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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_cofe2co
_database_code_depnum_ccdc_archive 'CCDC 1521064'
_audit_update_record             
;
2016-12-06 deposited with the CCDC.
2017-02-02 downloaded from the CCDC.
;
_audit_creation_date             2016-02-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H23 Co Fe N3 O3 S2, C H2 Cl2, B F4'
_chemical_formula_sum            'C17 H25 B Cl2 Co F4 Fe N3 O3 S2'
_chemical_formula_weight         656.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 '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                   7.592(2)
_cell_length_b                   12.668(3)
_cell_length_c                   13.662(4)
_cell_angle_alpha                73.506(3)
_cell_angle_beta                 75.942(3)
_cell_angle_gamma                83.232(3)
_cell_volume                     1220.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4883
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.530
_cell_measurement_theta_min      2.603
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0727 before and 0.0358 after correction.
The Ratio of minimum to maximum transmission is 0.7142.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10561
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         1.594
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4337
_reflns_number_total             5441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.034
_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)+(0.0420P)²+0.5891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Co1-N3A \\sim Co1-N3
 with sigma of 0.02
 O1-N3 \\sim O1A-N3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Co1 \\sim N3 \\sim N3A \\sim O1A \\sim O1: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 Co1, N3, N3A, O1A, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1A)=Sof(N3A)=1-FVAR(1)
 Sof(O1)=Sof(N3)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C1S(H1SA,H1SB)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.44554(4) 0.77673(3) 0.52365(2) 0.01556(9) Uani 1 1 d D U . . .
Fe1 Fe 0.30555(5) 0.66869(3) 0.82856(3) 0.01975(10) Uani 1 1 d . . . . .
S1 S 0.50592(9) 0.75910(5) 0.68210(5) 0.02186(15) Uani 1 1 d . . . . .
S2 S 0.23770(9) 0.91319(5) 0.53110(5) 0.02251(15) Uani 1 1 d . . . . .
O1 O 0.2183(5) 0.6387(3) 0.5167(3) 0.0316(11) Uani 0.645(7) 1 d D U P A 1
O2 O 0.3652(3) 0.45572(18) 0.78024(19) 0.0438(6) Uani 1 1 d . . . . .
O3 O 0.5763(3) 0.61494(17) 0.95823(16) 0.0336(5) Uani 1 1 d . . . . .
N1 N 0.6837(3) 0.70095(17) 0.48438(16) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.4778(3) 0.82143(16) 0.37018(15) 0.0164(4) Uani 1 1 d . . . . .
N3 N 0.3111(16) 0.6583(10) 0.5647(8) 0.025(2) Uani 0.645(7) 1 d D U P A 1
C1 C 0.7170(4) 0.6708(3) 0.6642(2) 0.0291(6) Uani 1 1 d . . . . .
H1A H 0.8235 0.7160 0.6480 0.035 Uiso 1 1 calc R . . . .
H1B H 0.7198 0.6129 0.7302 0.035 Uiso 1 1 calc R . . . .
C2 C 0.7293(4) 0.6172(2) 0.5768(2) 0.0257(6) Uani 1 1 d . . . . .
H2A H 0.8539 0.5849 0.5577 0.031 Uiso 1 1 calc R . . . .
H2B H 0.6438 0.5572 0.6004 0.031 Uiso 1 1 calc R . . . .
C3 C 0.8231(3) 0.7862(2) 0.4408(2) 0.0224(5) Uani 1 1 d . . . . .
H3A H 0.9458 0.7490 0.4364 0.027 Uiso 1 1 calc R . . . .
H3B H 0.8085 0.8334 0.4892 0.027 Uiso 1 1 calc R . . . .
C4 C 0.8083(3) 0.8582(2) 0.3334(2) 0.0225(5) Uani 1 1 d . . . . .
H4A H 0.8921 0.9189 0.3128 0.027 Uiso 1 1 calc R . . . .
H4B H 0.8475 0.8137 0.2821 0.027 Uiso 1 1 calc R . . . .
C5 C 0.6177(3) 0.9071(2) 0.3284(2) 0.0203(5) Uani 1 1 d . . . . .
H5A H 0.5869 0.9625 0.3694 0.024 Uiso 1 1 calc R . . . .
H5B H 0.6142 0.9455 0.2548 0.024 Uiso 1 1 calc R . . . .
C6 C 0.6686(3) 0.6477(2) 0.4010(2) 0.0221(5) Uani 1 1 d . . . . .
H6A H 0.6166 0.5746 0.4343 0.027 Uiso 1 1 calc R . . . .
H6B H 0.7909 0.6369 0.3577 0.027 Uiso 1 1 calc R . . . .
C7 C 0.5456(3) 0.7217(2) 0.3311(2) 0.0197(5) Uani 1 1 d . . . . .
H7A H 0.6153 0.7444 0.2578 0.024 Uiso 1 1 calc R . . . .
H7B H 0.4416 0.6803 0.3330 0.024 Uiso 1 1 calc R . . . .
C8 C 0.3041(3) 0.8697(2) 0.33953(19) 0.0198(5) Uani 1 1 d . . . . .
H8A H 0.2149 0.8118 0.3610 0.024 Uiso 1 1 calc R . . . .
H8B H 0.3258 0.8996 0.2626 0.024 Uiso 1 1 calc R . . . .
C9 C 0.2297(3) 0.9609(2) 0.39218(19) 0.0206(5) Uani 1 1 d . . . . .
H9A H 0.1027 0.9821 0.3853 0.025 Uiso 1 1 calc R . . . .
H9B H 0.3030 1.0265 0.3579 0.025 Uiso 1 1 calc R . . . .
C10 C 0.3454(4) 0.5398(2) 0.7972(2) 0.0277(6) Uani 1 1 d . . . . .
C11 C 0.4732(4) 0.6366(2) 0.9067(2) 0.0244(6) Uani 1 1 d . . . . .
C12 C 0.0247(4) 0.6514(2) 0.8565(2) 0.0295(6) Uani 1 1 d . . . . .
H12 H -0.0300 0.5921 0.8474 0.035 Uiso 1 1 calc R . . . .
C13 C 0.0731(3) 0.7511(2) 0.7794(2) 0.0280(6) Uani 1 1 d . . . . .
H13 H 0.0588 0.7700 0.7092 0.034 Uiso 1 1 calc R . . . .
C14 C 0.1469(4) 0.8177(2) 0.8260(2) 0.0297(6) Uani 1 1 d . . . . .
H14 H 0.1894 0.8895 0.7924 0.036 Uiso 1 1 calc R . . . .
C15 C 0.1461(4) 0.7589(2) 0.9303(2) 0.0299(6) Uani 1 1 d . . . . .
H15 H 0.1878 0.7840 0.9795 0.036 Uiso 1 1 calc R . . . .
C16 C 0.0717(4) 0.6553(2) 0.9490(2) 0.0296(6) Uani 1 1 d . . . . .
H16 H 0.0564 0.5986 1.0127 0.035 Uiso 1 1 calc R . . . .
Cl1 Cl 0.63657(13) 0.88073(7) 0.88004(7) 0.0475(2) Uani 1 1 d . . . . .
Cl2 Cl 0.78506(14) 0.94666(9) 1.02979(8) 0.0625(3) Uani 1 1 d . . . . .
C1S C 0.6556(5) 0.8515(3) 1.0114(3) 0.0476(9) Uani 1 1 d . . . . .
H1SA H 0.5326 0.8526 1.0570 0.057 Uiso 1 1 calc R . . . .
H1SB H 0.7128 0.7766 1.0322 0.057 Uiso 1 1 calc R . . . .
F1 F 1.0099(2) 0.31645(18) 0.82054(14) 0.0463(5) Uani 1 1 d . . . . .
F2 F 0.8516(2) 0.37627(15) 0.69151(13) 0.0380(4) Uani 1 1 d . . . . .
F3 F 0.7727(3) 0.43969(16) 0.83785(15) 0.0487(5) Uani 1 1 d . . . . .
F4 F 0.7241(3) 0.26410(17) 0.84822(15) 0.0539(5) Uani 1 1 d . . . . .
B1 B 0.8385(4) 0.3496(3) 0.7990(2) 0.0270(7) Uani 1 1 d . . . . .
O1A O 0.1848(8) 0.6315(5) 0.6037(5) 0.030(2) Uani 0.355(7) 1 d D U P A 2
N3A N 0.311(3) 0.6630(18) 0.5392(15) 0.025(4) Uani 0.355(7) 1 d D U 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
Co1 S1 2.2648(9) . ?
Co1 S2 2.2062(8) . ?
Co1 N1 1.972(2) . ?
Co1 N2 1.971(2) . ?
Co1 N3 1.792(7) . ?
Co1 N3A 1.797(12) . ?
Fe1 S1 2.2935(8) . ?
Fe1 C10 1.778(3) . ?
Fe1 C11 1.793(3) . ?
Fe1 C12 2.099(3) . ?
Fe1 C13 2.097(3) . ?
Fe1 C14 2.112(3) . ?
Fe1 C15 2.113(3) . ?
Fe1 C16 2.093(3) . ?
S1 C1 1.850(3) . ?
S2 C9 1.835(3) . ?
O1 N3 1.161(10) . ?
O2 C10 1.138(3) . ?
O3 C11 1.137(3) . ?
N1 C2 1.485(3) . ?
N1 C3 1.497(3) . ?
N1 C6 1.511(3) . ?
N2 C5 1.502(3) . ?
N2 C7 1.497(3) . ?
N2 C8 1.490(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.513(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.515(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.543(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.416(4) . ?
C12 C16 1.409(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.421(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.407(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.422(4) . ?
C16 H16 0.9500 . ?
Cl1 C1S 1.764(3) . ?
Cl2 C1S 1.747(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
F1 B1 1.394(4) . ?
F2 B1 1.391(3) . ?
F3 B1 1.384(4) . ?
F4 B1 1.380(4) . ?
O1A N3A 1.156(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Co1 S1 95.94(3) . . ?
N1 Co1 S1 88.50(7) . . ?
N1 Co1 S2 158.94(6) . . ?
N2 Co1 S1 158.45(6) . . ?
N2 Co1 S2 88.42(6) . . ?
N2 Co1 N1 80.37(8) . . ?
N3 Co1 S1 95.7(4) . . ?
N3 Co1 S2 102.6(5) . . ?
N3 Co1 N1 97.4(5) . . ?
N3 Co1 N2 103.9(3) . . ?
N3A Co1 S1 106.4(7) . . ?
N3A Co1 S2 102.3(8) . . ?
N3A Co1 N1 96.1(8) . . ?
N3A Co1 N2 93.2(6) . . ?
C10 Fe1 S1 94.53(9) . . ?
C10 Fe1 C11 93.03(13) . . ?
C10 Fe1 C12 89.19(12) . . ?
C10 Fe1 C13 109.66(13) . . ?
C10 Fe1 C14 149.11(13) . . ?
C10 Fe1 C15 145.91(12) . . ?
C10 Fe1 C16 106.64(12) . . ?
C11 Fe1 S1 92.95(9) . . ?
C11 Fe1 C12 135.69(11) . . ?
C11 Fe1 C13 155.31(12) . . ?
C11 Fe1 C14 117.42(13) . . ?
C11 Fe1 C15 89.86(12) . . ?
C11 Fe1 C16 98.72(12) . . ?
C12 Fe1 S1 131.00(8) . . ?
C12 Fe1 C14 65.88(12) . . ?
C12 Fe1 C15 65.91(12) . . ?
C13 Fe1 S1 94.76(8) . . ?
C13 Fe1 C12 39.43(11) . . ?
C13 Fe1 C14 39.45(12) . . ?
C13 Fe1 C15 65.95(11) . . ?
C14 Fe1 S1 89.24(8) . . ?
C14 Fe1 C15 38.92(11) . . ?
