#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:51:20 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718493.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718493
loop_
_publ_author_name
'Sooraj, M.'
'Jayakrishnan, R.'
'Manoj, E.'
_publ_section_title
;
 Self-assembled nickel(II)-centered metal-organic square grid complexes
 for CO₂ sensing.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6922
_journal_page_last               6934
_journal_paper_doi               10.1039/d5dt00464k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C100 H76 N24 Ni4 S4, 4(Cl) [+ solvent]'
_chemical_formula_sum            'C100 H76 Cl4 N24 Ni4 S4'
_chemical_formula_weight         2118.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-08 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.040(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.272(12)
_cell_length_b                   15.952(7)
_cell_length_c                   26.734(13)
_cell_measurement_reflns_used    6563
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      2.81
_cell_volume                     10736(9)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3575
_diffrn_reflns_av_unetI/netI     0.1984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90674
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        23.418
_diffrn_reflns_theta_max         23.418
_diffrn_reflns_theta_min         2.554
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.3985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.051
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         15485
_refine_ls_number_restraints     574
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2624
_refine_ls_R_factor_gt           0.1444
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1914P)²+152.0948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3672
_refine_ls_wR_factor_ref         0.4494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6529
_reflns_number_total             15485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00464k2.cif
_cod_data_source_block           SMC-43-R-SQ
_cod_depositor_comments
'Adding full bibliography for 7718492--7718493.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7718493
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.954
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.11807(10) 0.08040(12) 0.72958(9) 0.0479(7) Uani 1 1 d . U . . .
Ni2 Ni 0.25732(10) 0.04183(12) 0.62606(9) 0.0495(7) Uani 1 1 d . U . . .
Ni3 Ni 0.61658(10) 0.49123(12) 0.74191(9) 0.0472(7) Uani 1 1 d . U . . .
Ni4 Ni 0.74469(10) 0.51908(15) 0.62421(9) 0.0565(7) Uani 1 1 d . U . . .
C1 C 0.0367(9) 0.0794(14) 0.8059(8) 0.071(6) Uani 1 1 d . U . . .
H1 H 0.035065 0.020485 0.800859 0.085 Uiso 1 1 calc R U . . .
C2 C 0.0071(10) 0.1180(14) 0.8429(8) 0.080(7) Uani 1 1 d . U . . .
H2 H -0.014128 0.084323 0.862571 0.096 Uiso 1 1 calc R U . . .
C3 C 0.0089(10) 0.2005(14) 0.8501(8) 0.076(6) Uani 1 1 d . U . . .
H3 H -0.010187 0.226632 0.874949 0.091 Uiso 1 1 calc R U . . .
C4 C 0.0412(9) 0.2486(12) 0.8185(8) 0.070(6) Uani 1 1 d . U . . .
H4 H 0.042601 0.307893 0.821275 0.084 Uiso 1 1 calc R U . . .
C5 C 0.0682(7) 0.2104(10) 0.7862(7) 0.048(4) Uani 1 1 d . U . . .
C6 C 0.1067(7) 0.2521(10) 0.7522(7) 0.046(4) Uani 1 1 d . U . . .
C7 C 0.1168(8) 0.3439(10) 0.7579(7) 0.053(4) Uani 1 1 d . U . . .
C8 C 0.0746(10) 0.3986(11) 0.7500(8) 0.072(6) Uani 1 1 d . U . . .
H8 H 0.040099 0.379678 0.738189 0.086 Uiso 1 1 calc R U . . .
C9 C 0.0855(13) 0.4862(13) 0.7605(11) 0.105(9) Uani 1 1 d . U . . .
H9 H 0.057425 0.525891 0.757411 0.126 Uiso 1 1 calc R U . . .
C10 C 0.1328(13) 0.5102(14) 0.7739(11) 0.108(10) Uani 1 1 d . U . . .
H10 H 0.138612 0.568373 0.779758 0.130 Uiso 1 1 calc R U . . .
C11 C 0.1775(12) 0.4557(15) 0.7805(10) 0.100(8) Uani 1 1 d . U . . .
H11 H 0.212159 0.476375 0.790048 0.120 Uiso 1 1 calc R U . . .
C12 C 0.1677(9) 0.3683(13) 0.7722(9) 0.077(6) Uani 1 1 d . U . . .
H12 H 0.195720 0.328474 0.776553 0.093 Uiso 1 1 calc R U . . .
C13 C 0.1906(8) 0.1837(10) 0.6701(8) 0.057(5) Uani 1 1 d . U . . .
C14 C 0.2898(8) 0.1956(10) 0.5848(6) 0.050(4) Uani 1 1 d . U . . .
C15 C 0.2993(7) 0.2870(10) 0.5795(6) 0.050(4) Uani 1 1 d D U . . .
C16 C 0.2628(8) 0.3379(9) 0.5530(8) 0.069(6) Uani 1 1 d D U . . .
H16 H 0.231527 0.314080 0.536563 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2714(9) 0.4238(10) 0.5500(9) 0.087(7) Uani 1 1 d D U . . .
H17 H 0.245473 0.458746 0.532568 0.104 Uiso 1 1 calc R U . . .
C18 C 0.3177(8) 0.4578(12) 0.5725(8) 0.077(6) Uani 1 1 d D U . . .
H18 H 0.323376 0.516594 0.571157 0.093 Uiso 1 1 calc R U . . .
C19 C 0.3552(9) 0.4075(10) 0.5965(9) 0.085(7) Uani 1 1 d D U . . .
H19 H 0.387165 0.431574 0.611561 0.102 Uiso 1 1 calc R U . . .
C20 C 0.3475(8) 0.3214(10) 0.5993(8) 0.066(5) Uani 1 1 d D U . . .
H20 H 0.374752 0.286323 0.614587 0.080 Uiso 1 1 calc R U . . .
C21 C 0.3259(9) 0.1356(11) 0.5644(7) 0.060(5) Uani 1 1 d . U . . .
C22 C 0.3654(11) 0.1536(13) 0.5347(8) 0.082(7) Uani 1 1 d . U . . .
H22 H 0.370356 0.209548 0.523913 0.099 Uiso 1 1 calc R U . . .
C23 C 0.3987(12) 0.0903(15) 0.5201(10) 0.107(9) Uani 1 1 d . U . . .
H23 H 0.426415 0.102024 0.499367 0.128 Uiso 1 1 calc R U . . .
C24 C 0.3902(13) 0.0121(14) 0.5363(10) 0.110(10) Uani 1 1 d . U . . .
H24 H 0.412778 -0.031960 0.527290 0.132 Uiso 1 1 calc R U . . .
C25 C 0.3508(10) -0.0050(13) 0.5648(9) 0.083(7) Uani 1 1 d . U . . .
H25 H 0.347044 -0.060950 0.576068 0.100 Uiso 1 1 calc R U . . .
C26 C 0.0386(9) 0.1245(12) 0.6387(9) 0.080(6) Uani 1 1 d . U . . .
H26 H 0.052987 0.179588 0.640782 0.096 Uiso 1 1 calc R U . . .
C27 C -0.0015(10) 0.1104(13) 0.6039(10) 0.093(6) Uani 1 1 d . U . . .
H27 H -0.016043 0.154353 0.583020 0.111 Uiso 1 1 calc R U . . .
C28 C -0.0210(11) 0.0303(14) 0.5993(10) 0.098(6) Uani 1 1 d . U . . .
H28 H -0.049226 0.017563 0.574552 0.118 Uiso 1 1 calc R U . . .
C29 C 0.0007(9) -0.0321(12) 0.6310(8) 0.076(5) Uani 1 1 d . U . . .
H29 H -0.013921 -0.086984 0.629695 0.091 Uiso 1 1 calc R U . . .
C30 C 0.0428(8) -0.0139(11) 0.6635(8) 0.061(5) Uani 1 1 d . U . . .
C31 C 0.0724(7) -0.0748(10) 0.6978(7) 0.050(4) Uani 1 1 d . U . . .
C32 C 0.0646(7) -0.1666(10) 0.6900(7) 0.046(4) Uani 1 1 d . U . . .
C33 C 0.0664(9) -0.1998(11) 0.6427(7) 0.062(5) Uani 1 1 d . U . . .
H33 H 0.069602 -0.164318 0.614549 0.075 Uiso 1 1 calc R U . . .
C34 C 0.0634(9) -0.2862(12) 0.6369(9) 0.075(6) Uani 1 1 d . U . . .
H34 H 0.065590 -0.308911 0.604281 0.090 Uiso 1 1 calc R U . . .
C35 C 0.0577(9) -0.3383(11) 0.6743(9) 0.076(6) Uani 1 1 d . U . . .
