# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2001290'
loop_
_audit_author_name
_audit_author_address
'Wen-Bo Liu'
;Nankai University
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   17.861(4)
_cell_length_b                   11.063(2)
_cell_length_c                   22.252(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.15(3)
_cell_angle_gamma                90
_cell_volume                     4178.2(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8704
_cell_measurement_theta_min      1.9262
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8228
_reflns_number_total             9958
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.127
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2001292'
loop_
_audit_author_name
_audit_author_address
'Wen-Bo Liu'
;Nankai University
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 Fe N Ni O3 P2 S2, C H2 Cl2, B F4'
_chemical_formula_sum            'C43 H42 B Cl2 F4 Fe N Ni O3 P2 S2'
_chemical_formula_weight         1019.10
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.113(2)
_cell_length_b                   12.365(3)
_cell_length_c                   18.383(4)
_cell_angle_alpha                75.55(3)
_cell_angle_beta                 87.96(3)
_cell_angle_gamma                77.76(3)
_cell_volume                     2175.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8944
_cell_measurement_theta_min      1.1440
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26271
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.834
_diffrn_reflns_theta_min         1.144
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7872
_reflns_number_total             10291
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         10291
_refine_ls_number_restraints     223
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.058
_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)+(0.0784P)²+1.7397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1575
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N1-C35A \\sim N1-C35
 with sigma of 0.02
 O2-C35A \\sim O2A-C35
 with sigma of 0.02
 O3A-C35 \\sim O3-C35A
 with sigma of 0.02
 O3-C36 \\sim O3A-C36A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C38A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N1, C35A, O2, O3, C36, C37, C38, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N1, C35, O2A, O3A, C36A, C37A, C42A, C41A, C39A, C38A, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 B1, F2, F3, F1, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F4, B1, F1', F2', F3'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C35)=Sof(F1')=Sof(F2')=Sof(F3')=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C35A)=FVAR(1)
 Sof(O2A)=Sof(O3A)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(C42A)=Sof(H42A)=
 Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=
 Sof(H38A)=1-FVAR(2)
 Sof(O2)=Sof(O3)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(C38)=Sof(H38)=
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C43(H43A,H43B), C36A(H36C,H36D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C42A(H42A),
 C41A(H41A), C40A(H40A), C39A(H39A), C38A(H38A)
6.c Fitted hexagon refined as free rotating group:
 C37A(C42A,C41A,C40A,C39A,C38A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.59911(4) 0.22520(4) 0.30750(2) 0.02181(12) Uani 1 1 d . . . . .
Fe1 Fe 0.63510(5) 0.42441(4) 0.25781(3) 0.01852(12) Uani 1 1 d . . . . .
P1 P 0.79968(9) 0.42078(7) 0.17281(5) 0.01996(19) Uani 1 1 d . . . . .
P2 P 0.78403(9) 0.45120(7) 0.33425(5) 0.02059(19) Uani 1 1 d . . . . .
S1 S 0.52868(9) 0.33137(7) 0.19665(5) 0.02330(19) Uani 1 1 d . . . . .
S2 S 0.51148(9) 0.36664(8) 0.35719(5) 0.02434(19) Uani 1 1 d . . . . .
O1 O 0.5286(3) 0.6679(2) 0.20165(16) 0.0342(6) Uani 1 1 d . . . . .
O2 O 0.2591(4) 0.5904(3) 0.14546(19) 0.0322(9) Uani 0.829(8) 1 d D U P A 1
O3 O 0.2476(4) 0.6248(3) 0.26136(19) 0.0271(8) Uani 0.829(8) 1 d D U P A 1
N1 N 0.2972(3) 0.4426(3) 0.25256(19) 0.0311(7) Uani 1 1 d D U . . .
C1 C 0.5721(3) 0.5715(3) 0.22378(19) 0.0239(7) Uani 1 1 d . . . . .
C2 C 0.8442(4) 0.2972(3) 0.1321(2) 0.0249(7) Uani 1 1 d . . . . .
C3 C 0.9317(4) 0.1982(3) 0.1686(2) 0.0315(8) Uani 1 1 d . . . . .
H3 H 0.974598 0.195247 0.214444 0.038 Uiso 1 1 calc R . . . .
C4 C 0.9581(5) 0.1024(3) 0.1392(2) 0.0402(10) Uani 1 1 d . . . . .
H4 H 1.018912 0.034772 0.164549 0.048 Uiso 1 1 calc R . . . .
C5 C 0.8948(5) 0.1065(4) 0.0726(3) 0.0418(10) Uani 1 1 d . . . . .
H5 H 0.911901 0.041180 0.052598 0.050 Uiso 1 1 calc R . . . .
C6 C 0.8076(4) 0.2044(4) 0.0353(2) 0.0386(10) Uani 1 1 d . . . . .
H6 H 0.765303 0.206538 -0.010544 0.046 Uiso 1 1 calc R . . . .
C7 C 0.7809(4) 0.3006(3) 0.0643(2) 0.0317(8) Uani 1 1 d . . . . .
H7 H 0.720426 0.368071 0.038493 0.038 Uiso 1 1 calc R . . . .
C8 C 0.7716(4) 0.5393(3) 0.08840(19) 0.0246(7) Uani 1 1 d . . . . .
C9 C 0.6411(4) 0.5829(3) 0.0578(2) 0.0303(8) Uani 1 1 d . . . . .
H9 H 0.567166 0.554068 0.082653 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6184(5) 0.6677(4) -0.0084(2) 0.0380(10) Uani 1 1 d . . . . .
H10 H 0.529331 0.695883 -0.029078 0.046 Uiso 1 1 calc R . . . .
C11 C 0.7251(5) 0.7117(4) -0.0447(2) 0.0384(10) Uani 1 1 d . . . . .
H11 H 0.709147 0.770711 -0.089741 0.046 Uiso 1 1 calc R . . . .
C12 C 0.8541(4) 0.6693(3) -0.0152(2) 0.0354(9) Uani 1 1 d . . . . .
H12 H 0.927446 0.699284 -0.039910 0.042 Uiso 1 1 calc R . . . .
C13 C 0.8778(4) 0.5830(3) 0.0507(2) 0.0304(8) Uani 1 1 d . . . . .
H13 H 0.967530 0.553495 0.070240 0.037 Uiso 1 1 calc R . . . .
C14 C 0.9586(4) 0.4265(3) 0.2167(2) 0.0271(8) Uani 1 1 d . . . . .
H14A H 1.009156 0.347964 0.239382 0.033 Uiso 1 1 calc R . . . .
H14B H 1.015983 0.464233 0.178002 0.033 Uiso 1 1 calc R . . . .
C15 C 0.9269(4) 0.4932(3) 0.2776(2) 0.0242(7) Uani 1 1 d . . . . .
H15A H 0.904204 0.576142 0.253678 0.029 Uiso 1 1 calc R . . . .
H15B H 1.007628 0.477715 0.310498 0.029 Uiso 1 1 calc R . . . .
C16 C 0.8575(4) 0.3297(3) 0.41099(19) 0.0248(7) Uani 1 1 d . . . . .
C17 C 0.9749(4) 0.2508(3) 0.4024(2) 0.0288(8) Uani 1 1 d . . . . .
H17 H 1.021039 0.261069 0.356106 0.035 Uiso 1 1 calc R . . . .
C18 C 1.0244(4) 0.1570(3) 0.4619(2) 0.0357(9) Uani 1 1 d . . . . .
H18 H 1.104235 0.103859 0.455717 0.043 Uiso 1 1 calc R . . . .
C19 C 0.9588(5) 0.1408(3) 0.5292(2) 0.0380(10) Uani 1 1 d . . . . .
H19 H 0.993469 0.077147 0.569515 0.046 Uiso 1 1 calc R . . . .
C20 C 0.8406(5) 0.2186(4) 0.5381(2) 0.0379(10) Uani 1 1 d . . . . .
H20 H 0.794479 0.207051 0.584401 0.046 Uiso 1 1 calc R . . . .
C21 C 0.7904(4) 0.3123(3) 0.4798(2) 0.0313(8) Uani 1 1 d . . . . .
