 
data_57
  
_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 N6 Ni O8' 
_chemical_formula_sum 
 'C38 H40 N6 Ni O8' 
_chemical_formula_weight          767.47 
  
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' 
 'Ni'  'Ni'   0.3393   1.1124 
 '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' 
 'O'  'O'   0.0106   0.0060 
 '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                    9.3367(5) 
_cell_length_b                    9.7167(4) 
_cell_length_c                    21.086(3) 
_cell_angle_alpha                 90 
_cell_angle_beta                  100.631(9) 
_cell_angle_gamma                 90 
_cell_volume                      1880.2(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     1201 
_cell_measurement_theta_min       2.9030 
_cell_measurement_theta_max       24.9060 
  
_exptl_crystal_description        'thin plates' 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.356 
_exptl_crystal_F_000              804 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.262 
_exptl_crystal_size_mid           0.240 
_exptl_crystal_size_min           0.031 
_exptl_absorpt_coefficient_mu     0.575 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.896 
_exptl_absorpt_correction_T_max   0.983 
_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      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             6642 
_diffrn_reflns_av_unetI/netI      0.0653 
_diffrn_reflns_av_R_equivalents   0.0300 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.588 
_diffrn_reflns_theta_max          28.285 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.809 
_diffrn_measured_fraction_theta_full  0.986 
_diffrn_reflns_Laue_measured_fraction_max    0.809 
_diffrn_reflns_Laue_measured_fraction_full   0.986 
_diffrn_reflns_point_group_measured_fraction_max   0.809 
_diffrn_reflns_point_group_measured_fraction_full  0.986 
_reflns_number_total              3775 
_reflns_number_gt                 2364 
_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)+(0.0404P)²] 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          3775 
_refine_ls_number_parameters      478 
_refine_ls_number_restraints      92 
_refine_ls_R_factor_all           0.0930 
_refine_ls_R_factor_gt            0.0471 
_refine_ls_wR_factor_ref          0.1019 
_refine_ls_wR_factor_gt           0.0851 
_refine_ls_goodness_of_fit_ref    1.021 
_refine_ls_restrained_S_all       1.015 
_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 
Ni1 Ni 0.502(2) 0.498(2) 0.5070(5) 0.0380(13) Uani 0.5 1 d . . P A -1 
N1 N 0.250(2) 0.9550(12) 0.4555(7) 0.033(2) Uani 0.5 1 d D . P A -1 
N2 N 0.3544(15) 0.8980(13) 0.5049(6) 0.027(2) Uani 0.5 1 d D . P A -1 
C3 C 0.395(2) 0.7674(16) 0.4914(7) 0.028(3) Uani 0.5 1 d D U P A -1 
O3 O 0.483(3) 0.6921(18) 0.5294(9) 0.040(3) Uani 0.5 1 d D . P A -1 
C4 C 0.316(2) 0.7434(13) 0.4285(6) 0.030(3) Uani 0.5 1 d D U P A -1 
C5 C 0.237(3) 0.866(2) 0.4099(9) 0.055(5) Uani 0.5 1 d D . P A -1 
