# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_4701rt
_database_code_depnum_ccdc_archive 'CCDC 1496473'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2016-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        SCO221
_chemical_formula_moiety         'C18 H21 Fe N7 S3, 2(B F4)'
_chemical_formula_sum            'C18 H21 B2 F8 Fe N7 S3'
_chemical_formula_weight         661.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.356(2)
_cell_length_b                   9.0081(10)
_cell_length_c                   17.826(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.410(7)
_cell_angle_gamma                90
_cell_volume                     2614.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.409
_cell_measurement_theta_min      2.292
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.8396.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            71942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.584
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'ApexII detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4047
_reflns_number_total             5122
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.082
_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)+(0.0619P)²+8.3320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C17(H17A,H17B),
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16)
;
_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
Fe Fe 0.75278(4) 0.50377(6) 0.01039(3) 0.03740(19) Uani 1 1 d . . . . .
S1 S 0.83217(10) 0.03826(14) -0.06230(9) 0.0634(4) Uani 1 1 d . . . . .
S2 S 0.98725(7) 0.74609(15) -0.04853(7) 0.0516(3) Uani 1 1 d . . . . .
S3 S 0.55906(8) 0.66596(17) -0.17334(7) 0.0548(3) Uani 1 1 d . . . . .
N1 N 0.8118(2) 0.3166(4) -0.04881(19) 0.0373(8) Uani 1 1 d . . . . .
N2 N 0.7014(2) 0.3045(4) 0.0518(2) 0.0436(9) Uani 1 1 d . . . . .
N3 N 0.7108(2) 0.5241(4) 0.1609(2) 0.0431(9) Uani 1 1 d . . . . .
N4 N 0.8421(2) 0.6407(4) -0.04930(19) 0.0373(8) Uani 1 1 d . . . . .
N5 N 0.8567(2) 0.5397(4) 0.0926(2) 0.0403(8) Uani 1 1 d . . . . .
N6 N 0.6695(2) 0.5223(4) -0.0934(2) 0.0405(8) Uani 1 1 d . . . . .
N7 N 0.6737(2) 0.6895(4) 0.0297(2) 0.0446(9) Uani 1 1 d . . . . .
C1 C 0.7889(3) 0.1889(5) -0.0239(2) 0.0398(9) Uani 1 1 d . . . . .
C2 C 0.8832(3) 0.1539(6) -0.1169(3) 0.0577(13) Uani 1 1 d . . . . .
H2 H 0.9183 0.1228 -0.1519 0.069 Uiso 1 1 calc R . . . .
C3 C 0.8660(3) 0.2969(6) -0.1027(3) 0.0462(11) Uani 1 1 d . . . . .
H3 H 0.8888 0.3757 -0.1271 0.055 Uiso 1 1 calc R . . . .
C4 C 0.7274(3) 0.1827(5) 0.0302(3) 0.0482(11) Uani 1 1 d . . . . .
H4 H 0.7086 0.0930 0.0478 0.058 Uiso 1 1 calc R . . . .
C5 C 0.6392(3) 0.3069(7) 0.1062(3) 0.0585(13) Uani 1 1 d . . . . .
H5A H 0.6220 0.2066 0.1168 0.070 Uiso 1 1 calc R . . . .
H5B H 0.5914 0.3626 0.0859 0.070 Uiso 1 1 calc R . . . .
C6 C 0.6773(3) 0.3795(6) 0.1773(3) 0.0558(13) Uani 1 1 d . . . . .
H6A H 0.6361 0.3908 0.2127 0.067 Uiso 1 1 calc R . . . .
H6B H 0.7207 0.3166 0.2005 0.067 Uiso 1 1 calc R . . . .
C7 C 0.9096(2) 0.6675(5) -0.0047(2) 0.0376(9) Uani 1 1 d . . . . .
C8 C 0.9267(3) 0.7408(5) -0.1313(3) 0.0495(11) Uani 1 1 d . . . . .
H8 H 0.9425 0.7733 -0.1773 0.059 Uiso 1 1 calc R . . . .
C9 C 0.8525(3) 0.6829(5) -0.1210(2) 0.0457(11) Uani 1 1 d . . . . .
H9 H 0.8112 0.6726 -0.1602 0.055 Uiso 1 1 calc R . . . .
C10 C 0.9150(3) 0.6191(5) 0.0732(2) 0.0422(10) Uani 1 1 d . . . . .
H10 H 0.9593 0.6452 0.1073 0.051 Uiso 1 1 calc R . . . .
C11 C 0.8591(3) 0.4908(6) 0.1715(2) 0.0495(11) Uani 1 1 d . . . . .
H11A H 0.9100 0.5222 0.1992 0.059 Uiso 1 1 calc R . . . .
H11B H 0.8560 0.3834 0.1738 0.059 Uiso 1 1 calc R . . . .
C12 C 0.7873(3) 0.5582(6) 0.2057(2) 0.0515(12) Uani 1 1 d . . . . .
H12A H 0.7852 0.5202 0.2564 0.062 Uiso 1 1 calc R . . . .
H12B H 0.7943 0.6650 0.2089 0.062 Uiso 1 1 calc R . . . .
C13 C 0.6213(3) 0.6393(5) -0.0922(2) 0.0413(10) Uani 1 1 d . . . . .
C14 C 0.5998(3) 0.5126(6) -0.2107(3) 0.0528(12) Uani 1 1 d . . . . .
H14 H 0.5848 0.4761 -0.2589 0.063 Uiso 1 1 calc R . . . .
C15 C 0.6567(3) 0.4516(6) -0.1609(3) 0.0515(12) Uani 1 1 d . . . . .
H15 H 0.6855 0.3665 -0.1718 0.062 Uiso 1 1 calc R . . . .
C16 C 0.6212(3) 0.7268(6) -0.0245(3) 0.0485(11) Uani 1 1 d . . . . .
H16 H 0.5852 0.8057 -0.0205 0.058 Uiso 1 1 calc R . . . .
C17 C 0.6711(4) 0.7626(6) 0.1033(3) 0.0569(13) Uani 1 1 d . . . . .
H17A H 0.6293 0.8393 0.1001 0.068 Uiso 1 1 calc R . . . .
H17B H 0.7237 0.8079 0.1189 0.068 Uiso 1 1 calc R . . . .
C18 C 0.6514(3) 0.6454(6) 0.1588(3) 0.0584(13) Uani 1 1 d . . . . .
H18A H 0.6519 0.6892 0.2085 0.070 Uiso 1 1 calc R . . . .
H18B H 0.5967 0.6067 0.1448 0.070 Uiso 1 1 calc R . . . .
F1 F 0.9208(7) 0.8808(8) 0.1891(5) 0.231(4) Uani 1 1 d . . . . .
F2 F 0.8190(3) 0.9971(9) 0.2171(3) 0.167(3) Uani 1 1 d . . . . .
F3 F 0.9428(3) 1.0826(8) 0.2432(3) 0.149(2) Uani 1 1 d . . . . .
F4 F 0.8880(4) 1.0859(11) 0.1301(3) 0.212(4) Uani 1 1 d . . . . .
B1 B 0.8908(4) 1.0126(7) 0.1907(3) 0.0543(14) Uani 1 1 d . . . . .
F5 F 0.4951(2) 0.9823(4) -0.1104(2) 0.0915(12) Uani 1 1 d . . . . .
F6 F 0.5424(3) 1.2011(6) -0.0602(3) 0.1224(18) Uani 1 1 d . . . . .
F7 F 0.5370(3) 1.1633(5) -0.1814(2) 0.1010(14) Uani 1 1 d . . . . .
F8 F 0.6283(3) 1.0418(6) -0.1039(4) 0.144(2) Uani 1 1 d . . . . .
B2 B 0.5523(4) 1.0971(8) -0.1139(3) 0.0572(15) 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
Fe N1 2.254(4) . ?
Fe N2 2.142(4) . ?
Fe N4 2.254(3) . ?
Fe N5 2.162(4) . ?
Fe N6 2.198(4) . ?
Fe N7 2.162(4) . ?
S1 C1 1.704(4) . ?
S1 C2 1.698(6) . ?
S2 C7 1.707(4) . ?
S2 C8 1.698(5) . ?
S3 C13 1.704(4) . ?
S3 C14 1.697(6) . ?
N1 C1 1.301(5) . ?
N1 C3 1.378(6) . ?
N2 C4 1.251(6) . ?
N2 C5 1.471(6) . ?
N3 C6 1.454(6) . ?
N3 C12 1.453(6) . ?
N3 C18 1.460(6) . ?
N4 C7 1.320(5) . ?
N4 C9 1.359(6) . ?
N5 C10 1.267(6) . ?
N5 C11 1.471(6) . ?
N6 C13 1.319(6) . ?
N6 C15 1.359(6) . ?
N7 C16 1.274(6) . ?
N7 C17 1.472(6) . ?
C1 C4 1.458(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.348(7) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.507(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C10 1.449(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.350(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.501(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C16 1.443(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.343(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.502(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
F1 B1 1.286(9) . ?
F2 B1 1.313(8) . ?
F3 B1 1.359(8) . ?
F4 B1 1.263(8) . ?
F5 B2 1.399(7) . ?
F6 B2 1.360(8) . ?
F7 B2 1.344(7) . ?
F8 B2 1.336(8) . ?

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
N1 Fe N4 82.12(13) . . ?
N2 Fe N1 74.56(14) . . ?
N2 Fe N4 156.02(14) . . ?
N2 Fe N5 101.57(14) . . ?