H21 H 0.710392 0.364979 0.486378 0.038 Uiso 1 1 calc R . . . .
C22 C 0.7353(4) 0.5627(3) 0.3854(2) 0.0271(8) Uani 1 1 d . . . . .
C23 C 0.8361(4) 0.5808(3) 0.4289(2) 0.0322(8) Uani 1 1 d . . . . .
H23 H 0.924944 0.535296 0.431127 0.039 Uiso 1 1 calc R . . . .
C24 C 0.8070(5) 0.6651(4) 0.4687(2) 0.0435(11) Uani 1 1 d . . . . .
H24 H 0.875572 0.677221 0.497941 0.052 Uiso 1 1 calc R . . . .
C25 C 0.6764(5) 0.7312(4) 0.4652(3) 0.0472(12) Uani 1 1 d . . . . .
H25 H 0.655740 0.788902 0.492122 0.057 Uiso 1 1 calc R . . . .
C26 C 0.5778(5) 0.7134(4) 0.4234(3) 0.0453(11) Uani 1 1 d . . . . .
H26 H 0.489117 0.759287 0.421180 0.054 Uiso 1 1 calc R . . . .
C27 C 0.6061(4) 0.6283(3) 0.3837(2) 0.0341(9) Uani 1 1 d . . . . .
H27 H 0.536300 0.615737 0.355538 0.041 Uiso 1 1 calc R . . . .
C28 C 0.6943(4) 0.0973(3) 0.3988(2) 0.0364(9) Uani 1 1 d . . . . .
H28 H 0.717489 0.111547 0.444647 0.044 Uiso 1 1 calc R . . . .
C29 C 0.7780(4) 0.0958(3) 0.3366(2) 0.0325(9) Uani 1 1 d . . . . .
H29 H 0.869052 0.105148 0.333607 0.039 Uiso 1 1 calc R . . . .
C30 C 0.7028(4) 0.0778(3) 0.2793(2) 0.0322(8) Uani 1 1 d . . . . .
H30 H 0.732655 0.077218 0.229786 0.039 Uiso 1 1 calc R . . . .
C31 C 0.5722(4) 0.0602(3) 0.3086(2) 0.0311(8) Uani 1 1 d . . . . .
H31 H 0.503142 0.042671 0.282686 0.037 Uiso 1 1 calc R . . . .
C32 C 0.5661(4) 0.0736(3) 0.3813(2) 0.0333(9) Uani 1 1 d . . . . .
H32 H 0.491416 0.068201 0.413927 0.040 Uiso 1 1 calc R . . . .
C33 C 0.3435(4) 0.3646(3) 0.2071(2) 0.0318(8) Uani 1 1 d . . . . .
H33A H 0.300615 0.397052 0.156575 0.038 Uiso 1 1 calc R . . . .
H33B H 0.313117 0.292555 0.229282 0.038 Uiso 1 1 calc R . . . .
C34 C 0.3274(4) 0.3997(4) 0.3314(2) 0.0346(9) Uani 1 1 d . . . . .
H34A H 0.291693 0.329353 0.349860 0.042 Uiso 1 1 calc R . . . .
H34B H 0.279131 0.456837 0.357804 0.042 Uiso 1 1 calc R . . . .
C35 C 0.273(2) 0.5590(14) 0.2570(15) 0.068(5) Uani 0.281(7) 1 d D U P A 2
C36 C 0.1989(5) 0.7475(4) 0.2274(3) 0.0314(10) Uani 0.829(8) 1 d D U P A 1
H36A H 0.238112 0.768463 0.176996 0.038 Uiso 0.829(8) 1 calc R . P A 1
H36B H 0.227841 0.792765 0.258972 0.038 Uiso 0.829(8) 1 calc R . P A 1
C37 C 0.0480(6) 0.7736(5) 0.2208(3) 0.0259(12) Uani 0.829(8) 1 d . U P A 1
C38 C -0.0329(7) 0.7918(6) 0.2823(3) 0.0324(14) Uani 0.829(8) 1 d . U P A 1
H38 H 0.008700 0.788733 0.328466 0.039 Uiso 0.829(8) 1 calc R . P A 1
C39 C -0.1710(7) 0.8140(6) 0.2760(4) 0.0351(15) Uani 0.829(8) 1 d . U P A 1
H39 H -0.224985 0.827056 0.317621 0.042 Uiso 0.829(8) 1 calc R . P A 1
C40 C -0.2324(7) 0.8175(8) 0.2086(5) 0.0383(18) Uani 0.829(8) 1 d . U P A 1
H40 H -0.328206 0.830829 0.204583 0.046 Uiso 0.829(8) 1 calc R . P A 1
C41 C -0.1547(7) 0.8017(9) 0.1479(4) 0.0383(19) Uani 0.829(8) 1 d . U P A 1
H41 H -0.197000 0.806544 0.101529 0.046 Uiso 0.829(8) 1 calc R . P A 1
C42 C -0.0149(7) 0.7789(7) 0.1539(4) 0.0318(15) Uani 0.829(8) 1 d . U P A 1
H42 H 0.038285 0.766698 0.111830 0.038 Uiso 0.829(8) 1 calc R . P A 1
Cl1 Cl 0.27652(17) 0.99392(13) 0.06814(10) 0.0722(4) Uani 1 1 d . . . . .
Cl2 Cl 0.53278(15) 1.04638(13) 0.10213(10) 0.0742(5) Uani 1 1 d . . . . .
C43 C 0.4348(6) 0.9435(5) 0.1122(4) 0.0734(18) Uani 1 1 d . . . . .
H43A H 0.484821 0.880225 0.091468 0.088 Uiso 1 1 calc R . . . .
H43B H 0.422256 0.911886 0.166401 0.088 Uiso 1 1 calc R . . . .
B1 B 0.2309(5) 0.0363(4) 0.3082(3) 0.0398(8) Uani 1 1 d . U . . .
F1 F 0.2203(5) 0.1501(4) 0.2901(4) 0.086(2) Uani 0.719(7) 1 d . U P A 1
F2 F 0.3067(6) -0.0187(7) 0.2622(5) 0.104(3) Uani 0.719(7) 1 d . U P A 1
F3 F 0.2904(5) -0.0060(5) 0.3808(3) 0.0732(18) Uani 0.719(7) 1 d . U P A 1
F1' F 0.2510(11) 0.1102(10) 0.2327(6) 0.056(3) Uani 0.281(7) 1 d . U P A 2
F2' F 0.3130(13) -0.0592(10) 0.3140(10) 0.069(4) Uani 0.281(7) 1 d . U P A 2
F3' F 0.2600(11) 0.1006(14) 0.3533(8) 0.068(4) Uani 0.281(7) 1 d . U P A 2
F4 F 0.0989(3) 0.0177(3) 0.31207(16) 0.0545(7) Uani 1 1 d . U . . .
O2A O 0.265(2) 0.6082(18) 0.3077(18) 0.067(6) Uani 0.171(8) 1 d D U P A 2
O3A O 0.250(2) 0.6073(17) 0.1850(17) 0.060(5) Uani 0.171(8) 1 d D U P A 2
C36A C 0.207(3) 0.7320(18) 0.185(2) 0.053(6) Uani 0.171(8) 1 d D U P A 2
H36C H 0.230703 0.778142 0.135497 0.063 Uiso 0.171(8) 1 calc R . P A 2
H36D H 0.259999 0.747227 0.223896 0.063 Uiso 0.171(8) 1 calc R . P A 2
C37A C 0.0494(19) 0.774(3) 0.1984(16) 0.031(6) Uani 0.171(8) 1 d . U P A 2
C42A C -0.043(3) 0.780(4) 0.1426(13) 0.033(7) Uani 0.171(8) 1 d G U P A 2
H42A H -0.011522 0.766884 0.095470 0.039 Uiso 0.171(8) 1 calc R . P A 2
C41A C -0.181(2) 0.804(4) 0.1557(14) 0.026(7) Uani 0.171(8) 1 d G U P A 2
H41A H -0.243938 0.807630 0.117586 0.031 Uiso 0.171(8) 1 calc R . P A 2
C40A C -0.2267(18) 0.822(3) 0.2247(15) 0.017(5) Uani 0.171(8) 1 d G U P A 2
H40A H -0.321093 0.838957 0.233631 0.020 Uiso 0.171(8) 1 calc R . P A 2
C39A C -0.135(2) 0.817(3) 0.2804(11) 0.022(5) Uani 0.171(8) 1 d G U P A 2
H39A H -0.165833 0.829538 0.327561 0.026 Uiso 0.171(8) 1 calc R . P A 2
C38A C 0.004(2) 0.793(2) 0.2673(13) 0.025(5) Uani 0.171(8) 1 d G U P A 2
H38A H 0.066584 0.788792 0.305447 0.030 Uiso 0.171(8) 1 calc R . P A 2
C35A C 0.2677(5) 0.5571(4) 0.2124(3) 0.0181(9) Uani 0.719(7) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.5036(9) . ?