H5A H 0.181403 0.880933 0.368064 0.066 Uiso 0.5 1 calc R U P A -1 
C6 C 0.3982(16) 0.9704(18) 0.5653(6) 0.037(3) Uani 0.5 1 d D . P A -1 
H6A H 0.380408 1.070039 0.557784 0.044 Uiso 0.5 1 calc R U P A -1 
H6B H 0.504197 0.957414 0.580296 0.044 Uiso 0.5 1 calc R U P A -1 
C7 C 0.3191(13) 0.9234(18) 0.6176(5) 0.035(3) Uani 0.5 1 d D U P A -1 
C8 C 0.1712(12) 0.9434(14) 0.6124(5) 0.044(3) Uani 0.5 1 d D . P A -1 
H8A H 0.116649 0.985868 0.575022 0.053 Uiso 0.5 1 calc R U P A -1 
C9 C 0.1026(10) 0.9010(10) 0.6621(4) 0.050(3) Uani 0.5 1 d D . P A -1 
H9A H 0.001000 0.916134 0.658690 0.060 Uiso 0.5 1 calc R U P A -1 
C10 C 0.1780(11) 0.8383(11) 0.7153(5) 0.048(3) Uani 0.5 1 d D . P A -1 
C11 C 0.3260(12) 0.8138(19) 0.7214(7) 0.055(3) Uani 0.5 1 d D . P A -1 
H11A H 0.379173 0.769284 0.758514 0.065 Uiso 0.5 1 calc R U P A -1 
C12 C 0.3949(13) 0.857(2) 0.6710(7) 0.043(3) Uani 0.5 1 d D . P A -1 
H12A H 0.495969 0.839336 0.673827 0.052 Uiso 0.5 1 calc R U P A -1 
O13 O 0.0988(8) 0.8062(8) 0.7622(3) 0.073(2) Uani 0.5 1 d D . P A -1 
C14 C 0.1702(16) 0.724(2) 0.8145(7) 0.093(5) Uani 0.5 1 d D . P A -1 
H14A H 0.104011 0.708110 0.844754 0.139 Uiso 0.5 1 calc R U P A -1 
H14B H 0.198699 0.636214 0.798043 0.139 Uiso 0.5 1 calc R U P A -1 
H14C H 0.257319 0.772756 0.836749 0.139 Uiso 0.5 1 calc R U P A -1 
C15 C 0.321(2) 0.6203(16) 0.3910(7) 0.068(6) Uani 0.5 1 d D . P A -1 
O15 O 0.3760(10) 0.5115(10) 0.4144(4) 0.0375(18) Uani 0.5 1 d D . P A -1 
O16 O 0.2153(8) 0.6173(7) 0.3356(3) 0.0534(17) Uani 0.5 1 d D . P A -1 
C17 C 0.1941(10) 0.4832(7) 0.3014(4) 0.071(2) Uani 0.5 1 d D . P A -1 
H17A H 0.189857 0.408534 0.332903 0.085 Uiso 0.5 1 calc R U P A -1 
H17B H 0.100515 0.484245 0.270378 0.085 Uiso 0.5 1 calc R U P A -1 
C18 C 0.3141(15) 0.4569(12) 0.2668(7) 0.121(5) Uani 0.5 1 d D . P A -1 
H18A H 0.298560 0.368225 0.244426 0.181 Uiso 0.5 1 calc R U P A -1 
H18B H 0.317302 0.530285 0.235157 0.181 Uiso 0.5 1 calc R U P A -1 
H18C H 0.406497 0.454698 0.297579 0.181 Uiso 0.5 1 calc R U P A -1 
N21 N 0.780(2) 0.0372(16) 0.5588(8) 0.061(4) Uani 0.5 1 d D . P A -1 
N22 N 0.6798(15) 0.0987(14) 0.5097(6) 0.030(3) Uani 0.5 1 d D U P A -1 
C23 C 0.627(2) 0.2239(15) 0.5248(7) 0.022(3) Uani 0.5 1 d D U P A -1 
O23 O 0.535(2) 0.2903(16) 0.4845(8) 0.030(2) Uani 0.5 1 d D . P A -1 
C24 C 0.698(2) 0.2466(12) 0.5887(6) 0.026(3) Uani 0.5 1 d D U P A -1 
C25 C 0.792(3) 0.1317(18) 0.6035(8) 0.040(3) Uani 0.5 1 d D . P A -1 
H25A H 0.859120 0.124070 0.643111 0.048 Uiso 0.5 1 calc R U P A -1 
C26 C 0.6341(17) 0.0372(18) 0.4465(6) 0.047(4) Uani 0.5 1 d D . P A -1 
H26A H 0.528926 0.055368 0.431645 0.056 Uiso 0.5 1 calc R U P A -1 
H26B H 0.647362 -0.063782 0.450263 0.056 Uiso 0.5 1 calc R U P A -1 
C27 C 0.7171(12) 0.0907(18) 0.3965(6) 0.039(3) Uani 0.5 1 d D . P A -1 
C28 C 0.8672(12) 0.0795(14) 0.4061(5) 0.045(3) Uani 0.5 1 d D . P A -1 
H28A H 0.917997 0.038696 0.444686 0.054 Uiso 0.5 1 calc R U P A -1 
C29 C 0.9449(10) 0.1268(9) 0.3605(4) 0.049(2) Uani 0.5 1 d D . P A -1 
H29A H 1.048053 0.118479 0.368837 0.059 Uiso 0.5 1 calc R U P A -1 
