# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_kb2075
_database_code_depnum_ccdc_archive 'CCDC 1587585'
_audit_update_record             
;
2017-11-25 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;
_audit_creation_date             2017-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H36 Co O6 S6, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C16 H36 Co F12 N2 O14 S10'
_chemical_formula_weight         1088.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C4 F12 N2 S4 O8 S6 O12 C12 H32'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3379(5)
_cell_length_b                   11.6098(6)
_cell_length_c                   12.2297(6)
_cell_angle_alpha                111.206(5)
_cell_angle_beta                 98.414(5)
_cell_angle_gamma                100.431(5)
_cell_volume                     1056.09(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5005
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9040
_cell_measurement_theta_min      3.3330
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             553
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         3.164
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_

  1 omega  -84.00  -40.00   1.0000   15.0000

omega____ theta____ kappa____ phi______ frames

    -      -16.9951  -57.0000   60.0000 44



#__ type_ start__ end____ width___ exp.time_

  2 omega  -11.00   85.00   1.0000   15.0000

omega____ theta____ kappa____ phi______ frames

    -       19.0263   77.0000    0.0000 96



#__ type_ start__ end____ width___ exp.time_

  3 omega    1.00   88.00   1.0000   15.0000

omega____ theta____ kappa____ phi______ frames

    -       19.0263   57.0000 -120.0000 87



#__ type_ start__ end____ width___ exp.time_

  4 omega   -5.00   36.00   1.0000   15.0000

omega____ theta____ kappa____ phi______ frames

    -       19.0263  -57.0000 -120.0000 41



#__ type_ start__ end____ width___ exp.time_

  5 omega    0.00   53.00   1.0000   15.0000

omega____ theta____ kappa____ phi______ frames

    -       19.0263   57.0000  150.0000 53



#__ type_ start__ end____ width___ exp.time_

  6 omega    1.00   55.00   1.0000   15.0000

omega____ theta____ kappa____ phi______ frames

    -       19.0263  -19.0000   60.0000 54
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0781638000
_diffrn_orient_matrix_UB_12      0.0151405000
_diffrn_orient_matrix_UB_13      -0.0094394000
_diffrn_orient_matrix_UB_21      0.0398540000
_diffrn_orient_matrix_UB_22      0.0657219000
_diffrn_orient_matrix_UB_23      0.0337065000
_diffrn_orient_matrix_UB_31      0.0143519000
_diffrn_orient_matrix_UB_32      0.0064251000
_diffrn_orient_matrix_UB_33      -0.0535083000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4114
_reflns_number_total             4462
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.027
_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)+(0.0246P)²+0.6598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.000000 0.500000 0.500000 0.01090(7) Uani 1 2 d S T P . .
O2 O 0.03891(13) 0.57649(9) 0.68728(9) 0.0139(2) Uani 1 1 d . . . . .
O3 O 0.07832(13) 0.68061(10) 0.49618(9) 0.0158(2) Uani 1 1 d . . . . .
O4 O 0.24677(13) 0.48220(10) 0.51961(9) 0.0157(2) Uani 1 1 d . . . . .
S5 S -0.08654(4) 0.51478(3) 0.74251(3) 0.01234(8) Uani 1 1 d . . . . .
C6 C -0.0829(2) 0.64239(15) 0.87954(14) 0.0198(3) Uani 1 1 d . . . . .
H6A H -0.133480 0.705117 0.861177 0.030 Uiso 1 1 calc GR . . . .
H6B H 0.033307 0.683507 0.925283 0.030 Uiso 1 1 calc GR . . . .
H6C H -0.146547 0.608711 0.927503 0.030 Uiso 1 1 calc GR . . . .
C7 C 0.02289(19) 0.42717(15) 0.80634(14) 0.0173(3) Uani 1 1 d . . . . .
H7A H 0.131065 0.482998 0.858355 0.026 Uiso 1 1 calc GR . . . .
H7B H 0.041574 0.354686 0.741630 0.026 Uiso 1 1 calc GR . . . .
H7C H -0.043805 0.395665 0.854108 0.026 Uiso 1 1 calc GR . . . .
S8 S 0.22457(5) 0.78494(4) 0.58933(3) 0.01864(9) Uani 1 1 d . . . . .
C9 C 0.2731(2) 0.89518(16) 0.52131(16) 0.0262(4) Uani 1 1 d . . . . .
H9A H 0.171048 0.918157 0.495305 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.318604 0.855833 0.451314 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.356282 0.972189 0.579886 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.1346(3) 0.87713(18) 0.70295(17) 0.0410(5) Uani 1 1 d . . . . .
H10A H 0.089094 0.825431 0.744686 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.044263 0.904193 0.665865 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.220776 0.952585 0.760952 0.062 Uiso 1 1 calc GR . . . .
S11 S 0.30960(5) 0.43374(3) 0.61451(3) 0.01420(8) Uani 1 1 d . . . . .
C12 C 0.4451(2) 0.33930(15) 0.55057(15) 0.0201(3) Uani 1 1 d . . . . .
H12A H 0.530676 0.390145 0.527764 0.030 Uiso 1 1 calc GR . . . .
H12B H 0.379610 0.264257 0.478916 0.030 Uiso 1 1 calc GR . . . .
H12C H 0.499437 0.311573 0.609859 0.030 Uiso 1 1 calc GR . . . .
C13 C 0.4634(2) 0.56710(15) 0.72891(14) 0.0221(3) Uani 1 1 d . . . . .
H13A H 0.408797 0.633097 0.769803 0.033 Uiso 1 1 calc GR . . . .
H13B H 0.545995 0.601867 0.692144 0.033 Uiso 1 1 calc GR . . . .
H13C H 0.519874 0.539528 0.787557 0.033 Uiso 1 1 calc GR . . . .
N14 N 0.43364(17) 0.87835(12) 0.20519(12) 0.0196(3) Uani 1 1 d . . . . .
S15 S 0.27853(5) 0.93856(3) 0.21362(3) 0.01703(9) Uani 1 1 d . . . . .
O16 O 0.31209(17) 1.04226(12) 0.32887(11) 0.0295(3) Uani 1 1 d . . . . .
O17 O 0.11866(15) 0.84784(11) 0.16834(11) 0.0247(3) Uani 1 1 d . . . . .
C18 C 0.2871(2) 1.01842(16) 0.10906(16) 0.0265(4) Uani 1 1 d . . . . .
F19 F 0.26336(16) 0.93584(11) -0.00346(9) 0.0374(3) Uani 1 1 d . . . . .
F20 F 0.16624(17) 1.07992(12) 0.11360(12) 0.0479(3) Uani 1 1 d . . . . .
F21 F 0.43250(17) 1.10261(11) 0.13843(12) 0.0461(3) Uani 1 1 d . . . . .
S22 S 0.41442(5) 0.73383(3) 0.12097(3) 0.01466(8) Uani 1 1 d . . . . .
O23 O 0.33524(15) 0.69476(11) -0.00329(10) 0.0246(3) Uani 1 1 d . . . . .
O24 O 0.36924(15) 0.64726(11) 0.17692(11) 0.0255(3) Uani 1 1 d . . . . .
C25 C 0.6368(2) 0.74417(15) 0.12446(14) 0.0183(3) Uani 1 1 d . . . . .
F26 F 0.69818(13) 0.81913(10) 0.07280(9) 0.0285(2) Uani 1 1 d . . . . .
F27 F 0.72776(12) 0.78706(10) 0.23663(9) 0.0276(2) Uani 1 1 d . . . . .
F28 F 0.65187(12) 0.62662(9) 0.06381(9) 0.0267(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0848(10) 2_566 ?
Co1 O2 2.0848(10) . ?
Co1 O3 2.0999(10) 2_566 ?
Co1 O3 2.0999(10) . ?
Co1 O4 2.0926(10) . ?
Co1 O4 2.0927(10) 2_566 ?
O2 S5 1.5327(10) . ?
O3 S8 1.5206(11) . ?
O4 S11 1.5295(11) . ?
S5 C6 1.7824(15) . ?
S5 C7 1.7827(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
S8 C9 1.7819(17) . ?
S8 C10 1.777(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
S11 C12 1.7822(16) . ?
S11 C13 1.7855(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N14 S15 1.5767(13) . ?
N14 S22 1.5830(13) . ?
S15 O16 1.4316(12) . ?
S15 O17 1.4306(12) . ?
S15 C18 1.8331(18) . ?
C18 F19 1.323(2) . ?
C18 F20 1.332(2) . ?
C18 F21 1.321(2) . ?
S22 O23 1.4319(12) . ?
S22 O24 1.4339(12) . ?
S22 C25 1.8295(16) . ?
C25 F26 1.3226(18) . ?
C25 F27 1.3302(19) . ?
C25 F28 1.3361(18) . ?

