# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_210312_mf_4_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2167300'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Yasuda'
;Diffraction and Scattering Division, Japan Synchrotron Radiation Research Institute
Japan
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 Cl N3 Ni S, C6 H14, C H Cl3'
_chemical_formula_sum            'C51 H43 Cl4 N3 Ni S'
_chemical_formula_weight         930.45

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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   11.8089(9)
_cell_length_b                   12.2573(10)
_cell_length_c                   17.3475(15)
_cell_angle_alpha                80.827(3)
_cell_angle_beta                 78.140(3)
_cell_angle_gamma                66.538(3)
_cell_volume                     2245.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      33.82
_exptl_crystal_description       block

_exptl_crystal_colour            brown

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.756
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;


_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus sealed tube'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.391

_diffrn_reflns_number            35077
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         35.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.764
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.764
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.764
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             15737
_reflns_number_gt                10876
_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       
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'

_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle)'

_diffrn_source_type              'INCOATEC I\mS'


_diffrn_radiation_monochromator  'Incoatec Helios multilayer confocal mirror'

_computing_publication_material  'APEX3 v2019.11 (Bruker AXS Inc., 2019)'


_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)+(0.1173P)²+7.4134P] 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         15737
_refine_ls_number_parameters     553
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.2839
_refine_ls_wR_factor_gt          0.2512
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001

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
C1 C 0.3252(4) 1.0589(4) 0.4955(3) 0.0300(9) Uani 1 1 d . . . . .
H1 H 0.4071 1.0513 0.4703 0.036 Uiso 1 1 calc R U . . .
C2 C 0.2510(4) 1.1574(4) 0.5375(3) 0.0330(9) Uani 1 1 d . . . . .
H2 H 0.2824 1.2162 0.5418 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1311(4) 1.1693(4) 0.5732(2) 0.0286(8) Uani 1 1 d . . . . .
H3 H 0.0806 1.2358 0.6027 0.034 Uiso 1 1 calc R U . . .
C4 C 0.0846(4) 1.0852(4) 0.5661(3) 0.0293(8) Uani 1 1 d . . . . .
H4 H 0.0012 1.0952 0.5893 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1597(4) 0.9858(4) 0.5251(2) 0.0258(8) Uani 1 1 d . . . . .
H5 H 0.1277 0.9272 0.5213 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2808(3) 0.9712(3) 0.4897(2) 0.0198(6) Uani 1 1 d . . . . .
C7 C 0.3661(3) 0.8623(3) 0.4490(2) 0.0199(6) Uani 1 1 d . . . . .
C8 C 0.4545(3) 0.7744(3) 0.4927(2) 0.0200(6) Uani 1 1 d . . . . .
C9 C 0.4655(4) 0.7845(3) 0.5716(2) 0.0231(7) Uani 1 1 d . . . . .
H9 H 0.4141 0.8482 0.6033 0.028 Uiso 1 1 calc R U . . .
C10 C 0.5631(4) 0.6858(4) 0.5928(2) 0.0246(7) Uani 1 1 d . . . . .
H10 H 0.5936 0.6682 0.6418 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6116(3) 0.6128(3) 0.5269(2) 0.0200(6) Uani 1 1 d . . . . .
C12 C 0.7148(4) 0.5039(3) 0.5262(2) 0.0218(7) Uani 1 1 d . . . . .
C13 C 0.7906(4) 0.4697(4) 0.5914(2) 0.0254(8) Uani 1 1 d . . . . .
C14 C 0.8536(5) 0.5379(5) 0.6045(3) 0.0415(11) Uani 1 1 d . . . . .
H14 H 0.8490 0.6086 0.5712 0.050 Uiso 1 1 calc R U . . .
C15 C 0.9232(6) 0.5033(6) 0.6657(3) 0.0478(13) Uani 1 1 d . . . . .
H15 H 0.9685 0.5490 0.6728 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9274(4) 0.4045(5) 0.7157(3) 0.0379(11) Uani 1 1 d . . . . .
H16 H 0.9741 0.3826 0.7581 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8640(4) 0.3363(4) 0.7049(2) 0.0317(9) Uani 1 1 d . . . . .
H17 H 0.8659 0.2682 0.7403 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7972(4) 0.3673(4) 0.6421(2) 0.0268(8) Uani 1 1 d . . . . .
H18 H 0.7560 0.3186 0.6336 0.032 Uiso 1 1 calc R U . . .
C19 C 0.7521(4) 0.4254(3) 0.4680(2) 0.0243(7) Uani 1 1 d . . . . .
C20 C 0.8686(4) 0.3314(4) 0.4495(2) 0.0258(8) Uani 1 1 d . . . . .
H20 H 0.9323 0.3021 0.4818 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8792(4) 0.2872(4) 0.3789(2) 0.0256(8) Uani 1 1 d . . . . .
H21 H 0.9505 0.2234 0.3572 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7714(4) 0.3479(4) 0.3431(2) 0.0251(8) Uani 1 1 d . . . . .
C23 C 0.7551(4) 0.3431(3) 0.2663(2) 0.0235(7) Uani 1 1 d . . . . .
C24 C 0.8468(3) 0.2391(3) 0.2231(2) 0.0237(7) Uani 1 1 d . . . . .
C25 C 0.8555(4) 0.1246(4) 0.2533(3) 0.0310(9) Uani 1 1 d . . . . .
H25 H 0.8040 0.1137 0.3013 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9383(5) 0.0261(4) 0.2145(3) 0.0379(11) Uani 1 1 d . . . . .
H26 H 0.9424 -0.0516 0.2355 0.045 Uiso 1 1 calc R U . . .
C27 C 1.0150(4) 0.0405(4) 0.1452(3) 0.0367(11) Uani 1 1 d . . . . .
H27 H 1.0716 -0.0271 0.1185 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0092(5) 0.1525(5) 0.1151(3) 0.0430(12) Uani 1 1 d . . . . .
H28 H 1.0632 0.1621 0.0680 0.052 Uiso 1 1 calc R U . . .
C29 C 0.9244(5) 0.2531(4) 0.1530(3) 0.0367(10) Uani 1 1 d . . . . .
H29 H 0.9196 0.3306 0.1311 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6608(4) 0.4306(4) 0.2274(2) 0.0267(8) Uani 1 1 d . . . . .
C31 C 0.6415(4) 0.4247(4) 0.1493(2) 0.0305(9) Uani 1 1 d . . . . .
H31 H 0.6846 0.3589 0.1181 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5516(4) 0.5289(4) 0.1278(2) 0.0284(8) Uani 1 1 d . . . . .
H32 H 0.5219 0.5494 0.0785 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5090(4) 0.6029(3) 0.1921(2) 0.0252(7) Uani 1 1 d . . . . .
C34 C 0.4176(4) 0.7188(3) 0.1921(2) 0.0230(7) Uani 1 1 d . . . . .
C35 C 0.3572(4) 0.7692(4) 0.1195(2) 0.0239(7) Uani 1 1 d . . . . .
C36 C 0.2869(4) 0.7161(4) 0.0966(2) 0.0288(8) Uani 1 1 d . . . . .
H36 H 0.2763 0.6485 0.1274 0.035 Uiso 1 1 calc R U . . .
C37 C 0.2315(4) 0.7613(5) 0.0287(3) 0.0368(11) Uani 1 1 d . . . . .
H37 H 0.1826 0.7251 0.0136 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2480(5) 0.8587(5) -0.0167(3) 0.0389(11) Uani 1 1 d . . . . .
H38 H 0.2121 0.8884 -0.0637 0.047 Uiso 1 1 calc R U . . .
C39 C 0.3172(5) 0.9135(5) 0.0066(3) 0.0396(11) Uani 1 1 d . . . . .
H39 H 0.3272 0.9816 -0.0239 0.048 Uiso 1 1 calc R U . . .
C40 C 0.3714(4) 0.8680(4) 0.0746(3) 0.0323(9) Uani 1 1 d . . . . .
H40 H 0.4188 0.9052 0.0904 0.039 Uiso 1 1 calc R U . . .
C41 C 0.3782(4) 0.7925(3) 0.2548(2) 0.0241(7) Uani 1 1 d . . . . .
C42 C 0.2734(4) 0.9057(4) 0.2582(3) 0.0287(8) Uani 1 1 d . . . . .
H42 H 0.2242 0.9456 0.2176 0.034 Uiso 1 1 calc R U . . .
C43 C 0.2585(4) 0.9443(4) 0.3298(2) 0.0260(8) Uani 1 1 d . . . . .
H43 H 0.1969 1.0165 0.3490 0.031 Uiso 1 1 calc R U . . .
C44 C 0.3531(4) 0.8558(3) 0.3717(2) 0.0229(7) Uani 1 1 d . . . . .
N1 N 0.5798(5) 0.5428(3) 0.2525(3) 0.0196(8) Uani 0.840(6) 1 d . . P A 1
S1 S 0.5281(6) 0.5217(6) 0.2811(4) 0.019(2) Uani 0.160(6) 1 d . . P A 2
N2 N 0.705(2) 0.4500(14) 0.3882(10) 0.028(3) Uani 0.260(7) 1 d . . P A 3
S2 S 0.65079(16) 0.43467(12) 0.40764(9) 0.0183(4) Uani 0.740(7) 1 d . . P A 4
N3 N 0.5439(3) 0.6695(3) 0.46595(18) 0.0182(7) Uani 0.935(6) 1 d . . P A 5
S3 S 0.4999(18) 0.6253(14) 0.4676(9) 0.030(6) Uani 0.065(6) 1 d . . P A 6
N4 N 0.4258(3) 0.7641(3) 0.32438(19) 0.0202(7) Uani 0.965(5) 1 d . . P A 7
S4 S 0.386(2) 0.698(3) 0.3528(16) 0.024(9) Uani 0.035(5) 1 d . . P A 8
C45 C 0.6065(11) 0.9841(11) 0.2796(7) 0.103(3) Uiso 1 1 d . . . . .
H45 H 0.6780 1.0089 0.2683 0.155 Uiso 1 1 calc R U . . .
H45A H 0.6365 0.8968 0.2868 0.155 Uiso 1 1 calc R U . . .
H45B H 0.5525 1.0175 0.3280 0.155 Uiso 1 1 calc R U . . .
C46 C 0.5409(15) 1.0245(14) 0.2185(10) 0.149(6) Uiso 1 1 d . . . . .
H46 H 0.5002 0.9682 0.2174 0.179 Uiso 1 1 calc R U . . .
H46A H 0.6023 1.0176 0.1694 0.179 Uiso 1 1 calc R U . . .
C47 C 0.4396(14) 1.1513(13) 0.2132(8) 0.130(5) Uiso 1 1 d D . . . .
H47 H 0.3875 1.1643 0.2660 0.156 Uiso 1 1 calc R U . . .
H47A H 0.4826 1.2081 0.2032 0.156 Uiso 1 1 calc R U . . .
C48 C 0.351(2) 1.1868(19) 0.1530(15) 0.283(14) Uiso 1 1 d D . . . .
H48 H 0.3114 1.1275 0.1620 0.339 Uiso 1 1 calc R U . . .
H48A H 0.4040 1.1756 0.1003 0.339 Uiso 1 1 calc R U . . .
C49 C 0.2444(16) 1.3121(15) 0.1463(10) 0.152(6) Uiso 1 1 d D . . . .
H49 H 0.1810 1.3071 0.1190 0.182 Uiso 1 1 calc R U . . .
H49A H 0.2033 1.3361 0.2001 0.182 Uiso 1 1 calc R U . . .
C50 C 0.2889(17) 1.4020(16) 0.1039(10) 0.165(6) Uiso 1 1 d . . . . .
H50 H 0.3325 1.4237 0.1376 0.248 Uiso 1 1 calc R U . . .
H50A H 0.2179 1.4728 0.0890 0.248 Uiso 1 1 calc R U . . .
H50B H 0.3466 1.3706 0.0561 0.248 Uiso 1 1 calc R U . . .
C51 C 0.8278(6) 0.7110(5) 0.1184(3) 0.0456(12) Uani 1 1 d . . . . .
H51 H 0.7990 0.6890 0.1749 0.055 Uiso 1 1 calc R U . . .
Ni1 Ni 0.57437(4) 0.62381(4) 0.35167(3) 0.01982(13) Uani 1 1 d . . . . .
Cl1 Cl 0.88945(15) 0.82045(14) 0.11517(9) 0.0517(3) Uani 1 1 d . . . . .
Cl2 Cl 0.69987(18) 0.76603(19) 0.06735(14) 0.0746(5) Uani 1 1 d . . . . .
Cl3 Cl 0.9446(3) 0.58448(19) 0.07799(17) 0.0958(8) Uani 1 1 d . . . . .
Cl4 Cl 0.75824(12) 0.64978(14) 0.31277(8) 0.0452(3) Uani 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
C1 C2 1.391(6) . ?
C1 C6 1.395(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.494(5) . ?
C7 C44 1.399(5) . ?
C7 C8 1.413(5) . ?
C8 N3 1.375(4) . ?
C8 C9 1.430(5) . ?
C8 S3 1.788(17) . ?
C9 C10 1.360(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.445(5) . ?
C10 H10 0.9500 . ?
C11 N3 1.382(4) . ?
C11 C12 1.404(5) . ?
C11 S3 1.779(16) . ?
C12 C19 1.389(5) . ?
C12 C13 1.491(5) . ?
C13 C14 1.388(6) . ?
C13 C18 1.398(6) . ?
C14 C15 1.386(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.414(5) . ?
C19 N2 1.541(14) . ?
C19 S2 1.706(4) . ?
C20 C21 1.379(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(5) . ?
C22 N2 1.440(15) . ?
C22 S2 1.712(4) . ?
C23 C30 1.405(5) . ?
C23 C24 1.494(5) . ?
C24 C25 1.388(6) . ?
C24 C29 1.395(6) . ?
C25 C26 1.384(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 N1 1.403(5) . ?
C30 C31 1.436(5) . ?
C30 S1 1.706(7) . ?
C31 C32 1.352(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.432(5) . ?
C32 H32 0.9500 . ?
C33 N1 1.400(5) . ?
C33 C34 1.400(5) . ?
C33 S1 1.702(8) . ?
C34 C41 1.409(5) . ?
C34 C35 1.500(5) . ?
C35 C40 1.381(6) . ?
C35 C36 1.385(6) . ?
C36 C37 1.394(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 N4 1.372(5) . ?
C41 C42 1.445(5) . ?
C41 S4 1.90(3) . ?
C42 C43 1.354(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.439(5) . ?
C43 H43 0.9500 . ?
C44 N4 1.382(5) . ?
C44 S4 1.89(3) . ?
N1 Ni1 2.098(4) . ?
S1 Ni1 2.162(6) . ?
N2 Ni1 2.160(14) . ?
S2 Ni1 2.2602(15) . ?
N3 Ni1 2.067(3) . ?
S3 Ni1 2.023(17) . ?
N4 Ni1 1.985(3) . ?
S4 Ni1 2.04(3) . ?
C45 C46 1.355(17) . ?
C45 H45 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 C47 1.541(19) . ?
C46 H46 0.9900 . ?
C46 H46A 0.9900 . ?
C47 C48 1.520(10) . ?
C47 H47 0.9900 . ?
C47 H47A 0.9900 . ?
C48 C49 1.557(10) . ?
C48 H48 0.9900 . ?
C48 H48A 0.9900 . ?
C49 C50 1.44(2) . ?
C49 H49 0.9900 . ?
C49 H49A 0.9900 . ?
C50 H50 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C51 Cl3 1.745(6) . ?
C51 Cl1 1.752(6) . ?
C51 Cl2 1.752(7) . ?
C51 H51 1.0000 . ?
Ni1 Cl4 2.2695(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
C2 C1 C6 120.8(4) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 121.9(3) . . ?
C1 C6 C7 119.4(3) . . ?
C44 C7 C8 125.6(3) . . ?
C44 C7 C6 118.2(3) . . ?
C8 C7 C6 116.2(3) . . ?
N3 C8 C7 125.8(3) . . ?
N3 C8 C9 110.2(3) . . ?
C7 C8 C9 124.0(3) . . ?
C7 C8 S3 114.6(5) . . ?
C9 C8 S3 115.2(5) . . ?
C10 C9 C8 107.2(3) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
C9 C10 C11 107.0(3) . . ?
C9 C10 H10 126.5 . . ?
C11 C10 H10 126.5 . . ?
N3 C11 C12 127.0(3) . . ?
N3 C11 C10 109.3(3) . . ?
C12 C11 C10 123.6(3) . . ?
C12 C11 S3 115.2(6) . . ?
C10 C11 S3 115.3(7) . . ?
C19 C12 C11 124.1(3) . . ?
C19 C12 C13 117.3(3) . . ?
C11 C12 C13 118.6(3) . . ?
C14 C13 C18 118.6(4) . . ?
C14 C13 C12 121.9(4) . . ?
C18 C13 C12 119.5(4) . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C12 C19 C20 128.8(3) . . ?
C12 C19 N2 126.8(6) . . ?
C20 C19 N2 99.7(7) . . ?
C12 C19 S2 120.3(3) . . ?
C20 C19 S2 110.9(3) . . ?
C21 C20 C19 112.1(3) . . ?
C21 C20 H20 123.9 . . ?
C19 C20 H20 123.9 . . ?
C20 C21 C22 111.9(3) . . ?
C20 C21 H21 124.1 . . ?
C22 C21 H21 124.1 . . ?
C23 C22 C21 128.4(3) . . ?
C23 C22 N2 124.2(6) . . ?
C21 C22 N2 102.7(7) . . ?
C23 C22 S2 120.7(3) . . ?
C21 C22 S2 110.9(3) . . ?
C22 C23 C30 124.2(3) . . ?
C22 C23 C24 117.0(3) . . ?
C30 C23 C24 118.8(3) . . ?
C25 C24 C29 118.6(4) . . ?
C25 C24 C23 119.3(4) . . ?
C29 C24 C23 122.1(4) . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 119.9(5) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N1 C30 C23 127.1(3) . . ?
N1 C30 C31 108.0(3) . . ?
C23 C30 C31 124.5(3) . . ?
C23 C30 S1 119.8(3) . . ?
C31 C30 S1 111.6(3) . . ?
C32 C31 C30 108.4(3) . . ?
C32 C31 H31 125.8 . . ?
C30 C31 H31 125.8 . . ?
C31 C32 C33 108.2(3) . . ?
C31 C32 H32 125.9 . . ?
C33 C32 H32 125.9 . . ?
N1 C33 C34 126.1(3) . . ?
N1 C33 C32 108.4(3) . . ?
C34 C33 C32 125.4(3) . . ?
C34 C33 S1 117.3(3) . . ?
C32 C33 S1 112.3(3) . . ?
C33 C34 C41 125.3(3) . . ?
C33 C34 C35 117.6(3) . . ?
C41 C34 C35 117.1(3) . . ?
C40 C35 C36 119.4(4) . . ?
C40 C35 C34 120.7(4) . . ?
C36 C35 C34 119.9(4) . . ?
C35 C36 C37 120.4(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.9(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 119.9(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C35 C40 C39 120.7(5) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
N4 C41 C34 125.6(3) . . ?
N4 C41 C42 109.6(3) . . ?
C34 C41 C42 124.6(3) . . ?
C34 C41 S4 109.8(8) . . ?
C42 C41 S4 113.0(8) . . ?
C43 C42 C41 107.2(3) . . ?
C43 C42 H42 126.4 . . ?
C41 C42 H42 126.4 . . ?
C42 C43 C44 107.3(3) . . ?
C42 C43 H43 126.4 . . ?
C44 C43 H43 126.4 . . ?
N4 C44 C7 126.2(3) . . ?
N4 C44 C43 109.5(3) . . ?
C7 C44 C43 124.3(3) . . ?
C7 C44 S4 111.3(9) . . ?
C43 C44 S4 113.6(9) . . ?
C33 N1 C30 107.0(3) . . ?
C33 N1 Ni1 123.2(3) . . ?
C30 N1 Ni1 129.3(3) . . ?
C33 S1 C30 82.7(4) . . ?
C33 S1 Ni1 105.9(4) . . ?
C30 S1 Ni1 109.9(4) . . ?
C22 N2 C19 109.6(9) . . ?
C22 N2 Ni1 128.6(8) . . ?
C19 N2 Ni1 121.4(8) . . ?
C19 S2 C22 90.9(2) . . ?
C19 S2 Ni1 108.83(15) . . ?
C22 S2 Ni1 109.50(16) . . ?
C8 N3 C11 106.3(3) . . ?
C8 N3 Ni1 123.9(2) . . ?
C11 N3 Ni1 129.5(2) . . ?
C11 S3 C8 76.4(7) . . ?
C11 S3 Ni1 110.8(10) . . ?
C8 S3 Ni1 106.4(8) . . ?
C41 N4 C44 106.5(3) . . ?
C41 N4 Ni1 127.6(2) . . ?
C44 N4 Ni1 125.8(2) . . ?
C44 S4 C41 71.4(12) . . ?
C44 S4 Ni1 100.2(12) . . ?
C41 S4 Ni1 100.5(12) . . ?
C46 C45 H45 109.5 . . ?
C46 C45 H45A 109.5 . . ?
H45 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C45 C46 C47 121.3(14) . . ?
C45 C46 H46 107.0 . . ?
C47 C46 H46 107.0 . . ?
C45 C46 H46A 107.0 . . ?
C47 C46 H46A 107.0 . . ?
H46 C46 H46A 106.7 . . ?
C48 C47 C46 120.2(13) . . ?
C48 C47 H47 107.3 . . ?
C46 C47 H47 107.3 . . ?
C48 C47 H47A 107.3 . . ?
C46 C47 H47A 107.3 . . ?
H47 C47 H47A 106.9 . . ?
C47 C48 C49 122.8(17) . . ?
C47 C48 H48 106.6 . . ?
C49 C48 H48 106.6 . . ?
C47 C48 H48A 106.6 . . ?
C49 C48 H48A 106.6 . . ?
H48 C48 H48A 106.6 . . ?
C50 C49 C48 112.5(18) . . ?
C50 C49 H49 109.1 . . ?
C48 C49 H49 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49A 109.1 . . ?
H49 C49 H49A 107.8 . . ?
C49 C50 H50 109.5 . . ?
C49 C50 H50A 109.5 . . ?
H50 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Cl3 C51 Cl1 109.2(4) . . ?
Cl3 C51 Cl2 111.0(3) . . ?
Cl1 C51 Cl2 110.4(3) . . ?
Cl3 C51 H51 108.7 . . ?
Cl1 C51 H51 108.7 . . ?
Cl2 C51 H51 108.7 . . ?
N4 Ni1 Cl4 114.35(12) . . ?
S3 Ni1 Cl4 119.2(5) . . ?
S4 Ni1 Cl4 145.9(9) . . ?
N3 Ni1 Cl4 96.47(11) . . ?
N1 Ni1 Cl4 97.54(17) . . ?
N2 Ni1 Cl4 79.2(7) . . ?
S1 Ni1 Cl4 118.1(2) . . ?
S2 Ni1 Cl4 98.03(7) . . ?

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
C6 C1 C2 C3 -0.9(7) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C2 C3 C4 C5 2.1(7) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C4 C5 C6 C7 176.6(4) . . . . ?
C2 C1 C6 C5 1.7(6) . . . . ?
C2 C1 C6 C7 -175.6(4) . . . . ?
C5 C6 C7 C44 80.9(5) . . . . ?
C1 C6 C7 C44 -101.8(5) . . . . ?
C5 C6 C7 C8 -99.7(4) . . . . ?
C1 C6 C7 C8 77.6(5) . . . . ?
C44 C7 C8 N3 1.4(7) . . . . ?
C6 C7 C8 N3 -178.0(4) . . . . ?
C44 C7 C8 C9 179.6(4) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C44 C7 C8 S3 -29.5(9) . . . . ?
C6 C7 C8 S3 151.2(8) . . . . ?
N3 C8 C9 C10 0.8(5) . . . . ?
C7 C8 C9 C10 -177.7(4) . . . . ?
S3 C8 C9 C10 31.5(8) . . . . ?
C8 C9 C10 C11 -1.1(5) . . . . ?
C9 C10 C11 N3 1.1(5) . . . . ?
C9 C10 C11 C12 178.8(4) . . . . ?
C9 C10 C11 S3 -29.7(7) . . . . ?
N3 C11 C12 C19 -11.7(7) . . . . ?
C10 C11 C12 C19 171.0(4) . . . . ?
S3 C11 C12 C19 19.6(9) . . . . ?
N3 C11 C12 C13 167.9(4) . . . . ?
C10 C11 C12 C13 -9.5(6) . . . . ?
S3 C11 C12 C13 -160.9(7) . . . . ?
C19 C12 C13 C14 117.8(5) . . . . ?
C11 C12 C13 C14 -61.7(6) . . . . ?
C19 C12 C13 C18 -63.3(5) . . . . ?
C11 C12 C13 C18 117.1(4) . . . . ?
C18 C13 C14 C15 1.1(8) . . . . ?
C12 C13 C14 C15 180.0(5) . . . . ?
C13 C14 C15 C16 -2.4(9) . . . . ?
C14 C15 C16 C17 1.3(9) . . . . ?
C15 C16 C17 C18 1.0(7) . . . . ?
C16 C17 C18 C13 -2.2(6) . . . . ?
C14 C13 C18 C17 1.1(6) . . . . ?
C12 C13 C18 C17 -177.8(4) . . . . ?
C11 C12 C19 C20 161.9(4) . . . . ?
C13 C12 C19 C20 -17.6(7) . . . . ?
C11 C12 C19 N2 11.2(14) . . . . ?
C13 C12 C19 N2 -168.3(13) . . . . ?
C11 C12 C19 S2 -18.5(6) . . . . ?
C13 C12 C19 S2 161.9(3) . . . . ?
C12 C19 C20 C21 -168.6(4) . . . . ?
N2 C19 C20 C21 -12.1(10) . . . . ?
S2 C19 C20 C21 11.8(5) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C23 167.9(5) . . . . ?
C20 C21 C22 N2 12.1(11) . . . . ?
C20 C21 C22 S2 -12.7(5) . . . . ?
C21 C22 C23 C30 -159.8(5) . . . . ?
N2 C22 C23 C30 -8.7(15) . . . . ?
S2 C22 C23 C30 20.9(6) . . . . ?
C21 C22 C23 C24 18.7(7) . . . . ?
N2 C22 C23 C24 169.8(13) . . . . ?
S2 C22 C23 C24 -160.6(3) . . . . ?
C22 C23 C24 C25 61.6(6) . . . . ?
C30 C23 C24 C25 -119.8(5) . . . . ?
C22 C23 C24 C29 -118.5(5) . . . . ?
C30 C23 C24 C29 60.1(6) . . . . ?
C29 C24 C25 C26 -0.7(7) . . . . ?
C23 C24 C25 C26 179.2(4) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C25 C26 C27 C28 0.2(7) . . . . ?
C26 C27 C28 C29 -1.3(8) . . . . ?
C25 C24 C29 C28 -0.4(7) . . . . ?
C23 C24 C29 C28 179.7(4) . . . . ?
C27 C28 C29 C24 1.4(8) . . . . ?
C22 C23 C30 N1 9.6(8) . . . . ?
C24 C23 C30 N1 -168.9(5) . . . . ?
C22 C23 C30 C31 -178.2(5) . . . . ?
C24 C23 C30 C31 3.3(7) . . . . ?
C22 C23 C30 S1 -22.8(7) . . . . ?
C24 C23 C30 S1 158.7(5) . . . . ?
N1 C30 C31 C32 -0.4(6) . . . . ?
C23 C30 C31 C32 -173.8(5) . . . . ?
S1 C30 C31 C32 29.0(6) . . . . ?
C30 C31 C32 C33 -1.4(6) . . . . ?
C31 C32 C33 N1 2.7(6) . . . . ?
C31 C32 C33 C34 178.8(5) . . . . ?
C31 C32 C33 S1 -26.8(6) . . . . ?
N1 C33 C34 C41 -2.8(8) . . . . ?
C32 C33 C34 C41 -178.3(5) . . . . ?
S1 C33 C34 C41 28.6(7) . . . . ?
N1 C33 C34 C35 176.8(5) . . . . ?
C32 C33 C34 C35 1.3(7) . . . . ?
S1 C33 C34 C35 -151.9(4) . . . . ?
C33 C34 C35 C40 -116.3(5) . . . . ?
C41 C34 C35 C40 63.3(5) . . . . ?
C33 C34 C35 C36 63.3(5) . . . . ?
C41 C34 C35 C36 -117.1(4) . . . . ?
C40 C35 C36 C37 0.4(6) . . . . ?
C34 C35 C36 C37 -179.2(4) . . . . ?
C35 C36 C37 C38 0.8(6) . . . . ?
C36 C37 C38 C39 -1.6(7) . . . . ?
C37 C38 C39 C40 1.3(7) . . . . ?
C36 C35 C40 C39 -0.7(6) . . . . ?
C34 C35 C40 C39 178.9(4) . . . . ?
C38 C39 C40 C35 -0.2(7) . . . . ?
C33 C34 C41 N4 2.3(7) . . . . ?
C35 C34 C41 N4 -177.3(4) . . . . ?
C33 C34 C41 C42 -171.9(4) . . . . ?
C35 C34 C41 C42 8.5(7) . . . . ?
C33 C34 C41 S4 -32.9(10) . . . . ?
C35 C34 C41 S4 147.5(9) . . . . ?
N4 C41 C42 C43 -0.2(5) . . . . ?
C34 C41 C42 C43 174.8(4) . . . . ?
S4 C41 C42 C43 36.9(10) . . . . ?
C41 C42 C43 C44 -0.2(5) . . . . ?
C8 C7 C44 N4 -1.4(7) . . . . ?
C6 C7 C44 N4 178.0(4) . . . . ?
C8 C7 C44 C43 177.1(4) . . . . ?
C6 C7 C44 C43 -3.5(6) . . . . ?
C8 C7 C44 S4 35.2(10) . . . . ?
C6 C7 C44 S4 -145.4(9) . . . . ?
C42 C43 C44 N4 0.5(5) . . . . ?
C42 C43 C44 C7 -178.2(4) . . . . ?
C42 C43 C44 S4 -37.1(10) . . . . ?
C34 C33 N1 C30 -179.0(5) . . . . ?
C32 C33 N1 C30 -2.9(6) . . . . ?
C34 C33 N1 Ni1 -6.5(8) . . . . ?
C32 C33 N1 Ni1 169.6(4) . . . . ?
C23 C30 N1 C33 175.2(5) . . . . ?
C31 C30 N1 C33 2.0(6) . . . . ?
C23 C30 N1 Ni1 3.3(9) . . . . ?
C31 C30 N1 Ni1 -169.9(4) . . . . ?
C34 C33 S1 C30 -167.4(4) . . . . ?
C32 C33 S1 C30 36.0(5) . . . . ?
C34 C33 S1 Ni1 -58.6(5) . . . . ?
C32 C33 S1 Ni1 144.8(3) . . . . ?
C23 C30 S1 C33 165.0(4) . . . . ?
C31 C30 S1 C33 -36.6(5) . . . . ?
C23 C30 S1 Ni1 60.7(6) . . . . ?
C31 C30 S1 Ni1 -140.9(4) . . . . ?
C23 C22 N2 C19 -176.8(8) . . . . ?
C21 C22 N2 C19 -19.7(17) . . . . ?
C23 C22 N2 Ni1 -4(3) . . . . ?
C21 C22 N2 Ni1 152.7(16) . . . . ?
C12 C19 N2 C22 177.0(8) . . . . ?
C20 C19 N2 C22 19.7(17) . . . . ?
C12 C19 N2 Ni1 4(2) . . . . ?
C20 C19 N2 Ni1 -153.3(13) . . . . ?
C12 C19 S2 C22 164.3(4) . . . . ?
C20 C19 S2 C22 -16.1(4) . . . . ?
C12 C19 S2 Ni1 53.3(4) . . . . ?
C20 C19 S2 Ni1 -127.1(3) . . . . ?
C23 C22 S2 C19 -164.1(4) . . . . ?
C21 C22 S2 C19 16.5(4) . . . . ?
C23 C22 S2 Ni1 -53.7(4) . . . . ?
C21 C22 S2 Ni1 126.8(3) . . . . ?
C7 C8 N3 C11 178.4(4) . . . . ?
C9 C8 N3 C11 -0.1(5) . . . . ?
C7 C8 N3 Ni1 4.3(6) . . . . ?
C9 C8 N3 Ni1 -174.2(3) . . . . ?
C12 C11 N3 C8 -178.2(4) . . . . ?
C10 C11 N3 C8 -0.6(5) . . . . ?
C12 C11 N3 Ni1 -4.6(6) . . . . ?
C10 C11 N3 Ni1 173.0(3) . . . . ?
C12 C11 S3 C8 -168.2(4) . . . . ?
C10 C11 S3 C8 37.8(8) . . . . ?
C12 C11 S3 Ni1 -65.6(9) . . . . ?
C10 C11 S3 Ni1 140.5(6) . . . . ?
C7 C8 S3 C11 167.7(4) . . . . ?
C9 C8 S3 C11 -38.7(8) . . . . ?
C7 C8 S3 Ni1 59.6(10) . . . . ?
C9 C8 S3 Ni1 -146.8(5) . . . . ?
C34 C41 N4 C44 -174.4(4) . . . . ?
C42 C41 N4 C44 0.5(5) . . . . ?
C34 C41 N4 Ni1 8.3(7) . . . . ?
C42 C41 N4 Ni1 -176.7(3) . . . . ?
C7 C44 N4 C41 178.1(4) . . . . ?
C43 C44 N4 C41 -0.6(5) . . . . ?
C7 C44 N4 Ni1 -4.6(6) . . . . ?
C43 C44 N4 Ni1 176.7(3) . . . . ?
C7 C44 S4 C41 -168.6(4) . . . . ?
C43 C44 S4 C41 45.2(9) . . . . ?
C7 C44 S4 Ni1 -70.8(11) . . . . ?
C43 C44 S4 Ni1 142.9(8) . . . . ?
C34 C41 S4 C44 171.0(5) . . . . ?
C42 C41 S4 C44 -45.0(9) . . . . ?
C34 C41 S4 Ni1 73.7(11) . . . . ?
C42 C41 S4 Ni1 -142.3(7) . . . . ?
C45 C46 C47 C48 -168.8(19) . . . . ?
C46 C47 C48 C49 178.1(19) . . . . ?
C47 C48 C49 C50 80(3) . . . . ?

