# Electronic Supplementary Material (ESI) for ChemComm.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1493100'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_audit_creation_date             2016-04-05
_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         'C63 H57 Fe N Ni O2 P4 S2, 2(B F4), C H2 Cl2'
_chemical_formula_sum            'C64 H59 B2 Cl2 F8 Fe N Ni O2 P4 S2'
_chemical_formula_weight         1421.20
_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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.249(2)
_cell_length_b                   23.638(5)
_cell_length_c                   22.255(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.06(3)
_cell_angle_gamma                90
_cell_volume                     6364(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18154
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9024
_cell_measurement_theta_min      1.7231
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52118
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.723
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku saturn70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9662
_reflns_number_total             11233
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         11233
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.064
_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)+(0.0464P)²+3.6519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4(0.042) H5(0.061) H6(0.077) H7(0.07) H8(0.048) H10(0.029)
 H11(0.038) H12(0.041) H13(0.043) H14(0.038) H15(0.026) H16(0.025) H18(0.038)
 H19(0.039) H20(0.037) H21(0.036) H22(0.03) H24(0.047) H25(0.059) H26(0.045)
 H27(0.037) H28(0.03) H29A(0.031) H29B(0.031) H30A(0.034) H30B(0.034)
 H31A(0.029) H31B(0.029) H33(0.031) H34(0.04) H35(0.043) H36(0.044) H37(0.035)
 H39(0.027) H40(0.038) H41(0.042) H42(0.038) H43(0.028) H44A(0.022) H44B(0.022)
 H45A(0.021) H45B(0.021) H47(0.029) H48(0.036) H49(0.035) H50(0.033) H51(0.03)
 H53(0.029) H54(0.04) H55(0.042) H56(0.038) H57(0.029) H59(0.036) H60(0.05)
 H61(0.05) H62(0.041) H63(0.031) H64A(0.051) H64B(0.051) H39A(0.027)
 H40A(0.038) H41A(0.042) H42A(0.038) H43A(0.028)
 Fixed X: H4(0.3732) H5(0.285) H6(0.1179) H7(0.0341) H8(0.1221) H10(0.2388)
 H11(0.1023) H12(0.0154) H13(0.0609) H14(0.1922) H15(0.3868) H16(0.5744)
 H18(0.6955) H19(0.8068) H20(0.8545) H21(0.7874) H22(0.671) H24(0.7595)
 H25(0.8815) H26(0.8784) H27(0.7552) H28(0.6321) H29A(0.5855) H29B(0.5343)
 H30A(0.4093) H30B(0.4119) H31A(0.3133) H31B(0.2468) H33(0.2881) H34(0.1802)
 H35(0.0357) H36(-0.001) H37(0.1056) H39(0.0913) H40(-0.0099) H41(0.0402)
 H42(0.1913) H43(0.2924) H44A(0.3372) H44B(0.2651) H45A(0.587) H45B(0.5123)
 H47(0.2627) H48(0.2703) H49(0.4388) H50(0.6017) H51(0.5967) H53(0.482)
 H54(0.5441) H55(0.7194) H56(0.8287) H57(0.7666) H59(0.7892) H60(0.92)
 H61(0.8829) H62(0.7154) H63(0.5846) H64A(0.0677) H64B(-0.0075) H39A(0.0893)
 H40A(-0.0266) H41A(-0.0029) H42A(0.1369) H43A(0.2528)
 Fixed Y: H4(0.4728) H5(0.4067) H6(0.4286) H7(0.516) H8(0.5836) H10(0.5735)
 H11(0.62) H12(0.6999) H13(0.7334) H14(0.6862) H15(0.526) H16(0.5382)
 H18(0.7113) H19(0.7746) H20(0.756) H21(0.6753) H22(0.6128) H24(0.6302)
 H25(0.5765) H26(0.4782) H27(0.4331) H28(0.4863) H29A(0.7964) H29B(0.7756)
 H30A(0.8349) H30B(0.7962) H31A(0.7648) H31B(0.7812) H33(0.5826) H34(0.5025)
 H35(0.5083) H36(0.5926) H37(0.6726) H39(0.7021) H40(0.772) H41(0.8672)
 H42(0.8925) H43(0.8226) H44A(0.7658) H44B(0.716) H45A(0.7194) H45B(0.7666)
 H47(0.656) H48(0.5968) H49(0.5645) H50(0.5907) H51(0.6498) H53(0.5836)
 H54(0.4941) H55(0.4838) H56(0.5634) H57(0.6531) H59(0.682) H60(0.7467)
 H61(0.843) H62(0.8765) H63(0.8132) H64A(0.4045) H64B(0.4585) H39A(0.6815)
 H40A(0.7428) H41A(0.8408) H42A(0.8774) H43A(0.816)
 Fixed Z: H4(0.6756) H5(0.7291) H6(0.7598) H7(0.7351) H8(0.6822) H10(0.5128)
 H11(0.445) H12(0.4754) H13(0.5744) H14(0.6436) H15(0.5644) H16(0.5838)
 H18(0.7022) H19(0.6596) H20(0.5639) H21(0.5111) H22(0.5519) H24(0.7653)
 H25(0.8335) H26(0.8286) H27(0.7534) H28(0.6844) H29A(0.777) H29B(0.7102)
 H30A(0.7477) H30B(0.8067) H31A(0.6863) H31B(0.7401) H33(0.8501) H34(0.8607)
 H35(0.918) H36(0.9638) H37(0.9535) H39(0.8095) H40(0.7504) H41(0.7644)
 H42(0.8374) H43(0.8964) H44A(0.9736) H44B(0.9965) H45A(1.0247) H45B(0.986)
 H47(1.0541) H48(1.138) H49(1.1898) H50(1.155) H51(1.071) H53(0.9038)
 H54(0.9379) H55(0.9961) H56(1.0237) H57(0.9907) H59(0.8911) H60(0.8661)
 H61(0.8633) H62(0.8854) H63(0.9111) H64A(0.4316) H64B(0.44) H39A(0.8057)
 H40A(0.7423) H41A(0.7526) H42A(0.8261) H43A(0.8895)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.42823(2) 0.69240(2) 0.84150(2) 0.01393(8) Uani 1 1 d . . . . .
Fe1 Fe 0.44511(3) 0.64317(2) 0.70584(2) 0.01348(9) Uani 1 1 d . . . . .
S1 S 0.55203(5) 0.69827(3) 0.77791(3) 0.01654(14) Uani 1 1 d . . . . .
S2 S 0.31159(5) 0.68741(3) 0.75304(3) 0.01689(14) Uani 1 1 d . . . . .
P1 P 0.33234(5) 0.58935(3) 0.64013(3) 0.01720(14) Uani 1 1 d . . . . .
P2 P 0.58673(5) 0.60586(3) 0.66676(3) 0.01672(14) Uani 1 1 d . . . . .
P3 P 0.29056(5) 0.69845(3) 0.89444(3) 0.01723(14) Uani 1 1 d D . . . .
P4 P 0.56236(5) 0.69579(3) 0.91975(3) 0.01545(14) Uani 1 1 d . . . . .
O1 O 0.43324(15) 0.72253(8) 0.60343(8) 0.0270(4) Uani 1 1 d . . . . .
O2 O 0.46282(15) 0.54674(8) 0.79126(8) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.42666(16) 0.69742(8) 1.00370(9) 0.0165(4) Uani 1 1 d . . . . .
C1 C 0.4373(2) 0.69373(10) 0.64451(11) 0.0179(5) Uani 1 1 d . . . . .
C2 C 0.45571(19) 0.58486(10) 0.75990(11) 0.0163(5) Uani 1 1 d . . . . .
C3 C 0.2568(2) 0.53497(12) 0.67410(12) 0.0253(6) Uani 1 1 d . . . . .
C4 C 0.3046(3) 0.48195(12) 0.68794(13) 0.0353(7) Uani 1 1 d . . . . .
H4 H 0.3732 0.4728 0.6756 0.042 Uiso 1 1 calc R . . . .
C5 C 0.2522(4) 0.44270(15) 0.71965(15) 0.0509(10) Uani 1 1 d . . . . .
H5 H 0.2850 0.4067 0.7291 0.061 Uiso 1 1 calc R . . . .
C6 C 0.1530(4) 0.45557(18) 0.73752(16) 0.0642(13) Uani 1 1 d . . . . .
H6 H 0.1179 0.4286 0.7598 0.077 Uiso 1 1 calc R . . . .
C7 C 0.1036(3) 0.5077(2) 0.72331(16) 0.0583(11) Uani 1 1 d . . . . .
H7 H 0.0341 0.5160 0.7351 0.070 Uiso 1 1 calc R . . . .
C8 C 0.1555(2) 0.54777(15) 0.69171(14) 0.0401(8) Uani 1 1 d . . . . .
H8 H 0.1221 0.5836 0.6822 0.048 Uiso 1 1 calc R . . . .
C9 C 0.2287(2) 0.62521(11) 0.58544(12) 0.0210(6) Uani 1 1 d . . . . .
C10 C 0.2022(2) 0.60566(12) 0.52583(12) 0.0243(6) Uani 1 1 d . . . . .
H10 H 0.2388 0.5735 0.5128 0.029 Uiso 1 1 calc R . . . .
C11 C 0.1216(2) 0.63370(13) 0.48543(13) 0.0320(7) Uani 1 1 d . . . . .
H11 H 0.1023 0.6200 0.4450 0.038 Uiso 1 1 calc R . . . .
C12 C 0.0697(2) 0.68093(13) 0.50345(14) 0.0344(7) Uani 1 1 d . . . . .
H12 H 0.0154 0.6999 0.4754 0.041 Uiso 1 1 calc R . . . .
C13 C 0.0964(2) 0.70063(13) 0.56200(15) 0.0358(7) Uani 1 1 d . . . . .
H13 H 0.0609 0.7334 0.5744 0.043 Uiso 1 1 calc R . . . .
C14 C 0.1749(2) 0.67272(13) 0.60299(13) 0.0314(7) Uani 1 1 d . . . . .
H14 H 0.1922 0.6862 0.6436 0.038 Uiso 1 1 calc R . . . .
C15 C 0.4189(2) 0.55100(11) 0.59563(12) 0.0218(6) Uani 1 1 d . . . . .
H15 H 0.3868 0.5260 0.5644 0.026 Uiso 1 1 calc R . . . .
C16 C 0.5279(2) 0.55807(11) 0.60694(11) 0.0207(6) Uani 1 1 d . . . . .
H16 H 0.5744 0.5382 0.5838 0.025 Uiso 1 1 calc R . . . .
C17 C 0.6735(2) 0.65497(11) 0.63206(12) 0.0204(5) Uani 1 1 d . . . . .
C18 C 0.7139(2) 0.70379(12) 0.66311(14) 0.0316(7) Uani 1 1 d . . . . .
H18 H 0.6955 0.7113 0.7022 0.038 Uiso 1 1 calc R . . . .
C19 C 0.7803(2) 0.74146(13) 0.63799(14) 0.0329(7) Uani 1 1 d . . . . .
H19 H 0.8068 0.7746 0.6596 0.039 Uiso 1 1 calc R . . . .
C20 C 0.8080(2) 0.73056(13) 0.58122(13) 0.0311(7) Uani 1 1 d . . . . .
H20 H 0.8545 0.7560 0.5639 0.037 Uiso 1 1 calc R . . . .
C21 C 0.7680(2) 0.68277(12) 0.55003(13) 0.0300(7) Uani 1 1 d . . . . .
H21 H 0.7874 0.6753 0.5111 0.036 Uiso 1 1 calc R . . . .
C22 C 0.6997(2) 0.64514(12) 0.57448(12) 0.0248(6) Uani 1 1 d . . . . .
H22 H 0.6710 0.6128 0.5519 0.030 Uiso 1 1 calc R . . . .
C23 C 0.6839(2) 0.56335(11) 0.71822(12) 0.0205(6) Uani 1 1 d . . . . .
C24 C 0.7582(2) 0.59006(13) 0.76269(14) 0.0388(8) Uani 1 1 d . . . . .
H24 H 0.7595 0.6302 0.7653 0.047 Uiso 1 1 calc R . . . .
C25 C 0.8304(3) 0.55803(15) 0.80324(16) 0.0491(9) Uani 1 1 d . . . . .
H25 H 0.8815 0.5765 0.8335 0.059 Uiso 1 1 calc R . . . .
C26 C 0.8291(2) 0.49981(14) 0.80027(14) 0.0379(8) Uani 1 1 d . . . . .
H26 H 0.8784 0.4782 0.8286 0.045 Uiso 1 1 calc R . . . .
C27 C 0.7559(2) 0.47325(13) 0.75597(13) 0.0312(7) Uani 1 1 d . . . . .
H27 H 0.7552 0.4331 0.7534 0.037 Uiso 1 1 calc R . . . .
C28 C 0.6828(2) 0.50488(11) 0.71482(12) 0.0250(6) Uani 1 1 d . . . . .
H28 H 0.6321 0.4863 0.6844 0.030 Uiso 1 1 calc R . . . .
C29 C 0.5273(2) 0.77245(11) 0.75377(12) 0.0260(6) Uani 1 1 d . . . . .
H29A H 0.5855 0.7964 0.7770 0.031 Uiso 1 1 calc R . . . .
H29B H 0.5343 0.7756 0.7102 0.031 Uiso 1 1 calc R . . . .
C30 C 0.4151(2) 0.79537(11) 0.76256(13) 0.0286(6) Uani 1 1 d . . . . .
H30A H 0.4093 0.8349 0.7477 0.034 Uiso 1 1 calc R . . . .
H30B H 0.4119 0.7962 0.8067 0.034 Uiso 1 1 calc R . . . .
C31 C 0.3146(2) 0.76261(11) 0.73087(12) 0.0240(6) Uani 1 1 d . . . . .
H31A H 0.3133 0.7648 0.6863 0.029 Uiso 1 1 calc R . . . .
H31B H 0.2468 0.7812 0.7401 0.029 Uiso 1 1 calc R . . . .
C32 C 0.2086(2) 0.63550(11) 0.90099(11) 0.0207(6) Uani 1 1 d . . . . .
C33 C 0.2295(2) 0.58479(11) 0.87338(12) 0.0256(6) Uani 1 1 d . . . . .
H33 H 0.2881 0.5826 0.8501 0.031 Uiso 1 1 calc R . . . .
C34 C 0.1655(2) 0.53717(13) 0.87958(13) 0.0333(7) Uani 1 1 d . . . . .
H34 H 0.1802 0.5025 0.8607 0.040 Uiso 1 1 calc R . . . .
C35 C 0.0796(2) 0.54067(14) 0.91359(13) 0.0357(7) Uani 1 1 d . . . . .
H35 H 0.0357 0.5083 0.9180 0.043 Uiso 1 1 calc R . . . .
C36 C 0.0579(2) 0.59060(14) 0.94072(14) 0.0364(7) Uani 1 1 d . . . . .
H36 H -0.0010 0.5926 0.9638 0.044 Uiso 1 1 calc R . . . .
C37 C 0.1213(2) 0.63807(13) 0.93471(12) 0.0291(7) Uani 1 1 d . . . . .
H37 H 0.1056 0.6726 0.9535 0.035 Uiso 1 1 calc R . . . .
