# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_vz477
_database_code_depnum_ccdc_archive 'CCDC 1029380'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_audit_creation_date             2014-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'B2 C18 Cl6 F10 Fe N6 O6'
_chemical_formula_sum            'C18 B2 Cl6 F10 Fe N6 O6'
_chemical_formula_weight         876.41
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   25.812(3)
_cell_length_b                   8.0367(7)
_cell_length_c                   16.0496(15)
_cell_angle_alpha                90
_cell_angle_beta                 127.284(2)
_cell_angle_gamma                90
_cell_volume                     2649.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3538
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADA BS (Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_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            14156
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      100
_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       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2884
_reflns_number_total             3199
_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         0.475
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.059
_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)+(0.0400P)²+3.4008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
N3A \\sim N3B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N2B \\sim N2A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N1A \\sim N1B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
2. Others
 Fixed Sof: N1A(0.5) N2B(0.5) N3A(0.5) O1A(0.5) O2A(0.5) O3A(0.5) O1B(0.5)
 O2B(0.5) O3B(0.5) N3B(0.5) N2A(0.5) N1B(0.5)
;
_atom_sites_solution_hydrogens   .
_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 0.0000 0.57835(3) 0.2500 0.01371(9) Uani 1 2 d S T P . .
Cl1 Cl 0.18550(2) 0.83397(6) 0.37894(3) 0.02678(11) Uani 1 1 d . . . . .
Cl2 Cl 0.05064(2) 0.07038(5) 0.37907(3) 0.02267(10) Uani 1 1 d . . . . .
Cl3 Cl -0.08743(2) 0.84029(6) 0.37804(3) 0.02674(11) Uani 1 1 d . . . . .
B1 B 0.08818(9) 0.5797(2) 0.48690(14) 0.0158(3) Uani 1 1 d . . . . .
F1 F 0.21379(5) 0.42060(14) 0.61795(9) 0.0305(3) Uani 1 1 d . . . . .
F2 F 0.29555(6) 0.42417(15) 0.82748(9) 0.0380(3) Uani 1 1 d . . . . .
F3 F 0.26339(6) 0.58847(14) 0.93816(8) 0.0350(3) Uani 1 1 d . . . . .
F4 F 0.14742(6) 0.74913(16) 0.83587(9) 0.0347(3) Uani 1 1 d . . . . .
F5 F 0.06528(5) 0.74786(15) 0.62897(9) 0.0318(3) Uani 1 1 d . . . . .
C1 C 0.11085(8) 0.7463(2) 0.30666(13) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.02151(8) 0.24608(18) 0.30597(12) 0.0198(3) Uani 1 1 d . . . . .
C3 C -0.06902(9) 0.7459(2) 0.30505(13) 0.0226(3) Uani 1 1 d . . . . .
C4 C 0.13480(8) 0.58123(18) 0.61217(12) 0.0171(3) Uani 1 1 d . . . . .
C5 C 0.19507(8) 0.5028(2) 0.66889(13) 0.0213(3) Uani 1 1 d . . . . .
C6 C 0.23820(9) 0.5029(2) 0.77709(13) 0.0250(3) Uani 1 1 d . . . . .
C7 C 0.22202(9) 0.5856(2) 0.83395(13) 0.0245(4) Uani 1 1 d . . . . .
C8 C 0.16309(9) 0.6656(2) 0.78161(13) 0.0225(3) Uani 1 1 d . . . . .
C9 C 0.12097(8) 0.6629(2) 0.67313(13) 0.0194(3) Uani 1 1 d . . . . .
N1A N 0.07871(13) 0.6992(4) 0.3444(2) 0.0137(5) Uiso 0.5 1 d . U . A 1
N2B N 0.02441(16) 0.3968(3) 0.3429(2) 0.0160(5) Uiso 0.5 1 d . U . A 2
N3A N -0.02171(13) 0.6366(4) 0.3413(2) 0.0139(5) Uiso 0.5 1 d . U . A 1
O1A O 0.11201(12) 0.7057(3) 0.45029(17) 0.0153(4) Uani 0.5 1 d . . . A 1
O2A O 0.08947(14) 0.4075(3) 0.44955(18) 0.0148(5) Uani 0.5 1 d . . . A 1
O3A O 0.01964(11) 0.6179(3) 0.44731(16) 0.0153(4) Uani 0.5 1 d . . . A 1
O1B O 0.12840(13) 0.6262(4) 0.44964(18) 0.0219(5) Uani 0.5 1 d . . . A 2
O2B O 0.06074(15) 0.4131(3) 0.44949(19) 0.0195(5) Uani 0.5 1 d . . . A 2
O3B O 0.03709(12) 0.7103(3) 0.44834(17) 0.0215(5) Uani 0.5 1 d . . . A 2
N3B N -0.00903(14) 0.7027(4) 0.3427(2) 0.0190(5) Uiso 0.5 1 d . U . A 2
N2A N 0.04605(14) 0.3929(3) 0.34381(19) 0.0119(5) Uiso 0.5 1 d . U . A 1
N1B N 0.09088(15) 0.6436(4) 0.3435(2) 0.0196(6) Uiso 0.5 1 d . U . 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
Fe1 N1A 1.907(3) 2 ?
Fe1 N1A 1.907(3) . ?
Fe1 N2B 1.900(3) 2 ?
Fe1 N2B 1.900(3) . ?
Fe1 N3A 1.917(3) . ?
Fe1 N3A 1.917(3) 2 ?
Fe1 N3B 1.921(3) . ?
Fe1 N3B 1.921(3) 2 ?
Fe1 N2A 1.932(3) 2 ?
Fe1 N2A 1.932(3) . ?
Fe1 N1B 1.940(3) 2 ?
Fe1 N1B 1.940(3) . ?
Cl1 C1 1.6873(17) . ?
Cl2 C2 1.6932(15) . ?
Cl3 C3 1.6877(17) . ?
B1 C4 1.600(2) . ?
B1 O1A 1.479(3) . ?
B1 O2A 1.516(3) . ?
B1 O3A 1.505(3) . ?
B1 O1B 1.526(3) . ?
B1 O2B 1.463(3) . ?
B1 O3B 1.495(3) . ?
F1 C5 1.3480(19) . ?
F2 C6 1.340(2) . ?
F3 C7 1.3321(19) . ?
F4 C8 1.3413(19) . ?
F5 C9 1.3419(19) . ?
C1 C3 1.426(2) 2 ?
C1 N1A 1.344(3) . ?
C1 N1B 1.291(3) . ?
C2 C2 1.430(3) 2 ?
C2 N2B 1.330(3) . ?
C2 N2A 1.303(3) . ?
C3 C1 1.427(2) 2 ?
C3 N3A 1.319(3) . ?
C3 N3B 1.323(3) . ?
C4 C5 1.389(2) . ?
C4 C9 1.392(2) . ?
C5 C6 1.383(2) . ?
C6 C7 1.382(3) . ?
C7 C8 1.373(3) . ?
C8 C9 1.386(2) . ?
N1A O1A 1.364(3) . ?
N2B O2B 1.371(4) . ?
N3A O3A 1.363(3) . ?
O2A N2A 1.359(3) . ?
O1B N1B 1.363(4) . ?
O3B N3B 1.360(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Fe1 N1A 118.79(19) . 2 ?
N1A Fe1 N3A 86.14(12) 2 2 ?
N1A Fe1 N3A 79.54(11) . 2 ?
N1A Fe1 N3A 79.54(11) 2 . ?
N1A Fe1 N3A 86.14(12) . . ?
N1A Fe1 N2A 150.26(13) . 2 ?
N1A Fe1 N2A 85.25(12) 2 2 ?
N1A Fe1 N2A 85.25(12) . . ?
N1A Fe1 N2A 150.25(13) 2 . ?
N2B Fe1 N2B 79.65(17) 2 . ?
N2B Fe1 N3B 85.98(13) . . ?
N2B Fe1 N3B 150.37(14) . 2 ?
N2B Fe1 N3B 85.97(13) 2 2 ?
N2B Fe1 N3B 150.37(14) 2 . ?
N2B Fe1 N1B 119.04(14) . 2 ?
N2B Fe1 N1B 119.04(14) 2 . ?
N2B Fe1 N1B 85.95(13) . . ?
N2B Fe1 N1B 85.96(13) 2 2 ?
N3A Fe1 N3A 151.70(18) . 2 ?
N3A Fe1 N2A 85.39(12) 2 2 ?
N3A Fe1 N2A 117.22(13) 2 . ?
N3A Fe1 N2A 85.39(12) . . ?
N3A Fe1 N2A 117.22(13) . 2 ?
N3B Fe1 N3B 117.31(19) . 2 ?
N3B Fe1 N1B 78.57(12) . 2 ?
N3B Fe1 N1B 85.25(13) 2 2 ?
N3B Fe1 N1B 78.56(12) 2 . ?
N3B Fe1 N1B 85.25(14) . . ?
N2A Fe1 N2A 79.05(15) 2 . ?
N1B Fe1 N1B 148.7(2) 2 . ?
O1A B1 C4 108.46(15) . . ?
O1A B1 O2A 110.72(19) . . ?
O1A B1 O3A 110.96(18) . . ?
O2A B1 C4 108.91(14) . . ?
O3A B1 C4 109.02(15) . . ?
O3A B1 O2A 108.73(18) . . ?
O1B B1 C4 108.55(15) . . ?
O2B B1 C4 109.37(15) . . ?
O2B B1 O1B 109.8(2) . . ?
O2B B1 O3B 112.7(2) . . ?
O3B B1 C4 108.55(14) . . ?
O3B B1 O1B 107.72(19) . . ?
C3 C1 Cl1 123.00(13) 2 . ?
N1A C1 Cl1 124.56(16) . . ?
N1A C1 C3 111.21(17) . 2 ?
N1B C1 Cl1 123.96(17) . . ?
N1B C1 C3 111.50(18) . 2 ?
C2 C2 Cl2 123.48(5) 2 . ?
N2B C2 Cl2 124.70(16) . . ?
N2B C2 C2 110.54(14) . 2 ?
N2A C2 Cl2 123.11(16) . . ?
N2A C2 C2 111.96(13) . 2 ?
C1 C3 Cl3 123.68(13) 2 . ?
N3A C3 Cl3 124.62(16) . . ?
N3A C3 C1 110.42(17) . 2 ?
N3B C3 Cl3 122.99(17) . . ?
N3B C3 C1 111.13(18) . 2 ?
C5 C4 B1 120.75(14) . . ?
C5 C4 C9 114.54(15) . . ?
C9 C4 B1 124.68(14) . . ?
F1 C5 C4 119.70(14) . . ?
F1 C5 C6 116.75(15) . . ?
C6 C5 C4 123.56(15) . . ?
F2 C6 C5 120.83(16) . . ?
F2 C6 C7 119.59(15) . . ?
C7 C6 C5 119.59(16) . . ?
F3 C7 C6 120.27(17) . . ?
F3 C7 C8 120.57(16) . . ?
C8 C7 C6 119.15(15) . . ?
F4 C8 C7 119.68(16) . . ?
F4 C8 C9 120.54(16) . . ?
C7 C8 C9 119.77(15) . . ?
F5 C9 C4 121.15(14) . . ?
F5 C9 C8 115.44(14) . . ?
C8 C9 C4 123.40(15) . . ?
C1 N1A Fe1 115.91(18) . . ?
C1 N1A O1A 117.1(2) . . ?
O1A N1A Fe1 124.98(19) . . ?
C2 N2B Fe1 116.59(18) . . ?
C2 N2B O2B 117.0(2) . . ?
O2B N2B Fe1 123.8(2) . . ?
C3 N3A Fe1 116.56(18) . . ?
C3 N3A O3A 116.1(2) . . ?
O3A N3A Fe1 123.84(19) . . ?
N1A O1A B1 111.6(2) . . ?
N2A O2A B1 111.9(2) . . ?
N3A O3A B1 112.38(19) . . ?
N1B O1B B1 112.2(2) . . ?
N2B O2B B1 113.2(2) . . ?
N3B O3B B1 111.8(2) . . ?
C3 N3B Fe1 116.12(19) . . ?
C3 N3B O3B 117.2(2) . . ?
O3B N3B Fe1 124.3(2) . . ?
C2 N2A Fe1 116.09(18) . . ?
C2 N2A O2A 117.4(2) . . ?
O2A N2A Fe1 124.04(19) . . ?
C1 N1B Fe1 116.7(2) . . ?
C1 N1B O1B 117.3(3) . . ?
O1B N1B Fe1 123.4(2) . . ?

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
O2B_b B1 C4 C5 72.5(2) . . . . ?
Fe1 N1A O1A B1 12.3(4) . . . . ?
Fe1 N2B O2B B1 -9.6(4) . . . . ?
Fe1 N3A O3A B1 11.6(3) . . . . ?
Cl1 C1 N1A Fe1 -172.48(11) . . . . ?
Cl1 C1 N1A O1A -7.8(4) . . . . ?
Cl1 C1 N1B Fe1 173.11(12) . . . . ?
Cl1 C1 N1B O1B 10.8(4) . . . . ?
Cl2 C2 N2B Fe1 171.06(12) . . . . ?
Cl2 C2 N2B O2B 8.6(4) . . . . ?
Cl2 C2 N2A Fe1 -174.17(11) . . . . ?
Cl2 C2 N2A O2A -11.2(4) . . . . ?
Cl3 C3 N3A Fe1 -168.76(12) . . . . ?
Cl3 C3 N3A O3A -9.1(4) . . . . ?
Cl3 C3 N3B Fe1 174.41(12) . . . . ?
Cl3 C3 N3B O3B 11.2(4) . . . . ?
B1 C4 C5 F1 -1.8(2) . . . . ?
B1 C4 C5 C6 178.47(16) . . . . ?
B1 C4 C9 F5 0.5(2) . . . . ?
B1 C4 C9 C8 -178.27(15) . . . . ?
B1 O2A N2A Fe1 10.8(4) . . . . ?
B1 O2A N2A C2 -150.7(2) . . . . ?
B1 O1B N1B Fe1 -10.1(4) . . . . ?
B1 O1B N1B C1 150.9(3) . . . . ?
B1 O3B N3B Fe1 -13.9(4) . . . . ?
B1 O3B N3B C3 147.8(2) . . . . ?
F1 C5 C6 F2 -0.1(3) . . . . ?
F1 C5 C6 C7 179.72(15) . . . . ?
F2 C6 C7 F3 0.6(3) . . . . ?
F2 C6 C7 C8 -179.86(16) . . . . ?
F3 C7 C8 F4 0.8(2) . . . . ?
F3 C7 C8 C9 179.30(15) . . . . ?
F4 C8 C9 F5 0.0(2) . . . . ?
F4 C8 C9 C4 178.79(15) . . . . ?
C1 C3 N3A Fe1 23.8(3) 2 . . . ?
C1 C3 N3A O3A -176.5(2) 2 . . . ?
C1 C3 N3B Fe1 -21.9(3) 2 . . . ?
C1 C3 N3B O3B 174.8(2) 2 . . . ?
C1 N1A O1A B1 -150.8(2) . . . . ?
C2 C2 N2B Fe1 -21.5(3) 2 . . . ?
C2 C2 N2B O2B 176.0(3) 2 . . . ?
C2 C2 N2A Fe1 19.2(3) 2 . . . ?
C2 C2 N2A O2A -177.8(3) 2 . . . ?
C2 N2B O2B B1 151.5(3) . . . . ?
C3 C1 N1A Fe1 19.9(3) 2 . . . ?
C3 C1 N1A O1A -175.4(2) 2 . . . ?
C3 C1 N1B Fe1 -20.7(3) 2 . . . ?
C3 C1 N1B O1B 177.0(3) 2 . . . ?
C3 N3A O3A B1 -146.4(2) . . . . ?
C4 B1 O1A N1A 173.5(2) . . . . ?
C4 B1 O2A N2A 174.1(2) . . . . ?
C4 B1 O3A N3A 173.3(2) . . . . ?
C4 B1 O1B N1B -174.0(2) . . . . ?
C4 B1 O2B N2B -174.8(2) . . . . ?
C4 B1 O3B N3B -172.5(2) . . . . ?
C4 C5 C6 F2 179.62(16) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C5 C4 C9 F5 178.18(15) . . . . ?
C5 C4 C9 C8 -0.5(2) . . . . ?
C5 C6 C7 F3 -179.21(16) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C7 C8 F4 -178.66(15) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 F5 -178.44(15) . . . . ?
C7 C8 C9 C4 0.4(3) . . . . ?
C9 C4 C5 F1 -179.63(14) . . . . ?
C9 C4 C5 C6 0.6(2) . . . . ?
N1A C1 N1B Fe1 73.4(5) . . . . ?
N1A C1 N1B O1B -88.9(5) . . . . ?
N2B C2 N2A Fe1 -72.2(4) . . . . ?
N2B C2 N2A O2A 90.7(5) . . . . ?
N3A C3 N3B Fe1 71.8(4) . . . . ?
N3A C3 N3B O3B -91.4(5) . . . . ?
O1A B1 C4 C5 -78.6(2) . . . . ?
O1A B1 C4 C9 99.0(2) . . . . ?
O1A B1 O2A N2A -66.7(3) . . . . ?
O1A B1 O3A N3A 53.9(3) . . . . ?
O1A B1 O1B N1B -79.1(3) . . . . ?
O1A B1 O2B N2B -33.4(4) . . . . ?
O1A B1 O3B N3B 81.2(3) . . . . ?
O2A B1 C4 C5 42.0(2) . . . . ?
O2A B1 C4 C9 -140.45(19) . . . . ?
O2A B1 O1A N1A 54.1(3) . . . . ?
O2A B1 O3A N3A -68.1(3) . . . . ?
O2A B1 O1B N1B 78.2(3) . . . . ?
O2A B1 O2B N2B -80.6(4) . . . . ?
O2A B1 O3B N3B -28.3(4) . . . . ?
O3A B1 C4 C5 160.46(17) . . . . ?
O3A B1 C4 C9 -22.0(2) . . . . ?
O3A B1 O1A N1A -66.8(3) . . . . ?
O3A B1 O2A N2A 55.4(3) . . . . ?
O3A B1 O1B N1B -31.5(4) . . . . ?
O3A B1 O2B N2B 77.8(3) . . . . ?
O3A B1 O3B N3B -75.9(3) . . . . ?
O1B B1 C4 C5 -47.3(2) . . . . ?
O1B B1 C4 C9 130.3(2) . . . . ?
O1B B1 O1A N1A 78.2(3) . . . . ?
O1B B1 O2A N2A -78.5(3) . . . . ?
O1B B1 O3A N3A 30.9(4) . . . . ?
O1B B1 O2B N2B -55.8(3) . . . . ?
O1B B1 O3B N3B 70.1(3) . . . . ?
O2B B1 C4 C9 -109.9(2) . . . . ?
O2B B1 O1A N1A 31.9(4) . . . . ?
O2B B1 O2A N2A 78.1(3) . . . . ?
O2B B1 O3A N3A -78.9(2) . . . . ?
O2B B1 O1B N1B 66.4(3) . . . . ?
O2B B1 O3B N3B -51.2(3) . . . . ?
O3B B1 C4 C5 -164.16(18) . . . . ?
O3B B1 C4 C9 13.4(2) . . . . ?
O3B B1 O1A N1A -80.1(2) . . . . ?
O3B B1 O2A N2A 30.0(4) . . . . ?
O3B B1 O3A N3A 78.2(3) . . . . ?
O3B B1 O1B N1B -56.7(3) . . . . ?
O3B B1 O2B N2B 64.3(3) . . . . ?
N3B C3 N3A Fe1 -72.9(4) . . . . ?
N3B C3 N3A O3A 86.8(4) . . . . ?
N2A C2 N2B Fe1 76.5(4) . . . . ?
N2A C2 N2B O2B -86.0(5) . . . . ?
N1B C1 N1A Fe1 -75.5(5) . . . . ?
N1B C1 N1A O1A 89.1(5) . . . . ?

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

data_tg1
_database_code_depnum_ccdc_archive 'CCDC 1029382'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_audit_creation_date             2014-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'B2 C54 Cl6 F34 Fe N6 O6 S6, 0.25(C14 H32)'
_chemical_formula_sum            'C57.50 H8 B2 Cl6 F34 Fe N6 O6 S6'
_chemical_formula_weight         2007.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   29.188(19)
_cell_length_b                   8.114(5)
_cell_length_c                   30.93(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.479(12)
_cell_angle_gamma                90
_cell_volume                     7179(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3932
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_unetI/netI     0.1604
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            26864
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.424
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4703
_reflns_number_total             9481
_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         0.878
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1593
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1499
_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
 C28-C29 = C29-C30 = C30-C31 = C31-C32 = C32-C33 = C33-C34
 1.5 with sigma of 0.01
 C28-C30 = C29-C31 = C30-C32 = C31-C33 = C32-C34
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(C28) = Uiso(C29) = Uiso(C30) = Uiso(C31) = Uiso(C32) = Uiso(C33) =
Uiso(C34)
4. Others
 Fixed Sof: C28(0.25) H28B(0.25) H28C(0.25) H28A(0.25) C29(0.25) H29B(0.25)
 H29A(0.25) C30(0.25) H30B(0.25) H30A(0.25) C31(0.25) H31A(0.25) H31B(0.25)
 C32(0.25) H32B(0.25) H32A(0.25) C33(0.25) H33B(0.25) H33A(0.25) C34(0.25)
 H34B(0.25) H34A(0.25) H34C(0.25)
5.a Riding coordinates:
 C28(H28B,H28C,H28A), C29(H29B,H29A), C30(H30B,H30A), C31(H31A,H31B), C32(H32B,
 H32A), C33(H33B,H33A), C34(H34B,H34A,H34C)
;
_atom_sites_solution_hydrogens   difmap
_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 0.0000 0.89836(11) 0.2500 0.0143(2) Uani 1 2 d S T P . .
S1 S 0.02205(5) 1.15259(15) 0.12515(4) 0.0239(3) Uani 1 1 d . . . . .
S2 S 0.11745(5) 1.15476(16) 0.20452(4) 0.0266(3) Uani 1 1 d . . . . .
S3 S -0.04993(5) 0.38037(14) 0.21893(4) 0.0226(3) Uani 1 1 d . . . . .
Cl1 Cl -0.07225(5) 0.70460(18) -0.03463(4) 0.0359(4) Uani 1 1 d . . . . .