Ni1 S1 2.1807(13) . ?
Ni1 S2 2.1819(12) . ?
Ni1 C28 2.095(4) . ?
Ni1 C29 2.129(4) . ?
Ni1 C30 2.077(4) . ?
Ni1 C31 2.109(4) . ?
Ni1 C32 2.105(4) . ?
Fe1 P1 2.2433(12) . ?
Fe1 P2 2.2242(11) . ?
Fe1 S1 2.2367(11) . ?
Fe1 S2 2.2306(12) . ?
Fe1 C1 1.753(4) . ?
P1 C2 1.830(4) . ?
P1 C8 1.832(4) . ?
P1 C14 1.846(4) . ?
P2 C15 1.839(4) . ?
P2 C16 1.829(4) . ?
P2 C22 1.831(4) . ?
S1 C33 1.844(4) . ?
S2 C34 1.871(4) . ?
O1 C1 1.152(4) . ?
O2 C35A 1.196(6) . ?
O3 C36 1.472(5) . ?
O3 C35A 1.358(5) . ?
N1 C33 1.425(5) . ?
N1 C34 1.434(5) . ?
N1 C35 1.430(15) . ?
N1 C35A 1.398(6) . ?
C2 C3 1.381(5) . ?
C2 C7 1.409(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(5) . ?
C8 C13 1.390(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(5) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.536(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.399(5) . ?
C16 C21 1.404(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(5) . ?
C22 C27 1.381(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.399(6) . ?
C28 C32 1.452(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.447(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O2A 1.227(18) . ?
C35 O3A 1.314(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.493(7) . ?
C37 C38 1.407(7) . ?
C37 C42 1.386(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.371(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(8) . ?
C42 H42 0.9500 . ?
Cl1 C43 1.739(6) . ?
Cl2 C43 1.743(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
B1 F1 1.345(7) . ?
B1 F2 1.336(7) . ?
B1 F3 1.411(7) . ?
B1 F1' 1.493(11) . ?
B1 F2' 1.273(13) . ?
B1 F3' 1.362(12) . ?
B1 F4 1.398(5) . ?
O3A C36A 1.509(18) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.60(3) . ?
C37A C42A 1.3900 . ?
C37A C38A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9500 . ?

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 Fe1 56.54(4) . . ?
S1 Ni1 S2 89.93(4) . . ?
S2 Ni1 Fe1 56.36(3) . . ?
C28 Ni1 Fe1 129.19(11) . . ?
C28 Ni1 S1 166.03(13) . . ?
C28 Ni1 S2 103.68(13) . . ?
C28 Ni1 C29 38.68(17) . . ?
C28 Ni1 C31 66.02(16) . . ?
C28 Ni1 C32 40.46(15) . . ?
C29 Ni1 Fe1 115.67(11) . . ?
C29 Ni1 S1 128.50(13) . . ?
C29 Ni1 S2 130.72(12) . . ?
C30 Ni1 Fe1 127.60(11) . . ?
C30 Ni1 S1 100.46(13) . . ?
C30 Ni1 S2 169.16(12) . . ?
C30 Ni1 C28 65.79(17) . . ?
C30 Ni1 C29 39.12(16) . . ?
C30 Ni1 C31 40.42(15) . . ?
C30 Ni1 C32 66.29(16) . . ?
C31 Ni1 Fe1 159.78(12) . . ?
C31 Ni1 S1 105.53(12) . . ?
C31 Ni1 S2 139.32(12) . . ?
C31 Ni1 C29 66.25(15) . . ?
C32 Ni1 Fe1 161.85(12) . . ?
C32 Ni1 S1 137.99(11) . . ?
C32 Ni1 S2 107.78(12) . . ?
C32 Ni1 C29 66.26(16) . . ?
C32 Ni1 C31 38.36(16) . . ?
P1 Fe1 Ni1 108.31(4) . . ?
P2 Fe1 Ni1 107.24(4) . . ?
P2 Fe1 P1 87.08(4) . . ?
P2 Fe1 S1 158.71(4) . . ?
P2 Fe1 S2 89.22(4) . . ?
S1 Fe1 Ni1 54.43(3) . . ?
S1 Fe1 P1 89.14(4) . . ?
S2 Fe1 Ni1 54.52(4) . . ?
S2 Fe1 P1 160.20(4) . . ?
S2 Fe1 S1 87.28(4) . . ?
C1 Fe1 Ni1 151.05(11) . . ?
C1 Fe1 P1 93.19(12) . . ?
C1 Fe1 P2 92.63(12) . . ?
C1 Fe1 S1 108.50(12) . . ?
C1 Fe1 S2 106.41(12) . . ?
C2 P1 Fe1 118.79(12) . . ?
C2 P1 C8 101.57(16) . . ?
C2 P1 C14 104.61(17) . . ?
C8 P1 Fe1 115.61(12) . . ?
C8 P1 C14 106.13(17) . . ?
C14 P1 Fe1 108.93(12) . . ?
C15 P2 Fe1 108.01(12) . . ?
C16 P2 Fe1 117.51(12) . . ?
C16 P2 C15 106.16(17) . . ?
C16 P2 C22 100.39(17) . . ?
C22 P2 Fe1 119.85(13) . . ?
C22 P2 C15 103.35(17) . . ?
Ni1 S1 Fe1 69.04(4) . . ?
C33 S1 Ni1 102.70(13) . . ?
C33 S1 Fe1 112.64(13) . . ?
Ni1 S2 Fe1 69.13(4) . . ?
C34 S2 Ni1 104.27(14) . . ?
C34 S2 Fe1 111.27(14) . . ?
C35A O3 C36 115.3(4) . . ?
C33 N1 C34 116.0(3) . . ?
C33 N1 C35 146.0(11) . . ?
C35 N1 C34 92.8(11) . . ?
C35A N1 C33 113.9(3) . . ?
C35A N1 C34 126.8(4) . . ?
O1 C1 Fe1 178.9(3) . . ?
C3 C2 P1 121.6(3) . . ?
C3 C2 C7 119.1(3) . . ?
C7 C2 P1 119.2(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.7(4) . . ?
C6 C7 H7 120.2 . . ?
C9 C8 P1 119.5(3) . . ?
C13 C8 P1 122.0(3) . . ?
C13 C8 C9 118.4(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.7(4) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
P1 C14 H14A 109.7 . . ?
P1 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 P1 109.8(2) . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
P2 C15 H15A 109.6 . . ?
P2 C15 H15B 109.6 . . ?
C14 C15 P2 110.4(2) . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 P2 122.3(3) . . ?
C17 C16 C21 118.9(3) . . ?
C21 C16 P2 118.7(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C23 C22 P2 117.3(3) . . ?
C27 C22 P2 123.7(3) . . ?
C27 C22 C23 119.0(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.1(4) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
Ni1 C28 H28 123.7 . . ?
C29 C28 Ni1 72.0(2) . . ?
C29 C28 H28 125.7 . . ?
C29 C28 C32 108.5(4) . . ?
C32 C28 Ni1 70.2(2) . . ?
C32 C28 H28 125.7 . . ?
Ni1 C29 H29 127.6 . . ?
C28 C29 Ni1 69.3(2) . . ?
