#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:58:27 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289508 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714701.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_7714701
loop_
_publ_author_name
'Mishra, Anjali'
'Mishra, Gaurav Kumar'
'Anamika, ?'
'Singh, Nanhai'
'Kant, Rama'
'Kumar, Kamlesh'
_publ_section_title
;
 The rigidity and chelation effect of ligands on the hydrogen evolution
 reaction catalyzed by Ni(II) complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1680
_journal_page_last               1690
_journal_paper_doi               10.1039/d3dt03932c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C43 H38 Fe Ni O2 P2 S2, C H2 Cl2'
_chemical_formula_sum            'C44 H40 Cl2 Fe Ni O2 P2 S2'
_chemical_formula_weight         912.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-26 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.348(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2514(8)
_cell_length_b                   15.9569(12)
_cell_length_c                   22.9243(18)
_cell_measurement_reflns_used    9265
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.55
_cell_volume                     4004.6(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_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  0.0451
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59123
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.228
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0803 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.9106.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       Block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+6.3737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8705
_reflns_number_total             9957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03932c2.cif
_cod_data_source_block           Complex_3
_cod_depositor_comments          'Adding full bibliography for 7714701.cif.'
_cod_database_code               7714701
_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   0.797
_shelx_estimated_absorpt_t_min   0.797
_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:
 C4(H4A,H4B), C6(H6A,H6B), C44(H44A,H44B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.66005(2) 0.41977(2) 0.65644(2) 0.00900(6) Uani 1 1 d . . . . .
Fe1 Fe 0.80258(2) 0.66128(2) 0.67195(2) 0.00911(6) Uani 1 1 d . . . . .
S1 S 0.52025(4) 0.33798(3) 0.67958(2) 0.01182(9) Uani 1 1 d . . . . .
S2 S 0.60359(4) 0.33968(3) 0.57614(2) 0.01340(10) Uani 1 1 d . . . . .
P1 P 0.66824(4) 0.50578(3) 0.73288(2) 0.00945(10) Uani 1 1 d . . . . .
P2 P 0.81893(4) 0.46388(3) 0.62366(2) 0.00894(9) Uani 1 1 d . . . . .
O1 O 0.37623(14) 0.18958(10) 0.67995(7) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.46785(15) 0.22634(12) 0.49187(7) 0.0284(4) Uani 1 1 d . . . . .
C1 C 0.50407(17) 0.28777(12) 0.61114(9) 0.0109(4) Uani 1 1 d . . . . .
C2 C 0.42149(18) 0.22526(13) 0.58732(9) 0.0124(4) Uani 1 1 d . . . . .
C3 C 0.39914(18) 0.20488(13) 0.52354(9) 0.0147(4) Uani 1 1 d . . . . .
C4 C 0.28487(18) 0.15590(13) 0.49507(9) 0.0155(4) Uani 1 1 d . . . . .
H4A H 0.309289 0.098008 0.487579 0.019 Uiso 1 1 calc R U . . .
H4B H 0.248252 0.181404 0.455648 0.019 Uiso 1 1 calc R U . . .
C5 C 0.18647(18) 0.15131(13) 0.53126(9) 0.0142(4) Uani 1 1 d . . . . .
C6 C 0.24922(18) 0.12490(13) 0.59511(9) 0.0152(4) Uani 1 1 d . . . . .
H6A H 0.187509 0.123102 0.619656 0.018 Uiso 1 1 calc R U . . .
H6B H 0.282138 0.067539 0.593980 0.018 Uiso 1 1 calc R U . . .
C7 C 0.35211(18) 0.18257(13) 0.62512(9) 0.0136(4) Uani 1 1 d . . . . .
C8 C 0.0921(2) 0.08483(15) 0.50397(10) 0.0235(5) Uani 1 1 d . . . . .
H8A H 0.133043 0.030721 0.503360 0.035 Uiso 1 1 calc R U . . .