Cl2 Cl 0.18006(7) 0.6878(2) 0.06284(6) 0.0629(6) Uani 1 1 d . . . . .
Cl3 Cl -0.19957(5) 0.47904(19) 0.04293(4) 0.0416(4) Uani 1 1 d . . . . .
F1 F 0.03586(10) 0.7824(3) 0.11422(9) 0.0287(7) Uani 1 1 d . . . . .
F2 F -0.00347(11) 0.5970(4) 0.04446(10) 0.0338(8) Uani 1 1 d . . . . .
F3 F -0.08653(11) 1.0589(4) -0.02232(10) 0.0375(9) Uani 1 1 d . . . . .
F4 F -0.04740(11) 1.2440(4) 0.04713(9) 0.0332(8) Uani 1 1 d . . . . .
F5 F 0.15064(11) 1.2458(4) 0.12233(9) 0.0330(8) Uani 1 1 d . . . . .
F6 F 0.17978(12) 1.0493(4) 0.06253(10) 0.0447(9) Uani 1 1 d . . . . .
F7 F 0.14321(14) 0.5860(4) 0.14212(14) 0.0618(12) Uani 1 1 d . . . . .
F8 F 0.11571(13) 0.7819(4) 0.20285(11) 0.0435(9) Uani 1 1 d . . . . .
F9 F -0.15181(10) 0.3215(4) 0.20438(9) 0.0318(7) Uani 1 1 d . . . . .
F10 F -0.21449(11) 0.3444(4) 0.12903(10) 0.0418(9) Uani 1 1 d . . . . .
F11 F -0.10001(12) 0.5672(4) 0.05609(10) 0.0391(9) Uani 1 1 d . . . . .
F12 F -0.03562(11) 0.5326(4) 0.13158(10) 0.0319(8) Uani 1 1 d . . . . .
F13 F -0.11077(11) 1.0852(4) 0.09508(10) 0.0402(9) Uani 1 1 d . . . . .
F14 F -0.18915(12) 1.0611(5) 0.03454(10) 0.0525(10) Uani 1 1 d . . . . .
F15 F -0.26038(12) 0.8669(4) 0.05015(11) 0.0516(10) Uani 1 1 d . . . . .
F16 F -0.25087(12) 0.7007(4) 0.12897(12) 0.0534(11) Uani 1 1 d . . . . .
F17 F -0.17309(11) 0.7224(4) 0.18974(11) 0.0416(9) Uani 1 1 d . . . . .
O1 O -0.04883(11) 0.9347(4) 0.15775(10) 0.0182(8) Uani 1 1 d . . . . .
O2 O 0.09186(11) 1.0304(4) 0.28537(10) 0.0177(8) Uani 1 1 d . . . . .
O3 O -0.08280(11) 0.7356(4) 0.20285(10) 0.0173(7) Uani 1 1 d . . . . .
N1 N -0.00735(14) 0.9535(5) 0.18775(12) 0.0170(9) Uani 1 1 d . . . . .
N2 N 0.05514(14) 1.0197(5) 0.24916(12) 0.0169(9) Uani 1 1 d . . . . .
N3 N -0.04000(14) 0.7180(5) 0.23030(12) 0.0181(9) Uani 1 1 d . . . . .
B1 B -0.0887(2) 0.9014(7) 0.18075(17) 0.0178(12) Uani 1 1 d . . . . .
C1 C 0.02448(18) 1.0427(6) 0.17502(15) 0.0191(11) Uani 1 1 d . . . . .
C2 C 0.06462(17) 1.0686(5) 0.21104(15) 0.0155(10) Uani 1 1 d . . . . .
C3 C -0.02352(16) 0.5701(5) 0.23650(14) 0.0143(10) Uani 1 1 d . . . . .
C4 C -0.00548(17) 1.0157(6) 0.08308(15) 0.0196(11) Uani 1 1 d . . . . .
C5 C 0.00491(19) 0.8525(6) 0.08071(16) 0.0248(12) Uani 1 1 d . . . . .
C6 C -0.01522(19) 0.7551(6) 0.04523(16) 0.0258(12) Uani 1 1 d . . . . .
C7 C -0.04656(18) 0.8233(6) 0.00989(16) 0.0241(12) Uani 1 1 d . . . . .
C8 C -0.05691(18) 0.9883(7) 0.01145(16) 0.0256(12) Uani 1 1 d . . . . .
C9 C -0.03648(19) 1.0832(6) 0.04722(16) 0.0249(12) Uani 1 1 d . . . . .
C10 C 0.13225(18) 1.0194(6) 0.16404(16) 0.0241(12) Uani 1 1 d . . . . .
C11 C 0.14925(19) 1.0833(7) 0.12783(17) 0.0289(13) Uani 1 1 d . . . . .
C12 C 0.1644(2) 0.9825(8) 0.09719(18) 0.0364(15) Uani 1 1 d . . . . .
C13 C 0.1631(2) 0.8142(8) 0.10115(19) 0.0393(16) Uani 1 1 d . . . . .
C14 C 0.1456(2) 0.7501(7) 0.1371(2) 0.0416(16) Uani 1 1 d . . . . .
C15 C 0.1315(2) 0.8494(7) 0.16835(18) 0.0335(14) Uani 1 1 d . . . . .
C16 C -0.09154(18) 0.4220(5) 0.16979(15) 0.0206(12) Uani 1 1 d . . . . .
C17 C -0.13768(18) 0.3755(6) 0.16784(15) 0.0211(11) Uani 1 1 d . . . . .
C18 C -0.17039(19) 0.3908(6) 0.12871(17) 0.0275(13) Uani 1 1 d . . . . .
C19 C -0.1580(2) 0.4546(6) 0.09097(16) 0.0273(13) Uani 1 1 d . . . . .
C20 C -0.1122(2) 0.5028(6) 0.09242(16) 0.0261(13) Uani 1 1 d . . . . .
C21 C -0.07940(18) 0.4837(6) 0.13134(16) 0.0229(12) Uani 1 1 d . . . . .
C22 C -0.13716(17) 0.8987(6) 0.14479(15) 0.0192(11) Uani 1 1 d . . . . .
C23 C -0.14382(19) 0.9834(6) 0.10472(17) 0.0261(12) Uani 1 1 d . . . . .
C24 C -0.1853(2) 0.9755(7) 0.07290(17) 0.0325(14) Uani 1 1 d . . . . .
C25 C -0.2208(2) 0.8799(7) 0.08099(18) 0.0346(15) Uani 1 1 d . . . . .
C26 C -0.2159(2) 0.7978(7) 0.12072(19) 0.0332(14) Uani 1 1 d . . . . .
C27 C -0.17476(19) 0.8096(7) 0.15179(17) 0.0284(13) Uani 1 1 d . . . . .
C28 C -0.2428(11) 0.9622(19) 0.2572(9) 0.061(3) Uiso 0.25 1 d D . . . .
H28B H -0.2574 1.0466 0.2373 0.092 Uiso 0.25 1 d R . . . .
H28C H -0.2496 0.9807 0.2859 0.092 Uiso 0.25 1 d R . . . .
H28A H -0.2096 0.9653 0.2590 0.092 Uiso 0.25 1 d R . . . .
C29 C -0.2593(10) 0.794(2) 0.2412(8) 0.061(3) Uiso 0.25 1 d D . . . .
H29B H -0.2530 0.7773 0.2122 0.073 Uiso 0.25 1 d R . . . .
H29A H -0.2926 0.7926 0.2389 0.073 Uiso 0.25 1 d R . . . .
C30 C -0.2381(8) 0.6615(19) 0.2710(8) 0.061(3) Uiso 0.25 1 d D . . . .
H30B H -0.2346 0.6963 0.3012 0.073 Uiso 0.25 1 d R . . . .
H30A H -0.2074 0.6395 0.2656 0.073 Uiso 0.25 1 d R . . . .
C31 C -0.2637(8) 0.5064(19) 0.2701(8) 0.061(3) Uiso 0.25 1 d D . . . .
H31A H -0.2851 0.5101 0.2421 0.073 Uiso 0.25 1 d R . . . .
H31B H -0.2819 0.4991 0.2927 0.073 Uiso 0.25 1 d R . . . .
C32 C -0.2355(8) 0.356(2) 0.2668(9) 0.061(3) Uiso 0.25 1 d D . . . .
H32B H -0.2317 0.3081 0.2956 0.073 Uiso 0.25 1 d R . . . .
H32A H -0.2051 0.3873 0.2621 0.073 Uiso 0.25 1 d R . . . .
C33 C -0.2582(10) 0.231(2) 0.2348(7) 0.061(3) Uiso 0.25 1 d D . . . .
H33B H -0.2438 0.2426 0.2097 0.073 Uiso 0.25 1 d R . . . .
H33A H -0.2909 0.2534 0.2253 0.073 Uiso 0.25 1 d R . . . .
C34 C -0.2509(11) 0.058(2) 0.2491(9) 0.061(3) Uiso 0.25 1 d D . . . .
H34B H -0.2647 -0.0155 0.2259 0.092 Uiso 0.25 1 d R . . . .
H34A H -0.2182 0.0339 0.2580 0.092 Uiso 0.25 1 d R . . . .
H34C H -0.2659 0.0448 0.2739 0.092 Uiso 0.25 1 d 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
Fe1 N1 1.947(4) 2 ?
Fe1 N1 1.946(4) . ?
Fe1 N2 1.892(4) . ?
Fe1 N2 1.892(4) 2 ?
Fe1 N3 1.895(4) 2 ?
Fe1 N3 1.895(4) . ?
S1 C1 1.771(5) . ?
S1 C4 1.777(5) . ?
S2 C2 1.741(5) . ?
S2 C10 1.782(5) . ?
S3 C3 1.759(5) . ?
S3 C16 1.779(5) . ?
Cl1 C7 1.725(5) . ?
Cl2 C13 1.713(6) . ?
Cl3 C19 1.732(5) . ?
F1 C5 1.357(5) . ?
F2 C6 1.329(6) . ?
F3 C8 1.345(5) . ?
F4 C9 1.343(6) . ?
F5 C11 1.331(6) . ?
F6 C12 1.355(7) . ?
F7 C14 1.344(7) . ?
F8 C15 1.359(7) . ?
F9 C17 1.351(6) . ?
F10 C18 1.343(6) . ?
F11 C20 1.350(6) . ?
F12 C21 1.337(6) . ?
F13 C23 1.348(6) . ?
F14 C24 1.360(6) . ?
F15 C25 1.348(6) . ?
F16 C26 1.353(6) . ?
F17 C27 1.364(6) . ?
O1 N1 1.380(5) . ?
O1 B1 1.504(7) . ?
O2 N2 1.390(4) . ?
O2 B1 1.497(6) 2 ?
O3 N3 1.371(4) . ?
O3 B1 1.504(6) . ?
N1 C1 1.299(6) . ?
N2 C2 1.324(6) . ?
N3 C3 1.292(5) . ?
B1 O2 1.497(6) 2 ?
B1 C22 1.616(7) . ?
C1 C2 1.462(6) . ?
C3 C3 1.458(9) 2 ?
C4 C5 1.364(7) . ?
C4 C9 1.396(6) . ?
C5 C6 1.385(7) . ?
C6 C7 1.393(7) . ?
C7 C8 1.376(7) . ?
C8 C9 1.382(7) . ?
C10 C11 1.411(7) . ?
C10 C15 1.386(7) . ?
C11 C12 1.389(8) . ?
C12 C13 1.372(8) . ?
C13 C14 1.414(9) . ?
C14 C15 1.380(8) . ?
C16 C17 1.388(7) . ?
C16 C21 1.399(7) . ?
C17 C18 1.390(6) . ?
C18 C19 1.388(8) . ?
C19 C20 1.385(8) . ?
C20 C21 1.390(7) . ?
C22 C23 1.397(7) . ?
C22 C27 1.367(7) . ?
C23 C24 1.402(7) . ?
C24 C25 1.356(8) . ?
C25 C26 1.380(8) . ?
C26 C27 1.385(7) . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9603 . ?
C28 H28A 0.9598 . ?
C28 C29 1.497(10) . ?
C28 C30 1.87(2) 4_455 ?
C28 C31 0.97(3) 4_455 ?
C28 C32 1.22(3) 4_455 ?
C28 C33 1.890(16) 4_455 ?
C28 C34 0.84(2) 1_565 ?
C29 H29B 0.9601 . ?
C29 H29A 0.9600 . ?
C29 C30 1.470(10) . ?
C29 C31 1.91(2) 4_455 ?
C29 C32 0.570(18) 4_455 ?
C29 C33 0.96(2) 4_455 ?
C29 C34 1.95(2) 4_455 ?
C30 C28 1.87(2) 4_445 ?
C30 H30B 0.9601 . ?
C30 H30A 0.9600 . ?
C30 C31 1.462(10) . ?
C30 C32 2.03(2) 4_455 ?
C30 C33 0.597(16) 4_455 ?
C30 C34 1.06(3) 4_455 ?
C31 C28 0.97(3) 4_445 ?
C31 C29 1.91(2) 4_445 ?
C31 H31A 0.9602 . ?
C31 H31B 0.9603 . ?
C31 C32 1.483(10) . ?
C31 C33 1.949(19) 4_455 ?
C31 C34 0.90(4) 4_455 ?
C32 C28 1.22(3) 4_445 ?
C32 C29 0.570(18) 4_445 ?
C32 C30 2.03(2) 4_445 ?
C32 H32B 0.9602 . ?
C32 H32A 0.9602 . ?
C32 C33 1.478(10) . ?
C32 C34 1.733(16) 4_455 ?
C33 C28 1.890(16) 4_445 ?
C33 C29 0.96(2) 4_445 ?
C33 C30 0.597(16) 4_445 ?
C33 C31 1.949(19) 4_445 ?
C33 H33B 0.9602 . ?
C33 H33A 0.9601 . ?
C33 C34 1.474(10) . ?
C34 C28 0.84(2) 1_545 ?
C34 C29 1.95(2) 4_445 ?
C34 C30 1.06(3) 4_445 ?
C34 C31 0.90(4) 4_445 ?
C34 C32 1.733(16) 4_445 ?
C34 H34B 0.9599 . ?
C34 H34A 0.9595 . ?
C34 H34C 0.9603 . ?

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 Fe1 N1 153.4(2) . 2 ?
N2 Fe1 N1 78.07(16) 2 2 ?
N2 Fe1 N1 78.07(16) . . ?
N2 Fe1 N1 88.13(17) . 2 ?
N2 Fe1 N1 88.12(16) 2 . ?
N2 Fe1 N2 117.2(2) . 2 ?
N2 Fe1 N3 150.34(17) 2 2 ?
N2 Fe1 N3 86.28(17) . 2 ?
N2 Fe1 N3 150.33(17) . . ?
N2 Fe1 N3 86.27(17) 2 . ?
N3 Fe1 N1 115.79(17) . 2 ?
N3 Fe1 N1 85.41(16) . . ?
N3 Fe1 N1 85.40(16) 2 2 ?
N3 Fe1 N1 115.79(17) 2 . ?
N3 Fe1 N3 78.9(2) . 2 ?
C1 S1 C4 104.9(2) . . ?
C2 S2 C10 100.2(2) . . ?
C3 S3 C16 106.3(2) . . ?
N1 O1 B1 111.1(3) . . ?
N2 O2 B1 112.0(3) . 2 ?
N3 O3 B1 112.5(3) . . ?
O1 N1 Fe1 123.3(3) . . ?
C1 N1 Fe1 118.9(3) . . ?
C1 N1 O1 116.3(4) . . ?
O2 N2 Fe1 122.9(3) . . ?
C2 N2 Fe1 119.8(3) . . ?
C2 N2 O2 115.8(4) . . ?
O3 N3 Fe1 123.1(3) . . ?
C3 N3 Fe1 118.8(3) . . ?
C3 N3 O3 117.0(4) . . ?
O1 B1 C22 109.3(4) . . ?
O2 B1 O1 111.5(4) 2 . ?
O2 B1 O3 109.0(4) 2 . ?
O2 B1 C22 108.9(4) 2 . ?
O3 B1 O1 110.3(4) . . ?
O3 B1 C22 107.8(4) . . ?
N1 C1 S1 129.6(4) . . ?
N1 C1 C2 111.2(4) . . ?
C2 C1 S1 118.6(4) . . ?
N2 C2 S2 124.7(3) . . ?
N2 C2 C1 111.0(4) . . ?
C1 C2 S2 124.3(4) . . ?
N3 C3 S3 129.8(3) . . ?
N3 C3 C3 111.4(2) . 2 ?
C3 C3 S3 118.80(15) 2 . ?
C5 C4 S1 125.0(4) . . ?
C5 C4 C9 117.0(4) . . ?
C9 C4 S1 117.6(4) . . ?
F1 C5 C4 119.2(4) . . ?
F1 C5 C6 118.6(4) . . ?
C4 C5 C6 122.2(5) . . ?
F2 C6 C5 119.6(4) . . ?
F2 C6 C7 120.0(4) . . ?
C5 C6 C7 120.3(5) . . ?
C6 C7 Cl1 121.2(4) . . ?
C8 C7 Cl1 120.5(4) . . ?
C8 C7 C6 118.3(4) . . ?
F3 C8 C7 120.0(4) . . ?
F3 C8 C9 119.5(5) . . ?
C7 C8 C9 120.5(4) . . ?
F4 C9 C4 119.9(4) . . ?
F4 C9 C8 118.4(4) . . ?
C8 C9 C4 121.7(5) . . ?
C11 C10 S2 120.3(4) . . ?
C15 C10 S2 122.4(4) . . ?
C15 C10 C11 117.1(5) . . ?
F5 C11 C10 119.3(5) . . ?
F5 C11 C12 118.3(5) . . ?
C12 C11 C10 122.3(5) . . ?
F6 C12 C11 120.3(6) . . ?
F6 C12 C13 119.2(5) . . ?
C13 C12 C11 120.5(6) . . ?
C12 C13 Cl2 121.2(5) . . ?
C12 C13 C14 117.2(5) . . ?
C14 C13 Cl2 121.6(5) . . ?
F7 C14 C13 119.3(6) . . ?
F7 C14 C15 118.0(6) . . ?
C15 C14 C13 122.7(6) . . ?
F8 C15 C10 119.4(5) . . ?
F8 C15 C14 120.5(5) . . ?
C14 C15 C10 120.1(6) . . ?
C17 C16 S3 118.5(4) . . ?
C17 C16 C21 117.9(4) . . ?
C21 C16 S3 123.3(4) . . ?
F9 C17 C16 120.5(4) . . ?
F9 C17 C18 119.1(5) . . ?
C16 C17 C18 120.4(5) . . ?
F10 C18 C17 117.5(5) . . ?
F10 C18 C19 121.4(4) . . ?
C19 C18 C17 121.1(5) . . ?
C18 C19 Cl3 120.6(4) . . ?
C20 C19 Cl3 120.1(4) . . ?
C20 C19 C18 119.2(4) . . ?
F11 C20 C19 119.7(5) . . ?
F11 C20 C21 120.9(5) . . ?
C19 C20 C21 119.4(5) . . ?
F12 C21 C16 120.3(4) . . ?
F12 C21 C20 117.7(5) . . ?
C20 C21 C16 121.9(5) . . ?
C23 C22 B1 123.5(5) . . ?
C27 C22 B1 121.2(4) . . ?
C27 C22 C23 115.3(4) . . ?
F13 C23 C22 121.2(4) . . ?
F13 C23 C24 115.4(5) . . ?
C22 C23 C24 123.3(5) . . ?
F14 C24 C23 119.9(5) . . ?
C25 C24 F14 121.3(5) . . ?
C25 C24 C23 118.8(5) . . ?
F15 C25 C24 119.5(5) . . ?
F15 C25 C26 121.0(6) . . ?
C24 C25 C26 119.5(5) . . ?
F16 C26 C25 120.1(5) . . ?
F16 C26 C27 119.5(5) . . ?
C25 C26 C27 120.4(5) . . ?
F17 C27 C22 121.3(4) . . ?
F17 C27 C26 116.0(5) . . ?
C22 C27 C26 122.7(5) . . ?
H28B C28 H28C 109.4 . . ?
H28B C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
C29 C28 H28B 111.5 . . ?
C29 C28 H28C 109.6 . . ?
C29 C28 H28A 107.3 . . ?
C29 C28 C30 126.1(15) . 4_455 ?
C29 C28 C33 30.1(10) . 4_455 ?
C30 C28 H28B 14.6 4_455 . ?
C30 C28 H28C 101.5 4_455 . ?
C30 C28 H28A 102.1 4_455 . ?
C30 C28 C33 156.1(18) 4_455 4_455 ?
C31 C28 H28B 47.2 4_455 . ?
C31 C28 H28C 149.3 4_455 . ?
C31 C28 H28A 70.7 4_455 . ?
C31 C28 C29 99.0(19) 4_455 . ?
C31 C28 C30 50.7(11) 4_455 4_455 ?
C31 C28 C32 84(2) 4_455 4_455 ?
C31 C28 C33 119(2) 4_455 4_455 ?
C32 C28 H28B 90.2 4_455 . ?
C32 C28 H28C 119.5 4_455 . ?
C32 C28 H28A 116.6 4_455 . ?
C32 C28 C29 21.3(10) 4_455 . ?
C32 C28 C30 104.7(19) 4_455 4_455 ?
C32 C28 C33 51.4(7) 4_455 4_455 ?
C33 C28 H28B 141.6 4_455 . ?
C33 C28 H28C 92.0 4_455 . ?
C33 C28 H28A 91.7 4_455 . ?
C34 C28 H28B 23.7 1_565 . ?
C34 C28 H28C 91.9 1_565 . ?
C34 C28 H28A 102.4 1_565 . ?
C34 C28 C29 134(3) 1_565 . ?
C34 C28 C30 10(3) 1_565 4_455 ?
C34 C28 C31 59(3) 1_565 4_455 ?
C34 C28 C32 113(3) 1_565 4_455 ?
C34 C28 C33 163(4) 1_565 4_455 ?
C28 C29 H29B 109.2 . . ?
C28 C29 H29A 106.9 . . ?
C28 C29 C31 30.1(12) . 4_455 ?
C28 C29 C34 144.6(15) . 4_455 ?
H29B C29 H29A 107.9 . . ?
C30 C29 C28 113.1(10) . . ?
