 
data_53
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C38 H40 Cu N6 O8' 
_chemical_formula_sum 
 'C38 H40 Cu N6 O8' 
_chemical_formula_weight          772.30 
  
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' 
 'Cu'  'Cu'  -1.9646   0.5888 
 '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' 
 'O'  'O'   0.0492   0.0322 
 '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                    9.3398(4) 
_cell_length_b                    9.5425(3) 
_cell_length_c                    21.4826(18) 
_cell_angle_alpha                 90 
_cell_angle_beta                  98.861(6) 
_cell_angle_gamma                 90 
_cell_volume                      1891.78(19) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     2376 
_cell_measurement_theta_min       4.1640 
_cell_measurement_theta_max       72.3610 
  
_exptl_crystal_description        plates 
_exptl_crystal_colour             Yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.356 
_exptl_crystal_F_000              806 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.323 
_exptl_crystal_size_mid           0.210 
_exptl_crystal_size_min           0.049 
_exptl_absorpt_coefficient_mu     1.309 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.755 
_exptl_absorpt_correction_T_max   0.954 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
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             10419 
_diffrn_reflns_av_unetI/netI      0.0533 
_diffrn_reflns_av_R_equivalents   0.0470 
_diffrn_reflns_limit_h_min        -6 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          4.166 
_diffrn_reflns_theta_max          73.380 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.978 
_diffrn_measured_fraction_theta_full  0.998 
_diffrn_reflns_Laue_measured_fraction_max    0.978 
_diffrn_reflns_Laue_measured_fraction_full   0.998 
_diffrn_reflns_point_group_measured_fraction_max   0.978 
_diffrn_reflns_point_group_measured_fraction_full  0.998 
_reflns_number_total              3727 
_reflns_number_gt                 2503 
_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)+(0.0563P)²+0.3392P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          3727 
_refine_ls_number_parameters      478 
_refine_ls_number_restraints      86 
_refine_ls_R_factor_all           0.0746 
_refine_ls_R_factor_gt            0.0460 
_refine_ls_wR_factor_ref          0.1395 
_refine_ls_wR_factor_gt           0.1149 
_refine_ls_goodness_of_fit_ref    1.025 
_refine_ls_restrained_S_all       1.033 
_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 
Cu1 Cu 0.5013(11) 0.4952(9) 0.5087(3) 0.0457(10) Uani 0.5 1 d . . P A -1 
N1 N 0.2324(16) 0.9570(11) 0.4590(5) 0.049(2) Uani 0.5 1 d D . P A -1 
N2 N 0.3503(12) 0.9020(12) 0.5006(6) 0.038(2) Uani 0.5 1 d D . P A -1 
C3 C 0.388(3) 0.771(2) 0.4830(10) 0.048(4) Uani 0.5 1 d D U P A -1 
O3 O 0.4871(9) 0.6994(13) 0.5177(7) 0.051(2) Uani 0.5 1 d D U P A -1 
C4 C 0.301(3) 0.7475(16) 0.4244(8) 0.046(4) Uani 0.5 1 d D . P A -1 
C5 C 0.2137(16) 0.8684(13) 0.4121(5) 0.052(3) Uani 0.5 1 d D . P A -1 
