 
data_3a
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C55 H90 Mg N2 P2 Pd, 0.5(C6 H14)'
_chemical_formula_sum 
 'C58 H97 Mg N2 P2 Pd' 
_chemical_formula_weight          1015.02 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mg'  'Mg'   0.1719   0.1771 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.2955   0.4335 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Pd'  'Pd'   0.1215   3.9337 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    11.9440(4) 
_cell_length_b                    12.0368(6) 
_cell_length_c                    22.8595(9) 
_cell_angle_alpha                 91.871(4) 
_cell_angle_beta                  104.635(3) 
_cell_angle_gamma                 112.172(4) 
_cell_volume                      2914.5(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     8239 
_cell_measurement_theta_min       3.9820 
_cell_measurement_theta_max       73.2830 
  
_exptl_crystal_description        'platy needles' 
_exptl_crystal_colour             Yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.157 
_exptl_crystal_F_000              1094 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.460 
_exptl_crystal_size_mid           0.293 
_exptl_crystal_size_min           0.021 
_exptl_absorpt_coefficient_mu     3.444 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.405 
_exptl_absorpt_correction_T_max   0.928 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  10.4115 
_diffrn_reflns_number             17027 
_diffrn_reflns_av_unetI/netI      0.0619 
_diffrn_reflns_av_R_equivalents   0.0388 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          4.007 
_diffrn_reflns_theta_max          73.483 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.941 
_diffrn_measured_fraction_theta_full  0.980 
_diffrn_reflns_Laue_measured_fraction_max    0.941 
_diffrn_reflns_Laue_measured_fraction_full   0.980 
_diffrn_reflns_point_group_measured_fraction_max   0.941 
_diffrn_reflns_point_group_measured_fraction_full  0.980 
_reflns_number_total              11034 
_reflns_number_gt                 9204 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0367P)²+0.1361P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          11034 
_refine_ls_number_parameters      613 
_refine_ls_number_restraints      43 
_refine_ls_R_factor_all           0.0477 
_refine_ls_R_factor_gt            0.0353 
_refine_ls_wR_factor_ref          0.0893 
_refine_ls_wR_factor_gt           0.0816 
_refine_ls_goodness_of_fit_ref    1.017 
_refine_ls_restrained_S_all       1.016 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Pd1 Pd 0.50445(2) 0.22264(2) 0.19894(2) 0.02395(6) Uani 1 1 d . . . . . 
Mg1 Mg 0.53956(8) 0.32227(8) 0.30579(4) 0.02616(17) Uani 1 1 d . . . . . 
H1 H 0.500(3) 0.171(3) 0.2600(13) 0.027(7) Uiso 1 1 d . . . . . 
N1 N 0.4136(2) 0.3264(2) 0.35177(10) 0.0304(5) Uani 1 1 d . . . . . 
C1 C 0.4382(3) 0.3327(3) 0.41184(12) 0.0346(6) Uani 1 1 d . . . . . 
C2 C 0.5585(3) 0.3617(3) 0.45121(12) 0.0352(6) Uani 1 1 d . . . . . 
H2A H 0.562069 0.350909 0.492522 0.042 Uiso 1 1 calc R U . . . 
C3 C 0.6752(3) 0.4047(3) 0.43822(12) 0.0323(5) Uani 1 1 d . . . . . 
N3 N 0.6869(2) 0.4107(2) 0.38206(10) 0.0298(4) Uani 1 1 d . . . . . 
C4 C 0.3339(3) 0.3105(3) 0.44260(14) 0.0464(8) Uani 1 1 d . . . . . 
H4A H 0.267303 0.331221 0.417081 0.070 Uiso 1 1 calc R U . . . 
H4B H 0.368770 0.361009 0.482616 0.070 Uiso 1 1 calc R U . . . 
H4C H 0.298542 0.224848 0.447882 0.070 Uiso 1 1 calc R U . . . 
C5 C 0.7911(3) 0.4487(3) 0.49275(13) 0.0464(8) Uani 1 1 d . . . . . 
H5A H 0.847751 0.410354 0.487218 0.070 Uiso 1 1 calc R U . . . 
H5B H 0.766045 0.427244 0.529854 0.070 Uiso 1 1 calc R U . . . 
H5C H 0.834854 0.536885 0.496524 0.070 Uiso 1 1 calc R U . . . 
C6 C 0.2915(3) 0.3086(3) 0.31339(12) 0.0358(6) Uani 1 1 d . . . . . 
C7 C 0.2735(3) 0.4104(3) 0.29104(13) 0.0377(6) Uani 1 1 d . . . . . 
C8 C 0.1576(3) 0.3908(4) 0.24935(14) 0.0484(8) Uani 1 1 d . . . . . 
H8A H 0.142328 0.458124 0.234512 0.058 Uiso 1 1 calc R U . . . 
C9 C 0.0658(3) 0.2765(4) 0.22953(16) 0.0598(11) Uani 1 1 d . . . . . 
H9A H -0.011804 0.265448 0.200727 0.072 Uiso 1 1 calc R U . . . 
C10 C 0.0843(3) 0.1774(4) 0.25078(17) 0.0619(11) Uani 1 1 d . . . . . 
H10A H 0.019786 0.098663 0.236013 0.074 Uiso 1 1 calc R U . . . 
C11 C 0.1967(3) 0.1910(3) 0.29379(14) 0.0471(8) Uani 1 1 d . . . . . 
C12 C 0.3784(3) 0.5365(3) 0.31149(13) 0.0408(7) Uani 1 1 d . . . . . 
H12A H 0.459233 0.528306 0.312969 0.049 Uiso 1 1 calc R U . . . 
C13 C 0.3669(4) 0.6285(4) 0.26828(16) 0.0544(8) Uani 1 1 d . . . . . 
H13A H 0.364517 0.598363 0.227445 0.082 Uiso 1 1 calc R U . . . 
H13B H 0.439733 0.705975 0.283556 0.082 Uiso 1 1 calc R U . . . 
H13C H 0.289201 0.640266 0.266132 0.082 Uiso 1 1 calc R U . . . 
C14 C 0.3903(4) 0.5868(4) 0.37606(16) 0.0571(9) Uani 1 1 d . . . . . 
H14A H 0.312339 0.595891 0.376588 0.086 Uiso 1 1 calc R U . . . 
H14B H 0.461420 0.666000 0.388681 0.086 Uiso 1 1 calc R U . . . 
H14C H 0.404673 0.530879 0.404327 0.086 Uiso 1 1 calc R U . . . 
C15 C 0.2128(4) 0.0804(3) 0.31736(18) 0.0590(10) Uani 1 1 d . . . . . 
H15A H 0.298027 0.108248 0.347694 0.071 Uiso 1 1 calc R U . . . 
C16 C 0.1134(5) 0.0179(4) 0.3508(2) 0.0821(15) Uani 1 1 d . . . . . 
H16A H 0.120732 0.075863 0.384143 0.123 Uiso 1 1 calc R U . . . 
H16B H 0.127552 -0.051179 0.367526 0.123 Uiso 1 1 calc R U . . . 
H16C H 0.028753 -0.010646 0.321990 0.123 Uiso 1 1 calc R U . . . 
C17 C 0.2065(5) -0.0101(4) 0.2668(2) 0.0835(14) Uani 1 1 d . . . . . 
H17A H 0.123461 -0.039332 0.236561 0.125 Uiso 1 1 calc R U . . . 
H17B H 0.219844 -0.078707 0.284555 0.125 Uiso 1 1 calc R U . . . 
H17C H 0.272163 0.029822 0.247025 0.125 Uiso 1 1 calc R U . . . 
C18 C 0.8100(3) 0.4735(3) 0.37439(12) 0.0336(6) Uani 1 1 d . . . . . 
C19 C 0.8795(3) 0.4078(3) 0.36335(13) 0.0390(6) Uani 1 1 d . . . . . 
C20 C 0.9953(3) 0.4707(4) 0.35160(15) 0.0508(8) Uani 1 1 d . . . . . 
H20A H 1.043515 0.427603 0.343954 0.061 Uiso 1 1 calc R U . . . 
C21 C 1.0399(3) 0.5939(4) 0.35098(17) 0.0565(9) Uani 1 1 d . . . . . 
H21A H 1.117997 0.635029 0.342474 0.068 Uiso 1 1 calc R U . . . 
C22 C 0.9717(3) 0.6577(4) 0.36265(17) 0.0515(8) Uani 1 1 d . . . . . 
H22A H 1.004287 0.743007 0.362817 0.062 Uiso 1 1 calc R U . . . 
C23 C 0.8553(3) 0.5994(3) 0.37428(13) 0.0393(6) Uani 1 1 d . . . . . 
C24 C 0.8330(3) 0.2722(3) 0.36472(16) 0.0491(8) Uani 1 1 d . . . . . 
H24A H 0.750978 0.245461 0.374888 0.059 Uiso 1 1 calc R U . . . 
C25 C 0.9240(5) 0.2403(4) 0.4139(2) 0.0784(14) Uani 1 1 d . . . . . 
H25A H 1.003220 0.259480 0.403382 0.118 Uiso 1 1 calc R U . . . 
H25B H 0.886424 0.153539 0.416665 0.118 Uiso 1 1 calc R U . . . 
H25C H 0.940835 0.287245 0.453289 0.118 Uiso 1 1 calc R U . . . 
C26 C 0.8084(4) 0.2029(4) 0.3024(2) 0.0687(12) Uani 1 1 d . . . . . 
H26A H 0.740394 0.214677 0.272523 0.103 Uiso 1 1 calc R U . . . 
H26B H 0.783683 0.116347 0.305547 0.103 Uiso 1 1 calc R U . . . 
H26C H 0.885317 0.233154 0.289330 0.103 Uiso 1 1 calc R U . . . 
C27 C 0.7807(3) 0.6726(3) 0.38453(15) 0.0446(7) Uani 1 1 d . . . . . 
H27A H 0.706146 0.617245 0.396567 0.054 Uiso 1 1 calc R U . . . 
C28 C 0.7310(4) 0.7167(4) 0.32642(18) 0.0609(10) Uani 1 1 d . . . . . 
H28A H 0.801952 0.773959 0.314297 0.091 Uiso 1 1 calc R U . . . 
H28B H 0.677121 0.757171 0.333377 0.091 Uiso 1 1 calc R U . . . 
H28C H 0.681743 0.647526 0.293915 0.091 Uiso 1 1 calc R U . . . 
C29 C 0.8560(4) 0.7801(4) 0.43614(19) 0.0675(11) Uani 1 1 d . . . . . 
H29A H 0.878672 0.749870 0.474789 0.101 Uiso 1 1 calc R U . . . 
H29B H 0.804461 0.825538 0.439532 0.101 Uiso 1 1 calc R U . . . 
H29C H 0.932964 0.833369 0.427013 0.101 Uiso 1 1 calc R U . . . 
P31 P 0.44970(6) 0.06360(6) 0.12087(3) 0.02587(13) Uani 1 1 d . . . . . 
C32 C 0.4625(3) 0.1346(3) 0.05018(11) 0.0319(5) Uani 1 1 d . . . . . 
H32A H 0.545444 0.147185 0.044197 0.038 Uiso 1 1 calc R U . . . 
H32B H 0.396402 0.077885 0.014725 0.038 Uiso 1 1 calc R U . . . 
C33 C 0.4488(3) 0.2562(2) 0.05146(11) 0.0292(5) Uani 1 1 d . . . . . 
H33A H 0.358208 0.240323 0.035674 0.035 Uiso 1 1 calc R U . . . 
H33B H 0.492393 0.303809 0.023333 0.035 Uiso 1 1 calc R U . . . 
P34 P 0.51327(6) 0.35068(6) 0.12875(3) 0.02495(13) Uani 1 1 d . . . . . 
C35 C 0.2831(3) -0.0474(2) 0.10138(12) 0.0316(5) Uani 1 1 d . . . . . 
H35A H 0.275099 -0.092691 0.137022 0.038 Uiso 1 1 calc R U . . . 
C36 C 0.1950(3) 0.0195(3) 0.09611(16) 0.0410(7) Uani 1 1 d . . . . . 
H36A H 0.223604 0.078443 0.133490 0.049 Uiso 1 1 calc R U . . . 
H36B H 0.198823 0.065065 0.060886 0.049 Uiso 1 1 calc R U . . . 
C37 C 0.0595(3) -0.0688(3) 0.08772(19) 0.0533(9) Uani 1 1 d . . . . . 
H37A H 0.054385 -0.108932 0.124647 0.064 Uiso 1 1 calc R U . . . 
H37B H 0.004371 -0.023510 0.082888 0.064 Uiso 1 1 calc R U . . . 
C38 C 0.0127(3) -0.1641(3) 0.0324(2) 0.0590(10) Uani 1 1 d . . . . . 
H38A H 0.009213 -0.124900 -0.005009 0.071 Uiso 1 1 calc R U . . . 
H38B H -0.073732 -0.222493 0.029634 0.071 Uiso 1 1 calc R U . . . 
C39 C 0.0991(3) -0.2314(3) 0.03656(17) 0.0501(8) Uani 1 1 d . . . . . 
H39A H 0.069555 -0.289654 -0.001172 0.060 Uiso 1 1 calc R U . . . 
H39B H 0.095275 -0.277850 0.071472 0.060 Uiso 1 1 calc R U . . . 
C40 C 0.2363(3) -0.1431(3) 0.04492(15) 0.0421(7) Uani 1 1 d . . . . . 
H40A H 0.290936 -0.188849 0.049619 0.050 Uiso 1 1 calc R U . . . 
H40B H 0.241707 -0.102509 0.008159 0.050 Uiso 1 1 calc R U . . . 
C41 C 0.5405(2) -0.0322(2) 0.12085(11) 0.0290(5) Uani 1 1 d . . . . . 
H41A H 0.505006 -0.086846 0.080931 0.035 Uiso 1 1 calc R U . . . 
C42 C 0.5275(3) -0.1099(3) 0.17229(14) 0.0381(6) Uani 1 1 d . . . . . 
H42A H 0.438033 -0.166128 0.164304 0.046 Uiso 1 1 calc R U . . . 
H42B H 0.552406 -0.056829 0.211377 0.046 Uiso 1 1 calc R U . . . 
C43 C 0.6093(3) -0.1832(3) 0.17806(17) 0.0464(8) Uani 1 1 d . . . . . 
H43A H 0.602210 -0.228079 0.213397 0.056 Uiso 1 1 calc R U . . . 
H43B H 0.577829 -0.243219 0.140851 0.056 Uiso 1 1 calc R U . . . 
C44 C 0.7474(3) -0.1018(3) 0.18655(16) 0.0462(8) Uani 1 1 d . . . . . 
H44A H 0.781495 -0.046563 0.225647 0.055 Uiso 1 1 calc R U . . . 
H44B H 0.796951 -0.152225 0.188205 0.055 Uiso 1 1 calc R U . . . 
C45 C 0.7600(3) -0.0282(3) 0.13416(15) 0.0424(7) Uani 1 1 d . . . . . 
H45A H 0.732655 -0.083453 0.095534 0.051 Uiso 1 1 calc R U . . . 
H45B H 0.849631 0.026564 0.141058 0.051 Uiso 1 1 calc R U . . . 
C46 C 0.6798(3) 0.0468(3) 0.12865(14) 0.0364(6) Uani 1 1 d . . . . . 
H46A H 0.686952 0.091104 0.093120 0.044 Uiso 1 1 calc R U . . . 
H46B H 0.712946 0.107448 0.165729 0.044 Uiso 1 1 calc R U . . . 
C47 C 0.6720(2) 0.4570(2) 0.12658(12) 0.0303(5) Uani 1 1 d . . . . . 
H47A H 0.662187 0.494190 0.088122 0.036 Uiso 1 1 calc R U . . . 
C48 C 0.7556(3) 0.3871(3) 0.12571(14) 0.0364(6) Uani 1 1 d . . . . . 
H48A H 0.760582 0.344458 0.161962 0.044 Uiso 1 1 calc R U . . . 
H48B H 0.716885 0.325336 0.088826 0.044 Uiso 1 1 calc R U . . . 
C49 C 0.8891(3) 0.4713(3) 0.12575(15) 0.0440(7) Uani 1 1 d . . . . . 
H49A H 0.941465 0.423700 0.127810 0.053 Uiso 1 1 calc R U . . . 
H49B H 0.885098 0.506588 0.087135 0.053 Uiso 1 1 calc R U . . . 
C50 C 0.9503(3) 0.5729(3) 0.17935(16) 0.0468(7) Uani 1 1 d . . . . . 
H50A H 1.033447 0.628869 0.176152 0.056 Uiso 1 1 calc R U . . . 
H50B H 0.964427 0.538333 0.217916 0.056 Uiso 1 1 calc R U . . . 
C51 C 0.8678(3) 0.6431(3) 0.18080(17) 0.0465(7) Uani 1 1 d . . . . . 
H51A H 0.906961 0.704554 0.217829 0.056 Uiso 1 1 calc R U . . . 
H51B H 0.862575 0.686105 0.144674 0.056 Uiso 1 1 calc R U . . . 
C52 C 0.7353(3) 0.5588(3) 0.18094(14) 0.0360(6) Uani 1 1 d . . . . . 
H52A H 0.683058 0.606501 0.179603 0.043 Uiso 1 1 calc R U . . . 
H52B H 0.739918 0.522936 0.219370 0.043 Uiso 1 1 calc R U . . . 
C53 C 0.4160(2) 0.4430(2) 0.11754(11) 0.0277(5) Uani 1 1 d . . . . . 
H53A H 0.451623 0.506440 0.154218 0.033 Uiso 1 1 calc R U . . . 
C54 C 0.4177(3) 0.5092(3) 0.06148(13) 0.0325(5) Uani 1 1 d . . . . . 
H54A H 0.390949 0.449877 0.024478 0.039 Uiso 1 1 calc R U . . . 
H54B H 0.504829 0.567881 0.065817 0.039 Uiso 1 1 calc R U . . . 
C55 C 0.3299(3) 0.5766(3) 0.05386(14) 0.0358(6) Uani 1 1 d . . . . . 
H55A H 0.360692 0.640621 0.089314 0.043 Uiso 1 1 calc R U . . . 
H55B H 0.331138 0.616236 0.016613 0.043 Uiso 1 1 calc R U . . . 
C56 C 0.1955(3) 0.4907(3) 0.04895(13) 0.0359(6) Uani 1 1 d . . . . . 
H56A H 0.162767 0.429084 0.012278 0.043 Uiso 1 1 calc R U . . . 
H56B H 0.140968 0.536450 0.044546 0.043 Uiso 1 1 calc R U . . . 
C57 C 0.1919(3) 0.4283(3) 0.10562(14) 0.0368(6) Uani 1 1 d . . . . . 
H57A H 0.104676 0.369314 0.100767 0.044 Uiso 1 1 calc R U . . . 
H57B H 0.215997 0.489477 0.141512 0.044 Uiso 1 1 calc R U . . . 
C58 C 0.2811(2) 0.3620(3) 0.11721(12) 0.0319(5) Uani 1 1 d . . . . . 
H58A H 0.247500 0.291029 0.085131 0.038 Uiso 1 1 calc R U . . . 
H58B H 0.283241 0.331642 0.157046 0.038 Uiso 1 1 calc R U . . . 
C61 C 0.535(3) -0.034(3) 0.3711(10) 0.084(6) Uiso 0.261(12) 1 d D U P A -1 
H61A H 0.598917 -0.029028 0.350166 0.126 Uiso 0.261(12) 1 calc R U P A -1 
H61B H 0.469197 -0.116586 0.361321 0.126 Uiso 0.261(12) 1 calc R U P A -1 
H61C H 0.497987 0.023687 0.357719 0.126 Uiso 0.261(12) 1 calc R U P A -1 
C62 C 0.596(2) -0.005(3) 0.4388(10) 0.111(7) Uiso 0.261(12) 1 d D U P A -1 
H62A H 0.635101 -0.063124 0.452394 0.133 Uiso 0.261(12) 1 calc R U P A -1 
H62B H 0.663943 0.077406 0.448785 0.133 Uiso 0.261(12) 1 calc R U P A -1 
C63 C 0.501(3) -0.013(4) 0.4715(11) 0.124(7) Uiso 0.261(12) 1 d D U P A -1 
H63A H 0.434783 -0.096417 0.462660 0.149 Uiso 0.261(12) 1 calc R U P A -1 
H63B H 0.459704 0.042648 0.456731 0.149 Uiso 0.261(12) 1 calc R U P A -1 
C64 C 0.562(3) 0.021(5) 0.5395(11) 0.172(9) Uiso 0.261(12) 1 d D U P A -1 
H64A H 0.622003 -0.018224 0.552537 0.206 Uiso 0.261(12) 1 calc R U P A -1 
H64B H 0.609109 0.109459 0.549626 0.206 Uiso 0.261(12) 1 calc R U P A -1 
C65 C 0.463(3) -0.020(5) 0.5729(14) 0.172(11) Uiso 0.261(12) 1 d D U P A -1 
H65A H 0.385724 -0.012058 0.549094 0.207 Uiso 0.261(12) 1 calc R U P A -1 
H65B H 0.441610 -0.106602 0.577867 0.207 Uiso 0.261(12) 1 calc R U P A -1 
C66 C 0.513(4) 0.056(5) 0.6344(16) 0.179(14) Uiso 0.261(12) 1 d D U P A -1 
H66A H 0.448253 0.028956 0.656201 0.269 Uiso 0.261(12) 1 calc R U P A -1 
H66B H 0.588765 0.046552 0.657907 0.269 Uiso 0.261(12) 1 calc R U P A -1 
H66C H 0.533015 0.140867 0.629205 0.269 Uiso 0.261(12) 1 calc R U P A -1 
C61' C 0.575(3) -0.031(3) 0.3734(11) 0.082(6) Uiso 0.239(12) 1 d D U P A -2 
H61D H 0.558594 0.001023 0.334541 0.123 Uiso 0.239(12) 1 calc R U P A -2 
H61E H 0.665668 0.002357 0.393430 0.123 Uiso 0.239(12) 1 calc R U P A -2 
H61F H 0.541989 -0.119229 0.365625 0.123 Uiso 0.239(12) 1 calc R U P A -2 
C62' C 0.509(3) 0.006(4) 0.4142(12) 0.118(7) Uiso 0.239(12) 1 d D U P A -2 
H62C H 0.541507 0.095964 0.421724 0.142 Uiso 0.239(12) 1 calc R U P A -2 
H62D H 0.417558 -0.025888 0.393858 0.142 Uiso 0.239(12) 1 calc R U P A -2 
C63' C 0.534(4) -0.042(4) 0.4736(14) 0.143(8) Uiso 0.239(12) 1 d D U P A -2 
H63C H 0.473092 -0.126857 0.468485 0.172 Uiso 0.239(12) 1 calc R U P A -2 
H63D H 0.619659 -0.040396 0.484439 0.172 Uiso 0.239(12) 1 calc R U P A -2 
C64' C 0.521(4) 0.030(5) 0.5248(15) 0.169(10) Uiso 0.239(12) 1 d D U P A -2 
H64C H 0.532749 0.111784 0.514773 0.203 Uiso 0.239(12) 1 calc R U P A -2 
H64D H 0.588801 0.038093 0.562410 0.203 Uiso 0.239(12) 1 calc R U P A -2 
C65' C 0.395(3) -0.030(5) 0.5364(19) 0.183(11) Uiso 0.239(12) 1 d D U P A -2 
H65C H 0.374426 -0.117951 0.537254 0.219 Uiso 0.239(12) 1 calc R U P A -2 
H65D H 0.328955 -0.021143 0.503319 0.219 Uiso 0.239(12) 1 calc R U P A -2 
C66' C 0.402(5) 0.029(5) 0.5967(19) 0.179(12) Uiso 0.239(12) 1 d D U P A -2 
H66D H 0.319837 -0.009332 0.605044 0.268 Uiso 0.239(12) 1 calc R U P A -2 
H66E H 0.467111 0.018802 0.629186 0.268 Uiso 0.239(12) 1 calc R U P A -2 
H66F H 0.421793 0.115286 0.595364 0.268 Uiso 0.239(12) 1 calc R U P A -2 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Pd1 P34 2.2549(6) . ? 
Pd1 P31 2.3494(6) . ? 
Pd1 Mg1 2.5479(8) . ? 
Mg1 N3 2.046(2) . ? 
Mg1 N1 2.055(2) . ? 
N1 C1 1.323(4) . ? 
N1 C6 1.431(4) . ? 
C1 C2 1.395(4) . ? 
C1 C4 1.523(4) . ? 
C2 C3 1.404(4) . ? 
C3 N3 1.328(4) . ? 
C3 C5 1.511(4) . ? 
N3 C18 1.436(4) . ? 
C6 C11 1.407(5) . ? 
C6 C7 1.412(5) . ? 
C7 C8 1.398(4) . ? 
C7 C12 1.522(5) . ? 
C8 C9 1.368(6) . ? 
C9 C10 1.375(7) . ? 
C10 C11 1.398(5) . ? 
C11 C15 1.512(6) . ? 
C12 C14 1.529(4) . ? 
C12 C13 1.529(5) . ? 
C15 C17 1.529(6) . ? 
C15 C16 1.543(6) . ? 
C18 C19 1.402(4) . ? 
C18 C23 1.404(4) . ? 
C19 C20 1.403(5) . ? 
C19 C24 1.517(5) . ? 
C20 C21 1.375(6) . ? 
C21 C22 1.376(6) . ? 
C22 C23 1.399(4) . ? 
C23 C27 1.520(5) . ? 
C24 C25 1.522(5) . ? 
C24 C26 1.528(5) . ? 
C27 C28 1.511(5) . ? 
C27 C29 1.536(5) . ? 
P31 C35 1.857(3) . ? 
P31 C41 1.858(3) . ? 
P31 C32 1.866(3) . ? 
C32 C33 1.533(4) . ? 
C33 P34 1.878(3) . ? 
P34 C47 1.859(3) . ? 
P34 C53 1.869(3) . ? 
C35 C36 1.534(4) . ? 
C35 C40 1.536(4) . ? 
C36 C37 1.522(4) . ? 
C37 C38 1.513(5) . ? 
C38 C39 1.523(5) . ? 
C39 C40 1.537(5) . ? 
C41 C42 1.529(4) . ? 
C41 C46 1.533(4) . ? 
C42 C43 1.530(4) . ? 
C43 C44 1.525(5) . ? 
C44 C45 1.517(5) . ? 
C45 C46 1.533(4) . ? 
C47 C52 1.531(4) . ? 
C47 C48 1.533(4) . ? 
C48 C49 1.532(4) . ? 
C49 C50 1.518(5) . ? 
C50 C51 1.527(5) . ? 
C51 C52 1.525(4) . ? 
C53 C54 1.532(4) . ? 
C53 C58 1.534(4) . ? 
C54 C55 1.532(4) . ? 
C55 C56 1.519(4) . ? 
C56 C57 1.520(4) . ? 
C57 C58 1.534(4) . ? 
C61 C62 1.500(10) . ? 
C62 C63 1.494(10) . ? 
C63 C64 1.507(10) . ? 
C64 C65 1.500(10) . ? 
C65 C66 1.499(10) . ? 
C61' C62' 1.509(10) . ? 
C62' C63' 1.496(10) . ? 
C63' C64' 1.496(10) . ? 
C64' C65' 1.500(10) . ? 
C65' C66' 1.504(10) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
P34 Pd1 P31 89.22(2) . . ? 
P34 Pd1 Mg1 113.31(3) . . ? 
P31 Pd1 Mg1 157.12(3) . . ? 
N3 Mg1 N1 90.49(9) . . ? 
N3 Mg1 Pd1 138.17(7) . . ? 
N1 Mg1 Pd1 131.09(7) . . ? 
C1 N1 C6 121.9(2) . . ? 
C1 N1 Mg1 123.1(2) . . ? 
C6 N1 Mg1 114.72(16) . . ? 
N1 C1 C2 123.6(3) . . ? 
N1 C1 C4 120.9(3) . . ? 
C2 C1 C4 115.5(2) . . ? 
C1 C2 C3 129.0(3) . . ? 
N3 C3 C2 123.7(2) . . ? 
N3 C3 C5 120.2(3) . . ? 
C2 C3 C5 116.1(2) . . ? 
C3 N3 C18 118.9(2) . . ? 
C3 N3 Mg1 122.75(19) . . ? 
C18 N3 Mg1 118.17(17) . . ? 
C11 C6 C7 121.2(3) . . ? 
C11 C6 N1 120.4(3) . . ? 
C7 C6 N1 118.1(3) . . ? 
C8 C7 C6 117.8(3) . . ? 
C8 C7 C12 121.6(3) . . ? 
C6 C7 C12 120.5(3) . . ? 
C9 C8 C7 121.1(4) . . ? 
C8 C9 C10 120.8(3) . . ? 
C9 C10 C11 120.9(4) . . ? 
C10 C11 C6 118.0(4) . . ? 
C10 C11 C15 119.6(3) . . ? 
C6 C11 C15 122.4(3) . . ? 
C7 C12 C14 111.5(3) . . ? 
C7 C12 C13 114.5(3) . . ? 
C14 C12 C13 109.6(3) . . ? 
C11 C15 C17 112.6(4) . . ? 
C11 C15 C16 110.4(4) . . ? 
C17 C15 C16 110.3(4) . . ? 
C19 C18 C23 121.0(3) . . ? 
C19 C18 N3 119.8(3) . . ? 
C23 C18 N3 119.1(3) . . ? 
C18 C19 C20 118.4(3) . . ? 
C18 C19 C24 121.5(3) . . ? 
C20 C19 C24 120.0(3) . . ? 
C21 C20 C19 120.9(3) . . ? 
C20 C21 C22 120.2(3) . . ? 
C21 C22 C23 121.3(4) . . ? 
C22 C23 C18 118.2(3) . . ? 
C22 C23 C27 119.6(3) . . ? 
C18 C23 C27 122.2(3) . . ? 
C19 C24 C25 111.8(3) . . ? 
C19 C24 C26 111.6(3) . . ? 
C25 C24 C26 110.4(3) . . ? 
C28 C27 C23 111.2(3) . . ? 
C28 C27 C29 109.9(3) . . ? 
C23 C27 C29 113.2(3) . . ? 
C35 P31 C41 103.96(12) . . ? 
C35 P31 C32 104.37(13) . . ? 
C41 P31 C32 102.01(12) . . ? 
C35 P31 Pd1 114.51(9) . . ? 
C41 P31 Pd1 123.67(8) . . ? 
C32 P31 Pd1 106.15(9) . . ? 
C33 C32 P31 113.84(18) . . ? 
C32 C33 P34 114.99(17) . . ? 
C47 P34 C53 104.70(12) . . ? 
C47 P34 C33 102.11(12) . . ? 
C53 P34 C33 99.93(11) . . ? 
C47 P34 Pd1 117.54(8) . . ? 
C53 P34 Pd1 122.09(8) . . ? 
C33 P34 Pd1 107.30(8) . . ? 
C36 C35 C40 109.9(2) . . ? 
C36 C35 P31 110.01(19) . . ? 
C40 C35 P31 117.0(2) . . ? 
C37 C36 C35 111.1(3) . . ? 
C38 C37 C36 111.5(3) . . ? 
C37 C38 C39 110.9(3) . . ? 
C38 C39 C40 111.2(3) . . ? 
C35 C40 C39 110.8(3) . . ? 
C42 C41 C46 110.4(2) . . ? 
C42 C41 P31 109.47(19) . . ? 
C46 C41 P31 110.58(18) . . ? 
C41 C42 C43 111.9(3) . . ? 
C44 C43 C42 111.6(3) . . ? 
C45 C44 C43 110.3(3) . . ? 
C44 C45 C46 110.9(3) . . ? 
C45 C46 C41 112.2(2) . . ? 
C52 C47 C48 109.9(2) . . ? 
C52 C47 P34 111.91(18) . . ? 
C48 C47 P34 109.67(19) . . ? 
C49 C48 C47 111.8(2) . . ? 
C50 C49 C48 111.6(3) . . ? 
C49 C50 C51 111.2(3) . . ? 
C52 C51 C50 111.3(3) . . ? 
C51 C52 C47 112.0(3) . . ? 
C54 C53 C58 111.8(2) . . ? 
C54 C53 P34 115.00(18) . . ? 
C58 C53 P34 108.81(17) . . ? 
C53 C54 C55 111.4(2) . . ? 
C56 C55 C54 111.2(2) . . ? 
C55 C56 C57 110.1(2) . . ? 
C56 C57 C58 112.2(2) . . ? 
C57 C58 C53 112.9(2) . . ? 
C63 C62 C61 110.2(13) . . ? 
C62 C63 C64 110.8(14) . . ? 
C65 C64 C63 110.2(14) . . ? 
C66 C65 C64 109.5(14) . . ? 
C63' C62' C61' 109.8(14) . . ? 
C64' C63' C62' 113.1(15) . . ? 
C63' C64' C65' 111.8(15) . . ? 
C64' C65' C66' 108.4(14) . . ? 
  