H35 H 0.054690 -0.397028 0.669055 0.092 Uiso 1 1 calc R U . . .
C36 C 0.0562(9) -0.3025(11) 0.7227(9) 0.068(6) Uani 1 1 d . U . . .
H36 H 0.052219 -0.338675 0.750307 0.082 Uiso 1 1 calc R U . . .
C37 C 0.0604(8) -0.2174(10) 0.7314(8) 0.057(5) Uani 1 1 d . U . . .
H37 H 0.060382 -0.194735 0.764303 0.069 Uiso 1 1 calc R U . . .
C38 C 0.1731(7) -0.0582(10) 0.7933(6) 0.045(4) Uani 1 1 d . U . . .
C39 C 0.2748(6) -0.1293(10) 0.8832(7) 0.043(4) Uani 1 1 d . U . . .
C40 C 0.2816(8) -0.2189(10) 0.8708(8) 0.055(5) Uani 1 1 d . U . . .
C41 C 0.2949(8) -0.2412(12) 0.8253(9) 0.069(5) Uani 1 1 d . U . . .
H41 H 0.299197 -0.197299 0.801997 0.082 Uiso 1 1 calc R U . . .
C42 C 0.3030(11) -0.3221(15) 0.8089(11) 0.105(8) Uani 1 1 d . U . . .
H42 H 0.313114 -0.335744 0.776448 0.126 Uiso 1 1 calc R U . . .
C43 C 0.2944(13) -0.3829(14) 0.8468(12) 0.117(10) Uani 1 1 d . U . . .
H43 H 0.301212 -0.439982 0.839575 0.140 Uiso 1 1 calc R U . . .
C44 C 0.2762(12) -0.3635(13) 0.8953(11) 0.109(9) Uani 1 1 d . U . . .
H44 H 0.269593 -0.406743 0.918424 0.131 Uiso 1 1 calc R U . . .
C45 C 0.2685(11) -0.2782(13) 0.9072(9) 0.093(8) Uani 1 1 d . U . . .
H45 H 0.255255 -0.261571 0.937866 0.111 Uiso 1 1 calc R U . . .
C46 C 0.3112(8) -0.0876(11) 0.9216(7) 0.055(5) Uani 1 1 d . U . . .
C47 C 0.3529(8) -0.1246(12) 0.9490(8) 0.067(6) Uani 1 1 d . U . . .
H47 H 0.358904 -0.183075 0.945921 0.080 Uiso 1 1 calc R U . . .
C48 C 0.3859(11) -0.0778(15) 0.9808(10) 0.100(9) Uani 1 1 d . U . . .
H48 H 0.416002 -0.101634 0.999280 0.120 Uiso 1 1 calc R U . . .
C49 C 0.3732(11) 0.0079(15) 0.9852(9) 0.108(11) Uani 1 1 d . U . . .
H49 H 0.395388 0.042467 1.006964 0.130 Uiso 1 1 calc R U . . .
C50 C 0.3317(10) 0.0408(14) 0.9600(8) 0.084(7) Uani 1 1 d . U . . .
H50 H 0.324719 0.098784 0.964144 0.100 Uiso 1 1 calc R U . . .
C51 C 0.5420(8) 0.4925(12) 0.8259(7) 0.058(4) Uani 1 1 d . U . . .
H51 H 0.536766 0.550158 0.818042 0.070 Uiso 1 1 calc R U . . .
C52 C 0.5217(10) 0.4665(16) 0.8680(8) 0.086(7) Uani 1 1 d . U . . .
H52 H 0.503722 0.503595 0.888591 0.103 Uiso 1 1 calc R U . . .
C53 C 0.5285(12) 0.3808(16) 0.8800(8) 0.103(9) Uani 1 1 d . U . . .
H53 H 0.514335 0.356803 0.908452 0.123 Uiso 1 1 calc R U . . .
C54 C 0.5573(10) 0.3328(14) 0.8479(8) 0.082(7) Uani 1 1 d . U . . .
H54 H 0.564163 0.275522 0.855731 0.098 Uiso 1 1 calc R U . . .
C55 C 0.5758(7) 0.3659(10) 0.8056(7) 0.050(4) Uani 1 1 d . U . . .
C56 C 0.6075(7) 0.3186(10) 0.7706(6) 0.043(4) Uani 1 1 d . U . . .
C57 C 0.6199(8) 0.2316(11) 0.7787(7) 0.053(4) Uani 1 1 d . U . . .
C58 C 0.5808(9) 0.1701(11) 0.7782(8) 0.068(6) Uani 1 1 d . U . . .
H58 H 0.544547 0.185156 0.770877 0.082 Uiso 1 1 calc R U . . .
C59 C 0.5935(12) 0.0910(13) 0.7878(11) 0.106(10) Uani 1 1 d . U . . .
H59 H 0.565481 0.051457 0.788975 0.128 Uiso 1 1 calc R U . . .
C60 C 0.6420(13) 0.0641(14) 0.7958(11) 0.107(9) Uani 1 1 d . U . . .
H60 H 0.649200 0.006392 0.801933 0.129 Uiso 1 1 calc R U . . .
C61 C 0.6845(11) 0.1237(14) 0.7952(9) 0.093(7) Uani 1 1 d . U . . .
H61 H 0.720460 0.106092 0.800617 0.111 Uiso 1 1 calc R U . . .
C62 C 0.6720(9) 0.2079(12) 0.7866(8) 0.071(6) Uani 1 1 d . U . . .
H62 H 0.699412 0.248539 0.786133 0.085 Uiso 1 1 calc R U . . .
C63 C 0.6807(7) 0.3843(10) 0.6743(8) 0.054(4) Uani 1 1 d . U . . .
C64 C 0.7665(10) 0.3583(15) 0.5809(8) 0.073(5) Uani 1 1 d . U . . .
C65 C 0.8009(10) 0.4228(15) 0.5566(7) 0.075(5) Uani 1 1 d . U . . .
C66 C 0.8271(11) 0.5605(17) 0.5511(9) 0.091(7) Uani 1 1 d . U . . .
H66 H 0.823401 0.617114 0.561235 0.109 Uiso 1 1 calc R U . . .
C67 C 0.8637(13) 0.540(2) 0.5184(13) 0.123(10) Uani 1 1 d . U . . .
H67 H 0.884849 0.581857 0.504672 0.148 Uiso 1 1 calc R U . . .
C68 C 0.8687(13) 0.460(2) 0.5064(12) 0.122(10) Uani 1 1 d . U . . .
H68 H 0.895657 0.444650 0.485523 0.146 Uiso 1 1 calc R U . . .
C69 C 0.8352(12) 0.3960(18) 0.5234(8) 0.099(8) Uani 1 1 d . U . . .
H69 H 0.836597 0.339443 0.512514 0.118 Uiso 1 1 calc R U . . .
C70 C 0.7651(11) 0.2746(17) 0.5661(9) 0.115(7) Uani 1 1 d D U . . .
C72 C 0.7211(14) 0.1557(16) 0.5283(10) 0.146(8) Uani 1 1 d D U . . .
H72 H 0.690707 0.132028 0.510186 0.176 Uiso 1 1 calc R U . . .
C71 C 0.7205(12) 0.2420(16) 0.5388(9) 0.133(7) Uani 1 1 d D U . . .
H71 H 0.691060 0.276297 0.527703 0.160 Uiso 1 1 calc R U . . .
C73 C 0.7636(13) 0.103(2) 0.5430(11) 0.152(8) Uani 1 1 d D U . . .
H73 H 0.762043 0.044722 0.534991 0.183 Uiso 1 1 calc R U . . .
C74 C 0.8082(15) 0.1365(16) 0.5696(11) 0.146(8) Uani 1 1 d D U . . .
H74 H 0.837817 0.102308 0.580154 0.176 Uiso 1 1 calc R U . . .
C75 C 0.8083(13) 0.2219(16) 0.5804(10) 0.133(7) Uani 1 1 d D U . . .
H75 H 0.838941 0.245482 0.598242 0.159 Uiso 1 1 calc R U . . .
C76 C 0.6429(9) 0.5147(17) 0.5497(7) 0.080(6) Uani 1 1 d . U . . .
H76 H 0.648237 0.455936 0.547493 0.096 Uiso 1 1 calc R U . . .
C77 C 0.5973(9) 0.5475(19) 0.5267(9) 0.088(7) Uani 1 1 d . U . . .
H77 H 0.571866 0.512418 0.508660 0.105 Uiso 1 1 calc R U . . .
C78 C 0.5886(10) 0.634(2) 0.5301(10) 0.101(8) Uani 1 1 d . U . . .