H5A H 0.148897 0.883530 0.374047 0.062 Uiso 0.5 1 calc R U P A -1 
C6 C 0.3962(16) 0.9698(19) 0.5610(6) 0.052(3) Uani 0.5 1 d D . P A -1 
H6A H 0.377177 1.071609 0.556184 0.062 Uiso 0.5 1 calc R U P A -1 
H6B H 0.502122 0.957212 0.572795 0.062 Uiso 0.5 1 calc R U P A -1 
C7 C 0.3228(12) 0.9159(19) 0.6138(6) 0.051(3) Uani 0.5 1 d D . P A -1 
C8 C 0.1727(10) 0.9377(10) 0.6140(4) 0.050(2) Uani 0.5 1 d D . P A -1 
H8A H 0.116164 0.981046 0.578645 0.061 Uiso 0.5 1 calc R U P A -1 
C9 C 0.1069(9) 0.8972(8) 0.6646(4) 0.060(2) Uani 0.5 1 d D . P A -1 
H9A H 0.006090 0.912699 0.663546 0.073 Uiso 0.5 1 calc R U P A -1 
C10 C 0.1866(12) 0.8345(8) 0.7164(4) 0.062(2) Uani 0.5 1 d D . P A -1 
C11 C 0.3349(12) 0.8084(13) 0.7176(6) 0.069(3) Uani 0.5 1 d D . P A -1 
H11A H 0.390845 0.762904 0.752440 0.082 Uiso 0.5 1 calc R U P A -1 
C12 C 0.3970(12) 0.8515(17) 0.6661(6) 0.056(3) Uani 0.5 1 d D . P A -1 
H12A H 0.497667 0.835228 0.667097 0.067 Uiso 0.5 1 calc R U P A -1 
O13 O 0.1121(9) 0.8013(7) 0.7648(3) 0.091(2) Uani 0.5 1 d D . P A -1 
C14 C 0.1842(19) 0.7240(16) 0.8166(6) 0.117(5) Uani 0.5 1 d D U P A -1 
H14A H 0.118024 0.708273 0.847196 0.176 Uiso 0.5 1 calc R U P A -1 
H14B H 0.215524 0.633522 0.801834 0.176 Uiso 0.5 1 calc R U P A -1 
H14C H 0.268963 0.776639 0.836735 0.176 Uiso 0.5 1 calc R U P A -1 
C15 C 0.2971(10) 0.6216(10) 0.3873(5) 0.053(3) Uani 0.5 1 d D . P A -1 
O15 O 0.3642(7) 0.5143(7) 0.4028(4) 0.0593(18) Uani 0.5 1 d D . P A -1 
O16 O 0.2027(7) 0.6263(5) 0.3334(3) 0.0691(15) Uani 0.5 1 d D . P A -1 
C17 C 0.1786(11) 0.4939(8) 0.2989(4) 0.083(2) Uani 0.5 1 d D . P A -1 
H17A H 0.082844 0.495377 0.271728 0.099 Uiso 0.5 1 calc R U P A -1 
H17B H 0.179896 0.414988 0.328926 0.099 Uiso 0.5 1 calc R U P A -1 
C18 C 0.2957(16) 0.4752(13) 0.2596(6) 0.117(4) Uani 0.5 1 d D U P A -1 
H18A H 0.280638 0.386836 0.236210 0.175 Uiso 0.5 1 calc R U P A -1 
H18B H 0.293218 0.553299 0.229791 0.175 Uiso 0.5 1 calc R U P A -1 
H18C H 0.389973 0.473156 0.286814 0.175 Uiso 0.5 1 calc R U P A -1 
N21 N 0.7635(18) 0.0308(13) 0.5595(5) 0.055(3) Uani 0.5 1 d D . P A -1 
N22 N 0.6871(12) 0.1044(13) 0.5082(6) 0.043(3) Uani 0.5 1 d D . P A -1 
C23 C 0.633(3) 0.2300(17) 0.5264(8) 0.045(3) Uani 0.5 1 d D U P A -1 
O23 O 0.5511(9) 0.3029(13) 0.4853(6) 0.0475(18) Uani 0.5 1 d D U P A -1 
C24 C 0.692(3) 0.2461(17) 0.5901(7) 0.047(4) Uani 0.5 1 d D . P A -1 
C25 C 0.7731(18) 0.1229(13) 0.6050(6) 0.061(4) Uani 0.5 1 d D . P A -1 
H25A H 0.830318 0.107925 0.645034 0.073 Uiso 0.5 1 calc R U P A -1 
C26 C 0.6369(16) 0.0383(17) 0.4479(6) 0.053(4) Uani 0.5 1 d D . P A -1 
H26A H 0.532311 0.057809 0.435406 0.063 Uiso 0.5 1 calc R U P A -1 
H26B H 0.649316 -0.064438 0.452182 0.063 Uiso 0.5 1 calc R U P A -1 
C27 C 0.7187(12) 0.0906(19) 0.3971(6) 0.046(3) Uani 0.5 1 d D . P A -1 
C28 C 0.8693(10) 0.0831(10) 0.4066(5) 0.053(2) Uani 0.5 1 d D . P A -1 
H28A H 0.919541 0.044598 0.444539 0.064 Uiso 0.5 1 calc R U P A -1 
C29 C 0.9455(9) 0.1317(7) 0.3609(4) 0.0588(19) Uani 0.5 1 d D . P A -1 
