# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_p-1
_database_code_depnum_ccdc_archive 'CCDC 1566713'
_audit_update_record             
;
2017-08-04 deposited with the CCDC.
2017-09-15 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H45 Fe Ni O P2 S2, B F4, C H2 Cl2'
_chemical_formula_sum            'C45 H47 B Cl2 F4 Fe Ni O P2 S2'
_chemical_formula_weight         1002.15
_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'
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                   12.4756(13)
_cell_length_b                   13.5051(14)
_cell_length_c                   14.9627(15)
_cell_angle_alpha                75.1978(9)
_cell_angle_beta                 75.7266(9)
_cell_angle_gamma                70.1808(9)
_cell_volume                     2257.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.625
_cell_measurement_theta_min      2.365
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0626 before and 0.0384 after correction.
The Ratio of minimum to maximum transmission is 0.8514.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32572
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.642
_diffrn_reflns_theta_min         1.761
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKE APEXII'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8205
_reflns_number_total             10460
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    ?
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         10460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.026
_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)+(0.0393P)²+3.1979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0997
_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.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C75(H75A,H75B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C)
;
_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
C1 C 0.1082(2) 0.4936(2) 0.38976(19) 0.0229(5) Uani 1 1 d . . . . .
H1A H 0.0921 0.4545 0.4531 0.027 Uiso 1 1 calc R . . . .
H1B H 0.0511 0.4935 0.3560 0.027 Uiso 1 1 calc R . . . .
C2 C 0.2271(2) 0.4337(2) 0.34302(19) 0.0225(5) Uani 1 1 d . . . . .
H2A H 0.2367 0.4655 0.2767 0.027 Uiso 1 1 calc R . . . .
H2B H 0.2281 0.3604 0.3480 0.027 Uiso 1 1 calc R . . . .
C3 C 0.3320(2) 0.4306(2) 0.38015(19) 0.0220(5) Uani 1 1 d . . . . .
H3A H 0.4014 0.3944 0.3410 0.026 Uiso 1 1 calc R . . . .
H3B H 0.3301 0.3877 0.4430 0.026 Uiso 1 1 calc R . . . .
C4 C 0.3201(2) 0.7909(2) 0.07230(17) 0.0186(5) Uani 1 1 d . . . . .
C5 C 0.3917(2) 0.8215(2) -0.01091(18) 0.0244(6) Uani 1 1 d . . . . .
H5 H 0.4709 0.8045 -0.0132 0.029 Uiso 1 1 calc R . . . .
C6 C 0.3432(3) 0.8774(2) -0.08961(19) 0.0282(6) Uani 1 1 d . . . . .
H6 H 0.3905 0.8971 -0.1453 0.034 Uiso 1 1 calc R . . . .
C7 C 0.2249(3) 0.9043(2) -0.08659(19) 0.0285(6) Uani 1 1 d . . . . .
H7 H 0.1935 0.9418 -0.1402 0.034 Uiso 1 1 calc R . . . .
C8 C 0.1533(2) 0.8756(2) -0.00407(18) 0.0255(6) Uani 1 1 d . . . . .
H8 H 0.0740 0.8938 -0.0020 0.031 Uiso 1 1 calc R . . . .
C9 C 0.2011(2) 0.8190(2) 0.07601(17) 0.0189(5) Uani 1 1 d . . . . .
C10 C 0.1814(2) 0.7855(2) 0.48925(18) 0.0245(6) Uani 1 1 d . . . . .
C11 C 0.0858(2) 0.7581(2) 0.55482(18) 0.0237(6) Uani 1 1 d . . . . .
C12 C 0.1293(2) 0.6788(2) 0.62920(18) 0.0218(5) Uani 1 1 d . . . . .
C13 C 0.2537(2) 0.6547(2) 0.61020(18) 0.0221(5) Uani 1 1 d . . . . .
C14 C 0.2841(2) 0.7212(2) 0.52497(18) 0.0252(6) Uani 1 1 d . . . . .
C15 C 0.4041(3) 0.7263(3) 0.4812(2) 0.0423(8) Uani 1 1 d . . . . .
H15A H 0.4582 0.6565 0.4940 0.064 Uiso 1 1 calc GR . . . .
H15B H 0.4223 0.7757 0.5068 0.064 Uiso 1 1 calc GR . . . .
H15C H 0.4088 0.7500 0.4145 0.064 Uiso 1 1 calc GR . . . .
C16 C 0.1732(3) 0.8767(3) 0.4063(2) 0.0400(8) Uani 1 1 d . . . . .
H16A H 0.2315 0.8542 0.3541 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.1849 0.9363 0.4223 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.0980 0.8979 0.3895 0.060 Uiso 1 1 calc GR . . . .
C17 C -0.0402(3) 0.8103(3) 0.5492(2) 0.0374(7) Uani 1 1 d . . . . .
H17A H -0.0479 0.8473 0.4861 0.056 Uiso 1 1 calc GR . . . .
H17B H -0.0735 0.8605 0.5911 0.056 Uiso 1 1 calc GR . . . .
H17C H -0.0797 0.7565 0.5668 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.0602(3) 0.6335(3) 0.7177(2) 0.0336(7) Uani 1 1 d . . . . .
H18A H -0.0171 0.6467 0.7082 0.050 Uiso 1 1 calc GR . . . .
H18B H 0.0578 0.6672 0.7677 0.050 Uiso 1 1 calc GR . . . .
H18C H 0.0957 0.5577 0.7339 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.3334(3) 0.5807(3) 0.6750(2) 0.0391(8) Uani 1 1 d . . . . .
H19A H 0.2970 0.5298 0.7168 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.3506 0.6213 0.7108 0.059 Uiso 1 1 calc GR . . . .
H19C H 0.4038 0.5434 0.6390 0.059 Uiso 1 1 calc GR . . . .
C20 C 0.5956(2) 0.5950(2) 0.08720(18) 0.0239(6) Uani 1 1 d . . . . .
H20 H 0.6167 0.6572 0.0773 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6736(2) 0.5054(2) 0.0542(2) 0.0296(6) Uani 1 1 d . . . . .
H21 H 0.7469 0.5078 0.0221 0.036 Uiso 1 1 calc R . . . .
C22 C 0.6432(2) 0.4125(2) 0.0687(2) 0.0279(6) Uani 1 1 d . . . . .
H22 H 0.6966 0.3523 0.0477 0.033 Uiso 1 1 calc R . . . .
C23 C 0.5337(2) 0.4090(2) 0.11422(19) 0.0270(6) Uani 1 1 d . . . . .
H23 H 0.5127 0.3469 0.1231 0.032 Uiso 1 1 calc R . . . .
C24 C 0.4551(2) 0.4986(2) 0.14674(18) 0.0216(5) Uani 1 1 d . . . . .
H24 H 0.3809 0.4964 0.1767 0.026 Uiso 1 1 calc R . . . .
C25 C 0.4855(2) 0.5916(2) 0.13523(16) 0.0179(5) Uani 1 1 d . . . . .
C26 C 0.6099(2) 0.7859(2) 0.27295(19) 0.0265(6) Uani 1 1 d . . . . .
H26 H 0.6752 0.7500 0.3005 0.032 Uiso 1 1 calc R . . . .
C27 C 0.5713(3) 0.8962(2) 0.2562(2) 0.0305(6) Uani 1 1 d . . . . .
H27 H 0.6108 0.9347 0.2722 0.037 Uiso 1 1 calc R . . . .
C28 C 0.4735(3) 0.9497(2) 0.2155(2) 0.0346(7) Uani 1 1 d . . . . .
H28 H 0.4468 1.0242 0.2051 0.042 Uiso 1 1 calc R . . . .
C29 C 0.4156(2) 0.8927(2) 0.1903(2) 0.0263(6) Uani 1 1 d . . . . .
H29 H 0.3504 0.9289 0.1626 0.032 Uiso 1 1 calc R . . . .
C30 C 0.4549(2) 0.7811(2) 0.20637(17) 0.0181(5) Uani 1 1 d . . . . .
C31 C 0.5521(2) 0.7282(2) 0.24893(18) 0.0211(5) Uani 1 1 d . . . . .
H31 H 0.5780 0.6537 0.2612 0.025 Uiso 1 1 calc R . . . .
C32 C 0.0554(2) 0.9926(2) 0.1951(2) 0.0273(6) Uani 1 1 d . . . . .
H32 H 0.1215 0.9941 0.1501 0.033 Uiso 1 1 calc R . . . .
C33 C 0.0223(2) 0.8990(2) 0.22568(17) 0.0197(5) Uani 1 1 d . . . . .
C34 C -0.0774(2) 0.8979(2) 0.29296(18) 0.0237(6) Uani 1 1 d . . . . .
H34 H -0.0998 0.8357 0.3141 0.028 Uiso 1 1 calc R . . . .
C35 C -0.1431(2) 0.9899(2) 0.32811(19) 0.0305(7) Uani 1 1 d . . . . .
H35 H -0.2100 0.9893 0.3724 0.037 Uiso 1 1 calc R . . . .
C36 C -0.1097(3) 1.0827(3) 0.2976(2) 0.0359(7) Uani 1 1 d . . . . .
H36 H -0.1540 1.1442 0.3214 0.043 Uiso 1 1 calc R . . . .
C37 C -0.0105(3) 1.0837(2) 0.2319(2) 0.0353(7) Uani 1 1 d . . . . .
H37 H 0.0124 1.1458 0.2122 0.042 Uiso 1 1 calc R . . . .
C38 C 0.0638(2) 0.6149(2) 0.13857(18) 0.0247(6) Uani 1 1 d . . . . .
H38 H 0.1330 0.5710 0.1575 0.030 Uiso 1 1 calc R . . . .
C39 C 0.0024(3) 0.5745(3) 0.0980(2) 0.0331(7) Uani 1 1 d . . . . .
H39 H 0.0298 0.5034 0.0906 0.040 Uiso 1 1 calc R . . . .
C40 C -0.0995(3) 0.6407(3) 0.0685(2) 0.0392(8) Uani 1 1 d . . . . .
H40 H -0.1396 0.6141 0.0400 0.047 Uiso 1 1 calc R . . . .
C41 C -0.1422(3) 0.7455(3) 0.0810(2) 0.0404(8) Uani 1 1 d . . . . .
H41 H -0.2113 0.7891 0.0618 0.048 Uiso 1 1 calc R . . . .
C42 C -0.0821(2) 0.7859(2) 0.1222(2) 0.0305(6) Uani 1 1 d . . . . .
H42 H -0.1111 0.8567 0.1307 0.037 Uiso 1 1 calc R . . . .
C43 C 0.0219(2) 0.7207(2) 0.15097(17) 0.0201(5) Uani 1 1 d . . . . .
C76 C 0.1940(2) 0.4940(2) 0.56591(18) 0.0225(5) Uani 1 1 d . . . . .
Fe1 Fe 0.19773(3) 0.62166(3) 0.50253(2) 0.01717(9) Uani 1 1 d . . . . .
Ni1 Ni 0.23119(2) 0.67100(2) 0.28262(2) 0.01407(8) Uani 1 1 d . . . . .
O1 O 0.19019(19) 0.41346(17) 0.61473(15) 0.0367(5) Uani 1 1 d . . . . .
P1 P 0.11506(5) 0.77540(5) 0.18710(4) 0.01616(13) Uani 1 1 d . . . . .
P2 P 0.37599(5) 0.70657(5) 0.17696(4) 0.01520(13) Uani 1 1 d . . . . .
S1 S 0.08877(5) 0.63286(5) 0.39589(4) 0.01706(13) Uani 1 1 d . . . . .
S2 S 0.34324(5) 0.56140(5) 0.38442(4) 0.01727(13) Uani 1 1 d . . . . .
B1 B 0.2714(3) 0.2419(3) 0.1572(3) 0.0388(9) Uani 1 1 d . . . . .
F1 F 0.3116(3) 0.2003(3) 0.0774(2) 0.0960(10) Uani 1 1 d . . . . .
F2 F 0.2185(2) 0.1841(2) 0.2309(2) 0.1066(12) Uani 1 1 d . . . . .
F3 F 0.2039(2) 0.3455(2) 0.13783(18) 0.0814(9) Uani 1 1 d . . . . .
F4 F 0.3715(2) 0.2388(2) 0.1836(2) 0.0804(8) Uani 1 1 d . . . . .
C75 C 0.4093(3) 0.1105(3) 0.3948(3) 0.0505(9) Uani 1 1 d . . . . .
H75A H 0.3562 0.1456 0.3508 0.061 Uiso 1 1 calc R . . . .
H75B H 0.4226 0.0338 0.4040 0.061 Uiso 1 1 calc R . . . .
Cl1 Cl 0.54121(9) 0.14006(9) 0.34760(7) 0.0563(3) Uani 1 1 d . . . . .
Cl2 Cl 0.34694(10) 0.15321(8) 0.50257(6) 0.0581(3) 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
C1 C2 1.519(3) . ?
C1 S1 1.836(3) . ?
C2 C3 1.527(4) . ?
C3 S2 1.837(3) . ?
C4 C5 1.399(3) . ?
C4 C9 1.393(3) . ?
C4 P2 1.823(3) . ?
C5 C6 1.382(4) . ?
C6 C7 1.387(4) . ?
C7 C8 1.385(4) . ?
C8 C9 1.397(4) . ?
C9 P1 1.820(3) . ?
C10 C11 1.435(4) . ?
C10 C14 1.423(4) . ?
C10 C16 1.505(4) . ?
C10 Fe1 2.113(3) . ?
C11 C12 1.406(4) . ?
C11 C17 1.503(4) . ?
C11 Fe1 2.101(3) . ?
C12 C13 1.443(4) . ?
C12 C18 1.501(4) . ?
C12 Fe1 2.102(2) . ?
C13 C14 1.408(4) . ?
C13 C19 1.494(4) . ?
C13 Fe1 2.101(3) . ?
C14 C15 1.497(4) . ?
C14 Fe1 2.115(3) . ?
C20 C21 1.388(4) . ?
C20 C25 1.395(3) . ?
C21 C22 1.380(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.387(4) . ?
C24 C25 1.389(4) . ?