C15 Fe1 S1 119.26(9) . . ?
C16 Fe1 S1 155.11(8) . . ?
C16 Fe1 C12 39.28(11) . . ?
C16 Fe1 C13 66.17(11) . . ?
C16 Fe1 C14 65.87(11) . . ?
C16 Fe1 C15 39.51(11) . . ?
Co1 S1 Fe1 118.27(3) . . ?
C1 S1 Co1 96.82(9) . . ?
C1 S1 Fe1 108.52(10) . . ?
C9 S2 Co1 99.01(8) . . ?
C2 N1 Co1 110.57(15) . . ?
C2 N1 C3 110.5(2) . . ?
C2 N1 C6 111.0(2) . . ?
C3 N1 Co1 107.83(15) . . ?
C3 N1 C6 110.23(19) . . ?
C6 N1 Co1 106.55(15) . . ?
C5 N2 Co1 106.90(15) . . ?
C7 N2 Co1 107.76(15) . . ?
C7 N2 C5 110.33(18) . . ?
C8 N2 Co1 110.86(14) . . ?
C8 N2 C5 109.39(18) . . ?
C8 N2 C7 111.49(19) . . ?
O1 N3 Co1 124.7(9) . . ?
S1 C1 H1A 109.4 . . ?
S1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 S1 111.27(18) . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N1 C2 C1 109.5(2) . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N1 C3 C4 112.7(2) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.2(2) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
N2 C5 C4 112.5(2) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 H6A 109.7 . . ?
N1 C6 H6B 109.7 . . ?
N1 C6 C7 109.76(19) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N2 C7 C6 109.1(2) . . ?
N2 C7 H7A 109.9 . . ?
N2 C7 H7B 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N2 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
N2 C8 C9 109.2(2) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
S2 C9 H9A 109.8 . . ?
S2 C9 H9B 109.8 . . ?
C8 C9 S2 109.57(17) . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O2 C10 Fe1 177.3(3) . . ?
O3 C11 Fe1 178.3(2) . . ?
Fe1 C12 H12 125.3 . . ?
C13 C12 Fe1 70.20(15) . . ?
C13 C12 H12 125.9 . . ?
C16 C12 Fe1 70.11(16) . . ?
C16 C12 H12 125.9 . . ?
C16 C12 C13 108.1(3) . . ?
Fe1 C13 H13 124.3 . . ?
C12 C13 Fe1 70.37(16) . . ?
C12 C13 H13 126.2 . . ?
C12 C13 C14 107.7(3) . . ?
C14 C13 Fe1 70.84(16) . . ?
C14 C13 H13 126.2 . . ?
Fe1 C14 H14 125.4 . . ?
C13 C14 Fe1 69.71(16) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 Fe1 70.56(16) . . ?
C15 C14 C13 108.2(3) . . ?
C15 C14 H14 125.9 . . ?
Fe1 C15 H15 125.5 . . ?
C14 C15 Fe1 70.53(16) . . ?
C14 C15 H15 126.1 . . ?
C14 C15 C16 107.8(3) . . ?
C16 C15 Fe1 69.50(16) . . ?
C16 C15 H15 126.1 . . ?
Fe1 C16 H16 124.1 . . ?
C12 C16 Fe1 70.61(15) . . ?
C12 C16 C15 108.1(2) . . ?
C12 C16 H16 126.0 . . ?
C15 C16 Fe1 70.99(15) . . ?
C15 C16 H16 126.0 . . ?
Cl1 C1S H1SA 109.2 . . ?
Cl1 C1S H1SB 109.2 . . ?
Cl2 C1S Cl1 111.91(19) . . ?
Cl2 C1S H1SA 109.2 . . ?
Cl2 C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
F2 B1 F1 109.6(2) . . ?
F3 B1 F1 108.4(3) . . ?
F3 B1 F2 110.8(2) . . ?
F4 B1 F1 108.8(3) . . ?
F4 B1 F2 109.6(3) . . ?
F4 B1 F3 109.5(2) . . ?
O1A N3A Co1 128.7(16) . . ?

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
Co1 S1 C1 C2 -18.6(2) . . . . ?
Co1 S2 C9 C8 20.90(18) . . . . ?
Co1 N1 C2 C1 -54.0(2) . . . . ?
Co1 N1 C3 C4 -72.1(2) . . . . ?
Co1 N1 C6 C7 35.2(2) . . . . ?
Co1 N2 C5 C4 73.6(2) . . . . ?
Co1 N2 C7 C6 -33.6(2) . . . . ?
Co1 N2 C8 C9 52.9(2) . . . . ?
Fe1 S1 C1 C2 104.29(19) . . . . ?
Fe1 C12 C13 C14 -61.35(19) . . . . ?
Fe1 C12 C16 C15 61.44(19) . . . . ?
Fe1 C13 C14 C15 -60.30(19) . . . . ?
Fe1 C14 C15 C16 -59.73(19) . . . . ?
Fe1 C15 C16 C12 -61.19(19) . . . . ?
S1 Co1 N3 O1 166.2(11) . . . . ?
S1 Co1 N3A O1A 48(3) . . . . ?
S1 C1 C2 N1 46.4(3) . . . . ?
S2 Co1 N3 O1 68.8(12) . . . . ?
S2 Co1 N3A O1A -52(2) . . . . ?
N1 Co1 N3 O1 -104.5(12) . . . . ?
N1 Co1 N3A O1A 138(2) . . . . ?
N1 C3 C4 C5 51.1(3) . . . . ?
N1 C6 C7 N2 -1.2(3) . . . . ?
N2 Co1 N3 O1 -22.7(13) . . . . ?
N2 Co1 N3A O1A -141(2) . . . . ?
N2 C8 C9 S2 -47.0(2) . . . . ?
C2 N1 C3 C4 166.9(2) . . . . ?
C2 N1 C6 C7 155.7(2) . . . . ?
C3 N1 C2 C1 65.3(3) . . . . ?
C3 N1 C6 C7 -81.6(2) . . . . ?
C3 C4 C5 N2 -52.1(3) . . . . ?
C5 N2 C7 C6 82.8(2) . . . . ?
C5 N2 C8 C9 -64.7(2) . . . . ?
C6 N1 C2 C1 -172.0(2) . . . . ?
C6 N1 C3 C4 43.8(3) . . . . ?
C7 N2 C5 C4 -43.3(3) . . . . ?
C7 N2 C8 C9 172.95(19) . . . . ?
C8 N2 C5 C4 -166.3(2) . . . . ?
C8 N2 C7 C6 -155.44(19) . . . . ?
C12 C13 C14 Fe1 61.05(19) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C13 C12 C16 Fe1 -60.16(19) . . . . ?
C13 C12 C16 C15 1.3(3) . . . . ?
C13 C14 C15 Fe1 59.77(19) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 Fe1 60.38(19) . . . . ?
C14 C15 C16 C12 -0.8(3) . . . . ?
C16 C12 C13 Fe1 60.1(2) . . . . ?
C16 C12 C13 C14 -1.2(3) . . . . ?

_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_cpfeco
_database_code_depnum_ccdc_archive 'CCDC 1521078'
_audit_update_record             
;
2016-12-07 deposited with the CCDC.
2017-02-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_cpfeco              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: TWIN BASF Refinement checked. BASF returns a value of 
0.004(18); Hooft parameter = 0.007(6)
;
# end Validation Reply Form


_audit_creation_date             2014-07-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H23 Co Fe N3 O2 S2, 0.38(C H2 Cl2), B F4'
_chemical_formula_sum            'C15.38 H23.75 B Cl0.75 Co F4 Fe N3 O2 S2'
_chemical_formula_weight         575.11
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   24.029(4)
_cell_length_b                   29.365(5)
_cell_length_c                   12.6042(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8894(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      28.260
_cell_measurement_theta_min      2.767
_shelx_estimated_absorpt_T_max   0.672
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0727 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.7994.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4669
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27172
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.405
_diffrn_reflns_theta_min         1.952
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5162
_reflns_number_total             5557
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 2347 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.019(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5557
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.065
_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)+(0.0697P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C1S-Cl1 \\sim Cl2-C1S
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(Cl2) = Uanis(C1S)
4. Others
 Sof(Cl1)=Sof(Cl2)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=0.38*FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C1S(H1SA,H1SB)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.45153(2) 0.59253(2) 0.60221(4) 0.02593(13) Uani 1 1 d . . . . .
Fe1 Fe 0.49938(3) 0.63447(2) 0.39081(5) 0.03104(15) Uani 1 1 d . . . . .
S1 S 0.48454(5) 0.56264(4) 0.45499(8) 0.0328(2) Uani 1 1 d . . . . .
S2 S 0.50607(5) 0.65070(4) 0.56754(8) 0.0328(2) Uani 1 1 d . . . . .
O1 O 0.53271(18) 0.55019(16) 0.7019(4) 0.0602(10) Uani 1 1 d . . . . .
O2 O 0.38496(15) 0.66149(12) 0.3546(3) 0.0458(8) Uani 1 1 d . . . . .
N1 N 0.38329(15) 0.55533(12) 0.5918(3) 0.0316(7) Uani 1 1 d . . . . .
N2 N 0.40159(15) 0.63150(12) 0.6906(3) 0.0306(7) Uani 1 1 d . . . . .
C1 C 0.4182(2) 0.53769(16) 0.4111(3) 0.0400(10) Uani 1 1 d . . . . .
H1A H 0.3951 0.5611 0.3758 0.048 Uiso 1 1 calc R U . . .
H1B H 0.4251 0.5127 0.3601 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3888(2) 0.51967(16) 0.5084(4) 0.0400(10) Uani 1 1 d . . . . .
H2A H 0.3513 0.5087 0.4881 0.048 Uiso 1 1 calc R U . . .
H2B H 0.4099 0.4935 0.5373 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3681(2) 0.53333(15) 0.6950(4) 0.0371(9) Uani 1 1 d . . . . .
H3A H 0.4006 0.5162 0.7222 0.045 Uiso 1 1 calc R U . . .
H3B H 0.3377 0.5112 0.6827 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3497(2) 0.56740(16) 0.7783(4) 0.0400(10) Uani 1 1 d . . . . .
H4A H 0.3469 0.5513 0.8472 0.048 Uiso 1 1 calc R U . . .
H4B H 0.3118 0.5780 0.7597 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3871(2) 0.60953(17) 0.7936(3) 0.0382(10) Uani 1 1 d . . . . .
H5A H 0.3676 0.6319 0.8392 0.046 Uiso 1 1 calc R U . . .
H5B H 0.4217 0.6003 0.8303 0.046 Uiso 1 1 calc R U . . .
C6 C 0.33980(19) 0.58972(16) 0.5641(4) 0.0372(9) Uani 1 1 d . . . . .
H6A H 0.3027 0.5780 0.5847 0.045 Uiso 1 1 calc R U . . .
H6B H 0.3398 0.5948 0.4865 0.045 Uiso 1 1 calc R U . . .
C7 C 0.35092(18) 0.63501(15) 0.6215(4) 0.0366(9) Uani 1 1 d . . . . .
H7A H 0.3564 0.6595 0.5684 0.044 Uiso 1 1 calc R U . . .
H7B H 0.3183 0.6431 0.6655 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4270(2) 0.67661(16) 0.7108(4) 0.0382(10) Uani 1 1 d . . . . .
H8A H 0.4538 0.6741 0.7701 0.046 Uiso 1 1 calc R U . . .
H8B H 0.3977 0.6985 0.7319 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4567(2) 0.69420(15) 0.6130(4) 0.0393(10) Uani 1 1 d . . . . .
H9A H 0.4768 0.7227 0.6301 0.047 Uiso 1 1 calc R U . . .
H9B H 0.4294 0.7008 0.5564 0.047 Uiso 1 1 calc R U . . .
