#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:20:48 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241152.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_7241152
loop_
_publ_author_name
'Song, Li-Cheng'
'Liu, Bei-Bei'
'Liu, Wen-Bo'
'Tan, Zheng-Lei'
_publ_section_title
;
 Heterodinuclear nickel(ii)--iron(ii) azadithiolates as structural and
 functional models for the active site of [NiFe]-hydrogenases
;
_journal_issue                   53
_journal_name_full               'RSC Advances'
_journal_page_first              32069
_journal_page_last               32077
_journal_paper_doi               10.1039/D0RA04344C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C40 H35 Cl Fe N Ni O P2 S2, B F4'
_chemical_formula_sum            'C40 H35 B Cl F4 Fe N Ni O P2 S2'
_chemical_formula_weight         908.57
_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   geom
_audit_creation_date             2020-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.15(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.861(4)
_cell_length_b                   11.063(2)
_cell_length_c                   22.252(5)
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8704
_cell_measurement_theta_min      1.9262
_cell_volume                     4178.1(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      113.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49278
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.863
_diffrn_reflns_theta_min         2.078
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0693
_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)+(0.0700P)²+0.9964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8228
_reflns_number_total             9958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra04344c2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7241152--7241154.cif.'
_cod_original_cell_volume        4178.2(16)
_cod_database_code               7241152
_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   0.968
_shelx_estimated_absorpt_t_min   0.948
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C20(H20), C10(H10), C12(H12), C33(H33), C22(H22), C13(H13),
 C11(H11), C8(H8), C2(H2), C30(H30), C37(H37), C34(H34), C31(H31), C38(H38),
 C16(H16), C9(H9), C3(H3), C26(H26), C19(H19), C6(H6), C18(H18), C36(H36),
 C17(H17), C4(H4), C23(H23), C25(H25), C24(H24), C5(H5), C35(H35), C39(H39)
;
_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 0.74679(3) 0.68532(4) 0.83580(2) 0.02619(14) Uani 1 1 d . . . . .
Fe1 Fe 0.69867(3) 0.71220(4) 0.71827(2) 0.02085(14) Uani 1 1 d . . . . .
S2 S 0.73593(6) 0.86074(8) 0.78953(4) 0.0249(2) Uani 1 1 d . . . . .
S1 S 0.62793(6) 0.63808(8) 0.77758(4) 0.0254(2) Uani 1 1 d . . . . .
P1 P 0.70020(6) 0.53320(8) 0.67360(4) 0.0226(2) Uani 1 1 d . . . . .
P2 P 0.80065(6) 0.75824(8) 0.68553(4) 0.0237(2) Uani 1 1 d . . . . .
Cl1 Cl 0.40363(7) 1.02289(12) 0.51576(5) 0.0480(3) Uani 1 1 d . . . . .
O1 O 0.59554(16) 0.7954(2) 0.59662(12) 0.0304(6) Uani 1 1 d . . . . .
F1 F 0.73067(16) 0.5393(2) 0.47624(12) 0.0476(7) Uani 1 1 d . . . . .
F4 F 0.81692(19) 0.3892(2) 0.52172(12) 0.0558(8) Uani 1 1 d . . . . .
F2 F 0.80949(19) 0.4597(2) 0.42478(13) 0.0541(7) Uani 1 1 d . . . . .
N1 N 0.57672(19) 0.8771(3) 0.78013(14) 0.0268(7) Uani 1 1 d . . . . .
F3 F 0.7095(2) 0.3492(3) 0.43660(17) 0.0793(11) Uani 1 1 d . . . . .
C15 C 0.7949(2) 0.8991(3) 0.64017(18) 0.0292(9) Uani 1 1 d . . . . .
C7 C 0.6084(2) 0.4728(3) 0.62004(17) 0.0271(8) Uani 1 1 d . . . . .
C1 C 0.7389(2) 0.4018(3) 0.72373(17) 0.0247(8) Uani 1 1 d . . . . .