C25 P2 1.818(2) . ?
C26 C27 1.377(4) . ?
C26 C31 1.381(4) . ?
C27 C28 1.388(4) . ?
C28 C29 1.385(4) . ?
C29 C30 1.393(4) . ?
C30 C31 1.395(4) . ?
C30 P2 1.813(3) . ?
C32 C33 1.394(4) . ?
C32 C37 1.389(4) . ?
C33 C34 1.396(4) . ?
C33 P1 1.820(3) . ?
C34 C35 1.386(4) . ?
C35 C36 1.387(5) . ?
C36 C37 1.379(5) . ?
C38 C39 1.391(4) . ?
C38 C43 1.389(4) . ?
C39 C40 1.384(5) . ?
C40 C41 1.377(5) . ?
C41 C42 1.384(4) . ?
C42 C43 1.398(4) . ?
C43 P1 1.813(3) . ?
C76 Fe1 1.753(3) . ?
C76 O1 1.153(3) . ?
Fe1 S1 2.2854(7) . ?
Fe1 S2 2.2874(7) . ?
Ni1 P1 2.1761(7) . ?
Ni1 P2 2.1875(7) . ?
Ni1 S1 2.2327(7) . ?
Ni1 S2 2.2272(7) . ?
B1 F1 1.360(4) . ?
B1 F2 1.345(4) . ?
B1 F3 1.366(4) . ?
B1 F4 1.385(4) . ?
C75 Cl1 1.759(4) . ?
C75 Cl2 1.758(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
C2 C1 S1 115.75(18) . . ?
C1 C2 C3 117.7(2) . . ?
C2 C3 S2 115.66(18) . . ?
C5 C4 P2 122.9(2) . . ?
C9 C4 C5 120.1(2) . . ?
C9 C4 P2 116.82(18) . . ?
C6 C5 C4 119.2(3) . . ?
C5 C6 C7 120.8(2) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 C9 119.5(3) . . ?
C4 C9 C8 120.0(2) . . ?
C4 C9 P1 116.99(18) . . ?
C8 C9 P1 123.0(2) . . ?
C11 C10 C16 126.0(3) . . ?
C11 C10 Fe1 69.61(15) . . ?
C14 C10 C11 107.3(2) . . ?
C14 C10 C16 126.1(3) . . ?
C14 C10 Fe1 70.37(16) . . ?
C16 C10 Fe1 132.15(19) . . ?
C10 C11 C17 126.2(3) . . ?
C10 C11 Fe1 70.58(15) . . ?
C12 C11 C10 108.4(2) . . ?
C12 C11 C17 125.3(3) . . ?
C12 C11 Fe1 70.52(15) . . ?
C17 C11 Fe1 127.9(2) . . ?
C11 C12 C13 107.9(2) . . ?
C11 C12 C18 126.9(3) . . ?
C11 C12 Fe1 70.40(14) . . ?
C13 C12 C18 124.9(2) . . ?
C13 C12 Fe1 69.90(14) . . ?
C18 C12 Fe1 129.56(19) . . ?
C12 C13 C19 125.4(3) . . ?
C12 C13 Fe1 69.94(14) . . ?
C14 C13 C12 107.6(2) . . ?
C14 C13 C19 126.7(3) . . ?
C14 C13 Fe1 70.99(15) . . ?
C19 C13 Fe1 129.2(2) . . ?
C10 C14 C15 125.6(3) . . ?
C10 C14 Fe1 70.29(15) . . ?
C13 C14 C10 108.8(2) . . ?
C13 C14 C15 125.5(3) . . ?
C13 C14 Fe1 69.98(15) . . ?
C15 C14 Fe1 127.4(2) . . ?
C21 C20 C25 119.8(3) . . ?
C22 C21 C20 120.5(3) . . ?
C23 C22 C21 120.1(3) . . ?
C22 C23 C24 119.6(3) . . ?
C23 C24 C25 121.0(2) . . ?
C20 C25 P2 122.8(2) . . ?
C24 C25 C20 118.9(2) . . ?
C24 C25 P2 118.14(19) . . ?
C27 C26 C31 120.3(3) . . ?
C26 C27 C28 119.9(3) . . ?
C29 C28 C27 120.2(3) . . ?
C28 C29 C30 120.0(3) . . ?
C29 C30 C31 119.1(2) . . ?
C29 C30 P2 119.92(19) . . ?
C31 C30 P2 120.9(2) . . ?
C26 C31 C30 120.4(2) . . ?
C37 C32 C33 119.9(3) . . ?
C32 C33 C34 119.5(2) . . ?
C32 C33 P1 120.5(2) . . ?
C34 C33 P1 119.8(2) . . ?
C35 C34 C33 119.9(3) . . ?
C34 C35 C36 120.4(3) . . ?
C37 C36 C35 119.9(3) . . ?
C36 C37 C32 120.4(3) . . ?
C43 C38 C39 120.1(3) . . ?
C40 C39 C38 119.7(3) . . ?
C41 C40 C39 120.5(3) . . ?
C40 C41 C42 120.0(3) . . ?
C41 C42 C43 120.1(3) . . ?
C38 C43 C42 119.4(2) . . ?
C38 C43 P1 118.4(2) . . ?
C42 C43 P1 121.5(2) . . ?
O1 C76 Fe1 173.9(2) . . ?
C10 Fe1 C14 39.35(11) . . ?
C10 Fe1 S1 100.32(8) . . ?
C10 Fe1 S2 106.32(8) . . ?
C11 Fe1 C10 39.82(11) . . ?
C11 Fe1 C12 39.08(10) . . ?
C11 Fe1 C13 66.50(10) . . ?
C11 Fe1 C14 66.21(11) . . ?
C11 Fe1 S1 95.10(7) . . ?
C11 Fe1 S2 144.97(8) . . ?
C12 Fe1 C10 66.24(10) . . ?
C12 Fe1 C14 66.16(10) . . ?
C12 Fe1 S1 124.01(7) . . ?
C12 Fe1 S2 154.46(8) . . ?
C13 Fe1 C10 66.22(10) . . ?
C13 Fe1 C12 40.16(10) . . ?
C13 Fe1 C14 39.03(10) . . ?
C13 Fe1 S1 161.59(7) . . ?
C13 Fe1 S2 114.32(7) . . ?
C14 Fe1 S1 135.26(8) . . ?
C14 Fe1 S2 92.34(7) . . ?
C76 Fe1 C10 154.09(11) . . ?
C76 Fe1 C11 119.58(11) . . ?
C76 Fe1 C12 88.07(11) . . ?
C76 Fe1 C13 92.27(12) . . ?
C76 Fe1 C14 127.86(12) . . ?
C76 Fe1 S1 96.87(9) . . ?
C76 Fe1 S2 95.43(9) . . ?
S1 Fe1 S2 80.77(2) . . ?
P1 Ni1 P2 88.43(3) . . ?
P1 Ni1 S1 94.15(3) . . ?
P1 Ni1 S2 177.34(3) . . ?
P2 Ni1 S1 177.16(3) . . ?
P2 Ni1 S2 94.17(3) . . ?
S2 Ni1 S1 83.26(2) . . ?
C9 P1 C33 104.63(12) . . ?
C9 P1 Ni1 108.81(8) . . ?
C33 P1 Ni1 114.34(8) . . ?
C43 P1 C9 102.61(11) . . ?
C43 P1 C33 106.19(12) . . ?
C43 P1 Ni1 118.78(9) . . ?
C4 P2 Ni1 108.56(8) . . ?
C25 P2 C4 104.48(11) . . ?
C25 P2 Ni1 115.62(8) . . ?
C30 P2 C4 104.30(12) . . ?
C30 P2 C25 105.58(11) . . ?
C30 P2 Ni1 117.03(8) . . ?
C1 S1 Fe1 105.34(9) . . ?
C1 S1 Ni1 101.43(8) . . ?
Ni1 S1 Fe1 87.92(2) . . ?
C3 S2 Fe1 105.05(9) . . ?
C3 S2 Ni1 101.52(9) . . ?
Ni1 S2 Fe1 88.00(2) . . ?
F1 B1 F3 110.1(3) . . ?
F1 B1 F4 103.2(3) . . ?
F2 B1 F1 116.1(4) . . ?
F2 B1 F3 111.6(3) . . ?
F2 B1 F4 105.3(3) . . ?
F3 B1 F4 110.0(4) . . ?
Cl2 C75 Cl1 111.3(2) . . ?

_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_p
_database_code_depnum_ccdc_archive 'CCDC 1560899'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-09-15 downloaded from the CCDC.
;
_audit_creation_date             2017-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H45 Fe Ni O P2 S2, 2(B F4)'
_chemical_formula_sum            'C44 H42 B2 F8 Fe Ni O P2 S2'
_chemical_formula_weight         1001.01
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.9924(4)
_cell_length_b                   15.2087(4)
_cell_length_c                   28.0744(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.973(4)
_cell_angle_gamma                90
_cell_volume                     4675.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4662
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5520
_cell_measurement_theta_min      4.3030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.031
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       solid
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17804
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.806
_diffrn_reflns_theta_min         3.160
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'BRUKER APEXII'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6155
_reflns_number_total             8780
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.995
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8780
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.1362
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1158P)²+95.5171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3272
_refine_ls_wR_factor_ref         0.3509
_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
 C43-C58
 1.55 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C6 \\sim C1 \\sim C2 \\sim C3: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
C8 \\sim C7 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.08
4.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C7(H7), C8(H8),
 C14(H14), C15(H15), C16(H16), C17(H17), C13(H13), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
4.c Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C7,C8), C14(C15,C16,C17,C18,C13)
4.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C58(H58A,H58B,H58C)
;
_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
C1 C 1.0671(10) 0.6799(7) 0.3037(4) 0.0367(17) Uani 1 1 d . U . . .
C2 C 1.0258(10) 0.6192(7) 0.3370(5) 0.0368(17) Uani 1 1 d . U . . .
C3 C 1.0894(11) 0.5414(7) 0.3454(5) 0.0399(17) Uani 1 1 d . U . . .
H3 H 1.0652 0.5020 0.3681 0.048 Uiso 1 1 calc R . . . .
C4 C 1.1881(11) 0.5221(8) 0.3205(5) 0.0416(18) Uani 1 1 d . U . . .
H4 H 1.2277 0.4684 0.3251 0.050 Uiso 1 1 calc R . . . .
C5 C 1.2291(11) 0.5828(8) 0.2882(5) 0.0419(18) Uani 1 1 d . U . . .
H5 H 1.2984 0.5704 0.2726 0.050 Uiso 1 1 calc R . . . .
C6 C 1.1684(10) 0.6604(7) 0.2793(5) 0.0394(17) Uani 1 1 d . U . . .
H6 H 1.1949 0.6999 0.2572 0.047 Uiso 1 1 calc R . . . .
C9 C 0.7857(7) 0.4812(5) 0.3641(3) 0.0498(19) Uani 1 1 d . U . . .
H9 H 0.8477 0.4669 0.3875 0.060 Uiso 1 1 calc R . . . .
C10 C 0.7761(7) 0.5664(4) 0.3463(3) 0.0452(19) Uani 1 1 d G U . . .
C11 C 0.6834(7) 0.5876(4) 0.3113(3) 0.0462(19) Uani 1 1 d G U . . .
H11 H 0.6770 0.6447 0.2994 0.055 Uiso 1 1 calc R . . . .
C12 C 0.6004(7) 0.5237(5) 0.2942(3) 0.0493(19) Uani 1 1 d G U . . .
H12 H 0.5384 0.5380 0.2708 0.059 Uiso 1 1 calc R . . . .
C7 C 0.6100(7) 0.4386(4) 0.3120(3) 0.052(2) Uani 1 1 d G U . . .
H7 H 0.5545 0.3958 0.3006 0.063 Uiso 1 1 calc R . . . .
C8 C 0.7027(8) 0.4173(4) 0.3470(3) 0.053(2) Uani 1 1 d G U . . .
H8 H 0.7091 0.3603 0.3590 0.063 Uiso 1 1 calc R . . . .
C14 C 1.0608(8) 0.6226(6) 0.4999(3) 0.054(4) Uani 1 1 d . . . . .
H14 H 1.1396 0.6277 0.5146 0.065 Uiso 1 1 calc R . . . .
C15 C 0.9644(10) 0.6029(6) 0.5270(2) 0.059(4) Uani 1 1 d G . . . .
H15 H 0.9788 0.5947 0.5599 0.071 Uiso 1 1 calc R . . . .
C16 C 0.8466(9) 0.5954(6) 0.5051(3) 0.062(4) Uani 1 1 d G . . . .
H16 H 0.7821 0.5822 0.5232 0.074 Uiso 1 1 calc R . . . .
C17 C 0.8252(7) 0.6076(6) 0.4560(3) 0.055(4) Uani 1 1 d G . . . .
H17 H 0.7463 0.6025 0.4413 0.066 Uiso 1 1 calc R . . . .
C18 C 0.9215(8) 0.6273(5) 0.4289(2) 0.046(3) Uani 1 1 d G . . . .
C13 C 1.0394(7) 0.6348(5) 0.4508(3) 0.049(3) Uani 1 1 d G . . . .
H13 H 1.1038 0.6480 0.4327 0.059 Uiso 1 1 calc R . . . .
C19 C 0.8012(12) 0.7649(7) 0.2159(4) 0.039(3) Uani 1 1 d . . . . .
H19 H 0.7462 0.7575 0.2390 0.047 Uiso 1 1 calc R . . . .
C20 C 0.7615(12) 0.7615(8) 0.1683(4) 0.041(3) Uani 1 1 d . . . . .
H20 H 0.6796 0.7509 0.1588 0.049 Uiso 1 1 calc R . . . .
C21 C 0.8452(13) 0.7742(8) 0.1342(5) 0.044(3) Uani 1 1 d . . . . .
H21 H 0.8192 0.7726 0.1018 0.052 Uiso 1 1 calc R . . . .
C22 C 0.9683(12) 0.7893(8) 0.1490(4) 0.044(3) Uani 1 1 d . . . . .
H22 H 1.0239 0.7975 0.1262 0.052 Uiso 1 1 calc R . . . .
