#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:33:04 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/07/7250703.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_7250703
loop_
_publ_author_name
'Gu, Yu-Hao'
'Xu, Xinyu'
'Zhu, Chenyu'
'Luo, Rengan'
'Yuan, Shuai'
_publ_section_title
;
 Stepwise assembly of Ni--N2S2 catalytic sites and porphyrin
 photosensitizers in a metal--organic framework for bioinspired
 photocatalysis
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5841
_journal_page_last               5847
_journal_paper_doi               10.1039/D5CE00634A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C18 H14 N6 Ni O4 S2, 2(C6 H16 N), 2(C2 H3 N)'
_chemical_formula_sum            'C34 H52 N10 Ni O4 S2'
_chemical_formula_weight         787.68
_chemical_name_systematic        Ni-TSC-COOH
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-24 deposited with the CCDC.	2025-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.017(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5393(6)
_cell_length_b                   7.7694(3)
_cell_length_c                   17.4897(8)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      29.997
_cell_measurement_theta_min      2.334
_cell_volume                     1970.81(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49886
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.059
_diffrn_reflns_theta_min         1.888
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.9071.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.501(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         11306
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0636P)²+1.1449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                10049
_reflns_number_total             11306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00634a2.cif
_cod_data_source_block           Ni_TSC_COOH
_cod_depositor_comments          'Adding full bibliography for 7250703.cif.'
_cod_database_code               7250703
_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   0.892
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.499(15)
 0.501(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Sof(H8B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 1-FVAR(1)
 Sof(H8A)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N7(H7A), N8(H8B), N8(H8A)
4.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C25A(H25C,
 H25D), C27(H27A,H27B), C29(H29A,H29B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17)
4.d X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N6(H6A,H6B)
4.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C26A(H26D,H26E,H26F), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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 0.44770(3) 0.45852(6) 0.51927(3) 0.01939(11) Uani 1 1 d . . . . .
S1 S 0.46940(6) 0.58311(16) 0.41118(6) 0.0295(2) Uani 1 1 d . . . . .
S2 S 0.42599(6) 0.33949(15) 0.62889(6) 0.0280(2) Uani 1 1 d . . . . .
O1 O 1.0652(2) 0.3511(4) 0.6691(2) 0.0371(8) Uani 1 1 d . . . . .
O2 O 1.0215(2) 0.1477(4) 0.74952(17) 0.0277(6) Uani 1 1 d . . . . .
O3 O -0.11938(19) 0.8476(4) 0.30666(18) 0.0275(6) Uani 1 1 d . . . . .
O4 O -0.1697(2) 0.6451(5) 0.3837(2) 0.0441(9) Uani 1 1 d . . . . .
N1 N 0.5808(2) 0.4352(4) 0.5299(2) 0.0197(7) Uani 1 1 d . . . . .
N2 N 0.6366(2) 0.5139(5) 0.4796(2) 0.0245(7) Uani 1 1 d . . . . .
N3 N 0.6342(2) 0.6693(5) 0.3687(2) 0.0280(8) Uani 1 1 d . . . . .
H3A H 0.694810 0.672328 0.372629 0.034 Uiso 1 1 calc R U . . .
H3B H 0.603441 0.719704 0.329745 0.034 Uiso 1 1 calc R U . . .
N4 N 0.3145(2) 0.4864(5) 0.5097(2) 0.0234(7) Uani 1 1 d . . . . .
N5 N 0.2610(3) 0.4437(5) 0.5688(2) 0.0264(8) Uani 1 1 d . . . . .
N6 N 0.2630(2) 0.3196(6) 0.6865(2) 0.0338(9) Uani 1 1 d . . . . .
H6A H 0.203017 0.334682 0.686684 0.041 Uiso 1 1 calc R U . . .
H6B H 0.293447 0.270397 0.725949 0.041 Uiso 1 1 calc R U . . .
C1 C 0.5890(3) 0.5887(5) 0.4216(2) 0.0210(7) Uani 1 1 d . . . . .
C2 C 0.6254(3) 0.3512(6) 0.5852(2) 0.0247(8) Uani 1 1 d . . . . .