H78 H 0.558301 0.659530 0.512939 0.121 Uiso 1 1 calc R U . . .
C79 C 0.6257(8) 0.6810(16) 0.5593(8) 0.074(6) Uani 1 1 d . U . . .
H79 H 0.619117 0.739118 0.563276 0.089 Uiso 1 1 calc R U . . .
C80 C 0.6712(9) 0.6481(14) 0.5827(8) 0.073(5) Uani 1 1 d . U . . .
C81 C 0.7106(8) 0.6928(12) 0.6157(9) 0.068(5) Uani 1 1 d . U . . .
C82 C 0.7055(8) 0.7753(14) 0.6270(11) 0.110(6) Uani 1 1 d D U . . .
C83 C 0.6984(8) 0.7993(14) 0.6770(12) 0.123(7) Uani 1 1 d D U . . .
H83 H 0.696793 0.755963 0.701222 0.147 Uiso 1 1 calc R U . . .
C84 C 0.6933(10) 0.8830(14) 0.6936(13) 0.145(8) Uani 1 1 d D U . . .
H84 H 0.688424 0.899833 0.727003 0.174 Uiso 1 1 calc R U . . .
C85 C 0.6969(12) 0.937(2) 0.6525(13) 0.157(8) Uani 1 1 d D U . . .
H85 H 0.695661 0.994767 0.661491 0.189 Uiso 1 1 calc R U . . .
C86 C 0.7017(12) 0.9248(14) 0.6015(14) 0.151(8) Uani 1 1 d D U . . .
H86 H 0.700843 0.967818 0.576896 0.181 Uiso 1 1 calc R U . . .
C87 C 0.7081(10) 0.8396(13) 0.5922(12) 0.138(7) Uani 1 1 d D U . . .
H87 H 0.714764 0.824073 0.559010 0.166 Uiso 1 1 calc R U . . .
C88 C 0.8233(7) 0.6253(10) 0.6964(8) 0.050(5) Uani 1 1 d . U . . .
C89 C 0.9281(7) 0.6501(10) 0.7856(8) 0.055(5) Uani 1 1 d . U . . .
C90 C 0.9588(7) 0.5923(11) 0.8190(7) 0.052(4) Uani 1 1 d . U . . .
C91 C 1.0030(9) 0.6098(14) 0.8498(9) 0.087(8) Uani 1 1 d . U . . .
H91 H 1.018736 0.663638 0.847682 0.105 Uiso 1 1 calc R U . . .
C92 C 1.0260(9) 0.5535(15) 0.8837(9) 0.075(6) Uani 1 1 d . U . . .
H92 H 1.055164 0.568924 0.906731 0.090 Uiso 1 1 calc R U . . .
C93 C 1.0054(8) 0.4749(15) 0.8832(8) 0.072(6) Uani 1 1 d . U . . .
H93 H 1.018782 0.434575 0.907254 0.086 Uiso 1 1 calc R U . . .
C94 C 0.9651(8) 0.4544(14) 0.8476(8) 0.072(6) Uani 1 1 d . U . . .
H94 H 0.952974 0.398067 0.845620 0.086 Uiso 1 1 calc R U . . .
C95 C 0.9349(8) 0.7419(12) 0.7898(10) 0.075(5) Uani 1 1 d . U . . .
C96 C 0.9355(8) 0.7908(11) 0.7456(11) 0.086(5) Uani 1 1 d . U . . .
H96 H 0.932958 0.764030 0.713772 0.104 Uiso 1 1 calc R U . . .
C97 C 0.9396(9) 0.8770(13) 0.7484(13) 0.102(6) Uani 1 1 d . U . . .
H97 H 0.941558 0.910421 0.719179 0.123 Uiso 1 1 calc R U . . .
C98 C 0.9409(10) 0.9141(16) 0.7981(14) 0.110(7) Uani 1 1 d . U . . .
H98 H 0.939331 0.973466 0.800709 0.132 Uiso 1 1 calc R U . . .
C99 C 0.9440(9) 0.8694(14) 0.8398(13) 0.103(6) Uani 1 1 d . U . . .
H99 H 0.948824 0.894983 0.872000 0.124 Uiso 1 1 calc R U . . .
C100 C 0.9400(8) 0.7808(13) 0.8342(11) 0.091(5) Uani 1 1 d . U . . .
H100 H 0.940866 0.747516 0.863667 0.109 Uiso 1 1 calc R U . . .
N1 N 0.0656(6) 0.1253(9) 0.7794(6) 0.054(3) Uani 1 1 d . U . . .
N2 N 0.1301(6) 0.2041(8) 0.7252(6) 0.046(3) Uani 1 1 d . U . . .
N3 N 0.1647(6) 0.2378(8) 0.6927(6) 0.052(4) Uani 1 1 d . U . . .
N4 N 0.2239(7) 0.2177(8) 0.6373(6) 0.057(4) Uani 1 1 d . U . . .
H4A H 0.224319 0.272122 0.631772 0.068 Uiso 1 1 calc R U . . .
N5 N 0.2546(6) 0.1677(8) 0.6147(5) 0.048(3) Uani 1 1 d . U . . .
N6 N 0.3165(7) 0.0520(9) 0.5782(5) 0.058(4) Uani 1 1 d . U . . .
N7 N 0.0605(6) 0.0664(8) 0.6712(5) 0.053(3) Uani 1 1 d . U . . .
N8 N 0.1071(6) -0.0401(8) 0.7312(5) 0.048(3) Uani 1 1 d . U . . .
N9 N 0.1409(6) -0.0967(8) 0.7581(5) 0.044(3) Uani 1 1 d . U . . .
N10 N 0.2043(6) -0.1121(8) 0.8212(6) 0.052(4) Uani 1 1 d . U . . .
H10A H 0.202146 -0.166258 0.815128 0.062 Uiso 1 1 calc R U . . .
N11 N 0.2387(6) -0.0827(8) 0.8582(6) 0.050(4) Uani 1 1 d . U . . .
N12 N 0.2987(7) -0.0041(9) 0.9287(6) 0.067(5) Uani 1 1 d . U . . .
N13 N 0.5679(6) 0.4499(8) 0.7944(6) 0.050(3) Uani 1 1 d . U . . .
N14 N 0.6276(6) 0.3692(8) 0.7374(6) 0.050(3) Uani 1 1 d . U . . .
N15 N 0.6564(6) 0.3303(9) 0.7040(5) 0.053(4) Uani 1 1 d . U . . .
H15 H 0.659047 0.275486 0.701694 0.064 Uiso 1 1 calc R U . . .
N16 N 0.7077(6) 0.3438(9) 0.6412(6) 0.058(4) Uani 1 1 d . U . . .
N17 N 0.7394(6) 0.3934(10) 0.6148(6) 0.056(3) Uani 1 1 d . U . . .
N18 N 0.7968(7) 0.5015(11) 0.5688(6) 0.065(3) Uani 1 1 d . U . . .
N19 N 0.6806(6) 0.5602(12) 0.5753(6) 0.070(4) Uani 1 1 d . U . . .
N20 N 0.7482(6) 0.6432(9) 0.6344(6) 0.057(3) Uani 1 1 d . U . . .
N21 N 0.7885(6) 0.6749(9) 0.6671(6) 0.056(4) Uani 1 1 d . U . . .
H21 H 0.792270 0.729693 0.669320 0.067 Uiso 1 1 calc R U . . .
N22 N 0.8584(6) 0.6650(8) 0.7246(7) 0.060(5) Uani 1 1 d . U . . .
N23 N 0.8912(5) 0.6165(8) 0.7545(5) 0.043(3) Uani 1 1 d . U . . .
N24 N 0.9421(6) 0.5108(8) 0.8153(5) 0.048(3) Uani 1 1 d . U . . .
S1 S 0.1784(2) 0.0482(3) 0.8024(2) 0.0627(15) Uani 1 1 d . U . . .
S2 S 0.1859(2) 0.0758(2) 0.6740(2) 0.0613(14) Uani 1 1 d . U . . .
S3 S 0.6838(2) 0.4902(3) 0.6850(2) 0.0602(13) Uani 1 1 d . U . . .
S4 S 0.8187(2) 0.5183(3) 0.6876(2) 0.0590(14) Uani 1 1 d . U . . .
Cl1 Cl 0.4604(5) -0.2633(5) 1.0067(3) 0.154(4) Uani 1 1 d . . . . .
Cl2 Cl 0.4051(5) -0.2050(6) 0.6105(4) 0.162(4) Uani 1 1 d . . . . .