C38 C 0.2013(4) 0.75580(19) 0.8585(3) 0.0177(11) Uani 0.544(5) 1 d D U P A 1
C39 C 0.1116(4) 0.74076(17) 0.8151(3) 0.0229(11) Uani 0.544(5) 1 d G U P A 1
H39 H 0.0913 0.7021 0.8095 0.027 Uiso 0.544(5) 1 calc R . P A 1
C40 C 0.0515(4) 0.7823(2) 0.7801(2) 0.0314(13) Uani 0.544(5) 1 d G U P A 1
H40 H -0.0099 0.7720 0.7504 0.038 Uiso 0.544(5) 1 calc R . P A 1
C41 C 0.0812(4) 0.8388(2) 0.7884(2) 0.0353(14) Uani 0.544(5) 1 d G U P A 1
H41 H 0.0402 0.8672 0.7644 0.042 Uiso 0.544(5) 1 calc R . P A 1
C42 C 0.1710(4) 0.85386(16) 0.8317(2) 0.0313(13) Uani 0.544(5) 1 d G U P A 1
H42 H 0.1913 0.8925 0.8374 0.038 Uiso 0.544(5) 1 calc R . P A 1
C43 C 0.2311(4) 0.8123(2) 0.8668(2) 0.0237(12) Uani 0.544(5) 1 d G U P A 1
H43 H 0.2924 0.8226 0.8964 0.028 Uiso 0.544(5) 1 calc R . P A 1
C44 C 0.3265(2) 0.72432(10) 0.97376(11) 0.0181(5) Uani 1 1 d . . . . .
H44A H 0.3372 0.7658 0.9736 0.022 Uiso 1 1 calc R . . . .
H44B H 0.2651 0.7160 0.9965 0.022 Uiso 1 1 calc R . . . .
C45 C 0.5256(2) 0.72538(10) 0.99072(11) 0.0175(5) Uani 1 1 d . . . . .
H45A H 0.5870 0.7194 1.0247 0.021 Uiso 1 1 calc R . . . .
H45B H 0.5123 0.7666 0.9860 0.021 Uiso 1 1 calc R . . . .
C46 C 0.4291(2) 0.66049(10) 1.05384(11) 0.0175(5) Uani 1 1 d . . . . .
C47 C 0.3323(2) 0.64331(11) 1.07449(12) 0.0244(6) Uani 1 1 d . . . . .
H47 H 0.2627 0.6560 1.0541 0.029 Uiso 1 1 calc R . . . .
C48 C 0.3370(2) 0.60789(11) 1.12455(13) 0.0298(7) Uani 1 1 d . . . . .
H48 H 0.2703 0.5968 1.1380 0.036 Uiso 1 1 calc R . . . .
C49 C 0.4365(2) 0.58835(11) 1.15528(12) 0.0289(7) Uani 1 1 d . . . . .
H49 H 0.4388 0.5645 1.1898 0.035 Uiso 1 1 calc R . . . .
C50 C 0.5326(2) 0.60422(12) 1.13463(12) 0.0279(6) Uani 1 1 d . . . . .
H50 H 0.6017 0.5907 1.1550 0.033 Uiso 1 1 calc R . . . .
C51 C 0.5296(2) 0.63960(11) 1.08456(12) 0.0247(6) Uani 1 1 d . . . . .
H51 H 0.5967 0.6498 1.0710 0.030 Uiso 1 1 calc R . . . .
C52 C 0.6185(2) 0.62705(11) 0.94263(11) 0.0191(5) Uani 1 1 d . . . . .
C53 C 0.5528(2) 0.57955(11) 0.92788(12) 0.0239(6) Uani 1 1 d . . . . .
H53 H 0.4820 0.5836 0.9038 0.029 Uiso 1 1 calc R . . . .
C54 C 0.5896(3) 0.52629(12) 0.94804(13) 0.0337(7) Uani 1 1 d . . . . .
H54 H 0.5441 0.4941 0.9379 0.040 Uiso 1 1 calc R . . . .
C55 C 0.6932(3) 0.52032(12) 0.98304(14) 0.0354(7) Uani 1 1 d . . . . .
H55 H 0.7194 0.4838 0.9961 0.042 Uiso 1 1 calc R . . . .
C56 C 0.7585(2) 0.56758(12) 0.99906(13) 0.0320(7) Uani 1 1 d . . . . .
H56 H 0.8287 0.5634 1.0237 0.038 Uiso 1 1 calc R . . . .
C57 C 0.7218(2) 0.62084(11) 0.97933(12) 0.0240(6) Uani 1 1 d . . . . .
H57 H 0.7666 0.6531 0.9907 0.029 Uiso 1 1 calc R . . . .
C58 C 0.6736(2) 0.74135(11) 0.90425(11) 0.0192(5) Uani 1 1 d . . . . .
C59 C 0.7739(2) 0.72137(14) 0.89034(12) 0.0302(7) Uani 1 1 d . . . . .
H59 H 0.7892 0.6820 0.8911 0.036 Uiso 1 1 calc R . . . .
C60 C 0.8513(2) 0.75999(16) 0.87531(14) 0.0417(8) Uani 1 1 d . . . . .
H60 H 0.9200 0.7467 0.8661 0.050 Uiso 1 1 calc R . . . .
C61 C 0.8294(3) 0.81716(16) 0.87363(14) 0.0421(8) Uani 1 1 d . . . . .
H61 H 0.8829 0.8430 0.8633 0.050 Uiso 1 1 calc R . . . .
C62 C 0.7305(2) 0.83710(13) 0.88677(13) 0.0340(7) Uani 1 1 d . . . . .
H62 H 0.7154 0.8765 0.8854 0.041 Uiso 1 1 calc R . . . .
C63 C 0.6530(2) 0.79933(12) 0.90202(12) 0.0262(6) Uani 1 1 d . . . . .
H63 H 0.5846 0.8132 0.9111 0.031 Uiso 1 1 calc R . . . .
F1 F 0.08353(18) 0.36442(10) 0.86173(11) 0.0699(7) Uani 1 1 d . . . . .
F2 F -0.04160(19) 0.41346(8) 0.90536(10) 0.0629(6) Uani 1 1 d . . . . .
F3 F 0.03273(15) 0.33431(7) 0.94975(8) 0.0433(4) Uani 1 1 d . . . . .
F4 F -0.08744(18) 0.32915(10) 0.86173(9) 0.0630(6) Uani 1 1 d . . . . .
B1 B -0.0029(3) 0.36050(14) 0.89403(17) 0.0331(8) Uani 1 1 d . . . . .
F5 F 0.55595(17) 0.57021(9) 0.46009(9) 0.0565(5) Uani 1 1 d . . . . .
F6 F 0.37202(17) 0.55546(8) 0.43805(10) 0.0598(6) Uani 1 1 d . . . . .
F7 F 0.46509(18) 0.59873(8) 0.37052(9) 0.0554(5) Uani 1 1 d . . . . .
F8 F 0.43906(16) 0.64444(7) 0.45763(11) 0.0597(6) Uani 1 1 d . . . . .
B2 B 0.4562(3) 0.59188(15) 0.43131(18) 0.0356(8) Uani 1 1 d . . . . .
Cl1 Cl 0.13242(7) 0.45020(4) 0.52084(4) 0.0523(2) Uani 1 1 d . . . . .
Cl2 Cl 0.14152(7) 0.48423(4) 0.39629(5) 0.0572(3) Uani 1 1 d . . . . .
C64 C 0.0696(3) 0.44473(14) 0.44413(15) 0.0423(8) Uani 1 1 d . . . . .
H64A H 0.0677 0.4045 0.4316 0.051 Uiso 1 1 calc R . . . .
H64B H -0.0075 0.4585 0.4400 0.051 Uiso 1 1 calc R . . . .
C38A C 0.1820(5) 0.7430(2) 0.8535(4) 0.0177(11) Uani 0.456(5) 1 d D . P A 2
C39A C 0.0990(6) 0.7212(2) 0.8098(4) 0.0229(11) Uani 0.456(5) 1 d G . P A 2
H39A H 0.0893 0.6815 0.8057 0.027 Uiso 0.456(5) 1 calc R . P A 2
C40A C 0.0301(5) 0.7577(3) 0.7722(3) 0.0314(13) Uani 0.456(5) 1 d G . P A 2
H40A H -0.0266 0.7428 0.7423 0.038 Uiso 0.456(5) 1 calc R . P A 2
C41A C 0.0442(5) 0.8159(2) 0.7783(3) 0.0353(14) Uani 0.456(5) 1 d G . P A 2
H41A H -0.0029 0.8408 0.7526 0.042 Uiso 0.456(5) 1 calc R . P A 2
C42A C 0.1272(5) 0.8376(2) 0.8220(3) 0.0313(13) Uani 0.456(5) 1 d G . P A 2
H42A H 0.1369 0.8774 0.8261 0.038 Uiso 0.456(5) 1 calc R . P A 2
C43A C 0.1961(5) 0.8012(3) 0.8596(3) 0.0237(12) Uani 0.456(5) 1 d G . P A 2
H43A H 0.2528 0.8160 0.8895 0.028 Uiso 0.456(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.2356(9) . ?
Ni1 S2 2.2462(10) . ?
Ni1 P3 2.2086(9) . ?
Ni1 P4 2.1993(10) . ?
Fe1 S1 2.3069(9) . ?
Fe1 S2 2.3265(8) . ?
Fe1 P1 2.2426(9) . ?
Fe1 P2 2.2403(8) . ?
Fe1 C1 1.805(3) . ?
Fe1 C2 1.821(3) . ?
S1 C29 1.845(3) . ?
S2 C31 1.847(3) . ?
P1 C3 1.817(3) . ?
P1 C9 1.823(3) . ?
P1 C15 1.805(3) . ?
P2 C16 1.807(3) . ?
P2 C17 1.825(3) . ?
P2 C23 1.819(3) . ?
P3 C32 1.814(3) . ?
P3 C38 1.843(3) . ?
P3 C44 1.855(3) . ?
P3 C38A 1.824(4) . ?
P4 C45 1.847(2) . ?
P4 C52 1.806(3) . ?
P4 C58 1.812(2) . ?
O1 C1 1.135(3) . ?
O2 C2 1.135(3) . ?
N1 C44 1.448(3) . ?
N1 C45 1.449(3) . ?
N1 C46 1.413(3) . ?
C3 C4 1.397(4) . ?
C3 C8 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(4) . ?
C9 C14 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.330(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(4) . ?
C17 C22 1.389(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(4) . ?
C23 C28 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.518(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.529(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.389(4) . ?
C32 C37 1.401(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.398(4) . ?
C46 C51 1.400(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(4) . ?
C52 C57 1.401(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.395(4) . ?
C58 C63 1.393(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.395(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.373(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(4) . ?
C63 H63 0.9500 . ?
F1 B1 1.373(4) . ?
F2 B1 1.376(4) . ?
F3 B1 1.393(4) . ?
F4 B1 1.380(4) . ?
F5 B2 1.386(4) . ?
F6 B2 1.369(4) . ?
F7 B2 1.384(4) . ?
F8 B2 1.403(4) . ?
Cl1 C64 1.763(3) . ?
Cl2 C64 1.754(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C42A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S2 81.35(3) . . ?
P3 Ni1 S1 169.97(3) . . ?
P3 Ni1 S2 92.13(3) . . ?
P4 Ni1 S1 90.14(3) . . ?
P4 Ni1 S2 171.36(3) . . ?
P4 Ni1 P3 96.50(3) . . ?
S1 Fe1 S2 78.17(3) . . ?
P1 Fe1 S1 176.01(3) . . ?
P1 Fe1 S2 98.32(3) . . ?
P2 Fe1 S1 95.89(3) . . ?
P2 Fe1 S2 174.06(3) . . ?
P2 Fe1 P1 87.62(3) . . ?
C1 Fe1 S1 96.24(8) . . ?
C1 Fe1 S2 94.97(8) . . ?
C1 Fe1 P1 85.91(8) . . ?
C1 Fe1 P2 85.36(8) . . ?
C1 Fe1 C2 172.09(11) . . ?
C2 Fe1 S1 89.68(8) . . ?
C2 Fe1 S2 91.37(8) . . ?
C2 Fe1 P1 88.50(8) . . ?
C2 Fe1 P2 88.83(8) . . ?
Ni1 S1 Fe1 92.16(3) . . ?
C29 S1 Ni1 98.43(9) . . ?
C29 S1 Fe1 106.55(9) . . ?
Ni1 S2 Fe1 91.37(3) . . ?
C31 S2 Ni1 98.44(9) . . ?
C31 S2 Fe1 105.48(8) . . ?
C3 P1 Fe1 115.59(9) . . ?
C3 P1 C9 105.06(12) . . ?
C9 P1 Fe1 117.66(9) . . ?
C15 P1 Fe1 106.74(9) . . ?
C15 P1 C3 104.76(13) . . ?
C15 P1 C9 105.94(12) . . ?
C16 P2 Fe1 106.79(9) . . ?
C16 P2 C17 106.08(12) . . ?
C16 P2 C23 105.31(12) . . ?
C17 P2 Fe1 116.88(9) . . ?
C23 P2 Fe1 116.30(8) . . ?
C23 P2 C17 104.51(12) . . ?
C32 P3 Ni1 117.95(9) . . ?
C32 P3 C38 109.90(19) . . ?
C32 P3 C44 104.21(12) . . ?
C32 P3 C38A 98.3(2) . . ?
C38 P3 Ni1 105.4(2) . . ?
C38 P3 C44 101.9(2) . . ?
C44 P3 Ni1 116.25(8) . . ?
C38A P3 Ni1 109.2(3) . . ?
C38A P3 C44 109.3(3) . . ?
C45 P4 Ni1 116.01(8) . . ?
C52 P4 Ni1 113.23(9) . . ?
C52 P4 C45 103.48(11) . . ?
C52 P4 C58 108.88(12) . . ?
C58 P4 Ni1 111.18(8) . . ?
C58 P4 C45 103.28(11) . . ?
C44 N1 C45 112.49(19) . . ?
C46 N1 C44 123.1(2) . . ?
C46 N1 C45 121.6(2) . . ?
O1 C1 Fe1 175.4(2) . . ?
O2 C2 Fe1 176.6(2) . . ?
C4 C3 P1 120.2(2) . . ?
C8 C3 P1 119.9(2) . . ?
C8 C3 C4 119.6(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 119.5(3) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 P1 120.9(2) . . ?
C14 C9 P1 120.0(2) . . ?
C14 C9 C10 119.1(2) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
P1 C15 H15 120.3 . . ?
C16 C15 P1 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
P2 C16 H16 120.3 . . ?
C15 C16 P2 119.34(19) . . ?
C15 C16 H16 120.3 . . ?
C18 C17 P2 120.1(2) . . ?
C22 C17 P2 121.2(2) . . ?
C22 C17 C18 118.7(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.1(3) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 119.7(3) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 P2 119.2(2) . . ?
C28 C23 P2 121.1(2) . . ?
C28 C23 C24 119.6(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.0(3) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
S1 C29 H29A 108.7 . . ?
S1 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 S1 114.35(18) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
C29 C30 C31 116.0(2) . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
S2 C31 H31A 108.7 . . ?
S2 C31 H31B 108.7 . . ?
C30 C31 S2 114.38(18) . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 P3 121.95(19) . . ?
C33 C32 C37 118.9(3) . . ?
C37 C32 P3 119.1(2) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.5(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.3(3) . . ?
C36 C37 H37 119.9 . . ?
C39 C38 P3 117.6(3) . . ?
C39 C38 C43 120.0 . . ?
C43 C38 P3 121.6(3) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
P3 C44 H44A 109.6 . . ?
P3 C44 H44B 109.6 . . ?
N1 C44 P3 110.50(16) . . ?
N1 C44 H44A 109.6 . . ?
N1 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
P4 C45 H45A 109.9 . . ?
P4 C45 H45B 109.9 . . ?
N1 C45 P4 108.79(16) . . ?