C40 C 0.6351(2) 0.7638(3) 0.64580(17) 0.0228(7) Uani 1 1 d . . . . .
C29 C 0.5374(2) 0.9090(3) 0.71696(18) 0.0262(8) Uani 1 1 d . . . . .
C21 C 0.8979(2) 0.7684(4) 0.74369(18) 0.0301(9) Uani 1 1 d . . . . .
C28 C 0.6527(2) 0.9270(3) 0.81231(18) 0.0293(8) Uani 1 1 d . . . . .
H28A H 0.663491 0.915743 0.858369 0.035 Uiso 1 1 calc R . . . .
H28B H 0.651023 1.015085 0.804064 0.035 Uiso 1 1 calc R . . . .
C14 C 0.8108(2) 0.6413(3) 0.63126(18) 0.0284(8) Uani 1 1 d . . . . .
H14 H 0.846839 0.649307 0.607843 0.034 Uiso 1 1 calc R . . . .
C20 C 0.7469(3) 0.9919(4) 0.6473(2) 0.0385(10) Uani 1 1 d . . . . .
H20 H 0.716376 0.982907 0.675191 0.046 Uiso 1 1 calc R . . . .
C10 C 0.4688(3) 0.3756(4) 0.54002(19) 0.0392(11) Uani 1 1 d . . . . .
H10 H 0.421299 0.342070 0.512846 0.047 Uiso 1 1 calc R . . . .
C12 C 0.5356(2) 0.5164(4) 0.62120(18) 0.0308(9) Uani 1 1 d . . . . .
H12 H 0.533577 0.579835 0.649429 0.037 Uiso 1 1 calc R . . . .
C33 C 0.5170(2) 1.0471(4) 0.6282(2) 0.0324(9) Uani 1 1 d . . . . .
H33 H 0.532313 1.117660 0.610676 0.039 Uiso 1 1 calc R . . . .
C22 C 0.9241(3) 0.8776(4) 0.77502(19) 0.0346(9) Uani 1 1 d . . . . .
H22 H 0.893048 0.948427 0.762805 0.042 Uiso 1 1 calc R . . . .
C13 C 0.7654(2) 0.5440(3) 0.62584(17) 0.0282(8) Uani 1 1 d . . . . .
H13 H 0.767140 0.481049 0.597275 0.034 Uiso 1 1 calc R . . . .
C11 C 0.4657(3) 0.4678(4) 0.5814(2) 0.0365(10) Uani 1 1 d . . . . .
H11 H 0.416298 0.497628 0.582534 0.044 Uiso 1 1 calc R . . . .
C8 C 0.6102(3) 0.3799(3) 0.57766(19) 0.0340(10) Uani 1 1 d . . . . .
H8 H 0.659269 0.349716 0.576042 0.041 Uiso 1 1 calc R . . . .
C2 C 0.6928(2) 0.3477(3) 0.75645(18) 0.0283(8) Uani 1 1 d . . . . .
H2 H 0.640728 0.375490 0.750759 0.034 Uiso 1 1 calc R . . . .
C30 C 0.4729(2) 0.8413(3) 0.67922(19) 0.0297(8) Uani 1 1 d . . . . .
H30 H 0.457281 0.770038 0.695942 0.036 Uiso 1 1 calc R . . . .
C37 C 0.8179(3) 0.7258(4) 0.92787(19) 0.0394(11) Uani 1 1 d . . . . .
H37 H 0.822859 0.803796 0.946532 0.047 Uiso 1 1 calc R . . . .
C34 C 0.5582(2) 1.0126(3) 0.68954(19) 0.0298(8) Uani 1 1 d . . . . .
H34 H 0.601491 1.060206 0.713484 0.036 Uiso 1 1 calc R . . . .
C32 C 0.4538(2) 0.9794(4) 0.59262(19) 0.0322(9) Uani 1 1 d . . . . .
C31 C 0.4318(2) 0.8773(4) 0.61795(19) 0.0326(9) Uani 1 1 d . . . . .