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_566 . ?
O2 Co1 O3 87.38(4) . 2_566 ?
O2 Co1 O3 92.62(4) 2_566 2_566 ?
O2 Co1 O3 92.62(4) . . ?
O2 Co1 O3 87.38(4) 2_566 . ?
O2 Co1 O4 91.41(4) 2_566 . ?
O2 Co1 O4 88.59(4) . . ?
O2 Co1 O4 91.41(4) . 2_566 ?
O2 Co1 O4 88.59(4) 2_566 2_566 ?
O3 Co1 O3 180.0 . 2_566 ?
O4 Co1 O3 89.33(4) 2_566 . ?
O4 Co1 O3 89.33(4) . 2_566 ?
O4 Co1 O3 90.67(4) . . ?
O4 Co1 O3 90.67(4) 2_566 2_566 ?
O4 Co1 O4 180.00(6) . 2_566 ?
S5 O2 Co1 117.53(6) . . ?
S8 O3 Co1 122.87(6) . . ?
S11 O4 Co1 117.33(6) . . ?
O2 S5 C6 103.74(7) . . ?
O2 S5 C7 105.01(7) . . ?
C6 S5 C7 97.95(8) . . ?
S5 C6 H6A 109.5 . . ?
S5 C6 H6B 109.5 . . ?
S5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 S8 C9 103.72(7) . . ?
O3 S8 C10 105.45(9) . . ?
C10 S8 C9 98.88(9) . . ?
S8 C9 H9A 109.5 . . ?
S8 C9 H9B 109.5 . . ?
S8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S8 C10 H10A 109.5 . . ?
S8 C10 H10B 109.5 . . ?
S8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 S11 C12 104.65(7) . . ?
O4 S11 C13 105.24(7) . . ?
C12 S11 C13 98.98(8) . . ?
S11 C12 H12A 109.5 . . ?
S11 C12 H12B 109.5 . . ?
S11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S11 C13 H13A 109.5 . . ?
S11 C13 H13B 109.5 . . ?
S11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S15 N14 S22 121.76(9) . . ?
N14 S15 C18 103.57(8) . . ?
O16 S15 N14 108.94(7) . . ?
O16 S15 C18 103.37(8) . . ?
O17 S15 N14 114.83(7) . . ?
O17 S15 O16 119.29(8) . . ?
O17 S15 C18 104.83(8) . . ?
F19 C18 S15 111.73(11) . . ?
F19 C18 F20 107.77(15) . . ?
F20 C18 S15 109.17(13) . . ?
F21 C18 S15 111.11(13) . . ?
F21 C18 F19 108.69(15) . . ?
F21 C18 F20 108.27(14) . . ?
N14 S22 C25 97.45(7) . . ?
O23 S22 N14 115.95(7) . . ?
O23 S22 O24 117.37(8) . . ?
O23 S22 C25 105.21(7) . . ?
O24 S22 N14 113.32(8) . . ?
O24 S22 C25 104.16(7) . . ?
F26 C25 S22 111.97(11) . . ?
F26 C25 F27 108.62(13) . . ?
F26 C25 F28 108.46(13) . . ?
F27 C25 S22 111.61(11) . . ?
F27 C25 F28 108.29(13) . . ?
F28 C25 S22 107.78(11) . . ?

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 S5 C6 -151.33(7) . . . . ?
Co1 O2 S5 C7 106.38(7) . . . . ?
Co1 O3 S8 C9 164.02(8) . . . . ?
Co1 O3 S8 C10 -92.55(10) . . . . ?
Co1 O4 S11 C12 144.61(7) . . . . ?
Co1 O4 S11 C13 -111.59(8) . . . . ?
N14 S15 C18 F19 64.49(14) . . . . ?
N14 S15 C18 F20 -176.41(12) . . . . ?
N14 S15 C18 F21 -57.08(14) . . . . ?
N14 S22 C25 F26 -65.14(12) . . . . ?
N14 S22 C25 F27 56.87(12) . . . . ?
N14 S22 C25 F28 175.66(11) . . . . ?
S15 N14 S22 O23 54.55(13) . . . . ?
S15 N14 S22 O24 -85.51(11) . . . . ?
S15 N14 S22 C25 165.52(10) . . . . ?
O16 S15 C18 F19 178.11(13) . . . . ?
O16 S15 C18 F20 -62.80(14) . . . . ?
O16 S15 C18 F21 56.53(14) . . . . ?
O17 S15 C18 F19 -56.22(15) . . . . ?
O17 S15 C18 F20 62.87(14) . . . . ?
O17 S15 C18 F21 -177.80(12) . . . . ?
S22 N14 S15 O16 153.45(10) . . . . ?
S22 N14 S15 O17 16.67(13) . . . . ?
S22 N14 S15 C18 -97.02(11) . . . . ?
O23 S22 C25 F26 54.39(12) . . . . ?
O23 S22 C25 F27 176.40(10) . . . . ?
O23 S22 C25 F28 -64.81(12) . . . . ?
O24 S22 C25 F26 178.45(11) . . . . ?
O24 S22 C25 F27 -59.54(12) . . . . ?
O24 S22 C25 F28 59.25(12) . . . . ?