H8B H 0.051856 0.101030 0.462935 0.035 Uiso 1 1 calc R U . . .
H8C H 0.031056 0.080112 0.528126 0.035 Uiso 1 1 calc R U . . .
C9 C 0.12191(19) 0.23607(14) 0.53256(9) 0.0172(4) Uani 1 1 d . . . . .
H9A H 0.063776 0.231727 0.558345 0.026 Uiso 1 1 calc R U . . .
H9B H 0.078122 0.251173 0.491830 0.026 Uiso 1 1 calc R U . . .
H9C H 0.182714 0.279296 0.548351 0.026 Uiso 1 1 calc R U . . .
C10 C 0.52983(18) 0.49911(12) 0.76156(9) 0.0122(4) Uani 1 1 d . . . . .
C11 C 0.51846(19) 0.43557(13) 0.80210(9) 0.0167(4) Uani 1 1 d . . . . .
H11 H 0.585362 0.399244 0.817258 0.020 Uiso 1 1 calc R U . . .
C12 C 0.4094(2) 0.42545(15) 0.82029(10) 0.0212(5) Uani 1 1 d . . . . .
H12 H 0.401827 0.382172 0.847662 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3118(2) 0.47865(14) 0.79836(10) 0.0212(5) Uani 1 1 d . . . . .
H13 H 0.237455 0.471650 0.810735 0.025 Uiso 1 1 calc R U . . .
C14 C 0.32232(19) 0.54203(14) 0.75846(10) 0.0189(4) Uani 1 1 d . . . . .
H14 H 0.255440 0.578604 0.743867 0.023 Uiso 1 1 calc R U . . .
C15 C 0.43077(18) 0.55217(13) 0.73975(9) 0.0145(4) Uani 1 1 d . . . . .
H15 H 0.437381 0.595283 0.712095 0.017 Uiso 1 1 calc R U . . .
C16 C 0.78925(18) 0.49782(12) 0.80113(9) 0.0121(4) Uani 1 1 d . . . . .
C17 C 0.89296(18) 0.44949(12) 0.80218(9) 0.0138(4) Uani 1 1 d . . . . .
H17 H 0.900582 0.420068 0.767204 0.017 Uiso 1 1 calc R U . . .
C18 C 0.98529(19) 0.44410(14) 0.85413(10) 0.0194(4) Uani 1 1 d . . . . .
H18 H 1.055338 0.410561 0.854765 0.023 Uiso 1 1 calc R U . . .
C19 C 0.9749(2) 0.48788(15) 0.90507(10) 0.0226(5) Uani 1 1 d . . . . .
H19 H 1.038116 0.484380 0.940505 0.027 Uiso 1 1 calc R U . . .
C20 C 0.8726(2) 0.53664(15) 0.90447(10) 0.0218(5) Uani 1 1 d . . . . .
H20 H 0.866539 0.567175 0.939236 0.026 Uiso 1 1 calc R U . . .
C21 C 0.7796(2) 0.54084(13) 0.85327(9) 0.0171(4) Uani 1 1 d . . . . .
H21 H 0.708570 0.573031 0.853367 0.020 Uiso 1 1 calc R U . . .
C22 C 0.79235(17) 0.46297(12) 0.54213(8) 0.0106(4) Uani 1 1 d . . . . .
C23 C 0.87473(18) 0.42766(13) 0.51215(9) 0.0155(4) Uani 1 1 d . . . . .
H23 H 0.946869 0.401314 0.534249 0.019 Uiso 1 1 calc R U . . .
C24 C 0.8514(2) 0.43096(15) 0.44994(10) 0.0213(5) Uani 1 1 d . . . . .
H24 H 0.907089 0.406058 0.429587 0.026 Uiso 1 1 calc R U . . .
C25 C 0.7472(2) 0.47051(15) 0.41751(9) 0.0199(4) Uani 1 1 d . . . . .