_refine_diff_density_max    0.549 
_refine_diff_density_min   -0.581 
_refine_diff_density_rms    0.065 
  
  
  
#===END

 
data_4b 
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C76 H117 Mg2 N4 P Pt, C6 H14'
_chemical_formula_sum 
 'C82 H131 Mg2 N4 P Pt' 
_chemical_formula_weight          1447.58 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mg'  'Mg'   0.0486   0.0363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Pt'  'Pt'  -1.7033   8.3905 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    14.8444(3) 
_cell_length_b                    16.0913(2) 
_cell_length_c                    16.9949(3) 
_cell_angle_alpha                 96.1668(14) 
_cell_angle_beta                  97.1851(15) 
_cell_angle_gamma                 97.9294(14) 
_cell_volume                      3956.85(12) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     19343 
_cell_measurement_theta_min       2.6910 
_cell_measurement_theta_max       28.0940 
  
_exptl_crystal_description        blocks 
_exptl_crystal_colour             Yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.215 
_exptl_crystal_F_000              1536 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.397 
_exptl_crystal_size_mid           0.374 
_exptl_crystal_size_min           0.343 
_exptl_absorpt_coefficient_mu     1.852 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.581 
_exptl_absorpt_correction_T_max   0.641 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    'Enhance (Mo) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur 3 E' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  16.0382 
_diffrn_reflns_number             53374 
_diffrn_reflns_av_unetI/netI      0.0379 
_diffrn_reflns_av_R_equivalents   0.0291 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.436 
_diffrn_reflns_theta_max          28.353 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.857 
_diffrn_measured_fraction_theta_full  0.997 
_diffrn_reflns_Laue_measured_fraction_max    0.857 
_diffrn_reflns_Laue_measured_fraction_full   0.997 
_diffrn_reflns_point_group_measured_fraction_max   0.857 
_diffrn_reflns_point_group_measured_fraction_full  0.997 
_reflns_number_total              16946 
_reflns_number_gt                 15062 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0210P)²+2.9305P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          16946 
_refine_ls_number_parameters      841 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0357 
_refine_ls_R_factor_gt            0.0272 
_refine_ls_wR_factor_ref          0.0591 
_refine_ls_wR_factor_gt           0.0557 
_refine_ls_goodness_of_fit_ref    1.044 
_refine_ls_restrained_S_all       1.044 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Pt1 Pt 0.29183(2) 0.75326(2) 0.26752(2) 0.01734(3) Uani 1 1 d . . . . . 
Mg2 Mg 0.40529(5) 0.66371(5) 0.20728(4) 0.01664(16) Uani 1 1 d . . . . . 
Mg3 Mg 0.32109(5) 0.84473(5) 0.15362(4) 0.01776(16) Uani 1 1 d . . . . . 
H1 H 0.3561(19) 0.6920(18) 0.3071(17) 0.047(9) Uiso 1 1 d . . . . . 
H2 H 0.229(2) 0.8165(19) 0.2249(18) 0.052(9) Uiso 1 1 d . . . . . 
P1 P 0.20035(4) 0.74464(4) 0.36917(4) 0.01865(13) Uani 1 1 d . . . . . 
C1 C 0.24753(17) 0.69446(16) 0.45582(14) 0.0237(5) Uani 1 1 d . . . . . 
H1A H 0.260255 0.638100 0.432865 0.028 Uiso 1 1 calc R U . . . 
C2 C 0.34017(18) 0.74254(17) 0.49807(16) 0.0325(6) Uani 1 1 d . . . . . 
H2A H 0.331392 0.798658 0.523352 0.039 Uiso 1 1 calc R U . . . 
H2B H 0.382610 0.751629 0.458202 0.039 Uiso 1 1 calc R U . . . 
C3 C 0.3828(2) 0.6937(2) 0.56202(17) 0.0399(7) Uani 1 1 d . . . . . 
H3A H 0.397536 0.640196 0.535938 0.048 Uiso 1 1 calc R U . . . 
H3B H 0.440897 0.727665 0.590006 0.048 Uiso 1 1 calc R U . . . 
C4 C 0.3188(2) 0.6740(2) 0.62235(17) 0.0457(8) Uani 1 1 d . . . . . 
H4A H 0.309881 0.727407 0.653041 0.055 Uiso 1 1 calc R U . . . 
H4B H 0.346843 0.639217 0.660414 0.055 Uiso 1 1 calc R U . . . 
C5 C 0.2266(2) 0.6269(2) 0.58166(17) 0.0442(8) Uani 1 1 d . . . . . 
H5A H 0.184901 0.618081 0.622162 0.053 Uiso 1 1 calc R U . . . 
H5B H 0.234631 0.570732 0.556065 0.053 Uiso 1 1 calc R U . . . 
C6 C 0.18311(19) 0.67614(19) 0.51819(16) 0.0347(6) Uani 1 1 d . . . . . 
H6A H 0.169828 0.730178 0.544450 0.042 Uiso 1 1 calc R U . . . 
H6B H 0.124254 0.642801 0.491102 0.042 Uiso 1 1 calc R U . . . 
C7 C 0.08643(16) 0.67791(15) 0.33701(14) 0.0232(5) Uani 1 1 d . . . . . 
H7A H 0.046759 0.690057 0.378959 0.028 Uiso 1 1 calc R U . . . 
C8 C 0.09070(19) 0.58252(16) 0.32852(17) 0.0333(6) Uani 1 1 d . . . . . 
H8A H 0.126093 0.567549 0.284807 0.040 Uiso 1 1 calc R U . . . 
H8B H 0.122367 0.567708 0.378726 0.040 Uiso 1 1 calc R U . . . 
C9 C -0.0067(2) 0.53261(18) 0.31021(18) 0.0401(7) Uani 1 1 d . . . . . 
H9A H -0.003140 0.471328 0.303442 0.048 Uiso 1 1 calc R U . . . 
H9B H -0.040086 0.544527 0.356065 0.048 Uiso 1 1 calc R U . . . 
C10 C -0.0598(2) 0.55497(19) 0.23534(19) 0.0447(8) Uani 1 1 d . . . . . 
H10A H -0.123916 0.525641 0.228786 0.054 Uiso 1 1 calc R U . . . 
H10B H -0.031905 0.534914 0.188233 0.054 Uiso 1 1 calc R U . . . 
C11 C -0.0598(2) 0.64999(19) 0.23882(18) 0.0418(7) Uani 1 1 d . . . . . 
H11A H -0.096225 0.668698 0.280541 0.050 Uiso 1 1 calc R U . . . 
H11B H -0.089155 0.662820 0.186850 0.050 Uiso 1 1 calc R U . . . 
C12 C 0.03817(18) 0.69833(17) 0.25762(15) 0.0303(6) Uani 1 1 d . . . . . 
H12B H 0.036374 0.759872 0.261018 0.036 Uiso 1 1 calc R U . . . 
H12A H 0.073339 0.682686 0.213934 0.036 Uiso 1 1 calc R U . . . 
C13 C 0.17128(16) 0.84370(15) 0.42030(14) 0.0225(5) Uani 1 1 d . . . . . 
H13A H 0.159522 0.831198 0.474812 0.027 Uiso 1 1 calc R U . . . 
C14 C 0.08522(18) 0.87520(16) 0.38277(16) 0.0289(6) Uani 1 1 d . . . . . 
H14A H 0.032350 0.828907 0.375172 0.035 Uiso 1 1 calc R U . . . 
H14B H 0.094651 0.891740 0.329597 0.035 Uiso 1 1 calc R U . . . 
C15 C 0.06378(19) 0.95110(17) 0.43578(17) 0.0345(6) Uani 1 1 d . . . . . 
H15A H 0.010585 0.972575 0.408203 0.041 Uiso 1 1 calc R U . . . 
H15B H 0.046517 0.932474 0.486246 0.041 Uiso 1 1 calc R U . . . 
C16 C 0.1449(2) 1.02221(17) 0.45507(17) 0.0359(7) Uani 1 1 d . . . . . 
H16A H 0.155746 1.047423 0.405801 0.043 Uiso 1 1 calc R U . . . 
H16B H 0.130472 1.066919 0.494144 0.043 Uiso 1 1 calc R U . . . 
C17 C 0.2311(2) 0.99057(17) 0.48924(17) 0.0346(7) Uani 1 1 d . . . . . 
H17A H 0.223106 0.971926 0.541920 0.042 Uiso 1 1 calc R U . . . 
H17B H 0.283602 1.037269 0.497341 0.042 Uiso 1 1 calc R U . . . 
C18 C 0.25201(17) 0.91689(15) 0.43337(16) 0.0279(6) Uani 1 1 d . . . . . 
H18A H 0.308508 0.897233 0.456928 0.033 Uiso 1 1 calc R U . . . 
H18B H 0.262669 0.935978 0.381376 0.033 Uiso 1 1 calc R U . . . 
N21 N 0.54329(12) 0.65588(12) 0.19800(11) 0.0178(4) Uani 1 1 d . . . . . 
C21 C 0.56853(15) 0.59214(15) 0.15312(14) 0.0193(5) Uani 1 1 d . . . . . 
C22 C 0.50779(15) 0.52266(14) 0.11167(14) 0.0195(5) Uani 1 1 d . . . . . 
H22A H 0.531472 0.490666 0.070920 0.023 Uiso 1 1 calc R U . . . 
C23 C 0.41713(15) 0.49337(14) 0.12147(13) 0.0173(5) Uani 1 1 d . . . . . 
N23 N 0.36741(12) 0.53603(11) 0.16677(11) 0.0162(4) Uani 1 1 d . . . . . 
C24 C 0.66971(16) 0.58994(16) 0.14629(16) 0.0281(6) Uani 1 1 d . . . . . 
H24A H 0.693799 0.638076 0.120256 0.042 Uiso 1 1 calc R U . . . 
H24B H 0.675919 0.537083 0.114424 0.042 Uiso 1 1 calc R U . . . 
H24C H 0.704411 0.593249 0.199818 0.042 Uiso 1 1 calc R U . . . 
C25 C 0.37737(17) 0.40554(15) 0.07961(16) 0.0264(6) Uani 1 1 d . . . . . 
H25A H 0.372144 0.365945 0.119366 0.040 Uiso 1 1 calc R U . . . 
H25B H 0.417874 0.387250 0.042039 0.040 Uiso 1 1 calc R U . . . 
H25C H 0.316394 0.406684 0.050384 0.040 Uiso 1 1 calc R U . . . 
C26 C 0.61733(16) 0.71766(14) 0.24197(14) 0.0208(5) Uani 1 1 d . . . . . 
C27 C 0.66177(17) 0.78100(16) 0.20308(15) 0.0255(5) Uani 1 1 d . . . . . 
C28 C 0.73498(19) 0.83726(18) 0.24696(18) 0.0369(7) Uani 1 1 d . . . . . 
H28A H 0.766287 0.880120 0.221624 0.044 Uiso 1 1 calc R U . . . 
C29 C 0.7629(2) 0.83197(19) 0.32640(19) 0.0433(8) Uani 1 1 d . . . . . 
H29A H 0.813337 0.870679 0.355176 0.052 Uiso 1 1 calc R U . . . 
C30 C 0.71785(19) 0.77081(18) 0.36410(17) 0.0366(7) Uani 1 1 d . . . . . 
H30A H 0.737203 0.768201 0.419093 0.044 Uiso 1 1 calc R U . . . 
C31 C 0.64417(17) 0.71241(16) 0.32311(15) 0.0258(6) Uani 1 1 d . . . . . 
C32 C 0.63024(18) 0.78892(17) 0.11607(15) 0.0290(6) Uani 1 1 d . . . . . 
H32A H 0.601647 0.731265 0.089322 0.035 Uiso 1 1 calc R U . . . 
C33 C 0.55572(19) 0.84557(17) 0.11094(17) 0.0342(6) Uani 1 1 d . . . . . 
H33A H 0.505063 0.822536 0.137994 0.051 Uiso 1 1 calc R U . . . 
H33B H 0.532751 0.847769 0.054691 0.051 Uiso 1 1 calc R U . . . 
H33C H 0.581534 0.902732 0.136846 0.051 Uiso 1 1 calc R U . . . 
C34 C 0.7081(2) 0.8204(2) 0.07032(19) 0.0483(8) Uani 1 1 d . . . . . 
H34A H 0.684108 0.817184 0.013486 0.072 Uiso 1 1 calc R U . . . 
H34B H 0.756501 0.784931 0.076637 0.072 Uiso 1 1 calc R U . . . 
H34C H 0.733450 0.879129 0.091539 0.072 Uiso 1 1 calc R U . . . 
C35 C 0.59673(19) 0.64397(17) 0.36524(15) 0.0308(6) Uani 1 1 d . . . . . 
H35A H 0.533799 0.625739 0.334588 0.037 Uiso 1 1 calc R U . . . 
C36 C 0.6437(3) 0.5669(2) 0.3635(2) 0.0649(11) Uani 1 1 d . . . . . 
H36A H 0.641032 0.541569 0.308042 0.097 Uiso 1 1 calc R U . . . 
H36B H 0.612721 0.525656 0.393628 0.097 Uiso 1 1 calc R U . . . 
H36C H 0.708075 0.583109 0.387854 0.097 Uiso 1 1 calc R U . . . 
C37 C 0.5841(2) 0.6755(2) 0.45007(18) 0.0508(8) Uani 1 1 d . . . . . 
H37A H 0.644168 0.688777 0.483679 0.076 Uiso 1 1 calc R U . . . 
H37B H 0.545116 0.631583 0.471368 0.076 Uiso 1 1 calc R U . . . 
H37C H 0.554919 0.726545 0.449894 0.076 Uiso 1 1 calc R U . . . 
C38 C 0.28594(15) 0.48711(13) 0.18597(13) 0.0168(5) Uani 1 1 d . . . . . 
C39 C 0.29326(16) 0.44654(15) 0.25532(14) 0.0212(5) Uani 1 1 d . . . . . 
C40 C 0.21593(18) 0.39611(16) 0.27171(16) 0.0284(6) Uani 1 1 d . . . . . 
H40A H 0.220133 0.367934 0.318068 0.034 Uiso 1 1 calc R U . . . 
C41 C 0.13309(17) 0.38597(16) 0.22222(16) 0.0288(6) Uani 1 1 d . . . . . 
H41A H 0.081081 0.350684 0.234148 0.035 Uiso 1 1 calc R U . . . 
C42 C 0.12632(17) 0.42752(16) 0.15516(15) 0.0261(6) Uani 1 1 d . . . . . 
H42A H 0.068941 0.421104 0.121636 0.031 Uiso 1 1 calc R U . . . 
C43 C 0.20163(16) 0.47845(14) 0.13575(14) 0.0197(5) Uani 1 1 d . . . . . 
C44 C 0.38395(18) 0.45312(17) 0.30999(16) 0.0315(6) Uani 1 1 d . . . . . 
H44A H 0.430736 0.492477 0.288989 0.038 Uiso 1 1 calc R U . . . 
C45 C 0.4175(3) 0.3679(2) 0.3098(2) 0.0662(11) Uani 1 1 d . . . . . 
H45A H 0.375026 0.329124 0.333638 0.099 Uiso 1 1 calc R U . . . 
H45B H 0.478885 0.375354 0.341040 0.099 Uiso 1 1 calc R U . . . 
H45C H 0.420312 0.344322 0.254723 0.099 Uiso 1 1 calc R U . . . 
C46 C 0.3770(2) 0.4898(2) 0.39407(18) 0.0555(9) Uani 1 1 d . . . . . 
H46A H 0.361016 0.546861 0.393748 0.083 Uiso 1 1 calc R U . . . 
H46B H 0.436109 0.492486 0.427883 0.083 Uiso 1 1 calc R U . . . 
H46C H 0.329289 0.453853 0.415238 0.083 Uiso 1 1 calc R U . . . 
C47 C 0.19136(16) 0.52246(16) 0.06177(14) 0.0233(5) Uani 1 1 d . . . . . 
H47A H 0.254500 0.542258 0.049850 0.028 Uiso 1 1 calc R U . . . 
C48 C 0.14531(19) 0.60007(17) 0.07723(16) 0.0327(6) Uani 1 1 d . . . . . 
H48A H 0.083834 0.582839 0.090873 0.049 Uiso 1 1 calc R U . . . 
H48B H 0.140229 0.628620 0.029110 0.049 Uiso 1 1 calc R U . . . 
H48C H 0.182156 0.638840 0.121689 0.049 Uiso 1 1 calc R U . . . 
C49 C 0.13944(19) 0.46407(19) -0.01206(15) 0.0358(7) Uani 1 1 d . . . . . 
H49A H 0.168227 0.413068 -0.019583 0.054 Uiso 1 1 calc R U . . . 
H49B H 0.141625 0.493723 -0.059384 0.054 Uiso 1 1 calc R U . . . 
H49C H 0.075301 0.448135 -0.004340 0.054 Uiso 1 1 calc R U . . . 
N51 N 0.29392(12) 0.84921(11) 0.03046(11) 0.0169(4) Uani 1 1 d . . . . . 
C51 C 0.33275(16) 0.91296(15) -0.00397(14) 0.0209(5) Uani 1 1 d . . . . . 
C52 C 0.38923(17) 0.98519(15) 0.03727(14) 0.0232(5) Uani 1 1 d . . . . . 
H52A H 0.425050 1.017777 0.005610 0.028 Uiso 1 1 calc R U . . . 
C53 C 0.40048(16) 1.01630(14) 0.11849(15) 0.0219(5) Uani 1 1 d . . . . . 
N53 N 0.36920(13) 0.97347(12) 0.17487(11) 0.0202(4) Uani 1 1 d . . . . . 
C54 C 0.31407(19) 0.91286(16) -0.09403(15) 0.0298(6) Uani 1 1 d . . . . . 
H54A H 0.337347 0.864887 -0.120848 0.045 Uiso 1 1 calc R U . . . 
H54B H 0.345078 0.965754 -0.108392 0.045 Uiso 1 1 calc R U . . . 
H54C H 0.247755 0.907883 -0.110894 0.045 Uiso 1 1 calc R U . . . 
C55 C 0.4490(2) 1.10697(16) 0.13981(17) 0.0346(7) Uani 1 1 d . . . . . 
H55A H 0.403335 1.144792 0.146510 0.052 Uiso 1 1 calc R U . . . 
H55B H 0.483639 1.122844 0.096872 0.052 Uiso 1 1 calc R U . . . 
H55C H 0.491206 1.111745 0.189812 0.052 Uiso 1 1 calc R U . . . 
C56 C 0.23145(16) 0.78497(14) -0.02325(13) 0.0182(5) Uani 1 1 d . . . . . 
C57 C 0.26598(16) 0.72463(14) -0.07211(13) 0.0190(5) Uani 1 1 d . . . . . 
C58 C 0.20414(17) 0.66751(15) -0.12768(15) 0.0253(5) Uani 1 1 d . . . . . 
H58A H 0.226376 0.626203 -0.161257 0.030 Uiso 1 1 calc R U . . . 
C59 C 0.11094(17) 0.67025(16) -0.13453(15) 0.0284(6) Uani 1 1 d . . . . . 
H59A H 0.069686 0.631925 -0.173601 0.034 Uiso 1 1 calc R U . . . 
C60 C 0.07771(17) 0.72845(16) -0.08480(16) 0.0287(6) Uani 1 1 d . . . . . 
H60A H 0.013419 0.729401 -0.089670 0.034 Uiso 1 1 calc R U . . . 
C61 C 0.13650(16) 0.78581(15) -0.02763(15) 0.0233(5) Uani 1 1 d . . . . . 
C62 C 0.36826(16) 0.72016(15) -0.06426(14) 0.0200(5) Uani 1 1 d . . . . . 
H62A H 0.401657 0.778361 -0.044232 0.024 Uiso 1 1 calc R U . . . 
C63 C 0.39233(17) 0.66309(16) -0.00117(15) 0.0258(5) Uani 1 1 d . . . . . 
H63A H 0.370814 0.682886 0.048730 0.039 Uiso 1 1 calc R U . . . 
H63B H 0.459092 0.664804 0.008315 0.039 Uiso 1 1 calc R U . . . 
H63C H 0.362551 0.604909 -0.020013 0.039 Uiso 1 1 calc R U . . . 
C64 C 0.40130(18) 0.69185(17) -0.14285(15) 0.0301(6) Uani 1 1 d . . . . . 
H64A H 0.468504 0.697457 -0.134730 0.045 Uiso 1 1 calc R U . . . 
H64B H 0.381658 0.727274 -0.183216 0.045 Uiso 1 1 calc R U . . . 
H64C H 0.374970 0.632631 -0.161099 0.045 Uiso 1 1 calc R U . . . 
C65 C 0.09884(18) 0.85019(18) 0.02602(16) 0.0327(6) Uani 1 1 d . . . . . 
H65A H 0.145232 0.867039 0.075114 0.039 Uiso 1 1 calc R U . . . 
C66 C 0.0902(3) 0.9301(2) -0.0135(2) 0.0646(11) Uani 1 1 d . . . . . 
H66A H 0.150643 0.954716 -0.024800 0.097 Uiso 1 1 calc R U . . . 
H66B H 0.066757 0.971074 0.022488 0.097 Uiso 1 1 calc R U . . . 
H66C H 0.047629 0.915737 -0.063614 0.097 Uiso 1 1 calc R U . . . 
C67 C 0.0092(2) 0.8145(3) 0.0535(2) 0.0674(11) Uani 1 1 d . . . . . 
H67A H -0.039824 0.802523 0.007710 0.101 Uiso 1 1 calc R U . . . 
H67B H -0.006876 0.855953 0.093964 0.101 Uiso 1 1 calc R U . . . 
H67C H 0.016702 0.762212 0.076547 0.101 Uiso 1 1 calc R U . . . 
C68 C 0.36845(17) 1.02325(14) 0.25060(14) 0.0233(5) Uani 1 1 d . . . . . 
C69 C 0.29908(19) 1.07403(16) 0.25756(16) 0.0302(6) Uani 1 1 d . . . . . 
C70 C 0.3026(2) 1.12553(17) 0.32928(18) 0.0410(7) Uani 1 1 d . . . . . 
H70A H 0.256768 1.160656 0.335056 0.049 Uiso 1 1 calc R U . . . 
C71 C 0.3710(2) 1.12671(18) 0.39209(19) 0.0459(8) Uani 1 1 d . . . . . 
H71A H 0.372497 1.162989 0.440318 0.055 Uiso 1 1 calc R U . . . 
C72 C 0.4373(2) 1.07565(18) 0.38539(17) 0.0391(7) Uani 1 1 d . . . . . 
H72A H 0.483724 1.076374 0.429454 0.047 Uiso 1 1 calc R U . . . 
C73 C 0.43742(18) 1.02260(16) 0.31460(15) 0.0288(6) Uani 1 1 d . . . . . 
C74 C 0.2206(2) 1.07227(18) 0.19013(18) 0.0372(7) Uani 1 1 d . . . . . 
H74A H 0.238276 1.044133 0.140181 0.045 Uiso 1 1 calc R U . . . 
C75 C 0.2021(3) 1.1614(2) 0.1747(3) 0.0760(13) Uani 1 1 d . . . . . 
H75A H 0.156886 1.157062 0.126574 0.114 Uiso 1 1 calc R U . . . 
H75B H 0.259429 1.195718 0.166981 0.114 Uiso 1 1 calc R U . . . 
H75C H 0.178096 1.188122 0.220591 0.114 Uiso 1 1 calc R U . . . 
C76 C 0.1341(2) 1.0194(2) 0.2077(2) 0.0512(8) Uani 1 1 d . . . . . 
H76A H 0.145499 0.961482 0.212342 0.077 Uiso 1 1 calc R U . . . 
H76B H 0.083952 1.018729 0.164154 0.077 Uiso 1 1 calc R U . . . 
H76C H 0.117041 1.044037 0.258019 0.077 Uiso 1 1 calc R U . . . 
C77 C 0.51300(18) 0.96894(18) 0.30889(16) 0.0337(6) Uani 1 1 d . . . . . 
H77A H 0.500315 0.934896 0.254820 0.040 Uiso 1 1 calc R U . . . 
C78 C 0.5141(2) 0.9068(2) 0.3704(2) 0.0490(8) Uani 1 1 d . . . . . 
H78A H 0.527887 0.938113 0.424332 0.074 Uiso 1 1 calc R U . . . 
H78B H 0.561337 0.871015 0.362210 0.074 Uiso 1 1 calc R U . . . 
H78C H 0.453900 0.871240 0.364367 0.074 Uiso 1 1 calc R U . . . 
C79 C 0.6074(2) 1.0235(2) 0.3150(2) 0.0560(9) Uani 1 1 d . . . . . 
H79A H 0.622298 1.057500 0.367589 0.084 Uiso 1 1 calc R U . . . 
H79B H 0.606113 1.060983 0.273194 0.084 Uiso 1 1 calc R U . . . 
H79C H 0.654059 0.986826 0.308001 0.084 Uiso 1 1 calc R U . . . 
C81 C -0.1022(4) 0.6264(4) 0.5219(3) 0.130(2) Uani 1 1 d . . . . . 
H81A H -0.149796 0.608525 0.554300 0.195 Uiso 1 1 calc R U . . . 
H81B H -0.050101 0.596058 0.533037 0.195 Uiso 1 1 calc R U . . . 
H81C H -0.127469 0.613635 0.465073 0.195 Uiso 1 1 calc R U . . . 
C82 C -0.0712(4) 0.7177(4) 0.5417(3) 0.1038(18) Uani 1 1 d . . . . . 
H82A H -0.125643 0.747161 0.538181 0.125 Uiso 1 1 calc R U . . . 
H82B H -0.033159 0.737190 0.501409 0.125 Uiso 1 1 calc R U . . . 
C83 C -0.0159(3) 0.7429(3) 0.6243(3) 0.0861(14) Uani 1 1 d . . . . . 
H83B H -0.056343 0.728835 0.664653 0.103 Uiso 1 1 calc R U . . . 
H83A H 0.034309 0.708481 0.629736 0.103 Uiso 1 1 calc R U . . . 
C84 C 0.0237(3) 0.8313(3) 0.6423(3) 0.0789(13) Uani 1 1 d . . . . . 
H84A H -0.026609 0.865702 0.636894 0.095 Uiso 1 1 calc R U . . . 
H84B H 0.064010 0.845359 0.601928 0.095 Uiso 1 1 calc R U . . . 
C85 C 0.0792(4) 0.8567(3) 0.7252(3) 0.1076(19) Uani 1 1 d . . . . . 
H85A H 0.039415 0.842596 0.765962 0.129 Uiso 1 1 calc R U . . . 
H85B H 0.130436 0.823351 0.730711 0.129 Uiso 1 1 calc R U . . . 
C86 C 0.1179(3) 0.9493(3) 0.7412(3) 0.1073(19) Uani 1 1 d . . . . . 
H86A H 0.144173 0.963789 0.797625 0.161 Uiso 1 1 calc R U . . . 
H86B H 0.068748 0.982712 0.728700 0.161 Uiso 1 1 calc R U . . . 
H86C H 0.165901 0.961670 0.707604 0.161 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Pt1 P1 2.3311(6) . ? 
Pt1 Mg2 2.5971(7) . ? 
Pt1 Mg3 2.5977(8) . ? 
Mg2 N23 2.0716(19) . ? 
Mg2 N21 2.094(2) . ? 
Mg2 Mg3 3.4883(11) . ? 
Mg3 N53 2.073(2) . ? 
Mg3 N51 2.092(2) . ? 
P1 C7 1.858(2) . ? 
P1 C1 1.861(2) . ? 
P1 C13 1.862(2) . ? 
C1 C2 1.531(4) . ? 
C1 C6 1.539(3) . ? 
C2 C3 1.532(4) . ? 
C3 C4 1.511(4) . ? 
C4 C5 1.513(4) . ? 
C5 C6 1.535(4) . ? 
C7 C12 1.536(3) . ? 
C7 C8 1.537(3) . ? 
C8 C9 1.532(4) . ? 
C9 C10 1.515(4) . ? 
C10 C11 1.524(4) . ? 
C11 C12 1.530(4) . ? 
C13 C14 1.530(3) . ? 
C13 C18 1.536(3) . ? 
C14 C15 1.532(3) . ? 
C15 C16 1.519(4) . ? 
C16 C17 1.513(4) . ? 
C17 C18 1.529(3) . ? 
N21 C21 1.335(3) . ? 
N21 C26 1.445(3) . ? 
C21 C22 1.398(3) . ? 
C21 C24 1.526(3) . ? 
C22 C23 1.400(3) . ? 
C23 N23 1.333(3) . ? 
C23 C25 1.517(3) . ? 
N23 C38 1.442(3) . ? 
C26 C31 1.402(3) . ? 
C26 C27 1.407(3) . ? 
C27 C28 1.392(4) . ? 
C27 C32 1.519(4) . ? 
C28 C29 1.377(4) . ? 
C29 C30 1.374(4) . ? 
C30 C31 1.396(4) . ? 
C31 C35 1.517(4) . ? 
C32 C33 1.527(4) . ? 
C32 C34 1.531(4) . ? 
C35 C36 1.505(4) . ? 
C35 C37 1.519(4) . ? 
C38 C43 1.405(3) . ? 
C38 C39 1.407(3) . ? 
C39 C40 1.387(3) . ? 
C39 C44 1.521(3) . ? 
C40 C41 1.379(4) . ? 
C41 C42 1.382(4) . ? 
C42 C43 1.388(3) . ? 
C43 C47 1.510(3) . ? 
C44 C46 1.508(4) . ? 
C44 C45 1.522(4) . ? 
C47 C48 1.519(4) . ? 
C47 C49 1.535(3) . ? 
N51 C51 1.333(3) . ? 
N51 C56 1.443(3) . ? 
C51 C52 1.398(3) . ? 
C51 C54 1.521(3) . ? 
C52 C53 1.398(3) . ? 
C53 N53 1.332(3) . ? 
C53 C55 1.520(3) . ? 
N53 C68 1.443(3) . ? 
C56 C57 1.402(3) . ? 
C56 C61 1.404(3) . ? 
C57 C58 1.394(3) . ? 
C57 C62 1.520(3) . ? 
C58 C59 1.381(3) . ? 
C59 C60 1.377(4) . ? 
C60 C61 1.389(3) . ? 
C61 C65 1.517(4) . ? 
C62 C64 1.525(3) . ? 
C62 C63 1.525(3) . ? 
C65 C67 1.523(4) . ? 
C65 C66 1.526(4) . ? 
C68 C73 1.399(4) . ? 
C68 C69 1.409(4) . ? 
C69 C70 1.389(4) . ? 
C69 C74 1.523(4) . ? 
C70 C71 1.375(4) . ? 
C71 C72 1.374(4) . ? 
C72 C73 1.399(4) . ? 
C73 C77 1.513(4) . ? 
C74 C76 1.521(4) . ? 
C74 C75 1.541(4) . ? 
C77 C78 1.523(4) . ? 
C77 C79 1.532(4) . ? 
C81 C82 1.467(7) . ? 
C82 C83 1.519(6) . ? 
C83 C84 1.446(6) . ? 
C84 C85 1.525(6) . ? 
C85 C86 1.503(6) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
P1 Pt1 Mg2 136.33(2) . . ? 
P1 Pt1 Mg3 139.12(2) . . ? 
Mg2 Pt1 Mg3 84.37(2) . . ? 
N23 Mg2 N21 91.22(8) . . ? 
N23 Mg2 Pt1 121.66(6) . . ? 
N21 Mg2 Pt1 145.59(6) . . ? 
N23 Mg2 Mg3 133.12(6) . . ? 
N21 Mg2 Mg3 117.58(6) . . ? 
Pt1 Mg2 Mg3 47.825(18) . . ? 
N53 Mg3 N51 91.56(8) . . ? 
N53 Mg3 Pt1 122.81(6) . . ? 
N51 Mg3 Pt1 144.44(6) . . ? 
N53 Mg3 Mg2 134.96(6) . . ? 
N51 Mg3 Mg2 115.01(6) . . ? 
Pt1 Mg3 Mg2 47.810(18) . . ? 
C7 P1 C1 102.10(11) . . ? 
C7 P1 C13 103.37(11) . . ? 
C1 P1 C13 101.40(11) . . ? 
C7 P1 Pt1 113.56(8) . . ? 
C1 P1 Pt1 115.06(8) . . ? 
C13 P1 Pt1 119.15(8) . . ? 
C2 C1 C6 109.5(2) . . ? 
C2 C1 P1 112.65(17) . . ? 
C6 C1 P1 116.39(17) . . ? 
C1 C2 C3 111.3(2) . . ? 
C4 C3 C2 111.8(2) . . ? 
C3 C4 C5 111.2(2) . . ? 
C4 C5 C6 111.3(3) . . ? 
C5 C6 C1 111.1(2) . . ? 
C12 C7 C8 108.0(2) . . ? 
C12 C7 P1 112.57(17) . . ? 
C8 C7 P1 113.48(18) . . ? 
C9 C8 C7 109.8(2) . . ? 
C10 C9 C8 112.1(2) . . ? 
C9 C10 C11 111.7(2) . . ? 
C10 C11 C12 110.9(3) . . ? 
C11 C12 C7 110.7(2) . . ? 
C14 C13 C18 108.7(2) . . ? 
C14 C13 P1 116.76(17) . . ? 
C18 C13 P1 112.47(17) . . ? 
C13 C14 C15 111.0(2) . . ? 
C16 C15 C14 112.2(2) . . ? 
C17 C16 C15 111.4(2) . . ? 
C16 C17 C18 111.1(2) . . ? 
C17 C18 C13 110.1(2) . . ? 
C21 N21 C26 115.80(19) . . ? 
C21 N21 Mg2 122.16(15) . . ? 
C26 N21 Mg2 122.01(14) . . ? 
N21 C21 C22 124.4(2) . . ? 
N21 C21 C24 120.5(2) . . ? 
C22 C21 C24 115.1(2) . . ? 
C21 C22 C23 129.4(2) . . ? 
N23 C23 C22 124.2(2) . . ? 
N23 C23 C25 120.0(2) . . ? 
C22 C23 C25 115.8(2) . . ? 
C23 N23 C38 115.42(18) . . ? 
C23 N23 Mg2 122.16(15) . . ? 
C38 N23 Mg2 122.41(14) . . ? 
C31 C26 C27 121.2(2) . . ? 
C31 C26 N21 118.8(2) . . ? 
C27 C26 N21 120.0(2) . . ? 
C28 C27 C26 118.1(2) . . ? 
C28 C27 C32 120.7(2) . . ? 
C26 C27 C32 121.2(2) . . ? 
C29 C28 C27 121.3(3) . . ? 
C30 C29 C28 120.1(2) . . ? 
C29 C30 C31 121.2(3) . . ? 
C30 C31 C26 118.1(2) . . ? 
C30 C31 C35 120.5(2) . . ? 
C26 C31 C35 121.4(2) . . ? 
C27 C32 C33 109.6(2) . . ? 
C27 C32 C34 114.0(2) . . ? 
C33 C32 C34 110.8(2) . . ? 
C36 C35 C31 112.3(3) . . ? 
C36 C35 C37 110.9(3) . . ? 
C31 C35 C37 113.0(2) . . ? 
C43 C38 C39 120.6(2) . . ? 
C43 C38 N23 120.9(2) . . ? 
C39 C38 N23 118.4(2) . . ? 
C40 C39 C38 118.4(2) . . ? 
C40 C39 C44 119.6(2) . . ? 
C38 C39 C44 121.9(2) . . ? 
C41 C40 C39 121.5(2) . . ? 
C40 C41 C42 119.5(2) . . ? 
C41 C42 C43 121.4(2) . . ? 
C42 C43 C38 118.5(2) . . ? 
C42 C43 C47 119.7(2) . . ? 
C38 C43 C47 121.8(2) . . ? 
C46 C44 C39 111.5(2) . . ? 
C46 C44 C45 110.5(3) . . ? 
C39 C44 C45 111.5(2) . . ? 
C43 C47 C48 110.4(2) . . ? 
C43 C47 C49 113.1(2) . . ? 
C48 C47 C49 110.6(2) . . ? 
C51 N51 C56 115.03(19) . . ? 
C51 N51 Mg3 121.90(15) . . ? 
C56 N51 Mg3 123.07(14) . . ? 
N51 C51 C52 124.7(2) . . ? 
N51 C51 C54 120.6(2) . . ? 
C52 C51 C54 114.6(2) . . ? 
C53 C52 C51 129.2(2) . . ? 
N53 C53 C52 124.7(2) . . ? 
N53 C53 C55 120.2(2) . . ? 
C52 C53 C55 115.1(2) . . ? 
C53 N53 C68 115.44(19) . . ? 
C53 N53 Mg3 122.01(16) . . ? 
C68 N53 Mg3 122.52(15) . . ? 
C57 C56 C61 120.9(2) . . ? 
C57 C56 N51 119.9(2) . . ? 
C61 C56 N51 119.1(2) . . ? 
C58 C57 C56 118.5(2) . . ? 
C58 C57 C62 120.3(2) . . ? 
C56 C57 C62 121.2(2) . . ? 
C59 C58 C57 120.8(2) . . ? 
C60 C59 C58 120.1(2) . . ? 
C59 C60 C61 121.2(2) . . ? 
C60 C61 C56 118.4(2) . . ? 
C60 C61 C65 120.5(2) . . ? 
C56 C61 C65 121.1(2) . . ? 
C57 C62 C64 114.0(2) . . ? 
C57 C62 C63 109.12(19) . . ? 
C64 C62 C63 111.1(2) . . ? 
C61 C65 C67 113.2(2) . . ? 
C61 C65 C66 110.9(2) . . ? 
C67 C65 C66 111.8(3) . . ? 
C73 C68 C69 121.2(2) . . ? 
C73 C68 N53 120.1(2) . . ? 
C69 C68 N53 118.7(2) . . ? 
C70 C69 C68 118.0(3) . . ? 
C70 C69 C74 120.0(3) . . ? 
C68 C69 C74 122.0(2) . . ? 
C71 C70 C69 121.3(3) . . ? 
C72 C71 C70 120.3(3) . . ? 
C71 C72 C73 120.9(3) . . ? 
C72 C73 C68 118.2(3) . . ? 
C72 C73 C77 119.3(2) . . ? 
C68 C73 C77 122.4(2) . . ? 
C76 C74 C69 110.0(2) . . ? 
C76 C74 C75 110.6(3) . . ? 
C69 C74 C75 112.8(3) . . ? 
C73 C77 C78 112.4(2) . . ? 
C73 C77 C79 111.7(2) . . ? 
C78 C77 C79 110.7(2) . . ? 
C81 C82 C83 113.9(5) . . ? 
C84 C83 C82 115.1(4) . . ? 
C83 C84 C85 115.2(4) . . ? 
C86 C85 C84 113.0(4) . . ? 
  