_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_kb2076
_database_code_depnum_ccdc_archive 'CCDC 1587587'
_audit_update_record             
;
2017-11-25 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;
_audit_creation_date             2017-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H54 Co N6 O6, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C34 H54 Co F12 N8 O14 S4'
_chemical_formula_weight         1214.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C4 F12 N2 S4 O8 N6 O6 C30 H56'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2653(5)
_cell_length_b                   14.2526(6)
_cell_length_c                   14.3590(5)
_cell_angle_alpha                92.887(3)
_cell_angle_beta                 100.337(3)
_cell_angle_gamma                107.217(4)
_cell_volume                     2535.52(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9940
_cell_measurement_theta_min      3.2420
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1250
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18375
_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         26.370
_diffrn_reflns_theta_min         2.902
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega 7.00 88.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 18.8701 57.0000 90.0000 81 #__ type_ start__ end____ width___ exp.time_ 2 omega -3.00 46.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 18.8701 57.0000 -180.0000 49 #__ type_ start__ end____ width___ exp.time_ 3 omega -8.00 79.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 18.8701 77.0000 -120.0000 87 #__ type_ start__ end____ width___ exp.time_ 4 omega -38.00 8.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 18.8701 -57.0000 -180.0000 46 #__ type_ start__ end____ width___ exp.time_ 5 omega -51.00 49.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 18.8701 -77.0000 -30.0000 100'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0406298000
_diffrn_orient_matrix_UB_12      0.0238568000
_diffrn_orient_matrix_UB_13      -0.0246223000
_diffrn_orient_matrix_UB_21      -0.0036935000
_diffrn_orient_matrix_UB_22      -0.0463811000
_diffrn_orient_matrix_UB_23      -0.0231951000
_diffrn_orient_matrix_UB_31      -0.0400608000
_diffrn_orient_matrix_UB_32      0.0052441000
_diffrn_orient_matrix_UB_33      -0.0375233000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9049
_reflns_number_total             10355
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         10355
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.037
_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)+(0.0286P)²+2.7719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0909
_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
 C59-F61 = C59-F62 = C59-F63 = C60-F64 = C60-F65 = C60-F66
 1.321 with sigma of 0.005
 C74-F75 = C74-F76 = C74-F77 = C74-F78 = C74-F79 = C74-F80
 1.321 with sigma of 0.005
 C87-F88 = C87-F89 = C87-F90 = C91-F92 = C91-F93 = C91-F94
 1.321 with sigma of 0.005
3. Rigid body (RIGU) restrains
 F50, F51, F52, F61, F62, F63, S56, O57, O58, C60, F64, F65, F66, F75, F76,
 F77, F78, F79, F80, F88, F89, F90, F92, F93, F94
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(N45)=Sof(S56)=Sof(O57)=Sof(O58)=Sof(C60)=Sof(F64)=Sof(F65)=Sof(F66)=1-
 FVAR(1)
 Sof(N44)=Sof(S53)=Sof(O54)=Sof(O55)=Sof(C59)=Sof(F61)=Sof(F62)=Sof(F63)=FVAR(1)
 Sof(F78)=Sof(F79)=Sof(F80)=1-FVAR(2)
 Sof(F75)=Sof(F76)=Sof(F77)=FVAR(2)
 Sof(C91)=Sof(F92)=Sof(F93)=Sof(F94)=1-FVAR(3)
 Sof(C87)=Sof(F88)=Sof(F89)=Sof(F90)=FVAR(3)
 Fixed Sof: N67(0.5) S68(0.5) O69(0.5) O70(0.5) S71(0.5) O72(0.5) O73(0.5)
 N81(0.5) S82(0.5) O83(0.5) S84(0.5) O85(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C34(H34A,H34B), C35(H35A,H35B),
  C36(H36A,H36B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B)
5.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C31(H31A,H31B,
 H31C), C37(H37A,H37B,H37C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26893(2) 0.64230(2) 0.22580(2) 0.01510(7) Uani 1 1 d . . . . .
O2 O 0.12352(10) 0.66018(10) 0.24851(9) 0.0180(3) Uani 1 1 d . . . . .
O3 O 0.32218(11) 0.78064(10) 0.17644(10) 0.0218(3) Uani 1 1 d . . . . .
O4 O 0.42076(11) 0.63376(10) 0.20817(10) 0.0232(3) Uani 1 1 d . . . . .
O5 O 0.23015(11) 0.50223(9) 0.27525(9) 0.0193(3) Uani 1 1 d . . . . .
O6 O 0.19533(10) 0.57939(10) 0.08585(9) 0.0183(3) Uani 1 1 d . . . . .
O7 O 0.34297(11) 0.71179(10) 0.36457(10) 0.0212(3) Uani 1 1 d . . . . .
C8 C 0.08639(15) 0.65530(14) 0.32311(13) 0.0187(4) Uani 1 1 d . . . . .
N9 N 0.01526(14) 0.69944(13) 0.34085(12) 0.0242(4) Uani 1 1 d . . . . .
C10 C -0.0177(2) 0.68071(19) 0.43218(16) 0.0358(6) Uani 1 1 d . . . . .
H10A H -0.088511 0.632083 0.423146 0.043 Uiso 1 1 calc R . . . .
H10B H -0.018345 0.740991 0.466249 0.043 Uiso 1 1 calc R . . . .
C11 C 0.0699(2) 0.64121(18) 0.48483(16) 0.0358(6) Uani 1 1 d . . . . .
H11A H 0.127907 0.694124 0.524464 0.043 Uiso 1 1 calc R . . . .
H11B H 0.040309 0.591152 0.524402 0.043 Uiso 1 1 calc R . . . .
C12 C 0.10955(18) 0.59712(16) 0.40487(14) 0.0248(4) Uani 1 1 d . . . . .
H12A H 0.186056 0.605658 0.422773 0.030 Uiso 1 1 calc R . . . .
H12B H 0.070630 0.527292 0.388573 0.030 Uiso 1 1 calc R . . . .
C13 C -0.03663(18) 0.75314(17) 0.27456(16) 0.0284(5) Uani 1 1 d . . . . .
H13A H -0.010563 0.753028 0.216373 0.043 Uiso 1 1 calc GR . . . .
H13B H -0.020342 0.820022 0.302145 0.043 Uiso 1 1 calc GR . . . .
H13C H -0.113229 0.721805 0.261422 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.30898(15) 0.86223(14) 0.19534(14) 0.0205(4) Uani 1 1 d . . . . .
N15 N 0.34633(14) 0.94139(12) 0.15031(14) 0.0276(4) Uani 1 1 d . . . . .
C16 C 0.31225(19) 1.02612(16) 0.1790(2) 0.0368(6) Uani 1 1 d . . . . .
H16A H 0.252196 1.031545 0.132258 0.044 Uiso 1 1 calc R . . . .
H16B H 0.371197 1.087446 0.187428 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2789(2) 1.00127(16) 0.27308(19) 0.0382(6) Uani 1 1 d . . . . .
H17A H 0.217853 1.023179 0.280263 0.046 Uiso 1 1 calc R . . . .
H17B H 0.338064 1.031863 0.326453 0.046 Uiso 1 1 calc R . . . .
C18 C 0.24864(17) 0.88854(15) 0.26648(15) 0.0248(4) Uani 1 1 d . . . . .
H18A H 0.270647 0.867191 0.327816 0.030 Uiso 1 1 calc R . . . .
H18B H 0.171523 0.858253 0.244697 0.030 Uiso 1 1 calc R . . . .
C19 C 0.4001(2) 0.94053(18) 0.07094(19) 0.0403(6) Uani 1 1 d . . . . .
H19A H 0.414439 0.878722 0.063107 0.060 Uiso 1 1 calc GR . . . .
H19B H 0.466803 0.993689 0.083333 0.060 Uiso 1 1 calc GR . . . .
H19C H 0.354675 0.948599 0.013858 0.060 Uiso 1 1 calc GR . . . .
C20 C 0.47178(16) 0.66178(15) 0.14477(16) 0.0247(4) Uani 1 1 d . . . . .
N21 N 0.56506(15) 0.73379(15) 0.15759(16) 0.0363(5) Uani 1 1 d . . . . .
C22 C 0.6085(2) 0.7519(2) 0.0712(2) 0.0430(6) Uani 1 1 d . . . . .
H22A H 0.685269 0.760659 0.083457 0.052 Uiso 1 1 calc R . . . .
H22B H 0.595719 0.809633 0.044758 0.052 Uiso 1 1 calc R . . . .
C23 C 0.5447(2) 0.65705(19) 0.0046(2) 0.0401(6) Uani 1 1 d . . . . .
H23A H 0.530555 0.671008 -0.061037 0.048 Uiso 1 1 calc R . . . .
H23B H 0.583390 0.608816 0.009107 0.048 Uiso 1 1 calc R . . . .
C24 C 0.4405(2) 0.62043(18) 0.04108(18) 0.0376(6) Uani 1 1 d . . . . .
H24A H 0.385229 0.645001 0.006868 0.045 Uiso 1 1 calc R . . . .