H25 H 0.732353 0.473276 0.375045 0.024 Uiso 1 1 calc R U . . .
C26 C 0.66445(19) 0.50604(14) 0.44670(9) 0.0173(4) Uani 1 1 d . . . . .
H26 H 0.593198 0.533216 0.424416 0.021 Uiso 1 1 calc R U . . .
C27 C 0.68670(18) 0.50154(12) 0.50891(9) 0.0139(4) Uani 1 1 d . . . . .
H27 H 0.629504 0.524922 0.529008 0.017 Uiso 1 1 calc R U . . .
C28 C 0.94280(17) 0.39000(12) 0.65086(8) 0.0109(4) Uani 1 1 d . . . . .
C29 C 1.06569(18) 0.41238(13) 0.65915(9) 0.0159(4) Uani 1 1 d . . . . .
H29 H 1.086842 0.467609 0.649817 0.019 Uiso 1 1 calc R U . . .
C30 C 1.15700(19) 0.35426(14) 0.68096(10) 0.0186(4) Uani 1 1 d . . . . .
H30 H 1.240319 0.369453 0.685676 0.022 Uiso 1 1 calc R U . . .
C31 C 1.1268(2) 0.27404(14) 0.69589(9) 0.0187(4) Uani 1 1 d . . . . .
H31 H 1.189375 0.234758 0.711717 0.022 Uiso 1 1 calc R U . . .
C32 C 1.0053(2) 0.25133(14) 0.68767(10) 0.0222(5) Uani 1 1 d . . . . .
H32 H 0.984664 0.196231 0.697538 0.027 Uiso 1 1 calc R U . . .
C33 C 0.91378(19) 0.30857(13) 0.66514(10) 0.0173(4) Uani 1 1 d . . . . .
H33 H 0.830625 0.292365 0.659343 0.021 Uiso 1 1 calc R U . . .
C34 C 0.88888(16) 0.56614(12) 0.64025(8) 0.0098(4) Uani 1 1 d . . . . .
C35 C 0.87234(17) 0.63543(12) 0.59905(9) 0.0111(4) Uani 1 1 d . . . . .
H35 H 0.828401 0.634270 0.558344 0.013 Uiso 1 1 calc R U . . .
C36 C 0.93352(17) 0.70605(12) 0.63012(9) 0.0120(4) Uani 1 1 d . . . . .
H36 H 0.936968 0.760385 0.613662 0.014 Uiso 1 1 calc R U . . .
C37 C 0.98856(17) 0.68177(12) 0.68984(9) 0.0120(4) Uani 1 1 d . . . . .
H37 H 1.035150 0.716939 0.720080 0.014 Uiso 1 1 calc R U . . .
C38 C 0.96188(17) 0.59572(12) 0.69653(9) 0.0115(4) Uani 1 1 d . . . . .
H38 H 0.987725 0.563352 0.731976 0.014 Uiso 1 1 calc R U . . .
C39 C 0.67339(17) 0.61392(12) 0.71129(9) 0.0108(4) Uani 1 1 d . . . . .
C40 C 0.73606(18) 0.68257(12) 0.74600(9) 0.0126(4) Uani 1 1 d . . . . .
H40 H 0.781218 0.679820 0.786452 0.015 Uiso 1 1 calc R U . . .
C41 C 0.71856(18) 0.75508(13) 0.70919(9) 0.0142(4) Uani 1 1 d . . . . .
H41 H 0.750336 0.809254 0.720848 0.017 Uiso 1 1 calc R U . . .
C42 C 0.64560(18) 0.73317(13) 0.65201(9) 0.0144(4) Uani 1 1 d . . . . .
H42 H 0.619739 0.770170 0.619053 0.017 Uiso 1 1 calc R U . . .
C43 C 0.61791(17) 0.64602(12) 0.65265(9) 0.0122(4) Uani 1 1 d . . . . .