_refine_diff_density_max         2.513
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.151



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf-7-1_a
_database_code_depnum_ccdc_archive 'CCDC 2167301'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Yasuda'
;Diffraction and Scattering Division, Japan Synchrotron Radiation Research Institute
Japan
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 Cl N3 Ni S, C4 H8 O'
_chemical_formula_sum            'C48 H36 Cl N3 Ni O S'
_chemical_formula_weight         797.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0552 0.0528 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2300 0.4091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0443 0.0407 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.864(3)
_cell_length_b                   23.185(4)
_cell_length_c                   21.949(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7564(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    215930
_cell_measurement_theta_min      1.019
_cell_measurement_theta_max      15.496

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.164
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8503
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4125
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'BL02B1 beamline SPring-8'
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            215930
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.019
_diffrn_reflns_theta_max         15.496
_diffrn_reflns_theta_full        14.330
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8587
_reflns_number_gt                8387
_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0344P)²+11.3877P] 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         8587
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
C1 C 0.75551(14) 0.42064(9) 0.34177(10) 0.0248(4) Uani 1 1 d . . . . .
H1 H 0.7716 0.4089 0.3818 0.030 Uiso 1 1 calc R U . . .
C2 C 0.82023(15) 0.41988(9) 0.29535(12) 0.0316(5) Uani 1 1 d . . . . .
H2 H 0.8797 0.4071 0.3039 0.038 Uiso 1 1 calc R U . . .
C3 C 0.79753(16) 0.43782(10) 0.23663(11) 0.0330(5) Uani 1 1 d . . . . .
H3 H 0.8414 0.4371 0.2051 0.040 Uiso 1 1 calc R U . . .
C4 C 0.71017(16) 0.45686(9) 0.22416(10) 0.0296(5) Uani 1 1 d . . . . .
H4 H 0.6951 0.4697 0.1844 0.035 Uiso 1 1 calc R U . . .
C5 C 0.64483(15) 0.45707(8) 0.27017(9) 0.0239(4) Uani 1 1 d . . . . .
H5 H 0.5854 0.4696 0.2613 0.029 Uiso 1 1 calc R U . . .
C6 C 0.66688(13) 0.43872(8) 0.32964(9) 0.0201(4) Uani 1 1 d . . . . .
C7 C 0.59739(12) 0.43605(8) 0.37876(8) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.59425(12) 0.38583(8) 0.41495(8) 0.0173(3) Uani 1 1 d . . . . .
C9 C 0.62768(13) 0.32942(8) 0.40420(9) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.6676 0.3204 0.3718 0.025 Uiso 1 1 calc R U . . .
C10 C 0.59660(13) 0.28879(8) 0.44544(9) 0.0199(4) Uani 1 1 d . . . . .
H10 H 0.6137 0.2493 0.4440 0.024 Uiso 1 1 calc R U . . .
C11 C 0.53707(12) 0.31121(7) 0.48991(8) 0.0159(3) Uani 1 1 d . . . . .
C12 C 0.48076(12) 0.28300(8) 0.53201(8) 0.0152(3) Uani 1 1 d . . . . .
C13 C 0.50304(12) 0.22194(7) 0.54822(8) 0.0155(3) Uani 1 1 d . . . . .
C14 C 0.43679(13) 0.17873(8) 0.54955(9) 0.0191(4) Uani 1 1 d . . . . .
H14 H 0.3766 0.1878 0.5386 0.023 Uiso 1 1 calc R U . . .
C15 C 0.45910(14) 0.12246(8) 0.56688(9) 0.0229(4) Uani 1 1 d . . . . .
H15 H 0.4137 0.0937 0.5684 0.027 Uiso 1 1 calc R U . . .
C16 C 0.54776(15) 0.10823(8) 0.58197(9) 0.0243(4) Uani 1 1 d . . . . .
H16 H 0.5623 0.0700 0.5940 0.029 Uiso 1 1 calc R U . . .
C17 C 0.61473(13) 0.15007(9) 0.57934(9) 0.0226(4) Uani 1 1 d . . . . .
H17 H 0.6753 0.1404 0.5887 0.027 Uiso 1 1 calc R U . . .
C18 C 0.59231(13) 0.20652(8) 0.56277(9) 0.0187(4) Uani 1 1 d . . . . .
H18 H 0.6381 0.2351 0.5613 0.022 Uiso 1 1 calc R U . . .
C19 C 0.40246(12) 0.30888(8) 0.55731(8) 0.0157(3) Uani 1 1 d . . . . .
C20 C 0.35299(13) 0.28439(8) 0.60849(8) 0.0188(4) Uani 1 1 d . . . . .
H20 H 0.3688 0.2509 0.6310 0.023 Uiso 1 1 calc R U . . .
C21 C 0.27993(13) 0.31850(8) 0.61805(8) 0.0184(4) Uani 1 1 d . . . . .
H21 H 0.2351 0.3134 0.6484 0.022 Uiso 1 1 calc R U . . .
C22 C 0.28369(12) 0.36438(7) 0.57287(8) 0.0151(3) Uani 1 1 d . . . . .
C23 C 0.21653(12) 0.40662(7) 0.56604(8) 0.0156(3) Uani 1 1 d . . . . .
C24 C 0.13729(12) 0.40639(7) 0.60891(8) 0.0157(3) Uani 1 1 d . . . . .
C25 C 0.14289(13) 0.43646(8) 0.66417(9) 0.0205(4) Uani 1 1 d . . . . .
H25 H 0.1982 0.4535 0.6761 0.025 Uiso 1 1 calc R U . . .
C26 C 0.06728(14) 0.44146(9) 0.70178(9) 0.0242(4) Uani 1 1 d . . . . .
H26 H 0.0713 0.4622 0.7390 0.029 Uiso 1 1 calc R U . . .
C27 C -0.01387(13) 0.41607(9) 0.68483(9) 0.0230(4) Uani 1 1 d . . . . .
H27 H -0.0652 0.4196 0.7103 0.028 Uiso 1 1 calc R U . . .
C28 C -0.01954(13) 0.38542(9) 0.63034(9) 0.0217(4) Uani 1 1 d . . . . .
H28 H -0.0746 0.3676 0.6190 0.026 Uiso 1 1 calc R U . . .
C29 C 0.05571(13) 0.38074(8) 0.59214(9) 0.0187(4) Uani 1 1 d . . . . .
H29 H 0.0513 0.3601 0.5548 0.022 Uiso 1 1 calc R U . . .
C30 C 0.21683(12) 0.45166(8) 0.52274(8) 0.0170(3) Uani 1 1 d . . . . .
C31 C 0.14493(13) 0.49297(8) 0.51490(9) 0.0189(4) Uani 1 1 d . . . . .
H31 H 0.0892 0.4934 0.5361 0.023 Uiso 1 1 calc R U . . .
C32 C 0.17185(13) 0.53114(8) 0.47144(9) 0.0193(4) Uani 1 1 d . . . . .
H32 H 0.1381 0.5628 0.4561 0.023 Uiso 1 1 calc R U . . .
C33 C 0.26182(12) 0.51441(8) 0.45289(8) 0.0171(3) Uani 1 1 d . . . . .
C34 C 0.31791(12) 0.54611(7) 0.41346(8) 0.0156(3) Uani 1 1 d . . . . .
C35 C 0.28185(12) 0.60210(8) 0.38922(9) 0.0168(3) Uani 1 1 d . . . . .
C36 C 0.27038(13) 0.60998(8) 0.32624(9) 0.0210(4) Uani 1 1 d . . . . .
H36 H 0.2859 0.5799 0.2988 0.025 Uiso 1 1 calc R U . . .
C37 C 0.23615(14) 0.66210(9) 0.30364(10) 0.0260(4) Uani 1 1 d . . . . .
H37 H 0.2291 0.6672 0.2610 0.031 Uiso 1 1 calc R U . . .
C38 C 0.21245(13) 0.70643(9) 0.34333(10) 0.0260(4) Uani 1 1 d . . . . .
H38 H 0.1892 0.7417 0.3278 0.031 Uiso 1 1 calc R U . . .
C39 C 0.22291(13) 0.69888(8) 0.40586(10) 0.0231(4) Uani 1 1 d . . . . .
H39 H 0.2064 0.7289 0.4331 0.028 Uiso 1 1 calc R U . . .
C40 C 0.25777(12) 0.64706(8) 0.42872(9) 0.0193(4) Uani 1 1 d . . . . .
H40 H 0.2652 0.6423 0.4714 0.023 Uiso 1 1 calc R U . . .
C41 C 0.40719(12) 0.53051(7) 0.39748(8) 0.0149(3) Uani 1 1 d . . . . .
C42 C 0.46825(13) 0.56801(8) 0.36433(8) 0.0177(3) Uani 1 1 d . . . . .
H42 H 0.4562 0.6062 0.3509 0.021 Uiso 1 1 calc R U . . .
C43 C 0.54558(13) 0.53820(8) 0.35619(8) 0.0183(4) Uani 1 1 d . . . . .
H43 H 0.5982 0.5517 0.3362 0.022 Uiso 1 1 calc R U . . .
C44 C 0.53340(12) 0.48161(8) 0.38372(8) 0.0163(3) Uani 1 1 d . . . . .
N1 N 0.35987(10) 0.35867(6) 0.53710(7) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.28567(11) 0.46443(7) 0.48312(7) 0.0171(3) Uani 1 1 d . . . . .
N3 N 0.44894(10) 0.47887(6) 0.41103(7) 0.0146(3) Uani 1 1 d . . . . .
S1 S 0.53546(3) 0.38651(2) 0.48359(2) 0.01625(10) Uani 1 1 d . . . . .
Cl1 Cl 0.36161(3) 0.34848(2) 0.38738(2) 0.02142(10) Uani 1 1 d . . . . .
Ni1 Ni 0.38904(2) 0.41361(2) 0.46361(2) 0.01454(7) Uani 1 1 d . . . . .
C45 C 0.4318(11) 0.7237(6) 0.2169(7) 0.045(4) Uani 0.553(16) 1 d . . P A 2
H44 H 0.4199 0.6819 0.2217 0.054 Uiso 0.553(16) 1 calc R U P A 2
H45 H 0.4598 0.7302 0.1766 0.054 Uiso 0.553(16) 1 calc R U P A 2
C46 C 0.5025(5) 0.7608(3) 0.2338(6) 0.046(2) Uani 0.447(16) 1 d . . P A 1
H46 H 0.5476 0.7424 0.2607 0.055 Uiso 0.447(16) 1 calc R U P A 1
H47 H 0.5306 0.7702 0.1941 0.055 Uiso 0.447(16) 1 calc R U P A 1
C47 C 0.4606(7) 0.8140(6) 0.2635(7) 0.036(3) Uani 0.447(16) 1 d . . P A 1
H48 H 0.4831 0.8187 0.3057 0.043 Uiso 0.447(16) 1 calc R U P A 1
H49 H 0.4755 0.8491 0.2400 0.043 Uiso 0.447(16) 1 calc R U P A 1
C48 C 0.3605(5) 0.8038(4) 0.2636(4) 0.015(2) Uani 0.447(16) 1 d . . P A 1
H50 H 0.3393 0.7935 0.3049 0.018 Uiso 0.447(16) 1 calc R U P A 1
H51 H 0.3281 0.8388 0.2498 0.018 Uiso 0.447(16) 1 calc R U P A 1
O1 O 0.34618(11) 0.75738(7) 0.22237(7) 0.0315(3) Uani 1 1 d . . . . .
C49 C 0.4902(5) 0.7440(5) 0.2649(4) 0.063(3) Uani 0.553(16) 1 d . . P A 2
H52 H 0.5541 0.7368 0.2550 0.075 Uiso 0.553(16) 1 calc R U P A 2
H53 H 0.4756 0.7253 0.3042 0.075 Uiso 0.553(16) 1 calc R U P A 2
C51 C 0.4698(11) 0.8091(8) 0.2669(8) 0.094(6) Uani 0.553(16) 1 d . . P A 2
H54 H 0.4941 0.8299 0.2311 0.112 Uiso 0.553(16) 1 calc R U P A 2
H55 H 0.4911 0.8275 0.3050 0.112 Uiso 0.553(16) 1 calc R U P A 2
C50 C 0.4178(13) 0.7223(8) 0.2258(10) 0.042(4) Uani 0.447(16) 1 d . . P A 1
H56 H 0.4229 0.6990 0.1881 0.050 Uiso 0.447(16) 1 calc R U P A 1
H57 H 0.4115 0.6957 0.2609 0.050 Uiso 0.447(16) 1 calc R U P A 1
C52 C 0.3654(10) 0.8031(6) 0.2648(7) 0.071(5) Uani 0.553(16) 1 d . . P A 2
H58 H 0.3415 0.7935 0.3057 0.085 Uiso 0.553(16) 1 calc R U P A 2
H59 H 0.3375 0.8397 0.2510 0.085 Uiso 0.553(16) 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
C1 C2 1.401(3) . ?
C1 C6 1.408(3) . ?
C2 C3 1.396(4) . ?
C3 C4 1.398(3) . ?
C4 C5 1.401(3) . ?
C5 C6 1.412(3) . ?
C6 C7 1.494(2) . ?
C7 C8 1.410(3) . ?
C7 C44 1.426(3) . ?
C8 C9 1.419(3) . ?
C8 S1 1.7417(18) . ?
C9 C10 1.386(3) . ?
C10 C11 1.416(3) . ?
C11 C12 1.408(2) . ?
C11 S1 1.7514(18) . ?
C12 C19 1.422(2) . ?
C12 C13 1.497(2) . ?
C13 C14 1.405(3) . ?
C13 C18 1.411(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.398(3) . ?
C16 C17 1.391(3) . ?
C17 C18 1.399(3) . ?
C19 N1 1.389(2) . ?
C19 C20 1.458(2) . ?
C20 C21 1.360(3) . ?
C21 C22 1.455(2) . ?
C22 N1 1.384(2) . ?
C22 C23 1.407(2) . ?
C23 C30 1.412(2) . ?
C23 C24 1.508(2) . ?
C24 C29 1.400(3) . ?
C24 C25 1.402(3) . ?
C25 C26 1.399(3) . ?
C26 C27 1.393(3) . ?
C27 C28 1.394(3) . ?
C28 C29 1.402(3) . ?
C30 N2 1.375(2) . ?
C30 C31 1.445(2) . ?
C31 C32 1.361(3) . ?
C32 C33 1.451(3) . ?
C33 N2 1.381(2) . ?
C33 C34 1.409(3) . ?
C34 C41 1.419(2) . ?
C34 C35 1.502(2) . ?
C35 C40 1.402(3) . ?
C35 C36 1.405(3) . ?
C36 C37 1.402(3) . ?
C37 C38 1.393(3) . ?
C38 C39 1.392(3) . ?
C39 C40 1.401(3) . ?
C41 N3 1.381(2) . ?
C41 C42 1.452(2) . ?
C42 C43 1.353(3) . ?
C43 C44 1.456(2) . ?
C44 N3 1.393(2) . ?
N1 Ni1 2.1007(15) . ?
N2 Ni1 1.9831(16) . ?
N3 Ni1 2.1008(15) . ?
S1 Ni1 2.3073(6) . ?
Cl1 Ni1 2.2904(6) . ?
C45 C49 1.443(16) . ?
C45 O1 1.498(16) . ?
C46 C47 1.528(13) . ?
C46 C50 1.552(18) . ?
C47 C48 1.506(12) . ?
C48 O1 1.422(9) . ?
O1 C50 1.34(2) . ?
O1 C52 1.440(14) . ?
C49 C51 1.540(19) . ?
C51 C52 1.559(19) . ?

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
C2 C1 C6 120.6(2) . . ?
C3 C2 C1 120.1(2) . . ?
C2 C3 C4 119.95(19) . . ?
C3 C4 C5 120.2(2) . . ?
C4 C5 C6 120.3(2) . . ?
C1 C6 C5 118.81(18) . . ?
C1 C6 C7 119.88(18) . . ?
C5 C6 C7 121.27(18) . . ?
C8 C7 C44 123.14(16) . . ?
C8 C7 C6 117.61(16) . . ?
C44 C7 C6 119.05(16) . . ?
C7 C8 C9 130.98(17) . . ?
C7 C8 S1 119.76(14) . . ?
C9 C8 S1 109.13(14) . . ?
C10 C9 C8 113.66(17) . . ?
C9 C10 C11 114.14(17) . . ?
C12 C11 C10 130.78(17) . . ?
C12 C11 S1 120.47(14) . . ?
C10 C11 S1 108.65(13) . . ?
C11 C12 C19 123.15(16) . . ?
C11 C12 C13 117.64(16) . . ?
C19 C12 C13 119.15(16) . . ?
C14 C13 C18 118.28(16) . . ?
C14 C13 C12 121.62(16) . . ?
C18 C13 C12 120.10(16) . . ?
C15 C14 C13 120.30(18) . . ?
C16 C15 C14 120.52(18) . . ?
C17 C16 C15 120.00(18) . . ?
C16 C17 C18 119.53(18) . . ?
C17 C18 C13 121.34(17) . . ?
N1 C19 C12 126.77(16) . . ?
N1 C19 C20 109.86(15) . . ?
C12 C19 C20 123.33(16) . . ?
C21 C20 C19 107.18(16) . . ?
C20 C21 C22 106.81(16) . . ?
N1 C22 C23 125.93(16) . . ?
N1 C22 C21 110.36(15) . . ?
C23 C22 C21 123.66(16) . . ?
C22 C23 C30 125.77(16) . . ?
C22 C23 C24 119.04(16) . . ?
C30 C23 C24 115.16(15) . . ?
C29 C24 C25 119.36(17) . . ?
C29 C24 C23 120.95(16) . . ?
C25 C24 C23 119.47(16) . . ?
C26 C25 C24 120.27(18) . . ?
C27 C26 C25 120.21(18) . . ?
C26 C27 C28 119.80(18) . . ?
C27 C28 C29 120.29(18) . . ?
C24 C29 C28 120.06(17) . . ?
N2 C30 C23 125.96(16) . . ?
N2 C30 C31 109.41(16) . . ?
C23 C30 C31 124.60(16) . . ?
C32 C31 C30 107.27(16) . . ?
C31 C32 C33 107.09(16) . . ?
N2 C33 C34 125.51(17) . . ?
N2 C33 C32 109.03(16) . . ?
C34 C33 C32 125.34(16) . . ?
C33 C34 C41 124.90(16) . . ?
C33 C34 C35 117.22(16) . . ?
C41 C34 C35 117.80(16) . . ?
C40 C35 C36 118.73(17) . . ?
C40 C35 C34 120.97(17) . . ?
C36 C35 C34 120.30(16) . . ?
C37 C36 C35 120.30(18) . . ?
C38 C37 C36 120.43(19) . . ?
C39 C38 C37 119.72(18) . . ?
C38 C39 C40 120.13(19) . . ?
C39 C40 C35 120.69(18) . . ?
N3 C41 C34 126.01(16) . . ?
N3 C41 C42 110.25(16) . . ?
C34 C41 C42 123.74(16) . . ?
C43 C42 C41 106.93(16) . . ?
C42 C43 C44 107.45(16) . . ?
N3 C44 C7 126.90(16) . . ?
N3 C44 C43 109.39(15) . . ?
C7 C44 C43 123.58(16) . . ?
C22 N1 C19 105.73(14) . . ?
C22 N1 Ni1 123.11(12) . . ?
C19 N1 Ni1 130.92(12) . . ?
C30 N2 C33 107.06(15) . . ?
C30 N2 Ni1 125.82(12) . . ?
C33 N2 Ni1 126.40(12) . . ?
C41 N3 C44 105.83(14) . . ?
C41 N3 Ni1 123.52(12) . . ?
C44 N3 Ni1 130.65(12) . . ?
C8 S1 C11 93.02(9) . . ?
C8 S1 Ni1 108.14(6) . . ?
C11 S1 Ni1 107.42(6) . . ?
N2 Ni1 N1 91.98(6) . . ?
N2 Ni1 N3 91.10(6) . . ?
N1 Ni1 N3 161.09(6) . . ?
N2 Ni1 Cl1 114.30(5) . . ?
N1 Ni1 Cl1 97.14(5) . . ?
N3 Ni1 Cl1 98.57(4) . . ?
N2 Ni1 S1 148.39(5) . . ?
N1 Ni1 S1 83.32(4) . . ?
N3 Ni1 S1 84.31(4) . . ?
Cl1 Ni1 S1 97.309(19) . . ?
C49 C45 O1 106.4(11) . . ?
C47 C46 C50 100.5(10) . . ?
C48 C47 C46 106.1(9) . . ?
O1 C48 C47 105.4(6) . . ?
C50 O1 C48 107.7(8) . . ?
C52 O1 C45 105.5(8) . . ?
C45 C49 C51 102.9(10) . . ?
C49 C51 C52 96.2(11) . . ?
O1 C50 C46 107.5(12) . . ?
O1 C52 C51 106.4(11) . . ?

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
C6 C1 C2 C3 0.8(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C1 C6 C7 176.48(18) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C7 -177.23(18) . . . . ?
C1 C6 C7 C8 -44.1(3) . . . . ?
C5 C6 C7 C8 133.52(19) . . . . ?
C1 C6 C7 C44 140.94(19) . . . . ?
C5 C6 C7 C44 -41.5(3) . . . . ?
C44 C7 C8 C9 154.6(2) . . . . ?
C6 C7 C8 C9 -20.2(3) . . . . ?
C44 C7 C8 S1 -21.0(3) . . . . ?
C6 C7 C8 S1 164.27(14) . . . . ?
C7 C8 C9 C10 -168.28(19) . . . . ?
S1 C8 C9 C10 7.6(2) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C10 C11 C12 167.90(19) . . . . ?
C9 C10 C11 S1 -8.3(2) . . . . ?
C10 C11 C12 C19 -155.7(2) . . . . ?
S1 C11 C12 C19 20.1(2) . . . . ?
C10 C11 C12 C13 21.4(3) . . . . ?
S1 C11 C12 C13 -162.79(13) . . . . ?
C11 C12 C13 C14 -133.41(19) . . . . ?
C19 C12 C13 C14 43.9(2) . . . . ?
C11 C12 C13 C18 46.7(2) . . . . ?
C19 C12 C13 C18 -136.03(18) . . . . ?
C18 C13 C14 C15 2.1(3) . . . . ?
C12 C13 C14 C15 -177.83(17) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C16 C17 C18 C13 -0.4(3) . . . . ?
C14 C13 C18 C17 -1.3(3) . . . . ?
C12 C13 C18 C17 178.63(17) . . . . ?
C11 C12 C19 N1 13.5(3) . . . . ?
C13 C12 C19 N1 -163.57(17) . . . . ?
C11 C12 C19 C20 -168.76(18) . . . . ?
C13 C12 C19 C20 14.1(3) . . . . ?
N1 C19 C20 C21 1.4(2) . . . . ?
C12 C19 C20 C21 -176.63(17) . . . . ?
C19 C20 C21 C22 0.0(2) . . . . ?
C20 C21 C22 N1 -1.4(2) . . . . ?
C20 C21 C22 C23 176.31(17) . . . . ?
N1 C22 C23 C30 -2.3(3) . . . . ?
C21 C22 C23 C30 -179.56(18) . . . . ?
N1 C22 C23 C24 179.58(16) . . . . ?
C21 C22 C23 C24 2.3(3) . . . . ?
C22 C23 C24 C29 -97.5(2) . . . . ?
C30 C23 C24 C29 84.2(2) . . . . ?
C22 C23 C24 C25 88.0(2) . . . . ?
C30 C23 C24 C25 -90.4(2) . . . . ?
C29 C24 C25 C26 -0.9(3) . . . . ?
C23 C24 C25 C26 173.76(18) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C25 C24 C29 C28 0.2(3) . . . . ?
C23 C24 C29 C28 -174.33(17) . . . . ?
C27 C28 C29 C24 0.7(3) . . . . ?
C22 C23 C30 N2 -5.2(3) . . . . ?
C24 C23 C30 N2 173.01(17) . . . . ?
C22 C23 C30 C31 177.07(18) . . . . ?
C24 C23 C30 C31 -4.7(3) . . . . ?
N2 C30 C31 C32 -1.3(2) . . . . ?
C23 C30 C31 C32 176.77(18) . . . . ?
C30 C31 C32 C33 -1.2(2) . . . . ?
C31 C32 C33 N2 3.3(2) . . . . ?
C31 C32 C33 C34 -172.89(18) . . . . ?
N2 C33 C34 C41 1.8(3) . . . . ?
C32 C33 C34 C41 177.37(17) . . . . ?
N2 C33 C34 C35 -174.90(17) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C33 C34 C35 C40 60.2(2) . . . . ?
C41 C34 C35 C40 -116.70(19) . . . . ?
C33 C34 C35 C36 -118.8(2) . . . . ?
C41 C34 C35 C36 64.3(2) . . . . ?
C40 C35 C36 C37 0.5(3) . . . . ?
C34 C35 C36 C37 179.57(17) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C37 C38 C39 C40 0.5(3) . . . . ?
C38 C39 C40 C35 -0.5(3) . . . . ?
C36 C35 C40 C39 0.0(3) . . . . ?
C34 C35 C40 C39 -179.05(17) . . . . ?
C33 C34 C41 N3 9.1(3) . . . . ?
C35 C34 C41 N3 -174.17(16) . . . . ?
C33 C34 C41 C42 -170.32(17) . . . . ?
C35 C34 C41 C42 6.4(3) . . . . ?
N3 C41 C42 C43 2.0(2) . . . . ?
C34 C41 C42 C43 -178.47(17) . . . . ?
C41 C42 C43 C44 0.5(2) . . . . ?
C8 C7 C44 N3 -17.6(3) . . . . ?
C6 C7 C44 N3 157.10(17) . . . . ?
C8 C7 C44 C43 166.96(18) . . . . ?
C6 C7 C44 C43 -18.3(3) . . . . ?
C42 C43 C44 N3 -2.7(2) . . . . ?
C42 C43 C44 C7 173.38(17) . . . . ?
C23 C22 N1 C19 -175.42(17) . . . . ?
C21 C22 N1 C19 2.18(19) . . . . ?
C23 C22 N1 Ni1 -0.4(2) . . . . ?
C21 C22 N1 Ni1 177.22(12) . . . . ?
C12 C19 N1 C22 175.76(17) . . . . ?
C20 C19 N1 C22 -2.19(19) . . . . ?
C12 C19 N1 Ni1 1.3(3) . . . . ?
C20 C19 N1 Ni1 -176.69(12) . . . . ?
C23 C30 N2 C33 -174.70(18) . . . . ?
C31 C30 N2 C33 3.3(2) . . . . ?
C23 C30 N2 Ni1 14.6(3) . . . . ?
C31 C30 N2 Ni1 -167.42(13) . . . . ?
C34 C33 N2 C30 172.13(17) . . . . ?
C32 C33 N2 C30 -4.0(2) . . . . ?
C34 C33 N2 Ni1 -17.2(3) . . . . ?
C32 C33 N2 Ni1 166.62(13) . . . . ?
C34 C41 N3 C44 176.85(17) . . . . ?
C42 C41 N3 C44 -3.63(19) . . . . ?
C34 C41 N3 Ni1 -3.7(2) . . . . ?
C42 C41 N3 Ni1 175.83(11) . . . . ?
C7 C44 N3 C41 -172.08(17) . . . . ?
C43 C44 N3 C41 3.89(19) . . . . ?
C7 C44 N3 Ni1 8.5(3) . . . . ?
C43 C44 N3 Ni1 -175.52(12) . . . . ?
C7 C8 S1 C11 165.95(16) . . . . ?
C9 C8 S1 C11 -10.48(15) . . . . ?
C7 C8 S1 Ni1 56.51(16) . . . . ?
C9 C8 S1 Ni1 -119.92(12) . . . . ?
C12 C11 S1 C8 -165.96(15) . . . . ?
C10 C11 S1 C8 10.69(15) . . . . ?
C12 C11 S1 Ni1 -55.88(16) . . . . ?
C10 C11 S1 Ni1 120.77(12) . . . . ?
C50 C46 C47 C48 -5.5(15) . . . . ?
C46 C47 C48 O1 -14.9(13) . . . . ?
C47 C48 O1 C50 33.0(13) . . . . ?
C49 C45 O1 C52 11.2(14) . . . . ?
O1 C45 C49 C51 -37.4(15) . . . . ?
C45 C49 C51 C52 46.0(14) . . . . ?
C48 O1 C50 C46 -37.5(16) . . . . ?
C47 C46 C50 O1 25.9(17) . . . . ?
C45 O1 C52 C51 19.3(14) . . . . ?
C49 C51 C52 O1 -39.9(13) . . . . ?

_refine_diff_density_max         1.625
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.063



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ydkr_a
_database_code_depnum_ccdc_archive 'CCDC 2167307'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Yasuda'
;Diffraction and Scattering Division, Japan Synchrotron Radiation Research Institute
Japan
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 Cl N3 Ni S, C11 H5 B F6 N2 O2, H2 O'
_chemical_formula_sum            'C55 H35 B Cl F6 N5 Ni O3 S'
_chemical_formula_weight         1064.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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'
B B 0.0022 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1811 0.2071 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0231 0.0137 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3082 1.4099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1532 0.1619 '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                   12.3536(4)
_cell_length_b                   13.2407(4)
_cell_length_c                   14.7731(5)
_cell_angle_alpha                83.126(3)
_cell_angle_beta                 84.024(3)
_cell_angle_gamma                81.561(3)
_cell_volume                     2363.86(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    18843
_cell_measurement_theta_min      1.783
_cell_measurement_theta_max      29.229

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.834
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.81063
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            18843
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         29.229
_diffrn_reflns_theta_full        29.103
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             8458
_reflns_number_gt                7754
_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+4.5542P] 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         8458
_refine_ls_number_parameters     692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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
C1 C 0.1998(2) 0.4903(2) 0.7353(2) 0.0234(7) Uani 1 1 d . . . . .
H1 H 0.1232 0.4878 0.7479 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2697(3) 0.4557(2) 0.8035(2) 0.0276(7) Uani 1 1 d . . . . .
H2 H 0.2409 0.4305 0.8626 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3812(3) 0.4582(3) 0.7850(2) 0.0305(8) Uani 1 1 d . . . . .
H3 H 0.4291 0.4346 0.8317 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4237(3) 0.4951(3) 0.6989(2) 0.0300(7) Uani 1 1 d . . . . .
H4 H 0.5005 0.4958 0.6862 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3535(2) 0.5309(2) 0.6314(2) 0.0245(7) Uani 1 1 d . . . . .
H5 H 0.3825 0.5574 0.5727 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2405(2) 0.5283(2) 0.6486(2) 0.0198(6) Uani 1 1 d . . . . .
C7 C 0.1629(2) 0.5672(2) 0.5771(2) 0.0194(6) Uani 1 1 d . . . . .
C8 C 0.1894(2) 0.5396(2) 0.48741(19) 0.0175(6) Uani 1 1 d . . . . .
C9 C 0.2771(2) 0.4605(2) 0.4626(2) 0.0194(6) Uani 1 1 d . . . . .
H6 H 0.3264 0.4207 0.5025 0.023 Uiso 1 1 calc R U . . .
C10 C 0.2763(2) 0.4534(2) 0.3730(2) 0.0190(6) Uani 1 1 d . . . . .
H7 H 0.3242 0.4069 0.3380 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1894(2) 0.5290(2) 0.3393(2) 0.0174(6) Uani 1 1 d . . . . .
C12 C 0.1618(2) 0.5430(2) 0.2486(2) 0.0170(6) Uani 1 1 d . . . . .
C13 C 0.2279(2) 0.4753(2) 0.1828(2) 0.0191(6) Uani 1 1 d . . . . .
C14 C 0.3373(2) 0.4857(2) 0.1558(2) 0.0217(6) Uani 1 1 d . . . . .
H8 H 0.3713 0.5348 0.1806 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3969(3) 0.4249(2) 0.0927(2) 0.0268(7) Uani 1 1 d . . . . .
H9 H 0.4712 0.4334 0.0738 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3490(3) 0.3522(2) 0.0575(2) 0.0273(7) Uani 1 1 d . . . . .
H10 H 0.3900 0.3107 0.0143 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2405(3) 0.3399(2) 0.0853(2) 0.0248(7) Uani 1 1 d . . . . .
H11 H 0.2077 0.2888 0.0623 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1801(2) 0.4020(2) 0.1466(2) 0.0220(6) Uani 1 1 d . . . . .
H12 H 0.1052 0.3946 0.1641 0.026 Uiso 1 1 calc R U . . .
C19 C 0.0751(2) 0.6117(2) 0.21457(19) 0.0177(6) Uani 1 1 d . . . . .
C20 C 0.0482(2) 0.6237(2) 0.1206(2) 0.0210(6) Uani 1 1 d . . . . .
H13 H 0.0870 0.5888 0.0720 0.025 Uiso 1 1 calc R U . . .
C21 C -0.0425(2) 0.6939(2) 0.1151(2) 0.0214(6) Uani 1 1 d . . . . .
H14 H -0.0793 0.7176 0.0617 0.026 Uiso 1 1 calc R U . . .
C22 C -0.0731(2) 0.7260(2) 0.2044(2) 0.0192(6) Uani 1 1 d . . . . .
C23 C -0.1690(2) 0.7927(2) 0.2289(2) 0.0221(7) Uani 1 1 d . . . . .
C24 C -0.2380(2) 0.8391(2) 0.1525(2) 0.0213(6) Uani 1 1 d . . . . .
C25 C -0.1945(3) 0.8994(2) 0.0773(2) 0.0254(7) Uani 1 1 d . . . . .
H15 H -0.1211 0.9136 0.0752 0.030 Uiso 1 1 calc R U . . .
C26 C -0.2578(3) 0.9387(2) 0.0061(2) 0.0269(7) Uani 1 1 d . . . . .
H16 H -0.2271 0.9784 -0.0454 0.032 Uiso 1 1 calc R U . . .
C27 C -0.3654(3) 0.9205(2) 0.0095(2) 0.0279(7) Uani 1 1 d . . . . .
H17 H -0.4089 0.9485 -0.0393 0.033 Uiso 1 1 calc R U . . .
C28 C -0.4097(3) 0.8617(2) 0.0837(2) 0.0270(7) Uani 1 1 d . . . . .
H18 H -0.4839 0.8496 0.0861 0.032 Uiso 1 1 calc R U . . .
C29 C -0.3462(2) 0.8201(2) 0.1548(2) 0.0216(6) Uani 1 1 d . . . . .
H19 H -0.3767 0.7786 0.2052 0.026 Uiso 1 1 calc R U . . .
C30 C -0.2069(3) 0.8148(2) 0.3176(2) 0.0274(7) Uani 1 1 d . . . . .
C31 C -0.3024(2) 0.8838(2) 0.3423(2) 0.0237(7) Uani 1 1 d . . . . .
H20 H -0.3512 0.9221 0.3012 0.028 Uiso 1 1 calc R U . . .
C32 C -0.3117(2) 0.8856(2) 0.4334(2) 0.0235(7) Uani 1 1 d . . . . .
H21 H -0.3688 0.9246 0.4677 0.028 Uiso 1 1 calc R U . . .
C33 C -0.2210(2) 0.8188(2) 0.4702(2) 0.0222(7) Uani 1 1 d . . . . .
C34 C -0.1980(2) 0.8084(2) 0.56264(19) 0.0183(6) Uani 1 1 d . . . . .
C35 C -0.2680(2) 0.8749(2) 0.6265(2) 0.0207(6) Uani 1 1 d . . . . .
C36 C -0.3221(3) 0.8312(3) 0.7051(2) 0.0270(7) Uani 1 1 d . . . . .
H22 H -0.3125 0.7588 0.7193 0.032 Uiso 1 1 calc R U . . .
C37 C -0.3904(3) 0.8927(3) 0.7633(2) 0.0322(8) Uani 1 1 d . . . . .
H23 H -0.4276 0.8621 0.8167 0.039 Uiso 1 1 calc R U . . .
C38 C -0.4042(3) 0.9973(3) 0.7440(2) 0.0304(8) Uani 1 1 d . . . . .
H24 H -0.4518 1.0389 0.7836 0.036 Uiso 1 1 calc R U . . .
C39 C -0.3491(3) 1.0423(3) 0.6670(2) 0.0367(9) Uani 1 1 d . . . . .
H25 H -0.3580 1.1149 0.6540 0.044 Uiso 1 1 calc R U . . .
C40 C -0.2807(3) 0.9812(3) 0.6088(2) 0.0304(8) Uani 1 1 d . . . . .
H26 H -0.2421 1.0123 0.5564 0.036 Uiso 1 1 calc R U . . .
C41 C -0.1085(2) 0.7446(2) 0.5971(2) 0.0184(6) Uani 1 1 d . . . . .
C42 C -0.0559(2) 0.7511(2) 0.6760(2) 0.0211(6) Uani 1 1 d . . . . .
H27 H -0.0850 0.7948 0.7217 0.025 Uiso 1 1 calc R U . . .
C43 C 0.0417(2) 0.6875(2) 0.6794(2) 0.0212(6) Uani 1 1 d . . . . .
H28 H 0.0880 0.6827 0.7277 0.025 Uiso 1 1 calc R U . . .
C44 C 0.0667(2) 0.6300(2) 0.6040(2) 0.0213(6) Uani 1 1 d . . . . .
N1 N 0.13682(19) 0.58045(18) 0.41023(16) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.00045(19) 0.67619(18) 0.26417(16) 0.0188(5) Uani 1 1 d . . . . .
N3 N -0.1532(3) 0.7793(4) 0.3975(2) 0.0163(7) Uani 0.796(5) 1 d . . P A 1
S2 S -0.04425(10) 0.64289(12) 0.54264(8) 0.0151(4) Uani 0.796(5) 1 d . . P A 1
Cl1 Cl 0.09208(10) 0.82965(10) 0.42278(10) 0.0223(3) Uani 0.796(5) 1 d . . P A
1
N4 N -0.0206(16) 0.6849(18) 0.5332(14) 0.036(5) Uani 0.204(5) 1 d . . P A 2
S1 S -0.1770(3) 0.7219(5) 0.4007(3) 0.0213(17) Uani 0.204(5) 1 d . . P A 2
Cl2 Cl 0.0514(14) 0.8499(9) 0.3876(9) 0.105(5) Uani 0.204(5) 1 d . . P A 2
Ni1 Ni 0.00461(3) 0.69456(3) 0.39450(2) 0.01722(12) Uani 1 1 d . . . . .
C45 C 0.6672(3) 0.1881(3) 0.4277(3) 0.0440(10) Uani 1 1 d . . . . .
H29 H 0.6740 0.1739 0.4916 0.053 Uiso 1 1 calc R U . . .
C46 C 0.5776(3) 0.2390(3) 0.3880(3) 0.0388(9) Uani 1 1 d . . . . .
C47 C 0.6008(3) 0.2440(2) 0.2941(2) 0.0293(7) Uani 1 1 d . . . . .
C48 C 0.7073(3) 0.1948(3) 0.2772(2) 0.0299(7) Uani 1 1 d . . . . .
C49 C 0.7738(3) 0.1784(2) 0.1935(2) 0.0276(7) Uani 1 1 d . . . . .
C50 C 0.7394(3) 0.2129(2) 0.1086(2) 0.0273(7) Uani 1 1 d . . . . .
H30 H 0.6723 0.2574 0.1024 0.033 Uiso 1 1 calc R U . . .
C51 C 0.8042(3) 0.1816(2) 0.0320(2) 0.0284(7) Uani 1 1 d . . . . .
C52 C 0.7692(3) 0.2012(2) -0.0577(2) 0.0274(7) Uani 1 1 d . . . . .
C53 C 0.6742(3) 0.2529(2) -0.0918(2) 0.0282(7) Uani 1 1 d . . . . .
C54 C 0.6805(3) 0.2443(3) -0.1843(2) 0.0293(7) Uani 1 1 d . . . . .
C55 C 0.7796(3) 0.1869(3) -0.2080(2) 0.0311(8) Uani 1 1 d . . . . .
H31 H 0.8061 0.1682 -0.2672 0.037 Uiso 1 1 calc R U . . .
N5 N 0.7447(3) 0.1615(2) 0.3605(2) 0.0375(7) Uani 1 1 d . . . . .
H32 H 0.8101 0.1274 0.3692 0.045 Uiso 1 1 calc R U . . .
N6 N 0.8316(2) 0.1622(2) -0.13118(19) 0.0290(6) Uani 1 1 d . . . . .
H33 H 0.8970 0.1258 -0.1284 0.035 Uiso 1 1 calc R U . . .
O1 O 0.87115(18) 0.12517(18) 0.20389(16) 0.0329(5) Uani 1 1 d . . . . .
O2 O 0.90198(17) 0.12858(17) 0.03797(15) 0.0299(5) Uani 1 1 d . . . . .
B1 B 0.9549(3) 0.1181(3) 0.1246(3) 0.0330(9) Uani 1 1 d . . . . .
F1 F 1.01926(17) 0.19520(17) 0.12166(14) 0.0433(5) Uani 1 1 d . . . . .
F2 F 1.01612(17) 0.02286(17) 0.13437(14) 0.0447(6) Uani 1 1 d . . . . .
F3 F 0.48350(18) 0.28062(17) 0.43151(15) 0.0500(6) Uani 1 1 d . . . . .
F4 F 0.53500(16) 0.29071(16) 0.23185(14) 0.0377(5) Uani 1 1 d . . . . .
F5 F 0.59003(15) 0.30412(15) -0.04347(13) 0.0350(5) Uani 1 1 d . . . . .
F6 F 0.60382(16) 0.28542(16) -0.24116(14) 0.0409(5) Uani 1 1 d . . . . .
O3 O 0.9298(3) 0.0426(3) 0.4111(2) 0.0645(9) Uani 1 1 d . . . . .
H101 H 0.978(4) -0.027(4) 0.406(3) 0.077 Uiso 1 1 d . U . . .
H104 H 0.952(4) 0.076(4) 0.471(4) 0.077 Uiso 1 1 d . 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
C1 C2 1.387(4) . ?
C1 C6 1.389(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.495(4) . ?
C7 C44 1.398(4) . ?
C7 C8 1.410(4) . ?
C8 N1 1.385(4) . ?
C8 C9 1.442(4) . ?
C9 C10 1.339(4) . ?
C9 H6 0.9500 . ?
C10 C11 1.442(4) . ?
C10 H7 0.9500 . ?
C11 N1 1.372(4) . ?
C11 C12 1.402(4) . ?
C12 C19 1.394(4) . ?
C12 C13 1.497(4) . ?
C13 C14 1.390(4) . ?
C13 C18 1.391(4) . ?
C14 C15 1.386(4) . ?
C14 H8 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H9 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H10 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H11 0.9500 . ?
C18 H12 0.9500 . ?
C19 N2 1.376(3) . ?
C19 C20 1.446(4) . ?
C20 C21 1.349(4) . ?
C20 H13 0.9500 . ?
C21 C22 1.430(4) . ?
C21 H14 0.9500 . ?
C22 N2 1.376(4) . ?
C22 C23 1.412(4) . ?
C23 C30 1.393(4) . ?
C23 C24 1.503(4) . ?
C24 C29 1.392(4) . ?
C24 C25 1.396(4) . ?
C25 C26 1.382(4) . ?
C25 H15 0.9500 . ?
C26 C27 1.380(5) . ?
C26 H16 0.9500 . ?
C27 C28 1.380(5) . ?
C27 H17 0.9500 . ?
C28 C29 1.389(4) . ?
C28 H18 0.9500 . ?
C29 H19 0.9500 . ?
C30 N3 1.412(4) . ?
C30 C31 1.427(4) . ?
C30 S1 1.660(6) . ?
C31 C32 1.341(4) . ?
C31 H20 0.9500 . ?
C32 C33 1.434(4) . ?
C32 H21 0.9500 . ?
C33 N3 1.396(4) . ?
C33 C34 1.410(4) . ?
C33 S1 1.728(6) . ?
C34 C41 1.391(4) . ?
C34 C35 1.490(4) . ?
C35 C36 1.386(4) . ?
C35 C40 1.388(4) . ?
C36 C37 1.388(4) . ?
C36 H22 0.9500 . ?
C37 C38 1.369(5) . ?
C37 H23 0.9500 . ?
C38 C39 1.381(5) . ?
C38 H24 0.9500 . ?
C39 C40 1.387(5) . ?
C39 H25 0.9500 . ?
C40 H26 0.9500 . ?
C41 C42 1.409(4) . ?
C41 N4 1.552(18) . ?
C41 S2 1.704(3) . ?
C42 C43 1.367(4) . ?
C42 H27 0.9500 . ?
C43 C44 1.406(4) . ?
C43 H28 0.9500 . ?
C44 N4 1.61(2) . ?
C44 S2 1.698(3) . ?
N1 Ni1 2.068(2) . ?
N2 Ni1 1.976(2) . ?
N3 Ni1 2.101(3) . ?
S2 Ni1 2.2606(13) . ?
Cl1 Ni1 2.3199(14) . ?
N4 Ni1 2.03(2) . ?
S1 Ni1 2.214(4) . ?
Cl2 Ni1 2.205(10) . ?
C45 N5 1.347(5) . ?
C45 C46 1.358(5) . ?
C45 H29 0.9500 . ?
C46 F3 1.345(4) . ?
C46 C47 1.382(5) . ?
C47 F4 1.327(4) . ?
C47 C48 1.392(5) . ?
C48 N5 1.360(5) . ?
C48 C49 1.432(4) . ?
C49 O1 1.315(4) . ?
C49 C50 1.371(5) . ?
C50 C51 1.386(4) . ?
C50 H30 0.9500 . ?
C51 O2 1.311(4) . ?
C51 C52 1.418(5) . ?
C52 N6 1.372(4) . ?
C52 C53 1.381(5) . ?
C53 F5 1.344(3) . ?
C53 C54 1.378(5) . ?
C54 F6 1.343(4) . ?
C54 C55 1.378(5) . ?
C55 N6 1.344(4) . ?
C55 H31 0.9500 . ?
N5 H32 0.8800 . ?
N6 H33 0.8800 . ?
O1 B1 1.482(4) . ?
O2 B1 1.480(5) . ?
B1 F2 1.372(5) . ?
B1 F1 1.377(5) . ?
O3 H101 1.03(5) . ?
O3 H104 1.10(5) . ?