C23 C 1.0072(12) 0.7922(7) 0.1957(4) 0.039(3) Uani 1 1 d . . . . .
H23 H 1.0892 0.8028 0.2050 0.047 Uiso 1 1 calc R . . . .
C24 C 0.9261(11) 0.7797(7) 0.2298(4) 0.034(2) Uani 1 1 d . . . . .
C25 C 1.0918(10) 0.8685(7) 0.2983(4) 0.034(2) Uani 1 1 d . . . . .
C26 C 1.1982(10) 0.8618(7) 0.3288(5) 0.040(3) Uani 1 1 d . . . . .
H26 H 1.2169 0.8103 0.3457 0.048 Uiso 1 1 calc R . . . .
C27 C 1.2754(11) 0.9335(8) 0.3333(5) 0.046(3) Uani 1 1 d . . . . .
H27 H 1.3468 0.9294 0.3535 0.055 Uiso 1 1 calc R . . . .
C28 C 1.2503(12) 1.0111(8) 0.3088(5) 0.048(3) Uani 1 1 d . . . . .
H28 H 1.3048 1.0579 0.3122 0.058 Uiso 1 1 calc R . . . .
C29 C 1.1413(12) 1.0186(9) 0.2787(5) 0.048(3) Uani 1 1 d . . . . .
H29 H 1.1228 1.0709 0.2625 0.057 Uiso 1 1 calc R . . . .
C30 C 1.0619(12) 0.9480(7) 0.2734(5) 0.040(3) Uani 1 1 d . . . . .
H30 H 0.9897 0.9526 0.2536 0.048 Uiso 1 1 calc R . . . .
C31 C 0.6267(12) 0.9050(9) 0.2981(5) 0.048(3) Uani 1 1 d . . . . .
H31A H 0.5752 0.9513 0.3091 0.058 Uiso 1 1 calc R . . . .
H31B H 0.6276 0.9115 0.2638 0.058 Uiso 1 1 calc R . . . .
C32 C 0.5680(12) 0.8169(9) 0.3080(5) 0.048(3) Uani 1 1 d . . . . .
H32A H 0.4862 0.8170 0.2919 0.058 Uiso 1 1 calc R . . . .
H32B H 0.6137 0.7715 0.2931 0.058 Uiso 1 1 calc R . . . .
C33 C 0.5581(10) 0.7906(8) 0.3593(5) 0.042(3) Uani 1 1 d . . . . .
H33A H 0.5214 0.7326 0.3594 0.050 Uiso 1 1 calc R . . . .
H33B H 0.5023 0.8309 0.3729 0.050 Uiso 1 1 calc R . . . .
C34 C 0.8525(14) 0.8270(9) 0.5045(5) 0.056(4) Uani 1 1 d . . . . .
H34A H 0.7695 0.8173 0.5112 0.083 Uiso 1 1 calc GR . . . .
H34B H 0.9024 0.8360 0.5339 0.083 Uiso 1 1 calc GR . . . .
H34C H 0.8816 0.7767 0.4882 0.083 Uiso 1 1 calc GR . . . .
C35 C 0.6838(14) 0.9932(10) 0.5078(6) 0.059(4) Uani 1 1 d . . . . .
H35A H 0.6215 1.0310 0.4931 0.089 Uiso 1 1 calc GR . . . .
H35B H 0.7182 1.0193 0.5371 0.089 Uiso 1 1 calc GR . . . .
H35C H 0.6488 0.9372 0.5146 0.089 Uiso 1 1 calc GR . . . .
C36 C 0.7775(12) 1.1355(7) 0.4310(6) 0.052(4) Uani 1 1 d . . . . .
H36A H 0.7739 1.1469 0.3973 0.077 Uiso 1 1 calc GR . . . .
H36B H 0.8316 1.1769 0.4477 0.077 Uiso 1 1 calc GR . . . .
H36C H 0.6974 1.1412 0.4418 0.077 Uiso 1 1 calc GR . . . .
C37 C 0.9994(15) 1.0501(9) 0.3837(5) 0.056(4) Uani 1 1 d . . . . .
H37A H 1.0389 1.0064 0.3658 0.085 Uiso 1 1 calc GR . . . .
H37B H 1.0599 1.0874 0.4000 0.085 Uiso 1 1 calc GR . . . .
H37C H 0.9461 1.0848 0.3623 0.085 Uiso 1 1 calc GR . . . .
C39 C 0.9266(11) 1.0059(8) 0.4195(5) 0.041(3) Uani 1 1 d . . . . .
C40 C 0.8241(12) 1.0436(7) 0.4409(5) 0.042(3) Uani 1 1 d . . . . .
C41 C 0.7836(11) 0.9806(7) 0.4740(4) 0.038(3) Uani 1 1 d . . . . .
C42 C 0.8592(11) 0.9084(8) 0.4728(4) 0.041(3) Uani 1 1 d . . . . .
C43 C 0.9446(10) 0.9218(8) 0.4403(4) 0.039(3) Uani 1 1 d D . . . .
C44 C 0.6104(11) 0.9737(7) 0.3985(5) 0.042(3) Uani 1 1 d . . . . .
C58 C 1.0541(10) 0.8619(8) 0.4327(5) 0.050(3) Uani 1 1 d D . . . .
H58A H 1.1068 0.8909 0.4121 0.076 Uiso 1 1 calc GR . . . .
H58B H 1.0253 0.8078 0.4182 0.076 Uiso 1 1 calc GR . . . .
H58C H 1.0984 0.8498 0.4629 0.076 Uiso 1 1 calc GR . . . .
Fe1 Fe 0.76539(16) 0.92762(11) 0.40455(7) 0.0344(5) Uani 1 1 d . . . . .
Ni1 Ni 0.83920(16) 0.78445(11) 0.34517(7) 0.0285(4) Uani 1 1 d . . . . .
O1 O 0.5172(9) 1.0084(7) 0.3977(4) 0.069(3) Uani 1 1 d . . . . .
P1 P 0.8907(2) 0.64951(17) 0.36558(10) 0.0302(6) Uani 1 1 d . . . . .
P2 P 0.9791(2) 0.78047(17) 0.29390(10) 0.0292(6) Uani 1 1 d . . . . .
S1 S 0.7831(3) 0.92243(17) 0.32558(10) 0.0342(6) Uani 1 1 d . . . . .
S2 S 0.6999(2) 0.78785(18) 0.39856(11) 0.0350(6) Uani 1 1 d . . . . .
B1 B 0.5749(14) 0.1865(9) 0.3110(6) 0.045(3) Uani 1 1 d . . . . .
F1 F 0.6310(15) 0.1067(7) 0.3151(4) 0.127(6) Uani 1 1 d . . . . .
F2 F 0.6437(11) 0.2437(7) 0.2863(5) 0.116(5) Uani 1 1 d . . . . .
F3 F 0.4703(11) 0.1754(10) 0.2826(4) 0.111(4) Uani 1 1 d . . . . .
F4 F 0.5515(8) 0.2224(6) 0.3540(3) 0.069(2) Uani 1 1 d . . . . .
B2 B 0.353(2) 0.7484(15) 0.4457(9) 0.078(6) Uani 1 1 d . . . . .
F5 F 0.3031(12) 0.7039(9) 0.4070(4) 0.105(4) Uani 1 1 d . . . . .
F6 F 0.4757(10) 0.7151(10) 0.4573(5) 0.118(5) Uani 1 1 d . . . . .
F7 F 0.3634(13) 0.8321(8) 0.4356(5) 0.111(4) Uani 1 1 d . . . . .
F8 F 0.2964(11) 0.7341(10) 0.4867(4) 0.116(5) 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
C1 C2 1.416(16) . ?
C1 C6 1.388(16) . ?
C1 P2 1.818(11) . ?
C2 C3 1.386(15) . ?
C2 P1 1.808(12) . ?
C3 C4 1.373(17) . ?
C4 C5 1.395(17) . ?
C5 C6 1.368(16) . ?
C9 C10 1.3900 . ?
C9 C8 1.3900 . ?
C10 C11 1.3900 . ?
C10 P1 1.834(6) . ?
C11 C12 1.3900 . ?
C12 C7 1.3900 . ?
C7 C8 1.3900 . ?
C14 C15 1.3900 . ?
C14 C13 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C13 1.3900 . ?
C18 P1 1.812(7) . ?
C19 C20 1.370(17) . ?
C19 C24 1.413(17) . ?
C20 C21 1.399(18) . ?
C21 C22 1.400(18) . ?
C22 C23 1.345(17) . ?
C23 C24 1.376(16) . ?
C24 P2 1.842(11) . ?
C25 C26 1.392(16) . ?
C25 C30 1.422(15) . ?
C25 P2 1.821(11) . ?
C26 C27 1.381(15) . ?
C27 C28 1.381(18) . ?
C28 C29 1.410(19) . ?
C29 C30 1.384(16) . ?
C31 C32 1.522(19) . ?
C31 S1 1.842(13) . ?
C32 C33 1.507(19) . ?
C33 S2 1.831(12) . ?
C34 C42 1.530(18) . ?
C35 C41 1.524(18) . ?
C36 C40 1.505(15) . ?
C37 C39 1.497(18) . ?
C39 C40 1.441(18) . ?
C39 C43 1.414(17) . ?
C39 Fe1 2.147(12) . ?
C40 C41 1.434(17) . ?
C40 Fe1 2.111(11) . ?
C41 C42 1.379(17) . ?
C41 Fe1 2.103(12) . ?
C42 C43 1.378(18) . ?
C42 Fe1 2.115(12) . ?
C43 C58 1.539(9) . ?
C43 Fe1 2.134(10) . ?
C44 Fe1 1.837(13) . ?
C44 O1 1.151(15) . ?
Fe1 Ni1 2.900(2) . ?
Fe1 S1 2.244(4) . ?
Fe1 S2 2.246(3) . ?
Ni1 P1 2.192(3) . ?
Ni1 P2 2.196(3) . ?
Ni1 S1 2.242(3) . ?
Ni1 S2 2.234(3) . ?
B1 F1 1.362(17) . ?
B1 F2 1.377(19) . ?
B1 F3 1.352(19) . ?
B1 F4 1.370(18) . ?
B2 F5 1.36(3) . ?
B2 F6 1.45(3) . ?
B2 F7 1.31(2) . ?
B2 F8 1.37(2) . ?

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
C2 C1 P2 116.8(8) . . ?
C6 C1 C2 120.2(10) . . ?
C6 C1 P2 123.0(9) . . ?
C1 C2 P1 116.7(8) . . ?
C3 C2 C1 119.0(11) . . ?
C3 C2 P1 124.3(9) . . ?
C4 C3 C2 120.3(12) . . ?
C3 C4 C5 120.3(11) . . ?
C6 C5 C4 120.6(11) . . ?
C5 C6 C1 119.6(12) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 P1 120.5(4) . . ?
C11 C10 P1 119.4(4) . . ?
C10 C11 C12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C12 C7 C8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 P1 119.4(5) . . ?
C13 C18 C17 120.0 . . ?
C13 C18 P1 120.5(5) . . ?
C18 C13 C14 120.0 . . ?
C20 C19 C24 119.7(11) . . ?
C19 C20 C21 119.3(12) . . ?
C20 C21 C22 119.7(12) . . ?
C23 C22 C21 120.8(12) . . ?
C22 C23 C24 120.3(12) . . ?
C19 C24 P2 119.2(8) . . ?
C23 C24 C19 120.2(11) . . ?
C23 C24 P2 120.6(9) . . ?
C26 C25 C30 120.7(11) . . ?
C26 C25 P2 121.3(8) . . ?
C30 C25 P2 117.7(9) . . ?
C27 C26 C25 118.4(11) . . ?
C26 C27 C28 122.3(12) . . ?
C27 C28 C29 119.3(11) . . ?
C30 C29 C28 119.8(12) . . ?
C29 C30 C25 119.3(12) . . ?
C32 C31 S1 116.4(9) . . ?
C33 C32 C31 118.4(11) . . ?
C32 C33 S2 117.0(8) . . ?
C37 C39 Fe1 126.7(9) . . ?
C40 C39 C37 125.7(12) . . ?
C40 C39 Fe1 68.9(6) . . ?
C43 C39 C37 128.3(12) . . ?
C43 C39 C40 105.9(11) . . ?
C43 C39 Fe1 70.2(7) . . ?
C36 C40 Fe1 127.0(9) . . ?
C39 C40 C36 124.0(12) . . ?
C39 C40 Fe1 71.6(7) . . ?
C41 C40 C36 128.3(12) . . ?
C41 C40 C39 107.6(10) . . ?
C41 C40 Fe1 69.8(6) . . ?
C35 C41 Fe1 127.6(9) . . ?
C40 C41 C35 126.9(11) . . ?
C40 C41 Fe1 70.4(7) . . ?
C42 C41 C35 125.7(12) . . ?
C42 C41 C40 107.1(11) . . ?
C42 C41 Fe1 71.4(7) . . ?
C34 C42 Fe1 126.5(9) . . ?
C41 C42 C34 124.7(12) . . ?
C41 C42 Fe1 70.4(7) . . ?
C43 C42 C34 125.0(12) . . ?
C43 C42 C41 110.2(11) . . ?
C43 C42 Fe1 71.8(7) . . ?
C39 C43 C58 124.1(11) . . ?
C39 C43 Fe1 71.2(7) . . ?
C42 C43 C39 109.2(10) . . ?
C42 C43 C58 126.2(11) . . ?
C42 C43 Fe1 70.3(7) . . ?
C58 C43 Fe1 131.3(8) . . ?
O1 C44 Fe1 173.6(11) . . ?
C39 Fe1 Ni1 105.2(3) . . ?
C39 Fe1 S1 94.1(4) . . ?
C39 Fe1 S2 142.5(3) . . ?
C40 Fe1 C39 39.5(5) . . ?
C40 Fe1 C42 64.8(5) . . ?
C40 Fe1 C43 64.9(5) . . ?
C40 Fe1 Ni1 144.7(4) . . ?
C40 Fe1 S1 117.2(4) . . ?
C40 Fe1 S2 155.5(4) . . ?