N1 C45 H45A 109.9 . . ?
N1 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C47 C46 N1 121.7(2) . . ?
C47 C46 C51 117.6(2) . . ?
C51 C46 N1 120.7(2) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.4(3) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.5(3) . . ?
C50 C49 H49 120.8 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 120.9(3) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 H51 119.5 . . ?
C50 C51 C46 120.9(3) . . ?
C50 C51 H51 119.5 . . ?
C53 C52 P4 118.60(19) . . ?
C53 C52 C57 119.3(2) . . ?
C57 C52 P4 121.8(2) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.7(3) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.1(3) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 H57 120.1 . . ?
C56 C57 C52 119.9(3) . . ?
C56 C57 H57 120.1 . . ?
C59 C58 P4 123.8(2) . . ?
C63 C58 P4 116.99(19) . . ?
C63 C58 C59 119.1(2) . . ?
C58 C59 H59 120.4 . . ?
C58 C59 C60 119.2(3) . . ?
C60 C59 H59 120.4 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(3) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(3) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.5(3) . . ?
C63 C62 H62 120.2 . . ?
C58 C63 H63 119.5 . . ?
C62 C63 C58 121.1(3) . . ?
C62 C63 H63 119.5 . . ?
F1 B1 F2 110.5(3) . . ?
F1 B1 F3 109.7(3) . . ?
F1 B1 F4 109.9(3) . . ?
F2 B1 F3 108.0(3) . . ?
F2 B1 F4 109.4(3) . . ?
F4 B1 F3 109.2(3) . . ?
F5 B2 F8 108.2(3) . . ?
F6 B2 F5 110.0(3) . . ?
F6 B2 F7 110.9(3) . . ?
F6 B2 F8 110.3(3) . . ?
F7 B2 F5 107.2(3) . . ?
F7 B2 F8 110.2(3) . . ?
Cl1 C64 H64A 109.4 . . ?
Cl1 C64 H64B 109.4 . . ?
Cl2 C64 Cl1 111.38(17) . . ?
Cl2 C64 H64A 109.4 . . ?
Cl2 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C39A C38A P3 122.1(4) . . ?
C39A C38A C43A 120.0 . . ?
C43A C38A P3 116.9(3) . . ?
C38A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C38A C43A H43A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C42A C43A H43A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C29 C30 -21.6(2) . . . . ?
Ni1 S2 C31 C30 20.11(19) . . . . ?
Ni1 P3 C32 C33 -0.7(2) . . . . ?
Ni1 P3 C32 C37 179.52(18) . . . . ?
Ni1 P3 C38 C39 95.2(3) . . . . ?
Ni1 P3 C38 C43 -75.0(4) . . . . ?
Ni1 P3 C44 N1 -44.36(19) . . . . ?
Ni1 P3 C38A C39A 87.4(4) . . . . ?
Ni1 P3 C38A C43A -81.3(4) . . . . ?
Ni1 P4 C45 N1 50.27(18) . . . . ?
Ni1 P4 C52 C53 -23.8(2) . . . . ?
Ni1 P4 C52 C57 162.10(18) . . . . ?
Ni1 P4 C58 C59 -103.8(2) . . . . ?
Ni1 P4 C58 C63 71.4(2) . . . . ?
Fe1 S1 C29 C30 73.2(2) . . . . ?
Fe1 S2 C31 C30 -73.69(19) . . . . ?
Fe1 P1 C3 C4 -86.6(2) . . . . ?
Fe1 P1 C3 C8 87.3(2) . . . . ?
Fe1 P1 C9 C10 141.80(19) . . . . ?
Fe1 P1 C9 C14 -38.2(2) . . . . ?
Fe1 P1 C15 C16 1.0(2) . . . . ?
Fe1 P2 C16 C15 -1.2(2) . . . . ?
Fe1 P2 C17 C18 48.8(2) . . . . ?
Fe1 P2 C17 C22 -130.50(19) . . . . ?
Fe1 P2 C23 C24 -74.3(2) . . . . ?
Fe1 P2 C23 C28 103.8(2) . . . . ?
S1 C29 C30 C31 -57.1(3) . . . . ?
P1 C3 C4 C5 173.1(2) . . . . ?
P1 C3 C8 C7 -173.4(2) . . . . ?
P1 C9 C10 C11 179.2(2) . . . . ?
P1 C9 C14 C13 179.7(2) . . . . ?
P1 C15 C16 P2 0.1(3) . . . . ?
P2 C17 C18 C19 179.6(2) . . . . ?
P2 C17 C22 C21 -178.6(2) . . . . ?
P2 C23 C24 C25 178.1(3) . . . . ?
P2 C23 C28 C27 -178.1(2) . . . . ?
P3 C32 C33 C34 179.6(2) . . . . ?
P3 C32 C37 C36 -179.6(2) . . . . ?
P3 C38 C39 C40 -170.3(5) . . . . ?
P3 C38 C43 C42 169.9(5) . . . . ?
P3 C38A C39A C40A -168.4(7) . . . . ?
P3 C38A C43A C42A 169.0(6) . . . . ?
P4 C52 C53 C54 -175.6(2) . . . . ?
P4 C52 C57 C56 175.8(2) . . . . ?
P4 C58 C59 C60 175.9(2) . . . . ?
P4 C58 C63 C62 -176.0(2) . . . . ?
N1 C46 C47 C48 -178.7(2) . . . . ?
N1 C46 C51 C50 178.7(2) . . . . ?
C3 P1 C9 C10 -88.0(2) . . . . ?
C3 P1 C9 C14 92.1(2) . . . . ?
C3 P1 C15 C16 -122.1(2) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C3 C8 C7 0.5(4) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C6 C7 C8 C3 0.5(5) . . . . ?
C8 C3 C4 C5 -0.8(4) . . . . ?
C9 P1 C3 C4 141.9(2) . . . . ?
C9 P1 C3 C8 -44.2(3) . . . . ?
C9 P1 C15 C16 127.2(2) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C10 C9 C14 C13 -0.3(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C9 0.9(5) . . . . ?
C14 C9 C10 C11 -0.8(4) . . . . ?
C15 P1 C3 C4 30.5(2) . . . . ?
C15 P1 C3 C8 -155.6(2) . . . . ?
C15 P1 C9 C10 22.6(2) . . . . ?
C15 P1 C9 C14 -157.4(2) . . . . ?
C16 P2 C17 C18 167.7(2) . . . . ?
C16 P2 C17 C22 -11.6(2) . . . . ?
C16 P2 C23 C24 167.7(2) . . . . ?
C16 P2 C23 C28 -14.2(2) . . . . ?
C17 P2 C16 C15 -126.5(2) . . . . ?
C17 P2 C23 C24 56.2(2) . . . . ?
C17 P2 C23 C28 -125.7(2) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C17 C22 C21 2.1(4) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 C17 -1.7(4) . . . . ?
C22 C17 C18 C19 -1.1(4) . . . . ?
C23 P2 C16 C15 123.0(2) . . . . ?
C23 P2 C17 C18 -81.3(2) . . . . ?
C23 P2 C17 C22 99.4(2) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C23 C28 C27 0.0(4) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C25 C26 C27 C28 -0.7(4) . . . . ?
C26 C27 C28 C23 0.3(4) . . . . ?
C28 C23 C24 C25 0.0(4) . . . . ?
C29 C30 C31 S2 58.0(3) . . . . ?
C32 P3 C38 C39 -32.9(4) . . . . ?
C32 P3 C38 C43 156.9(3) . . . . ?
C32 P3 C44 N1 87.24(18) . . . . ?
C32 P3 C38A C39A -36.1(4) . . . . ?
C32 P3 C38A C43A 155.1(4) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C33 C32 C37 C36 0.6(4) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C35 C36 C37 C32 -0.3(4) . . . . ?
C37 C32 C33 C34 -0.6(4) . . . . ?
C38 P3 C32 C33 120.1(3) . . . . ?
C38 P3 C32 C37 -59.6(3) . . . . ?
C38 P3 C44 N1 -158.4(3) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C44 P3 C32 C33 -131.3(2) . . . . ?
C44 P3 C32 C37 48.9(2) . . . . ?
C44 P3 C38 C39 -143.0(3) . . . . ?
C44 P3 C38 C43 46.8(4) . . . . ?
C44 P3 C38A C39A -144.4(3) . . . . ?
C44 P3 C38A C43A 46.8(5) . . . . ?
C44 N1 C45 P4 -86.9(2) . . . . ?
C44 N1 C46 C47 6.0(4) . . . . ?
C44 N1 C46 C51 -174.2(2) . . . . ?
C45 P4 C52 C53 102.6(2) . . . . ?
C45 P4 C52 C57 -71.5(2) . . . . ?
C45 P4 C58 C59 131.1(2) . . . . ?
C45 P4 C58 C63 -53.7(2) . . . . ?
C45 N1 C44 P3 83.9(2) . . . . ?
C45 N1 C46 C47 165.7(2) . . . . ?
C45 N1 C46 C51 -14.5(3) . . . . ?
C46 N1 C44 P3 -114.8(2) . . . . ?
C46 N1 C45 P4 111.4(2) . . . . ?
C46 C47 C48 C49 -0.3(4) . . . . ?
C47 C46 C51 C50 -1.5(4) . . . . ?
C47 C48 C49 C50 -0.9(4) . . . . ?
C48 C49 C50 C51 0.8(4) . . . . ?
C49 C50 C51 C46 0.4(4) . . . . ?
C51 C46 C47 C48 1.5(4) . . . . ?
C52 P4 C45 N1 -74.36(18) . . . . ?
C52 P4 C58 C59 21.6(3) . . . . ?
C52 P4 C58 C63 -163.2(2) . . . . ?
C52 C53 C54 C55 -0.2(4) . . . . ?
C53 C52 C57 C56 1.8(4) . . . . ?
C53 C54 C55 C56 1.6(5) . . . . ?
C54 C55 C56 C57 -1.2(5) . . . . ?
C55 C56 C57 C52 -0.5(4) . . . . ?
C57 C52 C53 C54 -1.4(4) . . . . ?
C58 P4 C45 N1 172.15(16) . . . . ?
C58 P4 C52 C53 -148.1(2) . . . . ?
C58 P4 C52 C57 37.9(2) . . . . ?
C58 C59 C60 C61 -0.5(4) . . . . ?
C59 C58 C63 C62 -0.5(4) . . . . ?
C59 C60 C61 C62 0.0(5) . . . . ?
C60 C61 C62 C63 0.3(5) . . . . ?
C61 C62 C63 C58 0.0(4) . . . . ?
C63 C58 C59 C60 0.8(4) . . . . ?
C38A P3 C32 C33 116.3(4) . . . . ?
C38A P3 C32 C37 -63.5(4) . . . . ?
C38A P3 C44 N1 -168.5(3) . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C38A C43A C42A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C38A 0.0 . . . . ?
C43A C38A C39A C40A 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1493101'
_audit_update_record             
;
2016-07-15 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_audit_creation_date             2016-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C62 H58 Fe N Ni O P4 S2, B F4, C3 H6 O, 0.5(C2 H3 O)'
_chemical_formula_sum            'C66 H65.50 B F4 Fe N Ni O2.50 P4 S2'
_chemical_formula_weight         1302.06
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4664(18)
_cell_length_b                   15.2948(17)
_cell_length_c                   15.8846(15)
_cell_angle_alpha                91.325(2)
_cell_angle_beta                 102.625(2)
_cell_angle_gamma                114.931(2)
_cell_volume                     3083.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7550
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1351
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28937
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9924
	          2theta: -15.0798
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9924
	          2theta: -15.0798
scan:
	Number of images: 260
	           Slice: -105.0000 - 25.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9924
	          2theta: -15.0798
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.047755
_diffrn_orient_matrix_UB_12      0.062593
_diffrn_orient_matrix_UB_13      0.002451
_diffrn_orient_matrix_UB_21      -0.039252
_diffrn_orient_matrix_UB_22      0.012415
_diffrn_orient_matrix_UB_23      -0.059944
_diffrn_orient_matrix_UB_31      -0.056605
_diffrn_orient_matrix_UB_32      -0.023424
_diffrn_orient_matrix_UB_33      0.021933
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9430
_reflns_number_total             10653
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         10653
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.107
_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)+(0.0334P)²+6.8238P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Fe(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O3(0.5) C66(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C43(H43A,H43B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
4.c Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C63(H63A,H63B,H63C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.60284(3) 0.20907(3) 0.24403(2) 0.01686(10) Uani 1 1 d . . . . .
Fe1 Fe 0.79045(3) 0.36999(3) 0.17819(3) 0.01737(10) Uani 1 1 d . . . . .
H H 0.774(2) 0.326(2) 0.055(2) 0.021 Uiso 1 1 d R . . . .
S1 S 0.60979(5) 0.30755(5) 0.14185(4) 0.01690(15) Uani 1 1 d . . . . .
S2 S 0.74802(6) 0.21380(5) 0.21152(5) 0.02017(16) Uani 1 1 d . . . . .
P1 P 0.80779(6) 0.49988(5) 0.11740(5) 0.01901(16) Uani 1 1 d . . . . .
P2 P 0.95590(6) 0.41226(6) 0.18366(5) 0.02024(17) Uani 1 1 d . . . . .
P3 P 0.61191(6) 0.10987(6) 0.33863(5) 0.02049(17) Uani 1 1 d . . . . .
P4 P 0.44894(6) 0.19857(6) 0.24895(5) 0.01982(17) Uani 1 1 d . . . . .
O1 O 0.8398(2) 0.47189(19) 0.35272(15) 0.0380(6) Uani 1 1 d . . . . .
N1 N 0.4362(2) 0.1034(2) 0.39242(17) 0.0268(6) Uani 1 1 d . . . . .
C1 C 0.8156(2) 0.4271(2) 0.2856(2) 0.0242(7) Uani 1 1 d . . . . .
C2 C 0.7194(2) 0.4842(2) 0.0104(2) 0.0238(7) Uani 1 1 d . . . . .
C3 C 0.7265(3) 0.4318(2) -0.0596(2) 0.0307(7) Uani 1 1 d . . . . .
H3 H 0.7760 0.4052 -0.0506 0.037 Uiso 1 1 calc R . . . .
C4 C 0.6619(3) 0.4188(3) -0.1419(2) 0.0400(9) Uani 1 1 d . . . . .
H4 H 0.6678 0.3843 -0.1894 0.048 Uiso 1 1 calc R . . . .
C5 C 0.5885(3) 0.4563(3) -0.1546(2) 0.0399(9) Uani 1 1 d . . . . .
H5 H 0.5450 0.4485 -0.2112 0.048 Uiso 1 1 calc R . . . .
C6 C 0.5783(3) 0.5044(3) -0.0861(2) 0.0382(8) Uani 1 1 d . . . . .
H6 H 0.5260 0.5277 -0.0949 0.046 Uiso 1 1 calc R . . . .
C7 C 0.6438(3) 0.5195(2) -0.0039(2) 0.0296(7) Uani 1 1 d . . . . .
H7 H 0.6371 0.5542 0.0430 0.036 Uiso 1 1 calc R . . . .
C8 C 0.8011(2) 0.5978(2) 0.1806(2) 0.0233(7) Uani 1 1 d . . . . .
C9 C 0.7166(3) 0.5751(2) 0.2181(2) 0.0305(7) Uani 1 1 d . . . . .
H9 H 0.6606 0.5113 0.2057 0.037 Uiso 1 1 calc R . . . .
C10 C 0.7133(3) 0.6450(3) 0.2735(2) 0.0377(9) Uani 1 1 d . . . . .
H10 H 0.6549 0.6291 0.2981 0.045 Uiso 1 1 calc R . . . .