C28 C29 H29 126.2 . . ?
C28 C29 C30 107.6(3) . . ?
C30 C29 Ni1 68.4(2) . . ?
C30 C29 H29 126.2 . . ?
Ni1 C30 H30 122.4 . . ?
C29 C30 Ni1 72.5(2) . . ?
C29 C30 H30 125.8 . . ?
C29 C30 C31 108.4(4) . . ?
C31 C30 Ni1 71.0(2) . . ?
C31 C30 H30 125.8 . . ?
Ni1 C31 H31 126.2 . . ?
C30 C31 Ni1 68.6(2) . . ?
C30 C31 H31 126.1 . . ?
C32 C31 Ni1 70.7(2) . . ?
C32 C31 C30 107.7(3) . . ?
C32 C31 H31 126.1 . . ?
Ni1 C32 H32 125.1 . . ?
C28 C32 Ni1 69.4(2) . . ?
C28 C32 H32 126.2 . . ?
C31 C32 Ni1 71.0(2) . . ?
C31 C32 C28 107.6(4) . . ?
C31 C32 H32 126.2 . . ?
S1 C33 H33A 108.7 . . ?
S1 C33 H33B 108.7 . . ?
N1 C33 S1 114.3(3) . . ?
N1 C33 H33A 108.7 . . ?
N1 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
S2 C34 H34A 108.6 . . ?
S2 C34 H34B 108.6 . . ?
N1 C34 S2 114.9(3) . . ?
N1 C34 H34A 108.6 . . ?
N1 C34 H34B 108.6 . . ?
H34A C34 H34B 107.5 . . ?
O2A C35 N1 136(2) . . ?
O2A C35 O3A 126(2) . . ?
O3A C35 N1 97.8(15) . . ?
O3 C36 H36A 109.8 . . ?
O3 C36 H36B 109.8 . . ?
O3 C36 C37 109.5(4) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C38 C37 C36 121.0(5) . . ?
C42 C37 C36 120.3(5) . . ?
C42 C37 C38 118.7(5) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(5) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.1(6) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(5) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.4(5) . . ?
C41 C42 H42 119.8 . . ?
Cl1 C43 Cl2 114.3(3) . . ?
Cl1 C43 H43A 108.7 . . ?
Cl1 C43 H43B 108.7 . . ?
Cl2 C43 H43A 108.7 . . ?
Cl2 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
F1 B1 F3 106.9(5) . . ?
F1 B1 F4 106.6(4) . . ?
F2 B1 F1 115.0(6) . . ?
F2 B1 F3 108.0(6) . . ?
F2 B1 F4 111.8(5) . . ?
F2' B1 F1' 107.0(9) . . ?
F2' B1 F3' 115.2(11) . . ?
F2' B1 F4 108.5(7) . . ?
F3' B1 F1' 100.4(9) . . ?
F3' B1 F4 115.8(6) . . ?
F4 B1 F3 108.2(4) . . ?
F4 B1 F1' 109.2(5) . . ?
C35 O3A C36A 102(3) . . ?
O3A C36A H36C 108.6 . . ?
O3A C36A H36D 108.6 . . ?
O3A C36A C37A 115(2) . . ?
H36C C36A H36D 107.5 . . ?
C37A C36A H36C 108.6 . . ?
C37A C36A H36D 108.6 . . ?
C42A C37A C36A 118(2) . . ?
C42A C37A C38A 120.0 . . ?
C38A C37A C36A 121(2) . . ?
C37A C42A H42A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
O2 C35A O3 125.2(5) . . ?
O2 C35A N1 125.4(4) . . ?
O3 C35A N1 109.3(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 F4 0.95 2.58 3.252(5) 128.1 1_655 yes
C17 H17 F1 0.95 2.63 3.403(8) 139.2 1_655 yes
C33 H33B F1 0.99 2.21 3.188(6) 169.8 . yes
C33 H33B F1' 0.99 2.45 3.387(11) 157.3 . yes

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 C33 N1 71.7(3) . . . . ?
Ni1 S2 C34 N1 -65.5(3) . . . . ?
Ni1 C28 C29 C30 -57.9(3) . . . . ?
Ni1 C28 C32 C31 61.0(3) . . . . ?
Ni1 C29 C30 C31 -62.3(3) . . . . ?
Ni1 C30 C31 C32 -60.1(3) . . . . ?
Ni1 C31 C32 C28 -60.0(3) . . . . ?
Fe1 P1 C2 C3 -83.0(3) . . . . ?
Fe1 P1 C2 C7 92.8(3) . . . . ?
Fe1 P1 C8 C9 -36.7(3) . . . . ?
Fe1 P1 C8 C13 147.4(3) . . . . ?
Fe1 P1 C14 C15 -30.0(3) . . . . ?
Fe1 P2 C15 C14 -38.1(3) . . . . ?
Fe1 P2 C16 C17 88.6(3) . . . . ?
Fe1 P2 C16 C21 -88.5(3) . . . . ?
Fe1 P2 C22 C23 -175.8(2) . . . . ?
Fe1 P2 C22 C27 4.6(4) . . . . ?
Fe1 S1 C33 N1 -0.6(3) . . . . ?
Fe1 S2 C34 N1 7.3(3) . . . . ?
P1 C2 C3 C4 176.0(3) . . . . ?
P1 C2 C7 C6 -176.0(3) . . . . ?
P1 C8 C9 C10 -176.1(3) . . . . ?
P1 C8 C13 C12 177.0(3) . . . . ?
P1 C14 C15 P2 43.1(3) . . . . ?
P2 C16 C17 C18 -177.6(3) . . . . ?
P2 C16 C21 C20 177.5(3) . . . . ?
P2 C22 C23 C24 179.3(3) . . . . ?
P2 C22 C27 C26 -178.8(3) . . . . ?
O3 C36 C37 C38 82.7(6) . . . . ?
O3 C36 C37 C42 -96.5(5) . . . . ?
N1 C35 O3A C36A 173.9(16) . . . . ?
C2 P1 C8 C9 93.3(3) . . . . ?
C2 P1 C8 C13 -82.6(3) . . . . ?
C2 P1 C14 C15 -158.0(2) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C2 C7 C6 0.0(6) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C5 C6 C7 C2 0.2(6) . . . . ?
C7 C2 C3 C4 0.1(6) . . . . ?
C8 P1 C2 C3 149.0(3) . . . . ?
C8 P1 C2 C7 -35.2(3) . . . . ?
C8 P1 C14 C15 95.1(3) . . . . ?
C8 C9 C10 C11 -0.9(6) . . . . ?
C9 C8 C13 C12 1.0(6) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C8 -1.0(6) . . . . ?
C13 C8 C9 C10 -0.1(6) . . . . ?
C14 P1 C2 C3 38.7(3) . . . . ?
C14 P1 C2 C7 -145.4(3) . . . . ?
C14 P1 C8 C9 -157.6(3) . . . . ?
C14 P1 C8 C13 26.5(3) . . . . ?
C15 P2 C16 C17 -32.3(3) . . . . ?
C15 P2 C16 C21 150.6(3) . . . . ?
C15 P2 C22 C23 -55.6(3) . . . . ?
C15 P2 C22 C27 124.7(3) . . . . ?
C16 P2 C15 C14 88.8(3) . . . . ?
C16 P2 C22 C23 53.9(3) . . . . ?
C16 P2 C22 C27 -125.7(3) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C16 C21 C20 0.2(5) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C19 C20 C21 C16 0.4(6) . . . . ?
C21 C16 C17 C18 -0.5(5) . . . . ?
C22 P2 C15 C14 -166.1(2) . . . . ?
C22 P2 C16 C17 -139.6(3) . . . . ?
C22 P2 C16 C21 43.3(3) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C22 C27 C26 1.6(6) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C25 C26 C27 C22 -1.2(7) . . . . ?
C27 C22 C23 C24 -1.1(6) . . . . ?
C28 C29 C30 Ni1 58.4(3) . . . . ?
C28 C29 C30 C31 -3.8(4) . . . . ?
C29 C28 C32 Ni1 -62.2(3) . . . . ?