H31 H 0.388180 0.830999 0.593431 0.039 Uiso 1 1 calc R . . . .
C38 C 0.8648(3) 0.6782(4) 0.8909(2) 0.0412(11) Uani 1 1 d . . . . .
H38 H 0.905664 0.719635 0.880413 0.049 Uiso 1 1 calc R . . . .
C27 C 0.5687(2) 0.7574(3) 0.80182(18) 0.0296(8) Uani 1 1 d . . . . .
H27A H 0.512365 0.734279 0.785853 0.035 Uiso 1 1 calc R . . . .
H27B H 0.584084 0.758798 0.848579 0.035 Uiso 1 1 calc R . . . .
C16 C 0.8407(3) 0.9125(4) 0.60014(19) 0.0392(10) Uani 1 1 d . . . . .
H16 H 0.875161 0.849637 0.596303 0.047 Uiso 1 1 calc R . . . .
C9 C 0.5405(3) 0.3321(4) 0.5381(2) 0.0400(11) Uani 1 1 d . . . . .
H9 H 0.542058 0.269034 0.509536 0.048 Uiso 1 1 calc R . . . .
C3 C 0.7239(3) 0.2522(3) 0.7977(2) 0.0357(10) Uani 1 1 d . . . . .
H3 H 0.692700 0.215646 0.820317 0.043 Uiso 1 1 calc R . . . .
C26 C 0.9447(3) 0.6650(4) 0.7628(2) 0.0388(10) Uani 1 1 d . . . . .
H26 H 0.927373 0.589914 0.742597 0.047 Uiso 1 1 calc R . . . .
C19 C 0.7433(3) 1.0988(4) 0.6137(2) 0.0498(13) Uani 1 1 d . . . . .
H19 H 0.711071 1.163362 0.619386 0.060 Uiso 1 1 calc R . . . .
C6 C 0.8147(3) 0.3590(4) 0.7327(2) 0.0364(10) Uani 1 1 d . . . . .
H6 H 0.846659 0.396009 0.710878 0.044 Uiso 1 1 calc R . . . .
C18 C 0.7860(3) 1.1117(4) 0.5724(2) 0.0535(15) Uani 1 1 d . . . . .
H18 H 0.781747 1.183893 0.548447 0.064 Uiso 1 1 calc R . . . .
C36 C 0.7645(3) 0.6380(5) 0.9313(2) 0.0487(12) Uani 1 1 d . . . . .
H36 H 0.726987 0.644067 0.953523 0.058 Uiso 1 1 calc R . . . .
C17 C 0.8353(3) 1.0196(5) 0.5657(2) 0.0528(14) Uani 1 1 d . . . . .
H17 H 0.865542 1.029241 0.537581 0.063 Uiso 1 1 calc R . . . .
C4 C 0.7987(3) 0.2104(4) 0.8060(2) 0.0430(11) Uani 1 1 d . . . . .
H4 H 0.819093 0.145470 0.834258 0.052 Uiso 1 1 calc R . . . .
C23 C 0.9947(3) 0.8833(5) 0.8236(2) 0.0437(11) Uani 1 1 d . . . . .
H23 H 1.011905 0.958079 0.844278 0.052 Uiso 1 1 calc R . . . .
C25 C 1.0160(3) 0.6712(5) 0.8110(2) 0.0493(12) Uani 1 1 d . . . . .
H25 H 1.047913 0.601097 0.822785 0.059 Uiso 1 1 calc R . . . .
C24 C 1.0407(3) 0.7802(5) 0.8422(2) 0.0469(12) Uani 1 1 d . . . . .
H24 H 1.088724 0.784182 0.876066 0.056 Uiso 1 1 calc R . . . .
C5 C 0.8443(3) 0.2630(4) 0.7731(2) 0.0454(12) Uani 1 1 d . . . . .
H5 H 0.895790 0.233353 0.778178 0.055 Uiso 1 1 calc R . . . .