N3 N 0.48925(17) 0.56274(16) 0.7003(3) 0.0420(9) Uani 1 1 d . . . . .
C11 C 0.4296(2) 0.65000(15) 0.3731(3) 0.0349(9) Uani 1 1 d . . . . .
C12 C 0.5171(3) 0.6428(2) 0.2297(4) 0.0505(13) Uani 1 1 d . . . . .
H12 H 0.4907 0.6390 0.1743 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5288(3) 0.68382(18) 0.2860(4) 0.0482(12) Uani 1 1 d . . . . .
H13 H 0.5116 0.7125 0.2741 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5696(2) 0.6747(2) 0.3611(5) 0.0535(13) Uani 1 1 d . . . . .
H14 H 0.5850 0.6960 0.4095 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5842(2) 0.6283(2) 0.3532(5) 0.0598(16) Uani 1 1 d . . . . .
H15 H 0.6110 0.6129 0.3953 0.072 Uiso 1 1 calc R U . . .
C16 C 0.5518(3) 0.6090(2) 0.2715(4) 0.0518(14) Uani 1 1 d . . . . .
H16 H 0.5534 0.5782 0.2487 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7314(3) 0.7609(3) 0.3760(6) 0.1151(19) Uani 0.377(3) 1 d D . P A -1
Cl2 Cl 0.7934(3) 0.7569(3) 0.1861(6) 0.1151(19) Uani 0.377(3) 1 d D . P A -1
C1S C 0.7734(13) 0.7973(12) 0.2894(17) 0.1151(19) Uani 0.377(3) 1 d D . P A -1
H1SA H 0.7512 0.8228 0.2601 0.138 Uiso 0.377(3) 1 calc R U P A -1
H1SB H 0.8063 0.8096 0.3270 0.138 Uiso 0.377(3) 1 calc R U P A -1
F1 F 0.51656(13) 0.77189(13) 0.4310(3) 0.0600(9) Uani 1 1 d . . . . .
F2 F 0.60892(13) 0.78386(12) 0.4516(3) 0.0559(8) Uani 1 1 d . . . . .
F3 F 0.54613(15) 0.84040(10) 0.4855(3) 0.0552(8) Uani 1 1 d . . . . .
F4 F 0.55178(18) 0.78060(14) 0.5968(3) 0.0684(10) Uani 1 1 d . . . . .
B1 B 0.5565(2) 0.7941(2) 0.4920(4) 0.0397(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S1 2.2008(11) . ?
Co1 S2 2.1969(12) . ?
Co1 N1 1.975(4) . ?
Co1 N2 1.998(3) . ?
Co1 N3 1.765(4) . ?
Fe1 S1 2.2870(12) . ?
Fe1 S2 2.2836(13) . ?
Fe1 C11 1.751(5) . ?
Fe1 C12 2.089(5) . ?
Fe1 C13 2.084(5) . ?
Fe1 C14 2.092(5) . ?
Fe1 C15 2.099(5) . ?
Fe1 C16 2.100(5) . ?
S1 C1 1.839(5) . ?
S2 C9 1.835(5) . ?
O1 N3 1.108(6) . ?
O2 C11 1.150(6) . ?
N1 C2 1.490(6) . ?
N1 C3 1.497(5) . ?
N1 C6 1.495(6) . ?
N2 C5 1.490(6) . ?
N2 C7 1.501(6) . ?
N2 C8 1.481(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.541(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.537(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.426(8) . ?
C12 C16 1.399(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.408(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(10) . ?
C16 H16 0.9500 . ?
Cl1 C1S 1.83(2) . ?
Cl2 C1S 1.83(2) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
F1 B1 1.393(6) . ?
F2 B1 1.391(7) . ?
F3 B1 1.384(7) . ?
F4 B1 1.385(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Co1 S1 85.83(5) . . ?
N1 Co1 S1 91.31(11) . . ?
N1 Co1 S2 155.84(11) . . ?
N1 Co1 N2 81.67(15) . . ?
N2 Co1 S1 156.26(11) . . ?
N2 Co1 S2 91.38(11) . . ?
N3 Co1 S1 101.99(15) . . ?
N3 Co1 S2 102.61(16) . . ?
N3 Co1 N1 101.46(18) . . ?
N3 Co1 N2 101.63(18) . . ?
S2 Fe1 S1 81.86(5) . . ?
C11 Fe1 S1 97.81(14) . . ?
C11 Fe1 S2 97.88(14) . . ?
C11 Fe1 C12 92.3(2) . . ?
C11 Fe1 C13 93.6(2) . . ?
C11 Fe1 C14 127.0(2) . . ?
C11 Fe1 C15 157.3(2) . . ?
C11 Fe1 C16 125.2(2) . . ?
C12 Fe1 S1 118.89(18) . . ?
C12 Fe1 S2 155.44(19) . . ?
C12 Fe1 C14 66.2(3) . . ?
C12 Fe1 C15 66.0(3) . . ?
C12 Fe1 C16 39.0(2) . . ?
C13 Fe1 S1 156.68(15) . . ?
C13 Fe1 S2 116.71(17) . . ?
C13 Fe1 C12 40.0(2) . . ?
C13 Fe1 C14 38.9(2) . . ?
C13 Fe1 C15 65.7(2) . . ?
C13 Fe1 C16 65.8(2) . . ?
C14 Fe1 S1 135.17(18) . . ?
C14 Fe1 S2 90.01(18) . . ?
C14 Fe1 C15 39.3(3) . . ?
C14 Fe1 C16 65.7(3) . . ?
C15 Fe1 S1 98.75(18) . . ?
C15 Fe1 S2 99.8(2) . . ?
C15 Fe1 C16 39.2(3) . . ?
C16 Fe1 S1 91.05(17) . . ?
C16 Fe1 S2 136.93(19) . . ?
Co1 S1 Fe1 89.23(4) . . ?
C1 S1 Co1 95.74(15) . . ?
C1 S1 Fe1 113.35(16) . . ?
Co1 S2 Fe1 89.42(5) . . ?
C9 S2 Co1 95.37(15) . . ?
C9 S2 Fe1 113.87(17) . . ?
C2 N1 Co1 111.2(3) . . ?
C2 N1 C3 109.4(3) . . ?
C2 N1 C6 111.8(4) . . ?
C3 N1 Co1 112.6(3) . . ?
C6 N1 Co1 102.8(3) . . ?
C6 N1 C3 108.9(3) . . ?
C5 N2 Co1 112.2(3) . . ?
C5 N2 C7 110.2(4) . . ?
C7 N2 Co1 101.7(2) . . ?
C8 N2 Co1 111.1(3) . . ?
C8 N2 C5 109.5(3) . . ?
C8 N2 C7 111.9(4) . . ?
S1 C1 H1A 110.2 . . ?
S1 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 S1 107.5(3) . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
N1 C2 C1 111.6(4) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
N1 C3 C4 112.8(4) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C3 C4 C5 116.5(4) . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
N2 C5 C4 112.0(4) . . ?
N2 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 C7 110.7(4) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
N2 C7 C6 110.8(3) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
N2 C8 C9 111.1(4) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
S2 C9 H9A 109.9 . . ?
S2 C9 H9B 109.9 . . ?
C8 C9 S2 108.7(3) . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O1 N3 Co1 131.5(4) . . ?
O2 C11 Fe1 175.1(4) . . ?
Fe1 C12 H12 124.4 . . ?
C13 C12 Fe1 69.8(3) . . ?
C13 C12 H12 126.4 . . ?
C16 C12 Fe1 70.9(3) . . ?
C16 C12 H12 126.4 . . ?
C16 C12 C13 107.1(6) . . ?
Fe1 C13 H13 124.7 . . ?
C12 C13 Fe1 70.2(3) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 Fe1 70.9(3) . . ?
C14 C13 C12 108.3(5) . . ?
C14 C13 H13 125.9 . . ?
Fe1 C14 H14 124.9 . . ?
C13 C14 Fe1 70.2(3) . . ?
C13 C14 H14 125.8 . . ?
C13 C14 C15 108.3(6) . . ?
C15 C14 Fe1 70.6(3) . . ?
C15 C14 H14 125.8 . . ?
Fe1 C15 H15 124.9 . . ?
C14 C15 Fe1 70.1(3) . . ?
C14 C15 H15 126.2 . . ?
C14 C15 C16 107.7(5) . . ?
C16 C15 Fe1 70.4(3) . . ?
C16 C15 H15 126.2 . . ?
Fe1 C16 H16 125.4 . . ?
C12 C16 Fe1 70.1(3) . . ?
C12 C16 C15 108.6(6) . . ?
C12 C16 H16 125.7 . . ?
C15 C16 Fe1 70.4(3) . . ?
C15 C16 H16 125.7 . . ?
Cl1 C1S H1SA 111.6 . . ?
Cl1 C1S H1SB 111.6 . . ?
Cl2 C1S Cl1 101.0(18) . . ?
Cl2 C1S H1SA 111.6 . . ?
Cl2 C1S H1SB 111.6 . . ?
H1SA C1S H1SB 109.4 . . ?
F2 B1 F1 108.7(4) . . ?
F3 B1 F1 107.6(4) . . ?
F3 B1 F2 110.8(4) . . ?
F3 B1 F4 108.9(5) . . ?
F4 B1 F1 109.6(4) . . ?
F4 B1 F2 111.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 S1 C1 C2 -38.4(3) . . . . ?
Co1 S2 C9 C8 38.5(3) . . . . ?
Co1 N1 C2 C1 -40.2(5) . . . . ?
Co1 N1 C3 C4 68.1(4) . . . . ?
Co1 N1 C6 C7 -36.6(4) . . . . ?
Co1 N2 C5 C4 -68.0(4) . . . . ?
Co1 N2 C7 C6 37.6(4) . . . . ?
Co1 N2 C8 C9 39.5(5) . . . . ?
Fe1 S1 C1 C2 -130.1(3) . . . . ?
Fe1 S2 C9 C8 130.2(3) . . . . ?
Fe1 C12 C13 C14 61.0(3) . . . . ?
Fe1 C12 C16 C15 -60.1(4) . . . . ?
Fe1 C13 C14 C15 60.7(3) . . . . ?
Fe1 C14 C15 C16 60.7(4) . . . . ?
Fe1 C15 C16 C12 59.9(4) . . . . ?
S1 Co1 N3 O1 35.8(6) . . . . ?
S1 C1 C2 N1 53.6(5) . . . . ?
S2 Co1 N3 O1 -52.5(6) . . . . ?
N1 Co1 N3 O1 129.6(6) . . . . ?
N1 C3 C4 C5 -47.9(6) . . . . ?
N1 C6 C7 N2 -1.2(5) . . . . ?
N2 Co1 N3 O1 -146.6(6) . . . . ?
N2 C8 C9 S2 -53.5(5) . . . . ?
C2 N1 C3 C4 -167.8(4) . . . . ?
C2 N1 C6 C7 -155.9(4) . . . . ?
C3 N1 C2 C1 -165.1(4) . . . . ?
C3 N1 C6 C7 83.0(4) . . . . ?
C3 C4 C5 N2 48.2(6) . . . . ?
C5 N2 C7 C6 -81.6(4) . . . . ?
C5 N2 C8 C9 164.1(4) . . . . ?
C6 N1 C2 C1 74.1(5) . . . . ?
C6 N1 C3 C4 -45.2(5) . . . . ?
C7 N2 C5 C4 44.5(5) . . . . ?
C7 N2 C8 C9 -73.4(5) . . . . ?
C8 N2 C5 C4 168.1(4) . . . . ?
C8 N2 C7 C6 156.3(4) . . . . ?
C12 C13 C14 Fe1 -60.5(3) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C12 C16 Fe1 60.8(3) . . . . ?
C13 C12 C16 C15 0.7(6) . . . . ?