C41 Fe1 C39 66.1(5) . . ?
C41 Fe1 C40 39.8(5) . . ?
C41 Fe1 C42 38.2(5) . . ?
C41 Fe1 C43 64.5(5) . . ?
C41 Fe1 Ni1 144.2(3) . . ?
C41 Fe1 S1 156.9(3) . . ?
C41 Fe1 S2 115.9(3) . . ?
C42 Fe1 C39 64.5(5) . . ?
C42 Fe1 C43 37.8(5) . . ?
C42 Fe1 Ni1 106.1(3) . . ?
C42 Fe1 S1 144.3(4) . . ?
C42 Fe1 S2 93.7(4) . . ?
C43 Fe1 C39 38.6(5) . . ?
C43 Fe1 Ni1 86.9(3) . . ?
C43 Fe1 S1 107.9(3) . . ?
C43 Fe1 S2 105.8(3) . . ?
C44 Fe1 C39 123.4(5) . . ?
C44 Fe1 C40 88.2(5) . . ?
C44 Fe1 C41 87.3(5) . . ?
C44 Fe1 C42 120.8(6) . . ?
C44 Fe1 C43 150.5(5) . . ?
C44 Fe1 Ni1 122.4(4) . . ?
C44 Fe1 S1 94.6(4) . . ?
C44 Fe1 S2 93.8(4) . . ?
S1 Fe1 Ni1 49.69(8) . . ?
S1 Fe1 S2 86.98(12) . . ?
S2 Fe1 Ni1 49.47(9) . . ?
P1 Ni1 Fe1 129.15(11) . . ?
P1 Ni1 P2 88.04(12) . . ?
P1 Ni1 S1 178.62(14) . . ?
P1 Ni1 S2 91.31(12) . . ?
P2 Ni1 Fe1 130.10(10) . . ?
P2 Ni1 S1 93.34(12) . . ?
P2 Ni1 S2 178.80(14) . . ?
S1 Ni1 Fe1 49.75(9) . . ?
S2 Ni1 Fe1 49.83(9) . . ?
S2 Ni1 S1 87.32(12) . . ?
C2 P1 C10 105.2(5) . . ?
C2 P1 C18 107.3(5) . . ?
C2 P1 Ni1 109.0(4) . . ?
C10 P1 Ni1 114.4(3) . . ?
C18 P1 C10 103.1(4) . . ?
C18 P1 Ni1 116.9(3) . . ?
C1 P2 C24 105.1(5) . . ?
C1 P2 C25 105.0(5) . . ?
C1 P2 Ni1 108.5(4) . . ?
C24 P2 Ni1 117.4(4) . . ?
C25 P2 C24 103.1(5) . . ?
C25 P2 Ni1 116.5(4) . . ?
C31 S1 Fe1 105.1(5) . . ?
C31 S1 Ni1 101.2(5) . . ?
Ni1 S1 Fe1 80.57(11) . . ?
C33 S2 Fe1 105.9(4) . . ?
C33 S2 Ni1 101.2(4) . . ?
Ni1 S2 Fe1 80.70(11) . . ?
F1 B1 F2 109.9(13) . . ?
F1 B1 F4 113.5(14) . . ?
F3 B1 F1 107.1(13) . . ?
F3 B1 F2 104.9(14) . . ?
F3 B1 F4 110.8(12) . . ?
F4 B1 F2 110.3(12) . . ?
F5 B2 F6 107.8(17) . . ?
F5 B2 F8 114.5(19) . . ?
F7 B2 F5 110(2) . . ?
F7 B2 F6 106.7(19) . . ?
F7 B2 F8 113.1(19) . . ?
F8 B2 F6 103.7(19) . . ?

_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_p_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1560898'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-09-15 downloaded from the CCDC.
;
_audit_creation_date             2017-03-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H45 Fe Ni O P2 S2, B F4'
_chemical_formula_sum            'C40 H45 B F4 Fe Ni O P2 S2'
_chemical_formula_weight         869.19
_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'
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'
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                   10.9679(19)
_cell_length_b                   13.573(2)
_cell_length_c                   16.458(3)
_cell_angle_alpha                80.1447(15)
_cell_angle_beta                 81.3355(15)
_cell_angle_gamma                69.6593(15)
_cell_volume                     2252.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.172
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0609 before and 0.0392 after correction.
The Ratio of minimum to maximum transmission is 0.8208.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       solid
_exptl_crystal_F_000             900
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            7929
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER APEXII'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6755
_reflns_number_total             7929
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    ?
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7929
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.111
_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)+(0.0295P)²+2.6321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0886
_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. Others
 Fixed Sof: F0AA(0.6) F1AA(0.4) F3(0.4) F4(0.4) F5(0.6) F6(0.6)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C15(H15A,H15B), C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C)
;
_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
C1 C 0.1767(3) 0.5512(2) 0.3076(2) 0.0416(8) Uani 1 1 d . . . . .
H1A H 0.1250 0.5169 0.3501 0.050 Uiso 1 1 calc R . . . .
H1B H 0.2350 0.4964 0.2736 0.050 Uiso 1 1 calc R . . . .
C2 C 0.2598(3) 0.5896(3) 0.35084(19) 0.0434(8) Uani 1 1 d . . . . .
H2A H 0.3076 0.5306 0.3907 0.052 Uiso 1 1 calc R . . . .
H2B H 0.2018 0.6467 0.3829 0.052 Uiso 1 1 calc R . . . .
C3 C 0.3580(3) 0.6310(2) 0.29346(18) 0.0392(7) Uani 1 1 d . . . . .
H3A H 0.4194 0.5722 0.2644 0.047 Uiso 1 1 calc R . . . .
H3B H 0.4092 0.6522 0.3278 0.047 Uiso 1 1 calc R . . . .
C4 C 0.4703(3) 0.5194(2) 0.11175(19) 0.0388(7) Uani 1 1 d . . . . .
H4A H 0.5095 0.5645 0.1316 0.058 Uiso 1 1 calc GR . . . .
H4B H 0.5316 0.4798 0.0695 0.058 Uiso 1 1 calc GR . . . .
H4C H 0.4509 0.4696 0.1582 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.2132(3) 0.4571(2) 0.1123(2) 0.0424(8) Uani 1 1 d . . . . .
H5A H 0.2802 0.4179 0.1500 0.064 Uiso 1 1 calc GR . . . .
H5B H 0.2194 0.4146 0.0684 0.064 Uiso 1 1 calc GR . . . .
H5C H 0.1265 0.4720 0.1432 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.0128(3) 0.6433(3) 0.0086(2) 0.0486(9) Uani 1 1 d . . . . .
H6A H -0.0284 0.6104 0.0576 0.073 Uiso 1 1 calc GR . . . .
H6B H 0.0250 0.6034 -0.0380 0.073 Uiso 1 1 calc GR . . . .
H6C H -0.0433 0.7165 -0.0057 0.073 Uiso 1 1 calc GR . . . .
C7 C 0.1523(3) 0.8161(2) -0.06831(19) 0.0418(8) Uani 1 1 d . . . . .
H7A H 0.0570 0.8361 -0.0651 0.063 Uiso 1 1 calc GR . . . .
H7B H 0.1903 0.7986 -0.1240 0.063 Uiso 1 1 calc GR . . . .
H7C H 0.1757 0.8754 -0.0567 0.063 Uiso 1 1 calc GR . . . .
C8 C 0.4265(3) 0.7447(3) 0.0042(2) 0.0393(7) Uani 1 1 d . . . . .
H8A H 0.3817 0.8214 -0.0009 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.4770 0.7255 -0.0486 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.4856 0.7237 0.0479 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.3463(3) 0.5872(2) 0.07490(16) 0.0263(6) Uani 1 1 d . . . . .
C10 C 0.2340(3) 0.5593(2) 0.07452(17) 0.0288(6) Uani 1 1 d . . . . .
C11 C 0.1434(3) 0.6427(2) 0.02699(17) 0.0292(6) Uani 1 1 d . . . . .
C12 C 0.2044(3) 0.7210(2) -0.00540(16) 0.0273(6) Uani 1 1 d . . . . .
C13 C 0.3277(3) 0.6886(2) 0.02574(16) 0.0254(6) Uani 1 1 d . . . . .
C14 C 0.0534(3) 0.8289(2) 0.10919(16) 0.0253(6) Uani 1 1 d . . . . .
C15 C -0.1392(3) 1.0282(2) 0.29864(18) 0.0300(6) Uani 1 1 d . . . . .
H15A H -0.1329 1.0634 0.2410 0.036 Uiso 1 1 calc R . . . .
H15B H -0.2245 1.0664 0.3272 0.036 Uiso 1 1 calc R . . . .
C16 C -0.0275(3) 1.0280(2) 0.34399(18) 0.0312(6) Uani 1 1 d . . . . .
H16A H -0.0416 1.0035 0.4038 0.037 Uiso 1 1 calc R . . . .
H16B H -0.0222 1.1003 0.3379 0.037 Uiso 1 1 calc R . . . .
C17 C 0.1860(3) 1.0228(2) 0.21669(17) 0.0286(6) Uani 1 1 d . . . . .
C18 C 0.1990(3) 1.0092(2) 0.13353(17) 0.0288(6) Uani 1 1 d . . . . .
H18 H 0.1799 0.9521 0.1183 0.035 Uiso 1 1 calc R . . . .
C19 C 0.2395(3) 1.0786(2) 0.07284(19) 0.0367(7) Uani 1 1 d . . . . .
H19 H 0.2468 1.0698 0.0161 0.044 Uiso 1 1 calc R . . . .
C20 C 0.2694(3) 1.1606(2) 0.0950(2) 0.0430(8) Uani 1 1 d . . . . .
H20 H 0.2979 1.2079 0.0535 0.052 Uiso 1 1 calc R . . . .
C21 C 0.2581(3) 1.1741(3) 0.1772(2) 0.0490(9) Uani 1 1 d . . . . .
H21 H 0.2792 1.2303 0.1922 0.059 Uiso 1 1 calc R . . . .
C22 C 0.2160(3) 1.1060(2) 0.2376(2) 0.0422(8) Uani 1 1 d . . . . .
H22 H 0.2075 1.1161 0.2941 0.051 Uiso 1 1 calc R . . . .
C23 C 0.2383(3) 0.8904(2) 0.37513(16) 0.0272(6) Uani 1 1 d . . . . .
C24 C 0.1985(3) 0.8495(2) 0.45436(18) 0.0358(7) Uani 1 1 d . . . . .
H24 H 0.1100 0.8529 0.4684 0.043 Uiso 1 1 calc R . . . .
C25 C 0.2873(4) 0.8041(3) 0.5123(2) 0.0479(8) Uani 1 1 d . . . . .
H25 H 0.2592 0.7780 0.5665 0.058 Uiso 1 1 calc R . . . .
C26 C 0.4166(3) 0.7962(3) 0.4920(2) 0.0530(9) Uani 1 1 d . . . . .
H26 H 0.4777 0.7640 0.5319 0.064 Uiso 1 1 calc R . . . .
C27 C 0.4569(3) 0.8355(3) 0.4135(2) 0.0513(9) Uani 1 1 d . . . . .
H27 H 0.5460 0.8303 0.3996 0.062 Uiso 1 1 calc R . . . .
C28 C 0.3686(3) 0.8823(3) 0.35498(19) 0.0375(7) Uani 1 1 d . . . . .
H28 H 0.3972 0.9090 0.3010 0.045 Uiso 1 1 calc R . . . .
C29 C -0.2495(2) 0.8889(2) 0.23923(17) 0.0275(6) Uani 1 1 d . . . . .
C30 C -0.3251(3) 0.9814(2) 0.19599(19) 0.0354(7) Uani 1 1 d . . . . .
H30 H -0.3137 1.0469 0.1988 0.043 Uiso 1 1 calc R . . . .
C31 C -0.4174(3) 0.9779(3) 0.1486(2) 0.0451(8) Uani 1 1 d . . . . .
H31 H -0.4684 1.0414 0.1186 0.054 Uiso 1 1 calc R . . . .
C32 C -0.4361(3) 0.8851(3) 0.1443(2) 0.0479(9) Uani 1 1 d . . . . .
H32 H -0.4995 0.8839 0.1114 0.057 Uiso 1 1 calc R . . . .
C33 C -0.3631(3) 0.7933(3) 0.1878(2) 0.0535(9) Uani 1 1 d . . . . .
H33 H -0.3771 0.7285 0.1856 0.064 Uiso 1 1 calc R . . . .
C34 C -0.2683(3) 0.7943(3) 0.2352(2) 0.0417(8) Uani 1 1 d . . . . .
H34 H -0.2169 0.7304 0.2645 0.050 Uiso 1 1 calc R . . . .
C35 C -0.1120(4) 0.7445(3) 0.4409(2) 0.0682(12) Uani 1 1 d . . . . .
H35 H -0.0434 0.6975 0.4095 0.082 Uiso 1 1 calc R . . . .
C36 C -0.1505(5) 0.7099(4) 0.5223(3) 0.0906(17) Uani 1 1 d . . . . .
H36 H -0.1070 0.6399 0.5466 0.109 Uiso 1 1 calc R . . . .
C37 C -0.2507(4) 0.7766(4) 0.5673(2) 0.0622(11) Uani 1 1 d . . . . .
H37 H -0.2782 0.7526 0.6223 0.075 Uiso 1 1 calc R . . . .
C38 C -0.3105(4) 0.8765(3) 0.5333(2) 0.0510(9) Uani 1 1 d . . . . .
H38 H -0.3794 0.9229 0.5649 0.061 Uiso 1 1 calc R . . . .
C39 C -0.2731(3) 0.9122(3) 0.45354(19) 0.0401(8) Uani 1 1 d . . . . .
H39 H -0.3163 0.9829 0.4306 0.048 Uiso 1 1 calc R . . . .
C40 C -0.1725(3) 0.8456(2) 0.40605(17) 0.0307(6) Uani 1 1 d . . . . .
Fe1 Fe 0.18008(3) 0.70611(3) 0.12394(2) 0.01947(10) Uani 1 1 d . . . . .