H2 H 0.586783 0.292488 0.618203 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7239(3) 0.3306(5) 0.6057(2) 0.0216(7) Uani 1 1 d . . . . .
C4 C 0.7442(3) 0.2437(6) 0.6756(2) 0.0239(8) Uani 1 1 d . . . . .
H4 H 0.694971 0.201241 0.703147 0.029 Uiso 1 1 calc R U . . .
C5 C 0.8342(3) 0.2186(6) 0.7051(2) 0.0252(8) Uani 1 1 d . . . . .
H5 H 0.846210 0.160669 0.752557 0.030 Uiso 1 1 calc R U . . .
C6 C 0.9067(3) 0.2786(5) 0.6648(2) 0.0215(7) Uani 1 1 d . . . . .
C7 C 0.8879(3) 0.3585(5) 0.5950(3) 0.0269(8) Uani 1 1 d . . . . .
H7 H 0.937745 0.397295 0.567203 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7979(3) 0.3840(5) 0.5641(2) 0.0244(8) Uani 1 1 d . . . . .
H8 H 0.786798 0.437097 0.515434 0.029 Uiso 1 1 calc R U . . .
C9 C 1.0059(3) 0.2584(5) 0.6967(2) 0.0234(8) Uani 1 1 d . . . . .
C10 C 0.3077(3) 0.3711(6) 0.6266(2) 0.0229(8) Uani 1 1 d . . . . .
C11 C 0.2699(3) 0.5476(6) 0.4503(3) 0.0285(9) Uani 1 1 d . . . . .
H11 H 0.307838 0.574701 0.409954 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1714(3) 0.5848(5) 0.4318(2) 0.0226(8) Uani 1 1 d . . . . .
C13 C 0.0996(3) 0.5699(6) 0.4812(2) 0.0241(8) Uani 1 1 d . . . . .
H13 H 0.111685 0.526937 0.531750 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0110(3) 0.6186(6) 0.4554(2) 0.0232(7) Uani 1 1 d . . . . .
H14 H -0.037020 0.608734 0.489265 0.028 Uiso 1 1 calc R U . . .
C15 C -0.0100(2) 0.6815(5) 0.3817(2) 0.0202(7) Uani 1 1 d . . . . .
C16 C 0.0610(3) 0.6913(6) 0.3320(2) 0.0250(8) Uani 1 1 d . . . . .
H16 H 0.048267 0.730357 0.280890 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1496(3) 0.6443(6) 0.3569(2) 0.0267(8) Uani 1 1 d . . . . .
H17 H 0.197163 0.652421 0.322517 0.032 Uiso 1 1 calc R U . . .
C18 C -0.1076(3) 0.7283(6) 0.3550(2) 0.0214(7) Uani 1 1 d . . . . .
N7 N 1.0794(3) -0.1688(5) 0.7153(3) 0.0402(9) Uani 1 1 d . . . . .
H7A H 1.060526 -0.050894 0.731013 0.048 Uiso 1 1 calc R U . . .
C19 C 1.1577(5) -0.1494(9) 0.6633(4) 0.0593(16) Uani 1 1 d . . . . .
H19A H 1.211438 -0.099374 0.693409 0.071 Uiso 1 1 calc R U . . .
H19B H 1.175851 -0.265309 0.646225 0.071 Uiso 1 1 calc R U . . .
C20 C 1.1365(6) -0.0405(9) 0.5945(4) 0.0660(19) Uani 1 1 d . . . . .
H20A H 1.083690 -0.089039 0.563914 0.099 Uiso 1 1 calc R U . . .
H20B H 1.190161 -0.036969 0.563642 0.099 Uiso 1 1 calc R U . . .
H20C H 1.121568 0.076488 0.610606 0.099 Uiso 1 1 calc R U . . .
C21 C 1.1118(5) -0.2652(8) 0.7864(4) 0.0591(16) Uani 1 1 d . . . . .
H21A H 1.148688 -0.365778 0.772014 0.071 Uiso 1 1 calc R U . . .
H21B H 1.057659 -0.308523 0.811805 0.071 Uiso 1 1 calc R U . . .