N2 Fe N6 97.00(14) . . ?
N2 Fe N7 109.49(15) . . ?
N5 Fe N1 94.89(13) . . ?
N5 Fe N4 74.62(13) . . ?
N5 Fe N6 160.85(14) . . ?
N6 Fe N1 85.48(13) . . ?
N6 Fe N4 86.50(13) . . ?
N7 Fe N1 160.45(13) . . ?
N7 Fe N4 94.36(14) . . ?
N7 Fe N5 102.74(14) . . ?
N7 Fe N6 75.09(14) . . ?
C2 S1 C1 89.3(2) . . ?
C8 S2 C7 89.3(2) . . ?
C14 S3 C13 89.6(2) . . ?
C1 N1 Fe 110.6(3) . . ?
C1 N1 C3 110.4(4) . . ?
C3 N1 Fe 139.0(3) . . ?
C4 N2 Fe 118.3(3) . . ?
C4 N2 C5 119.5(4) . . ?
C5 N2 Fe 122.2(3) . . ?
C6 N3 C18 114.4(4) . . ?
C12 N3 C6 113.6(4) . . ?
C12 N3 C18 113.1(4) . . ?
C7 N4 Fe 111.0(3) . . ?
C7 N4 C9 110.1(4) . . ?
C9 N4 Fe 137.8(3) . . ?
C10 N5 Fe 117.6(3) . . ?
C10 N5 C11 118.6(4) . . ?
C11 N5 Fe 123.4(3) . . ?
C13 N6 Fe 111.8(3) . . ?
C13 N6 C15 110.2(4) . . ?
C15 N6 Fe 137.8(3) . . ?
C16 N7 Fe 117.0(3) . . ?
C16 N7 C17 118.9(4) . . ?
C17 N7 Fe 123.7(3) . . ?
N1 C1 S1 115.0(3) . . ?
N1 C1 C4 119.9(4) . . ?
C4 C1 S1 125.0(3) . . ?
S1 C2 H2 124.6 . . ?
C3 C2 S1 110.8(4) . . ?
C3 C2 H2 124.6 . . ?
N1 C3 H3 122.8 . . ?
C2 C3 N1 114.5(5) . . ?
C2 C3 H3 122.8 . . ?
N2 C4 C1 116.5(4) . . ?
N2 C4 H4 121.8 . . ?
C1 C4 H4 121.8 . . ?
N2 C5 H5A 110.2 . . ?
N2 C5 H5B 110.2 . . ?
N2 C5 C6 107.7(4) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N3 C6 C5 110.6(4) . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N4 C7 S2 114.6(3) . . ?
N4 C7 C10 119.6(4) . . ?
C10 C7 S2 125.6(3) . . ?
S2 C8 H8 124.7 . . ?
C9 C8 S2 110.5(4) . . ?
C9 C8 H8 124.7 . . ?
N4 C9 H9 122.3 . . ?
C8 C9 N4 115.4(4) . . ?
C8 C9 H9 122.3 . . ?
N5 C10 C7 116.9(4) . . ?
N5 C10 H10 121.6 . . ?
C7 C10 H10 121.6 . . ?
N5 C11 H11A 110.0 . . ?
N5 C11 H11B 110.0 . . ?
N5 C11 C12 108.5(4) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
N3 C12 C11 110.9(4) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
N6 C13 S3 114.2(3) . . ?
N6 C13 C16 119.8(4) . . ?
C16 C13 S3 125.9(3) . . ?
S3 C14 H14 124.9 . . ?
C15 C14 S3 110.3(4) . . ?
C15 C14 H14 124.9 . . ?
N6 C15 H15 122.2 . . ?
C14 C15 N6 115.7(5) . . ?
C14 C15 H15 122.2 . . ?
N7 C16 C13 115.9(4) . . ?
N7 C16 H16 122.1 . . ?
C13 C16 H16 122.1 . . ?
N7 C17 H17A 110.2 . . ?
N7 C17 H17B 110.2 . . ?
N7 C17 C18 107.4(4) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
N3 C18 C17 111.1(4) . . ?
N3 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
F1 B1 F2 105.4(7) . . ?
F1 B1 F3 103.2(7) . . ?
F2 B1 F3 109.1(6) . . ?
F4 B1 F1 116.5(8) . . ?
F4 B1 F2 113.6(7) . . ?
F4 B1 F3 108.5(7) . . ?
F6 B2 F5 110.7(5) . . ?
F7 B2 F5 107.4(4) . . ?
F7 B2 F6 107.4(6) . . ?
F8 B2 F5 109.6(6) . . ?
F8 B2 F6 109.5(5) . . ?
F8 B2 F7 112.2(6) . . ?

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
Fe N1 C1 S1 -177.97(19) . . . . ?
Fe N1 C1 C4 4.8(5) . . . . ?
Fe N1 C3 C2 178.2(3) . . . . ?
Fe N2 C4 C1 -2.2(6) . . . . ?
Fe N2 C5 C6 -61.9(5) . . . . ?
Fe N4 C7 S2 170.62(19) . . . . ?
Fe N4 C7 C10 -4.4(5) . . . . ?
Fe N4 C9 C8 -166.1(3) . . . . ?
Fe N5 C10 C7 -5.3(5) . . . . ?
Fe N5 C11 C12 -56.8(5) . . . . ?
Fe N6 C13 S3 176.5(2) . . . . ?
Fe N6 C13 C16 -6.8(5) . . . . ?
Fe N6 C15 C14 -175.2(4) . . . . ?
Fe N7 C16 C13 0.1(6) . . . . ?
Fe N7 C17 C18 -56.6(5) . . . . ?
S1 C1 C4 N2 -179.0(3) . . . . ?
S1 C2 C3 N1 -0.4(6) . . . . ?
S2 C7 C10 N5 -167.7(3) . . . . ?
S2 C8 C9 N4 -0.7(5) . . . . ?
S3 C13 C16 N7 -179.0(4) . . . . ?
S3 C14 C15 N6 0.0(6) . . . . ?
N1 C1 C4 N2 -2.1(7) . . . . ?
N2 C5 C6 N3 54.0(6) . . . . ?
N4 C7 C10 N5 6.7(6) . . . . ?
N5 C11 C12 N3 54.2(5) . . . . ?
N6 C13 C16 N7 4.7(7) . . . . ?
N7 C17 C18 N3 56.3(6) . . . . ?
C1 S1 C2 C3 0.8(4) . . . . ?
C1 N1 C3 C2 -0.4(6) . . . . ?
C2 S1 C1 N1 -1.1(4) . . . . ?
C2 S1 C1 C4 175.9(4) . . . . ?
C3 N1 C1 S1 1.1(5) . . . . ?
C3 N1 C1 C4 -176.2(4) . . . . ?
C4 N2 C5 C6 116.0(5) . . . . ?
C5 N2 C4 C1 179.8(4) . . . . ?
C6 N3 C12 C11 83.3(5) . . . . ?
C6 N3 C18 C17 -148.2(4) . . . . ?
C7 S2 C8 C9 0.8(4) . . . . ?
C7 N4 C9 C8 0.2(6) . . . . ?
C8 S2 C7 N4 -0.7(3) . . . . ?
C8 S2 C7 C10 174.0(4) . . . . ?
C9 N4 C7 S2 0.4(5) . . . . ?
C9 N4 C7 C10 -174.6(4) . . . . ?
C10 N5 C11 C12 116.3(5) . . . . ?
C11 N5 C10 C7 -178.8(4) . . . . ?
C12 N3 C6 C5 -142.4(4) . . . . ?
C12 N3 C18 C17 79.6(5) . . . . ?
C13 S3 C14 C15 0.0(4) . . . . ?
C13 N6 C15 C14 0.0(6) . . . . ?
C14 S3 C13 N6 0.0(4) . . . . ?
C14 S3 C13 C16 -176.4(4) . . . . ?
C15 N6 C13 S3 0.0(5) . . . . ?
C15 N6 C13 C16 176.7(4) . . . . ?
C16 N7 C17 C18 116.2(5) . . . . ?
C17 N7 C16 C13 -173.2(4) . . . . ?
C18 N3 C6 C5 85.7(5) . . . . ?
C18 N3 C12 C11 -144.1(4) . . . . ?

_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_4701ttf
_database_code_depnum_ccdc_archive 'CCDC 1496474'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2016-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        SCO221
_chemical_formula_moiety         'C18 H21 Fe N7 S3, 2(B F4)'
_chemical_formula_sum            'C18 H21 B2 F8 Fe N7 S3'
_chemical_formula_weight         661.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.0951(5)
_cell_length_b                   8.8292(2)
_cell_length_c                   17.4770(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.211(2)
_cell_angle_gamma                90
_cell_volume                     2479.70(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      2.334
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0739 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.9212.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            93559
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.995
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.718
_diffrn_ambient_temperature      100
_diffrn_detector                 'ApexII detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  KappaApex-II
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4365
_reflns_number_total             4859
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+2.0313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C17(H17A,H17B),
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16)
;
_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
Fe Fe 0.76249(2) 0.99729(2) 0.49476(2) 0.01153(6) Uani 1 1 d . . . . .
S1 S 0.81192(3) 1.47046(5) 0.44170(3) 0.02322(10) Uani 1 1 d . . . . .
S2 S 0.98782(2) 0.73688(5) 0.45662(2) 0.01646(9) Uani 1 1 d . . . . .
S3 S 0.57290(2) 0.81385(5) 0.33159(2) 0.01981(10) Uani 1 1 d . . . . .