C29 C28 C32 C31 -1.2(4) . . . . ?
C29 C30 C31 Ni1 63.2(3) . . . . ?
C29 C30 C31 C32 3.1(4) . . . . ?
C30 C31 C32 Ni1 58.8(3) . . . . ?
C30 C31 C32 C28 -1.2(4) . . . . ?
C32 C28 C29 Ni1 61.0(3) . . . . ?
C32 C28 C29 C30 3.1(4) . . . . ?
C33 N1 C34 S2 66.6(4) . . . . ?
C33 N1 C35 O2A -156(2) . . . . ?
C33 N1 C35 O3A 28(3) . . . . ?
C33 N1 C35A O2 11.7(6) . . . . ?
C33 N1 C35A O3 -169.4(3) . . . . ?
C34 N1 C33 S1 -70.4(4) . . . . ?
C34 N1 C35 O2A -6(3) . . . . ?
C34 N1 C35 O3A 176.7(15) . . . . ?
C34 N1 C35A O2 170.2(4) . . . . ?
C34 N1 C35A O3 -10.9(6) . . . . ?
C35 N1 C33 S1 74.9(17) . . . . ?
C35 N1 C34 S2 -94.9(9) . . . . ?
C35 O3A C36A C37A -86(3) . . . . ?
C36 O3 C35A O2 6.2(7) . . . . ?
C36 O3 C35A N1 -172.7(4) . . . . ?
C36 C37 C38 C39 -179.0(6) . . . . ?
C36 C37 C42 C41 179.3(6) . . . . ?
C37 C38 C39 C40 0.7(7) . . . . ?
C38 C37 C42 C41 0.0(7) . . . . ?
C38 C39 C40 C41 -1.7(8) . . . . ?
C39 C40 C41 C42 2.0(8) . . . . ?
C40 C41 C42 C37 -1.1(8) . . . . ?
C42 C37 C38 C39 0.2(7) . . . . ?
O2A C35 O3A C36A -3(3) . . . . ?
O3A C36A C37A C42A -69(4) . . . . ?
O3A C36A C37A C38A 104(3) . . . . ?
C36A C37A C42A C41A 173(2) . . . . ?
C36A C37A C38A C39A -173(3) . . . . ?
C37A C42A C41A C40A 0.0 . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
C42A C41A C40A C39A 0.0 . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
C35A O3 C36 C37 86.6(5) . . . . ?
C35A N1 C33 S1 90.5(4) . . . . ?
C35A N1 C34 S2 -91.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2001291'
loop_
_audit_author_name
_audit_author_address
'Wen-Bo Liu'
;Nankai University
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_audit_creation_date             2018-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H38 Fe N Ni O P2 S2, C H2 Cl2, B F4'
_chemical_formula_sum            'C42 H40 B Cl2 F4 Fe N Ni O P2 S2'
_chemical_formula_weight         973.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   17.8793(11)
_cell_length_b                   11.0429(5)
_cell_length_c                   22.4895(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.615(6)
_cell_angle_gamma                90
_cell_volume                     4208.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16134
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4530
_cell_measurement_theta_min      1.8940
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43090
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.905
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0010090000
_diffrn_orient_matrix_UB_12      0.0082774000
_diffrn_orient_matrix_UB_13      -0.0309917000
_diffrn_orient_matrix_UB_21      0.0418749000
_diffrn_orient_matrix_UB_22      -0.0017844000
_diffrn_orient_matrix_UB_23      0.0112380000
_diffrn_orient_matrix_UB_31      -0.0010485000
_diffrn_orient_matrix_UB_32      -0.0636498000
_diffrn_orient_matrix_UB_33      -0.0043563000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6564
_reflns_number_total             8586
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.000
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8586
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.067
_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)+(0.0945P)²+12.9566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.1987
_refine_special_details          ?
_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. Restrained distances
 F4A-B1 = F1-B1 = F3A-B1 = F3-B1 = F4-B1 = F2-B1
 1.35 with sigma of 0.005
 F2A-B1 = F1A-B1
 1.35 with sigma of 0.005
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4 \\sim
F1A-F2A \\sim F1A-F3A \\sim F1A-F4A ~
 F2A-F3A \\sim F2A-F4A \\sim F3A-F4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F3) = Uanis(F3A)
Uanis(F4) = Uanis(F4A)
Uanis(F2A) = Uanis(F2)
Uanis(F1A) = Uanis(F1)
4. Others
 Sof(F4A)=Sof(F3A)=Sof(F2A)=Sof(F1A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C42(H42A,H42B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), 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), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C39(H39), C40(H40)
5.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.25148(4) 0.31095(6) 0.16574(3) 0.0335(2) Uani 1 1 d . . . . .
Fe1 Fe 0.30090(4) 0.28680(6) 0.28269(3) 0.02611(19) Uani 1 1 d . . . . .
S1 S 0.37115(8) 0.35867(12) 0.22332(6) 0.0338(3) Uani 1 1 d . . . . .
S2 S 0.26252(8) 0.13632(11) 0.21293(5) 0.0320(3) Uani 1 1 d . . . . .
P1 P 0.19883(8) 0.24442(12) 0.31558(6) 0.0292(3) Uani 1 1 d . . . . .
P2 P 0.30086(8) 0.46846(11) 0.32546(6) 0.0286(3) Uani 1 1 d . . . . .
O1 O 0.4045(2) 0.2047(3) 0.40388(16) 0.0380(9) Uani 1 1 d . . . . .
N1 N 0.4224(3) 0.1190(4) 0.2221(2) 0.0377(10) Uani 1 1 d . . . . .
C1 C 0.3650(3) 0.2348(4) 0.3549(2) 0.0291(11) Uani 1 1 d . . . . .
C2 C 0.2023(3) 0.1054(5) 0.3610(2) 0.0356(12) Uani 1 1 d . . . . .
C3 C 0.2502(4) 0.0095(5) 0.3557(3) 0.0464(14) Uani 1 1 d . . . . .
H3 H 0.281142 0.016218 0.329613 0.056 Uiso 1 1 calc R . . . .
C4 C 0.2517(5) -0.0965(6) 0.3896(4) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.282133 -0.161653 0.384665 0.077 Uiso 1 1 calc R . . . .
C5 C 0.2092(5) -0.1059(7) 0.4298(3) 0.071(3) Uani 1 1 d . . . . .
H5 H 0.212273 -0.175957 0.453385 0.085 Uiso 1 1 calc R . . . .
C6 C 0.1621(6) -0.0132(8) 0.4357(3) 0.071(3) Uani 1 1 d . . . . .
H6 H 0.132265 -0.020716 0.462612 0.085 Uiso 1 1 calc R . . . .
C7 C 0.1582(4) 0.0951(6) 0.4009(3) 0.0528(17) Uani 1 1 d . . . . .
H7 H 0.126079 0.158638 0.405030 0.063 Uiso 1 1 calc R . . . .
C8 C 0.1005(3) 0.2344(5) 0.2574(2) 0.0345(11) Uani 1 1 d . . . . .
C9 C 0.0749(3) 0.1256(6) 0.2266(3) 0.0405(13) Uani 1 1 d . . . . .
H9 H 0.105490 0.056209 0.238593 0.049 Uiso 1 1 calc R . . . .
C10 C 0.0031(4) 0.1200(7) 0.1776(3) 0.0538(17) Uani 1 1 d . . . . .
H10 H -0.013553 0.047481 0.156515 0.065 Uiso 1 1 calc R . . . .
C11 C -0.0433(4) 0.2237(7) 0.1605(3) 0.0542(17) Uani 1 1 d . . . . .
H11 H -0.091236 0.220031 0.128290 0.065 Uiso 1 1 calc R . . . .
C12 C -0.0187(4) 0.3300(7) 0.1907(3) 0.0595(19) Uani 1 1 d . . . . .
H12 H -0.050411 0.398390 0.179247 0.071 Uiso 1 1 calc R . . . .
C13 C 0.0536(4) 0.3383(6) 0.2389(3) 0.0466(14) Uani 1 1 d . . . . .
H13 H 0.070394 0.412118 0.258554 0.056 Uiso 1 1 calc R . . . .