Cl3 Cl 0.8349(5) 0.7772(6) 0.5327(5) 0.192(5) Uani 1 1 d . . . . .
Cl4 Cl 0.9551(6) 0.3054(8) 0.9516(5) 0.203(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N8 Ni1 N2 177.8(7) . . ?
N8 Ni1 N7 79.4(6) . . ?
N2 Ni1 N7 99.4(5) . . ?
N8 Ni1 N1 103.1(6) . . ?
N2 Ni1 N1 78.9(6) . . ?
N7 Ni1 N1 94.3(6) . . ?
N8 Ni1 S2 95.5(5) . . ?
N2 Ni1 S2 82.6(5) . . ?
N7 Ni1 S2 91.3(5) . . ?
N1 Ni1 S2 161.3(4) . . ?
N8 Ni1 S1 81.6(4) . . ?
N2 Ni1 S1 99.7(4) . . ?
N7 Ni1 S1 160.7(4) . . ?
N1 Ni1 S1 87.2(5) . . ?
S2 Ni1 S1 93.3(2) . . ?
N5 Ni2 N11 176.6(6) . 2_556 ?
N5 Ni2 N6 81.1(6) . . ?
N11 Ni2 N6 100.4(6) 2_556 . ?
N5 Ni2 N12 103.4(6) . 2_556 ?
N11 Ni2 N12 79.6(6) 2_556 2_556 ?
N6 Ni2 N12 94.4(7) . 2_556 ?
N5 Ni2 S2 80.7(5) . . ?
N11 Ni2 S2 97.9(5) 2_556 . ?
N6 Ni2 S2 161.6(4) . . ?
N12 Ni2 S2 87.6(6) 2_556 . ?
N5 Ni2 S1 95.1(4) . 2_556 ?
N11 Ni2 S1 81.9(4) 2_556 2_556 ?
N6 Ni2 S1 90.8(5) . 2_556 ?
N12 Ni2 S1 161.4(4) 2_556 2_556 ?
S2 Ni2 S1 93.1(2) . 2_556 ?
N14 Ni3 N23 177.3(6) . 2_656 ?
N14 Ni3 N13 79.7(6) . . ?
N23 Ni3 N13 102.7(6) 2_656 . ?
N14 Ni3 N24 101.6(6) . 2_656 ?
N23 Ni3 N24 79.5(5) 2_656 2_656 ?
N13 Ni3 N24 97.0(6) . 2_656 ?
N14 Ni3 S3 80.9(5) . . ?
N23 Ni3 S3 96.6(4) 2_656 . ?
N13 Ni3 S3 159.9(4) . . ?
N24 Ni3 S3 92.0(4) 2_656 . ?
N14 Ni3 S4 97.7(4) . 2_656 ?
N23 Ni3 S4 81.2(4) 2_656 2_656 ?
N13 Ni3 S4 86.0(4) . 2_656 ?
N24 Ni3 S4 160.7(4) 2_656 2_656 ?
S3 Ni3 S4 91.5(2) . 2_656 ?
N20 Ni4 N17 178.5(7) . . ?
N20 Ni4 N18 102.0(7) . . ?
N17 Ni4 N18 79.5(7) . . ?
N20 Ni4 N19 78.3(7) . . ?
N17 Ni4 N19 101.2(7) . . ?
N18 Ni4 N19 95.8(7) . . ?
N20 Ni4 S3 97.0(5) . . ?
N17 Ni4 S3 81.6(5) . . ?
N18 Ni4 S3 161.0(5) . . ?
N19 Ni4 S3 88.6(5) . . ?
N20 Ni4 S4 83.5(4) . . ?
N17 Ni4 S4 96.9(4) . . ?
N18 Ni4 S4 90.0(5) . . ?
N19 Ni4 S4 161.7(6) . . ?
S3 Ni4 S4 91.5(2) . . ?
N1 C1 C2 119.4(19) . . ?
N1 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 121(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 117(2) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C5 C4 C3 119.9(19) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 N1 122.0(19) . . ?
C4 C5 C6 125.9(17) . . ?
N1 C5 C6 112.1(15) . . ?
N2 C6 C7 125.5(18) . . ?
N2 C6 C5 115.8(15) . . ?
C7 C6 C5 118.4(16) . . ?
C12 C7 C8 124.0(18) . . ?
C12 C7 C6 117.2(17) . . ?
C8 C7 C6 118.8(18) . . ?
C7 C8 C9 117(2) . . ?
C7 C8 H8 121.7 . . ?
C9 C8 H8 121.7 . . ?
C10 C9 C8 120(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 124(2) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C10 C11 C12 117(2) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 H11 121.5 . . ?
C7 C12 C11 118(2) . . ?
C7 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
N3 C13 N4 113.9(15) . . ?
N3 C13 S2 127.3(16) . . ?
N4 C13 S2 118.7(14) . . ?
N5 C14 C21 118.7(15) . . ?
N5 C14 C15 120.6(16) . . ?
C21 C14 C15 119.8(17) . . ?
C16 C15 C20 119.1(16) . . ?
C16 C15 C14 121.3(15) . . ?
C20 C15 C14 119.5(15) . . ?
C15 C16 C17 120.7(18) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.5(19) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.3(19) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 119.3(18) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C22 C21 N6 120.1(18) . . ?
C22 C21 C14 126.4(17) . . ?
N6 C21 C14 113.4(18) . . ?
C21 C22 C23 120(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 118(2) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C25 C24 C23 121(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N6 C25 C24 124(2) . . ?
N6 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C27 C26 N7 125(2) . . ?
C27 C26 H26 117.5 . . ?
N7 C26 H26 117.5 . . ?
C26 C27 C28 118(2) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C27 C28 C29 119(2) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 119.2(19) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 N7 122.0(17) . . ?
C29 C30 C31 125.6(16) . . ?
N7 C30 C31 112.2(15) . . ?
N8 C31 C32 125.4(16) . . ?
N8 C31 C30 114.3(15) . . ?
C32 C31 C30 120.1(15) . . ?
C33 C32 C37 121.4(16) . . ?
C33 C32 C31 119.5(16) . . ?
C37 C32 C31 118.8(16) . . ?
C32 C33 C34 118.6(19) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C35 C34 C33 123(2) . . ?
C35 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
C34 C35 C36 116.9(18) . . ?
C34 C35 H35 121.6 . . ?
C36 C35 H35 121.6 . . ?
C37 C36 C35 123(2) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C32 116.8(19) . . ?
C36 C37 H37 121.6 . . ?
C32 C37 H37 121.6 . . ?
N9 C38 N10 112.7(14) . . ?
N9 C38 S1 126.1(12) . . ?
N10 C38 S1 121.2(13) . . ?
N11 C39 C46 117.6(15) . . ?
N11 C39 C40 121.4(16) . . ?
C46 C39 C40 120.9(15) . . ?
C41 C40 C45 122.6(19) . . ?
C41 C40 C39 120.2(18) . . ?
C45 C40 C39 117(2) . . ?
C40 C41 C42 126(2) . . ?
C40 C41 H41 116.9 . . ?
C42 C41 H41 116.9 . . ?
C41 C42 C43 112(3) . . ?
C41 C42 H42 124.1 . . ?
C43 C42 H42 124.1 . . ?
C42 C43 C44 125(2) . . ?
C42 C43 H43 117.6 . . ?
C44 C43 H43 117.6 . . ?
C45 C44 C43 118(2) . . ?
C45 C44 H44 121.1 . . ?
C43 C44 H44 121.1 . . ?
C40 C45 C44 116(2) . . ?
C40 C45 H45 121.8 . . ?
C44 C45 H45 121.8 . . ?
C47 C46 N12 121.1(17) . . ?
C47 C46 C39 125.8(17) . . ?
N12 C46 C39 113.1(15) . . ?
C48 C47 C46 120(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 117(2) . . ?
C47 C48 H48 121.6 . . ?
C49 C48 H48 121.6 . . ?
C50 C49 C48 122(2) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C49 C50 N12 122(2) . . ?
C49 C50 H50 118.8 . . ?
N12 C50 H50 118.8 . . ?
N13 C51 C52 129.1(19) . . ?
N13 C51 H51 115.4 . . ?
C52 C51 H51 115.4 . . ?
C51 C52 C53 116(2) . . ?
C51 C52 H52 121.9 . . ?
C53 C52 H52 121.9 . . ?
C54 C53 C52 117(2) . . ?
C54 C53 H53 121.6 . . ?
C52 C53 H53 121.6 . . ?
C55 C54 C53 122(2) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C54 C55 N13 120.0(19) . . ?
C54 C55 C56 124.4(17) . . ?