H24B H 0.414048 0.548784 0.034371 0.045 Uiso 1 1 calc R . . . .
C25 C 0.6133(3) 0.7989(2) 0.2460(2) 0.0597(9) Uani 1 1 d . . . . .
H25A H 0.567916 0.780725 0.291435 0.089 Uiso 1 1 calc GR . . . .
H25B H 0.620803 0.865981 0.233834 0.089 Uiso 1 1 calc GR . . . .
H25C H 0.682990 0.792846 0.270895 0.089 Uiso 1 1 calc GR . . . .
C26 C 0.23674(14) 0.41986(14) 0.24814(13) 0.0172(4) Uani 1 1 d . . . . .
N27 N 0.19884(14) 0.33817(12) 0.28899(12) 0.0221(4) Uani 1 1 d . . . . .
C28 C 0.20657(17) 0.24869(14) 0.23922(15) 0.0237(4) Uani 1 1 d . . . . .
H28A H 0.137966 0.211007 0.199007 0.028 Uiso 1 1 calc R . . . .
H28B H 0.229977 0.206920 0.284015 0.028 Uiso 1 1 calc R . . . .
C29 C 0.29111(17) 0.29005(14) 0.17967(15) 0.0237(4) Uani 1 1 d . . . . .
H29A H 0.274259 0.250145 0.118845 0.028 Uiso 1 1 calc R . . . .
H29B H 0.362421 0.292603 0.213036 0.028 Uiso 1 1 calc R . . . .
C30 C 0.28443(15) 0.39451(14) 0.16603(14) 0.0193(4) Uani 1 1 d . . . . .
H30A H 0.355392 0.440897 0.168657 0.023 Uiso 1 1 calc R . . . .
H30B H 0.238401 0.394969 0.105489 0.023 Uiso 1 1 calc R . . . .
C31 C 0.1395(2) 0.33315(18) 0.36546(18) 0.0355(6) Uani 1 1 d . . . . .
H31A H 0.158757 0.397540 0.399849 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.157074 0.287831 0.407948 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.063536 0.310779 0.339051 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.14342(14) 0.60789(14) 0.01728(13) 0.0174(4) Uani 1 1 d . . . . .
N33 N 0.09764(13) 0.55247(12) -0.06593(12) 0.0203(3) Uani 1 1 d . . . . .
C34 C 0.04303(16) 0.60095(16) -0.13708(15) 0.0255(4) Uani 1 1 d . . . . .
H34A H -0.028497 0.557881 -0.166511 0.031 Uiso 1 1 calc R . . . .
H34B H 0.084172 0.620343 -0.186237 0.031 Uiso 1 1 calc R . . . .
C35 C 0.03725(17) 0.69177(17) -0.07871(16) 0.0280(5) Uani 1 1 d . . . . .
H35A H -0.033310 0.679703 -0.063001 0.034 Uiso 1 1 calc R . . . .
H35B H 0.051842 0.749149 -0.113679 0.034 Uiso 1 1 calc R . . . .
C36 C 0.12477(16) 0.70723(15) 0.01191(15) 0.0241(4) Uani 1 1 d . . . . .
H36A H 0.190247 0.758144 0.006861 0.029 Uiso 1 1 calc R . . . .
H36B H 0.100096 0.725734 0.067638 0.029 Uiso 1 1 calc R . . . .
C37 C 0.11226(18) 0.45834(15) -0.09176(15) 0.0267(4) Uani 1 1 d . . . . .
H37A H 0.147843 0.463610 -0.144774 0.040 Uiso 1 1 calc GR . . . .
H37B H 0.043224 0.408405 -0.109064 0.040 Uiso 1 1 calc GR . . . .
H37C H 0.155379 0.440729 -0.038546 0.040 Uiso 1 1 calc GR . . . .
C38 C 0.41987(15) 0.70264(14) 0.42334(14) 0.0182(4) Uani 1 1 d . . . . .
N39 N 0.48292(14) 0.77449(12) 0.48983(12) 0.0230(4) Uani 1 1 d . . . . .
C40 C 0.56528(18) 0.74638(17) 0.55426(16) 0.0309(5) Uani 1 1 d . . . . .
H40A H 0.548442 0.740315 0.617120 0.037 Uiso 1 1 calc R . . . .
H40B H 0.635854 0.794515 0.559807 0.037 Uiso 1 1 calc R . . . .
C41 C 0.5612(2) 0.6481(2) 0.5076(2) 0.0535(8) Uani 1 1 d . . . . .
H41A H 0.562646 0.601501 0.554344 0.064 Uiso 1 1 calc R . . . .
H41B H 0.622313 0.655263 0.477136 0.064 Uiso 1 1 calc R . . . .
C42 C 0.45592(19) 0.61242(16) 0.43379(16) 0.0299(5) Uani 1 1 d . . . . .
H42A H 0.467566 0.587833 0.373689 0.036 Uiso 1 1 calc R . . . .
H42B H 0.402833 0.560339 0.455806 0.036 Uiso 1 1 calc R . . . .
C43 C 0.4660(2) 0.86956(19) 0.5045(2) 0.0487(7) Uani 1 1 d . . . . .
H43A H 0.402807 0.870722 0.460453 0.073 Uiso 1 1 calc GR . . . .
H43B H 0.527431 0.920874 0.494382 0.073 Uiso 1 1 calc GR . . . .
H43C H 0.456377 0.880049 0.568508 0.073 Uiso 1 1 calc GR . . . .
N44 N 0.6274(3) 0.3142(3) 0.2758(3) 0.0315(9) Uani 0.525(3) 1 d . . P A 1
N45 N 0.7036(3) 0.3447(3) 0.2203(3) 0.0327(10) Uani 0.475(3) 1 d . . P A 2
S46 S 0.71759(6) 0.42084(5) 0.31796(4) 0.04088(16) Uani 1 1 d . . . . .
O47 O 0.69518(19) 0.4105(3) 0.40860(18) 0.1039(12) Uani 1 1 d . . . . .
O48 O 0.82407(17) 0.4644(2) 0.30896(16) 0.0669(7) Uani 1 1 d . . . . .
C49 C 0.6438(2) 0.50284(18) 0.26817(18) 0.0352(5) Uani 1 1 d . . . . .
F50 F 0.68322(16) 0.58892(14) 0.31728(19) 0.0942(9) Uani 1 1 d . U . . .
F51 F 0.54151(13) 0.46993(15) 0.27091(15) 0.0723(6) Uani 1 1 d . U . . .
F52 F 0.6487(2) 0.5131(2) 0.17895(14) 0.0921(8) Uani 1 1 d . U . . .
S53 S 0.6402(2) 0.2542(2) 0.1858(2) 0.0265(5) Uani 0.525(3) 1 d . . P A 1
O54 O 0.5363(3) 0.1895(3) 0.1387(3) 0.0450(10) Uani 0.525(3) 1 d . . P A 1
O55 O 0.7103(2) 0.3082(2) 0.12929(19) 0.0275(7) Uani 0.525(3) 1 d . . P A 1
C59 C 0.6906(4) 0.1609(5) 0.2590(4) 0.056(2) Uani 0.525(3) 1 d D . P A 1
F61 F 0.7199(3) 0.1834(3) 0.3529(3) 0.0670(11) Uani 0.525(3) 1 d D U P A 1
F62 F 0.7764(4) 0.1638(4) 0.2243(5) 0.100(2) Uani 0.525(3) 1 d D U P A 1
F63 F 0.6267(4) 0.0686(3) 0.2471(4) 0.0916(19) Uani 0.525(3) 1 d D U P A 1
S56 S 0.6176(3) 0.2399(3) 0.2049(3) 0.0380(6) Uani 0.475(3) 1 d . U P A 2
O57 O 0.5298(3) 0.2295(3) 0.2531(4) 0.0552(11) Uani 0.475(3) 1 d . U P A 2
O58 O 0.5898(5) 0.2023(3) 0.1066(3) 0.0588(13) Uani 0.475(3) 1 d . U P A 2
C60 C 0.7127(5) 0.1695(5) 0.2418(4) 0.0377(11) Uani 0.475(3) 1 d D U P A 2
F64 F 0.8078(3) 0.2232(2) 0.2925(2) 0.0421(8) Uani 0.475(3) 1 d D U P A 2
F65 F 0.7207(4) 0.1090(3) 0.1732(3) 0.0612(12) Uani 0.475(3) 1 d D U P A 2
F66 F 0.6547(5) 0.1162(4) 0.2976(4) 0.0714(15) Uani 0.475(3) 1 d D U P A 2
N67 N 1.0072(3) 1.0326(3) 0.5502(3) 0.0317(9) Uani 0.5 1 d . . P . .
S68 S 0.8995(4) 0.9499(4) 0.5066(3) 0.0281(8) Uani 0.5 1 d . . P B 3
O69 O 0.8953(4) 0.8787(3) 0.4320(3) 0.0592(12) Uani 0.5 1 d . . P B 3
O70 O 0.8481(4) 0.9104(3) 0.5842(3) 0.0446(10) Uani 0.5 1 d . . P B 3
S71 S 0.8922(4) 0.9346(4) 0.5034(4) 0.0493(15) Uani 0.5 1 d . . P B 4
O72 O 0.8283(4) 0.8385(3) 0.4598(5) 0.0777(18) Uani 0.5 1 d . . P B 4
O73 O 0.9172(5) 0.9586(6) 0.6028(3) 0.080(2) Uani 0.5 1 d . . P B 4
C74 C 0.81299(19) 1.01706(17) 0.45434(16) 0.0395(6) Uani 1 1 d D . . . .
F75 F 0.7117(3) 0.9609(3) 0.4200(4) 0.0633(16) Uani 0.526(8) 1 d D U P B 5
F76 F 0.8060(4) 1.0882(2) 0.5151(2) 0.0471(11) Uani 0.526(8) 1 d D U P B 5
F77 F 0.8498(5) 1.0629(5) 0.3833(3) 0.074(2) Uani 0.526(8) 1 d D U P B 5
F78 F 0.7212(4) 0.9894(5) 0.4843(5) 0.071(2) Uani 0.474(8) 1 d D U P B 6
F79 F 0.8656(5) 1.1093(3) 0.4853(4) 0.068(2) Uani 0.474(8) 1 d D U P B 6
F80 F 0.7917(4) 1.0033(4) 0.3602(2) 0.0479(12) Uani 0.474(8) 1 d D U P B 6
N81 N 0.0616(3) 0.0447(3) 1.0383(3) 0.0275(8) Uani 0.5 1 d . . P . .
O86 O -0.04420(16) 0.09587(17) 0.89026(14) 0.0537(5) Uani 1 1 d . . . . .
S82 S 0.05294(11) 0.09756(11) 0.94460(9) 0.0217(3) Uani 0.5 1 d . . P C 7
O83 O 0.1279(2) 0.1957(2) 0.9644(2) 0.0300(7) Uani 0.5 1 d . . P C 7
C91 C 0.1135(4) 0.0308(4) 0.8671(4) 0.0294(16) Uani 0.504(5) 1 d D . P C 7
F92 F 0.0530(3) -0.0625(3) 0.8428(3) 0.0447(10) Uani 0.504(5) 1 d D U P C 7
F93 F 0.1251(4) 0.0752(4) 0.7891(3) 0.0409(11) Uani 0.504(5) 1 d D U P C 7
F94 F 0.2108(2) 0.0329(2) 0.9127(2) 0.0403(10) Uani 0.504(5) 1 d D U P C 7
S84 S 0.02407(12) 0.05343(12) 0.94387(10) 0.0271(3) Uani 0.5 1 d . . P C 8
O85 O 0.1090(3) 0.1031(3) 1.0222(2) 0.0373(8) Uani 0.5 1 d . . P C 8
C87 C 0.0907(6) 0.0041(5) 0.8608(5) 0.052(3) Uani 0.496(5) 1 d D . P C 8
F88 F 0.0203(4) -0.0490(4) 0.7856(4) 0.089(2) Uani 0.496(5) 1 d D U P C 8
F89 F 0.1589(4) 0.0782(4) 0.8296(4) 0.0657(17) Uani 0.496(5) 1 d D U P C 8
F90 F 0.1444(3) -0.0515(3) 0.9049(4) 0.0764(16) Uani 0.496(5) 1 d D U P C 8