_refine_diff_density_max    1.015 
_refine_diff_density_min   -0.721 
_refine_diff_density_rms    0.084 
  
  
  
#===END


data_4e

_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number       '2018/1'
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C122 H184 N10 Pd2 Zn4, C6 H14'
_chemical_formula_sum              'C128 H198 N10 Pd2 Zn4'
_chemical_formula_weight           2351.23
_chemical_melting_point            ?

loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pd' 'Pd' -0.9988 1.0072
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     14.6246(5)
_cell_length_b                     16.6683(5)
_cell_length_c                     26.2662(8)
_cell_angle_alpha                  90
_cell_angle_beta                   103.526(3)
_cell_angle_gamma                  90
_cell_volume                       6225.2(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      8097
_cell_measurement_temperature      173.00(14)
_cell_measurement_theta_max        27.7080
_cell_measurement_theta_min        2.6720
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.091
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.95900
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.254
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2496
_exptl_crystal_recrystallization_method  'recrystallised from hexane'
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.07
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0330
_diffrn_reflns_av_unetI/netI       0.0691
_diffrn_reflns_Laue_measured_fraction_full  0.987
_diffrn_reflns_Laue_measured_fraction_max  0.809
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         32
_diffrn_reflns_limit_l_min         -34
_diffrn_reflns_number              21577
_diffrn_reflns_point_group_measured_fraction_full  0.987
_diffrn_reflns_point_group_measured_fraction_max  0.809
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.191
_diffrn_reflns_theta_min           2.380
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        173.00(14)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.0382
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.987
_diffrn_measured_fraction_theta_max  0.809
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -35.00  50.00   1.00   44.26    --  -13.02  77.00  90.00   85
  2  ω      5.00  82.00   1.00   44.26    --   14.27  77.00 -30.00   77
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, PX Ultra A'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0477130000
_diffrn_orient_matrix_UB_12        0.0110634000
_diffrn_orient_matrix_UB_13        0.0097305000
_diffrn_orient_matrix_UB_21        -0.0140808000
_diffrn_orient_matrix_UB_22        0.0399825000
_diffrn_orient_matrix_UB_23        0.0034473000
_diffrn_orient_matrix_UB_31        -0.0036315000
_diffrn_orient_matrix_UB_32        -0.0095250000
_diffrn_orient_matrix_UB_33        0.0257708000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8972
_reflns_number_total               12392
_reflns_odcompleteness_completeness  98.77
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       24.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.516
_refine_diff_density_min           -0.567
_refine_diff_density_rms           0.073
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.974
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       680
_refine_ls_number_reflns           12392
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0647
_refine_ls_R_factor_gt             0.0378
_refine_ls_restrained_S_all        0.974
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0712
_refine_ls_wR_factor_ref           0.0790
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00K(H00K), C00O(H00O), C00U(H00U), C013(H013), C01C(H01Q),
 C01H(H01Z), C01I(H01)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C01Y(H5BA,HZ), C020(H02A,H02B)
2.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00P(H00P), C00Q(H00Q), C00R(H00R), C00V(H00V), C010(H010),
 C011(H011), C017(H017), C019(H019), C01A(H01M), C01E(H01U), C01F(H01V),
 C01L(H2AA), C01P(H6AA)
2.d Idealised Me refined as rotating group:
 C00S(H00C,H00E,H00F), C00Z(H00G,H00H,H00J), C012(H01A,H01B,H01C), C014(H01D,
 H01E,H01F), C015(H01G,H01H,H01I), C018(H01J,H01K,H01L), C01B(H01N,H01O,H01P),
 C01D(H01R,H01S,H01T), C01G(H01W,H01X,H01Y), C01J(H0AA,H,HA), C01K(H1AA,HB,HC),
 C01M(H3AA,HD,HE), C01N(H4AA,HF,HG), C01O(H5AA,HH,HI), C01Q(H7AA,HJ,HK),
 C01R(H8AA,HL,HM), C01S(H9AA,HN,HO), C01T(H0BA,HP,HQ), C01U(H1BA,HR,HS),
 C01V(H2BA,HT,HU), C01W(H3BA,HV,HW), C01X(H4BA,HX,HY), C01Z(H6BA,H7BA,H8BA)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Pd01 Pd 0.60465(2) 0.60721(2) 0.60855(2) 0.01932(6) Uani 1 1 d . . . . .
 Zn02 Zn 0.54270(2) 0.71910(2) 0.65111(2) 0.02155(9) Uani 1 1 d . . . . .
 Zn03 Zn 0.76459(2) 0.66176(2) 0.63143(2) 0.02130(9) Uani 1 1 d . . . . .
 N004 N 0.44516(15) 0.79226(13) 0.60930(8) 0.0203(5) Uani 1 1 d . . . . .
 N005 N 0.86984(16) 0.59941(13) 0.67837(9) 0.0221(5) Uani 1 1 d . . . . .
 N006 N 0.53828(17) 0.48398(13) 0.57361(9) 0.0255(6) Uani 1 1 d . . . . .
 N007 N 0.54865(16) 0.77398(13) 0.71936(8) 0.0233(5) Uani 1 1 d . . . . .
 N008 N 0.84536(15) 0.75602(13) 0.62352(9) 0.0208(5) Uani 1 1 d . . . . .
 C009 C 0.4266(2) 0.86403(17) 0.62708(11) 0.0244(7) Uani 1 1 d . . . . .
 C00A C 0.38689(19) 0.76631(17) 0.55989(11) 0.0239(7) Uani 1 1 d . . . . .
 C00B C 0.5316(2) 0.47002(16) 0.51753(11) 0.0265(7) Uani 1 1 d . . . . .
 H00A H 0.507464 0.416366 0.508537 0.032 Uiso 1 1 calc R . . . .
 H00B H 0.594047 0.472847 0.510969 0.032 Uiso 1 1 calc R . . . .
 C00C C 0.81737(18) 0.81049(16) 0.58008(11) 0.0210(6) Uani 1 1 d . . . . .
 C00D C 0.4984(2) 0.82874(18) 0.50963(11) 0.0311(7) Uani 1 1 d . . . . .
 H00D H 0.525332 0.851371 0.544329 0.037 Uiso 1 1 calc R . . . .
 C00E C 0.82839(19) 0.78586(17) 0.53077(11) 0.0234(7) Uani 1 1 d . . . . .
 C00F C 0.78234(19) 0.88705(16) 0.58741(11) 0.0234(6) Uani 1 1 d . . . . .
 C00G C 0.9308(2) 0.76619(17) 0.65417(11) 0.0253(7) Uani 1 1 d . . . . .
 C00H C 0.4093(2) 0.78545(17) 0.51231(11) 0.0282(7) Uani 1 1 d . . . . .
 C00I C 0.4609(2) 0.88903(16) 0.67905(11) 0.0267(7) Uani 1 1 d . . . . .
 H00I H 0.451202 0.942798 0.685615 0.032 Uiso 1 1 calc R . . . .
 C00J C 0.5076(2) 0.84443(16) 0.72211(11) 0.0248(7) Uani 1 1 d . . . . .
 C00K C 0.7864(2) 0.53160(18) 0.76030(12) 0.0316(7) Uani 1 1 d . . . . .
 H00K H 0.801588 0.587599 0.754454 0.038 Uiso 1 1 calc R . . . .
 C00L C 0.5832(2) 0.73242(17) 0.76819(11) 0.0269(7) Uani 1 1 d . . . . .
 C00M C 0.5204(2) 0.68643(17) 0.78921(11) 0.0291(7) Uani 1 1 d . . . . .
 C00N C 0.8218(2) 0.48030(17) 0.72146(11) 0.0285(7) Uani 1 1 d . . . . .
 C00O C 0.8606(2) 0.70132(17) 0.52090(12) 0.0289(7) Uani 1 1 d . . . . .
 H00O H 0.848892 0.667451 0.549222 0.035 Uiso 1 1 calc R . . . .
 C00P C 0.8092(2) 0.84112(17) 0.49009(11) 0.0285(7) Uani 1 1 d . . . . .
 H00P H 0.818639 0.826512 0.457526 0.034 Uiso 1 1 calc R . . . .
 C00Q C 0.9753(2) 0.71229(17) 0.69270(12) 0.0308(7) Uani 1 1 d . . . . .
 H00Q H 1.029295 0.731397 0.715571 0.037 Uiso 1 1 calc R . . . .
 C00R C 0.8151(2) 0.39674(18) 0.72340(12) 0.0335(8) Uani 1 1 d . . . . .
 H00R H 0.787104 0.373607 0.748172 0.040 Uiso 1 1 calc R . . . .
 C00S C 0.6059(2) 0.42622(18) 0.60398(12) 0.0407(9) Uani 1 1 d . . . . .
 H00C H 0.665583 0.432194 0.595055 0.061 Uiso 1 1 calc GR . . . .
 H00E H 0.583020 0.372628 0.595955 0.061 Uiso 1 1 calc GR . . . .
 H00F H 0.613247 0.436216 0.640709 0.061 Uiso 1 1 calc GR . . . .
 C00T C 0.9500(2) 0.63355(18) 0.70179(11) 0.0290(7) Uani 1 1 d . . . . .
 C00U C 0.7652(2) 0.91429(17) 0.63942(11) 0.0288(7) Uani 1 1 d . . . . .
 H00U H 0.796782 0.876422 0.666389 0.035 Uiso 1 1 calc R . . . .
 C00V C 0.7619(2) 0.93914(17) 0.54462(12) 0.0284(7) Uani 1 1 d . . . . .
 H00V H 0.737720 0.989778 0.548571 0.034 Uiso 1 1 calc R . . . .
 C00W C 0.86184(19) 0.51336(16) 0.68267(11) 0.0239(7) Uani 1 1 d . . . . .
 C00X C 0.6782(2) 0.74036(18) 0.79415(11) 0.0319(8) Uani 1 1 d . . . . .
 C00Y C 0.3064(2) 0.72063(19) 0.56138(12) 0.0341(8) Uani 1 1 d . . . . .
 C00Z C 0.3629(2) 0.92217(18) 0.59158(12) 0.0355(8) Uani 1 1 d . . . . .
 H00G H 0.392822 0.940290 0.564805 0.053 Uiso 1 1 calc GR . . . .
 H00H H 0.350423 0.967299 0.611644 0.053 Uiso 1 1 calc GR . . . .
 H00J H 0.304758 0.895969 0.575662 0.053 Uiso 1 1 calc GR . . . .
 C010 C 0.8487(2) 0.34780(18) 0.68991(13) 0.0364(8) Uani 1 1 d . . . . .
 H010 H 0.844291 0.292345 0.692429 0.044 Uiso 1 1 calc R . . . .
 C011 C 0.7767(2) 0.91703(18) 0.49677(12) 0.0296(7) Uani 1 1 d . . . . .
 H011 H 0.764743 0.953169 0.469028 0.036 Uiso 1 1 calc R . . . .
 C012 C 0.6610(2) 0.9124(2) 0.63767(13) 0.0432(9) Uani 1 1 d . . . . .
 H01A H 0.651093 0.927577 0.671225 0.065 Uiso 1 1 calc GR . . . .
 H01B H 0.637216 0.859180 0.629146 0.065 Uiso 1 1 calc GR . . . .
 H01C H 0.628586 0.949259 0.611510 0.065 Uiso 1 1 calc GR . . . .
 C013 C 0.9402(2) 0.49867(19) 0.60541(13) 0.0369(8) Uani 1 1 d . . . . .
 H013 H 0.942386 0.557172 0.609193 0.044 Uiso 1 1 calc R . . . .
 C014 C 0.4466(2) 0.4712(2) 0.58618(13) 0.0426(9) Uani 1 1 d . . . . .
 H01D H 0.453601 0.474933 0.623362 0.064 Uiso 1 1 calc GR . . . .
 H01E H 0.423276 0.418919 0.574366 0.064 Uiso 1 1 calc GR . . . .
 H01F H 0.403052 0.511275 0.569014 0.064 Uiso 1 1 calc GR . . . .
 C015 C 0.5692(2) 0.76963(19) 0.49703(14) 0.0428(9) Uani 1 1 d . . . . .
 H01G H 0.579308 0.726879 0.522219 0.064 Uiso 1 1 calc GR . . . .
 H01H H 0.627659 0.796740 0.498323 0.064 Uiso 1 1 calc GR . . . .
 H01I H 0.545481 0.747977 0.462609 0.064 Uiso 1 1 calc GR . . . .
 C016 C 0.8958(2) 0.46424(18) 0.64779(11) 0.0288(7) Uani 1 1 d . . . . .
 C017 C 0.3482(2) 0.7610(2) 0.46631(12) 0.0436(9) Uani 1 1 d . . . . .
 H017 H 0.361875 0.773158 0.434359 0.052 Uiso 1 1 calc R . . . .
 C018 C 0.9883(2) 0.83967(18) 0.64764(12) 0.0347(8) Uani 1 1 d . . . . .
 H01J H 0.994193 0.842902 0.612048 0.052 Uiso 1 1 calc GR . . . .
 H01K H 1.049722 0.835608 0.670632 0.052 Uiso 1 1 calc GR . . . .
 H01L H 0.957474 0.886963 0.656105 0.052 Uiso 1 1 calc GR . . . .
 C019 C 0.8889(2) 0.38155(18) 0.65253(12) 0.0334(8) Uani 1 1 d . . . . .
 H019 H 0.911943 0.348283 0.629986 0.040 Uiso 1 1 calc R . . . .
 C01A C 0.7081(2) 0.7027(2) 0.84268(12) 0.0403(9) Uani 1 1 d . . . . .
 H01M H 0.770422 0.707518 0.861033 0.048 Uiso 1 1 calc R . . . .
 C01B C 0.5066(2) 0.87950(18) 0.77529(11) 0.0382(8) Uani 1 1 d . . . . .
 H01N H 0.453284 0.859164 0.786660 0.057 Uiso 1 1 calc GR . . . .
 H01O H 0.502658 0.936907 0.772746 0.057 Uiso 1 1 calc GR . . . .
 H01P H 0.563339 0.864621 0.800113 0.057 Uiso 1 1 calc GR . . . .
 C01C C 0.4185(2) 0.67474(18) 0.76143(12) 0.0345(8) Uani 1 1 d . . . . .
 H01Q H 0.404549 0.710953 0.731203 0.041 Uiso 1 1 calc R . . . .
 C01D C 0.6807(2) 0.5249(2) 0.75112(13) 0.0450(9) Uani 1 1 d . . . . .
 H01R H 0.652062 0.540581 0.715823 0.067 Uiso 1 1 calc GR . . . .
 H01S H 0.659050 0.559500 0.775074 0.067 Uiso 1 1 calc GR . . . .
 H01T H 0.663952 0.470480 0.756637 0.067 Uiso 1 1 calc GR . . . .
 C01E C 0.6462(3) 0.6582(2) 0.86379(12) 0.0431(9) Uani 1 1 d . . . . .
 H01U H 0.667123 0.634304 0.896434 0.052 Uiso 1 1 calc R . . . .
 C01F C 0.5553(3) 0.64903(19) 0.83745(12) 0.0388(8) Uani 1 1 d . . . . .
 H01V H 0.515404 0.617236 0.851771 0.047 Uiso 1 1 calc R . . . .
 C01G C 0.4828(3) 0.89734(19) 0.47037(13) 0.0482(9) Uani 1 1 d . . . . .
 H01W H 0.459116 0.876437 0.435736 0.072 Uiso 1 1 calc GR . . . .
 H01X H 0.541359 0.924433 0.471987 0.072 Uiso 1 1 calc GR . . . .
 H01Y H 0.438181 0.934439 0.478605 0.072 Uiso 1 1 calc GR . . . .
 C01H C 0.2831(2) 0.6970(2) 0.61282(13) 0.0441(9) Uani 1 1 d . . . . .
 H01Z H 0.342767 0.690358 0.638782 0.053 Uiso 1 1 calc R . . . .
 C01I C 0.7474(2) 0.7901(2) 0.77185(13) 0.0466(9) Uani 1 1 d . . . . .
 H01 H 0.727991 0.785912 0.733624 0.056 Uiso 1 1 calc R . . . .
 C01J C 0.8039(3) 0.9989(2) 0.65561(14) 0.0505(10) Uani 1 1 d . . . . .
 H0AA H 0.769651 1.037701 0.631513 0.076 Uiso 1 1 calc GR . . . .
 H H 0.869279 1.001069 0.655121 0.076 Uiso 1 1 calc GR . . . .
 HA H 0.796839 1.010581 0.690274 0.076 Uiso 1 1 calc GR . . . .
 C01K C 0.8329(3) 0.5105(2) 0.81703(13) 0.0589(11) Uani 1 1 d . . . . .
 H1AA H 0.814210 0.457486 0.824728 0.088 Uiso 1 1 calc GR . . . .
 HB H 0.813827 0.548364 0.840048 0.088 Uiso 1 1 calc GR . . . .
 HC H 0.900057 0.512266 0.821978 0.088 Uiso 1 1 calc GR . . . .
 C01L C 0.2675(3) 0.7189(3) 0.46706(14) 0.0594(12) Uani 1 1 d . . . . .
 H2AA H 0.226506 0.703958 0.435827 0.071 Uiso 1 1 calc R . . . .
 C01M C 1.0238(2) 0.58630(19) 0.74064(14) 0.0488(10) Uani 1 1 d . . . . .
 H3AA H 1.049699 0.545439 0.722396 0.073 Uiso 1 1 calc GR . . . .
 HD H 0.995314 0.561789 0.766184 0.073 Uiso 1 1 calc GR . . . .
 HE H 1.073049 0.621830 0.757877 0.073 Uiso 1 1 calc GR . . . .
 C01N C 0.4010(3) 0.5892(2) 0.74107(14) 0.0493(10) Uani 1 1 d . . . . .
 H4AA H 0.414333 0.552428 0.770004 0.074 Uiso 1 1 calc GR . . . .
 HF H 0.441256 0.577632 0.717886 0.074 Uiso 1 1 calc GR . . . .
 HG H 0.336517 0.583585 0.722498 0.074 Uiso 1 1 calc GR . . . .
 C01O C 0.8808(3) 0.4789(2) 0.55157(14) 0.0576(11) Uani 1 1 d . . . . .
 H5AA H 0.877839 0.421765 0.546936 0.086 Uiso 1 1 calc GR . . . .
 HH H 0.908337 0.502722 0.525408 0.086 Uiso 1 1 calc GR . . . .
 HI H 0.818441 0.499720 0.548202 0.086 Uiso 1 1 calc GR . . . .
 C01P C 0.2480(2) 0.6992(2) 0.51395(15) 0.0569(11) Uani 1 1 d . . . . .
 H6AA H 0.193547 0.670364 0.513929 0.068 Uiso 1 1 calc R . . . .
 C01Q C 0.8038(3) 0.6660(2) 0.47012(15) 0.0744(14) Uani 1 1 d . . . . .
 H7AA H 0.737929 0.670720 0.469063 0.112 Uiso 1 1 calc GR . . . .
 HJ H 0.819786 0.610451 0.468068 0.112 Uiso 1 1 calc GR . . . .
 HK H 0.817626 0.694532 0.441069 0.112 Uiso 1 1 calc GR . . . .
 C01R C 0.2276(3) 0.7608(2) 0.63308(15) 0.0645(12) Uani 1 1 d . . . . .
 H8AA H 0.265467 0.808189 0.641581 0.097 Uiso 1 1 calc GR . . . .
 HL H 0.209957 0.741559 0.663871 0.097 Uiso 1 1 calc GR . . . .
 HM H 0.172040 0.773424 0.606665 0.097 Uiso 1 1 calc GR . . . .
 C01S C 0.8481(3) 0.7623(2) 0.78802(18) 0.0739(13) Uani 1 1 d . . . . .
 H9AA H 0.872936 0.774328 0.824366 0.111 Uiso 1 1 calc GR . . . .
 HN H 0.884682 0.789386 0.767325 0.111 Uiso 1 1 calc GR . . . .
 HO H 0.850817 0.705455 0.782645 0.111 Uiso 1 1 calc GR . . . .
 C01T C 0.2300(3) 0.6171(2) 0.60944(16) 0.0631(11) Uani 1 1 d . . . . .
 H0BA H 0.167510 0.623774 0.588194 0.095 Uiso 1 1 calc GR . . . .
 HP H 0.226914 0.600331 0.643958 0.095 Uiso 1 1 calc GR . . . .
 HQ H 0.262506 0.577156 0.594053 0.095 Uiso 1 1 calc GR . . . .
 C01U C 0.3511(3) 0.6958(2) 0.79676(15) 0.0590(11) Uani 1 1 d . . . . .
 H1BA H 0.287286 0.693135 0.776632 0.088 Uiso 1 1 calc GR . . . .
 HR H 0.364339 0.749029 0.810418 0.088 Uiso 1 1 calc GR . . . .
 HS H 0.359771 0.658243 0.825215 0.088 Uiso 1 1 calc GR . . . .
 C01V C 0.7450(3) 0.8778(2) 0.78553(19) 0.0770(14) Uani 1 1 d . . . . .
 H2BA H 0.684561 0.899736 0.769242 0.116 Uiso 1 1 calc GR . . . .
 HT H 0.792974 0.905861 0.773223 0.116 Uiso 1 1 calc GR . . . .
 HU H 0.756007 0.883593 0.822834 0.116 Uiso 1 1 calc GR . . . .
 C01W C 0.9644(3) 0.6974(2) 0.5240(2) 0.0793(15) Uani 1 1 d . . . . .
 H3BA H 0.979296 0.731165 0.497406 0.119 Uiso 1 1 calc GR . . . .
 HV H 0.981898 0.643075 0.518607 0.119 Uiso 1 1 calc GR . . . .
 HW H 0.998404 0.715435 0.557821 0.119 Uiso 1 1 calc GR . . . .
 C01X C 1.0401(3) 0.4689(3) 0.61057(18) 0.0766(14) Uani 1 1 d . . . . .
 H4BA H 1.076850 0.480465 0.645117 0.115 Uiso 1 1 calc GR . . . .
 HX H 1.067225 0.495317 0.585159 0.115 Uiso 1 1 calc GR . . . .
 HY H 1.039270 0.412004 0.604714 0.115 Uiso 1 1 calc GR . . . .
 C01Y C 0.9984(6) 1.0207(5) 0.5267(3) 0.165(5) Uani 1 1 d . . . A 1
 H5BA H 0.969283 0.983907 0.546761 0.199 Uiso 1 1 calc R . . A 1
 HZ H 1.062474 1.029665 0.546338 0.199 Uiso 1 1 calc R . . A 1
 C01Z C 0.9574(5) 1.1364(5) 0.5767(3) 0.159(3) Uani 1 1 d . . . A 1
 H6BA H 0.934371 1.190413 0.571412 0.238 Uiso 1 1 calc GR . . A 1
 H7BA H 1.022024 1.137041 0.595616 0.238 Uiso 1 1 calc GR . . A 1
 H8BA H 0.920712 1.107104 0.596328 0.238 Uiso 1 1 calc GR . . A 1
 C020 C 0.9492(5) 1.0950(5) 0.5223(4) 0.169(4) Uani 1 1 d . . . A 1
 H02A H 0.883401 1.085673 0.506098 0.203 Uiso 1 1 calc R . . A 1
 H02B H 0.974237 1.130685 0.499771 0.203 Uiso 1 1 calc R . . A 1
 H9BA H 0.5217(18) 0.6198(15) 0.6419(10) 0.030(8) Uiso 1 1 d . . . . .
 H0CA H 0.6954(19) 0.6030(15) 0.5802(10) 0.037(8) Uiso 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pd01 Zn02 2.4540(4) . ?
 Pd01 Zn03 2.4499(4) . ?
 Pd01 N006 2.364(2) . ?
 Pd01 H9BA 1.67(2) . ?
 Pd01 H0CA 1.67(3) . ?
 Zn02 N004 1.999(2) . ?
 Zn02 N007 1.996(2) . ?
 Zn02 H9BA 1.69(2) . ?
 Zn03 N005 2.020(2) . ?
 Zn03 N008 2.005(2) . ?
 Zn03 H0CA 1.78(3) . ?
 N004 C009 1.335(3) . ?
 N004 C00A 1.442(3) . ?
 N005 C00T 1.319(3) . ?
 N005 C00W 1.446(3) . ?
 N006 C00B 1.472(3) . ?
 N006 C00S 1.474(4) . ?
 N006 C014 1.469(4) . ?
 N007 C00J 1.329(3) . ?
 N007 C00L 1.441(3) . ?
 N008 C00C 1.441(3) . ?
 N008 C00G 1.330(3) . ?
 C009 C00I 1.403(4) . ?
 C009 C00Z 1.507(4) . ?
 C00A C00H 1.401(4) . ?
 C00A C00Y 1.410(4) . ?
 C00B C00B 1.517(5) 3_666 ?
 C00B H00A 0.9700 . ?
 C00B H00B 0.9700 . ?
 C00C C00E 1.403(4) . ?
 C00C C00F 1.405(4) . ?
 C00D H00D 0.9800 . ?
 C00D C00H 1.505(4) . ?
 C00D C015 1.521(4) . ?
 C00D C01G 1.521(4) . ?
 C00E C00O 1.527(4) . ?
 C00E C00P 1.389(4) . ?
 C00F C00U 1.515(4) . ?
 C00F C00V 1.396(4) . ?
 C00G C00Q 1.395(4) . ?
 C00G C018 1.518(4) . ?
 C00H C017 1.386(4) . ?
 C00I H00I 0.9300 . ?
 C00I C00J 1.391(4) . ?
 C00J C01B 1.517(4) . ?
 C00K H00K 0.9800 . ?
 C00K C00N 1.512(4) . ?
 C00K C01D 1.511(4) . ?
 C00K C01K 1.528(4) . ?
 C00L C00M 1.405(4) . ?
 C00L C00X 1.403(4) . ?
 C00M C01C 1.511(4) . ?
 C00M C01F 1.397(4) . ?
 C00N C00R 1.398(4) . ?
 C00N C00W 1.402(4) . ?
 C00O H00O 0.9800 . ?