N13 C55 C56 115.5(16) . . ?
N14 C56 C57 126.5(17) . . ?
N14 C56 C55 111.7(14) . . ?
C57 C56 C55 121.2(16) . . ?
C62 C57 C58 118.7(18) . . ?
C62 C57 C56 119.0(17) . . ?
C58 C57 C56 122.3(19) . . ?
C59 C58 C57 121(2) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C60 C59 C58 124(3) . . ?
C60 C59 H59 118.1 . . ?
C58 C59 H59 118.1 . . ?
C59 C60 C61 118(2) . . ?
C59 C60 H60 120.8 . . ?
C61 C60 H60 120.8 . . ?
C62 C61 C60 119(2) . . ?
C62 C61 H61 120.6 . . ?
C60 C61 H61 120.6 . . ?
C57 C62 C61 120(2) . . ?
C57 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
N16 C63 N15 111.5(15) . . ?
N16 C63 S3 124.9(15) . . ?
N15 C63 S3 123.0(15) . . ?
N17 C64 C70 127(2) . . ?
N17 C64 C65 111(2) . . ?
C70 C64 C65 122(2) . . ?
N18 C65 C69 122(2) . . ?
N18 C65 C64 119(2) . . ?
C69 C65 C64 119(2) . . ?
N18 C66 C67 120(3) . . ?
N18 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C68 C67 C66 118(3) . . ?
C68 C67 H67 121.0 . . ?
C66 C67 H67 121.0 . . ?
C67 C68 C69 123(3) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
C65 C69 C68 114(3) . . ?
C65 C69 H69 122.8 . . ?
C68 C69 H69 122.8 . . ?
C71 C70 C64 121(3) . . ?
C71 C70 C75 120(3) . . ?
C64 C70 C75 120(2) . . ?
C73 C72 C71 124(3) . . ?
C73 C72 H72 118.0 . . ?
C71 C72 H72 118.0 . . ?
C70 C71 C72 117(3) . . ?
C70 C71 H71 121.6 . . ?
C72 C71 H71 121.6 . . ?
C74 C73 C72 119(4) . . ?
C74 C73 H73 120.7 . . ?
C72 C73 H73 120.7 . . ?
C73 C74 C75 118(3) . . ?
C73 C74 H74 120.8 . . ?
C75 C74 H74 120.8 . . ?
C74 C75 C70 123(3) . . ?
C74 C75 H75 118.7 . . ?
C70 C75 H75 118.6 . . ?
N19 C76 C77 124(3) . . ?
N19 C76 H76 118.0 . . ?
C77 C76 H76 118.0 . . ?
C76 C77 C78 119(2) . . ?
C76 C77 H77 120.7 . . ?
C78 C77 H77 120.7 . . ?
C79 C78 C77 118(2) . . ?
C79 C78 H78 121.1 . . ?
C77 C78 H78 121.1 . . ?
C80 C79 C78 123(3) . . ?
C80 C79 H79 118.3 . . ?
C78 C79 H79 118.3 . . ?
C79 C80 N19 117(2) . . ?
C79 C80 C81 126(2) . . ?
N19 C80 C81 116.6(17) . . ?
N20 C81 C82 126(2) . . ?
N20 C81 C80 111.8(19) . . ?
C82 C81 C80 122.3(19) . . ?
C81 C82 C87 124(3) . . ?
C81 C82 C83 119(2) . . ?
C87 C82 C83 117(3) . . ?
C84 C83 C82 125(3) . . ?
C84 C83 H83 117.6 . . ?
C82 C83 H83 117.6 . . ?
C85 C84 C83 109(3) . . ?
C85 C84 H84 125.6 . . ?
C83 C84 H84 125.6 . . ?
C86 C85 C84 134(3) . . ?
C86 C85 H85 113.0 . . ?
C84 C85 H85 113.0 . . ?
C87 C86 C85 110(3) . . ?
C87 C86 H86 125.2 . . ?
C85 C86 H86 125.2 . . ?
C82 C87 C86 126(3) . . ?
C82 C87 H87 117.0 . . ?
C86 C87 H87 117.0 . . ?
N22 C88 N21 115.2(15) . . ?
N22 C88 S4 127.2(13) . . ?
N21 C88 S4 117.4(13) . . ?
N23 C89 C90 116.2(15) . . ?
N23 C89 C95 121.8(17) . . ?
C90 C89 C95 121.7(17) . . ?
C91 C90 N24 118.2(18) . . ?
C91 C90 C89 127.3(18) . . ?
N24 C90 C89 114.3(15) . . ?
C90 C91 C92 123(2) . . ?
C90 C91 H91 118.5 . . ?
C92 C91 H91 118.5 . . ?
C93 C92 C91 117(2) . . ?
C93 C92 H92 121.3 . . ?
C91 C92 H92 121.3 . . ?
C92 C93 C94 119(2) . . ?
C92 C93 H93 120.4 . . ?
C94 C93 H93 120.4 . . ?
N24 C94 C93 123(2) . . ?
N24 C94 H94 118.6 . . ?
C93 C94 H94 118.6 . . ?
C100 C95 C96 118(2) . . ?
C100 C95 C89 122(2) . . ?
C96 C95 C89 119(2) . . ?
C97 C96 C95 121(3) . . ?
C97 C96 H96 119.6 . . ?
C95 C96 H96 119.6 . . ?
C96 C97 C98 117(3) . . ?
C96 C97 H97 121.6 . . ?
C98 C97 H97 121.6 . . ?
C99 C98 C97 123(2) . . ?
C99 C98 H98 118.4 . . ?
C97 C98 H98 118.4 . . ?
C98 C99 C100 117(3) . . ?
C98 C99 H99 121.7 . . ?
C100 C99 H99 121.7 . . ?
C95 C100 C99 124(3) . . ?
C95 C100 H100 118.0 . . ?
C99 C100 H100 118.0 . . ?
C1 N1 C5 120.8(18) . . ?
C1 N1 Ni1 125.3(14) . . ?
C5 N1 Ni1 113.5(13) . . ?
C6 N2 N3 118.9(14) . . ?
C6 N2 Ni1 119.6(13) . . ?
N3 N2 Ni1 121.5(10) . . ?
C13 N3 N2 114.5(14) . . ?
N5 N4 C13 118.4(14) . . ?
N5 N4 H4A 120.8 . . ?
C13 N4 H4A 120.8 . . ?
N4 N5 C14 122.3(14) . . ?
N4 N5 Ni2 123.5(12) . . ?
C14 N5 Ni2 114.0(12) . . ?
C25 N6 C21 116.6(18) . . ?
C25 N6 Ni2 130.0(14) . . ?
C21 N6 Ni2 112.7(13) . . ?
C26 N7 C30 115.7(16) . . ?
C26 N7 Ni1 129.5(12) . . ?
C30 N7 Ni1 114.7(11) . . ?
C31 N8 N9 114.7(13) . . ?
C31 N8 Ni1 119.2(11) . . ?
N9 N8 Ni1 124.7(10) . . ?
C38 N9 N8 111.8(12) . . ?
N11 N10 C38 119.6(13) . . ?
N11 N10 H10A 120.2 . . ?
C38 N10 H10A 120.2 . . ?
C39 N11 N10 123.6(14) . . ?
C39 N11 Ni2 115.3(11) . 2_556 ?
N10 N11 Ni2 120.7(10) . 2_556 ?
C50 N12 C46 117.6(17) . . ?
C50 N12 Ni2 127.0(13) . 2_556 ?
C46 N12 Ni2 113.1(12) . 2_556 ?
C51 N13 C55 115.9(17) . . ?
C51 N13 Ni3 129.7(13) . . ?
C55 N13 Ni3 112.0(12) . . ?
C56 N14 N15 114.9(14) . . ?
C56 N14 Ni3 119.5(12) . . ?
N15 N14 Ni3 125.5(11) . . ?
N14 N15 C63 113.2(14) . . ?
N14 N15 H15 123.4 . . ?
C63 N15 H15 123.4 . . ?
C63 N16 N17 114.9(15) . . ?
C64 N17 N16 118.4(17) . . ?
C64 N17 Ni4 118.5(15) . . ?
N16 N17 Ni4 123.0(12) . . ?
C65 N18 C66 122(2) . . ?
C65 N18 Ni4 112.1(15) . . ?
C66 N18 Ni4 125.3(18) . . ?
C76 N19 C80 118.7(19) . . ?
C76 N19 Ni4 128.8(17) . . ?
C80 N19 Ni4 110.3(13) . . ?
C81 N20 N21 119.6(16) . . ?
C81 N20 Ni4 121.9(14) . . ?