H29A H 1.048233 0.126090 0.367754 0.071 Uiso 0.5 1 calc R U P A -1 
C30 C 0.8751(11) 0.1883(8) 0.3054(4) 0.060(2) Uani 0.5 1 d D . P A -1 
C31 C 0.7240(12) 0.2008(13) 0.2958(5) 0.065(3) Uani 0.5 1 d D . P A -1 
H31A H 0.673655 0.239643 0.257939 0.078 Uiso 0.5 1 calc R U P A -1 
C32 C 0.6496(12) 0.1548(19) 0.3434(6) 0.063(3) Uani 0.5 1 d D . P A -1 
H32A H 0.547708 0.168148 0.338607 0.076 Uiso 0.5 1 calc R U P A -1 
O33 O 0.9611(8) 0.2303(6) 0.2626(3) 0.0808(16) Uani 0.5 1 d D . P A -1 
C34 C 0.8939(15) 0.2836(14) 0.2039(6) 0.092(4) Uani 0.5 1 d D U P A -1 
H34A H 0.968243 0.309246 0.178407 0.138 Uiso 0.5 1 calc R U P A -1 
H34B H 0.830165 0.211893 0.181856 0.138 Uiso 0.5 1 calc R U P A -1 
H34C H 0.836613 0.366663 0.210843 0.138 Uiso 0.5 1 calc R U P A -1 
C35 C 0.6711(10) 0.3666(10) 0.6283(5) 0.051(3) Uani 0.5 1 d D . P A -1 
O35 O 0.5930(7) 0.4672(8) 0.6110(4) 0.0581(17) Uani 0.5 1 d D . P A -1 
O36 O 0.7461(8) 0.3543(6) 0.6870(3) 0.0684(17) Uani 0.5 1 d D . P A -1 
C37 C 0.7387(11) 0.4713(8) 0.7289(5) 0.075(2) Uani 0.5 1 d D U P A -1 
H37A H 0.756501 0.437195 0.772952 0.091 Uiso 0.5 1 calc R U P A -1 
H37B H 0.639748 0.511273 0.721032 0.091 Uiso 0.5 1 calc R U P A -1 
C38 C 0.8456(11) 0.5843(10) 0.7213(5) 0.098(3) Uani 0.5 1 d D . P A -1 
H38A H 0.835541 0.660622 0.750838 0.146 Uiso 0.5 1 calc R U P A -1 
H38B H 0.944012 0.546058 0.730022 0.146 Uiso 0.5 1 calc R U P A -1 
H38C H 0.827193 0.620178 0.678072 0.146 Uiso 0.5 1 calc R U P A -1 
N41 N 0.3080(13) 0.4490(13) 0.5393(5) 0.049(2) Uani 0.5 1 d . . P A -1 
C42 C 0.2745(13) 0.5236(11) 0.5876(5) 0.060(3) Uani 0.5 1 d . . P A -1 
H42A H 0.336798 0.598203 0.603633 0.072 Uiso 0.5 1 calc R U P A -1 
C43 C 0.1546(10) 0.4973(9) 0.6148(5) 0.076(2) Uani 0.5 1 d . . P A -1 
H43A H 0.132898 0.552691 0.648857 0.091 Uiso 0.5 1 calc R U P A -1 
C44 C 0.0667(10) 0.3890(9) 0.5916(6) 0.083(3) Uani 0.5 1 d . . P A -1 
H44A H -0.016605 0.367429 0.610137 0.099 Uiso 0.5 1 calc R U P A -1 
C45 C 0.0979(10) 0.3105(9) 0.5411(5) 0.068(2) Uani 0.5 1 d . . P A -1 
H45A H 0.035736 0.237211 0.523474 0.082 Uiso 0.5 1 calc R U P A -1 
C46 C 0.2263(11) 0.3440(9) 0.5171(5) 0.057(2) Uani 0.5 1 d . . P A -1 
H46A H 0.253680 0.288859 0.484029 0.068 Uiso 0.5 1 calc R U P A -1 
N51 N 0.6915(16) 0.5470(15) 0.4855(5) 0.054(3) Uani 0.5 1 d . . P A -1 
C52 C 0.7532(13) 0.4795(12) 0.4421(5) 0.061(3) Uani 0.5 1 d . . P A -1 
H52A H 0.701353 0.403398 0.420810 0.073 Uiso 0.5 1 calc R U P A -1 
C53 C 0.8887(10) 0.5126(9) 0.4255(6) 0.082(3) Uani 0.5 1 d . . P A -1 
H53A H 0.927393 0.460651 0.394247 0.098 Uiso 0.5 1 calc R U P A -1 
C54 C 0.9638(11) 0.6234(11) 0.4564(7) 0.092(3) Uani 0.5 1 d . . P A -1 
H54A H 1.056430 0.648988 0.447037 0.110 Uiso 0.5 1 calc R U P A -1 
C55 C 0.9020(9) 0.6970(8) 0.5014(6) 0.075(2) Uani 0.5 1 d . . P A -1 
H55A H 0.951472 0.774649 0.522523 0.091 Uiso 0.5 1 calc R U P A -1 
C56 C 0.7695(11) 0.6571(9) 0.5152(4) 0.055(2) Uani 0.5 1 d . . P A -1 
H56A H 0.729696 0.707567 0.546601 0.066 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 
Cu1 O3 1.964(15) . ? 
