#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:12:46 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/88/7718819.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_7718819
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         'C45 H47 N6 Ni2 O6, C24 H20 B, 2(C2 H3 N)'
_chemical_formula_sum            'C73 H73 B N8 Ni2 O6'
_chemical_formula_weight         1286.62
_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             2024-04-17
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-19 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.945(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6053(8)
_cell_length_b                   24.5063(10)
_cell_length_c                   14.9770(7)
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.914
_cell_measurement_theta_min      2.224
_cell_volume                     6288.4(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'DIAMOND 2/4 (Crystal Impact, 2022)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.992
_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  0.0427
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            311779
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.347
_diffrn_reflns_theta_min         1.662
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           40.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.6706
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0534 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8990.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2704
_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 were 
obtained by slow vapour diffusion of methyl tert-butyl ether into this solution.
;
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.966
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    hetero
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         24173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0521P)²+3.3377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19402
_reflns_number_total             24173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00941c2.cif
_cod_data_source_block           g2850
_cod_depositor_comments
'Adding full bibliography for 7718818--7718819.cif.'
_cod_database_code               7718819
_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   0.863
_shelx_estimated_absorpt_t_min   0.769
_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), C64(H64A,H64B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), 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), C4S(H4SA,H4SB,H4SC), C2S(H2SA,H2SB,H2SC)
;
_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 0.40609(2) 0.69181(2) 0.24845(2) 0.01589(4) Uani 1 1 d . . . . .
Ni2 Ni 0.10262(2) 0.68051(2) 0.25474(2) 0.01503(4) Uani 1 1 d . . . . .
O1 O 0.33177(5) 0.65294(4) 0.30432(7) 0.01964(17) Uani 1 1 d . . . . .
H1 H 0.2668(17) 0.6574(14) 0.2638(19) 0.084(10) Uiso 1 1 d . . . . .
O3 O 0.19225(5) 0.64655(4) 0.22300(7) 0.01922(17) Uani 1 1 d . . . . .
O61 O 0.32369(5) 0.75468(4) 0.20721(6) 0.01881(16) Uani 1 1 d . . . . .
O62 O 0.41801(5) 0.75255(4) 0.35153(7) 0.02058(17) Uani 1 1 d . . . . .
O63 O 0.17155(5) 0.75033(4) 0.30024(6) 0.01898(16) Uani 1 1 d . . . . .
O64 O 0.09376(5) 0.73841(4) 0.14813(7) 0.02082(17) Uani 1 1 d . . . . .
N1 N 0.49695(6) 0.64140(5) 0.32892(8) 0.01901(19) Uani 1 1 d . . . . .
N2 N 0.49786(6) 0.72923(5) 0.22398(8) 0.0199(2) Uani 1 1 d . . . . .
N3 N 0.38295(6) 0.63130(4) 0.14471(7) 0.01600(17) Uani 1 1 d . . . . .
N4 N 0.02410(6) 0.62330(5) 0.17055(7) 0.01797(19) Uani 1 1 d . . . . .
N5 N -0.00101(6) 0.71311(5) 0.25497(8) 0.01980(19) Uani 1 1 d . . . . .
N6 N 0.12004(6) 0.62297(4) 0.36262(7) 0.01541(17) Uani 1 1 d . . . . .
C1 C 0.33810(8) 0.59818(5) 0.31313(9) 0.0192(2) Uani 1 1 d . . . . .
C2 C 0.41058(8) 0.57401(6) 0.36088(9) 0.0215(2) Uani 1 1 d . . . . .
C3 C 0.41471(9) 0.51642(6) 0.36466(10) 0.0248(3) Uani 1 1 d . . . . .
H3 H 0.463899 0.499473 0.397846 0.030 Uiso 1 1 calc R U . . .
C4 C 0.35026(9) 0.48432(6) 0.32215(10) 0.0256(3) Uani 1 1 d . . . . .
H4 H 0.355303 0.445734 0.326632 0.031 Uiso 1 1 calc R U . . .
C5 C 0.27548(9) 0.50822(6) 0.27109(10) 0.0223(2) Uani 1 1 d . . . . .
C6 C 0.26987(8) 0.56583(5) 0.26881(9) 0.0194(2) Uani 1 1 d . . . . .
C7 C 0.19599(8) 0.59177(5) 0.21935(9) 0.0187(2) Uani 1 1 d . . . . .
C8 C 0.13014(8) 0.56110(5) 0.16902(9) 0.0209(2) Uani 1 1 d . . . . .
C9 C 0.13694(9) 0.50357(6) 0.17161(10) 0.0246(3) Uani 1 1 d . . . . .
H9 H 0.091852 0.482169 0.138091 0.030 Uiso 1 1 calc R U . . .
C10 C 0.20690(9) 0.47765(6) 0.22124(10) 0.0260(3) Uani 1 1 d . . . . .
H10 H 0.209162 0.438922 0.222033 0.031 Uiso 1 1 calc R U . . .
C11 C 0.48112(8) 0.60990(6) 0.40425(9) 0.0229(2) Uani 1 1 d . . . . .
H11A H 0.472991 0.635601 0.450461 0.027 Uiso 1 1 calc R U . . .
H11B H 0.527104 0.587054 0.440834 0.027 Uiso 1 1 calc R U . . .
C12 C 0.56282(8) 0.67997(6) 0.37388(9) 0.0229(2) Uani 1 1 d . . . . .
H12A H 0.612556 0.659457 0.400338 0.027 Uiso 1 1 calc R U . . .
H12B H 0.556290 0.699476 0.428118 0.027 Uiso 1 1 calc R U . . .
C13 C 0.56555(7) 0.72049(6) 0.29997(9) 0.0209(2) Uani 1 1 d . . . . .
C14 C 0.63400(8) 0.74765(6) 0.30969(11) 0.0250(3) Uani 1 1 d . . . . .
H14 H 0.680829 0.741843 0.364968 0.030 Uiso 1 1 calc R U . . .
C15 C 0.63241(8) 0.78317(6) 0.23744(11) 0.0275(3) Uani 1 1 d . . . . .