C13 C14 C15 Fe1 -60.4(4) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 Fe1 -60.5(3) . . . . ?
C14 C15 C16 C12 -0.6(6) . . . . ?
C16 C12 C13 Fe1 -61.5(4) . . . . ?
C16 C12 C13 C14 -0.5(6) . . . . ?

####################################################################### 
# 
# 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_comcp
_database_code_depnum_ccdc_archive 'CCDC 1521063'
_audit_update_record             
;
2016-12-06 deposited with the CCDC.
2017-02-02 downloaded from the CCDC.
;
_audit_creation_date             2016-11-21
_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         'C20 H33 Co Fe N3 O2 S2, 2(F3 P0.5)'
_chemical_formula_sum            'C20 H33 Co F6 Fe N3 O2 P S2'
_chemical_formula_weight         671.36
_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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.3067(9)
_cell_length_b                   21.8234(9)
_cell_length_c                   10.8799(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.649(2)
_cell_angle_gamma                90
_cell_volume                     5187.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9612
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      26.462
_cell_measurement_theta_min      2.473
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.7352
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0975 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.9023.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            227516
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.162
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4020
_reflns_number_total             4560
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.167
_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)+(0.0051P)²+42.8888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C13 \\sim C12 \\sim C11 \\sim C17: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C13, C12, C11, C17
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
4.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C)
;
_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
Co1 Co 0.28415(2) 0.57875(2) 0.18014(4) 0.00896(12) Uani 1 1 d . . . . .
Fe1 Fe 0.16806(2) 0.63255(2) 0.26300(5) 0.00902(12) Uani 1 1 d . . . . .
S1 S 0.25149(4) 0.57491(4) 0.35852(8) 0.01087(19) Uani 1 1 d . . . . .
S2 S 0.18694(4) 0.58199(4) 0.09121(8) 0.01132(19) Uani 1 1 d . . . . .
O1 O 0.28134(13) 0.45753(12) 0.1884(2) 0.0201(6) Uani 1 1 d . . . . .
O2 O 0.22516(13) 0.75032(12) 0.2421(3) 0.0263(7) Uani 1 1 d . . . . .
N1 N 0.36332(13) 0.61325(13) 0.2640(3) 0.0124(7) Uani 1 1 d . . . . .
N2 N 0.30752(14) 0.61736(13) 0.0316(3) 0.0129(7) Uani 1 1 d . . . . .
N3 N 0.30398(14) 0.50128(15) 0.1559(3) 0.0157(7) Uani 1 1 d . . . . .
C1 C 0.31294(16) 0.62346(17) 0.4472(3) 0.0149(8) Uani 1 1 d . . . . .
H1A H 0.3021 0.6672 0.4328 0.018 Uiso 1 1 calc R . . . .
H1B H 0.3181 0.6150 0.5381 0.018 Uiso 1 1 calc R . . . .
C2 C 0.37175(16) 0.60975(18) 0.4040(3) 0.0152(8) Uani 1 1 d . . . . .
H2A H 0.4035 0.6395 0.4426 0.018 Uiso 1 1 calc R . . . .
H2B H 0.3861 0.5682 0.4324 0.018 Uiso 1 1 calc R . . . .
C3 C 0.41637(16) 0.58348(19) 0.2245(4) 0.0202(9) Uani 1 1 d . . . . .
H3A H 0.4134 0.5386 0.2352 0.024 Uiso 1 1 calc R . . . .
H3B H 0.4545 0.5976 0.2804 0.024 Uiso 1 1 calc R . . . .
C4 C 0.42043(17) 0.59689(18) 0.0892(4) 0.0195(9) Uani 1 1 d . . . . .
H4A H 0.4523 0.5701 0.0661 0.023 Uiso 1 1 calc R . . . .
H4B H 0.4340 0.6398 0.0838 0.023 Uiso 1 1 calc R . . . .
C5 C 0.36115(17) 0.58769(18) -0.0066(4) 0.0168(8) Uani 1 1 d . . . . .
H5A H 0.3661 0.6048 -0.0883 0.020 Uiso 1 1 calc R . . . .
H5B H 0.3531 0.5432 -0.0183 0.020 Uiso 1 1 calc R . . . .
C6 C 0.35761(17) 0.67861(17) 0.2190(4) 0.0161(8) Uani 1 1 d . . . . .
H6A H 0.3988 0.6971 0.2285 0.019 Uiso 1 1 calc R . . . .
H6B H 0.3342 0.7026 0.2706 0.019 Uiso 1 1 calc R . . . .
C7 C 0.32460(18) 0.68108(17) 0.0795(4) 0.0172(8) Uani 1 1 d . . . . .
H7A H 0.2872 0.7065 0.0710 0.021 Uiso 1 1 calc R . . . .
H7B H 0.3518 0.7001 0.0289 0.021 Uiso 1 1 calc R . . . .
C8 C 0.25456(17) 0.61774(18) -0.0777(3) 0.0150(8) Uani 1 1 d . . . . .
H8A H 0.2508 0.5769 -0.1182 0.018 Uiso 1 1 calc R . . . .
H8B H 0.2623 0.6481 -0.1403 0.018 Uiso 1 1 calc R . . . .
C9 C 0.19512(17) 0.63339(18) -0.0381(3) 0.0159(8) Uani 1 1 d . . . . .
H9A H 0.1602 0.6279 -0.1095 0.019 Uiso 1 1 calc R . . . .
H9B H 0.1957 0.6766 -0.0101 0.019 Uiso 1 1 calc R . . . .
C10 C 0.20510(16) 0.70140(17) 0.2486(3) 0.0139(8) Uani 1 1 d . . . . .
C11 C 0.08195(16) 0.67496(16) 0.2339(3) 0.0123(7) Uani 1 1 d . U . . .
C12 C 0.07342(15) 0.61198(17) 0.2012(3) 0.0107(7) Uani 1 1 d . U . . .
C13 C 0.09894(16) 0.57598(17) 0.3080(3) 0.0122(7) Uani 1 1 d . U . . .
C14 C 0.12166(16) 0.61653(17) 0.4102(3) 0.0126(8) Uani 1 1 d . . . . .
C15 C 0.11134(16) 0.67793(16) 0.3649(3) 0.0118(8) Uani 1 1 d . . . . .
C16 C 0.06029(18) 0.72861(18) 0.1512(4) 0.0188(9) Uani 1 1 d . . . . .
H16A H 0.0854 0.7645 0.1809 0.028 Uiso 1 1 calc GR . . . .
H16B H 0.0174 0.7373 0.1536 0.028 Uiso 1 1 calc GR . . . .
H16C H 0.0638 0.7192 0.0649 0.028 Uiso 1 1 calc GR . . . .
C17 C 0.04135(16) 0.58873(18) 0.0760(3) 0.0167(8) Uani 1 1 d . U . . .
H17A H 0.0517 0.6147 0.0098 0.025 Uiso 1 1 calc GR . . . .
H17B H -0.0030 0.5897 0.0712 0.025 Uiso 1 1 calc GR . . . .
H17C H 0.0543 0.5465 0.0649 0.025 Uiso 1 1 calc GR . . . .
C18 C 0.09859(18) 0.50729(17) 0.3131(4) 0.0191(9) Uani 1 1 d . . . . .
H18A H 0.1041 0.4907 0.2324 0.029 Uiso 1 1 calc GR . . . .
H18B H 0.0594 0.4931 0.3303 0.029 Uiso 1 1 calc GR . . . .
H18C H 0.1320 0.4932 0.3799 0.029 Uiso 1 1 calc GR . . . .
C19 C 0.14728(17) 0.59940(18) 0.5432(3) 0.0172(8) Uani 1 1 d . . . . .
H19A H 0.1624 0.5571 0.5466 0.026 Uiso 1 1 calc GR . . . .
H19B H 0.1152 0.6028 0.5925 0.026 Uiso 1 1 calc GR . . . .
H19C H 0.1811 0.6270 0.5779 0.026 Uiso 1 1 calc GR . . . .
C20 C 0.12465(19) 0.73464(17) 0.4429(4) 0.0197(9) Uani 1 1 d . . . . .
H20A H 0.1624 0.7288 0.5058 0.030 Uiso 1 1 calc GR . . . .
H20B H 0.0906 0.7428 0.4852 0.030 Uiso 1 1 calc GR . . . .
H20C H 0.1297 0.7694 0.3889 0.030 Uiso 1 1 calc GR . . . .
P1 P 0.5000 0.80353(7) 0.2500 0.0159(3) Uani 1 2 d S T P . .
F1 F 0.5000 0.87614(17) 0.2500 0.0504(11) Uani 1 2 d S T P . .
F2 F 0.43398(10) 0.80297(11) 0.1592(2) 0.0272(6) Uani 1 1 d . . . . .
F3 F 0.5000 0.73022(16) 0.2500 0.0471(12) Uani 1 2 d S T P . .
F5 F 0.46809(12) 0.80309(15) 0.3670(2) 0.0451(8) Uani 1 1 d . . . . .
P1C P 0.5000 0.58947(7) 0.7500 0.0194(3) Uani 1 2 d S T P . .
F1C F 0.50315(16) 0.53802(12) 0.8544(3) 0.0494(8) Uani 1 1 d . . . . .
F2C F 0.57259(13) 0.58927(18) 0.7730(3) 0.0606(9) Uani 1 1 d . . . . .
F3C F 0.49696(14) 0.64007(12) 0.6443(3) 0.0452(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S1 2.2080(10) . ?
Co1 S2 2.1899(10) . ?
Co1 N1 1.967(3) . ?
Co1 N2 1.984(3) . ?
Co1 N3 1.781(3) . ?
Fe1 S1 2.3118(10) . ?
Fe1 S2 2.2817(10) . ?
Fe1 C10 1.737(4) . ?
Fe1 C11 2.098(3) . ?
Fe1 C12 2.130(3) . ?
Fe1 C13 2.108(4) . ?
Fe1 C14 2.104(4) . ?
Fe1 C15 2.092(3) . ?
S1 C1 1.843(4) . ?
S2 C9 1.837(4) . ?
O1 N3 1.168(4) . ?
O2 C10 1.165(5) . ?
N1 C2 1.498(5) . ?
N1 C3 1.488(5) . ?
N1 C6 1.505(5) . ?
N2 C5 1.491(4) . ?
N2 C7 1.507(5) . ?
N2 C8 1.497(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.510(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.523(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.548(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.423(5) . ?
C11 C15 1.445(5) . ?
C11 C16 1.496(5) . ?
C12 C13 1.422(5) . ?
C12 C17 1.494(5) . ?
C13 C14 1.432(5) . ?
C13 C18 1.500(5) . ?
C14 C15 1.430(5) . ?
C14 C19 1.492(5) . ?
C15 C20 1.496(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
P1 F1 1.585(4) . ?
P1 F2 1.599(2) . ?
P1 F2 1.599(2) 2_655 ?
P1 F3 1.600(4) . ?
P1 F5 1.579(2) 2_655 ?
P1 F5 1.579(2) . ?
P1C F1C 1.589(3) . ?
P1C F1C 1.589(3) 2_656 ?
P1C F2C 1.588(3) 2_656 ?
P1C F2C 1.588(3) . ?
P1C F3C 1.586(3) . ?
P1C F3C 1.586(3) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Co1 S1 85.21(4) . . ?
N1 Co1 S1 91.79(9) . . ?
N1 Co1 S2 155.36(9) . . ?
N1 Co1 N2 81.75(13) . . ?
N2 Co1 S1 156.92(9) . . ?
N2 Co1 S2 91.49(9) . . ?
N3 Co1 S1 103.29(11) . . ?
N3 Co1 S2 102.64(11) . . ?
N3 Co1 N1 101.86(13) . . ?
N3 Co1 N2 99.72(13) . . ?