C30 C 0.8776(11) 0.1843(10) 0.3046(4) 0.050(3) Uani 0.5 1 d D . P A -1 
C31 C 0.7270(12) 0.1960(18) 0.2923(6) 0.053(3) Uani 0.5 1 d D . P A -1 
H31A H 0.677215 0.234657 0.253000 0.063 Uiso 0.5 1 calc R U P A -1 
C32 C 0.6496(12) 0.149(2) 0.3393(7) 0.051(4) Uani 0.5 1 d D . P A -1 
H32A H 0.546515 0.158487 0.331267 0.061 Uiso 0.5 1 calc R U P A -1 
O33 O 0.9656(7) 0.2258(7) 0.2627(3) 0.0675(19) Uani 0.5 1 d D . P A -1 
C34 C 0.8995(16) 0.2794(19) 0.2016(7) 0.080(4) Uani 0.5 1 d D . P A -1 
H34A H 0.975325 0.304458 0.177162 0.120 Uiso 0.5 1 calc R U P A -1 
H34B H 0.835543 0.209472 0.177734 0.120 Uiso 0.5 1 calc R U P A -1 
H34C H 0.842143 0.361119 0.207744 0.120 Uiso 0.5 1 calc R U P A -1 
C35 C 0.6832(17) 0.3749(9) 0.6209(6) 0.040(4) Uani 0.5 1 d D U P A -1 
O35 O 0.5955(10) 0.4698(10) 0.6021(5) 0.038(2) Uani 0.5 1 d D . P A -1 
O36 O 0.7410(8) 0.3682(7) 0.6847(3) 0.0512(18) Uani 0.5 1 d D . P A -1 
C37 C 0.7248(10) 0.4887(9) 0.7242(5) 0.063(3) Uani 0.5 1 d D . P A -1 
H37A H 0.743047 0.461787 0.770256 0.076 Uiso 0.5 1 calc R U P A -1 
H37B H 0.623561 0.523350 0.712949 0.076 Uiso 0.5 1 calc R U P A -1 
C38 C 0.8273(9) 0.5998(8) 0.7143(4) 0.088(3) Uani 0.5 1 d D . P A -1 
H38A H 0.813802 0.678907 0.741386 0.133 Uiso 0.5 1 calc R U P A -1 
H38B H 0.927665 0.566132 0.726110 0.133 Uiso 0.5 1 calc R U P A -1 
H38C H 0.808275 0.627645 0.668850 0.133 Uiso 0.5 1 calc R U P A -1 
N41 N 0.3032(15) 0.4504(16) 0.5417(5) 0.029(2) Uani 0.5 1 d . . P A -1 
C42 C 0.2744(17) 0.5305(16) 0.5891(5) 0.044(3) Uani 0.5 1 d . . P A -1 
H42A H 0.335872 0.606043 0.604233 0.053 Uiso 0.5 1 calc R U P A -1 
C43 C 0.1482(12) 0.5001(15) 0.6170(4) 0.059(2) Uani 0.5 1 d . . P A -1 
H43A H 0.126445 0.552893 0.651981 0.071 Uiso 0.5 1 calc R U P A -1 
C44 C 0.0637(12) 0.3966(11) 0.5926(4) 0.058(3) Uani 0.5 1 d . . P A -1 
H44A H -0.021917 0.377697 0.609417 0.070 Uiso 0.5 1 calc R U P A -1 
C45 C 0.0958(14) 0.3161(12) 0.5439(6) 0.056(3) Uani 0.5 1 d . . P A -1 
H45A H 0.034664 0.241102 0.527615 0.067 Uiso 0.5 1 calc R U P A -1 
C46 C 0.2184(17) 0.3461(17) 0.5190(5) 0.046(3) Uani 0.5 1 d . . P A -1 
H46A H 0.242316 0.291179 0.485193 0.055 Uiso 0.5 1 calc R U P A -1 
N51 N 0.6929(17) 0.5472(18) 0.4823(4) 0.037(3) Uani 0.5 1 d . . P A -1 
C52 C 0.7533(19) 0.4831(17) 0.4366(6) 0.052(3) Uani 0.5 1 d . . P A -1 
H52A H 0.697209 0.410541 0.414250 0.063 Uiso 0.5 1 calc R U P A -1 
C53 C 0.8797(15) 0.5075(16) 0.4188(5) 0.075(4) Uani 0.5 1 d . . P A -1 
H53A H 0.914284 0.452063 0.387695 0.090 Uiso 0.5 1 calc R U P A -1 
C54 C 0.9606(12) 0.6209(13) 0.4488(7) 0.073(3) Uani 0.5 1 d . . P A -1 
H54A H 1.051531 0.645441 0.437969 0.087 Uiso 0.5 1 calc R U P A -1 
C55 C 0.9044(14) 0.6938(13) 0.4936(5) 0.066(3) Uani 0.5 1 d . . P A -1 
H55A H 0.955671 0.770831 0.514201 0.079 Uiso 0.5 1 calc R U P A -1 
C56 C 0.7728(18) 0.6554(15) 0.5089(5) 0.045(3) Uani 0.5 1 d . . P A -1 
H56A H 0.735989 0.708414 0.540183 0.054 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 
Ni1 O3 1.96(3) . ? 