C11 C 0.7948(3) 0.7368(3) 0.2926(2) 0.0409(9) Uani 1 1 d . . . . .
H11 H 0.7934 0.7841 0.3314 0.049 Uiso 1 1 calc R . . . .
C12 C 0.8779(3) 0.7604(3) 0.2559(3) 0.0420(9) Uani 1 1 d . . . . .
H12 H 0.9333 0.8245 0.2688 0.050 Uiso 1 1 calc R . . . .
C13 C 0.8828(3) 0.6917(2) 0.1995(2) 0.0320(8) Uani 1 1 d . . . . .
H13 H 0.9410 0.7088 0.1744 0.038 Uiso 1 1 calc R . . . .
C14 C 0.9373(2) 0.5566(2) 0.0968(2) 0.0269(7) Uani 1 1 d . . . . .
H14 H 0.9568 0.6103 0.0647 0.032 Uiso 1 1 calc R . . . .
C15 C 1.0034(2) 0.5197(2) 0.1285(2) 0.0285(7) Uani 1 1 d . . . . .
H15 H 1.0737 0.5483 0.1227 0.034 Uiso 1 1 calc R . . . .
C16 C 1.0505(2) 0.4455(2) 0.2899(2) 0.0274(7) Uani 1 1 d . . . . .
C17 C 1.1405(3) 0.5328(3) 0.3134(3) 0.0431(9) Uani 1 1 d . . . . .
H17 H 1.1549 0.5799 0.2742 0.052 Uiso 1 1 calc R . . . .
C18 C 1.2104(3) 0.5513(4) 0.3954(3) 0.0584(13) Uani 1 1 d . . . . .
H18 H 1.2727 0.6107 0.4113 0.070 Uiso 1 1 calc R . . . .
C19 C 1.1895(4) 0.4847(4) 0.4525(3) 0.0616(14) Uani 1 1 d . . . . .
H19 H 1.2370 0.4982 0.5082 0.074 Uiso 1 1 calc R . . . .
C20 C 1.1002(3) 0.3984(4) 0.4300(3) 0.0594(13) Uani 1 1 d . . . . .
H20 H 1.0861 0.3523 0.4701 0.071 Uiso 1 1 calc R . . . .
C21 C 1.0300(3) 0.3781(3) 0.3484(2) 0.0443(10) Uani 1 1 d . . . . .
H21 H 0.9683 0.3181 0.3330 0.053 Uiso 1 1 calc R . . . .
C22 C 0.9971(2) 0.3350(2) 0.1255(2) 0.0231(6) Uani 1 1 d . . . . .
C23 C 1.1007(3) 0.3472(3) 0.1497(2) 0.0348(8) Uani 1 1 d . . . . .
H23 H 1.1487 0.3922 0.1990 0.042 Uiso 1 1 calc R . . . .
C24 C 1.1347(3) 0.2943(3) 0.1025(2) 0.0398(9) Uani 1 1 d . . . . .
H24 H 1.2059 0.3042 0.1190 0.048 Uiso 1 1 calc R . . . .
C25 C 1.0653(3) 0.2273(3) 0.0314(2) 0.0353(8) Uani 1 1 d . . . . .
H25 H 1.0877 0.1891 0.0007 0.042 Uiso 1 1 calc R . . . .
C26 C 0.9638(3) 0.2167(2) 0.0059(2) 0.0281(7) Uani 1 1 d . . . . .
H26 H 0.9159 0.1712 -0.0432 0.034 Uiso 1 1 calc R . . . .
C27 C 0.9308(2) 0.2719(2) 0.0513(2) 0.0243(7) Uani 1 1 d . . . . .
H27 H 0.8615 0.2663 0.0310 0.029 Uiso 1 1 calc R . . . .
C28 C 0.5678(3) 0.2206(2) 0.04393(19) 0.0241(7) Uani 1 1 d . . . . .
H28A H 0.4937 0.2048 0.0147 0.029 Uiso 1 1 calc R . . . .
H28B H 0.6113 0.2520 0.0034 0.029 Uiso 1 1 calc R . . . .
C29 C 0.5760(3) 0.1262(2) 0.0614(2) 0.0272(7) Uani 1 1 d . . . . .
H29A H 0.5258 0.0918 0.0963 0.033 Uiso 1 1 calc R . . . .
H29B H 0.5522 0.0849 0.0048 0.033 Uiso 1 1 calc R . . . .
C30 C 0.6830(3) 0.1334(2) 0.1076(2) 0.0250(7) Uani 1 1 d . . . . .
H30A H 0.7301 0.1563 0.0680 0.030 Uiso 1 1 calc R . . . .
H30B H 0.6747 0.0673 0.1183 0.030 Uiso 1 1 calc R . . . .
C31 C 0.7249(3) 0.1589(2) 0.4321(2) 0.0268(7) Uani 1 1 d . . . . .
C32 C 0.7922(3) 0.2572(3) 0.4462(2) 0.0320(8) Uani 1 1 d . . . . .
H32 H 0.7829 0.2978 0.4040 0.038 Uiso 1 1 calc R . . . .
C33 C 0.8733(3) 0.2971(3) 0.5218(3) 0.0465(10) Uani 1 1 d . . . . .
H33 H 0.9201 0.3644 0.5309 0.056 Uiso 1 1 calc R . . . .
C34 C 0.8851(4) 0.2376(4) 0.5835(3) 0.0571(12) Uani 1 1 d . . . . .
H34 H 0.9391 0.2646 0.6359 0.069 Uiso 1 1 calc R . . . .
C35 C 0.8187(4) 0.1391(4) 0.5693(3) 0.0560(12) Uani 1 1 d . . . . .
H35 H 0.8280 0.0987 0.6117 0.067 Uiso 1 1 calc R . . . .
C36 C 0.7393(3) 0.0992(3) 0.4942(2) 0.0400(9) Uani 1 1 d . . . . .
H36 H 0.6944 0.0314 0.4844 0.048 Uiso 1 1 calc R . . . .
C37 C 0.6145(3) 0.0051(2) 0.28470(19) 0.0230(7) Uani 1 1 d . . . . .
C38 C 0.7066(3) -0.0064(2) 0.2944(2) 0.0293(7) Uani 1 1 d . . . . .
H38 H 0.7705 0.0394 0.3327 0.035 Uiso 1 1 calc R . . . .
C39 C 0.7041(3) -0.0857(3) 0.2472(3) 0.0401(9) Uani 1 1 d . . . . .
H39 H 0.7668 -0.0937 0.2534 0.048 Uiso 1 1 calc R . . . .
C40 C 0.6121(3) -0.1526(3) 0.1918(2) 0.0407(9) Uani 1 1 d . . . . .
H40 H 0.6114 -0.2067 0.1606 0.049 Uiso 1 1 calc R . . . .
C41 C 0.5210(3) -0.1413(3) 0.1814(2) 0.0375(9) Uani 1 1 d . . . . .
H41 H 0.4574 -0.1876 0.1432 0.045 Uiso 1 1 calc R . . . .
C42 C 0.5220(3) -0.0621(2) 0.2268(2) 0.0289(7) Uani 1 1 d . . . . .
H42 H 0.4594 -0.0535 0.2184 0.035 Uiso 1 1 calc R . . . .
C43 C 0.4980(3) 0.0507(2) 0.3886(2) 0.0260(7) Uani 1 1 d . . . . .
H43A H 0.4508 -0.0142 0.3550 0.031 Uiso 1 1 calc R . . . .
H43B H 0.5253 0.0405 0.4485 0.031 Uiso 1 1 calc R . . . .
C44 C 0.3716(3) 0.1027(2) 0.3087(2) 0.0280(7) Uani 1 1 d . . . . .
H44A H 0.3113 0.1137 0.3171 0.034 Uiso 1 1 calc R . . . .
H44B H 0.3433 0.0383 0.2739 0.034 Uiso 1 1 calc R . . . .
C45 C 0.4479(3) 0.1600(2) 0.4679(2) 0.0268(7) Uani 1 1 d . . . . .
C46 C 0.5323(3) 0.1827(2) 0.5403(2) 0.0310(7) Uani 1 1 d . . . . .
H46 H 0.5864 0.1640 0.5372 0.037 Uiso 1 1 calc R . . . .
C47 C 0.5381(3) 0.2325(3) 0.6172(2) 0.0407(9) Uani 1 1 d . . . . .
H47 H 0.5951 0.2457 0.6665 0.049 Uiso 1 1 calc R . . . .
C48 C 0.4625(4) 0.2630(3) 0.6229(3) 0.0474(10) Uani 1 1 d . . . . .
H48 H 0.4673 0.2976 0.6754 0.057 Uiso 1 1 calc R . . . .
C49 C 0.3801(4) 0.2426(3) 0.5516(3) 0.0471(10) Uani 1 1 d . . . . .
H49 H 0.3280 0.2640 0.5549 0.057 Uiso 1 1 calc R . . . .
C50 C 0.3710(3) 0.1913(3) 0.4745(2) 0.0381(9) Uani 1 1 d . . . . .
H50 H 0.3128 0.1775 0.4261 0.046 Uiso 1 1 calc R . . . .
C51 C 0.3619(2) 0.1669(2) 0.1394(2) 0.0232(6) Uani 1 1 d . . . . .
C52 C 0.3158(3) 0.0710(2) 0.0992(2) 0.0312(8) Uani 1 1 d . . . . .
H52 H 0.3245 0.0218 0.1306 0.037 Uiso 1 1 calc R . . . .
C53 C 0.2569(3) 0.0477(3) 0.0130(2) 0.0393(9) Uani 1 1 d . . . . .
H53 H 0.2245 -0.0178 -0.0140 0.047 Uiso 1 1 calc R . . . .
C54 C 0.2456(3) 0.1194(3) -0.0331(2) 0.0411(9) Uani 1 1 d . . . . .
H54 H 0.2060 0.1033 -0.0921 0.049 Uiso 1 1 calc R . . . .
C55 C 0.2914(3) 0.2145(3) 0.0059(2) 0.0368(8) Uani 1 1 d . . . . .
H55 H 0.2834 0.2635 -0.0263 0.044 Uiso 1 1 calc R . . . .
C56 C 0.3493(2) 0.2387(3) 0.0924(2) 0.0280(7) Uani 1 1 d . . . . .
H56 H 0.3802 0.3040 0.1193 0.034 Uiso 1 1 calc R . . . .
C57 C 0.4481(2) 0.3073(2) 0.29664(19) 0.0214(6) Uani 1 1 d . . . . .
C58 C 0.3528(3) 0.3116(2) 0.2940(2) 0.0288(7) Uani 1 1 d . . . . .
H58 H 0.2884 0.2595 0.2628 0.035 Uiso 1 1 calc R . . . .
C59 C 0.3516(3) 0.3908(3) 0.3364(2) 0.0346(8) Uani 1 1 d . . . . .
H59 H 0.2865 0.3932 0.3339 0.041 Uiso 1 1 calc R . . . .
C60 C 0.4450(3) 0.4666(3) 0.3824(2) 0.0358(8) Uani 1 1 d . . . . .
H60 H 0.4440 0.5209 0.4119 0.043 Uiso 1 1 calc R . . . .
C61 C 0.5393(3) 0.4633(3) 0.3856(2) 0.0370(8) Uani 1 1 d . . . . .
H61 H 0.6033 0.5154 0.4173 0.044 Uiso 1 1 calc R . . . .
C62 C 0.5417(3) 0.3840(2) 0.3426(2) 0.0279(7) Uani 1 1 d . . . . .
H62 H 0.6071 0.3824 0.3448 0.034 Uiso 1 1 calc R . . . .
B1 B 0.2289(3) 0.8054(3) 0.1999(3) 0.0344(9) Uani 1 1 d . . . . .
F1 F 0.26570(19) 0.8507(2) 0.13080(19) 0.0705(8) Uani 1 1 d . . . . .
F2 F 0.1304(2) 0.7967(3) 0.19835(19) 0.0823(10) Uani 1 1 d . . . . .
F3 F 0.2270(3) 0.71616(19) 0.1940(2) 0.0929(11) Uani 1 1 d . . . . .
F4 F 0.2980(2) 0.8576(2) 0.27667(18) 0.0769(9) Uani 1 1 d . . . . .
C65 C 0.0592(4) 0.0080(4) 0.1620(4) 0.0738(15) Uani 1 1 d . U . . .
H65A H 0.0839 0.0469 0.1163 0.111 Uiso 1 1 calc GR . . . .
H65B H -0.0125 -0.0428 0.1378 0.111 Uiso 1 1 calc GR . . . .
H65C H 0.1060 -0.0220 0.1843 0.111 Uiso 1 1 calc GR . . . .
C63 C -0.0243(4) 0.1048(4) 0.2218(3) 0.0629(13) Uani 1 1 d . U . . .
H63A H -0.0087 0.1516 0.2721 0.094 Uiso 1 1 calc GR . . . .
H63B H -0.0924 0.0490 0.2172 0.094 Uiso 1 1 calc GR . . . .
H63C H -0.0270 0.1360 0.1687 0.094 Uiso 1 1 calc GR . . . .
C64 C 0.0593(4) 0.0710(4) 0.2330(3) 0.0612(12) Uani 1 1 d . U . . .
O2 O 0.1330(4) 0.1055(5) 0.2962(3) 0.138(2) Uani 1 1 d . U . . .
O3 O -0.0619(6) -0.0273(5) 0.3852(5) 0.076(2) Uani 0.5 1 d . . P . .
C66 C -0.0135(10) 0.0176(10) 0.4565(8) 0.089(4) Uani 0.5 1 d . U P . .
C67 C 0.0314(10) 0.1226(11) 0.4706(8) 0.116(5) Uani 0.5 1 d . U P . .
H67A H 0.0305 0.1439 0.5290 0.174 Uiso 0.5 1 calc GR . P . .
H67B H -0.0102 0.1451 0.4271 0.174 Uiso 0.5 1 calc GR . P . .
H67C H 0.1041 0.1501 0.4652 0.174 Uiso 0.5 1 calc GR . P . .


_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 2.2294(8) . ?
Ni1 S2 2.2428(8) . ?
Ni1 P3 2.1827(8) . ?
Ni1 P4 2.1827(9) . ?
Fe1 H 1.98(3) . ?
Fe1 S1 2.2992(8) . ?
Fe1 S2 2.3083(8) . ?
Fe1 P1 2.1718(9) . ?
Fe1 P2 2.1809(9) . ?
Fe1 C1 1.789(3) . ?
S1 C28 1.835(3) . ?
S2 C30 1.837(3) . ?
P1 C2 1.831(3) . ?
P1 C8 1.831(3) . ?
P1 C14 1.812(3) . ?
P2 C15 1.821(3) . ?
P2 C16 1.828(3) . ?
P2 C22 1.840(3) . ?
P3 C31 1.814(3) . ?
P3 C37 1.819(3) . ?
P3 C43 1.874(3) . ?
P4 C44 1.857(3) . ?
P4 C51 1.826(3) . ?
P4 C57 1.817(3) . ?
O1 C1 1.153(4) . ?
N1 C43 1.442(4) . ?
N1 C44 1.446(4) . ?
N1 C45 1.398(4) . ?
C2 C3 1.404(5) . ?
C2 C7 1.391(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(5) . ?
C8 C13 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.320(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(5) . ?
C16 C21 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.361(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(4) . ?
C22 C27 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.524(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.517(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.382(5) . ?
C31 C36 1.401(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(4) . ?
C37 C42 1.397(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(5) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.395(5) . ?
C45 C50 1.405(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.373(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.396(4) . ?
C51 C56 1.394(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.392(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.400(4) . ?