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
C2 C1 C6 120.8(3) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.6(3) . . ?
C1 C6 C7 119.6(3) . . ?
C5 C6 C7 121.7(3) . . ?
C44 C7 C8 123.5(3) . . ?
C44 C7 C6 117.1(3) . . ?
C8 C7 C6 119.4(2) . . ?
N1 C8 C7 127.0(2) . . ?
N1 C8 C9 109.0(2) . . ?
C7 C8 C9 123.9(3) . . ?
C10 C9 C8 107.5(3) . . ?
C10 C9 H6 126.3 . . ?
C8 C9 H6 126.3 . . ?
C9 C10 C11 107.6(2) . . ?
C9 C10 H7 126.2 . . ?
C11 C10 H7 126.2 . . ?
N1 C11 C12 126.4(2) . . ?
N1 C11 C10 109.4(2) . . ?
C12 C11 C10 124.1(3) . . ?
C19 C12 C11 125.7(3) . . ?
C19 C12 C13 116.7(3) . . ?
C11 C12 C13 117.5(2) . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 C12 120.7(3) . . ?
C18 C13 C12 120.4(3) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H8 119.8 . . ?
C13 C14 H8 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H9 119.9 . . ?
C14 C15 H9 119.9 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H10 120.1 . . ?
C17 C16 H10 120.1 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H11 120.0 . . ?
C16 C17 H11 120.0 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H12 119.7 . . ?
C13 C18 H12 119.7 . . ?
N2 C19 C12 126.2(3) . . ?
N2 C19 C20 109.3(2) . . ?
C12 C19 C20 124.4(3) . . ?
C21 C20 C19 107.0(3) . . ?
C21 C20 H13 126.5 . . ?
C19 C20 H13 126.5 . . ?
C20 C21 C22 107.6(3) . . ?
C20 C21 H14 126.2 . . ?
C22 C21 H14 126.2 . . ?
N2 C22 C23 125.0(3) . . ?
N2 C22 C21 109.7(2) . . ?
C23 C22 C21 125.1(3) . . ?
C30 C23 C22 125.7(3) . . ?
C30 C23 C24 118.0(3) . . ?
C22 C23 C24 116.2(3) . . ?
C29 C24 C25 118.9(3) . . ?
C29 C24 C23 120.1(3) . . ?
C25 C24 C23 121.0(3) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H15 119.8 . . ?
C24 C25 H15 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H16 119.8 . . ?
C25 C26 H16 119.8 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H17 120.0 . . ?
C28 C27 H17 120.0 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H18 119.9 . . ?
C29 C28 H18 119.9 . . ?
C28 C29 C24 120.2(3) . . ?
C28 C29 H19 119.9 . . ?
C24 C29 H19 119.9 . . ?
C23 C30 N3 126.1(3) . . ?
C23 C30 C31 125.8(3) . . ?
N3 C30 C31 107.9(3) . . ?
C23 C30 S1 116.1(3) . . ?
C31 C30 S1 112.4(3) . . ?
C32 C31 C30 108.6(3) . . ?
C32 C31 H20 125.7 . . ?
C30 C31 H20 125.7 . . ?
C31 C32 C33 108.5(3) . . ?
C31 C32 H21 125.8 . . ?
C33 C32 H21 125.8 . . ?
N3 C33 C34 126.7(3) . . ?
N3 C33 C32 108.2(3) . . ?
C34 C33 C32 124.5(3) . . ?
C34 C33 S1 121.7(3) . . ?
C32 C33 S1 109.8(2) . . ?
C41 C34 C33 123.9(3) . . ?
C41 C34 C35 117.2(3) . . ?
C33 C34 C35 118.7(3) . . ?
C36 C35 C40 118.7(3) . . ?
C36 C35 C34 120.2(3) . . ?
C40 C35 C34 121.1(3) . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H22 119.8 . . ?
C37 C36 H22 119.8 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H23 119.8 . . ?
C36 C37 H23 119.8 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H24 120.0 . . ?
C39 C38 H24 120.0 . . ?
C38 C39 C40 119.8(3) . . ?
C38 C39 H25 120.1 . . ?
C40 C39 H25 120.1 . . ?
C39 C40 C35 120.7(3) . . ?
C39 C40 H26 119.7 . . ?
C35 C40 H26 119.7 . . ?
C34 C41 C42 128.9(3) . . ?
C34 C41 N4 121.3(8) . . ?
C42 C41 N4 105.2(8) . . ?
C34 C41 S2 121.4(2) . . ?
C42 C41 S2 109.7(2) . . ?
C43 C42 C41 112.5(3) . . ?
C43 C42 H27 123.7 . . ?
C41 C42 H27 123.7 . . ?
C42 C43 C44 113.1(3) . . ?
C42 C43 H28 123.5 . . ?
C44 C43 H28 123.5 . . ?
C7 C44 C43 130.2(3) . . ?
C7 C44 N4 123.0(7) . . ?
C43 C44 N4 103.3(8) . . ?
C7 C44 S2 120.0(2) . . ?
C43 C44 S2 109.8(2) . . ?
C11 N1 C8 106.5(2) . . ?
C11 N1 Ni1 123.04(19) . . ?
C8 N1 Ni1 130.46(18) . . ?
C22 N2 C19 106.4(2) . . ?
C22 N2 Ni1 128.03(19) . . ?
C19 N2 Ni1 125.55(19) . . ?
C33 N3 C30 106.5(3) . . ?
C33 N3 Ni1 130.5(2) . . ?
C30 N3 Ni1 122.7(2) . . ?
C44 S2 C41 92.51(15) . . ?
C44 S2 Ni1 109.60(12) . . ?
C41 S2 Ni1 110.26(12) . . ?
C41 N4 C44 101.8(12) . . ?
C41 N4 Ni1 131.1(11) . . ?
C44 N4 Ni1 125.7(10) . . ?
C30 S1 C33 83.2(3) . . ?
C30 S1 Ni1 105.5(3) . . ?
C33 S1 Ni1 107.4(3) . . ?
N2 Ni1 N4 164.3(7) . . ?
N2 Ni1 N1 92.78(9) . . ?
N4 Ni1 N1 87.7(5) . . ?
N2 Ni1 N3 90.91(11) . . ?
N1 Ni1 N3 164.43(16) . . ?
N2 Ni1 Cl2 102.7(4) . . ?
N4 Ni1 Cl2 91.6(6) . . ?
N1 Ni1 Cl2 112.6(5) . . ?
N2 Ni1 S1 86.20(12) . . ?
N4 Ni1 S1 84.0(6) . . ?
N1 Ni1 S1 142.93(18) . . ?
Cl2 Ni1 S1 103.7(4) . . ?
N2 Ni1 S2 147.95(8) . . ?
N1 Ni1 S2 84.24(7) . . ?
N3 Ni1 S2 84.62(10) . . ?
N2 Ni1 Cl1 115.73(8) . . ?
N1 Ni1 Cl1 96.94(7) . . ?
N3 Ni1 Cl1 95.05(14) . . ?
S2 Ni1 Cl1 96.29(5) . . ?
N5 C45 C46 107.9(3) . . ?
N5 C45 H29 126.1 . . ?
C46 C45 H29 126.1 . . ?
F3 C46 C45 126.5(3) . . ?
F3 C46 C47 125.3(3) . . ?
C45 C46 C47 108.1(3) . . ?
F4 C47 C46 126.2(3) . . ?
F4 C47 C48 126.4(3) . . ?
C46 C47 C48 107.4(3) . . ?
N5 C48 C47 106.3(3) . . ?
N5 C48 C49 122.1(3) . . ?
C47 C48 C49 131.6(3) . . ?
O1 C49 C50 121.8(3) . . ?
O1 C49 C48 114.7(3) . . ?
C50 C49 C48 123.5(3) . . ?
C49 C50 C51 118.8(3) . . ?
C49 C50 H30 120.6 . . ?
C51 C50 H30 120.6 . . ?
O2 C51 C50 121.8(3) . . ?
O2 C51 C52 115.1(3) . . ?
C50 C51 C52 123.1(3) . . ?
N6 C52 C53 105.6(3) . . ?
N6 C52 C51 121.8(3) . . ?
C53 C52 C51 132.6(3) . . ?
F5 C53 C54 125.6(3) . . ?
F5 C53 C52 125.9(3) . . ?
C54 C53 C52 108.5(3) . . ?
F6 C54 C55 126.3(3) . . ?
F6 C54 C53 125.8(3) . . ?
C55 C54 C53 107.9(3) . . ?
N6 C55 C54 106.9(3) . . ?
N6 C55 H31 126.5 . . ?
C54 C55 H31 126.5 . . ?
C45 N5 C48 110.3(3) . . ?
C45 N5 H32 124.8 . . ?
C48 N5 H32 124.8 . . ?
C55 N6 C52 111.1(3) . . ?
C55 N6 H33 124.5 . . ?
C52 N6 H33 124.5 . . ?
C49 O1 B1 120.0(3) . . ?
C51 O2 B1 119.9(3) . . ?
F2 B1 F1 111.6(3) . . ?
F2 B1 O2 108.1(3) . . ?
F1 B1 O2 109.0(3) . . ?
F2 B1 O1 108.0(3) . . ?
F1 B1 O1 109.4(3) . . ?
O2 B1 O1 110.7(3) . . ?
H101 O3 H104 108(4) . . ?

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
C6 C1 C2 C3 -0.6(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C1 C6 C7 -178.6(3) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C4 C5 C6 C7 179.5(3) . . . . ?
C1 C6 C7 C44 44.4(4) . . . . ?
C5 C6 C7 C44 -134.4(3) . . . . ?
C1 C6 C7 C8 -135.7(3) . . . . ?
C5 C6 C7 C8 45.5(4) . . . . ?
C44 C7 C8 N1 10.7(5) . . . . ?
C6 C7 C8 N1 -169.2(3) . . . . ?
C44 C7 C8 C9 -168.0(3) . . . . ?
C6 C7 C8 C9 12.0(4) . . . . ?
N1 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 N1 -1.1(3) . . . . ?
C9 C10 C11 C12 -178.5(3) . . . . ?
N1 C11 C12 C19 -0.3(5) . . . . ?
C10 C11 C12 C19 176.7(3) . . . . ?
N1 C11 C12 C13 -177.6(3) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C19 C12 C13 C14 113.5(3) . . . . ?
C11 C12 C13 C14 -68.9(4) . . . . ?
C19 C12 C13 C18 -65.4(4) . . . . ?
C11 C12 C13 C18 112.2(3) . . . . ?
C18 C13 C14 C15 0.9(4) . . . . ?
C12 C13 C14 C15 -178.0(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C18 1.5(5) . . . . ?
C16 C17 C18 C13 -1.8(5) . . . . ?
C14 C13 C18 C17 0.6(4) . . . . ?
C12 C13 C18 C17 179.5(3) . . . . ?
C11 C12 C19 N2 -1.4(5) . . . . ?
C13 C12 C19 N2 175.9(3) . . . . ?
C11 C12 C19 C20 -179.4(3) . . . . ?
C13 C12 C19 C20 -2.1(4) . . . . ?
N2 C19 C20 C21 -0.7(3) . . . . ?
C12 C19 C20 C21 177.6(3) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 N2 0.9(3) . . . . ?
C20 C21 C22 C23 -174.6(3) . . . . ?
N2 C22 C23 C30 -3.2(5) . . . . ?
C21 C22 C23 C30 171.6(3) . . . . ?
N2 C22 C23 C24 -180.0(3) . . . . ?
C21 C22 C23 C24 -5.1(5) . . . . ?
C30 C23 C24 C29 -57.7(4) . . . . ?
C22 C23 C24 C29 119.3(3) . . . . ?
C30 C23 C24 C25 123.8(3) . . . . ?
C22 C23 C24 C25 -59.2(4) . . . . ?
C29 C24 C25 C26 -0.7(4) . . . . ?
C23 C24 C25 C26 177.8(3) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 C24 1.1(4) . . . . ?
C25 C24 C29 C28 -0.6(4) . . . . ?
C23 C24 C29 C28 -179.1(3) . . . . ?
C22 C23 C30 N3 4.0(6) . . . . ?
C24 C23 C30 N3 -179.4(4) . . . . ?
C22 C23 C30 C31 178.5(3) . . . . ?
C24 C23 C30 C31 -4.8(5) . . . . ?
C22 C23 C30 S1 -30.2(5) . . . . ?
C24 C23 C30 S1 146.5(3) . . . . ?
C23 C30 C31 C32 -179.5(3) . . . . ?
N3 C30 C31 C32 -4.1(4) . . . . ?
S1 C30 C31 C32 28.4(4) . . . . ?
C30 C31 C32 C33 1.0(4) . . . . ?
C31 C32 C33 N3 2.5(4) . . . . ?
C31 C32 C33 C34 174.0(3) . . . . ?
C31 C32 C33 S1 -28.3(4) . . . . ?
N3 C33 C34 C41 -8.8(6) . . . . ?
C32 C33 C34 C41 -178.7(3) . . . . ?
S1 C33 C34 C41 26.0(5) . . . . ?
N3 C33 C34 C35 166.3(4) . . . . ?
C32 C33 C34 C35 -3.6(5) . . . . ?
S1 C33 C34 C35 -158.9(3) . . . . ?
C41 C34 C35 C36 -61.0(4) . . . . ?
C33 C34 C35 C36 123.6(3) . . . . ?
C41 C34 C35 C40 119.1(3) . . . . ?
C33 C34 C35 C40 -56.4(4) . . . . ?
C40 C35 C36 C37 2.1(5) . . . . ?
C34 C35 C36 C37 -177.9(3) . . . . ?
C35 C36 C37 C38 -0.5(5) . . . . ?
C36 C37 C38 C39 -0.9(5) . . . . ?
C37 C38 C39 C40 0.8(5) . . . . ?
C38 C39 C40 C35 0.8(5) . . . . ?
C36 C35 C40 C39 -2.2(5) . . . . ?
C34 C35 C40 C39 177.7(3) . . . . ?
C33 C34 C41 C42 156.8(3) . . . . ?
C35 C34 C41 C42 -18.4(5) . . . . ?
C33 C34 C41 N4 4.6(12) . . . . ?
C35 C34 C41 N4 -170.6(11) . . . . ?
C33 C34 C41 S2 -22.1(4) . . . . ?
C35 C34 C41 S2 162.7(2) . . . . ?
C34 C41 C42 C43 -168.3(3) . . . . ?
N4 C41 C42 C43 -12.7(10) . . . . ?
S2 C41 C42 C43 10.7(3) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C8 C7 C44 C43 -159.7(3) . . . . ?
C6 C7 C44 C43 20.2(5) . . . . ?
C8 C7 C44 N4 -4.7(12) . . . . ?
C6 C7 C44 N4 175.2(11) . . . . ?
C8 C7 C44 S2 21.8(4) . . . . ?
C6 C7 C44 S2 -158.2(2) . . . . ?
C42 C43 C44 C7 171.3(3) . . . . ?
C42 C43 C44 N4 12.7(9) . . . . ?
C42 C43 C44 S2 -10.1(3) . . . . ?
C12 C11 N1 C8 178.0(3) . . . . ?
C10 C11 N1 C8 0.6(3) . . . . ?
C12 C11 N1 Ni1 -1.6(4) . . . . ?
C10 C11 N1 Ni1 -178.93(19) . . . . ?
C7 C8 N1 C11 -178.9(3) . . . . ?
C9 C8 N1 C11 0.0(3) . . . . ?
C7 C8 N1 Ni1 0.6(4) . . . . ?
C9 C8 N1 Ni1 179.5(2) . . . . ?
C23 C22 N2 C19 174.2(3) . . . . ?
C21 C22 N2 C19 -1.3(3) . . . . ?
C23 C22 N2 Ni1 -7.8(4) . . . . ?
C21 C22 N2 Ni1 176.6(2) . . . . ?
C12 C19 N2 C22 -177.0(3) . . . . ?
C20 C19 N2 C22 1.2(3) . . . . ?
C12 C19 N2 Ni1 4.9(4) . . . . ?
C20 C19 N2 Ni1 -176.81(19) . . . . ?
C34 C33 N3 C30 -176.1(3) . . . . ?
C32 C33 N3 C30 -4.9(5) . . . . ?
C34 C33 N3 Ni1 -1.3(7) . . . . ?
C32 C33 N3 Ni1 170.0(3) . . . . ?
C23 C30 N3 C33 -179.2(3) . . . . ?
C31 C30 N3 C33 5.5(5) . . . . ?
C23 C30 N3 Ni1 5.5(6) . . . . ?
C31 C30 N3 Ni1 -169.9(3) . . . . ?
C7 C44 S2 C41 -167.4(3) . . . . ?
C43 C44 S2 C41 13.8(3) . . . . ?
C7 C44 S2 Ni1 -54.9(3) . . . . ?
C43 C44 S2 Ni1 126.4(2) . . . . ?
C34 C41 S2 C44 165.0(3) . . . . ?
C42 C41 S2 C44 -14.1(2) . . . . ?
C34 C41 S2 Ni1 53.0(3) . . . . ?
C42 C41 S2 Ni1 -126.1(2) . . . . ?
C34 C41 N4 C44 176.6(6) . . . . ?
C42 C41 N4 C44 18.7(14) . . . . ?
C34 C41 N4 Ni1 10(2) . . . . ?
C42 C41 N4 Ni1 -148.1(16) . . . . ?
C7 C44 N4 C41 -179.4(6) . . . . ?
C43 C44 N4 C41 -18.8(13) . . . . ?
C7 C44 N4 Ni1 -12(2) . . . . ?
C43 C44 N4 Ni1 149.0(14) . . . . ?
C23 C30 S1 C33 167.8(3) . . . . ?
C31 C30 S1 C33 -37.1(4) . . . . ?
C23 C30 S1 Ni1 61.7(4) . . . . ?
C31 C30 S1 Ni1 -143.3(3) . . . . ?
C34 C33 S1 C30 -164.6(3) . . . . ?
C32 C33 S1 C30 36.9(3) . . . . ?
C34 C33 S1 Ni1 -60.5(4) . . . . ?
C32 C33 S1 Ni1 141.0(2) . . . . ?
N5 C45 C46 F3 -178.3(4) . . . . ?
N5 C45 C46 C47 -0.2(5) . . . . ?
F3 C46 C47 F4 0.5(6) . . . . ?
C45 C46 C47 F4 -177.6(3) . . . . ?
F3 C46 C47 C48 178.0(3) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
F4 C47 C48 N5 177.9(3) . . . . ?
C46 C47 C48 N5 0.3(4) . . . . ?
F4 C47 C48 C49 -1.3(6) . . . . ?
C46 C47 C48 C49 -178.9(4) . . . . ?
N5 C48 C49 O1 2.7(5) . . . . ?
C47 C48 C49 O1 -178.2(3) . . . . ?
N5 C48 C49 C50 -178.5(3) . . . . ?
C47 C48 C49 C50 0.6(6) . . . . ?
O1 C49 C50 C51 6.9(5) . . . . ?
C48 C49 C50 C51 -171.7(3) . . . . ?
C49 C50 C51 O2 -6.8(5) . . . . ?
C49 C50 C51 C52 171.0(3) . . . . ?
O2 C51 C52 N6 3.4(5) . . . . ?
C50 C51 C52 N6 -174.6(3) . . . . ?
O2 C51 C52 C53 179.9(3) . . . . ?
C50 C51 C52 C53 1.9(6) . . . . ?
N6 C52 C53 F5 -179.2(3) . . . . ?
C51 C52 C53 F5 3.8(6) . . . . ?
N6 C52 C53 C54 0.1(4) . . . . ?
C51 C52 C53 C54 -176.9(3) . . . . ?
F5 C53 C54 F6 -0.1(6) . . . . ?
C52 C53 C54 F6 -179.4(3) . . . . ?
F5 C53 C54 C55 179.4(3) . . . . ?
C52 C53 C54 C55 0.2(4) . . . . ?
F6 C54 C55 N6 179.2(3) . . . . ?
C53 C54 C55 N6 -0.3(4) . . . . ?
C46 C45 N5 C48 0.4(4) . . . . ?
C47 C48 N5 C45 -0.4(4) . . . . ?
C49 C48 N5 C45 178.9(3) . . . . ?
C54 C55 N6 C52 0.4(4) . . . . ?
C53 C52 N6 C55 -0.3(4) . . . . ?
C51 C52 N6 C55 177.1(3) . . . . ?
C50 C49 O1 B1 11.9(5) . . . . ?
C48 C49 O1 B1 -169.4(3) . . . . ?
C50 C51 O2 B1 -12.1(5) . . . . ?
C52 C51 O2 B1 169.9(3) . . . . ?
C51 O2 B1 F2 146.2(3) . . . . ?
C51 O2 B1 F1 -92.4(3) . . . . ?
C51 O2 B1 O1 28.0(4) . . . . ?
C49 O1 B1 F2 -146.2(3) . . . . ?
C49 O1 B1 F1 92.2(4) . . . . ?
C49 O1 B1 O2 -28.0(4) . . . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.069



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ydkr_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2167303'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Yasuda'
;Diffraction and Scattering Division, Japan Synchrotron Radiation Research Institute
Japan
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;

_vrf_PLAT201_ydkr_a              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 12 Report
C24 C25 C26 C27 C28 etc. 

RESPONSE: Some atoms are solved as isotropic state due 
to heavy disordering of phenyl rings.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 N3 Ni S, C24 B F20, C6 H5 Cl'
_chemical_formula_sum            'C74 H33 B Cl F20 N3 Ni S'
_chemical_formula_weight         1481.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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'
B B 0.0023 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3079 1.4113 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1533 0.1621 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1813 0.2074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0232 0.0138 '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                   13.2112(3)
_cell_length_b                   15.9096(4)
_cell_length_c                   16.7024(4)
_cell_angle_alpha                62.936(2)
_cell_angle_beta                 87.227(2)
_cell_angle_gamma                74.503(2)
_cell_volume                     3001.55(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    31511
_cell_measurement_theta_min      1.706
_cell_measurement_theta_max      29.248