C22 C 1.1702(5) -0.1524(9) 0.8425(4) 0.0635(17) Uani 1 1 d . . . . .
H22A H 1.223246 -0.107554 0.817227 0.095 Uiso 1 1 calc R U . . .
H22B H 1.191869 -0.221082 0.887177 0.095 Uiso 1 1 calc R U . . .
H22C H 1.132777 -0.056198 0.859114 0.095 Uiso 1 1 calc R U . . .
C23 C 0.9970(5) -0.2523(8) 0.6723(4) 0.0528(15) Uani 1 1 d . . . . .
H23A H 1.013477 -0.370764 0.657517 0.063 Uiso 1 1 calc R U . . .
H23B H 0.980568 -0.186556 0.624864 0.063 Uiso 1 1 calc R U . . .
C24 C 0.9140(5) -0.2587(9) 0.7211(5) 0.0602(16) Uani 1 1 d . . . . .
H24A H 0.859159 -0.293927 0.689052 0.090 Uiso 1 1 calc R U . . .
H24B H 0.903694 -0.144533 0.742678 0.090 Uiso 1 1 calc R U . . .
H24C H 0.925689 -0.341898 0.762745 0.090 Uiso 1 1 calc R U . . .
N8 N 0.4843(3) 0.8648(5) 0.7851(3) 0.0421(10) Uani 1 1 d . . . . .
H8B H 0.453709 0.979154 0.790091 0.051 Uiso 0.512(18) 1 calc R U P A 2
H8A H 0.453707 0.979162 0.790060 0.051 Uiso 0.488(18) 1 calc R U P A 1
C25 C 0.4824(19) 0.775(2) 0.8649(12) 0.061(5) Uani 0.512(18) 1 d . . P A 2
H25A H 0.469161 0.652377 0.853120 0.073 Uiso 0.512(18) 1 calc R U P A 2
H25B H 0.546989 0.778446 0.886925 0.073 Uiso 0.512(18) 1 calc R U P A 2
C25A C 0.5204(13) 0.814(3) 0.8639(12) 0.053(5) Uani 0.488(18) 1 d . . P A 1
H25C H 0.484633 0.708741 0.872897 0.064 Uiso 0.488(18) 1 calc R U P A 1
H25D H 0.583165 0.772876 0.855069 0.064 Uiso 0.488(18) 1 calc R U P A 1
C26 C 0.4394(10) 0.8064(17) 0.9141(7) 0.058(4) Uani 0.512(18) 1 d . . P A 2
H26A H 0.381892 0.861461 0.894530 0.087 Uiso 0.512(18) 1 calc R U P A 2
H26B H 0.473736 0.885001 0.949501 0.087 Uiso 0.512(18) 1 calc R U P A 2
H26C H 0.425303 0.700330 0.941252 0.087 Uiso 0.512(18) 1 calc R U P A 2
C26A C 0.5307(12) 0.8722(17) 0.9253(8) 0.059(4) Uani 0.488(18) 1 d . . P A 1
H26D H 0.596015 0.865104 0.943231 0.088 Uiso 0.488(18) 1 calc R U P A 1
H26E H 0.493757 0.807241 0.960099 0.088 Uiso 0.488(18) 1 calc R U P A 1
H26F H 0.511163 0.992904 0.924209 0.088 Uiso 0.488(18) 1 calc R U P A 1
C27 C 0.5723(4) 0.8981(7) 0.7479(4) 0.0444(12) Uani 1 1 d . . . . .
H27A H 0.613505 0.967604 0.783182 0.053 Uiso 1 1 calc R U . . .
H27B H 0.558252 0.966945 0.700904 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6233(5) 0.7352(9) 0.7266(5) 0.0657(18) Uani 1 1 d . . . . .
H28A H 0.586738 0.673481 0.686187 0.099 Uiso 1 1 calc R U . . .
H28B H 0.632823 0.661183 0.771829 0.099 Uiso 1 1 calc R U . . .
H28C H 0.683194 0.766506 0.708139 0.099 Uiso 1 1 calc R U . . .
C29 C 0.4189(4) 0.7559(7) 0.7372(4) 0.0499(14) Uani 1 1 d . . . . .