N1 N 0.80714(8) 1.18243(15) 0.45196(7) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.68904(8) 1.14485(15) 0.54038(7) 0.0153(3) Uani 1 1 d . . . . .
N3 N 0.70876(9) 0.96129(17) 0.67894(8) 0.0206(3) Uani 1 1 d . . . . .
N4 N 0.84697(8) 0.87249(14) 0.44882(7) 0.0131(3) Uani 1 1 d . . . . .
N5 N 0.84724(8) 0.99506(14) 0.58044(7) 0.0135(3) Uani 1 1 d . . . . .
N6 N 0.68300(8) 0.97103(15) 0.40659(7) 0.0146(3) Uani 1 1 d . . . . .
N7 N 0.70519(8) 0.81199(15) 0.52812(7) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.77179(10) 1.30739(18) 0.47670(9) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.87840(10) 1.3652(2) 0.38986(9) 0.0199(3) Uani 1 1 d . . . . .
H2 H 0.9180 1.4066 0.3574 0.024 Uiso 1 1 calc R . . . .
C3 C 0.86686(10) 1.21510(19) 0.40145(9) 0.0160(3) Uani 1 1 d . . . . .
H3 H 0.8974 1.1391 0.3767 0.019 Uiso 1 1 calc R . . . .
C4 C 0.70279(10) 1.28485(19) 0.52492(9) 0.0187(3) Uani 1 1 d . . . . .
H4 H 0.6706 1.3657 0.5435 0.022 Uiso 1 1 calc R . . . .
C5 C 0.61796(10) 1.1109(2) 0.58673(9) 0.0208(4) Uani 1 1 d . . . . .
H5A H 0.5878 1.0214 0.5653 0.025 Uiso 1 1 calc R . . . .
H5B H 0.5790 1.1978 0.5848 0.025 Uiso 1 1 calc R . . . .
C6 C 0.64764(11) 1.0795(2) 0.67032(10) 0.0237(4) Uani 1 1 d . . . . .
H6A H 0.6714 1.1738 0.6930 0.028 Uiso 1 1 calc R . . . .
H6B H 0.5989 1.0514 0.6995 0.028 Uiso 1 1 calc R . . . .
C7 C 0.91181(9) 0.84034(17) 0.49686(9) 0.0138(3) Uani 1 1 d . . . . .
C8 C 0.93136(10) 0.74125(18) 0.37049(9) 0.0159(3) Uani 1 1 d . . . . .
H8 H 0.9487 0.6970 0.3245 0.019 Uiso 1 1 calc R . . . .
C9 C 0.85854(10) 0.81640(17) 0.37696(9) 0.0150(3) Uani 1 1 d . . . . .
H9 H 0.8188 0.8291 0.3352 0.018 Uiso 1 1 calc R . . . .
C10 C 0.91118(9) 0.91050(18) 0.57120(9) 0.0149(3) Uani 1 1 d . . . . .
H10 H 0.9541 0.8958 0.6100 0.018 Uiso 1 1 calc R . . . .
C11 C 0.84496(10) 1.07933(19) 0.65295(9) 0.0173(3) Uani 1 1 d . . . . .
H11A H 0.8220 1.1818 0.6427 0.021 Uiso 1 1 calc R . . . .
H11B H 0.9022 1.0907 0.6760 0.021 Uiso 1 1 calc R . . . .
C12 C 0.79118(10) 0.9964(2) 0.70926(9) 0.0198(4) Uani 1 1 d . . . . .
H12A H 0.8194 0.9010 0.7252 0.024 Uiso 1 1 calc R . . . .
H12B H 0.7870 1.0599 0.7556 0.024 Uiso 1 1 calc R . . . .
C13 C 0.63829(9) 0.84516(19) 0.41015(9) 0.0160(3) Uani 1 1 d . . . . .
C14 C 0.60539(10) 0.9800(2) 0.29297(10) 0.0206(4) Uani 1 1 d . . . . .
H14 H 0.5852 1.0193 0.2449 0.025 Uiso 1 1 calc R . . . .
C15 C 0.66377(10) 1.0482(2) 0.34000(9) 0.0186(3) Uani 1 1 d . . . . .
H15 H 0.6892 1.1416 0.3278 0.022 Uiso 1 1 calc R . . . .
C16 C 0.65091(10) 0.75618(19) 0.47898(9) 0.0176(3) Uani 1 1 d . . . . .
H16 H 0.6218 0.6646 0.4874 0.021 Uiso 1 1 calc R . . . .
C17 C 0.72276(11) 0.72789(19) 0.59979(9) 0.0196(3) Uani 1 1 d . . . . .
H17A H 0.7837 0.7195 0.6098 0.024 Uiso 1 1 calc R . . . .
H17B H 0.6999 0.6242 0.5942 0.024 Uiso 1 1 calc R . . . .
C18 C 0.68485(11) 0.8059(2) 0.66772(10) 0.0222(4) Uani 1 1 d . . . . .
H18A H 0.6235 0.8009 0.6604 0.027 Uiso 1 1 calc R . . . .
H18B H 0.7011 0.7486 0.7149 0.027 Uiso 1 1 calc R . . . .
F1 F 0.09261(9) 0.33380(13) 0.29993(7) 0.0449(3) Uani 1 1 d . . . . .
F2 F 0.17514(8) 0.52877(18) 0.27302(8) 0.0518(4) Uani 1 1 d . . . . .
F3 F 0.03605(7) 0.54757(15) 0.24841(7) 0.0403(3) Uani 1 1 d . . . . .
F4 F 0.09042(7) 0.54686(15) 0.37147(6) 0.0386(3) Uani 1 1 d . . . . .
B1 B 0.09865(13) 0.4894(2) 0.29840(11) 0.0216(4) Uani 1 1 d . . . . .
F5 F 0.54150(8) 0.51359(14) 0.60505(7) 0.0404(3) Uani 1 1 d . . . . .
F6 F 0.48596(7) 0.73428(14) 0.55844(6) 0.0372(3) Uani 1 1 d . . . . .
F7 F 0.47864(6) 0.67569(13) 0.68418(6) 0.0291(2) Uani 1 1 d . . . . .
F8 F 0.40055(7) 0.54561(14) 0.59426(7) 0.0404(3) Uani 1 1 d . . . . .
B2 B 0.47635(13) 0.6176(2) 0.61005(11) 0.0229(4) 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
Fe N1 1.9515(13) . ?
Fe N2 1.9586(13) . ?
Fe N4 1.9570(13) . ?
Fe N5 1.9683(13) . ?
Fe N6 1.9607(13) . ?
Fe N7 1.9817(13) . ?
S1 C1 1.7054(17) . ?
S1 C2 1.7139(18) . ?
S2 C7 1.7095(15) . ?
S2 C8 1.7147(16) . ?
S3 C13 1.7051(16) . ?
S3 C14 1.7088(18) . ?
N1 C1 1.325(2) . ?
N1 C3 1.372(2) . ?
N2 C4 1.287(2) . ?
N2 C5 1.469(2) . ?
N3 C6 1.436(2) . ?
N3 C12 1.434(2) . ?
N3 C18 1.436(2) . ?
N4 C7 1.333(2) . ?
N4 C9 1.372(2) . ?
N5 C10 1.289(2) . ?
N5 C11 1.472(2) . ?
N6 C13 1.327(2) . ?
N6 C15 1.369(2) . ?
N7 C16 1.288(2) . ?
N7 C17 1.470(2) . ?
C1 C4 1.445(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.355(2) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.537(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C10 1.440(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.357(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.533(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.442(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.354(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
F1 B1 1.377(2) . ?
F2 B1 1.376(2) . ?
F3 B1 1.394(2) . ?
F4 B1 1.387(2) . ?
F5 B2 1.400(2) . ?
F6 B2 1.384(2) . ?
F7 B2 1.392(2) . ?
F8 B2 1.389(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe N2 80.93(6) . . ?
N1 Fe N4 92.01(5) . . ?
N1 Fe N5 92.61(5) . . ?
N1 Fe N6 92.05(5) . . ?
N1 Fe N7 172.62(5) . . ?
N2 Fe N5 96.05(5) . . ?
N2 Fe N6 90.94(5) . . ?
N2 Fe N7 97.35(6) . . ?
N4 Fe N2 172.13(6) . . ?
N4 Fe N5 80.72(5) . . ?
N4 Fe N6 92.79(5) . . ?
N4 Fe N7 90.08(5) . . ?
N5 Fe N7 94.71(5) . . ?
N6 Fe N5 172.13(6) . . ?
N6 Fe N7 80.77(5) . . ?
C1 S1 C2 89.56(8) . . ?
C7 S2 C8 89.59(8) . . ?
C13 S3 C14 89.43(8) . . ?
C1 N1 Fe 113.48(11) . . ?
C1 N1 C3 111.35(14) . . ?
C3 N1 Fe 135.17(11) . . ?
C4 N2 Fe 116.02(11) . . ?
C4 N2 C5 117.37(14) . . ?
C5 N2 Fe 126.53(11) . . ?
C12 N3 C6 119.71(15) . . ?
C12 N3 C18 119.49(14) . . ?
C18 N3 C6 120.22(14) . . ?
C7 N4 Fe 113.51(10) . . ?
C7 N4 C9 110.98(13) . . ?
C9 N4 Fe 135.37(11) . . ?
C10 N5 Fe 115.76(11) . . ?
C10 N5 C11 117.34(13) . . ?
