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#$Date: 2024-08-05 22:05:10 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716563.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_7716563
loop_
_publ_author_name
'Bag, Jayanta'
'Das, Surajit'
'Pal, Kuntal'
_publ_section_title
;
 Terminal {Ni(II)-SH} complex promoted anaerobic catalytic sulfur atom
 transfer reaction: implication to the sulfide oxidase function of
 Cu/Zn-superoxide dismutase.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12773
_journal_page_last               12782
_journal_paper_doi               10.1039/d4dt01364f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C14 H12 N Ni O2 S2, C8 H20 N'
_chemical_formula_sum            'C22 H32 N2 Ni O2 S2'
_chemical_formula_weight         479.31
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2j6h7h
_audit_creation_date             2024-01-31
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-31 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.0510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1809(5)
_cell_length_b                   16.6895(4)
_cell_length_c                   16.4020(4)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    115.0
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      3.73
_cell_volume                     4599.5(2)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      115.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65578
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        66.681
_diffrn_reflns_theta_max         66.681
_diffrn_reflns_theta_min         3.733
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.070
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1281 before and 0.0826 after correction.
The Ratio of minimum to maximum transmission is 0.7237.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0558
_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)+(0.0338P)²+9.2268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7297
_reflns_number_total             7939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01364f2.cif
_cod_data_source_block           3OMe
_cod_depositor_comments
'Adding full bibliography for 7716561--7716564.cif.'
_cod_database_code               7716563
_shelx_shelxl_version_number     2016/6
_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   0.514
_shelx_estimated_absorpt_t_min   0.450
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C43) = Uanis(C44)
Uanis(C37A) = Uanis(C38)
2. Others
 Fixed Sof: H40D(0.5) H40E(0.5) H40F(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5)
 C37A(0.5) H37C(0.5) H37D(0.5) C38A(0.5) H38D(0.5) H38E(0.5) H38F(0.5)
 C39A(0.5) H39C(0.5) H39D(0.5) C41A(0.5) H41C(0.5) H41D(0.5) C42A(0.5)
 H42D(0.5) H42E(0.5) H42F(0.5) C43A(0.5) H43C(0.5) H43D(0.5) C44A(0.5)
 H44D(0.5) H44E(0.5) H44F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,
 H37B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B), C37A(H37C,H37D),
 C39A(H39C,H39D), C41A(H41C,H41D), C43A(H43C,H43D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C16(H16),
  C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C40(H40D,H40E,H40F), C38(H38A,
 H38B,H38C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C38A(H38D,H38E,H38F),
 C42A(H42D,H42E,H42F), C44A(H44D,H44E,H44F)
3.d Idealised tetrahedral OH refined as rotating group:
 S2(H2), S4(H4A)
;
_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 0.58443(3) 0.03003(3) 0.23398(3) 0.01539(14) Uani 1 1 d . . . . .
S1 S 0.55706(5) 0.04647(5) 0.10174(5) 0.02145(18) Uani 1 1 d . . . . .
S2 S 0.46805(5) 0.08279(5) 0.24000(5) 0.02432(19) Uani 1 1 d . . . . .
H2 H 0.431655 0.096788 0.170720 0.036 Uiso 1 1 calc R U . . .
O1 O 0.59843(12) 0.01684(13) 0.34905(12) 0.0194(5) Uani 1 1 d . . . . .
O2 O 0.59219(12) 0.01078(14) 0.50723(13) 0.0216(5) Uani 1 1 d . . . . .
N1 N 0.68575(15) -0.01047(14) 0.22638(15) 0.0164(5) Uani 1 1 d . . . . .
C1 C 0.64480(19) 0.00997(19) 0.07883(19) 0.0202(7) Uani 1 1 d . . . . .
C2 C 0.6589(2) 0.0079(2) -0.0026(2) 0.0286(8) Uani 1 1 d . . . . .
H2A H 0.619633 0.027237 -0.047897 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7295(2) -0.0219(2) -0.0165(2) 0.0335(8) Uani 1 1 d . . . . .
H3 H 0.739399 -0.021547 -0.071403 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7864(2) -0.0525(2) 0.0484(2) 0.0299(8) Uani 1 1 d . . . . .
H4 H 0.834428 -0.074066 0.037483 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7738(2) -0.05201(19) 0.1294(2) 0.0244(7) Uani 1 1 d . . . . .