C35 C 0.7757(4) 0.5364(4) 0.8955(2) 0.0622(17) Uani 1 1 d . . . . .
H35 H 0.745108 0.464499 0.888025 0.075 Uiso 1 1 calc R . . . .
C39 C 0.8393(3) 0.5601(4) 0.8733(2) 0.0521(14) Uani 1 1 d . . . . .
H39 H 0.861272 0.505752 0.850290 0.062 Uiso 1 1 calc R . . . .
B1 B 0.7663(3) 0.4328(5) 0.4648(2) 0.0397(12) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
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
S2 Ni1 Fe1 56.56(3) . . ?
S2 Ni1 S1 90.34(4) . . ?
S1 Ni1 Fe1 56.86(4) . . ?
C37 Ni1 Fe1 154.50(14) . . ?
C37 Ni1 S2 102.11(13) . . ?
C37 Ni1 S1 144.51(15) . . ?
C37 Ni1 C36 38.26(18) . . ?
C37 Ni1 C39 66.04(18) . . ?
C38 Ni1 Fe1 125.04(13) . . ?
C38 Ni1 S2 103.69(14) . . ?
C38 Ni1 S1 163.87(14) . . ?
C38 Ni1 C37 40.47(18) . . ?
C38 Ni1 C36 65.97(19) . . ?
C38 Ni1 C39 38.87(19) . . ?
C36 Ni1 Fe1 167.03(14) . . ?
C36 Ni1 S2 131.25(15) . . ?
C36 Ni1 S1 110.54(14) . . ?
C36 Ni1 C39 65.7(2) . . ?
C35 Ni1 Fe1 134.27(16) . . ?
C35 Ni1 S2 167.65(15) . . ?
C35 Ni1 S1 101.08(16) . . ?
C35 Ni1 C37 65.79(19) . . ?
C35 Ni1 C38 65.8(2) . . ?
C35 Ni1 C36 39.8(2) . . ?
C35 Ni1 C39 38.9(2) . . ?
C39 Ni1 Fe1 117.44(14) . . ?
C39 Ni1 S2 135.46(18) . . ?
C39 Ni1 S1 124.99(15) . . ?
S2 Fe1 Ni1 54.34(3) . . ?
S2 Fe1 S1 87.09(4) . . ?
S1 Fe1 Ni1 54.26(3) . . ?
P1 Fe1 Ni1 108.28(3) . . ?
P1 Fe1 S2 158.54(4) . . ?
P1 Fe1 S1 91.43(4) . . ?
P1 Fe1 P2 86.10(4) . . ?
P2 Fe1 Ni1 108.67(4) . . ?
P2 Fe1 S2 88.32(4) . . ?
P2 Fe1 S1 160.87(4) . . ?
C40 Fe1 Ni1 155.88(12) . . ?
C40 Fe1 S2 112.18(12) . . ?
C40 Fe1 S1 109.71(12) . . ?
C40 Fe1 P1 88.46(12) . . ?
C40 Fe1 P2 89.20(12) . . ?
Ni1 S2 Fe1 69.10(4) . . ?
C28 S2 Ni1 100.55(13) . . ?
C28 S2 Fe1 113.30(13) . . ?
Ni1 S1 Fe1 68.87(4) . . ?
C27 S1 Ni1 101.13(14) . . ?
C27 S1 Fe1 112.54(13) . . ?
C7 P1 Fe1 118.98(13) . . ?
C7 P1 C1 101.48(17) . . ?
C1 P1 Fe1 119.36(12) . . ?
C13 P1 Fe1 107.71(13) . . ?
C13 P1 C7 104.60(18) . . ?
C13 P1 C1 102.72(17) . . ?
C15 P2 Fe1 117.51(14) . . ?
C21 P2 Fe1 118.69(13) . . ?
C21 P2 C15 102.46(18) . . ?
C14 P2 Fe1 108.46(14) . . ?
C14 P2 C15 103.78(18) . . ?
C14 P2 C21 104.25(19) . . ?