Cu1 O23 1.978(15) . ? 
Cu1 N51 1.980(17) . ? 
Cu1 N41 2.063(14) . ? 
Cu1 O35 2.248(11) . ? 
Cu1 O15 2.439(11) . ? 
N1 C5 1.307(11) . ? 
N1 N2 1.408(11) . ? 
N2 C3 1.369(11) . ? 
N2 C6 1.454(11) . ? 
C3 O3 1.289(11) . ? 
C3 C4 1.408(12) . ? 
C4 C5 1.414(10) . ? 
C4 C15 1.439(10) . ? 
C6 C7 1.503(11) . ? 
C7 C12 1.371(12) . ? 
C7 C8 1.418(11) . ? 
C8 C9 1.383(10) . ? 
C9 C10 1.377(12) . ? 
C10 O13 1.376(10) . ? 
C10 C11 1.403(12) . ? 
C11 C12 1.389(12) . ? 
O13 C14 1.417(12) . ? 
C15 O15 1.221(9) . ? 
C15 O16 1.342(10) . ? 
O16 C17 1.465(9) . ? 
C17 C18 1.493(12) . ? 
N21 C25 1.309(12) . ? 
N21 N22 1.404(11) . ? 
N22 C23 1.380(10) . ? 
N22 C26 1.453(11) . ? 
C23 O23 1.281(11) . ? 
C23 C24 1.403(12) . ? 
C24 C25 1.408(11) . ? 
C24 C35 1.443(10) . ? 
C26 C27 1.510(11) . ? 
C27 C32 1.375(12) . ? 
C27 C28 1.392(11) . ? 
C28 C29 1.378(10) . ? 
C29 C30 1.380(12) . ? 
C30 O33 1.369(9) . ? 
C30 C31 1.400(11) . ? 
C31 C32 1.393(11) . ? 
O33 C34 1.414(11) . ? 
C35 O35 1.228(9) . ? 
C35 O36 1.351(10) . ? 
O36 C37 1.442(9) . ? 
C37 C38 1.495(11) . ? 
N41 C46 1.305(16) . ? 
N41 C42 1.333(16) . ? 
C42 C43 1.364(15) . ? 
C43 C44 1.365(13) . ? 
C44 C45 1.385(15) . ? 
C45 C46 1.413(14) . ? 
N51 C52 1.335(18) . ? 
N51 C56 1.378(18) . ? 
C52 C53 1.403(15) . ? 
C53 C54 1.381(17) . ? 
C54 C55 1.390(16) . ? 
C55 C56 1.370(13) . ? 
  
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 
O3 Cu1 O23 165.4(9) . . ? 
O3 Cu1 N51 81.6(6) . . ? 
O23 Cu1 N51 85.0(6) . . ? 
O3 Cu1 N41 96.0(6) . . ? 
O23 Cu1 N41 97.7(6) . . ? 
N51 Cu1 N41 175.6(7) . . ? 
O3 Cu1 O35 92.5(6) . . ? 
O23 Cu1 O35 94.0(5) . . ? 
N51 Cu1 O35 93.1(5) . . ? 
N41 Cu1 O35 83.3(4) . . ? 
O3 Cu1 O15 89.1(5) . . ? 
O23 Cu1 O15 86.7(5) . . ? 
N51 Cu1 O15 96.3(4) . . ? 
N41 Cu1 O15 87.4(5) . . ? 
O35 Cu1 O15 170.6(5) . . ? 
C5 N1 N2 104.3(9) . . ? 
C3 N2 N1 112.0(9) . . ? 
C3 N2 C6 126.9(11) . . ? 