H5 H 0.812467 -0.073971 0.173654 0.029 Uiso 1 1 calc R U . . .
C6 C 0.70389(19) -0.01903(17) 0.14504(19) 0.0186(6) Uani 1 1 d . . . . .
C7 C 0.74232(19) -0.02464(18) 0.29180(19) 0.0180(6) Uani 1 1 d . . . . .
H7 H 0.792620 -0.039775 0.281297 0.022 Uiso 1 1 calc R U . . .
C8 C 0.73645(17) -0.01980(17) 0.37648(18) 0.0160(6) Uani 1 1 d . . . . .
C9 C 0.80679(19) -0.03612(19) 0.4385(2) 0.0216(7) Uani 1 1 d . . . . .
H9 H 0.854744 -0.049767 0.421646 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8059(2) -0.0324(2) 0.5206(2) 0.0261(7) Uani 1 1 d . . . . .
H10 H 0.853291 -0.041845 0.560994 0.031 Uiso 1 1 calc R U . . .
C11 C 0.73444(19) -0.0144(2) 0.54598(19) 0.0231(7) Uani 1 1 d . . . . .
H11 H 0.734015 -0.011267 0.603710 0.028 Uiso 1 1 calc R U . . .
C12 C 0.66551(18) -0.00149(19) 0.48816(19) 0.0184(6) Uani 1 1 d . . . . .
C13 C 0.66456(17) -0.00066(18) 0.40068(18) 0.0153(6) Uani 1 1 d . . . . .
C14 C 0.5894(2) 0.0177(2) 0.59374(19) 0.0235(7) Uani 1 1 d . . . . .
H14A H 0.533889 0.020976 0.599477 0.035 Uiso 1 1 calc R U . . .
H14B H 0.617883 0.066177 0.616910 0.035 Uiso 1 1 calc R U . . .
H14C H 0.614686 -0.029355 0.623954 0.035 Uiso 1 1 calc R U . . .
Ni2 Ni 0.90548(3) 0.47006(3) 0.23859(3) 0.02054(15) Uani 1 1 d . . . . .
S3 S 0.95799(5) 0.58656(5) 0.25173(6) 0.0322(2) Uani 1 1 d . . . . .
S4 S 1.01841(6) 0.42153(6) 0.21652(9) 0.0511(3) Uani 1 1 d . . . . .
H4A H 1.008050 0.354465 0.190094 0.077 Uiso 1 1 calc R U . . .
O3 O 0.86691(13) 0.36608(13) 0.22037(15) 0.0256(5) Uani 1 1 d . . . . .
O4 O 0.84282(14) 0.21407(14) 0.19090(17) 0.0315(6) Uani 1 1 d . . . . .
N2 N 0.81090(15) 0.51328(15) 0.26402(15) 0.0185(5) Uani 1 1 d . . . . .
C15 C 0.8780(2) 0.6400(2) 0.2737(2) 0.0246(7) Uani 1 1 d . . . . .
C16 C 0.8819(2) 0.7225(2) 0.2877(2) 0.0313(8) Uani 1 1 d . . . . .
H16 H 0.928769 0.751027 0.283675 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8181(2) 0.7631(2) 0.3074(2) 0.0335(9) Uani 1 1 d . . . . .
H17 H 0.821617 0.819024 0.318146 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7493(2) 0.7219(2) 0.3114(2) 0.0333(8) Uani 1 1 d . . . . .
H18 H 0.705333 0.749788 0.324625 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7438(2) 0.6402(2) 0.2963(2) 0.0277(8) Uani 1 1 d . . . . .
H19 H 0.695643 0.612828 0.297983 0.033 Uiso 1 1 calc R U . . .
C20 C 0.80790(19) 0.59801(19) 0.27884(19) 0.0204(7) Uani 1 1 d . . . . .
C21 C 0.74848(19) 0.4700(2) 0.26899(19) 0.0204(7) Uani 1 1 d . . . . .
H21 H 0.704787 0.497403 0.283406 0.024 Uiso 1 1 calc R U . . .
C22 C 0.73956(18) 0.38586(19) 0.25491(19) 0.0199(7) Uani 1 1 d . . . . .
C23 C 0.6667(2) 0.3497(2) 0.2647(2) 0.0275(7) Uani 1 1 d . . . . .
H23 H 0.627030 0.381545 0.281659 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6535(2) 0.2703(2) 0.2499(2) 0.0300(8) Uani 1 1 d . . . . .