C11 N5 Fe 126.90(10) . . ?
C13 N6 Fe 113.19(11) . . ?
C13 N6 C15 111.05(14) . . ?
C15 N6 Fe 135.71(11) . . ?
C16 N7 Fe 115.41(11) . . ?
C16 N7 C17 117.76(14) . . ?
C17 N7 Fe 126.67(10) . . ?
N1 C1 S1 114.06(12) . . ?
N1 C1 C4 115.70(14) . . ?
C4 C1 S1 130.12(13) . . ?
S1 C2 H2 124.6 . . ?
C3 C2 S1 110.87(13) . . ?
C3 C2 H2 124.6 . . ?
N1 C3 H3 122.9 . . ?
C2 C3 N1 114.12(15) . . ?
C2 C3 H3 122.9 . . ?
N2 C4 C1 113.67(14) . . ?
N2 C4 H4 123.2 . . ?
C1 C4 H4 123.2 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 C6 110.54(13) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
N3 C6 C5 113.94(14) . . ?
N3 C6 H6A 108.8 . . ?
N3 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N4 C7 S2 114.06(12) . . ?
N4 C7 C10 115.59(14) . . ?
C10 C7 S2 129.98(12) . . ?
S2 C8 H8 124.6 . . ?
C9 C8 S2 110.83(12) . . ?
C9 C8 H8 124.6 . . ?
N4 C9 H9 122.7 . . ?
C8 C9 N4 114.51(14) . . ?
C8 C9 H9 122.7 . . ?
N5 C10 C7 114.09(14) . . ?
N5 C10 H10 123.0 . . ?
C7 C10 H10 123.0 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
N5 C11 C12 110.71(13) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N3 C12 C11 114.19(13) . . ?
N3 C12 H12A 108.7 . . ?
N3 C12 H12B 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N6 C13 S3 114.19(12) . . ?
N6 C13 C16 116.36(14) . . ?
C16 C13 S3 129.45(13) . . ?
S3 C14 H14 124.5 . . ?
C15 C14 S3 111.05(13) . . ?
C15 C14 H14 124.5 . . ?
N6 C15 H15 122.9 . . ?
C14 C15 N6 114.25(16) . . ?
C14 C15 H15 122.9 . . ?
N7 C16 C13 113.98(14) . . ?
N7 C16 H16 123.0 . . ?
C13 C16 H16 123.0 . . ?
N7 C17 H17A 109.3 . . ?
N7 C17 H17B 109.3 . . ?
N7 C17 C18 111.60(14) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
N3 C18 C17 114.90(14) . . ?
N3 C18 H18A 108.5 . . ?
N3 C18 H18B 108.5 . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
F1 B1 F3 109.29(16) . . ?
F1 B1 F4 109.65(16) . . ?
F2 B1 F1 108.88(16) . . ?
F2 B1 F3 109.46(16) . . ?
F2 B1 F4 109.72(16) . . ?
F4 B1 F3 109.82(15) . . ?
F6 B2 F5 109.65(16) . . ?
F6 B2 F7 109.51(16) . . ?
F6 B2 F8 109.88(15) . . ?
F7 B2 F5 108.59(15) . . ?
F8 B2 F5 109.89(16) . . ?
F8 B2 F7 109.30(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
Fe N1 C1 S1 178.43(7) . . . . ?
Fe N1 C1 C4 -5.06(18) . . . . ?
Fe N1 C3 C2 -178.43(12) . . . . ?
Fe N2 C4 C1 -0.75(18) . . . . ?
Fe N2 C5 C6 82.00(17) . . . . ?
Fe N4 C7 S2 -177.86(7) . . . . ?
Fe N4 C7 C10 -4.10(17) . . . . ?
Fe N4 C9 C8 175.70(11) . . . . ?
Fe N5 C10 C7 4.14(17) . . . . ?
Fe N5 C11 C12 81.45(16) . . . . ?
Fe N6 C13 S3 -176.40(7) . . . . ?
Fe N6 C13 C16 4.17(18) . . . . ?
Fe N6 C15 C14 176.42(12) . . . . ?
Fe N7 C16 C13 -3.65(18) . . . . ?
Fe N7 C17 C18 78.35(16) . . . . ?
S1 C1 C4 N2 179.71(13) . . . . ?
S1 C2 C3 N1 -1.17(18) . . . . ?
S2 C7 C10 N5 172.57(12) . . . . ?
S2 C8 C9 N4 0.79(18) . . . . ?
S3 C13 C16 N7 -179.69(12) . . . . ?
S3 C14 C15 N6 -0.29(19) . . . . ?
N1 C1 C4 N2 3.9(2) . . . . ?
N2 C5 C6 N3 -55.4(2) . . . . ?
N4 C7 C10 N5 0.0(2) . . . . ?
N5 C11 C12 N3 -53.70(19) . . . . ?
N6 C13 C16 N7 -0.4(2) . . . . ?
N7 C17 C18 N3 -54.97(19) . . . . ?
C1 S1 C2 C3 0.10(13) . . . . ?
C1 N1 C3 C2 1.9(2) . . . . ?
C2 S1 C1 N1 1.02(13) . . . . ?
C2 S1 C1 C4 -174.86(16) . . . . ?
C3 N1 C1 S1 -1.85(17) . . . . ?
C3 N1 C1 C4 174.66(13) . . . . ?
C4 N2 C5 C6 -101.37(17) . . . . ?
C5 N2 C4 C1 -177.74(13) . . . . ?
C6 N3 C12 C11 -74.67(19) . . . . ?
C6 N3 C18 C17 115.28(17) . . . . ?
C7 S2 C8 C9 -1.32(13) . . . . ?
C7 N4 C9 C8 0.42(19) . . . . ?
C8 S2 C7 N4 1.63(12) . . . . ?
C8 S2 C7 C10 -171.03(15) . . . . ?
C9 N4 C7 S2 -1.47(17) . . . . ?
C9 N4 C7 C10 172.29(13) . . . . ?
C10 N5 C11 C12 -98.65(16) . . . . ?
C11 N5 C10 C7 -175.78(13) . . . . ?
C12 N3 C6 C5 115.59(17) . . . . ?
C12 N3 C18 C17 -73.51(19) . . . . ?
C13 S3 C14 C15 0.89(13) . . . . ?
C13 N6 C15 C14 -0.7(2) . . . . ?
C14 S3 C13 N6 -1.35(13) . . . . ?
C14 S3 C13 C16 177.99(16) . . . . ?
C15 N6 C13 S3 1.42(17) . . . . ?
C15 N6 C13 C16 -178.01(14) . . . . ?
C16 N7 C17 C18 -106.47(17) . . . . ?
C17 N7 C16 C13 -179.37(13) . . . . ?
C18 N3 C6 C5 -73.2(2) . . . . ?
C18 N3 C12 C11 114.07(17) . . . . ?

_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_cu4378n
_database_code_depnum_ccdc_archive 'CCDC 1496475'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2016-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H21 Fe N7 S3, 2(C F3 O3 S)'
_chemical_formula_sum            'C20 H21 F6 Fe N7 O6 S5'
_chemical_formula_weight         785.59
_chemical_absolute_configuration ad
_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'
N N 0.0311 0.0180 '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'
F F 0.0727 0.0534 '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'
Fe Fe -1.1336 3.1974 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   19.6249(5)
_cell_length_b                   10.1650(3)
_cell_length_c                   14.9187(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2976.09(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9664
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.58
_cell_measurement_theta_min      4.35
_shelx_estimated_absorpt_T_max   0.441
_shelx_estimated_absorpt_T_min   0.084
_exptl_absorpt_coefficient_mu    8.156
_exptl_absorpt_correction_T_max  0.34265
_exptl_absorpt_correction_T_min  0.01378
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
R1(int) was 0.2365 before and 0.1332 after correction.
The Ratio of minimum to maximum transmission is 0.0499.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40315
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.490
_diffrn_reflns_theta_min         4.349
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                5093
_reflns_number_total             5313
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 2259 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.006(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.053
_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)+(0.0741P)²+5.4669P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1436
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C17(H17A,H17B),
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), 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
Fe Fe 0.59352(5) 0.74984(10) 0.60164(8) 0.0131(3) Uani 1 1 d . . . . .
S1 S 0.39588(8) 0.68443(18) 0.72832(12) 0.0231(4) Uani 1 1 d . . . . .
S2 S 0.73438(8) 0.47023(17) 0.72257(12) 0.0226(4) Uani 1 1 d . . . . .
S3 S 0.66818(10) 1.12657(19) 0.70429(13) 0.0290(4) Uani 1 1 d . . . . .
N1 N 0.5137(3) 0.7624(6) 0.6794(4) 0.0173(12) Uani 1 1 d . . . . .
N2 N 0.5340(3) 0.6222(6) 0.5413(4) 0.0186(12) Uani 1 1 d . . . . .
N3 N 0.5852(3) 0.7399(6) 0.3774(5) 0.0197(13) Uani 1 1 d . . . . .
N4 N 0.6331(3) 0.6140(6) 0.6771(4) 0.0163(11) Uani 1 1 d . . . . .
N5 N 0.6760(3) 0.7112(7) 0.5311(4) 0.0179(12) Uani 1 1 d . . . . .
N6 N 0.6418(3) 0.8859(6) 0.6690(4) 0.0174(12) Uani 1 1 d . . . . .
N7 N 0.5638(3) 0.9079(6) 0.5340(4) 0.0183(12) Uani 1 1 d . . . . .