H29A H 0.360817 0.744886 0.763242 0.060 Uiso 1 1 calc R U . . .
H29B H 0.445496 0.639263 0.733199 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3970(4) 0.8254(8) 0.6581(4) 0.0542(15) Uani 1 1 d . . . . .
H30A H 0.452572 0.822691 0.629503 0.081 Uiso 1 1 calc R U . . .
H30B H 0.375096 0.944327 0.661393 0.081 Uiso 1 1 calc R U . . .
H30C H 0.348874 0.754685 0.631536 0.081 Uiso 1 1 calc R U . . .
N9 N 0.2615(6) 0.0456(16) 0.3720(7) 0.125(4) Uani 1 1 d . . . . .
C31 C 0.3283(6) 0.0435(10) 0.4044(4) 0.0662(19) Uani 1 1 d . . . . .
C32 C 0.4200(8) 0.0428(13) 0.4400(8) 0.121(5) Uani 1 1 d . . . . .
H32A H 0.464252 0.026005 0.400857 0.182 Uiso 1 1 calc R U . . .
H32B H 0.426262 -0.051079 0.477432 0.182 Uiso 1 1 calc R U . . .
H32C H 0.432374 0.152882 0.466060 0.182 Uiso 1 1 calc R U . . .
N10 N 0.5999(5) -0.0575(8) 0.5530(4) 0.0691(16) Uani 1 1 d . . . . .
C33 C 0.6743(5) -0.0788(8) 0.5400(3) 0.0485(13) Uani 1 1 d . . . . .
C34 C 0.7690(5) -0.1068(10) 0.5250(5) 0.0692(19) Uani 1 1 d . . . . .
H34A H 0.803754 0.000387 0.533620 0.104 Uiso 1 1 calc R U . . .
H34B H 0.772617 -0.143698 0.471732 0.104 Uiso 1 1 calc R U . . .
H34C H 0.795354 -0.196229 0.559500 0.104 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S1 Ni1 S2 178.66(5) . . ?
N1 Ni1 S1 85.43(11) . . ?
N1 Ni1 S2 94.65(11) . . ?
N1 Ni1 N4 178.82(18) . . ?
N4 Ni1 S1 94.58(12) . . ?
N4 Ni1 S2 85.31(12) . . ?
C1 S1 Ni1 97.24(14) . . ?
C10 S2 Ni1 97.15(15) . . ?
N2 N1 Ni1 121.6(3) . . ?
C2 N1 Ni1 124.1(3) . . ?
C2 N1 N2 114.3(4) . . ?
C1 N2 N1 112.7(3) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N5 N4 Ni1 121.3(3) . . ?
C11 N4 Ni1 123.9(3) . . ?
C11 N4 N5 114.7(4) . . ?
C10 N5 N4 113.3(4) . . ?
H6A N6 H6B 120.0 . . ?
C10 N6 H6A 120.0 . . ?
C10 N6 H6B 120.0 . . ?
N2 C1 S1 122.4(3) . . ?
N2 C1 N3 119.0(4) . . ?
N3 C1 S1 118.7(3) . . ?
N1 C2 H2 114.1 . . ?
N1 C2 C3 131.8(4) . . ?
C3 C2 H2 114.1 . . ?
C4 C3 C2 114.1(3) . . ?
C8 C3 C2 127.9(4) . . ?
C8 C3 C4 118.0(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(4) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C9 121.0(4) . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 C9 119.7(4) . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.0(4) . . ?
C8 C7 H7 119.0 . . ?
C3 C8 H8 120.3 . . ?
C7 C8 C3 119.3(4) . . ?
C7 C8 H8 120.3 . . ?
O1 C9 O2 125.4(4) . . ?
O1 C9 C6 117.6(4) . . ?
O2 C9 C6 117.0(4) . . ?
N5 C10 S2 122.7(3) . . ?
N5 C10 N6 118.9(4) . . ?
N6 C10 S2 118.5(3) . . ?
N4 C11 H11 113.5 . . ?
N4 C11 C12 133.1(4) . . ?
C12 C11 H11 113.5 . . ?