C57 C62 1.390(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.383(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(5) . ?
C62 H62 0.9500 . ?
B1 F1 1.396(5) . ?
B1 F2 1.370(5) . ?
B1 F3 1.354(5) . ?
B1 F4 1.368(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C64 1.465(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.482(7) . ?
C64 O2 1.208(6) . ?
O3 C66 1.208(12) . ?
C66 C66 1.52(2) 2_556 ?
C66 C67 1.447(19) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?

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 83.12(3) . . ?
P3 Ni1 S1 172.63(3) . . ?
P3 Ni1 S2 89.61(3) . . ?
P4 Ni1 S1 89.67(3) . . ?
P4 Ni1 S2 169.09(3) . . ?
P4 Ni1 P3 97.35(3) . . ?
S1 Fe1 H 85.4(9) . . ?
S1 Fe1 S2 80.17(3) . . ?
S2 Fe1 H 90.4(9) . . ?
P1 Fe1 H 78.0(9) . . ?
P1 Fe1 S1 92.53(3) . . ?
P1 Fe1 S2 166.80(3) . . ?
P1 Fe1 P2 87.11(3) . . ?
P2 Fe1 H 81.7(9) . . ?
P2 Fe1 S1 166.96(3) . . ?
P2 Fe1 S2 97.52(3) . . ?
C1 Fe1 H 171.6(9) . . ?
C1 Fe1 S1 98.26(10) . . ?
C1 Fe1 S2 97.57(10) . . ?
C1 Fe1 P1 94.34(10) . . ?
C1 Fe1 P2 94.76(10) . . ?
Ni1 S1 Fe1 89.94(3) . . ?
C28 S1 Ni1 100.20(10) . . ?
C28 S1 Fe1 104.13(11) . . ?
Ni1 S2 Fe1 89.38(3) . . ?
C30 S2 Ni1 97.59(10) . . ?
C30 S2 Fe1 106.25(10) . . ?
C2 P1 Fe1 117.52(10) . . ?
C2 P1 C8 104.39(14) . . ?
C8 P1 Fe1 117.15(10) . . ?
C14 P1 Fe1 109.23(11) . . ?
C14 P1 C2 103.14(15) . . ?
C14 P1 C8 103.71(15) . . ?
C15 P2 Fe1 108.21(11) . . ?
C15 P2 C16 104.67(16) . . ?
C15 P2 C22 99.07(15) . . ?
C16 P2 Fe1 118.94(11) . . ?
C16 P2 C22 101.61(14) . . ?
C22 P2 Fe1 121.53(10) . . ?
C31 P3 Ni1 116.34(11) . . ?
C31 P3 C37 106.83(15) . . ?
C31 P3 C43 103.33(15) . . ?
C37 P3 Ni1 109.13(10) . . ?
C37 P3 C43 101.74(14) . . ?
C43 P3 Ni1 118.04(10) . . ?
C44 P4 Ni1 116.93(11) . . ?
C51 P4 Ni1 110.15(10) . . ?
C51 P4 C44 102.83(15) . . ?
C57 P4 Ni1 116.13(10) . . ?
C57 P4 C44 102.88(14) . . ?
C57 P4 C51 106.62(14) . . ?
C43 N1 C44 113.6(3) . . ?
C45 N1 C43 123.0(3) . . ?
C45 N1 C44 122.9(3) . . ?
O1 C1 Fe1 173.1(3) . . ?
C3 C2 P1 118.3(2) . . ?
C7 C2 P1 123.0(2) . . ?
C7 C2 C3 118.6(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C9 C8 P1 118.7(2) . . ?
C9 C8 C13 119.0(3) . . ?
C13 C8 P1 122.0(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 119.1(3) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
P1 C14 H14 121.6 . . ?
C15 C14 P1 116.9(2) . . ?
C15 C14 H14 121.6 . . ?
P2 C15 H15 120.9 . . ?
C14 C15 P2 118.1(2) . . ?
C14 C15 H15 120.9 . . ?
C17 C16 P2 123.4(3) . . ?
C17 C16 C21 119.4(3) . . ?
C21 C16 P2 117.2(3) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(4) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.9(4) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 P2 120.1(2) . . ?
C27 C22 P2 121.5(2) . . ?
C27 C22 C23 118.0(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 121.2(3) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
S1 C28 H28A 108.7 . . ?
S1 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 S1 114.2(2) . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 H29A 107.9 . . ?
C28 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C30 C29 C28 117.7(3) . . ?
C30 C29 H29A 107.9 . . ?
C30 C29 H29B 107.9 . . ?
S2 C30 H30A 108.3 . . ?
S2 C30 H30B 108.3 . . ?
C29 C30 S2 116.1(2) . . ?
C29 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 P3 120.1(3) . . ?
C32 C31 C36 119.6(3) . . ?
C36 C31 P3 120.1(3) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.3(4) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C38 C37 P3 122.3(3) . . ?
C38 C37 C42 119.4(3) . . ?
C42 C37 P3 118.1(2) . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(4) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.3(3) . . ?
C41 C42 H42 119.8 . . ?
P3 C43 H43A 108.3 . . ?
P3 C43 H43B 108.3 . . ?
N1 C43 P3 115.7(2) . . ?
N1 C43 H43A 108.3 . . ?
N1 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
P4 C44 H44A 109.4 . . ?
P4 C44 H44B 109.4 . . ?
N1 C44 P4 111.0(2) . . ?
N1 C44 H44A 109.4 . . ?
N1 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
N1 C45 C50 120.5(3) . . ?
C46 C45 N1 121.6(3) . . ?
C46 C45 C50 117.9(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 120.9(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.9(3) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.5(4) . . ?
C50 C49 H49 119.2 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.1(4) . . ?
C49 C50 H50 120.0 . . ?
C52 C51 P4 119.4(3) . . ?
C56 C51 P4 120.8(2) . . ?
C56 C51 C52 119.5(3) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.1(4) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.0(3) . . ?
C55 C56 H56 120.0 . . ?
C58 C57 P4 120.5(2) . . ?
C62 C57 P4 120.3(2) . . ?
C62 C57 C58 119.0(3) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.6(3) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.1(3) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.9(3) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.6(3) . . ?
C62 C61 H61 119.7 . . ?
C57 C62 C61 119.9(3) . . ?
C57 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
F2 B1 F1 112.1(3) . . ?
F3 B1 F1 107.7(4) . . ?
F3 B1 F2 109.8(4) . . ?
F3 B1 F4 108.2(4) . . ?
F4 B1 F1 109.1(3) . . ?
F4 B1 F2 109.8(4) . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
C65 C64 C63 119.6(4) . . ?
O2 C64 C65 120.9(5) . . ?
O2 C64 C63 118.8(5) . . ?
O3 C66 C66 130.6(16) . 2_556 ?
O3 C66 C67 121.3(12) . . ?
C67 C66 C66 108.1(13) . 2_556 ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C28 C29 -18.0(2) . . . . ?
Ni1 S2 C30 C29 24.0(2) . . . . ?
Ni1 P3 C31 C32 8.2(3) . . . . ?
Ni1 P3 C31 C36 -177.4(2) . . . . ?
Ni1 P3 C37 C38 103.6(2) . . . . ?
Ni1 P3 C37 C42 -71.6(2) . . . . ?
Ni1 P3 C43 N1 -26.5(3) . . . . ?
Ni1 P4 C44 N1 47.3(2) . . . . ?
Ni1 P4 C51 C52 76.9(3) . . . . ?
Ni1 P4 C51 C56 -96.8(2) . . . . ?
Ni1 P4 C57 C58 172.8(2) . . . . ?
Ni1 P4 C57 C62 -12.7(3) . . . . ?
Fe1 S1 C28 C29 74.6(2) . . . . ?
Fe1 S2 C30 C29 -67.6(2) . . . . ?
Fe1 P1 C2 C3 -63.9(3) . . . . ?
Fe1 P1 C2 C7 114.2(3) . . . . ?
Fe1 P1 C8 C9 -50.6(3) . . . . ?
Fe1 P1 C8 C13 122.8(2) . . . . ?
Fe1 P1 C14 C15 -7.0(3) . . . . ?
Fe1 P2 C15 C14 1.6(3) . . . . ?
Fe1 P2 C16 C17 -125.4(3) . . . . ?
Fe1 P2 C16 C21 55.5(3) . . . . ?
Fe1 P2 C22 C23 -160.7(2) . . . . ?
Fe1 P2 C22 C27 26.9(3) . . . . ?
S1 C28 C29 C30 -57.3(3) . . . . ?
P1 C2 C3 C4 -179.5(3) . . . . ?
P1 C2 C7 C6 -179.2(3) . . . . ?
P1 C8 C9 C10 173.7(3) . . . . ?
P1 C8 C13 C12 -173.1(3) . . . . ?
P1 C14 C15 P2 3.5(4) . . . . ?
P2 C16 C17 C18 -178.2(3) . . . . ?
P2 C16 C21 C20 178.9(3) . . . . ?
P2 C22 C23 C24 -175.4(3) . . . . ?
P2 C22 C27 C26 177.5(2) . . . . ?
P3 C31 C32 C33 174.0(3) . . . . ?
P3 C31 C36 C35 -173.1(3) . . . . ?
P3 C37 C38 C39 -176.3(2) . . . . ?
P3 C37 C42 C41 177.5(2) . . . . ?
P4 C51 C52 C53 -174.3(2) . . . . ?
P4 C51 C56 C55 173.4(2) . . . . ?
P4 C57 C58 C59 174.6(3) . . . . ?
P4 C57 C62 C61 -174.2(3) . . . . ?
N1 C45 C46 C47 -174.9(3) . . . . ?
N1 C45 C50 C49 176.2(3) . . . . ?
C2 P1 C8 C9 81.2(3) . . . . ?
C2 P1 C8 C13 -105.3(3) . . . . ?
C2 P1 C14 C15 -132.8(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C2 C7 C6 -1.1(5) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C4 C5 C6 C7 2.5(6) . . . . ?
C5 C6 C7 C2 -1.3(5) . . . . ?
C7 C2 C3 C4 2.3(5) . . . . ?
C8 P1 C2 C3 164.4(2) . . . . ?
C8 P1 C2 C7 -17.5(3) . . . . ?
C8 P1 C14 C15 118.6(3) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C8 C13 C12 0.3(5) . . . . ?
C9 C10 C11 C12 1.4(6) . . . . ?
C10 C11 C12 C13 -1.0(6) . . . . ?
C11 C12 C13 C8 0.1(5) . . . . ?
C13 C8 C9 C10 0.1(5) . . . . ?
C14 P1 C2 C3 56.2(3) . . . . ?
C14 P1 C2 C7 -125.6(3) . . . . ?
C14 P1 C8 C9 -171.0(3) . . . . ?
C14 P1 C8 C13 2.4(3) . . . . ?
C15 P2 C16 C17 -4.5(3) . . . . ?
C15 P2 C16 C21 176.4(3) . . . . ?
C15 P2 C22 C23 81.3(3) . . . . ?
C15 P2 C22 C27 -91.1(3) . . . . ?
C16 P2 C15 C14 -126.2(3) . . . . ?
C16 P2 C22 C23 -25.8(3) . . . . ?
C16 P2 C22 C27 161.8(3) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C17 C16 C21 C20 -0.3(6) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C20 C21 C16 -0.1(6) . . . . ?
C21 C16 C17 C18 0.9(5) . . . . ?
C22 P2 C15 C14 129.2(3) . . . . ?
C22 P2 C16 C17 98.2(3) . . . . ?
C22 P2 C16 C21 -80.9(3) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C22 C27 C26 4.9(5) . . . . ?
C23 C24 C25 C26 2.8(6) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 C22 -3.4(5) . . . . ?
C27 C22 C23 C24 -2.7(5) . . . . ?
C28 C29 C30 S2 53.7(3) . . . . ?
C31 P3 C37 C38 -22.9(3) . . . . ?
C31 P3 C37 C42 161.8(2) . . . . ?
C31 P3 C43 N1 103.5(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 C31 C36 C35 1.3(5) . . . . ?
C32 C33 C34 C35 1.7(6) . . . . ?
C33 C34 C35 C36 -0.8(7) . . . . ?
C34 C35 C36 C31 -0.7(6) . . . . ?
C36 C31 C32 C33 -0.4(5) . . . . ?
C37 P3 C31 C32 130.4(3) . . . . ?
C37 P3 C31 C36 -55.2(3) . . . . ?
C37 P3 C43 N1 -145.8(2) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C37 C42 C41 2.1(5) . . . . ?
C38 C39 C40 C41 0.8(5) . . . . ?
C39 C40 C41 C42 0.1(5) . . . . ?
C40 C41 C42 C37 -1.6(5) . . . . ?
C42 C37 C38 C39 -1.2(5) . . . . ?
C43 P3 C31 C32 -122.8(3) . . . . ?
C43 P3 C31 C36 51.6(3) . . . . ?
C43 P3 C37 C38 -130.9(3) . . . . ?
C43 P3 C37 C42 53.8(3) . . . . ?
C43 N1 C44 P4 -83.2(3) . . . . ?
C43 N1 C45 C46 11.2(5) . . . . ?
C43 N1 C45 C50 -165.4(3) . . . . ?
C44 P4 C51 C52 -48.4(3) . . . . ?
C44 P4 C51 C56 137.9(3) . . . . ?
C44 P4 C57 C58 -58.2(3) . . . . ?
C44 P4 C57 C62 116.3(3) . . . . ?
C44 N1 C43 P3 72.1(3) . . . . ?
C44 N1 C45 C46 -160.3(3) . . . . ?
C44 N1 C45 C50 23.1(5) . . . . ?
C45 N1 C43 P3 -100.1(3) . . . . ?
C45 N1 C44 P4 89.1(3) . . . . ?
C45 C46 C47 C48 -1.9(5) . . . . ?
C46 C45 C50 C49 -0.5(5) . . . . ?
C46 C47 C48 C49 0.7(6) . . . . ?
C47 C48 C49 C50 0.6(6) . . . . ?
C48 C49 C50 C45 -0.7(6) . . . . ?
C50 C45 C46 C47 1.8(5) . . . . ?
C51 P4 C44 N1 168.1(2) . . . . ?
C51 P4 C57 C58 49.6(3) . . . . ?
C51 P4 C57 C62 -135.8(3) . . . . ?
C51 C52 C53 C54 1.1(5) . . . . ?
C52 C51 C56 C55 -0.3(5) . . . . ?
C52 C53 C54 C55 -0.7(5) . . . . ?
C53 C54 C55 C56 -0.1(5) . . . . ?
C54 C55 C56 C51 0.6(5) . . . . ?
C56 C51 C52 C53 -0.6(5) . . . . ?
C57 P4 C44 N1 -81.2(2) . . . . ?
C57 P4 C51 C52 -156.3(2) . . . . ?
C57 P4 C51 C56 30.1(3) . . . . ?
C57 C58 C59 C60 -0.4(5) . . . . ?
C58 C57 C62 C61 0.4(5) . . . . ?
C58 C59 C60 C61 0.4(5) . . . . ?
C59 C60 C61 C62 0.0(5) . . . . ?
C60 C61 C62 C57 -0.4(5) . . . . ?
C62 C57 C58 C59 0.0(5) . . . . ?