H24 H 0.605053 0.246911 0.257336 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7112(2) 0.2225(2) 0.2238(2) 0.0303(8) Uani 1 1 d . . . . .
H25 H 0.701083 0.167143 0.212830 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7820(2) 0.2554(2) 0.2140(2) 0.0253(7) Uani 1 1 d . . . . .
C27 C 0.79807(18) 0.33879(19) 0.2295(2) 0.0210(7) Uani 1 1 d . . . . .
C28 C 0.8288(2) 0.1312(2) 0.1745(3) 0.0334(8) Uani 1 1 d . . . . .
H28A H 0.781928 0.124531 0.129385 0.050 Uiso 1 1 calc R U . . .
H28B H 0.819534 0.104564 0.224918 0.050 Uiso 1 1 calc R U . . .
H28C H 0.875269 0.107251 0.158034 0.050 Uiso 1 1 calc R U . . .
N3 N 0.44729(16) 0.24289(15) 0.46368(16) 0.0182(5) Uani 1 1 d . . . . .
C29 C 0.4459(2) 0.2616(2) 0.5539(2) 0.0251(7) Uani 1 1 d . . . . .
H29A H 0.495456 0.290470 0.578844 0.030 Uiso 1 1 calc R U . . .
H29B H 0.400816 0.298284 0.554916 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4382(3) 0.1899(2) 0.6079(2) 0.0353(9) Uani 1 1 d . . . . .
H30A H 0.386638 0.163935 0.587570 0.053 Uiso 1 1 calc R U . . .
H30B H 0.441979 0.207413 0.665617 0.053 Uiso 1 1 calc R U . . .
H30C H 0.481072 0.151730 0.605568 0.053 Uiso 1 1 calc R U . . .
C31 C 0.37272(19) 0.1981(2) 0.4219(2) 0.0224(7) Uani 1 1 d . . . . .
H31A H 0.376190 0.186628 0.363583 0.027 Uiso 1 1 calc R U . . .
H31B H 0.371585 0.146078 0.450607 0.027 Uiso 1 1 calc R U . . .
C32 C 0.2955(2) 0.2411(3) 0.4213(3) 0.0418(10) Uani 1 1 d . . . . .
H32A H 0.250903 0.207672 0.393359 0.063 Uiso 1 1 calc R U . . .
H32B H 0.294829 0.291983 0.391336 0.063 Uiso 1 1 calc R U . . .
H32C H 0.290372 0.251581 0.478729 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4545(2) 0.32339(19) 0.4219(2) 0.0275(8) Uani 1 1 d . . . . .
H33A H 0.410211 0.358287 0.430100 0.033 Uiso 1 1 calc R U . . .
H33B H 0.504870 0.349233 0.449977 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4533(3) 0.3182(2) 0.3305(2) 0.0329(8) Uani 1 1 d . . . . .
H34A H 0.401838 0.296888 0.301303 0.049 Uiso 1 1 calc R U . . .
H34B H 0.496017 0.282594 0.321391 0.049 Uiso 1 1 calc R U . . .
H34C H 0.461176 0.371715 0.309016 0.049 Uiso 1 1 calc R U . . .
C35 C 0.51634(19) 0.1880(2) 0.4572(2) 0.0230(7) Uani 1 1 d . . . . .
H35A H 0.509434 0.136823 0.485459 0.028 Uiso 1 1 calc R U . . .
H35B H 0.513635 0.175828 0.397615 0.028 Uiso 1 1 calc R U . . .
C36 C 0.5978(2) 0.2203(3) 0.4938(3) 0.0411(10) Uani 1 1 d . . . . .
H36A H 0.606489 0.269841 0.464841 0.062 Uiso 1 1 calc R U . . .
H36B H 0.638063 0.180664 0.487237 0.062 Uiso 1 1 calc R U . . .
H36C H 0.601853 0.231616 0.553182 0.062 Uiso 1 1 calc R U . . .
N4 N 0.94751(19) 0.2531(2) -0.0362(2) 0.0376(8) Uani 1 1 d . . . . .
C40 C 1.0890(3) 0.2405(4) -0.0591(5) 0.0667(16) Uani 1 1 d . . . . .