 C00O C01Q 1.516(4) . ?
 C00O C01W 1.504(4) . ?
 C00P H00P 0.9300 . ?
 C00P C011 1.378(4) . ?
 C00Q H00Q 0.9300 . ?
 C00Q C00T 1.399(4) . ?
 C00R H00R 0.9300 . ?
 C00R C010 1.372(4) . ?
 C00S H00C 0.9600 . ?
 C00S H00E 0.9600 . ?
 C00S H00F 0.9600 . ?
 C00T C01M 1.520(4) . ?
 C00U H00U 0.9800 . ?
 C00U C012 1.514(4) . ?
 C00U C01J 1.542(4) . ?
 C00V H00V 0.9300 . ?
 C00V C011 1.375(4) . ?
 C00W C016 1.404(4) . ?
 C00X C01A 1.396(4) . ?
 C00X C01I 1.526(4) . ?
 C00Y C01H 1.521(4) . ?
 C00Y C01P 1.383(4) . ?
 C00Z H00G 0.9600 . ?
 C00Z H00H 0.9600 . ?
 C00Z H00J 0.9600 . ?
 C010 H010 0.9300 . ?
 C010 C019 1.377(4) . ?
 C011 H011 0.9300 . ?
 C012 H01A 0.9600 . ?
 C012 H01B 0.9600 . ?
 C012 H01C 0.9600 . ?
 C013 H013 0.9800 . ?
 C013 C016 1.526(4) . ?
 C013 C01O 1.513(4) . ?
 C013 C01X 1.518(5) . ?
 C014 H01D 0.9600 . ?
 C014 H01E 0.9600 . ?
 C014 H01F 0.9600 . ?
 C015 H01G 0.9600 . ?
 C015 H01H 0.9600 . ?
 C015 H01I 0.9600 . ?
 C016 C019 1.390(4) . ?
 C017 H017 0.9300 . ?
 C017 C01L 1.376(5) . ?
 C018 H01J 0.9600 . ?
 C018 H01K 0.9600 . ?
 C018 H01L 0.9600 . ?
 C019 H019 0.9300 . ?
 C01A H01M 0.9300 . ?
 C01A C01E 1.382(5) . ?
 C01B H01N 0.9600 . ?
 C01B H01O 0.9600 . ?
 C01B H01P 0.9600 . ?
 C01C H01Q 0.9800 . ?
 C01C C01N 1.523(4) . ?
 C01C C01U 1.544(4) . ?
 C01D H01R 0.9600 . ?
 C01D H01S 0.9600 . ?
 C01D H01T 0.9600 . ?
 C01E H01U 0.9300 . ?
 C01E C01F 1.356(4) . ?
 C01F H01V 0.9300 . ?
 C01G H01W 0.9600 . ?
 C01G H01X 0.9600 . ?
 C01G H01Y 0.9600 . ?
 C01H H01Z 0.9800 . ?
 C01H C01R 1.509(5) . ?
 C01H C01T 1.533(5) . ?
 C01I H01 0.9800 . ?
 C01I C01S 1.508(5) . ?
 C01I C01V 1.507(5) . ?
 C01J H0AA 0.9600 . ?
 C01J H 0.9600 . ?
 C01J HA 0.9600 . ?
 C01K H1AA 0.9600 . ?
 C01K HB 0.9600 . ?
 C01K HC 0.9600 . ?
 C01L H2AA 0.9300 . ?
 C01L C01P 1.368(5) . ?
 C01M H3AA 0.9600 . ?
 C01M HD 0.9600 . ?
 C01M HE 0.9600 . ?
 C01N H4AA 0.9600 . ?
 C01N HF 0.9600 . ?
 C01N HG 0.9600 . ?
 C01O H5AA 0.9600 . ?
 C01O HH 0.9600 . ?
 C01O HI 0.9600 . ?
 C01P H6AA 0.9300 . ?
 C01Q H7AA 0.9600 . ?
 C01Q HJ 0.9600 . ?
 C01Q HK 0.9600 . ?
 C01R H8AA 0.9600 . ?
 C01R HL 0.9600 . ?
 C01R HM 0.9600 . ?
 C01S H9AA 0.9600 . ?
 C01S HN 0.9600 . ?
 C01S HO 0.9600 . ?
 C01T H0BA 0.9600 . ?
 C01T HP 0.9600 . ?
 C01T HQ 0.9600 . ?
 C01U H1BA 0.9600 . ?
 C01U HR 0.9600 . ?
 C01U HS 0.9600 . ?
 C01V H2BA 0.9600 . ?
 C01V HT 0.9600 . ?
 C01V HU 0.9600 . ?
 C01W H3BA 0.9600 . ?
 C01W HV 0.9600 . ?
 C01W HW 0.9600 . ?
 C01X H4BA 0.9600 . ?
 C01X HX 0.9600 . ?
 C01X HY 0.9600 . ?
 C01Y C01Y 1.572(15) 3_776 ?
 C01Y H5BA 0.9700 . ?
 C01Y HZ 0.9700 . ?
 C01Y C020 1.423(10) . ?
 C01Z H6BA 0.9600 . ?
 C01Z H7BA 0.9600 . ?
 C01Z H8BA 0.9600 . ?
 C01Z C020 1.565(10) . ?
 C020 H02A 0.9700 . ?
 C020 H02B 0.9700 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Zn02 Pd01 H9BA 43.4(9) . . ?
 Zn02 Pd01 H0CA 130.7(9) . . ?
 Zn03 Pd01 Zn02 92.248(13) . . ?
 Zn03 Pd01 H9BA 126.5(9) . . ?
 Zn03 Pd01 H0CA 46.5(9) . . ?
 N006 Pd01 Zn02 132.49(6) . . ?
 N006 Pd01 Zn03 134.39(6) . . ?
 N006 Pd01 H9BA 91.7(9) . . ?
 N006 Pd01 H0CA 95.0(9) . . ?
 H9BA Pd01 H0CA 172.9(13) . . ?
 Pd01 Zn02 H9BA 42.7(8) . . ?
 N004 Zn02 Pd01 120.36(6) . . ?
 N004 Zn02 H9BA 115.9(9) . . ?
 N007 Zn02 Pd01 144.50(7) . . ?
 N007 Zn02 N004 95.13(9) . . ?
 N007 Zn02 H9BA 123.1(8) . . ?
 Pd01 Zn03 H0CA 42.9(8) . . ?
 N005 Zn03 Pd01 120.41(6) . . ?
 N005 Zn03 H0CA 113.4(8) . . ?
 N008 Zn03 Pd01 144.79(7) . . ?
 N008 Zn03 N005 94.77(9) . . ?
 N008 Zn03 H0CA 126.8(8) . . ?
 C009 N004 Zn02 122.13(19) . . ?
 C009 N004 C00A 117.2(2) . . ?
 C00A N004 Zn02 120.47(17) . . ?
 C00T N005 Zn03 122.00(19) . . ?
 C00T N005 C00W 118.1(2) . . ?
 C00W N005 Zn03 119.61(17) . . ?
 C00B N006 Pd01 116.82(16) . . ?
 C00B N006 C00S 108.5(2) . . ?
 C00S N006 Pd01 101.24(17) . . ?
 C014 N006 Pd01 110.64(17) . . ?
 C014 N006 C00B 110.5(2) . . ?
 C014 N006 C00S 108.4(2) . . ?
 C00J N007 Zn02 121.90(19) . . ?
 C00J N007 C00L 116.5(2) . . ?
 C00L N007 Zn02 120.76(17) . . ?
 C00C N008 Zn03 120.71(17) . . ?
 C00G N008 Zn03 122.01(19) . . ?
 C00G N008 C00C 116.9(2) . . ?
 N004 C009 C00I 123.4(3) . . ?
 N004 C009 C00Z 120.4(3) . . ?
 C00I C009 C00Z 116.1(3) . . ?
 C00H C00A N004 121.5(2) . . ?
 C00H C00A C00Y 121.2(3) . . ?
 C00Y C00A N004 117.3(2) . . ?
 N006 C00B C00B 113.1(3) . 3_666 ?
 N006 C00B H00A 109.0 . . ?
 N006 C00B H00B 109.0 . . ?
 C00B C00B H00A 109.0 3_666 . ?
 C00B C00B H00B 109.0 3_666 . ?
 H00A C00B H00B 107.8 . . ?
 C00E C00C N008 118.3(2) . . ?
 C00E C00C C00F 121.1(3) . . ?
 C00F C00C N008 120.6(2) . . ?
 C00H C00D H00D 107.8 . . ?
 C00H C00D C015 109.9(2) . . ?
 C00H C00D C01G 113.5(3) . . ?
 C015 C00D H00D 107.8 . . ?
 C01G C00D H00D 107.8 . . ?
 C01G C00D C015 109.9(3) . . ?
 C00C C00E C00O 122.2(3) . . ?
 C00P C00E C00C 118.0(3) . . ?
 C00P C00E C00O 119.7(3) . . ?
 C00C C00F C00U 122.6(2) . . ?
 C00V C00F C00C 118.1(3) . . ?
 C00V C00F C00U 119.3(3) . . ?
 N008 C00G C00Q 124.7(3) . . ?
 N008 C00G C018 120.1(3) . . ?
 C00Q C00G C018 115.2(3) . . ?
 C00A C00H C00D 122.5(3) . . ?
 C017 C00H C00A 118.2(3) . . ?
 C017 C00H C00D 119.3(3) . . ?
 C009 C00I H00I 115.5 . . ?
 C00J C00I C009 128.9(3) . . ?
 C00J C00I H00I 115.5 . . ?
 N007 C00J C00I 124.7(2) . . ?
 N007 C00J C01B 119.5(3) . . ?
 C00I C00J C01B 115.7(2) . . ?
 C00N C00K H00K 107.9 . . ?
 C00N C00K C01K 112.5(3) . . ?
 C01D C00K H00K 107.9 . . ?
 C01D C00K C00N 110.5(3) . . ?
 C01D C00K C01K 110.2(3) . . ?
 C01K C00K H00K 107.9 . . ?
 C00M C00L N007 119.1(3) . . ?
 C00X C00L N007 119.3(3) . . ?
 C00X C00L C00M 121.7(3) . . ?
 C00L C00M C01C 122.9(3) . . ?
 C01F C00M C00L 117.8(3) . . ?
 C01F C00M C01C 119.3(3) . . ?
 C00R C00N C00K 120.1(3) . . ?
 C00R C00N C00W 117.6(3) . . ?
 C00W C00N C00K 122.4(3) . . ?
 C00E C00O H00O 106.7 . . ?
 C01Q C00O C00E 112.4(3) . . ?
 C01Q C00O H00O 106.7 . . ?
 C01W C00O C00E 112.2(2) . . ?
 C01W C00O H00O 106.7 . . ?
 C01W C00O C01Q 111.6(3) . . ?
 C00E C00P H00P 119.2 . . ?
 C011 C00P C00E 121.6(3) . . ?
 C011 C00P H00P 119.2 . . ?
 C00G C00Q H00Q 115.4 . . ?
 C00G C00Q C00T 129.2(3) . . ?
 C00T C00Q H00Q 115.4 . . ?
 C00N C00R H00R 119.0 . . ?
 C010 C00R C00N 122.1(3) . . ?
 C010 C00R H00R 119.0 . . ?
 N006 C00S H00C 109.5 . . ?
 N006 C00S H00E 109.5 . . ?
 N006 C00S H00F 109.5 . . ?
 H00C C00S H00E 109.5 . . ?
 H00C C00S H00F 109.5 . . ?
 H00E C00S H00F 109.5 . . ?
 N005 C00T C00Q 124.5(3) . . ?
 N005 C00T C01M 120.2(3) . . ?
 C00Q C00T C01M 115.2(3) . . ?
 C00F C00U H00U 108.0 . . ?
 C00F C00U C01J 113.3(2) . . ?
 C012 C00U C00F 110.1(2) . . ?
 C012 C00U H00U 108.0 . . ?
 C012 C00U C01J 109.2(3) . . ?
 C01J C00U H00U 108.0 . . ?
 C00F C00V H00V 119.4 . . ?
 C011 C00V C00F 121.3(3) . . ?
 C011 C00V H00V 119.4 . . ?
 C00N C00W N005 120.1(2) . . ?
 C00N C00W C016 121.2(3) . . ?
 C016 C00W N005 118.7(2) . . ?
 C00L C00X C01I 122.3(3) . . ?
 C01A C00X C00L 117.6(3) . . ?
 C01A C00X C01I 120.1(3) . . ?
 C00A C00Y C01H 121.8(3) . . ?
 C01P C00Y C00A 117.3(3) . . ?
 C01P C00Y C01H 120.9(3) . . ?
 C009 C00Z H00G 109.5 . . ?
 C009 C00Z H00H 109.5 . . ?
 C009 C00Z H00J 109.5 . . ?
 H00G C00Z H00H 109.5 . . ?
 H00G C00Z H00J 109.5 . . ?
 H00H C00Z H00J 109.5 . . ?
 C00R C010 H010 120.3 . . ?
 C00R C010 C019 119.4(3) . . ?
 C019 C010 H010 120.3 . . ?
 C00P C011 H011 120.1 . . ?
 C00V C011 C00P 119.7(3) . . ?
 C00V C011 H011 120.1 . . ?
 C00U C012 H01A 109.5 . . ?
 C00U C012 H01B 109.5 . . ?
 C00U C012 H01C 109.5 . . ?
 H01A C012 H01B 109.5 . . ?
 H01A C012 H01C 109.5 . . ?
 H01B C012 H01C 109.5 . . ?
 C016 C013 H013 108.0 . . ?
 C01O C013 H013 108.0 . . ?
 C01O C013 C016 110.5(3) . . ?
 C01O C013 C01X 110.1(3) . . ?
 C01X C013 H013 108.0 . . ?
 C01X C013 C016 112.1(3) . . ?
 N006 C014 H01D 109.5 . . ?
 N006 C014 H01E 109.5 . . ?
 N006 C014 H01F 109.5 . . ?
 H01D C014 H01E 109.5 . . ?
 H01D C014 H01F 109.5 . . ?
 H01E C014 H01F 109.5 . . ?
 C00D C015 H01G 109.5 . . ?
 C00D C015 H01H 109.5 . . ?
 C00D C015 H01I 109.5 . . ?
 H01G C015 H01H 109.5 . . ?
 H01G C015 H01I 109.5 . . ?
 H01H C015 H01I 109.5 . . ?
 C00W C016 C013 122.2(3) . . ?
 C019 C016 C00W 118.4(3) . . ?
 C019 C016 C013 119.4(3) . . ?
 C00H C017 H017 119.4 . . ?
 C01L C017 C00H 121.2(3) . . ?
 C01L C017 H017 119.4 . . ?
 C00G C018 H01J 109.5 . . ?
 C00G C018 H01K 109.5 . . ?
 C00G C018 H01L 109.5 . . ?
 H01J C018 H01K 109.5 . . ?
 H01J C018 H01L 109.5 . . ?
 H01K C018 H01L 109.5 . . ?
 C010 C019 C016 121.4(3) . . ?
 C010 C019 H019 119.3 . . ?
 C016 C019 H019 119.3 . . ?
 C00X C01A H01M 119.6 . . ?
 C01E C01A C00X 120.9(3) . . ?
 C01E C01A H01M 119.6 . . ?
 C00J C01B H01N 109.5 . . ?
 C00J C01B H01O 109.5 . . ?
 C00J C01B H01P 109.5 . . ?
 H01N C01B H01O 109.5 . . ?
 H01N C01B H01P 109.5 . . ?
 H01O C01B H01P 109.5 . . ?
 C00M C01C H01Q 107.8 . . ?
 C00M C01C C01N 110.8(3) . . ?
 C00M C01C C01U 112.1(3) . . ?
 C01N C01C H01Q 107.8 . . ?
 C01N C01C C01U 110.2(3) . . ?
 C01U C01C H01Q 107.8 . . ?
 C00K C01D H01R 109.5 . . ?
 C00K C01D H01S 109.5 . . ?
 C00K C01D H01T 109.5 . . ?
 H01R C01D H01S 109.5 . . ?
 H01R C01D H01T 109.5 . . ?
 H01S C01D H01T 109.5 . . ?
 C01A C01E H01U 119.6 . . ?
 C01F C01E C01A 120.8(3) . . ?
 C01F C01E H01U 119.6 . . ?
 C00M C01F H01V 119.4 . . ?
 C01E C01F C00M 121.3(3) . . ?
 C01E C01F H01V 119.4 . . ?
 C00D C01G H01W 109.5 . . ?
 C00D C01G H01X 109.5 . . ?
 C00D C01G H01Y 109.5 . . ?
 H01W C01G H01X 109.5 . . ?
 H01W C01G H01Y 109.5 . . ?
 H01X C01G H01Y 109.5 . . ?
 C00Y C01H H01Z 107.4 . . ?
 C00Y C01H C01T 112.9(3) . . ?
 C01R C01H C00Y 112.4(3) . . ?
 C01R C01H H01Z 107.4 . . ?
 C01R C01H C01T 109.1(3) . . ?
 C01T C01H H01Z 107.4 . . ?
 C00X C01I H01 107.2 . . ?
 C01S C01I C00X 114.6(3) . . ?
 C01S C01I H01 107.2 . . ?
 C01V C01I C00X 112.4(3) . . ?
 C01V C01I H01 107.2 . . ?
 C01V C01I C01S 107.8(3) . . ?
 C00U C01J H0AA 109.5 . . ?
 C00U C01J H 109.5 . . ?
 C00U C01J HA 109.5 . . ?
 H0AA C01J H 109.5 . . ?
 H0AA C01J HA 109.5 . . ?
 H C01J HA 109.5 . . ?
 C00K C01K H1AA 109.5 . . ?
 C00K C01K HB 109.5 . . ?
 C00K C01K HC 109.5 . . ?
 H1AA C01K HB 109.5 . . ?
 H1AA C01K HC 109.5 . . ?
 HB C01K HC 109.5 . . ?
 C017 C01L H2AA 120.2 . . ?
 C01P C01L C017 119.7(3) . . ?
 C01P C01L H2AA 120.2 . . ?
 C00T C01M H3AA 109.5 . . ?
 C00T C01M HD 109.5 . . ?
 C00T C01M HE 109.5 . . ?
 H3AA C01M HD 109.5 . . ?
 H3AA C01M HE 109.5 . . ?
 HD C01M HE 109.5 . . ?
 C01C C01N H4AA 109.5 . . ?
 C01C C01N HF 109.5 . . ?
 C01C C01N HG 109.5 . . ?
 H4AA C01N HF 109.5 . . ?
 H4AA C01N HG 109.5 . . ?
 HF C01N HG 109.5 . . ?
 C013 C01O H5AA 109.5 . . ?
 C013 C01O HH 109.5 . . ?
 C013 C01O HI 109.5 . . ?
 H5AA C01O HH 109.5 . . ?
 H5AA C01O HI 109.5 . . ?
 HH C01O HI 109.5 . . ?
 C00Y C01P H6AA 118.9 . . ?
 C01L C01P C00Y 122.3(3) . . ?
 C01L C01P H6AA 118.9 . . ?
 C00O C01Q H7AA 109.5 . . ?
 C00O C01Q HJ 109.5 . . ?
 C00O C01Q HK 109.5 . . ?
 H7AA C01Q HJ 109.5 . . ?
 H7AA C01Q HK 109.5 . . ?
 HJ C01Q HK 109.5 . . ?
 C01H C01R H8AA 109.5 . . ?
 C01H C01R HL 109.5 . . ?
 C01H C01R HM 109.5 . . ?
 H8AA C01R HL 109.5 . . ?
 H8AA C01R HM 109.5 . . ?
 HL C01R HM 109.5 . . ?
 C01I C01S H9AA 109.5 . . ?
 C01I C01S HN 109.5 . . ?
 C01I C01S HO 109.5 . . ?
 H9AA C01S HN 109.5 . . ?
 H9AA C01S HO 109.5 . . ?
 HN C01S HO 109.5 . . ?
 C01H C01T H0BA 109.5 . . ?
 C01H C01T HP 109.5 . . ?
 C01H C01T HQ 109.5 . . ?
 H0BA C01T HP 109.5 . . ?
 H0BA C01T HQ 109.5 . . ?
 HP C01T HQ 109.5 . . ?
 C01C C01U H1BA 109.5 . . ?
 C01C C01U HR 109.5 . . ?
 C01C C01U HS 109.5 . . ?
 H1BA C01U HR 109.5 . . ?
 H1BA C01U HS 109.5 . . ?
 HR C01U HS 109.5 . . ?
 C01I C01V H2BA 109.5 . . ?
 C01I C01V HT 109.5 . . ?
 C01I C01V HU 109.5 . . ?
 H2BA C01V HT 109.5 . . ?
 H2BA C01V HU 109.5 . . ?
 HT C01V HU 109.5 . . ?
 C00O C01W H3BA 109.5 . . ?
 C00O C01W HV 109.5 . . ?
 C00O C01W HW 109.5 . . ?
 H3BA C01W HV 109.5 . . ?
 H3BA C01W HW 109.5 . . ?
 HV C01W HW 109.5 . . ?
 C013 C01X H4BA 109.5 . . ?
 C013 C01X HX 109.5 . . ?
 C013 C01X HY 109.5 . . ?
 H4BA C01X HX 109.5 . . ?
 H4BA C01X HY 109.5 . . ?
 HX C01X HY 109.5 . . ?
 C01Y C01Y H5BA 108.4 3_776 . ?
 C01Y C01Y HZ 108.4 3_776 . ?
 H5BA C01Y HZ 107.5 . . ?
 C020 C01Y C01Y 115.5(11) . 3_776 ?
 C020 C01Y H5BA 108.4 . . ?
 C020 C01Y HZ 108.4 . . ?
 H6BA C01Z H7BA 109.5 . . ?
 H6BA C01Z H8BA 109.5 . . ?
 H7BA C01Z H8BA 109.5 . . ?
 C020 C01Z H6BA 109.5 . . ?
 C020 C01Z H7BA 109.5 . . ?
 C020 C01Z H8BA 109.5 . . ?
 C01Y C020 C01Z 112.4(7) . . ?
 C01Y C020 H02A 109.1 . . ?
 C01Y C020 H02B 109.1 . . ?
 C01Z C020 H02A 109.1 . . ?
 C01Z C020 H02B 109.1 . . ?
 H02A C020 H02B 107.8 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Pd01 N006 C00B C00B -62.6(4) . . . 3_666 ?
 Zn02 N004 C009 C00I -11.3(4) . . . . ?
 Zn02 N004 C009 C00Z 171.2(2) . . . . ?
 Zn02 N004 C00A C00H -96.1(3) . . . . ?
 Zn02 N004 C00A C00Y 83.7(3) . . . . ?
 Zn02 N007 C00J C00I -3.3(4) . . . . ?
 Zn02 N007 C00J C01B 174.3(2) . . . . ?
 Zn02 N007 C00L C00M -86.9(3) . . . . ?
 Zn02 N007 C00L C00X 94.6(3) . . . . ?
 Zn03 N005 C00T C00Q -7.3(4) . . . . ?
 Zn03 N005 C00T C01M 174.4(2) . . . . ?
 Zn03 N005 C00W C00N -90.7(3) . . . . ?
 Zn03 N005 C00W C016 90.0(3) . . . . ?
 Zn03 N008 C00C C00E -76.4(3) . . . . ?
 Zn03 N008 C00C C00F 105.3(2) . . . . ?
 Zn03 N008 C00G C00Q 3.2(4) . . . . ?
 Zn03 N008 C00G C018 -178.4(2) . . . . ?
 N004 C009 C00I C00J -9.1(5) . . . . ?
 N004 C00A C00H C00D 4.5(4) . . . . ?
 N004 C00A C00H C017 -177.7(3) . . . . ?
 N004 C00A C00Y C01H -2.0(4) . . . . ?
 N004 C00A C00Y C01P 176.8(3) . . . . ?
 N005 C00W C016 C013 -0.4(4) . . . . ?
 N005 C00W C016 C019 179.3(3) . . . . ?
 N007 C00L C00M C01C 3.4(4) . . . . ?
 N007 C00L C00M C01F -177.9(2) . . . . ?
 N007 C00L C00X C01A 176.7(3) . . . . ?
 N007 C00L C00X C01I -1.5(4) . . . . ?
 N008 C00C C00E C00O 5.5(4) . . . . ?
 N008 C00C C00E C00P -174.4(2) . . . . ?
 N008 C00C C00F C00U -4.7(4) . . . . ?
 N008 C00C C00F C00V 176.1(2) . . . . ?
 N008 C00G C00Q C00T 11.8(5) . . . . ?
 C009 N004 C00A C00H 88.3(3) . . . . ?
 C009 N004 C00A C00Y -91.8(3) . . . . ?
 C009 C00I C00J N007 17.5(5) . . . . ?
 C009 C00I C00J C01B -160.1(3) . . . . ?
 C00A N004 C009 C00I 164.2(3) . . . . ?
 C00A N004 C009 C00Z -13.3(4) . . . . ?
 C00A C00H C017 C01L 0.0(5) . . . . ?
 C00A C00Y C01H C01R 86.3(4) . . . . ?
 C00A C00Y C01H C01T -149.8(3) . . . . ?
 C00A C00Y C01P C01L 1.8(6) . . . . ?
 C00C N008 C00G C00Q -169.5(3) . . . . ?
 C00C N008 C00G C018 8.9(4) . . . . ?
 C00C C00E C00O C01Q 136.3(3) . . . . ?
 C00C C00E C00O C01W -96.9(4) . . . . ?
 C00C C00E C00P C011 -2.6(4) . . . . ?
 C00C C00F C00U C012 -103.8(3) . . . . ?
 C00C C00F C00U C01J 133.6(3) . . . . ?
 C00C C00F C00V C011 -1.0(4) . . . . ?
 C00D C00H C017 C01L 177.8(3) . . . . ?
 C00E C00C C00F C00U 177.1(2) . . . . ?
 C00E C00C C00F C00V -2.2(4) . . . . ?
 C00E C00P C011 C00V -0.5(4) . . . . ?
 C00F C00C C00E C00O -176.2(2) . . . . ?
 C00F C00C C00E C00P 4.0(4) . . . . ?
 C00F C00V C011 C00P 2.3(4) . . . . ?
 C00G N008 C00C C00E 96.4(3) . . . . ?
 C00G N008 C00C C00F -81.9(3) . . . . ?
 C00G C00Q C00T N005 -9.4(5) . . . . ?
 C00G C00Q C00T C01M 169.0(3) . . . . ?
 C00H C00A C00Y C01H 177.8(3) . . . . ?
 C00H C00A C00Y C01P -3.3(5) . . . . ?
 C00H C017 C01L C01P -1.5(6) . . . . ?
 C00J N007 C00L C00M 82.6(3) . . . . ?
 C00J N007 C00L C00X -96.0(3) . . . . ?
 C00K C00N C00R C010 -178.2(3) . . . . ?
 C00K C00N C00W N005 -0.5(4) . . . . ?
 C00K C00N C00W C016 178.7(3) . . . . ?
 C00L N007 C00J C00I -172.6(3) . . . . ?
 C00L N007 C00J C01B 5.0(4) . . . . ?
 C00L C00M C01C C01N 108.6(3) . . . . ?
 C00L C00M C01C C01U -127.7(3) . . . . ?
 C00L C00M C01F C01E 1.5(4) . . . . ?
 C00L C00X C01A C01E 0.9(5) . . . . ?
 C00L C00X C01I C01S -151.7(3) . . . . ?
 C00L C00X C01I C01V 84.8(4) . . . . ?
 C00M C00L C00X C01A -1.8(4) . . . . ?
 C00M C00L C00X C01I -180.0(3) . . . . ?
 C00N C00R C010 C019 -1.1(5) . . . . ?
 C00N C00W C016 C013 -179.7(3) . . . . ?
 C00N C00W C016 C019 0.0(4) . . . . ?
 C00O C00E C00P C011 177.5(3) . . . . ?
 C00P C00E C00O C01Q -43.9(4) . . . . ?
 C00P C00E C00O C01W 83.0(4) . . . . ?
 C00R C00N C00W N005 179.4(2) . . . . ?
 C00R C00N C00W C016 -1.3(4) . . . . ?
 C00R C010 C019 C016 -0.4(5) . . . . ?
 C00S N006 C00B C00B -176.2(3) . . . 3_666 ?
 C00T N005 C00W C00N 95.4(3) . . . . ?
 C00T N005 C00W C016 -83.9(3) . . . . ?
 C00U C00F C00V C011 179.7(3) . . . . ?
 C00V C00F C00U C012 75.5(3) . . . . ?
 C00V C00F C00U C01J -47.1(4) . . . . ?
 C00W N005 C00T C00Q 166.5(3) . . . . ?
 C00W N005 C00T C01M -11.8(4) . . . . ?
 C00W C00N C00R C010 1.9(5) . . . . ?
 C00W C016 C019 C010 0.9(5) . . . . ?
 C00X C00L C00M C01C -178.1(3) . . . . ?
 C00X C00L C00M C01F 0.6(4) . . . . ?
 C00X C01A C01E C01F 1.1(5) . . . . ?
 C00Y C00A C00H C00D -175.3(3) . . . . ?
 C00Y C00A C00H C017 2.5(4) . . . . ?
 C00Z C009 C00I C00J 168.5(3) . . . . ?
 C013 C016 C019 C010 -179.5(3) . . . . ?
 C014 N006 C00B C00B 65.1(4) . . . 3_666 ?
 C015 C00D C00H C00A 102.9(3) . . . . ?
 C015 C00D C00H C017 -74.9(4) . . . . ?
 C017 C01L C01P C00Y 0.5(6) . . . . ?
 C018 C00G C00Q C00T -166.7(3) . . . . ?
 C01A C00X C01I C01S 30.2(4) . . . . ?
 C01A C00X C01I C01V -93.4(4) . . . . ?
 C01A C01E C01F C00M -2.4(5) . . . . ?
 C01C C00M C01F C01E -179.7(3) . . . . ?
 C01D C00K C00N C00R -66.8(4) . . . . ?
 C01D C00K C00N C00W 113.2(3) . . . . ?
 C01F C00M C01C C01N -70.0(3) . . . . ?
 C01F C00M C01C C01U 53.6(4) . . . . ?
 C01G C00D C00H C00A -133.5(3) . . . . ?
 C01G C00D C00H C017 48.7(4) . . . . ?
 C01H C00Y C01P C01L -179.4(3) . . . . ?
 C01I C00X C01A C01E 179.2(3) . . . . ?
 C01K C00K C00N C00R 56.8(4) . . . . ?
 C01K C00K C00N C00W -123.3(3) . . . . ?
 C01O C013 C016 C00W -115.1(3) . . . . ?
 C01O C013 C016 C019 65.2(4) . . . . ?
 C01P C00Y C01H C01R -92.5(4) . . . . ?
 C01P C00Y C01H C01T 31.4(5) . . . . ?
 C01X C013 C016 C00W 121.7(3) . . . . ?
 C01X C013 C016 C019 -57.9(4) . . . . ?
 C01Y C01Y C020 C01Z -174.5(7) 3_776 . . . ?