N1 N2 C6 119.6(10) . . ? 
O3 C3 N2 121.1(12) . . ? 
O3 C3 C4 134.1(12) . . ? 
N2 C3 C4 104.7(9) . . ? 
C3 O3 Cu1 121.5(11) . . ? 
C3 C4 C5 105.9(9) . . ? 
C3 C4 C15 126.2(10) . . ? 
C5 C4 C15 127.8(11) . . ? 
N1 C5 C4 112.3(10) . . ? 
N2 C6 C7 114.5(12) . . ? 
C12 C7 C8 116.0(10) . . ? 
C12 C7 C6 122.7(11) . . ? 
C8 C7 C6 121.2(11) . . ? 
C9 C8 C7 121.4(9) . . ? 
C10 C9 C8 120.4(8) . . ? 
O13 C10 C9 116.0(9) . . ? 
O13 C10 C11 124.0(9) . . ? 
C9 C10 C11 120.1(8) . . ? 
C12 C11 C10 117.7(10) . . ? 
C7 C12 C11 124.4(11) . . ? 
C10 O13 C14 118.7(11) . . ? 
O15 C15 O16 120.4(9) . . ? 
O15 C15 C4 125.5(10) . . ? 
O16 C15 C4 114.0(8) . . ? 
C15 O15 Cu1 119.5(7) . . ? 
C15 O16 C17 115.9(6) . . ? 
O16 C17 C18 108.7(8) . . ? 
C25 N21 N22 102.6(9) . . ? 
C23 N22 N21 112.1(10) . . ? 
C23 N22 C26 123.2(11) . . ? 
N21 N22 C26 122.5(10) . . ? 
O23 C23 N22 118.9(12) . . ? 
O23 C23 C24 135.8(11) . . ? 
N22 C23 C24 105.3(9) . . ? 
C23 O23 Cu1 117.8(9) . . ? 
C23 C24 C25 104.3(9) . . ? 
C23 C24 C35 125.0(10) . . ? 
C25 C24 C35 130.6(11) . . ? 
N21 C25 C24 114.7(11) . . ? 
N22 C26 C27 111.8(12) . . ? 
C32 C27 C28 118.6(9) . . ? 
C32 C27 C26 122.0(10) . . ? 
C28 C27 C26 119.3(10) . . ? 
C29 C28 C27 119.9(9) . . ? 
C28 C29 C30 121.2(8) . . ? 
O33 C30 C29 116.4(8) . . ? 
O33 C30 C31 124.0(9) . . ? 
C29 C30 C31 119.7(7) . . ? 
C32 C31 C30 118.1(9) . . ? 
C27 C32 C31 122.2(10) . . ? 
C30 O33 C34 118.6(9) . . ? 
O35 C35 O36 123.3(9) . . ? 
O35 C35 C24 125.3(10) . . ? 
O36 C35 C24 111.4(8) . . ? 
C35 O35 Cu1 120.5(7) . . ? 
C35 O36 C37 116.6(7) . . ? 
O36 C37 C38 113.1(8) . . ? 
C46 N41 C42 120.1(11) . . ? 
C46 N41 Cu1 122.6(10) . . ? 
C42 N41 Cu1 117.1(9) . . ? 
N41 C42 C43 122.8(10) . . ? 
C42 C43 C44 118.0(10) . . ? 
C43 C44 C45 120.5(9) . . ? 
C44 C45 C46 117.2(7) . . ? 
N41 C46 C45 121.4(10) . . ? 
C52 N51 C56 115.9(12) . . ? 
C52 N51 Cu1 123.8(11) . . ? 
C56 N51 Cu1 120.3(9) . . ? 
N51 C52 C53 124.9(12) . . ? 
C54 C53 C52 117.5(10) . . ? 
C53 C54 C55 119.1(8) . . ? 
C56 C55 C54 119.7(9) . . ? 
C55 C56 N51 122.9(10) . . ? 
  
_refine_diff_density_max    0.269 
_refine_diff_density_min   -0.488 
_refine_diff_density_rms    0.047 
  
  
  
# start Validation Reply Form
_vrf_PLAT088_53
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.80 Note  
RESPONSE:
The whole of the complex was found to be disordered across a centre of
symmetry, and this was modelled using one complete 50% occupancy complex
requiring twice as many parameters as would otherwise have been the case.
See the supporting information for more details.
;
# end Validation Reply Form

#===END


