#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:12:46 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/88/7718818.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_7718818
loop_
_publ_author_name
'Riediger, Thomas'
'Böhm, Maximilian'
'Kapiza, Michael'
'Stammler, Anja'
'Oldengott, Jan'
'Glaser, Thorsten'
_publ_section_title
;
 Modelling the binding of cytotoxic dinuclear nickel complexes to two
 neighboring phosphate esters of DNA using dicarboxylate ligands.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9984
_journal_page_last               9991
_journal_paper_doi               10.1039/d5dt00941c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C44 H45 N6 Ni2 O6, C24 H20 B, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H71 B N8 Ni2 O6'
_chemical_formula_weight         1272.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-10-07
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_update_record
;
2025-04-19 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.012(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6047(11)
_cell_length_b                   24.1873(15)
_cell_length_c                   14.9384(9)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.640
_cell_measurement_theta_min      2.243
_cell_volume                     6187.3(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Diamond 4 (Crystal Impact, 2022)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            231626
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.193
_diffrn_reflns_theta_min         1.457
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0643 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.9308.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2672
_exptl_crystal_preparation
'Crystal selected from oil dispersion and mounted via cryoloop.'
_exptl_crystal_recrystallization_method
'A solution of the complex in MeCN/H2O was filtered. Single-crystals wereobtained by slow vapour diffusion of Et2O into this solution.'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         18191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²+2.9885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14261
_reflns_number_total             18191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00941c2.cif
_cod_data_source_block           g2831
_cod_depositor_comments
'Adding full bibliography for 7718818--7718819.cif.'
_cod_database_code               7718818
_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_max   0.980
_shelx_estimated_absorpt_t_min   0.790
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C22(H22A,H22B), C31(H31A,H31B), C32(H32A,
 H32B), C42(H42A,H42B), C62(H62A,H62B), C63(H63A,H63B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H1), C4(H4), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C24(H24),
 C25(H25), C26(H26), C34(H34), C35(H35), C36(H36), C44(H44), C45(H45), C46(H46),
  C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C114(H114), C115(H115),
 C116(H116), C117(H117), C118(H118), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C48(H48A,H48B,
 H48C), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.39149(2) 0.68484(2) 0.73912(2) 0.01313(4) Uani 1 1 d . . . . .
Ni2 Ni 0.09960(2) 0.69168(2) 0.75405(2) 0.01278(4) Uani 1 1 d . . . . .
O1 O 0.30836(5) 0.64908(4) 0.77960(7) 0.01707(18) Uani 1 1 d . . . . .
O3 O 0.16975(6) 0.65354(4) 0.69289(7) 0.01690(18) Uani 1 1 d . . . . .
H3 H 0.2383(13) 0.6589(11) 0.7365(16) 0.065(8) Uiso 1 1 d . . . . .
O61 O 0.31169(5) 0.74786(4) 0.68215(7) 0.01689(18) Uani 1 1 d . . . . .
O62 O 0.39238(6) 0.75096(4) 0.83539(7) 0.01995(19) Uani 1 1 d . . . . .
O63 O 0.18763(5) 0.74959(4) 0.80728(7) 0.01651(18) Uani 1 1 d . . . . .
O64 O 0.09665(6) 0.76016(4) 0.66092(7) 0.01873(19) Uani 1 1 d . . . . .
N1 N 0.47430(6) 0.62951(5) 0.82750(8) 0.0163(2) Uani 1 1 d . . . . .
N2 N 0.49283(6) 0.71977(5) 0.73526(8) 0.0172(2) Uani 1 1 d . . . . .
N3 N 0.37769(6) 0.62451(4) 0.63428(8) 0.0133(2) Uani 1 1 d . . . . .
N4 N 0.00716(6) 0.64165(5) 0.66945(8) 0.0152(2) Uani 1 1 d . . . . .
N5 N 0.00763(6) 0.72937(5) 0.77765(8) 0.0153(2) Uani 1 1 d . . . . .
N6 N 0.11886(6) 0.62915(4) 0.85618(8) 0.0133(2) Uani 1 1 d . . . . .
C1 C 0.30644(8) 0.59359(5) 0.78350(10) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.37348(8) 0.56382(6) 0.83450(10) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.36857(9) 0.50545(6) 0.83335(10) 0.0223(3) Uani 1 1 d . . . . .
H1 H 0.414409 0.484562 0.867482 0.027 Uiso 1 1 calc R U . . .
C4 C 0.29954(9) 0.47798(6) 0.78437(10) 0.0228(3) Uani 1 1 d . . . . .
H4 H 0.298649 0.438716 0.785036 0.027 Uiso 1 1 calc R U . . .
C5 C 0.22957(9) 0.50759(6) 0.73283(10) 0.0200(3) Uani 1 1 d . . . . .
C6 C 0.23376(8) 0.56618(5) 0.73344(9) 0.0170(2) Uani 1 1 d . . . . .
C7 C 0.16455(8) 0.59791(5) 0.68651(10) 0.0170(2) Uani 1 1 d . . . . .
C8 C 0.09309(8) 0.57250(6) 0.63905(10) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.09015(9) 0.51406(6) 0.63741(10) 0.0213(3) Uani 1 1 d . . . . .
H9 H 0.041381 0.496207 0.604536 0.026 Uiso 1 1 calc R U . . .
C10 C 0.15571(9) 0.48244(6) 0.68191(10) 0.0225(3) Uani 1 1 d . . . . .
H10 H 0.151706 0.443272 0.678673 0.027 Uiso 1 1 calc R U . . .
C11 C 0.44660(8) 0.59571(6) 0.89115(10) 0.0208(3) Uani 1 1 d . . . . .
H11A H 0.436505 0.620382 0.937831 0.025 Uiso 1 1 calc R U . . .
H11B H 0.488262 0.569478 0.928975 0.025 Uiso 1 1 calc R U . . .
C12 C 0.53869(8) 0.66683(6) 0.88517(10) 0.0211(3) Uani 1 1 d . . . . .
H12A H 0.586320 0.644957 0.920874 0.025 Uiso 1 1 calc R U . . .