_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.047
_oxdiff_exptl_absorpt_empirical_full_min  0.963

#===END

 
data_5a2-TMEDA
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C122 H188 Mg4 N10 Pt2, 2(C7 H8), 2.25(C6 H14)'
_chemical_formula_sum 
 'C149.50 H235.50 Mg4 N10 Pt2' 
_chemical_formula_weight          2660.39 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mg'  'Mg'   0.1719   0.1771 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Pt'  'Pt'  -4.5932   6.9264 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            14 
_space_group_name_H-M_alt         'P 21/n' 
_space_group_name_Hall            '-P 2yn' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
  
_cell_length_a                    13.7691(2) 
_cell_length_b                    25.5240(4) 
_cell_length_c                    21.1334(4) 
_cell_angle_alpha                 90 
_cell_angle_beta                  95.1714(17) 
_cell_angle_gamma                 90 
_cell_volume                      7396.9(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     6179 
_cell_measurement_theta_min       3.6450 
_cell_measurement_theta_max       72.8140 
  
_exptl_crystal_description        needles 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.194 
_exptl_crystal_F_000              2813 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.278 
_exptl_crystal_size_mid           0.051 
_exptl_crystal_size_min           0.040 
_exptl_absorpt_coefficient_mu     4.017 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.543 
_exptl_absorpt_correction_T_max   0.871 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  10.4115 
_diffrn_reflns_number             23515 
_diffrn_reflns_av_unetI/netI      0.0735 
_diffrn_reflns_av_R_equivalents   0.0436 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -30 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          3.659 
_diffrn_reflns_theta_max          73.385 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.953 
_diffrn_measured_fraction_theta_full  0.986 
_diffrn_reflns_Laue_measured_fraction_max    0.953 
_diffrn_reflns_Laue_measured_fraction_full   0.986 
_diffrn_reflns_point_group_measured_fraction_max   0.953 
_diffrn_reflns_point_group_measured_fraction_full  0.986 
_reflns_number_total              14179 
_reflns_number_gt                 10088 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0498P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      'charge flipping' 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          14179 
_refine_ls_number_parameters      728 
_refine_ls_number_restraints      43 
_refine_ls_R_factor_all           0.0695 
_refine_ls_R_factor_gt            0.0442 
_refine_ls_wR_factor_ref          0.1150 
_refine_ls_wR_factor_gt           0.1028 
_refine_ls_goodness_of_fit_ref    0.964 
_refine_ls_restrained_S_all       0.967 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Pt1 Pt 0.32807(2) 0.13877(2) 0.36756(2) 0.03801(7) Uani 1 1 d . . . . . 
H1A H 0.241(4) 0.175(2) 0.317(2) 0.045(14) Uiso 1 1 d . . . . . 
H1B H 0.381(5) 0.105(3) 0.311(3) 0.09(2) Uiso 1 1 d . . . . . 
H1C H 0.391(4) 0.101(2) 0.410(2) 0.043(14) Uiso 1 1 d . . . . . 
H1D H 0.260(5) 0.171(3) 0.416(3) 0.09(2) Uiso 1 1 d . . . . . 
Mg1 Mg 0.32117(11) 0.14670(6) 0.24646(7) 0.0367(3) Uani 1 1 d . . . . . 
Mg2 Mg 0.35081(9) 0.12382(5) 0.49511(7) 0.0287(3) Uani 1 1 d . . . . . 
N1 N 0.4012(3) 0.19158(15) 0.19154(19) 0.0383(9) Uani 1 1 d . . . . . 
C1 C 0.3930(4) 0.1887(2) 0.1282(2) 0.0422(11) Uani 1 1 d . . . . . 
C2 C 0.3280(4) 0.1554(2) 0.0924(2) 0.0441(12) Uani 1 1 d . . . . . 
H2A H 0.327393 0.159143 0.047632 0.053 Uiso 1 1 calc R U . . . 
C3 C 0.2642(4) 0.1177(2) 0.1123(2) 0.0411(11) Uani 1 1 d . . . . . 
N3 N 0.2536(3) 0.10680(15) 0.17300(19) 0.0379(9) Uani 1 1 d . . . . . 
C4 C 0.4588(5) 0.2227(3) 0.0910(3) 0.0628(16) Uani 1 1 d . . . . . 
H4A H 0.442991 0.259743 0.097004 0.094 Uiso 1 1 calc R U . . . 
H4B H 0.448508 0.213968 0.045704 0.094 Uiso 1 1 calc R U . . . 
H4C H 0.527076 0.216411 0.106233 0.094 Uiso 1 1 calc R U . . . 
C5 C 0.2048(5) 0.0882(2) 0.0601(3) 0.0586(15) Uani 1 1 d . . . . . 
H5A H 0.223256 0.051080 0.061779 0.088 Uiso 1 1 calc R U . . . 
H5B H 0.217265 0.102782 0.018764 0.088 Uiso 1 1 calc R U . . . 
H5C H 0.135269 0.091516 0.066086 0.088 Uiso 1 1 calc R U . . . 
C6 C 0.4737(3) 0.22710(19) 0.2213(2) 0.0391(10) Uani 1 1 d . . . . . 
C7 C 0.4497(4) 0.2795(2) 0.2301(3) 0.0443(12) Uani 1 1 d . . . . . 
C8 C 0.5208(4) 0.3127(2) 0.2575(3) 0.0549(14) Uani 1 1 d . . . . . 
H8A H 0.505512 0.348663 0.262534 0.066 Uiso 1 1 calc R U . . . 
C9 C 0.6130(4) 0.2953(2) 0.2778(3) 0.0577(15) Uani 1 1 d . . . . . 
H9A H 0.660884 0.318844 0.296343 0.069 Uiso 1 1 calc R U . . . 
C10 C 0.6344(4) 0.2428(2) 0.2705(3) 0.0539(14) Uani 1 1 d . . . . . 
H10A H 0.697694 0.230408 0.284812 0.065 Uiso 1 1 calc R U . . . 
C11 C 0.5662(4) 0.2075(2) 0.2429(3) 0.0455(12) Uani 1 1 d . . . . . 
C12 C 0.3468(4) 0.3006(2) 0.2122(3) 0.0519(13) Uani 1 1 d . . . . . 
H12A H 0.308223 0.272258 0.188927 0.062 Uiso 1 1 calc R U . . . 
C13 C 0.2980(4) 0.3129(3) 0.2718(3) 0.0652(17) Uani 1 1 d . . . . . 
H13A H 0.293362 0.280868 0.296927 0.098 Uiso 1 1 calc R U . . . 
H13B H 0.232468 0.326753 0.260155 0.098 Uiso 1 1 calc R U . . . 
H13C H 0.336664 0.339054 0.296972 0.098 Uiso 1 1 calc R U . . . 
C14 C 0.3452(5) 0.3486(3) 0.1687(3) 0.0733(19) Uani 1 1 d . . . . . 
H14A H 0.277678 0.359777 0.158048 0.110 Uiso 1 1 calc R U . . . 
H14B H 0.374843 0.339518 0.129688 0.110 Uiso 1 1 calc R U . . . 
H14C H 0.382222 0.377094 0.190552 0.110 Uiso 1 1 calc R U . . . 
C15 C 0.5920(4) 0.1496(2) 0.2404(3) 0.0537(14) Uani 1 1 d . . . . . 
H15A H 0.533558 0.130512 0.220449 0.064 Uiso 1 1 calc R U . . . 
C16 C 0.6759(7) 0.1396(3) 0.2001(5) 0.121(4) Uani 1 1 d . . . . . 
H16A H 0.675883 0.102691 0.187427 0.181 Uiso 1 1 calc R U . . . 
H16B H 0.737681 0.147914 0.224866 0.181 Uiso 1 1 calc R U . . . 
H16C H 0.668530 0.161788 0.162152 0.181 Uiso 1 1 calc R U . . . 
C17 C 0.6159(6) 0.1277(3) 0.3059(4) 0.079(2) Uani 1 1 d . . . . . 
H17A H 0.624409 0.089642 0.303168 0.119 Uiso 1 1 calc R U . . . 
H17B H 0.562522 0.135442 0.332121 0.119 Uiso 1 1 calc R U . . . 
H17C H 0.676261 0.143612 0.325014 0.119 Uiso 1 1 calc R U . . . 
C18 C 0.1919(4) 0.06258(18) 0.1862(2) 0.0393(11) Uani 1 1 d . . . . . 
C19 C 0.2323(4) 0.0115(2) 0.1863(3) 0.0454(12) Uani 1 1 d . . . . . 
C20 C 0.1731(5) -0.0298(2) 0.2015(3) 0.0629(16) Uani 1 1 d . . . . . 
H20A H 0.198587 -0.064394 0.201924 0.076 Uiso 1 1 calc R U . . . 
C21 C 0.0793(5) -0.0222(2) 0.2160(3) 0.0627(16) Uani 1 1 d . . . . . 
H21A H 0.040351 -0.051355 0.225752 0.075 Uiso 1 1 calc R U . . . 
C22 C 0.0411(4) 0.0278(2) 0.2164(3) 0.0551(14) Uani 1 1 d . . . . . 
H22A H -0.024405 0.032722 0.225908 0.066 Uiso 1 1 calc R U . . . 
C23 C 0.0965(4) 0.0709(2) 0.2031(2) 0.0434(11) Uani 1 1 d . . . . . 
C24 C 0.3360(5) 0.0017(2) 0.1722(3) 0.0610(16) Uani 1 1 d . . . . . 
H24A H 0.358850 0.033152 0.149441 0.073 Uiso 1 1 calc R U . . . 
C25 C 0.3469(7) -0.0456(3) 0.1303(4) 0.099(3) Uani 1 1 d . . . . . 
H25A H 0.335696 -0.077559 0.154341 0.148 Uiso 1 1 calc R U . . . 
H25B H 0.412838 -0.046316 0.116388 0.148 Uiso 1 1 calc R U . . . 
H25C H 0.299081 -0.043612 0.093125 0.148 Uiso 1 1 calc R U . . . 
C26 C 0.4014(5) -0.0046(3) 0.2332(4) 0.088(2) Uani 1 1 d . . . . . 
H26A H 0.397240 0.026873 0.259390 0.133 Uiso 1 1 calc R U . . . 
H26B H 0.468945 -0.009537 0.223157 0.133 Uiso 1 1 calc R U . . . 
H26C H 0.380489 -0.035156 0.256465 0.133 Uiso 1 1 calc R U . . . 
C27 C 0.0519(4) 0.1251(2) 0.2049(3) 0.0536(14) Uani 1 1 d . . . . . 
H27A H 0.103242 0.150953 0.195520 0.064 Uiso 1 1 calc R U . . . 
C28 C 0.0206(5) 0.1380(3) 0.2702(3) 0.0724(18) Uani 1 1 d . . . . . 
H28A H -0.031012 0.113823 0.280422 0.109 Uiso 1 1 calc R U . . . 
H28B H -0.004083 0.174065 0.270368 0.109 Uiso 1 1 calc R U . . . 
H28C H 0.076545 0.134598 0.302030 0.109 Uiso 1 1 calc R U . . . 
C29 C -0.0336(5) 0.1320(3) 0.1546(3) 0.0729(19) Uani 1 1 d . . . . . 
H29A H -0.013463 0.122145 0.112968 0.109 Uiso 1 1 calc R U . . . 
H29B H -0.054660 0.168700 0.153656 0.109 Uiso 1 1 calc R U . . . 
H29C H -0.087815 0.109595 0.164965 0.109 Uiso 1 1 calc R U . . . 
C31 C 0.2709(3) 0.21029(18) 0.5567(2) 0.0366(10) Uani 1 1 d . . . . . 
N31 N 0.3570(2) 0.18838(14) 0.55458(18) 0.0317(8) Uani 1 1 d . . . . . 
C32 C 0.1824(3) 0.18397(19) 0.5441(2) 0.0393(11) Uani 1 1 d . . . . . 
H32A H 0.126775 0.206109 0.538602 0.047 Uiso 1 1 calc R U . . . 
C33 C 0.1620(3) 0.13058(19) 0.5384(2) 0.0375(10) Uani 1 1 d . . . . . 
N33 N 0.2305(2) 0.09412(14) 0.53359(18) 0.0315(8) Uani 1 1 d . . . . . 
C34 C 0.2631(4) 0.2679(2) 0.5742(3) 0.0561(15) Uani 1 1 d . . . . . 
H34A H 0.325839 0.279973 0.594630 0.084 Uiso 1 1 calc R U . . . 
H34B H 0.212566 0.272207 0.603600 0.084 Uiso 1 1 calc R U . . . 
H34C H 0.245938 0.288474 0.535707 0.084 Uiso 1 1 calc R U . . . 
C35 C 0.0544(3) 0.1147(2) 0.5348(3) 0.0568(15) Uani 1 1 d . . . . . 
H35A H 0.023511 0.122023 0.492145 0.085 Uiso 1 1 calc R U . . . 
H35B H 0.021505 0.134816 0.566148 0.085 Uiso 1 1 calc R U . . . 
H35C H 0.049435 0.077236 0.543921 0.085 Uiso 1 1 calc R U . . . 
C36 C 0.4451(3) 0.21569(17) 0.5769(2) 0.0325(9) Uani 1 1 d . . . . . 
C37 C 0.4834(3) 0.20913(18) 0.6407(2) 0.0366(10) Uani 1 1 d . . . . . 
C38 C 0.5729(4) 0.2322(2) 0.6596(3) 0.0456(12) Uani 1 1 d . . . . . 
H38A H 0.599256 0.228529 0.702442 0.055 Uiso 1 1 calc R U . . . 
C39 C 0.6239(4) 0.2600(2) 0.6185(3) 0.0512(14) Uani 1 1 d . . . . . 
H39A H 0.685550 0.274510 0.632711 0.061 Uiso 1 1 calc R U . . . 
C40 C 0.5863(4) 0.2672(2) 0.5566(3) 0.0488(13) Uani 1 1 d . . . . . 
H40A H 0.622139 0.286653 0.528281 0.059 Uiso 1 1 calc R U . . . 
C41 C 0.4956(3) 0.24598(19) 0.5349(2) 0.0399(11) Uani 1 1 d . . . . . 
C42 C 0.4292(3) 0.1788(2) 0.6882(2) 0.0420(11) Uani 1 1 d . . . . . 
H42A H 0.384261 0.153809 0.663737 0.050 Uiso 1 1 calc R U . . . 
C43 C 0.4964(4) 0.1468(2) 0.7351(3) 0.0542(14) Uani 1 1 d . . . . . 
H43A H 0.532456 0.170461 0.765268 0.081 Uiso 1 1 calc R U . . . 
H43B H 0.542460 0.126833 0.711858 0.081 Uiso 1 1 calc R U . . . 
H43C H 0.457203 0.122585 0.758305 0.081 Uiso 1 1 calc R U . . . 
C44 C 0.3677(5) 0.2141(3) 0.7258(3) 0.073(2) Uani 1 1 d . . . . . 
H44A H 0.335993 0.193185 0.756922 0.110 Uiso 1 1 calc R U . . . 
H44B H 0.317883 0.231325 0.696914 0.110 Uiso 1 1 calc R U . . . 
H44C H 0.409304 0.240716 0.747963 0.110 Uiso 1 1 calc R U . . . 
C45 C 0.4540(4) 0.2571(2) 0.4666(3) 0.0516(14) Uani 1 1 d . . . . . 
H45A H 0.389630 0.238983 0.459397 0.062 Uiso 1 1 calc R U . . . 
C46 C 0.4368(6) 0.3162(3) 0.4564(4) 0.085(2) Uani 1 1 d . . . . . 
H46A H 0.497729 0.335201 0.467639 0.127 Uiso 1 1 calc R U . . . 
H46B H 0.386871 0.328226 0.483239 0.127 Uiso 1 1 calc R U . . . 
H46C H 0.414810 0.322728 0.411657 0.127 Uiso 1 1 calc R U . . . 
C47 C 0.5197(5) 0.2363(3) 0.4183(3) 0.075(2) Uani 1 1 d . . . . . 
H47A H 0.488945 0.242423 0.375307 0.112 Uiso 1 1 calc R U . . . 
H47B H 0.529827 0.198601 0.424926 0.112 Uiso 1 1 calc R U . . . 
H47C H 0.582694 0.254374 0.423538 0.112 Uiso 1 1 calc R U . . . 
C48 C 0.2086(3) 0.03980(17) 0.5414(2) 0.0324(9) Uani 1 1 d . . . . . 
C49 C 0.1855(3) 0.00699(18) 0.4888(2) 0.0364(10) Uani 1 1 d . . . . . 
C50 C 0.1756(3) -0.04686(19) 0.4988(3) 0.0420(11) Uani 1 1 d . . . . . 
H50A H 0.160277 -0.069322 0.463490 0.050 Uiso 1 1 calc R U . . . 
C51 C 0.1879(3) -0.0680(2) 0.5595(3) 0.0481(13) Uani 1 1 d . . . . . 
H51A H 0.182658 -0.104718 0.565428 0.058 Uiso 1 1 calc R U . . . 
C52 C 0.2079(3) -0.0353(2) 0.6113(3) 0.0447(12) Uani 1 1 d . . . . . 
H52A H 0.214493 -0.049848 0.652807 0.054 Uiso 1 1 calc R U . . . 
C53 C 0.2185(3) 0.01897(19) 0.6037(2) 0.0368(10) Uani 1 1 d . . . . . 
C54 C 0.1649(3) 0.02825(18) 0.4223(3) 0.0400(11) Uani 1 1 d . . . . . 
H54A H 0.178091 0.066781 0.423576 0.048 Uiso 1 1 calc R U . . . 
C55 C 0.0569(4) 0.0200(3) 0.3983(3) 0.0612(16) Uani 1 1 d . . . . . 
H55A H 0.042245 0.039079 0.358322 0.092 Uiso 1 1 calc R U . . . 
H55B H 0.015269 0.033099 0.430058 0.092 Uiso 1 1 calc R U . . . 
H55C H 0.044476 -0.017450 0.391178 0.092 Uiso 1 1 calc R U . . . 
C56 C 0.2277(4) 0.0036(2) 0.3749(3) 0.0529(14) Uani 1 1 d . . . . . 
H56A H 0.221893 -0.034581 0.376638 0.079 Uiso 1 1 calc R U . . . 
H56B H 0.295942 0.013743 0.385385 0.079 Uiso 1 1 calc R U . . . 
H56C H 0.205895 0.015898 0.331998 0.079 Uiso 1 1 calc R U . . . 
C57 C 0.2397(4) 0.0533(2) 0.6617(3) 0.0467(12) Uani 1 1 d . . . . . 
H57A H 0.271258 0.086067 0.647471 0.056 Uiso 1 1 calc R U . . . 
C58 C 0.3104(5) 0.0283(3) 0.7138(3) 0.0656(17) Uani 1 1 d . . . . . 
H58A H 0.332966 0.054998 0.745034 0.098 Uiso 1 1 calc R U . . . 
H58B H 0.366538 0.013527 0.694555 0.098 Uiso 1 1 calc R U . . . 
H58C H 0.276743 0.000342 0.734952 0.098 Uiso 1 1 calc R U . . . 
C59 C 0.1468(5) 0.0693(3) 0.6899(3) 0.073(2) Uani 1 1 d . . . . . 
H59A H 0.110446 0.037864 0.700109 0.109 Uiso 1 1 calc R U . . . 
H59B H 0.106774 0.090669 0.659135 0.109 Uiso 1 1 calc R U . . . 
H59C H 0.163207 0.089646 0.728721 0.109 Uiso 1 1 calc R U . . . 
N61 N 0.4768(3) 0.07160(15) 0.52484(19) 0.0364(9) Uani 1 1 d . . . . . 
C62 C 0.4602(3) 0.02102(17) 0.4921(2) 0.0363(10) Uani 1 1 d . . . . . 
H62A H 0.454683 0.027378 0.445742 0.044 Uiso 1 1 calc R U . . . 
H62B H 0.396952 0.006746 0.503029 0.044 Uiso 1 1 calc R U . . . 
C63 C 0.4812(5) 0.0651(2) 0.5941(3) 0.0599(16) Uani 1 1 d . . . . . 
H63A H 0.476504 0.099469 0.614230 0.090 Uiso 1 1 calc R U . . . 
H63B H 0.543198 0.048540 0.609319 0.090 Uiso 1 1 calc R U . . . 
H63C H 0.427023 0.042934 0.604898 0.090 Uiso 1 1 calc R U . . . 
C64 C 0.5665(3) 0.0974(2) 0.5079(3) 0.0595(17) Uani 1 1 d . . . . . 
H64A H 0.564782 0.100473 0.461544 0.089 Uiso 1 1 calc R U . . . 
H64B H 0.623265 0.076587 0.523817 0.089 Uiso 1 1 calc R U . . . 
H64C H 0.571154 0.132455 0.526920 0.089 Uiso 1 1 calc R U . . . 
C70 C 0.6288(12) 0.1953(10) 0.9102(8) 0.145(10) Uani 0.584(14) 1 d D . P A 1 
H70A H 0.675055 0.224255 0.907366 0.218 Uiso 0.584(14) 1 calc R U P A 1 
H70B H 0.643442 0.176770 0.950503 0.218 Uiso 0.584(14) 1 calc R U P A 1 
H70C H 0.634447 0.171054 0.874791 0.218 Uiso 0.584(14) 1 calc R U P A 1 
C71 C 0.5341(8) 0.2152(5) 0.9072(6) 0.109(5) Uani 0.584(14) 1 d DG U P A 1 
C72 C 0.4597(11) 0.1788(4) 0.9106(7) 0.096(5) Uani 0.584(14) 1 d G U P A 1 
H72A H 0.474299 0.142435 0.912150 0.115 Uiso 0.584(14) 1 calc R U P A 1 
C73 C 0.3638(9) 0.1956(7) 0.9118(7) 0.136(6) Uani 0.584(14) 1 d G U P A 1 
H73A H 0.312958 0.170747 0.914098 0.163 Uiso 0.584(14) 1 calc R U P A 1 
C74 C 0.3424(8) 0.2489(8) 0.9095(7) 0.125(6) Uani 0.584(14) 1 d G U P A 1 
H74A H 0.276908 0.260345 0.910296 0.150 Uiso 0.584(14) 1 calc R U P A 1 
C75 C 0.4168(11) 0.2853(5) 0.9061(7) 0.126(6) Uani 0.584(14) 1 d G U P A 1 
H75A H 0.402198 0.321631 0.904546 0.151 Uiso 0.584(14) 1 calc R U P A 1 
C76 C 0.5127(10) 0.2684(4) 0.9049(6) 0.098(5) Uani 0.584(14) 1 d G U P A 1 
H76A H 0.563540 0.293320 0.902599 0.117 Uiso 0.584(14) 1 calc R U P A 1 
C70' C 0.6100(14) 0.2330(9) 0.8965(11) 0.093(7) Uiso 0.416(14) 1 d D . P A 2 
H70D H 0.622902 0.270769 0.895861 0.139 Uiso 0.416(14) 1 calc R U P A 2 
H70E H 0.651667 0.216733 0.931117 0.139 Uiso 0.416(14) 1 calc R U P A 2 
H70F H 0.624118 0.217541 0.855921 0.139 Uiso 0.416(14) 1 calc R U P A 2 
C71' C 0.5116(10) 0.2244(8) 0.9061(13) 0.097(6) Uiso 0.416(14) 1 d DG U P A 2 
C72' C 0.4733(13) 0.1742(7) 0.9091(14) 0.106(7) Uiso 0.416(14) 1 d G U P A 2 
H72B H 0.514883 0.144612 0.907620 0.128 Uiso 0.416(14) 1 calc R U P A 2 
C73' C 0.3742(14) 0.1673(6) 0.9143(11) 0.108(7) Uiso 0.416(14) 1 d G U P A 2 
H73B H 0.348049 0.132939 0.916315 0.130 Uiso 0.416(14) 1 calc R U P A 2 
C74' C 0.3134(10) 0.2106(8) 0.9165(11) 0.109(7) Uiso 0.416(14) 1 d G U P A 2 
H74B H 0.245661 0.205840 0.919989 0.131 Uiso 0.416(14) 1 calc R U P A 2 
C75' C 0.3517(13) 0.2608(7) 0.9135(13) 0.122(8) Uiso 0.416(14) 1 d G U P A 2 
H75B H 0.310107 0.290415 0.914967 0.146 Uiso 0.416(14) 1 calc R U P A 2 
C76' C 0.4508(14) 0.2678(6) 0.9083(13) 0.097(6) Uiso 0.416(14) 1 d G U P A 2 
H76B H 0.476941 0.302089 0.906273 0.117 Uiso 0.416(14) 1 calc R U P A 2 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Pt1 Mg1 2.5605(15) . ? 
Pt1 Mg2 2.7124(15) . ? 
Mg1 N3 2.013(4) . ? 
Mg1 N1 2.026(4) . ? 
Mg2 N33 2.055(4) . ? 
Mg2 N31 2.070(4) . ? 
Mg2 N61 2.232(4) . ? 
Mg2 C31 2.834(5) . ? 
Mg2 C33 2.838(4) . ? 
N1 C1 1.336(6) . ? 
N1 C6 1.450(6) . ? 
C1 C2 1.405(7) . ? 
C1 C4 1.524(7) . ? 
C2 C3 1.392(7) . ? 
C3 N3 1.333(6) . ? 
C3 C5 1.514(7) . ? 
N3 C18 1.454(6) . ? 
C6 C7 1.393(7) . ? 
C6 C11 1.404(7) . ? 
C7 C8 1.383(7) . ? 
C7 C12 1.531(7) . ? 
C8 C9 1.376(8) . ? 
C9 C10 1.385(8) . ? 
C10 C11 1.390(8) . ? 
C11 C15 1.523(7) . ? 
C12 C13 1.512(9) . ? 
C12 C14 1.530(8) . ? 
C15 C17 1.502(8) . ? 
C15 C16 1.517(8) . ? 
C18 C23 1.409(7) . ? 
C18 C19 1.416(7) . ? 
C19 C20 1.388(8) . ? 
C19 C24 1.506(8) . ? 
C20 C21 1.368(9) . ? 
C21 C22 1.382(8) . ? 
C22 C23 1.381(7) . ? 
C23 C27 1.515(7) . ? 
C24 C26 1.512(9) . ? 
C24 C25 1.514(9) . ? 
C27 C28 1.519(9) . ? 
C27 C29 1.524(8) . ? 
C31 N31 1.315(6) . ? 
C31 C32 1.396(6) . ? 
C31 C34 1.521(6) . ? 
N31 C36 1.441(5) . ? 
C32 C33 1.394(7) . ? 
C33 N33 1.336(6) . ? 
C33 C35 1.530(6) . ? 
N33 C48 1.432(6) . ? 
C36 C41 1.408(7) . ? 
C36 C37 1.412(7) . ? 
C37 C38 1.392(7) . ? 
C37 C42 1.515(7) . ? 
C38 C39 1.364(8) . ? 
C39 C40 1.375(8) . ? 
C40 C41 1.398(7) . ? 
C41 C45 1.531(7) . ? 
C42 C44 1.510(8) . ? 
C42 C43 1.531(7) . ? 
C45 C47 1.519(8) . ? 
C45 C46 1.538(9) . ? 
C48 C49 1.405(7) . ? 
C48 C53 1.416(7) . ? 
C49 C50 1.399(7) . ? 
C49 C54 1.509(7) . ? 
C50 C51 1.386(8) . ? 
C51 C52 1.385(8) . ? 
C52 C53 1.402(7) . ? 
C53 C57 1.513(7) . ? 
C54 C56 1.518(7) . ? 
C54 C55 1.542(7) . ? 
C57 C59 1.515(8) . ? 
C57 C58 1.542(7) . ? 
N61 C63 1.468(7) . ? 
N61 C62 1.473(6) . ? 
N61 C64 1.473(6) . ? 
C62 C62 1.548(8) 3_656 ? 
C70 C71 1.395(14) . ? 
C71 C72 1.3900 . ? 
C71 C76 1.3900 . ? 
C72 C73 1.3900 . ? 
C73 C74 1.3900 . ? 
C74 C75 1.3900 . ? 
C75 C76 1.3900 . ? 
C70' C71' 1.405(17) . ? 
C71' C72' 1.3900 . ? 
C71' C76' 1.3900 . ? 
C72' C73' 1.3900 . ? 
C73' C74' 1.3900 . ? 
C74' C75' 1.3900 . ? 
C75' C76' 1.3900 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Mg1 Pt1 Mg2 174.26(5) . . ? 
N3 Mg1 N1 94.70(17) . . ? 
N3 Mg1 Pt1 134.72(13) . . ? 
N1 Mg1 Pt1 130.11(14) . . ? 
N33 Mg2 N31 92.52(15) . . ? 
N33 Mg2 N61 107.57(16) . . ? 
N31 Mg2 N61 108.42(15) . . ? 
N33 Mg2 Pt1 114.85(12) . . ? 
N31 Mg2 Pt1 119.09(12) . . ? 
N61 Mg2 Pt1 112.39(11) . . ? 
N33 Mg2 C31 75.25(14) . . ? 
N31 Mg2 C31 25.53(14) . . ? 
N61 Mg2 C31 131.28(15) . . ? 
Pt1 Mg2 C31 109.38(11) . . ? 
N33 Mg2 C33 25.89(14) . . ? 
N31 Mg2 C33 75.21(14) . . ? 
N61 Mg2 C33 131.05(15) . . ? 
Pt1 Mg2 C33 106.54(11) . . ? 
C31 Mg2 C33 53.12(14) . . ? 
C1 N1 C6 117.6(4) . . ? 
C1 N1 Mg1 122.8(3) . . ? 
C6 N1 Mg1 119.6(3) . . ? 
N1 C1 C2 124.4(4) . . ? 
N1 C1 C4 119.0(5) . . ? 
C2 C1 C4 116.5(5) . . ? 
C3 C2 C1 130.1(5) . . ? 
N3 C3 C2 124.2(5) . . ? 
N3 C3 C5 119.8(5) . . ? 
C2 C3 C5 116.0(5) . . ? 
C3 N3 C18 117.6(4) . . ? 
C3 N3 Mg1 123.6(3) . . ? 
C18 N3 Mg1 118.8(3) . . ? 
C7 C6 C11 121.1(5) . . ? 
C7 C6 N1 119.7(4) . . ? 
C11 C6 N1 119.1(4) . . ? 
C8 C7 C6 118.4(5) . . ? 
C8 C7 C12 119.5(5) . . ? 
C6 C7 C12 122.1(5) . . ? 
C9 C8 C7 122.1(5) . . ? 
C8 C9 C10 118.5(5) . . ? 
C9 C10 C11 122.0(5) . . ? 
C10 C11 C6 117.7(5) . . ? 
C10 C11 C15 119.5(5) . . ? 
C6 C11 C15 122.8(5) . . ? 
C13 C12 C14 110.6(5) . . ? 
C13 C12 C7 109.7(5) . . ? 
C14 C12 C7 113.1(5) . . ? 
C17 C15 C16 109.8(6) . . ? 
C17 C15 C11 111.2(5) . . ? 
C16 C15 C11 112.0(5) . . ? 
C23 C18 C19 120.9(4) . . ? 
C23 C18 N3 120.3(4) . . ? 
C19 C18 N3 118.6(4) . . ? 
C20 C19 C18 117.5(5) . . ? 
C20 C19 C24 120.4(5) . . ? 
C18 C19 C24 122.1(5) . . ? 
C21 C20 C19 122.0(6) . . ? 
C20 C21 C22 119.9(5) . . ? 
C23 C22 C21 121.2(6) . . ? 
C22 C23 C18 118.4(5) . . ? 
C22 C23 C27 119.3(5) . . ? 
C18 C23 C27 122.3(4) . . ? 
C19 C24 C26 110.6(5) . . ? 
C19 C24 C25 113.2(6) . . ? 
C26 C24 C25 109.3(6) . . ? 
C23 C27 C28 111.7(5) . . ? 
C23 C27 C29 112.2(5) . . ? 
C28 C27 C29 110.1(5) . . ? 
N31 C31 C32 124.3(4) . . ? 
N31 C31 C34 120.2(4) . . ? 
C32 C31 C34 115.6(4) . . ? 
N31 C31 Mg2 42.7(2) . . ? 
C32 C31 Mg2 84.6(3) . . ? 
C34 C31 Mg2 154.5(4) . . ? 
C31 N31 C36 121.2(4) . . ? 
C31 N31 Mg2 111.8(3) . . ? 
C36 N31 Mg2 124.9(3) . . ? 
C33 C32 C31 130.7(4) . . ? 
N33 C33 C32 123.3(4) . . ? 
N33 C33 C35 120.0(4) . . ? 
C32 C33 C35 116.7(4) . . ? 
N33 C33 Mg2 42.2(2) . . ? 
C32 C33 Mg2 84.5(3) . . ? 
C35 C33 Mg2 151.5(4) . . ? 
C33 N33 C48 120.6(3) . . ? 
C33 N33 Mg2 111.9(3) . . ? 
C48 N33 Mg2 126.0(3) . . ? 
C41 C36 C37 120.2(4) . . ? 
C41 C36 N31 120.6(4) . . ? 
C37 C36 N31 119.1(4) . . ? 
C38 C37 C36 117.9(5) . . ? 
C38 C37 C42 120.1(5) . . ? 
C36 C37 C42 121.9(4) . . ? 
C39 C38 C37 122.1(5) . . ? 
C38 C39 C40 120.2(5) . . ? 
C39 C40 C41 120.5(5) . . ? 
C40 C41 C36 118.9(5) . . ? 
C40 C41 C45 118.9(5) . . ? 
C36 C41 C45 122.2(4) . . ? 
C44 C42 C37 112.2(4) . . ? 
C44 C42 C43 108.2(5) . . ? 
C37 C42 C43 113.4(4) . . ? 
C47 C45 C41 112.0(5) . . ? 
C47 C45 C46 110.0(5) . . ? 
C41 C45 C46 110.8(5) . . ? 
C49 C48 C53 120.6(4) . . ? 
C49 C48 N33 121.4(4) . . ? 
C53 C48 N33 117.8(4) . . ? 
C50 C49 C48 118.9(5) . . ? 
C50 C49 C54 118.8(5) . . ? 
C48 C49 C54 122.2(4) . . ? 
C51 C50 C49 121.1(5) . . ? 
C52 C51 C50 119.7(5) . . ? 
C51 C52 C53 121.4(5) . . ? 
C52 C53 C48 118.3(5) . . ? 
C52 C53 C57 119.6(5) . . ? 
C48 C53 C57 122.1(4) . . ? 
C49 C54 C56 113.3(4) . . ? 
C49 C54 C55 110.7(4) . . ? 
C56 C54 C55 108.4(5) . . ? 
C53 C57 C59 111.5(4) . . ? 
C53 C57 C58 113.6(5) . . ? 
C59 C57 C58 109.4(5) . . ? 
C63 N61 C62 111.1(4) . . ? 
C63 N61 C64 109.4(5) . . ? 
C62 N61 C64 112.1(4) . . ? 
C63 N61 Mg2 108.0(3) . . ? 
C62 N61 Mg2 107.9(3) . . ? 
C64 N61 Mg2 108.2(3) . . ? 
N61 C62 C62 115.5(5) . 3_656 ? 
C72 C71 C76 120.0 . . ? 
C72 C71 C70 116.4(14) . . ? 
C76 C71 C70 123.5(13) . . ? 
C71 C72 C73 120.0 . . ? 
C74 C73 C72 120.0 . . ? 
C73 C74 C75 120.0 . . ? 
C74 C75 C76 120.0 . . ? 
C75 C76 C71 120.0 . . ? 
C72' C71' C76' 120.0 . . ? 
C72' C71' C70' 121.7(17) . . ? 
C76' C71' C70' 118.2(17) . . ? 
C73' C72' C71' 120.0 . . ? 
C74' C73' C72' 120.0 . . ? 
C73' C74' C75' 120.0 . . ? 
C76' C75' C74' 120.0 . . ? 
C75' C76' C71' 120.0 . . ? 
  