H43 H 0.571100 0.614669 0.620117 0.015 Uiso 1 1 calc R U . . .
Cl1 Cl 0.76811(7) 0.15079(6) 0.46734(4) 0.0537(2) Uani 1 1 d . . . . .
Cl2 Cl 0.69880(6) 0.25041(4) 0.35867(3) 0.03334(14) Uani 1 1 d . . . . .
C44 C 0.6873(2) 0.23987(17) 0.43374(12) 0.0302(6) Uani 1 1 d . . . . .
H44A H 0.600273 0.234717 0.435046 0.036 Uiso 1 1 calc R U . . .
H44B H 0.720750 0.290613 0.456570 0.036 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 '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 76.93(2) . . ?
S1 Ni1 P1 94.50(2) . . ?
S1 Ni1 P2 161.95(2) . . ?
S2 Ni1 P1 166.02(2) . . ?
P2 Ni1 S2 90.02(2) . . ?
P2 Ni1 P1 100.54(2) . . ?
C34 Fe1 C35 41.37(7) . . ?
C34 Fe1 C36 68.88(8) . . ?
C34 Fe1 C37 69.01(8) . . ?
C34 Fe1 C38 41.49(7) . . ?
C34 Fe1 C39 109.45(8) . . ?
C34 Fe1 C40 136.34(8) . . ?
C34 Fe1 C41 176.60(8) . . ?
C34 Fe1 C42 142.44(8) . . ?
C34 Fe1 C43 112.46(8) . . ?
C35 Fe1 C36 40.53(8) . . ?
C35 Fe1 C37 68.38(8) . . ?
C35 Fe1 C41 141.73(8) . . ?
C35 Fe1 C42 113.62(8) . . ?
C36 Fe1 C37 40.26(8) . . ?
C36 Fe1 C42 111.76(8) . . ?
C37 Fe1 C42 137.02(8) . . ?
C38 Fe1 C35 69.13(8) . . ?
C38 Fe1 C36 68.25(8) . . ?
C38 Fe1 C37 40.53(8) . . ?
C38 Fe1 C41 135.82(8) . . ?
C38 Fe1 C42 176.04(8) . . ?
C39 Fe1 C35 137.62(8) . . ?
C39 Fe1 C36 178.12(8) . . ?
C39 Fe1 C37 140.33(8) . . ?
C39 Fe1 C38 111.16(8) . . ?
C39 Fe1 C40 41.51(8) . . ?
C39 Fe1 C41 68.96(8) . . ?
C39 Fe1 C42 68.97(8) . . ?
C39 Fe1 C43 41.50(8) . . ?
C40 Fe1 C35 177.69(8) . . ?
C40 Fe1 C36 140.32(8) . . ?
C40 Fe1 C37 111.04(8) . . ?
C40 Fe1 C38 108.91(8) . . ?
C40 Fe1 C41 40.55(8) . . ?
C40 Fe1 C42 68.40(8) . . ?
C40 Fe1 C43 69.39(8) . . ?
C41 Fe1 C36 112.76(8) . . ?
C41 Fe1 C37 110.13(8) . . ?
C41 Fe1 C42 40.28(8) . . ?
C43 Fe1 C35 111.29(8) . . ?
C43 Fe1 C36 137.99(8) . . ?
C43 Fe1 C37 177.54(8) . . ?
C43 Fe1 C38 141.84(8) . . ?
C43 Fe1 C41 68.52(8) . . ?
C43 Fe1 C42 40.66(8) . . ?
C1 S1 Ni1 89.29(7) . . ?
C1 S2 Ni1 89.02(7) . . ?
C10 P1 Ni1 111.46(6) . . ?
C16 P1 Ni1 121.49(7) . . ?
C16 P1 C10 102.50(9) . . ?
C39 P1 Ni1 112.04(7) . . ?
C39 P1 C10 103.82(9) . . ?