H15 H 0.678522 0.801725 0.241897 0.033 Uiso 1 1 calc R U . . .
C16 C 0.56335(8) 0.79149(6) 0.15870(11) 0.0265(3) Uani 1 1 d . . . . .
H16 H 0.561507 0.815737 0.108365 0.032 Uiso 1 1 calc R U . . .
C17 C 0.49621(8) 0.76401(6) 0.15363(10) 0.0225(2) Uani 1 1 d . . . . .
C18 C 0.42074(9) 0.77066(8) 0.06897(11) 0.0312(3) Uani 1 1 d . . . . .
H18A H 0.411770 0.738907 0.026192 0.047 Uiso 1 1 calc R U . . .
H18B H 0.422597 0.803760 0.033212 0.047 Uiso 1 1 calc R U . . .
H18C H 0.378171 0.773688 0.091781 0.047 Uiso 1 1 calc R U . . .
C22 C 0.51163(7) 0.60435(6) 0.25950(9) 0.0198(2) Uani 1 1 d . . . . .
H22A H 0.534438 0.569831 0.292870 0.024 Uiso 1 1 calc R U . . .
H22B H 0.550038 0.621459 0.237417 0.024 Uiso 1 1 calc R U . . .
C23 C 0.43800(7) 0.59189(5) 0.17265(8) 0.0165(2) Uani 1 1 d . . . . .
C24 C 0.43063(7) 0.54352(5) 0.12191(9) 0.0194(2) Uani 1 1 d . . . . .
H24 H 0.469435 0.515939 0.144718 0.023 Uiso 1 1 calc R U . . .
C25 C 0.36519(8) 0.53639(5) 0.03701(10) 0.0223(2) Uani 1 1 d . . . . .
H25 H 0.359202 0.504212 -0.000595 0.027 Uiso 1 1 calc R U . . .
C26 C 0.30867(8) 0.57678(5) 0.00772(9) 0.0211(2) Uani 1 1 d . . . . .
H26 H 0.263733 0.572537 -0.050543 0.025 Uiso 1 1 calc R U . . .
C27 C 0.31776(7) 0.62361(5) 0.06374(8) 0.0171(2) Uani 1 1 d . . . . .
C28 C 0.25491(7) 0.66608(6) 0.03720(9) 0.0207(2) Uani 1 1 d . . . . .
H28A H 0.226921 0.663082 0.080494 0.031 Uiso 1 1 calc R U . . .
H28B H 0.218328 0.660514 -0.029984 0.031 Uiso 1 1 calc R U . . .
H28C H 0.278394 0.702429 0.043737 0.031 Uiso 1 1 calc R U . . .
C31 C 0.05539(8) 0.59048(6) 0.11014(9) 0.0223(2) Uani 1 1 d . . . . .
H31A H 0.064878 0.614913 0.063228 0.027 Uiso 1 1 calc R U . . .
H31B H 0.015672 0.563326 0.072727 0.027 Uiso 1 1 calc R U . . .
C32 C -0.04234(7) 0.65725(6) 0.10955(9) 0.0219(2) Uani 1 1 d . . . . .
H32A H -0.088627 0.633885 0.076923 0.026 Uiso 1 1 calc R U . . .
H32B H -0.029375 0.675785 0.058999 0.026 Uiso 1 1 calc R U . . .
C33 C -0.06052(7) 0.69930(6) 0.17169(10) 0.0211(2) Uani 1 1 d . . . . .
C34 C -0.13399(8) 0.72191(6) 0.14413(11) 0.0275(3) Uani 1 1 d . . . . .
H34 H -0.174730 0.712164 0.084438 0.033 Uiso 1 1 calc R U . . .
C35 C -0.14661(9) 0.75920(7) 0.20598(13) 0.0331(3) Uani 1 1 d . . . . .
H35 H -0.196514 0.775538 0.188917 0.040 Uiso 1 1 calc R U . . .
C36 C -0.08655(9) 0.77259(6) 0.29249(13) 0.0307(3) Uani 1 1 d . . . . .
H36 H -0.095042 0.797720 0.335691 0.037 Uiso 1 1 calc R U . . .
C37 C -0.01312(8) 0.74884(6) 0.31593(10) 0.0237(2) Uani 1 1 d . . . . .
C38 C 0.05381(9) 0.76060(7) 0.40945(11) 0.0298(3) Uani 1 1 d . . . . .
H38A H 0.069133 0.727034 0.447828 0.045 Uiso 1 1 calc R U . . .
H38B H 0.038108 0.788115 0.445800 0.045 Uiso 1 1 calc R U . . .
H38C H 0.098042 0.774350 0.396026 0.045 Uiso 1 1 calc R U . . .
C42 C 0.00201(7) 0.58815(5) 0.23626(9) 0.0183(2) Uani 1 1 d . . . . .
H42A H -0.013262 0.551682 0.206440 0.022 Uiso 1 1 calc R U . . .
H42B H -0.043674 0.604222 0.244915 0.022 Uiso 1 1 calc R U . . .
C43 C 0.06786(7) 0.58208(5) 0.33348(8) 0.01578(19) Uani 1 1 d . . . . .
C44 C 0.07176(7) 0.53664(5) 0.39076(9) 0.0183(2) Uani 1 1 d . . . . .
H44 H 0.034687 0.507982 0.367692 0.022 Uiso 1 1 calc R U . . .
C45 C 0.13098(8) 0.53413(5) 0.48223(9) 0.0206(2) Uani 1 1 d . . . . .
H45 H 0.134320 0.504162 0.523888 0.025 Uiso 1 1 calc R U . . .
C46 C 0.18533(7) 0.57600(5) 0.51214(9) 0.0200(2) Uani 1 1 d . . . . .
H46 H 0.226408 0.574836 0.574600 0.024 Uiso 1 1 calc R U . . .
C47 C 0.17955(7) 0.61974(5) 0.45042(8) 0.0166(2) Uani 1 1 d . . . . .
C48 C 0.24008(8) 0.66368(6) 0.47725(9) 0.0219(2) Uani 1 1 d . . . . .