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.732
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.81106
_adiation_type                   Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            31511
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.706
_diffrn_reflns_theta_max         29.248
_diffrn_reflns_theta_full        29.120
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10942
_reflns_number_gt                10520
_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0337P)²+11.3690P] 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         10942
_refine_ls_number_parameters     883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
C1 C 1.2142(3) 0.5053(3) 0.0056(2) 0.0225(7) Uani 1 1 d . . . . .
C8 C 1.1267(3) 0.5844(3) -0.0081(2) 0.0263(4) Uani 1 1 d . . . . .
C9 C 1.1103(3) 0.6780(3) -0.0864(2) 0.0248(8) Uani 1 1 d . . . . .
H9 H 1.1537 0.6939 -0.1352 0.030 Uiso 1 1 calc R U . . .
C10 C 1.0228(3) 0.7393(3) -0.0784(2) 0.0284(8) Uani 1 1 d . . . . .
H10 H 0.9930 0.8061 -0.1208 0.034 Uiso 1 1 calc R U . . .
C11 C 0.9824(3) 0.6857(3) 0.0058(2) 0.0263(4) Uani 1 1 d . . . . .
C12 C 0.8956(3) 0.7283(3) 0.0388(2) 0.0243(8) Uani 1 1 d . . . . .
C13 C 0.8454(3) 0.8355(3) -0.0111(2) 0.0237(8) Uani 1 1 d . . . . .
C14 C 0.9038(3) 0.9021(3) -0.0298(2) 0.0286(8) Uani 1 1 d . . . . .
H14 H 0.9767 0.8789 -0.0101 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8566(3) 1.0018(3) -0.0768(3) 0.0316(9) Uani 1 1 d . . . . .
H15 H 0.8972 1.0469 -0.0894 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7510(3) 1.0361(3) -0.1057(2) 0.0308(9) Uani 1 1 d . . . . .
H16 H 0.7190 1.1047 -0.1389 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6919(3) 0.9708(3) -0.0863(2) 0.0289(8) Uani 1 1 d . . . . .
H17 H 0.6187 0.9947 -0.1054 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7379(3) 0.8712(3) -0.0395(2) 0.0238(7) Uani 1 1 d . . . . .
H18 H 0.6965 0.8267 -0.0265 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8563(3) 0.6741(3) 0.1190(3) 0.0259(8) Uani 1 1 d . . . . .
C20 C 0.7776(3) 0.7120(3) 0.1638(2) 0.0285(8) Uani 1 1 d . . . . .
H20 H 0.7402 0.7792 0.1426 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7643(3) 0.6369(3) 0.2415(3) 0.0309(9) Uani 1 1 d . . . . .
H21 H 0.7160 0.6427 0.2840 0.037 Uiso 1 1 calc R U . . .
C22 C 0.8335(3) 0.5487(3) 0.2494(2) 0.0324(9) Uani 1 1 d . . . . .
C23 C 0.8419(3) 0.4548(3) 0.3198(2) 0.0285(8) Uani 1 1 d . . . . .
C24 C 0.7735(6) 0.4530(7) 0.3940(5) 0.017(2) Uiso 0.592(11) 1 d . . P A 4
C25 C 0.7897(5) 0.4835(5) 0.4554(5) 0.0306(18) Uiso 0.592(11) 1 d . . P A 4
H25 H 0.8483 0.5086 0.4520 0.037 Uiso 0.592(11) 1 calc R U P A 4
C26 C 0.7224(6) 0.4784(6) 0.5224(5) 0.0335(19) Uiso 0.592(11) 1 d . . P A 4
H26 H 0.7342 0.5008 0.5641 0.040 Uiso 0.592(11) 1 calc R U P A 4
C27 C 0.6365(7) 0.4400(6) 0.5286(6) 0.0235(19) Uiso 0.592(11) 1 d . . P A 4
H27 H 0.5983 0.4242 0.5807 0.028 Uiso 0.592(11) 1 calc R U P A 4
C28 C 0.6088(8) 0.4257(8) 0.4598(7) 0.036(3) Uiso 0.592(11) 1 d . . P A 4
H28 H 0.5445 0.4099 0.4592 0.044 Uiso 0.592(11) 1 calc R U P A 4
C29 C 0.6733(8) 0.4339(8) 0.3904(7) 0.033(3) Uiso 0.592(11) 1 d . . P A 4
H29 H 0.6519 0.4270 0.3407 0.040 Uiso 0.592(11) 1 calc R U P A 4
C30 C 0.8171(12) 0.4190(11) 0.4800(9) 0.058(4) Uiso 0.408(11) 1 d . . P A 3
H30 H 0.8905 0.4107 0.4883 0.069 Uiso 0.408(11) 1 calc R U P A 3
C31 C 0.7521(11) 0.4182(11) 0.5484(9) 0.051(4) Uiso 0.408(11) 1 d . . P A 3
H31 H 0.7792 0.4198 0.5992 0.061 Uiso 0.408(11) 1 calc R U P A 3
C32 C 0.6575(11) 0.4153(11) 0.5444(9) 0.035(3) Uiso 0.408(11) 1 d . . P A 3
H32 H 0.6101 0.4228 0.5868 0.042 Uiso 0.408(11) 1 calc R U P A 3
C33 C 0.6275(9) 0.4006(9) 0.4748(8) 0.021(3) Uiso 0.408(11) 1 d . . P A 3
H33 H 0.5635 0.3840 0.4751 0.026 Uiso 0.408(11) 1 calc R U P A 3
C34 C 0.6912(9) 0.4101(9) 0.4044(7) 0.016(3) Uiso 0.408(11) 1 d . . P A 3
H34 H 0.6688 0.3975 0.3586 0.019 Uiso 0.408(11) 1 calc R U P A 3
C35 C 0.7719(12) 0.4328(12) 0.3963(10) 0.035(5) Uiso 0.408(11) 1 d . . P A 3
C36 C 0.9125(3) 0.3703(3) 0.3227(2) 0.0258(4) Uani 1 1 d . . . . .
C37 C 0.9164(3) 0.2736(3) 0.3918(2) 0.0283(8) Uani 1 1 d . . . . .
H37 H 0.8721 0.2576 0.4400 0.034 Uiso 1 1 calc R U . . .
C38 C 0.9933(3) 0.2100(3) 0.3766(2) 0.0289(8) Uani 1 1 d . . . . .
H38 H 1.0120 0.1405 0.4111 0.035 Uiso 1 1 calc R U . . .
C39 C 1.0430(3) 0.2650(3) 0.2987(2) 0.0258(4) Uani 1 1 d . . . . .
C40 C 1.1345(3) 0.2219(3) 0.2710(2) 0.0223(7) Uani 1 1 d . . . . .
C41 C 1.1901(3) 0.1157(3) 0.3249(2) 0.0236(7) Uani 1 1 d . . . . .
C42 C 1.2267(3) 0.0781(3) 0.4145(2) 0.0272(8) Uani 1 1 d . . . . .
H42 H 1.2137 0.1195 0.4427 0.033 Uiso 1 1 calc R U . . .
C43 C 1.2821(3) -0.0197(3) 0.4626(3) 0.0311(9) Uani 1 1 d . . . . .
H43 H 1.3069 -0.0451 0.5238 0.037 Uiso 1 1 calc R U . . .
C44 C 1.3017(3) -0.0807(3) 0.4226(3) 0.0312(9) Uani 1 1 d . . . . .
H44 H 1.3398 -0.1477 0.4561 0.037 Uiso 1 1 calc R U . . .
C45 C 1.2658(3) -0.0441(3) 0.3333(3) 0.0306(8) Uani 1 1 d . . . . .
H45 H 1.2790 -0.0862 0.3057 0.037 Uiso 1 1 calc R U . . .
C46 C 1.2106(3) 0.0536(3) 0.2843(2) 0.0253(8) Uani 1 1 d . . . . .
H46 H 1.1866 0.0787 0.2230 0.030 Uiso 1 1 calc R U . . .
C47 C 1.1814(3) 0.2760(3) 0.1966(2) 0.0287(8) Uani 1 1 d . . . . .
C48 C 1.2836(3) 0.2481(3) 0.1708(2) 0.0253(8) Uani 1 1 d . . . . .
H48 H 1.3304 0.1838 0.1996 0.030 Uiso 1 1 calc R U . . .
C49 C 1.3059(3) 0.3252(3) 0.0996(2) 0.0241(8) Uani 1 1 d . . . . .
H49 H 1.3705 0.3219 0.0722 0.029 Uiso 1 1 calc R U . . .
C50 C 1.2208(3) 0.4110(3) 0.0714(3) 0.0285(8) Uani 1 1 d . . . . .
N1 N 1.0460(2) 0.5887(2) 0.0490(2) 0.0263(4) Uani 1 1 d . . . . .
N2 N 0.9888(2) 0.3657(2) 0.2623(2) 0.0258(4) Uani 1 1 d . . . . .
N3 N 0.8981(4) 0.5760(4) 0.1775(4) 0.0225(5) Uani 0.608(5) 1 d . . P B 1
N4 N 1.1532(10) 0.3834(8) 0.1468(8) 0.0460(11) Uani 0.392(5) 1 d . . P B 2
S1 S 0.8750(2) 0.5484(3) 0.1528(2) 0.0460(11) Uani 0.392(5) 1 d . . P B 2
S2 S 1.10762(13) 0.38598(10) 0.11495(11) 0.0225(5) Uani 0.608(5) 1 d . . P B 1
Ni1 Ni 1.01485(4) 0.47917(4) 0.15558(3) 0.02542(13) Uani 1 1 d . . . . .
B1 B 0.2999(3) -0.0167(3) 0.7674(2) 0.0201(8) Uani 1 1 d . . . . .
C51 C 0.3604(3) 0.0697(2) 0.7394(2) 0.0205(7) Uani 1 1 d . . . . .
C52 C 0.3656(3) 0.1295(3) 0.6479(2) 0.0229(7) Uani 1 1 d . . . . .
C53 C 0.4131(3) 0.2048(3) 0.6159(2) 0.0286(8) Uani 1 1 d . . . . .
C54 C 0.4569(3) 0.2245(3) 0.6755(3) 0.0276(8) Uani 1 1 d . . . . .
C55 C 0.4521(3) 0.1701(3) 0.7662(3) 0.0251(8) Uani 1 1 d . . . . .
C56 C 0.4037(3) 0.0950(3) 0.7954(2) 0.0214(7) Uani 1 1 d . . . . .
F1 F 0.32492(17) 0.11313(16) 0.58581(13) 0.0291(5) Uani 1 1 d . . . . .
F2 F 0.4184(2) 0.25749(18) 0.52680(14) 0.0395(6) Uani 1 1 d . . . . .
F3 F 0.5030(2) 0.29801(18) 0.64600(16) 0.0421(6) Uani 1 1 d . . . . .
F4 F 0.49305(17) 0.18986(16) 0.82514(15) 0.0314(5) Uani 1 1 d . . . . .
F5 F 0.40041(16) 0.04734(15) 0.88620(13) 0.0248(4) Uani 1 1 d . . . . .
C57 C 0.1755(3) 0.0450(3) 0.7342(2) 0.0233(8) Uani 1 1 d . . . . .
C58 C 0.1128(3) 0.0530(3) 0.6658(2) 0.0262(8) Uani 1 1 d . . . . .
C59 C 0.0071(3) 0.1042(3) 0.6454(3) 0.0349(10) Uani 1 1 d . . . . .
C60 C -0.0399(3) 0.1552(3) 0.6913(3) 0.0391(11) Uani 1 1 d . . . . .
C61 C 0.0195(3) 0.1535(3) 0.7574(3) 0.0344(10) Uani 1 1 d . . . . .
C62 C 0.1236(3) 0.1000(3) 0.7767(2) 0.0269(8) Uani 1 1 d . . . . .
F6 F 0.15122(17) 0.00903(17) 0.61390(14) 0.0328(5) Uani 1 1 d . . . . .
F7 F -0.04954(18) 0.1040(2) 0.58085(15) 0.0476(7) Uani 1 1 d . . . . .
F8 F -0.14219(19) 0.2062(2) 0.67229(19) 0.0567(8) Uani 1 1 d . . . . .
F9 F -0.02440(19) 0.20226(18) 0.80426(18) 0.0450(6) Uani 1 1 d . . . . .
F10 F 0.17625(17) 0.09842(16) 0.84501(15) 0.0309(5) Uani 1 1 d . . . . .
C63 C 0.3161(3) -0.0950(2) 0.8766(2) 0.0196(7) Uani 1 1 d . . . . .
C64 C 0.2389(3) -0.1275(3) 0.9319(2) 0.0207(7) Uani 1 1 d . . . . .
C65 C 0.2584(3) -0.1987(3) 1.0209(2) 0.0222(7) Uani 1 1 d . . . . .
C66 C 0.3594(3) -0.2415(3) 1.0598(2) 0.0224(7) Uani 1 1 d . . . . .
C67 C 0.4398(3) -0.2132(3) 1.0081(2) 0.0214(7) Uani 1 1 d . . . . .
C68 C 0.4169(3) -0.1433(2) 0.9196(2) 0.0193(7) Uani 1 1 d . . . . .
F11 F 0.13568(15) -0.09011(15) 0.90095(13) 0.0261(5) Uani 1 1 d . . . . .
F12 F 0.17840(16) -0.22582(15) 1.06965(14) 0.0288(5) Uani 1 1 d . . . . .
F13 F 0.37884(17) -0.30913(15) 1.14672(13) 0.0296(5) Uani 1 1 d . . . . .
F14 F 0.54084(16) -0.25450(15) 1.04418(13) 0.0259(5) Uani 1 1 d . . . . .
F15 F 0.50114(15) -0.12205(14) 0.87287(13) 0.0222(4) Uani 1 1 d . . . . .
C69 C 0.3488(3) -0.0912(3) 0.7235(2) 0.0200(7) Uani 1 1 d . . . . .
C70 C 0.2976(3) -0.1591(3) 0.7301(2) 0.0209(7) Uani 1 1 d . . . . .
C71 C 0.3332(3) -0.2294(3) 0.7010(2) 0.0224(7) Uani 1 1 d . . . . .
C72 C 0.4286(3) -0.2367(3) 0.6641(2) 0.0235(7) Uani 1 1 d . . . . .
C73 C 0.4852(3) -0.1731(3) 0.6578(2) 0.0223(7) Uani 1 1 d . . . . .
C74 C 0.4460(3) -0.1034(3) 0.6872(2) 0.0213(7) Uani 1 1 d . . . . .
F16 F 0.20522(16) -0.15973(15) 0.76874(13) 0.0253(5) Uani 1 1 d . . . . .
F17 F 0.27753(17) -0.29267(16) 0.71134(14) 0.0297(5) Uani 1 1 d . . . . .
F18 F 0.46622(18) -0.30513(17) 0.63635(15) 0.0313(5) Uani 1 1 d . . . . .
F19 F 0.57914(16) -0.17998(16) 0.62293(15) 0.0300(5) Uani 1 1 d . . . . .
F20 F 0.50902(15) -0.04658(15) 0.67914(14) 0.0246(4) Uani 1 1 d . . . . .
C75 C 0.2177(3) 0.3549(4) 0.3826(3) 0.0434(11) Uani 1 1 d . . . . .
H75 H 0.2543 0.2875 0.4172 0.052 Uiso 1 1 calc R U . . .
C76 C 0.2490(4) 0.4087(4) 0.3001(4) 0.0553(13) Uani 1 1 d . . . . .
H76 H 0.3065 0.3781 0.2772 0.066 Uiso 1 1 calc R U . . .
C77 C 0.1997(5) 0.5039(5) 0.2511(4) 0.0629(15) Uani 1 1 d . . . . .
H77 H 0.2236 0.5408 0.1945 0.075 Uiso 1 1 calc R U . . .
C78 C 0.1141(6) 0.5495(4) 0.2820(4) 0.073(2) Uani 1 1 d . . . . .
H78 H 0.0788 0.6169 0.2462 0.087 Uiso 1 1 calc R U . . .
C79 C 0.0788(4) 0.4949(4) 0.3676(4) 0.0559(14) Uani 1 1 d . . . . .
H79 H 0.0202 0.5244 0.3904 0.067 Uiso 1 1 calc R U . . .
C80 C 0.1339(4) 0.3976(4) 0.4157(3) 0.0415(10) Uani 1 1 d . . . . .
Cl1 Cl 0.09740(14) 0.32801(13) 0.52149(10) 0.0743(4) Uani 1 1 d . . . . .
C87 C 1.4722(7) 0.5441(7) -0.1577(6) 0.022(2) Uiso 0.452(15) 1 d . . P C 5
H80 H 1.5312 0.5512 -0.1925 0.026 Uiso 0.452(15) 1 calc R U P C 5
C89 C 1.4158(7) 0.4799(6) -0.1555(6) 0.022(2) Uiso 0.452(15) 1 d . . P C 5
H81 H 1.4366 0.4440 -0.1888 0.026 Uiso 0.452(15) 1 calc R U P C 5
C92 C 1.3306(8) 0.4690(6) -0.1051(6) 0.015(2) Uiso 0.452(15) 1 d . . P C 5
H82 H 1.2924 0.4259 -0.1043 0.018 Uiso 0.452(15) 1 calc R U P C 5
C93 C 1.3562(9) 0.5849(9) -0.0598(8) 0.025(3) Uiso 0.452(15) 1 d . . P C 5
H83 H 1.3340 0.6213 -0.0270 0.030 Uiso 0.452(15) 1 calc R U P C 5
C95 C 1.3003(8) 0.5190(8) -0.0564(8) 0.017(3) Uiso 0.452(15) 1 d . . P C 5
C85 C 1.4426(7) 0.5974(7) -0.1097(7) 0.021(2) Uiso 0.452(15) 1 d . . P C 5
H84 H 1.4804 0.6411 -0.1111 0.025 Uiso 0.452(15) 1 calc R U P C 5
C90 C 1.3548(8) 0.4740(6) -0.0908(6) 0.029(2) Uiso 0.548(15) 1 d . . P C 6
H85 H 1.3270 0.4241 -0.0893 0.035 Uiso 0.548(15) 1 calc R U P C 6
C91 C 1.4354(6) 0.6172(6) -0.0919(6) 0.025(2) Uiso 0.548(15) 1 d . . P C 6
H86 H 1.4640 0.6661 -0.0920 0.031 Uiso 0.548(15) 1 calc R U P C 6
C88 C 1.4817(6) 0.5649(5) -0.1369(5) 0.0214(19) Uiso 0.548(15) 1 d . . P C 6
H87 H 1.5423 0.5784 -0.1677 0.026 Uiso 0.548(15) 1 calc R U P C 6
C94 C 1.3488(7) 0.5993(7) -0.0472(6) 0.021(2) Uiso 0.548(15) 1 d . . P C 6
H88 H 1.3165 0.6367 -0.0172 0.025 Uiso 0.548(15) 1 calc R U P C 6
C96 C 1.3072(7) 0.5272(7) -0.0448(6) 0.018(3) Uiso 0.548(15) 1 d . . P C 6
C97 C 1.4428(7) 0.4931(6) -0.1389(5) 0.027(2) Uiso 0.548(15) 1 d . . P C 6
H89 H 1.4743 0.4583 -0.1715 0.032 Uiso 0.548(15) 1 calc R U P C 6


_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
C1 C50 1.381(5) . ?
C1 C8 1.399(5) . ?
C1 C96 1.484(9) . ?
C1 C95 1.493(11) . ?
C8 N1 1.405(4) . ?
C8 C9 1.434(5) . ?
C9 C10 1.344(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.439(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(5) . ?
C11 N1 1.401(5) . ?
C12 C19 1.389(5) . ?
C12 C13 1.483(5) . ?
C13 C14 1.389(5) . ?
C13 C18 1.398(5) . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N3 1.379(6) . ?
C19 C20 1.415(5) . ?
C19 S1 1.762(5) . ?
C20 C21 1.350(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(6) . ?
C22 N3 1.408(6) . ?
C22 S1 1.681(5) . ?
C23 C36 1.397(5) . ?
C23 C24 1.493(9) . ?
C23 C35 1.505(16) . ?
C24 C29 1.444(13) . ?
C24 C25 1.364(11) . ?
C25 C26 1.382(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.352(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(13) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.45(2) . ?
C30 C31 1.393(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.269(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.199(19) . ?
C34 H34 0.9500 . ?
C36 N2 1.404(4) . ?
C36 C37 1.431(5) . ?
C37 C38 1.334(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.441(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(5) . ?
C39 N2 1.412(5) . ?
C40 C47 1.380(5) . ?
C40 C41 1.491(5) . ?
C41 C42 1.390(5) . ?
C41 C46 1.399(5) . ?
C42 C43 1.383(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.416(5) . ?
C47 N4 1.465(11) . ?
C47 S2 1.708(4) . ?
C48 C49 1.356(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.412(5) . ?
C49 H49 0.9500 . ?
C50 N4 1.474(10) . ?
C50 S2 1.695(4) . ?
N1 Ni1 1.966(3) . ?
N2 Ni1 1.974(3) . ?
N3 Ni1 2.019(5) . ?
N4 Ni1 2.092(11) . ?
S1 Ni1 1.872(3) . ?
S2 Ni1 2.0062(15) . ?
B1 C69 1.643(5) . ?
B1 C57 1.644(5) . ?
B1 C51 1.648(5) . ?
B1 C63 1.659(5) . ?
C51 C56 1.372(5) . ?
C51 C52 1.395(5) . ?
C52 F1 1.345(4) . ?
C52 C53 1.379(5) . ?
C53 F2 1.345(4) . ?
C53 C54 1.364(6) . ?
C54 F3 1.346(4) . ?
C54 C55 1.368(5) . ?
C55 F4 1.337(4) . ?
C55 C56 1.386(5) . ?
C56 F5 1.357(4) . ?
C57 C58 1.382(5) . ?
C57 C62 1.391(5) . ?
C58 F6 1.348(4) . ?
C58 C59 1.384(5) . ?
C59 F7 1.345(5) . ?
C59 C60 1.372(6) . ?
C60 F8 1.344(5) . ?
C60 C61 1.371(7) . ?
C61 F9 1.348(5) . ?
C61 C62 1.374(5) . ?
C62 F10 1.352(5) . ?
C63 C64 1.385(5) . ?
C63 C68 1.386(5) . ?
C64 F11 1.354(4) . ?
C64 C65 1.381(5) . ?
C65 F12 1.344(4) . ?
C65 C66 1.365(5) . ?
C66 F13 1.341(4) . ?
C66 C67 1.375(5) . ?
C67 F14 1.351(4) . ?
C67 C68 1.371(5) . ?
C68 F15 1.356(4) . ?
C69 C70 1.383(5) . ?
C69 C74 1.397(5) . ?
C70 F16 1.353(4) . ?
C70 C71 1.377(5) . ?
C71 F17 1.346(4) . ?
C71 C72 1.376(5) . ?
C72 F18 1.340(4) . ?
C72 C73 1.376(5) . ?
C73 F19 1.344(4) . ?
C73 C74 1.380(5) . ?
C74 F20 1.345(4) . ?
C75 C76 1.365(7) . ?
C75 C80 1.369(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.337(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.384(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.428(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.377(7) . ?
C79 H79 0.9500 . ?
C80 Cl1 1.733(5) . ?
C87 C85 1.388(14) . ?
C87 C89 1.403(13) . ?
C87 H80 0.9500 . ?
C89 C92 1.373(12) . ?
C89 H81 0.9500 . ?
C92 C95 1.357(15) . ?
C92 H82 0.9500 . ?
C93 C85 1.384(15) . ?
C93 C95 1.416(16) . ?
C93 H83 0.9500 . ?
C85 H84 0.9500 . ?
C90 C97 1.402(12) . ?
C90 C96 1.401(12) . ?
C90 H85 0.9500 . ?
C91 C94 1.358(11) . ?
C91 C88 1.374(11) . ?
C91 H86 0.9500 . ?
C88 C97 1.386(11) . ?
C88 H87 0.9500 . ?
C94 C96 1.382(13) . ?
C94 H88 0.9500 . ?
C97 H89 0.9500 . ?

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
C50 C1 C8 122.1(3) . . ?
C50 C1 C96 119.7(4) . . ?
C8 C1 C96 117.8(4) . . ?
C50 C1 C95 117.3(5) . . ?
C8 C1 C95 120.5(5) . . ?
C1 C8 N1 128.3(3) . . ?
C1 C8 C9 122.0(3) . . ?
N1 C8 C9 109.7(3) . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
C9 C10 C11 107.7(3) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 H10 126.2 . . ?
C12 C11 N1 126.8(3) . . ?
C12 C11 C10 123.3(3) . . ?
N1 C11 C10 109.8(3) . . ?
C19 C12 C11 122.1(3) . . ?
C19 C12 C13 118.4(3) . . ?
C11 C12 C13 119.4(3) . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 C12 120.8(3) . . ?
C18 C13 C12 120.4(3) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
N3 C19 C12 126.3(4) . . ?
N3 C19 C20 106.5(4) . . ?
C12 C19 C20 126.4(3) . . ?
C12 C19 S1 117.6(3) . . ?
C20 C19 S1 113.4(3) . . ?
C21 C20 C19 108.8(3) . . ?
C21 C20 H20 125.6 . . ?
C19 C20 H20 125.6 . . ?
C20 C21 C22 108.9(3) . . ?
C20 C21 H21 125.5 . . ?
C22 C21 H21 125.5 . . ?
C23 C22 C21 126.2(3) . . ?
C23 C22 N3 127.6(4) . . ?
C21 C22 N3 105.9(4) . . ?
C23 C22 S1 113.3(3) . . ?
C21 C22 S1 116.4(3) . . ?
C36 C23 C22 122.9(3) . . ?
C36 C23 C24 122.8(5) . . ?
C22 C23 C24 114.2(5) . . ?
C36 C23 C35 112.9(7) . . ?
C22 C23 C35 124.1(7) . . ?
C29 C24 C25 117.2(7) . . ?
C29 C24 C23 116.7(7) . . ?
C25 C24 C23 125.2(7) . . ?
C26 C25 C24 121.1(7) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 119.7(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.5(8) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.5(9) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 119.6(8) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C35 C30 C31 119.3(13) . . ?
C35 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 121.6(13) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 116.0(13) . . ?
C31 C32 H32 122.0 . . ?
C33 C32 H32 122.0 . . ?
C34 C33 C32 119.8(11) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 125.4(12) . . ?
C33 C34 H34 117.3 . . ?
C35 C34 H34 117.3 . . ?
C34 C35 C30 113.0(14) . . ?
C34 C35 C23 130.4(13) . . ?
C30 C35 C23 115.5(12) . . ?
C23 C36 N2 127.0(3) . . ?
C23 C36 C37 122.8(3) . . ?
N2 C36 C37 110.2(3) . . ?
C38 C37 C36 107.9(3) . . ?
C38 C37 H37 126.0 . . ?
C36 C37 H37 126.0 . . ?
C37 C38 C39 108.1(3) . . ?
C37 C38 H38 125.9 . . ?
C39 C38 H38 125.9 . . ?
C40 C39 N2 127.6(3) . . ?
C40 C39 C38 122.9(3) . . ?
N2 C39 C38 109.3(3) . . ?
C47 C40 C39 122.0(3) . . ?
C47 C40 C41 117.1(3) . . ?
C39 C40 C41 120.7(3) . . ?
C42 C41 C46 119.1(3) . . ?
C42 C41 C40 120.7(3) . . ?
C46 C41 C40 120.1(3) . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C40 C47 C48 128.4(3) . . ?
C40 C47 N4 125.6(5) . . ?
C48 C47 N4 102.7(5) . . ?
C40 C47 S2 119.4(3) . . ?
C48 C47 S2 111.7(3) . . ?
C49 C48 C47 111.0(3) . . ?
C49 C48 H48 124.5 . . ?
C47 C48 H48 124.5 . . ?
C48 C49 C50 111.5(3) . . ?
C48 C49 H49 124.3 . . ?
C50 C49 H49 124.3 . . ?
C1 C50 C49 129.5(3) . . ?
C1 C50 N4 125.8(5) . . ?
C49 C50 N4 102.3(5) . . ?
C1 C50 S2 117.6(3) . . ?
C49 C50 S2 112.1(3) . . ?
C11 N1 C8 104.8(3) . . ?
C11 N1 Ni1 126.6(2) . . ?
C8 N1 Ni1 127.8(2) . . ?
C36 N2 C39 104.3(3) . . ?
C36 N2 Ni1 125.8(2) . . ?
C39 N2 Ni1 129.8(2) . . ?
C19 N3 C22 108.5(4) . . ?
C19 N3 Ni1 126.8(4) . . ?
C22 N3 Ni1 123.8(4) . . ?
C47 N4 C50 108.1(7) . . ?
C47 N4 Ni1 125.6(6) . . ?
C50 N4 Ni1 124.0(6) . . ?
C22 S1 C19 82.1(3) . . ?
C22 S1 Ni1 117.3(2) . . ?
C19 S1 Ni1 114.2(2) . . ?
C50 S2 C47 88.7(2) . . ?
C50 S2 Ni1 117.14(15) . . ?
C47 S2 Ni1 117.31(15) . . ?
S1 Ni1 N1 94.18(13) . . ?
S1 Ni1 N2 88.03(13) . . ?
N1 Ni1 N2 177.75(13) . . ?
N1 Ni1 S2 88.85(10) . . ?
N2 Ni1 S2 89.11(10) . . ?
N1 Ni1 N3 89.54(17) . . ?
N2 Ni1 N3 92.66(17) . . ?
S2 Ni1 N3 167.74(19) . . ?
S1 Ni1 N4 165.5(4) . . ?
N1 Ni1 N4 90.0(3) . . ?
N2 Ni1 N4 87.7(3) . . ?
C69 B1 C57 114.4(3) . . ?
C69 B1 C51 112.5(3) . . ?
C57 B1 C51 103.6(3) . . ?
C69 B1 C63 101.1(3) . . ?
C57 B1 C63 111.7(3) . . ?
C51 B1 C63 114.0(3) . . ?
C56 C51 C52 113.7(3) . . ?
C56 C51 B1 128.0(3) . . ?
C52 C51 B1 118.3(3) . . ?
F1 C52 C53 116.6(3) . . ?
F1 C52 C51 119.6(3) . . ?
C53 C52 C51 123.8(3) . . ?
F2 C53 C54 119.9(3) . . ?
F2 C53 C52 120.6(4) . . ?
C54 C53 C52 119.5(3) . . ?
F3 C54 C53 120.6(3) . . ?
F3 C54 C55 119.7(4) . . ?
C53 C54 C55 119.7(3) . . ?
F4 C55 C54 120.2(3) . . ?
F4 C55 C56 120.8(3) . . ?
C54 C55 C56 119.0(3) . . ?
F5 C56 C51 121.2(3) . . ?
F5 C56 C55 114.4(3) . . ?
C51 C56 C55 124.4(3) . . ?
C58 C57 C62 113.1(3) . . ?
C58 C57 B1 128.6(3) . . ?
C62 C57 B1 118.3(3) . . ?
F6 C58 C57 121.5(3) . . ?
F6 C58 C59 114.6(3) . . ?
C57 C58 C59 123.9(4) . . ?
F7 C59 C60 120.0(4) . . ?
F7 C59 C58 120.1(4) . . ?
C60 C59 C58 119.9(4) . . ?
F8 C60 C59 121.1(4) . . ?
F8 C60 C61 120.2(4) . . ?
C59 C60 C61 118.8(4) . . ?
F9 C61 C60 120.3(4) . . ?
F9 C61 C62 120.3(4) . . ?
C60 C61 C62 119.3(4) . . ?
F10 C62 C61 116.2(4) . . ?
F10 C62 C57 118.9(3) . . ?
C61 C62 C57 124.8(4) . . ?
C64 C63 C68 112.7(3) . . ?
C64 C63 B1 127.1(3) . . ?
C68 C63 B1 119.9(3) . . ?
F11 C64 C65 114.5(3) . . ?
F11 C64 C63 121.1(3) . . ?
C65 C64 C63 124.4(3) . . ?
F12 C65 C66 119.7(3) . . ?
F12 C65 C64 120.4(3) . . ?
C66 C65 C64 119.9(3) . . ?
F13 C66 C65 120.2(3) . . ?
F13 C66 C67 121.3(3) . . ?
C65 C66 C67 118.5(3) . . ?
F14 C67 C68 120.2(3) . . ?
F14 C67 C66 120.1(3) . . ?
C68 C67 C66 119.7(3) . . ?
F15 C68 C67 115.7(3) . . ?
F15 C68 C63 119.5(3) . . ?
C67 C68 C63 124.8(3) . . ?
C70 C69 C74 112.8(3) . . ?
C70 C69 B1 119.5(3) . . ?
C74 C69 B1 127.3(3) . . ?
F16 C70 C71 115.3(3) . . ?
F16 C70 C69 119.3(3) . . ?
C71 C70 C69 125.4(3) . . ?
F17 C71 C72 120.0(3) . . ?
F17 C71 C70 120.6(3) . . ?
C72 C71 C70 119.3(3) . . ?
F18 C72 C73 120.8(3) . . ?
F18 C72 C71 120.8(3) . . ?
C73 C72 C71 118.4(3) . . ?
F19 C73 C72 119.2(3) . . ?
F19 C73 C74 120.5(3) . . ?
C72 C73 C74 120.3(3) . . ?
F20 C74 C73 115.0(3) . . ?
F20 C74 C69 121.2(3) . . ?
C73 C74 C69 123.9(3) . . ?
C76 C75 C80 120.3(5) . . ?
C76 C75 H75 119.9 . . ?
C80 C75 H75 119.9 . . ?
C77 C76 C75 120.7(6) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76 C77 C78 120.7(6) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C77 C78 C79 120.0(5) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 116.7(5) . . ?
C80 C79 H79 121.6 . . ?
C78 C79 H79 121.6 . . ?
C75 C80 C79 121.7(5) . . ?
C75 C80 Cl1 119.2(4) . . ?
C79 C80 Cl1 119.1(4) . . ?
C85 C87 C89 120.8(8) . . ?
C85 C87 H80 119.6 . . ?
C89 C87 H80 119.6 . . ?
C92 C89 C87 120.0(8) . . ?
C92 C89 H81 120.0 . . ?
C87 C89 H81 120.0 . . ?
C95 C92 C89 120.8(9) . . ?
C95 C92 H82 119.6 . . ?
C89 C92 H82 119.6 . . ?
C85 C93 C95 121.4(11) . . ?
C85 C93 H83 119.3 . . ?
C95 C93 H83 119.3 . . ?
C92 C95 C93 119.2(10) . . ?
C92 C95 C1 124.1(9) . . ?
C93 C95 C1 116.6(9) . . ?
C93 C85 C87 117.8(9) . . ?
C93 C85 H84 121.1 . . ?
C87 C85 H84 121.1 . . ?
C97 C90 C96 121.1(9) . . ?
C97 C90 H85 119.4 . . ?
C96 C90 H85 119.4 . . ?
C94 C91 C88 120.2(8) . . ?
C94 C91 H86 119.9 . . ?
C88 C91 H86 119.9 . . ?
C91 C88 C97 122.1(7) . . ?
C91 C88 H87 119.0 . . ?
C97 C88 H87 119.0 . . ?
C91 C94 C96 120.8(9) . . ?
C91 C94 H88 119.6 . . ?
C96 C94 H88 119.6 . . ?
C94 C96 C90 118.8(9) . . ?
C94 C96 C1 121.3(8) . . ?
C90 C96 C1 119.9(8) . . ?
C88 C97 C90 117.0(7) . . ?
C88 C97 H89 121.5 . . ?
C90 C97 H89 121.5 . . ?

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
C50 C1 C8 N1 14.6(6) . . . . ?
C96 C1 C8 N1 -157.6(6) . . . . ?
C95 C1 C8 N1 -170.8(7) . . . . ?
C50 C1 C8 C9 -167.9(4) . . . . ?
C96 C1 C8 C9 19.8(7) . . . . ?
C95 C1 C8 C9 6.6(8) . . . . ?
C1 C8 C9 C10 -177.5(4) . . . . ?
N1 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 C12 175.8(4) . . . . ?
C9 C10 C11 N1 -1.3(5) . . . . ?
N1 C11 C12 C19 -5.4(7) . . . . ?
C10 C11 C12 C19 178.0(4) . . . . ?
N1 C11 C12 C13 172.4(4) . . . . ?
C10 C11 C12 C13 -4.2(6) . . . . ?
C19 C12 C13 C14 121.5(4) . . . . ?
C11 C12 C13 C14 -56.4(5) . . . . ?
C19 C12 C13 C18 -58.0(5) . . . . ?
C11 C12 C13 C18 124.1(4) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
C12 C13 C14 C15 179.5(3) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C16 C17 C18 -1.1(6) . . . . ?
C16 C17 C18 C13 0.1(5) . . . . ?
C14 C13 C18 C17 0.9(5) . . . . ?
C12 C13 C18 C17 -179.6(3) . . . . ?
C11 C12 C19 N3 3.3(7) . . . . ?
C13 C12 C19 N3 -174.5(5) . . . . ?
C11 C12 C19 C20 171.7(4) . . . . ?
C13 C12 C19 C20 -6.1(6) . . . . ?
C11 C12 C19 S1 -28.0(5) . . . . ?
C13 C12 C19 S1 154.2(3) . . . . ?
N3 C19 C20 C21 -6.9(5) . . . . ?
C12 C19 C20 C21 -177.2(4) . . . . ?
S1 C19 C20 C21 21.7(5) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C21 C22 C23 -178.8(4) . . . . ?
C20 C21 C22 N3 6.9(5) . . . . ?
C20 C21 C22 S1 -23.3(5) . . . . ?
C21 C22 C23 C36 179.7(4) . . . . ?
N3 C22 C23 C36 -7.1(7) . . . . ?
S1 C22 C23 C36 23.6(5) . . . . ?
C21 C22 C23 C24 -3.5(7) . . . . ?
C21 C22 C23 C35 4.1(10) . . . . ?
C36 C23 C24 C29 -86.8(8) . . . . ?
C22 C23 C24 C29 96.5(8) . . . . ?
C36 C23 C24 C25 104.6(8) . . . . ?
C22 C23 C24 C25 -72.1(9) . . . . ?
C29 C24 C25 C26 11.9(12) . . . . ?
C23 C24 C25 C26 -179.5(7) . . . . ?
C24 C25 C26 C27 0.9(12) . . . . ?
C25 C26 C27 C28 -12.4(12) . . . . ?
C26 C27 C28 C29 10.1(14) . . . . ?
C25 C24 C29 C28 -14.2(13) . . . . ?
C23 C24 C29 C28 176.3(8) . . . . ?
C27 C28 C29 C24 3.2(15) . . . . ?
C35 C30 C31 C32 10(2) . . . . ?
C30 C31 C32 C33 8(2) . . . . ?
C31 C32 C33 C34 -13(2) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C33 C34 C35 C30 19(2) . . . . ?
C33 C34 C35 C23 -173.5(12) . . . . ?
C31 C30 C35 C34 -23(2) . . . . ?
C31 C30 C35 C23 167.2(12) . . . . ?
C36 C23 C35 C34 -83.7(17) . . . . ?
C22 C23 C35 C34 92.3(18) . . . . ?
C36 C23 C35 C30 83.3(13) . . . . ?
C22 C23 C35 C30 -100.7(12) . . . . ?
C22 C23 C36 N2 4.9(7) . . . . ?
C24 C23 C36 N2 -171.5(5) . . . . ?
C35 C23 C36 N2 -179.0(7) . . . . ?
C22 C23 C36 C37 -175.9(4) . . . . ?
C24 C23 C36 C37 7.6(7) . . . . ?
C35 C23 C36 C37 0.2(8) . . . . ?
C23 C36 C37 C38 -178.5(4) . . . . ?
N2 C36 C37 C38 0.7(5) . . . . ?
C36 C37 C38 C39 1.9(4) . . . . ?
C37 C38 C39 C40 171.9(4) . . . . ?
C37 C38 C39 N2 -3.9(5) . . . . ?
N2 C39 C40 C47 -4.4(6) . . . . ?
C38 C39 C40 C47 -179.4(4) . . . . ?
N2 C39 C40 C41 171.3(4) . . . . ?
C38 C39 C40 C41 -3.7(6) . . . . ?
C47 C40 C41 C42 117.4(4) . . . . ?
C39 C40 C41 C42 -58.5(5) . . . . ?
C47 C40 C41 C46 -59.4(5) . . . . ?
C39 C40 C41 C46 124.6(4) . . . . ?
C46 C41 C42 C43 -0.4(6) . . . . ?
C40 C41 C42 C43 -177.2(3) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C42 C43 C44 C45 0.0(6) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C44 C45 C46 C41 -0.6(6) . . . . ?
C42 C41 C46 C45 0.6(5) . . . . ?
C40 C41 C46 C45 177.5(3) . . . . ?
C39 C40 C47 C48 165.9(4) . . . . ?
C41 C40 C47 C48 -9.9(6) . . . . ?
C39 C40 C47 N4 9.9(10) . . . . ?
C41 C40 C47 N4 -166.0(8) . . . . ?
C39 C40 C47 S2 -22.6(5) . . . . ?
C41 C40 C47 S2 161.5(3) . . . . ?
C40 C47 C48 C49 -172.6(4) . . . . ?
N4 C47 C48 C49 -12.4(7) . . . . ?
S2 C47 C48 C49 15.4(4) . . . . ?
C47 C48 C49 C50 -0.3(5) . . . . ?
C8 C1 C50 C49 -173.8(4) . . . . ?
C96 C1 C50 C49 -1.7(8) . . . . ?
C95 C1 C50 C49 11.5(8) . . . . ?
C8 C1 C50 N4 -14.5(10) . . . . ?
C8 C1 C50 S2 17.5(5) . . . . ?
C48 C49 C50 C1 175.6(4) . . . . ?
C48 C49 C50 N4 12.7(7) . . . . ?
C48 C49 C50 S2 -15.1(4) . . . . ?
C12 C11 N1 C8 -175.5(4) . . . . ?
C10 C11 N1 C8 1.5(4) . . . . ?
C12 C11 N1 Ni1 13.4(6) . . . . ?
C10 C11 N1 Ni1 -169.6(3) . . . . ?
C1 C8 N1 C11 176.5(4) . . . . ?
C9 C8 N1 C11 -1.2(4) . . . . ?
C1 C8 N1 Ni1 -12.5(6) . . . . ?
C9 C8 N1 Ni1 169.8(3) . . . . ?
C23 C36 N2 C39 176.2(4) . . . . ?
C37 C36 N2 C39 -3.1(4) . . . . ?
C23 C36 N2 Ni1 -0.8(6) . . . . ?
C37 C36 N2 Ni1 180.0(3) . . . . ?
C40 C39 N2 C36 -171.4(4) . . . . ?
C38 C39 N2 C36 4.2(4) . . . . ?
C40 C39 N2 Ni1 5.4(6) . . . . ?
C38 C39 N2 Ni1 -179.0(3) . . . . ?
C12 C19 N3 C22 -178.5(4) . . . . ?
C20 C19 N3 C22 11.2(6) . . . . ?
C12 C19 N3 Ni1 -9.1(8) . . . . ?
C20 C19 N3 Ni1 -179.4(4) . . . . ?
C23 C22 N3 C19 174.5(4) . . . . ?
C21 C22 N3 C19 -11.2(6) . . . . ?
C23 C22 N3 Ni1 4.8(8) . . . . ?
C21 C22 N3 Ni1 179.0(4) . . . . ?
C40 C47 N4 C50 -178.9(5) . . . . ?
C48 C47 N4 C50 20.2(10) . . . . ?
C40 C47 N4 Ni1 -15.5(15) . . . . ?
C48 C47 N4 Ni1 -176.4(8) . . . . ?
C1 C50 N4 C47 176.0(5) . . . . ?
C49 C50 N4 C47 -20.3(10) . . . . ?
C1 C50 N4 Ni1 12.2(14) . . . . ?
C49 C50 N4 Ni1 176.0(8) . . . . ?
C23 C22 S1 C19 -172.3(3) . . . . ?
C21 C22 S1 C19 29.1(4) . . . . ?
C23 C22 S1 Ni1 -59.1(4) . . . . ?
C21 C22 S1 Ni1 142.3(3) . . . . ?
C12 C19 S1 C22 168.8(3) . . . . ?
C20 C19 S1 C22 -28.4(3) . . . . ?
C12 C19 S1 Ni1 52.3(4) . . . . ?
C20 C19 S1 Ni1 -144.8(3) . . . . ?
C1 C50 S2 C47 -169.3(3) . . . . ?
C49 C50 S2 C47 20.0(3) . . . . ?
C1 C50 S2 Ni1 -49.1(4) . . . . ?
C49 C50 S2 Ni1 140.3(3) . . . . ?
C40 C47 S2 C50 167.1(4) . . . . ?
C48 C47 S2 C50 -20.1(3) . . . . ?
C40 C47 S2 Ni1 47.0(4) . . . . ?
C48 C47 S2 Ni1 -140.2(3) . . . . ?
C22 S1 Ni1 N1 -129.9(3) . . . . ?
C19 S1 Ni1 N1 -36.3(3) . . . . ?
C22 S1 Ni1 N2 50.6(3) . . . . ?
C19 S1 Ni1 N2 144.2(2) . . . . ?
C22 S1 Ni1 N4 123.6(11) . . . . ?
C19 S1 Ni1 N4 -142.8(12) . . . . ?
C69 B1 C51 C56 -127.8(4) . . . . ?
C57 B1 C51 C56 108.1(4) . . . . ?
C63 B1 C51 C56 -13.5(5) . . . . ?
C69 B1 C51 C52 55.7(4) . . . . ?
C57 B1 C51 C52 -68.4(4) . . . . ?
C63 B1 C51 C52 170.0(3) . . . . ?
C56 C51 C52 F1 -179.3(3) . . . . ?
B1 C51 C52 F1 -2.3(5) . . . . ?
C56 C51 C52 C53 2.4(5) . . . . ?
B1 C51 C52 C53 179.3(3) . . . . ?
F1 C52 C53 F2 -0.7(5) . . . . ?
C51 C52 C53 F2 177.7(3) . . . . ?
F1 C52 C53 C54 -179.3(3) . . . . ?
C51 C52 C53 C54 -0.9(6) . . . . ?
F2 C53 C54 F3 1.8(6) . . . . ?
C52 C53 C54 F3 -179.5(3) . . . . ?
F2 C53 C54 C55 -179.4(3) . . . . ?
C52 C53 C54 C55 -0.8(6) . . . . ?
F3 C54 C55 F4 0.0(5) . . . . ?
C53 C54 C55 F4 -178.8(3) . . . . ?
F3 C54 C55 C56 179.6(3) . . . . ?
C53 C54 C55 C56 0.8(6) . . . . ?
C52 C51 C56 F5 176.7(3) . . . . ?
B1 C51 C56 F5 0.1(5) . . . . ?
C52 C51 C56 C55 -2.4(5) . . . . ?
B1 C51 C56 C55 -179.0(3) . . . . ?
F4 C55 C56 F5 1.3(5) . . . . ?
C54 C55 C56 F5 -178.2(3) . . . . ?
F4 C55 C56 C51 -179.6(3) . . . . ?
C54 C55 C56 C51 0.9(6) . . . . ?
C69 B1 C57 C58 -10.3(5) . . . . ?
C51 B1 C57 C58 112.5(4) . . . . ?
C63 B1 C57 C58 -124.4(4) . . . . ?
C69 B1 C57 C62 171.7(3) . . . . ?
C51 B1 C57 C62 -65.5(4) . . . . ?
C63 B1 C57 C62 57.6(4) . . . . ?
C62 C57 C58 F6 176.4(3) . . . . ?
B1 C57 C58 F6 -1.7(5) . . . . ?
C62 C57 C58 C59 -4.5(5) . . . . ?
B1 C57 C58 C59 177.4(3) . . . . ?
F6 C58 C59 F7 2.6(5) . . . . ?
C57 C58 C59 F7 -176.5(3) . . . . ?
F6 C58 C59 C60 -177.5(3) . . . . ?
C57 C58 C59 C60 3.4(6) . . . . ?
F7 C59 C60 F8 -0.7(6) . . . . ?
C58 C59 C60 F8 179.4(3) . . . . ?
F7 C59 C60 C61 179.4(3) . . . . ?
C58 C59 C60 C61 -0.5(6) . . . . ?
F8 C60 C61 F9 0.5(6) . . . . ?
C59 C60 C61 F9 -179.6(3) . . . . ?
F8 C60 C61 C62 179.3(3) . . . . ?
C59 C60 C61 C62 -0.8(6) . . . . ?
F9 C61 C62 F10 1.3(5) . . . . ?
C60 C61 C62 F10 -177.4(3) . . . . ?
F9 C61 C62 C57 178.1(3) . . . . ?
C60 C61 C62 C57 -0.6(6) . . . . ?
C58 C57 C62 F10 179.9(3) . . . . ?
B1 C57 C62 F10 -1.8(5) . . . . ?
C58 C57 C62 C61 3.1(5) . . . . ?
B1 C57 C62 C61 -178.6(3) . . . . ?
C69 B1 C63 C64 -105.8(4) . . . . ?
C57 B1 C63 C64 16.3(5) . . . . ?
C51 B1 C63 C64 133.3(4) . . . . ?
C69 B1 C63 C68 67.1(4) . . . . ?
C57 B1 C63 C68 -170.8(3) . . . . ?
C51 B1 C63 C68 -53.8(4) . . . . ?
C68 C63 C64 F11 -178.7(3) . . . . ?
B1 C63 C64 F11 -5.4(5) . . . . ?
C68 C63 C64 C65 1.4(5) . . . . ?
B1 C63 C64 C65 174.7(3) . . . . ?
F11 C64 C65 F12 0.1(5) . . . . ?
C63 C64 C65 F12 180.0(3) . . . . ?
F11 C64 C65 C66 -179.6(3) . . . . ?
C63 C64 C65 C66 0.3(6) . . . . ?
F12 C65 C66 F13 -1.1(5) . . . . ?
C64 C65 C66 F13 178.6(3) . . . . ?
F12 C65 C66 C67 179.2(3) . . . . ?
C64 C65 C66 C67 -1.1(5) . . . . ?
F13 C66 C67 F14 0.7(5) . . . . ?
C65 C66 C67 F14 -179.5(3) . . . . ?
F13 C66 C67 C68 -179.6(3) . . . . ?
C65 C66 C67 C68 0.2(5) . . . . ?
F14 C67 C68 F15 1.6(5) . . . . ?
C66 C67 C68 F15 -178.1(3) . . . . ?
F14 C67 C68 C63 -178.5(3) . . . . ?
C66 C67 C68 C63 1.8(6) . . . . ?
C64 C63 C68 F15 177.4(3) . . . . ?
B1 C63 C68 F15 3.5(5) . . . . ?
C64 C63 C68 C67 -2.4(5) . . . . ?
B1 C63 C68 C67 -176.3(3) . . . . ?
C57 B1 C69 C70 -53.1(4) . . . . ?
C51 B1 C69 C70 -171.0(3) . . . . ?
C63 B1 C69 C70 67.0(4) . . . . ?
C57 B1 C69 C74 134.9(3) . . . . ?
C51 B1 C69 C74 17.0(5) . . . . ?
C63 B1 C69 C74 -104.9(4) . . . . ?
C74 C69 C70 F16 176.3(3) . . . . ?
B1 C69 C70 F16 3.2(5) . . . . ?
C74 C69 C70 C71 -2.9(5) . . . . ?
B1 C69 C70 C71 -175.9(3) . . . . ?
F16 C70 C71 F17 0.3(5) . . . . ?
C69 C70 C71 F17 179.4(3) . . . . ?
F16 C70 C71 C72 -177.5(3) . . . . ?
C69 C70 C71 C72 1.7(5) . . . . ?
F17 C71 C72 F18 1.3(5) . . . . ?
C70 C71 C72 F18 179.0(3) . . . . ?
F17 C71 C72 C73 -177.5(3) . . . . ?
C70 C71 C72 C73 0.2(5) . . . . ?
F18 C72 C73 F19 0.3(5) . . . . ?
C71 C72 C73 F19 179.1(3) . . . . ?
F18 C72 C73 C74 -179.5(3) . . . . ?
C71 C72 C73 C74 -0.7(5) . . . . ?
F19 C73 C74 F20 -0.9(5) . . . . ?
C72 C73 C74 F20 178.9(3) . . . . ?
F19 C73 C74 C69 179.5(3) . . . . ?
C72 C73 C74 C69 -0.7(5) . . . . ?
C70 C69 C74 F20 -177.2(3) . . . . ?
B1 C69 C74 F20 -4.8(5) . . . . ?
C70 C69 C74 C73 2.4(5) . . . . ?
B1 C69 C74 C73 174.7(3) . . . . ?
C80 C75 C76 C77 1.1(8) . . . . ?
C75 C76 C77 C78 -1.6(8) . . . . ?
C76 C77 C78 C79 1.0(8) . . . . ?
C77 C78 C79 C80 0.1(7) . . . . ?
C76 C75 C80 C79 0.1(7) . . . . ?
C76 C75 C80 Cl1 -178.9(4) . . . . ?
C78 C79 C80 C75 -0.7(7) . . . . ?
C78 C79 C80 Cl1 178.3(4) . . . . ?
C85 C87 C89 C92 -0.2(13) . . . . ?
C87 C89 C92 C95 -0.6(13) . . . . ?
C89 C92 C95 C93 1.5(15) . . . . ?
C89 C92 C95 C1 -174.9(8) . . . . ?
C85 C93 C95 C92 -1.7(16) . . . . ?
C85 C93 C95 C1 175.0(8) . . . . ?
C50 C1 C95 C92 53.8(11) . . . . ?
C8 C1 C95 C92 -121.0(9) . . . . ?
C50 C1 C95 C93 -122.7(8) . . . . ?
C8 C1 C95 C93 62.5(11) . . . . ?
C95 C93 C85 C87 0.9(14) . . . . ?
C89 C87 C85 C93 0.1(13) . . . . ?
C94 C91 C88 C97 0.2(11) . . . . ?
C88 C91 C94 C96 1.2(12) . . . . ?
C91 C94 C96 C90 -1.1(13) . . . . ?
C91 C94 C96 C1 178.5(7) . . . . ?
C97 C90 C96 C94 -0.3(13) . . . . ?
C97 C90 C96 C1 -180.0(7) . . . . ?
C50 C1 C96 C94 -123.9(7) . . . . ?
C8 C1 C96 C94 48.5(10) . . . . ?
C50 C1 C96 C90 55.7(9) . . . . ?
C8 C1 C96 C90 -131.8(7) . . . . ?
C91 C88 C97 C90 -1.5(11) . . . . ?
C96 C90 C97 C88 1.6(12) . . . . ?