_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 2.0977(13) . ?
Co1 O3 2.0940(13) . ?
Co1 O4 2.1120(13) . ?
Co1 O5 2.1024(13) . ?
Co1 O6 2.0956(13) . ?
Co1 O7 2.1070(14) . ?
N44a S46 1.637(4) . ?
N45b S46 1.677(4) . ?
N44a S53 1.576(5) . ?
S53a O54 1.434(5) . ?
S53a O55 1.423(3) . ?
S53a C59 1.932(8) . ?
C59a F61 1.330(5) . ?
C59a F62 1.312(4) . ?
C59a F63 1.320(5) . ?
N45b S56 1.565(5) . ?
S56b O57 1.435(5) . ?
S56b O58 1.427(6) . ?
S56b C60 1.855(9) . ?
C60b F64 1.323(5) . ?
C60b F65 1.316(5) . ?
C60b F66 1.322(5) . ?
O69c N67 1.489(7) 2_776 ?
S68c N67 1.568(6) 2_776 ?
S71d N67 1.620(7) 2_776 ?
S68c O69 1.420(5) . ?
S68c O70 1.461(6) . ?
S71d O72 1.422(8) . ?
S71d O73 1.407(7) . ?
S68c C74 1.791(5) . ?
S71d C74 1.879(6) . ?
S82g N81 2.200(4) 2_557 ?
S84h N81 1.585(4) 2_557 ?
S82g O83 1.436(3) . ?
S82g C91 1.859(8) . ?
C91g F92 1.324(5) . ?
C91g F93 1.323(4) . ?
C91g F94 1.330(4) . ?
S84h S84 2.317(3) 2_557 ?
S84h O85 1.424(4) . ?
S84h C87 1.832(10) . ?
C87h F88 1.322(5) . ?
C87h F89 1.328(5) . ?
C87h F90 1.327(5) . ?
O2 C8 1.254(2) . ?
O3 C14 1.250(2) . ?
O4 C20 1.243(3) . ?
O5 C26 1.251(2) . ?
O6 C32 1.253(2) . ?
O7 C38 1.245(2) . ?
C8 N9 1.331(3) . ?
C8 C12 1.510(3) . ?
N9 C10 1.468(3) . ?
N9 C13 1.455(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.534(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.526(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N15 1.339(3) . ?
C14 C18 1.502(3) . ?
N15 C16 1.474(3) . ?
N15 C19 1.450(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.522(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.530(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N21 1.329(3) . ?
C20 C24 1.510(3) . ?
N21 C22 1.463(3) . ?
N21 C25 1.456(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.536(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.523(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N27 1.334(2) . ?
C26 C30 1.510(3) . ?
N27 C28 1.469(3) . ?
N27 C31 1.454(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.530(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.538(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N33 1.334(2) . ?
C32 C36 1.511(3) . ?
N33 C34 1.466(2) . ?
N33 C37 1.451(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.535(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.539(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N39 1.330(3) . ?
C38 C42 1.504(3) . ?
N39 C40 1.464(3) . ?
N39 C43 1.449(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.504(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.525(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
S46 O47 1.391(2) . ?
S46 O48 1.397(2) . ?
S46 C49 1.829(2) . ?
C49 F50 1.295(3) . ?
C49 F51 1.307(3) . ?
C49 F52 1.308(3) . ?
N67 N67 1.624(7) 2_776 ?
N67 S68 1.558(7) . ?
N67 S68 1.568(6) 2_776 ?
N67 O69 1.489(7) 2_776 ?
N67 S71 1.734(7) . ?
N67 S71 1.620(7) 2_776 ?
N67 O73 1.663(7) . ?
C74 F75 1.333(3) . ?
C74 F76 1.339(3) . ?
C74 F77 1.328(4) . ?
C74 F78 1.321(3) . ?
C74 F79 1.304(4) . ?
C74 F80 1.322(3) . ?
N81 N81 1.867(8) 2_557 ?
N81 S82 1.577(4) . ?
N81 S82 2.200(4) 2_557 ?
N81 S84 1.585(4) 2_557 ?
N81 S84 1.383(4) . ?
N81 O85 0.950(4) . ?
O86 S82 1.374(2) . ?
O86 S84 1.378(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O55a S53a N44 116.5(3) . . ?
O2 Co1 O4 176.13(5) . . ?
O54a S53a N44 109.0(3) . . ?
O2 Co1 O5 91.13(5) . . ?
O2 Co1 O7 88.84(5) . . ?
O58b S56b N45 110.3(4) . . ?
O57b S56b N45 115.8(4) . . ?
O3 Co1 O2 94.29(5) . . ?
O3 Co1 O4 83.23(5) . . ?
S53a N44a S46 119.4(2) . . ?
S56b N45b S46 119.3(3) . . ?
F61a C59a S53 117.3(4) . . ?
F62a C59a S53 99.8(4) . . ?
F63a C59a S53 117.2(4) . . ?
O55a S53a O54 118.5(3) . . ?
N44a S53a C59 94.0(2) . . ?
O55a S53a C59 116.2(3) . . ?
O54a S53a C59 98.8(3) . . ?
F62a C59a F61 108.9(5) . . ?
F63a C59a F61 104.6(6) . . ?
F62a C59a F63 108.7(6) . . ?
F64b C60b S56 114.8(4) . . ?
F66b C60b S56 95.2(4) . . ?
F65b C60b S56 114.5(5) . . ?
O58b S56b O57 116.4(4) . . ?
O57b S56b C60 118.0(3) . . ?
N45b S56b C60 96.9(3) . . ?
O3 Co1 O5 174.53(5) . . ?
O3 Co1 O6 89.71(5) . . ?
O3 Co1 O7 87.87(5) . . ?
O5 Co1 O4 91.32(5) . . ?
O5 Co1 O7 91.46(5) . . ?
O6 Co1 O2 90.48(5) . . ?
O6 Co1 O4 92.47(5) . . ?
O6 Co1 O5 91.03(5) . . ?
O6 Co1 O7 177.43(5) . . ?
O7 Co1 O4 88.10(6) . . ?
C8 O2 Co1 129.32(12) . . ?
C14 O3 Co1 133.27(13) . . ?
C20 O4 Co1 130.11(13) . . ?
O58b S56b C60 96.3(3) . . ?
F66b C60b F64 110.0(6) . . ?
F65b C60b F64 112.5(5) . . ?
F65b C60b F66 108.2(6) . . ?
O70c S68c N67 108.5(3) . . ?
O73d S71d N67 62.9(4) . . ?
S68c O69c N67 65.2(3) . 2_776 ?
O70c S68c N67 152.0(4) . 2_776 ?
O69c S68c N67 59.5(3) . 2_776 ?
O73d S71d N67 115.8(5) . 2_776 ?
O69c S68c N67 120.4(4) . . ?
S71d O73d N67 68.2(3) . . ?
O72d S71d N67 158.5(4) . . ?
O72d S71d N67 106.1(4) . 2_776 ?
O69c S68c O70 115.5(5) . . ?
O73d S71d O72 121.9(6) . . ?
O73d S71d C74 105.8(4) . . ?
O70c S68c C74 101.6(3) . . ?
O69c S68c C74 104.7(3) . . ?
O72d S71d C74 104.0(4) . . ?
C91g S82g N81 89.3(2) . 2_557 ?
O85h S84h N81 117.1(2) . 2_557 ?
O83g S82g N81 162.12(18) . 2_557 ?
O83g S82g N81 108.3(2) . . ?
F94g C91g S82 109.7(4) . . ?
F92g C91g S82 111.4(4) . . ?
C26 O5 Co1 134.74(12) . . ?
C32 O6 Co1 133.17(12) . . ?
C38 O7 Co1 131.86(13) . . ?
O2 C8 N9 124.16(17) . . ?
O2 C8 C12 127.15(17) . . ?
N9 C8 C12 108.66(16) . . ?
C8 N9 C10 113.84(16) . . ?
C8 N9 C13 125.37(17) . . ?
C13 N9 C10 120.47(17) . . ?
N9 C10 H10A 111.3 . . ?
N9 C10 H10B 111.3 . . ?
N9 C10 C11 102.44(17) . . ?
H10A C10 H10B 109.2 . . ?
C11 C10 H10A 111.3 . . ?
C11 C10 H10B 111.3 . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C12 C11 C10 103.84(17) . . ?
C12 C11 H11A 111.0 . . ?
C12 C11 H11B 111.0 . . ?
C8 C12 C11 103.49(16) . . ?
F93g C91g S82 109.8(4) . . ?
O83g S82g C91 104.1(2) . . ?
F93g C91g F92 109.3(6) . . ?
F93g C91g F94 107.8(5) . . ?
F92g C91g F94 108.8(5) . . ?
F90h C87h S84 109.6(5) . . ?
C87h S84h S84 111.8(2) . 2_557 ?
F89h C87h S84 109.6(5) . . ?
F88h C87h S84 111.5(5) . . ?
O85h S84h S84 81.46(16) . 2_557 ?
O85h S84h C87 104.4(3) . . ?
F90h C87h F89 109.4(7) . . ?
F88h C87h F89 107.3(6) . . ?
F88h C87h F90 109.4(7) . . ?
N44a S46 C49 99.20(15) . . ?
N45b S46 C49 100.55(16) . . ?
O69c N67 N67 112.2(4) 2_776 2_776 ?
S68c N67 N67 58.4(3) 2_776 2_776 ?
S71d N67 N67 64.6(3) 2_776 2_776 ?
S68c N67 N67 59.0(3) . 2_776 ?
S68c N67 S68 117.4(3) . 2_776 ?