H48A H 0.271463 0.659909 0.438092 0.033 Uiso 1 1 calc R U . . .
H48B H 0.273965 0.660483 0.546114 0.033 Uiso 1 1 calc R U . . .
H48C H 0.214474 0.699437 0.465119 0.033 Uiso 1 1 calc R U . . .
C61 C 0.35437(7) 0.77275(5) 0.29332(9) 0.0174(2) Uani 1 1 d . . . . .
C62 C 0.31453(8) 0.81484(5) 0.33120(9) 0.0202(2) Uani 1 1 d . . . . .
H62A H 0.354404 0.841927 0.368512 0.024 Uiso 1 1 calc R U . . .
H62B H 0.296665 0.796377 0.377680 0.024 Uiso 1 1 calc R U . . .
C63 C 0.24503(8) 0.84626(5) 0.25931(10) 0.0234(2) Uani 1 1 d . . . . .
H63A H 0.221179 0.867199 0.297266 0.028 Uiso 1 1 calc R U . . .
H63B H 0.265695 0.873157 0.226037 0.028 Uiso 1 1 calc R U . . .
C64 C 0.17984(8) 0.81462(5) 0.18138(10) 0.0205(2) Uani 1 1 d . . . . .
H64A H 0.136463 0.840347 0.148767 0.025 Uiso 1 1 calc R U . . .
H64B H 0.199747 0.802434 0.132248 0.025 Uiso 1 1 calc R U . . .
C65 C 0.14650(7) 0.76558(5) 0.21222(9) 0.0175(2) Uani 1 1 d . . . . .
C101 C 0.81005(7) 0.60256(5) 0.32969(8) 0.0168(2) Uani 1 1 d . . . . .
C102 C 0.88954(7) 0.59075(5) 0.37850(9) 0.0187(2) Uani 1 1 d . . . . .
H102 H 0.909230 0.557894 0.363013 0.022 Uiso 1 1 calc R U . . .
C103 C 0.94135(8) 0.62514(6) 0.44907(10) 0.0225(2) Uani 1 1 d . . . . .
H103 H 0.994827 0.615365 0.479956 0.027 Uiso 1 1 calc R U . . .
C104 C 0.91492(9) 0.67342(6) 0.47408(10) 0.0246(3) Uani 1 1 d . . . . .
H104 H 0.949877 0.697259 0.521063 0.030 Uiso 1 1 calc R U . . .
C105 C 0.83616(9) 0.68606(6) 0.42879(10) 0.0265(3) Uani 1 1 d . . . . .
H105 H 0.816744 0.718694 0.445451 0.032 Uiso 1 1 calc R U . . .
C106 C 0.78547(8) 0.65127(6) 0.35916(10) 0.0231(2) Uani 1 1 d . . . . .
H106 H 0.731783 0.660796 0.330151 0.028 Uiso 1 1 calc R U . . .
C107 C 0.68296(7) 0.60088(5) 0.15991(8) 0.0167(2) Uani 1 1 d . . . . .
C108 C 0.70183(9) 0.65293(5) 0.13593(10) 0.0235(2) Uani 1 1 d . . . . .
H108 H 0.753338 0.666201 0.169835 0.028 Uiso 1 1 calc R U . . .
C109 C 0.64903(10) 0.68597(6) 0.06520(10) 0.0274(3) Uani 1 1 d . . . . .
H109 H 0.664986 0.720816 0.051992 0.033 Uiso 1 1 calc R U . . .
C110 C 0.57330(9) 0.66839(6) 0.01387(10) 0.0264(3) Uani 1 1 d . . . . .
H110 H 0.536606 0.691050 -0.033685 0.032 Uiso 1 1 calc R U . . .
C111 C 0.55236(8) 0.61677(6) 0.03370(10) 0.0248(3) Uani 1 1 d . . . . .
H111 H 0.500997 0.603570 -0.001403 0.030 Uiso 1 1 calc R U . . .
C112 C 0.60649(7) 0.58410(5) 0.10506(9) 0.0200(2) Uani 1 1 d . . . . .
H112 H 0.590573 0.548923 0.116797 0.024 Uiso 1 1 calc R U . . .
C113 C 0.70115(7) 0.52306(5) 0.29261(9) 0.0169(2) Uani 1 1 d . . . . .
C114 C 0.69367(8) 0.53536(6) 0.38043(9) 0.0216(2) Uani 1 1 d . . . . .
H114 H 0.719051 0.566925 0.415372 0.026 Uiso 1 1 calc R U . . .
C115 C 0.65043(9) 0.50300(7) 0.41824(11) 0.0283(3) Uani 1 1 d . . . . .
H115 H 0.647827 0.512402 0.478438 0.034 Uiso 1 1 calc R U . . .
C116 C 0.61143(9) 0.45738(7) 0.36848(12) 0.0305(3) Uani 1 1 d . . . . .
H116 H 0.581477 0.435578 0.393676 0.037 Uiso 1 1 calc R U . . .
C117 C 0.61665(8) 0.44381(6) 0.28091(12) 0.0266(3) Uani 1 1 d . . . . .
H117 H 0.589805 0.412751 0.245591 0.032 Uiso 1 1 calc R U . . .
C118 C 0.66141(7) 0.47595(5) 0.24514(10) 0.0205(2) Uani 1 1 d . . . . .
H118 H 0.665181 0.465510 0.186038 0.025 Uiso 1 1 calc R U . . .
C119 C 0.79781(7) 0.52646(5) 0.19599(8) 0.01549(19) Uani 1 1 d . . . . .
C120 C 0.83934(7) 0.47925(5) 0.24010(9) 0.0186(2) Uani 1 1 d . . . . .
H120 H 0.836168 0.466750 0.298492 0.022 Uiso 1 1 calc R U . . .
C121 C 0.88510(8) 0.44991(5) 0.20183(11) 0.0229(2) Uani 1 1 d . . . . .
H121 H 0.913144 0.418668 0.234933 0.027 Uiso 1 1 calc R U . . .