H40D H 1.076073 0.191644 -0.092373 0.100 Uiso 0.5 1 calc R U P A 2
H40E H 1.144292 0.237810 -0.028165 0.100 Uiso 0.5 1 calc R U P A 2
H40F H 1.082246 0.287201 -0.096086 0.100 Uiso 0.5 1 calc R U P A 2
H40A H 1.109(8) 0.236(9) -0.111(10) 0.100 Uiso 0.5 1 d . U P B 1
H40B H 1.102(9) 0.204(9) -0.017(10) 0.100 Uiso 0.5 1 d . U P C 1
H40C H 1.104(9) 0.298(10) -0.048(9) 0.100 Uiso 0.5 1 d . U P D 1
C37 C 0.8650(5) 0.2612(9) -0.0836(6) 0.071(4) Uani 0.5 1 d . . P E 1
H37A H 0.852089 0.216569 -0.123899 0.085 Uiso 0.5 1 calc R U P E 1
H37B H 0.858950 0.312205 -0.115172 0.085 Uiso 0.5 1 calc R U P E 1
C38 C 0.8060(7) 0.2600(9) -0.0205(8) 0.057(2) Uani 0.5 1 d . . P E 1
H38A H 0.754676 0.283113 -0.047653 0.085 Uiso 0.5 1 calc R U P E 1
H38B H 0.828873 0.291460 0.029159 0.085 Uiso 0.5 1 calc R U P E 1
H38C H 0.798069 0.204567 -0.004159 0.085 Uiso 0.5 1 calc R U P E 1
C39 C 1.0001(5) 0.2412(5) -0.0993(6) 0.043(2) Uani 0.5 1 d . . P E 1
H39A H 0.989533 0.284880 -0.141006 0.052 Uiso 0.5 1 calc R U P E 1
H39B H 0.985853 0.189939 -0.128933 0.052 Uiso 0.5 1 calc R U P E 1
C41 C 0.9749(5) 0.3205(5) 0.0211(5) 0.0391(19) Uani 0.5 1 d . . P E 1
H41A H 1.029679 0.309146 0.052061 0.047 Uiso 0.5 1 calc R U P E 1
H41B H 0.940307 0.323997 0.062329 0.047 Uiso 0.5 1 calc R U P E 1
C42 C 0.9742(14) 0.4009(12) -0.0225(11) 0.060(5) Uani 0.5 1 d . . P E 1
H42A H 1.013976 0.400563 -0.057513 0.090 Uiso 0.5 1 calc R U P E 1
H42B H 0.986985 0.443527 0.019313 0.090 Uiso 0.5 1 calc R U P E 1
H42C H 0.921379 0.410518 -0.057283 0.090 Uiso 0.5 1 calc R U P E 1
C43 C 0.9576(7) 0.1776(6) 0.0224(7) 0.062(2) Uani 0.5 1 d . . P E 1
H43A H 0.918241 0.181328 0.058564 0.075 Uiso 0.5 1 calc R U P E 1
H43B H 1.011210 0.179680 0.059134 0.075 Uiso 0.5 1 calc R U P E 1
C44 C 0.9473(9) 0.0921(8) -0.0233(10) 0.062(2) Uani 0.5 1 d . . P E 1
H44A H 0.896770 0.090861 -0.064206 0.093 Uiso 0.5 1 calc R U P E 1
H44B H 0.947466 0.049689 0.018069 0.093 Uiso 0.5 1 calc R U P E 1
H44C H 0.991378 0.083388 -0.051828 0.093 Uiso 0.5 1 calc R U P E 1
C37A C 0.8998(5) 0.2711(7) 0.0314(6) 0.057(2) Uani 0.5 1 d . . P E 2
H37C H 0.927298 0.313859 0.068376 0.068 Uiso 0.5 1 calc R U P E 2
H37D H 0.898821 0.222514 0.065749 0.068 Uiso 0.5 1 calc R U P E 2
C38A C 0.8092(7) 0.2991(7) -0.0059(11) 0.068(4) Uani 0.5 1 d . . P E 2
H38D H 0.796066 0.289052 -0.066125 0.102 Uiso 0.5 1 calc R U P E 2
H38E H 0.803847 0.356424 0.004545 0.102 Uiso 0.5 1 calc R U P E 2
H38F H 0.772830 0.268718 0.021125 0.102 Uiso 0.5 1 calc R U P E 2
C39A C 1.0309(4) 0.2482(5) 0.0051(5) 0.0378(18) Uani 0.5 1 d . . P E 2