N21 N20 Ni4 118.1(10) . . ?
C88 N21 N20 123.3(14) . . ?
C88 N21 H21 118.3 . . ?
N20 N21 H21 118.3 . . ?
C88 N22 N23 115.1(14) . . ?
C89 N23 N22 120.6(14) . . ?
C89 N23 Ni3 116.3(11) . 2_656 ?
N22 N23 Ni3 122.9(10) . 2_656 ?
C94 N24 C90 118.4(16) . . ?
C94 N24 Ni3 128.2(13) . 2_656 ?
C90 N24 Ni3 113.4(11) . 2_656 ?
C38 S1 Ni2 96.4(6) . 2_556 ?
C38 S1 Ni1 93.4(6) . . ?
Ni2 S1 Ni1 169.9(2) 2_556 . ?
C13 S2 Ni1 93.8(7) . . ?
C13 S2 Ni2 97.7(7) . . ?
Ni1 S2 Ni2 167.5(2) . . ?
C63 S3 Ni3 95.1(7) . . ?
C63 S3 Ni4 95.6(7) . . ?
Ni3 S3 Ni4 167.7(2) . . ?
C88 S4 Ni4 97.5(6) . . ?
C88 S4 Ni3 92.2(6) . 2_656 ?
Ni4 S4 Ni3 167.6(2) . 2_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N8 1.944(13) . ?
Ni1 N2 2.002(12) . ?
Ni1 N7 2.049(15) . ?
Ni1 N1 2.087(16) . ?
Ni1 S2 2.365(6) . ?
Ni1 S1 2.421(5) . ?
Ni2 N5 2.031(13) . ?
Ni2 N11 2.031(14) 2_556 ?
Ni2 N6 2.057(16) . ?
Ni2 N12 2.079(14) 2_556 ?
Ni2 S2 2.368(6) . ?
Ni2 S1 2.399(6) 2_556 ?
Ni3 N14 1.971(13) . ?
Ni3 N23 2.011(12) 2_656 ?
Ni3 N13 2.055(16) . ?
Ni3 N24 2.057(14) 2_656 ?
Ni3 S3 2.377(6) . ?
Ni3 S4 2.423(5) 2_656 ?
Ni4 N20 2.000(15) . ?
Ni4 N17 2.023(16) . ?
Ni4 N18 2.086(18) . ?
Ni4 N19 2.096(16) . ?
Ni4 S3 2.380(6) . ?
Ni4 S4 2.411(6) . ?
C1 N1 1.29(2) . ?
C1 C2 1.43(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.33(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.45(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.30(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.37(2) . ?
C5 C6 1.54(3) . ?
C6 N2 1.24(2) . ?
C6 C7 1.49(2) . ?
C7 C12 1.37(3) . ?
C7 C8 1.38(3) . ?
C8 C9 1.45(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.28(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.42(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.43(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N3 1.27(2) . ?
C13 N4 1.38(2) . ?
C13 S2 1.729(16) . ?
C14 N5 1.32(2) . ?
C14 C21 1.46(3) . ?
C14 C15 1.49(2) . ?
C15 C16 1.378(16) . ?
C15 C20 1.397(16) . ?
C16 C17 1.390(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.360(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(16) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.36(3) . ?
C21 N6 1.41(2) . ?
C22 C23 1.39(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.34(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.33(3) . ?
C24 H24 0.9500 . ?
C25 N6 1.33(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.33(3) . ?
C26 N7 1.36(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.37(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.39(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.35(3) . ?
C29 H29 0.9500 . ?
C30 N7 1.37(2) . ?
C30 C31 1.49(2) . ?
C31 N8 1.32(2) . ?
C31 C32 1.49(2) . ?
C32 C33 1.38(2) . ?
C32 C37 1.38(2) . ?
C33 C34 1.39(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.32(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.42(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.38(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 N9 1.34(2) . ?
C38 N10 1.35(2) . ?
C38 S1 1.718(16) . ?
C39 N11 1.31(2) . ?
C39 C46 1.47(2) . ?
C39 C40 1.48(2) . ?
C40 C41 1.34(3) . ?
C40 C45 1.42(3) . ?
C41 C42 1.38(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.43(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.45(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.42(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.36(2) . ?
C46 N12 1.39(2) . ?
C47 C48 1.36(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.41(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.30(3) . ?
C49 H49 0.9500 . ?
C50 N12 1.34(2) . ?
C50 H50 0.9500 . ?
C51 N13 1.30(2) . ?
C51 C52 1.34(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.41(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.40(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.37(3) . ?
C54 H54 0.9500 . ?
C55 N13 1.38(2) . ?
C55 C56 1.49(2) . ?
C56 N14 1.33(2) . ?
C56 C57 1.44(2) . ?
C57 C62 1.37(3) . ?
C57 C58 1.39(3) . ?
C58 C59 1.32(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.30(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.43(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.40(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 N16 1.33(2) . ?
C63 N15 1.35(2) . ?
C63 S3 1.714(16) . ?
C64 N17 1.31(3) . ?
C64 C70 1.39(3) . ?
C64 C65 1.53(3) . ?
C65 N18 1.30(3) . ?
C65 C69 1.36(3) . ?
C66 N18 1.33(3) . ?
C66 C67 1.37(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.32(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.43(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.388(18) . ?
C70 C75 1.406(19) . ?
C72 C73 1.397(19) . ?
C72 C71 1.404(18) . ?
C72 H72 0.9500 . ?
C71 H71 0.9500 . ?
C73 C74 1.387(19) . ?
C73 H73 0.9500 . ?
C74 C75 1.392(18) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 N19 1.34(3) . ?
C76 C77 1.36(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.40(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.39(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.36(3) . ?
C79 H79 0.9500 . ?
C80 N19 1.44(3) . ?
C80 C81 1.46(3) . ?
C81 N20 1.30(2) . ?
C81 C82 1.36(3) . ?
C82 C87 1.389(18) . ?
C82 C83 1.419(19) . ?
C83 C84 1.417(18) . ?
C83 H83 0.9500 . ?
C84 C85 1.407(19) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(19) . ?
C85 H85 0.9500 . ?
C86 C87 1.393(18) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 N22 1.28(2) . ?
C88 N21 1.38(2) . ?
C88 S4 1.725(17) . ?
C89 N23 1.31(2) . ?
C89 C90 1.46(2) . ?
C89 C95 1.48(2) . ?
C90 C91 1.36(3) . ?
C90 N24 1.37(2) . ?
C91 C92 1.37(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.36(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.37(3) . ?
C93 H93 0.9500 . ?
C94 N24 1.34(2) . ?
C94 H94 0.9500 . ?
C95 C100 1.33(3) . ?
C95 C96 1.42(3) . ?
C96 C97 1.38(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.45(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.32(4) . ?
C98 H98 0.9500 . ?
C99 C100 1.42(3) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
N2 N3 1.39(2) . ?
N4 N5 1.30(2) . ?
N4 H4A 0.8800 . ?
N8 N9 1.397(18) . ?
N10 N11 1.344(19) . ?
N10 H10A 0.8800 . ?
N14 N15 1.35(2) . ?
N15 H15 0.8800 . ?
N16 N17 1.37(2) . ?
N20 N21 1.380(19) . ?
N21 H21 0.8800 . ?
N22 N23 1.343(18) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C25 H25 Cl2 0.95 2.84 3.64(2) 143.3 . yes
C27 H27 Cl1 0.95 2.71 3.63(2) 164.8 4 yes
C50 H50 Cl3 0.95 2.69 3.49(2) 141.8 4_566 yes
C66 H66 Cl3 0.95 2.69 3.50(3) 143.8 . yes
C93 H93 Cl4 0.95 2.93 3.56(3) 125.1 . yes
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
N1 C1 C2 C3 0(4) . . . . ?
C1 C2 C3 C4 1(4) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C3 C4 C5 N1 3(3) . . . . ?
C3 C4 C5 C6 -176.2(18) . . . . ?
C4 C5 C6 N2 177.6(19) . . . . ?
N1 C5 C6 N2 -1(2) . . . . ?
C4 C5 C6 C7 3(3) . . . . ?
N1 C5 C6 C7 -175.7(15) . . . . ?
N2 C6 C7 C12 -55(3) . . . . ?
C5 C6 C7 C12 118(2) . . . . ?
N2 C6 C7 C8 126(2) . . . . ?
C5 C6 C7 C8 -60(2) . . . . ?
C12 C7 C8 C9 -4(3) . . . . ?
C6 C7 C8 C9 174.4(19) . . . . ?
C7 C8 C9 C10 4(4) . . . . ?