Ni1 N51 2.01(2) . ? 
Ni1 O35 2.052(16) . ? 
Ni1 O15 2.090(16) . ? 
Ni1 O23 2.11(3) . ? 
Ni1 N41 2.16(2) . ? 
N1 C5 1.282(11) . ? 
N1 N2 1.401(10) . ? 
N2 C3 1.369(10) . ? 
N2 C6 1.446(10) . ? 
C3 O3 1.267(11) . ? 
C3 C4 1.413(10) . ? 
C4 C5 1.417(11) . ? 
C4 C15 1.439(10) . ? 
C6 C7 1.508(10) . ? 
C7 C12 1.376(11) . ? 
C7 C8 1.379(11) . ? 
C8 C9 1.387(10) . ? 
C9 C10 1.354(11) . ? 
C10 O13 1.375(9) . ? 
C10 C11 1.385(11) . ? 
C11 C12 1.403(11) . ? 
O13 C14 1.422(12) . ? 
C15 O15 1.238(12) . ? 
C15 O16 1.382(11) . ? 
O16 C17 1.485(9) . ? 
C17 C18 1.468(11) . ? 
N21 C25 1.305(11) . ? 
N21 N22 1.397(10) . ? 
N22 C23 1.374(10) . ? 
N22 C26 1.450(10) . ? 
C23 O23 1.266(10) . ? 
C23 C24 1.406(10) . ? 
C24 C25 1.418(11) . ? 
C24 C35 1.439(9) . ? 
C26 C27 1.511(10) . ? 
C27 C32 1.377(10) . ? 
C27 C28 1.383(11) . ? 
C28 C29 1.384(10) . ? 
C29 C30 1.352(11) . ? 
C30 O33 1.372(9) . ? 
C30 C31 1.387(11) . ? 
C31 C32 1.405(11) . ? 
O33 C34 1.421(11) . ? 
C35 O35 1.249(10) . ? 
C35 O36 1.354(11) . ? 
O36 C37 1.460(9) . ? 
C37 C38 1.483(10) . ? 
N41 C46 1.32(2) . ? 
N41 C42 1.333(18) . ? 
C42 C43 1.44(2) . ? 
C43 C44 1.323(19) . ? 
C44 C45 1.367(16) . ? 
C45 C46 1.376(19) . ? 
N51 C56 1.35(2) . ? 
N51 C52 1.35(2) . ? 
C52 C53 1.32(2) . ? 
C53 C54 1.42(2) . ? 
C54 C55 1.359(18) . ? 
C55 C56 1.38(2) . ? 
  
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 Ni1 N51 87.6(13) . . ? 
O3 Ni1 O35 86.2(8) . . ? 
N51 Ni1 O35 92.6(8) . . ? 
O3 Ni1 O15 96.0(9) . . ? 
N51 Ni1 O15 96.6(7) . . ? 
O35 Ni1 O15 170.6(12) . . ? 
O3 Ni1 O23 176.8(17) . . ? 
N51 Ni1 O23 89.7(12) . . ? 
O35 Ni1 O23 92.2(9) . . ? 
O15 Ni1 O23 86.0(8) . . ? 
O3 Ni1 N41 90.2(13) . . ? 
N51 Ni1 N41 175.3(9) . . ? 
O35 Ni1 N41 83.1(6) . . ? 
O15 Ni1 N41 87.8(8) . . ? 
O23 Ni1 N41 92.4(12) . . ? 