C13 C12 C11 126.8(4) . . ?
C17 C12 C11 115.0(4) . . ?
C17 C12 C13 118.2(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.4(4) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C16 118.0(3) . . ?
C14 C15 C18 120.9(3) . . ?
C16 C15 C18 121.0(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.1 . . ?
C16 C17 C12 121.8(4) . . ?
C16 C17 H17 119.1 . . ?
O3 C18 C15 117.8(3) . . ?
O4 C18 O3 125.9(4) . . ?
O4 C18 C15 116.3(4) . . ?
C19 N7 H7A 107.8 . . ?
C19 N7 C23 110.3(5) . . ?
C21 N7 H7A 107.8 . . ?
C21 N7 C19 110.0(5) . . ?
C21 N7 C23 112.9(5) . . ?
C23 N7 H7A 107.8 . . ?
N7 C19 H19A 108.6 . . ?
N7 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 N7 114.8(6) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 H21A 109.2 . . ?
N7 C21 H21B 109.2 . . ?
N7 C21 C22 112.0(5) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 109.3 . . ?
N7 C23 H23B 109.3 . . ?
N7 C23 C24 111.5(5) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 N8 H8B 106.5 . . ?
C25A N8 H8A 106.5 . . ?
C25A N8 C27 101.0(8) . . ?
C27 N8 H8B 106.5 . . ?
C27 N8 H8A 106.5 . . ?
C27 N8 C25 122.3(11) . . ?
C29 N8 H8B 106.5 . . ?
C29 N8 H8A 106.5 . . ?
C29 N8 C25 101.4(11) . . ?
C29 N8 C25A 122.7(11) . . ?
C29 N8 C27 112.7(4) . . ?
N8 C25 H25A 105.0 . . ?
N8 C25 H25B 105.0 . . ?
H25A C25 H25B 105.9 . . ?
C26 C25 N8 129.1(16) . . ?
C26 C25 H25A 105.0 . . ?
C26 C25 H25B 105.0 . . ?
N8 C25A H25C 102.1 . . ?
N8 C25A H25D 102.1 . . ?
H25C C25A H25D 104.8 . . ?
C26A C25A N8 140(2) . . ?
C26A C25A H25C 102.1 . . ?
C26A C25A H25D 102.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N8 C27 H27A 108.7 . . ?
N8 C27 H27B 108.7 . . ?
N8 C27 C28 114.1(5) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
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 . . ?
N8 C29 H29A 108.8 . . ?
N8 C29 H29B 108.8 . . ?
N8 C29 C30 113.7(5) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N9 C31 C32 174.5(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N10 C33 C34 178.9(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 S1 2.1665(11) . ?
Ni1 S2 2.1715(11) . ?
Ni1 N1 1.940(3) . ?
Ni1 N4 1.944(4) . ?
S1 C1 1.736(4) . ?
S2 C10 1.735(4) . ?
O1 C9 1.246(5) . ?
O2 C9 1.272(5) . ?
O3 C18 1.257(5) . ?
O4 C18 1.244(5) . ?
N1 N2 1.380(5) . ?
N1 C2 1.300(5) . ?
N2 C1 1.323(5) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C1 1.328(5) . ?
N4 N5 1.378(6) . ?
N4 C11 1.276(6) . ?
N5 C10 1.306(6) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C10 1.333(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.462(5) . ?
C3 C4 1.408(5) . ?
C3 C8 1.403(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(6) . ?
C6 C7 1.379(6) . ?
C6 C9 1.516(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(5) . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.475(5) . ?
C12 C13 1.406(5) . ?
C12 C17 1.403(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(5) . ?
C15 C16 1.398(5) . ?
C15 C18 1.507(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
N7 H7A 1.0000 . ?
N7 C19 1.514(8) . ?
N7 C21 1.498(7) . ?
N7 C23 1.515(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.486(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.528(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.527(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N8 H8B 1.0000 . ?
N8 H8A 1.0000 . ?
N8 C25 1.563(18) . ?
N8 C25A 1.49(2) . ?
N8 C27 1.498(7) . ?
N8 C29 1.487(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.13(2) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.16(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.500(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N9 C31 1.089(11) . ?