Ni1 Ni 0.08155(3) 0.80840(2) 0.26113(2) 0.02027(9) Uani 1 1 d . . . . .
O1 O -0.02904(19) 0.90452(15) 0.08613(12) 0.0346(5) Uani 1 1 d . . . . .
P1 P -0.12313(6) 0.88920(5) 0.29924(4) 0.02358(15) Uani 1 1 d . . . . .
P2 P 0.12386(7) 0.93720(5) 0.29687(4) 0.02384(15) Uani 1 1 d . . . . .
S1 S 0.29040(6) 0.74337(5) 0.21548(4) 0.02385(15) Uani 1 1 d . . . . .
S2 S 0.06412(7) 0.65369(5) 0.24063(4) 0.02794(16) Uani 1 1 d . . . . .
B1 B 0.4676(4) 0.7356(3) 0.7252(2) 0.0393(8) Uani 1 1 d . . . . .
F0AA F 0.5958(4) 0.6921(4) 0.7446(3) 0.0736(13) Uani 0.6 1 d . . P . .
F1AA F 0.3427(6) 0.7303(5) 0.7263(5) 0.0776(18) Uani 0.4 1 d . . P . .
F3 F 0.4800(10) 0.7439(6) 0.8062(4) 0.087(3) Uani 0.4 1 d . . P . .
F4 F 0.5553(9) 0.6550(5) 0.6988(6) 0.095(3) Uani 0.4 1 d . . P . .
F5 F 0.3876(6) 0.7448(4) 0.7939(3) 0.0863(17) Uani 0.6 1 d . . P . .
F6 F 0.4566(8) 0.6609(5) 0.6808(3) 0.0980(19) Uani 0.6 1 d . . P . .
F6AA F 0.45875(19) 0.83031(15) 0.67593(12) 0.0543(5) 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
C1 C2 1.504(5) . ?
C1 S2 1.835(3) . ?
C2 C3 1.516(5) . ?
C3 S1 1.831(3) . ?
C4 C9 1.501(4) . ?
C5 C10 1.498(4) . ?
C6 C11 1.505(4) . ?
C7 C12 1.507(4) . ?
C8 C13 1.499(4) . ?
C9 C10 1.409(4) . ?
C9 C13 1.437(4) . ?
C9 Fe1 2.130(2) . ?
C10 C11 1.425(4) . ?
C10 Fe1 2.138(3) . ?
C11 C12 1.434(4) . ?
C11 Fe1 2.087(3) . ?
C12 C13 1.415(4) . ?
C12 Fe1 2.089(3) . ?
C13 Fe1 2.089(3) . ?
C14 Fe1 1.766(3) . ?
C14 O1 1.158(3) . ?
C15 C16 1.526(4) . ?
C15 P1 1.832(3) . ?
C16 P2 1.842(3) . ?
C17 C18 1.392(4) . ?
C17 C22 1.389(4) . ?
C17 P2 1.819(3) . ?
C18 C19 1.385(4) . ?
C19 C20 1.382(4) . ?
C20 C21 1.376(5) . ?
C21 C22 1.378(5) . ?
C23 C24 1.396(4) . ?
C23 C28 1.388(4) . ?
C23 P2 1.814(3) . ?
C24 C25 1.378(4) . ?
C25 C26 1.378(5) . ?
C26 C27 1.380(5) . ?
C27 C28 1.383(5) . ?
C29 C30 1.384(4) . ?
C29 C34 1.383(4) . ?
C29 P1 1.821(3) . ?
C30 C31 1.385(4) . ?
C31 C32 1.360(5) . ?
C32 C33 1.371(5) . ?
C33 C34 1.396(5) . ?
C35 C36 1.395(5) . ?
C35 C40 1.365(5) . ?
C36 C37 1.366(6) . ?
C37 C38 1.347(6) . ?
C38 C39 1.372(5) . ?
C39 C40 1.391(4) . ?
C40 P1 1.820(3) . ?
Fe1 Ni1 2.7365(6) . ?
Fe1 S1 2.2858(7) . ?
Fe1 S2 2.2887(8) . ?
Ni1 P1 2.1761(8) . ?
Ni1 P2 2.1485(8) . ?
Ni1 S1 2.2121(8) . ?
Ni1 S2 2.2586(8) . ?
B1 F0AA 1.386(5) . ?
B1 F1AA 1.394(7) . ?
B1 F3 1.388(7) . ?
B1 F4 1.272(6) . ?
B1 F5 1.318(5) . ?
B1 F6 1.394(6) . ?
B1 F6AA 1.378(4) . ?
F0AA F3 1.540(10) . ?
F0AA F4 1.186(11) . ?
F1AA F5 1.352(9) . ?
F1AA F6 1.466(9) . ?
F3 F5 1.058(8) . ?
F4 F6 1.137(10) . ?

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
C2 C1 S2 115.3(2) . . ?
C1 C2 C3 114.5(3) . . ?
C2 C3 S1 116.2(2) . . ?
C4 C9 Fe1 130.82(18) . . ?
C10 C9 C4 126.8(3) . . ?
C10 C9 C13 108.0(2) . . ?
C10 C9 Fe1 71.05(15) . . ?
C13 C9 C4 124.9(3) . . ?
C13 C9 Fe1 68.57(14) . . ?
C5 C10 Fe1 130.0(2) . . ?
C9 C10 C5 127.0(3) . . ?
C9 C10 C11 108.6(2) . . ?
C9 C10 Fe1 70.40(14) . . ?
C11 C10 C5 124.2(3) . . ?
C11 C10 Fe1 68.34(14) . . ?
C6 C11 Fe1 126.8(2) . . ?
C10 C11 C6 125.9(3) . . ?
C10 C11 C12 107.3(2) . . ?
C10 C11 Fe1 72.27(15) . . ?
C12 C11 C6 126.6(3) . . ?
C12 C11 Fe1 69.99(14) . . ?
C7 C12 Fe1 130.10(19) . . ?
C11 C12 C7 125.9(3) . . ?
C11 C12 Fe1 69.84(15) . . ?
C13 C12 C7 125.6(3) . . ?
C13 C12 C11 108.3(2) . . ?
C13 C12 Fe1 70.23(15) . . ?
C8 C13 Fe1 128.29(18) . . ?
C9 C13 C8 126.1(3) . . ?
C9 C13 Fe1 71.62(14) . . ?
C12 C13 C8 126.0(3) . . ?
C12 C13 C9 107.7(2) . . ?
C12 C13 Fe1 70.18(15) . . ?
O1 C14 Fe1 168.1(2) . . ?
C16 C15 P1 106.53(18) . . ?
C15 C16 P2 106.91(18) . . ?
C18 C17 P2 121.0(2) . . ?
C22 C17 C18 118.9(3) . . ?
C22 C17 P2 120.1(2) . . ?
C19 C18 C17 120.3(3) . . ?
C20 C19 C18 119.8(3) . . ?
C21 C20 C19 120.2(3) . . ?
C20 C21 C22 120.0(3) . . ?
C21 C22 C17 120.7(3) . . ?
C24 C23 P2 119.3(2) . . ?
C28 C23 C24 119.2(3) . . ?
C28 C23 P2 121.1(2) . . ?
C25 C24 C23 120.2(3) . . ?
C24 C25 C26 120.4(3) . . ?
C25 C26 C27 119.7(3) . . ?
C26 C27 C28 120.5(3) . . ?
C27 C28 C23 120.0(3) . . ?
C30 C29 P1 121.2(2) . . ?
C34 C29 C30 119.4(3) . . ?
C34 C29 P1 119.4(2) . . ?
C29 C30 C31 119.8(3) . . ?
C32 C31 C30 121.1(3) . . ?
C31 C32 C33 119.7(3) . . ?
C32 C33 C34 120.4(3) . . ?
C29 C34 C33 119.7(3) . . ?
C40 C35 C36 120.4(3) . . ?
C37 C36 C35 120.1(4) . . ?
C38 C37 C36 119.8(4) . . ?
C37 C38 C39 120.9(3) . . ?
C38 C39 C40 120.5(3) . . ?
C35 C40 C39 118.3(3) . . ?
C35 C40 P1 120.0(2) . . ?
C39 C40 P1 121.7(2) . . ?
C9 Fe1 C10 38.55(11) . . ?
C9 Fe1 Ni1 142.30(7) . . ?
C9 Fe1 S1 94.77(7) . . ?
C9 Fe1 S2 116.92(8) . . ?
C10 Fe1 Ni1 145.77(8) . . ?
C10 Fe1 S1 125.66(8) . . ?
C10 Fe1 S2 94.58(8) . . ?
C11 Fe1 C9 66.18(11) . . ?
C11 Fe1 C10 39.40(11) . . ?
C11 Fe1 C12 40.17(11) . . ?
C11 Fe1 C13 67.15(11) . . ?
C11 Fe1 Ni1 147.64(8) . . ?
C11 Fe1 S1 160.69(8) . . ?
C11 Fe1 S2 106.54(8) . . ?
C12 Fe1 C9 66.14(11) . . ?
C12 Fe1 C10 65.98(11) . . ?
C12 Fe1 C13 39.59(11) . . ?
C12 Fe1 Ni1 146.23(8) . . ?
C12 Fe1 S1 130.64(8) . . ?
C12 Fe1 S2 145.01(8) . . ?
C13 Fe1 C9 39.80(10) . . ?
C13 Fe1 C10 65.99(10) . . ?
C13 Fe1 Ni1 142.25(7) . . ?
C13 Fe1 S1 96.50(8) . . ?
C13 Fe1 S2 156.73(8) . . ?
C14 Fe1 C9 149.81(11) . . ?
C14 Fe1 C10 134.36(11) . . ?
C14 Fe1 C11 95.86(11) . . ?
C14 Fe1 C12 84.40(11) . . ?
C14 Fe1 C13 111.83(11) . . ?
C14 Fe1 Ni1 63.93(8) . . ?
C14 Fe1 S1 99.96(9) . . ?
C14 Fe1 S2 90.79(9) . . ?
S1 Fe1 Ni1 51.31(2) . . ?
S1 Fe1 S2 84.34(3) . . ?
S2 Fe1 Ni1 52.50(2) . . ?
P1 Ni1 Fe1 126.92(2) . . ?
P1 Ni1 S1 173.71(3) . . ?
P1 Ni1 S2 98.33(3) . . ?
P2 Ni1 Fe1 128.99(2) . . ?
P2 Ni1 P1 87.55(3) . . ?
P2 Ni1 S1 88.02(3) . . ?
P2 Ni1 S2 169.17(3) . . ?
S1 Ni1 Fe1 53.763(19) . . ?
S1 Ni1 S2 86.76(3) . . ?
S2 Ni1 Fe1 53.51(2) . . ?
C15 P1 Ni1 106.11(9) . . ?
C29 P1 C15 106.60(13) . . ?
C29 P1 Ni1 119.99(9) . . ?
C40 P1 C15 104.49(13) . . ?
C40 P1 C29 105.50(13) . . ?
C40 P1 Ni1 112.96(10) . . ?
C16 P2 Ni1 109.09(9) . . ?
C17 P2 C16 104.08(13) . . ?
C17 P2 Ni1 118.45(9) . . ?
C23 P2 C16 106.55(13) . . ?
C23 P2 C17 106.64(13) . . ?
C23 P2 Ni1 111.23(9) . . ?
C3 S1 Fe1 113.49(11) . . ?
C3 S1 Ni1 104.28(10) . . ?
Ni1 S1 Fe1 74.93(2) . . ?
C1 S2 Fe1 109.49(11) . . ?
C1 S2 Ni1 105.31(11) . . ?
Ni1 S2 Fe1 73.99(2) . . ?
F0AA B1 F1AA 151.6(4) . . ?
F0AA B1 F3 67.5(5) . . ?
F0AA B1 F6 102.5(4) . . ?
F1AA B1 F6 63.4(4) . . ?
F3 B1 F1AA 105.5(6) . . ?
F3 B1 F6 138.2(5) . . ?
F4 B1 F0AA 52.8(6) . . ?
F4 B1 F1AA 111.7(7) . . ?
F4 B1 F3 112.0(7) . . ?
F4 B1 F5 130.8(5) . . ?
F4 B1 F6 50.3(5) . . ?
F4 B1 F6AA 114.9(4) . . ?
F5 B1 F0AA 109.7(4) . . ?
F5 B1 F1AA 59.7(4) . . ?
F5 B1 F3 45.9(4) . . ?
F5 B1 F6 111.7(5) . . ?
F5 B1 F6AA 114.2(3) . . ?
F6AA B1 F0AA 106.2(3) . . ?
F6AA B1 F1AA 102.1(4) . . ?
F6AA B1 F3 109.9(4) . . ?
F6AA B1 F6 111.8(3) . . ?
B1 F0AA F3 56.3(3) . . ?
F4 F0AA B1 58.6(4) . . ?
F4 F0AA F3 107.3(5) . . ?
B1 F1AA F6 58.3(4) . . ?
F5 F1AA B1 57.4(3) . . ?
F5 F1AA F6 105.5(5) . . ?
B1 F3 F0AA 56.2(4) . . ?
F5 F3 B1 63.6(4) . . ?
F5 F3 F0AA 115.4(6) . . ?
F0AA F4 B1 68.6(5) . . ?
F6 F4 B1 70.5(5) . . ?
F6 F4 F0AA 137.8(7) . . ?
B1 F5 F1AA 62.9(4) . . ?
F3 F5 B1 70.5(5) . . ?
F3 F5 F1AA 133.1(7) . . ?
B1 F6 F1AA 58.3(4) . . ?
F4 F6 B1 59.3(4) . . ?
F4 F6 F1AA 115.3(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          'TITL p P -1 R = 0.11'
####################################################################### 
# 
# 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_p_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1566714'
_audit_update_record             
;
2017-08-04 deposited with the CCDC.