H12B H 0.524301 0.687125 0.933299 0.025 Uiso 1 1 calc R U . . .
C13 C 0.55451(8) 0.70725(6) 0.81826(10) 0.0196(3) Uani 1 1 d . . . . .
C14 C 0.62783(8) 0.72935(6) 0.84007(11) 0.0260(3) Uani 1 1 d . . . . .
H14 H 0.669984 0.720496 0.899379 0.031 Uiso 1 1 calc R U . . .
C15 C 0.63845(9) 0.76469(7) 0.77353(13) 0.0306(4) Uani 1 1 d . . . . .
H15 H 0.688367 0.780283 0.786348 0.037 Uiso 1 1 calc R U . . .
C16 C 0.57592(9) 0.77714(6) 0.68827(12) 0.0270(3) Uani 1 1 d . . . . .
H16 H 0.582647 0.801378 0.642100 0.032 Uiso 1 1 calc R U . . .
C17 C 0.50277(8) 0.75398(6) 0.67014(10) 0.0204(3) Uani 1 1 d . . . . .
C18 C 0.43403(9) 0.76441(7) 0.57717(11) 0.0266(3) Uani 1 1 d . . . . .
H18A H 0.427915 0.733456 0.532443 0.040 Uiso 1 1 calc R U . . .
H18B H 0.442375 0.798637 0.547469 0.040 Uiso 1 1 calc R U . . .
H18C H 0.386772 0.767953 0.590722 0.040 Uiso 1 1 calc R U . . .
C22 C 0.49789(8) 0.59357(6) 0.76334(9) 0.0166(2) Uani 1 1 d . . . . .
H22A H 0.515366 0.557391 0.795483 0.020 Uiso 1 1 calc R U . . .
H22B H 0.542536 0.610724 0.753418 0.020 Uiso 1 1 calc R U . . .
C23 C 0.43218(7) 0.58457(5) 0.66615(9) 0.0136(2) Uani 1 1 d . . . . .
C24 C 0.43110(7) 0.53789(5) 0.61150(10) 0.0162(2) Uani 1 1 d . . . . .
H24 H 0.469394 0.509778 0.636846 0.019 Uiso 1 1 calc R U . . .
C25 C 0.37281(8) 0.53326(5) 0.51901(10) 0.0177(2) Uani 1 1 d . . . . .
H25 H 0.371474 0.502414 0.479019 0.021 Uiso 1 1 calc R U . . .
C26 C 0.31663(8) 0.57428(5) 0.48593(9) 0.0169(2) Uani 1 1 d . . . . .
H26 H 0.276325 0.571772 0.422797 0.020 Uiso 1 1 calc R U . . .
C27 C 0.31937(7) 0.61919(5) 0.54538(9) 0.0147(2) Uani 1 1 d . . . . .
C28 C 0.25662(8) 0.66230(6) 0.51363(10) 0.0198(3) Uani 1 1 d . . . . .
H28A H 0.279070 0.697882 0.506585 0.030 Uiso 1 1 calc R U . . .
H28B H 0.233799 0.665681 0.562423 0.030 Uiso 1 1 calc R U . . .
H28C H 0.215935 0.651558 0.451089 0.030 Uiso 1 1 calc R U . . .
C31 C 0.02241(8) 0.60874(6) 0.59415(9) 0.0189(3) Uani 1 1 d . . . . .
H31A H 0.030446 0.634182 0.546968 0.023 Uiso 1 1 calc R U . . .
H31B H -0.023670 0.585453 0.558325 0.023 Uiso 1 1 calc R U . . .
C32 C -0.05677(8) 0.68187(6) 0.62381(9) 0.0187(3) Uani 1 1 d . . . . .
H32A H -0.107164 0.662049 0.594308 0.022 Uiso 1 1 calc R U . . .
H32B H -0.047800 0.702241 0.571620 0.022 Uiso 1 1 calc R U . . .
C33 C -0.05996(7) 0.72206(5) 0.69951(9) 0.0161(2) Uani 1 1 d . . . . .
C34 C -0.12812(8) 0.74913(6) 0.68960(10) 0.0198(3) Uani 1 1 d . . . . .
H34 H -0.174546 0.744036 0.633172 0.024 Uiso 1 1 calc R U . . .
C35 C -0.12720(8) 0.78385(6) 0.76381(11) 0.0221(3) Uani 1 1 d . . . . .
H35 H -0.173226 0.802829 0.759201 0.026 Uiso 1 1 calc R U . . .
C36 C -0.05869(8) 0.79053(6) 0.84444(10) 0.0208(3) Uani 1 1 d . . . . .
H36 H -0.057341 0.814064 0.895990 0.025 Uiso 1 1 calc R U . . .
C37 C 0.00859(8) 0.76271(6) 0.85021(10) 0.0174(2) Uani 1 1 d . . . . .
C38 C 0.08308(8) 0.76627(7) 0.93841(10) 0.0244(3) Uani 1 1 d . . . . .
H38A H 0.085957 0.735362 0.982100 0.037 Uiso 1 1 calc R U . . .
H38B H 0.084610 0.801270 0.972150 0.037 Uiso 1 1 calc R U . . .
H38C H 0.127504 0.764503 0.918771 0.037 Uiso 1 1 calc R U . . .
C42 C -0.01016(7) 0.60442(5) 0.73740(9) 0.0158(2) Uani 1 1 d . . . . .
H42A H -0.033498 0.569764 0.703056 0.019 Uiso 1 1 calc R U . . .
H42B H -0.048984 0.622344 0.758098 0.019 Uiso 1 1 calc R U . . .
C43 C 0.06177(7) 0.59070(5) 0.82603(9) 0.0135(2) Uani 1 1 d . . . . .
C44 C 0.06585(8) 0.54184(5) 0.87623(10) 0.0168(2) Uani 1 1 d . . . . .
H44 H 0.026158 0.514611 0.851442 0.020 Uiso 1 1 calc R U . . .
C45 C 0.12905(8) 0.53355(5) 0.96337(10) 0.0187(3) Uani 1 1 d . . . . .
H45 H 0.132439 0.501082 1.000593 0.022 Uiso 1 1 calc R U . . .