H39C H 1.038604 0.201233 0.042800 0.045 Uiso 0.5 1 calc R U P E 2
H39D H 1.045332 0.296745 0.039653 0.045 Uiso 0.5 1 calc R U P E 2
C41A C 0.9352(6) 0.3261(6) -0.0985(6) 0.054(3) Uani 0.5 1 d . . P E 2
H41C H 0.962189 0.313829 -0.144812 0.064 Uiso 0.5 1 calc R U P E 2
H41D H 0.877664 0.331564 -0.122585 0.064 Uiso 0.5 1 calc R U P E 2
C42A C 0.9658(13) 0.4049(13) -0.0607(11) 0.063(5) Uani 0.5 1 d . . P E 2
H42D H 0.954648 0.446926 -0.103305 0.094 Uiso 0.5 1 calc R U P E 2
H42E H 1.023401 0.401248 -0.039289 0.094 Uiso 0.5 1 calc R U P E 2
H42F H 0.939408 0.418007 -0.014931 0.094 Uiso 0.5 1 calc R U P E 2
C43A C 0.9149(8) 0.1831(7) -0.0858(6) 0.066(3) Uani 0.5 1 d . . P E 2
H43C H 0.948879 0.171008 -0.126084 0.079 Uiso 0.5 1 calc R U P E 2
H43D H 0.861096 0.196521 -0.118045 0.079 Uiso 0.5 1 calc R U P E 2
C44A C 0.9094(9) 0.1100(8) -0.0346(9) 0.066(4) Uani 0.5 1 d . . P E 2
H44D H 0.913323 0.062055 -0.067924 0.099 Uiso 0.5 1 calc R U P E 2
H44E H 0.858364 0.109903 -0.016859 0.099 Uiso 0.5 1 calc R U P E 2
H44F H 0.953020 0.110229 0.014672 0.099 Uiso 0.5 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 89.13(3) . . ?
O1 Ni1 S1 174.78(7) . . ?
O1 Ni1 S2 85.90(7) . . ?
O1 Ni1 N1 95.64(10) . . ?
N1 Ni1 S1 89.40(8) . . ?
N1 Ni1 S2 177.13(8) . . ?
C1 S1 Ni1 99.05(11) . . ?
Ni1 S2 H2 109.5 . . ?
C13 O1 Ni1 126.58(19) . . ?
C12 O2 C14 117.3(2) . . ?
C6 N1 Ni1 118.4(2) . . ?
C7 N1 Ni1 123.0(2) . . ?
C7 N1 C6 118.3(3) . . ?
C2 C1 S1 122.9(3) . . ?
C2 C1 C6 119.0(3) . . ?
C6 C1 S1 118.1(2) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 N1 114.8(3) . . ?
C5 C6 N1 124.9(3) . . ?
C5 C6 C1 120.3(3) . . ?
N1 C7 H7 116.5 . . ?
N1 C7 C8 126.9(3) . . ?
C8 C7 H7 116.5 . . ?
C7 C8 C9 117.6(3) . . ?
C13 C8 C7 122.3(3) . . ?
C13 C8 C9 120.1(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
O2 C12 C13 114.0(3) . . ?
C11 C12 O2 124.5(3) . . ?
C11 C12 C13 121.5(3) . . ?
O1 C13 C8 124.4(3) . . ?
O1 C13 C12 118.7(3) . . ?
C8 C13 C12 116.9(3) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S3 Ni2 S4 89.04(4) . . ?
O3 Ni2 S3 174.24(8) . . ?
O3 Ni2 S4 85.81(8) . . ?
O3 Ni2 N2 95.57(11) . . ?
N2 Ni2 S3 89.70(8) . . ?
N2 Ni2 S4 176.73(9) . . ?
C15 S3 Ni2 98.78(12) . . ?
Ni2 S4 H4A 109.5 . . ?
C27 O3 Ni2 127.5(2) . . ?
C26 O4 C28 115.7(3) . . ?
C20 N2 Ni2 118.2(2) . . ?
C21 N2 Ni2 123.6(2) . . ?
C21 N2 C20 118.2(3) . . ?
C16 C15 S3 121.9(3) . . ?
C16 C15 C20 119.5(3) . . ?
C20 C15 S3 118.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 N2 114.7(3) . . ?
C19 C20 N2 126.3(3) . . ?
C19 C20 C15 119.0(3) . . ?
N2 C21 H21 116.8 . . ?