_refine_diff_density_max         2.374
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.083



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2167305'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Yasuda'
;Diffraction and Scattering Division, Japan Synchrotron Radiation Research Institute
Japan
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H28 Cl N3 Ni S, C11 H9 B F2 N2 O2, 1.258(C H2 Cl2)'
_chemical_formula_sum            'C56.28 H39.56 B Cl3.56 F2 N5 Ni O2 S'
_chemical_formula_weight         1083.45

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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                   13.066(3)
_cell_length_b                   13.295(3)
_cell_length_c                   15.987(4)
_cell_angle_alpha                113.935(9)
_cell_angle_beta                 91.484(8)
_cell_angle_gamma                92.340(8)
_cell_volume                     2533.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      34.06
_exptl_crystal_description       plate

_exptl_crystal_colour            brown

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1111
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.668
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;


_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.391

_diffrn_reflns_number            37396
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         35.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.757
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.757
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.757
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             17602
_reflns_number_gt                12995
_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       
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'

_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'



_computing_molecular_graphics    ?

_diffrn_source_type              ?


_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'

_computing_publication_material  ?
_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)+(0.1718P)²+2.6748P] 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         17602
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0963
_refine_ls_wR_factor_ref         0.2881
_refine_ls_wR_factor_gt          0.2626
_refine_ls_goodness_of_fit_ref   1.016
_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
C1 C 0.3262(2) 0.2389(2) 0.9022(2) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.3163(3) 0.1318(3) 0.8330(2) 0.0296(6) Uani 1 1 d . . . . .
H2 H 0.3521 0.1141 0.7782 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2537(3) 0.0514(3) 0.8447(3) 0.0378(8) Uani 1 1 d . . . . .
H3 H 0.2443 -0.0202 0.7967 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2057(3) 0.0754(3) 0.9253(3) 0.0380(9) Uani 1 1 d . . . . .
H4 H 0.1662 0.0192 0.9342 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2145(3) 0.1818(3) 0.9944(3) 0.0350(8) Uani 1 1 d . . . . .
H5 H 0.1801 0.1984 1.0497 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2738(2) 0.2633(3) 0.9819(2) 0.0265(6) Uani 1 1 d . . . . .
H6 H 0.2785 0.3362 1.0282 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3895(2) 0.3280(2) 0.8910(2) 0.0249(6) Uani 1 1 d . . . . .
C8 C 0.3373(2) 0.4169(2) 0.8891(2) 0.0258(6) Uani 1 1 d . . . . .
C9 C 0.2331(2) 0.4227(3) 0.8689(2) 0.0249(5) Uani 1 1 d . . . . .
H9 H 0.1815 0.3689 0.8663 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2134(2) 0.5146(2) 0.8532(2) 0.0246(5) Uani 1 1 d . . . . .
H10 H 0.1467 0.5306 0.8387 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3018(2) 0.5829(2) 0.8607(2) 0.0237(5) Uani 1 1 d . . . . .
C12 C 0.3153(2) 0.6693(2) 0.8320(2) 0.0255(6) Uani 1 1 d . . . . .
C13 C 0.2199(2) 0.7210(3) 0.8213(3) 0.0294(6) Uani 1 1 d . . . . .
C14 C 0.1913(3) 0.7279(3) 0.7386(3) 0.0345(7) Uani 1 1 d . . . . .
H14 H 0.2334 0.6995 0.6875 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1009(3) 0.7766(3) 0.7319(3) 0.0413(9) Uani 1 1 d . . . . .
H15 H 0.0821 0.7820 0.6761 0.050 Uiso 1 1 calc R U . . .
C16 C 0.0385(3) 0.8168(3) 0.8045(4) 0.0430(10) Uani 1 1 d . . . . .
H16 H -0.0231 0.8496 0.7988 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0650(3) 0.8095(3) 0.8863(3) 0.0393(9) Uani 1 1 d . . . . .
H17 H 0.0215 0.8370 0.9365 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1552(3) 0.7620(3) 0.8949(3) 0.0331(7) Uani 1 1 d . . . . .
H18 H 0.1733 0.7573 0.9511 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4101(2) 0.7032(3) 0.8105(3) 0.0314(7) Uani 1 1 d . . . . .
C20 C 0.4224(3) 0.7918(3) 0.7802(3) 0.0356(8) Uani 1 1 d . . . . .
H20 H 0.3703 0.8373 0.7755 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5222(3) 0.7979(3) 0.7596(3) 0.0372(8) Uani 1 1 d . . . . .
H21 H 0.5527 0.8486 0.7382 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5728(2) 0.7137(3) 0.7763(3) 0.0305(7) Uani 1 1 d . . . . .
C23 C 0.6767(2) 0.6938(3) 0.7616(2) 0.0264(6) Uani 1 1 d . . . . .
C24 C 0.7392(2) 0.7702(3) 0.7333(3) 0.0287(6) Uani 1 1 d . . . . .
C25 C 0.7526(3) 0.8829(3) 0.7903(3) 0.0354(8) Uani 1 1 d . . . . .
H25 H 0.7211 0.9112 0.8476 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8111(3) 0.9539(3) 0.7640(4) 0.0452(11) Uani 1 1 d . . . . .
H26 H 0.8191 1.0301 0.8030 0.054 Uiso 1 1 calc R U . . .
C27 C 0.8575(3) 0.9135(4) 0.6814(4) 0.0491(12) Uani 1 1 d . . . . .
H27 H 0.8966 0.9622 0.6630 0.059 Uiso 1 1 calc R U . . .
C28 C 0.8473(4) 0.8005(4) 0.6242(3) 0.0497(12) Uani 1 1 d . . . . .
H28 H 0.8811 0.7722 0.5680 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7871(3) 0.7302(4) 0.6506(3) 0.0410(9) Uani 1 1 d . . . . .
H29 H 0.7788 0.6540 0.6114 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7278(2) 0.6093(2) 0.7731(2) 0.0230(5) Uani 1 1 d . . . . .
C31 C 0.8371(2) 0.5967(3) 0.7682(2) 0.0277(6) Uani 1 1 d . . . . .
H31 H 0.8860 0.6412 0.7536 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8567(2) 0.5101(3) 0.7883(2) 0.0267(6) Uani 1 1 d . . . . .
H32 H 0.9220 0.4823 0.7907 0.032 Uiso 1 1 calc R U . . .
C33 C 0.7604(2) 0.4675(2) 0.8055(2) 0.0223(5) Uani 1 1 d . . . . .
C34 C 0.7493(2) 0.3792(2) 0.8317(2) 0.0211(5) Uani 1 1 d . . . . .
C35 C 0.8440(2) 0.3226(2) 0.8367(2) 0.0231(5) Uani 1 1 d . . . . .
C36 C 0.8970(3) 0.3497(4) 0.9209(3) 0.0380(8) Uani 1 1 d . . . . .
H36 H 0.8723 0.4037 0.9753 0.046 Uiso 1 1 calc R U . . .
C37 C 0.9857(3) 0.2973(4) 0.9248(3) 0.0459(10) Uani 1 1 d . . . . .
H37 H 1.0219 0.3160 0.9819 0.055 Uiso 1 1 calc R U . . .
C38 C 1.0216(2) 0.2181(3) 0.8458(3) 0.0358(8) Uani 1 1 d . . . . .
H38 H 1.0818 0.1818 0.8490 0.043 Uiso 1 1 calc R U . . .
C39 C 0.9703(3) 0.1918(3) 0.7625(3) 0.0330(7) Uani 1 1 d . . . . .
H39 H 0.9956 0.1379 0.7084 0.040 Uiso 1 1 calc R U . . .
C40 C 0.8814(2) 0.2440(3) 0.7575(2) 0.0289(6) Uani 1 1 d . . . . .
H40 H 0.8464 0.2259 0.7000 0.035 Uiso 1 1 calc R U . . .
C41 C 0.6571(2) 0.3400(2) 0.8540(2) 0.0227(5) Uani 1 1 d . . . . .
C42 C 0.6487(2) 0.2449(3) 0.8765(2) 0.0278(6) Uani 1 1 d . . . . .
H42 H 0.7031 0.2016 0.8807 0.033 Uiso 1 1 calc R U . . .
C43 C 0.5491(2) 0.2297(3) 0.8904(3) 0.0290(6) Uani 1 1 d . . . . .
H43 H 0.5198 0.1724 0.9048 0.035 Uiso 1 1 calc R U . . .
C44 C 0.4951(2) 0.3169(3) 0.8794(2) 0.0250(6) Uani 1 1 d . . . . .
N1 N 0.5033(2) 0.6539(3) 0.8038(3) 0.0229(6) Uani 0.883(4) 1 d . . P A 1
N2 N 0.68267(18) 0.5287(2) 0.79551(18) 0.0218(4) Uani 1 1 d . . . . .
N3 N 0.56362(19) 0.3838(2) 0.85706(19) 0.0235(5) Uani 1 1 d . . . . .
S1 S 0.40380(6) 0.53962(6) 0.90604(6) 0.0203(2) Uani 0.883(4) 1 d . . P A 1
Ni1 Ni 0.53697(3) 0.50582(3) 0.81146(3) 0.02051(11) Uani 1 1 d . . . . .
C45 C 0.4031(3) -0.1015(4) 0.3602(3) 0.0449(10) Uani 1 1 d . . . . .
H45 H 0.3400 -0.1442 0.3460 0.054 Uiso 1 1 calc R U . . .
C46 C 0.4133(3) 0.0083(4) 0.3777(3) 0.0443(9) Uani 1 1 d . . . . .
H46 H 0.3598 0.0547 0.3778 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5193(3) 0.0391(4) 0.3956(3) 0.0377(8) Uani 1 1 d . . . . .
H47 H 0.5508 0.1102 0.4097 0.045 Uiso 1 1 calc R U . . .
C48 C 0.5681(3) -0.0541(3) 0.3885(2) 0.0318(7) Uani 1 1 d . . . . .
C49 C 0.6755(3) -0.0654(3) 0.4020(2) 0.0303(6) Uani 1 1 d . . . . .
C50 C 0.7168(3) -0.1624(3) 0.3944(3) 0.0324(7) Uani 1 1 d . . . . .
H50 H 0.6734 -0.2265 0.3813 0.039 Uiso 1 1 calc R U . . .
C51 C 0.8213(3) -0.1658(3) 0.4060(2) 0.0296(6) Uani 1 1 d . . . . .
C52 C 0.8708(3) -0.2644(3) 0.3970(2) 0.0307(6) Uani 1 1 d . . . . .
C53 C 0.8303(3) -0.3704(3) 0.3762(3) 0.0387(8) Uani 1 1 d . . . . .
H53 H 0.7607 -0.3965 0.3600 0.046 Uiso 1 1 calc R U . . .
C54 C 0.9125(4) -0.4318(4) 0.3840(3) 0.0471(10) Uani 1 1 d . . . . .
H54 H 0.9087 -0.5075 0.3735 0.057 Uiso 1 1 calc R U . . .
C55 C 1.0003(3) -0.3616(3) 0.4098(3) 0.0430(9) Uani 1 1 d . . . . .
H55 H 1.0672 -0.3807 0.4203 0.052 Uiso 1 1 calc R U . . .
N4 N 0.4957(2) -0.1400(3) 0.3661(2) 0.0375(7) Uani 1 1 d . . . . .
H4A H 0.5077 -0.2082 0.3571 0.045 Uiso 1 1 calc R U . . .
N5 N 0.9735(2) -0.2615(3) 0.4173(2) 0.0351(6) Uani 1 1 d . . . . .
H5A H 1.0159 -0.2029 0.4328 0.042 Uiso 1 1 calc R U . . .
O1 O 0.7338(2) 0.0243(2) 0.4203(2) 0.0361(5) Uani 1 1 d . . . . .
O2 O 0.88324(19) -0.0790(2) 0.4265(2) 0.0365(6) Uani 1 1 d . . . . .
B1 B 0.8434(3) 0.0309(4) 0.4463(3) 0.0335(8) Uani 1 1 d . . . . .
F1 F 0.8978(2) 0.0784(3) 0.3985(2) 0.0536(7) Uani 1 1 d . . . . .
F2 F 0.85759(18) 0.0942(2) 0.53982(17) 0.0437(6) Uani 1 1 d . . . . .
Cl1 Cl 0.45640(7) 0.39429(8) 0.67481(7) 0.0387(2) Uani 1 1 d . . . . .
Cl2 Cl 0.71040(15) 0.29856(18) 0.50919(18) 0.0764(7) Uani 0.815(5) 1 d . . P .
.
Cl3 Cl 0.63435(14) 0.46754(13) 0.45255(12) 0.0585(5) Uani 0.815(5) 1 d . . P .
.
C56 C 0.6408(10) 0.4143(6) 0.5351(7) 0.105(4) Uani 0.815(5) 1 d . . P . .
H56 H 0.6711 0.4728 0.5925 0.126 Uiso 0.815(5) 1 calc R U P . .
H56A H 0.5700 0.3963 0.5472 0.126 Uiso 0.815(5) 1 calc R U P . .
C57 C 0.5475(10) -0.0317(10) 1.0069(9) 0.044(3) Uiso 0.443(4) 1 d . . P B -1
H57A H 0.5646 -0.0307 1.0679 0.053 Uiso 0.443(4) 1 calc R U P B -1
H57B H 0.5585 -0.1065 0.9605 0.053 Uiso 0.443(4) 1 calc R U P B -1
Cl4 Cl 0.6298(2) 0.0615(2) 0.98903(18) 0.0465(7) Uani 0.443(4) 1 d . . P B -1
Cl5 Cl 0.4191(2) -0.0057(4) 1.0013(2) 0.0738(13) Uani 0.443(4) 1 d . . P B -1
S2 S 0.5130(6) 0.6756(7) 0.8514(9) 0.031(2) Uani 0.117(4) 1 d . . P A 2
N6 N 0.3769(17) 0.5010(19) 0.8536(18) 0.0229(6) Uani 0.117(4) 1 d . . 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
C1 C6 1.388(4) . ?
C1 C2 1.403(4) . ?
C1 C7 1.490(4) . ?
C2 C3 1.395(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.399(4) . ?
C7 C44 1.402(4) . ?
C8 C9 1.404(4) . ?
C8 N6 1.52(2) . ?
C8 S1 1.733(3) . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.411(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(4) . ?
C11 N6 1.47(2) . ?
C11 S1 1.728(3) . ?
C12 C19 1.400(4) . ?
C12 C13 1.488(4) . ?
C13 C18 1.401(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N1 1.392(4) . ?
C19 C20 1.449(4) . ?
C19 S2 1.600(10) . ?
C20 C21 1.360(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.435(4) . ?
C21 H21 0.9500 . ?
C22 N1 1.376(4) . ?
C22 C23 1.402(4) . ?
C22 S2 1.678(10) . ?
C23 C30 1.401(4) . ?
C23 C24 1.491(4) . ?
C24 C29 1.387(6) . ?
C24 C25 1.404(5) . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 N2 1.377(3) . ?
C30 C31 1.445(4) . ?
C31 C32 1.347(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.437(4) . ?
C32 H32 0.9500 . ?
C33 N2 1.372(4) . ?
C33 C34 1.402(4) . ?
C34 C41 1.404(4) . ?
C34 C35 1.491(4) . ?
C35 C40 1.390(4) . ?
C35 C36 1.400(5) . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.395(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 N3 1.368(4) . ?
C41 C42 1.449(4) . ?
C42 C43 1.347(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.449(4) . ?
C43 H43 0.9500 . ?
C44 N3 1.389(4) . ?
N1 Ni1 2.085(3) . ?
N2 Ni1 1.955(2) . ?
N3 Ni1 2.068(2) . ?
S1 Ni1 2.2727(9) . ?
Ni1 S2 2.122(8) . ?
Ni1 N6 2.22(2) . ?
Ni1 Cl1 2.2813(11) . ?
C45 N4 1.349(5) . ?
C45 C46 1.370(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.416(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(5) . ?
C47 H47 0.9500 . ?
C48 N4 1.374(5) . ?
C48 C49 1.438(5) . ?
C49 O1 1.311(4) . ?
C49 C50 1.379(5) . ?
C50 C51 1.377(5) . ?
C50 H50 0.9500 . ?
C51 O2 1.302(4) . ?
C51 C52 1.442(5) . ?
C52 N5 1.368(5) . ?
C52 C53 1.388(5) . ?
C53 C54 1.408(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(6) . ?
C54 H54 0.9500 . ?
C55 N5 1.349(5) . ?
C55 H55 0.9500 . ?
N4 H4A 0.8800 . ?
N5 H5A 0.8800 . ?
O1 B1 1.471(5) . ?
O2 B1 1.484(5) . ?
B1 F1 1.369(5) . ?
B1 F2 1.389(5) . ?
Cl2 C56 1.727(9) . ?
Cl3 C56 1.733(8) . ?
C56 H56 0.9900 . ?
C56 H56A 0.9900 . ?
C57 Cl4 1.722(12) . ?
C57 Cl5 1.734(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?

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
C6 C1 C2 119.4(3) . . ?
C6 C1 C7 119.2(3) . . ?
C2 C1 C7 121.4(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C44 124.0(3) . . ?
C8 C7 C1 116.5(3) . . ?
C44 C7 C1 119.4(3) . . ?
C7 C8 C9 129.4(3) . . ?
C7 C8 N6 126.5(8) . . ?
C9 C8 N6 96.1(9) . . ?
C7 C8 S1 120.4(2) . . ?
C9 C8 S1 110.1(2) . . ?
C10 C9 C8 112.9(3) . . ?
C10 C9 H9 123.6 . . ?
C8 C9 H9 123.6 . . ?
C9 C10 C11 113.5(3) . . ?
C9 C10 H10 123.2 . . ?
C11 C10 H10 123.2 . . ?
C12 C11 C10 129.4(3) . . ?
C12 C11 N6 125.6(9) . . ?
C10 C11 N6 96.7(9) . . ?
C12 C11 S1 120.9(2) . . ?
C10 C11 S1 109.6(2) . . ?
C19 C12 C11 123.8(3) . . ?
C19 C12 C13 120.7(3) . . ?
C11 C12 C13 115.4(3) . . ?
C18 C13 C14 118.8(3) . . ?
C18 C13 C12 119.4(3) . . ?
C14 C13 C12 121.9(3) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
N1 C19 C12 128.0(3) . . ?
N1 C19 C20 108.6(3) . . ?
C12 C19 C20 123.0(3) . . ?
C12 C19 S2 119.0(4) . . ?
C20 C19 S2 114.6(4) . . ?
C21 C20 C19 107.5(3) . . ?
C21 C20 H20 126.3 . . ?
C19 C20 H20 126.3 . . ?
C20 C21 C22 107.3(3) . . ?
C20 C21 H21 126.4 . . ?
C22 C21 H21 126.4 . . ?
N1 C22 C23 126.3(3) . . ?
N1 C22 C21 109.9(3) . . ?
C23 C22 C21 123.7(3) . . ?
C23 C22 S2 119.5(4) . . ?
C21 C22 S2 112.8(4) . . ?
C30 C23 C22 125.4(3) . . ?
C30 C23 C24 116.9(3) . . ?
C22 C23 C24 117.6(3) . . ?
C29 C24 C25 118.7(3) . . ?
C29 C24 C23 120.3(3) . . ?
C25 C24 C23 121.0(3) . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C24 C29 C28 120.8(4) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
N2 C30 C23 125.4(3) . . ?
N2 C30 C31 109.2(2) . . ?
C23 C30 C31 125.3(3) . . ?
C32 C31 C30 107.3(3) . . ?
C32 C31 H31 126.4 . . ?
C30 C31 H31 126.4 . . ?
C31 C32 C33 107.3(3) . . ?
C31 C32 H32 126.4 . . ?
C33 C32 H32 126.4 . . ?
N2 C33 C34 125.7(2) . . ?
N2 C33 C32 109.8(2) . . ?
C34 C33 C32 124.4(3) . . ?
C33 C34 C41 125.7(3) . . ?
C33 C34 C35 116.9(2) . . ?
C41 C34 C35 117.4(2) . . ?
C40 C35 C36 119.5(3) . . ?
C40 C35 C34 120.3(3) . . ?
C36 C35 C34 120.2(3) . . ?
C37 C36 C35 119.9(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 120.0(3) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
N3 C41 C34 125.9(3) . . ?
N3 C41 C42 110.5(3) . . ?
C34 C41 C42 123.6(3) . . ?
C43 C42 C41 106.9(3) . . ?
C43 C42 H42 126.6 . . ?
C41 C42 H42 126.6 . . ?
C42 C43 C44 107.3(3) . . ?
C42 C43 H43 126.4 . . ?
C44 C43 H43 126.4 . . ?
N3 C44 C7 127.6(3) . . ?
N3 C44 C43 109.6(2) . . ?
C7 C44 C43 122.9(3) . . ?
C22 N1 C19 106.7(3) . . ?
C22 N1 Ni1 122.6(2) . . ?
C19 N1 Ni1 130.1(2) . . ?
C33 N2 C30 106.5(2) . . ?
C33 N2 Ni1 126.34(19) . . ?
C30 N2 Ni1 127.18(19) . . ?
C41 N3 C44 105.8(2) . . ?
C41 N3 Ni1 122.99(19) . . ?
C44 N3 Ni1 130.26(19) . . ?
C11 S1 C8 91.81(15) . . ?
C11 S1 Ni1 110.04(11) . . ?
C8 S1 Ni1 109.91(11) . . ?
N2 Ni1 N3 92.65(10) . . ?
N2 Ni1 N1 91.87(11) . . ?
N3 Ni1 N1 164.06(16) . . ?
N2 Ni1 S2 91.7(2) . . ?
N3 Ni1 S2 145.3(3) . . ?
N2 Ni1 N6 170.3(7) . . ?
N3 Ni1 N6 87.2(5) . . ?
S2 Ni1 N6 83.0(6) . . ?
N2 Ni1 S1 148.80(9) . . ?
N3 Ni1 S1 83.56(7) . . ?
N1 Ni1 S1 84.66(11) . . ?
N2 Ni1 Cl1 110.38(9) . . ?
N3 Ni1 Cl1 96.84(9) . . ?
N1 Ni1 Cl1 95.88(13) . . ?
S2 Ni1 Cl1 113.7(3) . . ?
N6 Ni1 Cl1 79.3(7) . . ?
S1 Ni1 Cl1 100.82(4) . . ?
N4 C45 C46 110.2(4) . . ?
N4 C45 H45 124.9 . . ?
C46 C45 H45 124.9 . . ?
C45 C46 C47 106.5(4) . . ?
C45 C46 H46 126.8 . . ?
C47 C46 H46 126.8 . . ?
C48 C47 C46 106.8(4) . . ?
C48 C47 H47 126.6 . . ?
C46 C47 H47 126.6 . . ?
N4 C48 C47 108.6(3) . . ?
N4 C48 C49 123.1(3) . . ?
C47 C48 C49 128.4(4) . . ?
O1 C49 C50 121.3(3) . . ?
O1 C49 C48 114.7(3) . . ?
C50 C49 C48 124.0(3) . . ?
C51 C50 C49 119.7(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
O2 C51 C50 122.1(3) . . ?
O2 C51 C52 114.7(3) . . ?
C50 C51 C52 123.2(3) . . ?
N5 C52 C53 108.1(3) . . ?
N5 C52 C51 121.0(3) . . ?
C53 C52 C51 130.8(3) . . ?
C52 C53 C54 106.5(4) . . ?
C52 C53 H53 126.7 . . ?
C54 C53 H53 126.7 . . ?
C55 C54 C53 107.7(4) . . ?
C55 C54 H54 126.2 . . ?
C53 C54 H54 126.2 . . ?
N5 C55 C54 107.8(4) . . ?
N5 C55 H55 126.1 . . ?
C54 C55 H55 126.1 . . ?
C45 N4 C48 108.0(4) . . ?
C45 N4 H4A 126.0 . . ?
C48 N4 H4A 126.0 . . ?
C55 N5 C52 109.9(3) . . ?
C55 N5 H5A 125.0 . . ?
C52 N5 H5A 125.0 . . ?
C49 O1 B1 121.7(3) . . ?
C51 O2 B1 121.1(3) . . ?
F1 B1 F2 110.1(3) . . ?
F1 B1 O1 109.0(3) . . ?
F2 B1 O1 108.8(3) . . ?
F1 B1 O2 108.4(3) . . ?
F2 B1 O2 108.1(3) . . ?
O1 B1 O2 112.5(3) . . ?
Cl2 C56 Cl3 116.3(4) . . ?
Cl2 C56 H56 108.2 . . ?
Cl3 C56 H56 108.2 . . ?
Cl2 C56 H56A 108.2 . . ?
Cl3 C56 H56A 108.2 . . ?
H56 C56 H56A 107.4 . . ?
Cl4 C57 Cl5 113.8(7) . . ?
Cl4 C57 H57A 108.8 . . ?
Cl5 C57 H57A 108.8 . . ?
Cl4 C57 H57B 108.8 . . ?
Cl5 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C19 S2 C22 85.3(5) . . ?
C19 S2 Ni1 115.9(6) . . ?
C22 S2 Ni1 106.5(5) . . ?
C11 N6 C8 112.3(14) . . ?
C11 N6 Ni1 125.2(12) . . ?
C8 N6 Ni1 122.1(12) . . ?