C122 C 0.88965(8) 0.46634(6) 0.11539(11) 0.0249(3) Uani 1 1 d . . . . .
H122 H 0.919955 0.446213 0.088403 0.030 Uiso 1 1 calc R U . . .
C123 C 0.84925(8) 0.51261(6) 0.06911(10) 0.0239(3) Uani 1 1 d . . . . .
H123 H 0.851453 0.524236 0.009727 0.029 Uiso 1 1 calc R U . . .
C124 C 0.80526(7) 0.54213(5) 0.10992(9) 0.0188(2) Uani 1 1 d . . . . .
H124 H 0.779254 0.574237 0.077896 0.023 Uiso 1 1 calc R U . . .
B1 B 0.74808(7) 0.56292(6) 0.24477(9) 0.0155(2) Uani 1 1 d . . . . .
N2S N 0.29569(9) 0.35909(6) 0.40816(11) 0.0367(3) Uani 1 1 d . . . . .
C3S C 0.23858(10) 0.37924(6) 0.40079(11) 0.0294(3) Uani 1 1 d . . . . .
C4S C 0.16501(11) 0.40483(8) 0.38959(13) 0.0384(4) Uani 1 1 d . . . . .
H4SA H 0.122440 0.388065 0.334956 0.058 Uiso 1 1 calc R U . . .
H4SB H 0.167395 0.443922 0.377206 0.058 Uiso 1 1 calc R U . . .
H4SC H 0.155633 0.399756 0.449060 0.058 Uiso 1 1 calc R U . . .
N1S N 0.20827(9) 0.34683(6) 0.09199(11) 0.0369(3) Uani 1 1 d . . . . .
C1S C 0.26251(9) 0.37177(6) 0.10172(10) 0.0281(3) Uani 1 1 d . . . . .
C2S C 0.33231(10) 0.40355(7) 0.11624(12) 0.0322(3) Uani 1 1 d . . . . .
H2SA H 0.344652 0.400776 0.058485 0.048 Uiso 1 1 calc R U . . .
H2SB H 0.376117 0.389409 0.172597 0.048 Uiso 1 1 calc R U . . .
H2SC H 0.323145 0.441853 0.127408 0.048 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_
_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
O61 Ni1 O1 86.05(4) . . ?
O61 Ni1 O62 63.14(4) . . ?
O61 Ni1 N2 100.36(4) . . ?
O62 Ni1 O1 85.74(4) . . ?
N1 Ni1 O1 90.72(4) . . ?
N1 Ni1 O61 162.68(4) . . ?
N1 Ni1 O62 99.68(4) . . ?
N1 Ni1 N2 79.97(4) . . ?
N1 Ni1 N3 83.84(4) . . ?
N2 Ni1 O1 167.50(4) . . ?
N2 Ni1 O62 87.62(4) . . ?
N3 Ni1 O1 89.86(4) . . ?
N3 Ni1 O61 113.12(4) . . ?
N3 Ni1 O62 174.39(4) . . ?
N3 Ni1 N2 97.34(4) . . ?
O3 Ni2 O63 87.55(4) . . ?
O3 Ni2 O64 85.90(4) . . ?
O3 Ni2 N5 167.81(4) . . ?
O63 Ni2 O64 63.20(4) . . ?
O63 Ni2 N5 97.82(4) . . ?
N4 Ni2 O3 91.61(4) . . ?
N4 Ni2 O63 162.87(4) . . ?
N4 Ni2 O64 99.67(4) . . ?
N4 Ni2 N5 80.02(4) . . ?
N4 Ni2 N6 82.67(4) . . ?
N5 Ni2 O64 86.78(4) . . ?
N6 Ni2 O3 90.59(4) . . ?
N6 Ni2 O63 114.45(4) . . ?
N6 Ni2 O64 175.82(4) . . ?
N6 Ni2 N5 97.06(4) . . ?
Ni1 O1 H1 118.4(14) . . ?
C1 O1 Ni1 116.33(7) . . ?
C1 O1 H1 100.5(17) . . ?
Ni2 O3 H1 127.7(13) . . ?
C7 O3 Ni2 117.87(7) . . ?
C7 O3 H1 99.1(15) . . ?
C61 O61 Ni1 88.25(7) . . ?
C61 O62 Ni1 88.19(7) . . ?
C65 O63 Ni2 88.41(7) . . ?
C65 O64 Ni2 88.33(7) . . ?
C11 N1 Ni1 113.25(8) . . ?
C12 N1 Ni1 103.15(8) . . ?
C12 N1 C11 111.02(10) . . ?
C22 N1 Ni1 106.87(7) . . ?
C22 N1 C11 111.02(11) . . ?
C22 N1 C12 111.24(10) . . ?
C13 N2 Ni1 109.92(9) . . ?
C13 N2 C17 119.41(12) . . ?
C17 N2 Ni1 130.05(9) . . ?
C23 N3 Ni1 111.68(8) . . ?
C23 N3 C27 119.01(11) . . ?
C27 N3 Ni1 128.65(8) . . ?
C31 N4 Ni2 112.79(8) . . ?
C32 N4 Ni2 102.61(8) . . ?
C32 N4 C31 111.12(10) . . ?
C32 N4 C42 110.91(10) . . ?
C42 N4 Ni2 107.63(7) . . ?
C42 N4 C31 111.42(10) . . ?
C33 N5 Ni2 109.15(9) . . ?
C37 N5 Ni2 130.45(9) . . ?
C37 N5 C33 119.76(12) . . ?
C43 N6 Ni2 112.36(8) . . ?
C43 N6 C47 119.10(10) . . ?
C47 N6 Ni2 128.19(8) . . ?
O1 C1 C2 120.32(12) . . ?
O1 C1 C6 118.74(11) . . ?
C2 C1 C6 120.88(12) . . ?
C1 C2 C3 118.24(13) . . ?
C1 C2 C11 118.85(12) . . ?
C3 C2 C11 122.90(12) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.16(13) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.59(13) . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.04(13) . . ?
C6 C5 C10 118.19(13) . . ?
C10 C5 C4 123.76(13) . . ?