C14 C 0.1901(4) 0.3645(5) 0.3686(2) 0.0384(13) Uani 1 1 d . . . . .
H14 H 0.155008 0.358315 0.391349 0.046 Uiso 1 1 calc R . . . .
C15 C 0.2358(4) 0.4606(5) 0.3734(2) 0.0363(12) Uani 1 1 d . . . . .
H15 H 0.234672 0.523239 0.400813 0.044 Uiso 1 1 calc R . . . .
C16 C 0.3942(3) 0.5267(5) 0.3788(2) 0.0362(12) Uani 1 1 d . . . . .
C17 C 0.4663(3) 0.4841(5) 0.3766(2) 0.0390(13) Uani 1 1 d . . . . .
H17 H 0.467395 0.425196 0.347324 0.047 Uiso 1 1 calc R . . . .
C18 C 0.5367(4) 0.5281(6) 0.4173(3) 0.0464(14) Uani 1 1 d . . . . .
H18 H 0.584664 0.497633 0.416010 0.056 Uiso 1 1 calc R . . . .
C19 C 0.5352(4) 0.6176(6) 0.4599(3) 0.0498(17) Uani 1 1 d . . . . .
H19 H 0.582373 0.648036 0.486921 0.060 Uiso 1 1 calc R . . . .
C20 C 0.4643(4) 0.6620(5) 0.4627(3) 0.0513(17) Uani 1 1 d . . . . .
H20 H 0.463656 0.722004 0.491614 0.062 Uiso 1 1 calc R . . . .
C21 C 0.3937(4) 0.6170(5) 0.4223(3) 0.0446(14) Uani 1 1 d . . . . .
H21 H 0.345911 0.647024 0.424179 0.054 Uiso 1 1 calc R . . . .
C22 C 0.2624(3) 0.5986(4) 0.2745(2) 0.0304(11) Uani 1 1 d . . . . .
C23 C 0.3077(4) 0.6508(5) 0.2415(3) 0.0386(12) Uani 1 1 d . . . . .
H23 H 0.358660 0.622966 0.247432 0.046 Uiso 1 1 calc R . . . .
C24 C 0.2774(4) 0.7440(5) 0.1997(3) 0.0459(14) Uani 1 1 d . . . . .
H24 H 0.307673 0.778019 0.177204 0.055 Uiso 1 1 calc R . . . .
C25 C 0.2015(4) 0.7870(5) 0.1912(3) 0.0490(16) Uani 1 1 d . . . . .
H25 H 0.180869 0.849562 0.163098 0.059 Uiso 1 1 calc R . . . .
C26 C 0.1573(4) 0.7363(6) 0.2248(3) 0.0532(16) Uani 1 1 d . . . . .
H26 H 0.107130 0.766331 0.219851 0.064 Uiso 1 1 calc R . . . .
C27 C 0.1860(4) 0.6422(6) 0.2653(3) 0.0465(14) Uani 1 1 d . . . . .
H27 H 0.154745 0.607323 0.286776 0.056 Uiso 1 1 calc R . . . .
C28 C 0.1648(6) 0.4431(7) 0.1253(3) 0.074(3) Uani 1 1 d . . . . .
H28 H 0.147191 0.503794 0.146186 0.089 Uiso 1 1 calc R . . . .
C29 C 0.2292(5) 0.4504(8) 0.1011(3) 0.073(2) Uani 1 1 d . . . . .
H29 H 0.263264 0.516029 0.105912 0.088 Uiso 1 1 calc R . . . .
C30 C 0.2330(5) 0.3455(9) 0.0697(3) 0.070(2) Uani 1 1 d . . . . .
H30 H 0.268113 0.330237 0.047727 0.084 Uiso 1 1 calc R . . . .
C31 C 0.1777(4) 0.2680(7) 0.0759(3) 0.0559(18) Uani 1 1 d . . . . .
H31 H 0.169881 0.189753 0.059745 0.067 Uiso 1 1 calc R . . . .
C32 C 0.1325(4) 0.3236(7) 0.1110(3) 0.0550(18) Uani 1 1 d . . . . .
H32 H 0.091243 0.289553 0.122055 0.066 Uiso 1 1 calc R . . . .
C33 C 0.4311(4) 0.2380(5) 0.2002(3) 0.0417(13) Uani 1 1 d . . . . .
H33A H 0.416220 0.236034 0.154778 0.050 Uiso 1 1 calc R . . . .
H33B H 0.486359 0.260564 0.216210 0.050 Uiso 1 1 calc R . . . .
C34 C 0.3465(4) 0.0674(5) 0.1913(3) 0.0411(13) Uani 1 1 d . . . . .
H34A H 0.348678 -0.018400 0.200881 0.049 Uiso 1 1 calc R . . . .
H34B H 0.335278 0.075386 0.146331 0.049 Uiso 1 1 calc R . . . .
C35 C 0.4633(3) 0.0873(5) 0.2851(2) 0.0357(12) Uani 1 1 d . . . . .
C36 C 0.4430(3) -0.0168(5) 0.3123(3) 0.0375(12) Uani 1 1 d . . . . .
H36 H 0.400320 -0.063656 0.289317 0.045 Uiso 1 1 calc R . . . .
C37 C 0.4861(4) -0.0509(5) 0.3733(3) 0.0414(13) Uani 1 1 d . . . . .
H37 H 0.471689 -0.120762 0.390023 0.050 Uiso 1 1 calc R . . . .
C38 C 0.5497(3) 0.0162(6) 0.4098(3) 0.0416(13) Uani 1 1 d . . . . .
C39 C 0.5683(3) 0.1199(6) 0.3832(3) 0.0433(14) Uani 1 1 d . . . . .
H39 H 0.610033 0.167769 0.406748 0.052 Uiso 1 1 calc R . . . .
C40 C 0.5266(4) 0.1550(6) 0.3225(3) 0.0427(13) Uani 1 1 d . . . . .
H40 H 0.541317 0.225327 0.306329 0.051 Uiso 1 1 calc R . . . .
C41 C 0.5940(4) -0.0204(7) 0.4762(3) 0.0599(18) Uani 1 1 d . . . . .
H41A H 0.567269 0.010699 0.503786 0.090 Uiso 1 1 calc GR . . . .
H41B H 0.646558 0.011953 0.487990 0.090 Uiso 1 1 calc GR . . . .
H41C H 0.596426 -0.107110 0.479089 0.090 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.0277(3) 0.8519(5) 0.5320(2) 0.1740(18) Uani 1 1 d . . . . .
Cl2 Cl -0.0194(3) 0.6204(5) 0.5623(3) 0.188(2) Uani 1 1 d . . . . .
C42 C 0.0319(8) 0.6898(13) 0.5215(7) 0.137(5) Uani 1 1 d . . . . .
H42A H 0.009693 0.669675 0.477355 0.165 Uiso 1 1 calc R . . . .
H42B H 0.086325 0.662706 0.536072 0.165 Uiso 1 1 calc R . . . .
F1 F 0.2883(4) 0.6455(6) 0.5578(4) 0.140(3) Uani 0.906(4) 1 d D . P A 1
F2 F 0.2665(3) 0.4569(4) 0.5223(2) 0.0708(14) Uani 0.906(4) 1 d D . P A 1
F3 F 0.1924(4) 0.5418(5) 0.5721(2) 0.108(2) Uani 0.906(4) 1 d D . P A 1
F4 F 0.1835(4) 0.6062(5) 0.47538(19) 0.094(2) Uani 0.906(4) 1 d D . P A 1
B1 B 0.2318(3) 0.5630(5) 0.5307(2) 0.064(2) Uani 1 1 d D . . . .
F4A F 0.270(2) 0.618(3) 0.4952(16) 0.094(2) Uani 0.094(4) 1 d D . P A 2
F3A F 0.2835(18) 0.510(3) 0.5813(10) 0.108(2) Uani 0.094(4) 1 d D . P A 2
F2A F 0.1909(19) 0.650(2) 0.5500(15) 0.0708(14) Uani 0.094(4) 1 d D . P A 2
F1A F 0.1799(19) 0.481(3) 0.4964(18) 0.140(3) Uani 0.094(4) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.5071(9) . ?