C1 C 0.4625(3) 0.6840(7) 0.6568(5) 0.0197(14) Uani 1 1 d . . . . .
C2 C 0.4379(4) 0.7938(8) 0.7945(5) 0.0238(15) Uani 1 1 d . . . . .
H2 H 0.4204 0.8281 0.8491 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4996(3) 0.8259(7) 0.7596(5) 0.0216(15) Uani 1 1 d . . . . .
H3 H 0.5301 0.8860 0.7873 0.026 Uiso 1 1 calc R . . . .
C4 C 0.4751(3) 0.6036(7) 0.5781(5) 0.0223(15) Uani 1 1 d . . . . .
H4 H 0.4428 0.5424 0.5556 0.027 Uiso 1 1 calc R . . . .
C5 C 0.5498(4) 0.5416(8) 0.4620(5) 0.0228(15) Uani 1 1 d . . . . .
H5A H 0.5180 0.4661 0.4591 0.027 Uiso 1 1 calc R . . . .
H5B H 0.5967 0.5066 0.4672 0.027 Uiso 1 1 calc R . . . .
C6 C 0.5437(4) 0.6231(8) 0.3770(5) 0.0242(16) Uani 1 1 d . . . . .
H6A H 0.5568 0.5679 0.3251 0.029 Uiso 1 1 calc R . . . .
H6B H 0.4954 0.6490 0.3689 0.029 Uiso 1 1 calc R . . . .
C7 C 0.6931(3) 0.5700(7) 0.6482(5) 0.0185(14) Uani 1 1 d . . . . .
C8 C 0.6682(4) 0.4876(8) 0.7965(6) 0.0268(16) Uani 1 1 d . . . . .
H8 H 0.6664 0.4479 0.8541 0.032 Uiso 1 1 calc R . . . .
C9 C 0.6186(3) 0.5656(7) 0.7619(5) 0.0227(15) Uani 1 1 d . . . . .
H9 H 0.5776 0.5853 0.7931 0.027 Uiso 1 1 calc R . . . .
C10 C 0.7163(3) 0.6252(7) 0.5643(5) 0.0203(14) Uani 1 1 d . . . . .
H10 H 0.7577 0.5999 0.5363 0.024 Uiso 1 1 calc R . . . .
C11 C 0.6979(3) 0.7770(8) 0.4491(5) 0.0226(15) Uani 1 1 d . . . . .
H11A H 0.7473 0.7620 0.4401 0.027 Uiso 1 1 calc R . . . .
H11B H 0.6905 0.8729 0.4552 0.027 Uiso 1 1 calc R . . . .
C12 C 0.6585(3) 0.7260(8) 0.3664(5) 0.0208(15) Uani 1 1 d . . . . .
H12A H 0.6731 0.7755 0.3126 0.025 Uiso 1 1 calc R . . . .
H12B H 0.6696 0.6321 0.3567 0.025 Uiso 1 1 calc R . . . .
C13 C 0.6297(3) 1.0073(7) 0.6416(5) 0.0222(15) Uani 1 1 d . . . . .
C14 C 0.7034(4) 1.0074(9) 0.7710(5) 0.0288(17) Uani 1 1 d . . . . .
H14 H 0.7323 1.0241 0.8207 0.035 Uiso 1 1 calc R . . . .
C15 C 0.6843(3) 0.8865(8) 0.7431(5) 0.0218(15) Uani 1 1 d . . . . .
H15 H 0.6989 0.8081 0.7719 0.026 Uiso 1 1 calc R . . . .
C16 C 0.5847(4) 1.0189(7) 0.5659(5) 0.0208(14) Uani 1 1 d . . . . .
H16 H 0.5716 1.1013 0.5414 0.025 Uiso 1 1 calc R . . . .
C17 C 0.5174(3) 0.9096(7) 0.4576(5) 0.0223(15) Uani 1 1 d . . . . .
H17A H 0.4986 0.9993 0.4501 0.027 Uiso 1 1 calc R . . . .
H17B H 0.4790 0.8489 0.4692 0.027 Uiso 1 1 calc R . . . .
C18 C 0.5543(4) 0.8677(8) 0.3703(5) 0.0235(15) Uani 1 1 d . . . . .
H18A H 0.5211 0.8670 0.3204 0.028 Uiso 1 1 calc R . . . .
H18B H 0.5899 0.9333 0.3559 0.028 Uiso 1 1 calc R . . . .
S4 S 0.20542(8) 0.74684(17) 0.45679(13) 0.0197(4) Uani 1 1 d . . . . .
F1 F 0.3362(2) 0.7938(6) 0.4331(4) 0.0421(13) Uani 1 1 d . . . . .
F2 F 0.2984(2) 0.8506(5) 0.5629(4) 0.0372(12) Uani 1 1 d . . . . .
F3 F 0.3141(2) 0.6464(5) 0.5326(3) 0.0345(11) Uani 1 1 d . . . . .
O1 O 0.1892(3) 0.8789(6) 0.4281(4) 0.0309(13) Uani 1 1 d . . . . .
O2 O 0.2108(3) 0.6518(7) 0.3863(5) 0.0394(15) Uani 1 1 d . . . . .
O3 O 0.1676(3) 0.7019(6) 0.5341(4) 0.0285(12) Uani 1 1 d . . . . .
C19 C 0.2929(4) 0.7626(8) 0.4993(6) 0.0263(17) Uani 1 1 d . . . . .
S5 S 0.40724(8) 0.24204(17) 0.49350(14) 0.0184(4) Uani 1 1 d . . . . .
F4 F 0.4167(4) 0.2541(8) 0.6673(5) 0.071(2) Uani 1 1 d . . . . .
F5 F 0.4197(3) 0.0569(7) 0.6155(5) 0.0593(18) Uani 1 1 d . . . . .
F6 F 0.3253(3) 0.1626(7) 0.6213(5) 0.062(2) Uani 1 1 d . . . . .
O4 O 0.3752(3) 0.1492(6) 0.4354(5) 0.0391(14) Uani 1 1 d . . . . .
O5 O 0.3756(3) 0.3700(5) 0.4963(4) 0.0282(12) Uani 1 1 d . . . . .
O6 O 0.4805(3) 0.2448(5) 0.4887(5) 0.0286(13) Uani 1 1 d . . . . .
C20 C 0.3911(5) 0.1760(10) 0.6035(7) 0.042(2) 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
Fe N1 1.954(6) . ?
Fe N2 1.964(6) . ?
Fe N4 1.943(6) . ?
Fe N5 1.971(6) . ?
Fe N6 1.955(6) . ?
Fe N7 1.985(6) . ?
S1 C1 1.688(7) . ?
S1 C2 1.701(8) . ?
S2 C7 1.708(7) . ?
S2 C8 1.713(8) . ?
S3 C13 1.707(8) . ?
S3 C14 1.713(9) . ?
N1 C1 1.326(9) . ?
N1 C3 1.387(10) . ?
N2 C4 1.294(9) . ?
N2 C5 1.472(9) . ?
N3 C6 1.441(10) . ?
N3 C12 1.453(9) . ?
N3 C18 1.438(9) . ?
N4 C7 1.332(9) . ?
N4 C9 1.388(9) . ?
N5 C10 1.277(10) . ?
N5 C11 1.460(9) . ?
N6 C13 1.322(10) . ?
N6 C15 1.384(9) . ?
N7 C16 1.292(10) . ?
N7 C17 1.458(9) . ?
C1 C4 1.451(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(10) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.520(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C10 1.445(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.357(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.546(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.438(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.351(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.549(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
S4 O1 1.445(6) . ?
S4 O2 1.432(6) . ?
S4 O3 1.445(6) . ?
S4 C19 1.838(8) . ?
F1 C19 1.342(10) . ?
F2 C19 1.308(10) . ?
F3 C19 1.347(10) . ?
S5 O4 1.427(6) . ?
S5 O5 1.441(5) . ?
S5 O6 1.440(6) . ?
S5 C20 1.801(9) . ?
F4 C20 1.337(13) . ?
F5 C20 1.347(11) . ?
F6 C20 1.324(11) . ?

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
N1 Fe N2 80.7(2) . . ?
N1 Fe N5 171.5(3) . . ?
N1 Fe N6 92.1(2) . . ?
N1 Fe N7 90.8(2) . . ?
N2 Fe N5 96.4(2) . . ?
N2 Fe N7 97.3(2) . . ?
N4 Fe N1 91.3(2) . . ?
N4 Fe N2 91.9(2) . . ?
N4 Fe N5 80.8(2) . . ?
N4 Fe N6 90.7(3) . . ?
N4 Fe N7 170.8(2) . . ?
N5 Fe N7 97.6(3) . . ?
N6 Fe N2 172.4(2) . . ?
N6 Fe N5 91.0(2) . . ?
N6 Fe N7 80.3(2) . . ?
C1 S1 C2 89.6(3) . . ?
C7 S2 C8 89.8(3) . . ?
C13 S3 C14 89.7(4) . . ?
C1 N1 Fe 114.6(5) . . ?
C1 N1 C3 110.4(6) . . ?
C3 N1 Fe 134.6(5) . . ?
C4 N2 Fe 115.7(5) . . ?
C4 N2 C5 116.7(6) . . ?
C5 N2 Fe 127.6(4) . . ?
C6 N3 C12 118.6(6) . . ?
C18 N3 C6 120.4(6) . . ?
C18 N3 C12 119.8(6) . . ?
C7 N4 Fe 113.9(5) . . ?
C7 N4 C9 110.9(6) . . ?