C1 C6 C7 119.74(12) . . ?
C5 C6 C1 120.05(12) . . ?
C5 C6 C7 120.18(13) . . ?
O3 C7 C6 118.45(11) . . ?
O3 C7 C8 120.99(12) . . ?
C8 C7 C6 120.56(12) . . ?
C7 C8 C9 118.40(13) . . ?
C7 C8 C31 118.57(12) . . ?
C9 C8 C31 122.96(12) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.02(13) . . ?
C10 C9 H9 119.0 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.57(13) . . ?
C9 C10 H10 119.7 . . ?
N1 C11 C2 111.96(10) . . ?
N1 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C2 C11 H11A 109.2 . . ?
C2 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
N1 C12 C13 110.21(10) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N2 C13 C12 116.05(11) . . ?
N2 C13 C14 121.89(13) . . ?
C14 C13 C12 122.06(12) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.70(13) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.45(13) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.42(14) . . ?
C17 C16 H16 120.3 . . ?
N2 C17 C16 121.09(13) . . ?
N2 C17 C18 117.50(12) . . ?
C16 C17 C18 121.38(13) . . ?
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 112.03(10) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
N3 C23 C22 116.55(11) . . ?
N3 C23 C24 122.75(11) . . ?
C24 C23 C22 120.59(11) . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.33(12) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.15(12) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.96(12) . . ?
C27 C26 H26 120.0 . . ?
N3 C27 C26 120.70(11) . . ?
N3 C27 C28 118.37(11) . . ?
C26 C27 C28 120.91(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 113.13(10) . . ?
N4 C31 H31A 109.0 . . ?
N4 C31 H31B 109.0 . . ?
C8 C31 H31A 109.0 . . ?
C8 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N4 C32 H32A 109.7 . . ?
N4 C32 H32B 109.7 . . ?
N4 C32 C33 109.73(10) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
N5 C33 C32 116.10(11) . . ?
N5 C33 C34 122.41(14) . . ?
C34 C33 C32 121.49(13) . . ?
C33 C34 H34 120.9 . . ?
C33 C34 C35 118.11(14) . . ?
C35 C34 H34 120.9 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.88(14) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.40(15) . . ?
C37 C36 H36 120.3 . . ?
N5 C37 C36 120.41(14) . . ?
N5 C37 C38 117.54(12) . . ?
C36 C37 C38 122.03(13) . . ?
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 109.3 . . ?
N4 C42 H42B 109.3 . . ?
N4 C42 C43 111.66(10) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
N6 C43 C42 117.01(10) . . ?
N6 C43 C44 122.65(11) . . ?
C44 C43 C42 120.31(11) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 118.42(12) . . ?
C45 C44 H44 120.8 . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 119.06(12) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.82(11) . . ?
C47 C46 H46 120.1 . . ?
N6 C47 C46 120.88(11) . . ?
N6 C47 C48 117.69(11) . . ?
C46 C47 C48 121.39(11) . . ?
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 C62 122.00(11) . . ?
O62 C61 O61 119.52(11) . . ?
O62 C61 C62 118.32(11) . . ?
C61 C62 H62A 107.6 . . ?
C61 C62 H62B 107.6 . . ?
C61 C62 C63 119.04(11) . . ?
H62A C62 H62B 107.0 . . ?
C63 C62 H62A 107.6 . . ?
C63 C62 H62B 107.6 . . ?
C62 C63 H63A 107.6 . . ?
C62 C63 H63B 107.6 . . ?
H63A C63 H63B 107.0 . . ?
C64 C63 C62 118.96(11) . . ?
C64 C63 H63A 107.6 . . ?
C64 C63 H63B 107.6 . . ?
C63 C64 H64A 107.8 . . ?
C63 C64 H64B 107.8 . . ?
H64A C64 H64B 107.1 . . ?
C65 C64 C63 118.06(11) . . ?
C65 C64 H64A 107.8 . . ?
C65 C64 H64B 107.8 . . ?
O63 C65 C64 121.65(11) . . ?
O64 C65 O63 119.71(11) . . ?
O64 C65 C64 118.62(11) . . ?
C102 C101 C106 114.65(11) . . ?
C102 C101 B1 123.80(10) . . ?
C106 C101 B1 121.54(11) . . ?
C101 C102 H102 118.5 . . ?
C103 C102 C101 123.05(12) . . ?
C103 C102 H102 118.5 . . ?
C102 C103 H103 119.8 . . ?
C104 C103 C102 120.31(13) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 H104 120.8 . . ?
C103 C104 C105 118.41(13) . . ?
C105 C104 H104 120.8 . . ?
C104 C105 H105 119.8 . . ?
C104 C105 C106 120.47(13) . . ?
C106 C105 H105 119.8 . . ?
C101 C106 H106 118.5 . . ?
C105 C106 C101 123.07(13) . . ?
C105 C106 H106 118.5 . . ?
C108 C107 B1 121.62(11) . . ?
C112 C107 C108 114.50(11) . . ?
C112 C107 B1 123.87(11) . . ?
C107 C108 H108 118.3 . . ?
C109 C108 C107 123.39(13) . . ?
C109 C108 H108 118.3 . . ?
C108 C109 H109 119.8 . . ?
C110 C109 C108 120.40(13) . . ?
C110 C109 H109 119.8 . . ?
C109 C110 H110 120.9 . . ?
C109 C110 C111 118.29(12) . . ?
C111 C110 H110 120.9 . . ?
C110 C111 H111 119.8 . . ?
C110 C111 C112 120.38(13) . . ?
C112 C111 H111 119.8 . . ?
C107 C112 C111 123.01(12) . . ?
C107 C112 H112 118.5 . . ?
C111 C112 H112 118.5 . . ?
C114 C113 B1 122.76(11) . . ?
C118 C113 C114 115.11(11) . . ?
C118 C113 B1 122.02(10) . . ?
C113 C114 H114 118.7 . . ?
C115 C114 C113 122.63(14) . . ?
C115 C114 H114 118.7 . . ?
C114 C115 H115 119.8 . . ?