C46 C 0.18710(8) 0.57322(6) 0.99535(10) 0.0178(3) Uani 1 1 d . . . . .
H46 H 0.230425 0.568336 1.055370 0.021 Uiso 1 1 calc R U . . .
C47 C 0.18207(7) 0.62023(5) 0.93970(9) 0.0148(2) Uani 1 1 d . . . . .
C48 C 0.24692(8) 0.66183(6) 0.97066(10) 0.0188(3) Uani 1 1 d . . . . .
H48A H 0.228439 0.696532 0.988087 0.028 Uiso 1 1 calc R U . . .
H48B H 0.263696 0.668489 0.917041 0.028 Uiso 1 1 calc R U . . .
H48C H 0.291027 0.647681 1.027094 0.028 Uiso 1 1 calc R U . . .
C61 C 0.33503(8) 0.77070(5) 0.76538(10) 0.0166(2) Uani 1 1 d . . . . .
C62 C 0.29291(8) 0.82161(6) 0.77820(11) 0.0214(3) Uani 1 1 d . . . . .
H62A H 0.318852 0.854883 0.766208 0.026 Uiso 1 1 calc R U . . .
H62B H 0.297106 0.823231 0.846288 0.026 Uiso 1 1 calc R U . . .
C63 C 0.20663(8) 0.82256(6) 0.70986(11) 0.0213(3) Uani 1 1 d . . . . .
H63A H 0.183169 0.857751 0.718979 0.026 Uiso 1 1 calc R U . . .
H63B H 0.202488 0.821356 0.641771 0.026 Uiso 1 1 calc R U . . .
C64 C 0.16079(8) 0.77493(5) 0.72657(10) 0.0162(2) Uani 1 1 d . . . . .
C101 C 0.29687(7) 0.47218(5) 0.19632(9) 0.0137(2) Uani 1 1 d . . . . .
C102 C 0.30563(8) 0.45563(6) 0.11113(9) 0.0167(2) Uani 1 1 d . . . . .
H102 H 0.280677 0.422563 0.080017 0.020 Uiso 1 1 calc R U . . .
C103 C 0.34925(8) 0.48543(6) 0.06991(10) 0.0203(3) Uani 1 1 d . . . . .
H103 H 0.352096 0.473105 0.010995 0.024 Uiso 1 1 calc R U . . .
C104 C 0.38842(8) 0.53296(6) 0.11479(11) 0.0217(3) Uani 1 1 d . . . . .
H104 H 0.418502 0.553311 0.087369 0.026 Uiso 1 1 calc R U . . .
C105 C 0.38296(8) 0.55041(6) 0.20085(11) 0.0203(3) Uani 1 1 d . . . . .
H105 H 0.410418 0.582430 0.233352 0.024 Uiso 1 1 calc R U . . .
C106 C 0.33712(8) 0.52084(5) 0.23933(10) 0.0169(2) Uani 1 1 d . . . . .
H106 H 0.332941 0.534133 0.296940 0.020 Uiso 1 1 calc R U . . .
C107 C 0.20097(7) 0.47508(5) 0.29441(9) 0.0149(2) Uani 1 1 d . . . . .
C108 C 0.16045(8) 0.52288(5) 0.24747(10) 0.0176(2) Uani 1 1 d . . . . .
H108 H 0.163590 0.533884 0.188059 0.021 Uiso 1 1 calc R U . . .
C109 C 0.11583(8) 0.55480(6) 0.28457(11) 0.0223(3) Uani 1 1 d . . . . .
H109 H 0.087827 0.585952 0.249270 0.027 Uiso 1 1 calc R U . . .
C110 C 0.11239(8) 0.54093(6) 0.37338(12) 0.0253(3) Uani 1 1 d . . . . .
H110 H 0.083029 0.562835 0.399754 0.030 Uiso 1 1 calc R U . . .
C111 C 0.15249(8) 0.49470(6) 0.42253(10) 0.0229(3) Uani 1 1 d . . . . .
H111 H 0.151110 0.484893 0.483413 0.027 Uiso 1 1 calc R U . . .
C112 C 0.19493(8) 0.46249(6) 0.38287(10) 0.0180(3) Uani 1 1 d . . . . .
H112 H 0.220946 0.430536 0.417391 0.022 Uiso 1 1 calc R U . . .
C113 C 0.18260(7) 0.39640(5) 0.16048(9) 0.0144(2) Uani 1 1 d . . . . .
C114 C 0.10542(8) 0.41299(6) 0.10635(9) 0.0169(2) Uani 1 1 d . . . . .
H114 H 0.088987 0.448208 0.119288 0.020 Uiso 1 1 calc R U . . .
C115 C 0.05155(8) 0.38002(6) 0.03418(10) 0.0202(3) Uani 1 1 d . . . . .
H115 H -0.000133 0.393088 -0.000266 0.024 Uiso 1 1 calc R U . . .
C116 C 0.07302(9) 0.32840(6) 0.01252(10) 0.0221(3) Uani 1 1 d . . . . .
H116 H 0.036520 0.305717 -0.035989 0.026 Uiso 1 1 calc R U . . .
C117 C 0.14921(9) 0.31072(6) 0.06351(10) 0.0225(3) Uani 1 1 d . . . . .
H117 H 0.165396 0.275665 0.049502 0.027 Uiso 1 1 calc R U . . .
C118 C 0.20207(8) 0.34414(6) 0.13516(10) 0.0196(3) Uani 1 1 d . . . . .
H118 H 0.253841 0.330960 0.168573 0.024 Uiso 1 1 calc R U . . .
C119 C 0.31003(8) 0.39489(5) 0.33039(9) 0.0148(2) Uani 1 1 d . . . . .
C120 C 0.28561(8) 0.34567(6) 0.36018(10) 0.0198(3) Uani 1 1 d . . . . .
H120 H 0.231976 0.335831 0.330866 0.024 Uiso 1 1 calc R U . . .
C121 C 0.33633(9) 0.31077(6) 0.43050(10) 0.0229(3) Uani 1 1 d . . . . .
H121 H 0.317021 0.277759 0.447499 0.027 Uiso 1 1 calc R U . . .