C9 N4 Fe 134.3(5) . . ?
C10 N5 Fe 115.9(5) . . ?
C10 N5 C11 117.2(6) . . ?
C11 N5 Fe 126.7(5) . . ?
C13 N6 Fe 114.5(5) . . ?
C13 N6 C15 110.6(6) . . ?
C15 N6 Fe 134.9(5) . . ?
C16 N7 Fe 115.2(5) . . ?
C16 N7 C17 118.4(6) . . ?
C17 N7 Fe 126.2(5) . . ?
N1 C1 S1 115.1(6) . . ?
N1 C1 C4 114.6(6) . . ?
C4 C1 S1 130.2(5) . . ?
S1 C2 H2 124.3 . . ?
C3 C2 S1 111.5(6) . . ?
C3 C2 H2 124.3 . . ?
N1 C3 H3 123.3 . . ?
C2 C3 N1 113.4(7) . . ?
C2 C3 H3 123.3 . . ?
N2 C4 C1 114.4(6) . . ?
N2 C4 H4 122.8 . . ?
C1 C4 H4 122.8 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 C6 110.5(6) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
N3 C6 C5 113.6(6) . . ?
N3 C6 H6A 108.8 . . ?
N3 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N4 C7 S2 114.2(5) . . ?
N4 C7 C10 115.3(6) . . ?
C10 C7 S2 130.1(5) . . ?
S2 C8 H8 124.4 . . ?
C9 C8 S2 111.1(6) . . ?
C9 C8 H8 124.4 . . ?
N4 C9 H9 123.0 . . ?
C8 C9 N4 114.0(7) . . ?
C8 C9 H9 123.0 . . ?
N5 C10 C7 114.0(6) . . ?
N5 C10 H10 123.0 . . ?
C7 C10 H10 123.0 . . ?
N5 C11 H11A 109.3 . . ?
N5 C11 H11B 109.3 . . ?
N5 C11 C12 111.6(6) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N3 C12 C11 111.9(6) . . ?
N3 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N6 C13 S3 114.5(6) . . ?
N6 C13 C16 115.5(7) . . ?
C16 C13 S3 130.0(6) . . ?
S3 C14 H14 124.7 . . ?
C15 C14 S3 110.7(6) . . ?
C15 C14 H14 124.7 . . ?
N6 C15 H15 122.7 . . ?
C14 C15 N6 114.6(7) . . ?
C14 C15 H15 122.7 . . ?
N7 C16 C13 114.4(7) . . ?
N7 C16 H16 122.8 . . ?
C13 C16 H16 122.8 . . ?
N7 C17 H17A 109.4 . . ?
N7 C17 H17B 109.4 . . ?
N7 C17 C18 111.2(5) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
N3 C18 C17 112.6(6) . . ?
N3 C18 H18A 109.1 . . ?
N3 C18 H18B 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
O1 S4 O3 114.7(4) . . ?
O1 S4 C19 103.1(4) . . ?
O2 S4 O1 115.2(4) . . ?
O2 S4 O3 114.2(4) . . ?
O2 S4 C19 104.1(4) . . ?
O3 S4 C19 103.4(4) . . ?
F1 C19 S4 111.0(6) . . ?
F1 C19 F3 106.5(7) . . ?
F2 C19 S4 112.8(5) . . ?
F2 C19 F1 108.7(7) . . ?
F2 C19 F3 107.9(7) . . ?
F3 C19 S4 109.8(5) . . ?
O4 S5 O5 115.1(4) . . ?
O4 S5 O6 115.0(4) . . ?
O4 S5 C20 103.2(5) . . ?
O5 S5 C20 103.6(4) . . ?
O6 S5 O5 114.4(3) . . ?
O6 S5 C20 103.2(4) . . ?
F4 C20 S5 111.2(7) . . ?
F4 C20 F5 106.4(8) . . ?
F5 C20 S5 112.6(6) . . ?
F6 C20 S5 113.1(7) . . ?
F6 C20 F4 106.5(8) . . ?
F6 C20 F5 106.6(8) . . ?

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
Fe N1 C1 S1 175.1(3) . . . . ?
Fe N1 C1 C4 -0.2(8) . . . . ?
Fe N1 C3 C2 -173.0(6) . . . . ?
Fe N2 C4 C1 1.8(8) . . . . ?
Fe N2 C5 C6 -78.8(7) . . . . ?
Fe N4 C7 S2 170.2(3) . . . . ?
Fe N4 C7 C10 -3.2(8) . . . . ?
Fe N4 C9 C8 -167.2(6) . . . . ?
Fe N5 C10 C7 0.8(8) . . . . ?
Fe N5 C11 C12 -79.3(7) . . . . ?
Fe N6 C13 S3 176.6(3) . . . . ?
Fe N6 C13 C16 -1.6(8) . . . . ?
Fe N6 C15 C14 -176.0(5) . . . . ?
Fe N7 C16 C13 3.9(8) . . . . ?
Fe N7 C17 C18 -78.8(7) . . . . ?
S1 C1 C4 N2 -175.4(6) . . . . ?
S1 C2 C3 N1 -0.3(9) . . . . ?
S2 C7 C10 N5 -170.5(6) . . . . ?
S2 C8 C9 N4 -0.9(9) . . . . ?
S3 C13 C16 N7 -179.4(5) . . . . ?
S3 C14 C15 N6 0.0(8) . . . . ?
N1 C1 C4 N2 -1.0(9) . . . . ?
N2 C5 C6 N3 55.8(8) . . . . ?
N4 C7 C10 N5 1.6(9) . . . . ?
N5 C11 C12 N3 56.4(8) . . . . ?
N6 C13 C16 N7 -1.6(9) . . . . ?
N7 C17 C18 N3 56.9(8) . . . . ?
C1 S1 C2 C3 0.6(6) . . . . ?
C1 N1 C3 C2 -0.4(9) . . . . ?
C2 S1 C1 N1 -0.9(6) . . . . ?
C2 S1 C1 C4 173.5(7) . . . . ?
C3 N1 C1 S1 0.9(7) . . . . ?
C3 N1 C1 C4 -174.4(6) . . . . ?
C4 N2 C5 C6 104.2(7) . . . . ?
C5 N2 C4 C1 179.1(6) . . . . ?
C6 N3 C12 C11 -118.2(8) . . . . ?
C6 N3 C18 C17 73.3(9) . . . . ?
C7 S2 C8 C9 0.5(6) . . . . ?
C7 N4 C9 C8 0.9(9) . . . . ?
C8 S2 C7 N4 0.0(6) . . . . ?
C8 S2 C7 C10 172.2(7) . . . . ?
C9 N4 C7 S2 -0.5(8) . . . . ?
C9 N4 C7 C10 -173.9(6) . . . . ?
C10 N5 C11 C12 105.5(7) . . . . ?
C11 N5 C10 C7 176.5(6) . . . . ?
C12 N3 C6 C5 73.4(9) . . . . ?
C12 N3 C18 C17 -119.4(7) . . . . ?
C13 S3 C14 C15 -0.2(6) . . . . ?
C13 N6 C15 C14 0.4(9) . . . . ?
C14 S3 C13 N6 0.5(6) . . . . ?
C14 S3 C13 C16 178.3(7) . . . . ?
C15 N6 C13 S3 -0.6(7) . . . . ?
C15 N6 C13 C16 -178.7(6) . . . . ?
C16 N7 C17 C18 106.2(7) . . . . ?
C17 N7 C16 C13 179.4(6) . . . . ?
C18 N3 C6 C5 -119.1(8) . . . . ?
C18 N3 C12 C11 74.3(9) . . . . ?
O1 S4 C19 F1 -65.3(6) . . . . ?
O1 S4 C19 F2 56.9(7) . . . . ?
O1 S4 C19 F3 177.2(6) . . . . ?
O2 S4 C19 F1 55.3(7) . . . . ?
O2 S4 C19 F2 177.5(6) . . . . ?
O2 S4 C19 F3 -62.2(7) . . . . ?
O3 S4 C19 F1 175.0(6) . . . . ?
O3 S4 C19 F2 -62.9(7) . . . . ?
O3 S4 C19 F3 57.5(6) . . . . ?
O4 S5 C20 F4 -178.5(7) . . . . ?
O4 S5 C20 F5 62.3(8) . . . . ?
O4 S5 C20 F6 -58.7(8) . . . . ?
O5 S5 C20 F4 -58.1(7) . . . . ?
O5 S5 C20 F5 -177.3(7) . . . . ?
O5 S5 C20 F6 61.7(8) . . . . ?
O6 S5 C20 F4 61.5(7) . . . . ?
O6 S5 C20 F5 -57.8(8) . . . . ?
O6 S5 C20 F6 -178.7(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_mo4718f
_database_code_depnum_ccdc_archive 'CCDC 1496476'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2016-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        1[SbF6]2
_chemical_formula_moiety         '2(F6 Sb), C18 H21 Fe N7 S3'
_chemical_formula_sum            'C18 H21 F12 Fe N7 S3 Sb2'
_chemical_formula_weight         958.95
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'

_cell_length_a                   10.0709(9)
_cell_length_b                   10.0709(9)
_cell_length_c                   49.888(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4381.9(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      3.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0614 before and 0.0401 after correction.
The Ratio of minimum to maximum transmission is 0.8834.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2772
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            42543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6970
_reflns_number_total             7013
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0168
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0099P)²+4.4518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0382
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.675(13) 0.325(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C17(H17A,H17B),
 C18(H18A,H18B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), 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
Sb1 Sb 0.87503(3) 0.12267(3) 0.49028(2) 0.01142(5) Uani 1 1 d . . . . .