C29 N1 C28 120.2(3) . . ?
C29 N1 C27 119.8(3) . . ?
C27 N1 C28 111.5(3) . . ?
C20 C15 P2 119.9(3) . . ?
C20 C15 C16 120.3(4) . . ?
C16 C15 P2 119.8(3) . . ?
C12 C7 P1 120.9(3) . . ?
C12 C7 C8 118.9(4) . . ?
C8 C7 P1 120.2(3) . . ?
C2 C1 P1 119.1(3) . . ?
C6 C1 P1 121.6(3) . . ?
C6 C1 C2 119.1(3) . . ?
O1 C40 Fe1 176.8(3) . . ?
N1 C29 C30 121.5(3) . . ?
C34 C29 N1 121.5(3) . . ?
C34 C29 C30 116.9(4) . . ?
C22 C21 P2 120.3(3) . . ?
C22 C21 C26 118.5(4) . . ?
C26 C21 P2 120.8(3) . . ?
S2 C28 H28A 108.5 . . ?
S2 C28 H28B 108.5 . . ?
N1 C28 S2 115.1(2) . . ?
N1 C28 H28A 108.5 . . ?
N1 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
P2 C14 H14 121.6 . . ?
C13 C14 P2 116.9(3) . . ?
C13 C14 H14 121.6 . . ?
C15 C20 H20 120.1 . . ?
C15 C20 C19 119.9(5) . . ?
C19 C20 H20 120.1 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.7(4) . . ?
C11 C12 H12 119.7 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
P1 C13 H13 120.5 . . ?
C14 C13 P1 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(4) . . ?
C3 C2 H2 120.3 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
Ni1 C37 H37 124.6 . . ?
C38 C37 Ni1 69.4(2) . . ?
C38 C37 H37 126.0 . . ?
C36 C37 Ni1 71.7(3) . . ?
C36 C37 H37 126.0 . . ?
C36 C37 C38 108.0(4) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
C33 C32 Cl1 119.6(3) . . ?
C31 C32 Cl1 120.5(3) . . ?
C31 C32 C33 119.9(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31 119.8 . . ?
Ni1 C38 H38 123.4 . . ?
C37 C38 Ni1 70.2(2) . . ?
C37 C38 H38 126.2 . . ?
C39 C38 Ni1 71.9(3) . . ?
C39 C38 C37 107.7(5) . . ?
C39 C38 H38 126.2 . . ?
S1 C27 H27A 108.4 . . ?
S1 C27 H27B 108.4 . . ?
N1 C27 S1 115.4(3) . . ?
N1 C27 H27A 108.4 . . ?
N1 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(4) . . ?
C25 C26 H26 119.6 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
Ni1 C36 H36 126.6 . . ?
C37 C36 Ni1 70.1(3) . . ?
C37 C36 H36 126.2 . . ?
C37 C36 C35 107.6(5) . . ?
C35 C36 Ni1 68.7(3) . . ?
C35 C36 H36 126.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
Ni1 C35 H35 122.4 . . ?
C36 C35 Ni1 71.5(3) . . ?
C36 C35 H35 125.6 . . ?
C39 C35 Ni1 72.1(3) . . ?
C39 C35 C36 108.7(4) . . ?
C39 C35 H35 125.6 . . ?
Ni1 C39 H39 127.2 . . ?
C38 C39 Ni1 69.3(2) . . ?
C38 C39 H39 126.1 . . ?
C35 C39 Ni1 69.0(3) . . ?
C35 C39 C38 107.8(5) . . ?
C35 C39 H39 126.1 . . ?
F4 B1 F1 109.2(4) . . ?
F2 B1 F1 108.2(4) . . ?
F2 B1 F4 109.1(4) . . ?
F3 B1 F1 109.7(4) . . ?
F3 B1 F4 111.1(4) . . ?
F3 B1 F2 109.5(4) . . ?
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 Fe1 2.5033(9) . ?
Ni1 S2 2.1770(11) . ?