N2 C21 C22 126.5(3) . . ?
C22 C21 H21 116.8 . . ?
C21 C22 C23 117.7(3) . . ?
C27 C22 C21 122.6(3) . . ?
C27 C22 C23 119.7(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
O4 C26 C25 125.2(3) . . ?
O4 C26 C27 114.1(3) . . ?
C25 C26 C27 120.7(3) . . ?
O3 C27 C22 124.1(3) . . ?
O3 C27 C26 117.7(3) . . ?
C22 C27 C26 118.2(3) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 N3 C31 110.9(2) . . ?
C29 N3 C33 106.1(2) . . ?
C29 N3 C35 111.3(2) . . ?
C31 N3 C33 111.8(2) . . ?
C31 N3 C35 105.6(2) . . ?
C35 N3 C33 111.2(2) . . ?
N3 C29 H29A 108.4 . . ?
N3 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 N3 115.5(3) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
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 . . ?
N3 C31 H31A 108.4 . . ?
N3 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 N3 115.4(3) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
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 . . ?
N3 C33 H33A 108.7 . . ?
N3 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 N3 114.4(3) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
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 . . ?
N3 C35 H35A 108.4 . . ?
N3 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 N3 115.5(3) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 N4 C39 107.2(6) . . ?
C37 N4 C41 114.1(7) . . ?
C37 N4 C43 111.6(7) . . ?
C39 N4 C43 107.8(6) . . ?
C41 N4 C39 112.1(5) . . ?
C41 N4 C43 104.0(5) . . ?
C37A N4 C41A 107.2(6) . . ?
C39A N4 C37A 107.3(5) . . ?
C39A N4 C41A 109.3(5) . . ?
C39A N4 C43A 116.1(7) . . ?
C43A N4 C37A 110.9(6) . . ?
C43A N4 C41A 105.8(6) . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
H40A C40 H40B 123(10) . . ?
H40A C40 H40C 97(10) . . ?
H40B C40 H40C 119(10) . . ?
C39 C40 H40A 97(8) . . ?
C39 C40 H40B 113(9) . . ?
C39 C40 H40C 105(9) . . ?
C39A C40 H40D 109.5 . . ?
C39A C40 H40E 109.5 . . ?
C39A C40 H40F 109.5 . . ?
N4 C37 H37A 109.8 . . ?
N4 C37 H37B 109.8 . . ?
N4 C37 C38 109.2(8) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
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 C39 C40 112.9(6) . . ?
N4 C39 H39A 109.0 . . ?
N4 C39 H39B 109.0 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N4 C41 H41A 108.8 . . ?
N4 C41 H41B 108.8 . . ?
N4 C41 C42 113.8(9) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 H43A 108.3 . . ?
N4 C43 H43B 108.3 . . ?
N4 C43 C44 116.1(9) . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C37A H37C 108.9 . . ?
N4 C37A H37D 108.9 . . ?
N4 C37A C38A 113.5(8) . . ?
H37C C37A H37D 107.7 . . ?
C38A C37A H37C 108.9 . . ?
C38A C37A H37D 108.9 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N4 C39A C40 112.8(6) . . ?
N4 C39A H39C 109.0 . . ?
N4 C39A H39D 109.0 . . ?
C40 C39A H39C 109.0 . . ?
C40 C39A H39D 109.0 . . ?
H39C C39A H39D 107.8 . . ?
N4 C41A H41C 108.5 . . ?
N4 C41A H41D 108.5 . . ?
H41C C41A H41D 107.5 . . ?
C42A C41A N4 115.0(9) . . ?
C42A C41A H41C 108.5 . . ?
C42A C41A H41D 108.5 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
N4 C43A H43C 108.9 . . ?
N4 C43A H43D 108.9 . . ?
N4 C43A C44A 113.5(8) . . ?
H43C C43A H43D 107.7 . . ?
C44A C43A H43C 108.9 . . ?
C44A C43A H43D 108.9 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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 2.1389(9) . ?
Ni1 S2 2.2058(9) . ?
Ni1 O1 1.865(2) . ?
Ni1 N1 1.896(3) . ?
S1 C1 1.738(3) . ?
S2 H2 1.2000 . ?
O1 C13 1.300(3) . ?
O2 C12 1.375(4) . ?
O2 C14 1.434(4) . ?
N1 C6 1.439(4) . ?
N1 C7 1.310(4) . ?