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1493102'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_audit_creation_date             2016-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'2(C62 H58 Fe N Ni O2 P4 S2), 2(B F4), 5(C3 H6 O), 0.5(H2 O)'
_chemical_formula_sum            'C139 H147 B2 F8 Fe2 N2 Ni2 O9.50 P8 S4'
_chemical_formula_weight         2776.33
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.8843(12)
_cell_length_b                   16.7478(12)
_cell_length_c                   17.1899(13)
_cell_angle_alpha                72.238(6)
_cell_angle_beta                 88.640(6)
_cell_angle_gamma                81.428(6)
_cell_volume                     3492.1(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10983
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1445
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45162
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.13
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9575
	          2theta: -15.0892
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9575
	          2theta: -15.0892
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9575
	          2theta: -15.0892
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.033763
_diffrn_orient_matrix_UB_12      0.027790
_diffrn_orient_matrix_UB_13      0.065206
_diffrn_orient_matrix_UB_21      0.055366
_diffrn_orient_matrix_UB_22      -0.018131
_diffrn_orient_matrix_UB_23      0.025024
_diffrn_orient_matrix_UB_31      0.006334
_diffrn_orient_matrix_UB_32      0.057544
_diffrn_orient_matrix_UB_33      -0.019546
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                13965
_reflns_number_total             15809
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         15809
_refine_ls_number_restraints     269
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0672P)²+2.8016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1164
_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, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 B1-F1 = B1-F2 = B1-F3 = B1-F4 = B1-F1' = B1-F2' = B1-F3' = B1-F4'
 1.35 with sigma of 0.01
 O5-C70
 1.24 with sigma of 0.01
 C69-C70 = C70-C71
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F1' \\sim F2' \\sim F3' \\sim F4': within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C69 \\sim C70 \\sim C71 \\sim C5: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O3 \\sim C63 \\sim C64 \\sim C65 \\sim O4 \\sim C66 \\sim C67 \\sim C68 \\sim
O5 \\sim C69 \\sim C70 \\sim C71: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C70 \\sim O5 \\sim C69 \\sim C71: within 3.8A with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F1') \\sim Ueq, Uanis(F2') \\sim Ueq, Uanis(F3') \\sim Ueq,
Uanis(F4') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
4. Others
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(F4')=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
 Fixed Sof: O5(0.5) C69(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C70(0.5) C71(0.5)
 H71A(0.5) H71B(0.5) H71C(0.5) O6(0.25) H6A(0.25) H6B(0.25)
5.a Riding coordinates:
 O2(H2), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), O6(H6A,H6B)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C43(H43A,H43B), C44(H44A,H44B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
5.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,
 H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
_atom_site_refinement_flags_adp
Ni1 Ni 0.378262(18) 0.817950(15) 0.263024(14) 0.01612(7) Uani 1 d . . . .
Fe1 Fe 0.28590(2) 1.001631(17) 0.243380(16) 0.01667(7) Uani 1 d . . . .
S1 S 0.43239(4) 0.91534(3) 0.31125(3) 0.01895(10) Uani 1 d . . . .
S2 S 0.33760(4) 0.93186(3) 0.14928(3) 0.02139(11) Uani 1 d . . . .
P1 P 0.23837(4) 1.05863(3) 0.34270(3) 0.01769(10) Uani 1 d . . . .
P2 P 0.13757(4) 1.07405(3) 0.18021(3) 0.01778(10) Uani 1 d . . . .
P3 P 0.32859(4) 0.72856(3) 0.20579(3) 0.01864(11) Uani 1 d . . . .
P4 P 0.46805(4) 0.72166(3) 0.36360(3) 0.01629(10) Uani 1 d . . . .
O1 O 0.39703(14) 1.14441(10) 0.17223(10) 0.0320(4) Uani 1 d . . . .
O2 O 0.22573(12) 0.89554(9) 0.29497(9) 0.0233(3) Uani 1 d . . . .
H2 H 0.2081 0.8858 0.2533 0.028 Uiso 1 d . . R .
N1 N 0.41817(14) 0.58366(11) 0.31824(11) 0.0217(3) Uani 1 d . . . .
C1 C 0.35227(15) 1.08887(13) 0.19882(12) 0.0209(4) Uani 1 d . . . .
C2 C 0.19442(16) 0.99616(14) 0.44119(12) 0.0220(4) Uani 1 d . . . .
C3 C 0.11725(17) 0.94487(14) 0.44034(14) 0.0272(4) Uani 1 d . . . .
H3 H 0.0919 0.9427 0.3897 0.033 Uiso 1 calc . . R .
C4 C 0.07802(19) 0.89753(15) 0.51305(15) 0.0320(5) Uani 1 d . . . .
H4 H 0.0244 0.8646 0.5121 0.038 Uiso 1 calc . . R .
C5 C 0.1176(2) 0.89863(17) 0.58724(15) 0.0358(5) Uani 1 d . . . U
H5 H 0.0926 0.8649 0.6371 0.043 Uiso 1 calc . . R .
C6 C 0.1923(2) 0.94798(18) 0.58867(15) 0.0380(6) Uani 1 d . . . .
H6 H 0.2187 0.9485 0.6396 0.046 Uiso 1 calc . . R .
C7 C 0.23054(19) 0.99788(16) 0.51590(14) 0.0312(5) Uani 1 d . . . .
H7 H 0.2814 1.0330 0.5177 0.037 Uiso 1 calc . . R .
C8 C 0.33739(16) 1.11607(14) 0.36466(13) 0.0230(4) Uani 1 d . . . .
C9 C 0.43189(18) 1.07081(16) 0.40238(14) 0.0295(5) Uani 1 d . . . .
H9 H 0.4395 1.0108 0.4245 0.035 Uiso 1 calc . . R .
C10 C 0.5150(2) 1.11301(18) 0.40775(16) 0.0359(5) Uani 1 d . . . .
H10 H 0.5790 1.0817 0.4341 0.043 Uiso 1 calc . . R .
C11 C 0.5056(2) 1.19999(18) 0.37519(16) 0.0379(6) Uani 1 d . . . .
H11 H 0.5634 1.2284 0.3778 0.045 Uiso 1 calc . . R .
C12 C 0.4117(2) 1.24546(17) 0.33883(17) 0.0382(6) Uani 1 d . . . .
H12 H 0.4046 1.3055 0.3172 0.046 Uiso 1 calc . . R .
C13 C 0.3276(2) 1.20414(15) 0.33367(15) 0.0312(5) Uani 1 d . . . .
H13 H 0.2631 1.2360 0.3089 0.037 Uiso 1 calc . . R .
C14 C 0.12469(16) 1.13940(13) 0.30709(13) 0.0218(4) Uani 1 d . . . .
H14 H 0.0990 1.1767 0.3376 0.026 Uiso 1 calc . . R .
C15 C 0.07860(16) 1.14467(13) 0.23705(13) 0.0219(4) Uani 1 d . . . .
H15 H 0.0169 1.1840 0.2171 0.026 Uiso 1 calc . . R .
C16 C 0.13839(16) 1.14696(13) 0.07668(12) 0.0210(4) Uani 1 d . . . .
C17 C 0.22711(17) 1.14646(14) 0.02872(13) 0.0249(4) Uani 1 d . . . .
H17 H 0.2872 1.1053 0.0486 0.030 Uiso 1 calc . . R .
C18 C 0.22810(19) 1.20620(15) -0.04833(13) 0.0284(5) Uani 1 d . . . .
H18 H 0.2892 1.2059 -0.0804 0.034 Uiso 1 calc . . R .
C19 C 0.1406(2) 1.26566(15) -0.07804(14) 0.0309(5) Uani 1 d . . . .
H19 H 0.1415 1.3064 -0.1304 0.037 Uiso 1 calc . . R .
C20 C 0.0511(2) 1.26570(15) -0.03108(15) 0.0327(5) Uani 1 d . . . .
H20 H -0.0093 1.3063 -0.0518 0.039 Uiso 1 calc . . R .
C21 C 0.04954(18) 1.20669(14) 0.04597(13) 0.0273(4) Uani 1 d . . . .
H21 H -0.0118 1.2070 0.0777 0.033 Uiso 1 calc . . R .
C22 C 0.03299(16) 1.01409(13) 0.17310(12) 0.0217(4) Uani 1 d . . . .
C23 C 0.03959(18) 0.97099(15) 0.11518(14) 0.0286(5) Uani 1 d . . . .
H23 H 0.0972 0.9740 0.0794 0.034 Uiso 1 calc . . R .
C24 C -0.0380(2) 0.92353(16) 0.10958(15) 0.0344(5) Uani 1 d . . . .
H24 H -0.0333 0.8943 0.0699 0.041 Uiso 1 calc . . R .
C25 C -0.1221(2) 0.91869(17) 0.16157(15) 0.0351(5) Uani 1 d . . . .
H25 H -0.1750 0.8862 0.1575 0.042 Uiso 1 calc . . R .
C26 C -0.1290(2) 0.96104(18) 0.21941(16) 0.0370(6) Uani 1 d . . . .
H26 H -0.1868 0.9578 0.2550 0.044 Uiso 1 calc . . R .
C27 C -0.05117(19) 1.00867(16) 0.22570(14) 0.0310(5) Uani 1 d . . . .
H27 H -0.0557 1.0373 0.2659 0.037 Uiso 1 calc . . R .
C28 C 0.54731(17) 0.94622(14) 0.25059(14) 0.0269(4) Uani 1 d . . . .
H28A H 0.5444 1.0084 0.2369 0.032 Uiso 1 calc . . R .
H28B H 0.6114 0.9192 0.2847 0.032 Uiso 1 calc . . R .
C29 C 0.55692(18) 0.92249(15) 0.17162(14) 0.0305(5) Uani 1 d . . . .
H29A H 0.6216 0.9410 0.1444 0.037 Uiso 1 calc . . R .
H29B H 0.5659 0.8599 0.1860 0.037 Uiso 1 calc . . R .
C30 C 0.46567(19) 0.95910(14) 0.11034(13) 0.0292(5) Uani 1 d . . . .
H30A H 0.4811 0.9389 0.0622 0.035 Uiso 1 calc . . R .
H30B H 0.4610 1.0216 0.0915 0.035 Uiso 1 calc . . R .
C31 C 0.32838(19) 0.76708(13) 0.09476(12) 0.0253(4) Uani 1 d . . . .
C32 C 0.2369(2) 0.80809(15) 0.04945(14) 0.0325(5) Uani 1 d . . . .
H32 H 0.1714 0.8097 0.0759 0.039 Uiso 1 calc . . R .
C33 C 0.2414(3) 0.84694(17) -0.03495(15) 0.0438(7) Uani 1 d . . . .
H33 H 0.1790 0.8751 -0.0657 0.053 Uiso 1 calc . . R .
C34 C 0.3359(3) 0.84415(18) -0.07296(15) 0.0507(8) Uani 1 d . . . .
H34 H 0.3390 0.8709 -0.1301 0.061 Uiso 1 calc . . R .
C35 C 0.4268(3) 0.8027(2) -0.02888(17) 0.0495(8) Uani 1 d . . . .
H35 H 0.4918 0.8006 -0.0560 0.059 Uiso 1 calc . . R .
C36 C 0.4239(2) 0.76404(17) 0.05538(15) 0.0362(5) Uani 1 d . . . .
H36 H 0.4866 0.7359 0.0856 0.043 Uiso 1 calc . . R .
C37 C 0.19941(16) 0.69845(13) 0.23378(13) 0.0226(4) Uani 1 d . . . .
C38 C 0.15557(18) 0.64863(14) 0.19509(14) 0.0292(5) Uani 1 d . . . .
H38 H 0.1891 0.6360 0.1495 0.035 Uiso 1 calc . . R .
C39 C 0.06317(19) 0.61768(15) 0.22318(17) 0.0364(6) Uani 1 d . . . .
H39 H 0.0334 0.5840 0.1967 0.044 Uiso 1 calc . . R .
C40 C 0.01398(19) 0.63564(16) 0.28976(18) 0.0405(6) Uani 1 d . . . .
H40 H -0.0493 0.6143 0.3087 0.049 Uiso 1 calc . . R .
C41 C 0.05691(19) 0.68449(17) 0.32844(17) 0.0381(6) Uani 1 d . . . .
H41 H 0.0232 0.6966 0.3742 0.046 Uiso 1 calc . . R .
C42 C 0.14967(17) 0.71624(15) 0.30062(14) 0.0287(5) Uani 1 d . . . .
H42 H 0.1789 0.7500 0.3273 0.034 Uiso 1 calc . . R .
C43 C 0.40892(17) 0.62160(13) 0.23045(12) 0.0226(4) Uani 1 d . . . .
H43A H 0.3753 0.5852 0.2060 0.027 Uiso 1 calc . . R .
H43B H 0.4796 0.6265 0.2072 0.027 Uiso 1 calc . . R .
C44 C 0.49865(15) 0.61106(12) 0.35686(12) 0.0199(4) Uani 1 d . . . .
H44A H 0.5642 0.6067 0.3263 0.024 Uiso 1 calc . . R .
H44B H 0.5121 0.5715 0.4129 0.024 Uiso 1 calc . . R .
C45 C 0.34834(15) 0.53066(12) 0.36347(13) 0.0218(4) Uani 1 d . . . .
C46 C 0.30194(18) 0.47839(14) 0.32922(15) 0.0292(5) Uani 1 d . . . .
H46 H 0.3142 0.4807 0.2739 0.035 Uiso 1 calc . . R .
C47 C 0.23770(19) 0.42294(16) 0.37647(17) 0.0365(6) Uani 1 d . . . .
H47 H 0.2063 0.3879 0.3525 0.044 Uiso 1 calc . . R .
C48 C 0.21853(18) 0.41763(16) 0.45703(17) 0.0362(6) Uani 1 d . . . .
H48 H 0.1751 0.3791 0.4885 0.043 Uiso 1 calc . . R .
C49 C 0.26353(17) 0.46938(15) 0.49122(15) 0.0307(5) Uani 1 d . . . .
H49 H 0.2510 0.4663 0.5467 0.037 Uiso 1 calc . . R .
C50 C 0.32712(17) 0.52599(13) 0.44512(14) 0.0254(4) Uani 1 d . . . .
H50 H 0.3565 0.5619 0.4692 0.030 Uiso 1 calc . . R .
C51 C 0.59973(15) 0.74477(12) 0.37513(12) 0.0186(4) Uani 1 d . . . .
C52 C 0.62327(17) 0.77852(13) 0.43634(13) 0.0237(4) Uani 1 d . . . .
H52 H 0.5715 0.7867 0.4746 0.028 Uiso 1 calc . . R .
C53 C 0.72262(18) 0.80028(15) 0.44153(15) 0.0306(5) Uani 1 d . . . .
H53 H 0.7388 0.8220 0.4841 0.037 Uiso 1 calc . . R .
C54 C 0.79772(18) 0.79043(16) 0.38518(16) 0.0327(5) Uani 1 d . . . .
H54 H 0.8649 0.8063 0.3884 0.039 Uiso 1 calc . . R .
C55 C 0.77487(17) 0.75731(15) 0.32364(15) 0.0286(5) Uani 1 d . . . .
H55 H 0.8266 0.7505 0.2849 0.034 Uiso 1 calc . . R .
C56 C 0.67656(16) 0.73408(13) 0.31861(13) 0.0220(4) Uani 1 d . . . .
H56 H 0.6615 0.7110 0.2768 0.026 Uiso 1 calc . . R .
C57 C 0.41103(15) 0.70518(12) 0.46377(12) 0.0185(4) Uani 1 d . . . .
C58 C 0.30794(16) 0.74164(13) 0.47126(13) 0.0218(4) Uani 1 d . . . .
H58 H 0.2728 0.7849 0.4264 0.026 Uiso 1 calc . . R .
C59 C 0.25693(17) 0.71396(14) 0.54516(13) 0.0257(4) Uani 1 d . . . .