C30 C29 H29B 110.2 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 C31 131.0(14) . 4_455 ?
C30 C29 C34 32.2(12) . 4_455 ?
C31 C29 H29B 79.5 4_455 . ?
C31 C29 H29A 112.7 4_455 . ?
C31 C29 C34 150(2) 4_455 4_455 ?
C32 C29 C28 51(3) 4_455 . ?
C32 C29 H29B 78.7 4_455 . ?
C32 C29 H29A 78.6 4_455 . ?
C32 C29 C30 164(4) 4_455 . ?
C32 C29 C31 36(3) 4_455 4_455 ?
C32 C29 C33 150(4) 4_455 4_455 ?
C32 C29 C34 163(4) 4_455 4_455 ?
C33 C29 C28 98.3(16) 4_455 . ?
C33 C29 H29B 118.4 4_455 . ?
C33 C29 H29A 115.2 4_455 . ?
C33 C29 C30 14.8(13) 4_455 . ?
C33 C29 C31 118(2) 4_455 4_455 ?
C33 C29 C34 47.0(11) 4_455 4_455 ?
C34 C29 H29B 87.2 4_455 . ?
C34 C29 H29A 96.9 4_455 . ?
C28 C30 H30B 132.2 4_445 . ?
C28 C30 H30A 87.7 4_445 . ?
C28 C30 C32 111.3(15) 4_445 4_455 ?
C29 C30 C28 107.0(12) . 4_445 ?
C29 C30 H30B 110.1 . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 C32 4.3(10) . 4_455 ?
H30B C30 H30A 107.6 . . ?
C31 C30 C28 30.9(13) . 4_445 ?
C31 C30 C29 117.9(11) . . ?
C31 C30 H30B 103.1 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 C32 121.8(13) . 4_455 ?
C32 C30 H30B 106.6 4_455 . ?
C32 C30 H30A 107.7 4_455 . ?
C33 C30 C28 131(4) 4_455 4_445 ?
C33 C30 C29 24(3) 4_455 . ?
C33 C30 H30B 89.6 4_455 . ?
C33 C30 H30A 104.2 4_455 . ?
C33 C30 C31 138(4) 4_455 . ?
C33 C30 C32 20(3) 4_455 4_455 ?
C33 C30 C34 124(4) 4_455 4_455 ?
C34 C30 C28 8.1(19) 4_455 4_445 ?
C34 C30 C29 100(2) 4_455 . ?
C34 C30 H30B 140.1 4_455 . ?
C34 C30 H30A 86.3 4_455 . ?
C34 C30 C31 38(2) 4_455 . ?
C34 C30 C32 104(2) 4_455 4_455 ?
C28 C31 C29 50.9(11) 4_445 4_445 ?
C28 C31 C30 98.4(19) 4_445 . ?
C28 C31 H31A 55.5 4_445 . ?
C28 C31 H31B 147.6 4_445 . ?
C28 C31 C32 55.2(17) 4_445 . ?
C28 C31 C33 99(2) 4_445 4_455 ?
C29 C31 H31A 93.0 4_445 . ?
C29 C31 H31B 110.1 4_445 . ?
C29 C31 C33 134(2) 4_445 4_455 ?
C30 C31 C29 125.7(17) . 4_445 ?
C30 C31 H31A 103.2 . . ?
C30 C31 H31B 113.1 . . ?
C30 C31 C32 114.7(11) . . ?
C30 C31 C33 11.8(12) . 4_455 ?
H31A C31 H31B 107.7 . . ?
C32 C31 C29 13.1(12) . 4_445 ?
C32 C31 H31A 103.5 . . ?
C32 C31 H31B 113.2 . . ?
C32 C31 C33 124.5(16) . 4_455 ?
C33 C31 H31A 93.7 4_455 . ?
C33 C31 H31B 110.6 4_455 . ?
C34 C31 C28 53.0(19) 4_455 4_445 ?
C34 C31 C29 94(2) 4_455 4_445 ?
C34 C31 C30 45.8(18) 4_455 . ?
C34 C31 H31A 72.5 4_455 . ?
C34 C31 H31B 155.6 4_455 . ?
C34 C31 C32 89.8(18) 4_455 . ?
C34 C31 C33 46.1(12) 4_455 4_455 ?
C28 C32 C30 96.2(16) 4_445 4_445 ?
C28 C32 C31 40.5(16) 4_445 . ?
C28 C32 H32B 143.0 4_445 . ?
C28 C32 H32A 96.2 4_445 . ?
C28 C32 C33 88.3(15) 4_445 . ?
C28 C32 C34 26.4(13) 4_445 4_455 ?
C29 C32 C28 107(4) 4_445 4_445 ?
C29 C32 C30 11(3) 4_445 4_445 ?
C29 C32 C31 131(4) 4_445 . ?
C29 C32 H32B 90.7 4_445 . ?
C29 C32 H32A 109.8 4_445 . ?
C29 C32 C33 19(3) 4_445 . ?
C29 C32 C34 134(4) 4_445 4_455 ?
C30 C32 H32B 100.2 4_445 . ?
C30 C32 H32A 111.9 4_445 . ?
C31 C32 C30 121.8(13) . 4_445 ?
C31 C32 H32B 103.6 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 C34 31.3(14) . 4_455 ?
H32B C32 H32A 107.8 . . ?
C33 C32 C30 7.9(9) . 4_445 ?
C33 C32 C31 115.4(11) . . ?
C33 C32 H32B 107.0 . . ?
C33 C32 H32A 112.5 . . ?
C33 C32 C34 114.4(13) . 4_455 ?
C34 C32 C30 122.3(17) 4_455 4_445 ?
C34 C32 H32B 128.9 4_455 . ?
C34 C32 H32A 83.0 4_455 . ?
C28 C33 C31 160(2) 4_445 4_445 ?
C28 C33 H33B 90.8 4_445 . ?
C28 C33 H33A 80.9 4_445 . ?
C29 C33 C28 51.6(10) 4_445 4_445 ?
C29 C33 C31 115(2) 4_445 4_445 ?
C29 C33 C32 11.3(14) 4_445 . ?
C29 C33 H33B 108.9 4_445 . ?
C29 C33 H33A 118.7 4_445 . ?
C29 C33 C34 104.6(19) 4_445 . ?
C30 C33 C28 167(4) 4_445 4_445 ?
C30 C33 C29 141(4) 4_445 4_445 ?
C30 C33 C31 30(3) 4_445 4_445 ?
C30 C33 C32 152(3) 4_445 . ?
C30 C33 H33B 86.0 4_445 . ?
C30 C33 H33A 88.4 4_445 . ?
C30 C33 C34 36(3) 4_445 . ?
C31 C33 H33B 79.8 4_445 . ?
C31 C33 H33A 118.3 4_445 . ?
C32 C33 C28 40.3(12) . 4_445 ?
C32 C33 C31 125.9(13) . 4_445 ?
C32 C33 H33B 105.5 . . ?
C32 C33 H33A 111.2 . . ?
H33B C33 H33A 107.7 . . ?
C34 C33 C28 155.1(16) . 4_445 ?
C34 C33 C31 26.1(14) . 4_445 ?
C34 C33 C32 115.8(11) . . ?
C34 C33 H33B 105.9 . . ?
C34 C33 H33A 110.2 . . ?
C28 C34 C29 147(3) 1_545 4_445 ?
C28 C34 C30 162(5) 1_545 4_445 ?
C28 C34 C31 68(3) 1_545 4_445 ?
C28 C34 C32 41(2) 1_545 4_445 ?
C28 C34 C33 172(5) 1_545 . ?
C28 C34 H34B 72.1 1_545 . ?
C28 C34 H34A 61.3 1_545 . ?
C28 C34 H34C 78.6 1_545 . ?
C29 C34 H34B 139.0 4_445 . ?
C29 C34 H34A 92.6 4_445 . ?
C29 C34 H34C 94.0 4_445 . ?
C30 C34 C29 48.0(11) 4_445 4_445 ?
C30 C34 C32 124(2) 4_445 4_445 ?
C30 C34 C33 19.7(13) 4_445 . ?
C30 C34 H34B 91.2 4_445 . ?
C30 C34 H34A 120.1 4_445 . ?
C30 C34 H34C 115.2 4_445 . ?
C31 C34 C29 119(3) 4_445 4_445 ?
C31 C34 C30 96(3) 4_445 4_445 ?
C31 C34 C32 58.9(10) 4_445 4_445 ?
C31 C34 C33 108(2) 4_445 . ?
C31 C34 H34B 53.2 4_445 . ?
C31 C34 H34A 61.2 4_445 . ?
C31 C34 H34C 145.3 4_445 . ?
C32 C34 C29 171.8(19) 4_445 4_445 ?
C32 C34 H34B 32.8 4_445 . ?
C32 C34 H34A 92.6 4_445 . ?
C32 C34 H34C 90.2 4_445 . ?
C33 C34 C29 28.4(10) . 4_445 ?
C33 C34 C32 143.4(17) . 4_445 ?
C33 C34 H34B 110.8 . . ?
C33 C34 H34A 111.0 . . ?
C33 C34 H34C 106.6 . . ?
H34B C34 H34A 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 S1 -163.5(3) . . . . ?
Fe1 N1 C1 C2 7.4(5) . . . . ?
Fe1 N2 C2 S2 -170.5(2) . . . . ?
Fe1 N2 C2 C1 10.4(5) . . . . ?
Fe1 N3 C3 S3 -175.0(3) . . . . ?
Fe1 N3 C3 C3 7.1(7) . . . 2 ?
S1 C1 C2 S2 -18.1(6) . . . . ?
S1 C1 C2 N2 161.1(3) . . . . ?
S1 C4 C5 F1 5.4(7) . . . . ?
S1 C4 C5 C6 -174.8(4) . . . . ?
S1 C4 C9 F4 -5.3(7) . . . . ?
S1 C4 C9 C8 175.2(4) . . . . ?
S2 C10 C11 F5 -5.3(7) . . . . ?
S2 C10 C11 C12 175.3(4) . . . . ?
S2 C10 C15 F8 5.1(7) . . . . ?
S2 C10 C15 C14 -176.7(4) . . . . ?
S3 C16 C17 F9 9.2(6) . . . . ?
S3 C16 C17 C18 -173.7(4) . . . . ?
S3 C16 C21 F12 -7.8(7) . . . . ?
S3 C16 C21 C20 174.9(4) . . . . ?
Cl1 C7 C8 F3 -1.4(7) . . . . ?
Cl1 C7 C8 C9 179.7(4) . . . . ?
Cl2 C13 C14 F7 1.7(8) . . . . ?
Cl2 C13 C14 C15 -179.8(5) . . . . ?
Cl3 C19 C20 F11 -0.7(7) . . . . ?
Cl3 C19 C20 C21 179.4(4) . . . . ?
F1 C5 C6 F2 -0.8(8) . . . . ?
F1 C5 C6 C7 -179.0(5) . . . . ?
F2 C6 C7 Cl1 2.1(7) . . . . ?
F2 C6 C7 C8 -178.4(5) . . . . ?
F3 C8 C9 F4 0.6(8) . . . . ?
F3 C8 C9 C4 -179.9(5) . . . . ?
F5 C11 C12 F6 -0.4(8) . . . . ?
F5 C11 C12 C13 -179.2(5) . . . . ?
F6 C12 C13 Cl2 -0.7(8) . . . . ?
F6 C12 C13 C14 -178.3(5) . . . . ?
F7 C14 C15 F8 -0.3(9) . . . . ?
F7 C14 C15 C10 -178.4(5) . . . . ?
F9 C17 C18 F10 -2.5(7) . . . . ?
F9 C17 C18 C19 176.3(5) . . . . ?
F10 C18 C19 Cl3 0.9(7) . . . . ?
F10 C18 C19 C20 179.2(5) . . . . ?
F11 C20 C21 F12 0.6(7) . . . . ?
F11 C20 C21 C16 178.0(4) . . . . ?
F13 C23 C24 F14 3.1(8) . . . . ?
F13 C23 C24 C25 -177.8(5) . . . . ?
F14 C24 C25 F15 1.1(9) . . . . ?
F14 C24 C25 C26 -178.6(5) . . . . ?
F15 C25 C26 F16 1.0(9) . . . . ?
F15 C25 C26 C27 178.8(5) . . . . ?
F16 C26 C27 F17 -1.4(8) . . . . ?
F16 C26 C27 C22 176.6(5) . . . . ?
O1 N1 C1 S1 2.9(6) . . . . ?
O1 N1 C1 C2 173.8(4) . . . . ?
O1 B1 C22 C23 -26.1(7) . . . . ?
O1 B1 C22 C27 153.1(5) . . . . ?
O2 N2 C2 S2 -4.2(6) . . . . ?
O2 N2 C2 C1 176.6(3) . . . . ?
O2 B1 C22 C23 95.9(6) 2 . . . ?
O2 B1 C22 C27 -84.9(6) 2 . . . ?
O3 N3 C3 S3 -6.5(7) . . . . ?
O3 N3 C3 C3 175.6(5) . . . 2 ?
O3 B1 C22 C23 -146.0(5) . . . . ?
O3 B1 C22 C27 33.2(7) . . . . ?
N1 Fe1 N2 O2 -170.5(3) . . . . ?
N1 Fe1 N2 O2 32.3(3) 2 . . . ?
N1 Fe1 N2 C2 -5.3(3) . . . . ?
N1 Fe1 N2 C2 -162.4(4) 2 . . . ?
N1 Fe1 N3 O3 110.0(3) 2 . . . ?
N1 Fe1 N3 O3 -53.2(4) . . . . ?
N1 Fe1 N3 C3 -82.2(4) 2 . . . ?
N1 Fe1 N3 C3 114.6(4) . . . . ?
N1 O1 B1 O2 53.8(5) . . . 2 ?
N1 O1 B1 O3 -67.3(4) . . . . ?
N1 O1 B1 C22 174.3(3) . . . . ?
N1 C1 C2 S2 169.9(3) . . . . ?
N1 C1 C2 N2 -10.9(6) . . . . ?
N2 Fe1 N2 O2 107.9(3) 2 . . . ?
N2 Fe1 N2 C2 -86.9(3) 2 . . . ?
N2 Fe1 N3 O3 -109.1(4) . . . . ?
N2 Fe1 N3 O3 35.2(4) 2 . . . ?
N2 Fe1 N3 C3 -157.0(4) 2 . . . ?
N2 Fe1 N3 C3 58.6(5) . . . . ?
N3 Fe1 N2 O2 -53.2(3) 2 . . . ?
N3 Fe1 N2 O2 -112.9(4) . . . . ?
N3 Fe1 N2 C2 112.0(4) 2 . . . ?
N3 Fe1 N2 C2 52.3(5) . . . . ?
N3 Fe1 N3 O3 -170.6(5) 2 . . . ?
N3 Fe1 N3 C3 -2.9(3) 2 . . . ?
N3 O3 B1 O1 53.5(5) . . . . ?
N3 O3 B1 O2 -69.3(5) . . . 2 ?
N3 O3 B1 C22 172.7(4) . . . . ?
B1 O1 N1 Fe1 11.8(5) . . . . ?
B1 O1 N1 C1 -153.9(4) . . . . ?
B1 O2 N2 Fe1 15.9(5) 2 . . . ?
B1 O2 N2 C2 -149.9(4) 2 . . . ?
B1 O3 N3 Fe1 15.5(5) . . . . ?
B1 O3 N3 C3 -152.5(4) . . . . ?
B1 C22 C23 F13 -5.5(8) . . . . ?
B1 C22 C23 C24 177.4(5) . . . . ?
B1 C22 C27 F17 1.3(8) . . . . ?
B1 C22 C27 C26 -176.6(5) . . . . ?
C1 S1 C4 C5 -44.9(5) . . . . ?
C1 S1 C4 C9 142.3(4) . . . . ?
C2 S2 C10 C11 135.8(4) . . . . ?
C2 S2 C10 C15 -49.8(5) . . . . ?
C3 S3 C16 C17 -124.6(4) . . . . ?
C3 S3 C16 C21 62.2(5) . . . . ?
C4 S1 C1 N1 -43.9(5) . . . . ?
C4 S1 C1 C2 145.8(4) . . . . ?
C4 C5 C6 F2 179.4(5) . . . . ?
C4 C5 C6 C7 1.2(9) . . . . ?
C5 C4 C9 F4 -178.7(5) . . . . ?
C5 C4 C9 C8 1.9(8) . . . . ?
C5 C6 C7 Cl1 -179.8(4) . . . . ?
C5 C6 C7 C8 -0.3(8) . . . . ?
C6 C7 C8 F3 179.1(5) . . . . ?
C6 C7 C8 C9 0.2(8) . . . . ?
C7 C8 C9 F4 179.5(5) . . . . ?
C7 C8 C9 C4 -1.0(8) . . . . ?
C9 C4 C5 F1 178.2(5) . . . . ?
C9 C4 C5 C6 -2.0(8) . . . . ?
C10 S2 C2 N2 124.9(4) . . . . ?
C10 S2 C2 C1 -56.0(4) . . . . ?
C10 C11 C12 F6 179.0(5) . . . . ?
C10 C11 C12 C13 0.2(8) . . . . ?
C11 C10 C15 F8 179.6(4) . . . . ?
C11 C10 C15 C14 -2.2(8) . . . . ?
C11 C12 C13 Cl2 178.2(4) . . . . ?
C11 C12 C13 C14 0.6(9) . . . . ?
C12 C13 C14 F7 179.3(5) . . . . ?
C12 C13 C14 C15 -2.2(9) . . . . ?
C13 C14 C15 F8 -178.8(5) . . . . ?
C13 C14 C15 C10 3.1(9) . . . . ?
C15 C10 C11 F5 -180.0(4) . . . . ?
C15 C10 C11 C12 0.6(8) . . . . ?
C16 S3 C3 N3 27.8(5) . . . . ?
C16 S3 C3 C3 -154.5(5) . . . 2 ?
C16 C17 C18 F10 -179.7(4) . . . . ?
C16 C17 C18 C19 -0.9(8) . . . . ?
C17 C16 C21 F12 179.0(4) . . . . ?
C17 C16 C21 C20 1.7(7) . . . . ?
C17 C18 C19 Cl3 -177.9(4) . . . . ?
C17 C18 C19 C20 0.4(8) . . . . ?
C18 C19 C20 F11 -179.0(5) . . . . ?
C18 C19 C20 C21 1.1(8) . . . . ?
C19 C20 C21 F12 -179.6(4) . . . . ?
C19 C20 C21 C16 -2.2(8) . . . . ?
C21 C16 C17 F9 -177.3(4) . . . . ?
C21 C16 C17 C18 -0.1(7) . . . . ?
C22 C23 C24 F14 -179.7(5) . . . . ?
C22 C23 C24 C25 -0.6(9) . . . . ?
C23 C22 C27 F17 -179.4(5) . . . . ?
C23 C22 C27 C26 2.7(8) . . . . ?
C23 C24 C25 F15 -177.9(5) . . . . ?
C23 C24 C25 C26 2.3(9) . . . . ?
C24 C25 C26 F16 -179.3(5) . . . . ?
C24 C25 C26 C27 -1.5(9) . . . . ?
C25 C26 C27 F17 -179.1(5) . . . . ?
C25 C26 C27 C22 -1.1(9) . . . . ?
C27 C22 C23 F13 175.2(5) . . . . ?
C27 C22 C23 C24 -1.8(8) . . . . ?
C28 C29 C30 C28 -174(2) . . . 4_445 ?
C28 C29 C30 C31 155(2) . . . . ?
C28 C29 C30 C32 0(24) . . . 4_455 ?
C28 C29 C30 C33 3(11) . . . 4_455 ?
C28 C29 C30 C34 -170(4) . . . 4_455 ?
C28 C30 C31 C29 47.2(18) 4_445 . . 4_445 ?
C28 C30 C31 C32 55(2) 4_445 . . . ?
C28 C30 C31 C33 -93(7) 4_445 . . 4_455 ?
C28 C30 C31 C34 -8(3) 4_445 . . 4_455 ?
C28 C31 C32 C29 -66(7) 4_445 . . 4_445 ?
C28 C31 C32 C30 -58(3) 4_445 . . 4_445 ?
C28 C31 C32 C33 -53(3) 4_445 . . . ?
C28 C31 C32 C34 43(3) 4_445 . . 4_455 ?
C28 C32 C33 C29 -178(100) 4_445 . . 4_445 ?
C28 C32 C33 C30 -176(13) 4_445 . . 4_445 ?
C28 C32 C33 C31 161(3) 4_445 . . 4_445 ?
C28 C32 C33 C34 -171(4) 4_445 . . . ?
C28 C33 C34 C29 -15(5) 4_445 . . 4_445 ?
C28 C33 C34 C30 170(12) 4_445 . . 4_445 ?
C28 C33 C34 C31 -133(7) 4_445 . . 4_445 ?
C28 C33 C34 C32 165(5) 4_445 . . 4_445 ?
C29 C30 C31 C28 76(3) . . . 4_445 ?
C29 C30 C31 C29 123(2) . . . 4_445 ?
C29 C30 C31 C32 131(3) . . . . ?
C29 C30 C31 C33 -17(6) . . . 4_455 ?
C29 C30 C31 C34 68(4) . . . 4_455 ?
C29 C31 C32 C28 66(7) 4_445 . . 4_445 ?
C29 C31 C32 C30 8(6) 4_445 . . 4_445 ?
C29 C31 C32 C33 14(6) 4_445 . . . ?
C29 C31 C32 C34 109(8) 4_445 . . 4_455 ?
C29 C32 C33 C28 178(100) 4_445 . . 4_445 ?
C29 C32 C33 C30 2(17) 4_445 . . 4_445 ?
C29 C32 C33 C31 -21(16) 4_445 . . 4_445 ?
C29 C32 C33 C34 7(16) 4_445 . . . ?
C29 C33 C34 C30 -174(10) 4_445 . . 4_445 ?
C29 C33 C34 C31 -118(4) 4_445 . . 4_445 ?
C29 C33 C34 C32 -179(5) 4_445 . . 4_445 ?
C30 C28 C29 C30 -179(2) 4_455 . . . ?
C30 C28 C29 C31 47.3(19) 4_455 . . 4_455 ?
C30 C28 C29 C32 0(7) 4_455 . . 4_455 ?
C30 C28 C29 C33 -179(4) 4_455 . . 4_455 ?