2017-09-15 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H45 Fe Ni O P2 S2, B F4'
_chemical_formula_sum            'C44 H45 B F4 Fe Ni O P2 S2'
_chemical_formula_weight         917.23
_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'
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'
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                   15.394(3)
_cell_length_b                   13.100(2)
_cell_length_c                   25.930(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.322(2)
_cell_angle_gamma                90
_cell_volume                     5018.2(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.184
_cell_measurement_theta_min      2.257
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1149 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.7106.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKE APEXII'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5400
_reflns_number_total             8842
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.409
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8842
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1070P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1948
_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. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C19(H19), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.1270(5) 0.0788(6) 0.3687(3) 0.060(2) Uani 1 1 d . . . . .
H1A H 0.1849 0.0439 0.3771 0.072 Uiso 1 1 calc R . . . .
H1B H 0.0862 0.0374 0.3824 0.072 Uiso 1 1 calc R . . . .
C2 C 0.1402(5) 0.1825(6) 0.3982(3) 0.053(2) Uani 1 1 d . . . . .
H2A H 0.1626 0.1695 0.4364 0.064 Uiso 1 1 calc R . . . .
H2B H 0.0813 0.2147 0.3918 0.064 Uiso 1 1 calc R . . . .
C3 C 0.0899(5) 0.0861(5) 0.3083(3) 0.056(2) Uani 1 1 d . . . . .
H3A H 0.0299 0.1160 0.3002 0.067 Uiso 1 1 calc R . . . .
H3B H 0.0829 0.0173 0.2939 0.067 Uiso 1 1 calc R . . . .
C4 C 0.2598(4) 0.3566(5) 0.2817(2) 0.0347(15) Uani 1 1 d . . . . .
C5 C 0.5451(4) 0.0499(4) 0.3024(2) 0.0297(14) Uani 1 1 d . . . . .
H5 H 0.5272 0.0112 0.2712 0.036 Uiso 1 1 calc R . . . .
C6 C 0.5985(4) 0.1665(4) 0.3958(2) 0.0246(13) Uani 1 1 d . . . . .
H6 H 0.6168 0.2061 0.4267 0.030 Uiso 1 1 calc R . . . .
C7 C 0.6360(4) 0.0509(4) 0.3325(2) 0.0356(15) Uani 1 1 d . . . . .
H7 H 0.6785 0.0125 0.3216 0.043 Uiso 1 1 calc R . . . .
C8 C 0.6622(4) 0.1101(4) 0.3790(2) 0.0302(14) Uani 1 1 d . . . . .
H8 H 0.7227 0.1119 0.3989 0.036 Uiso 1 1 calc R . . . .
C9 C -0.0093(7) 0.2989(8) 0.1852(4) 0.111(4) Uani 1 1 d . . . . .
H9A H -0.0192 0.2313 0.1968 0.167 Uiso 1 1 calc GR . . . .
H9B H 0.0290 0.2954 0.1617 0.167 Uiso 1 1 calc GR . . . .
H9C H -0.0663 0.3288 0.1664 0.167 Uiso 1 1 calc GR . . . .
C10 C 0.1348(7) 0.4746(9) 0.1892(4) 0.124(5) Uani 1 1 d . . . . .
H10A H 0.1502 0.4157 0.1715 0.187 Uiso 1 1 calc GR . . . .
H10B H 0.1875 0.5167 0.2023 0.187 Uiso 1 1 calc GR . . . .
H10C H 0.0884 0.5128 0.1642 0.187 Uiso 1 1 calc GR . . . .
C11 C 0.1895(6) 0.5726(6) 0.3091(5) 0.100(4) Uani 1 1 d . . . . .
H11A H 0.2291 0.5801 0.2866 0.150 Uiso 1 1 calc GR . . . .
H11B H 0.2247 0.5588 0.3453 0.150 Uiso 1 1 calc GR . . . .
H11C H 0.1557 0.6344 0.3083 0.150 Uiso 1 1 calc GR . . . .
C12 C 0.0679(7) 0.4676(7) 0.3728(3) 0.089(3) Uani 1 1 d . . . . .
H12A H 0.0190 0.5144 0.3705 0.134 Uiso 1 1 calc GR . . . .
H12B H 0.1241 0.4994 0.3916 0.134 Uiso 1 1 calc GR . . . .
H12C H 0.0590 0.4075 0.3919 0.134 Uiso 1 1 calc GR . . . .
C13 C -0.0607(5) 0.3084(7) 0.2979(4) 0.083(3) Uani 1 1 d . . . . .
H13A H -0.1165 0.3439 0.2823 0.125 Uiso 1 1 calc GR . . . .
H13B H -0.0491 0.3064 0.3362 0.125 Uiso 1 1 calc GR . . . .
H13C H -0.0651 0.2401 0.2841 0.125 Uiso 1 1 calc GR . . . .
C14 C 0.0164(4) 0.3639(5) 0.2836(3) 0.0467(18) Uani 1 1 d . . . . .
C15 C 0.0359(5) 0.3639(5) 0.2338(3) 0.0471(18) Uani 1 1 d . . . . .
C16 C 0.1005(5) 0.4405(6) 0.2361(3) 0.057(2) Uani 1 1 d . . . . .
C17 C 0.1240(5) 0.4836(5) 0.2885(3) 0.054(2) Uani 1 1 d . . . . .
C18 C 0.0707(5) 0.4385(5) 0.3168(3) 0.0449(17) Uani 1 1 d . . . . .
C19 C 0.2736(4) 0.1578(5) 0.1772(2) 0.0386(16) Uani 1 1 d . . . . .
H19 H 0.2262 0.1183 0.1819 0.046 Uiso 1 1 calc R . . . .
C20 C 0.3526(4) 0.1658(4) 0.2185(2) 0.0265(13) Uani 1 1 d . . . . .
C21 C 0.4232(4) 0.2264(4) 0.2114(2) 0.0311(14) Uani 1 1 d . . . . .
H21 H 0.4764 0.2338 0.2391 0.037 Uiso 1 1 calc R . . . .
C22 C 0.4131(5) 0.2753(5) 0.1626(2) 0.0399(16) Uani 1 1 d . . . . .
H22 H 0.4603 0.3144 0.1574 0.048 Uiso 1 1 calc R . . . .
C23 C 0.3357(5) 0.2669(6) 0.1227(3) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.3297 0.3010 0.0905 0.064 Uiso 1 1 calc R . . . .
C24 C 0.2643(5) 0.2073(6) 0.1293(3) 0.055(2) Uani 1 1 d . . . . .
H24 H 0.2111 0.2012 0.1016 0.066 Uiso 1 1 calc R . . . .
C25 C 0.3415(4) -0.0745(4) 0.2235(2) 0.0358(15) Uani 1 1 d . . . . .
H25 H 0.3515 -0.0354 0.1958 0.043 Uiso 1 1 calc R . . . .
C26 C 0.3316(5) -0.1792(5) 0.2177(3) 0.0453(18) Uani 1 1 d . . . . .
H26 H 0.3335 -0.2101 0.1857 0.054 Uiso 1 1 calc R . . . .
C27 C 0.3190(5) -0.2379(5) 0.2592(3) 0.0466(18) Uani 1 1 d . . . . .
H27 H 0.3152 -0.3085 0.2558 0.056 Uiso 1 1 calc R . . . .
C28 C 0.3119(4) -0.1919(4) 0.3061(3) 0.0400(16) Uani 1 1 d . . . . .
H28 H 0.3010 -0.2311 0.3335 0.048 Uiso 1 1 calc R . . . .
C29 C 0.3213(4) -0.0871(4) 0.3115(2) 0.0331(14) Uani 1 1 d . . . . .
H29 H 0.3172 -0.0561 0.3430 0.040 Uiso 1 1 calc R . . . .
C30 C 0.3365(4) -0.0275(4) 0.2710(2) 0.0234(12) Uani 1 1 d . . . . .
C31 C 0.4958(5) 0.4049(4) 0.3674(3) 0.0414(13) Uani 1 1 d . U . . .
H31 H 0.5205 0.3665 0.3449 0.050 Uiso 1 1 calc R . . . .
C32 C 0.4452(4) 0.3574(4) 0.3973(2) 0.0304(11) Uani 1 1 d . U . . .
C33 C 0.4094(4) 0.4161(4) 0.4305(2) 0.0328(12) Uani 1 1 d . U . . .
H33 H 0.3761 0.3850 0.4510 0.039 Uiso 1 1 calc R . . . .
C34 C 0.4227(5) 0.5236(4) 0.4336(3) 0.0424(13) Uani 1 1 d . U . . .
H34 H 0.3972 0.5635 0.4553 0.051 Uiso 1 1 calc R . . . .
C35 C 0.4741(5) 0.5668(5) 0.4040(3) 0.0476(13) Uani 1 1 d . U . . .
H35 H 0.4849 0.6368 0.4064 0.057 Uiso 1 1 calc R . . . .
C36 C 0.5095(5) 0.5098(5) 0.3712(3) 0.0468(13) Uani 1 1 d . U . . .
H36 H 0.5433 0.5412 0.3511 0.056 Uiso 1 1 calc R . . . .
C37 C 0.3754(4) 0.0899(4) 0.4611(2) 0.0259(13) Uani 1 1 d . . . . .
H37 H 0.3286 0.0684 0.4319 0.031 Uiso 1 1 calc R . . . .
C38 C 0.3899(4) 0.0430(4) 0.5102(2) 0.0323(14) Uani 1 1 d . . . . .
H38 H 0.3534 -0.0114 0.5140 0.039 Uiso 1 1 calc R . . . .
C39 C 0.4574(4) 0.0754(4) 0.5536(2) 0.0320(14) Uani 1 1 d . . . . .
H39 H 0.4659 0.0434 0.5867 0.038 Uiso 1 1 calc R . . . .
C40 C 0.5133(4) 0.1555(4) 0.5487(2) 0.0323(14) Uani 1 1 d . . . . .
H40 H 0.5597 0.1768 0.5782 0.039 Uiso 1 1 calc R . . . .
C41 C 0.4995(4) 0.2035(4) 0.4994(2) 0.0229(12) Uani 1 1 d . . . . .
H41 H 0.5361 0.2582 0.4960 0.028 Uiso 1 1 calc R . . . .
C42 C 0.4322(4) 0.1709(4) 0.4555(2) 0.0206(12) Uani 1 1 d . . . . .
C43 C 0.4811(4) 0.1066(4) 0.3190(2) 0.0208(12) Uani 1 1 d . . . . .
C44 C 0.5086(4) 0.1640(4) 0.3668(2) 0.0227(12) Uani 1 1 d . . . . .
Fe1 Fe 0.15525(6) 0.32949(6) 0.29354(3) 0.0318(3) Uani 1 1 d . . . . .
Ni1 Ni 0.28944(5) 0.18749(5) 0.33156(3) 0.0214(2) Uani 1 1 d . . . . .
O1 O 0.3190(3) 0.3921(3) 0.26808(18) 0.0440(11) Uani 1 1 d . . . . .
P1 P 0.36091(10) 0.10764(10) 0.28342(5) 0.0213(3) Uani 1 1 d . . . . .
P2 P 0.41769(10) 0.22316(10) 0.38876(5) 0.0193(3) Uani 1 1 d . . . . .
S1 S 0.15554(11) 0.15867(11) 0.27315(6) 0.0366(4) Uani 1 1 d . . . . .
S2 S 0.21575(10) 0.27235(12) 0.37996(6) 0.0317(4) Uani 1 1 d . . . . .
B1 B 0.2307(6) 0.7831(7) 0.4432(4) 0.052(2) Uani 1 1 d . . . . .
F1 F 0.2961(4) 0.7161(4) 0.4404(4) 0.165(4) Uani 1 1 d . U . . .
F2 F 0.1493(3) 0.7347(4) 0.42681(18) 0.0778(14) Uani 1 1 d . U . . .
F3 F 0.2449(4) 0.8160(6) 0.4931(2) 0.132(3) Uani 1 1 d . U . . .
F4 F 0.2378(4) 0.8636(4) 0.4122(2) 0.1100(19) Uani 1 1 d . U . . .


_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
C1 C2 1.544(10) . ?
C1 C3 1.511(10) . ?
C2 S2 1.808(7) . ?
C3 S1 1.810(7) . ?
C4 Fe1 1.756(7) . ?
C4 O1 1.164(7) . ?
C5 C7 1.397(8) . ?
C5 C43 1.395(7) . ?
C6 C8 1.392(8) . ?
C6 C44 1.378(8) . ?
C7 C8 1.394(8) . ?
C9 C15 1.518(11) . ?
C10 C16 1.522(10) . ?
C11 C17 1.535(10) . ?
C12 C18 1.514(10) . ?
C13 C14 1.523(10) . ?
C14 C15 1.406(10) . ?
C14 C18 1.410(9) . ?
C14 Fe1 2.129(6) . ?
C15 C16 1.403(10) . ?
C15 Fe1 2.093(6) . ?
C16 C17 1.423(10) . ?
C16 Fe1 2.083(7) . ?
C17 C18 1.378(10) . ?
C17 Fe1 2.072(7) . ?
C18 Fe1 2.130(6) . ?
C19 C20 1.379(8) . ?
C19 C24 1.372(8) . ?
C20 C21 1.399(8) . ?
C20 P1 1.820(6) . ?
C21 C22 1.388(8) . ?
C22 C23 1.344(9) . ?
C23 C24 1.397(10) . ?
C25 C26 1.384(8) . ?
C25 C30 1.396(7) . ?
C26 C27 1.381(9) . ?
C27 C28 1.387(9) . ?
C28 C29 1.385(8) . ?
C29 C30 1.380(7) . ?
C30 P1 1.820(5) . ?
C31 C32 1.390(8) . ?
C31 C36 1.389(8) . ?
C32 C33 1.380(8) . ?
C32 P2 1.808(5) . ?
C33 C34 1.422(8) . ?
C34 C35 1.370(9) . ?
C35 C36 1.356(9) . ?
C37 C38 1.376(7) . ?
C37 C42 1.408(7) . ?
C38 C39 1.367(8) . ?
C39 C40 1.386(8) . ?
C40 C41 1.387(7) . ?
C41 C42 1.376(7) . ?
C42 P2 1.814(5) . ?
C43 C44 1.408(7) . ?
C43 P1 1.821(5) . ?
C44 P2 1.825(6) . ?
Fe1 Ni1 2.7486(11) . ?
Fe1 S1 2.2996(17) . ?