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
C6 C1 C2 C3 0.3(5) . . . . ?
C7 C1 C2 C3 -178.0(3) . . . . ?
C1 C2 C3 C4 -3.0(5) . . . . ?
C2 C3 C4 C5 3.4(5) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C2 C1 C6 C5 1.9(5) . . . . ?
C7 C1 C6 C5 -179.8(3) . . . . ?
C4 C5 C6 C1 -1.5(5) . . . . ?
C6 C1 C7 C8 -62.8(4) . . . . ?
C2 C1 C7 C8 115.4(4) . . . . ?
C6 C1 C7 C44 119.6(3) . . . . ?
C2 C1 C7 C44 -62.1(4) . . . . ?
C44 C7 C8 C9 156.1(4) . . . . ?
C1 C7 C8 C9 -21.3(5) . . . . ?
C44 C7 C8 N6 15.0(14) . . . . ?
C1 C7 C8 N6 -162.4(13) . . . . ?
C44 C7 C8 S1 -19.3(5) . . . . ?
C1 C7 C8 S1 163.3(2) . . . . ?
C7 C8 C9 C10 -165.9(3) . . . . ?
N6 C8 C9 C10 -16.5(10) . . . . ?
S1 C8 C9 C10 9.8(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 165.7(3) . . . . ?
C9 C10 C11 N6 17.1(11) . . . . ?
C9 C10 C11 S1 -9.9(4) . . . . ?
C10 C11 C12 C19 -154.6(4) . . . . ?
N6 C11 C12 C19 -14.0(14) . . . . ?
S1 C11 C12 C19 20.6(5) . . . . ?
C10 C11 C12 C13 22.6(5) . . . . ?
N6 C11 C12 C13 163.2(13) . . . . ?
S1 C11 C12 C13 -162.2(3) . . . . ?
C19 C12 C13 C18 -128.3(4) . . . . ?
C11 C12 C13 C18 54.4(4) . . . . ?
C19 C12 C13 C14 53.1(5) . . . . ?
C11 C12 C13 C14 -124.1(3) . . . . ?
C18 C13 C14 C15 1.0(5) . . . . ?
C12 C13 C14 C15 179.6(3) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C14 C13 C18 C17 -0.6(5) . . . . ?
C12 C13 C18 C17 -179.2(3) . . . . ?
C11 C12 C19 N1 7.2(7) . . . . ?
C13 C12 C19 N1 -169.9(4) . . . . ?
C11 C12 C19 C20 179.4(4) . . . . ?
C13 C12 C19 C20 2.3(6) . . . . ?
C11 C12 C19 S2 -22.2(7) . . . . ?
C13 C12 C19 S2 160.7(5) . . . . ?
N1 C19 C20 C21 -2.5(5) . . . . ?
C12 C19 C20 C21 -176.0(4) . . . . ?
S2 C19 C20 C21 24.7(7) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 N1 2.1(5) . . . . ?
C20 C21 C22 C23 179.1(4) . . . . ?
C20 C21 C22 S2 -23.5(6) . . . . ?
N1 C22 C23 C30 -0.4(7) . . . . ?
C21 C22 C23 C30 -176.9(4) . . . . ?
S2 C22 C23 C30 27.2(7) . . . . ?
N1 C22 C23 C24 -179.0(4) . . . . ?
C21 C22 C23 C24 4.5(6) . . . . ?
S2 C22 C23 C24 -151.4(5) . . . . ?
C30 C23 C24 C29 61.4(5) . . . . ?
C22 C23 C24 C29 -119.9(4) . . . . ?
C30 C23 C24 C25 -117.3(4) . . . . ?
C22 C23 C24 C25 61.4(5) . . . . ?
C29 C24 C25 C26 1.0(5) . . . . ?
C23 C24 C25 C26 179.7(3) . . . . ?
C24 C25 C26 C27 -0.5(6) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C26 C27 C28 C29 2.0(6) . . . . ?
C25 C24 C29 C28 -0.1(6) . . . . ?
C23 C24 C29 C28 -178.8(4) . . . . ?
C27 C28 C29 C24 -1.4(6) . . . . ?
C22 C23 C30 N2 3.9(6) . . . . ?
C24 C23 C30 N2 -177.5(3) . . . . ?
C22 C23 C30 C31 -172.4(4) . . . . ?
C24 C23 C30 C31 6.2(5) . . . . ?
N2 C30 C31 C32 -0.5(4) . . . . ?
C23 C30 C31 C32 176.4(3) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 N2 0.1(4) . . . . ?
C31 C32 C33 C34 -177.8(3) . . . . ?
N2 C33 C34 C41 -1.4(5) . . . . ?
C32 C33 C34 C41 176.1(3) . . . . ?
N2 C33 C34 C35 178.9(3) . . . . ?
C32 C33 C34 C35 -3.5(5) . . . . ?
C33 C34 C35 C40 -80.9(4) . . . . ?
C41 C34 C35 C40 99.4(4) . . . . ?
C33 C34 C35 C36 97.9(4) . . . . ?
C41 C34 C35 C36 -81.8(4) . . . . ?
C40 C35 C36 C37 -0.5(6) . . . . ?
C34 C35 C36 C37 -179.4(4) . . . . ?
C35 C36 C37 C38 -0.3(7) . . . . ?
C36 C37 C38 C39 0.9(6) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C36 C35 C40 C39 0.8(5) . . . . ?
C34 C35 C40 C39 179.7(3) . . . . ?
C38 C39 C40 C35 -0.3(5) . . . . ?
C33 C34 C41 N3 -2.5(5) . . . . ?
C35 C34 C41 N3 177.2(3) . . . . ?
C33 C34 C41 C42 177.0(3) . . . . ?
C35 C34 C41 C42 -3.3(5) . . . . ?
N3 C41 C42 C43 1.9(4) . . . . ?
C34 C41 C42 C43 -177.7(3) . . . . ?
C41 C42 C43 C44 -1.7(4) . . . . ?
C8 C7 C44 N3 -5.8(6) . . . . ?
C1 C7 C44 N3 171.5(3) . . . . ?
C8 C7 C44 C43 173.9(3) . . . . ?
C1 C7 C44 C43 -8.8(5) . . . . ?
C42 C43 C44 N3 1.1(4) . . . . ?
C42 C43 C44 C7 -178.7(3) . . . . ?
C23 C22 N1 C19 179.4(4) . . . . ?
C21 C22 N1 C19 -3.7(5) . . . . ?
C23 C22 N1 Ni1 -8.8(6) . . . . ?
C21 C22 N1 Ni1 168.1(3) . . . . ?
C12 C19 N1 C22 176.9(4) . . . . ?
C20 C19 N1 C22 3.8(5) . . . . ?
C12 C19 N1 Ni1 6.0(7) . . . . ?
C20 C19 N1 Ni1 -167.1(3) . . . . ?
C34 C33 N2 C30 177.4(3) . . . . ?
C32 C33 N2 C30 -0.4(4) . . . . ?
C34 C33 N2 Ni1 -2.0(5) . . . . ?
C32 C33 N2 Ni1 -179.9(2) . . . . ?
C23 C30 N2 C33 -176.3(3) . . . . ?
C31 C30 N2 C33 0.5(4) . . . . ?
C23 C30 N2 Ni1 3.2(5) . . . . ?
C31 C30 N2 Ni1 180.0(2) . . . . ?
C34 C41 N3 C44 178.4(3) . . . . ?
C42 C41 N3 C44 -1.2(4) . . . . ?
C34 C41 N3 Ni1 8.7(5) . . . . ?
C42 C41 N3 Ni1 -170.9(2) . . . . ?
C7 C44 N3 C41 179.8(3) . . . . ?
C43 C44 N3 C41 0.1(4) . . . . ?
C7 C44 N3 Ni1 -11.5(5) . . . . ?
C43 C44 N3 Ni1 168.8(2) . . . . ?
C12 C11 S1 C8 -163.0(3) . . . . ?
C10 C11 S1 C8 13.0(3) . . . . ?
C12 C11 S1 Ni1 -51.1(3) . . . . ?
C10 C11 S1 Ni1 125.0(2) . . . . ?
C7 C8 S1 C11 163.1(3) . . . . ?
C9 C8 S1 C11 -13.1(3) . . . . ?
C7 C8 S1 Ni1 51.0(3) . . . . ?
C9 C8 S1 Ni1 -125.2(2) . . . . ?
N4 C45 C46 C47 -0.1(5) . . . . ?
C45 C46 C47 C48 -0.4(5) . . . . ?
C46 C47 C48 N4 0.7(4) . . . . ?
C46 C47 C48 C49 -179.0(4) . . . . ?
N4 C48 C49 O1 178.0(3) . . . . ?
C47 C48 C49 O1 -2.4(5) . . . . ?
N4 C48 C49 C50 -0.5(6) . . . . ?
C47 C48 C49 C50 179.2(4) . . . . ?
O1 C49 C50 C51 -0.2(5) . . . . ?
C48 C49 C50 C51 178.1(3) . . . . ?
C49 C50 C51 O2 1.9(6) . . . . ?
C49 C50 C51 C52 -178.4(3) . . . . ?
O2 C51 C52 N5 5.6(5) . . . . ?
C50 C51 C52 N5 -174.0(3) . . . . ?
O2 C51 C52 C53 179.9(4) . . . . ?
C50 C51 C52 C53 0.3(6) . . . . ?
N5 C52 C53 C54 -0.4(5) . . . . ?
C51 C52 C53 C54 -175.3(4) . . . . ?
C52 C53 C54 C55 0.4(5) . . . . ?
C53 C54 C55 N5 -0.2(5) . . . . ?
C46 C45 N4 C48 0.5(5) . . . . ?
C47 C48 N4 C45 -0.7(4) . . . . ?
C49 C48 N4 C45 178.9(4) . . . . ?
C54 C55 N5 C52 0.0(5) . . . . ?
C53 C52 N5 C55 0.3(5) . . . . ?
C51 C52 N5 C55 175.7(4) . . . . ?
C50 C49 O1 B1 -8.7(5) . . . . ?
C48 C49 O1 B1 172.8(3) . . . . ?
C50 C51 O2 B1 5.2(5) . . . . ?
C52 C51 O2 B1 -174.4(3) . . . . ?
C49 O1 B1 F1 134.7(4) . . . . ?
C49 O1 B1 F2 -105.2(4) . . . . ?
C49 O1 B1 O2 14.5(5) . . . . ?
C51 O2 B1 F1 -133.2(4) . . . . ?
C51 O2 B1 F2 107.4(4) . . . . ?
C51 O2 B1 O1 -12.7(5) . . . . ?
C12 C19 S2 C22 167.7(4) . . . . ?
C20 C19 S2 C22 -32.1(6) . . . . ?
C12 C19 S2 Ni1 61.7(7) . . . . ?
C20 C19 S2 Ni1 -138.1(4) . . . . ?
C23 C22 S2 C19 -169.7(4) . . . . ?
C21 C22 S2 C19 31.9(6) . . . . ?
C23 C22 S2 Ni1 -54.1(7) . . . . ?
C21 C22 S2 Ni1 147.5(4) . . . . ?
C12 C11 N6 C8 -178.8(8) . . . . ?
C10 C11 N6 C8 -28.4(17) . . . . ?
C12 C11 N6 Ni1 8(2) . . . . ?
C10 C11 N6 Ni1 158.2(15) . . . . ?
C7 C8 N6 C11 179.3(9) . . . . ?
C9 C8 N6 C11 28.5(17) . . . . ?
C7 C8 N6 Ni1 -7(2) . . . . ?
C9 C8 N6 Ni1 -157.8(14) . . . . ?

_refine_diff_density_max         2.099
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.165



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ydkr_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2167302'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Yasuda'
;Diffraction and Scattering Division, Japan Synchrotron Radiation Research Institute
Japan
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 N3 Ni S, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H32 Cl4 F6 N3 Ni P S'
_chemical_formula_weight         1004.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2300 0.4091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0347 0.0308 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0443 0.0407 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0552 0.0528 '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                   13.771(3)
_cell_length_b                   16.0517(19)
_cell_length_c                   19.023(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.485(6)
_cell_angle_gamma                90
_cell_volume                     4204.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    123301
_cell_measurement_theta_min      0.858
_cell_measurement_theta_max      15.537

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.202
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4125
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'BL02B1 beamline SPring-8'
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            123301
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.858
_diffrn_reflns_theta_max         15.537
_diffrn_reflns_theta_full        14.330
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9657
_reflns_number_gt                9492
_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0669P)²+13.1793P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0074(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9657
_refine_ls_number_parameters     661
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
C1 C 0.2616(2) 0.9524(2) 0.7756(2) 0.0372(8) Uani 1 1 d . . . . .
H1 H 0.2097 0.9909 0.7701 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3178(3) 0.9525(3) 0.8366(2) 0.0478(9) Uani 1 1 d . . . . .
H2 H 0.3048 0.9918 0.8727 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3930(3) 0.8954(3) 0.8450(2) 0.0544(12) Uani 1 1 d . . . . .
H3 H 0.4316 0.8960 0.8867 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4116(3) 0.8380(3) 0.7930(2) 0.0492(11) Uani 1 1 d . . . . .
H4 H 0.4623 0.7985 0.7990 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3563(2) 0.8383(2) 0.7322(2) 0.0399(8) Uani 1 1 d . . . . .
H5 H 0.3693 0.7987 0.6963 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2816(2) 0.8959(2) 0.72297(18) 0.0308(7) Uani 1 1 d . . . . .
C7 C 0.2270(2) 0.8975(2) 0.65545(18) 0.0293(6) Uani 1 1 d . . . . .
C8 C 0.2799(2) 0.90658(19) 0.59351(18) 0.0282(6) Uani 1 1 d . . . . .
C9 C 0.3817(2) 0.9256(2) 0.59343(19) 0.0303(7) Uani 1 1 d . . . . .
H6 H 0.4200 0.9407 0.6331 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4129(2) 0.9180(2) 0.5269(2) 0.0341(7) Uani 1 1 d . . . . .
H7 H 0.4776 0.9257 0.5112 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3305(2) 0.8961(2) 0.4843(2) 0.0318(7) Uani 1 1 d . . . . .
C12 C 0.3376(3) 0.8775(2) 0.4132(2) 0.0383(8) Uani 1 1 d . . . . .
C13 C 0.4379(5) 0.8589(5) 0.3874(4) 0.0340(16) Uani 0.751(13) 1 d . . P A 7
C14 C 0.4966(4) 0.7984(5) 0.4194(3) 0.0392(15) Uani 0.751(13) 1 d . . P A 7
H29 H 0.4745 0.7710 0.4606 0.047 Uiso 0.751(13) 1 calc R U P A 7
C15 C 0.5862(4) 0.7778(5) 0.3922(4) 0.050(2) Uani 0.751(13) 1 d . . P A 7
H30 H 0.6256 0.7367 0.4142 0.060 Uiso 0.751(13) 1 calc R U P A 7
C16 C 0.6178(4) 0.8183(6) 0.3319(4) 0.056(3) Uani 0.751(13) 1 d . . P A 7
H31 H 0.6785 0.8036 0.3120 0.068 Uiso 0.751(13) 1 calc R U P A 7
C17 C 0.5632(5) 0.8783(5) 0.3011(4) 0.056(2) Uani 0.751(13) 1 d . . P A 7
H32 H 0.5863 0.9061 0.2604 0.068 Uiso 0.751(13) 1 calc R U P A 7
C18 C 0.4715(5) 0.8997(5) 0.3294(4) 0.0441(16) Uani 0.751(13) 1 d . . P A 7
H33 H 0.4336 0.9424 0.3081 0.053 Uiso 0.751(13) 1 calc R U P A 7
C19 C 0.2556(3) 0.8688(3) 0.3699(2) 0.0443(9) Uani 1 1 d . . . . .
C20 C 0.2537(2) 0.8475(3) 0.2973(2) 0.0397(8) Uani 1 1 d . . . . .
H13 H 0.3086 0.8330 0.2700 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1608(2) 0.8514(3) 0.27355(19) 0.0387(8) Uani 1 1 d . . . . .
H14 H 0.1398 0.8405 0.2267 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0998(2) 0.8744(3) 0.33059(19) 0.0382(8) Uani 1 1 d . . . . .
C23 C -0.0006(2) 0.8847(2) 0.32770(18) 0.0316(7) Uani 1 1 d . . . . .
C24 C -0.0493(2) 0.8857(2) 0.25802(17) 0.0296(6) Uani 1 1 d . . . . .
C25 C -0.0176(3) 0.9404(2) 0.20585(18) 0.0354(7) Uani 1 1 d . . . . .
H15 H 0.0355 0.9767 0.2149 0.042 Uiso 1 1 calc R U . . .
C26 C -0.0640(3) 0.9413(3) 0.14096(19) 0.0463(9) Uani 1 1 d . . . . .
H16 H -0.0428 0.9786 0.1054 0.056 Uiso 1 1 calc R U . . .
C27 C -0.1409(3) 0.8881(3) 0.1279(2) 0.0520(11) Uani 1 1 d . . . . .
H17 H -0.1726 0.8888 0.0833 0.062 Uiso 1 1 calc R U . . .
C28 C -0.1722(3) 0.8335(3) 0.1797(2) 0.0458(9) Uani 1 1 d . . . . .
H18 H -0.2252 0.7971 0.1705 0.055 Uiso 1 1 calc R U . . .
C29 C -0.1263(2) 0.8322(2) 0.2445(2) 0.0354(7) Uani 1 1 d . . . . .
H19 H -0.1474 0.7946 0.2798 0.043 Uiso 1 1 calc R U . . .
C30 C -0.0560(2) 0.8925(2) 0.38852(18) 0.0325(7) Uani 1 1 d . . . . .
C31 C -0.1588(2) 0.9072(2) 0.38698(17) 0.0308(7) Uani 1 1 d . . . . .
H20 H -0.1974 0.9176 0.3463 0.037 Uiso 1 1 calc R U . . .
C32 C -0.1907(2) 0.9036(2) 0.45342(17) 0.0275(6) Uani 1 1 d . . . . .
H21 H -0.2559 0.9109 0.4681 0.033 Uiso 1 1 calc R U . . .
C33 C -0.1091(2) 0.8869(2) 0.49827(17) 0.0278(6) Uani 1 1 d . . . . .
C34 C -0.1176(2) 0.8746(2) 0.57088(17) 0.0290(6) Uani 1 1 d . . . . .
C35 C -0.2155(3) 0.8570(3) 0.5994(2) 0.0445(10) Uani 1 1 d . . . . .
C36 C -0.2751(3) 0.7979(3) 0.5643(2) 0.0515(11) Uani 1 1 d . . . . .
H22 H -0.2532 0.7730 0.5220 0.062 Uiso 1 1 calc R U . . .
C37 C -0.3647(3) 0.7760(5) 0.5908(3) 0.080(2) Uani 1 1 d . . . . .
H23 H -0.4037 0.7359 0.5670 0.096 Uiso 1 1 calc R U . . .
C38 C -0.3966(4) 0.8115(6) 0.6503(3) 0.094(3) Uani 1 1 d . . . . .
H24 H -0.4583 0.7960 0.6680 0.113 Uiso 1 1 calc R U . . .
C39 C -0.3423(5) 0.8694(5) 0.6862(3) 0.095(3) Uani 1 1 d . . . . .
H25 H -0.3667 0.8931 0.7283 0.114 Uiso 1 1 calc R U . . .
C40 C -0.2478(4) 0.8948(4) 0.6604(2) 0.0764(19) Uani 1 1 d . . . . .
H26 H -0.2098 0.9355 0.6843 0.092 Uiso 1 1 calc R U . . .
C41 C -0.0373(3) 0.8751(2) 0.61510(18) 0.0358(8) Uani 1 1 d . . . . .
C42 C -0.0285(2) 0.8562(2) 0.68772(17) 0.0301(6) Uani 1 1 d . . . . .
H27 H -0.0814 0.8404 0.7166 0.036 Uiso 1 1 calc R U . . .
C43 C 0.0652(2) 0.8636(2) 0.71102(17) 0.0306(7) Uani 1 1 d . . . . .
H28 H 0.0861 0.8538 0.7580 0.037 Uiso 1 1 calc R U . . .
C44 C 0.1268(2) 0.8880(2) 0.6558(2) 0.0341(7) Uani 1 1 d . . . . .
Ni1 Ni 0.11300(3) 0.88755(3) 0.48982(2) 0.02643(13) Uani 1 1 d . . . . .
N1 N 0.0707(6) 0.8839(8) 0.5917(4) 0.0262(16) Uani 0.419(6) 1 d . . P B 1
S1 S 0.05986(11) 0.92205(16) 0.58592(8) 0.0235(5) Uani 0.581(6) 1 d . . P B 2
N2 N -0.0236(2) 0.8840(3) 0.45815(15) 0.0248(7) Uani 0.903(6) 1 d . . P B 3
S2 S -0.0204(5) 0.8357(8) 0.4567(4) 0.022(3) Uani 0.097(6) 1 d . . P B 4
N3 N 0.1561(3) 0.8764(4) 0.3920(2) 0.0239(8) Uani 0.678(6) 1 d . . P B 5
S3 S 0.16333(17) 0.9250(3) 0.39710(13) 0.0272(11) Uani 0.322(6) 1 d . . P B 6
N4 N 0.24722(18) 0.89238(16) 0.52495(15) 0.0279(5) Uani 1 1 d . . . . .
P1 P 0.82254(11) 0.60938(7) 0.39395(6) 0.0548(3) Uani 1 1 d . . . . .
F1 F 0.7249(3) 0.6006(3) 0.4343(3) 0.1189(17) Uani 1 1 d . . . . .
F2 F 0.8479(3) 0.6882(2) 0.44109(17) 0.0821(10) Uani 1 1 d . . . . .
F3 F 0.8767(4) 0.5520(2) 0.45049(18) 0.1030(14) Uani 1 1 d . . . . .
F4 F 0.9251(3) 0.6190(2) 0.35492(17) 0.0735(9) Uani 1 1 d . . . . .
F5 F 0.7999(3) 0.5308(2) 0.3466(2) 0.0923(11) Uani 1 1 d . . . . .
F6 F 0.7765(3) 0.6696(2) 0.33736(17) 0.0791(9) Uani 1 1 d . . . . .
Cl3 Cl 1.11441(15) 0.69838(10) 0.57505(8) 0.0871(5) Uani 1 1 d . . . . .
Cl4 Cl 1.15730(15) 0.66669(15) 0.42946(10) 0.1083(7) Uani 1 1 d . . . . .
C46 C 1.0794(5) 0.6511(4) 0.4985(3) 0.0848(18) Uani 1 1 d . . . . .
H39 H 1.0143 0.6721 0.4849 0.102 Uiso 1 1 calc R U . . .
H40 H 1.0736 0.5905 0.5070 0.102 Uiso 1 1 calc R U . . .
C47 C 0.4450(8) 0.9266(9) 0.3066(8) 0.033(4) Uani 0.249(13) 1 d G . P A 8
H34 H 0.3956 0.9626 0.2892 0.039 Uiso 0.249(13) 1 calc R U P A 8
C48 C 0.4292(8) 0.8799(9) 0.3670(8) 0.031(5) Uani 0.249(13) 1 d G . P A 8
C49 C 0.5015(9) 0.8273(9) 0.3925(8) 0.033(4) Uani 0.249(13) 1 d G . P A 8
H35 H 0.4907 0.7954 0.4338 0.039 Uiso 0.249(13) 1 calc R U P A 8
C50 C 0.5896(8) 0.8214(10) 0.3577(9) 0.039(5) Uani 0.249(13) 1 d G U P A 8
H36 H 0.6390 0.7855 0.3752 0.046 Uiso 0.249(13) 1 calc R U P A 8
C51 C 0.6054(7) 0.8681(11) 0.2974(9) 0.048(6) Uani 0.249(13) 1 d G U P A 8
H38 H 0.6655 0.8641 0.2736 0.058 Uiso 0.249(13) 1 calc R U P A 8
C52 C 0.5331(9) 0.9207(10) 0.2718(7) 0.053(6) Uani 0.249(13) 1 d G . P A 8
H37 H 0.5439 0.9526 0.2305 0.063 Uiso 0.249(13) 1 calc R U P A 8
C53 C 0.6073(16) 0.4230(14) 0.4297(11) 0.103(6) Uani 0.496(5) 1 d . . P C -1
H41 H 0.6139 0.4709 0.3973 0.123 Uiso 0.496(5) 1 calc R U P C -1
H42 H 0.6639 0.4234 0.4622 0.123 Uiso 0.496(5) 1 calc R U P C -1
Cl6 Cl 0.5033(5) 0.4342(4) 0.4772(2) 0.182(4) Uani 0.496(5) 1 d . . P C -1
Cl7 Cl 0.6077(7) 0.3359(8) 0.3839(6) 0.295(9) Uani 0.496(5) 1 d . . P C -1
C54 C 0.6518(9) 0.4061(9) 0.4205(9) 0.061(3) Uani 0.504(5) 1 d . . P C -2
H43 H 0.6447 0.4449 0.4606 0.073 Uiso 0.504(5) 1 calc R U P C -2
H44 H 0.7192 0.4097 0.4030 0.073 Uiso 0.504(5) 1 calc R U P C -2
Cl8 Cl 0.6250(2) 0.30556(19) 0.4458(4) 0.1086(19) Uani 0.504(5) 1 d . . P C -2
Cl9 Cl 0.5703(3) 0.4301(5) 0.3548(2) 0.155(3) Uani 0.504(5) 1 d . . P C -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
C1 C6 1.380(5) . ?
C1 C2 1.391(5) . ?
C2 C3 1.391(6) . ?
C3 C4 1.378(7) . ?
C4 C5 1.379(6) . ?
C5 C6 1.394(5) . ?
C6 C7 1.483(4) . ?
C7 C44 1.388(4) . ?
C7 C8 1.398(5) . ?
C8 N4 1.395(4) . ?
C8 C9 1.435(4) . ?
C9 C10 1.345(5) . ?
C10 C11 1.433(5) . ?
C11 N4 1.389(4) . ?
C11 C12 1.389(5) . ?
C12 C19 1.399(5) . ?
C12 C13 1.501(7) . ?
C12 C48 1.545(10) . ?
C13 C18 1.367(9) . ?
C13 C14 1.399(9) . ?
C14 C15 1.382(8) . ?
C15 C16 1.391(10) . ?
C16 C17 1.351(11) . ?
C17 C18 1.420(9) . ?
C19 C20 1.422(5) . ?
C19 N3 1.442(5) . ?
C19 S3 1.646(4) . ?
C20 C21 1.355(5) . ?
C21 C22 1.426(5) . ?
C22 C23 1.393(4) . ?
C22 N3 1.396(5) . ?
C22 S3 1.734(5) . ?
C23 C30 1.397(4) . ?
C23 C24 1.480(5) . ?
C24 C29 1.387(5) . ?
C24 C25 1.398(5) . ?
C25 C26 1.385(5) . ?
C26 C27 1.382(7) . ?
C27 C28 1.390(7) . ?
C28 C29 1.381(5) . ?
C30 N2 1.401(4) . ?
C30 C31 1.435(4) . ?
C30 S2 1.656(10) . ?
C31 C32 1.343(4) . ?
C32 C33 1.431(4) . ?
C33 C34 1.401(4) . ?
C33 N2 1.409(4) . ?
C33 S2 1.676(10) . ?
C34 C41 1.384(5) . ?
C34 C35 1.485(5) . ?
C35 C40 1.385(6) . ?
C35 C36 1.419(7) . ?
C36 C37 1.382(6) . ?
C37 C38 1.345(9) . ?
C38 C39 1.371(11) . ?
C39 C40 1.454(9) . ?
C41 C42 1.418(5) . ?
C41 N1 1.563(8) . ?
C41 S1 1.637(4) . ?
C42 C43 1.367(4) . ?
C43 C44 1.410(5) . ?
C44 N1 1.440(9) . ?
C44 S1 1.702(4) . ?
Ni1 N4 1.962(3) . ?
Ni1 N3 1.967(4) . ?
Ni1 N2 1.971(3) . ?
Ni1 S3 1.993(3) . ?
Ni1 N1 2.029(8) . ?
Ni1 S1 2.0510(17) . ?
Ni1 S2 2.108(8) . ?
P1 F1 1.559(4) . ?
P1 F6 1.576(3) . ?
P1 F5 1.579(3) . ?
P1 F2 1.587(3) . ?
P1 F3 1.596(4) . ?
P1 F4 1.609(3) . ?
Cl3 C46 1.708(6) . ?
Cl4 C46 1.720(6) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 Cl7 1.65(2) . ?
C53 Cl6 1.71(2) . ?
C54 Cl9 1.716(14) . ?
C54 Cl8 1.725(15) . ?

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
C6 C1 C2 119.6(4) . . ?
C1 C2 C3 120.3(4) . . ?
C4 C3 C2 120.0(4) . . ?
C3 C4 C5 119.8(4) . . ?
C4 C5 C6 120.6(4) . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C7 120.9(3) . . ?
C5 C6 C7 119.2(3) . . ?
C44 C7 C8 122.7(3) . . ?
C44 C7 C6 119.4(3) . . ?
C8 C7 C6 117.9(3) . . ?
N4 C8 C7 127.2(3) . . ?
N4 C8 C9 109.9(3) . . ?
C7 C8 C9 122.6(3) . . ?
C10 C9 C8 107.6(3) . . ?
C9 C10 C11 107.2(3) . . ?
N4 C11 C12 126.7(3) . . ?
N4 C11 C10 110.5(3) . . ?
C12 C11 C10 122.7(3) . . ?
C11 C12 C19 122.1(3) . . ?
C11 C12 C13 115.8(4) . . ?
C19 C12 C13 121.9(4) . . ?
C11 C12 C48 127.9(7) . . ?
C19 C12 C48 109.0(7) . . ?
C18 C13 C14 119.1(6) . . ?
C18 C13 C12 119.2(6) . . ?
C14 C13 C12 121.7(6) . . ?
C15 C14 C13 121.1(6) . . ?
C14 C15 C16 118.9(6) . . ?
C17 C16 C15 120.9(6) . . ?
C16 C17 C18 120.1(7) . . ?
C13 C18 C17 119.9(7) . . ?
C12 C19 C20 127.1(3) . . ?
C12 C19 N3 125.8(4) . . ?
C20 C19 N3 107.0(3) . . ?
C12 C19 S3 112.4(3) . . ?
C20 C19 S3 115.4(3) . . ?
C21 C20 C19 108.8(3) . . ?
C20 C21 C22 108.6(3) . . ?
C23 C22 N3 125.0(3) . . ?
C23 C22 C21 126.3(3) . . ?
N3 C22 C21 108.4(3) . . ?
C23 C22 S3 117.9(3) . . ?
C21 C22 S3 112.3(3) . . ?
C22 C23 C30 121.8(3) . . ?
C22 C23 C24 118.5(3) . . ?
C30 C23 C24 119.7(3) . . ?
C29 C24 C25 120.0(3) . . ?
C29 C24 C23 120.0(3) . . ?
C25 C24 C23 120.0(3) . . ?
C26 C25 C24 119.7(4) . . ?
C27 C26 C25 120.1(4) . . ?
C26 C27 C28 120.2(4) . . ?
C29 C28 C27 120.0(4) . . ?
C28 C29 C24 120.0(4) . . ?
C23 C30 N2 127.0(3) . . ?
C23 C30 C31 122.9(3) . . ?
N2 C30 C31 110.0(3) . . ?
C23 C30 S2 116.1(4) . . ?
C31 C30 S2 113.1(3) . . ?
C32 C31 C30 107.7(3) . . ?
C31 C32 C33 107.9(3) . . ?
C34 C33 N2 127.4(3) . . ?
C34 C33 C32 122.8(3) . . ?
N2 C33 C32 109.8(3) . . ?
C34 C33 S2 117.7(4) . . ?
C32 C33 S2 112.5(4) . . ?
C41 C34 C33 121.7(3) . . ?
C41 C34 C35 120.1(3) . . ?
C33 C34 C35 118.2(3) . . ?
C40 C35 C36 120.0(5) . . ?
C40 C35 C34 121.5(5) . . ?
C36 C35 C34 118.5(4) . . ?
C37 C36 C35 120.8(5) . . ?
C38 C37 C36 119.9(7) . . ?
C37 C38 C39 121.8(5) . . ?
C38 C39 C40 120.5(5) . . ?
C35 C40 C39 117.0(7) . . ?
C34 C41 C42 130.7(3) . . ?
C34 C41 N1 125.8(4) . . ?
C42 C41 N1 102.9(4) . . ?
C34 C41 S1 116.6(3) . . ?
C42 C41 S1 111.4(3) . . ?
C43 C42 C41 111.7(3) . . ?
C42 C43 C44 110.8(3) . . ?
C7 C44 C43 129.7(3) . . ?
C7 C44 N1 121.8(4) . . ?
C43 C44 N1 107.3(4) . . ?
C7 C44 S1 119.5(3) . . ?
C43 C44 S1 110.2(2) . . ?
N4 Ni1 N3 92.01(14) . . ?
N4 Ni1 N2 177.80(13) . . ?
N4 Ni1 S3 87.47(11) . . ?
N4 Ni1 N1 87.3(2) . . ?
N4 Ni1 S1 91.60(10) . . ?
N4 Ni1 S2 159.0(3) . . ?
C44 N1 C41 105.5(5) . . ?
C44 N1 Ni1 130.7(5) . . ?
C41 N1 Ni1 123.8(5) . . ?
C41 S1 C44 91.48(19) . . ?
C41 S1 Ni1 118.47(16) . . ?
C44 S1 Ni1 114.51(17) . . ?
C30 N2 C33 104.3(3) . . ?
C30 N2 Ni1 125.6(2) . . ?
C33 N2 Ni1 129.3(2) . . ?
C30 S2 C33 83.5(5) . . ?
C30 S2 Ni1 105.6(5) . . ?
C33 S2 Ni1 107.6(6) . . ?
C22 N3 C19 106.1(3) . . ?
C22 N3 Ni1 128.6(3) . . ?
C19 N3 Ni1 125.3(3) . . ?
C19 S3 C22 84.2(2) . . ?
C19 S3 Ni1 112.8(2) . . ?
C22 S3 Ni1 109.1(2) . . ?
C11 N4 C8 104.6(3) . . ?
C11 N4 Ni1 126.3(2) . . ?
C8 N4 Ni1 128.3(2) . . ?
F1 P1 F6 92.7(3) . . ?
F1 P1 F5 92.4(2) . . ?
F6 P1 F5 91.4(2) . . ?
F1 P1 F2 88.9(2) . . ?
F6 P1 F2 89.01(19) . . ?
F5 P1 F2 178.7(2) . . ?
F1 P1 F3 90.9(3) . . ?
F6 P1 F3 175.8(3) . . ?
F5 P1 F3 90.7(2) . . ?
F2 P1 F3 88.9(2) . . ?
F1 P1 F4 178.0(3) . . ?
F6 P1 F4 88.61(19) . . ?
F5 P1 F4 89.05(19) . . ?
F2 P1 F4 89.7(2) . . ?
F3 P1 F4 87.7(2) . . ?
Cl3 C46 Cl4 114.4(4) . . ?
C48 C47 C52 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 C12 128.2(9) . . ?
C49 C48 C12 111.8(9) . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C47 120.0 . . ?
Cl7 C53 Cl6 112.0(13) . . ?
Cl9 C54 Cl8 105.8(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
C6 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C2 C1 C6 C5 1.6(5) . . . . ?
C2 C1 C6 C7 -176.2(3) . . . . ?
C4 C5 C6 C1 -1.1(5) . . . . ?
C4 C5 C6 C7 176.7(3) . . . . ?
C1 C6 C7 C44 -58.7(5) . . . . ?
C5 C6 C7 C44 123.4(4) . . . . ?
C1 C6 C7 C8 122.9(4) . . . . ?
C5 C6 C7 C8 -55.0(4) . . . . ?
C44 C7 C8 N4 -12.9(5) . . . . ?
C6 C7 C8 N4 165.5(3) . . . . ?
C44 C7 C8 C9 172.9(3) . . . . ?
C6 C7 C8 C9 -8.7(5) . . . . ?
N4 C8 C9 C10 -3.9(4) . . . . ?
C7 C8 C9 C10 171.2(3) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 N4 1.6(4) . . . . ?
C9 C10 C11 C12 -175.3(3) . . . . ?
N4 C11 C12 C19 13.7(6) . . . . ?
C10 C11 C12 C19 -170.0(4) . . . . ?
N4 C11 C12 C13 -160.4(5) . . . . ?
C10 C11 C12 C13 15.9(6) . . . . ?
N4 C11 C12 C48 -179.1(8) . . . . ?
C10 C11 C12 C48 -2.8(9) . . . . ?
C11 C12 C13 C18 -129.3(5) . . . . ?
C19 C12 C13 C18 56.6(8) . . . . ?
C11 C12 C13 C14 53.4(7) . . . . ?
C19 C12 C13 C14 -120.8(6) . . . . ?
C18 C13 C14 C15 -1.9(9) . . . . ?
C12 C13 C14 C15 175.5(6) . . . . ?
C13 C14 C15 C16 0.0(9) . . . . ?
C14 C15 C16 C17 1.6(9) . . . . ?
C15 C16 C17 C18 -1.2(10) . . . . ?
C14 C13 C18 C17 2.3(9) . . . . ?
C12 C13 C18 C17 -175.2(6) . . . . ?
C16 C17 C18 C13 -0.8(9) . . . . ?
C11 C12 C19 C20 -178.0(4) . . . . ?
C13 C12 C19 C20 -4.2(8) . . . . ?
C48 C12 C19 C20 12.6(8) . . . . ?
C11 C12 C19 N3 -0.9(7) . . . . ?
C11 C12 C19 S3 28.6(6) . . . . ?
C12 C19 C20 C21 -175.6(4) . . . . ?
N3 C19 C20 C21 6.8(5) . . . . ?
S3 C19 C20 C21 -22.9(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C23 -179.8(4) . . . . ?
C20 C21 C22 N3 -6.0(5) . . . . ?
C20 C21 C22 S3 22.1(5) . . . . ?
N3 C22 C23 C30 -4.7(7) . . . . ?
C21 C22 C23 C30 168.1(4) . . . . ?
S3 C22 C23 C30 -34.9(5) . . . . ?
N3 C22 C23 C24 176.6(4) . . . . ?
C21 C22 C23 C24 -10.6(6) . . . . ?
S3 C22 C23 C24 146.4(3) . . . . ?
C22 C23 C24 C29 126.4(4) . . . . ?
C30 C23 C24 C29 -52.3(5) . . . . ?
C22 C23 C24 C25 -53.5(5) . . . . ?
C30 C23 C24 C25 127.7(4) . . . . ?
C29 C24 C25 C26 0.5(5) . . . . ?
C23 C24 C25 C26 -179.5(3) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
C27 C28 C29 C24 0.4(6) . . . . ?
C25 C24 C29 C28 -0.6(5) . . . . ?
C23 C24 C29 C28 179.4(3) . . . . ?
C22 C23 C30 N2 -6.1(7) . . . . ?
C24 C23 C30 N2 172.6(4) . . . . ?
C22 C23 C30 C31 176.9(4) . . . . ?
C24 C23 C30 C31 -4.4(5) . . . . ?
C22 C23 C30 S2 -36.3(6) . . . . ?
C24 C23 C30 S2 142.4(5) . . . . ?
C23 C30 C31 C32 174.4(3) . . . . ?
N2 C30 C31 C32 -3.1(5) . . . . ?
S2 C30 C31 C32 26.7(6) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 C34 -176.4(3) . . . . ?
C31 C32 C33 N2 2.8(4) . . . . ?
C31 C32 C33 S2 -26.5(5) . . . . ?
N2 C33 C34 C41 14.1(6) . . . . ?
C32 C33 C34 C41 -166.8(3) . . . . ?
S2 C33 C34 C41 44.7(6) . . . . ?
N2 C33 C34 C35 -163.2(4) . . . . ?
C32 C33 C34 C35 15.8(5) . . . . ?
S2 C33 C34 C35 -132.6(5) . . . . ?
C41 C34 C35 C40 45.9(5) . . . . ?
C33 C34 C35 C40 -136.7(4) . . . . ?
C41 C34 C35 C36 -131.9(4) . . . . ?
C33 C34 C35 C36 45.5(5) . . . . ?
C40 C35 C36 C37 -1.3(6) . . . . ?
C34 C35 C36 C37 176.5(4) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C36 C37 C38 C39 -0.1(9) . . . . ?
C37 C38 C39 C40 0.4(9) . . . . ?
C36 C35 C40 C39 1.5(6) . . . . ?
C34 C35 C40 C39 -176.3(4) . . . . ?
C38 C39 C40 C35 -1.0(8) . . . . ?
C33 C34 C41 C42 -173.1(4) . . . . ?
C35 C34 C41 C42 4.2(6) . . . . ?
C33 C34 C41 N1 -3.6(8) . . . . ?
C35 C34 C41 N1 173.7(6) . . . . ?
C33 C34 C41 S1 21.1(5) . . . . ?
C35 C34 C41 S1 -161.7(3) . . . . ?
C34 C41 C42 C43 179.2(4) . . . . ?
N1 C41 C42 C43 8.0(6) . . . . ?
S1 C41 C42 C43 -14.3(4) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C8 C7 C44 C43 167.4(4) . . . . ?
C6 C7 C44 C43 -11.0(6) . . . . ?
C8 C7 C44 N1 2.2(8) . . . . ?
C6 C7 C44 N1 -176.1(7) . . . . ?
C8 C7 C44 S1 -22.7(5) . . . . ?
C6 C7 C44 S1 159.0(3) . . . . ?
C42 C43 C44 C7 -175.6(4) . . . . ?
C42 C43 C44 N1 -8.7(7) . . . . ?
C42 C43 C44 S1 13.8(4) . . . . ?
C7 C44 N1 C41 -178.8(4) . . . . ?
C43 C44 N1 C41 13.1(8) . . . . ?
C7 C44 N1 Ni1 1.4(13) . . . . ?
C43 C44 N1 Ni1 -166.7(8) . . . . ?
C34 C41 N1 C44 175.4(5) . . . . ?
C42 C41 N1 C44 -12.8(8) . . . . ?
C34 C41 N1 Ni1 -4.8(12) . . . . ?
C42 C41 N1 Ni1 167.1(7) . . . . ?
C34 C41 S1 C44 -172.6(3) . . . . ?
C42 C41 S1 C44 18.9(3) . . . . ?
C34 C41 S1 Ni1 -53.5(4) . . . . ?
C42 C41 S1 Ni1 138.0(2) . . . . ?
C7 C44 S1 C41 169.3(3) . . . . ?
C43 C44 S1 C41 -18.9(3) . . . . ?
C7 C44 S1 Ni1 46.9(4) . . . . ?
C43 C44 S1 Ni1 -141.3(2) . . . . ?
C23 C30 N2 C33 -172.7(4) . . . . ?
C31 C30 N2 C33 4.7(5) . . . . ?
C23 C30 N2 Ni1 16.8(7) . . . . ?
C31 C30 N2 Ni1 -165.8(3) . . . . ?
C34 C33 N2 C30 174.6(4) . . . . ?
C32 C33 N2 C30 -4.6(5) . . . . ?
C34 C33 N2 Ni1 -15.4(7) . . . . ?
C32 C33 N2 Ni1 165.4(3) . . . . ?
C23 C30 S2 C33 175.1(4) . . . . ?
C31 C30 S2 C33 -34.9(5) . . . . ?
C23 C30 S2 Ni1 68.6(6) . . . . ?
C31 C30 S2 Ni1 -141.4(4) . . . . ?
C34 C33 S2 C30 -173.6(3) . . . . ?
C32 C33 S2 C30 34.9(5) . . . . ?
C34 C33 S2 Ni1 -69.3(6) . . . . ?
C32 C33 S2 Ni1 139.2(3) . . . . ?
C23 C22 N3 C19 -176.1(4) . . . . ?
C21 C22 N3 C19 10.0(6) . . . . ?
C23 C22 N3 Ni1 3.7(8) . . . . ?
C21 C22 N3 Ni1 -170.2(4) . . . . ?
C12 C19 N3 C22 172.1(4) . . . . ?
C20 C19 N3 C22 -10.3(6) . . . . ?
C12 C19 N3 Ni1 -7.7(8) . . . . ?
C20 C19 N3 Ni1 169.9(4) . . . . ?
C12 C19 S3 C22 -173.8(4) . . . . ?
C20 C19 S3 C22 29.5(4) . . . . ?
C12 C19 S3 Ni1 -65.5(4) . . . . ?
C20 C19 S3 Ni1 137.8(3) . . . . ?
C23 C22 S3 C19 170.8(4) . . . . ?
C21 C22 S3 C19 -29.1(4) . . . . ?
C23 C22 S3 Ni1 58.7(4) . . . . ?
C21 C22 S3 Ni1 -141.3(3) . . . . ?
C12 C11 N4 C8 172.9(3) . . . . ?
C10 C11 N4 C8 -3.8(4) . . . . ?
C12 C11 N4 Ni1 -16.5(5) . . . . ?
C10 C11 N4 Ni1 166.8(2) . . . . ?
C7 C8 N4 C11 -170.1(3) . . . . ?
C9 C8 N4 C11 4.7(3) . . . . ?
C7 C8 N4 Ni1 19.6(5) . . . . ?
C9 C8 N4 Ni1 -165.7(2) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C52 C47 C48 C12 179.9(13) . . . . ?
C11 C12 C48 C47 -121.2(9) . . . . ?
C19 C12 C48 C47 47.4(10) . . . . ?
C11 C12 C48 C49 58.7(10) . . . . ?
C19 C12 C48 C49 -132.8(6) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C12 C48 C49 C50 -179.9(11) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?