S2 Fe1 S1 80.80(3) . . ?
C10 Fe1 S1 99.01(12) . . ?
C10 Fe1 S2 100.06(12) . . ?
C10 Fe1 C11 92.43(15) . . ?
C10 Fe1 C12 127.82(16) . . ?
C10 Fe1 C13 155.63(15) . . ?
C10 Fe1 C14 121.89(15) . . ?
C10 Fe1 C15 89.30(15) . . ?
C11 Fe1 S1 159.62(10) . . ?
C11 Fe1 S2 113.86(11) . . ?
C11 Fe1 C12 39.32(14) . . ?
C11 Fe1 C13 66.62(14) . . ?
C11 Fe1 C14 67.18(14) . . ?
C12 Fe1 S1 133.14(10) . . ?
C12 Fe1 S2 88.55(10) . . ?
C13 Fe1 S1 97.89(10) . . ?
C13 Fe1 S2 99.87(10) . . ?
C13 Fe1 C12 39.20(14) . . ?
C14 Fe1 S1 92.44(10) . . ?
C14 Fe1 S2 138.04(10) . . ?
C14 Fe1 C12 66.21(14) . . ?
C14 Fe1 C13 39.74(14) . . ?
C15 Fe1 S1 122.50(11) . . ?
C15 Fe1 S2 153.44(11) . . ?
C15 Fe1 C11 40.36(14) . . ?
C15 Fe1 C12 66.43(14) . . ?
C15 Fe1 C13 66.76(14) . . ?
C15 Fe1 C14 39.85(14) . . ?
Co1 S1 Fe1 87.87(4) . . ?
C1 S1 Co1 95.50(12) . . ?
C1 S1 Fe1 111.63(13) . . ?
Co1 S2 Fe1 89.07(4) . . ?
C9 S2 Co1 96.62(12) . . ?
C9 S2 Fe1 113.28(13) . . ?
C2 N1 Co1 111.7(2) . . ?
C2 N1 C6 111.4(3) . . ?
C3 N1 Co1 113.0(2) . . ?
C3 N1 C2 109.1(3) . . ?
C3 N1 C6 109.9(3) . . ?
C6 N1 Co1 101.7(2) . . ?
C5 N2 Co1 113.6(2) . . ?
C5 N2 C7 109.6(3) . . ?
C5 N2 C8 109.2(3) . . ?
C7 N2 Co1 101.5(2) . . ?
C8 N2 Co1 110.8(2) . . ?
C8 N2 C7 111.9(3) . . ?
O1 N3 Co1 126.6(3) . . ?
S1 C1 H1A 109.9 . . ?
S1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 S1 108.9(3) . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N1 C2 C1 111.6(3) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
N1 C3 C4 113.7(3) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C3 C4 C5 115.1(3) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
N2 C5 C4 112.7(3) . . ?
N2 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
N1 C6 C7 110.1(3) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
N2 C7 C6 110.1(3) . . ?
N2 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
N2 C8 C9 111.8(3) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
S2 C9 H9A 110.1 . . ?
S2 C9 H9B 110.1 . . ?
C8 C9 S2 108.0(2) . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O2 C10 Fe1 173.5(3) . . ?
C12 C11 Fe1 71.6(2) . . ?
C12 C11 C15 107.5(3) . . ?
C12 C11 C16 126.5(3) . . ?
C15 C11 Fe1 69.6(2) . . ?
C15 C11 C16 125.8(3) . . ?
C16 C11 Fe1 127.6(3) . . ?
C11 C12 Fe1 69.1(2) . . ?
C11 C12 C17 124.8(3) . . ?
C13 C12 Fe1 69.58(19) . . ?
C13 C12 C11 108.6(3) . . ?
C13 C12 C17 126.6(3) . . ?
C17 C12 Fe1 128.4(2) . . ?
C12 C13 Fe1 71.2(2) . . ?
C12 C13 C14 108.3(3) . . ?
C12 C13 C18 125.3(3) . . ?
C14 C13 Fe1 70.0(2) . . ?
C14 C13 C18 126.3(3) . . ?
C18 C13 Fe1 127.1(3) . . ?
C13 C14 Fe1 70.3(2) . . ?
C13 C14 C19 127.2(3) . . ?
C15 C14 Fe1 69.6(2) . . ?
C15 C14 C13 107.7(3) . . ?
C15 C14 C19 124.9(3) . . ?
C19 C14 Fe1 129.0(3) . . ?
C11 C15 Fe1 70.03(19) . . ?
C11 C15 C20 126.5(3) . . ?
C14 C15 Fe1 70.5(2) . . ?
C14 C15 C11 107.9(3) . . ?
C14 C15 C20 125.5(3) . . ?
C20 C15 Fe1 128.3(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F1 P1 F2 90.44(10) . . ?
F1 P1 F2 90.44(10) . 2_655 ?
F1 P1 F3 180.0 . . ?
F2 P1 F2 179.1(2) 2_655 . ?
F2 P1 F3 89.56(10) . . ?
F2 P1 F3 89.56(10) 2_655 . ?
F5 P1 F1 90.35(13) . . ?
F5 P1 F1 90.35(13) 2_655 . ?
F5 P1 F2 90.62(13) . 2_655 ?
F5 P1 F2 89.37(13) 2_655 2_655 ?
F5 P1 F2 89.37(13) . . ?
F5 P1 F2 90.62(13) 2_655 . ?
F5 P1 F3 89.65(13) . . ?
F5 P1 F3 89.65(13) 2_655 . ?
F5 P1 F5 179.3(3) 2_655 . ?
F1C P1C F1C 90.1(2) . 2_656 ?
F2C P1C F1C 90.43(18) 2_656 . ?
F2C P1C F1C 90.43(18) . 2_656 ?
F2C P1C F1C 89.35(18) . . ?
F2C P1C F1C 89.35(18) 2_656 2_656 ?
F2C P1C F2C 179.7(3) 2_656 . ?
F3C P1C F1C 89.11(14) . 2_656 ?
F3C P1C F1C 179.16(17) . . ?
F3C P1C F1C 89.10(14) 2_656 . ?
F3C P1C F1C 179.15(17) 2_656 2_656 ?
F3C P1C F2C 90.54(17) 2_656 2_656 ?
F3C P1C F2C 89.68(18) 2_656 . ?
F3C P1C F2C 90.54(17) . . ?
F3C P1C F2C 89.68(18) . 2_656 ?
F3C P1C F3C 91.7(2) 2_656 . ?

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
Co1 S1 C1 C2 -36.3(3) . . . . ?
Co1 S2 C9 C8 36.1(3) . . . . ?
Co1 N1 C2 C1 -39.1(4) . . . . ?
Co1 N1 C3 C4 68.5(4) . . . . ?
Co1 N1 C6 C7 -38.8(3) . . . . ?
Co1 N2 C5 C4 -67.6(3) . . . . ?
Co1 N2 C7 C6 37.4(3) . . . . ?
Co1 N2 C8 C9 40.8(4) . . . . ?
Fe1 S1 C1 C2 -126.2(2) . . . . ?
Fe1 S2 C9 C8 128.0(2) . . . . ?
Fe1 C11 C12 C13 58.5(2) . . . . ?
Fe1 C11 C12 C17 -123.0(3) . . . . ?
Fe1 C11 C15 C14 -60.7(2) . . . . ?
Fe1 C11 C15 C20 123.5(4) . . . . ?
Fe1 C12 C13 C14 60.5(2) . . . . ?
Fe1 C12 C13 C18 -122.7(4) . . . . ?
Fe1 C13 C14 C15 59.8(2) . . . . ?
Fe1 C13 C14 C19 -124.5(4) . . . . ?
Fe1 C14 C15 C11 60.3(2) . . . . ?
Fe1 C14 C15 C20 -123.8(4) . . . . ?
S1 Co1 N3 O1 30.4(3) . . . . ?
S1 C1 C2 N1 51.4(4) . . . . ?
S2 Co1 N3 O1 -57.6(3) . . . . ?
N1 Co1 N3 O1 125.2(3) . . . . ?
N1 C3 C4 C5 -48.8(5) . . . . ?
N1 C6 C7 N2 0.7(4) . . . . ?
N2 Co1 N3 O1 -151.3(3) . . . . ?
N2 C8 C9 S2 -52.2(4) . . . . ?
C2 N1 C3 C4 -166.7(3) . . . . ?
C2 N1 C6 C7 -157.9(3) . . . . ?
C3 N1 C2 C1 -164.8(3) . . . . ?
C3 N1 C6 C7 81.1(4) . . . . ?
C3 C4 C5 N2 48.1(5) . . . . ?
C5 N2 C7 C6 -83.1(4) . . . . ?
C5 N2 C8 C9 166.7(3) . . . . ?
C6 N1 C2 C1 73.8(4) . . . . ?
C6 N1 C3 C4 -44.3(4) . . . . ?
C7 N2 C5 C4 45.2(4) . . . . ?
C7 N2 C8 C9 -71.7(4) . . . . ?
C8 N2 C5 C4 168.2(3) . . . . ?
C8 N2 C7 C6 155.6(3) . . . . ?
C11 C12 C13 Fe1 -58.2(2) . . . . ?
C11 C12 C13 C14 2.2(4) . . . . ?
C11 C12 C13 C18 179.1(3) . . . . ?
C12 C11 C15 Fe1 61.9(2) . . . . ?
C12 C11 C15 C14 1.2(4) . . . . ?
C12 C11 C15 C20 -174.6(3) . . . . ?
C12 C13 C14 Fe1 -61.2(2) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C12 C13 C14 C19 174.2(3) . . . . ?
C13 C14 C15 Fe1 -60.2(2) . . . . ?
C13 C14 C15 C11 0.1(4) . . . . ?
C13 C14 C15 C20 176.0(3) . . . . ?
C15 C11 C12 Fe1 -60.6(2) . . . . ?
C15 C11 C12 C13 -2.1(4) . . . . ?
C15 C11 C12 C17 176.4(3) . . . . ?
C16 C11 C12 Fe1 123.7(4) . . . . ?
C16 C11 C12 C13 -177.8(3) . . . . ?
C16 C11 C12 C17 0.7(6) . . . . ?
C16 C11 C15 Fe1 -122.4(4) . . . . ?
C16 C11 C15 C14 177.0(3) . . . . ?
C16 C11 C15 C20 1.1(6) . . . . ?
C17 C12 C13 Fe1 123.3(3) . . . . ?
C17 C12 C13 C14 -176.3(3) . . . . ?
C17 C12 C13 C18 0.6(6) . . . . ?
C18 C13 C14 Fe1 121.9(4) . . . . ?
C18 C13 C14 C15 -178.2(3) . . . . ?
C18 C13 C14 C19 -2.6(6) . . . . ?
C19 C14 C15 Fe1 124.0(3) . . . . ?
C19 C14 C15 C11 -175.7(3) . . . . ?
C19 C14 C15 C20 0.2(6) . . . . ?

_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_nifecpstar
_database_code_depnum_ccdc_archive 'CCDC 1521062'
_audit_update_record             
;
2016-12-06 deposited with the CCDC.
2017-02-02 downloaded from the CCDC.