C122 C 0.41525(9) 0.32387(6) 0.47622(10) 0.0219(3) Uani 1 1 d . . . . .
H122 H 0.450252 0.300046 0.524024 0.026 Uiso 1 1 calc R U . . .
C123 C 0.44154(8) 0.37262(6) 0.45023(10) 0.0203(3) Uani 1 1 d . . . . .
H123 H 0.494998 0.382699 0.481044 0.024 Uiso 1 1 calc R U . . .
C124 C 0.38947(8) 0.40695(5) 0.37874(9) 0.0168(2) Uani 1 1 d . . . . .
H124 H 0.409013 0.440013 0.362264 0.020 Uiso 1 1 calc R U . . .
B1 B 0.24759(8) 0.43511(6) 0.24555(10) 0.0138(2) Uani 1 1 d . . . . .
N1S N 0.29236(8) 0.34482(6) 0.91108(10) 0.0304(3) Uani 1 1 d . . . . .
C1S C 0.23826(9) 0.37052(6) 0.90092(10) 0.0227(3) Uani 1 1 d . . . . .
C2S C 0.16896(9) 0.40334(6) 0.88637(11) 0.0260(3) Uani 1 1 d . . . . .
H2SA H 0.125470 0.390369 0.828088 0.039 Uiso 1 1 calc R U . . .
H2SB H 0.179546 0.442297 0.878183 0.039 Uiso 1 1 calc R U . . .
H2SC H 0.155229 0.399444 0.943060 0.039 Uiso 1 1 calc R U . . .
N2S N 0.20599(8) 0.35599(6) 0.59199(10) 0.0305(3) Uani 1 1 d . . . . .
C3S C 0.26291(9) 0.37721(6) 0.59998(10) 0.0237(3) Uani 1 1 d . . . . .
C4S C 0.33573(10) 0.40432(7) 0.61156(12) 0.0308(3) Uani 1 1 d . . . . .
H4SA H 0.345740 0.399256 0.552362 0.046 Uiso 1 1 calc R U . . .
H4SB H 0.378641 0.388090 0.667008 0.046 Uiso 1 1 calc R U . . .
H4SC H 0.331926 0.443887 0.623121 0.046 Uiso 1 1 calc R U . . .
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -1.00 -2.00 0.0820
0.00 -1.00 -2.00 0.0840
0.00 -1.00 -1.00 0.0910
0.00 2.00 -1.00 0.0050
2.00 1.00 -1.00 0.0690
0.00 1.00 1.00 0.0650
0.00 -2.00 1.00 0.0150
-2.00 -1.00 1.00 0.1650
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
O1 Ni1 O61 85.96(4) . . ?
O1 Ni1 O62 85.77(4) . . ?
O1 Ni1 N1 89.90(4) . . ?
O1 Ni1 N2 165.63(4) . . ?
O1 Ni1 N3 92.33(4) . . ?
O1 Ni1 C61 83.67(4) . . ?
O61 Ni1 O62 62.75(4) . . ?
O61 Ni1 N1 166.50(4) . . ?
O61 Ni1 N2 101.63(4) . . ?
O61 Ni1 N3 110.49(4) . . ?
O61 Ni1 C61 31.60(4) . . ?
O62 Ni1 C61 31.22(4) . . ?
N1 Ni1 O62 104.16(4) . . ?
N1 Ni1 N2 79.91(4) . . ?
N1 Ni1 N3 82.49(4) . . ?
N1 Ni1 C61 135.12(4) . . ?
N2 Ni1 O62 86.93(4) . . ?
N2 Ni1 C61 96.37(4) . . ?
N3 Ni1 O62 173.06(4) . . ?
N3 Ni1 N2 96.31(4) . . ?
N3 Ni1 C61 141.95(4) . . ?
O3 Ni2 O64 85.36(4) . . ?
O3 Ni2 N5 164.85(4) . . ?
O3 Ni2 C64 82.94(4) . . ?
O63 Ni2 O3 86.02(4) . . ?
O63 Ni2 O64 62.75(4) . . ?
O63 Ni2 N4 166.63(4) . . ?
O63 Ni2 N5 102.59(4) . . ?
O63 Ni2 N6 109.16(4) . . ?
O63 Ni2 C64 31.51(4) . . ?
O64 Ni2 C64 31.35(4) . . ?
N4 Ni2 O3 89.25(4) . . ?
N4 Ni2 O64 104.44(4) . . ?
N4 Ni2 N5 79.56(4) . . ?
N4 Ni2 C64 135.39(4) . . ?
N5 Ni2 O64 87.56(4) . . ?
N5 Ni2 C64 97.82(4) . . ?
N6 Ni2 O3 92.41(4) . . ?
N6 Ni2 O64 171.70(4) . . ?
N6 Ni2 N4 83.50(4) . . ?
N6 Ni2 N5 96.39(4) . . ?
N6 Ni2 C64 140.44(4) . . ?
Ni1 O1 H3 121.9(11) . . ?
C1 O1 Ni1 117.90(8) . . ?
C1 O1 H3 100.1(12) . . ?
Ni2 O3 H3 115.7(11) . . ?
C7 O3 Ni2 115.68(8) . . ?
C7 O3 H3 100.3(13) . . ?
C61 O61 Ni1 90.12(8) . . ?
C61 O62 Ni1 86.79(8) . . ?
C64 O63 Ni2 90.20(8) . . ?
C64 O64 Ni2 86.45(8) . . ?
C11 N1 Ni1 113.78(8) . . ?
C12 N1 Ni1 101.98(8) . . ?
C12 N1 C11 111.51(10) . . ?
C12 N1 C22 110.96(10) . . ?
C22 N1 Ni1 107.48(8) . . ?
C22 N1 C11 110.77(11) . . ?
C13 N2 Ni1 109.60(9) . . ?
C17 N2 Ni1 130.59(9) . . ?
C17 N2 C13 119.57(12) . . ?
C23 N3 Ni1 112.51(8) . . ?
C23 N3 C27 118.90(11) . . ?
C27 N3 Ni1 128.36(9) . . ?
C31 N4 Ni2 114.37(8) . . ?