Ni1 S1 2.1783(13) . ?
Ni1 C37 2.095(4) . ?
Ni1 C38 2.084(4) . ?
Ni1 C36 2.115(4) . ?
Ni1 C35 2.078(4) . ?
Ni1 C39 2.118(5) . ?
Fe1 S2 2.2361(11) . ?
Fe1 S1 2.2472(12) . ?
Fe1 P1 2.2198(11) . ?
Fe1 P2 2.2215(12) . ?
Fe1 C40 1.753(4) . ?
S2 C28 1.864(4) . ?
S1 C27 1.874(4) . ?
P1 C7 1.828(4) . ?
P1 C1 1.832(4) . ?
P1 C13 1.808(4) . ?
P2 C15 1.842(4) . ?
P2 C21 1.818(4) . ?
P2 C14 1.817(4) . ?
Cl1 C32 1.733(4) . ?
O1 C40 1.156(4) . ?
F1 B1 1.400(6) . ?
F4 B1 1.393(6) . ?
F2 B1 1.380(6) . ?
N1 C29 1.406(5) . ?
N1 C28 1.433(5) . ?
N1 C27 1.432(5) . ?
F3 B1 1.372(6) . ?
C15 C20 1.378(6) . ?
C15 C16 1.393(6) . ?
C7 C12 1.395(6) . ?
C7 C8 1.401(5) . ?
C1 C2 1.393(5) . ?
C1 C6 1.388(6) . ?
C29 C30 1.411(5) . ?
C29 C34 1.402(5) . ?
C21 C22 1.400(6) . ?
C21 C26 1.402(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C13 1.331(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(6) . ?
C10 C9 1.381(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(6) . ?
C33 C32 1.381(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C13 H13 0.9500 . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.386(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.445(7) . ?
C37 C36 1.380(7) . ?
C34 H34 0.9500 . ?
C32 C31 1.373(6) . ?
C31 H31 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.399(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.399(6) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.371(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.373(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.429(8) . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.381(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.393(7) . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C35 H35 0.9500 . ?
C35 C39 1.397(8) . ?
C39 H39 0.9500 . ?
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 S2 C28 N1 -73.4(3) . . . . ?
Ni1 S1 C27 N1 71.2(3) . . . . ?
Ni1 C37 C38 C39 -62.5(3) . . . . ?
Ni1 C37 C36 C35 58.6(3) . . . . ?
Ni1 C38 C39 C35 -58.4(3) . . . . ?
Ni1 C36 C35 C39 62.9(3) . . . . ?
Ni1 C35 C39 C38 58.5(3) . . . . ?
Fe1 S2 C28 N1 -1.8(3) . . . . ?
Fe1 S1 C27 N1 -0.4(3) . . . . ?
Fe1 P1 C7 C12 -19.5(4) . . . . ?
Fe1 P1 C7 C8 161.6(3) . . . . ?
Fe1 P1 C1 C2 76.3(3) . . . . ?
Fe1 P1 C1 C6 -100.1(3) . . . . ?
Fe1 P1 C13 C14 10.7(3) . . . . ?
Fe1 P2 C15 C20 24.5(4) . . . . ?
Fe1 P2 C15 C16 -157.3(3) . . . . ?
Fe1 P2 C21 C22 -88.0(3) . . . . ?
Fe1 P2 C21 C26 85.3(4) . . . . ?
Fe1 P2 C14 C13 -8.0(3) . . . . ?
P1 C7 C12 C11 -178.3(3) . . . . ?
P1 C7 C8 C9 178.4(3) . . . . ?
P1 C1 C2 C3 -176.1(3) . . . . ?
P1 C1 C6 C5 177.0(4) . . . . ?
P2 C15 C20 C19 179.2(3) . . . . ?
P2 C15 C16 C17 179.6(3) . . . . ?
P2 C21 C22 C23 173.8(3) . . . . ?
P2 C21 C26 C25 -174.5(4) . . . . ?