;
_audit_creation_date             2016-11-29
_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         'C20 H33 Fe N2 Ni O S2, F6 P'
_chemical_formula_sum            'C20 H33 F6 Fe N2 Ni O P S2'
_chemical_formula_weight         641.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.6068(4)
_cell_length_b                   14.4727(4)
_cell_length_c                   27.5824(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5032.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9106
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.010
_cell_measurement_theta_min      3.204
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.262
_exptl_absorpt_coefficient_mu    8.272
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1229 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.6843.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64827
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.215
_diffrn_reflns_theta_min         3.204
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4062
_reflns_number_total             4777
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     1231
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.513
_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)+(0.0657P)²+21.7290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-F6
 3.13 with sigma of 0.02
 Fe1-S1A \\sim Fe1-S2A \\sim Fe1-S1 \\sim Fe1-S2
 with sigma of 0.02
 Ni1A-S1A \\sim Ni1-S2 \\sim Ni1A-S2A \\sim Ni1-S1
 with sigma of 0.02
 S1A-C9A \\sim S2-C1 \\sim S2A-C1A \\sim S1-C9
 with sigma of 0.02
 P1-F1 \\sim P1-F5 \\sim P1-F2A \\sim P1-F2 \\sim P1-F3A \\sim P1-F6 \\sim
P1-F3 \\sim P1-F4A \\sim P1-F4 \\sim P1-
 F5A
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F1-F5 \\sim F6-F2 \\sim F6-F3 \\sim F6-F4
\\sim F6-F5 \\sim F1-F2A \\sim F1-
 F3A \\sim F1-F4A \\sim F1-F5A \\sim F6-F2A \\sim F6-F3A \\sim F6-F4A \\sim
F6-F5A
 with sigma of 0.02
 F2-F3 \\sim F3-F4 \\sim F4-F5 \\sim F2A-F3A \\sim F3A-F4A \\sim F4A-F5A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Ni1 \\sim S1 \\sim S2 \\sim N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4
\\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim O1 \\sim Ni1A
\\sim S1A \\sim S2A \\sim N1A \\sim N2A \\sim C1A \\sim C2A \\sim C3A \\sim C4A
\\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim O1A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F2A \\sim F3A
\\sim F4A \\sim F5A: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
Uanis(C10) = Uanis(C10A)
4. Rigid body (RIGU) restrains
 Ni1, S1, S2, N1, N2, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, O1, Ni1A, S1A,
 S2A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, F1, F2, F3, F4, F5, F6, F2A, F3A, F4A, F5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{Ni1, S1, S2, N1, N2, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, O1} sigma for
1-2: 0.02, 1-3: 0.04
as
{Ni1A, S1A, S2A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A,
O1A}
6. Others
 Sof(Ni1A)=Sof(S1A)=Sof(S2A)=Sof(N1A)=Sof(N2A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=
 Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(C10A)=Sof(O1A)=1-FVAR(1)
 Sof(Ni1)=Sof(S1)=Sof(S2)=Sof(N1)=Sof(N2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(O1)=FVAR(1)
 Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=1-FVAR(2)
 Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C1A(H1AA,H1AB), C2A(H2AA,H2AB),
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB),
  C8A(H8AA,H8AB), C9A(H9AA,H9AB)
7.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.85137(6) 0.79786(5) 0.33045(3) 0.0274(2) Uani 1 1 d D . . . .
C15 C 1.0141(4) 0.8172(4) 0.31872(18) 0.0384(11) Uani 1 1 d . . . . .
C11 C 0.9789(5) 0.7418(4) 0.28959(19) 0.0432(12) Uani 1 1 d . . . . .
C12 C 0.8976(6) 0.7720(4) 0.25865(19) 0.0502(15) Uani 1 1 d . . . . .
C13 C 0.8835(6) 0.8699(4) 0.26674(18) 0.0496(15) Uani 1 1 d . . . . .
C14 C 0.9560(5) 0.8972(3) 0.30357(18) 0.0397(12) Uani 1 1 d . . . . .
C20 C 1.1006(4) 0.8162(4) 0.3560(2) 0.0498(14) Uani 1 1 d . . . . .
H20A H 1.0809 0.8566 0.3831 0.075 Uiso 1 1 calc GR . . . .
H20B H 1.1667 0.8384 0.3414 0.075 Uiso 1 1 calc GR . . . .
H20C H 1.1107 0.7530 0.3679 0.075 Uiso 1 1 calc GR . . . .
C16 C 1.0235(5) 0.6457(4) 0.2913(2) 0.0539(15) Uani 1 1 d . . . . .
H16A H 1.0483 0.6323 0.3242 0.081 Uiso 1 1 calc GR . . . .
H16B H 1.0830 0.6408 0.2686 0.081 Uiso 1 1 calc GR . . . .
H16C H 0.9682 0.6013 0.2823 0.081 Uiso 1 1 calc GR . . . .
C17 C 0.8400(8) 0.7141(5) 0.2220(2) 0.077(2) Uani 1 1 d . . . . .
H17A H 0.8296 0.6516 0.2349 0.116 Uiso 1 1 calc GR . . . .
H17B H 0.8819 0.7108 0.1921 0.116 Uiso 1 1 calc GR . . . .
H17C H 0.7709 0.7420 0.2149 0.116 Uiso 1 1 calc GR . . . .
C18 C 0.8074(7) 0.9325(4) 0.2402(2) 0.074(2) Uani 1 1 d . . . . .
H18A H 0.7430 0.8981 0.2320 0.111 Uiso 1 1 calc GR . . . .
H18B H 0.8409 0.9552 0.2105 0.111 Uiso 1 1 calc GR . . . .
H18C H 0.7889 0.9850 0.2610 0.111 Uiso 1 1 calc GR . . . .
C19 C 0.9739(6) 0.9937(4) 0.3216(2) 0.0517(15) Uani 1 1 d . . . . .
H19A H 0.9081 1.0292 0.3186 0.078 Uiso 1 1 calc GR . . . .
H19B H 1.0297 1.0231 0.3023 0.078 Uiso 1 1 calc GR . . . .
H19C H 0.9957 0.9917 0.3557 0.078 Uiso 1 1 calc GR . . . .
Ni1 Ni 0.66583(7) 0.71886(6) 0.38483(3) 0.0286(2) Uani 0.8826(19) 1 d D U P A 1
S1 S 0.67008(12) 0.79313(11) 0.31755(7) 0.0469(4) Uani 0.8826(19) 1 d D U P A 1
S2 S 0.81182(11) 0.65564(8) 0.36304(5) 0.0334(3) Uani 0.8826(19) 1 d D U P A 1
N1 N 0.6758(5) 0.6742(5) 0.4503(2) 0.0451(13) Uani 0.8826(19) 1 d D U P A 1
N2 N 0.5531(5) 0.7945(4) 0.4108(3) 0.0603(15) Uani 0.8826(19) 1 d D U P A 1
C1 C 0.8628(6) 0.6468(6) 0.4255(3) 0.053(2) Uani 0.8826(19) 1 d D U P A 1
H1A H 0.9209 0.6008 0.4269 0.063 Uiso 0.8826(19) 1 calc R . P A 1
H1B H 0.8911 0.7073 0.4361 0.063 Uiso 0.8826(19) 1 calc R . P A 1
C2 C 0.7722(7) 0.6173(7) 0.4582(3) 0.061(2) Uani 0.8826(19) 1 d D U P A 1
H2A H 0.7551 0.5516 0.4519 0.074 Uiso 0.8826(19) 1 calc R . P A 1
H2B H 0.7947 0.6228 0.4925 0.074 Uiso 0.8826(19) 1 calc R . P A 1
C3 C 0.5795(6) 0.6204(5) 0.4657(2) 0.0558(16) Uani 0.8826(19) 1 d D U P A 1
H3A H 0.5935 0.5910 0.4974 0.067 Uiso 0.8826(19) 1 calc R . P A 1
H3B H 0.5662 0.5706 0.4418 0.067 Uiso 0.8826(19) 1 calc R . P A 1
C4 C 0.4817(6) 0.6798(6) 0.4697(3) 0.070(2) Uani 0.8826(19) 1 d D U P A 1
H4A H 0.4199 0.6394 0.4760 0.084 Uiso 0.8826(19) 1 calc R . P A 1
H4B H 0.4899 0.7213 0.4980 0.084 Uiso 0.8826(19) 1 calc R . P A 1
C5 C 0.4588(6) 0.7370(5) 0.4263(4) 0.070(2) Uani 0.8826(19) 1 d D U P A 1
H5A H 0.3983 0.7785 0.4334 0.084 Uiso 0.8826(19) 1 calc R . P A 1
H5B H 0.4377 0.6961 0.3992 0.084 Uiso 0.8826(19) 1 calc R . P A 1
C6 C 0.6826(7) 0.7626(6) 0.4776(3) 0.0711(19) Uani 0.8826(19) 1 d D U P A 1
H6A H 0.7565 0.7856 0.4772 0.085 Uiso 0.8826(19) 1 calc R . P A 1
H6B H 0.6614 0.7525 0.5117 0.085 Uiso 0.8826(19) 1 calc R . P A 1
C7 C 0.6089(7) 0.8340(6) 0.4540(3) 0.078(2) Uani 0.8826(19) 1 d D U P A 1
H7A H 0.5557 0.8549 0.4780 0.093 Uiso 0.8826(19) 1 calc R . P A 1
H7B H 0.6509 0.8885 0.4438 0.093 Uiso 0.8826(19) 1 calc R . P A 1
C8 C 0.5174(7) 0.8658(6) 0.3761(5) 0.082(2) Uani 0.8826(19) 1 d D U P A 1
H8A H 0.4909 0.9201 0.3943 0.098 Uiso 0.8826(19) 1 calc R . P A 1
H8B H 0.4579 0.8410 0.3566 0.098 Uiso 0.8826(19) 1 calc R . P A 1
C9 C 0.6053(6) 0.8960(5) 0.3425(4) 0.075(3) Uani 0.8826(19) 1 d D U P A 1
H9A H 0.6576 0.9338 0.3605 0.090 Uiso 0.8826(19) 1 calc R . P A 1
H9B H 0.5759 0.9341 0.3159 0.090 Uiso 0.8826(19) 1 calc R . P A 1
C10 C 0.8503(4) 0.8601(4) 0.3857(2) 0.0343(12) Uani 0.8826(19) 1 d D U P A 1
O1 O 0.8571(4) 0.9027(3) 0.42020(16) 0.0542(13) Uani 0.8826(19) 1 d D U P A 1
Ni1A Ni 0.7203(5) 0.7847(4) 0.4124(3) 0.0323(17) Uani 0.1174(19) 1 d D U P A 2
S1A S 0.8858(6) 0.7529(6) 0.4048(3) 0.030(2) Uani 0.1174(19) 1 d D U P A 2
S2A S 0.7391(8) 0.8918(6) 0.3592(4) 0.041(2) Uani 0.1174(19) 1 d D U P A 2
N1A N 0.5677(15) 0.791(2) 0.4084(12) 0.052(4) Uani 0.1174(19) 1 d D U P A 2
N2A N 0.695(2) 0.6728(17) 0.4491(10) 0.041(4) Uani 0.1174(19) 1 d D U P A 2
C1A C 0.611(2) 0.871(4) 0.3300(13) 0.054(7) Uani 0.1174(19) 1 d D U P A 2
H1AA H 0.5905 0.9244 0.3096 0.065 Uiso 0.1174(19) 1 calc R . P A 2
H1AB H 0.6143 0.8152 0.3092 0.065 Uiso 0.1174(19) 1 calc R . P A 2
C2A C 0.530(2) 0.857(4) 0.3704(17) 0.061(6) Uani 0.1174(19) 1 d D U P A 2
H2AA H 0.5142 0.9174 0.3857 0.074 Uiso 0.1174(19) 1 calc R . P A 2
H2AB H 0.4630 0.8332 0.3563 0.074 Uiso 0.1174(19) 1 calc R . P A 2
C3A C 0.521(3) 0.812(3) 0.4574(12) 0.060(6) Uani 0.1174(19) 1 d D U P A 2
H3AA H 0.4437 0.8194 0.4540 0.072 Uiso 0.1174(19) 1 calc R . P A 2
H3AB H 0.5501 0.8724 0.4687 0.072 Uiso 0.1174(19) 1 calc R . P A 2
C4A C 0.544(3) 0.740(3) 0.4953(14) 0.063(6) Uani 0.1174(19) 1 d D U P A 2
H4AA H 0.5290 0.7686 0.5273 0.075 Uiso 0.1174(19) 1 calc R . P A 2
H4AB H 0.4911 0.6901 0.4908 0.075 Uiso 0.1174(19) 1 calc R . P A 2
C5A C 0.650(3) 0.696(3) 0.4985(10) 0.053(6) Uani 0.1174(19) 1 d D U P A 2
H5AA H 0.6444 0.6386 0.5179 0.063 Uiso 0.1174(19) 1 calc R . P A 2
H5AB H 0.6993 0.7382 0.5154 0.063 Uiso 0.1174(19) 1 calc R . P A 2
C6A C 0.540(3) 0.696(2) 0.3933(15) 0.048(6) Uani 0.1174(19) 1 d D U P A 2
H6AA H 0.5467 0.6902 0.3576 0.057 Uiso 0.1174(19) 1 calc R . P A 2
H6AB H 0.4649 0.6829 0.4020 0.057 Uiso 0.1174(19) 1 calc R . P A 2
C7A C 0.613(3) 0.6265(18) 0.4184(14) 0.043(5) Uani 0.1174(19) 1 d D U P A 2
H7AA H 0.5698 0.5847 0.4389 0.052 Uiso 0.1174(19) 1 calc R . P A 2
H7AB H 0.6487 0.5883 0.3935 0.052 Uiso 0.1174(19) 1 calc R . P A 2
C8A C 0.790(3) 0.611(3) 0.4514(17) 0.039(6) Uani 0.1174(19) 1 d D U P A 2
H8AA H 0.7661 0.5458 0.4510 0.047 Uiso 0.1174(19) 1 calc R . P A 2
H8AB H 0.8278 0.6221 0.4822 0.047 Uiso 0.1174(19) 1 calc R . P A 2
C9A C 0.863(3) 0.6280(13) 0.4095(16) 0.030(6) Uani 0.1174(19) 1 d D U P A 2
H9AA H 0.8316 0.6043 0.3791 0.036 Uiso 0.1174(19) 1 calc R . P A 2
H9AB H 0.9315 0.5956 0.4149 0.036 Uiso 0.1174(19) 1 calc R . P A 2
C10A C 0.771(3) 0.7023(19) 0.3099(12) 0.0343(12) Uani 0.1174(19) 1 d D U P A 2
O1A O 0.723(3) 0.6381(19) 0.3008(12) 0.048(8) Uani 0.1174(19) 1 d D U P A 2
P1 P 0.22313(12) 0.54075(9) 0.41819(5) 0.0435(4) Uani 1 1 d D U . . .