C30 C28 C29 C34 171(3) 4_455 . . 4_455 ?
C30 C31 C32 C28 -83(3) . . . 4_445 ?
C30 C31 C32 C29 -149(8) . . . 4_445 ?
C30 C31 C32 C30 -140.8(17) . . . 4_445 ?
C30 C31 C32 C33 -135(2) . . . . ?
C30 C31 C32 C34 -40(2) . . . 4_455 ?
C30 C32 C33 C28 176(13) 4_445 . . 4_445 ?
C30 C32 C33 C29 -2(17) 4_445 . . 4_445 ?
C30 C32 C33 C31 -23(11) 4_445 . . 4_445 ?
C30 C32 C33 C34 5(11) 4_445 . . . ?
C30 C33 C34 C29 174(10) 4_445 . . 4_445 ?
C30 C33 C34 C31 56(7) 4_445 . . 4_445 ?
C30 C33 C34 C32 -5(8) 4_445 . . 4_445 ?
C31 C28 C29 C30 133(3) 4_455 . . . ?
C31 C28 C29 C32 -47(6) 4_455 . . 4_455 ?
C31 C28 C29 C33 134(4) 4_455 . . 4_455 ?
C31 C28 C29 C34 124(4) 4_455 . . 4_455 ?
C31 C29 C30 C28 -145(3) 4_455 . . 4_445 ?
C31 C29 C30 C31 -176(2) 4_455 . . . ?
C31 C29 C30 C32 29(24) 4_455 . . 4_455 ?
C31 C29 C30 C33 32(11) 4_455 . . 4_455 ?
C31 C29 C30 C34 -141(4) 4_455 . . 4_455 ?
C31 C32 C33 C28 31(2) . . . 4_445 ?
C31 C32 C33 C29 -147(17) . . . 4_445 ?
C31 C32 C33 C30 -145(12) . . . 4_445 ?
C31 C32 C33 C31 -168.1(19) . . . 4_445 ?
C31 C32 C33 C34 -140(2) . . . . ?
C31 C33 C34 C29 118(4) 4_445 . . 4_445 ?
C31 C33 C34 C30 -56(7) 4_445 . . 4_445 ?
C31 C33 C34 C32 -61(4) 4_445 . . 4_445 ?
C32 C28 C29 C30 -180(8) 4_455 . . . ?
C32 C28 C29 C31 47(6) 4_455 . . 4_455 ?
C32 C28 C29 C33 -179(100) 4_455 . . 4_455 ?
C32 C28 C29 C34 171(10) 4_455 . . 4_455 ?
C32 C29 C30 C28 -174(26) 4_455 . . 4_445 ?
C32 C29 C30 C31 155(25) 4_455 . . . ?
C32 C29 C30 C33 3(24) 4_455 . . 4_455 ?
C32 C29 C30 C34 -170(26) 4_455 . . 4_455 ?
C32 C30 C31 C28 78(2) 4_455 . . 4_445 ?
C32 C30 C31 C29 125(2) 4_455 . . 4_445 ?
C32 C30 C31 C32 133.6(18) 4_455 . . . ?
C32 C30 C31 C33 -15(6) 4_455 . . 4_455 ?
C32 C30 C31 C34 71(3) 4_455 . . 4_455 ?
C32 C33 C34 C29 -1(3) . . . 4_445 ?
C32 C33 C34 C30 -176(8) . . . 4_445 ?
C32 C33 C34 C31 -119(3) . . . 4_445 ?
C32 C33 C34 C32 179(3) . . . 4_445 ?
C33 C28 C29 C30 -1(3) 4_455 . . . ?
C33 C28 C29 C31 -134(4) 4_455 . . 4_455 ?
C33 C28 C29 C32 179(100) 4_455 . . 4_455 ?
C33 C28 C29 C34 -10(3) 4_455 . . 4_455 ?
C33 C29 C30 C28 -177(12) 4_455 . . 4_445 ?
C33 C29 C30 C31 152(12) 4_455 . . . ?
C33 C29 C30 C32 -3(24) 4_455 . . 4_455 ?
C33 C29 C30 C34 -173(13) 4_455 . . 4_455 ?
C33 C30 C31 C28 93(7) 4_455 . . 4_445 ?
C33 C30 C31 C29 140(8) 4_455 . . 4_445 ?
C33 C30 C31 C32 148(8) 4_455 . . . ?
C33 C30 C31 C34 85(8) 4_455 . . 4_455 ?
C33 C31 C32 C28 -75(3) 4_455 . . 4_445 ?
C33 C31 C32 C29 -142(8) 4_455 . . 4_445 ?
C33 C31 C32 C30 -133(2) 4_455 . . 4_445 ?
C33 C31 C32 C33 -128.0(19) 4_455 . . . ?
C33 C31 C32 C34 -32.3(16) 4_455 . . 4_455 ?
C34 C28 C29 C30 -171(6) 1_565 . . . ?
C34 C28 C29 C31 56(6) 1_565 . . 4_455 ?
C34 C28 C29 C32 9(9) 1_565 . . 4_455 ?
C34 C28 C29 C33 -170(7) 1_565 . . 4_455 ?
C34 C28 C29 C34 179(4) 1_565 . . 4_455 ?
C34 C29 C30 C28 -4(3) 4_455 . . 4_445 ?
C34 C29 C30 C31 -35(2) 4_455 . . . ?
C34 C29 C30 C32 170(26) 4_455 . . 4_455 ?
C34 C29 C30 C33 173(13) 4_455 . . 4_455 ?
C34 C30 C31 C28 8(3) 4_455 . . 4_445 ?
C34 C30 C31 C29 55(3) 4_455 . . 4_445 ?
C34 C30 C31 C32 63(3) 4_455 . . . ?
C34 C30 C31 C33 -85(8) 4_455 . . 4_455 ?
C34 C31 C32 C28 -43(3) 4_455 . . 4_445 ?
C34 C31 C32 C29 -109(8) 4_455 . . 4_445 ?
C34 C31 C32 C30 -101(3) 4_455 . . 4_445 ?
C34 C31 C32 C33 -96(3) 4_455 . . . ?
C34 C32 C33 C28 -4(2) 4_455 . . 4_445 ?
C34 C32 C33 C29 178(100) 4_455 . . 4_445 ?
C34 C32 C33 C30 -180(100) 4_455 . . 4_445 ?
C34 C32 C33 C31 157(3) 4_455 . . 4_445 ?
C34 C32 C33 C34 -175(2) 4_455 . . . ?

_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_im135
_database_code_depnum_ccdc_archive 'CCDC 1029383'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_audit_creation_date             2014-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'B2 C60 F52 Fe N6 O6 S6'
_chemical_formula_sum            'C60 B2 F52 Fe N6 O6 S6'
_chemical_formula_weight         2158.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.299(5)
_cell_length_b                   8.1151(12)
_cell_length_c                   27.970(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.218(3)
_cell_angle_gamma                90.00
_cell_volume                     6794.6(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3579
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.60
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30786
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.56
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                   'fine-focus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_number_gt                4538
_reflns_number_total             6641
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0740P)²+95.8340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2021
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

Poor quality of dataset results in unstable refinement of thermal parameters; 
thermal parameters of iron and nitrogen atoms are smaller than those of the 
other atoms and a number of carbon and fluorine atoms tend to form NPD or ADP 
ellipsoids. Those were refined using the ISOR instruction.
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(F3) \\sim Ueq:
with sigma of 0.002 and sigma for terminal atoms of 0.002
2. Same fragment restrains
{C17, F12, F13, F14} sigma for 1-2: 0.02, 1-3: 0.04
as
{C10A, F6A, F7A, F5A}
{C24, F19, F20, F21} sigma for 1-2: 0.02, 1-3: 0.04
as
{C10B, F6B, F5B, F7B}
3. Others
 Fixed Sof: C10A(0.5) F6A(0.5) F7A(0.5) F5A(0.5) C10B(0.5) F6B(0.5) F5B(0.5)
 F7B(0.5)
;
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 1.0000 0.30452(15) 0.2500 0.0084(3) Uani 1 d . . 2 S T P
S1 S 0.86301(5) 0.5211(2) 0.15409(7) 0.0137(3) Uani 1 d . . 1 . . .
S2 S 0.91964(5) 0.5244(2) 0.08405(6) 0.0143(4) Uani 1 d . . 1 . . .
S3 S 0.96873(7) -0.2146(2) 0.27570(8) 0.0263(5) Uani 1 d . . 1 . . .
F1 F 0.86947(13) 0.1397(5) 0.15071(16) 0.0206(9) Uani 1 d . . 1 . . .
F2 F 0.81505(14) -0.0753(5) 0.15755(18) 0.0287(10) Uani 1 d . . 1 . . .
F3 F 0.73721(15) 0.3603(6) 0.1865(2) 0.0376(11) Uani 1 d . . 1 . U .
F4 F 0.79255(13) 0.5750(5) 0.18025(19) 0.0287(10) Uani 1 d A . 1 . . .
F8 F 0.82271(13) 0.5616(5) 0.00527(16) 0.0234(5) Uani 1 d . . 1 . . .
F9 F 0.76206(12) 0.3285(5) -0.04354(16) 0.0234(5) Uani 1 d . . 1 . . .
F10 F 0.87235(13) -0.0780(5) 0.04986(16) 0.0234(5) Uani 1 d . . 1 . . .
F11 F 0.93307(14) 0.1577(5) 0.09812(18) 0.0292(6) Uani 1 d . . 1 . . .
F15 F 1.02887(14) -0.1541(5) 0.39625(18) 0.0292(6) Uani 1 d . . 1 . . .
F16 F 1.00658(14) -0.1438(5) 0.47407(18) 0.0292(6) Uani 1 d . . 1 . . .
F17 F 0.85518(14) -0.2099(7) 0.3404(2) 0.0388(12) Uani 1 d . . 1 . . .
F18 F 0.87875(14) -0.2218(6) 0.26332(17) 0.0329(11) Uani 1 d . . 1 . . .
F22 F 0.98350(13) 0.4496(5) 0.42825(16) 0.0229(9) Uani 1 d . . 1 . . .
F23 F 0.93905(14) 0.4341(5) 0.48291(16) 0.0269(10) Uani 1 d . . 1 . . .
F24 F 0.85857(14) 0.2884(6) 0.43990(17) 0.0288(10) Uani 1 d . . 1 . . .
F25 F 0.82237(13) 0.1489(6) 0.33826(18) 0.0308(11) Uani 1 d . . 1 . . .
F26 F 0.86772(13) 0.1502(5) 0.28354(15) 0.0222(9) Uani 1 d . . 1 . . .
O1 O 0.91977(13) 0.3504(5) 0.25921(17) 0.0106(9) Uani 1 d . . 1 . . .
O2 O 0.98918(14) 0.4284(5) 0.33945(17) 0.0107(7) Uani 1 d . . 1 . . .
O3 O 0.96984(14) 0.1364(5) 0.31813(17) 0.0111(9) Uani 1 d . . 1 . . .
N1 N 0.93896(17) 0.3597(6) 0.2267(2) 0.0107(7) Uani 1 d . . 1 . . .
N2 N 1.01572(16) 0.4208(6) 0.3163(2) 0.0093(11) Uani 1 d . . 1 . . .
N3 N 0.98970(17) 0.1210(6) 0.2861(2) 0.0116(11) Uani 1 d . . 1 . . .
C1 C 0.9163(2) 0.4358(7) 0.1799(3) 0.0115(13) Uani 1 d . . 1 . . .
C2 C 0.9419(2) 0.4585(7) 0.1522(2) 0.0110(13) Uani 1 d . . 1 . . .
C3 C 0.9905(2) -0.0270(8) 0.2684(3) 0.0119(13) Uani 1 d . . 1 . . .
C4 C 0.8331(2) 0.3648(8) 0.1657(3) 0.0120(13) Uani 1 d A . 1 . . .
C5 C 0.8372(2) 0.1967(9) 0.1601(3) 0.0166(14) Uani 1 d . . 1 . . .
C6 C 0.8090(2) 0.0865(8) 0.1645(3) 0.0186(15) Uani 1 d A . 1 . . .
C7 C 0.7745(2) 0.1329(9) 0.1735(3) 0.0238(16) Uani 1 d . . 1 . . .
C8 C 0.7699(2) 0.3023(10) 0.1785(3) 0.0238(16) Uani 1 d A . 1 . . .
C9 C 0.7992(2) 0.4133(9) 0.1755(3) 0.0214(15) Uani 1 d . . 1 . . .
C11 C 0.8796(2) 0.3666(8) 0.0532(3) 0.0137(13) Uani 1 d . . 1 . U .
C12 C 0.8355(2) 0.4038(8) 0.0168(3) 0.0142(13) Uani 1 d . . 1 . . .
C13 C 0.8041(2) 0.2819(9) -0.0085(3) 0.0177(14) Uani 1 d . . 1 . . .
C15 C 0.8594(2) 0.0802(8) 0.0383(3) 0.0166(14) Uani 1 d . . 1 . . .
C16 C 0.8908(2) 0.2004(8) 0.0628(3) 0.0142(13) Uani 1 d . . 1 . U .
C17 C 0.7823(2) -0.0247(10) -0.0220(3) 0.0269(18) Uani 1 d . . 1 D . .
F12 F 0.78444(15) -0.1225(6) 0.0177(2) 0.0403(12) Uani 1 d . . 1 D . .
F13 F 0.79054(15) -0.1164(7) -0.0547(2) 0.0496(15) Uani 1 d . . 1 D . .
F14 F 0.74000(12) 0.0270(5) -0.05039(17) 0.0264(10) Uani 1 d . . 1 D . .
C14 C 0.8147(2) 0.1161(8) 0.0023(3) 0.0168(14) Uani 1 d . . 1 . . .
C18 C 0.9546(2) -0.1897(8) 0.3278(3) 0.0162(14) Uani 1 d . . 1 . U .
C19 C 0.9863(2) -0.1710(8) 0.3818(3) 0.0185(14) Uani 1 d . . 1 . U .
C20 C 0.9738(2) -0.1647(8) 0.4224(3) 0.0227(16) Uani 1 d . . 1 . . .
C21 C 0.9300(2) -0.1801(8) 0.4102(3) 0.0193(15) Uani 1 d . . 1 . . .
C22 C 0.8985(2) -0.1987(9) 0.3558(3) 0.0215(15) Uani 1 d . . 1 . . .
C23 C 0.9101(2) -0.2039(8) 0.3146(3) 0.0180(14) Uani 1 d . . 1 . . .
C24 C 0.9156(3) -0.1774(9) 0.4531(3) 0.033(2) Uani 1 d . . 1 D . .
F19 F 0.94848(19) -0.2069(6) 0.50298(19) 0.0456(13) Uani 1 d . . 1 D . .
F20 F 0.8986(2) -0.0301(6) 0.4550(2) 0.0615(18) Uani 1 d . . 1 D . .
F21 F 0.88348(16) -0.2893(6) 0.4425(2) 0.0408(12) Uani 1 d . . 1 D U .
C25 C 0.9272(2) 0.3046(8) 0.3523(3) 0.0128(13) Uani 1 d . . 1 . U .
C26 C 0.9434(2) 0.3736(8) 0.4034(3) 0.0161(14) Uani 1 d . . 1 . . .
C27 C 0.9213(2) 0.3691(8) 0.4335(3) 0.0165(14) Uani 1 d . . 1 . . .
C28 C 0.8798(2) 0.2935(9) 0.4111(3) 0.0199(15) Uani 1 d . . 1 . . .
C29 C 0.8619(2) 0.2241(9) 0.3602(3) 0.0185(15) Uani 1 d . . 1 . . .
C30 C 0.8862(2) 0.2273(8) 0.3327(3) 0.0173(14) Uani 1 d . . 1 . . .
B1 B 0.9523(2) 0.3071(9) 0.3168(3) 0.0130(15) Uani 1 d . . 1 . . .
C10A C 0.7467(6) -0.002(2) 0.1786(7) 0.034(6) Uiso 0.50 d A 1 1 D . .
F6A F 0.7273(5) -0.0951(18) 0.1331(5) 0.077(4) Uiso 0.50 d A 1 1 D . .
F7A F 0.7170(4) 0.0467(16) 0.1911(6) 0.059(4) Uiso 0.50 d A 1 1 D . .
F5A F 0.7695(3) -0.1214(11) 0.2141(4) 0.028(2) Uiso 0.50 d A 1 1 D . .
C10B C 0.7389(6) 0.031(2) 0.1744(7) 0.038(6) Uiso 0.50 d A 2 1 D . .
F6B F 0.7006(3) 0.0390(13) 0.1296(4) 0.045(2) Uiso 0.50 d A 2 1 D . .
F5B F 0.7512(4) -0.1282(14) 0.1791(5) 0.053(3) Uiso 0.50 d A 2 1 D . .
F7B F 0.7317(3) 0.0671(12) 0.2163(4) 0.034(2) Uiso 0.50 d A 2 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
Fe1 N1 1.917(5) . ?
Fe1 N1 1.917(5) 2_755 ?
Fe1 N2 1.910(5) . ?
Fe1 N2 1.910(5) 2_755 ?
Fe1 N3 1.927(5) 2_755 ?
Fe1 N3 1.927(5) . ?
S1 C1 1.746(6) . ?
S1 C4 1.759(6) . ?
S2 C2 1.755(6) . ?
S2 C11 1.764(7) . ?
S3 C3 1.752(6) . ?
S3 C18 1.757(7) . ?
F1 C5 1.338(7) . ?
F2 C6 1.358(8) . ?
F3 C8 1.333(8) . ?
F4 C9 1.350(8) . ?
F8 C12 1.341(7) . ?
F9 C13 1.343(7) . ?
F10 C15 1.345(7) . ?
F11 C16 1.343(7) . ?
F15 C19 1.320(8) . ?
F16 C20 1.339(8) . ?
F17 C22 1.333(8) . ?
F18 C23 1.315(8) . ?
F22 C26 1.350(8) . ?
F23 C27 1.319(7) . ?
F24 C28 1.324(7) . ?
F25 C29 1.333(8) . ?
F26 C30 1.353(8) . ?
O1 N1 1.360(6) . ?
O1 B1 1.485(8) . ?
O2 N2 1.351(6) . ?
O2 B1 1.478(8) . ?
O3 N3 1.370(6) . ?
O3 B1 1.503(8) . ?
N1 C1 1.306(8) . ?
N2 C2 1.316(8) 2_755 ?
N3 C3 1.304(8) . ?
C1 C2 1.441(9) . ?
C2 N2 1.316(8) 2_755 ?
C3 C3 1.462(11) 2_755 ?
C4 C5 1.388(9) . ?
C4 C9 1.374(9) . ?
C5 C6 1.368(9) . ?
C6 C7 1.376(10) . ?
C7 C8 1.398(11) . ?
C7 C10A 1.51(2) . ?
C7 C10B 1.49(2) . ?
C8 C9 1.381(10) . ?
C11 C12 1.383(9) . ?
C11 C16 1.392(9) . ?
C12 C13 1.376(10) . ?
C13 C14 1.388(10) . ?
C15 C16 1.363(9) . ?
C15 C14 1.395(9) . ?
C17 F12 1.337(9) . ?
C17 F13 1.313(8) . ?
C17 F14 1.337(8) . ?
C17 C14 1.505(10) . ?
C18 C19 1.373(9) . ?
C18 C23 1.390(9) . ?
C19 C20 1.394(10) . ?
C20 C21 1.375(10) . ?
C21 C22 1.378(10) . ?
C21 C24 1.506(10) . ?
C22 C23 1.391(9) . ?
C24 F19 1.319(9) . ?
C24 F20 1.341(8) . ?
C24 F21 1.344(9) . ?
C25 C26 1.374(9) . ?
C25 C30 1.385(9) . ?
C25 B1 1.603(9) . ?
C26 C27 1.380(9) . ?
C27 C28 1.386(10) . ?
C28 C29 1.367(10) . ?
C29 C30 1.384(9) . ?
C10A F6A 1.343(17) . ?
C10A F7A 1.291(17) . ?
C10A F5A 1.333(17) . ?
C10B F6B 1.300(17) . ?
C10B F5B 1.344(17) . ?
C10B F7B 1.343(17) . ?

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 Fe1 N1 153.0(3) 2_755 . ?
N1 Fe1 N3 84.8(2) . . ?
N1 Fe1 N3 84.8(2) 2_755 2_755 ?
N1 Fe1 N3 116.9(2) 2_755 . ?
N1 Fe1 N3 116.9(2) . 2_755 ?
N2 Fe1 N1 87.6(2) . . ?
N2 Fe1 N1 79.1(2) 2_755 . ?
N2 Fe1 N1 87.6(2) 2_755 2_755 ?
N2 Fe1 N1 79.1(2) . 2_755 ?
N2 Fe1 N2 120.8(3) . 2_755 ?
N2 Fe1 N3 148.7(2) . 2_755 ?
N2 Fe1 N3 84.8(2) . . ?
N2 Fe1 N3 84.8(2) 2_755 2_755 ?
N2 Fe1 N3 148.7(2) 2_755 . ?
N3 Fe1 N3 78.7(3) 2_755 . ?
C1 S1 C4 103.0(3) . . ?
C2 S2 C11 97.6(3) . . ?
C3 S3 C18 107.6(3) . . ?
N1 O1 B1 112.6(4) . . ?
N2 O2 B1 113.5(5) . . ?
N3 O3 B1 112.8(4) . . ?
O1 N1 Fe1 124.4(4) . . ?
C1 N1 Fe1 117.9(4) . . ?
C1 N1 O1 116.7(5) . . ?
O2 N2 Fe1 123.4(4) . . ?
C2 N2 Fe1 117.4(4) 2_755 . ?
C2 N2 O2 116.8(5) 2_755 . ?
O3 N3 Fe1 123.3(4) . . ?
C3 N3 Fe1 118.0(4) . . ?
C3 N3 O3 116.3(5) . . ?
N1 C1 S1 126.4(5) . . ?
N1 C1 C2 112.2(5) . . ?
C2 C1 S1 121.1(5) . . ?
N2 C2 S2 123.4(5) 2_755 . ?
N2 C2 C1 112.0(5) 2_755 . ?
C1 C2 S2 124.5(5) . . ?
N3 C3 S3 131.8(5) . . ?
N3 C3 C3 111.5(3) . 2_755 ?