O69c N67 S68 165.4(4) 2_776 . ?
O69c N67 S68 55.3(3) 2_776 2_776 ?
S71d N67 S71 122.2(3) 2_776 . ?
O73d N67 S71 48.9(3) . . ?
S71d N67 O73 157.5(4) 2_776 . ?
F77e C74 F75 107.4(4) . . ?
F75e C74 F76 105.4(3) . . ?
F77e C74 F76 105.4(3) . . ?
C8 C12 H12A 111.1 . . ?
C8 C12 H12B 111.1 . . ?
C11 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
H12A C12 H12B 109.0 . . ?
N9 C13 H13A 109.5 . . ?
N9 C13 H13B 109.5 . . ?
N9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 N15 123.16(19) . . ?
O3 C14 C18 127.93(18) . . ?
N15 C14 C18 108.88(17) . . ?
C14 N15 C16 113.04(18) . . ?
C14 N15 C19 124.08(19) . . ?
C19 N15 C16 122.21(18) . . ?
N15 C16 H16A 111.2 . . ?
N15 C16 H16B 111.2 . . ?
N15 C16 C17 103.06(18) . . ?
H16A C16 H16B 109.1 . . ?
C17 C16 H16A 111.2 . . ?
C17 C16 H16B 111.2 . . ?
C16 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
C16 C17 C18 104.00(19) . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
C14 C18 C17 104.35(18) . . ?
C14 C18 H18A 110.9 . . ?
C14 C18 H18B 110.9 . . ?
C17 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
N15 C19 H19A 109.5 . . ?
N15 C19 H19B 109.5 . . ?
N15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 N21 125.2(2) . . ?
O4 C20 C24 126.71(19) . . ?
N21 C20 C24 108.12(19) . . ?
C20 N21 C22 114.3(2) . . ?
C20 N21 C25 123.5(2) . . ?
C25 N21 C22 121.8(2) . . ?
N21 C22 H22A 111.3 . . ?
N21 C22 H22B 111.3 . . ?
N21 C22 C23 102.41(19) . . ?
H22A C22 H22B 109.2 . . ?
C23 C22 H22A 111.3 . . ?
C23 C22 H22B 111.3 . . ?
C22 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.0 . . ?
C24 C23 C22 103.45(19) . . ?
C24 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
C20 C24 C23 104.0(2) . . ?
C20 C24 H24A 111.0 . . ?
C20 C24 H24B 111.0 . . ?
C23 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
N21 C25 H25A 109.5 . . ?
N21 C25 H25B 109.5 . . ?
N21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 N27 123.35(18) . . ?
O5 C26 C30 127.63(17) . . ?
N27 C26 C30 109.01(16) . . ?
C26 N27 C28 113.44(16) . . ?
C26 N27 C31 124.16(17) . . ?
C31 N27 C28 121.68(17) . . ?
N27 C28 H28A 111.2 . . ?
N27 C28 H28B 111.2 . . ?
N27 C28 C29 103.00(15) . . ?
H28A C28 H28B 109.1 . . ?
C29 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
C28 C29 H29A 111.0 . . ?
C28 C29 H29B 111.0 . . ?
C28 C29 C30 103.84(16) . . ?
H29A C29 H29B 109.0 . . ?
C30 C29 H29A 111.0 . . ?
C30 C29 H29B 111.0 . . ?
C26 C30 C29 104.03(15) . . ?
C26 C30 H30A 111.0 . . ?
C26 C30 H30B 111.0 . . ?
C29 C30 H30A 111.0 . . ?
C29 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?
N27 C31 H31A 109.5 . . ?
N27 C31 H31B 109.5 . . ?
N27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 N33 123.21(18) . . ?
O6 C32 C36 127.70(18) . . ?
N33 C32 C36 109.06(16) . . ?
C32 N33 C34 114.28(16) . . ?
C32 N33 C37 124.44(16) . . ?
C37 N33 C34 120.67(16) . . ?
N33 C34 H34A 111.1 . . ?
N33 C34 H34B 111.1 . . ?
N33 C34 C35 103.34(16) . . ?
H34A C34 H34B 109.1 . . ?
C35 C34 H34A 111.1 . . ?
C35 C34 H34B 111.1 . . ?
C34 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
C34 C35 C36 104.62(16) . . ?
H35A C35 H35B 108.9 . . ?
C36 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
C32 C36 C35 104.04(17) . . ?
C32 C36 H36A 110.9 . . ?
C32 C36 H36B 110.9 . . ?
C35 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 109.0 . . ?
N33 C37 H37A 109.5 . . ?
N33 C37 H37B 109.5 . . ?
N33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C38 N39 123.34(17) . . ?
O7 C38 C42 127.67(18) . . ?
N39 C38 C42 108.98(17) . . ?
C38 N39 C40 114.28(17) . . ?
C38 N39 C43 123.54(17) . . ?
C43 N39 C40 121.90(18) . . ?
N39 C40 H40A 111.0 . . ?
N39 C40 H40B 111.0 . . ?
N39 C40 C41 103.68(18) . . ?
H40A C40 H40B 109.0 . . ?
C41 C40 H40A 111.0 . . ?
C41 C40 H40B 111.0 . . ?
C40 C41 H41A 110.5 . . ?
C40 C41 H41B 110.5 . . ?
C40 C41 C42 106.22(19) . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
C38 C42 C41 104.34(18) . . ?
C38 C42 H42A 110.9 . . ?
C38 C42 H42B 110.9 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
N39 C43 H43A 109.5 . . ?
N39 C43 H43B 109.5 . . ?
N39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O47 S46 N44 91.30(19) . . ?
O47 S46 N45 136.2(2) . . ?
O47 S46 O48 118.97(15) . . ?
O47 S46 C49 104.62(15) . . ?
O48 S46 N44 133.21(17) . . ?
O48 S46 N45 87.02(18) . . ?
O48 S46 C49 105.55(12) . . ?
F50 C49 S46 109.41(18) . . ?
F50 C49 F51 107.5(2) . . ?
F50 C49 F52 108.9(3) . . ?
F51 C49 S46 112.10(18) . . ?
F51 C49 F52 106.4(2) . . ?
F52 C49 S46 112.31(17) . . ?
N67 N67 S71 57.6(3) 2_776 . ?
N67 N67 O73 102.7(4) 2_776 . ?
F79f C74 F78 110.3(4) . . ?
F78f C74 F80 108.7(4) . . ?
F79f C74 F80 111.0(3) . . ?
N81 N81 S82 44.71(18) 2_557 2_557 ?
S84h N81 N81 46.35(18) 2_557 2_557 ?
S82g N81 N81 78.9(2) . 2_557 ?
S84h N81 N81 56.04(19) . 2_557 ?
O85h N81 N81 128.6(4) . 2_557 ?
S82g N81 S82 123.6(2) . 2_557 ?
O85h N81 S84 72.6(3) . . ?
O85h N81 S84 174.9(4) . 2_557 ?
S84h N81 S84 102.4(2) . 2_557 ?
N67 S68c N67 62.6(3) . 2_776 ?
N67 S71d N67 57.8(3) 2_776 . ?
N67 S68c C74 103.5(3) . . ?
N67 S71d C74 93.5(3) . . ?
N67 S71d C74 100.3(4) 2_776 . ?
N67 S68c C74 106.3(3) 2_776 . ?
N81 S82g N81 56.4(2) . 2_557 ?
N81 S84h N81 77.6(2) . 2_557 ?
N81 S82g C91 102.3(2) . . ?
N81 S84h S84 41.94(17) . 2_557 ?
N81 S84h S84 35.67(14) 2_557 2_557 ?
N81 O85h S84 67.9(3) . . ?
N81 S84h O85 39.52(19) . . ?
N81 S84h C87 101.0(3) 2_557 . ?
N81 S84h C87 113.8(3) . . ?
O86 S82g N81 122.56(19) . . ?
O86 S84h N81 139.5(2) . . ?
O86 S84h N81 99.56(18) . 2_557 ?
O86 S82g N81 74.75(15) . 2_557 ?
O86 S82g O83 111.92(18) . . ?
O86 S82g C91 105.52(18) . . ?
O86 S84h S84 124.57(15) . 2_557 ?
O86 S84h O85 125.4(2) . . ?
O86 S84h C87 106.5(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
O85h S84h C87h F89h -64.5(5) . . . . ?
O85h S84h C87h F90h 55.5(5) . . . . ?
O83g S82g C91g F92g 179.6(4) . . . . ?
S84h S84h C87h F89h -151.0(4) 2_557 . . . ?
N45b S56b C60b F64b 18.4(5) . . . . ?
O58b S56b C60b F65b -2.6(6) . . . . ?
O85h S84h C87h F88h 176.7(5) . . . . ?
O57b S56b C60b F65b 121.8(5) . . . . ?
O57b S56b C60b F64b -105.8(5) . . . . ?
S84h S84h C87h F90h -31.0(5) 2_557 . . . ?
O83g S82g C91g F93g -59.2(4) . . . . ?
O58b S56b C60b F66b -115.4(5) . . . . ?
O83g S82g C91g F94g 59.1(4) . . . . ?
O57b S56b C60b F66b 9.1(6) . . . . ?
S84h S84h C87h F88h 90.3(5) 2_557 . . . ?
N45b S56b C60b F66b 133.2(4) . . . . ?