F1 F 0.9530(3) 0.3044(3) 0.51005(5) 0.0233(5) Uani 1 1 d . . . . .
F2 F 0.6832(3) 0.0470(3) 0.50666(5) 0.0242(5) Uani 1 1 d . . . . .
F3 F 0.7968(3) -0.0583(3) 0.46992(6) 0.0251(5) Uani 1 1 d . . . . .
F4 F 1.0622(3) 0.1977(3) 0.47202(5) 0.0200(5) Uani 1 1 d . . . . .
F5 F 0.9364(3) 0.0335(3) 0.51688(5) 0.0228(5) Uani 1 1 d . . . . .
F6 F 0.8109(3) 0.2082(3) 0.46326(5) 0.0194(5) Uani 1 1 d . . . . .
Sb2 Sb 0.34818(3) -0.14678(3) 0.58677(2) 0.01201(5) Uani 1 1 d . . . . .
F7 F 0.4295(3) 0.0033(3) 0.61374(5) 0.0229(5) Uani 1 1 d . . . . .
F8 F 0.5207(3) -0.0254(3) 0.56545(5) 0.0197(5) Uani 1 1 d . . . . .
F9 F 0.2669(3) -0.2979(3) 0.55994(5) 0.0291(6) Uani 1 1 d . . . . .
F10 F 0.1784(3) -0.2658(3) 0.60896(5) 0.0219(5) Uani 1 1 d . . . . .
F11 F 0.4487(3) -0.2441(3) 0.60172(5) 0.0237(5) Uani 1 1 d . . . . .
F12 F 0.2483(3) -0.0499(3) 0.57147(5) 0.0253(5) Uani 1 1 d . . . . .
Fe Fe 0.67998(6) 0.51243(6) 0.54491(2) 0.00838(10) Uani 1 1 d . . . . .
S1 S 0.82612(11) 0.95313(10) 0.58389(2) 0.01659(18) Uani 1 1 d . . . . .
S2 S 0.97649(11) 0.60994(12) 0.47481(2) 0.0192(2) Uani 1 1 d . . . . .
S3 S 0.77417(11) 0.27279(11) 0.60824(2) 0.01564(18) Uani 1 1 d . . . . .
N1 N 0.7762(3) 0.6895(4) 0.56920(6) 0.0110(6) Uani 1 1 d . . . . .
N2 N 0.5932(4) 0.6342(3) 0.52977(6) 0.0111(6) Uani 1 1 d . . . . .
N3 N 0.3073(4) 0.3355(4) 0.52420(6) 0.0138(6) Uani 1 1 d . . . . .
N4 N 0.8535(4) 0.6098(3) 0.51964(6) 0.0107(6) Uani 1 1 d . . . . .
N5 N 0.6033(3) 0.3542(3) 0.51688(6) 0.0095(5) Uani 1 1 d . . . . .
N6 N 0.7704(4) 0.4125(4) 0.56578(6) 0.0114(6) Uani 1 1 d . . . . .
N7 N 0.5115(3) 0.3998(3) 0.57077(6) 0.0100(6) Uani 1 1 d . . . . .
C1 C 0.7368(4) 0.7944(4) 0.56410(8) 0.0127(7) Uani 1 1 d . . . . .
C2 C 0.9239(4) 0.8768(5) 0.59943(8) 0.0171(8) Uani 1 1 d . . . . .
H2 H 0.9971 0.9262 0.6133 0.021 Uiso 1 1 calc R . . . .
C3 C 0.8831(4) 0.7366(4) 0.58939(7) 0.0150(7) Uani 1 1 d . . . . .
H3 H 0.9248 0.6761 0.5957 0.018 Uiso 1 1 calc R . . . .
C4 C 0.6342(4) 0.7619(4) 0.54169(7) 0.0134(7) Uani 1 1 d . . . . .
H4 H 0.5997 0.8299 0.5362 0.016 Uiso 1 1 calc R . . . .
C5 C 0.4945(4) 0.5958(4) 0.50612(7) 0.0132(7) Uani 1 1 d . . . . .
H5A H 0.5345 0.5569 0.4918 0.016 Uiso 1 1 calc R . . . .
H5B H 0.4980 0.6899 0.4994 0.016 Uiso 1 1 calc R . . . .
C6 C 0.3268(4) 0.4743(4) 0.51212(7) 0.0135(7) Uani 1 1 d . . . . .
H6A H 0.2825 0.5198 0.5242 0.016 Uiso 1 1 calc R . . . .
H6B H 0.2680 0.4474 0.4952 0.016 Uiso 1 1 calc R . . . .
C7 C 0.8302(4) 0.5282(4) 0.49740(7) 0.0132(7) Uani 1 1 d . . . . .
C8 C 1.0761(5) 0.7601(5) 0.49659(8) 0.0209(8) Uani 1 1 d . . . . .
H8 H 1.1753 0.8448 0.4932 0.025 Uiso 1 1 calc R . . . .
C9 C 0.9941(4) 0.7413(4) 0.51923(8) 0.0161(7) Uani 1 1 d . . . . .
H9 H 1.0307 0.8130 0.5336 0.019 Uiso 1 1 calc R . . . .
C10 C 0.6897(4) 0.3830(4) 0.49625(7) 0.0126(7) Uani 1 1 d . . . . .
H10 H 0.6632 0.3145 0.4815 0.015 Uiso 1 1 calc R . . . .
C11 C 0.4598(4) 0.2062(4) 0.51745(7) 0.0116(7) Uani 1 1 d . . . . .
H11A H 0.4404 0.1642 0.5359 0.014 Uiso 1 1 calc R . . . .
H11B H 0.4689 0.1326 0.5055 0.014 Uiso 1 1 calc R . . . .
C12 C 0.3252(4) 0.2260(4) 0.50824(7) 0.0132(7) Uani 1 1 d . . . . .
H12A H 0.3415 0.2599 0.4893 0.016 Uiso 1 1 calc R . . . .
H12B H 0.2294 0.1256 0.5092 0.016 Uiso 1 1 calc R . . . .
C13 C 0.6855(4) 0.3346(4) 0.58675(8) 0.0109(6) Uani 1 1 d . . . . .
C14 C 0.9335(4) 0.3557(4) 0.58842(8) 0.0161(7) Uani 1 1 d . . . . .
H14 H 1.0255 0.3548 0.5922 0.019 Uiso 1 1 calc R . . . .
C15 C 0.9125(4) 0.4231(4) 0.56645(7) 0.0117(7) Uani 1 1 d . . . . .
H15 H 0.9880 0.4725 0.5529 0.014 Uiso 1 1 calc R . . . .
C16 C 0.5387(4) 0.3262(4) 0.58921(7) 0.0118(7) Uani 1 1 d . . . . .
H16 H 0.4681 0.2714 0.6032 0.014 Uiso 1 1 calc R . . . .
C17 C 0.3657(4) 0.4003(4) 0.57233(7) 0.0134(7) Uani 1 1 d . . . . .
H17A H 0.3860 0.5064 0.5699 0.016 Uiso 1 1 calc R . . . .
H17B H 0.3202 0.3649 0.5903 0.016 Uiso 1 1 calc R . . . .
C18 C 0.2512(4) 0.2972(4) 0.55111(8) 0.0142(7) Uani 1 1 d . . . . .
H18A H 0.2235 0.1897 0.5547 0.017 Uiso 1 1 calc R . . . .
H18B H 0.1567 0.3038 0.5527 0.017 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.872(2) . ?
Sb1 F2 1.873(2) . ?
Sb1 F3 1.881(2) . ?
Sb1 F4 1.879(2) . ?
Sb1 F5 1.872(2) . ?
Sb1 F6 1.879(2) . ?
Sb2 F7 1.878(2) . ?
Sb2 F8 1.876(2) . ?
Sb2 F9 1.879(3) . ?
Sb2 F10 1.881(2) . ?
Sb2 F11 1.879(2) . ?
Sb2 F12 1.878(2) . ?
Fe N1 1.964(3) . ?
Fe N2 1.978(3) . ?
Fe N4 1.973(3) . ?
Fe N5 1.965(3) . ?
Fe N6 1.960(3) . ?
Fe N7 1.977(3) . ?
S1 C1 1.703(4) . ?
S1 C2 1.708(4) . ?
S2 C7 1.705(4) . ?
S2 C8 1.719(4) . ?
S3 C13 1.700(4) . ?
S3 C14 1.706(4) . ?
N1 C1 1.326(5) . ?
N1 C3 1.374(5) . ?
N2 C4 1.283(5) . ?
N2 C5 1.465(4) . ?
N3 C6 1.442(5) . ?
N3 C12 1.443(5) . ?
N3 C18 1.433(5) . ?
N4 C7 1.330(5) . ?
N4 C9 1.372(5) . ?
N5 C10 1.283(5) . ?
N5 C11 1.469(5) . ?
N6 C13 1.331(5) . ?
N6 C15 1.381(5) . ?
N7 C16 1.294(5) . ?
N7 C17 1.473(4) . ?
C1 C4 1.444(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.354(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.540(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C10 1.441(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.356(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.536(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.443(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.360(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.527(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

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
F1 Sb1 F2 90.65(12) . . ?
F1 Sb1 F3 179.10(12) . . ?
F1 Sb1 F4 90.92(11) . . ?