P2 C14 C13 P1 -1.8(4) . . . . ?
Cl1 C32 C31 C30 178.9(3) . . . . ?
N1 C29 C30 C31 176.5(4) . . . . ?
N1 C29 C34 C33 -176.8(4) . . . . ?
C15 P2 C21 C22 43.4(4) . . . . ?
C15 P2 C21 C26 -143.3(4) . . . . ?
C15 P2 C14 C13 -133.7(3) . . . . ?
C15 C20 C19 C18 1.3(7) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
C7 P1 C1 C2 -56.7(3) . . . . ?
C7 P1 C1 C6 126.9(3) . . . . ?
C7 P1 C13 C14 138.2(3) . . . . ?
C7 C12 C11 C10 -0.3(6) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C1 P1 C7 C12 113.7(3) . . . . ?
C1 P1 C7 C8 -65.2(3) . . . . ?
C1 P1 C13 C14 -116.2(3) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C1 C6 C5 C4 -1.3(7) . . . . ?
C29 N1 C28 S2 -75.6(4) . . . . ?
C29 N1 C27 S1 77.2(4) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C21 P2 C15 C20 -107.5(3) . . . . ?
C21 P2 C15 C16 70.7(3) . . . . ?
C21 P2 C14 C13 119.3(3) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C21 C26 C25 C24 1.9(7) . . . . ?
C28 N1 C29 C30 164.4(3) . . . . ?
C28 N1 C29 C34 -18.6(5) . . . . ?
C28 N1 C27 S1 -71.0(4) . . . . ?
C14 P2 C15 C20 144.2(3) . . . . ?
C14 P2 C15 C16 -37.6(4) . . . . ?
C14 P2 C21 C22 151.3(3) . . . . ?
C14 P2 C21 C26 -35.4(4) . . . . ?
C20 C15 C16 C17 -2.2(6) . . . . ?
C20 C19 C18 C17 -2.3(7) . . . . ?
C12 C7 C8 C9 -0.5(6) . . . . ?
C33 C32 C31 C30 -0.2(6) . . . . ?
C22 C21 C26 C25 -1.1(6) . . . . ?
C22 C23 C24 C25 1.1(7) . . . . ?
C13 P1 C7 C12 -139.7(3) . . . . ?
C13 P1 C7 C8 41.4(3) . . . . ?
C13 P1 C1 C2 -164.7(3) . . . . ?
C13 P1 C1 C6 18.9(4) . . . . ?
C11 C10 C9 C8 0.2(6) . . . . ?
C8 C7 C12 C11 0.6(6) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C30 C29 C34 C33 0.2(6) . . . . ?
C37 C38 C39 Ni1 61.4(3) . . . . ?
C37 C38 C39 C35 3.0(5) . . . . ?
C37 C36 C35 Ni1 -59.5(3) . . . . ?
C37 C36 C35 C39 3.4(5) . . . . ?
C34 C29 C30 C31 -0.6(6) . . . . ?
C34 C33 C32 Cl1 -179.3(3) . . . . ?
C34 C33 C32 C31 -0.2(6) . . . . ?
C32 C33 C34 C29 0.1(6) . . . . ?
C38 C37 C36 Ni1 -60.1(3) . . . . ?
C38 C37 C36 C35 -1.5(5) . . . . ?
C27 N1 C29 C30 19.0(5) . . . . ?
C27 N1 C29 C34 -164.0(3) . . . . ?
C27 N1 C28 S2 72.4(4) . . . . ?
C16 C15 C20 C19 1.0(6) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C26 C21 C22 C23 0.3(6) . . . . ?
C26 C25 C24 C23 -1.9(7) . . . . ?
C19 C18 C17 C16 1.1(7) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
C36 C37 C38 Ni1 61.6(3) . . . . ?
C36 C37 C38 C39 -0.9(5) . . . . ?
C36 C35 C39 Ni1 -62.5(3) . . . . ?
C36 C35 C39 C38 -3.9(5) . . . . ?