C1 C2 1.406(5) . ?
C1 C6 1.409(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.374(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(4) . ?
C8 C9 1.434(4) . ?
C8 C13 1.411(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.350(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(4) . ?
C12 C13 1.432(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Ni2 S3 2.1354(10) . ?
Ni2 S4 2.2010(11) . ?
Ni2 O3 1.859(2) . ?
Ni2 N2 1.902(3) . ?
S3 C15 1.738(4) . ?
S4 H4A 1.2000 . ?
O3 C27 1.305(4) . ?
O4 C26 1.370(4) . ?
O4 C28 1.420(4) . ?
N2 C20 1.437(4) . ?
N2 C21 1.309(4) . ?
C15 C16 1.394(5) . ?
C15 C20 1.411(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.426(5) . ?
C22 C23 1.429(5) . ?
C22 C27 1.406(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.357(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(5) . ?
C26 C27 1.432(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N3 C29 1.517(4) . ?
N3 C31 1.517(4) . ?
N3 C33 1.525(4) . ?
N3 C35 1.520(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.511(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.507(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.497(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.503(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N4 C37 1.474(10) . ?
N4 C39 1.522(8) . ?
N4 C41 1.478(8) . ?
N4 C43 1.572(11) . ?
N4 C37A 1.540(10) . ?
N4 C39A 1.453(8) . ?
N4 C41A 1.576(9) . ?
N4 C43A 1.466(9) . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C40 H40A 0.98(16) . ?
C40 H40B 0.91(16) . ?
C40 H40C 1.00(16) . ?
C40 C39 1.532(11) . ?
C40 C39A 1.601(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.593(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(19) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.605(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.617(15) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.50(3) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.495(18) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 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 C2 -179.2(3) . . . . ?
Ni1 S1 C1 C6 1.0(3) . . . . ?
Ni1 O1 C13 C8 -6.0(4) . . . . ?
Ni1 O1 C13 C12 174.6(2) . . . . ?
Ni1 N1 C6 C1 4.6(3) . . . . ?
Ni1 N1 C6 C5 -176.2(2) . . . . ?
Ni1 N1 C7 C8 6.1(4) . . . . ?
S1 Ni1 N1 C6 -3.2(2) . . . . ?
S1 Ni1 N1 C7 170.9(2) . . . . ?
S1 C1 C2 C3 -179.8(3) . . . . ?
S1 C1 C6 N1 -3.5(4) . . . . ?
S1 C1 C6 C5 177.3(2) . . . . ?
S2 Ni1 O1 C13 -166.8(2) . . . . ?
O1 Ni1 N1 C6 175.4(2) . . . . ?
O1 Ni1 N1 C7 -10.5(2) . . . . ?
O2 C12 C13 O1 4.9(4) . . . . ?
O2 C12 C13 C8 -174.6(3) . . . . ?
N1 Ni1 O1 C13 10.7(3) . . . . ?
N1 C7 C8 C9 -178.5(3) . . . . ?
N1 C7 C8 C13 2.2(5) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C2 C1 C6 N1 176.8(3) . . . . ?
C2 C1 C6 C5 -2.5(5) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C4 C5 C6 N1 -176.1(3) . . . . ?
C4 C5 C6 C1 3.1(5) . . . . ?
C6 N1 C7 C8 -179.8(3) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C7 N1 C6 C1 -169.8(3) . . . . ?
C7 N1 C6 C5 9.5(4) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
C7 C8 C13 O1 -2.4(5) . . . . ?
C7 C8 C13 C12 177.0(3) . . . . ?
C8 C9 C10 C11 1.8(5) . . . . ?
C9 C8 C13 O1 178.3(3) . . . . ?
C9 C8 C13 C12 -2.2(4) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 O2 175.2(3) . . . . ?
C10 C11 C12 C13 -4.0(5) . . . . ?
C11 C12 C13 O1 -175.8(3) . . . . ?
C11 C12 C13 C8 4.7(4) . . . . ?
C13 C8 C9 C10 -1.0(5) . . . . ?
C14 O2 C12 C11 6.0(4) . . . . ?
C14 O2 C12 C13 -174.7(3) . . . . ?
Ni2 S3 C15 C16 -179.7(3) . . . . ?
Ni2 S3 C15 C20 1.4(3) . . . . ?
Ni2 O3 C27 C22 0.6(4) . . . . ?