H59 H 0.1866 0.7383 0.5503 0.031 Uiso 1 calc . . R .
C60 C 0.30790(17) 0.65126(14) 0.61104(13) 0.0247(4) Uani 1 d . . . .
H60 H 0.2713 0.6309 0.6601 0.030 Uiso 1 calc . . R .
C61 C 0.41252(16) 0.61803(13) 0.60558(12) 0.0223(4) Uani 1 d . . . .
H61 H 0.4484 0.5768 0.6515 0.027 Uiso 1 calc . . R .
C62 C 0.46431(16) 0.64553(13) 0.53243(12) 0.0207(4) Uani 1 d . . . .
H62 H 0.5361 0.6239 0.5289 0.025 Uiso 1 calc . . R .
B1 B 0.2873(2) 0.43821(18) 0.80908(18) 0.0395(7) Uani 1 d . . D .
F1 F 0.3413(15) 0.3565(7) 0.8310(10) 0.038(2) Uani 0.58(3) d A 1 D U
F2 F 0.2129(13) 0.4584(9) 0.8606(9) 0.090(4) Uani 0.58(3) d A 1 D U
F3 F 0.3500(10) 0.5008(8) 0.7901(11) 0.069(3) Uani 0.58(3) d A 1 D U
F4 F 0.2375(12) 0.4482(8) 0.7338(8) 0.078(3) Uani 0.58(3) d A 1 D U
F1' F 0.3472(19) 0.3595(9) 0.8428(15) 0.040(3) Uani 0.42(3) d A 2 D U
F2' F 0.2445(15) 0.4496(12) 0.8803(8) 0.068(3) Uani 0.42(3) d A 2 D U
F3' F 0.3580(10) 0.4927(8) 0.7769(13) 0.049(3) Uani 0.42(3) d A 2 D U
F4' F 0.2079(10) 0.4338(8) 0.7603(10) 0.070(3) Uani 0.42(3) d A 2 D U
O3 O 1.02466(17) 0.28218(12) 0.40456(14) 0.0506(5) Uani 1 d . . . U
C63 C 0.9467(2) 0.41968(18) 0.4042(2) 0.0444(6) Uani 1 d . . . U
H63A H 0.9382 0.3924 0.4626 0.067 Uiso 1 calc . . GR .
H63B H 0.8785 0.4490 0.3790 0.067 Uiso 1 calc . . GR .
H63C H 0.9958 0.4607 0.3969 0.067 Uiso 1 calc . . GR .
C64 C 0.98899(19) 0.35374(16) 0.36448(19) 0.0389(6) Uani 1 d . . . U
C65 C 0.9872(3) 0.3820(2) 0.2734(2) 0.0555(8) Uani 1 d . . . U
H65A H 1.0364 0.4227 0.2535 0.083 Uiso 1 calc . . GR .
H65B H 0.9162 0.4090 0.2529 0.083 Uiso 1 calc . . GR .
H65C H 1.0079 0.3328 0.2538 0.083 Uiso 1 calc . . GR .
O4 O 0.8394(2) 0.2427(2) 0.1875(2) 0.0889(10) Uani 1 d . . . U
C66 C 0.7766(5) 0.3605(3) 0.0749(3) 0.1014(18) Uani 1 d . . . U
H66A H 0.7654 0.4173 0.0812 0.152 Uiso 1 calc . . GR .
H66B H 0.7236 0.3568 0.0366 0.152 Uiso 1 calc . . GR .
H66C H 0.8468 0.3496 0.0536 0.152 Uiso 1 calc . . GR .
C67 C 0.7675(2) 0.2968(2) 0.1549(2) 0.0503(7) Uani 1 d . . . U
C68 C 0.6639(3) 0.2999(3) 0.1930(2) 0.0646(9) Uani 1 d . . . U
H68A H 0.6667 0.2541 0.2448 0.097 Uiso 1 calc . . GR .
H68B H 0.6112 0.2929 0.1563 0.097 Uiso 1 calc . . GR .
H68C H 0.6448 0.3546 0.2031 0.097 Uiso 1 calc . . GR .
O5 O 0.2400(6) 0.4740(4) 0.1341(4) 0.0949(16) Uani 0.50 d B 1 D U
C69 C 0.3879(9) 0.3996(8) 0.0745(7) 0.117(2) Uani 0.50 d B 1 D U
H69A H 0.4131 0.4518 0.0422 0.175 Uiso 0.50 d B 1 R .
H69B H 0.3862 0.3621 0.0407 0.175 Uiso 0.50 d B 1 R .
H69C H 0.4352 0.3709 0.1218 0.175 Uiso 0.50 d B 1 R .
C70 C 0.2774(8) 0.4211(6) 0.1041(6) 0.104(2) Uani 0.50 d B 1 D U
C71 C 0.2183(10) 0.3604(6) 0.0892(6) 0.0973(19) Uani 0.50 d B 1 D U
H71A H 0.2234 0.3101 0.1375 0.146 Uiso 0.50 d B 1 R .
H71B H 0.2461 0.3439 0.0419 0.146 Uiso 0.50 d B 1 R .
H71C H 0.1446 0.3862 0.0784 0.146 Uiso 0.50 d B 1 R .
O6 O 0.1043(11) 0.4531(8) 0.0608(8) 0.088(3) Uani 0.25 d C 2 . U
H6A H 0.0443 0.4620 0.0350 0.132 Uiso 0.25 d C 2 R .
H6B H 0.1380 0.4957 0.0398 0.132 Uiso 0.25 d C 2 R .


_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 2.2418(5) . ?
Ni1 S2 2.2830(6) . ?
Ni1 P3 2.1985(6) . ?
Ni1 P4 2.1831(6) . ?
Ni1 O2 2.3400(15) . ?
Fe1 S1 2.2967(6) . ?
Fe1 S2 2.3013(6) . ?
Fe1 P1 2.2297(6) . ?
Fe1 P2 2.2150(6) . ?
Fe1 O2 1.9902(15) . ?
Fe1 C1 1.764(2) . ?
S1 C28 1.837(2) . ?
S2 C30 1.834(2) . ?
P1 C2 1.825(2) . ?
P1 C8 1.818(2) . ?
P1 C14 1.816(2) . ?
P2 C15 1.826(2) . ?
P2 C16 1.826(2) . ?
P2 C22 1.823(2) . ?
P3 C31 1.819(2) . ?
P3 C37 1.822(2) . ?
P3 C43 1.861(2) . ?
P4 C44 1.874(2) . ?
P4 C51 1.824(2) . ?
P4 C57 1.814(2) . ?
O1 C1 1.138(3) . ?
O2 H2 0.8245 . ?
N1 C43 1.448(3) . ?
N1 C44 1.445(3) . ?
N1 C45 1.409(3) . ?
C2 C3 1.411(3) . ?
C2 C7 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 C13 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.328(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 C21 1.398(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(3) . ?
C22 C27 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(3) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.524(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.394(3) . ?
C31 C36 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(3) . ?
C37 C42 1.392(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(3) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.399(3) . ?
C45 C50 1.404(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.396(3) . ?
C51 C56 1.401(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.394(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.397(3) . ?
C57 C62 1.406(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.397(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.392(3) . ?
C62 H62 0.9500 . ?
B1 F1 1.383(7) . ?
B1 F2 1.364(7) . ?
B1 F3 1.375(8) . ?
B1 F4 1.411(7) . ?
B1 F1' 1.386(8) . ?
B1 F2' 1.384(7) . ?
B1 F3' 1.373(8) . ?
B1 F4' 1.362(8) . ?
O3 C64 1.212(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.498(4) . ?
C64 C65 1.491(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O4 C67 1.207(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.475(6) . ?
C67 C68 1.474(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O5 C70 1.193(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9799 . ?
C69 C70 1.530(9) . ?
C70 C71 1.441(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9799 . ?
O6 H71C 1.1150 . ?
O6 H6A 0.8700 . ?
O6 H6B 0.8700 . ?

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 82.56(2) . . ?
S1 Ni1 O2 74.14(4) . . ?
S2 Ni1 O2 74.77(4) . . ?
P3 Ni1 S1 175.34(2) . . ?
P3 Ni1 S2 93.42(2) . . ?
P3 Ni1 O2 107.15(4) . . ?
P4 Ni1 S1 87.34(2) . . ?
P4 Ni1 S2 161.11(2) . . ?
P4 Ni1 P3 95.86(2) . . ?
P4 Ni1 O2 117.69(4) . . ?
S1 Fe1 S2 80.97(2) . . ?
P1 Fe1 S1 95.56(2) . . ?
P1 Fe1 S2 175.16(2) . . ?
P2 Fe1 S1 174.64(2) . . ?
P2 Fe1 S2 97.16(2) . . ?
P2 Fe1 P1 85.99(2) . . ?
O2 Fe1 S1 79.91(5) . . ?
O2 Fe1 S2 81.36(4) . . ?
O2 Fe1 P1 94.74(4) . . ?
O2 Fe1 P2 94.86(5) . . ?
C1 Fe1 S1 94.49(7) . . ?
C1 Fe1 S2 95.59(6) . . ?
C1 Fe1 P1 88.03(6) . . ?
C1 Fe1 P2 90.69(7) . . ?
C1 Fe1 O2 173.95(8) . . ?
Ni1 S1 Fe1 84.353(19) . . ?
C28 S1 Ni1 104.76(8) . . ?
C28 S1 Fe1 107.88(8) . . ?
Ni1 S2 Fe1 83.330(19) . . ?
C30 S2 Ni1 104.07(8) . . ?
C30 S2 Fe1 108.60(8) . . ?
C2 P1 Fe1 121.96(7) . . ?
C8 P1 Fe1 112.21(7) . . ?
C8 P1 C2 106.59(10) . . ?
C14 P1 Fe1 108.54(7) . . ?
C14 P1 C2 101.57(9) . . ?
C14 P1 C8 104.14(10) . . ?
C15 P2 Fe1 108.70(7) . . ?
C15 P2 C16 101.85(10) . . ?
C16 P2 Fe1 120.69(7) . . ?
C22 P2 Fe1 117.42(7) . . ?
C22 P2 C15 103.54(10) . . ?
C22 P2 C16 102.36(9) . . ?
C31 P3 Ni1 112.96(7) . . ?
C31 P3 C37 106.40(10) . . ?
C31 P3 C43 103.46(10) . . ?
C37 P3 Ni1 115.57(7) . . ?
C37 P3 C43 99.88(10) . . ?
C43 P3 Ni1 116.97(7) . . ?
C44 P4 Ni1 118.02(7) . . ?
C51 P4 Ni1 112.47(6) . . ?
C51 P4 C44 100.88(9) . . ?
C57 P4 Ni1 115.83(7) . . ?
C57 P4 C44 102.51(9) . . ?
C57 P4 C51 105.28(9) . . ?
Ni1 O2 H2 77.0 . . ?
Fe1 O2 Ni1 89.08(6) . . ?
Fe1 O2 H2 99.2 . . ?
C44 N1 C43 114.44(16) . . ?
C45 N1 C43 122.97(17) . . ?
C45 N1 C44 122.33(17) . . ?
O1 C1 Fe1 177.85(19) . . ?
C3 C2 P1 117.42(16) . . ?
C7 C2 P1 123.92(17) . . ?
C7 C2 C3 118.6(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.2(2) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 P1 119.13(17) . . ?
C9 C8 C13 118.9(2) . . ?
C13 C8 P1 121.27(17) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 H13 119.9 . . ?
P1 C14 H14 121.1 . . ?
C15 C14 P1 117.80(15) . . ?
C15 C14 H14 121.1 . . ?
P2 C15 H15 121.0 . . ?
C14 C15 P2 117.92(16) . . ?
C14 C15 H15 121.0 . . ?
C17 C16 P2 121.39(16) . . ?
C17 C16 C21 119.24(19) . . ?
C21 C16 P2 119.32(16) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 119.9(2) . . ?
C20 C21 H21 120.0 . . ?
C23 C22 P2 118.94(16) . . ?
C27 C22 P2 121.44(17) . . ?
C27 C22 C23 119.6(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 119.9(2) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
S1 C28 H28A 108.6 . . ?
S1 C28 H28B 108.6 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 S1 114.86(16) . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C28 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C30 C29 C28 116.36(19) . . ?
C30 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
S2 C30 H30A 108.5 . . ?
S2 C30 H30B 108.5 . . ?
C29 C30 S2 114.97(15) . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 P3 121.35(18) . . ?
C36 C31 P3 118.68(19) . . ?
C36 C31 C32 119.5(2) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(2) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.5(3) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 P3 120.42(17) . . ?
C42 C37 P3 119.74(17) . . ?
C42 C37 C38 119.4(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 120.0(2) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
P3 C43 H43A 109.8 . . ?
P3 C43 H43B 109.8 . . ?
N1 C43 P3 109.58(14) . . ?
N1 C43 H43A 109.8 . . ?
N1 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
P4 C44 H44A 108.4 . . ?
P4 C44 H44B 108.4 . . ?
N1 C44 P4 115.50(14) . . ?
N1 C44 H44A 108.4 . . ?
N1 C44 H44B 108.4 . . ?
H44A C44 H44B 107.5 . . ?
C46 C45 N1 120.7(2) . . ?
C46 C45 C50 118.2(2) . . ?
C50 C45 N1 121.02(19) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(2) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.7(2) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 120.6 . . ?
C47 C48 C49 118.9(2) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(2) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.8(2) . . ?
C49 C50 H50 119.6 . . ?
C52 C51 P4 120.83(15) . . ?
C52 C51 C56 119.24(19) . . ?
C56 C51 P4 119.78(15) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 119.9(2) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(2) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.1(2) . . ?
C55 C56 H56 120.0 . . ?
C58 C57 P4 120.08(15) . . ?
C58 C57 C62 119.39(18) . . ?
C62 C57 P4 119.81(15) . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.52(19) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.62(19) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.21(19) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.59(19) . . ?
C62 C61 H61 120.2 . . ?
C57 C62 H62 119.8 . . ?
C61 C62 C57 120.43(18) . . ?
C61 C62 H62 119.8 . . ?
F1 B1 F4 104.3(8) . . ?
F1 B1 F1' 9.9(18) . . ?
F1 B1 F2' 105.9(11) . . ?
F2 B1 F1 118.2(10) . . ?
F2 B1 F3 106.8(9) . . ?
F2 B1 F4 108.3(6) . . ?
F2 B1 F1' 113.0(13) . . ?
F2 B1 F2' 21.4(10) . . ?
F2 B1 F3' 119.3(10) . . ?
F3 B1 F1 114.6(12) . . ?
F3 B1 F4 103.4(10) . . ?
F3 B1 F1' 110.4(14) . . ?
F3 B1 F2' 99.3(10) . . ?
F1' B1 F4 114.2(12) . . ?
F2' B1 F4 129.6(7) . . ?
F2' B1 F1' 98.4(15) . . ?
F3' B1 F1 107.8(11) . . ?
F3' B1 F3 12.8(14) . . ?
F3' B1 F4 95.5(10) . . ?
F3' B1 F1' 105.5(14) . . ?
F3' B1 F2' 112.0(12) . . ?
F4' B1 F1 102.5(10) . . ?
F4' B1 F2 88.1(7) . . ?
F4' B1 F3 124.8(9) . . ?
F4' B1 F4 25.1(5) . . ?
F4' B1 F1' 111.4(14) . . ?
F4' B1 F2' 108.4(8) . . ?
F4' B1 F3' 119.1(10) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
O3 C64 C63 121.5(3) . . ?
O3 C64 C65 122.3(3) . . ?
C65 C64 C63 116.2(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
O4 C67 C66 122.8(4) . . ?