Fe1 S2 2.2971(17) . ?
Ni1 P1 2.1527(15) . ?
Ni1 P2 2.1610(16) . ?
Ni1 S1 2.2205(17) . ?
Ni1 S2 2.2133(16) . ?
B1 F1 1.353(10) . ?
B1 F2 1.362(9) . ?
B1 F3 1.323(10) . ?
B1 F4 1.349(10) . ?

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
C3 C1 C2 114.6(6) . . ?
C1 C2 S2 116.6(5) . . ?
C1 C3 S1 116.9(5) . . ?
O1 C4 Fe1 165.5(5) . . ?
C43 C5 C7 120.4(5) . . ?
C44 C6 C8 120.3(5) . . ?
C8 C7 C5 119.3(5) . . ?
C6 C8 C7 120.5(6) . . ?
C13 C14 Fe1 134.0(5) . . ?
C15 C14 C13 127.2(7) . . ?
C15 C14 C18 108.5(6) . . ?
C15 C14 Fe1 69.2(4) . . ?
C18 C14 C13 123.5(7) . . ?
C18 C14 Fe1 70.7(4) . . ?
C9 C15 Fe1 126.5(5) . . ?
C14 C15 C9 126.6(8) . . ?
C14 C15 Fe1 71.9(4) . . ?
C16 C15 C9 126.2(8) . . ?
C16 C15 C14 107.1(6) . . ?
C16 C15 Fe1 70.0(4) . . ?
C10 C16 Fe1 127.9(5) . . ?
C15 C16 C10 125.3(9) . . ?
C15 C16 C17 108.1(6) . . ?
C15 C16 Fe1 70.8(4) . . ?
C17 C16 C10 126.5(9) . . ?
C17 C16 Fe1 69.5(4) . . ?
C11 C17 Fe1 126.8(5) . . ?
C16 C17 C11 126.8(8) . . ?
C16 C17 Fe1 70.4(4) . . ?
C18 C17 C11 124.9(8) . . ?
C18 C17 C16 108.0(7) . . ?
C18 C17 Fe1 73.2(4) . . ?
C12 C18 Fe1 128.7(5) . . ?
C14 C18 C12 126.0(7) . . ?
C14 C18 Fe1 70.6(4) . . ?
C17 C18 C12 125.7(7) . . ?
C17 C18 C14 108.3(6) . . ?
C17 C18 Fe1 68.6(4) . . ?
C24 C19 C20 120.7(6) . . ?
C19 C20 C21 119.3(5) . . ?
C19 C20 P1 120.2(5) . . ?
C21 C20 P1 120.2(4) . . ?
C22 C21 C20 119.3(6) . . ?
C23 C22 C21 120.7(6) . . ?
C22 C23 C24 120.6(6) . . ?
C19 C24 C23 119.3(7) . . ?
C26 C25 C30 120.2(6) . . ?
C27 C26 C25 120.1(6) . . ?
C26 C27 C28 120.3(5) . . ?
C29 C28 C27 119.2(6) . . ?
C30 C29 C28 121.3(5) . . ?
C25 C30 P1 121.7(4) . . ?
C29 C30 C25 118.9(5) . . ?
C29 C30 P1 119.0(4) . . ?
C36 C31 C32 120.1(6) . . ?
C31 C32 P2 121.1(4) . . ?
C33 C32 C31 118.8(5) . . ?
C33 C32 P2 119.8(4) . . ?
C32 C33 C34 120.8(5) . . ?
C35 C34 C33 118.3(6) . . ?
C36 C35 C34 121.4(6) . . ?
C35 C36 C31 120.6(6) . . ?
C38 C37 C42 119.2(5) . . ?
C39 C38 C37 120.8(5) . . ?
C38 C39 C40 120.5(5) . . ?
C39 C40 C41 119.3(6) . . ?
C42 C41 C40 120.5(5) . . ?
C37 C42 P2 118.0(4) . . ?
C41 C42 C37 119.6(5) . . ?
C41 C42 P2 122.3(4) . . ?
C5 C43 C44 119.4(5) . . ?
C5 C43 P1 123.6(4) . . ?
C44 C43 P1 117.0(4) . . ?
C6 C44 C43 120.0(5) . . ?
C6 C44 P2 124.1(4) . . ?
C43 C44 P2 115.7(4) . . ?
C4 Fe1 C14 151.0(3) . . ?
C4 Fe1 C15 119.0(3) . . ?
C4 Fe1 C16 86.6(3) . . ?
C4 Fe1 C17 90.0(3) . . ?
C4 Fe1 C18 125.2(3) . . ?
C4 Fe1 Ni1 64.3(2) . . ?
C4 Fe1 S1 95.5(2) . . ?
C4 Fe1 S2 95.5(2) . . ?
C14 Fe1 C18 38.7(3) . . ?
C14 Fe1 Ni1 144.56(19) . . ?
C14 Fe1 S1 104.2(2) . . ?
C14 Fe1 S2 107.7(2) . . ?
C15 Fe1 C14 38.9(3) . . ?
C15 Fe1 C18 65.5(3) . . ?
C15 Fe1 Ni1 145.74(19) . . ?
C15 Fe1 S1 95.6(2) . . ?
C15 Fe1 S2 145.4(2) . . ?
C16 Fe1 C14 64.9(3) . . ?
C16 Fe1 C15 39.2(3) . . ?
C16 Fe1 C18 65.0(3) . . ?
C16 Fe1 Ni1 147.3(2) . . ?
C16 Fe1 S1 122.8(3) . . ?
C16 Fe1 S2 153.8(3) . . ?
C17 Fe1 C14 65.0(3) . . ?
C17 Fe1 C15 66.6(3) . . ?
C17 Fe1 C16 40.1(3) . . ?
C17 Fe1 C18 38.3(3) . . ?
C17 Fe1 Ni1 145.1(2) . . ?
C17 Fe1 S1 161.7(2) . . ?
C17 Fe1 S2 113.7(2) . . ?
C18 Fe1 Ni1 144.06(19) . . ?
C18 Fe1 S1 139.3(2) . . ?
C18 Fe1 S2 93.14(19) . . ?
S1 Fe1 Ni1 51.25(4) . . ?
S2 Fe1 Ni1 51.08(4) . . ?
S2 Fe1 S1 83.15(6) . . ?
P1 Ni1 Fe1 125.17(5) . . ?
P1 Ni1 P2 89.20(6) . . ?
P1 Ni1 S1 92.84(6) . . ?
P1 Ni1 S2 178.83(6) . . ?
P2 Ni1 Fe1 123.32(5) . . ?
P2 Ni1 S1 177.19(6) . . ?
P2 Ni1 S2 90.98(6) . . ?
S1 Ni1 Fe1 53.87(5) . . ?
S2 Ni1 Fe1 53.85(5) . . ?
S2 Ni1 S1 86.94(6) . . ?
C20 P1 C30 106.6(2) . . ?
C20 P1 C43 105.7(2) . . ?
C20 P1 Ni1 114.74(18) . . ?
C30 P1 C43 102.3(2) . . ?
C30 P1 Ni1 117.54(18) . . ?
C43 P1 Ni1 108.75(18) . . ?
C32 P2 C42 106.8(2) . . ?
C32 P2 C44 106.1(3) . . ?
C32 P2 Ni1 115.6(2) . . ?
C42 P2 C44 103.7(2) . . ?
C42 P2 Ni1 114.61(18) . . ?
C44 P2 Ni1 109.06(18) . . ?
C3 S1 Fe1 111.0(3) . . ?
C3 S1 Ni1 106.8(2) . . ?
Ni1 S1 Fe1 74.88(5) . . ?
C2 S2 Fe1 110.6(3) . . ?
C2 S2 Ni1 106.9(2) . . ?
Ni1 S2 Fe1 75.06(5) . . ?
F1 B1 F2 108.4(7) . . ?
F3 B1 F1 110.0(8) . . ?
F3 B1 F2 109.9(7) . . ?
F3 B1 F4 108.0(8) . . ?
F4 B1 F1 106.8(8) . . ?
F4 B1 F2 113.6(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.013 0.000 589 124 ' '
2 0.000 -0.013 0.500 589 124 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_p_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1560897'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-09-15 downloaded from the CCDC.
;
_audit_creation_date             2017-04-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H45 Fe Ni O P2 S2, B F4'
_chemical_formula_sum            'C40 H45 B F4 Fe Ni O P2 S2'
_chemical_formula_weight         869.19
_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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.869(10)
_cell_length_b                   18.068(12)
_cell_length_c                   15.881(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.945(8)
_cell_angle_gamma                90.00
_cell_volume                     3958(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.824
_cell_measurement_theta_min      2.347
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0696 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8694.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       solid
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22914
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER APEXII'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4542
_reflns_number_total             6991
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0240P)²+4.3590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0993
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C16(H16A,H16B), C1(H1A,H1B), C3(H3A,H3B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C30(H30), C21(H21), C17(H17), C33(H33), C34(H34), C20(H20),
 C28(H28), C37(H37), C31(H31), C24(H24), C32(H32), C27(H27), C40(H40), C38(H38),
  C26(H26), C19(H19), C39(H39), C18(H18), C25(H25)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ni1 Ni 0.20653(4) 0.43217(3) 0.21339(3) 0.02262(15) Uani 1 d . . .
Fe1 Fe 0.24282(4) 0.53723(3) 0.06679(4) 0.02718(17) Uani 1 d . . .
S1 S 0.12372(8) 0.45375(6) 0.08802(6) 0.0263(3) Uani 1 d . . .
S2 S 0.23931(8) 0.55342(6) 0.21038(6) 0.0259(3) Uani 1 d . . .
P1 P 0.16166(8) 0.31597(6) 0.21379(7) 0.0248(3) Uani 1 d . . .
P2 P 0.29800(8) 0.40738(6) 0.33053(7) 0.0270(3) Uani 1 d . . .
F1 F 0.5160(2) 0.23104(17) 0.29534(19) 0.0675(9) Uani 1 d . . .
F2 F 0.6419(2) 0.17646(16) 0.24255(18) 0.0581(8) Uani 1 d . . .
F4 F 0.6117(2) 0.29757(19) 0.2202(2) 0.0905(12) Uani 1 d . . .
O1 O 0.1232(2) 0.66404(19) 0.0112(2) 0.0509(10) Uani 1 d . . .
F3 F 0.5109(2) 0.2103(2) 0.15662(19) 0.0859(11) Uani 1 d . . .
C29 C 0.4127(3) 0.4548(2) 0.3558(2) 0.0280(10) Uani 1 d . . .
C4 C 0.1667(3) 0.6119(3) 0.0363(3) 0.0322(11) Uani 1 d . . .
C23 C 0.0369(3) 0.3006(2) 0.2338(2) 0.0271(10) Uani 1 d . . .
C2 C 0.0333(3) 0.5426(2) 0.2045(3) 0.0327(11) Uani 1 d . . .
H2A H 0.0393 0.5035 0.2465 0.039 Uiso 1 calc . . R
H2B H -0.0249 0.5703 0.2125 0.039 Uiso 1 calc . . R
C9 C 0.3545(3) 0.5883(3) 0.0081(3) 0.0381(12) Uani 1 d . . .
C35 C 0.2306(3) 0.3654(3) 0.4848(3) 0.0399(12) Uani 1 d . . .
H35 H 0.2662 0.3222 0.4805 0.048 Uiso 1 calc . . R
C16 C 0.2302(3) 0.2675(2) 0.3026(2) 0.0290(11) Uani 1 d . . .
H16A H 0.1921 0.2654 0.3504 0.035 Uiso 1 calc . . R
H16B H 0.2438 0.2172 0.2861 0.035 Uiso 1 calc . . R
C36 C 0.2314(3) 0.4199(3) 0.4226(2) 0.0306(11) Uani 1 d . . .
C30 C 0.4161(3) 0.5244(2) 0.3946(3) 0.0338(11) Uani 1 d . . .
H30 H 0.3594 0.5460 0.4094 0.041 Uiso 1 calc . . R
C1 C 0.0198(3) 0.5071(2) 0.1174(3) 0.0306(11) Uani 1 d . . .
H1A H 0.0053 0.5457 0.0756 0.037 Uiso 1 calc . . R
H1B H -0.0361 0.4746 0.1150 0.037 Uiso 1 calc . . R
C22 C 0.1814(3) 0.2636(2) 0.1195(3) 0.0270(10) Uani 1 d . . .
C8 C 0.3958(3) 0.5436(3) 0.0749(3) 0.0336(11) Uani 1 d . . .
C21 C 0.2699(3) 0.2283(2) 0.1149(3) 0.0376(12) Uani 1 d . . .
H21 H 0.3168 0.2298 0.1612 0.045 Uiso 1 calc . . R
C17 C 0.1129(3) 0.2625(2) 0.0493(3) 0.0366(12) Uani 1 d . . .
H17 H 0.0544 0.2874 0.0506 0.044 Uiso 1 calc . . R
C33 C 0.5847(3) 0.4619(3) 0.3483(3) 0.0449(13) Uani 1 d . . .
H33 H 0.6413 0.4412 0.3319 0.054 Uiso 1 calc . . R
C3 C 0.1200(3) 0.5943(2) 0.2220(3) 0.0297(11) Uani 1 d . . .
H3A H 0.1206 0.6130 0.2793 0.036 Uiso 1 calc . . R
H3B H 0.1108 0.6363 0.1839 0.036 Uiso 1 calc . . R
C34 C 0.4981(3) 0.4241(3) 0.3331(3) 0.0357(12) Uani 1 d . . .
H34 H 0.4969 0.3777 0.3076 0.043 Uiso 1 calc . . R
C20 C 0.2889(4) 0.1912(3) 0.0424(3) 0.0476(14) Uani 1 d . . .
H20 H 0.3486 0.1684 0.0396 0.057 Uiso 1 calc . . R
C6 C 0.3059(3) 0.4680(3) -0.0200(3) 0.0346(11) Uani 1 d . . .
C15 C 0.3258(3) 0.3086(2) 0.3281(3) 0.0325(11) Uani 1 d . . .