C116 C115 C114 120.32(13) . . ?
C116 C115 H115 119.8 . . ?
C115 C116 H116 120.5 . . ?
C115 C116 C117 119.10(13) . . ?
C117 C116 H116 120.5 . . ?
C116 C117 H117 120.1 . . ?
C116 C117 C118 119.84(14) . . ?
C118 C117 H117 120.1 . . ?
C113 C118 H118 118.5 . . ?
C117 C118 C113 122.98(13) . . ?
C117 C118 H118 118.5 . . ?
C120 C119 B1 122.61(10) . . ?
C124 C119 C120 115.10(11) . . ?
C124 C119 B1 122.20(11) . . ?
C119 C120 H120 118.6 . . ?
C121 C120 C119 122.85(12) . . ?
C121 C120 H120 118.6 . . ?
C120 C121 H121 120.0 . . ?
C122 C121 C120 120.09(13) . . ?
C122 C121 H121 120.0 . . ?
C121 C122 H122 120.5 . . ?
C123 C122 C121 118.98(12) . . ?
C123 C122 H122 120.5 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 119.98(12) . . ?
C124 C123 H123 120.0 . . ?
C119 C124 H124 118.5 . . ?
C123 C124 C119 122.97(12) . . ?
C123 C124 H124 118.5 . . ?
C101 B1 C107 109.95(10) . . ?
C113 B1 C101 109.97(9) . . ?
C113 B1 C107 108.24(9) . . ?
C119 B1 C101 108.37(9) . . ?
C119 B1 C107 109.47(9) . . ?
C119 B1 C113 110.84(10) . . ?
N2S C3S C4S 179.02(18) . . ?
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 . . ?
N1S C1S C2S 178.86(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 . . ?
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 2.1027(9) . ?
Ni1 O61 2.0898(9) . ?
Ni1 O62 2.0932(9) . ?
Ni1 N1 2.0608(11) . ?
Ni1 N2 2.0924(11) . ?
Ni1 N3 2.0681(10) . ?
Ni2 O3 2.0780(9) . ?
Ni2 O63 2.0870(9) . ?
Ni2 O64 2.0940(9) . ?
Ni2 N4 2.0623(11) . ?
Ni2 N5 2.0882(11) . ?
Ni2 N6 2.0726(10) . ?
O1 H1 1.13(3) . ?
O1 C1 1.3490(15) . ?
O3 H1 1.31(3) . ?
O3 C7 1.3463(15) . ?
O61 C61 1.2692(15) . ?
O62 C61 1.2657(15) . ?
O63 C65 1.2711(15) . ?
O64 C65 1.2623(15) . ?
N1 C11 1.4882(17) . ?
N1 C12 1.4851(17) . ?
N1 C22 1.4838(16) . ?
N2 C13 1.3454(16) . ?
N2 C17 1.3463(18) . ?
N3 C23 1.3501(15) . ?
N3 C27 1.3529(15) . ?
N4 C31 1.4884(17) . ?
N4 C32 1.4745(17) . ?
N4 C42 1.4816(15) . ?
N5 C33 1.3488(17) . ?
N5 C37 1.3458(18) . ?
N6 C43 1.3441(15) . ?
N6 C47 1.3514(15) . ?
C1 C2 1.3889(18) . ?
C1 C6 1.4227(19) . ?
C2 C3 1.4133(19) . ?
C2 C11 1.501(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.426(2) . ?
C5 C6 1.4149(18) . ?
C5 C10 1.416(2) . ?
C6 C7 1.4312(18) . ?
C7 C8 1.3836(18) . ?
C8 C9 1.4147(19) . ?
C8 C31 1.5079(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.502(2) . ?
C13 C14 1.3934(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3947(19) . ?
C17 C18 1.489(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5075(17) . ?
C23 C24 1.3856(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.3866(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.3850(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.3925(18) . ?
C27 C28 1.4987(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 1.513(2) . ?
C33 C34 1.3805(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(2) . ?
C37 C38 1.495(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.5008(17) . ?
C43 C44 1.3902(17) . ?
C44 H44 0.9500 . ?
C44 C45 1.3847(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.3866(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.3919(17) . ?
C47 C48 1.4955(18) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C61 C62 1.5044(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.5293(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.5267(19) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.5053(17) . ?
C101 C102 1.4009(17) . ?
C101 C106 1.4093(17) . ?
C101 B1 1.6576(18) . ?
C102 H102 0.9500 . ?
C102 C103 1.4008(18) . ?
C103 H103 0.9500 . ?
C103 C104 1.3877(19) . ?
C104 H104 0.9500 . ?
C104 C105 1.389(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.3919(19) . ?
C106 H106 0.9500 . ?
C107 C108 1.4063(18) . ?
C107 C112 1.3990(17) . ?
C107 B1 1.6578(18) . ?
C108 H108 0.9500 . ?
C108 C109 1.3896(19) . ?
C109 H109 0.9500 . ?
C109 C110 1.385(2) . ?
C110 H110 0.9500 . ?
C110 C111 1.390(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.3993(18) . ?
C112 H112 0.9500 . ?
C113 C114 1.4081(17) . ?
C113 C118 1.4053(18) . ?
C113 B1 1.6485(18) . ?
C114 H114 0.9500 . ?
C114 C115 1.3971(19) . ?
C115 H115 0.9500 . ?
C115 C116 1.382(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.393(2) . ?
C117 H117 0.9500 . ?
C117 C118 1.3960(18) . ?
C118 H118 0.9500 . ?
C119 C120 1.4050(17) . ?
C119 C124 1.4026(16) . ?
C119 B1 1.6477(17) . ?
C120 H120 0.9500 . ?
C120 C121 1.3968(17) . ?
C121 H121 0.9500 . ?
C121 C122 1.389(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.387(2) . ?
C123 H123 0.9500 . ?
C123 C124 1.3988(18) . ?
C124 H124 0.9500 . ?
N2S C3S 1.137(2) . ?
C3S C4S 1.455(2) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
N1S C1S 1.140(2) . ?