C32 N4 Ni2 102.85(8) . . ?
C32 N4 C31 111.00(10) . . ?
C32 N4 C42 111.33(10) . . ?
C42 N4 Ni2 106.67(7) . . ?
C42 N4 C31 110.36(10) . . ?
C33 N5 Ni2 110.14(9) . . ?
C37 N5 Ni2 130.12(9) . . ?
C37 N5 C33 119.27(11) . . ?
C43 N6 Ni2 111.67(8) . . ?
C43 N6 C47 118.93(11) . . ?
C47 N6 Ni2 129.05(9) . . ?
O1 C1 C2 120.68(13) . . ?
O1 C1 C6 118.48(12) . . ?
C2 C1 C6 120.84(13) . . ?
C1 C2 C3 118.23(13) . . ?
C1 C2 C11 117.75(12) . . ?
C3 C2 C11 123.97(13) . . ?
C2 C3 H1 119.0 . . ?
C4 C3 C2 122.08(13) . . ?
C4 C3 H1 119.0 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.81(13) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C10 124.32(13) . . ?
C6 C5 C4 117.62(13) . . ?
C6 C5 C10 118.05(13) . . ?
C5 C6 C1 120.38(13) . . ?
C5 C6 C7 119.83(13) . . ?
C7 C6 C1 119.75(12) . . ?
O3 C7 C6 118.41(12) . . ?
O3 C7 C8 120.49(12) . . ?
C8 C7 C6 121.04(12) . . ?
C7 C8 C9 118.43(13) . . ?
C7 C8 C31 117.90(12) . . ?
C9 C8 C31 123.65(13) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.86(13) . . ?
C10 C9 H9 119.1 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.75(13) . . ?
C9 C10 H10 119.6 . . ?
N1 C11 C2 112.62(11) . . ?
N1 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
C2 C11 H11A 109.1 . . ?
C2 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
N1 C12 C13 109.48(11) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
N2 C13 C12 115.92(12) . . ?
N2 C13 C14 122.35(14) . . ?
C14 C13 C12 121.72(13) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.39(14) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.50(14) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.79(15) . . ?
C17 C16 H16 120.1 . . ?
N2 C17 C16 120.39(14) . . ?
N2 C17 C18 117.78(12) . . ?
C16 C17 C18 121.79(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C22 H22A 109.2 . . ?
N1 C22 H22B 109.2 . . ?
N1 C22 C23 112.01(10) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
N3 C23 C22 116.96(11) . . ?
N3 C23 C24 122.67(12) . . ?
C24 C23 C22 120.31(11) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.49(12) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 118.98(12) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.83(12) . . ?
C27 C26 H26 120.1 . . ?
N3 C27 C26 121.05(12) . . ?
N3 C27 C28 118.13(11) . . ?
C26 C27 C28 120.80(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C31 C8 111.45(10) . . ?
N4 C31 H31A 109.3 . . ?
N4 C31 H31B 109.3 . . ?
C8 C31 H31A 109.3 . . ?
C8 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
N4 C32 H32A 109.7 . . ?
N4 C32 H32B 109.7 . . ?
N4 C32 C33 109.74(10) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
N5 C33 C32 115.81(11) . . ?
N5 C33 C34 122.34(13) . . ?
C34 C33 C32 121.85(12) . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.52(13) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.21(13) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.91(13) . . ?
C37 C36 H36 120.0 . . ?
N5 C37 C36 120.72(12) . . ?
N5 C37 C38 117.39(12) . . ?
C36 C37 C38 121.82(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C42 H42A 109.1 . . ?
N4 C42 H42B 109.1 . . ?
N4 C42 C43 112.28(10) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
N6 C43 C42 117.03(11) . . ?
N6 C43 C44 122.52(12) . . ?
C44 C43 C42 120.36(11) . . ?
C43 C44 H44 120.7 . . ?
C43 C44 C45 118.60(12) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.04(12) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.01(12) . . ?
C47 C46 H46 120.0 . . ?
N6 C47 C46 120.78(12) . . ?
N6 C47 C48 118.76(11) . . ?
C46 C47 C48 120.46(12) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O61 C61 Ni1 58.28(6) . . ?
O61 C61 C62 118.82(12) . . ?
O62 C61 Ni1 61.99(7) . . ?
O62 C61 O61 120.09(12) . . ?
O62 C61 C62 121.09(12) . . ?
C62 C61 Ni1 174.91(10) . . ?
C61 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
C61 C62 C63 112.86(11) . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 H62A 109.0 . . ?
C63 C62 H62B 109.0 . . ?
C62 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 C62 113.03(12) . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
O63 C64 Ni2 58.29(6) . . ?
O63 C64 C63 119.19(12) . . ?
O64 C64 Ni2 62.20(7) . . ?
O64 C64 O63 120.16(12) . . ?
O64 C64 C63 120.65(12) . . ?
C63 C64 Ni2 173.38(9) . . ?
C102 C101 C106 115.00(11) . . ?
C102 C101 B1 122.15(11) . . ?
C106 C101 B1 122.75(11) . . ?
C101 C102 H102 118.4 . . ?
C103 C102 C101 123.14(13) . . ?
C103 C102 H102 118.4 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.09(13) . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.5 . . ?
C103 C104 C105 118.90(12) . . ?
C105 C104 H104 120.5 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.04(13) . . ?
C106 C105 H105 120.0 . . ?
C101 C106 H106 118.6 . . ?
C105 C106 C101 122.78(13) . . ?
C105 C106 H106 118.6 . . ?
C108 C107 B1 122.22(11) . . ?
C112 C107 C108 115.01(12) . . ?
C112 C107 B1 122.68(12) . . ?
C107 C108 H108 118.6 . . ?
C109 C108 C107 122.79(13) . . ?
C109 C108 H108 118.6 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 C108 120.00(14) . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.6 . . ?
C111 C110 C109 118.89(13) . . ?
C111 C110 H110 120.6 . . ?
C110 C111 H111 119.9 . . ?
C110 C111 C112 120.18(13) . . ?
C112 C111 H111 119.9 . . ?
C107 C112 H112 118.5 . . ?