_refine_diff_density_max    0.710 
_refine_diff_density_min   -0.969 
_refine_diff_density_rms    0.082 
  
  
  
  
#===END

 
data_5b
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C58 H86 N4 Pt Zn2, 2(C6 H14)'
_chemical_formula_sum 
 'C70 H114 N4 Pt Zn2' 
_chemical_formula_weight          1337.48 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Pt'  'Pt'  -4.5932   6.9264 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zn'  'Zn'  -1.5491   0.6778 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            12 
_space_group_name_H-M_alt         'I 2/m' 
_space_group_name_Hall            '-I 2y' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, y, -z' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z' 
 '-x+1/2, -y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, z+1/2' 
  
_cell_length_a                    13.8262(3) 
_cell_length_b                    19.0434(3) 
_cell_length_c                    14.1627(3) 
_cell_angle_alpha                 90 
_cell_angle_beta                  108.739(3) 
_cell_angle_gamma                 90 
_cell_volume                      3531.34(14) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     3525 
_cell_measurement_theta_min       3.8770 
_cell_measurement_theta_max       72.9570 
  
_exptl_crystal_description        blocks 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.258 
_exptl_crystal_F_000              1400 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.162 
_exptl_crystal_size_mid           0.150 
_exptl_crystal_size_min           0.095 
_exptl_absorpt_coefficient_mu     4.703 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.562 
_exptl_absorpt_correction_T_max   0.703 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  10.4115 
_diffrn_reflns_number             5618 
_diffrn_reflns_av_unetI/netI      0.0393 
_diffrn_reflns_av_R_equivalents   0.0270 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          3.887 
_diffrn_reflns_theta_max          73.577 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.944 
_diffrn_measured_fraction_theta_full  0.982 
_diffrn_reflns_Laue_measured_fraction_max    0.944 
_diffrn_reflns_Laue_measured_fraction_full   0.982 
_diffrn_reflns_point_group_measured_fraction_max   0.944 
_diffrn_reflns_point_group_measured_fraction_full  0.982 
_reflns_number_total              3476 
_reflns_number_gt                 3288 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0429P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          3476 
_refine_ls_number_parameters      217 
_refine_ls_number_restraints      16 
_refine_ls_R_factor_all           0.0311 
_refine_ls_R_factor_gt            0.0285 
_refine_ls_wR_factor_ref          0.0750 
_refine_ls_wR_factor_gt           0.0724 
_refine_ls_goodness_of_fit_ref    1.051 
_refine_ls_restrained_S_all       1.050 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Pt1 Pt 0.000000 0.500000 0.500000 0.03147(9) Uani 1 4 d S T P . . 
Zn1 Zn 0.14193(3) 0.500000 0.43214(3) 0.02781(12) Uani 1 2 d S T P . . 
H1A H 0.106(3) 0.500000 0.551(3) 0.027(10) Uiso 1 2 d S . P . . 
H1B H -0.002(4) 0.500000 0.387(4) 0.033(11) Uiso 1 2 d S . P . . 
N1 N 0.21880(17) 0.57827(11) 0.40462(16) 0.0282(4) Uani 1 1 d . . . . . 
C1 C 0.3098(2) 0.56701(14) 0.39485(19) 0.0311(5) Uani 1 1 d . . . . . 
C2 C 0.3528(3) 0.500000 0.3960(3) 0.0319(7) Uani 1 2 d S T P . . 
H2A H 0.422066 0.499999 0.397869 0.038 Uiso 1 2 calc R U P . . 
C3 C 0.3709(2) 0.62834(16) 0.3783(3) 0.0440(7) Uani 1 1 d . . . . . 
H3A H 0.341407 0.645213 0.309627 0.066 Uiso 1 1 calc R U . . . 
H3B H 0.441698 0.613580 0.389686 0.066 Uiso 1 1 calc R U . . . 
H3C H 0.369614 0.666179 0.424744 0.066 Uiso 1 1 calc R U . . . 
C4 C 0.1743(2) 0.64772(13) 0.3918(2) 0.0310(5) Uani 1 1 d . . . . . 
C5 C 0.1234(2) 0.67214(15) 0.2955(2) 0.0365(6) Uani 1 1 d . . . . . 
C6 C 0.0768(2) 0.73799(16) 0.2848(3) 0.0461(7) Uani 1 1 d . . . . . 
H6A H 0.041695 0.755238 0.219863 0.055 Uiso 1 1 calc R U . . . 
C7 C 0.0806(3) 0.77858(16) 0.3667(3) 0.0519(8) Uani 1 1 d . . . . . 
H7A H 0.049715 0.823727 0.357961 0.062 Uiso 1 1 calc R U . . . 
C8 C 0.1293(3) 0.75325(17) 0.4609(3) 0.0477(7) Uani 1 1 d . . . . . 
H8A H 0.131176 0.781190 0.517055 0.057 Uiso 1 1 calc R U . . . 
C9 C 0.1761(2) 0.68760(15) 0.4760(2) 0.0368(6) Uani 1 1 d . . . . . 
C10 C 0.1115(3) 0.62809(17) 0.2030(2) 0.0454(7) Uani 1 1 d . . . . . 
H10A H 0.159955 0.587632 0.222452 0.055 Uiso 1 1 calc R U . . . 
C11 C 0.0026(4) 0.5986(2) 0.1639(3) 0.0659(11) Uani 1 1 d . . . . . 
H11A H -0.011665 0.571276 0.216522 0.099 Uiso 1 1 calc R U . . . 
H11B H -0.003878 0.568242 0.106271 0.099 Uiso 1 1 calc R U . . . 
H11C H -0.046244 0.637432 0.143764 0.099 Uiso 1 1 calc R U . . . 
C12 C 0.1358(3) 0.6691(2) 0.1202(3) 0.0607(10) Uani 1 1 d . . . . . 
H12A H 0.084310 0.705761 0.094644 0.091 Uiso 1 1 calc R U . . . 
H12B H 0.135309 0.636988 0.065983 0.091 Uiso 1 1 calc R U . . . 
H12C H 0.203453 0.690752 0.147132 0.091 Uiso 1 1 calc R U . . . 
C13 C 0.2283(3) 0.66128(17) 0.5820(2) 0.0447(7) Uani 1 1 d . . . . . 
H13A H 0.245500 0.610624 0.577807 0.054 Uiso 1 1 calc R U . . . 
C14 C 0.3278(3) 0.7007(3) 0.6297(3) 0.0688(11) Uani 1 1 d . . . . . 
H14A H 0.372734 0.694471 0.589132 0.103 Uiso 1 1 calc R U . . . 
H14B H 0.361388 0.682290 0.696883 0.103 Uiso 1 1 calc R U . . . 
H14C H 0.313241 0.750789 0.633786 0.103 Uiso 1 1 calc R U . . . 
C15 C 0.1581(3) 0.6662(2) 0.6455(3) 0.0616(9) Uani 1 1 d . . . . . 
H15A H 0.142526 0.715658 0.653535 0.092 Uiso 1 1 calc R U . . . 
H15B H 0.192033 0.645495 0.711164 0.092 Uiso 1 1 calc R U . . . 
H15C H 0.094571 0.640778 0.612705 0.092 Uiso 1 1 calc R U . . . 
C21 C 0.0844(7) 1.005(2) 0.7890(8) 0.102(5) Uani 0.5 1 d D . P A -1 
H21A H 0.094133 0.973277 0.845535 0.153 Uiso 0.5 1 calc R U P A -1 
H21B H 0.106990 1.052500 0.813799 0.153 Uiso 0.5 1 calc R U P A -1 
H21C H 0.011990 1.006477 0.749003 0.153 Uiso 0.5 1 calc R U P A -1 
C22 C 0.1459(11) 0.9799(8) 0.7259(9) 0.121(7) Uani 0.5 1 d D . P A -1 
H22A H 0.218499 0.977540 0.767870 0.145 Uiso 0.5 1 calc R U P A -1 
H22B H 0.123724 0.931626 0.703227 0.145 Uiso 0.5 1 calc R U P A -1 
C23 C 0.1385(9) 1.0231(7) 0.6381(7) 0.100(5) Uani 0.5 1 d D . P A -1 
H23A H 0.164152 1.070744 0.660892 0.120 Uiso 0.5 1 calc R U P A -1 
H23B H 0.065570 1.027551 0.597820 0.120 Uiso 0.5 1 calc R U P A -1 
C24 C 0.1959(10) 0.9956(15) 0.5725(7) 0.126(6) Uani 0.5 1 d D . P A -1 
H24A H 0.269624 0.995515 0.611149 0.151 Uiso 0.5 1 calc R U P A -1 
H24B H 0.175203 0.946203 0.555462 0.151 Uiso 0.5 1 calc R U P A -1 
C25 C 0.1817(10) 1.0343(7) 0.4796(8) 0.102(4) Uani 0.5 1 d D . P A -1 
H25A H 0.216106 1.080401 0.496049 0.122 Uiso 0.5 1 calc R U P A -1 
H25B H 0.107874 1.043251 0.447537 0.122 Uiso 0.5 1 calc R U P A -1 
C26 C 0.2216(11) 0.998(2) 0.4062(8) 0.130(5) Uani 0.5 1 d D . P A -1 
H26A H 0.209113 1.027279 0.346626 0.195 Uiso 0.5 1 calc R U P A -1 
H26B H 0.295173 0.990026 0.436298 0.195 Uiso 0.5 1 calc R U P A -1 
H26C H 0.186734 0.952805 0.387693 0.195 Uiso 0.5 1 calc R U P A -1 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Pt1 Zn1 2.4466(4) 5_566 ? 
Pt1 Zn1 2.4466(4) . ? 
Zn1 N1 1.941(2) 6_565 ? 
Zn1 N1 1.941(2) . ? 
N1 C1 1.326(4) . ? 
N1 C4 1.445(3) . ? 
C1 C2 1.406(3) . ? 
C1 C3 1.504(4) . ? 
C4 C5 1.399(4) . ? 
C4 C9 1.407(4) . ? 
C5 C6 1.396(4) . ? 
C5 C10 1.519(4) . ? 
C6 C7 1.380(6) . ? 
C7 C8 1.375(6) . ? 
C8 C9 1.392(4) . ? 
C9 C13 1.527(5) . ? 
C10 C12 1.533(5) . ? 
C10 C11 1.534(5) . ? 
C13 C14 1.521(5) . ? 
C13 C15 1.523(5) . ? 
C21 C22 1.497(15) . ? 
C22 C23 1.466(13) . ? 
C23 C24 1.497(15) . ? 
C24 C25 1.466(16) . ? 
C25 C26 1.492(16) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Zn1 Pt1 Zn1 180.0 5_566 . ? 
N1 Zn1 N1 100.29(13) 6_565 . ? 
N1 Zn1 Pt1 129.70(7) 6_565 . ? 
N1 Zn1 Pt1 129.70(7) . . ? 
C1 N1 C4 121.0(2) . . ? 
C1 N1 Zn1 119.71(18) . . ? 
C4 N1 Zn1 119.28(17) . . ? 
N1 C1 C2 123.9(2) . . ? 
N1 C1 C3 119.4(2) . . ? 
C2 C1 C3 116.7(3) . . ? 
C1 C2 C1 130.4(3) 6_565 . ? 
C5 C4 C9 120.9(3) . . ? 
C5 C4 N1 119.1(2) . . ? 
C9 C4 N1 119.8(2) . . ? 
C6 C5 C4 118.3(3) . . ? 
C6 C5 C10 119.0(3) . . ? 
C4 C5 C10 122.6(3) . . ? 
C7 C6 C5 121.4(3) . . ? 
C8 C7 C6 119.6(3) . . ? 
C7 C8 C9 121.5(3) . . ? 
C8 C9 C4 118.3(3) . . ? 
C8 C9 C13 119.7(3) . . ? 
C4 C9 C13 122.0(3) . . ? 
C5 C10 C12 112.9(3) . . ? 
C5 C10 C11 109.6(3) . . ? 
C12 C10 C11 110.0(3) . . ? 
C14 C13 C15 111.3(3) . . ? 
C14 C13 C9 110.4(3) . . ? 
C15 C13 C9 111.8(3) . . ? 
C23 C22 C21 115.3(16) . . ? 
C22 C23 C24 115.1(14) . . ? 
C25 C24 C23 115.9(19) . . ? 
C24 C25 C26 114.8(18) . . ? 
  
_refine_diff_density_max    0.882 
_refine_diff_density_min   -0.847 
_refine_diff_density_rms    0.076 
  
  
  
#===END

 
data_6b
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C87 H126 Mg3 N6 Pt, C7 H8, C6 H14'
_chemical_formula_sum 
 'C100 H148 Mg3 N6 Pt' 
_chemical_formula_weight          1702.26 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mg'  'Mg'   0.1719   0.1771 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Pt'  'Pt'  -4.5932   6.9264 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            14 
_space_group_name_H-M_alt         'P 21/c' 
_space_group_name_Hall            '-P 2ybc' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
  
_cell_length_a                    16.2798(5) 
_cell_length_b                    13.0600(5) 
_cell_length_c                    45.8501(10) 
_cell_angle_alpha                 90 
_cell_angle_beta                  93.226(2) 
_cell_angle_gamma                 90 
_cell_volume                      9732.9(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9093 
_cell_measurement_theta_min       3.4910 
_cell_measurement_theta_max       73.2690 
  