C1S C2S 1.456(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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 51.37(14) . . . . ?
Ni1 O1 C1 C6 -125.75(10) . . . . ?
Ni1 O61 C61 O62 9.33(12) . . . . ?
Ni1 O61 C61 C62 -166.08(11) . . . . ?
Ni1 O62 C61 O61 -9.31(12) . . . . ?
Ni1 O62 C61 C62 166.26(10) . . . . ?
Ni1 N1 C11 C2 59.78(12) . . . . ?
Ni1 N1 C12 C13 -44.67(11) . . . . ?
Ni1 N1 C22 C23 -31.77(12) . . . . ?
Ni1 N2 C13 C12 9.72(13) . . . . ?
Ni1 N2 C13 C14 -169.95(10) . . . . ?
Ni1 N2 C17 C16 169.38(10) . . . . ?
Ni1 N2 C17 C18 -12.46(19) . . . . ?
Ni1 N3 C23 C22 -12.46(13) . . . . ?
Ni1 N3 C23 C24 171.35(9) . . . . ?
Ni1 N3 C27 C26 -172.37(9) . . . . ?
Ni1 N3 C27 C28 6.24(16) . . . . ?
Ni2 O3 C7 C6 -133.12(9) . . . . ?
Ni2 O3 C7 C8 46.91(14) . . . . ?
Ni2 O63 C65 O64 5.88(12) . . . . ?
Ni2 O63 C65 C64 -172.26(11) . . . . ?
Ni2 O64 C65 O63 -5.86(12) . . . . ?
Ni2 O64 C65 C64 172.34(10) . . . . ?
Ni2 N4 C31 C8 57.38(12) . . . . ?
Ni2 N4 C32 C33 -46.01(11) . . . . ?
Ni2 N4 C42 C43 -31.73(12) . . . . ?
Ni2 N5 C33 C32 10.49(13) . . . . ?
Ni2 N5 C33 C34 -169.59(11) . . . . ?
Ni2 N5 C37 C36 168.44(10) . . . . ?
Ni2 N5 C37 C38 -13.16(19) . . . . ?
Ni2 N6 C43 C42 -7.44(13) . . . . ?
Ni2 N6 C43 C44 174.77(9) . . . . ?
Ni2 N6 C47 C46 -175.45(9) . . . . ?
Ni2 N6 C47 C48 2.54(16) . . . . ?
O1 C1 C2 C3 -177.34(11) . . . . ?
O1 C1 C2 C11 1.38(18) . . . . ?
O1 C1 C6 C5 175.69(11) . . . . ?
O1 C1 C6 C7 -2.37(17) . . . . ?
O3 C7 C8 C9 -177.03(11) . . . . ?
O3 C7 C8 C31 5.81(17) . . . . ?
O61 C61 C62 C63 -14.21(18) . . . . ?
O62 C61 C62 C63 170.33(11) . . . . ?
N1 C12 C13 N2 24.22(15) . . . . ?
N1 C12 C13 C14 -156.11(12) . . . . ?
N1 C22 C23 N3 30.72(15) . . . . ?
N1 C22 C23 C24 -153.00(11) . . . . ?
N2 C13 C14 C15 -2.1(2) . . . . ?
N3 C23 C24 C25 2.44(18) . . . . ?
N4 C32 C33 N5 24.74(15) . . . . ?
N4 C32 C33 C34 -155.17(12) . . . . ?
N4 C42 C43 N6 27.00(15) . . . . ?
N4 C42 C43 C44 -155.15(11) . . . . ?
N5 C33 C34 C35 -1.4(2) . . . . ?
N6 C43 C44 C45 1.35(18) . . . . ?
C1 C2 C3 C4 0.78(19) . . . . ?
C1 C2 C11 N1 -64.26(15) . . . . ?
C1 C6 C7 O3 -5.34(17) . . . . ?
C1 C6 C7 C8 174.63(11) . . . . ?
C2 C1 C6 C5 -1.42(18) . . . . ?
C2 C1 C6 C7 -179.48(11) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C3 C2 C11 N1 114.39(14) . . . . ?
C3 C4 C5 C6 -2.11(19) . . . . ?
C3 C4 C5 C10 176.75(13) . . . . ?
C4 C5 C6 C1 2.58(17) . . . . ?
C4 C5 C6 C7 -179.38(11) . . . . ?
C4 C5 C10 C9 -178.53(12) . . . . ?
C5 C6 C7 O3 176.60(11) . . . . ?
C5 C6 C7 C8 -3.43(18) . . . . ?
C6 C1 C2 C3 -0.28(18) . . . . ?
C6 C1 C2 C11 178.44(11) . . . . ?
C6 C5 C10 C9 0.34(19) . . . . ?
C6 C7 C8 C9 3.00(18) . . . . ?
C6 C7 C8 C31 -174.16(11) . . . . ?
C7 C8 C9 C10 -0.96(19) . . . . ?
C7 C8 C31 N4 -65.15(15) . . . . ?
C8 C9 C10 C5 -0.7(2) . . . . ?
C9 C8 C31 N4 117.83(13) . . . . ?
C10 C5 C6 C1 -176.36(11) . . . . ?
C10 C5 C6 C7 1.69(18) . . . . ?
C11 N1 C12 C13 -166.27(10) . . . . ?
C11 N1 C22 C23 92.17(12) . . . . ?
C11 C2 C3 C4 -177.88(12) . . . . ?
C12 N1 C11 C2 175.27(11) . . . . ?
C12 N1 C22 C23 -143.66(11) . . . . ?
C12 C13 C14 C15 178.22(12) . . . . ?
C13 N2 C17 C16 -0.61(19) . . . . ?
C13 N2 C17 C18 177.54(13) . . . . ?
C13 C14 C15 C16 1.0(2) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 N2 -0.4(2) . . . . ?
C15 C16 C17 C18 -178.53(14) . . . . ?
C17 N2 C13 C12 -178.41(11) . . . . ?
C17 N2 C13 C14 1.92(19) . . . . ?
C22 N1 C11 C2 -60.44(13) . . . . ?