C111 C112 C107 123.08(13) . . ?
C111 C112 H112 118.5 . . ?
C114 C113 C118 114.52(12) . . ?
C114 C113 B1 123.73(11) . . ?
C118 C113 B1 121.72(11) . . ?
C113 C114 H114 118.5 . . ?
C115 C114 C113 122.98(12) . . ?
C115 C114 H114 118.5 . . ?
C114 C115 H115 119.7 . . ?
C116 C115 C114 120.53(13) . . ?
C116 C115 H115 119.7 . . ?
C115 C116 H116 120.8 . . ?
C115 C116 C117 118.33(13) . . ?
C117 C116 H116 120.8 . . ?
C116 C117 H117 119.8 . . ?
C116 C117 C118 120.34(13) . . ?
C118 C117 H117 119.8 . . ?
C113 C118 H118 118.4 . . ?
C117 C118 C113 123.29(13) . . ?
C117 C118 H118 118.4 . . ?
C120 C119 B1 121.45(11) . . ?
C124 C119 C120 114.82(12) . . ?
C124 C119 B1 123.73(11) . . ?
C119 C120 H120 118.5 . . ?
C121 C120 C119 123.04(13) . . ?
C121 C120 H120 118.5 . . ?
C120 C121 H121 119.8 . . ?
C120 C121 C122 120.45(13) . . ?
C122 C121 H121 119.8 . . ?
C121 C122 H122 120.8 . . ?
C123 C122 C121 118.37(13) . . ?
C123 C122 H122 120.8 . . ?
C122 C123 H123 119.9 . . ?
C122 C123 C124 120.16(13) . . ?
C124 C123 H123 119.9 . . ?
C119 C124 C123 123.14(12) . . ?
C119 C124 H124 118.4 . . ?
C123 C124 H124 118.4 . . ?
C101 B1 C107 111.09(10) . . ?
C101 B1 C113 109.35(10) . . ?
C101 B1 C119 108.34(10) . . ?
C107 B1 C113 108.55(10) . . ?
C107 B1 C119 109.78(10) . . ?
C119 B1 C113 109.71(10) . . ?
N1S C1S C2S 179.13(16) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 179.23(17) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
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 O1 2.0585(9) . ?
Ni1 O61 2.0648(9) . ?
Ni1 O62 2.1465(10) . ?
Ni1 N1 2.0779(11) . ?
Ni1 N2 2.0873(11) . ?
Ni1 N3 2.0819(11) . ?
Ni1 C61 2.4275(13) . ?
Ni2 O3 2.0787(9) . ?
Ni2 O63 2.0636(9) . ?
Ni2 O64 2.1499(10) . ?
Ni2 N4 2.0784(11) . ?
Ni2 N5 2.0868(11) . ?
Ni2 N6 2.0775(11) . ?
Ni2 C64 2.4258(13) . ?
O1 H3 1.23(2) . ?
O1 C1 1.3445(16) . ?
O3 H3 1.19(2) . ?
O3 C7 1.3499(15) . ?
O61 C61 1.2720(16) . ?
O62 C61 1.2600(17) . ?
O63 C64 1.2680(16) . ?
O64 C64 1.2643(16) . ?
N1 C11 1.4906(17) . ?
N1 C12 1.4783(17) . ?
N1 C22 1.4817(16) . ?
N2 C13 1.3540(18) . ?
N2 C17 1.3438(18) . ?
N3 C23 1.3454(16) . ?
N3 C27 1.3531(16) . ?
N4 C31 1.4930(17) . ?
N4 C32 1.4804(17) . ?
N4 C42 1.4835(16) . ?
N5 C33 1.3518(16) . ?
N5 C37 1.3457(17) . ?
N6 C43 1.3497(16) . ?
N6 C47 1.3561(16) . ?
C1 C2 1.3827(19) . ?
C1 C6 1.4269(19) . ?
C2 C3 1.4143(19) . ?
C2 C11 1.504(2) . ?
C3 H1 0.9500 . ?
C3 C4 1.375(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(2) . ?
C5 C6 1.4191(19) . ?
C5 C10 1.421(2) . ?
C6 C7 1.4257(19) . ?
C7 C8 1.3824(19) . ?
C8 C9 1.4144(19) . ?
C8 C31 1.503(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.507(2) . ?
C13 C14 1.380(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(2) . ?
C17 C18 1.496(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5041(17) . ?
C23 C24 1.3888(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.3878(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.3847(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.3913(18) . ?
C27 C28 1.4974(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5098(19) . ?
C33 C34 1.3829(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.3937(19) . ?
C37 C38 1.4955(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.5062(17) . ?
C43 C44 1.3857(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.3859(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.3826(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.3900(18) . ?
C47 C48 1.4986(18) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C61 C62 1.5113(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.529(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.5110(18) . ?
C101 C102 1.4030(17) . ?
C101 C106 1.4083(18) . ?
C101 B1 1.6469(18) . ?
C102 H102 0.9500 . ?
C102 C103 1.3958(18) . ?
C103 H103 0.9500 . ?
C103 C104 1.386(2) . ?
C104 H104 0.9500 . ?
C104 C105 1.394(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.3973(18) . ?
C106 H106 0.9500 . ?
C107 C108 1.4083(18) . ?
C107 C112 1.4027(18) . ?
C107 B1 1.6475(19) . ?
C108 H108 0.9500 . ?
C108 C109 1.3973(18) . ?
C109 H109 0.9500 . ?
C109 C110 1.394(2) . ?
C110 H110 0.9500 . ?
C110 C111 1.385(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.3954(19) . ?
C112 H112 0.9500 . ?
C113 C114 1.4031(18) . ?
C113 C118 1.4071(18) . ?
C113 B1 1.6589(19) . ?
C114 H114 0.9500 . ?
C114 C115 1.3993(18) . ?
C115 H115 0.9500 . ?
C115 C116 1.387(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.389(2) . ?
C117 H117 0.9500 . ?
C117 C118 1.3939(19) . ?
C118 H118 0.9500 . ?
C119 C120 1.4070(18) . ?
C119 C124 1.3987(18) . ?