_exptl_crystal_description        needles 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.162 
_exptl_crystal_F_000              3616 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.350 
_exptl_crystal_size_mid           0.054 
_exptl_crystal_size_min           0.041 
_exptl_absorpt_coefficient_mu     3.220 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.592 
_exptl_absorpt_correction_T_max   0.890 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  10.4115 
_diffrn_reflns_number             29688 
_diffrn_reflns_av_unetI/netI      0.0695 
_diffrn_reflns_av_R_equivalents   0.0424 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -55 
_diffrn_reflns_limit_l_max        55 
_diffrn_reflns_theta_min          3.245 
_diffrn_reflns_theta_max          73.505 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.950 
_diffrn_measured_fraction_theta_full  0.987 
_diffrn_reflns_Laue_measured_fraction_max    0.950 
_diffrn_reflns_Laue_measured_fraction_full   0.987 
_diffrn_reflns_point_group_measured_fraction_max   0.950 
_diffrn_reflns_point_group_measured_fraction_full  0.987 
_reflns_number_total              18623 
_reflns_number_gt                 14088 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0266P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          18623 
_refine_ls_number_parameters      951 
_refine_ls_number_restraints      72 
_refine_ls_R_factor_all           0.0563 
_refine_ls_R_factor_gt            0.0376 
_refine_ls_wR_factor_ref          0.0897 
_refine_ls_wR_factor_gt           0.0806 
_refine_ls_goodness_of_fit_ref    0.982 
_refine_ls_restrained_S_all       0.982 
_refine_ls_shift/su_max           0.004 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Pt1 Pt 0.28326(2) 0.22210(2) 0.36246(2) 0.02436(4) Uani 1 1 d . . . . . 
Mg1 Mg 0.32406(7) 0.21657(10) 0.30949(2) 0.0262(2) Uani 1 1 d . . . . . 
Mg2 Mg 0.13195(7) 0.19742(9) 0.37381(3) 0.0280(3) Uani 1 1 d . . . . . 
Mg3 Mg 0.39513(7) 0.28126(9) 0.40075(2) 0.0247(2) Uani 1 1 d . . . . . 
H1 H 0.219(2) 0.192(3) 0.3361(9) 0.044(12) Uiso 1 1 d . . . . . 
H2 H 0.252(3) 0.236(4) 0.3980(11) 0.070(16) Uiso 1 1 d . . . . . 
H3 H 0.389(3) 0.234(3) 0.3539(10) 0.055(14) Uiso 1 1 d . . . . . 
N1 N 0.27812(18) 0.2876(2) 0.27224(6) 0.0306(6) Uani 1 1 d . . . . . 
C1 C 0.3262(2) 0.3084(3) 0.25048(8) 0.0358(9) Uani 1 1 d . . . . . 
C2 C 0.4041(2) 0.2638(3) 0.24773(8) 0.0371(9) Uani 1 1 d . . . . . 
H2A H 0.435615 0.293232 0.233069 0.045 Uiso 1 1 calc R U . . . 
C3 C 0.4423(2) 0.1829(3) 0.26325(8) 0.0321(8) Uani 1 1 d . . . . . 
N3 N 0.41826(18) 0.1478(2) 0.28875(6) 0.0295(6) Uani 1 1 d . . . . . 
C4 C 0.2968(3) 0.3792(4) 0.22610(10) 0.0657(16) Uani 1 1 d . . . . . 
H4A H 0.290267 0.448486 0.233871 0.099 Uiso 1 1 calc R U . . . 
H4B H 0.243769 0.354924 0.217570 0.099 Uiso 1 1 calc R U . . . 
H4C H 0.337131 0.380307 0.211036 0.099 Uiso 1 1 calc R U . . . 
C5 C 0.5131(3) 0.1314(4) 0.24871(10) 0.0479(11) Uani 1 1 d . . . . . 
H5A H 0.563189 0.136475 0.261512 0.072 Uiso 1 1 calc R U . . . 
H5B H 0.521920 0.165446 0.230091 0.072 Uiso 1 1 calc R U . . . 
H5C H 0.499810 0.059141 0.245139 0.072 Uiso 1 1 calc R U . . . 
C6 C 0.1924(2) 0.3120(3) 0.26859(8) 0.0376(9) Uani 1 1 d . . . . . 
C7 C 0.1394(3) 0.2393(4) 0.25517(11) 0.0575(13) Uani 1 1 d D . . . . 
C8 C 0.0554(3) 0.2582(5) 0.25254(14) 0.0737(18) Uani 1 1 d . . . . . 
H8A H 0.019507 0.209460 0.243161 0.088 Uiso 1 1 calc R U . . . 
C9 C 0.0238(3) 0.3472(5) 0.26346(14) 0.079(2) Uani 1 1 d . . . . . 
H9A H -0.033914 0.358530 0.262228 0.094 Uiso 1 1 calc R U . . . 
C10 C 0.0758(3) 0.4200(5) 0.27620(12) 0.0698(17) Uani 1 1 d . . . . . 
H10A H 0.053306 0.481405 0.283461 0.084 Uiso 1 1 calc R U . . . 
C11 C 0.1612(3) 0.4051(4) 0.27864(10) 0.0497(12) Uani 1 1 d . . . . . 
C12 C 0.1748(8) 0.1475(8) 0.2390(3) 0.063(4) Uani 0.503(15) 1 d D U P A 1 
H12A H 0.232204 0.138874 0.247553 0.075 Uiso 0.503(15) 1 calc R U P A 1 
C13 C 0.1309(9) 0.0476(9) 0.2455(4) 0.088(4) Uani 0.503(15) 1 d D U P A 1 
H13A H 0.125454 0.041358 0.266569 0.132 Uiso 0.503(15) 1 calc R U P A 1 
H13B H 0.076196 0.047475 0.235414 0.132 Uiso 0.503(15) 1 calc R U P A 1 
H13C H 0.162969 -0.010204 0.238584 0.132 Uiso 0.503(15) 1 calc R U P A 1 
C14 C 0.1829(12) 0.1563(13) 0.2058(3) 0.105(4) Uani 0.503(15) 1 d D U P A 1 
H14A H 0.211074 0.220370 0.201478 0.158 Uiso 0.503(15) 1 calc R U P A 1 
H14B H 0.214852 0.098241 0.199045 0.158 Uiso 0.503(15) 1 calc R U P A 1 
H14C H 0.128078 0.155920 0.195874 0.158 Uiso 0.503(15) 1 calc R U P A 1 
C12' C 0.1681(13) 0.1327(10) 0.2463(3) 0.072(5) Uiso 0.497(15) 1 d D U P A 2 
H12B H 0.229384 0.128374 0.249135 0.087 Uiso 0.497(15) 1 calc R U P A 2 
C13' C 0.1289(9) 0.0481(11) 0.2639(4) 0.085(4) Uiso 0.497(15) 1 d D U P A 2 
H13D H 0.145472 0.056197 0.284622 0.128 Uiso 0.497(15) 1 calc R U P A 2 
H13E H 0.068869 0.052587 0.261188 0.128 Uiso 0.497(15) 1 calc R U P A 2 
H13F H 0.147234 -0.018867 0.257076 0.128 Uiso 0.497(15) 1 calc R U P A 2 
C14' C 0.1430(12) 0.1211(14) 0.2140(3) 0.106(5) Uiso 0.497(15) 1 d D U P A 2 
H14D H 0.168443 0.175663 0.202942 0.159 Uiso 0.497(15) 1 calc R U P A 2 
H14E H 0.161367 0.054374 0.207088 0.159 Uiso 0.497(15) 1 calc R U P A 2 
H14F H 0.083001 0.125827 0.211200 0.159 Uiso 0.497(15) 1 calc R U P A 2 
C15 C 0.2168(4) 0.4870(4) 0.29189(11) 0.0625(15) Uani 1 1 d . . . . . 
H15A H 0.274773 0.464421 0.289504 0.075 Uiso 1 1 calc R U . . . 
C16 C 0.2058(5) 0.5909(5) 0.27633(15) 0.097(2) Uani 1 1 d . . . . . 
H16A H 0.245281 0.640276 0.285101 0.145 Uiso 1 1 calc R U . . . 
H16B H 0.149731 0.615925 0.278420 0.145 Uiso 1 1 calc R U . . . 
H16C H 0.215532 0.582704 0.255557 0.145 Uiso 1 1 calc R U . . . 
C17 C 0.2064(5) 0.4987(5) 0.32446(13) 0.103(3) Uani 1 1 d . . . . . 
H17A H 0.216619 0.432726 0.334189 0.155 Uiso 1 1 calc R U . . . 
H17B H 0.150265 0.521385 0.327650 0.155 Uiso 1 1 calc R U . . . 
H17C H 0.245717 0.549530 0.332552 0.155 Uiso 1 1 calc R U . . . 
C18 C 0.4586(2) 0.0590(3) 0.30131(8) 0.0321(8) Uani 1 1 d . . . . . 
C19 C 0.5324(2) 0.0673(3) 0.31880(9) 0.0353(9) Uani 1 1 d . . . . . 
C20 C 0.5684(3) -0.0216(3) 0.33027(9) 0.0443(10) Uani 1 1 d . . . . . 
H20A H 0.619102 -0.016937 0.341504 0.053 Uiso 1 1 calc R U . . . 
C21 C 0.5325(3) -0.1165(3) 0.32578(9) 0.0456(11) Uani 1 1 d . . . . . 
H21A H 0.558398 -0.176340 0.333712 0.055 Uiso 1 1 calc R U . . . 
C22 C 0.4588(3) -0.1233(3) 0.30967(9) 0.0440(11) Uani 1 1 d . . . . . 
H22A H 0.433370 -0.188384 0.307050 0.053 Uiso 1 1 calc R U . . . 
C23 C 0.4203(3) -0.0369(3) 0.29704(8) 0.0349(9) Uani 1 1 d D . . . . 
C24 C 0.5734(3) 0.1694(3) 0.32573(10) 0.0465(10) Uani 1 1 d . . . . . 
H24A H 0.536365 0.224594 0.317481 0.056 Uiso 1 1 calc R U . . . 
C25 C 0.6567(3) 0.1797(5) 0.31171(13) 0.0703(16) Uani 1 1 d . . . . . 
H25A H 0.680754 0.246767 0.316561 0.105 Uiso 1 1 calc R U . . . 
H25B H 0.648459 0.173236 0.290450 0.105 Uiso 1 1 calc R U . . . 
H25C H 0.693939 0.125617 0.319186 0.105 Uiso 1 1 calc R U . . . 
C26 C 0.5854(3) 0.1870(4) 0.35876(11) 0.0567(13) Uani 1 1 d . . . . . 
H26A H 0.532549 0.178786 0.367746 0.085 Uiso 1 1 calc R U . . . 
H26B H 0.606298 0.256422 0.362459 0.085 Uiso 1 1 calc R U . . . 
H26C H 0.624869 0.137055 0.367174 0.085 Uiso 1 1 calc R U . . . 
C27 C 0.3389(7) -0.0502(12) 0.2793(2) 0.048(5) Uani 0.543(15) 1 d D U P B 1 
H27A H 0.305131 0.012852 0.281771 0.057 Uiso 0.543(15) 1 calc R U P B 1 
C28 C 0.2908(8) -0.1416(11) 0.2901(3) 0.081(4) Uani 0.543(15) 1 d D U P B 1 
H28A H 0.238953 -0.148315 0.278365 0.121 Uiso 0.543(15) 1 calc R U P B 1 
H28B H 0.323489 -0.204045 0.288310 0.121 Uiso 0.543(15) 1 calc R U P B 1 
H28C H 0.279192 -0.131023 0.310642 0.121 Uiso 0.543(15) 1 calc R U P B 1 
C29 C 0.3552(7) -0.0607(12) 0.24695(19) 0.068(4) Uani 0.543(15) 1 d D U P B 1 
H29A H 0.386123 -0.001005 0.240682 0.102 Uiso 0.543(15) 1 calc R U P B 1 
H29B H 0.387319 -0.122993 0.243978 0.102 Uiso 0.543(15) 1 calc R U P B 1 
H29C H 0.302761 -0.064994 0.235449 0.102 Uiso 0.543(15) 1 calc R U P B 1 
C27' C 0.3411(8) -0.0509(16) 0.2778(3) 0.046(6) Uiso 0.457(15) 1 d D U P B 2 
H27B H 0.326350 0.017868 0.269530 0.056 Uiso 0.457(15) 1 calc R U P B 2 
C28' C 0.2706(8) -0.0834(13) 0.2963(3) 0.069(4) Uiso 0.457(15) 1 d D U P B 2 
H28D H 0.266819 -0.036121 0.312728 0.104 Uiso 0.457(15) 1 calc R U P B 2 
H28E H 0.218894 -0.082117 0.284239 0.104 Uiso 0.457(15) 1 calc R U P B 2 
H28F H 0.280688 -0.152935 0.303679 0.104 Uiso 0.457(15) 1 calc R U P B 2 
C29' C 0.3486(9) -0.1232(13) 0.2520(3) 0.068(4) Uiso 0.457(15) 1 d D U P B 2 
H29D H 0.394197 -0.101060 0.240445 0.101 Uiso 0.457(15) 1 calc R U P B 2 
H29E H 0.359056 -0.192893 0.259207 0.101 Uiso 0.457(15) 1 calc R U P B 2 
H29F H 0.297262 -0.122074 0.239766 0.101 Uiso 0.457(15) 1 calc R U P B 2 
N31 N 0.06471(18) 0.0663(2) 0.37931(7) 0.0290(6) Uani 1 1 d . . . . . 
C31 C 0.0256(2) 0.0580(3) 0.40380(9) 0.0345(9) Uani 1 1 d . . . . . 
C32 C 0.0084(2) 0.1427(3) 0.42170(9) 0.0367(9) Uani 1 1 d . . . . . 
H32A H -0.006570 0.126246 0.440871 0.044 Uiso 1 1 calc R U . . . 
C33 C 0.0104(2) 0.2477(3) 0.41512(8) 0.0335(9) Uani 1 1 d . . . . . 
N33 N 0.04463(17) 0.2864(2) 0.39204(7) 0.0292(6) Uani 1 1 d . . . . . 
C34 C -0.0042(3) -0.0454(3) 0.41374(10) 0.0487(11) Uani 1 1 d . . . . . 
H34A H -0.042223 -0.035974 0.429337 0.073 Uiso 1 1 calc R U . . . 
H34B H 0.043006 -0.086411 0.421092 0.073 Uiso 1 1 calc R U . . . 
H34C H -0.032491 -0.080841 0.397236 0.073 Uiso 1 1 calc R U . . . 
C35 C -0.0301(3) 0.3162(3) 0.43678(10) 0.0499(11) Uani 1 1 d . . . . . 
H35A H 0.009913 0.366614 0.444650 0.075 Uiso 1 1 calc R U . . . 
H35B H -0.049526 0.274558 0.452774 0.075 Uiso 1 1 calc R U . . . 
H35C H -0.076802 0.351851 0.426930 0.075 Uiso 1 1 calc R U . . . 
C36 C 0.0699(2) -0.0225(3) 0.36093(8) 0.0323(8) Uani 1 1 d . . . . . 
C37 C 0.0123(3) -0.0344(3) 0.33697(9) 0.0399(9) Uani 1 1 d D . . . . 
C38 C 0.0204(3) -0.1186(4) 0.31896(10) 0.0514(12) Uani 1 1 d . . . . . 
H38A H -0.017731 -0.127479 0.302706 0.062 Uiso 1 1 calc R U . . . 
C39 C 0.0815(3) -0.1893(3) 0.32383(10) 0.0516(12) Uani 1 1 d . . . . . 
H39A H 0.084889 -0.247054 0.311346 0.062 Uiso 1 1 calc R U . . . 
C40 C 0.1379(3) -0.1764(3) 0.34686(10) 0.0460(10) Uani 1 1 d . . . . . 
H40A H 0.181133 -0.224783 0.349731 0.055 Uiso 1 1 calc R U . . . 
C41 C 0.1339(3) -0.0941(3) 0.36629(9) 0.0374(9) Uani 1 1 d . . . . . 
C42 C -0.0588(4) 0.0408(6) 0.33168(17) 0.062(2) Uani 0.873(15) 1 d D U P C 1 
H42A H -0.040974 0.107309 0.340826 0.075 Uiso 0.873(15) 1 calc R U P C 1 
C43 C -0.0799(7) 0.0620(7) 0.29995(16) 0.093(3) Uani 0.873(15) 1 d D U P C 1 
H43A H -0.030239 0.083757 0.290503 0.139 Uiso 0.873(15) 1 calc R U P C 1 
H43B H -0.101720 -0.000362 0.290496 0.139 Uiso 0.873(15) 1 calc R U P C 1 
H43C H -0.121315 0.116354 0.298150 0.139 Uiso 0.873(15) 1 calc R U P C 1 
C44 C -0.1354(5) 0.0071(10) 0.3465(3) 0.146(6) Uani 0.873(15) 1 d D . P C 1 
H44A H -0.121364 -0.006627 0.367177 0.220 Uiso 0.873(15) 1 calc R U P C 1 
H44B H -0.176931 0.061370 0.344734 0.220 Uiso 0.873(15) 1 calc R U P C 1 
H44C H -0.157336 -0.055346 0.337080 0.220 Uiso 0.873(15) 1 calc R U P C 1 
C42' C -0.054(2) 0.045(3) 0.3303(10) 0.054(10) Uiso 0.127(15) 1 d D U P C 2 
H42B H -0.060852 0.092078 0.347304 0.065 Uiso 0.127(15) 1 calc R U P C 2 
C43' C -0.032(4) 0.104(4) 0.3036(12) 0.081(10) Uiso 0.127(15) 1 d D U P C 2 
H43D H 0.017349 0.144769 0.308130 0.122 Uiso 0.127(15) 1 calc R U P C 2 
H43E H -0.022269 0.056140 0.287750 0.122 Uiso 0.127(15) 1 calc R U P C 2 
H43F H -0.077846 0.149917 0.297437 0.122 Uiso 0.127(15) 1 calc R U P C 2 
C44' C -0.131(3) -0.018(4) 0.3238(13) 0.079(17) Uiso 0.127(15) 1 d D . P C 2 
H44D H -0.144341 -0.055371 0.341337 0.119 Uiso 0.127(15) 1 calc R U P C 2 
H44E H -0.176643 0.027645 0.317714 0.119 Uiso 0.127(15) 1 calc R U P C 2 
H44F H -0.121066 -0.066131 0.308027 0.119 Uiso 0.127(15) 1 calc R U P C 2 
C45 C 0.1962(3) -0.0848(3) 0.39166(10) 0.0426(10) Uani 1 1 d . . . . . 
H45A H 0.176361 -0.030409 0.404934 0.051 Uiso 1 1 calc R U . . . 
C46 C 0.2048(3) -0.1840(3) 0.40935(11) 0.0540(12) Uani 1 1 d . . . . . 
H46A H 0.240491 -0.172017 0.426943 0.081 Uiso 1 1 calc R U . . . 
H46B H 0.228976 -0.237224 0.397444 0.081 Uiso 1 1 calc R U . . . 
H46C H 0.150412 -0.206257 0.414974 0.081 Uiso 1 1 calc R U . . . 
C47 C 0.2801(3) -0.0513(3) 0.38179(12) 0.0535(12) Uani 1 1 d . . . . . 
H47A H 0.318343 -0.042808 0.398914 0.080 Uiso 1 1 calc R U . . . 
H47B H 0.274481 0.013903 0.371287 0.080 Uiso 1 1 calc R U . . . 
H47C H 0.301433 -0.103490 0.368851 0.080 Uiso 1 1 calc R U . . . 
C48 C 0.0274(2) 0.3920(3) 0.38437(9) 0.0355(9) Uani 1 1 d . . . . . 
C49 C 0.0810(2) 0.4703(3) 0.39391(10) 0.0404(10) Uani 1 1 d . . . . . 
C50 C 0.0655(3) 0.5692(3) 0.38421(11) 0.0511(12) Uani 1 1 d . . . . . 
H50A H 0.102745 0.622149 0.390183 0.061 Uiso 1 1 calc R U . . . 
C51 C -0.0024(3) 0.5933(4) 0.36615(12) 0.0586(13) Uani 1 1 d . . . . . 
H51A H -0.011959 0.661554 0.359663 0.070 Uiso 1 1 calc R U . . . 
C52 C -0.0563(3) 0.5153(4) 0.35771(13) 0.0592(14) Uani 1 1 d . . . . . 
H52A H -0.103904 0.531392 0.345628 0.071 Uiso 1 1 calc R U . . . 
C53 C -0.0430(3) 0.4137(3) 0.36641(11) 0.0451(10) Uani 1 1 d . . . . . 
C54 C 0.1543(2) 0.4501(3) 0.41503(9) 0.0393(9) Uani 1 1 d . . . . . 
H54A H 0.154823 0.375452 0.419945 0.047 Uiso 1 1 calc R U . . . 
C55 C 0.1463(3) 0.5110(4) 0.44364(10) 0.0561(13) Uani 1 1 d . . . . . 
H55A H 0.192810 0.494554 0.457350 0.084 Uiso 1 1 calc R U . . . 
H55B H 0.094743 0.492490 0.452342 0.084 Uiso 1 1 calc R U . . . 