C3 C3 S3 116.4(2) 2_755 . ?
C5 C4 S1 125.9(5) . . ?
C9 C4 S1 117.2(5) . . ?
C9 C4 C5 116.6(6) . . ?
F1 C5 C4 120.1(6) . . ?
F1 C5 C6 118.8(6) . . ?
C6 C5 C4 121.1(6) . . ?
F2 C6 C5 117.0(6) . . ?
F2 C6 C7 119.8(6) . . ?
C5 C6 C7 123.1(7) . . ?
C6 C7 C8 115.8(6) . . ?
C6 C7 C10A 117.3(9) . . ?
C6 C7 C10B 129.6(9) . . ?
C8 C7 C10A 126.9(9) . . ?
C8 C7 C10B 114.4(9) . . ?
C10B C7 C10A 13.6(9) . . ?
F3 C8 C7 120.5(6) . . ?
F3 C8 C9 118.5(7) . . ?
C9 C8 C7 121.0(6) . . ?
F4 C9 C4 119.9(6) . . ?
F4 C9 C8 117.7(6) . . ?
C4 C9 C8 122.4(7) . . ?
C12 C11 S2 120.8(5) . . ?
C12 C11 C16 116.9(6) . . ?
C16 C11 S2 122.3(5) . . ?
F8 C12 C11 119.8(6) . . ?
F8 C12 C13 118.7(6) . . ?
C13 C12 C11 121.4(6) . . ?
F9 C13 C12 117.7(6) . . ?
F9 C13 C14 120.3(6) . . ?
C12 C13 C14 121.9(6) . . ?
F10 C15 C16 118.5(6) . . ?
F10 C15 C14 119.4(6) . . ?
C16 C15 C14 122.2(6) . . ?
F11 C16 C11 119.3(6) . . ?
F11 C16 C15 119.2(6) . . ?
C15 C16 C11 121.5(6) . . ?
F12 C17 C14 110.4(6) . . ?
F13 C17 F12 107.4(7) . . ?
F13 C17 F14 107.7(6) . . ?
F13 C17 C14 112.4(6) . . ?
F14 C17 F12 106.5(6) . . ?
F14 C17 C14 112.2(6) . . ?
C13 C14 C15 116.0(6) . . ?
C13 C14 C17 125.5(6) . . ?
C15 C14 C17 118.5(6) . . ?
C19 C18 S3 122.4(5) . . ?
C19 C18 C23 118.5(6) . . ?
C23 C18 S3 118.8(5) . . ?
F15 C19 C18 120.7(6) . . ?
F15 C19 C20 118.7(6) . . ?
C18 C19 C20 120.6(6) . . ?
F16 C20 C19 117.0(6) . . ?
F16 C20 C21 121.3(7) . . ?
C21 C20 C19 121.7(6) . . ?
C20 C21 C22 117.3(6) . . ?
C20 C21 C24 123.0(7) . . ?
C22 C21 C24 119.7(7) . . ?
F17 C22 C21 121.0(6) . . ?
F17 C22 C23 116.9(6) . . ?
C21 C22 C23 122.1(6) . . ?
F18 C23 C18 120.4(6) . . ?
F18 C23 C22 119.7(6) . . ?
C18 C23 C22 119.9(6) . . ?
F19 C24 C21 113.3(7) . . ?
F19 C24 F20 106.5(7) . . ?
F19 C24 F21 107.3(6) . . ?
F20 C24 C21 111.2(6) . . ?
F20 C24 F21 106.6(7) . . ?
F21 C24 C21 111.5(6) . . ?
C26 C25 C30 114.4(6) . . ?
C26 C25 B1 125.1(6) . . ?
C30 C25 B1 120.5(6) . . ?
F22 C26 C25 120.9(6) . . ?
F22 C26 C27 115.0(6) . . ?
C25 C26 C27 124.1(6) . . ?
F23 C27 C26 121.2(6) . . ?
F23 C27 C28 119.8(6) . . ?
C26 C27 C28 119.0(6) . . ?
F24 C28 C27 119.2(6) . . ?
F24 C28 C29 121.3(6) . . ?
C29 C28 C27 119.4(6) . . ?
F25 C29 C28 120.4(6) . . ?
F25 C29 C30 120.4(6) . . ?
C28 C29 C30 119.1(6) . . ?
F26 C30 C25 119.7(6) . . ?
F26 C30 C29 116.4(6) . . ?
C29 C30 C25 123.9(6) . . ?
O1 B1 O3 109.0(5) . . ?
O1 B1 C25 109.2(5) . . ?
O2 B1 O1 109.9(5) . . ?
O2 B1 O3 110.8(5) . . ?
O2 B1 C25 110.3(5) . . ?
O3 B1 C25 107.5(5) . . ?
F6A C10A C7 111.2(13) . . ?
F7A C10A C7 115.0(14) . . ?
F7A C10A F6A 109.8(15) . . ?
F7A C10A F5A 106.0(14) . . ?
F5A C10A C7 115.5(13) . . ?
F5A C10A F6A 97.9(14) . . ?
F6B C10B C7 114.0(14) . . ?
F6B C10B F5B 105.4(14) . . ?
F6B C10B F7B 107.6(15) . . ?
F5B C10B C7 108.3(14) . . ?
F7B C10B C7 113.2(13) . . ?
F7B C10B F5B 107.9(14) . . ?

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 N1 C1 S1 -171.5(3) . . . . ?
Fe1 N1 C1 C2 2.7(7) . . . . ?
Fe1 N3 C3 S3 -160.0(4) . . . . ?
Fe1 N3 C3 C3 13.3(9) . . . 2_755 ?
S1 C1 C2 S2 -16.5(8) . . . . ?
S1 C1 C2 N2 164.8(4) . . . 2_755 ?
S1 C4 C5 F1 7.6(9) . . . . ?
S1 C4 C5 C6 -172.9(5) . . . . ?
S1 C4 C9 F4 -5.4(9) . . . . ?
S1 C4 C9 C8 171.9(6) . . . . ?
S2 C11 C12 F8 -1.0(8) . . . . ?
S2 C11 C12 C13 178.4(5) . . . . ?
S2 C11 C16 F11 2.5(9) . . . . ?
S2 C11 C16 C15 -179.6(5) . . . . ?
S3 C18 C19 F15 7.0(9) . . . . ?
S3 C18 C19 C20 -174.9(5) . . . . ?
S3 C18 C23 F18 -5.7(9) . . . . ?
S3 C18 C23 C22 174.5(5) . . . . ?
F1 C5 C6 F2 -1.6(9) . . . . ?
F1 C5 C6 C7 -179.1(6) . . . . ?
F2 C6 C7 C8 -178.1(6) . . . . ?
F2 C6 C7 C10A 3.8(12) . . . . ?
F2 C6 C7 C10B -3.4(14) . . . . ?
F3 C8 C9 F4 -0.7(10) . . . . ?
F3 C8 C9 C4 -178.0(6) . . . . ?
F8 C12 C13 F9 -0.3(9) . . . . ?
F8 C12 C13 C14 -178.6(6) . . . . ?
F9 C13 C14 C15 178.8(6) . . . . ?
F9 C13 C14 C17 -0.6(11) . . . . ?
F10 C15 C16 F11 -1.2(9) . . . . ?
F10 C15 C16 C11 -179.1(6) . . . . ?
F10 C15 C14 C13 -178.7(6) . . . . ?
F10 C15 C14 C17 0.7(9) . . . . ?
F15 C19 C20 F16 -0.9(9) . . . . ?
F15 C19 C20 C21 179.5(6) . . . . ?
F16 C20 C21 C22 179.1(6) . . . . ?
F16 C20 C21 C24 -1.0(10) . . . . ?
F17 C22 C23 F18 -1.1(10) . . . . ?
F17 C22 C23 C18 178.8(6) . . . . ?
F22 C26 C27 F23 -0.5(9) . . . . ?
F22 C26 C27 C28 179.9(6) . . . . ?
F23 C27 C28 F24 0.2(10) . . . . ?
F23 C27 C28 C29 -179.0(6) . . . . ?
F24 C28 C29 F25 -0.2(10) . . . . ?
F24 C28 C29 C30 -177.6(6) . . . . ?
F25 C29 C30 F26 -0.4(9) . . . . ?
F25 C29 C30 C25 179.1(6) . . . . ?
O1 N1 C1 S1 -2.1(8) . . . . ?
O1 N1 C1 C2 172.1(5) . . . . ?
O3 N3 C3 S3 2.7(9) . . . . ?
O3 N3 C3 C3 175.9(6) . . . 2_755 ?
N1 Fe1 N1 O1 -103.5(4) 2_755 . . . ?
N1 Fe1 N1 C1 65.0(4) 2_755 . . . ?
N1 Fe1 N2 O2 -171.2(5) 2_755 . . . ?
N1 Fe1 N2 O2 32.4(4) . . . . ?
N1 Fe1 N2 C2 -165.5(5) . . . 2_755 ?
N1 Fe1 N2 C2 -9.1(4) 2_755 . . 2_755 ?
N1 Fe1 N3 O3 -47.9(4) . . . . ?
N1 Fe1 N3 O3 115.2(4) 2_755 . . . ?
N1 Fe1 N3 C3 113.5(5) . . . . ?
N1 Fe1 N3 C3 -83.4(5) 2_755 . . . ?
N1 O1 B1 O2 57.0(6) . . . . ?
N1 O1 B1 O3 -64.6(6) . . . . ?
N1 O1 B1 C25 178.2(5) . . . . ?
N1 C1 C2 S2 169.0(4) . . . . ?
N1 C1 C2 N2 -9.8(7) . . . 2_755 ?
N2 Fe1 N1 O1 -165.4(5) 2_755 . . . ?
N2 Fe1 N1 O1 -43.4(4) . . . . ?
N2 Fe1 N1 C1 3.1(5) 2_755 . . . ?
N2 Fe1 N1 C1 125.0(5) . . . . ?
N2 Fe1 N2 O2 108.2(4) 2_755 . . . ?
N2 Fe1 N2 C2 -89.6(4) 2_755 . . 2_755 ?
N2 Fe1 N3 O3 -106.9(5) 2_755 . . . ?
N2 Fe1 N3 O3 40.2(4) . . . . ?
N2 Fe1 N3 C3 -158.5(5) . . . . ?
N2 Fe1 N3 C3 54.5(7) 2_755 . . . ?
N2 O2 B1 O1 -68.3(6) . . . . ?
N2 O2 B1 O3 52.2(7) . . . . ?
N2 O2 B1 C25 171.2(5) . . . . ?
N3 Fe1 N1 O1 41.6(4) . . . . ?
N3 Fe1 N1 O1 116.2(4) 2_755 . . . ?
N3 Fe1 N1 C1 -75.4(5) 2_755 . . . ?
N3 Fe1 N1 C1 -149.9(5) . . . . ?
N3 Fe1 N2 O2 -110.8(5) 2_755 . . . ?
N3 Fe1 N2 O2 -52.6(4) . . . . ?
N3 Fe1 N2 C2 51.3(7) 2_755 . . 2_755 ?
N3 Fe1 N2 C2 109.6(5) . . . 2_755 ?
N3 Fe1 N3 O3 -166.6(6) 2_755 . . . ?
N3 Fe1 N3 C3 -5.2(4) 2_755 . . . ?
N3 O3 B1 O1 58.0(6) . . . . ?
N3 O3 B1 O2 -63.1(6) . . . . ?
N3 O3 B1 C25 176.2(5) . . . . ?
C1 S1 C4 C5 -38.4(6) . . . . ?
C1 S1 C4 C9 149.1(5) . . . . ?
C2 S2 C11 C12 129.3(5) . . . . ?
C2 S2 C11 C16 -52.8(6) . . . . ?
C3 S3 C18 C19 -69.5(6) . . . . ?
C3 S3 C18 C23 116.4(6) . . . . ?
C4 S1 C1 N1 -46.1(6) . . . . ?
C4 S1 C1 C2 140.2(5) . . . . ?
C4 C5 C6 F2 178.9(6) . . . . ?
C4 C5 C6 C7 1.3(11) . . . . ?
C5 C4 C9 F4 -178.7(6) . . . . ?
C5 C4 C9 C8 -1.3(10) . . . . ?
C5 C6 C7 C8 -0.6(11) . . . . ?
C5 C6 C7 C10A -178.7(9) . . . . ?
C5 C6 C7 C10B 174.1(10) . . . . ?
C6 C7 C8 F3 179.1(6) . . . . ?
C6 C7 C8 C9 -1.1(11) . . . . ?
C6 C7 C10A F6A -59.5(16) . . . . ?
C6 C7 C10A F7A 174.9(12) . . . . ?
C6 C7 C10A F5A 50.9(15) . . . . ?
C6 C7 C10B F6B -100.9(15) . . . . ?
C6 C7 C10B F5B 16.0(18) . . . . ?
C6 C7 C10B F7B 135.7(12) . . . . ?
C7 C8 C9 F4 179.5(7) . . . . ?
C7 C8 C9 C4 2.1(11) . . . . ?
C8 C7 C10A F6A 122.6(13) . . . . ?
C8 C7 C10A F7A -3.0(19) . . . . ?
C8 C7 C10A F5A -127.0(12) . . . . ?
C8 C7 C10B F6B 73.9(14) . . . . ?
C8 C7 C10B F5B -169.2(10) . . . . ?
C8 C7 C10B F7B -49.5(16) . . . . ?
C9 C4 C5 F1 -179.9(6) . . . . ?
C9 C4 C5 C6 -0.3(10) . . . . ?
C11 S2 C2 N2 121.1(5) . . . 2_755 ?
C11 S2 C2 C1 -57.5(6) . . . . ?
C11 C12 C13 F9 -179.7(6) . . . . ?
C11 C12 C13 C14 1.9(10) . . . . ?
C12 C11 C16 F11 -179.5(5) . . . . ?
C12 C11 C16 C15 -1.5(10) . . . . ?
C12 C13 C14 C15 -2.9(10) . . . . ?
C12 C13 C14 C17 177.7(6) . . . . ?
C16 C11 C12 F8 -179.1(6) . . . . ?
C16 C11 C12 C13 0.4(9) . . . . ?
C16 C15 C14 C13 1.7(10) . . . . ?
C16 C15 C14 C17 -178.9(6) . . . . ?
F12 C17 C14 C13 -126.7(7) . . . . ?
F12 C17 C14 C15 53.9(8) . . . . ?
F13 C17 C14 C13 113.4(8) . . . . ?
F13 C17 C14 C15 -65.9(9) . . . . ?
F14 C17 C14 C13 -8.2(10) . . . . ?
F14 C17 C14 C15 172.5(6) . . . . ?
C14 C15 C16 F11 178.4(6) . . . . ?
C14 C15 C16 C11 0.5(10) . . . . ?
C18 S3 C3 N3 -14.3(8) . . . . ?
C18 S3 C3 C3 172.7(6) . . . 2_755 ?
C18 C19 C20 F16 -179.0(6) . . . . ?
C18 C19 C20 C21 1.3(10) . . . . ?
C19 C18 C23 F18 179.9(6) . . . . ?
C19 C18 C23 C22 0.1(10) . . . . ?
C19 C20 C21 C22 -1.3(10) . . . . ?
C19 C20 C21 C24 178.7(6) . . . . ?
C20 C21 C22 F17 -178.1(6) . . . . ?
C20 C21 C22 C23 0.7(10) . . . . ?
C20 C21 C24 F19 -18.6(10) . . . . ?
C20 C21 C24 F20 101.4(9) . . . . ?
C20 C21 C24 F21 -139.7(7) . . . . ?
C21 C22 C23 F18 -179.9(6) . . . . ?
C21 C22 C23 C18 -0.1(11) . . . . ?
C22 C21 C24 F19 161.4(6) . . . . ?
C22 C21 C24 F20 -78.6(9) . . . . ?
C22 C21 C24 F21 40.2(9) . . . . ?
C23 C18 C19 F15 -178.8(6) . . . . ?
C23 C18 C19 C20 -0.7(10) . . . . ?
C24 C21 C22 F17 1.9(10) . . . . ?
C24 C21 C22 C23 -179.3(6) . . . . ?
C25 C26 C27 F23 178.3(6) . . . . ?
C25 C26 C27 C28 -1.2(10) . . . . ?
C26 C25 C30 F26 -177.8(6) . . . . ?
C26 C25 C30 C29 2.7(10) . . . . ?
C26 C25 B1 O1 -135.3(6) . . . . ?
C26 C25 B1 O2 -14.4(9) . . . . ?
C26 C25 B1 O3 106.6(7) . . . . ?
C26 C27 C28 F24 179.8(6) . . . . ?
C26 C27 C28 C29 0.5(10) . . . . ?
C27 C28 C29 F25 179.1(6) . . . . ?
C27 C28 C29 C30 1.6(10) . . . . ?
C28 C29 C30 F26 177.1(6) . . . . ?
C28 C29 C30 C25 -3.4(11) . . . . ?
C30 C25 C26 F22 178.4(6) . . . . ?
C30 C25 C26 C27 -0.3(10) . . . . ?
C30 C25 B1 O1 45.4(8) . . . . ?
C30 C25 B1 O2 166.4(6) . . . . ?
C30 C25 B1 O3 -72.7(7) . . . . ?
B1 O1 N1 Fe1 5.3(6) . . . . ?
B1 O1 N1 C1 -163.3(5) . . . . ?
B1 O2 N2 Fe1 14.0(6) . . . . ?
B1 O2 N2 C2 -148.2(5) . . . 2_755 ?
B1 O3 N3 Fe1 6.6(6) . . . . ?
B1 O3 N3 C3 -155.0(5) . . . . ?
B1 C25 C26 F22 -0.8(10) . . . . ?
B1 C25 C26 C27 -179.6(6) . . . . ?
B1 C25 C30 F26 1.5(9) . . . . ?
B1 C25 C30 C29 -178.0(6) . . . . ?
C10A C7 C8 F3 -3.0(14) . . . . ?
C10A C7 C8 C9 176.8(10) . . . . ?
C10A C7 C10B F6B -129(5) . . . . ?
C10A C7 C10B F5B -12(4) . . . . ?
C10A C7 C10B F7B 108(5) . . . . ?
C10B C7 C8 F3 3.6(12) . . . . ?
C10B C7 C8 C9 -176.6(9) . . . . ?
C10B C7 C10A F6A 96(5) . . . . ?
C10B C7 C10A F7A -29(4) . . . . ?
C10B C7 C10A F5A -153(5) . . . . ?
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gz20
_database_code_depnum_ccdc_archive 'CCDC 1029384'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_audit_creation_date             2014-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'B2 C60 Co F53 N6 O6 S6'
_chemical_formula_sum            'C60 B2 Co F53 N6 O6 S6'
_chemical_formula_weight         2180.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   34.529(4)
_cell_length_b                   8.1068(11)
_cell_length_c                   28.045(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.062(3)
_cell_angle_gamma                90
_cell_volume                     6861.8(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3148
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24922
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.602
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5534
_reflns_number_total             6669
_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         1.933
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         6669
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+46.4465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained angles
 C17-C20-F12A
 fixed at 110 with sigma of 0.02
 C17-C20-C16B
 fixed at 110 with sigma of 0.02
 C17-C20-C16B
 fixed at 110 with sigma of 0.02
 C16B-C20-C17
 fixed at 110 with sigma of 0.02
 C16B-C20-C17
 fixed at 110 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(F11A) \\sim Ueq, Uanis(F11B) \\sim Ueq: with sigma of 0.007 and sigma for
terminal atoms of 0.007
Uiso(C16A) = Uiso(C16B)
Uanis(F10A) = Uanis(F11B) = Uanis(F12A)
Uanis(F12B) = Uanis(F10B) = Uanis(F11B)
3. Same fragment restrains
{C8, F3, F4, F5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C16A, F10A, F11A, F12A}
{C24, F17, F18, F19} sigma for 1-2: 0.02, 1-3: 0.04
as
{C16B, F10B, F11B, F12B}
4. Others
 Fixed Sof: C16A(0.5) F10A(0.5) F11A(0.5) F12A(0.5) C16B(0.5) F11B(0.5)
 F12B(0.5)
;
_atom_sites_solution_hydrogens   .
_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 0.5000 0.34540(7) 0.2500 0.01004(15) Uani 1 2 d S T P . .
S1 S 0.53711(3) -0.19692(11) 0.23238(4) 0.0244(2) Uani 1 1 d . . . . .
S2 S 0.63714(3) 0.54337(11) 0.34807(3) 0.01575(18) Uani 1 1 d . . . . .
S3 S 0.41679(3) 0.52971(11) 0.07938(3) 0.01543(18) Uani 1 1 d . . . . .
F1 F 0.47406(7) -0.1572(3) 0.11218(10) 0.0340(6) Uani 1 1 d . . . . .
F2 F 0.49318(9) -0.1462(3) 0.03106(10) 0.0403(6) Uani 1 1 d . . . . .
F6 F 0.64561(8) -0.1869(4) 0.16016(11) 0.0419(7) Uani 1 1 d . . . . .
F7 F 0.62555(8) -0.1975(3) 0.24019(9) 0.0352(6) Uani 1 1 d . . . . .
F8 F 0.62938(7) 0.1614(3) 0.34907(9) 0.0231(5) Uani 1 1 d . . . . .
F9 F 0.68427(8) -0.0546(3) 0.34382(10) 0.0313(5) Uani 1 1 d . . . . .
F13 F 0.76167(8) 0.3806(4) 0.31418(12) 0.0443(7) Uani 1 1 d . . . . .
F14 F 0.70674(8) 0.5974(3) 0.32068(11) 0.0334(6) Uani 1 1 d . . . . .
F15 F 0.43209(6) 0.1611(3) 0.09589(8) 0.0226(5) Uani 1 1 d . . . . .
F16 F 0.37269(7) -0.0798(3) 0.05034(9) 0.0290(5) Uani 1 1 d . . . . .
F20 F 0.26087(6) 0.3211(3) -0.04355(8) 0.0244(5) Uani 1 1 d . . . . .
F21 F 0.32018(7) 0.5583(3) 0.00244(8) 0.0218(4) Uani 1 1 d . . . . .
F22 F 0.51794(7) 0.4592(3) 0.06947(8) 0.0226(5) Uani 1 1 d . . . . .
F23 F 0.56369(8) 0.4358(3) 0.01673(8) 0.0287(5) Uani 1 1 d . . . . .