C119 B1 1.6587(19) . ?
C120 H120 0.9500 . ?
C120 C121 1.3896(19) . ?
C121 H121 0.9500 . ?
C121 C122 1.392(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.389(2) . ?
C123 H123 0.9500 . ?
C123 C124 1.3998(18) . ?
C124 H124 0.9500 . ?
N1S C1S 1.142(2) . ?
C1S C2S 1.456(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S C3S 1.140(2) . ?
C3S C4S 1.453(2) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
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
Ni1 O1 C1 C2 51.07(15) . . . . ?
Ni1 O1 C1 C6 -128.63(10) . . . . ?
Ni1 O61 C61 O62 4.97(12) . . . . ?
Ni1 O61 C61 C62 -175.16(10) . . . . ?
Ni1 O62 C61 O61 -4.78(12) . . . . ?
Ni1 O62 C61 C62 175.34(11) . . . . ?
Ni1 N1 C11 C2 56.58(13) . . . . ?
Ni1 N1 C12 C13 -47.76(11) . . . . ?
Ni1 N1 C22 C23 -31.54(12) . . . . ?
Ni1 N2 C13 C12 7.45(14) . . . . ?
Ni1 N2 C13 C14 -173.50(11) . . . . ?
Ni1 N2 C17 C16 172.83(10) . . . . ?
Ni1 N2 C17 C18 -9.39(19) . . . . ?
Ni1 N3 C23 C22 -7.78(14) . . . . ?
Ni1 N3 C23 C24 174.96(10) . . . . ?
Ni1 N3 C27 C26 -176.25(9) . . . . ?
Ni1 N3 C27 C28 2.24(17) . . . . ?
Ni2 O3 C7 C6 -121.83(10) . . . . ?
Ni2 O3 C7 C8 55.45(14) . . . . ?
Ni2 O63 C64 O64 6.71(12) . . . . ?
Ni2 O63 C64 C63 -172.89(10) . . . . ?
Ni2 O64 C64 O63 -6.45(12) . . . . ?
Ni2 O64 C64 C63 173.15(11) . . . . ?
Ni2 N4 C31 C8 57.59(12) . . . . ?
Ni2 N4 C32 C33 -45.79(11) . . . . ?
Ni2 N4 C42 C43 -31.64(12) . . . . ?
Ni2 N5 C33 C32 9.93(13) . . . . ?
Ni2 N5 C33 C34 -170.72(10) . . . . ?
Ni2 N5 C37 C36 169.87(10) . . . . ?
Ni2 N5 C37 C38 -13.14(18) . . . . ?
Ni2 N6 C43 C42 -11.03(13) . . . . ?
Ni2 N6 C43 C44 172.56(10) . . . . ?
Ni2 N6 C47 C46 -174.68(9) . . . . ?
Ni2 N6 C47 C48 4.82(17) . . . . ?
O1 C1 C2 C3 -177.87(12) . . . . ?
O1 C1 C2 C11 4.51(18) . . . . ?
O1 C1 C6 C5 177.84(11) . . . . ?
O1 C1 C6 C7 -4.23(18) . . . . ?
O3 C7 C8 C9 -177.66(11) . . . . ?
O3 C7 C8 C31 0.83(18) . . . . ?
O61 C61 C62 C63 29.67(17) . . . . ?
O62 C61 C62 C63 -150.46(13) . . . . ?
N1 C12 C13 N2 28.31(16) . . . . ?
N1 C12 C13 C14 -150.75(13) . . . . ?
N1 C22 C23 N3 27.21(16) . . . . ?
N1 C22 C23 C24 -155.46(12) . . . . ?
N2 C13 C14 C15 -1.2(2) . . . . ?
N3 C23 C24 C25 2.15(19) . . . . ?
N4 C32 C33 N5 25.09(15) . . . . ?
N4 C32 C33 C34 -154.27(12) . . . . ?
N4 C42 C43 N6 29.80(16) . . . . ?
N4 C42 C43 C44 -153.70(11) . . . . ?
N5 C33 C34 C35 -1.7(2) . . . . ?
N6 C43 C44 C45 3.48(19) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C1 C2 C11 N1 -64.33(16) . . . . ?
C1 C6 C7 O3 -1.50(18) . . . . ?
C1 C6 C7 C8 -178.76(12) . . . . ?
C2 C1 C6 C5 -1.85(19) . . . . ?
C2 C1 C6 C7 176.08(12) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C3 C2 C11 N1 118.19(14) . . . . ?
C3 C4 C5 C6 0.32(19) . . . . ?
C3 C4 C5 C10 -178.85(13) . . . . ?
C4 C5 C6 C1 0.74(18) . . . . ?
C4 C5 C6 C7 -177.19(12) . . . . ?
C4 C5 C10 C9 177.13(13) . . . . ?
C5 C6 C7 O3 176.44(11) . . . . ?
C5 C6 C7 C8 -0.82(19) . . . . ?
C6 C1 C2 C3 1.82(19) . . . . ?
C6 C1 C2 C11 -175.80(11) . . . . ?
C6 C5 C10 C9 -2.03(19) . . . . ?
C6 C7 C8 C9 -0.47(19) . . . . ?
C6 C7 C8 C31 178.03(11) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C7 C8 C31 N4 -63.54(15) . . . . ?
C8 C9 C10 C5 0.8(2) . . . . ?
C9 C8 C31 N4 114.87(14) . . . . ?
C10 C5 C6 C1 179.96(12) . . . . ?
C10 C5 C6 C7 2.03(18) . . . . ?
C11 N1 C12 C13 -169.55(11) . . . . ?
C11 N1 C22 C23 93.32(13) . . . . ?
C11 C2 C3 C4 176.71(13) . . . . ?
C12 N1 C11 C2 171.26(11) . . . . ?
C12 N1 C22 C23 -142.26(11) . . . . ?
C12 C13 C14 C15 177.78(13) . . . . ?
C13 N2 C17 C16 -0.84(19) . . . . ?
C13 N2 C17 C18 176.94(12) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C15 C16 C17 N2 0.2(2) . . . . ?
C15 C16 C17 C18 -177.53(14) . . . . ?