H55C H 0.146384 0.584490 0.439360 0.084 Uiso 1 1 calc R U . . . 
C56 C 0.2361(3) 0.4764(3) 0.40194(10) 0.0444(10) Uani 1 1 d . . . . . 
H56A H 0.281318 0.465042 0.416614 0.067 Uiso 1 1 calc R U . . . 
H56B H 0.235636 0.548413 0.395901 0.067 Uiso 1 1 calc R U . . . 
H56C H 0.243780 0.432710 0.384939 0.067 Uiso 1 1 calc R U . . . 
C57 C -0.1058(3) 0.3331(4) 0.35714(12) 0.0592(13) Uani 1 1 d . . . . . 
H57A H -0.083662 0.264912 0.363652 0.071 Uiso 1 1 calc R U . . . 
C58 C -0.1221(4) 0.3295(5) 0.32464(13) 0.089(2) Uani 1 1 d . . . . . 
H58A H -0.070783 0.314731 0.315288 0.134 Uiso 1 1 calc R U . . . 
H58B H -0.143772 0.395808 0.317755 0.134 Uiso 1 1 calc R U . . . 
H58C H -0.162480 0.275768 0.319652 0.134 Uiso 1 1 calc R U . . . 
C59 C -0.1872(3) 0.3503(6) 0.37143(15) 0.105(3) Uani 1 1 d . . . . . 
H59A H -0.176938 0.356912 0.392609 0.157 Uiso 1 1 calc R U . . . 
H59B H -0.223835 0.291910 0.367197 0.157 Uiso 1 1 calc R U . . . 
H59C H -0.213208 0.413011 0.363643 0.157 Uiso 1 1 calc R U . . . 
N61 N 0.44690(17) 0.2095(2) 0.43754(6) 0.0266(6) Uani 1 1 d . . . . . 
C61 C 0.5178(2) 0.2379(3) 0.45047(8) 0.0303(8) Uani 1 1 d . . . . . 
C62 C 0.5674(2) 0.3166(3) 0.43966(8) 0.0337(8) Uani 1 1 d . . . . . 
H62A H 0.622784 0.316985 0.447391 0.040 Uiso 1 1 calc R U . . . 
C63 C 0.5479(2) 0.3936(3) 0.41948(8) 0.0306(8) Uani 1 1 d . . . . . 
N63 N 0.47431(18) 0.4054(2) 0.40531(6) 0.0271(6) Uani 1 1 d . . . . . 
C64 C 0.5509(2) 0.1897(3) 0.47870(8) 0.0357(9) Uani 1 1 d . . . . . 
H64A H 0.575959 0.242659 0.491462 0.054 Uiso 1 1 calc R U . . . 
H64B H 0.592434 0.138252 0.474479 0.054 Uiso 1 1 calc R U . . . 
H64C H 0.505813 0.156853 0.488472 0.054 Uiso 1 1 calc R U . . . 
C65 C 0.6183(2) 0.4664(3) 0.41352(10) 0.0442(10) Uani 1 1 d . . . . . 
H65A H 0.659870 0.463607 0.429831 0.066 Uiso 1 1 calc R U . . . 
H65B H 0.597105 0.536419 0.411459 0.066 Uiso 1 1 calc R U . . . 
H65C H 0.643325 0.445988 0.395462 0.066 Uiso 1 1 calc R U . . . 
C66 C 0.4057(2) 0.1210(3) 0.44890(7) 0.0275(7) Uani 1 1 d . . . . . 
C67 C 0.3307(2) 0.1351(3) 0.46210(8) 0.0324(8) Uani 1 1 d . . . . . 
C68 C 0.2904(2) 0.0484(3) 0.47203(9) 0.0397(9) Uani 1 1 d . . . . . 
H68A H 0.238812 0.056135 0.480466 0.048 Uiso 1 1 calc R U . . . 
C69 C 0.3239(3) -0.0478(3) 0.46987(9) 0.0436(10) Uani 1 1 d . . . . . 
H69A H 0.296255 -0.105658 0.477174 0.052 Uiso 1 1 calc R U . . . 
C70 C 0.3976(3) -0.0596(3) 0.45706(8) 0.0363(9) Uani 1 1 d . . . . . 
H70A H 0.420094 -0.126392 0.455454 0.044 Uiso 1 1 calc R U . . . 
C71 C 0.4402(2) 0.0233(3) 0.44640(8) 0.0312(8) Uani 1 1 d . . . . . 
C72 C 0.2942(2) 0.2407(3) 0.46626(8) 0.0371(9) Uani 1 1 d . . . . . 
H72A H 0.303726 0.281064 0.448217 0.045 Uiso 1 1 calc R U . . . 
C73 C 0.2010(3) 0.2405(4) 0.47010(11) 0.0548(12) Uani 1 1 d . . . . . 
H73A H 0.189552 0.204661 0.488212 0.082 Uiso 1 1 calc R U . . . 
H73B H 0.172811 0.205441 0.453483 0.082 Uiso 1 1 calc R U . . . 
H73C H 0.181102 0.311168 0.471046 0.082 Uiso 1 1 calc R U . . . 
C74 C 0.3389(3) 0.2964(4) 0.49182(11) 0.0614(14) Uani 1 1 d . . . . . 
H74A H 0.331091 0.258693 0.509947 0.092 Uiso 1 1 calc R U . . . 
H74B H 0.316398 0.365628 0.493426 0.092 Uiso 1 1 calc R U . . . 
H74C H 0.397706 0.300468 0.488497 0.092 Uiso 1 1 calc R U . . . 
C75 C 0.5205(2) 0.0030(3) 0.43152(9) 0.0367(9) Uani 1 1 d . . . . . 
H75A H 0.549502 0.069965 0.429694 0.044 Uiso 1 1 calc R U . . . 
C76 C 0.5776(3) -0.0687(4) 0.44984(12) 0.0564(13) Uani 1 1 d . . . . . 
H76A H 0.582920 -0.043857 0.470030 0.085 Uiso 1 1 calc R U . . . 
H76B H 0.631983 -0.069949 0.441676 0.085 Uiso 1 1 calc R U . . . 
H76C H 0.554479 -0.137963 0.449510 0.085 Uiso 1 1 calc R U . . . 
C77 C 0.5029(3) -0.0390(4) 0.40097(10) 0.0600(14) Uani 1 1 d . . . . . 
H77A H 0.473888 -0.104470 0.402097 0.090 Uiso 1 1 calc R U . . . 
H77B H 0.554851 -0.049299 0.391569 0.090 Uiso 1 1 calc R U . . . 
H77C H 0.468594 0.009769 0.389506 0.090 Uiso 1 1 calc R U . . . 
C78 C 0.4560(2) 0.5051(3) 0.39326(8) 0.0272(7) Uani 1 1 d . . . . . 
C79 C 0.4650(2) 0.5262(3) 0.36349(8) 0.0315(8) Uani 1 1 d . . . . . 
C80 C 0.4456(3) 0.6242(3) 0.35308(9) 0.0412(10) Uani 1 1 d . . . . . 
H80A H 0.450591 0.638730 0.332955 0.049 Uiso 1 1 calc R U . . . 
C81 C 0.4194(3) 0.7006(3) 0.37123(9) 0.0440(10) Uani 1 1 d . . . . . 
H81A H 0.406948 0.766937 0.363730 0.053 Uiso 1 1 calc R U . . . 
C82 C 0.4117(2) 0.6792(3) 0.40031(9) 0.0368(9) Uani 1 1 d . . . . . 
H82A H 0.393494 0.731670 0.412749 0.044 Uiso 1 1 calc R U . . . 
C83 C 0.4297(2) 0.5828(3) 0.41213(8) 0.0286(8) Uani 1 1 d . . . . . 
C84 C 0.4962(3) 0.4476(3) 0.34223(9) 0.0410(10) Uani 1 1 d . . . . . 
H84A H 0.503599 0.381211 0.352898 0.049 Uiso 1 1 calc R U . . . 
C85 C 0.5799(3) 0.4788(4) 0.33114(11) 0.0550(12) Uani 1 1 d . . . . . 
H85A H 0.619919 0.486703 0.347769 0.083 Uiso 1 1 calc R U . . . 
H85B H 0.574282 0.543892 0.320567 0.083 Uiso 1 1 calc R U . . . 
H85C H 0.598963 0.425757 0.317995 0.083 Uiso 1 1 calc R U . . . 
C86 C 0.4342(3) 0.4304(3) 0.31647(9) 0.0463(11) Uani 1 1 d . . . . . 
H86A H 0.380680 0.412034 0.323767 0.069 Uiso 1 1 calc R U . . . 
H86B H 0.453423 0.374756 0.304232 0.069 Uiso 1 1 calc R U . . . 
H86C H 0.428583 0.493264 0.304861 0.069 Uiso 1 1 calc R U . . . 
C87 C 0.4216(3) 0.5635(3) 0.44471(8) 0.0357(9) Uani 1 1 d . . . . . 
H87A H 0.409782 0.489062 0.447353 0.043 Uiso 1 1 calc R U . . . 
C88 C 0.3516(3) 0.6245(3) 0.45744(10) 0.0468(11) Uani 1 1 d . . . . . 
H88A H 0.340325 0.597010 0.476694 0.070 Uiso 1 1 calc R U . . . 
H88B H 0.302027 0.618920 0.444385 0.070 Uiso 1 1 calc R U . . . 
H88C H 0.367661 0.696623 0.459371 0.070 Uiso 1 1 calc R U . . . 
C89 C 0.5009(3) 0.5890(4) 0.46302(10) 0.0508(11) Uani 1 1 d . . . . . 
H89A H 0.491217 0.581293 0.483810 0.076 Uiso 1 1 calc R U . . . 
H89B H 0.517286 0.659642 0.459135 0.076 Uiso 1 1 calc R U . . . 
H89C H 0.544797 0.542172 0.457801 0.076 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Pt1 Mg1 2.5547(11) . ? 
Pt1 Mg2 2.5664(11) . ? 
Pt1 Mg3 2.5762(11) . ? 
Mg1 N1 2.048(3) . ? 
Mg1 N3 2.056(3) . ? 
Mg2 N33 2.050(3) . ? 
Mg2 N31 2.056(3) . ? 
Mg3 N61 2.067(3) . ? 
Mg3 N63 2.074(3) . ? 
N1 C1 1.330(5) . ? 
N1 C6 1.431(5) . ? 
C1 C2 1.406(5) . ? 
C1 C4 1.508(5) . ? 
C2 C3 1.400(5) . ? 
C3 N3 1.335(5) . ? 
C3 C5 1.521(5) . ? 
N3 C18 1.437(5) . ? 
C6 C7 1.402(6) . ? 
C6 C11 1.405(6) . ? 
C7 C8 1.389(6) . ? 
C7 C12' 1.531(13) . ? 
C7 C12 1.539(11) . ? 
C8 C9 1.376(9) . ? 
C9 C10 1.381(8) . ? 
C10 C11 1.402(7) . ? 
C11 C15 1.507(7) . ? 
C12 C13 1.524(11) . ? 
C12 C14 1.538(12) . ? 
C12' C14' 1.520(13) . ? 
C12' C13' 1.529(13) . ? 
C15 C17 1.520(7) . ? 
C15 C16 1.539(7) . ? 
C18 C23 1.408(5) . ? 
C18 C19 1.411(6) . ? 
C19 C20 1.391(5) . ? 
C19 C24 1.517(6) . ? 
C20 C21 1.381(6) . ? 
C21 C22 1.376(6) . ? 
C22 C23 1.401(6) . ? 
C23 C27 1.526(11) . ? 
C23 C27' 1.530(12) . ? 
C24 C26 1.533(6) . ? 
C24 C25 1.539(6) . ? 
C27 C28 1.525(11) . ? 
C27 C29 1.527(11) . ? 
C27' C28' 1.524(13) . ? 
C27' C29' 1.524(13) . ? 
N31 C31 1.326(5) . ? 
N31 C36 1.440(5) . ? 
C31 C32 1.414(6) . ? 
C31 C34 1.514(5) . ? 
C32 C33 1.405(5) . ? 
C33 N33 1.323(5) . ? 
C33 C35 1.515(5) . ? 
N33 C48 1.447(5) . ? 
C36 C41 1.410(5) . ? 
C36 C37 1.412(5) . ? 
C37 C38 1.386(6) . ? 
C37 C42' 1.524(19) . ? 
C37 C42 1.528(7) . ? 
C38 C39 1.367(7) . ? 
C39 C40 1.370(6) . ? 
C40 C41 1.400(6) . ? 
C41 C45 1.505(6) . ? 
C42 C43 1.501(8) . ? 
C42 C44 1.518(9) . ? 
C42' C43' 1.506(18) . ? 
C42' C44' 1.508(18) . ? 
C45 C47 1.528(6) . ? 
C45 C46 1.531(6) . ? 
C48 C49 1.399(6) . ? 
C48 C53 1.402(6) . ? 
C49 C50 1.385(6) . ? 
C49 C54 1.516(6) . ? 
C50 C51 1.380(7) . ? 
C51 C52 1.385(7) . ? 
C52 C53 1.399(6) . ? 
C53 C57 1.512(6) . ? 
C54 C56 1.531(6) . ? 
C54 C55 1.546(6) . ? 
C57 C58 1.499(8) . ? 
C57 C59 1.528(7) . ? 
N61 C61 1.320(4) . ? 
N61 C66 1.448(4) . ? 
C61 C62 1.414(5) . ? 
C61 C64 1.512(5) . ? 
C62 C63 1.391(5) . ? 
C63 N63 1.338(4) . ? 
C63 C65 1.527(5) . ? 
N63 C78 1.439(4) . ? 
C66 C71 1.401(5) . ? 
C66 C67 1.405(5) . ? 
C67 C68 1.398(5) . ? 
C67 C72 1.517(5) . ? 
C68 C69 1.376(6) . ? 
C69 C70 1.374(6) . ? 
C70 C71 1.390(5) . ? 
C71 C75 1.531(5) . ? 
C72 C74 1.528(6) . ? 
C72 C73 1.539(5) . ? 
C75 C77 1.516(6) . ? 
C75 C76 1.536(6) . ? 
C78 C79 1.408(5) . ? 
C78 C83 1.416(5) . ? 
C79 C80 1.396(5) . ? 
C79 C84 1.522(5) . ? 
C80 C81 1.383(6) . ? 
C81 C82 1.375(6) . ? 
C82 C83 1.395(5) . ? 
C83 C87 1.528(5) . ? 
C84 C86 1.527(6) . ? 
C84 C85 1.537(6) . ? 
C87 C88 1.533(6) . ? 
C87 C89 1.536(6) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Mg1 Pt1 Mg2 119.54(4) . . ? 
Mg1 Pt1 Mg3 116.41(4) . . ? 
Mg2 Pt1 Mg3 123.31(4) . . ? 
N1 Mg1 N3 93.39(13) . . ? 
N1 Mg1 Pt1 132.67(10) . . ? 
N3 Mg1 Pt1 133.84(10) . . ? 
N33 Mg2 N31 92.04(12) . . ? 
N33 Mg2 Pt1 135.00(10) . . ? 
N31 Mg2 Pt1 130.80(10) . . ? 
N61 Mg3 N63 92.84(12) . . ? 
N61 Mg3 Pt1 131.32(9) . . ? 
N63 Mg3 Pt1 135.61(9) . . ? 
C1 N1 C6 118.6(3) . . ? 
C1 N1 Mg1 121.0(3) . . ? 
C6 N1 Mg1 120.4(2) . . ? 
N1 C1 C2 123.7(3) . . ? 
N1 C1 C4 120.3(4) . . ? 
C2 C1 C4 116.0(4) . . ? 
C3 C2 C1 130.1(4) . . ? 
N3 C3 C2 124.1(3) . . ? 
N3 C3 C5 119.9(4) . . ? 
C2 C3 C5 115.9(3) . . ? 
C3 N3 C18 118.6(3) . . ? 
C3 N3 Mg1 121.2(3) . . ? 
C18 N3 Mg1 120.2(2) . . ? 
C7 C6 C11 120.3(4) . . ? 
C7 C6 N1 118.2(4) . . ? 
C11 C6 N1 121.5(4) . . ? 
C8 C7 C6 119.8(5) . . ? 
C8 C7 C12' 116.9(9) . . ? 
C6 C7 C12' 122.9(9) . . ? 
C8 C7 C12 119.3(6) . . ? 
C6 C7 C12 120.1(6) . . ? 
C9 C8 C7 120.3(6) . . ? 
C8 C9 C10 120.2(5) . . ? 
C9 C10 C11 121.3(5) . . ? 
C10 C11 C6 117.9(5) . . ? 
C10 C11 C15 120.3(5) . . ? 
C6 C11 C15 121.8(4) . . ? 
C13 C12 C14 108.9(9) . . ? 
C13 C12 C7 112.4(10) . . ? 
C14 C12 C7 118.3(11) . . ? 
C14' C12' C13' 110.1(12) . . ? 
C14' C12' C7 106.3(12) . . ? 
C13' C12' C7 112.0(12) . . ? 
C11 C15 C17 111.7(5) . . ? 
C11 C15 C16 112.8(5) . . ? 
C17 C15 C16 110.5(5) . . ? 
C23 C18 C19 120.3(4) . . ? 
C23 C18 N3 118.2(4) . . ? 
C19 C18 N3 121.4(3) . . ? 
C20 C19 C18 118.5(4) . . ? 
C20 C19 C24 119.0(4) . . ? 
C18 C19 C24 122.5(4) . . ? 
C21 C20 C19 121.9(4) . . ? 
C22 C21 C20 119.1(4) . . ? 
C21 C22 C23 121.8(4) . . ? 
C22 C23 C18 118.3(4) . . ? 
C22 C23 C27 118.9(7) . . ? 
C18 C23 C27 122.7(7) . . ? 
C22 C23 C27' 119.0(9) . . ? 
C18 C23 C27' 122.6(9) . . ? 
C19 C24 C26 111.6(4) . . ? 
C19 C24 C25 112.1(4) . . ? 
C26 C24 C25 109.5(4) . . ? 
C28 C27 C23 111.2(10) . . ? 
C28 C27 C29 111.5(9) . . ? 
C23 C27 C29 109.5(9) . . ? 
C28' C27' C29' 110.7(11) . . ? 
C28' C27' C23 110.5(11) . . ? 
C29' C27' C23 114.8(12) . . ? 
C31 N31 C36 118.5(3) . . ? 
C31 N31 Mg2 117.1(3) . . ? 
C36 N31 Mg2 123.4(2) . . ? 
N31 C31 C32 123.2(4) . . ? 
N31 C31 C34 120.3(4) . . ? 
C32 C31 C34 116.5(4) . . ? 
C33 C32 C31 129.1(4) . . ? 
N33 C33 C32 124.1(3) . . ? 
N33 C33 C35 121.1(4) . . ? 
C32 C33 C35 114.8(4) . . ? 
C33 N33 C48 118.3(3) . . ? 
C33 N33 Mg2 116.3(3) . . ? 
C48 N33 Mg2 124.8(2) . . ? 
C41 C36 C37 121.0(4) . . ? 
C41 C36 N31 119.9(3) . . ? 
C37 C36 N31 119.0(4) . . ? 
C38 C37 C36 117.9(4) . . ? 
C38 C37 C42' 120.9(19) . . ? 
C36 C37 C42' 121.1(19) . . ? 
C38 C37 C42 120.9(5) . . ? 
C36 C37 C42 121.2(4) . . ? 
C39 C38 C37 122.1(4) . . ? 
C38 C39 C40 119.5(4) . . ? 
C39 C40 C41 122.2(4) . . ? 
C40 C41 C36 117.3(4) . . ? 
C40 C41 C45 120.1(4) . . ? 
C36 C41 C45 122.7(4) . . ? 
C43 C42 C44 109.8(6) . . ? 
C43 C42 C37 113.7(6) . . ? 
C44 C42 C37 112.1(6) . . ? 
C43' C42' C44' 110(2) . . ? 
C43' C42' C37 108(3) . . ? 
C44' C42' C37 104(3) . . ? 
C41 C45 C47 111.7(4) . . ? 
C41 C45 C46 112.2(4) . . ? 
C47 C45 C46 110.0(4) . . ? 
C49 C48 C53 120.7(4) . . ? 
C49 C48 N33 120.8(4) . . ? 
C53 C48 N33 118.5(4) . . ? 
C50 C49 C48 118.8(4) . . ? 
C50 C49 C54 119.4(4) . . ? 
C48 C49 C54 121.8(4) . . ? 
C51 C50 C49 122.1(4) . . ? 
C50 C51 C52 118.3(5) . . ? 
C51 C52 C53 122.1(5) . . ? 
C52 C53 C48 117.9(4) . . ? 
C52 C53 C57 119.3(4) . . ? 
C48 C53 C57 122.8(4) . . ? 
C49 C54 C56 112.4(4) . . ? 
C49 C54 C55 110.6(4) . . ? 
C56 C54 C55 109.5(3) . . ? 
C58 C57 C53 112.3(5) . . ? 
C58 C57 C59 108.7(5) . . ? 
C53 C57 C59 111.5(5) . . ? 
C61 N61 C66 118.2(3) . . ? 
C61 N61 Mg3 123.0(2) . . ? 
C66 N61 Mg3 118.7(2) . . ? 
N61 C61 C62 123.3(3) . . ? 
N61 C61 C64 121.9(3) . . ? 
C62 C61 C64 114.8(3) . . ? 
C63 C62 C61 130.1(3) . . ? 
N63 C63 C62 124.8(3) . . ? 
N63 C63 C65 120.2(3) . . ? 
C62 C63 C65 115.0(3) . . ? 
C63 N63 C78 116.7(3) . . ? 
C63 N63 Mg3 119.6(2) . . ? 
C78 N63 Mg3 123.7(2) . . ? 
C71 C66 C67 121.2(3) . . ? 
C71 C66 N61 120.1(3) . . ? 
C67 C66 N61 118.7(3) . . ? 
C68 C67 C66 117.9(4) . . ? 
C68 C67 C72 120.1(4) . . ? 
C66 C67 C72 122.0(3) . . ? 
C69 C68 C67 121.4(4) . . ? 
C70 C69 C68 119.5(4) . . ? 
C69 C70 C71 121.9(4) . . ? 
C70 C71 C66 118.0(4) . . ? 
C70 C71 C75 118.5(4) . . ? 
C66 C71 C75 123.4(3) . . ? 
C67 C72 C74 110.9(3) . . ? 
C67 C72 C73 114.1(4) . . ? 
C74 C72 C73 110.0(4) . . ? 
C77 C75 C71 110.7(4) . . ? 
C77 C75 C76 111.2(4) . . ? 
C71 C75 C76 111.6(3) . . ? 
C79 C78 C83 120.2(3) . . ? 
C79 C78 N63 121.3(3) . . ? 
C83 C78 N63 118.5(3) . . ? 
C80 C79 C78 118.5(4) . . ? 
C80 C79 C84 118.4(3) . . ? 
C78 C79 C84 123.0(3) . . ? 
C81 C80 C79 121.8(4) . . ? 
C82 C81 C80 119.0(4) . . ? 
C81 C82 C83 122.1(4) . . ? 
C82 C83 C78 118.3(3) . . ? 
C82 C83 C87 120.0(3) . . ? 
C78 C83 C87 121.7(3) . . ? 
C79 C84 C86 111.4(4) . . ? 
C79 C84 C85 111.6(4) . . ? 
C86 C84 C85 110.1(4) . . ? 
C83 C87 C88 113.2(3) . . ? 
C83 C87 C89 112.5(3) . . ? 
C88 C87 C89 107.4(3) . . ? 
  
_refine_diff_density_max    1.368 
_refine_diff_density_min   -0.821 
_refine_diff_density_rms    0.075 
  
  
  
  
#===END