F24 F 0.64487(8) 0.2977(3) 0.06386(9) 0.0320(5) Uani 1 1 d . . . . .
F25 F 0.68034(7) 0.1718(3) 0.16754(10) 0.0329(6) Uani 1 1 d . . . . .
F26 F 0.63348(7) 0.1801(3) 0.22024(8) 0.0242(5) Uani 1 1 d . . . . .
O1 O 0.53722(7) 0.1501(3) 0.18806(9) 0.0139(5) Uani 1 1 d . . . . .
O2 O 0.57803(7) 0.3961(3) 0.23874(9) 0.0133(5) Uani 1 1 d . . . . .
O3 O 0.50762(7) 0.4303(3) 0.15408(9) 0.0140(5) Uani 1 1 d . . . . .
N1 N 0.51314(9) 0.1346(3) 0.21510(11) 0.0127(5) Uani 1 1 d . . . . .
N2 N 0.55988(9) 0.3978(3) 0.27234(11) 0.0119(5) Uani 1 1 d . . . . .
N3 N 0.48222(9) 0.4354(3) 0.17883(11) 0.0120(5) Uani 1 1 d . . . . .
C1 C 0.51186(11) -0.0092(4) 0.23379(13) 0.0141(7) Uani 1 1 d . . . . .
C2 C 0.54921(12) -0.1781(4) 0.17813(15) 0.0191(7) Uani 1 1 d . . . . .
C3 C 0.51650(12) -0.1659(4) 0.12413(16) 0.0231(8) Uani 1 1 d . . . . .
C4 C 0.52673(13) -0.1608(5) 0.08223(15) 0.0255(8) Uani 1 1 d . . . . .
C5 C 0.57030(14) -0.1713(5) 0.09298(16) 0.0259(8) Uani 1 1 d . . . . .
C6 C 0.60283(13) -0.1827(5) 0.14707(16) 0.0264(8) Uani 1 1 d . . . . .
C7 C 0.59267(12) -0.1873(5) 0.18903(15) 0.0222(8) Uani 1 1 d . . . . .
C8 C 0.58336(16) -0.1671(5) 0.04848(18) 0.0360(10) Uani 1 1 d D . . . .
F3 F 0.54984(10) -0.2010(4) -0.00064(10) 0.0475(7) Uani 1 1 d D . . . .
F4 F 0.61547(10) -0.2758(3) 0.05845(11) 0.0441(7) Uani 1 1 d D . . . .
F5 F 0.59841(13) -0.0178(3) 0.04491(13) 0.0592(9) Uani 1 1 d D . . . .
C9 C 0.58373(10) 0.4611(4) 0.32099(13) 0.0126(6) Uani 1 1 d . . . . .
C10 C 0.66636(11) 0.3865(4) 0.33471(13) 0.0164(7) Uani 1 1 d . . . . .
C11 C 0.66184(11) 0.2187(5) 0.34010(14) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.69028(12) 0.1049(5) 0.33675(14) 0.0213(8) Uani 1 1 d . . . . .
C13 C 0.72448(12) 0.1542(5) 0.32743(16) 0.0270(9) Uani 1 1 d . . . . .
C14 C 0.72892(12) 0.3232(5) 0.32190(16) 0.0269(9) Uani 1 1 d . . . . .
C15 C 0.70025(12) 0.4360(5) 0.32500(15) 0.0232(8) Uani 1 1 d . . . . .
C17 C 0.44045(11) 0.4723(4) 0.14842(13) 0.0130(6) Uani 1 1 d . . . . .
C18 C 0.37772(11) 0.3671(4) 0.05076(13) 0.0157(7) Uani 1 1 d . . . . .
C19 C 0.38998(11) 0.2018(5) 0.06136(13) 0.0176(7) Uani 1 1 d . . . . .
C20 C 0.35922(12) 0.0768(5) 0.03802(14) 0.0206(7) Uani 1 1 d . . . . .
C21 C 0.31464(11) 0.1116(5) 0.00246(14) 0.0193(7) Uani 1 1 d . . . . .
C22 C 0.30296(11) 0.2771(5) -0.00916(14) 0.0181(7) Uani 1 1 d . . . . .
C23 C 0.33362(11) 0.4020(4) 0.01451(13) 0.0169(7) Uani 1 1 d . . . . .
C24 C 0.28265(12) -0.0324(5) -0.02003(16) 0.0267(8) Uani 1 1 d D . . . .
F17 F 0.28555(8) -0.1274(3) 0.02071(10) 0.0364(6) Uani 1 1 d D . . . .
F18 F 0.29087(8) -0.1261(3) -0.05283(11) 0.0424(7) Uani 1 1 d D . . . .
F19 F 0.24049(7) 0.0173(3) -0.04863(9) 0.0281(5) Uani 1 1 d D . . . .
C25 C 0.57410(11) 0.3243(4) 0.14870(13) 0.0130(6) Uani 1 1 d . . . . .
C26 C 0.55793(11) 0.3869(4) 0.09607(14) 0.0162(7) Uani 1 1 d . . . . .
C27 C 0.58133(12) 0.3772(5) 0.06784(14) 0.0202(7) Uani 1 1 d . . . . .
C28 C 0.62268(12) 0.3068(5) 0.09170(15) 0.0219(8) Uani 1 1 d . . . . .
C29 C 0.64040(11) 0.2438(5) 0.14387(15) 0.0204(7) Uani 1 1 d . . . . .
C30 C 0.61570(11) 0.2513(4) 0.17052(13) 0.0168(7) Uani 1 1 d . . . . .
B1 B 0.54783(12) 0.3254(5) 0.18297(14) 0.0118(7) Uani 1 1 d . . . . .
C16A C 0.7596(3) 0.0502(13) 0.3270(4) 0.0329(14) Uiso 0.5 1 d D . . A 1
F10A F 0.7634(4) 0.1097(13) 0.2825(5) 0.1021(14) Uani 0.5 1 d D . . A 1
F11A F 0.79809(17) 0.0633(8) 0.3711(2) 0.0541(16) Uani 0.5 1 d D U . A 1
F12A F 0.7437(3) -0.1072(12) 0.3108(5) 0.1021(14) Uani 0.5 1 d D . . A 1
C16B C 0.7519(3) 0.0161(13) 0.3234(4) 0.0329(14) Uiso 0.5 1 d D . . A 2
F10B F 0.77841(17) 0.0647(6) 0.3028(3) 0.1021(14) Uani 1 1 d D . . A 2
F11B F 0.7671(3) -0.0873(11) 0.3633(5) 0.1021(14) Uani 0.5 1 d D U . A 2
F12B F 0.7278(3) -0.0918(12) 0.2831(5) 0.1021(14) Uani 0.5 1 d D . . 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 N1 2.125(3) . ?
Co1 N1 2.125(3) 2_655 ?
Co1 N2 1.894(3) . ?
Co1 N2 1.895(3) 2_655 ?
Co1 N3 1.924(3) . ?
Co1 N3 1.924(3) 2_655 ?
S1 C1 1.764(3) . ?
S1 C2 1.769(4) . ?
S2 C9 1.750(3) . ?
S2 C10 1.773(3) . ?
S3 C17 1.759(3) . ?
S3 C18 1.775(4) . ?
F1 C3 1.337(4) . ?
F2 C4 1.342(4) . ?
F6 C6 1.338(4) . ?
F7 C7 1.331(4) . ?
F8 C11 1.345(4) . ?
F9 C12 1.340(4) . ?
F13 C14 1.334(4) . ?
F14 C15 1.342(5) . ?
F15 C19 1.339(4) . ?
F16 C20 1.338(4) . ?
F20 C22 1.345(4) . ?
F21 C23 1.336(4) . ?
F22 C26 1.344(4) . ?
F23 C27 1.343(4) . ?
F24 C28 1.335(4) . ?
F25 C29 1.339(4) . ?
F26 C30 1.350(4) . ?
O1 N1 1.377(3) . ?
O1 B1 1.492(4) . ?
O2 N2 1.362(3) . ?
O2 B1 1.509(4) . ?
O3 N3 1.358(3) . ?
O3 B1 1.488(4) . ?
N1 C1 1.288(4) . ?
N2 C9 1.308(4) . ?
N3 C17 1.305(4) . ?
C1 C1 1.491(6) 2_655 ?
C2 C3 1.384(5) . ?
C2 C7 1.380(5) . ?
C3 C4 1.382(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.384(6) . ?
C5 C8 1.519(5) . ?
C6 C7 1.382(5) . ?
C8 F3 1.328(5) . ?
C8 F4 1.335(5) . ?
C8 F5 1.340(5) . ?
C9 C17 1.462(4) 2_655 ?
C10 C11 1.386(5) . ?
C10 C15 1.384(5) . ?
C11 C12 1.383(5) . ?
C12 C13 1.386(5) . ?
C13 C14 1.396(6) . ?
C13 C16A 1.481(12) . ?
C13 C16B 1.504(12) . ?
C14 C15 1.381(5) . ?
C17 C9 1.462(4) 2_655 ?
C18 C19 1.393(5) . ?
C18 C23 1.389(5) . ?
C19 C20 1.382(5) . ?
C20 C21 1.397(5) . ?
C21 C22 1.393(5) . ?
C21 C24 1.518(5) . ?
C22 C23 1.380(5) . ?
C24 F17 1.340(5) . ?
C24 F18 1.326(4) . ?
C24 F19 1.338(4) . ?
C25 C26 1.396(5) . ?
C25 C30 1.391(5) . ?
C25 B1 1.610(5) . ?
C26 C27 1.381(5) . ?
C27 C28 1.373(5) . ?
C28 C29 1.381(5) . ?
C29 C30 1.382(5) . ?
C16A F10A 1.405(13) . ?
C16A F11A 1.308(11) . ?
C16A F12A 1.376(13) . ?
C16B F10B 1.357(10) . ?
C16B F11B 1.288(12) . ?
C16B F12B 1.351(12) . ?

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 Co1 N1 72.94(14) 2_655 . ?
N2 Co1 N1 118.09(11) . 2_655 ?
N2 Co1 N1 83.68(11) . . ?
N2 Co1 N1 118.10(11) 2_655 . ?
N2 Co1 N1 83.68(11) 2_655 2_655 ?
N2 Co1 N2 154.07(17) . 2_655 ?
N2 Co1 N3 90.29(11) . . ?
N2 Co1 N3 79.92(11) . 2_655 ?
N2 Co1 N3 90.29(11) 2_655 2_655 ?
N2 Co1 N3 79.91(11) 2_655 . ?
N3 Co1 N1 138.65(11) . 2_655 ?
N3 Co1 N1 81.89(11) . . ?
N3 Co1 N1 81.89(11) 2_655 2_655 ?
N3 Co1 N1 138.66(11) 2_655 . ?
N3 Co1 N3 135.44(16) 2_655 . ?
C1 S1 C2 105.69(16) . . ?
C9 S2 C10 102.87(16) . . ?
C17 S3 C18 98.39(15) . . ?
N1 O1 B1 112.4(2) . . ?
N2 O2 B1 113.7(2) . . ?
N3 O3 B1 113.7(2) . . ?
O1 N1 Co1 120.12(19) . . ?
C1 N1 Co1 118.9(2) . . ?
C1 N1 O1 117.1(3) . . ?
O2 N2 Co1 124.33(19) . . ?
C9 N2 Co1 117.8(2) . . ?
C9 N2 O2 117.2(3) . . ?
O3 N3 Co1 124.0(2) . . ?
C17 N3 Co1 117.4(2) . . ?
C17 N3 O3 117.1(3) . . ?
N1 C1 S1 131.1(2) . . ?
N1 C1 C1 112.68(19) . 2_655 ?
C1 C1 S1 115.96(13) 2_655 . ?
C3 C2 S1 122.6(3) . . ?
C7 C2 S1 119.4(3) . . ?
C7 C2 C3 117.9(3) . . ?
F1 C3 C2 119.4(3) . . ?
F1 C3 C4 119.1(3) . . ?
C4 C3 C2 121.5(3) . . ?
F2 C4 C3 117.9(4) . . ?
F2 C4 C5 121.3(4) . . ?
C3 C4 C5 120.8(4) . . ?
C4 C5 C8 122.9(4) . . ?
C6 C5 C4 117.4(3) . . ?
C6 C5 C8 119.7(4) . . ?
F6 C6 C5 120.1(3) . . ?
F6 C6 C7 117.9(4) . . ?
C7 C6 C5 121.9(4) . . ?
F7 C7 C2 120.6(3) . . ?
F7 C7 C6 118.9(3) . . ?
C2 C7 C6 120.5(4) . . ?
F3 C8 C5 113.0(4) . . ?
F3 C8 F4 107.3(3) . . ?
F3 C8 F5 106.5(4) . . ?
F4 C8 C5 111.1(4) . . ?
F4 C8 F5 107.4(4) . . ?
F5 C8 C5 111.2(3) . . ?
N2 C9 S2 126.8(2) . . ?
N2 C9 C17 112.7(3) . 2_655 ?
C17 C9 S2 120.2(2) 2_655 . ?
C11 C10 S2 125.1(3) . . ?
C15 C10 S2 117.1(3) . . ?
C15 C10 C11 117.2(3) . . ?
F8 C11 C10 120.5(3) . . ?
F8 C11 C12 117.8(3) . . ?
C12 C11 C10 121.7(3) . . ?
F9 C12 C11 117.9(3) . . ?
F9 C12 C13 120.9(3) . . ?
C11 C12 C13 121.2(4) . . ?
C12 C13 C14 117.0(3) . . ?
C12 C13 C16A 127.8(5) . . ?
C12 C13 C16B 115.1(5) . . ?
C14 C13 C16A 115.1(5) . . ?
C14 C13 C16B 127.9(5) . . ?
F13 C14 C13 120.5(4) . . ?
F13 C14 C15 118.0(4) . . ?
C15 C14 C13 121.5(3) . . ?
F14 C15 C10 119.7(3) . . ?
F14 C15 C14 118.9(3) . . ?
C14 C15 C10 121.4(4) . . ?
N3 C17 S3 123.7(2) . . ?
N3 C17 C9 111.5(3) . 2_655 ?
C9 C17 S3 124.7(2) 2_655 . ?
C19 C18 S3 122.2(3) . . ?
C23 C18 S3 120.2(3) . . ?
C23 C18 C19 117.6(3) . . ?
F15 C19 C18 120.1(3) . . ?
F15 C19 C20 118.4(3) . . ?
C20 C19 C18 121.4(3) . . ?
F16 C20 C19 118.9(3) . . ?
F16 C20 C21 120.0(3) . . ?
C19 C20 C21 121.1(3) . . ?
C20 C21 C24 117.9(3) . . ?
C22 C21 C20 117.1(3) . . ?
C22 C21 C24 125.0(3) . . ?
F20 C22 C21 120.9(3) . . ?
F20 C22 C23 117.3(3) . . ?
C23 C22 C21 121.8(3) . . ?
F21 C23 C18 120.1(3) . . ?
F21 C23 C22 118.9(3) . . ?
C22 C23 C18 121.0(3) . . ?
F17 C24 C21 110.5(3) . . ?
F18 C24 C21 111.8(3) . . ?
F18 C24 F17 108.1(3) . . ?
F18 C24 F19 107.1(3) . . ?
F19 C24 C21 112.2(3) . . ?
F19 C24 F17 107.0(3) . . ?
C26 C25 B1 125.2(3) . . ?
C30 C25 C26 114.7(3) . . ?
C30 C25 B1 120.0(3) . . ?
F22 C26 C25 121.4(3) . . ?
F22 C26 C27 115.9(3) . . ?
C27 C26 C25 122.7(3) . . ?
F23 C27 C26 120.2(3) . . ?
F23 C27 C28 119.5(3) . . ?
C28 C27 C26 120.3(3) . . ?
F24 C28 C27 119.6(3) . . ?
F24 C28 C29 121.0(3) . . ?
C27 C28 C29 119.4(3) . . ?
F25 C29 C28 120.4(3) . . ?
F25 C29 C30 120.6(3) . . ?
C28 C29 C30 119.0(3) . . ?
F26 C30 C25 119.4(3) . . ?
F26 C30 C29 116.7(3) . . ?
C29 C30 C25 123.9(3) . . ?
O1 B1 O2 109.9(3) . . ?
O1 B1 C25 106.7(3) . . ?
O2 B1 C25 108.4(3) . . ?
O3 B1 O1 112.9(3) . . ?
O3 B1 O2 109.9(3) . . ?
O3 B1 C25 109.0(3) . . ?
F10A C16A C13 104.1(8) . . ?
F11A C16A C13 114.0(8) . . ?
F11A C16A F10A 108.7(9) . . ?
F11A C16A F12A 116.5(10) . . ?
F12A C16A C13 109.5(8) . . ?
F12A C16A F10A 102.7(10) . . ?
F10B C16B C13 113.3(7) . . ?
F11B C16B C13 115.2(8) . . ?
F11B C16B F10B 118.9(9) . . ?
F11B C16B F12B 97.5(10) . . ?
F12B C16B C13 113.0(8) . . ?
F12B C16B F10B 95.7(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
Co1 N1 C1 S1 -156.4(2) . . . . ?
Co1 N1 C1 C1 17.3(5) . . . 2_655 ?
Co1 N2 C9 S2 -171.48(18) . . . . ?
Co1 N2 C9 C17 3.1(4) . . . 2_655 ?
Co1 N3 C17 S3 -171.29(17) . . . . ?
Co1 N3 C17 C9 9.1(4) . . . 2_655 ?
S1 C2 C3 F1 4.5(5) . . . . ?
S1 C2 C3 C4 -176.2(3) . . . . ?
S1 C2 C7 F7 -5.2(5) . . . . ?
S1 C2 C7 C6 176.2(3) . . . . ?
S2 C10 C11 F8 9.4(5) . . . . ?
S2 C10 C11 C12 -170.3(3) . . . . ?
S2 C10 C15 F14 -6.6(5) . . . . ?
S2 C10 C15 C14 170.7(3) . . . . ?
S3 C18 C19 F15 2.8(5) . . . . ?
S3 C18 C19 C20 -178.9(3) . . . . ?
S3 C18 C23 F21 -2.2(4) . . . . ?
S3 C18 C23 C22 178.4(3) . . . . ?
F1 C3 C4 F2 0.4(5) . . . . ?
F1 C3 C4 C5 -179.3(3) . . . . ?
F2 C4 C5 C6 178.7(3) . . . . ?
F2 C4 C5 C8 0.0(6) . . . . ?
F6 C6 C7 F7 -0.7(6) . . . . ?
F6 C6 C7 C2 177.9(3) . . . . ?
F8 C11 C12 F9 -1.4(5) . . . . ?
F8 C11 C12 C13 179.8(3) . . . . ?
F9 C12 C13 C14 -178.4(3) . . . . ?
F9 C12 C13 C16A -3.9(7) . . . . ?
F9 C12 C13 C16B 2.7(7) . . . . ?
F13 C14 C15 F14 -0.6(6) . . . . ?
F13 C14 C15 C10 -177.9(3) . . . . ?
F15 C19 C20 F16 -0.6(5) . . . . ?
F15 C19 C20 C21 178.8(3) . . . . ?
F16 C20 C21 C22 -179.2(3) . . . . ?
F16 C20 C21 C24 1.4(5) . . . . ?
F20 C22 C23 F21 0.2(5) . . . . ?
F20 C22 C23 C18 179.6(3) . . . . ?
F22 C26 C27 F23 -0.9(5) . . . . ?
F22 C26 C27 C28 179.5(3) . . . . ?
F23 C27 C28 F24 0.2(5) . . . . ?
F23 C27 C28 C29 -178.8(3) . . . . ?
F24 C28 C29 F25 -0.2(6) . . . . ?
F24 C28 C29 C30 -178.0(3) . . . . ?
F25 C29 C30 F26 -1.4(5) . . . . ?
F25 C29 C30 C25 179.8(3) . . . . ?
O1 N1 C1 S1 1.5(5) . . . . ?
O1 N1 C1 C1 175.2(3) . . . 2_655 ?
O2 N2 C9 S2 -0.5(4) . . . . ?
O2 N2 C9 C17 174.1(3) . . . 2_655 ?
O3 N3 C17 S3 -4.8(4) . . . . ?
O3 N3 C17 C9 175.6(3) . . . 2_655 ?
N1 Co1 N2 O2 49.1(2) . . . . ?
N1 Co1 N2 O2 115.9(2) 2_655 . . . ?
N1 Co1 N2 C9 -73.8(3) 2_655 . . . ?
N1 Co1 N2 C9 -140.6(3) . . . . ?
N1 O1 B1 O2 64.9(3) . . . . ?
N1 O1 B1 O3 -58.1(3) . . . . ?
N1 O1 B1 C25 -177.8(2) . . . . ?
N2 Co1 N2 O2 -99.8(2) 2_655 . . . ?
N2 Co1 N2 C9 70.5(2) 2_655 . . . ?
N2 O2 B1 O1 -61.5(3) . . . . ?
N2 O2 B1 O3 63.3(3) . . . . ?
N2 O2 B1 C25 -177.8(2) . . . . ?
N3 Co1 N2 O2 -169.0(3) 2_655 . . . ?
N3 Co1 N2 O2 -32.8(2) . . . . ?
N3 Co1 N2 C9 1.3(2) 2_655 . . . ?
N3 Co1 N2 C9 137.5(3) . . . . ?
N3 O3 B1 O1 59.7(3) . . . . ?
N3 O3 B1 O2 -63.4(3) . . . . ?
N3 O3 B1 C25 178.0(2) . . . . ?
C1 S1 C2 C3 -65.8(3) . . . . ?
C1 S1 C2 C7 118.9(3) . . . . ?
C2 S1 C1 N1 -21.6(4) . . . . ?
C2 S1 C1 C1 164.9(3) . . . 2_655 ?
C2 C3 C4 F2 -178.9(3) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C3 C2 C7 F7 179.3(3) . . . . ?
C3 C2 C7 C6 0.7(5) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C3 C4 C5 C8 179.7(4) . . . . ?
C4 C5 C6 F6 -177.5(4) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C4 C5 C8 F3 -18.6(5) . . . . ?
C4 C5 C8 F4 -139.2(4) . . . . ?
C4 C5 C8 F5 101.1(5) . . . . ?
C5 C6 C7 F7 -179.7(4) . . . . ?