F1 F 0.2135(3) 0.4332(2) 0.42144(15) 0.0709(11) Uani 1 1 d D U . . .
F2 F 0.1041(4) 0.5599(4) 0.4189(3) 0.091(3) Uani 0.676(7) 1 d D U P B 1
F3 F 0.2376(6) 0.5561(4) 0.47493(18) 0.071(2) Uani 0.676(7) 1 d D U P B 1
F4 F 0.3526(4) 0.5253(4) 0.4185(3) 0.072(2) Uani 0.676(7) 1 d D U P B 1
F5 F 0.2298(7) 0.5320(4) 0.36159(19) 0.090(3) Uani 0.676(7) 1 d D U P B 1
F6 F 0.2368(4) 0.6490(2) 0.41578(16) 0.0913(15) Uani 1 1 d D U . . .
F2A F 0.1325(10) 0.5404(7) 0.3766(4) 0.068(4) Uani 0.324(7) 1 d D U P B 2
F3A F 0.1240(9) 0.5352(7) 0.4560(4) 0.076(3) Uani 0.324(7) 1 d D U P B 2
F4A F 0.2979(11) 0.5357(8) 0.4626(4) 0.099(5) Uani 0.324(7) 1 d D U P B 2
F5A F 0.3109(12) 0.5401(7) 0.3804(5) 0.087(4) Uani 0.324(7) 1 d D U P B 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
Fe1 C15 2.096(5) . ?
Fe1 C11 2.125(5) . ?
Fe1 C12 2.098(5) . ?
Fe1 C13 2.083(5) . ?
Fe1 C14 2.087(5) . ?
Fe1 S1 2.3141(16) . ?
Fe1 S2 2.3007(14) . ?
Fe1 C10 1.771(6) . ?
Fe1 S1A 2.195(8) . ?
Fe1 S2A 2.116(9) . ?
Fe1 C10A 1.80(2) . ?
C15 C11 1.426(7) . ?
C15 C14 1.432(8) . ?
C15 C20 1.498(8) . ?
C11 C12 1.404(9) . ?
C11 C16 1.500(8) . ?
C12 C13 1.446(8) . ?
C12 C17 1.501(8) . ?
C13 C14 1.422(8) . ?
C13 C18 1.508(9) . ?
C14 C19 1.500(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Ni1 S1 2.1453(19) . ?
Ni1 S2 2.1414(16) . ?
Ni1 N1 1.923(6) . ?
Ni1 N2 1.931(6) . ?
S1 C9 1.833(8) . ?
S2 C1 1.842(7) . ?
N1 C2 1.484(11) . ?
N1 C3 1.503(8) . ?
N1 C6 1.486(9) . ?
N2 C5 1.512(9) . ?
N2 C7 1.496(11) . ?
N2 C8 1.479(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.519(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.507(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.485(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.535(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.509(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O1 1.137(7) . ?
Ni1A S1A 2.146(9) . ?
Ni1A S2A 2.148(10) . ?
Ni1A N1A 1.929(18) . ?
Ni1A N2A 1.937(18) . ?
S1A C9A 1.834(17) . ?
S2A C1A 1.833(18) . ?
N1A C2A 1.49(2) . ?
N1A C3A 1.50(2) . ?
N1A C6A 1.48(2) . ?
N2A C5A 1.51(2) . ?
N2A C7A 1.49(2) . ?
N2A C8A 1.49(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.52(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.51(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.49(2) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.53(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.50(2) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A O1A 1.14(2) . ?
P1 F1 1.564(4) . ?
P1 F2 1.526(6) . ?
P1 F3 1.591(5) . ?
P1 F4 1.647(5) . ?
P1 F5 1.569(5) . ?
P1 F6 1.577(4) . ?
P1 F2A 1.620(8) . ?
P1 F3A 1.629(8) . ?
P1 F4A 1.548(9) . ?
P1 F5A 1.520(9) . ?

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
C15 Fe1 C11 39.5(2) . . ?
C15 Fe1 C12 66.8(2) . . ?
C15 Fe1 S1 161.29(16) . . ?
C15 Fe1 S2 113.06(15) . . ?
C15 Fe1 S1A 89.4(3) . . ?
C15 Fe1 S2A 128.8(3) . . ?
C11 Fe1 S1 130.89(16) . . ?
C11 Fe1 S2 91.70(16) . . ?
C11 Fe1 S1A 103.5(3) . . ?
C12 Fe1 C11 38.8(2) . . ?
C12 Fe1 S1 97.1(2) . . ?
C12 Fe1 S2 105.62(16) . . ?
C12 Fe1 S1A 140.7(3) . . ?
C12 Fe1 S2A 130.8(3) . . ?
C13 Fe1 C15 67.2(2) . . ?
C13 Fe1 C11 66.2(2) . . ?
C13 Fe1 C12 40.5(2) . . ?
C13 Fe1 C14 39.9(2) . . ?
C13 Fe1 S1 94.4(2) . . ?
C13 Fe1 S2 145.04(16) . . ?
C13 Fe1 S1A 153.9(3) . . ?
C13 Fe1 S2A 97.1(3) . . ?
C14 Fe1 C15 40.1(2) . . ?
C14 Fe1 C11 66.2(2) . . ?
C14 Fe1 C12 67.2(2) . . ?
C14 Fe1 S1 126.15(17) . . ?
C14 Fe1 S2 153.12(17) . . ?
C14 Fe1 S1A 114.3(3) . . ?
C14 Fe1 S2A 96.5(3) . . ?
S2 Fe1 S1 79.61(6) . . ?
C10 Fe1 C15 94.1(2) . . ?
C10 Fe1 C11 131.0(2) . . ?
C10 Fe1 C12 154.9(2) . . ?
C10 Fe1 C13 118.3(2) . . ?
C10 Fe1 C14 87.7(2) . . ?
C10 Fe1 S1 98.06(19) . . ?
C10 Fe1 S2 96.70(18) . . ?
S2A Fe1 C11 161.8(3) . . ?
S2A Fe1 S1A 88.5(4) . . ?
C10A Fe1 C15 126.9(11) . . ?
C10A Fe1 C11 87.9(11) . . ?
C10A Fe1 C12 73.8(11) . . ?
C10A Fe1 C13 103.1(11) . . ?
C10A Fe1 C14 140.3(11) . . ?
C10A Fe1 S1A 100.2(11) . . ?
C10A Fe1 S2A 103.7(12) . . ?
C11 C15 Fe1 71.4(3) . . ?
C11 C15 C14 107.1(5) . . ?
C11 C15 C20 127.3(5) . . ?
C14 C15 Fe1 69.6(3) . . ?
C14 C15 C20 125.4(5) . . ?
C20 C15 Fe1 127.2(4) . . ?
C15 C11 Fe1 69.2(3) . . ?
C15 C11 C16 125.1(5) . . ?
C12 C11 Fe1 69.6(3) . . ?
C12 C11 C15 109.4(5) . . ?
C12 C11 C16 125.5(5) . . ?
C16 C11 Fe1 128.3(4) . . ?
C11 C12 Fe1 71.6(3) . . ?
C11 C12 C13 107.5(5) . . ?
C11 C12 C17 126.1(6) . . ?
C13 C12 Fe1 69.2(3) . . ?
C13 C12 C17 126.3(6) . . ?
C17 C12 Fe1 127.0(5) . . ?
C12 C13 Fe1 70.3(3) . . ?
C12 C13 C18 126.3(5) . . ?
C14 C13 Fe1 70.2(3) . . ?
C14 C13 C12 107.6(5) . . ?
C14 C13 C18 126.0(5) . . ?
C18 C13 Fe1 125.9(5) . . ?
C15 C14 Fe1 70.3(3) . . ?
C15 C14 C19 125.4(5) . . ?
C13 C14 Fe1 69.9(3) . . ?
C13 C14 C15 108.2(5) . . ?
C13 C14 C19 126.3(5) . . ?
C19 C14 Fe1 128.3(4) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S2 Ni1 S1 87.13(7) . . ?
N1 Ni1 S1 168.39(19) . . ?
N1 Ni1 S2 93.7(2) . . ?
N1 Ni1 N2 83.6(3) . . ?
N2 Ni1 S1 93.2(3) . . ?
N2 Ni1 S2 168.1(2) . . ?
Ni1 S1 Fe1 84.63(6) . . ?
C9 S1 Fe1 111.0(3) . . ?
C9 S1 Ni1 94.1(3) . . ?
Ni1 S2 Fe1 85.05(5) . . ?
C1 S2 Fe1 110.6(3) . . ?
C1 S2 Ni1 93.9(3) . . ?
C2 N1 Ni1 112.2(4) . . ?
C2 N1 C3 109.4(6) . . ?
C2 N1 C6 110.9(7) . . ?
C3 N1 Ni1 112.7(4) . . ?
C6 N1 Ni1 100.9(5) . . ?
C6 N1 C3 110.5(6) . . ?
C5 N2 Ni1 111.8(5) . . ?
C7 N2 Ni1 99.6(5) . . ?
C7 N2 C5 110.9(7) . . ?
C8 N2 Ni1 112.3(6) . . ?
C8 N2 C5 109.0(7) . . ?
C8 N2 C7 113.0(7) . . ?
S2 C1 H1A 110.1 . . ?