C39 P1 C16 103.73(9) . . ?
C22 P2 Ni1 113.09(6) . . ?
C28 P2 Ni1 107.02(7) . . ?
C28 P2 C22 106.09(9) . . ?
C34 P2 Ni1 124.17(6) . . ?
C34 P2 C22 100.52(9) . . ?
C34 P2 C28 104.47(9) . . ?
S2 C1 S1 104.73(10) . . ?
C2 C1 S1 127.58(15) . . ?
C2 C1 S2 127.43(15) . . ?
C1 C2 C3 119.93(18) . . ?
C1 C2 C7 120.19(18) . . ?
C7 C2 C3 119.81(18) . . ?
O2 C3 C2 122.96(19) . . ?
O2 C3 C4 118.49(18) . . ?
C2 C3 C4 118.55(17) . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C3 C4 C5 116.01(17) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C4 C5 C9 111.85(17) . . ?
C6 C5 C4 107.45(16) . . ?
C6 C5 C9 109.82(17) . . ?
C8 C5 C4 109.39(17) . . ?
C8 C5 C6 108.89(17) . . ?
C8 C5 C9 109.37(17) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.75(17) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
O1 C7 C2 122.83(18) . . ?
O1 C7 C6 119.04(18) . . ?
C2 C7 C6 118.09(17) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 119.77(15) . . ?
C15 C10 P1 120.77(15) . . ?
C15 C10 C11 119.24(18) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C17 C16 P1 120.58(15) . . ?
C17 C16 C21 119.00(19) . . ?
C21 C16 P1 120.41(15) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 P2 122.57(15) . . ?
C23 C22 C27 119.20(18) . . ?
C27 C22 P2 118.20(15) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.09(19) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.43(19) . . ?
C27 C26 H26 120.3 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.68(19) . . ?
C26 C27 H27 119.7 . . ?
C29 C28 P2 122.39(15) . . ?
C33 C28 P2 118.71(15) . . ?
C33 C28 C29 118.89(18) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(2) . . ?
C32 C33 H33 119.8 . . ?
P2 C34 Fe1 121.93(10) . . ?
C35 C34 Fe1 70.08(11) . . ?
C35 C34 P2 124.76(14) . . ?
C35 C34 C38 107.28(16) . . ?
C38 C34 Fe1 69.77(11) . . ?
C38 C34 P2 127.81(15) . . ?
Fe1 C35 H35 126.6 . . ?
C34 C35 Fe1 68.55(10) . . ?
C34 C35 H35 126.1 . . ?
C36 C35 Fe1 70.36(11) . . ?
C36 C35 C34 107.81(17) . . ?
C36 C35 H35 126.1 . . ?
Fe1 C36 H36 126.9 . . ?
C35 C36 Fe1 69.11(11) . . ?
C35 C36 H36 125.7 . . ?
C37 C36 Fe1 69.92(11) . . ?
C37 C36 C35 108.63(17) . . ?
C37 C36 H36 125.7 . . ?
Fe1 C37 H37 127.0 . . ?
C36 C37 Fe1 69.82(11) . . ?
C36 C37 H37 125.9 . . ?
C36 C37 C38 108.16(17) . . ?
C38 C37 Fe1 68.81(11) . . ?
C38 C37 H37 125.9 . . ?
Fe1 C38 H38 126.2 . . ?
C34 C38 Fe1 68.74(11) . . ?
C34 C38 H38 125.9 . . ?
C37 C38 Fe1 70.65(11) . . ?
C37 C38 C34 108.12(17) . . ?
C37 C38 H38 125.9 . . ?
P1 C39 Fe1 123.51(10) . . ?
C40 C39 Fe1 69.62(11) . . ?
C40 C39 P1 128.35(15) . . ?
C43 C39 Fe1 69.67(11) . . ?
C43 C39 P1 124.29(15) . . ?
C43 C39 C40 107.28(17) . . ?