C5 C6 C7 C2 -1.0(6) . . . . ?
C6 C5 C8 F3 162.8(4) . . . . ?
C6 C5 C8 F4 42.1(5) . . . . ?
C6 C5 C8 F5 -77.5(5) . . . . ?
C7 C2 C3 F1 179.8(3) . . . . ?
C7 C2 C3 C4 -0.9(5) . . . . ?
C8 C5 C6 F6 1.2(6) . . . . ?
C8 C5 C6 C7 -179.8(4) . . . . ?
C9 S2 C10 C11 -40.6(3) . . . . ?
C9 S2 C10 C15 148.2(3) . . . . ?
C10 S2 C9 N2 -50.1(3) . . . . ?
C10 S2 C9 C17 135.7(3) . . . 2_655 ?
C10 C11 C12 F9 178.3(3) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C10 C15 F14 -178.5(3) . . . . ?
C11 C10 C15 C14 -1.3(5) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C11 C12 C13 C16A 174.8(6) . . . . ?
C11 C12 C13 C16B -178.5(5) . . . . ?
C12 C13 C14 F13 178.4(3) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C12 C13 C16A F10A 138.6(8) . . . . ?
C12 C13 C16A F11A -103.1(8) . . . . ?
C12 C13 C16A F12A 29.4(11) . . . . ?
C12 C13 C16B F10B 166.5(6) . . . . ?
C12 C13 C16B F11B -51.9(10) . . . . ?
C12 C13 C16B F12B 59.1(10) . . . . ?
C13 C14 C15 F14 178.4(4) . . . . ?
C13 C14 C15 C10 1.2(6) . . . . ?
C14 C13 C16A F10A -46.8(9) . . . . ?
C14 C13 C16A F11A 71.5(9) . . . . ?
C14 C13 C16A F12A -156.0(8) . . . . ?
C14 C13 C16B F10B -12.2(11) . . . . ?
C14 C13 C16B F11B 129.4(8) . . . . ?
C14 C13 C16B F12B -119.6(8) . . . . ?
C15 C10 C11 F8 -179.4(3) . . . . ?
C15 C10 C11 C12 0.9(5) . . . . ?
C17 S3 C18 C19 -53.6(3) . . . . ?
C17 S3 C18 C23 129.5(3) . . . . ?
C18 S3 C17 N3 119.1(3) . . . . ?
C18 S3 C17 C9 -61.4(3) . . . 2_655 ?
C18 C19 C20 F16 -178.9(3) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C18 C23 F21 -179.3(3) . . . . ?
C19 C18 C23 C22 1.4(5) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C19 C20 C21 C24 -178.0(3) . . . . ?
C20 C21 C22 F20 179.1(3) . . . . ?
C20 C21 C22 C23 -1.9(5) . . . . ?
C20 C21 C24 F17 53.9(4) . . . . ?
C20 C21 C24 F18 -66.5(4) . . . . ?
C20 C21 C24 F19 173.2(3) . . . . ?
C21 C22 C23 F21 -178.8(3) . . . . ?
C21 C22 C23 C18 0.6(5) . . . . ?
C22 C21 C24 F17 -125.5(4) . . . . ?
C22 C21 C24 F18 114.2(4) . . . . ?
C22 C21 C24 F19 -6.1(5) . . . . ?
C23 C18 C19 F15 179.8(3) . . . . ?
C23 C18 C19 C20 -1.9(5) . . . . ?
C24 C21 C22 F20 -1.6(5) . . . . ?
C24 C21 C22 C23 177.4(3) . . . . ?
C25 C26 C27 F23 178.3(3) . . . . ?
C25 C26 C27 C28 -1.3(6) . . . . ?
C26 C25 C30 F26 -177.0(3) . . . . ?
C26 C25 C30 C29 1.8(5) . . . . ?
C26 C25 B1 O1 111.9(3) . . . . ?
C26 C25 B1 O2 -129.8(3) . . . . ?
C26 C25 B1 O3 -10.3(4) . . . . ?
C26 C27 C28 F24 179.8(3) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
C27 C28 C29 F25 178.8(3) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C28 C29 C30 F26 176.5(3) . . . . ?
C28 C29 C30 C25 -2.3(6) . . . . ?
C30 C25 C26 F22 179.2(3) . . . . ?
C30 C25 C26 C27 0.0(5) . . . . ?
C30 C25 B1 O1 -65.6(4) . . . . ?
C30 C25 B1 O2 52.7(4) . . . . ?
C30 C25 B1 O3 172.2(3) . . . . ?
B1 O1 N1 Co1 -5.2(3) . . . . ?
B1 O1 N1 C1 -162.8(3) . . . . ?
B1 O2 N2 Co1 -8.0(3) . . . . ?
B1 O2 N2 C9 -178.4(3) . . . . ?
B1 O3 N3 Co1 9.1(3) . . . . ?
B1 O3 N3 C17 -156.4(3) . . . . ?
B1 C25 C26 F22 1.6(5) . . . . ?
B1 C25 C26 C27 -177.6(3) . . . . ?
B1 C25 C30 F26 0.8(5) . . . . ?
B1 C25 C30 C29 179.6(3) . . . . ?
C16A C13 C14 F13 3.1(7) . . . . ?
C16A C13 C14 C15 -175.9(5) . . . . ?
C16A C13 C16B F10B -36(2) . . . . ?
C16A C13 C16B F11B 106(3) . . . . ?
C16A C13 C16B F12B -143(3) . . . . ?
C16B C13 C14 F13 -3.0(8) . . . . ?
C16B C13 C14 C15 178.0(6) . . . . ?
C16B C13 C16A F10A 113(3) . . . . ?
C16B C13 C16A F11A -129(3) . . . . ?
C16B C13 C16A F12A 4(2) . . . . ?

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

data_gz23
_database_code_depnum_ccdc_archive 'CCDC 1029385'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_audit_creation_date             2014-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'B2 C96 Co3 F70 N12 O12 S12'
_chemical_formula_sum            'C96 B2 Co3 F70 N12 O12 S12'
_chemical_formula_weight         3426.21
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   13.3364(13)
_cell_length_b                   14.2292(13)
_cell_length_c                   16.1096(16)
_cell_angle_alpha                74.782(2)
_cell_angle_beta                 80.604(3)
_cell_angle_gamma                77.766(3)
_cell_volume                     2864.0(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    979
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.9366
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Shelcrik, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1669
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.2098
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28736
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.752
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5945
_reflns_number_total             13800
_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         1.108
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         13800
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.009
_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)+(0.0200P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of
0.008 and sigma for terminal atoms of 0.008
Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18)
Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12)
2.a Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12), C13(C14,C15,C16,C17,C18), C19(C20,C21,C22,C23,C24),
 C25(C26,C27,C28,C29,C30), C31(C32,C33,C34,C35,C36), C37(C38,C39,C40,C41,C42),
 C43(C44,C45,C46,C47,C48)
;
_atom_sites_solution_hydrogens   .
_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 0.5000 0.0000 0.5000 0.0196(3) Uani 1 2 d S T P . .
Co2 Co 0.61703(6) -0.14510(6) 0.68397(5) 0.01794(19) Uani 1 1 d . . . . .
O1 O 0.7581(3) -0.1730(3) 0.8092(2) 0.0225(9) Uani 1 1 d . . . . .
O2 O 0.6541(3) -0.0561(3) 0.5018(2) 0.0216(9) Uani 1 1 d . . . . .
O3 O 0.7470(3) -0.3246(3) 0.7675(2) 0.0221(9) Uani 1 1 d . . . . .
O4 O 0.4620(3) -0.1328(3) 0.5756(2) 0.0217(9) Uani 1 1 d . . . . .
O5 O 0.6050(3) -0.2538(3) 0.8624(2) 0.0214(9) Uani 1 1 d . . . . .
O6 O 0.4976(3) 0.0442(3) 0.6146(2) 0.0234(9) Uani 1 1 d . . . . .
N1 N 0.7299(3) -0.1218(3) 0.7299(3) 0.0201(11) Uani 1 1 d . . . . .
N2 N 0.6883(3) -0.0801(3) 0.5775(3) 0.0198(11) Uani 1 1 d . . . . .
N3 N 0.6833(3) -0.2813(3) 0.7033(3) 0.0204(11) Uani 1 1 d . . . . .
N4 N 0.5340(3) -0.1898(3) 0.6209(3) 0.0194(11) Uani 1 1 d . . . . .
N5 N 0.5556(3) -0.1782(3) 0.8015(3) 0.0172(10) Uani 1 1 d . . . . .
N6 N 0.5161(3) -0.0272(3) 0.6832(3) 0.0185(11) Uani 1 1 d . . . . .
S1 S 0.92011(11) -0.06690(13) 0.69257(10) 0.0294(4) Uani 1 1 d . . . . .
S2 S 0.83071(12) 0.03926(12) 0.50783(10) 0.0292(4) Uani 1 1 d . . . . .
S3 S 0.67205(12) -0.46598(12) 0.68495(11) 0.0300(4) Uani 1 1 d . . . . .
S4 S 0.51223(12) -0.33685(12) 0.55167(10) 0.0305(4) Uani 1 1 d . . . . .
S5 S 0.42952(12) -0.11007(12) 0.93272(10) 0.0309(4) Uani 1 1 d . . . . .
S6 S 0.35047(11) 0.06563(11) 0.77438(10) 0.0283(4) Uani 1 1 d . . . . .
F1 F 0.9999(3) -0.1980(3) 0.8545(3) 0.0756(15) Uani 1 1 d . . . . .
F2 F 0.9719(4) -0.1561(4) 1.0127(3) 0.114(2) Uani 1 1 d . U . . .
F3 F 0.8540(4) 0.0147(5) 1.0372(3) 0.117(2) Uani 1 1 d . U . . .
F4 F 0.7627(4) 0.1475(4) 0.9052(4) 0.1039(19) Uani 1 1 d . U . . .
F5 F 0.7913(3) 0.1086(3) 0.7473(3) 0.0611(12) Uani 1 1 d . . . . .
F6 F 0.7772(3) 0.1282(3) 0.3294(2) 0.0451(10) Uani 1 1 d . . . . .
F7 F 0.8359(3) 0.0523(3) 0.1907(2) 0.0567(12) Uani 1 1 d . . . . .
F8 F 0.9400(3) -0.1354(4) 0.2074(3) 0.0713(14) Uani 1 1 d . . . . .
F9 F 0.9875(3) -0.2474(3) 0.3659(3) 0.0630(13) Uani 1 1 d . . . . .
F10 F 0.9341(3) -0.1701(3) 0.5062(2) 0.0414(10) Uani 1 1 d . . . . .
F11 F 0.8384(3) -0.3788(3) 0.5556(2) 0.0447(10) Uani 1 1 d . . . . .
F12 F 1.0444(3) -0.4427(3) 0.5545(3) 0.0588(12) Uani 1 1 d . . . . .
F13 F 1.1199(3) -0.5899(3) 0.6852(3) 0.0643(13) Uani 1 1 d . . . . .
F14 F 0.9883(3) -0.6762(3) 0.8178(3) 0.0636(13) Uani 1 1 d . . . . .
F15 F 0.7831(3) -0.6169(3) 0.8168(2) 0.0442(10) Uani 1 1 d . . . . .
F16 F 0.4127(3) -0.3785(3) 0.7383(2) 0.0474(11) Uani 1 1 d . . . . .
F17 F 0.2105(3) -0.3716(3) 0.7921(3) 0.0634(13) Uani 1 1 d . . . . .
F18 F 0.0707(3) -0.3200(4) 0.6760(3) 0.0702(14) Uani 1 1 d . . . . .
F19 F 0.1360(3) -0.2705(3) 0.5035(3) 0.0655(13) Uani 1 1 d . . . . .
F20 F 0.3361(3) -0.2710(3) 0.4484(2) 0.0525(11) Uani 1 1 d . . . . .
F21 F 0.5304(3) -0.2395(3) 1.0847(2) 0.0474(11) Uani 1 1 d . . . . .
F22 F 0.5165(3) -0.4290(3) 1.1622(2) 0.0572(12) Uani 1 1 d . . . . .
F23 F 0.4075(3) -0.5283(3) 1.0959(2) 0.0554(12) Uani 1 1 d . . . . .
F24 F 0.3165(3) -0.4371(3) 0.9504(3) 0.0615(13) Uani 1 1 d . . . . .
F25 F 0.3263(3) -0.2455(3) 0.8740(2) 0.0468(11) Uani 1 1 d . . . . .
F26 F 0.2552(2) 0.2402(3) 0.6526(2) 0.0397(10) Uani 1 1 d . . . . .
F27 F 0.3169(3) 0.4180(3) 0.5934(2) 0.0487(11) Uani 1 1 d . . . . .
F28 F 0.4968(3) 0.4417(3) 0.6338(3) 0.0559(12) Uani 1 1 d . . . . .
F29 F 0.6153(3) 0.2909(3) 0.7356(3) 0.0539(12) Uani 1 1 d . . . . .
F30 F 0.5524(3) 0.1149(3) 0.7987(2) 0.0409(10) Uani 1 1 d . . . . .
F31 F 0.7100(3) -0.1849(2) 0.9828(2) 0.0345(9) Uani 1 1 d . . . . .
F32 F 0.7862(3) -0.2725(3) 1.1328(2) 0.0494(11) Uani 1 1 d . . . . .
F33 F 0.8927(3) -0.4624(3) 1.1593(2) 0.0503(11) Uani 1 1 d . . . . .
F34 F 0.9175(3) -0.5633(3) 1.0331(2) 0.0403(10) Uani 1 1 d . . . . .
F35 F 0.8412(3) -0.4777(2) 0.8833(2) 0.0378(9) Uani 1 1 d . . . . .
C1 C 0.7972(4) -0.0781(4) 0.6748(4) 0.0199(13) Uani 1 1 d . . . . .
C2 C 0.7673(4) -0.0444(4) 0.5882(3) 0.0196(13) Uani 1 1 d . . . . .
C3 C 0.6445(4) -0.3374(4) 0.6701(3) 0.0212(13) Uani 1 1 d . . . . .
C4 C 0.5625(4) -0.2825(4) 0.6173(3) 0.0218(13) Uani 1 1 d . . . . .
C5 C 0.4859(4) -0.1118(4) 0.8262(3) 0.0184(13) Uani 1 1 d . . . . .
C6 C 0.4570(4) -0.0263(4) 0.7569(4) 0.0206(13) Uani 1 1 d . . . . .
C7 C 0.8953(4) -0.0460(4) 0.7978(2) 0.0529(9) Uani 1 1 d . . . . .
C8 C 0.9418(3) -0.1136(3) 0.8660(3) 0.0529(9) Uani 1 1 d G . . . .
C9 C 0.9276(4) -0.0929(4) 0.9472(3) 0.0529(9) Uani 1 1 d G . . . .
C10 C 0.8668(4) -0.0045(4) 0.9602(2) 0.0529(9) Uani 1 1 d G . . . .
C11 C 0.8203(3) 0.0631(3) 0.8920(3) 0.0529(9) Uani 1 1 d G . . . .
C12 C 0.8346(4) 0.0424(4) 0.8108(3) 0.0529(9) Uani 1 1 d G . . . .
C13 C 0.8546(3) -0.0191(3) 0.4210(2) 0.0355(7) Uani 1 1 d . . . . .
C14 C 0.8300(3) 0.0376(2) 0.3401(3) 0.0355(7) Uani 1 1 d G . . . .
C15 C 0.8591(3) -0.0022(3) 0.26786(19) 0.0355(7) Uani 1 1 d G . . . .
C16 C 0.9129(3) -0.0986(3) 0.2765(2) 0.0355(7) Uani 1 1 d G . . . .
C17 C 0.9375(3) -0.1553(2) 0.3574(3) 0.0355(7) Uani 1 1 d G . . . .
C18 C 0.9083(3) -0.1155(3) 0.42965(19) 0.0355(7) Uani 1 1 d G . . . .
C19 C 0.8064(2) -0.4949(3) 0.6871(3) 0.0275(15) Uani 1 1 d . . . . .
C20 C 0.8735(3) -0.4506(3) 0.6200(2) 0.0333(16) Uani 1 1 d G . . . .
C21 C 0.9795(3) -0.4828(3) 0.6194(3) 0.0405(18) Uani 1 1 d G . . . .
C22 C 1.0184(2) -0.5593(3) 0.6859(3) 0.0446(19) Uani 1 1 d G . . . .
C23 C 0.9513(3) -0.6036(3) 0.7530(3) 0.0409(18) Uani 1 1 d G . . . .
C24 C 0.8453(3) -0.5714(3) 0.7536(2) 0.0350(16) Uani 1 1 d G . . . .
C25 C 0.3792(2) -0.3242(3) 0.5920(3) 0.0324(16) Uani 1 1 d . . . . .
C26 C 0.3467(3) -0.3505(3) 0.6801(2) 0.0341(16) Uani 1 1 d G . . . .
C27 C 0.2425(3) -0.3497(4) 0.7087(2) 0.047(2) Uani 1 1 d G . . . .
C28 C 0.1707(2) -0.3225(4) 0.6492(3) 0.0453(19) Uani 1 1 d G . . . .
C29 C 0.2033(3) -0.2962(3) 0.5611(3) 0.045(2) Uani 1 1 d G . . . .
C30 C 0.3075(3) -0.2970(3) 0.5325(2) 0.0366(17) Uani 1 1 d G . . . .
C31 C 0.4276(3) -0.2380(2) 0.9779(2) 0.0281(15) Uani 1 1 d . . . . .
C32 C 0.4764(3) -0.2851(3) 1.0516(2) 0.0315(16) Uani 1 1 d G . . . .
C33 C 0.4696(3) -0.3831(3) 1.0917(2) 0.0372(17) Uani 1 1 d G . . . .
C34 C 0.4140(3) -0.4340(2) 1.0581(3) 0.0396(18) Uani 1 1 d G . . . .
C35 C 0.3651(3) -0.3869(3) 0.9844(3) 0.0385(17) Uani 1 1 d G . . . .
C36 C 0.3720(3) -0.2889(3) 0.9443(2) 0.0322(16) Uani 1 1 d G . . . .
C37 C 0.4023(3) 0.1740(2) 0.7272(3) 0.0244(14) Uani 1 1 d . . . . .
C38 C 0.3418(2) 0.2516(3) 0.6751(3) 0.0304(15) Uani 1 1 d G . . . .
C39 C 0.3736(3) 0.3427(2) 0.6439(2) 0.0345(16) Uani 1 1 d G . . . .
C40 C 0.4659(3) 0.3560(2) 0.6647(3) 0.0354(17) Uani 1 1 d G . . . .
C41 C 0.5264(3) 0.2783(3) 0.7168(3) 0.0365(17) Uani 1 1 d G . . . .
C42 C 0.4946(3) 0.1873(3) 0.7480(2) 0.0302(15) Uani 1 1 d G . . . .
C43 C 0.7718(3) -0.3282(3) 0.92799(19) 0.0231(14) Uani 1 1 d . . . . .
C44 C 0.7583(3) -0.2767(2) 0.9925(2) 0.0262(15) Uani 1 1 d G . . . .
C45 C 0.7985(3) -0.3219(3) 1.0705(2) 0.0327(16) Uani 1 1 d G . . . .
C46 C 0.8522(3) -0.4187(3) 1.08410(19) 0.0325(16) Uani 1 1 d G . . . .
C47 C 0.8657(3) -0.4702(2) 1.0196(3) 0.0308(16) Uani 1 1 d G . . . .
C48 C 0.8255(3) -0.4250(3) 0.9416(2) 0.0255(14) Uani 1 1 d G . . . .
B1 B 0.7203(5) -0.2704(5) 0.8388(4) 0.0233(16) 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 O2 2.042(3) 2_656 ?
Co1 O2 2.042(3) . ?
Co1 O4 2.075(4) 2_656 ?
Co1 O4 2.075(4) . ?
Co1 O6 2.094(4) . ?
Co1 O6 2.094(4) 2_656 ?
Co2 N1 1.905(4) . ?
Co2 N2 1.926(4) . ?
Co2 N3 1.918(5) . ?
Co2 N4 1.916(4) . ?
Co2 N5 1.914(4) . ?
Co2 N6 1.914(4) . ?
O1 N1 1.363(5) . ?
O1 B1 1.506(7) . ?
O2 N2 1.307(5) . ?
O3 N3 1.379(5) . ?
O3 B1 1.502(8) . ?
O4 N4 1.303(5) . ?
O5 N5 1.382(5) . ?
O5 B1 1.507(7) . ?
O6 N6 1.307(5) . ?
N1 C1 1.291(6) . ?
N2 C2 1.316(6) . ?
N3 C3 1.297(7) . ?
N4 C4 1.306(7) . ?
N5 C5 1.273(6) . ?
N6 C6 1.316(6) . ?
S1 C1 1.755(5) . ?
S1 C7 1.763(3) . ?
S2 C2 1.751(6) . ?
S2 C13 1.760(3) . ?
S3 C3 1.747(6) . ?
S3 C19 1.755(3) . ?
S4 C4 1.746(6) . ?
S4 C25 1.775(3) . ?
S5 C5 1.762(6) . ?
S5 C31 1.778(3) . ?
S6 C6 1.756(6) . ?
S6 C37 1.760(3) . ?
F1 C8 1.323(6) . ?
F2 C9 1.324(6) . ?
F3 C10 1.316(5) . ?
F4 C11 1.330(6) . ?
F5 C12 1.313(5) . ?
F6 C14 1.313(4) . ?
F7 C15 1.326(4) . ?
F8 C16 1.318(4) . ?
F9 C17 1.322(5) . ?
F10 C18 1.328(4) . ?
F11 C20 1.319(4) . ?
F12 C21 1.330(5) . ?
F13 C22 1.329(4) . ?
F14 C23 1.336(5) . ?
F15 C24 1.322(4) . ?
F16 C26 1.318(4) . ?
F17 C27 1.316(5) . ?
F18 C28 1.329(5) . ?
F19 C29 1.324(4) . ?
F20 C30 1.321(5) . ?
F21 C32 1.315(4) . ?
F22 C33 1.333(4) . ?
F23 C34 1.335(4) . ?
F24 C35 1.322(5) . ?
F25 C36 1.317(4) . ?
F26 C38 1.318(4) . ?
F27 C39 1.335(4) . ?
F28 C40 1.315(4) . ?
F29 C41 1.328(4) . ?