O4 C67 C68 120.5(4) . . ?
C68 C67 C66 116.7(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.4 . . ?
O5 C70 C69 132.1(9) . . ?
O5 C70 C71 122.7(9) . . ?
C71 C70 C69 105.2(8) . . ?
C70 C71 H71A 109.6 . . ?
C70 C71 H71B 109.8 . . ?
C70 C71 H71C 109.0 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H71C O6 H6A 114.8 . . ?
H71C O6 H6B 121.8 . . ?
H6A O6 H6B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C28 C29 17.39(17) . . . . ?
Ni1 S2 C30 C29 -17.87(18) . . . . ?
Ni1 P3 C31 C32 -96.11(18) . . . . ?
Ni1 P3 C31 C36 76.38(19) . . . . ?
Ni1 P3 C37 C38 173.71(14) . . . . ?
Ni1 P3 C37 C42 -14.14(19) . . . . ?
Ni1 P3 C43 N1 53.67(16) . . . . ?
Ni1 P4 C44 N1 -35.28(17) . . . . ?
Ni1 P4 C51 C52 102.13(16) . . . . ?
Ni1 P4 C51 C56 -73.47(17) . . . . ?
Ni1 P4 C57 C58 10.94(19) . . . . ?
Ni1 P4 C57 C62 -178.82(14) . . . . ?
Fe1 S1 C28 C29 -71.35(17) . . . . ?
Fe1 S2 C30 C29 69.73(17) . . . . ?
Fe1 P1 C2 C3 -48.89(19) . . . . ?
Fe1 P1 C2 C7 132.67(18) . . . . ?
Fe1 P1 C8 C9 -70.04(18) . . . . ?
Fe1 P1 C8 C13 100.04(18) . . . . ?
Fe1 P1 C14 C15 9.36(18) . . . . ?
Fe1 P2 C15 C14 -4.61(18) . . . . ?
Fe1 P2 C16 C17 13.3(2) . . . . ?
Fe1 P2 C16 C21 -164.26(14) . . . . ?
Fe1 P2 C22 C23 -77.72(18) . . . . ?
Fe1 P2 C22 C27 100.41(19) . . . . ?
S1 Ni1 S2 Fe1 -39.265(18) . . . . ?
S1 Ni1 S2 C30 68.30(8) . . . . ?
S1 Ni1 P3 C31 -8.2(3) . . . . ?
S1 Ni1 P3 C37 -131.1(3) . . . . ?
S1 Ni1 P3 C43 111.7(3) . . . . ?
S1 Ni1 P4 C44 -163.46(7) . . . . ?
S1 Ni1 P4 C51 -46.62(7) . . . . ?
S1 Ni1 P4 C57 74.51(7) . . . . ?
S1 Ni1 O2 Fe1 43.65(4) . . . . ?
S1 Fe1 S2 Ni1 38.336(18) . . . . ?
S1 Fe1 S2 C30 -64.31(8) . . . . ?
S1 Fe1 P1 C2 -66.66(8) . . . . ?
S1 Fe1 P1 C8 61.52(8) . . . . ?
S1 Fe1 P1 C14 176.05(7) . . . . ?
S1 Fe1 P2 C15 114.8(2) . . . . ?
S1 Fe1 P2 C16 -128.2(2) . . . . ?
S1 Fe1 P2 C22 -2.2(3) . . . . ?
S1 Fe1 O2 Ni1 -41.17(3) . . . . ?
S1 Fe1 C1 O1 -34(5) . . . . ?
S1 C28 C29 C30 59.0(2) . . . . ?
S2 Ni1 S1 Fe1 39.269(18) . . . . ?
S2 Ni1 S1 C28 -67.77(8) . . . . ?
S2 Ni1 P3 C31 22.01(9) . . . . ?
S2 Ni1 P3 C37 -100.85(7) . . . . ?
S2 Ni1 P3 C43 141.95(8) . . . . ?
S2 Ni1 P4 C44 -105.90(9) . . . . ?
S2 Ni1 P4 C51 10.95(10) . . . . ?
S2 Ni1 P4 C57 132.08(9) . . . . ?
S2 Ni1 O2 Fe1 -42.78(4) . . . . ?
S2 Fe1 S1 Ni1 -39.082(18) . . . . ?
S2 Fe1 S1 C28 64.63(8) . . . . ?
S2 Fe1 P1 C2 -22.6(3) . . . . ?
S2 Fe1 P1 C8 105.6(3) . . . . ?
S2 Fe1 P1 C14 -139.8(3) . . . . ?
S2 Fe1 P2 C15 -175.90(7) . . . . ?
S2 Fe1 P2 C16 -58.96(8) . . . . ?
S2 Fe1 P2 C22 67.09(8) . . . . ?
S2 Fe1 O2 Ni1 41.12(3) . . . . ?
S2 Fe1 C1 O1 -116(5) . . . . ?
P1 Fe1 S1 Ni1 137.505(19) . . . . ?
P1 Fe1 S1 C28 -118.78(8) . . . . ?
P1 Fe1 S2 Ni1 -6.2(3) . . . . ?
P1 Fe1 S2 C30 -108.9(3) . . . . ?
P1 Fe1 P2 C15 7.80(7) . . . . ?
P1 Fe1 P2 C16 124.74(8) . . . . ?
P1 Fe1 P2 C22 -109.21(8) . . . . ?
P1 Fe1 O2 Ni1 -135.99(4) . . . . ?
P1 Fe1 C1 O1 61(5) . . . . ?
P1 C2 C3 C4 -178.15(18) . . . . ?
P1 C2 C7 C6 179.82(19) . . . . ?
P1 C8 C9 C10 169.41(18) . . . . ?
P1 C8 C13 C12 -168.63(19) . . . . ?
P1 C14 C15 P2 -3.1(2) . . . . ?
P2 Fe1 S1 Ni1 30.9(2) . . . . ?
P2 Fe1 S1 C28 134.6(2) . . . . ?
P2 Fe1 S2 Ni1 -136.59(2) . . . . ?
P2 Fe1 S2 C30 120.77(8) . . . . ?
P2 Fe1 P1 C2 108.19(8) . . . . ?
P2 Fe1 P1 C8 -123.63(8) . . . . ?
P2 Fe1 P1 C14 -9.10(7) . . . . ?
P2 Fe1 O2 Ni1 137.64(4) . . . . ?
P2 Fe1 C1 O1 147(5) . . . . ?
P2 C16 C17 C18 -176.06(17) . . . . ?
P2 C16 C21 C20 176.45(18) . . . . ?
P2 C22 C23 C24 178.76(19) . . . . ?
P2 C22 C27 C26 -178.9(2) . . . . ?
P3 Ni1 S1 Fe1 69.7(3) . . . . ?
P3 Ni1 S1 C28 -37.3(3) . . . . ?
P3 Ni1 S2 Fe1 143.10(2) . . . . ?
P3 Ni1 S2 C30 -109.34(8) . . . . ?
P3 Ni1 P4 C44 13.15(7) . . . . ?
P3 Ni1 P4 C51 129.99(7) . . . . ?
P3 Ni1 P4 C57 -108.88(7) . . . . ?
P3 Ni1 O2 Fe1 -131.68(4) . . . . ?
P3 C31 C32 C33 171.57(18) . . . . ?
P3 C31 C36 C35 -172.11(19) . . . . ?
P3 C37 C38 C39 172.40(17) . . . . ?
P3 C37 C42 C41 -172.25(18) . . . . ?
P4 Ni1 S1 Fe1 -156.730(19) . . . . ?
P4 Ni1 S1 C28 96.23(8) . . . . ?
P4 Ni1 S2 Fe1 -97.51(6) . . . . ?
P4 Ni1 S2 C30 10.05(11) . . . . ?
P4 Ni1 P3 C31 -141.51(9) . . . . ?
P4 Ni1 P3 C37 95.62(7) . . . . ?
P4 Ni1 P3 C43 -21.57(8) . . . . ?
P4 Ni1 O2 Fe1 121.90(4) . . . . ?
P4 C51 C52 C53 -176.40(17) . . . . ?
P4 C51 C56 C55 175.42(16) . . . . ?
P4 C57 C58 C59 165.79(17) . . . . ?
P4 C57 C62 C61 -165.36(16) . . . . ?
O2 Ni1 S1 Fe1 -36.94(4) . . . . ?
O2 Ni1 S1 C28 -143.98(9) . . . . ?
O2 Ni1 S2 Fe1 36.25(4) . . . . ?
O2 Ni1 S2 C30 143.81(9) . . . . ?
O2 Ni1 P3 C31 97.12(9) . . . . ?
O2 Ni1 P3 C37 -25.75(8) . . . . ?
O2 Ni1 P3 C43 -142.94(8) . . . . ?
O2 Ni1 P4 C44 126.01(8) . . . . ?
O2 Ni1 P4 C51 -117.14(8) . . . . ?
O2 Ni1 P4 C57 3.99(9) . . . . ?
O2 Fe1 S1 Ni1 43.66(4) . . . . ?
O2 Fe1 S1 C28 147.38(9) . . . . ?
O2 Fe1 S2 Ni1 -42.73(5) . . . . ?
O2 Fe1 S2 C30 -145.37(9) . . . . ?
O2 Fe1 P1 C2 13.63(9) . . . . ?
O2 Fe1 P1 C8 141.81(9) . . . . ?
O2 Fe1 P1 C14 -103.66(8) . . . . ?
O2 Fe1 P2 C15 102.23(8) . . . . ?
O2 Fe1 P2 C16 -140.83(9) . . . . ?
O2 Fe1 P2 C22 -14.78(9) . . . . ?
O2 Fe1 C1 O1 -56(5) . . . . ?
N1 C45 C46 C47 176.4(2) . . . . ?
N1 C45 C50 C49 -175.70(19) . . . . ?
C1 Fe1 S1 Ni1 -134.04(6) . . . . ?
C1 Fe1 S1 C28 -30.32(10) . . . . ?
C1 Fe1 S2 Ni1 132.01(7) . . . . ?
C1 Fe1 S2 C30 29.37(10) . . . . ?
C1 Fe1 P1 C2 -160.98(10) . . . . ?
C1 Fe1 P1 C8 -32.81(10) . . . . ?
C1 Fe1 P1 C14 81.73(10) . . . . ?
C1 Fe1 P2 C15 -80.18(9) . . . . ?
C1 Fe1 P2 C16 36.76(10) . . . . ?
C1 Fe1 P2 C22 162.81(10) . . . . ?
C1 Fe1 O2 Ni1 -18.9(7) . . . . ?
C2 P1 C8 C9 65.86(19) . . . . ?
C2 P1 C8 C13 -124.06(18) . . . . ?
C2 P1 C14 C15 -120.32(17) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C3 C2 C7 C6 1.4(3) . . . . ?
C3 C4 C5 C6 2.0(4) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C5 C6 C7 C2 -1.5(4) . . . . ?
C7 C2 C3 C4 0.4(3) . . . . ?
C8 P1 C2 C3 -179.48(17) . . . . ?
C8 P1 C2 C7 2.1(2) . . . . ?
C8 P1 C14 C15 129.07(17) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C8 C13 C12 1.5(3) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C11 C12 C13 C8 -0.5(4) . . . . ?
C13 C8 C9 C10 -0.9(3) . . . . ?
C14 P1 C2 C3 71.79(18) . . . . ?
C14 P1 C2 C7 -106.7(2) . . . . ?
C14 P1 C8 C9 172.76(17) . . . . ?
C14 P1 C8 C13 -17.2(2) . . . . ?
C15 P2 C16 C17 133.66(18) . . . . ?
C15 P2 C16 C21 -43.89(19) . . . . ?
C15 P2 C22 C23 162.51(18) . . . . ?
C15 P2 C22 C27 -19.4(2) . . . . ?
C16 P2 C15 C14 -133.04(17) . . . . ?
C16 P2 C22 C23 56.90(19) . . . . ?
C16 P2 C22 C27 -124.97(19) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C16 C21 C20 -1.2(3) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 C16 0.1(4) . . . . ?
C21 C16 C17 C18 1.5(3) . . . . ?
C22 P2 C15 C14 120.96(17) . . . . ?
C22 P2 C16 C17 -119.43(18) . . . . ?
C22 P2 C16 C21 63.03(19) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C22 C27 C26 -0.8(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C22 0.6(4) . . . . ?
C27 C22 C23 C24 0.6(3) . . . . ?
C28 C29 C30 S2 -58.0(2) . . . . ?
C31 P3 C37 C38 47.43(19) . . . . ?
C31 P3 C37 C42 -140.41(17) . . . . ?
C31 P3 C43 N1 178.55(14) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C32 C31 C36 C35 0.5(3) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C33 C34 C35 C36 -0.9(4) . . . . ?
C34 C35 C36 C31 0.3(4) . . . . ?
C36 C31 C32 C33 -0.9(3) . . . . ?
C37 P3 C31 C32 31.7(2) . . . . ?
C37 P3 C31 C36 -155.79(18) . . . . ?
C37 P3 C43 N1 -71.80(15) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C37 C42 C41 0.0(3) . . . . ?
C38 C39 C40 C41 0.0(4) . . . . ?
C39 C40 C41 C42 0.2(4) . . . . ?
C40 C41 C42 C37 -0.2(4) . . . . ?
C42 C37 C38 C39 0.2(3) . . . . ?
C43 P3 C31 C32 136.46(18) . . . . ?
C43 P3 C31 C36 -51.1(2) . . . . ?
C43 P3 C37 C38 -59.87(18) . . . . ?
C43 P3 C37 C42 112.28(18) . . . . ?
C43 N1 C44 P4 73.2(2) . . . . ?
C43 N1 C45 C46 32.1(3) . . . . ?
C43 N1 C45 C50 -150.77(19) . . . . ?
C44 P4 C51 C52 -131.20(17) . . . . ?
C44 P4 C51 C56 53.20(18) . . . . ?
C44 P4 C57 C58 -119.00(17) . . . . ?
C44 P4 C57 C62 51.23(18) . . . . ?
C44 N1 C43 P3 -81.95(18) . . . . ?
C44 N1 C45 C46 -154.04(19) . . . . ?
C44 N1 C45 C50 23.1(3) . . . . ?
C45 N1 C43 P3 92.3(2) . . . . ?
C45 N1 C44 P4 -101.14(19) . . . . ?
C45 C46 C47 C48 -0.3(4) . . . . ?
C46 C45 C50 C49 1.5(3) . . . . ?
C46 C47 C48 C49 0.7(4) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C48 C49 C50 C45 -1.1(3) . . . . ?
C50 C45 C46 C47 -0.8(3) . . . . ?
C51 P4 C44 N1 -158.18(15) . . . . ?
C51 P4 C57 C58 135.86(16) . . . . ?
C51 P4 C57 C62 -53.90(18) . . . . ?
C51 C52 C53 C54 1.5(3) . . . . ?
C52 C51 C56 C55 -0.3(3) . . . . ?
C52 C53 C54 C55 -1.1(4) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C54 C55 C56 C51 0.6(3) . . . . ?
C56 C51 C52 C53 -0.8(3) . . . . ?
C57 P4 C44 N1 93.31(16) . . . . ?
C57 P4 C51 C52 -24.86(19) . . . . ?
C57 P4 C51 C56 159.53(16) . . . . ?
C57 C58 C59 C60 0.5(3) . . . . ?
C58 C57 C62 C61 4.9(3) . . . . ?
C58 C59 C60 C61 3.2(3) . . . . ?
C59 C60 C61 C62 -2.8(3) . . . . ?
C60 C61 C62 C57 -1.3(3) . . . . ?
C62 C57 C58 C59 -4.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