Fe1 C40 H40 126.1 . . ?
C39 C40 Fe1 68.86(11) . . ?
C39 C40 H40 126.0 . . ?
C41 C40 Fe1 70.58(11) . . ?
C41 C40 C39 107.99(18) . . ?
C41 C40 H40 126.0 . . ?
Fe1 C41 H41 126.8 . . ?
C40 C41 Fe1 68.88(11) . . ?
C40 C41 H41 125.7 . . ?
C40 C41 C42 108.64(18) . . ?
C42 C41 Fe1 70.19(11) . . ?
C42 C41 H41 125.7 . . ?
Fe1 C42 H42 127.6 . . ?
C41 C42 Fe1 69.53(11) . . ?
C41 C42 H42 125.9 . . ?
C41 C42 C43 108.15(18) . . ?
C43 C42 Fe1 68.53(11) . . ?
C43 C42 H42 125.9 . . ?
Fe1 C43 H43 125.9 . . ?
C39 C43 Fe1 68.83(11) . . ?
C39 C43 H43 126.0 . . ?
C42 C43 Fe1 70.81(11) . . ?
C42 C43 C39 107.94(17) . . ?
C42 C43 H43 126.0 . . ?
Cl1 C44 H44A 109.5 . . ?
Cl1 C44 H44B 109.5 . . ?
Cl2 C44 Cl1 110.87(14) . . ?
Cl2 C44 H44A 109.5 . . ?
Cl2 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
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 2.2009(5) . ?
Ni1 S2 2.2105(6) . ?
Ni1 P1 2.2108(6) . ?
Ni1 P2 2.2082(6) . ?
Fe1 C34 2.0252(19) . ?
Fe1 C35 2.0457(19) . ?
Fe1 C36 2.0621(19) . ?
Fe1 C37 2.0634(19) . ?
Fe1 C38 2.0391(19) . ?
Fe1 C39 2.0254(19) . ?
Fe1 C40 2.0356(19) . ?
Fe1 C41 2.0580(19) . ?
Fe1 C42 2.0668(19) . ?
Fe1 C43 2.0366(19) . ?
S1 C1 1.733(2) . ?
S2 C1 1.7317(19) . ?
P1 C10 1.828(2) . ?
P1 C16 1.826(2) . ?
P1 C39 1.800(2) . ?
P2 C22 1.823(2) . ?
P2 C28 1.822(2) . ?
P2 C34 1.813(2) . ?
O1 C7 1.228(2) . ?
O2 C3 1.225(2) . ?
C1 C2 1.386(3) . ?
C2 C3 1.462(3) . ?
C2 C7 1.462(3) . ?
C3 C4 1.517(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.531(3) . ?
C5 C6 1.530(3) . ?
C5 C8 1.529(3) . ?
C5 C9 1.539(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.514(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.401(3) . ?
C10 C15 1.397(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 C21 1.404(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 C27 1.398(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(3) . ?
C28 C33 1.397(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.438(3) . ?
C34 C38 1.440(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.423(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.420(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.421(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.439(3) . ?
C39 C43 1.439(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.419(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.420(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.426(3) . ?
C43 H43 0.9500 . ?
Cl1 C44 1.765(3) . ?
Cl2 C44 1.763(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
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 S2 -1.54(8) . . . . ?
Ni1 S1 C1 C2 -176.03(18) . . . . ?
Ni1 S2 C1 S1 1.53(8) . . . . ?
Ni1 S2 C1 C2 176.04(18) . . . . ?
Ni1 P1 C10 C11 82.99(17) . . . . ?
Ni1 P1 C10 C15 -91.55(16) . . . . ?
Ni1 P1 C16 C17 13.50(19) . . . . ?
Ni1 P1 C16 C21 -166.95(14) . . . . ?
Ni1 P1 C39 Fe1 -56.58(13) . . . . ?