Ni1 S1 2.1826(16) . ?
Ni1 S2 2.1795(14) . ?
Ni1 C28 2.111(6) . ?
Ni1 C29 2.067(7) . ?
Ni1 C30 2.112(6) . ?
Ni1 C31 2.085(6) . ?
Ni1 C32 2.095(6) . ?
Fe1 S1 2.2497(14) . ?
Fe1 S2 2.2374(13) . ?
Fe1 P1 2.2268(15) . ?
Fe1 P2 2.2249(14) . ?
Fe1 C1 1.759(5) . ?
S1 C33 1.884(6) . ?
S2 C34 1.880(6) . ?
P1 C2 1.834(5) . ?
P1 C8 1.829(5) . ?
P1 C14 1.823(5) . ?
P2 C15 1.824(5) . ?
P2 C16 1.833(6) . ?
P2 C22 1.830(5) . ?
O1 C1 1.151(6) . ?
N1 C33 1.429(7) . ?
N1 C34 1.430(8) . ?
N1 C35 1.416(7) . ?
C2 C3 1.390(9) . ?
C2 C7 1.375(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.418(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(8) . ?
C8 C13 1.404(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.402(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.357(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.400(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.323(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(8) . ?
C16 C21 1.399(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(8) . ?
C22 C27 1.401(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.423(12) . ?
C28 C32 1.436(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.350(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.434(10) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.403(8) . ?
C35 C40 1.393(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.394(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(8) . ?
C38 C39 1.381(9) . ?
C38 C41 1.505(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(8) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
Cl1 C42 1.810(15) . ?
Cl2 C42 1.676(13) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
F1 B1 1.353(5) . ?
F2 B1 1.367(4) . ?
F3 B1 1.356(4) . ?
F4 B1 1.354(4) . ?
B1 F4A 1.351(5) . ?
B1 F3A 1.348(5) . ?
B1 F2A 1.356(5) . ?
B1 F1A 1.350(5) . ?

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 Fe1 56.83(4) . . ?
S2 Ni1 Fe1 56.51(4) . . ?
S2 Ni1 S1 90.31(5) . . ?
C28 Ni1 Fe1 119.36(19) . . ?
C28 Ni1 S1 122.3(3) . . ?
C28 Ni1 S2 139.6(3) . . ?
C28 Ni1 C30 65.2(3) . . ?
C29 Ni1 Fe1 137.8(3) . . ?
C29 Ni1 S1 99.8(2) . . ?
C29 Ni1 S2 165.6(3) . . ?
C29 Ni1 C28 39.8(3) . . ?
C29 Ni1 C30 38.2(3) . . ?
C29 Ni1 C31 64.4(3) . . ?
C29 Ni1 C32 66.8(3) . . ?
C30 Ni1 Fe1 168.3(2) . . ?
C30 Ni1 S1 111.5(2) . . ?
C30 Ni1 S2 128.2(3) . . ?
C31 Ni1 Fe1 153.4(2) . . ?
C31 Ni1 S1 145.8(2) . . ?
C31 Ni1 S2 101.6(2) . . ?
C31 Ni1 C28 65.7(3) . . ?
C31 Ni1 C30 37.5(3) . . ?
C31 Ni1 C32 40.1(3) . . ?
C32 Ni1 Fe1 125.14(18) . . ?
C32 Ni1 S1 162.2(2) . . ?
C32 Ni1 S2 105.2(2) . . ?
C32 Ni1 C28 39.9(3) . . ?
C32 Ni1 C30 65.7(3) . . ?
S1 Fe1 Ni1 54.30(4) . . ?
S2 Fe1 Ni1 54.33(4) . . ?
S2 Fe1 S1 87.15(5) . . ?
P1 Fe1 Ni1 108.61(5) . . ?
P1 Fe1 S1 160.62(6) . . ?
P1 Fe1 S2 88.65(5) . . ?
P2 Fe1 Ni1 108.00(4) . . ?
P2 Fe1 S1 90.91(5) . . ?
P2 Fe1 S2 158.50(6) . . ?
P2 Fe1 P1 86.13(5) . . ?
C1 Fe1 Ni1 155.64(17) . . ?
C1 Fe1 S1 109.90(17) . . ?
C1 Fe1 S2 111.62(16) . . ?
C1 Fe1 P1 89.22(17) . . ?
C1 Fe1 P2 89.17(16) . . ?
Ni1 S1 Fe1 68.88(5) . . ?
C33 S1 Ni1 101.6(2) . . ?
C33 S1 Fe1 112.89(18) . . ?
Ni1 S2 Fe1 69.15(4) . . ?
C34 S2 Ni1 100.82(19) . . ?
C34 S2 Fe1 112.98(19) . . ?
C2 P1 Fe1 118.4(2) . . ?
C8 P1 Fe1 118.49(17) . . ?
C8 P1 C2 101.7(2) . . ?
C14 P1 Fe1 108.4(2) . . ?
C14 P1 C2 103.8(2) . . ?
C14 P1 C8 104.4(3) . . ?
C15 P2 Fe1 107.54(18) . . ?
C15 P2 C16 104.4(3) . . ?
C15 P2 C22 103.0(2) . . ?
C16 P2 Fe1 118.27(19) . . ?
C22 P2 Fe1 119.29(16) . . ?
C22 P2 C16 102.4(2) . . ?
C33 N1 C34 113.0(5) . . ?
C35 N1 C33 119.6(5) . . ?
C35 N1 C34 119.6(5) . . ?
O1 C1 Fe1 176.0(5) . . ?
C3 C2 P1 120.1(4) . . ?
C7 C2 P1 120.5(5) . . ?
C7 C2 C3 119.3(6) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(7) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(8) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(7) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 119.5(7) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 P1 119.8(4) . . ?
C9 C8 C13 119.2(5) . . ?
C13 C8 P1 120.6(4) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.1(6) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.5(6) . . ?
C12 C13 H13 120.2 . . ?
P1 C14 H14 121.4 . . ?
C15 C14 P1 117.3(4) . . ?
C15 C14 H14 121.4 . . ?
P2 C15 H15 120.6 . . ?
C14 C15 P2 118.9(4) . . ?
C14 C15 H15 120.6 . . ?
C17 C16 P2 121.3(4) . . ?
C17 C16 C21 118.7(5) . . ?
C21 C16 P2 120.0(5) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(6) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(6) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 P2 119.7(4) . . ?
C23 C22 C27 119.2(5) . . ?
C27 C22 P2 121.0(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(6) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(6) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.9(6) . . ?
C26 C27 H27 120.1 . . ?
Ni1 C28 H28 126.9 . . ?
C29 C28 Ni1 68.4(4) . . ?
C29 C28 H28 126.8 . . ?
C29 C28 C32 106.5(6) . . ?
C32 C28 Ni1 69.4(4) . . ?
C32 C28 H28 126.8 . . ?
Ni1 C29 H29 121.8 . . ?
C28 C29 Ni1 71.8(4) . . ?
C28 C29 H29 125.4 . . ?
C30 C29 Ni1 72.7(4) . . ?
C30 C29 C28 109.1(7) . . ?
C30 C29 H29 125.4 . . ?
Ni1 C30 H30 126.8 . . ?
C29 C30 Ni1 69.1(4) . . ?
C29 C30 H30 125.5 . . ?
C31 C30 Ni1 70.2(4) . . ?
C31 C30 C29 109.0(7) . . ?
C31 C30 H30 125.5 . . ?
Ni1 C31 H31 124.0 . . ?
C30 C31 Ni1 72.3(4) . . ?
C30 C31 H31 124.9 . . ?
C30 C31 C32 110.2(7) . . ?
C32 C31 Ni1 70.3(3) . . ?
C32 C31 H31 124.9 . . ?
Ni1 C32 H32 124.0 . . ?
C28 C32 Ni1 70.7(4) . . ?
C28 C32 H32 127.5 . . ?
C31 C32 Ni1 69.6(4) . . ?
C31 C32 C28 105.1(7) . . ?