_refine_diff_density_max         2.047
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.089



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_210306_mf_3_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2167304'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Yasuda'
;Diffraction and Scattering Division, Japan Synchrotron Radiation Research Institute
Japan
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 N3 Ni S, C10 N5, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H32 Cl4 N8 Ni S'
_chemical_formula_weight         1049.46

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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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'

_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                   13.9345(12)
_cell_length_b                   15.3744(14)
_cell_length_c                   24.075(2)
_cell_angle_alpha                79.220(4)
_cell_angle_beta                 89.861(3)
_cell_angle_gamma                69.239(4)
_cell_volume                     4726.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.77
_exptl_crystal_description       plate

_exptl_crystal_colour            brown

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.731
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;


_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.391

_diffrn_reflns_number            77297
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         33.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             32350
_reflns_number_gt                20260
_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       
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'

_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'



_computing_molecular_graphics    ?

_diffrn_source_type              ?


_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'

_computing_publication_material  ?
_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)+(0.0481P)²+7.7165P] 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         32350
_refine_ls_number_parameters     1345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2069
_refine_ls_wR_factor_gt          0.1775
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
C1 C 0.6657(2) 0.3637(2) 0.12382(13) 0.0218(6) Uani 1 1 d . . . . .
C2 C 0.7199(2) 0.3645(2) 0.07057(13) 0.0209(6) Uani 1 1 d . . . . .
C3 C 0.7133(2) 0.3079(2) 0.03266(14) 0.0238(6) Uani 1 1 d . . . . .
H3 H 0.6747 0.2677 0.0413 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7626(3) 0.3098(3) -0.01743(14) 0.0283(7) Uani 1 1 d . . . . .
H4 H 0.7570 0.2715 -0.0431 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8200(3) 0.3672(3) -0.03000(15) 0.0301(8) Uani 1 1 d . . . . .
H5 H 0.8538 0.3683 -0.0643 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8282(3) 0.4233(3) 0.00734(15) 0.0275(7) Uani 1 1 d . . . . .
H6 H 0.8689 0.4617 -0.0012 0.033 Uiso 1 1 calc R U . . .
C7 C 0.7775(2) 0.4237(3) 0.05697(14) 0.0251(6) Uani 1 1 d . . . . .
H7 H 0.7817 0.4637 0.0818 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7182(2) 0.3560(2) 0.17523(13) 0.0202(6) Uani 1 1 d . . . . .
C9 C 0.8277(2) 0.3305(2) 0.18089(14) 0.0225(6) Uani 1 1 d . . . . .
H9 H 0.8743 0.3114 0.1528 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8524(2) 0.3385(2) 0.23327(14) 0.0246(7) Uani 1 1 d . . . . .
H10 H 0.9195 0.3268 0.2487 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7594(2) 0.3678(2) 0.26129(13) 0.0203(6) Uani 1 1 d . . . . .
C12 C 0.7553(3) 0.3917(2) 0.31507(14) 0.0239(6) Uani 1 1 d . . . . .
C13 C 0.8488(3) 0.3965(2) 0.34213(14) 0.0250(7) Uani 1 1 d . . . . .
C14 C 0.8836(3) 0.3463(3) 0.39762(15) 0.0308(8) Uani 1 1 d . . . . .
H14 H 0.8482 0.3089 0.4176 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9708(3) 0.3516(3) 0.42358(17) 0.0384(10) Uani 1 1 d . . . . .
H15 H 0.9949 0.3171 0.4610 0.046 Uiso 1 1 calc R U . . .
C16 C 1.0210(3) 0.4061(3) 0.39516(19) 0.0433(11) Uani 1 1 d . . . . .
H16 H 1.0790 0.4106 0.4134 0.052 Uiso 1 1 calc R U . . .
C17 C 0.9885(3) 0.4553(3) 0.33996(19) 0.0400(10) Uani 1 1 d . . . . .
H17 H 1.0250 0.4918 0.3202 0.048 Uiso 1 1 calc R U . . .
C18 C 0.9018(3) 0.4508(3) 0.31375(17) 0.0332(8) Uani 1 1 d . . . . .
H18 H 0.8787 0.4851 0.2762 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6506(3) 0.4444(3) 0.39639(14) 0.0278(7) Uani 1 1 d . . . . .
H19 H 0.6981 0.4617 0.4159 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5566(3) 0.4484(3) 0.41284(14) 0.0274(7) Uani 1 1 d . . . . .
H20 H 0.5277 0.4676 0.4463 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5079(3) 0.4190(3) 0.37171(14) 0.0267(7) Uani 1 1 d . . . . .
C22 C 0.4111(3) 0.4119(3) 0.37329(14) 0.0256(7) Uani 1 1 d . . . . .
C23 C 0.3544(3) 0.4238(3) 0.42506(13) 0.0265(7) Uani 1 1 d . . . . .
C24 C 0.3975(3) 0.3629(3) 0.47693(15) 0.0334(8) Uani 1 1 d . . . . .
H24 H 0.4648 0.3166 0.4791 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3426(3) 0.3698(3) 0.52539(16) 0.0391(9) Uani 1 1 d . . . . .
H25 H 0.3722 0.3282 0.5604 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2442(3) 0.4381(3) 0.52227(17) 0.0407(10) Uani 1 1 d . . . . .
H26 H 0.2057 0.4421 0.5549 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2026(3) 0.4999(3) 0.47152(17) 0.0379(9) Uani 1 1 d . . . . .
H27 H 0.1360 0.5473 0.4698 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2567(3) 0.4936(3) 0.42327(16) 0.0327(8) Uani 1 1 d . . . . .
H28 H 0.2273 0.5369 0.3888 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3654(2) 0.3947(2) 0.32676(13) 0.0223(6) Uani 1 1 d . . . . .
C30 C 0.2697(2) 0.3787(3) 0.32929(14) 0.0247(6) Uani 1 1 d . . . . .
H30 H 0.2333 0.3710 0.3621 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2415(2) 0.3767(2) 0.27613(14) 0.0228(6) Uani 1 1 d . . . . .
H31 H 0.1810 0.3678 0.2647 0.027 Uiso 1 1 calc R U . . .
C32 C 0.3191(2) 0.3903(2) 0.23998(13) 0.0198(6) Uani 1 1 d . . . . .
C33 C 0.3076(2) 0.4010(2) 0.18069(13) 0.0211(6) Uani 1 1 d . . . . .
C34 C 0.2026(3) 0.4270(3) 0.15453(13) 0.0241(6) Uani 1 1 d . . . . .
C35 C 0.1821(3) 0.3801(3) 0.11416(15) 0.0294(7) Uani 1 1 d . . . . .
H35 H 0.2356 0.3286 0.1037 0.035 Uiso 1 1 calc R U . . .
C36 C 0.0826(3) 0.4094(3) 0.08947(17) 0.0379(9) Uani 1 1 d . . . . .
H36 H 0.0683 0.3779 0.0620 0.045 Uiso 1 1 calc R U . . .
C37 C 0.0040(3) 0.4848(3) 0.10488(18) 0.0402(10) Uani 1 1 d . . . . .
H37 H -0.0638 0.5042 0.0879 0.048 Uiso 1 1 calc R U . . .
C38 C 0.0237(3) 0.5312(3) 0.14448(18) 0.0354(8) Uani 1 1 d . . . . .
H38 H -0.0300 0.5827 0.1549 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1228(2) 0.5023(3) 0.16912(15) 0.0274(7) Uani 1 1 d . . . . .
H39 H 0.1365 0.5344 0.1965 0.033 Uiso 1 1 calc R U . . .
C40 C 0.3895(3) 0.3935(3) 0.14739(14) 0.0266(7) Uani 1 1 d . . . . .
C41 C 0.3945(2) 0.4133(2) 0.08772(13) 0.0234(6) Uani 1 1 d . . . . .
H41 H 0.3367 0.4324 0.0614 0.028 Uiso 1 1 calc R U . . .
C42 C 0.4920(2) 0.4020(3) 0.07235(14) 0.0241(6) Uani 1 1 d . . . . .
H42 H 0.5099 0.4120 0.0342 0.029 Uiso 1 1 calc R U . . .
C43 C 0.5629(3) 0.3736(3) 0.12001(14) 0.0270(7) Uani 1 1 d . . . . .
N1 N 0.67601(19) 0.3761(2) 0.22646(11) 0.0200(5) Uani 1 1 d . . . . .
N3 N 0.39822(19) 0.3989(2) 0.27197(10) 0.0214(5) Uani 1 1 d . . . . .
Ni1 Ni 0.53859(3) 0.38632(3) 0.25164(2) 0.01974(9) Uani 1 1 d . . . . .
C44 C 0.3162(2) 0.1400(2) 0.38754(13) 0.0222(6) Uani 1 1 d . . . . .
C45 C 0.2648(2) 0.1349(3) 0.44150(13) 0.0243(6) Uani 1 1 d . . . . .
C46 C 0.2652(3) 0.1944(3) 0.47815(15) 0.0318(8) Uani 1 1 d . . . . .
H46 H 0.3003 0.2375 0.4694 0.038 Uiso 1 1 calc R U . . .
C47 C 0.2143(3) 0.1909(4) 0.52758(16) 0.0432(11) Uani 1 1 d . . . . .
H47 H 0.2155 0.2311 0.5529 0.052 Uiso 1 1 calc R U . . .
C48 C 0.1615(3) 0.1291(4) 0.54015(17) 0.0437(11) Uani 1 1 d . . . . .
H48 H 0.1250 0.1281 0.5735 0.052 Uiso 1 1 calc R U . . .
C49 C 0.1621(3) 0.0690(3) 0.50401(16) 0.0375(9) Uani 1 1 d . . . . .
H49 H 0.1266 0.0261 0.5128 0.045 Uiso 1 1 calc R U . . .
C50 C 0.2145(3) 0.0709(3) 0.45492(15) 0.0284(7) Uani 1 1 d . . . . .
H50 H 0.2159 0.0285 0.4305 0.034 Uiso 1 1 calc R U . . .
C51 C 0.2589(2) 0.1519(2) 0.33674(13) 0.0201(6) Uani 1 1 d . . . . .
C52 C 0.1488(2) 0.1765(2) 0.33508(13) 0.0200(6) Uani 1 1 d . . . . .
H52 H 0.1058 0.1929 0.3651 0.024 Uiso 1 1 calc R U . . .
C53 C 0.1181(2) 0.1719(2) 0.28291(13) 0.0204(6) Uani 1 1 d . . . . .
H53 H 0.0496 0.1845 0.2694 0.025 Uiso 1 1 calc R U . . .
C54 C 0.2083(2) 0.1446(2) 0.25151(13) 0.0185(6) Uani 1 1 d . . . . .
C55 C 0.2050(2) 0.1254(2) 0.19709(13) 0.0191(6) Uani 1 1 d . . . . .
C56 C 0.1105(2) 0.1175(2) 0.17378(13) 0.0216(6) Uani 1 1 d . . . . .
C57 C 0.0673(2) 0.0559(3) 0.20376(15) 0.0255(7) Uani 1 1 d . . . . .
H57 H 0.0952 0.0220 0.2408 0.031 Uiso 1 1 calc R U . . .
C58 C -0.0164(3) 0.0434(3) 0.17991(16) 0.0312(8) Uani 1 1 d . . . . .
H58 H -0.0456 0.0010 0.2005 0.037 Uiso 1 1 calc R U . . .
C59 C -0.0570(3) 0.0931(3) 0.12576(16) 0.0341(9) Uani 1 1 d . . . . .
H59 H -0.1128 0.0831 0.1089 0.041 Uiso 1 1 calc R U . . .
C60 C -0.0170(3) 0.1568(3) 0.09617(15) 0.0325(8) Uani 1 1 d . . . . .
H60 H -0.0466 0.1919 0.0596 0.039 Uiso 1 1 calc R U . . .
C61 C 0.0667(3) 0.1695(3) 0.11995(14) 0.0265(7) Uani 1 1 d . . . . .
H61 H 0.0942 0.2135 0.0997 0.032 Uiso 1 1 calc R U . . .
C62 C 0.2898(3) 0.1105(3) 0.16423(14) 0.0255(7) Uani 1 1 d . . . . .
C63 C 0.2983(2) 0.0819(2) 0.11030(13) 0.0224(6) Uani 1 1 d . . . . .
H63 H 0.2475 0.0682 0.0911 0.027 Uiso 1 1 calc R U . . .
C64 C 0.3916(2) 0.0777(2) 0.09149(13) 0.0225(6) Uani 1 1 d . . . . .
H64 H 0.4167 0.0613 0.0567 0.027 Uiso 1 1 calc R U . . .
C65 C 0.4453(2) 0.1022(3) 0.13283(15) 0.0261(7) Uani 1 1 d . . . . .
C66 C 0.5436(2) 0.1060(2) 0.12965(13) 0.0222(6) Uani 1 1 d . . . . .
C67 C 0.5968(2) 0.0946(2) 0.07642(13) 0.0234(6) Uani 1 1 d . . . . .
C68 C 0.5532(3) 0.1555(3) 0.02511(14) 0.0287(7) Uani 1 1 d . . . . .
H68 H 0.4866 0.2029 0.0234 0.034 Uiso 1 1 calc R U . . .
C69 C 0.6067(3) 0.1473(3) -0.02363(14) 0.0333(8) Uani 1 1 d . . . . .
H69 H 0.5765 0.1888 -0.0586 0.040 Uiso 1 1 calc R U . . .
C70 C 0.7047(3) 0.0781(3) -0.02139(15) 0.0352(9) Uani 1 1 d . . . . .
H70 H 0.7417 0.0733 -0.0546 0.042 Uiso 1 1 calc R U . . .
C71 C 0.7473(3) 0.0172(3) 0.02890(16) 0.0346(8) Uani 1 1 d . . . . .
H71 H 0.8138 -0.0302 0.0304 0.041 Uiso 1 1 calc R U . . .
C72 C 0.6939(3) 0.0243(3) 0.07787(15) 0.0283(7) Uani 1 1 d . . . . .
H72 H 0.7238 -0.0188 0.1124 0.034 Uiso 1 1 calc R U . . .
C73 C 0.5944(2) 0.1195(2) 0.17490(14) 0.0237(6) Uani 1 1 d . . . . .
C74 C 0.6903(2) 0.1339(3) 0.17054(14) 0.0237(6) Uani 1 1 d . . . . .
H74 H 0.7241 0.1421 0.1367 0.028 Uiso 1 1 calc R U . . .
C75 C 0.7242(2) 0.1340(2) 0.22259(14) 0.0229(6) Uani 1 1 d . . . . .
H75 H 0.7860 0.1423 0.2323 0.027 Uiso 1 1 calc R U . . .
C76 C 0.6501(2) 0.1192(2) 0.26087(13) 0.0208(6) Uani 1 1 d . . . . .
C77 C 0.6678(2) 0.1068(2) 0.31959(13) 0.0206(6) Uani 1 1 d . . . . .
C78 C 0.7756(2) 0.0823(2) 0.34185(13) 0.0229(6) Uani 1 1 d . . . . .
C79 C 0.8543(2) 0.0073(3) 0.32469(14) 0.0256(7) Uani 1 1 d . . . . .
H79 H 0.8375 -0.0280 0.3004 0.031 Uiso 1 1 calc R U . . .
C80 C 0.9561(3) -0.0154(3) 0.34307(16) 0.0313(8) Uani 1 1 d . . . . .
H80 H 1.0088 -0.0658 0.3311 0.038 Uiso 1 1 calc R U . . .
C81 C 0.9810(3) 0.0354(3) 0.37879(16) 0.0347(8) Uani 1 1 d . . . . .
H81 H 1.0507 0.0198 0.3914 0.042 Uiso 1 1 calc R U . . .
C82 C 0.9048(3) 0.1082(3) 0.39599(17) 0.0374(9) Uani 1 1 d . . . . .
H82 H 0.9226 0.1431 0.4203 0.045 Uiso 1 1 calc R U . . .
C83 C 0.8009(3) 0.1324(3) 0.37839(16) 0.0331(8) Uani 1 1 d . . . . .
H83 H 0.7488 0.1822 0.3912 0.040 Uiso 1 1 calc R U . . .
C84 C 0.5901(3) 0.1139(3) 0.35611(13) 0.0278(7) Uani 1 1 d . . . . .
C85 C 0.5895(2) 0.0937(3) 0.41577(14) 0.0261(7) Uani 1 1 d . . . . .
H85 H 0.6494 0.0747 0.4406 0.031 Uiso 1 1 calc R U . . .
C86 C 0.4938(2) 0.1043(3) 0.43414(13) 0.0250(7) Uani 1 1 d . . . . .
H86 H 0.4796 0.0940 0.4729 0.030 Uiso 1 1 calc R U . . .
C87 C 0.4185(3) 0.1326(3) 0.38858(15) 0.0291(7) Uani 1 1 d . . . . .
N4 N 0.29480(19) 0.13588(19) 0.28403(10) 0.0181(5) Uani 1 1 d . . . . .
N5 N 0.3851(3) 0.1151(4) 0.18049(18) 0.0177(8) Uani 0.716(3) 1 d . . P A 1
N6 N 0.56715(19) 0.1141(2) 0.23089(11) 0.0212(5) Uani 1 1 d . . . . .
S2 S 0.46647(9) 0.16842(10) 0.32682(5) 0.0173(3) Uani 0.716(3) 1 d . . P A 1
Ni2 Ni 0.42918(3) 0.12592(3) 0.25515(2) 0.01766(9) Uani 1 1 d . . . . .
C88 C 0.4390(3) 0.6293(3) 0.20589(18) 0.0333(8) Uani 1 1 d . . . . .
C89 C 0.3399(3) 0.6310(3) 0.1885(2) 0.0422(10) Uani 1 1 d . . . . .
C90 C 0.5213(3) 0.6187(3) 0.17155(16) 0.0321(8) Uani 1 1 d . . . . .
C91 C 0.5217(3) 0.6104(3) 0.11317(18) 0.0390(9) Uani 1 1 d . . . . .
C92 C 0.6039(2) 0.6212(3) 0.20420(15) 0.0261(7) Uani 1 1 d . . . . .
C93 C 0.7025(3) 0.6121(3) 0.18542(15) 0.0335(8) Uani 1 1 d . . . . .
C94 C 0.5726(3) 0.6333(2) 0.25836(15) 0.0275(7) Uani 1 1 d . . . . .
C95 C 0.6351(3) 0.6417(3) 0.30272(15) 0.0319(8) Uani 1 1 d . . . . .
C96 C 0.4703(3) 0.6374(3) 0.25996(17) 0.0330(8) Uani 1 1 d . . . . .
C97 C 0.4083(3) 0.6503(3) 0.3066(2) 0.0442(10) Uani 1 1 d . . . . .
N7 N 0.2605(3) 0.6332(3) 0.1737(2) 0.0588(12) Uani 1 1 d . . . . .
N8 N 0.5221(3) 0.6037(3) 0.06687(16) 0.0492(10) Uani 1 1 d . . . . .
N9 N 0.7829(3) 0.6042(4) 0.17101(18) 0.0605(12) Uani 1 1 d . . . . .
N10 N 0.6857(3) 0.6506(3) 0.33663(14) 0.0458(9) Uani 1 1 d . . . . .
N11 N 0.3587(4) 0.6599(3) 0.3448(2) 0.0670(13) Uani 1 1 d . . . . .
C98 C 0.4040(2) -0.1194(2) 0.22863(14) 0.0238(6) Uani 1 1 d . . . . .
C99 C 0.3267(3) -0.1258(2) 0.19270(14) 0.0255(7) Uani 1 1 d . . . . .
C100 C 0.3942(2) -0.1086(2) 0.28560(14) 0.0249(6) Uani 1 1 d . . . . .
C101 C 0.3034(3) -0.0949(3) 0.31541(14) 0.0278(7) Uani 1 1 d . . . . .
C102 C 0.4886(3) -0.1089(3) 0.30659(17) 0.0309(8) Uani 1 1 d . . . . .
C103 C 0.5102(3) -0.1055(3) 0.36412(19) 0.0399(9) Uani 1 1 d . . . . .
C104 C 0.5561(3) -0.1191(3) 0.26299(17) 0.0308(8) Uani 1 1 d . . . . .
C105 C 0.6595(3) -0.1228(3) 0.2651(2) 0.0381(9) Uani 1 1 d . . . . .
C106 C 0.5044(3) -0.1257(2) 0.21438(16) 0.0277(7) Uani 1 1 d . . . . .
C107 C 0.5470(3) -0.1391(3) 0.16142(18) 0.0327(8) Uani 1 1 d . . . . .
N12 N 0.2641(2) -0.1319(3) 0.16451(14) 0.0348(7) Uani 1 1 d . . . . .
N13 N 0.2304(3) -0.0822(3) 0.33928(14) 0.0388(8) Uani 1 1 d . . . . .
N14 N 0.5253(3) -0.1041(3) 0.41092(18) 0.0582(12) Uani 1 1 d . . . . .
N15 N 0.7420(3) -0.1240(3) 0.2655(2) 0.0576(12) Uani 1 1 d . . . . .
N16 N 0.5836(3) -0.1500(3) 0.11945(17) 0.0454(9) Uani 1 1 d . . . . .
C109 C 0.7773(3) -0.2429(3) 0.05041(17) 0.0351(8) Uani 1 1 d . . . . .
H87 H 0.7303 -0.1760 0.0390 0.042 Uiso 1 1 calc R U . . .
H88 H 0.7833 -0.2598 0.0923 0.042 Uiso 1 1 calc R U . . .
Cl2 Cl 0.72476(8) -0.31656(8) 0.02328(5) 0.0412(2) Uani 1 1 d . . . . .
Cl3 Cl 0.89879(8) -0.25417(9) 0.02576(4) 0.0424(2) Uani 1 1 d . . . . .
C110 C 0.2438(4) 0.7454(4) 0.4510(2) 0.0479(11) Uani 1 1 d . . . . .
H89 H 0.2546 0.7580 0.4101 0.057 Uiso 0.74(3) 1 calc R U P B 3
H90 H 0.2679 0.6758 0.4646 0.057 Uiso 0.74(3) 1 calc R U P B 3
H91 H 0.2669 0.6767 0.4675 0.057 Uiso 0.26(3) 1 calc R U P B 4
H92 H 0.2488 0.7524 0.4095 0.057 Uiso 0.26(3) 1 calc R U P B 4
Cl4 Cl 0.1136(4) 0.7947(4) 0.4608(2) 0.0700(14) Uani 0.74(3) 1 d . . P B 3
Cl5 Cl 0.3173(2) 0.7931(2) 0.4883(2) 0.0513(13) Uani 0.74(3) 1 d . . P B 3
C111 C 0.0508(3) 0.8238(4) 0.1299(2) 0.0507(12) Uani 1 1 d . . . . .
H93 H 0.0882 0.7559 0.1295 0.061 Uiso 1 1 calc R U . . .
H94 H 0.0906 0.8433 0.1560 0.061 Uiso 1 1 calc R U . . .
Cl6 Cl -0.07171(8) 0.83835(9) 0.15533(5) 0.0472(3) Uani 1 1 d . . . . .
Cl7 Cl 0.04179(8) 0.89208(9) 0.06070(5) 0.0472(3) Uani 1 1 d . . . . .
C112 C 0.6667(3) 0.4098(3) 0.34470(14) 0.0271(7) Uani 1 1 d . . . . .
S3 S 0.3713(3) 0.1601(3) 0.17553(13) 0.0211(8) Uani 0.284(3) 1 d . . P A 2
N17 N 0.4790(8) 0.1197(10) 0.3366(4) 0.020(2) Uani 0.284(3) 1 d . . P A 2
N18 N 0.4964(8) 0.3913(8) 0.1673(4) 0.0169(17) Uani 0.284(3) 1 d . . P A 2
S1 S 0.50949(8) 0.34008(10) 0.18053(5) 0.0174(3) Uani 0.716(3) 1 d . . P A 1
N2 N 0.5732(3) 0.4033(3) 0.32681(18) 0.0186(8) Uani 0.716(3) 1 d . . P A 1
S4 S 0.5892(3) 0.3555(3) 0.33045(14) 0.0265(9) Uani 0.284(3) 1 d . . P A 2
Cl9 Cl 0.1108(9) 0.7998(12) 0.4648(5) 0.076(5) Uani 0.26(3) 1 d . . P B 4
Cl10 Cl 0.3193(15) 0.7869(17) 0.4751(13) 0.133(8) Uani 0.26(3) 1 d . . P B 4
Cl1 Cl 0.9601(5) -0.3152(5) 0.3766(3) 0.0833(15) Uani 0.646(13) 1 d . . P C 5
C108 C 0.9624(11) -0.2880(11) 0.3014(6) 0.077(4) Uani 0.646(13) 1 d . . P C 5
H95 H 0.9161 -0.3133 0.2840 0.092 Uiso 0.646(13) 1 calc R U P C 5
H96 H 0.9357 -0.2182 0.2884 0.092 Uiso 0.646(13) 1 calc R U P C 5
Cl13 Cl 1.0858(3) -0.33530(19) 0.27805(13) 0.0723(13) Uani 0.646(13) 1 d . . P
C 5
Cl8 Cl 1.0999(7) -0.286(3) 0.2931(6) 0.304(15) Uani 0.354(13) 1 d . . P C 6
Cl12 Cl 0.9839(12) -0.3002(11) 0.3706(4) 0.113(5) Uani 0.354(13) 1 d . . P C 6
C113 C 0.993(3) -0.287(4) 0.309(2) 0.23(3) Uani 0.354(13) 1 d . . P C 6
H97 H 0.9392 -0.2264 0.2900 0.273 Uiso 0.354(13) 1 calc R U P C 6
H98 H 0.9805 -0.3391 0.2947 0.273 Uiso 0.354(13) 1 calc R U P C 6


_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
C1 C43 1.388(4) . ?
C1 C8 1.403(4) . ?
C1 C2 1.486(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.409(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N1 1.404(4) . ?
C8 C9 1.435(4) . ?
C9 C10 1.347(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.426(5) . ?
C10 H10 0.9500 . ?
C11 N1 1.389(4) . ?
C11 C12 1.406(4) . ?
C12 C112 1.392(5) . ?
C12 C13 1.488(4) . ?
C13 C18 1.390(5) . ?
C13 C14 1.402(5) . ?
C14 C15 1.402(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.364(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.351(5) . ?
C19 C112 1.430(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.427(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(5) . ?
C21 N2 1.412(5) . ?
C21 S4 1.672(5) . ?
C22 C29 1.401(4) . ?
C22 C23 1.479(5) . ?
C23 C28 1.398(5) . ?
C23 C24 1.401(5) . ?
C24 C25 1.394(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N3 1.393(4) . ?
C29 C30 1.439(4) . ?
C30 C31 1.349(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.435(4) . ?
C31 H31 0.9500 . ?
C32 N3 1.404(4) . ?
C32 C33 1.409(4) . ?
C33 C40 1.376(5) . ?
C33 C34 1.481(4) . ?
C34 C39 1.391(5) . ?
C34 C35 1.398(5) . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.419(4) . ?
C40 N18 1.554(10) . ?
C40 S1 1.701(3) . ?
C41 C42 1.365(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.413(4) . ?
C42 H42 0.9500 . ?
C43 N18 1.471(10) . ?
C43 S1 1.711(4) . ?
N1 Ni1 1.968(3) . ?
N3 Ni1 1.966(3) . ?
Ni1 S4 1.938(3) . ?
Ni1 N2 1.961(4) . ?
Ni1 S1 2.0650(11) . ?
Ni1 N18 2.094(9) . ?
C44 C87 1.390(4) . ?
C44 C51 1.408(4) . ?
C44 C45 1.484(5) . ?
C45 C46 1.386(5) . ?
C45 C50 1.392(5) . ?
C46 C47 1.386(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 N4 1.396(4) . ?
C51 C52 1.444(4) . ?
C52 C53 1.350(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.437(4) . ?
C53 H53 0.9500 . ?
C54 N4 1.391(4) . ?
C54 C55 1.400(4) . ?
C55 C62 1.395(4) . ?
C55 C56 1.485(4) . ?
C56 C57 1.389(5) . ?
C56 C61 1.400(4) . ?
C57 C58 1.389(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.389(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.379(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.390(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 N5 1.415(5) . ?
C62 C63 1.438(4) . ?
C62 S3 1.625(5) . ?
C63 C64 1.359(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.426(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(4) . ?
C65 N5 1.422(6) . ?
C65 S3 1.613(5) . ?
C66 C73 1.387(4) . ?
C66 C67 1.486(5) . ?
C67 C68 1.393(5) . ?
C67 C72 1.397(5) . ?
C68 C69 1.391(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.395(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.371(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.393(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 N6 1.395(4) . ?
C73 C74 1.431(4) . ?
C74 C75 1.340(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.433(4) . ?
C75 H75 0.9500 . ?
C76 N6 1.396(4) . ?
C76 C77 1.401(4) . ?
C77 C84 1.380(5) . ?
C77 C78 1.487(4) . ?
C78 C83 1.393(5) . ?
C78 C79 1.408(5) . ?
C79 C80 1.388(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.383(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.372(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.405(5) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C85 1.412(4) . ?
C84 N17 1.587(10) . ?
C84 S2 1.712(3) . ?
C85 C86 1.369(5) . ?
C85 H85 0.9500 . ?
C86 C87 1.413(4) . ?
C86 H86 0.9500 . ?
C87 N17 1.512(11) . ?
C87 S2 1.706(4) . ?
N4 Ni2 1.960(3) . ?
N5 Ni2 1.956(4) . ?
N6 Ni2 1.964(3) . ?
S2 Ni2 2.0835(12) . ?
Ni2 S3 1.983(3) . ?
Ni2 N17 2.055(10) . ?
C88 C90 1.392(6) . ?
C88 C96 1.415(6) . ?
C88 C89 1.433(5) . ?
C89 N7 1.151(5) . ?
C90 C92 1.412(5) . ?
C90 C91 1.435(6) . ?
C91 N8 1.138(5) . ?
C92 C94 1.399(5) . ?
C92 C93 1.413(5) . ?
C93 N9 1.143(5) . ?
C94 C96 1.405(5) . ?
C94 C95 1.432(5) . ?
C95 N10 1.138(5) . ?
C96 C97 1.415(6) . ?
C97 N11 1.149(6) . ?
C98 C100 1.413(5) . ?
C98 C106 1.413(5) . ?
C98 C99 1.424(5) . ?
C99 N12 1.147(4) . ?
C100 C102 1.408(5) . ?
C100 C101 1.423(5) . ?
C101 N13 1.141(5) . ?
C102 C104 1.401(6) . ?
C102 C103 1.433(5) . ?
C103 N14 1.152(5) . ?
C104 C106 1.414(5) . ?
C104 C105 1.423(5) . ?
C105 N15 1.144(5) . ?
C106 C107 1.425(5) . ?
C107 N16 1.144(5) . ?
C109 Cl3 1.753(4) . ?
C109 Cl2 1.764(4) . ?
C109 H87 0.9900 . ?
C109 H88 0.9900 . ?
C110 Cl10 1.57(2) . ?
C110 Cl4 1.735(7) . ?
C110 Cl5 1.781(6) . ?
C110 Cl9 1.802(11) . ?
C110 H89 0.9900 . ?
C110 H90 0.9900 . ?
C110 H91 0.9900 . ?
C110 H92 0.9900 . ?
C111 Cl6 1.764(5) . ?
C111 Cl7 1.775(5) . ?
C111 H93 0.9900 . ?
C111 H94 0.9900 . ?
C112 N2 1.415(5) . ?
C112 S4 1.652(5) . ?
Cl1 C108 1.784(17) . ?
C108 Cl13 1.750(15) . ?
C108 H95 0.9900 . ?
C108 H96 0.9900 . ?
Cl8 C113 1.54(5) . ?
Cl12 C113 1.47(5) . ?
C113 H97 0.9900 . ?
C113 H98 0.9900 . ?