C8 C9 C10 C11 -1(5) . . . . ?
C9 C10 C11 C12 -1(4) . . . . ?
C8 C7 C12 C11 1(4) . . . . ?
C6 C7 C12 C11 -177(2) . . . . ?
C10 C11 C12 C7 1(4) . . . . ?
N5 C14 C15 C16 -73(2) . . . . ?
C21 C14 C15 C16 118(2) . . . . ?
N5 C14 C15 C20 110(2) . . . . ?
C21 C14 C15 C20 -58(2) . . . . ?
C20 C15 C16 C17 -6(3) . . . . ?
C14 C15 C16 C17 178(2) . . . . ?
C15 C16 C17 C18 2(4) . . . . ?
C16 C17 C18 C19 1(4) . . . . ?
C17 C18 C19 C20 -1(4) . . . . ?
C18 C19 C20 C15 -3(4) . . . . ?
C16 C15 C20 C19 7(3) . . . . ?
C14 C15 C20 C19 -177(2) . . . . ?
N5 C14 C21 C22 -177(2) . . . . ?
C15 C14 C21 C22 -9(3) . . . . ?
N5 C14 C21 N6 3(3) . . . . ?
C15 C14 C21 N6 171.5(15) . . . . ?
N6 C21 C22 C23 -3(4) . . . . ?
C14 C21 C22 C23 177(2) . . . . ?
C21 C22 C23 C24 0(4) . . . . ?
C22 C23 C24 C25 1(5) . . . . ?
C23 C24 C25 N6 2(5) . . . . ?
N7 C26 C27 C28 -3(4) . . . . ?
C26 C27 C28 C29 1(4) . . . . ?
C27 C28 C29 C30 -4(4) . . . . ?
C28 C29 C30 N7 9(4) . . . . ?
C28 C29 C30 C31 -176(2) . . . . ?
C29 C30 C31 N8 -171(2) . . . . ?
N7 C30 C31 N8 4(3) . . . . ?
C29 C30 C31 C32 14(3) . . . . ?
N7 C30 C31 C32 -170.7(18) . . . . ?
N8 C31 C32 C33 -127(2) . . . . ?
C30 C31 C32 C33 48(3) . . . . ?
N8 C31 C32 C37 47(3) . . . . ?
C30 C31 C32 C37 -138(2) . . . . ?
C37 C32 C33 C34 1(3) . . . . ?
C31 C32 C33 C34 174.7(19) . . . . ?
C32 C33 C34 C35 2(4) . . . . ?
C33 C34 C35 C36 -2(4) . . . . ?
C34 C35 C36 C37 0(4) . . . . ?
C35 C36 C37 C32 2(3) . . . . ?
C33 C32 C37 C36 -2(3) . . . . ?
C31 C32 C37 C36 -176.4(18) . . . . ?
N11 C39 C40 C41 61(3) . . . . ?
C46 C39 C40 C41 -114(2) . . . . ?
N11 C39 C40 C45 -113(2) . . . . ?
C46 C39 C40 C45 72(3) . . . . ?
C45 C40 C41 C42 -7(4) . . . . ?
C39 C40 C41 C42 179(2) . . . . ?
C40 C41 C42 C43 1(4) . . . . ?
C41 C42 C43 C44 4(4) . . . . ?
C42 C43 C44 C45 -3(5) . . . . ?
C41 C40 C45 C44 7(4) . . . . ?
C39 C40 C45 C44 -179(2) . . . . ?
C43 C44 C45 C40 -2(4) . . . . ?
N11 C39 C46 C47 -176(2) . . . . ?
C40 C39 C46 C47 -1(3) . . . . ?
N11 C39 C46 N12 5(3) . . . . ?
C40 C39 C46 N12 -179.3(18) . . . . ?
N12 C46 C47 C48 -6(4) . . . . ?
C39 C46 C47 C48 175(2) . . . . ?
C46 C47 C48 C49 3(4) . . . . ?
C47 C48 C49 C50 0(5) . . . . ?
C48 C49 C50 N12 0(5) . . . . ?
N13 C51 C52 C53 -1(4) . . . . ?
C51 C52 C53 C54 2(4) . . . . ?
C52 C53 C54 C55 -3(4) . . . . ?
C53 C54 C55 N13 2(4) . . . . ?
C53 C54 C55 C56 179(2) . . . . ?
C54 C55 C56 N14 -170(2) . . . . ?
N13 C55 C56 N14 7(2) . . . . ?
C54 C55 C56 C57 2(3) . . . . ?
N13 C55 C56 C57 178.2(16) . . . . ?
N14 C56 C57 C62 52(3) . . . . ?
C55 C56 C57 C62 -118(2) . . . . ?
N14 C56 C57 C58 -128(2) . . . . ?
C55 C56 C57 C58 62(3) . . . . ?
C62 C57 C58 C59 4(3) . . . . ?
C56 C57 C58 C59 -177(2) . . . . ?
C57 C58 C59 C60 -3(5) . . . . ?
C58 C59 C60 C61 1(5) . . . . ?
C59 C60 C61 C62 1(4) . . . . ?
C58 C57 C62 C61 -2(3) . . . . ?
C56 C57 C62 C61 179(2) . . . . ?
C60 C61 C62 C57 0(4) . . . . ?
N17 C64 C65 N18 -5(3) . . . . ?
C70 C64 C65 N18 174(2) . . . . ?
N17 C64 C65 C69 175(2) . . . . ?
C70 C64 C65 C69 -7(4) . . . . ?
N18 C66 C67 C68 -2(5) . . . . ?
C66 C67 C68 C69 4(6) . . . . ?
N18 C65 C69 C68 5(4) . . . . ?
C64 C65 C69 C68 -175(2) . . . . ?
C67 C68 C69 C65 -6(5) . . . . ?
N17 C64 C70 C71 70(3) . . . . ?
C65 C64 C70 C71 -108(2) . . . . ?
N17 C64 C70 C75 -108(3) . . . . ?
C65 C64 C70 C75 74(3) . . . . ?
C64 C70 C71 C72 -176(2) . . . . ?
C75 C70 C71 C72 1.8(19) . . . . ?
C73 C72 C71 C70 -1(2) . . . . ?
C71 C72 C73 C74 0(4) . . . . ?
C72 C73 C74 C75 0(4) . . . . ?
C73 C74 C75 C70 1(4) . . . . ?
C71 C70 C75 C74 -2(3) . . . . ?
C64 C70 C75 C74 176(2) . . . . ?
N19 C76 C77 C78 -1(4) . . . . ?
C76 C77 C78 C79 -4(4) . . . . ?
C77 C78 C79 C80 3(4) . . . . ?
C78 C79 C80 N19 1(3) . . . . ?
C78 C79 C80 C81 -177(2) . . . . ?
C79 C80 C81 N20 176(2) . . . . ?
N19 C80 C81 N20 -2(3) . . . . ?
C79 C80 C81 C82 0(4) . . . . ?
N19 C80 C81 C82 -178(2) . . . . ?
N20 C81 C82 C87 117(3) . . . . ?
C80 C81 C82 C87 -67(3) . . . . ?
N20 C81 C82 C83 -62(3) . . . . ?
C80 C81 C82 C83 114(2) . . . . ?
C81 C82 C83 C84 179(2) . . . . ?
C87 C82 C83 C84 0.4(18) . . . . ?
C82 C83 C84 C85 -0.2(19) . . . . ?
C83 C84 C85 C86 3(4) . . . . ?
C84 C85 C86 C87 -5(5) . . . . ?
C81 C82 C87 C86 178(3) . . . . ?
C83 C82 C87 C86 -3(3) . . . . ?
C85 C86 C87 C82 5(4) . . . . ?
N23 C89 C90 C91 171(2) . . . . ?
C95 C89 C90 C91 -14(3) . . . . ?
N23 C89 C90 N24 -4(3) . . . . ?
C95 C89 C90 N24 170.3(18) . . . . ?
N24 C90 C91 C92 -12(4) . . . . ?
C89 C90 C91 C92 173(2) . . . . ?
C90 C91 C92 C93 5(4) . . . . ?
C91 C92 C93 C94 3(4) . . . . ?
C92 C93 C94 N24 -5(4) . . . . ?
N23 C89 C95 C100 132(2) . . . . ?
C90 C89 C95 C100 -42(3) . . . . ?
N23 C89 C95 C96 -47(3) . . . . ?
C90 C89 C95 C96 139(2) . . . . ?
C100 C95 C96 C97 -2(3) . . . . ?
C89 C95 C96 C97 177.4(19) . . . . ?