O58b S56b C60b F64b 129.8(5) . . . . ?
N45b S56b C60b F65b -114.0(5) . . . . ?
O72d S71d O73d N67 155.9(5) . . . . ?
O70c S68c O69c N67 -148.6(5) . . . 2_776 ?
C87h S84h O85h N81 -110.0(4) . . . . ?
S84h S84h O85h N81 0.4(3) 2_557 . . . ?
S56b N45b S46 O47 23.2(4) . . . . ?
S53a N44a S46 O47 -153.8(3) . . . . ?
S53a N44a S46 O48 -20.4(4) . . . . ?
S56b N45b S46 O48 153.5(3) . . . . ?
S56b N45b S46 C49 -101.3(3) . . . . ?
S53a N44a S46 C49 101.2(3) . . . . ?
Co1 O2 C8 N9 155.74(15) . . . . ?
Co1 O2 C8 C12 -26.8(3) . . . . ?
Co1 O3 C14 N15 -176.06(14) . . . . ?
Co1 O3 C14 C18 1.9(3) . . . . ?
Co1 O4 C20 N21 114.1(2) . . . . ?
Co1 O4 C20 C24 -66.6(3) . . . . ?
Co1 O5 C26 N27 -175.05(13) . . . . ?
Co1 O5 C26 C30 3.6(3) . . . . ?
Co1 O6 C32 N33 -176.14(12) . . . . ?
Co1 O6 C32 C36 6.0(3) . . . . ?
Co1 O7 C38 N39 152.80(15) . . . . ?
Co1 O7 C38 C42 -28.7(3) . . . . ?
N44a S46 C49 F50 158.4(2) . . . . ?
N45b S46 C49 F50 -151.5(2) . . . . ?
N45b S46 C49 F51 89.3(2) . . . . ?
N44a S46 C49 F51 39.3(2) . . . . ?
N45b S46 C49 F52 -30.4(3) . . . . ?
N44a S46 C49 F52 -80.5(2) . . . . ?
O69c N67 S68c O69c 71.0(15) 2_776 . . . ?
N67 N67 S71d C74 -100.0(4) 2_776 . . . ?
S71d N67 S71d O72d 45.1(14) 2_776 . . . ?
S68c N67 S68c O69c 14.8(4) 2_776 . . . ?
S71d N67 S71d O73d 154.0(5) 2_776 . . . ?
S71d N67 O73d S71d -75.0(10) 2_776 . . . ?
O73d N67 S71d O72d -108.9(15) . . . . ?
S68c N67 S68c O70c 151.0(5) 2_776 . . . ?
N67 N67 S68c C74 -101.6(3) 2_776 . . . ?
O69c N67 S68c O70c -152.8(12) 2_776 . . . ?
S71d N67 S71d N67 0.000(1) 2_776 . . 2_776 ?
O69c N67 S68c N67 56.2(13) 2_776 . . 2_776 ?
S68c N67 S68c N67 -0.001(2) 2_776 . . 2_776 ?
O73d N67 S71d N67 -154.0(5) . . . 2_776 ?
O69c N67 S68c C74 -45.4(14) 2_776 . . . ?
S68c N67 S68c C74 -101.6(3) 2_776 . . . ?
O73d N67 S71d C74 106.0(4) . . . . ?
S71d N67 S71d C74 -100.0(4) 2_776 . . . ?
S82g N81 S82g O83g 169.6(2) 2_557 . . . ?
O85h N81 S84h S84h -179.3(5) . . . 2_557 ?
S84h N81 S84h C87h -96.7(3) 2_557 . . . ?
S84h N81 S84h O85h 179.3(5) 2_557 . . . ?
O85h N81 S84h C87h 83.9(4) . . . . ?
S82g N81 S82g C91g -80.8(3) 2_557 . . . ?
O85h N81 S84h N81 -179.3(5) . . . 2_557 ?
S84h N81 S84h N81 0.000(0) 2_557 . . 2_557 ?
S82g N81 S82g N81 0.000(1) 2_557 . . 2_557 ?
S82g N81 S82g O86 36.9(3) 2_557 . . . ?
S84h N81 S84h O86 90.3(4) 2_557 . . . ?
O85h N81 S84h O86 -89.1(4) . . . . ?
O2 C8 N9 C10 178.7(2) . . . . ?
O2 C8 N9 C13 5.1(3) . . . . ?
O2 C8 C12 C11 164.5(2) . . . . ?
O3 C14 N15 C16 174.78(19) . . . . ?
O3 C14 N15 C19 4.0(3) . . . . ?
O3 C14 C18 C17 168.8(2) . . . . ?
O4 C20 N21 C22 179.7(2) . . . . ?
O4 C20 N21 C25 -8.6(4) . . . . ?
O4 C20 C24 C23 -162.4(2) . . . . ?
O5 C26 N27 C28 174.49(17) . . . . ?
O5 C26 N27 C31 4.1(3) . . . . ?
O5 C26 C30 C29 168.83(18) . . . . ?
O6 C32 N33 C34 -178.62(17) . . . . ?
O6 C32 N33 C37 -7.6(3) . . . . ?
O6 C32 C36 C35 -168.29(18) . . . . ?
O7 C38 N39 C40 177.26(19) . . . . ?
O7 C38 N39 C43 3.3(3) . . . . ?
O7 C38 C42 C41 172.8(2) . . . . ?
C8 N9 C10 C11 16.3(3) . . . . ?
N9 C8 C12 C11 -17.7(2) . . . . ?
N9 C10 C11 C12 -25.9(2) . . . . ?
C10 C11 C12 C8 26.6(2) . . . . ?
C12 C8 N9 C10 0.8(3) . . . . ?
C12 C8 N9 C13 -172.7(2) . . . . ?
C13 N9 C10 C11 -169.8(2) . . . . ?
C14 N15 C16 C17 18.5(2) . . . . ?
N15 C14 C18 C17 -13.0(2) . . . . ?
N15 C16 C17 C18 -25.0(2) . . . . ?
C16 C17 C18 C14 23.5(2) . . . . ?
C18 C14 N15 C16 -3.5(2) . . . . ?
C18 C14 N15 C19 -174.2(2) . . . . ?
C19 N15 C16 C17 -170.5(2) . . . . ?
C20 N21 C22 C23 -17.2(3) . . . . ?
N21 C20 C24 C23 17.0(2) . . . . ?
N21 C22 C23 C24 26.1(3) . . . . ?
C22 C23 C24 C20 -26.4(2) . . . . ?
C24 C20 N21 C22 0.3(3) . . . . ?
C24 C20 N21 C25 172.0(3) . . . . ?
C25 N21 C22 C23 170.9(2) . . . . ?
C26 N27 C28 C29 19.2(2) . . . . ?
N27 C26 C30 C29 -12.3(2) . . . . ?
N27 C28 C29 C30 -25.2(2) . . . . ?
C28 C29 C30 C26 23.1(2) . . . . ?
C30 C26 N27 C28 -4.4(2) . . . . ?
C30 C26 N27 C31 -174.78(19) . . . . ?
C31 N27 C28 C29 -170.12(19) . . . . ?
C32 N33 C34 C35 -13.0(2) . . . . ?
N33 C32 C36 C35 13.6(2) . . . . ?
N33 C34 C35 C36 20.3(2) . . . . ?
C34 C35 C36 C32 -20.7(2) . . . . ?
C36 C32 N33 C34 -0.4(2) . . . . ?
C36 C32 N33 C37 170.63(17) . . . . ?
C37 N33 C34 C35 175.63(17) . . . . ?
C38 N39 C40 C41 10.9(3) . . . . ?
N39 C38 C42 C41 -8.4(3) . . . . ?
N39 C40 C41 C42 -15.4(3) . . . . ?
C40 C41 C42 C38 14.7(3) . . . . ?
C42 C38 N39 C40 -1.5(2) . . . . ?
C42 C38 N39 C43 -175.5(2) . . . . ?
C43 N39 C40 C41 -175.0(3) . . . . ?
S46 N44a S53a O54a -155.7(3) . . . . ?
S46 N45b S56b C60b -102.2(3) . . . . ?
N81 N81 S82g O86 36.9(3) 2_557 . . . ?
S46 N44a S53a O55a -18.3(4) . . . . ?
S46 N45b S56b O58b 158.4(3) . . . . ?
S46 N45b S56b O57b 23.5(5) . . . . ?
N81 N81 S84h O86 90.3(4) 2_557 . . . ?
S46 N44a S53a C59a 103.6(3) . . . . ?
O47 S46 C49 F50 64.6(3) . . . . ?
O47 S46 C49 F51 -54.5(2) . . . . ?
O47 S46 C49 F52 -174.3(2) . . . . ?
O48 S46 C49 F50 -61.7(2) . . . . ?
O48 S46 C49 F51 179.2(2) . . . . ?
O48 S46 C49 F52 59.4(2) . . . . ?
N67 S68c O69c N67 -15.2(5) . . . 2_776 ?
N67 S71d O73d N67 24.3(4) 2_776 . . . ?
N67 N67 S71d O73d 154.0(5) 2_776 . . . ?
N67 N67 S71d O72d 45.1(14) 2_776 . . . ?
N67 N67 S68c O69c 14.8(4) 2_776 . . . ?
N67 N67 O73d S71d -22.3(4) 2_776 . . . ?
N67 N67 S68c O70c 151.0(5) 2_776 . . . ?
C74 S68c O69c N67 100.5(4) . . . 2_776 ?
C74 S71d O73d N67 -85.8(3) . . . . ?
N81 S82g C91g F92g 66.8(4) . . . . ?
N81 S84h C87h F90h 14.7(5) . . . . ?
N81 S84h C87h F88h 54.7(5) 2_557 . . . ?
N81 S84h C87h F89h 173.5(5) 2_557 . . . ?
N81 S82g C91g F94g -109.0(3) 2_557 . . . ?
N81 S82g C91g F92g 11.6(4) 2_557 . . . ?
N81 S82g C91g F94g -53.7(4) . . . . ?
N81 S82g C91g F93g -171.9(4) . . . . ?
N81 S84h C87h F90h -66.5(4) 2_557 . . . ?
N81 S84h C87h F89h -105.3(5) . . . . ?
N81 S84h C87h F88h 135.9(5) . . . . ?
N81 S82g C91g F93g 132.8(4) 2_557 . . . ?
N81 S84h O85h N81 0.7(5) 2_557 . . . ?
N81 N81 O85h S84h -0.7(5) 2_557 . . . ?
N81 N81 S82g O83g 169.6(2) 2_557 . . . ?
N81 N81 S84h O85h 179.3(5) 2_557 . . . ?
N81 N81 S82g C91g -80.8(3) 2_557 . . . ?
N81 N81 S84h C87h -96.7(3) 2_557 . . . ?
N81 N81 S84h S84h 0.000(0) 2_557 . . 2_557 ?
O86 S82g C91g F93g 58.8(4) . . . . ?
O86 S82g C91g F92g -62.4(4) . . . . ?
O86 S84h C87h F90h -170.1(4) . . . . ?
O86 S84h C87h F89h 69.9(5) . . . . ?
O86 S82g C91g F94g 177.1(3) . . . . ?
O86 S84h C87h F88h -48.8(6) . . . . ?
O86 S84h O85h N81 127.1(3) . . . . ?