H15A H 0.3718 0.2989 0.2874 0.039 Uiso 1 calc . . R
H15B H 0.3539 0.2922 0.3834 0.039 Uiso 1 calc . . R
C28 C -0.0152(3) 0.2382(3) 0.2066(3) 0.0419(13) Uani 1 d . . .
H28 H 0.0124 0.2037 0.1728 0.050 Uiso 1 calc . . R
C37 C 0.1782(3) 0.4846(3) 0.4304(3) 0.0423(13) Uani 1 d . . .
H37 H 0.1772 0.5210 0.3889 0.051 Uiso 1 calc . . R
C31 C 0.5037(4) 0.5612(3) 0.4109(3) 0.0412(13) Uani 1 d . . .
H31 H 0.5061 0.6069 0.4379 0.049 Uiso 1 calc . . R
C24 C -0.0043(4) 0.3487(3) 0.2880(3) 0.0468(14) Uani 1 d . . .
H24 H 0.0307 0.3897 0.3093 0.056 Uiso 1 calc . . R
C32 C 0.5880(4) 0.5296(3) 0.3870(3) 0.0445(14) Uani 1 d . . .
H32 H 0.6467 0.5545 0.3974 0.053 Uiso 1 calc . . R
C5 C 0.2990(3) 0.5410(3) -0.0514(3) 0.0390(12) Uani 1 d . . .
C27 C -0.1077(4) 0.2261(3) 0.2290(3) 0.0544(15) Uani 1 d . . .
H27 H -0.1424 0.1847 0.2086 0.065 Uiso 1 calc . . R
C7 C 0.3655(3) 0.4686(3) 0.0593(3) 0.0315(11) Uani 1 d . . .
C40 C 0.1773(4) 0.3751(3) 0.5526(3) 0.0525(15) Uani 1 d . . .
H40 H 0.1758 0.3380 0.5930 0.063 Uiso 1 calc . . R
C38 C 0.1267(4) 0.4948(3) 0.5001(3) 0.0557(15) Uani 1 d . . .
H38 H 0.0926 0.5385 0.5060 0.067 Uiso 1 calc . . R
C26 C -0.1485(4) 0.2748(3) 0.2810(3) 0.0519(15) Uani 1 d . . .
H26 H -0.2106 0.2665 0.2962 0.062 Uiso 1 calc . . R
C10 C 0.2503(4) 0.5652(3) -0.1364(3) 0.0621(17) Uani 1 d . . .
H10A H 0.2040 0.5284 -0.1576 0.093 Uiso 1 calc . . GR
H10B H 0.2983 0.5710 -0.1754 0.093 Uiso 1 calc . . GR
H10C H 0.2178 0.6115 -0.1304 0.093 Uiso 1 calc . . GR
C19 C 0.2195(4) 0.1881(3) -0.0255(3) 0.0561(16) Uani 1 d . . .
H19 H 0.2313 0.1616 -0.0736 0.067 Uiso 1 calc . . R
C11 C 0.2636(4) 0.3997(3) -0.0641(3) 0.0553(15) Uani 1 d . . .
H11A H 0.2535 0.3625 -0.0228 0.083 Uiso 1 calc . . GR
H11B H 0.3076 0.3813 -0.1020 0.083 Uiso 1 calc . . GR
H11C H 0.2028 0.4118 -0.0956 0.083 Uiso 1 calc . . GR
C39 C 0.1264(4) 0.4396(4) 0.5609(3) 0.0584(16) Uani 1 d . . .
H39 H 0.0917 0.4463 0.6073 0.070 Uiso 1 calc . . R
C14 C 0.3720(4) 0.6706(3) -0.0032(4) 0.0624(17) Uani 1 d . . .
H14A H 0.3146 0.6931 -0.0311 0.094 Uiso 1 calc . . GR
H14B H 0.4249 0.6775 -0.0369 0.094 Uiso 1 calc . . GR
H14C H 0.3875 0.6932 0.0512 0.094 Uiso 1 calc . . GR
C18 C 0.1319(4) 0.2242(3) -0.0229(3) 0.0497(15) Uani 1 d . . .
H18 H 0.0856 0.2228 -0.0697 0.060 Uiso 1 calc . . R
C25 C -0.0966(4) 0.3365(3) 0.3107(4) 0.0611(16) Uani 1 d . . .
H25 H -0.1238 0.3699 0.3460 0.073 Uiso 1 calc . . R
C13 C 0.4644(3) 0.5685(3) 0.1487(3) 0.0546(15) Uani 1 d . . .
H13A H 0.4549 0.6203 0.1585 0.082 Uiso 1 calc . . GR
H13B H 0.5299 0.5602 0.1365 0.082 Uiso 1 calc . . GR
H13C H 0.4522 0.5410 0.1982 0.082 Uiso 1 calc . . GR
B1 B 0.5700(4) 0.2289(3) 0.2273(4) 0.0416(15) Uani 1 d . . .
C12 C 0.4040(3) 0.4025(3) 0.1088(3) 0.0497(14) Uani 1 d . . .
H12A H 0.3971 0.4100 0.1677 0.075 Uiso 1 calc . . GR
H12B H 0.4713 0.3959 0.1014 0.075 Uiso 1 calc . . GR
H12C H 0.3683 0.3593 0.0890 0.075 Uiso 1 calc . . GR


_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 S1 2.2275(17) . ?
Ni1 S2 2.2389(19) . ?
Ni1 P1 2.1901(19) . ?
Ni1 P2 2.1867(17) . ?
Fe1 S1 2.2876(16) . ?
Fe1 S2 2.305(2) . ?
Fe1 C4 1.750(5) . ?
Fe1 C9 2.101(4) . ?
Fe1 C8 2.115(4) . ?
Fe1 C6 2.116(4) . ?
Fe1 C5 2.106(4) . ?
Fe1 C7 2.118(4) . ?
S1 C1 1.834(4) . ?
S2 C3 1.838(4) . ?
P1 C23 1.813(4) . ?
P1 C16 1.840(4) . ?
P1 C22 1.816(4) . ?
P2 C29 1.814(4) . ?
P2 C36 1.823(4) . ?
P2 C15 1.827(5) . ?
F1 B1 1.377(6) . ?
F2 B1 1.379(6) . ?
F4 B1 1.377(6) . ?
O1 C4 1.167(5) . ?
F3 B1 1.362(6) . ?
C29 C30 1.398(6) . ?
C29 C34 1.389(6) . ?
C23 C28 1.384(6) . ?
C23 C24 1.387(6) . ?
C2 C1 1.517(6) . ?
C2 C3 1.525(6) . ?
C9 C8 1.407(6) . ?
C9 C5 1.437(6) . ?
C9 C14 1.521(6) . ?
C35 C36 1.394(6) . ?
C35 C40 1.379(6) . ?
C16 C15 1.537(6) . ?
C36 C37 1.396(6) . ?
C30 C31 1.386(6) . ?
C22 C21 1.392(6) . ?
C22 C17 1.388(6) . ?
C8 C7 1.433(6) . ?
C8 C13 1.499(6) . ?
C21 C20 1.383(6) . ?
C17 C18 1.387(6) . ?
C33 C34 1.382(6) . ?
C33 C32 1.368(7) . ?
C20 C19 1.370(7) . ?
C6 C5 1.409(6) . ?
C6 C7 1.434(6) . ?
C6 C11 1.508(6) . ?
C28 C27 1.383(6) . ?
C37 C38 1.391(6) . ?
C31 C32 1.388(7) . ?
C24 C25 1.383(6) . ?
C5 C10 1.510(6) . ?
C27 C26 1.368(7) . ?
C7 C12 1.497(6) . ?
C40 C39 1.375(7) . ?
C38 C39 1.388(7) . ?
C26 C25 1.383(7) . ?
C19 C18 1.384(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S2 84.07(4) . . ?
P1 Ni1 S1 92.86(5) . . ?
P1 Ni1 S2 175.20(5) . . ?
P2 Ni1 S1 175.04(5) . . ?
P2 Ni1 S2 96.75(5) . . ?
P2 Ni1 P1 86.63(5) . . ?
S1 Fe1 S2 81.27(4) . . ?
C4 Fe1 S1 97.15(15) . . ?
C4 Fe1 S2 95.84(14) . . ?
C4 Fe1 C9 89.47(19) . . ?
C4 Fe1 C8 123.2(2) . . ?
C4 Fe1 C6 123.61(19) . . ?
C4 Fe1 C5 89.84(19) . . ?
C4 Fe1 C7 154.26(18) . . ?
C9 Fe1 S1 158.63(14) . . ?
C9 Fe1 S2 118.38(14) . . ?
C9 Fe1 C8 38.98(17) . . ?
C9 Fe1 C6 66.24(18) . . ?
C9 Fe1 C5 39.93(17) . . ?
C9 Fe1 C7 66.36(17) . . ?
C8 Fe1 S1 139.63(14) . . ?
C8 Fe1 S2 93.24(12) . . ?
C8 Fe1 C6 65.95(17) . . ?
C8 Fe1 C7 39.56(16) . . ?
C6 Fe1 S1 93.43(13) . . ?
C6 Fe1 S2 140.54(14) . . ?
C6 Fe1 C7 39.58(17) . . ?
C5 Fe1 S1 119.46(14) . . ?
C5 Fe1 S2 157.72(14) . . ?
C5 Fe1 C8 65.90(18) . . ?
C5 Fe1 C6 38.98(17) . . ?
C5 Fe1 C7 66.16(17) . . ?
C7 Fe1 S1 102.63(14) . . ?
C7 Fe1 S2 103.24(12) . . ?
Ni1 S1 Fe1 86.20(5) . . ?
C1 S1 Ni1 102.14(14) . . ?
C1 S1 Fe1 106.82(15) . . ?
Ni1 S2 Fe1 85.53(4) . . ?
C3 S2 Ni1 101.78(15) . . ?
C3 S2 Fe1 105.17(14) . . ?
C23 P1 Ni1 115.09(15) . . ?
C23 P1 C16 102.69(19) . . ?
C23 P1 C22 107.0(2) . . ?
C16 P1 Ni1 109.54(14) . . ?
C22 P1 Ni1 115.46(14) . . ?
C22 P1 C16 105.9(2) . . ?
C29 P2 Ni1 120.63(14) . . ?
C29 P2 C36 105.63(19) . . ?
C29 P2 C15 106.5(2) . . ?
C36 P2 Ni1 111.08(16) . . ?
C36 P2 C15 105.3(2) . . ?
C15 P2 Ni1 106.70(14) . . ?
C30 C29 P2 120.7(3) . . ?
C34 C29 P2 120.4(3) . . ?
C34 C29 C30 118.8(4) . . ?
O1 C4 Fe1 173.1(4) . . ?
C28 C23 P1 123.2(3) . . ?
C28 C23 C24 117.9(4) . . ?
C24 C23 P1 118.3(3) . . ?
C1 C2 C3 116.5(3) . . ?
C8 C9 Fe1 71.1(2) . . ?
C8 C9 C5 107.7(4) . . ?
C8 C9 C14 126.3(5) . . ?
C5 C9 Fe1 70.2(2) . . ?
C5 C9 C14 125.8(5) . . ?
C14 C9 Fe1 128.0(3) . . ?
C40 C35 C36 120.5(5) . . ?
C15 C16 P1 109.6(3) . . ?
C35 C36 P2 121.5(4) . . ?
C35 C36 C37 119.0(4) . . ?
C37 C36 P2 119.4(3) . . ?
C31 C30 C29 120.2(4) . . ?
C2 C1 S1 115.3(3) . . ?
C21 C22 P1 119.3(3) . . ?
C17 C22 P1 121.4(3) . . ?
C17 C22 C21 119.1(4) . . ?
C9 C8 Fe1 70.0(3) . . ?
C9 C8 C7 108.8(4) . . ?
C9 C8 C13 126.4(5) . . ?
C7 C8 Fe1 70.3(2) . . ?
C7 C8 C13 124.7(4) . . ?
C13 C8 Fe1 128.0(3) . . ?
C20 C21 C22 120.7(5) . . ?
C18 C17 C22 119.9(5) . . ?
C32 C33 C34 120.6(5) . . ?
C2 C3 S2 115.9(3) . . ?
C33 C34 C29 120.4(5) . . ?
C19 C20 C21 119.8(5) . . ?
C5 C6 Fe1 70.1(3) . . ?
C5 C6 C7 108.4(4) . . ?
C5 C6 C11 126.4(4) . . ?
C7 C6 Fe1 70.3(2) . . ?
C7 C6 C11 125.1(4) . . ?
C11 C6 Fe1 128.3(3) . . ?
C16 C15 P2 107.5(3) . . ?
C27 C28 C23 121.1(5) . . ?
C38 C37 C36 120.1(5) . . ?
C30 C31 C32 119.9(5) . . ?
C25 C24 C23 120.9(5) . . ?
C33 C32 C31 120.1(5) . . ?
C9 C5 Fe1 69.8(2) . . ?
C9 C5 C10 125.1(5) . . ?
C6 C5 Fe1 70.9(2) . . ?
C6 C5 C9 108.1(4) . . ?
C6 C5 C10 126.5(5) . . ?
C10 C5 Fe1 129.3(3) . . ?
C26 C27 C28 120.4(5) . . ?
C8 C7 Fe1 70.1(2) . . ?
C8 C7 C6 106.9(4) . . ?
C8 C7 C12 125.5(4) . . ?
C6 C7 Fe1 70.1(2) . . ?
C6 C7 C12 126.7(4) . . ?
C12 C7 Fe1 133.0(3) . . ?
C39 C40 C35 120.2(5) . . ?
C39 C38 C37 119.8(5) . . ?
C27 C26 C25 119.4(5) . . ?
C20 C19 C18 120.4(5) . . ?
C40 C39 C38 120.3(5) . . ?
C19 C18 C17 120.1(5) . . ?
C24 C25 C26 120.2(5) . . ?
F1 B1 F2 108.9(5) . . ?
F1 B1 F4 107.9(5) . . ?
F4 B1 F2 109.4(4) . . ?
F3 B1 F1 108.9(4) . . ?
F3 B1 F2 109.6(5) . . ?
F3 B1 F4 112.1(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