F1 Sb1 F5 91.03(11) . . ?
F1 Sb1 F6 90.11(11) . . ?
F2 Sb1 F3 89.65(12) . . ?
F2 Sb1 F4 176.83(11) . . ?
F2 Sb1 F6 88.77(11) . . ?
F4 Sb1 F3 88.74(11) . . ?
F4 Sb1 F6 88.47(11) . . ?
F5 Sb1 F2 90.93(11) . . ?
F5 Sb1 F3 89.81(12) . . ?
F5 Sb1 F4 91.79(11) . . ?
F5 Sb1 F6 178.83(12) . . ?
F6 Sb1 F3 89.05(11) . . ?
F7 Sb2 F9 179.62(13) . . ?
F7 Sb2 F10 89.02(11) . . ?
F7 Sb2 F11 90.20(12) . . ?
F8 Sb2 F7 89.59(11) . . ?
F8 Sb2 F9 90.58(11) . . ?
F8 Sb2 F10 178.47(11) . . ?
F8 Sb2 F11 89.98(11) . . ?
F8 Sb2 F12 89.62(11) . . ?
F9 Sb2 F10 90.81(12) . . ?
F9 Sb2 F11 89.46(12) . . ?
F11 Sb2 F10 89.39(11) . . ?
F12 Sb2 F7 90.24(12) . . ?
F12 Sb2 F9 90.10(12) . . ?
F12 Sb2 F10 91.02(11) . . ?
F12 Sb2 F11 179.40(12) . . ?
N1 Fe N2 80.97(13) . . ?
N1 Fe N4 91.76(13) . . ?
N1 Fe N5 172.16(13) . . ?
N1 Fe N7 90.59(13) . . ?
N4 Fe N2 90.23(13) . . ?
N4 Fe N7 174.60(13) . . ?
N5 Fe N2 96.60(12) . . ?
N5 Fe N4 80.77(13) . . ?
N5 Fe N7 97.06(13) . . ?
N6 Fe N1 89.61(13) . . ?
N6 Fe N2 169.76(13) . . ?
N6 Fe N4 94.08(13) . . ?
N6 Fe N5 93.25(13) . . ?
N6 Fe N7 81.07(13) . . ?
N7 Fe N2 94.94(13) . . ?
C1 S1 C2 89.62(19) . . ?
C7 S2 C8 89.44(19) . . ?
C13 S3 C14 89.63(19) . . ?
C1 N1 Fe 113.4(2) . . ?
C1 N1 C3 111.1(3) . . ?
C3 N1 Fe 135.3(3) . . ?
C4 N2 Fe 115.1(2) . . ?
C4 N2 C5 118.3(3) . . ?
C5 N2 Fe 126.6(2) . . ?
C6 N3 C12 120.1(3) . . ?
C18 N3 C6 119.8(3) . . ?
C18 N3 C12 119.6(3) . . ?
C7 N4 Fe 112.8(2) . . ?
C7 N4 C9 111.2(3) . . ?
C9 N4 Fe 136.0(3) . . ?
C10 N5 Fe 116.1(3) . . ?
C10 N5 C11 117.2(3) . . ?
C11 N5 Fe 126.7(2) . . ?
C13 N6 Fe 113.2(2) . . ?
C13 N6 C15 111.2(3) . . ?
C15 N6 Fe 134.6(3) . . ?
C16 N7 Fe 115.2(2) . . ?
C16 N7 C17 117.5(3) . . ?
C17 N7 Fe 127.2(2) . . ?
N1 C1 S1 114.1(3) . . ?
N1 C1 C4 115.7(3) . . ?
C4 C1 S1 130.0(3) . . ?
S1 C2 H2 124.5 . . ?
C3 C2 S1 111.1(3) . . ?
C3 C2 H2 124.5 . . ?
N1 C3 H3 123.0 . . ?
C2 C3 N1 114.1(3) . . ?
C2 C3 H3 123.0 . . ?
N2 C4 C1 114.9(3) . . ?
N2 C4 H4 122.6 . . ?
C1 C4 H4 122.6 . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
N2 C5 C6 112.5(3) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
N3 C6 C5 114.5(3) . . ?
N3 C6 H6A 108.6 . . ?
N3 C6 H6B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
N4 C7 S2 114.2(3) . . ?
N4 C7 C10 116.2(3) . . ?
C10 C7 S2 129.6(3) . . ?
S2 C8 H8 124.5 . . ?
C9 C8 S2 110.9(3) . . ?
C9 C8 H8 124.5 . . ?
N4 C9 H9 122.9 . . ?
C8 C9 N4 114.2(4) . . ?
C8 C9 H9 122.9 . . ?
N5 C10 C7 114.1(3) . . ?
N5 C10 H10 123.0 . . ?
C7 C10 H10 123.0 . . ?
N5 C11 H11A 109.6 . . ?
N5 C11 H11B 109.6 . . ?
N5 C11 C12 110.3(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N3 C12 C11 112.9(3) . . ?
N3 C12 H12A 109.0 . . ?
N3 C12 H12B 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N6 C13 S3 114.3(3) . . ?
N6 C13 C16 116.0(3) . . ?
C16 C13 S3 129.4(3) . . ?
S3 C14 H14 124.2 . . ?
C15 C14 S3 111.6(3) . . ?
C15 C14 H14 124.2 . . ?
N6 C15 H15 123.4 . . ?
C14 C15 N6 113.3(3) . . ?
C14 C15 H15 123.4 . . ?
N7 C16 C13 114.2(3) . . ?
N7 C16 H16 122.9 . . ?
C13 C16 H16 122.9 . . ?
N7 C17 H17A 109.2 . . ?
N7 C17 H17B 109.2 . . ?
N7 C17 C18 112.1(3) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
N3 C18 C17 113.9(3) . . ?
N3 C18 H18A 108.8 . . ?
N3 C18 H18B 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?

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
Fe N1 C1 S1 -177.00(18) . . . . ?
Fe N1 C1 C4 -1.1(4) . . . . ?
Fe N1 C3 C2 175.0(3) . . . . ?
Fe N2 C4 C1 0.0(4) . . . . ?
Fe N2 C5 C6 78.6(4) . . . . ?
Fe N4 C7 S2 179.08(17) . . . . ?
Fe N4 C7 C10 -3.1(4) . . . . ?
Fe N4 C9 C8 -179.7(3) . . . . ?
Fe N5 C10 C7 0.3(4) . . . . ?
Fe N5 C11 C12 83.5(3) . . . . ?
Fe N6 C13 S3 -169.91(17) . . . . ?
Fe N6 C13 C16 5.0(4) . . . . ?
Fe N6 C15 C14 166.2(3) . . . . ?
Fe N7 C16 C13 -2.6(4) . . . . ?
Fe N7 C17 C18 78.3(4) . . . . ?
S1 C1 C4 N2 175.9(3) . . . . ?
S1 C2 C3 N1 0.8(4) . . . . ?
S2 C7 C10 N5 179.3(3) . . . . ?
S2 C8 C9 N4 0.1(5) . . . . ?
S3 C13 C16 N7 172.3(3) . . . . ?
S3 C14 C15 N6 1.7(4) . . . . ?
N1 C1 C4 N2 0.7(5) . . . . ?
N2 C5 C6 N3 -54.0(4) . . . . ?
N4 C7 C10 N5 1.9(5) . . . . ?
N5 C11 C12 N3 -57.5(4) . . . . ?
N6 C13 C16 N7 -1.6(5) . . . . ?
N7 C17 C18 N3 -57.1(4) . . . . ?
C1 S1 C2 C3 -1.0(3) . . . . ?
C1 N1 C3 C2 0.0(5) . . . . ?
C2 S1 C1 N1 1.1(3) . . . . ?
C2 S1 C1 C4 -174.2(4) . . . . ?
C3 N1 C1 S1 -0.8(4) . . . . ?
C3 N1 C1 C4 175.1(3) . . . . ?
C4 N2 C5 C6 -104.3(4) . . . . ?
C5 N2 C4 C1 -177.4(3) . . . . ?
C6 N3 C12 C11 116.4(4) . . . . ?
C6 N3 C18 C17 -70.8(4) . . . . ?
C7 S2 C8 C9 -0.6(3) . . . . ?
C7 N4 C9 C8 0.8(5) . . . . ?
C8 S2 C7 N4 1.1(3) . . . . ?
C8 S2 C7 C10 -176.4(4) . . . . ?
C9 N4 C7 S2 -1.3(4) . . . . ?
C9 N4 C7 C10 176.6(3) . . . . ?
C10 N5 C11 C12 -97.9(4) . . . . ?
C11 N5 C10 C7 -178.4(3) . . . . ?
C12 N3 C6 C5 -74.2(4) . . . . ?
C12 N3 C18 C17 117.1(4) . . . . ?
C13 S3 C14 C15 -1.1(3) . . . . ?
C13 N6 C15 C14 -1.5(5) . . . . ?
C14 S3 C13 N6 0.3(3) . . . . ?
C14 S3 C13 C16 -173.7(4) . . . . ?
C15 N6 C13 S3 0.6(4) . . . . ?
C15 N6 C13 C16 175.5(3) . . . . ?
C16 N7 C17 C18 -106.5(4) . . . . ?
C17 N7 C16 C13 -178.4(3) . . . . ?
C18 N3 C6 C5 113.8(4) . . . . ?
C18 N3 C12 C11 -71.6(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id 1[SbF6]2
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.675(13)
2 0.325(13)

#END---------------------------------------------------------------------------