Ni1 P1 C39 C40 -146.09(16) . . . . ?
Ni1 P1 C39 C43 30.39(18) . . . . ?
Ni1 P2 C22 C23 -131.19(16) . . . . ?
Ni1 P2 C22 C27 50.74(17) . . . . ?
Ni1 P2 C28 C29 -154.94(15) . . . . ?
Ni1 P2 C28 C33 23.66(17) . . . . ?
Ni1 P2 C34 Fe1 -16.51(15) . . . . ?
Ni1 P2 C34 C35 -103.28(16) . . . . ?
Ni1 P2 C34 C38 71.66(18) . . . . ?
Fe1 C34 C35 C36 59.64(13) . . . . ?
Fe1 C34 C38 C37 -59.90(13) . . . . ?
Fe1 C35 C36 C37 58.90(13) . . . . ?
Fe1 C36 C37 C38 58.28(13) . . . . ?
Fe1 C37 C38 C34 58.71(13) . . . . ?
Fe1 C39 C40 C41 59.97(13) . . . . ?
Fe1 C39 C43 C42 -60.27(13) . . . . ?
Fe1 C40 C41 C42 59.09(14) . . . . ?
Fe1 C41 C42 C43 57.75(13) . . . . ?
Fe1 C42 C43 C39 59.03(13) . . . . ?
S1 C1 C2 C3 164.45(16) . . . . ?
S1 C1 C2 C7 -12.4(3) . . . . ?
S2 C1 C2 C3 -8.8(3) . . . . ?
S2 C1 C2 C7 174.26(15) . . . . ?
P1 C10 C11 C12 -174.48(16) . . . . ?
P1 C10 C15 C14 174.88(15) . . . . ?
P1 C16 C17 C18 179.52(15) . . . . ?
P1 C16 C21 C20 -178.25(17) . . . . ?
P1 C39 C40 Fe1 117.20(16) . . . . ?
P1 C39 C40 C41 177.18(14) . . . . ?
P1 C39 C43 Fe1 -117.39(15) . . . . ?
P1 C39 C43 C42 -177.66(14) . . . . ?
P2 C22 C23 C24 -178.09(17) . . . . ?
P2 C22 C27 C26 177.10(16) . . . . ?
P2 C28 C29 C30 178.89(16) . . . . ?
P2 C28 C33 C32 -178.02(17) . . . . ?
P2 C34 C35 Fe1 115.68(14) . . . . ?
P2 C34 C35 C36 175.31(14) . . . . ?
P2 C34 C38 Fe1 -115.31(15) . . . . ?
P2 C34 C38 C37 -175.22(14) . . . . ?
O2 C3 C4 C5 -164.1(2) . . . . ?
C1 C2 C3 O2 16.7(3) . . . . ?
C1 C2 C3 C4 -162.44(19) . . . . ?
C1 C2 C7 O1 -11.8(3) . . . . ?
C1 C2 C7 C6 170.47(18) . . . . ?
C2 C3 C4 C5 15.2(3) . . . . ?
C3 C2 C7 O1 171.3(2) . . . . ?
C3 C2 C7 C6 -6.4(3) . . . . ?
C3 C4 C5 C6 -49.3(2) . . . . ?
C3 C4 C5 C8 -167.36(18) . . . . ?
C3 C4 C5 C9 71.3(2) . . . . ?
C4 C5 C6 C7 56.9(2) . . . . ?
C5 C6 C7 O1 151.38(19) . . . . ?
C5 C6 C7 C2 -30.8(3) . . . . ?
C7 C2 C3 O2 -166.3(2) . . . . ?
C7 C2 C3 C4 14.5(3) . . . . ?
C8 C5 C6 C7 175.33(18) . . . . ?
C9 C5 C6 C7 -64.9(2) . . . . ?
C10 P1 C16 C17 138.61(16) . . . . ?
C10 P1 C16 C21 -41.84(18) . . . . ?