C95 C96 C97 C98 -3(3) . . . . ?
C96 C97 C98 C99 8(4) . . . . ?
C97 C98 C99 C100 -7(4) . . . . ?
C96 C95 C100 C99 2(3) . . . . ?
C89 C95 C100 C99 -176.9(19) . . . . ?
C98 C99 C100 C95 2(4) . . . . ?
C2 C1 N1 C5 0(3) . . . . ?
C2 C1 N1 Ni1 172.7(16) . . . . ?
C4 C5 N1 C1 -1(3) . . . . ?
C6 C5 N1 C1 177.6(17) . . . . ?
C4 C5 N1 Ni1 -175.1(16) . . . . ?
C6 C5 N1 Ni1 4.0(18) . . . . ?
C7 C6 N2 N3 -8(3) . . . . ?
C5 C6 N2 N3 178.7(14) . . . . ?
C7 C6 N2 Ni1 171.7(14) . . . . ?
C5 C6 N2 Ni1 -2(2) . . . . ?
N4 C13 N3 N2 178.7(15) . . . . ?
S2 C13 N3 N2 2(3) . . . . ?
C6 N2 N3 C13 173.6(18) . . . . ?
Ni1 N2 N3 C13 -6(2) . . . . ?
N3 C13 N4 N5 175.6(17) . . . . ?
S2 C13 N4 N5 -7(2) . . . . ?
C13 N4 N5 C14 -176.2(17) . . . . ?
C13 N4 N5 Ni2 -1(2) . . . . ?
C21 C14 N5 N4 174.8(16) . . . . ?
C15 C14 N5 N4 6(3) . . . . ?
C21 C14 N5 Ni2 -1(2) . . . . ?
C15 C14 N5 Ni2 -169.5(12) . . . . ?
C24 C25 N6 C21 -5(4) . . . . ?
C24 C25 N6 Ni2 -174(2) . . . . ?
C22 C21 N6 C25 6(3) . . . . ?
C14 C21 N6 C25 -174.1(18) . . . . ?
C22 C21 N6 Ni2 177.0(17) . . . . ?
C14 C21 N6 Ni2 -3(2) . . . . ?
C27 C26 N7 C30 7(4) . . . . ?
C27 C26 N7 Ni1 -175(2) . . . . ?
C29 C30 N7 C26 -10(3) . . . . ?
C31 C30 N7 C26 174.7(19) . . . . ?
C29 C30 N7 Ni1 171.5(19) . . . . ?
C31 C30 N7 Ni1 -4(2) . . . . ?
C32 C31 N8 N9 5(3) . . . . ?
C30 C31 N8 N9 -170.3(16) . . . . ?
C32 C31 N8 Ni1 171.7(15) . . . . ?
C30 C31 N8 Ni1 -3(2) . . . . ?
N10 C38 N9 N8 177.3(15) . . . . ?
S1 C38 N9 N8 -6(2) . . . . ?
C31 N8 N9 C38 -176.4(17) . . . . ?
Ni1 N8 N9 C38 17(2) . . . . ?
N9 C38 N10 N11 -179.8(16) . . . . ?
S1 C38 N10 N11 3(2) . . . . ?
C46 C39 N11 N10 177.7(17) . . . . ?
C40 C39 N11 N10 2(3) . . . . ?
C46 C39 N11 Ni2 4(2) . . . 2_556 ?
C40 C39 N11 Ni2 -171.5(14) . . . 2_556 ?
C38 N10 N11 C39 -171.7(18) . . . . ?
C38 N10 N11 Ni2 2(2) . . . 2_556 ?
C49 C50 N12 C46 -3(4) . . . . ?
C49 C50 N12 Ni2 -164(2) . . . 2_556 ?
C47 C46 N12 C50 6(3) . . . . ?
C39 C46 N12 C50 -175.2(19) . . . . ?
C47 C46 N12 Ni2 169.7(17) . . . 2_556 ?
C39 C46 N12 Ni2 -11(2) . . . 2_556 ?
C52 C51 N13 C55 0(3) . . . . ?
C52 C51 N13 Ni3 -161.0(19) . . . . ?
C54 C55 N13 C51 -1(3) . . . . ?
C56 C55 N13 C51 -177.4(16) . . . . ?
C54 C55 N13 Ni3 163.6(17) . . . . ?
C56 C55 N13 Ni3 -13.1(19) . . . . ?
C57 C56 N14 N15 10(3) . . . . ?
C55 C56 N14 N15 -179.2(14) . . . . ?
C57 C56 N14 Ni3 -167.4(14) . . . . ?
C55 C56 N14 Ni3 3(2) . . . . ?
C56 N14 N15 C63 -173.5(15) . . . . ?
Ni3 N14 N15 C63 4(2) . . . . ?
N16 C63 N15 N14 -178.7(15) . . . . ?
S3 C63 N15 N14 10(2) . . . . ?
N15 C63 N16 N17 -171.0(15) . . . . ?
S3 C63 N16 N17 0(3) . . . . ?
C70 C64 N17 N16 3(3) . . . . ?
C65 C64 N17 N16 -178.2(16) . . . . ?
C70 C64 N17 Ni4 -175(2) . . . . ?
C65 C64 N17 Ni4 4(2) . . . . ?
C63 N16 N17 C64 -178.8(18) . . . . ?
C63 N16 N17 Ni4 -1(2) . . . . ?
C69 C65 N18 C66 -3(4) . . . . ?
C64 C65 N18 C66 177(2) . . . . ?
C69 C65 N18 Ni4 -175.9(19) . . . . ?
C64 C65 N18 Ni4 3(3) . . . . ?
C67 C66 N18 C65 1(4) . . . . ?
C67 C66 N18 Ni4 173(2) . . . . ?
C77 C76 N19 C80 5(3) . . . . ?
C77 C76 N19 Ni4 166.6(17) . . . . ?
C79 C80 N19 C76 -5(3) . . . . ?
C81 C80 N19 C76 173.0(19) . . . . ?
C79 C80 N19 Ni4 -169.9(16) . . . . ?
C81 C80 N19 Ni4 8(2) . . . . ?
C82 C81 N20 N21 -3(3) . . . . ?
C80 C81 N20 N21 -179.2(17) . . . . ?
C82 C81 N20 Ni4 169.2(19) . . . . ?
C80 C81 N20 Ni4 -7(3) . . . . ?
N22 C88 N21 N20 179.9(18) . . . . ?
S4 C88 N21 N20 5(3) . . . . ?
C81 N20 N21 C88 166.1(19) . . . . ?
Ni4 N20 N21 C88 -6(2) . . . . ?
N21 C88 N22 N23 177.9(16) . . . . ?
S4 C88 N22 N23 -8(3) . . . . ?
C90 C89 N23 N22 175.4(17) . . . . ?
C95 C89 N23 N22 1(3) . . . . ?
C90 C89 N23 Ni3 0(2) . . . 2_656 ?
C95 C89 N23 Ni3 -174.6(16) . . . 2_656 ?
C88 N22 N23 C89 -178.8(19) . . . . ?
C88 N22 N23 Ni3 -4(2) . . . 2_656 ?
C93 C94 N24 C90 -2(3) . . . . ?
C93 C94 N24 Ni3 177.6(16) . . . 2_656 ?
C91 C90 N24 C94 10(3) . . . . ?
C89 C90 N24 C94 -174.5(18) . . . . ?
C91 C90 N24 Ni3 -169.4(17) . . . 2_656 ?
C89 C90 N24 Ni3 6(2) . . . 2_656 ?
N9 C38 S1 Ni2 178.3(16) . . . 2_556 ?
N10 C38 S1 Ni2 -4.9(16) . . . 2_556 ?
N9 C38 S1 Ni1 -4.5(17) . . . . ?
N10 C38 S1 Ni1 172.4(15) . . . . ?
N3 C13 S2 Ni1 2(2) . . . . ?
N4 C13 S2 Ni1 -175.0(15) . . . . ?
N3 C13 S2 Ni2 -173.4(19) . . . . ?
N4 C13 S2 Ni2 10.0(17) . . . . ?
N16 C63 S3 Ni3 174.8(17) . . . . ?
N15 C63 S3 Ni3 -15.3(17) . . . . ?
N16 C63 S3 Ni4 0.8(18) . . . . ?
N15 C63 S3 Ni4 170.6(16) . . . . ?
N22 C88 S4 Ni4 -175.6(19) . . . . ?
N21 C88 S4 Ni4 -1.7(16) . . . . ?
N22 C88 S4 Ni3 12(2) . . . 2_656 ?
N21 C88 S4 Ni3 -173.8(15) . . . 2_656 ?