C31 C32 1.432(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N10 C33 1.133(8) . ?
C33 C34 1.437(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 S1 C1 N2 5.9(4) . . . . ?
Ni1 S1 C1 N3 -175.0(3) . . . . ?
Ni1 S2 C10 N5 1.6(4) . . . . ?
Ni1 S2 C10 N6 -178.2(3) . . . . ?
Ni1 N1 N2 C1 -6.2(5) . . . . ?
Ni1 N1 C2 C3 -174.8(4) . . . . ?
Ni1 N4 N5 C10 -5.6(5) . . . . ?
Ni1 N4 C11 C12 -177.7(4) . . . . ?
N1 N2 C1 S1 -0.8(5) . . . . ?
N1 N2 C1 N3 -180.0(4) . . . . ?
N1 C2 C3 C4 173.2(5) . . . . ?
N1 C2 C3 C8 -7.8(8) . . . . ?
N2 N1 C2 C3 3.0(7) . . . . ?
N4 N5 C10 S2 2.1(6) . . . . ?
N4 N5 C10 N6 -178.2(4) . . . . ?
N4 C11 C12 C13 4.7(8) . . . . ?
N4 C11 C12 C17 -176.6(5) . . . . ?
N5 N4 C11 C12 0.8(8) . . . . ?
C2 N1 N2 C1 175.9(4) . . . . ?
C2 C3 C4 C5 -177.6(4) . . . . ?
C2 C3 C8 C7 177.4(4) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C3 C8 C7 -3.6(6) . . . . ?
C4 C5 C6 C7 -1.6(6) . . . . ?
C4 C5 C6 C9 178.0(4) . . . . ?
C5 C6 C7 C8 1.3(6) . . . . ?
C5 C6 C9 O1 -161.9(4) . . . . ?
C5 C6 C9 O2 18.1(6) . . . . ?
C6 C7 C8 C3 1.4(7) . . . . ?
C7 C6 C9 O1 17.7(6) . . . . ?
C7 C6 C9 O2 -162.2(4) . . . . ?
C8 C3 C4 C5 3.3(6) . . . . ?
C9 C6 C7 C8 -178.4(4) . . . . ?
C11 N4 N5 C10 175.8(4) . . . . ?
C11 C12 C13 C14 176.8(4) . . . . ?
C11 C12 C17 C16 -177.3(4) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C13 C12 C17 C16 1.5(7) . . . . ?
C13 C14 C15 C16 1.6(6) . . . . ?
C13 C14 C15 C18 178.2(4) . . . . ?
C14 C15 C16 C17 -1.9(6) . . . . ?
C14 C15 C18 O3 149.2(4) . . . . ?
C14 C15 C18 O4 -30.3(6) . . . . ?
C15 C16 C17 C12 0.4(7) . . . . ?
C16 C15 C18 O3 -34.3(6) . . . . ?
C16 C15 C18 O4 146.3(4) . . . . ?
C17 C12 C13 C14 -1.8(6) . . . . ?
C18 C15 C16 C17 -178.6(4) . . . . ?
C19 N7 C21 C22 76.3(7) . . . . ?
C19 N7 C23 C24 -174.8(5) . . . . ?
C21 N7 C19 C20 -174.1(5) . . . . ?
C21 N7 C23 C24 61.7(7) . . . . ?
C23 N7 C19 C20 60.8(7) . . . . ?
C23 N7 C21 C22 -160.1(6) . . . . ?
C25 N8 C27 C28 64.6(12) . . . . ?
C25 N8 C29 C30 172.6(9) . . . . ?
C25A N8 C27 C28 76.1(11) . . . . ?
C25A N8 C29 C30 -175.9(9) . . . . ?
C27 N8 C25 C26 139(3) . . . . ?
C27 N8 C25A C26A 102(3) . . . . ?
C27 N8 C29 C30 -54.9(6) . . . . ?
C29 N8 C25 C26 -95(3) . . . . ?
C29 N8 C25A C26A -132(3) . . . . ?
C29 N8 C27 C28 -56.6(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.499(15)
2 0.501(15)