C22 N1 C12 C13 69.57(13) . . . . ?
C22 C23 C24 C25 -173.59(12) . . . . ?
C23 N3 C27 C26 -2.48(17) . . . . ?
C23 N3 C27 C28 176.12(11) . . . . ?
C23 C24 C25 C26 -2.06(19) . . . . ?
C24 C25 C26 C27 -0.5(2) . . . . ?
C25 C26 C27 N3 2.80(19) . . . . ?
C25 C26 C27 C28 -175.76(12) . . . . ?
C27 N3 C23 C22 176.03(10) . . . . ?
C27 N3 C23 C24 -0.16(17) . . . . ?
C31 N4 C32 C33 -166.80(10) . . . . ?
C31 N4 C42 C43 92.42(12) . . . . ?
C31 C8 C9 C10 176.07(12) . . . . ?
C32 N4 C31 C8 171.97(11) . . . . ?
C32 N4 C42 C43 -143.24(11) . . . . ?
C32 C33 C34 C35 178.50(13) . . . . ?
C33 N5 C37 C36 -1.37(19) . . . . ?
C33 N5 C37 C38 177.03(12) . . . . ?
C33 C34 C35 C36 -0.2(2) . . . . ?
C34 C35 C36 C37 1.0(2) . . . . ?
C35 C36 C37 N5 -0.2(2) . . . . ?
C35 C36 C37 C38 -178.52(14) . . . . ?
C37 N5 C33 C32 -177.70(11) . . . . ?
C37 N5 C33 C34 2.21(19) . . . . ?
C42 N4 C31 C8 -63.80(13) . . . . ?
C42 N4 C32 C33 68.68(13) . . . . ?
C42 C43 C44 C45 -176.37(11) . . . . ?
C43 N6 C47 C46 -2.81(17) . . . . ?
C43 N6 C47 C48 175.17(11) . . . . ?
C43 C44 C45 C46 -1.91(18) . . . . ?
C44 C45 C46 C47 0.20(19) . . . . ?
C45 C46 C47 N6 2.22(18) . . . . ?
C45 C46 C47 C48 -175.69(12) . . . . ?
C47 N6 C43 C42 178.82(10) . . . . ?
C47 N6 C43 C44 1.02(17) . . . . ?
C61 C62 C63 C64 48.16(17) . . . . ?
C62 C63 C64 C65 48.72(17) . . . . ?
C63 C64 C65 O63 -0.32(18) . . . . ?
C63 C64 C65 O64 -178.48(11) . . . . ?
C101 C102 C103 C104 0.2(2) . . . . ?
C102 C101 C106 C105 2.1(2) . . . . ?
C102 C101 B1 C107 -144.20(11) . . . . ?
C102 C101 B1 C113 96.71(13) . . . . ?
C102 C101 B1 C119 -24.59(15) . . . . ?
C102 C103 C104 C105 1.1(2) . . . . ?
C103 C104 C105 C106 -0.8(2) . . . . ?
C104 C105 C106 C101 -0.9(2) . . . . ?
C106 C101 C102 C103 -1.75(18) . . . . ?
C106 C101 B1 C107 36.60(15) . . . . ?
C106 C101 B1 C113 -82.49(14) . . . . ?
C106 C101 B1 C119 156.21(11) . . . . ?
C107 C108 C109 C110 0.0(2) . . . . ?
C108 C107 C112 C111 -1.47(18) . . . . ?
C108 C107 B1 C101 31.47(15) . . . . ?
C108 C107 B1 C113 151.62(11) . . . . ?
C108 C107 B1 C119 -87.47(14) . . . . ?
C108 C109 C110 C111 -1.3(2) . . . . ?
C109 C110 C111 C112 1.1(2) . . . . ?
C110 C111 C112 C107 0.3(2) . . . . ?
C112 C107 C108 C109 1.32(19) . . . . ?
C112 C107 B1 C101 -150.11(11) . . . . ?
C112 C107 B1 C113 -29.97(15) . . . . ?
C112 C107 B1 C119 90.94(13) . . . . ?
C113 C114 C115 C116 -1.3(2) . . . . ?
C114 C113 C118 C117 0.93(18) . . . . ?
C114 C113 B1 C101 21.65(15) . . . . ?
C114 C113 B1 C107 -98.48(13) . . . . ?
C114 C113 B1 C119 141.46(11) . . . . ?
C114 C115 C116 C117 0.8(2) . . . . ?
C115 C116 C117 C118 0.5(2) . . . . ?
C116 C117 C118 C113 -1.4(2) . . . . ?
C118 C113 C114 C115 0.43(18) . . . . ?
C118 C113 B1 C101 -162.48(11) . . . . ?
C118 C113 B1 C107 77.39(14) . . . . ?
C118 C113 B1 C119 -42.67(14) . . . . ?
C119 C120 C121 C122 -1.4(2) . . . . ?
C120 C119 C124 C123 1.34(18) . . . . ?
C120 C119 B1 C101 80.02(14) . . . . ?
C120 C119 B1 C107 -160.07(11) . . . . ?
C120 C119 B1 C113 -40.75(15) . . . . ?
C120 C121 C122 C123 1.1(2) . . . . ?
C121 C122 C123 C124 0.5(2) . . . . ?
C122 C123 C124 C119 -1.7(2) . . . . ?
C124 C119 C120 C121 0.24(18) . . . . ?
C124 C119 B1 C101 -96.32(13) . . . . ?
C124 C119 B1 C107 23.59(15) . . . . ?
C124 C119 B1 C113 142.91(11) . . . . ?
B1 C101 C102 C103 179.00(12) . . . . ?
B1 C101 C106 C105 -178.66(13) . . . . ?
B1 C107 C108 C109 179.88(13) . . . . ?
B1 C107 C112 C111 -179.98(12) . . . . ?
B1 C113 C114 C115 176.57(11) . . . . ?
B1 C113 C118 C117 -175.23(12) . . . . ?
B1 C119 C120 C121 -176.34(11) . . . . ?
B1 C119 C124 C123 177.94(11) . . . . ?