C10 P1 C39 Fe1 -176.98(11) . . . . ?
C10 P1 C39 C40 93.50(18) . . . . ?
C10 P1 C39 C43 -90.01(17) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C10 C15 C14 0.3(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C10 -0.7(3) . . . . ?
C15 C10 C11 C12 0.1(3) . . . . ?
C16 P1 C10 C11 -48.46(18) . . . . ?
C16 P1 C10 C15 136.99(16) . . . . ?
C16 P1 C39 Fe1 76.19(13) . . . . ?
C16 P1 C39 C40 -13.3(2) . . . . ?
C16 P1 C39 C43 163.16(16) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C16 C21 C20 1.3(3) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C19 C20 C21 C16 -1.8(3) . . . . ?
C21 C16 C17 C18 0.0(3) . . . . ?
C22 P2 C28 C29 84.06(18) . . . . ?
C22 P2 C28 C33 -97.35(17) . . . . ?
C22 P2 C34 Fe1 110.96(12) . . . . ?
C22 P2 C34 C35 24.18(18) . . . . ?
C22 P2 C34 C38 -160.88(17) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C23 C22 C27 C26 -1.0(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C25 C26 C27 C22 1.1(3) . . . . ?
C27 C22 C23 C24 0.0(3) . . . . ?
C28 P2 C22 C23 -14.19(19) . . . . ?
C28 P2 C22 C27 167.75(15) . . . . ?
C28 P2 C34 Fe1 -139.23(11) . . . . ?
C28 P2 C34 C35 134.00(16) . . . . ?
C28 P2 C34 C38 -51.06(18) . . . . ?
C28 C29 C30 C31 -1.4(3) . . . . ?
C29 C28 C33 C32 0.6(3) . . . . ?
C29 C30 C31 C32 1.5(3) . . . . ?
C30 C31 C32 C33 -0.6(3) . . . . ?
C31 C32 C33 C28 -0.5(3) . . . . ?
C33 C28 C29 C30 0.3(3) . . . . ?
C34 P2 C22 C23 94.36(18) . . . . ?
C34 P2 C22 C27 -83.71(16) . . . . ?
C34 P2 C28 C29 -21.65(19) . . . . ?
C34 P2 C28 C33 156.95(16) . . . . ?
C34 C35 C36 Fe1 -58.51(13) . . . . ?
C34 C35 C36 C37 0.4(2) . . . . ?
C35 C34 C38 Fe1 60.33(13) . . . . ?
C35 C34 C38 C37 0.4(2) . . . . ?
C35 C36 C37 Fe1 -58.41(13) . . . . ?
C35 C36 C37 C38 -0.1(2) . . . . ?
C36 C37 C38 Fe1 -58.90(13) . . . . ?
C36 C37 C38 C34 -0.2(2) . . . . ?
C38 C34 C35 Fe1 -60.14(13) . . . . ?
C38 C34 C35 C36 -0.5(2) . . . . ?
C39 P1 C10 C11 -156.21(16) . . . . ?
C39 P1 C10 C15 29.25(18) . . . . ?
C39 P1 C16 C17 -113.57(16) . . . . ?
C39 P1 C16 C21 65.98(18) . . . . ?
C39 C40 C41 Fe1 -58.90(13) . . . . ?
C39 C40 C41 C42 0.2(2) . . . . ?
C40 C39 C43 Fe1 59.73(13) . . . . ?
C40 C39 C43 C42 -0.5(2) . . . . ?
C40 C41 C42 Fe1 -58.29(13) . . . . ?
C40 C41 C42 C43 -0.5(2) . . . . ?
C41 C42 C43 Fe1 -58.36(13) . . . . ?
C41 C42 C43 C39 0.7(2) . . . . ?
C43 C39 C40 Fe1 -59.75(13) . . . . ?
C43 C39 C40 C41 0.2(2) . . . . ?