Ni2 O3 C27 C26 -178.2(2) . . . . ?
Ni2 N2 C20 C15 -0.8(3) . . . . ?
Ni2 N2 C20 C19 178.5(3) . . . . ?
Ni2 N2 C21 C22 -1.5(4) . . . . ?
S3 C15 C16 C17 -178.1(3) . . . . ?
S3 C15 C20 N2 -0.6(4) . . . . ?
S3 C15 C20 C19 -180.0(3) . . . . ?
S4 Ni2 O3 C27 173.4(3) . . . . ?
O4 C26 C27 O3 -0.1(4) . . . . ?
O4 C26 C27 C22 -179.0(3) . . . . ?
N2 Ni2 O3 C27 -3.7(3) . . . . ?
N2 C21 C22 C23 179.2(3) . . . . ?
N2 C21 C22 C27 -3.0(5) . . . . ?
C15 C16 C17 C18 -1.5(6) . . . . ?
C16 C15 C20 N2 -179.4(3) . . . . ?
C16 C15 C20 C19 1.1(5) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C18 C19 C20 N2 178.4(3) . . . . ?
C18 C19 C20 C15 -2.2(5) . . . . ?
C20 N2 C21 C22 178.7(3) . . . . ?
C20 C15 C16 C17 0.7(5) . . . . ?
C21 N2 C20 C15 179.0(3) . . . . ?
C21 N2 C20 C19 -1.7(5) . . . . ?
C21 C22 C23 C24 178.2(3) . . . . ?
C21 C22 C27 O3 3.5(5) . . . . ?
C21 C22 C27 C26 -177.7(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C22 C27 O3 -178.7(3) . . . . ?
C23 C22 C27 C26 0.1(4) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C24 C25 C26 O4 178.4(3) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 O3 178.9(3) . . . . ?
C25 C26 C27 C22 0.1(5) . . . . ?
C27 C22 C23 C24 0.2(5) . . . . ?
C28 O4 C26 C25 1.4(5) . . . . ?
C28 O4 C26 C27 -179.6(3) . . . . ?
C29 N3 C31 C32 58.8(4) . . . . ?
C29 N3 C33 C34 -177.4(3) . . . . ?
C29 N3 C35 C36 -60.3(4) . . . . ?
C31 N3 C29 C30 57.9(4) . . . . ?
C31 N3 C33 C34 -56.4(4) . . . . ?
C31 N3 C35 C36 179.2(3) . . . . ?
C33 N3 C29 C30 179.5(3) . . . . ?
C33 N3 C31 C32 -59.4(4) . . . . ?
C33 N3 C35 C36 57.7(4) . . . . ?
C35 N3 C29 C30 -59.4(4) . . . . ?
C35 N3 C31 C32 179.5(3) . . . . ?
C35 N3 C33 C34 61.4(4) . . . . ?
C37 N4 C39 C40 174.1(8) . . . . ?
C37 N4 C41 C42 -60.9(13) . . . . ?
C37 N4 C43 C44 67.0(11) . . . . ?
C39 N4 C37 C38 171.2(9) . . . . ?
C39 N4 C41 C42 61.1(12) . . . . ?
C39 N4 C43 C44 -50.4(11) . . . . ?
C41 N4 C37 C38 -64.1(12) . . . . ?
C41 N4 C39 C40 48.2(8) . . . . ?
C41 N4 C43 C44 -169.6(9) . . . . ?
C43 N4 C37 C38 53.3(12) . . . . ?
C43 N4 C39 C40 -65.7(8) . . . . ?
C43 N4 C41 C42 177.3(12) . . . . ?
C37A N4 C39A C40 -172.9(7) . . . . ?
C37A N4 C41A C42A 62.5(12) . . . . ?
C37A N4 C43A C44A -54.9(12) . . . . ?
C39A N4 C37A C38A 166.3(8) . . . . ?
C39A N4 C41A C42A -53.5(12) . . . . ?
C39A N4 C43A C44A 67.8(12) . . . . ?
C41A N4 C37A C38A 49.0(10) . . . . ?
C41A N4 C39A C40 -56.9(8) . . . . ?
C41A N4 C43A C44A -170.8(10) . . . . ?
C43A N4 C37A C38A -66.0(10) . . . . ?
C43A N4 C39A C40 62.6(8) . . . . ?
C43A N4 C41A C42A -179.2(12) . . . . ?