C31 C32 H32 127.5 . . ?
S1 C33 H33A 108.5 . . ?
S1 C33 H33B 108.5 . . ?
N1 C33 S1 114.9(4) . . ?
N1 C33 H33A 108.5 . . ?
N1 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
S2 C34 H34A 108.5 . . ?
S2 C34 H34B 108.5 . . ?
N1 C34 S2 115.2(4) . . ?
N1 C34 H34A 108.5 . . ?
N1 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C36 C35 N1 121.1(5) . . ?
C40 C35 N1 122.2(5) . . ?
C40 C35 C36 116.7(5) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(5) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C41 121.1(6) . . ?
C39 C38 C37 116.9(5) . . ?
C39 C38 C41 121.9(6) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 122.1(6) . . ?
C40 C39 H39 119.0 . . ?
C35 C40 H40 119.2 . . ?
C39 C40 C35 121.5(5) . . ?
C39 C40 H40 119.2 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl1 C42 H42A 109.8 . . ?
Cl1 C42 H42B 109.8 . . ?
Cl2 C42 Cl1 109.2(8) . . ?
Cl2 C42 H42A 109.8 . . ?
Cl2 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
F1 B1 F2 109.5(5) . . ?
F1 B1 F3 106.5(6) . . ?
F1 B1 F4 110.0(6) . . ?
F3 B1 F2 107.8(5) . . ?
F4 B1 F2 111.1(4) . . ?
F4 B1 F3 111.9(5) . . ?
F4A B1 F2A 107.4(10) . . ?
F3A B1 F4A 110.7(10) . . ?
F3A B1 F2A 109.2(10) . . ?
F3A B1 F1A 110.7(10) . . ?
F1A B1 F4A 110.5(10) . . ?
F1A B1 F2A 108.3(10) . . ?

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 C33 N1 -70.5(4) . . . . ?
Ni1 S2 C34 N1 72.2(4) . . . . ?
Ni1 C28 C29 C30 63.5(5) . . . . ?
Ni1 C28 C32 C31 -61.5(4) . . . . ?
Ni1 C29 C30 C31 59.0(5) . . . . ?
Ni1 C30 C31 C32 60.4(4) . . . . ?
Ni1 C31 C32 C28 62.2(4) . . . . ?
Fe1 S1 C33 N1 1.3(5) . . . . ?
Fe1 S2 C34 N1 0.4(5) . . . . ?
Fe1 P1 C2 C3 -23.2(5) . . . . ?
Fe1 P1 C2 C7 156.3(4) . . . . ?
Fe1 P1 C8 C9 86.6(4) . . . . ?
Fe1 P1 C8 C13 -87.2(5) . . . . ?
Fe1 P1 C14 C15 8.0(5) . . . . ?
Fe1 P2 C15 C14 -10.9(5) . . . . ?
Fe1 P2 C16 C17 22.4(5) . . . . ?
Fe1 P2 C16 C21 -158.4(4) . . . . ?
Fe1 P2 C22 C23 -76.2(5) . . . . ?
Fe1 P2 C22 C27 99.9(4) . . . . ?
P1 C2 C3 C4 -179.0(5) . . . . ?
P1 C2 C7 C6 -179.8(5) . . . . ?
P1 C8 C9 C10 -173.6(4) . . . . ?
P1 C8 C13 C12 174.9(5) . . . . ?
P1 C14 C15 P2 2.0(7) . . . . ?
P2 C16 C17 C18 -179.6(4) . . . . ?
P2 C16 C21 C20 -179.7(4) . . . . ?
P2 C22 C23 C24 175.8(4) . . . . ?
P2 C22 C27 C26 -177.1(5) . . . . ?
N1 C35 C36 C37 176.7(5) . . . . ?
N1 C35 C40 C39 -177.1(5) . . . . ?
C2 P1 C8 C9 -45.1(5) . . . . ?
C2 P1 C8 C13 141.2(5) . . . . ?
C2 P1 C14 C15 134.7(5) . . . . ?
C2 C3 C4 C5 -2.6(10) . . . . ?
C3 C2 C7 C6 -0.2(9) . . . . ?
C3 C4 C5 C6 2.5(11) . . . . ?
C4 C5 C6 C7 -1.3(11) . . . . ?
C5 C6 C7 C2 0.2(10) . . . . ?
C7 C2 C3 C4 1.4(9) . . . . ?
C8 P1 C2 C3 108.5(5) . . . . ?
C8 P1 C2 C7 -72.0(5) . . . . ?
C8 P1 C14 C15 -119.2(5) . . . . ?
C8 C9 C10 C11 -1.2(9) . . . . ?
C9 C8 C13 C12 1.1(9) . . . . ?
C9 C10 C11 C12 0.7(10) . . . . ?
C10 C11 C12 C13 0.7(11) . . . . ?
C11 C12 C13 C8 -1.6(10) . . . . ?
C13 C8 C9 C10 0.2(8) . . . . ?
C14 P1 C2 C3 -143.3(5) . . . . ?
C14 P1 C2 C7 36.2(5) . . . . ?
C14 P1 C8 C9 -152.8(4) . . . . ?
C14 P1 C8 C13 33.4(5) . . . . ?
C15 P2 C16 C17 141.9(4) . . . . ?
C15 P2 C16 C21 -38.9(5) . . . . ?
C15 P2 C22 C23 164.8(4) . . . . ?
C15 P2 C22 C27 -19.0(5) . . . . ?
C16 P2 C15 C14 -137.4(5) . . . . ?
C16 P2 C22 C23 56.6(5) . . . . ?
C16 P2 C22 C27 -127.2(5) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C17 C16 C21 C20 -0.5(8) . . . . ?
C17 C18 C19 C20 0.9(9) . . . . ?
C18 C19 C20 C21 -0.2(9) . . . . ?
C19 C20 C21 C16 0.1(9) . . . . ?
C21 C16 C17 C18 1.2(8) . . . . ?
C22 P2 C15 C14 115.9(5) . . . . ?
C22 P2 C16 C17 -111.0(4) . . . . ?
C22 P2 C16 C21 68.2(5) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C23 C22 C27 C26 -0.9(9) . . . . ?
C23 C24 C25 C26 0.1(10) . . . . ?
C24 C25 C26 C27 -1.5(10) . . . . ?
C25 C26 C27 C22 1.9(10) . . . . ?
C27 C22 C23 C24 -0.5(8) . . . . ?
C28 C29 C30 Ni1 -62.9(5) . . . . ?
C28 C29 C30 C31 -3.9(8) . . . . ?
C29 C28 C32 Ni1 58.6(4) . . . . ?
C29 C28 C32 C31 -2.8(6) . . . . ?
C29 C30 C31 Ni1 -58.3(5) . . . . ?
C29 C30 C31 C32 2.1(8) . . . . ?
C30 C31 C32 Ni1 -61.7(5) . . . . ?
C30 C31 C32 C28 0.6(7) . . . . ?
C32 C28 C29 Ni1 -59.3(4) . . . . ?
C32 C28 C29 C30 4.2(7) . . . . ?
C33 N1 C34 S2 -71.4(5) . . . . ?
C33 N1 C35 C36 165.3(5) . . . . ?
C33 N1 C35 C40 -16.7(8) . . . . ?
C34 N1 C33 S1 70.1(5) . . . . ?
C34 N1 C35 C36 18.4(7) . . . . ?
C34 N1 C35 C40 -163.6(5) . . . . ?
C35 N1 C33 S1 -78.9(6) . . . . ?
C35 N1 C34 S2 77.6(6) . . . . ?
C35 C36 C37 C38 0.6(9) . . . . ?
C36 C35 C40 C39 1.0(8) . . . . ?
C36 C37 C38 C39 0.8(8) . . . . ?
C36 C37 C38 C41 178.3(6) . . . . ?
C37 C38 C39 C40 -1.2(9) . . . . ?
C38 C39 C40 C35 0.4(9) . . . . ?
C40 C35 C36 C37 -1.5(8) . . . . ?
C41 C38 C39 C40 -178.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.804
_oxdiff_exptl_absorpt_empirical_full_min 0.635