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
C43 C1 C8 122.5(3) . . ?
C43 C1 C2 117.7(3) . . ?
C8 C1 C2 119.7(3) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 120.7(3) . . ?
C7 C2 C1 120.5(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 119.9(3) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C1 C8 N1 127.9(3) . . ?
C1 C8 C9 122.3(3) . . ?
N1 C8 C9 109.7(3) . . ?
C10 C9 C8 107.6(3) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
C9 C10 C11 107.5(3) . . ?
C9 C10 H10 126.3 . . ?
C11 C10 H10 126.3 . . ?
N1 C11 C12 126.3(3) . . ?
N1 C11 C10 110.7(3) . . ?
C12 C11 C10 122.8(3) . . ?
C112 C12 C11 122.1(3) . . ?
C112 C12 C13 118.3(3) . . ?
C11 C12 C13 119.5(3) . . ?
C18 C13 C14 119.1(3) . . ?
C18 C13 C12 121.3(3) . . ?
C14 C13 C12 119.6(3) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.5(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C112 108.6(3) . . ?
C20 C19 H19 125.7 . . ?
C112 C19 H19 125.7 . . ?
C19 C20 C21 108.8(3) . . ?
C19 C20 H20 125.6 . . ?
C21 C20 H20 125.6 . . ?
C22 C21 N2 125.5(3) . . ?
C22 C21 C20 126.8(3) . . ?
N2 C21 C20 107.6(3) . . ?
C22 C21 S4 116.0(3) . . ?
C20 C21 S4 114.1(3) . . ?
C21 C22 C29 121.5(3) . . ?
C21 C22 C23 119.3(3) . . ?
C29 C22 C23 119.2(3) . . ?
C28 C23 C24 118.7(3) . . ?
C28 C23 C22 121.3(3) . . ?
C24 C23 C22 120.0(3) . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 120.3(4) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
N3 C29 C22 126.7(3) . . ?
N3 C29 C30 110.8(3) . . ?
C22 C29 C30 122.3(3) . . ?
C31 C30 C29 107.0(3) . . ?
C31 C30 H30 126.5 . . ?
C29 C30 H30 126.5 . . ?
C30 C31 C32 107.8(3) . . ?
C30 C31 H31 126.1 . . ?
C32 C31 H31 126.1 . . ?
N3 C32 C33 127.8(3) . . ?
N3 C32 C31 110.1(3) . . ?
C33 C32 C31 121.9(3) . . ?
C40 C33 C32 121.7(3) . . ?
C40 C33 C34 120.5(3) . . ?
C32 C33 C34 117.7(3) . . ?
C39 C34 C35 119.1(3) . . ?
C39 C34 C33 119.0(3) . . ?
C35 C34 C33 121.8(3) . . ?
C36 C35 C34 119.5(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.4(4) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C34 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C33 C40 C41 131.7(3) . . ?
C33 C40 N18 125.4(4) . . ?
C41 C40 N18 100.6(4) . . ?
C33 C40 S1 117.1(2) . . ?
C41 C40 S1 110.8(2) . . ?
C42 C41 C40 112.4(3) . . ?
C42 C41 H41 123.8 . . ?
C40 C41 H41 123.8 . . ?
C41 C42 C43 111.9(3) . . ?
C41 C42 H42 124.1 . . ?
C43 C42 H42 124.1 . . ?
C1 C43 C42 130.6(3) . . ?
C1 C43 N18 122.6(4) . . ?
C42 C43 N18 103.3(5) . . ?
C1 C43 S1 118.2(3) . . ?
C42 C43 S1 111.0(2) . . ?
C11 N1 C8 104.5(2) . . ?
C11 N1 Ni1 125.2(2) . . ?
C8 N1 Ni1 129.1(2) . . ?
C29 N3 C32 104.3(2) . . ?
C29 N3 Ni1 125.1(2) . . ?
C32 N3 Ni1 128.9(2) . . ?
S4 Ni1 N3 92.24(12) . . ?
N2 Ni1 N3 91.12(14) . . ?
S4 Ni1 N1 91.21(12) . . ?
N2 Ni1 N1 92.06(14) . . ?
N3 Ni1 N1 176.55(10) . . ?
N2 Ni1 S1 168.39(14) . . ?
N3 Ni1 S1 87.69(8) . . ?
N1 Ni1 S1 89.47(8) . . ?
S4 Ni1 N18 168.9(3) . . ?
N3 Ni1 N18 89.7(3) . . ?
N1 Ni1 N18 86.9(3) . . ?
C87 C44 C51 122.1(3) . . ?
C87 C44 C45 119.4(3) . . ?
C51 C44 C45 118.4(3) . . ?
C46 C45 C50 119.8(3) . . ?
C46 C45 C44 120.6(3) . . ?
C50 C45 C44 119.6(3) . . ?
C45 C46 C47 120.0(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.8(4) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.3(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 119.9(4) . . ?
C49 C50 H50 120.1 . . ?
C45 C50 H50 120.1 . . ?
N4 C51 C44 128.5(3) . . ?
N4 C51 C52 110.1(3) . . ?
C44 C51 C52 121.2(3) . . ?
C53 C52 C51 107.2(3) . . ?
C53 C52 H52 126.4 . . ?
C51 C52 H52 126.4 . . ?
C52 C53 C54 107.4(3) . . ?
C52 C53 H53 126.3 . . ?
C54 C53 H53 126.3 . . ?
N4 C54 C55 127.3(3) . . ?
N4 C54 C53 110.4(2) . . ?
C55 C54 C53 122.2(3) . . ?
C62 C55 C54 121.7(3) . . ?
C62 C55 C56 118.4(3) . . ?
C54 C55 C56 119.9(3) . . ?
C57 C56 C61 119.3(3) . . ?
C57 C56 C55 120.7(3) . . ?
C61 C56 C55 119.9(3) . . ?
C56 C57 C58 120.4(3) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C59 C58 C57 119.6(4) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C60 C59 C58 120.6(3) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 119.9(3) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C56 120.1(4) . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
C55 C62 N5 125.2(3) . . ?
C55 C62 C63 126.4(3) . . ?
N5 C62 C63 108.3(3) . . ?
C55 C62 S3 117.7(3) . . ?
C63 C62 S3 112.9(3) . . ?
C64 C63 C62 108.3(3) . . ?
C64 C63 H63 125.9 . . ?
C62 C63 H63 125.9 . . ?
C63 C64 C65 108.4(3) . . ?
C63 C64 H64 125.8 . . ?
C65 C64 H64 125.8 . . ?
C66 C65 N5 124.8(3) . . ?
C66 C65 C64 126.4(3) . . ?
N5 C65 C64 108.7(3) . . ?
C66 C65 S3 117.1(3) . . ?
C64 C65 S3 113.7(3) . . ?
C73 C66 C65 122.1(3) . . ?
C73 C66 C67 118.5(3) . . ?
C65 C66 C67 119.4(3) . . ?
C68 C67 C72 119.0(3) . . ?
C68 C67 C66 121.1(3) . . ?
C72 C67 C66 119.9(3) . . ?
C69 C68 C67 120.3(4) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 120.2(3) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C71 C70 C69 119.7(3) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 120.5(4) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
C71 C72 C67 120.3(3) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
C66 C73 N6 127.2(3) . . ?
C66 C73 C74 122.9(3) . . ?
N6 C73 C74 109.7(3) . . ?
C75 C74 C73 108.0(3) . . ?
C75 C74 H74 126.0 . . ?
C73 C74 H74 126.0 . . ?
C74 C75 C76 107.3(3) . . ?
C74 C75 H75 126.3 . . ?
C76 C75 H75 126.3 . . ?
N6 C76 C77 128.6(3) . . ?
N6 C76 C75 110.0(3) . . ?
C77 C76 C75 121.3(3) . . ?
C84 C77 C76 122.2(3) . . ?
C84 C77 C78 120.5(3) . . ?
C76 C77 C78 117.3(3) . . ?
C83 C78 C79 119.2(3) . . ?
C83 C78 C77 121.9(3) . . ?
C79 C78 C77 118.9(3) . . ?
C80 C79 C78 120.5(3) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C81 C80 C79 120.1(4) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C82 C81 C80 119.9(3) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C82 C83 121.3(3) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 H82 119.3 . . ?
C78 C83 C82 119.0(4) . . ?
C78 C83 H83 120.5 . . ?
C82 C83 H83 120.5 . . ?
C77 C84 C85 133.1(3) . . ?
C77 C84 N17 122.6(4) . . ?
C85 C84 N17 102.2(5) . . ?
C77 C84 S2 117.0(2) . . ?
C85 C84 S2 109.6(2) . . ?
C86 C85 C84 113.0(3) . . ?
C86 C85 H85 123.5 . . ?
C84 C85 H85 123.5 . . ?
C85 C86 C87 112.0(3) . . ?
C85 C86 H86 124.0 . . ?
C87 C86 H86 124.0 . . ?
C44 C87 C86 131.0(3) . . ?
C44 C87 N17 120.9(4) . . ?
C86 C87 N17 104.9(5) . . ?
C44 C87 S2 118.6(3) . . ?
C86 C87 S2 110.3(2) . . ?
C54 N4 C51 104.7(2) . . ?
C54 N4 Ni2 125.3(2) . . ?
C51 N4 Ni2 129.1(2) . . ?
C62 N5 C65 105.7(3) . . ?
C62 N5 Ni2 127.0(3) . . ?
C65 N5 Ni2 127.1(3) . . ?
C73 N6 C76 104.7(2) . . ?
C73 N6 Ni2 124.8(2) . . ?
C76 N6 Ni2 129.2(2) . . ?
C87 S2 C84 91.57(17) . . ?
C87 S2 Ni2 116.83(14) . . ?
C84 S2 Ni2 117.26(13) . . ?
N5 Ni2 N4 91.72(15) . . ?
N5 Ni2 N6 91.53(15) . . ?
N4 Ni2 N6 176.61(10) . . ?
N4 Ni2 S3 91.68(12) . . ?
N6 Ni2 S3 91.71(12) . . ?
N4 Ni2 N17 87.4(3) . . ?
N6 Ni2 N17 89.3(3) . . ?
S3 Ni2 N17 168.4(4) . . ?
N5 Ni2 S2 167.61(15) . . ?
N4 Ni2 S2 89.32(8) . . ?
N6 Ni2 S2 87.72(8) . . ?
C90 C88 C96 108.6(3) . . ?
C90 C88 C89 124.9(4) . . ?
C96 C88 C89 126.6(4) . . ?
N7 C89 C88 178.8(6) . . ?
C88 C90 C92 107.3(3) . . ?
C88 C90 C91 126.8(4) . . ?
C92 C90 C91 125.9(4) . . ?
N8 C91 C90 179.9(7) . . ?
C94 C92 C90 108.9(3) . . ?
C94 C92 C93 125.5(3) . . ?
C90 C92 C93 125.6(3) . . ?
N9 C93 C92 179.0(4) . . ?
C92 C94 C96 107.5(3) . . ?
C92 C94 C95 124.8(3) . . ?
C96 C94 C95 127.6(3) . . ?
N10 C95 C94 177.6(4) . . ?
C94 C96 C88 107.7(3) . . ?
C94 C96 C97 126.3(4) . . ?
C88 C96 C97 125.9(4) . . ?
N11 C97 C96 179.3(6) . . ?
C100 C98 C106 108.2(3) . . ?
C100 C98 C99 125.5(3) . . ?
C106 C98 C99 126.3(3) . . ?
N12 C99 C98 178.8(4) . . ?
C102 C100 C98 107.8(3) . . ?
C102 C100 C101 126.1(3) . . ?
C98 C100 C101 126.0(3) . . ?
N13 C101 C100 178.8(4) . . ?
C104 C102 C100 108.2(3) . . ?
C104 C102 C103 127.6(3) . . ?
C100 C102 C103 124.0(4) . . ?
N14 C103 C102 177.7(5) . . ?
C102 C104 C106 108.4(3) . . ?
C102 C104 C105 127.7(4) . . ?
C106 C104 C105 123.9(4) . . ?
N15 C105 C104 178.2(6) . . ?
C98 C106 C104 107.4(3) . . ?
C98 C106 C107 126.5(3) . . ?
C104 C106 C107 126.1(3) . . ?
N16 C107 C106 178.3(4) . . ?
Cl3 C109 Cl2 111.7(2) . . ?
Cl3 C109 H87 109.3 . . ?
Cl2 C109 H87 109.3 . . ?
Cl3 C109 H88 109.3 . . ?
Cl2 C109 H88 109.3 . . ?
H87 C109 H88 107.9 . . ?
Cl4 C110 Cl5 111.5(3) . . ?
Cl10 C110 Cl9 115.2(13) . . ?
Cl4 C110 H89 109.3 . . ?
Cl5 C110 H89 109.3 . . ?
Cl4 C110 H90 109.3 . . ?
Cl5 C110 H90 109.3 . . ?
H89 C110 H90 108.0 . . ?
Cl10 C110 H91 108.5 . . ?
Cl9 C110 H91 108.5 . . ?
Cl10 C110 H92 108.5 . . ?
Cl9 C110 H92 108.5 . . ?
H91 C110 H92 107.5 . . ?
Cl6 C111 Cl7 111.7(2) . . ?
Cl6 C111 H93 109.3 . . ?
Cl7 C111 H93 109.3 . . ?
Cl6 C111 H94 109.3 . . ?
Cl7 C111 H94 109.3 . . ?
H93 C111 H94 107.9 . . ?
C12 C112 N2 125.8(3) . . ?
C12 C112 C19 126.7(3) . . ?
N2 C112 C19 107.4(3) . . ?
C12 C112 S4 115.4(3) . . ?
C19 C112 S4 115.0(3) . . ?
C65 S3 C62 88.6(3) . . ?
C65 S3 Ni2 114.6(2) . . ?
C62 S3 Ni2 113.7(2) . . ?
C87 N17 C84 104.4(6) . . ?
C87 N17 Ni2 129.5(6) . . ?
C84 N17 Ni2 125.6(6) . . ?
C43 N18 C40 107.0(6) . . ?
C43 N18 Ni1 128.4(6) . . ?
C40 N18 Ni1 123.4(5) . . ?
C40 S1 C43 90.87(17) . . ?
C40 S1 Ni1 117.34(12) . . ?
C43 S1 Ni1 116.78(13) . . ?
C21 N2 C112 106.8(3) . . ?
C21 N2 Ni1 127.0(3) . . ?
C112 N2 Ni1 126.0(3) . . ?
C112 S4 C21 86.1(3) . . ?
C112 S4 Ni1 114.3(3) . . ?
C21 S4 Ni1 113.9(2) . . ?
Cl13 C108 Cl1 112.8(7) . . ?
Cl13 C108 H95 109.0 . . ?
Cl1 C108 H95 109.0 . . ?
Cl13 C108 H96 109.0 . . ?
Cl1 C108 H96 109.0 . . ?
H95 C108 H96 107.8 . . ?
Cl12 C113 Cl8 111(3) . . ?
Cl12 C113 H97 109.3 . . ?
Cl8 C113 H97 109.3 . . ?
Cl12 C113 H98 109.3 . . ?
Cl8 C113 H98 109.3 . . ?
H97 C113 H98 108.0 . . ?

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
C43 C1 C2 C3 -48.7(5) . . . . ?
C8 C1 C2 C3 133.1(3) . . . . ?
C43 C1 C2 C7 130.3(3) . . . . ?
C8 C1 C2 C7 -47.8(5) . . . . ?
C7 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C4 179.0(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C5 C6 C7 C2 2.0(5) . . . . ?
C3 C2 C7 C6 -1.4(5) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
C43 C1 C8 N1 -14.5(5) . . . . ?
C2 C1 C8 N1 163.6(3) . . . . ?
C43 C1 C8 C9 169.7(3) . . . . ?
C2 C1 C8 C9 -12.3(5) . . . . ?
C1 C8 C9 C10 174.0(3) . . . . ?
N1 C8 C9 C10 -2.6(4) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C9 C10 C11 N1 1.4(4) . . . . ?
C9 C10 C11 C12 -173.9(3) . . . . ?
N1 C11 C12 C112 12.9(5) . . . . ?
C10 C11 C12 C112 -172.6(3) . . . . ?
N1 C11 C12 C13 -168.2(3) . . . . ?
C10 C11 C12 C13 6.3(5) . . . . ?
C112 C12 C13 C18 -128.4(4) . . . . ?
C11 C12 C13 C18 52.6(5) . . . . ?
C112 C12 C13 C14 50.7(5) . . . . ?
C11 C12 C13 C14 -128.2(4) . . . . ?
C18 C13 C14 C15 0.0(5) . . . . ?
C12 C13 C14 C15 -179.1(3) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 C17 -1.5(6) . . . . ?
C15 C16 C17 C18 1.6(6) . . . . ?
C14 C13 C18 C17 0.1(5) . . . . ?
C12 C13 C18 C17 179.3(3) . . . . ?
C16 C17 C18 C13 -0.9(6) . . . . ?
C112 C19 C20 C21 -1.5(4) . . . . ?
C19 C20 C21 C22 179.1(4) . . . . ?
C19 C20 C21 N2 -4.3(5) . . . . ?
C19 C20 C21 S4 19.9(5) . . . . ?
N2 C21 C22 C29 -4.9(6) . . . . ?
C20 C21 C22 C29 171.1(4) . . . . ?
S4 C21 C22 C29 -30.1(5) . . . . ?
N2 C21 C22 C23 175.8(4) . . . . ?
C20 C21 C22 C23 -8.2(6) . . . . ?
S4 C21 C22 C23 150.7(3) . . . . ?
C21 C22 C23 C28 122.2(4) . . . . ?
C29 C22 C23 C28 -57.1(5) . . . . ?
C21 C22 C23 C24 -59.4(5) . . . . ?
C29 C22 C23 C24 121.3(4) . . . . ?
C28 C23 C24 C25 2.1(5) . . . . ?
C22 C23 C24 C25 -176.3(3) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C27 -1.5(6) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C26 C27 C28 C23 0.4(6) . . . . ?
C24 C23 C28 C27 -2.2(5) . . . . ?
C22 C23 C28 C27 176.2(3) . . . . ?
C21 C22 C29 N3 -11.9(6) . . . . ?
C23 C22 C29 N3 167.4(3) . . . . ?
C21 C22 C29 C30 174.3(3) . . . . ?
C23 C22 C29 C30 -6.4(5) . . . . ?
N3 C29 C30 C31 -2.3(4) . . . . ?
C22 C29 C30 C31 172.4(3) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C31 C32 N3 1.3(4) . . . . ?
C30 C31 C32 C33 -173.8(3) . . . . ?
N3 C32 C33 C40 20.2(5) . . . . ?
C31 C32 C33 C40 -165.7(3) . . . . ?
N3 C32 C33 C34 -155.9(3) . . . . ?
C31 C32 C33 C34 18.2(5) . . . . ?
C40 C33 C34 C39 -127.4(4) . . . . ?
C32 C33 C34 C39 48.8(4) . . . . ?
C40 C33 C34 C35 50.4(5) . . . . ?
C32 C33 C34 C35 -133.5(3) . . . . ?
C39 C34 C35 C36 -0.1(5) . . . . ?
C33 C34 C35 C36 -177.8(3) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C36 C37 C38 C39 -0.1(6) . . . . ?
C37 C38 C39 C34 -0.1(6) . . . . ?
C35 C34 C39 C38 0.2(5) . . . . ?
C33 C34 C39 C38 178.0(3) . . . . ?
C32 C33 C40 C41 -170.6(4) . . . . ?
C34 C33 C40 C41 5.4(6) . . . . ?
C32 C33 C40 N18 -11.7(7) . . . . ?
C34 C33 C40 N18 164.3(6) . . . . ?
C32 C33 C40 S1 17.3(5) . . . . ?
C34 C33 C40 S1 -166.7(3) . . . . ?
C33 C40 C41 C42 175.7(4) . . . . ?
N18 C40 C41 C42 13.2(6) . . . . ?
S1 C40 C41 C42 -11.8(4) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C8 C1 C43 C42 164.8(4) . . . . ?
C2 C1 C43 C42 -13.3(6) . . . . ?
C8 C1 C43 N18 9.6(8) . . . . ?
C2 C1 C43 N18 -168.5(6) . . . . ?
C8 C1 C43 S1 -20.0(5) . . . . ?
C2 C1 C43 S1 161.9(3) . . . . ?
C41 C42 C43 C1 -172.6(4) . . . . ?
C41 C42 C43 N18 -13.9(6) . . . . ?
C41 C42 C43 S1 11.9(4) . . . . ?
C12 C11 N1 C8 172.2(3) . . . . ?
C10 C11 N1 C8 -2.8(3) . . . . ?
C12 C11 N1 Ni1 -19.3(5) . . . . ?
C10 C11 N1 Ni1 165.6(2) . . . . ?
C1 C8 N1 C11 -173.0(3) . . . . ?
C9 C8 N1 C11 3.3(3) . . . . ?
C1 C8 N1 Ni1 19.2(5) . . . . ?
C9 C8 N1 Ni1 -164.6(2) . . . . ?
C22 C29 N3 C32 -171.4(3) . . . . ?
C30 C29 N3 C32 3.0(4) . . . . ?
C22 C29 N3 Ni1 22.4(5) . . . . ?
C30 C29 N3 Ni1 -163.2(2) . . . . ?
C33 C32 N3 C29 172.0(3) . . . . ?
C31 C32 N3 C29 -2.6(4) . . . . ?
C33 C32 N3 Ni1 -22.5(5) . . . . ?
C31 C32 N3 Ni1 162.9(2) . . . . ?
C87 C44 C45 C46 53.6(5) . . . . ?
C51 C44 C45 C46 -126.7(4) . . . . ?
C87 C44 C45 C50 -127.5(4) . . . . ?
C51 C44 C45 C50 52.3(5) . . . . ?
C50 C45 C46 C47 -0.9(5) . . . . ?
C44 C45 C46 C47 178.0(3) . . . . ?
C45 C46 C47 C48 -1.0(6) . . . . ?
C46 C47 C48 C49 1.8(6) . . . . ?
C47 C48 C49 C50 -0.7(6) . . . . ?
C48 C49 C50 C45 -1.3(5) . . . . ?
C46 C45 C50 C49 2.0(5) . . . . ?
C44 C45 C50 C49 -176.9(3) . . . . ?
C87 C44 C51 N4 16.9(6) . . . . ?
C45 C44 C51 N4 -162.9(3) . . . . ?
C87 C44 C51 C52 -168.7(3) . . . . ?
C45 C44 C51 C52 11.6(5) . . . . ?
N4 C51 C52 C53 2.4(4) . . . . ?
C44 C51 C52 C53 -173.0(3) . . . . ?
C51 C52 C53 C54 -0.1(4) . . . . ?
C52 C53 C54 N4 -2.3(4) . . . . ?
C52 C53 C54 C55 174.4(3) . . . . ?
N4 C54 C55 C62 -11.9(5) . . . . ?
C53 C54 C55 C62 171.9(3) . . . . ?
N4 C54 C55 C56 166.2(3) . . . . ?
C53 C54 C55 C56 -10.0(5) . . . . ?
C62 C55 C56 C57 124.5(3) . . . . ?
C54 C55 C56 C57 -53.6(4) . . . . ?
C62 C55 C56 C61 -52.7(4) . . . . ?
C54 C55 C56 C61 129.2(3) . . . . ?
C61 C56 C57 C58 2.2(5) . . . . ?
C55 C56 C57 C58 -175.0(3) . . . . ?
C56 C57 C58 C59 -0.1(5) . . . . ?
C57 C58 C59 C60 -1.9(5) . . . . ?
C58 C59 C60 C61 1.9(5) . . . . ?
C59 C60 C61 C56 0.2(5) . . . . ?
C57 C56 C61 C60 -2.2(5) . . . . ?
C55 C56 C61 C60 175.0(3) . . . . ?
C54 C55 C62 N5 -1.7(6) . . . . ?
C56 C55 C62 N5 -179.8(4) . . . . ?
C54 C55 C62 C63 173.9(3) . . . . ?
C56 C55 C62 C63 -4.2(5) . . . . ?
C54 C55 C62 S3 -27.1(5) . . . . ?
C56 C55 C62 S3 154.8(3) . . . . ?
C55 C62 C63 C64 178.3(3) . . . . ?
N5 C62 C63 C64 -5.4(4) . . . . ?
S3 C62 C63 C64 18.5(4) . . . . ?
C62 C63 C64 C65 0.7(4) . . . . ?
C63 C64 C65 C66 179.8(4) . . . . ?
C63 C64 C65 N5 4.2(4) . . . . ?
C63 C64 C65 S3 -20.0(4) . . . . ?
N5 C65 C66 C73 2.7(6) . . . . ?
C64 C65 C66 C73 -172.2(3) . . . . ?
S3 C65 C66 C73 28.2(5) . . . . ?
N5 C65 C66 C67 -177.8(4) . . . . ?
C64 C65 C66 C67 7.3(6) . . . . ?
S3 C65 C66 C67 -152.3(3) . . . . ?
C73 C66 C67 C68 -122.3(4) . . . . ?
C65 C66 C67 C68 58.2(5) . . . . ?
C73 C66 C67 C72 55.0(5) . . . . ?
C65 C66 C67 C72 -124.5(4) . . . . ?
C72 C67 C68 C69 -1.1(5) . . . . ?
C66 C67 C68 C69 176.2(3) . . . . ?
C67 C68 C69 C70 -0.3(5) . . . . ?
C68 C69 C70 C71 1.1(5) . . . . ?
C69 C70 C71 C72 -0.6(6) . . . . ?
C70 C71 C72 C67 -0.8(6) . . . . ?
C68 C67 C72 C71 1.7(5) . . . . ?
C66 C67 C72 C71 -175.7(3) . . . . ?
C65 C66 C73 N6 12.3(6) . . . . ?
C67 C66 C73 N6 -167.2(3) . . . . ?
C65 C66 C73 C74 -173.0(3) . . . . ?
C67 C66 C73 C74 7.5(5) . . . . ?
C66 C73 C74 C75 -173.2(3) . . . . ?
N6 C73 C74 C75 2.3(4) . . . . ?
C73 C74 C75 C76 0.2(4) . . . . ?
C74 C75 C76 N6 -2.6(4) . . . . ?
C74 C75 C76 C77 174.0(3) . . . . ?
N6 C76 C77 C84 -19.1(5) . . . . ?
C75 C76 C77 C84 165.0(3) . . . . ?
N6 C76 C77 C78 159.1(3) . . . . ?
C75 C76 C77 C78 -16.9(5) . . . . ?
C84 C77 C78 C83 -52.7(5) . . . . ?
C76 C77 C78 C83 129.2(4) . . . . ?
C84 C77 C78 C79 128.4(4) . . . . ?
C76 C77 C78 C79 -49.8(4) . . . . ?
C83 C78 C79 C80 -1.2(5) . . . . ?
C77 C78 C79 C80 177.8(3) . . . . ?
C78 C79 C80 C81 0.4(5) . . . . ?
C79 C80 C81 C82 0.0(6) . . . . ?
C80 C81 C82 C83 0.5(6) . . . . ?
C79 C78 C83 C82 1.6(5) . . . . ?
C77 C78 C83 C82 -177.3(3) . . . . ?
C81 C82 C83 C78 -1.3(6) . . . . ?
C76 C77 C84 C85 171.0(4) . . . . ?
C78 C77 C84 C85 -7.1(6) . . . . ?
C76 C77 C84 N17 10.4(8) . . . . ?
C78 C77 C84 N17 -167.7(7) . . . . ?
C76 C77 C84 S2 -16.7(5) . . . . ?
C78 C77 C84 S2 165.2(3) . . . . ?
C77 C84 C85 C86 -174.9(4) . . . . ?
N17 C84 C85 C86 -11.6(7) . . . . ?
S2 C84 C85 C86 12.3(4) . . . . ?
C84 C85 C86 C87 0.4(5) . . . . ?
C51 C44 C87 C86 -167.4(4) . . . . ?
C45 C44 C87 C86 12.3(6) . . . . ?
C51 C44 C87 N17 -10.8(8) . . . . ?
C45 C44 C87 N17 168.9(7) . . . . ?
C51 C44 C87 S2 16.9(5) . . . . ?
C45 C44 C87 S2 -163.3(3) . . . . ?
C85 C86 C87 C44 171.1(4) . . . . ?
C85 C86 C87 N17 11.7(7) . . . . ?
C85 C86 C87 S2 -13.0(4) . . . . ?
C55 C54 N4 C51 -172.9(3) . . . . ?
C53 C54 N4 C51 3.7(3) . . . . ?
C55 C54 N4 Ni2 16.7(5) . . . . ?
C53 C54 N4 Ni2 -166.7(2) . . . . ?
C44 C51 N4 C54 171.2(3) . . . . ?
C52 C51 N4 C54 -3.7(3) . . . . ?
C44 C51 N4 Ni2 -18.8(5) . . . . ?
C52 C51 N4 Ni2 166.2(2) . . . . ?
C55 C62 N5 C65 -175.9(3) . . . . ?
C63 C62 N5 C65 7.8(5) . . . . ?
C55 C62 N5 Ni2 9.0(6) . . . . ?
C63 C62 N5 Ni2 -167.3(3) . . . . ?
C66 C65 N5 C62 176.9(4) . . . . ?
C64 C65 N5 C62 -7.4(5) . . . . ?
C66 C65 N5 Ni2 -7.9(6) . . . . ?
C64 C65 N5 Ni2 167.7(3) . . . . ?
C66 C73 N6 C76 171.5(3) . . . . ?
C74 C73 N6 C76 -3.7(4) . . . . ?
C66 C73 N6 Ni2 -20.4(5) . . . . ?
C74 C73 N6 Ni2 164.4(2) . . . . ?
C77 C76 N6 C73 -172.5(3) . . . . ?
C75 C76 N6 C73 3.9(4) . . . . ?
C77 C76 N6 Ni2 20.2(5) . . . . ?
C75 C76 N6 Ni2 -163.5(2) . . . . ?
C44 C87 S2 C84 -166.4(3) . . . . ?
C86 C87 S2 C84 17.1(3) . . . . ?
C44 C87 S2 Ni2 -44.6(4) . . . . ?
C86 C87 S2 Ni2 138.9(2) . . . . ?
C77 C84 S2 C87 169.2(3) . . . . ?
C85 C84 S2 C87 -16.7(3) . . . . ?
C77 C84 S2 Ni2 47.7(4) . . . . ?
C85 C84 S2 Ni2 -138.2(2) . . . . ?
C96 C88 C90 C92 -0.6(4) . . . . ?
C89 C88 C90 C92 179.7(4) . . . . ?
C96 C88 C90 C91 -178.4(4) . . . . ?
C89 C88 C90 C91 1.9(6) . . . . ?
C88 C90 C92 C94 -0.1(4) . . . . ?
C91 C90 C92 C94 177.8(4) . . . . ?
C88 C90 C92 C93 179.5(4) . . . . ?
C91 C90 C92 C93 -2.7(6) . . . . ?
C90 C92 C94 C96 0.7(4) . . . . ?
C93 C92 C94 C96 -178.9(4) . . . . ?
C90 C92 C94 C95 -178.2(3) . . . . ?
C93 C92 C94 C95 2.3(6) . . . . ?
C92 C94 C96 C88 -1.0(4) . . . . ?
C95 C94 C96 C88 177.8(4) . . . . ?
C92 C94 C96 C97 -179.2(4) . . . . ?
C95 C94 C96 C97 -0.4(6) . . . . ?
C90 C88 C96 C94 1.0(4) . . . . ?
C89 C88 C96 C94 -179.3(4) . . . . ?
C90 C88 C96 C97 179.2(4) . . . . ?
C89 C88 C96 C97 -1.1(6) . . . . ?
C106 C98 C100 C102 -0.4(4) . . . . ?
C99 C98 C100 C102 177.8(3) . . . . ?
C106 C98 C100 C101 176.6(3) . . . . ?
C99 C98 C100 C101 -5.2(6) . . . . ?
C98 C100 C102 C104 0.5(4) . . . . ?
C101 C100 C102 C104 -176.5(3) . . . . ?
C98 C100 C102 C103 -175.9(4) . . . . ?
C101 C100 C102 C103 7.1(6) . . . . ?
C100 C102 C104 C106 -0.3(4) . . . . ?
C103 C102 C104 C106 175.9(4) . . . . ?
C100 C102 C104 C105 179.9(4) . . . . ?
C103 C102 C104 C105 -3.9(7) . . . . ?
C100 C98 C106 C104 0.2(4) . . . . ?
C99 C98 C106 C104 -178.0(3) . . . . ?
C100 C98 C106 C107 178.5(3) . . . . ?
C99 C98 C106 C107 0.3(6) . . . . ?
C102 C104 C106 C98 0.0(4) . . . . ?
C105 C104 C106 C98 179.8(3) . . . . ?
C102 C104 C106 C107 -178.2(3) . . . . ?
C105 C104 C106 C107 1.6(6) . . . . ?
C11 C12 C112 N2 2.5(6) . . . . ?
C13 C12 C112 N2 -176.4(4) . . . . ?
C11 C12 C112 C19 -172.7(4) . . . . ?
C13 C12 C112 C19 8.4(6) . . . . ?
C11 C12 C112 S4 27.7(5) . . . . ?
C13 C12 C112 S4 -151.2(3) . . . . ?
C20 C19 C112 C12 -177.3(4) . . . . ?
C20 C19 C112 N2 6.8(5) . . . . ?
C20 C19 C112 S4 -17.6(5) . . . . ?
C66 C65 S3 C62 -171.6(3) . . . . ?
C64 C65 S3 C62 26.3(4) . . . . ?
C66 C65 S3 Ni2 -56.0(4) . . . . ?
C64 C65 S3 Ni2 141.8(3) . . . . ?
C55 C62 S3 C65 172.7(3) . . . . ?
C63 C62 S3 C65 -25.6(3) . . . . ?
C55 C62 S3 Ni2 56.3(4) . . . . ?
C63 C62 S3 Ni2 -142.0(3) . . . . ?
C44 C87 N17 C84 -179.7(5) . . . . ?
C86 C87 N17 C84 -17.8(9) . . . . ?
C44 C87 N17 Ni2 8.1(14) . . . . ?
C86 C87 N17 Ni2 170.0(9) . . . . ?
C77 C84 N17 C87 -176.7(5) . . . . ?
C85 C84 N17 C87 17.7(9) . . . . ?
C77 C84 N17 Ni2 -4.1(13) . . . . ?
C85 C84 N17 Ni2 -169.7(8) . . . . ?
C1 C43 N18 C40 -177.6(4) . . . . ?
C42 C43 N18 C40 21.4(8) . . . . ?
C1 C43 N18 Ni1 -9.8(11) . . . . ?
C42 C43 N18 Ni1 -170.7(7) . . . . ?
C33 C40 N18 C43 174.7(5) . . . . ?
C41 C40 N18 C43 -21.2(7) . . . . ?
C33 C40 N18 Ni1 6.1(11) . . . . ?
C41 C40 N18 Ni1 170.2(6) . . . . ?
C33 C40 S1 C43 -170.6(3) . . . . ?
C41 C40 S1 C43 15.7(3) . . . . ?
C33 C40 S1 Ni1 -49.6(3) . . . . ?
C41 C40 S1 Ni1 136.7(2) . . . . ?
C1 C43 S1 C40 168.1(3) . . . . ?
C42 C43 S1 C40 -15.8(3) . . . . ?
C1 C43 S1 Ni1 46.6(3) . . . . ?
C42 C43 S1 Ni1 -137.3(2) . . . . ?
C22 C21 N2 C112 -175.0(4) . . . . ?
C20 C21 N2 C112 8.4(5) . . . . ?
C22 C21 N2 Ni1 9.6(6) . . . . ?
C20 C21 N2 Ni1 -167.1(3) . . . . ?
C12 C112 N2 C21 174.7(4) . . . . ?
C19 C112 N2 C21 -9.3(5) . . . . ?
C12 C112 N2 Ni1 -9.8(6) . . . . ?
C19 C112 N2 Ni1 166.2(3) . . . . ?
C12 C112 S4 C21 -173.8(3) . . . . ?
C19 C112 S4 C21 24.2(4) . . . . ?
C12 C112 S4 Ni1 -59.3(4) . . . . ?
C19 C112 S4 Ni1 138.7(3) . . . . ?
C22 C21 S4 C112 173.4(3) . . . . ?
C20 C21 S4 C112 -25.0(4) . . . . ?
C22 C21 S4 Ni1 58.6(4) . . . . ?
C20 C21 S4 Ni1 -139.8(3) . . . . ?

_refine_diff_density_max         0.993
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.107