C5 N1 N2 104.3(9) . . ? 
C3 N2 N1 113.1(9) . . ? 
C3 N2 C6 126.1(11) . . ? 
N1 N2 C6 120.5(10) . . ? 
O3 C3 N2 125.1(12) . . ? 
O3 C3 C4 131.5(12) . . ? 
N2 C3 C4 103.4(9) . . ? 
C3 O3 Ni1 118.7(12) . . ? 
C3 C4 C5 106.0(9) . . ? 
C3 C4 C15 126.2(10) . . ? 
C5 C4 C15 127.8(11) . . ? 
N1 C5 C4 112.8(11) . . ? 
N2 C6 C7 113.6(12) . . ? 
C12 C7 C8 119.2(9) . . ? 
C12 C7 C6 119.6(11) . . ? 
C8 C7 C6 121.1(11) . . ? 
C7 C8 C9 119.5(10) . . ? 
C10 C9 C8 121.2(9) . . ? 
C9 C10 O13 115.6(9) . . ? 
C9 C10 C11 120.7(9) . . ? 
O13 C10 C11 123.6(10) . . ? 
C10 C11 C12 117.9(10) . . ? 
C7 C12 C11 121.4(11) . . ? 
C10 O13 C14 116.5(10) . . ? 
O15 C15 O16 119.8(12) . . ? 
O15 C15 C4 122.9(11) . . ? 
O16 C15 C4 113.2(11) . . ? 
C15 O15 Ni1 123.2(11) . . ? 
C15 O16 C17 116.1(8) . . ? 
C18 C17 O16 110.4(8) . . ? 
C25 N21 N22 101.0(10) . . ? 
C23 N22 N21 115.4(9) . . ? 
C23 N22 C26 121.4(11) . . ? 
N21 N22 C26 123.3(11) . . ? 
O23 C23 N22 121.5(11) . . ? 
O23 C23 C24 135.0(11) . . ? 
N22 C23 C24 103.5(9) . . ? 
C23 O23 Ni1 116.4(11) . . ? 
C23 C24 C25 104.6(8) . . ? 
C23 C24 C35 121.2(9) . . ? 
C25 C24 C35 133.5(11) . . ? 
N21 C25 C24 115.3(11) . . ? 
N22 C26 C27 113.4(12) . . ? 
C32 C27 C28 116.6(9) . . ? 
C32 C27 C26 122.9(10) . . ? 
C28 C27 C26 120.5(11) . . ? 
C27 C28 C29 121.3(10) . . ? 
C30 C29 C28 121.6(9) . . ? 
C29 C30 O33 116.5(9) . . ? 
C29 C30 C31 119.2(8) . . ? 
O33 C30 C31 124.3(9) . . ? 
C30 C31 C32 118.6(10) . . ? 
C27 C32 C31 122.6(10) . . ? 
C30 O33 C34 118.7(9) . . ? 
O35 C35 O36 117.9(9) . . ? 
O35 C35 C24 127.2(10) . . ? 
O36 C35 C24 111.8(7) . . ? 
C35 O35 Ni1 123.1(10) . . ? 
C35 O36 C37 117.6(7) . . ? 
O36 C37 C38 111.4(8) . . ? 
C46 N41 C42 121.9(12) . . ? 
C46 N41 Ni1 122.4(10) . . ? 
C42 N41 Ni1 115.6(11) . . ? 
N41 C42 C43 118.7(12) . . ? 
C44 C43 C42 118.1(10) . . ? 
C43 C44 C45 122.0(11) . . ? 
C44 C45 C46 118.6(11) . . ? 
N41 C46 C45 120.7(11) . . ? 
C56 N51 C52 112.5(13) . . ? 
C56 N51 Ni1 121.8(11) . . ? 
C52 N51 Ni1 125.6(13) . . ? 
C53 C52 N51 129.0(13) . . ? 
C52 C53 C54 116.2(10) . . ? 
C55 C54 C53 118.2(10) . . ? 
C54 C55 C56 119.8(12) . . ? 
N51 C56 C55 124.2(11) . . ? 
  
_refine_diff_density_max    0.445 
_refine_diff_density_min   -0.279 
_refine_diff_density_rms    0.047 
  
  
  
# start Validation Reply Form
_vrf_PLAT088_57
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.90 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