F30 C42 1.323(4) . ?
F31 C44 1.309(4) . ?
F32 C45 1.339(4) . ?
F33 C46 1.349(4) . ?
F34 C47 1.337(4) . ?
F35 C48 1.313(4) . ?
C1 C2 1.445(7) . ?
C3 C4 1.457(7) . ?
C5 C6 1.450(7) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C43 B1 1.636(7) . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?

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
O2 Co1 O2 180.0(2) 2_656 . ?
O2 Co1 O4 91.33(14) . . ?
O2 Co1 O4 88.67(14) . 2_656 ?
O2 Co1 O4 88.67(14) 2_656 . ?
O2 Co1 O4 91.33(14) 2_656 2_656 ?
O2 Co1 O6 90.03(14) 2_656 . ?
O2 Co1 O6 90.04(14) . 2_656 ?
O2 Co1 O6 89.97(14) 2_656 2_656 ?
O2 Co1 O6 89.96(14) . . ?
O4 Co1 O4 180.0 . 2_656 ?
O4 Co1 O6 91.91(14) . 2_656 ?
O4 Co1 O6 91.91(14) 2_656 . ?
O4 Co1 O6 88.09(14) 2_656 2_656 ?
O4 Co1 O6 88.09(14) . . ?
O6 Co1 O6 180.0 . 2_656 ?
N1 Co2 N2 81.33(19) . . ?
N1 Co2 N3 86.92(19) . . ?
N1 Co2 N4 163.95(19) . . ?
N1 Co2 N5 86.18(18) . . ?
N1 Co2 N6 103.98(19) . . ?
N3 Co2 N2 105.00(19) . . ?
N4 Co2 N2 90.76(18) . . ?
N4 Co2 N3 81.6(2) . . ?
N5 Co2 N2 162.81(19) . . ?
N5 Co2 N3 85.98(19) . . ?
N5 Co2 N4 104.10(18) . . ?
N6 Co2 N2 90.23(19) . . ?
N6 Co2 N3 162.59(19) . . ?
N6 Co2 N4 89.91(19) . . ?
N6 Co2 N5 81.34(19) . . ?
N1 O1 B1 111.9(4) . . ?
N2 O2 Co1 116.0(3) . . ?
N3 O3 B1 110.3(4) . . ?
N4 O4 Co1 115.1(3) . . ?
N5 O5 B1 111.4(4) . . ?
N6 O6 Co1 115.8(3) . . ?
O1 N1 Co2 122.4(3) . . ?
C1 N1 Co2 116.5(4) . . ?
C1 N1 O1 118.1(4) . . ?
O2 N2 Co2 125.0(3) . . ?
O2 N2 C2 120.0(4) . . ?
C2 N2 Co2 114.0(4) . . ?
O3 N3 Co2 122.4(3) . . ?
C3 N3 Co2 116.0(4) . . ?
C3 N3 O3 119.0(5) . . ?
O4 N4 Co2 124.8(4) . . ?
O4 N4 C4 120.1(4) . . ?
C4 N4 Co2 114.6(4) . . ?
O5 N5 Co2 121.0(3) . . ?
C5 N5 Co2 116.3(4) . . ?
C5 N5 O5 119.6(4) . . ?
O6 N6 Co2 124.8(3) . . ?
O6 N6 C6 120.3(4) . . ?
C6 N6 Co2 114.6(4) . . ?
C1 S1 C7 101.4(2) . . ?
C2 S2 C13 101.4(2) . . ?
C3 S3 C19 103.6(2) . . ?
C4 S4 C25 102.7(2) . . ?
C5 S5 C31 101.1(2) . . ?
C6 S6 C37 101.4(2) . . ?
N1 C1 S1 127.4(4) . . ?
N1 C1 C2 113.1(5) . . ?
C2 C1 S1 119.2(4) . . ?
N2 C2 S2 124.7(4) . . ?
N2 C2 C1 113.9(5) . . ?
C1 C2 S2 121.4(4) . . ?
N3 C3 S3 129.4(4) . . ?
N3 C3 C4 112.7(5) . . ?
C4 C3 S3 117.8(4) . . ?
N4 C4 S4 123.8(4) . . ?
N4 C4 C3 114.5(5) . . ?
C3 C4 S4 121.6(4) . . ?
N5 C5 S5 127.6(4) . . ?
N5 C5 C6 113.7(5) . . ?
C6 C5 S5 118.5(4) . . ?
N6 C6 S6 125.6(4) . . ?
N6 C6 C5 113.7(5) . . ?
C5 C6 S6 120.7(4) . . ?
C8 C7 S1 120.6(3) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 S1 119.3(3) . . ?
F1 C8 C7 120.6(4) . . ?
F1 C8 C9 119.4(4) . . ?
C7 C8 C9 120.0 . . ?
F2 C9 C8 120.8(5) . . ?
F2 C9 C10 119.2(5) . . ?
C10 C9 C8 120.0 . . ?
F3 C10 C9 119.7(5) . . ?
F3 C10 C11 120.3(5) . . ?
C11 C10 C9 120.0 . . ?
F4 C11 C10 119.4(4) . . ?
F4 C11 C12 120.6(4) . . ?
C10 C11 C12 120.0 . . ?
F5 C12 C7 121.4(4) . . ?
F5 C12 C11 118.5(4) . . ?
C11 C12 C7 120.0 . . ?
C14 C13 S2 118.2(3) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 S2 121.3(3) . . ?
F6 C14 C13 122.0(3) . . ?
F6 C14 C15 118.0(3) . . ?
C13 C14 C15 120.0 . . ?
F7 C15 C14 119.8(4) . . ?
F7 C15 C16 120.2(4) . . ?
C16 C15 C14 120.0 . . ?
F8 C16 C15 119.4(4) . . ?
F8 C16 C17 120.6(4) . . ?
C15 C16 C17 120.0 . . ?
F9 C17 C16 120.1(3) . . ?
F9 C17 C18 119.9(3) . . ?
C18 C17 C16 120.0 . . ?
F10 C18 C13 120.8(3) . . ?
F10 C18 C17 119.2(3) . . ?
C17 C18 C13 120.0 . . ?
C20 C19 S3 121.6(3) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 S3 118.0(3) . . ?
F11 C20 C19 121.1(3) . . ?
F11 C20 C21 118.9(3) . . ?
C19 C20 C21 120.0 . . ?
F12 C21 C20 120.6(4) . . ?
F12 C21 C22 119.4(4) . . ?
C20 C21 C22 120.0 . . ?
F13 C22 C21 119.8(4) . . ?
F13 C22 C23 120.2(4) . . ?
C21 C22 C23 120.0 . . ?
F14 C23 C22 120.2(4) . . ?
F14 C23 C24 119.7(4) . . ?
C22 C23 C24 120.0 . . ?
F15 C24 C19 121.2(3) . . ?
F15 C24 C23 118.7(3) . . ?
C23 C24 C19 120.0 . . ?
C26 C25 S4 121.7(3) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 S4 118.0(3) . . ?
F16 C26 C25 121.7(3) . . ?
F16 C26 C27 118.3(3) . . ?
C27 C26 C25 120.0 . . ?
F17 C27 C26 120.5(4) . . ?
F17 C27 C28 119.5(4) . . ?
C26 C27 C28 120.0 . . ?
F18 C28 C27 120.4(4) . . ?
F18 C28 C29 119.6(4) . . ?
C27 C28 C29 120.0 . . ?
F19 C29 C28 120.8(4) . . ?
F19 C29 C30 119.2(4) . . ?
C30 C29 C28 120.0 . . ?
F20 C30 C25 121.3(3) . . ?
F20 C30 C29 118.7(3) . . ?
C29 C30 C25 120.0 . . ?
C32 C31 S5 119.0(2) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 S5 120.8(2) . . ?
F21 C32 C31 121.6(3) . . ?
F21 C32 C33 118.4(3) . . ?
C33 C32 C31 120.0 . . ?
F22 C33 C32 120.4(4) . . ?
F22 C33 C34 119.6(4) . . ?
C32 C33 C34 120.0 . . ?
F23 C34 C33 120.4(4) . . ?
F23 C34 C35 119.6(4) . . ?
C35 C34 C33 120.0 . . ?
F24 C35 C34 119.7(4) . . ?
F24 C35 C36 120.3(4) . . ?
C34 C35 C36 120.0 . . ?
F25 C36 C31 120.7(3) . . ?
F25 C36 C35 119.3(3) . . ?
C35 C36 C31 120.0 . . ?
C38 C37 S6 117.5(2) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 S6 122.1(2) . . ?
F26 C38 C37 121.2(3) . . ?
F26 C38 C39 118.8(3) . . ?
C37 C38 C39 120.0 . . ?
F27 C39 C38 120.9(3) . . ?
F27 C39 C40 119.1(3) . . ?
C38 C39 C40 120.0 . . ?
F28 C40 C39 119.9(3) . . ?
F28 C40 C41 120.1(3) . . ?
C41 C40 C39 120.0 . . ?
F29 C41 C40 119.8(3) . . ?
F29 C41 C42 120.2(3) . . ?
C42 C41 C40 120.0 . . ?
F30 C42 C37 121.0(3) . . ?
F30 C42 C41 119.0(3) . . ?
C41 C42 C37 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 B1 116.9(3) . . ?
C48 C43 B1 123.1(3) . . ?
F31 C44 C43 122.7(3) . . ?
F31 C44 C45 117.3(3) . . ?
C43 C44 C45 120.0 . . ?
F32 C45 C44 120.3(3) . . ?
F32 C45 C46 119.7(3) . . ?
C44 C45 C46 120.0 . . ?
F33 C46 C45 120.2(3) . . ?
F33 C46 C47 119.8(3) . . ?
C47 C46 C45 120.0 . . ?
F34 C47 C46 119.7(3) . . ?
F34 C47 C48 120.3(3) . . ?
C48 C47 C46 120.0 . . ?
F35 C48 C43 123.1(3) . . ?
F35 C48 C47 116.9(3) . . ?
C47 C48 C43 120.0 . . ?
O1 B1 O5 110.5(5) . . ?
O1 B1 C43 105.9(4) . . ?
O3 B1 O1 109.7(5) . . ?
O3 B1 O5 109.0(5) . . ?
O3 B1 C43 114.9(5) . . ?
O5 B1 C43 106.8(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 O2 N2 Co2 40.8(5) . . . . ?
Co1 O2 N2 C2 -126.7(4) . . . . ?
Co1 O4 N4 Co2 43.0(5) . . . . ?
Co1 O4 N4 C4 -128.8(4) . . . . ?
Co1 O6 N6 Co2 39.7(5) . . . . ?
Co1 O6 N6 C6 -133.5(4) . . . . ?
Co2 N1 C1 S1 -167.1(3) . . . . ?
Co2 N1 C1 C2 6.8(6) . . . . ?
Co2 N2 C2 S2 -166.4(3) . . . . ?
Co2 N2 C2 C1 11.9(6) . . . . ?
Co2 N3 C3 S3 -171.0(3) . . . . ?
Co2 N3 C3 C4 5.2(6) . . . . ?
Co2 N4 C4 S4 -170.6(3) . . . . ?
Co2 N4 C4 C3 6.7(6) . . . . ?
Co2 N5 C5 S5 -168.9(3) . . . . ?
Co2 N5 C5 C6 6.9(6) . . . . ?
Co2 N6 C6 S6 -174.1(3) . . . . ?
Co2 N6 C6 C5 4.8(6) . . . . ?
O1 N1 C1 S1 -6.2(8) . . . . ?
O1 N1 C1 C2 167.7(4) . . . . ?
O2 N2 C2 S2 2.4(7) . . . . ?
O2 N2 C2 C1 -179.3(4) . . . . ?
O3 N3 C3 S3 -8.5(8) . . . . ?
O3 N3 C3 C4 167.7(4) . . . . ?
O4 N4 C4 S4 2.0(7) . . . . ?
O4 N4 C4 C3 179.2(4) . . . . ?
O5 N5 C5 S5 -8.7(7) . . . . ?
O5 N5 C5 C6 167.1(4) . . . . ?
O6 N6 C6 S6 -0.3(7) . . . . ?
O6 N6 C6 C5 178.6(4) . . . . ?
N1 O1 B1 O3 48.7(6) . . . . ?
N1 O1 B1 O5 -71.5(6) . . . . ?
N1 O1 B1 C43 173.2(4) . . . . ?
N1 C1 C2 N2 -12.3(7) . . . . ?
N1 C1 C2 S2 166.0(4) . . . . ?
N3 O3 B1 O1 -74.0(5) . . . . ?
N3 O3 B1 O5 47.1(6) . . . . ?
N3 O3 B1 C43 166.9(4) . . . . ?
N3 C3 C4 N4 -7.8(7) . . . . ?
N3 C3 C4 S4 169.5(4) . . . . ?
N5 O5 B1 O1 44.6(6) . . . . ?
N5 O5 B1 O3 -76.1(5) . . . . ?
N5 O5 B1 C43 159.3(4) . . . . ?
N5 C5 C6 N6 -7.7(7) . . . . ?
N5 C5 C6 S6 171.3(4) . . . . ?
S1 C1 C2 N2 162.2(4) . . . . ?
S1 C1 C2 S2 -19.5(7) . . . . ?
S1 C7 C8 F1 -4.6(4) . . . . ?
S1 C7 C8 C9 175.3(3) . . . . ?
S1 C7 C12 F5 3.3(4) . . . . ?
S1 C7 C12 C11 -175.4(3) . . . . ?
S2 C13 C14 F6 -9.5(4) . . . . ?
S2 C13 C14 C15 172.1(3) . . . . ?
S2 C13 C18 F10 7.0(4) . . . . ?
S2 C13 C18 C17 -171.8(3) . . . . ?
S3 C3 C4 N4 168.9(4) . . . . ?
S3 C3 C4 S4 -13.8(6) . . . . ?
S3 C19 C20 F11 5.9(4) . . . . ?
S3 C19 C20 C21 -173.2(3) . . . . ?
S3 C19 C24 F15 -4.4(4) . . . . ?
S3 C19 C24 C23 173.4(3) . . . . ?
S4 C25 C26 F16 5.6(4) . . . . ?
S4 C25 C26 C27 -173.1(3) . . . . ?
S4 C25 C30 F20 -7.2(4) . . . . ?
S4 C25 C30 C29 173.3(3) . . . . ?
S5 C5 C6 N6 168.5(4) . . . . ?
S5 C5 C6 S6 -12.5(6) . . . . ?
S5 C31 C32 F21 -5.2(4) . . . . ?
S5 C31 C32 C33 175.4(3) . . . . ?
S5 C31 C36 F25 5.5(4) . . . . ?
S5 C31 C36 C35 -175.3(3) . . . . ?
S6 C37 C38 F26 -8.8(4) . . . . ?
S6 C37 C38 C39 172.9(3) . . . . ?
S6 C37 C42 F30 6.3(4) . . . . ?
S6 C37 C42 C41 -172.6(3) . . . . ?
F1 C8 C9 F2 0.4(5) . . . . ?
F1 C8 C9 C10 179.9(5) . . . . ?
F2 C9 C10 F3 -0.3(5) . . . . ?
F2 C9 C10 C11 179.5(5) . . . . ?
F3 C10 C11 F4 0.0(5) . . . . ?
F3 C10 C11 C12 179.8(5) . . . . ?
F4 C11 C12 F5 1.1(5) . . . . ?
F4 C11 C12 C7 179.8(5) . . . . ?
F6 C14 C15 F7 1.9(4) . . . . ?
F6 C14 C15 C16 -178.5(4) . . . . ?
F7 C15 C16 F8 -0.3(4) . . . . ?
F7 C15 C16 C17 179.7(4) . . . . ?
F8 C16 C17 F9 -0.8(5) . . . . ?
F8 C16 C17 C18 -180.0(4) . . . . ?
F9 C17 C18 F10 2.0(4) . . . . ?
F9 C17 C18 C13 -179.2(4) . . . . ?
F11 C20 C21 F12 -0.8(4) . . . . ?
F11 C20 C21 C22 -179.1(4) . . . . ?
F12 C21 C22 F13 1.7(5) . . . . ?
F12 C21 C22 C23 -178.3(4) . . . . ?
F13 C22 C23 F14 1.0(5) . . . . ?
F13 C22 C23 C24 180.0(4) . . . . ?
F14 C23 C24 F15 -3.0(5) . . . . ?
F14 C23 C24 C19 179.0(4) . . . . ?
F16 C26 C27 F17 3.4(5) . . . . ?
F16 C26 C27 C28 -178.7(4) . . . . ?
F17 C27 C28 F18 -1.0(5) . . . . ?
F17 C27 C28 C29 178.0(5) . . . . ?
F18 C28 C29 F19 -1.3(5) . . . . ?
F18 C28 C29 C30 178.9(5) . . . . ?
F19 C29 C30 F20 0.7(5) . . . . ?
F19 C29 C30 C25 -179.7(4) . . . . ?
F21 C32 C33 F22 0.3(4) . . . . ?
F21 C32 C33 C34 -179.4(4) . . . . ?
F22 C33 C34 F23 -0.1(4) . . . . ?
F22 C33 C34 C35 -179.7(4) . . . . ?
F23 C34 C35 F24 -2.8(4) . . . . ?
F23 C34 C35 C36 -179.6(4) . . . . ?
F24 C35 C36 F25 2.5(4) . . . . ?
F24 C35 C36 C31 -176.8(4) . . . . ?
F26 C38 C39 F27 1.3(4) . . . . ?
F26 C38 C39 C40 -178.3(4) . . . . ?
F27 C39 C40 F28 -0.9(5) . . . . ?
F27 C39 C40 C41 -179.7(4) . . . . ?
F28 C40 C41 F29 0.3(5) . . . . ?
F28 C40 C41 C42 -178.8(4) . . . . ?
F29 C41 C42 F30 2.1(4) . . . . ?
F29 C41 C42 C37 -179.0(4) . . . . ?
F31 C44 C45 F32 0.8(4) . . . . ?
F31 C44 C45 C46 -178.9(4) . . . . ?
F32 C45 C46 F33 -0.7(4) . . . . ?
F32 C45 C46 C47 -179.7(4) . . . . ?
F33 C46 C47 F34 1.0(4) . . . . ?
F33 C46 C47 C48 -179.0(4) . . . . ?
F34 C47 C48 F35 -0.2(4) . . . . ?
F34 C47 C48 C43 -180.0(4) . . . . ?
C1 S1 C7 C8 116.4(3) . . . . ?
C1 S1 C7 C12 -68.3(3) . . . . ?
C2 S2 C13 C14 132.2(3) . . . . ?
C2 S2 C13 C18 -55.9(3) . . . . ?
C3 S3 C19 C20 -55.0(3) . . . . ?
C3 S3 C19 C24 131.7(3) . . . . ?
C4 S4 C25 C26 -48.3(3) . . . . ?
C4 S4 C25 C30 138.5(3) . . . . ?
C5 S5 C31 C32 123.3(3) . . . . ?
C5 S5 C31 C36 -61.3(3) . . . . ?
C6 S6 C37 C38 136.0(3) . . . . ?
C6 S6 C37 C42 -51.2(3) . . . . ?
C7 S1 C1 N1 -39.1(6) . . . . ?
C7 S1 C1 C2 147.3(5) . . . . ?
C7 C8 C9 F2 -179.5(5) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C12 F5 178.6(5) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C9 C10 F3 -179.8(5) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 F4 -179.8(5) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 F5 -178.7(4) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C12 C7 C8 F1 -179.9(5) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C13 S2 C2 N2 -50.2(5) . . . . ?
C13 S2 C2 C1 131.7(5) . . . . ?
C13 C14 C15 F7 -179.7(4) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 F10 178.8(4) . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C15 C16 F8 180.0(4) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 F9 179.2(4) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 F10 -178.8(4) . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C18 C13 C14 F6 178.4(4) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C19 S3 C3 N3 -39.3(6) . . . . ?
C19 S3 C3 C4 144.6(4) . . . . ?
C19 C20 C21 F12 178.3(4) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C24 F15 -177.9(4) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C21 C22 F13 -180.0(4) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 F14 -179.0(4) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 F15 177.9(4) . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C24 C19 C20 F11 179.1(4) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C25 S4 C4 N4 -61.6(5) . . . . ?
C25 S4 C4 C3 121.3(4) . . . . ?
C25 C26 C27 F17 -177.9(5) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 F20 179.5(5) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 F18 -178.9(5) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 F19 179.7(5) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 F20 -179.5(4) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 F16 178.7(4) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C31 S5 C5 N5 -35.0(5) . . . . ?
C31 S5 C5 C6 149.4(4) . . . . ?
C31 C32 C33 F22 179.7(4) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 F25 -179.3(4) . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 F23 179.6(4) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 F24 176.8(4) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 F25 179.3(4) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C36 C31 C32 F21 179.4(4) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 S6 C6 N6 -47.7(5) . . . . ?
C37 S6 C6 C5 133.4(4) . . . . ?
C37 C38 C39 F27 179.7(4) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C37 C42 F30 178.9(4) . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C39 C40 F28 178.8(4) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 F29 179.0(4) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 F30 -178.9(4) . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 F26 178.3(4) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C43 C44 C45 F32 179.7(4) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C43 C48 F35 -179.8(4) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C43 B1 O1 52.2(5) . . . . ?
C44 C43 B1 O3 173.4(3) . . . . ?
C44 C43 B1 O5 -65.6(5) . . . . ?
C44 C45 C46 F33 179.0(4) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 F34 180.0(4) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 F35 179.8(4) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C48 C43 C44 F31 178.8(4) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C48 C43 B1 O1 -128.9(4) . . . . ?
C48 C43 B1 O3 -7.7(6) . . . . ?
C48 C43 B1 O5 113.2(4) . . . . ?
B1 O1 N1 Co2 21.8(6) . . . . ?
B1 O1 N1 C1 -137.9(5) . . . . ?
B1 O3 N3 Co2 24.8(5) . . . . ?
B1 O3 N3 C3 -136.5(5) . . . . ?
B1 O5 N5 Co2 25.9(5) . . . . ?
B1 O5 N5 C5 -133.3(5) . . . . ?
B1 C43 C44 F31 -2.3(4) . . . . ?
B1 C43 C44 C45 178.9(4) . . . . ?
B1 C43 C48 F35 1.3(5) . . . . ?
B1 C43 C48 C47 -178.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