S2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 S2 108.2(6) . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
N1 C2 C1 111.9(6) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N1 C3 C4 112.7(6) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.7(6) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C4 C5 N2 112.3(7) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 H6A 109.8 . . ?
N1 C6 H6B 109.8 . . ?
N1 C6 C7 109.3(6) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
N2 C7 C6 111.3(6) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
N2 C8 C9 112.1(7) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
S1 C9 H9A 109.9 . . ?
S1 C9 H9B 109.9 . . ?
C8 C9 S1 108.8(6) . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O1 C10 Fe1 174.7(5) . . ?
S1A Ni1A S2A 88.9(4) . . ?
N1A Ni1A S1A 166.9(11) . . ?
N1A Ni1A S2A 92.1(8) . . ?
N1A Ni1A N2A 84.5(9) . . ?
N2A Ni1A S1A 91.9(8) . . ?
N2A Ni1A S2A 168.2(11) . . ?
Ni1A S1A Fe1 80.5(3) . . ?
C9A S1A Fe1 109.1(15) . . ?
C9A S1A Ni1A 93.2(12) . . ?
Fe1 S2A Ni1A 82.3(3) . . ?
C1A S2A Fe1 108.7(19) . . ?
C1A S2A Ni1A 94.8(12) . . ?
C2A N1A Ni1A 113.0(16) . . ?
C2A N1A C3A 112(2) . . ?
C3A N1A Ni1A 110.3(19) . . ?
C6A N1A Ni1A 102.1(16) . . ?
C6A N1A C2A 108(2) . . ?
C6A N1A C3A 110(2) . . ?
C5A N2A Ni1A 110.3(19) . . ?
C7A N2A Ni1A 101.2(16) . . ?
C7A N2A C5A 111(2) . . ?
C8A N2A Ni1A 112.8(16) . . ?
C8A N2A C5A 113(2) . . ?
C8A N2A C7A 108(2) . . ?
S2A C1A H1AA 110.3 . . ?
S2A C1A H1AB 110.3 . . ?
H1AA C1A H1AB 108.6 . . ?
C2A C1A S2A 107(2) . . ?
C2A C1A H1AA 110.3 . . ?
C2A C1A H1AB 110.3 . . ?
N1A C2A C1A 113(2) . . ?
N1A C2A H2AA 109.1 . . ?
N1A C2A H2AB 109.1 . . ?
C1A C2A H2AA 109.1 . . ?
C1A C2A H2AB 109.1 . . ?
H2AA C2A H2AB 107.8 . . ?
N1A C3A H3AA 108.7 . . ?
N1A C3A H3AB 108.7 . . ?
N1A C3A C4A 114(2) . . ?
H3AA C3A H3AB 107.6 . . ?
C4A C3A H3AA 108.7 . . ?
C4A C3A H3AB 108.7 . . ?
C3A C4A H4AA 107.2 . . ?
C3A C4A H4AB 107.2 . . ?
H4AA C4A H4AB 106.8 . . ?
C5A C4A C3A 120(2) . . ?
C5A C4A H4AA 107.2 . . ?
C5A C4A H4AB 107.2 . . ?
N2A C5A H5AA 109.2 . . ?
N2A C5A H5AB 109.2 . . ?
C4A C5A N2A 112(2) . . ?
C4A C5A H5AA 109.2 . . ?
C4A C5A H5AB 109.2 . . ?
H5AA C5A H5AB 107.9 . . ?
N1A C6A H6AA 109.7 . . ?
N1A C6A H6AB 109.7 . . ?
N1A C6A C7A 109.8(18) . . ?
H6AA C6A H6AB 108.2 . . ?
C7A C6A H6AA 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
N2A C7A C6A 112.2(18) . . ?
N2A C7A H7AA 109.2 . . ?
N2A C7A H7AB 109.2 . . ?
C6A C7A H7AA 109.2 . . ?
C6A C7A H7AB 109.2 . . ?
H7AA C7A H7AB 107.9 . . ?
N2A C8A H8AA 109.3 . . ?
N2A C8A H8AB 109.3 . . ?
N2A C8A C9A 111(2) . . ?
H8AA C8A H8AB 108.0 . . ?
C9A C8A H8AA 109.3 . . ?
C9A C8A H8AB 109.3 . . ?
S1A C9A H9AA 110.1 . . ?
S1A C9A H9AB 110.1 . . ?
C8A C9A S1A 108.0(19) . . ?
C8A C9A H9AA 110.1 . . ?
C8A C9A H9AB 110.1 . . ?
H9AA C9A H9AB 108.4 . . ?
O1A C10A Fe1 174(3) . . ?
F1 P1 F3 95.2(3) . . ?
F1 P1 F4 86.7(2) . . ?
F1 P1 F5 88.9(3) . . ?
F1 P1 F6 178.0(3) . . ?
F1 P1 F2A 89.0(4) . . ?
F1 P1 F3A 81.7(4) . . ?
F2 P1 F1 96.0(3) . . ?
F2 P1 F3 94.3(4) . . ?
F2 P1 F4 177.1(3) . . ?
F2 P1 F5 94.6(5) . . ?
F2 P1 F6 85.8(3) . . ?
F3 P1 F4 84.2(3) . . ?
F5 P1 F3 169.8(4) . . ?
F5 P1 F4 86.6(4) . . ?
F5 P1 F6 91.9(3) . . ?
F6 P1 F3 83.7(3) . . ?
F6 P1 F4 91.5(3) . . ?
F6 P1 F2A 92.9(4) . . ?
F6 P1 F3A 99.2(4) . . ?
F2A P1 F3A 84.9(6) . . ?
F4A P1 F1 87.4(4) . . ?
F4A P1 F6 90.8(4) . . ?
F4A P1 F2A 172.1(7) . . ?
F4A P1 F3A 87.6(6) . . ?
F5A P1 F1 95.1(4) . . ?
F5A P1 F6 84.1(4) . . ?
F5A P1 F2A 91.6(9) . . ?
F5A P1 F3A 175.3(7) . . ?
F5A P1 F4A 95.7(7) . . ?

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
Fe1 C15 C11 C12 58.0(4) . . . . ?
Fe1 C15 C11 C16 -123.0(5) . . . . ?
Fe1 C15 C14 C13 -59.9(4) . . . . ?
Fe1 C15 C14 C19 123.5(5) . . . . ?
Fe1 C11 C12 C13 60.2(4) . . . . ?
Fe1 C11 C12 C17 -122.9(7) . . . . ?
Fe1 C12 C13 C14 60.6(4) . . . . ?
Fe1 C12 C13 C18 -120.6(7) . . . . ?
Fe1 C13 C14 C15 60.1(4) . . . . ?
Fe1 C13 C14 C19 -123.3(6) . . . . ?
Fe1 S1 C9 C8 -126.4(7) . . . . ?
Fe1 S2 C1 C2 127.2(6) . . . . ?
Fe1 S1A C9A C8A -127(3) . . . . ?
Fe1 S2A C1A C2A 127(3) . . . . ?
C15 C11 C12 Fe1 -57.8(4) . . . . ?
C15 C11 C12 C13 2.4(6) . . . . ?
C15 C11 C12 C17 179.4(6) . . . . ?
C11 C15 C14 Fe1 61.9(3) . . . . ?
C11 C15 C14 C13 2.0(6) . . . . ?
C11 C15 C14 C19 -174.6(5) . . . . ?
C11 C12 C13 Fe1 -61.7(4) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C11 C12 C13 C18 177.6(6) . . . . ?
C12 C13 C14 Fe1 -60.7(4) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C12 C13 C14 C19 176.0(5) . . . . ?
C14 C15 C11 Fe1 -60.8(3) . . . . ?
C14 C15 C11 C12 -2.8(6) . . . . ?
C14 C15 C11 C16 176.3(5) . . . . ?
C20 C15 C11 Fe1 123.1(5) . . . . ?
C20 C15 C11 C12 -178.9(5) . . . . ?
C20 C15 C11 C16 0.1(9) . . . . ?
C20 C15 C14 Fe1 -121.9(5) . . . . ?
C20 C15 C14 C13 178.3(5) . . . . ?
C20 C15 C14 C19 1.7(8) . . . . ?
C16 C11 C12 Fe1 123.2(5) . . . . ?
C16 C11 C12 C13 -176.6(5) . . . . ?
C16 C11 C12 C17 0.3(10) . . . . ?
C17 C12 C13 Fe1 121.3(7) . . . . ?
C17 C12 C13 C14 -178.1(6) . . . . ?
C17 C12 C13 C18 0.7(11) . . . . ?
C18 C13 C14 Fe1 120.5(7) . . . . ?
C18 C13 C14 C15 -179.3(6) . . . . ?
C18 C13 C14 C19 -2.8(10) . . . . ?
Ni1 S1 C9 C8 -40.6(7) . . . . ?
Ni1 S2 C1 C2 41.0(6) . . . . ?
Ni1 N1 C2 C1 29.8(9) . . . . ?
Ni1 N1 C3 C4 -67.6(7) . . . . ?
Ni1 N1 C6 C7 38.3(6) . . . . ?
Ni1 N2 C5 C4 69.5(8) . . . . ?
Ni1 N2 C7 C6 -37.4(7) . . . . ?
Ni1 N2 C8 C9 -29.4(10) . . . . ?
S2 C1 C2 N1 -49.0(9) . . . . ?
N1 C3 C4 C5 51.7(8) . . . . ?
N1 C6 C7 N2 -0.4(8) . . . . ?
N2 C8 C9 S1 48.5(11) . . . . ?
C2 N1 C3 C4 166.9(7) . . . . ?
C2 N1 C6 C7 157.3(6) . . . . ?
C3 N1 C2 C1 155.7(7) . . . . ?
C3 N1 C6 C7 -81.1(7) . . . . ?
C3 C4 C5 N2 -52.7(8) . . . . ?
C5 N2 C7 C6 80.5(7) . . . . ?
C5 N2 C8 C9 -153.9(8) . . . . ?
C6 N1 C2 C1 -82.2(9) . . . . ?
C6 N1 C3 C4 44.5(8) . . . . ?
C7 N2 C5 C4 -40.7(9) . . . . ?
C7 N2 C8 C9 82.3(10) . . . . ?
C8 N2 C5 C4 -165.7(7) . . . . ?
C8 N2 C7 C6 -156.7(6) . . . . ?
Ni1A S1A C9A C8A -46(3) . . . . ?
Ni1A S2A C1A C2A 43(3) . . . . ?
Ni1A N1A C2A C1A 25(4) . . . . ?
Ni1A N1A C3A C4A -62(4) . . . . ?
Ni1A N1A C6A C7A 37(3) . . . . ?
Ni1A N2A C5A C4A 65(3) . . . . ?
Ni1A N2A C7A C6A -33(3) . . . . ?
Ni1A N2A C8A C9A -24(4) . . . . ?
S2A C1A C2A N1A -47(5) . . . . ?
N1A C3A C4A C5A 41(5) . . . . ?
N1A C6A C7A N2A -3(4) . . . . ?
N2A C8A C9A S1A 49(4) . . . . ?
C2A N1A C3A C4A 171(3) . . . . ?
C2A N1A C6A C7A 157(3) . . . . ?
C3A N1A C2A C1A 151(4) . . . . ?
C3A N1A C6A C7A -80(3) . . . . ?
C3A C4A C5A N2A -42(5) . . . . ?
C5A N2A C7A C6A 84(3) . . . . ?
C5A N2A C8A C9A -150(3) . . . . ?
C6A N1A C2A C1A -87(4) . . . . ?
C6A N1A C3A C4A 50(4) . . . . ?
C7A N2A C5A C4A -47(4) . . . . ?
C7A N2A C8A C9A 87(4) . . . . ?
C8A N2A C5A C4A -168(3) . . . . ?
C8A N2A C7A C6A -152(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