C17 N2 C13 C12 -177.66(12) . . . . ?
C17 N2 C13 C14 1.4(2) . . . . ?
C22 N1 C11 C2 -64.63(14) . . . . ?
C22 N1 C12 C13 66.46(14) . . . . ?
C22 C23 C24 C25 -175.02(12) . . . . ?
C23 N3 C27 C26 -2.13(18) . . . . ?
C23 N3 C27 C28 176.37(11) . . . . ?
C23 C24 C25 C26 -2.04(19) . . . . ?
C24 C25 C26 C27 -0.02(19) . . . . ?
C25 C26 C27 N3 2.17(19) . . . . ?
C25 C26 C27 C28 -176.28(12) . . . . ?
C27 N3 C23 C22 177.21(11) . . . . ?
C27 N3 C23 C24 -0.05(18) . . . . ?
C31 N4 C32 C33 -168.54(10) . . . . ?
C31 N4 C42 C43 93.15(12) . . . . ?
C31 C8 C9 C10 -177.91(12) . . . . ?
C32 N4 C31 C8 173.40(11) . . . . ?
C32 N4 C42 C43 -143.12(11) . . . . ?
C32 C33 C34 C35 177.64(12) . . . . ?
C33 N5 C37 C36 -1.44(19) . . . . ?
C33 N5 C37 C38 175.56(12) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C34 C35 C36 C37 0.3(2) . . . . ?
C35 C36 C37 N5 0.2(2) . . . . ?
C35 C36 C37 C38 -176.67(13) . . . . ?
C37 N5 C33 C32 -177.14(11) . . . . ?
C37 N5 C33 C34 2.21(19) . . . . ?
C42 N4 C31 C8 -62.67(13) . . . . ?
C42 N4 C32 C33 68.09(13) . . . . ?
C42 C43 C44 C45 -172.82(12) . . . . ?
C43 N6 C47 C46 -2.13(18) . . . . ?
C43 N6 C47 C48 177.37(11) . . . . ?
C43 C44 C45 C46 -2.35(19) . . . . ?
C44 C45 C46 C47 -0.8(2) . . . . ?
C45 C46 C47 N6 3.17(19) . . . . ?
C45 C46 C47 C48 -176.32(12) . . . . ?
C47 N6 C43 C42 175.20(11) . . . . ?
C47 N6 C43 C44 -1.22(18) . . . . ?
C61 C62 C63 C64 61.99(16) . . . . ?
C62 C63 C64 O63 20.35(17) . . . . ?
C62 C63 C64 O64 -159.25(12) . . . . ?
C101 C102 C103 C104 1.9(2) . . . . ?
C102 C101 C106 C105 -0.48(18) . . . . ?
C102 C101 B1 C107 -144.82(12) . . . . ?
C102 C101 B1 C113 -25.03(16) . . . . ?
C102 C101 B1 C119 94.52(13) . . . . ?
C102 C103 C104 C105 -0.4(2) . . . . ?
C103 C104 C105 C106 -1.4(2) . . . . ?
C104 C105 C106 C101 1.9(2) . . . . ?
C106 C101 C102 C103 -1.46(19) . . . . ?
C106 C101 B1 C107 39.10(16) . . . . ?
C106 C101 B1 C113 158.90(11) . . . . ?
C106 C101 B1 C119 -81.56(14) . . . . ?
C107 C108 C109 C110 2.4(2) . . . . ?
C108 C107 C112 C111 -0.33(19) . . . . ?
C108 C107 B1 C101 42.93(16) . . . . ?
C108 C107 B1 C113 -77.34(14) . . . . ?
C108 C107 B1 C119 162.74(11) . . . . ?
C108 C109 C110 C111 -1.2(2) . . . . ?
C109 C110 C111 C112 -0.6(2) . . . . ?
C110 C111 C112 C107 1.4(2) . . . . ?
C112 C107 C108 C109 -1.55(19) . . . . ?
C112 C107 B1 C101 -140.75(12) . . . . ?
C112 C107 B1 C113 98.98(13) . . . . ?
C112 C107 B1 C119 -20.95(16) . . . . ?
C113 C114 C115 C116 -0.3(2) . . . . ?
C114 C113 C118 C117 -1.09(19) . . . . ?
C114 C113 B1 C101 -91.89(14) . . . . ?
C114 C113 B1 C107 29.45(16) . . . . ?
C114 C113 B1 C119 149.42(12) . . . . ?
C114 C115 C116 C117 -0.6(2) . . . . ?
C115 C116 C117 C118 0.6(2) . . . . ?
C116 C117 C118 C113 0.3(2) . . . . ?
C118 C113 C114 C115 1.08(19) . . . . ?
C118 C113 B1 C101 86.28(14) . . . . ?
C118 C113 B1 C107 -152.38(12) . . . . ?
C118 C113 B1 C119 -32.41(15) . . . . ?
C119 C120 C121 C122 0.8(2) . . . . ?
C120 C119 C124 C123 0.99(19) . . . . ?
C120 C119 B1 C101 -156.49(12) . . . . ?
C120 C119 B1 C107 82.04(14) . . . . ?
C120 C119 B1 C113 -37.17(15) . . . . ?
C120 C121 C122 C123 0.4(2) . . . . ?
C121 C122 C123 C124 -0.9(2) . . . . ?
C122 C123 C124 C119 0.1(2) . . . . ?
C124 C119 C120 C121 -1.4(2) . . . . ?
C124 C119 B1 C101 24.57(16) . . . . ?
C124 C119 B1 C107 -96.90(14) . . . . ?
C124 C119 B1 C113 143.89(12) . . . . ?
B1 C101 C102 C103 -177.82(12) . . . . ?
B1 C101 C106 C105 175.86(12) . . . . ?
B1 C107 C108 C109 175.03(12) . . . . ?
B1 C107 C112 C111 -176.89(12) . . . . ?
B1 C113 C114 C115 179.36(12) . . . . ?
B1 C113 C118 C117 -179.41(12) . . . . ?
B1 C119 C120 C121 179.54(12) . . . . ?
B1 C119 C124 C123 180.00(12) . . . . ?