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

data_kb2115
_database_code_depnum_ccdc_archive 'CCDC 1587589'
_audit_update_record             
;
2017-11-25 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;
_audit_creation_date             2017-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H24 Co N6, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C10 H24 Co F12 N8 O8 S4'
_chemical_formula_weight         799.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co N12 C18 H24 O6 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   11.2674(6)
_cell_length_b                   12.6042(5)
_cell_length_c                   19.7795(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2809.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3516
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      28.9030
_cell_measurement_theta_min      3.1740
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5978
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.634
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   48.50   0.7500  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0732   77.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega   -9.00   87.75   0.7500  110.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000    0.0000 129

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   89.25   0.7500  110.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000 -120.0000 107
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0374588000
_diffrn_orient_matrix_UB_12      0.0444690000
_diffrn_orient_matrix_UB_13      0.0051809000
_diffrn_orient_matrix_UB_21      -0.0478240000
_diffrn_orient_matrix_UB_22      -0.0344426000
_diffrn_orient_matrix_UB_23      0.0079532000
_diffrn_orient_matrix_UB_31      0.0165515000
_diffrn_orient_matrix_UB_32      0.0012691000
_diffrn_orient_matrix_UB_33      0.0345838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1874
_reflns_number_total             2192
_reflns_odcompleteness_completeness 89.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+2.5598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups, All N(H,H) groups
2. Others
 Sof(N3)=Sof(H3A)=Sof(H3B)=Sof(H8BC)=Sof(H8BD)=1-FVAR(1)
 Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(H8AA)=Sof(H8AB)=FVAR(1)
 Sof(N5)=Sof(H5A)=Sof(H5B)=Sof(H9BC)=Sof(H9BD)=1-FVAR(2)
 Sof(N4)=Sof(H4A)=Sof(H4B)=Sof(H9AA)=Sof(H9AB)=FVAR(2)
 Sof(N7)=Sof(H7A)=Sof(H7B)=Sof(H10C)=Sof(H10D)=1-FVAR(3)
 Sof(N6)=Sof(H6A)=Sof(H6B)=Sof(H10A)=Sof(H10B)=FVAR(3)
 Sof(O23)=Sof(O24)=1-FVAR(4)
 Sof(O21)=Sof(O22)=FVAR(4)
 Sof(F29)=Sof(F30)=Sof(F31)=1-FVAR(5)
 Sof(F26)=Sof(F27)=Sof(F28)=FVAR(5)
 Fixed Sof: N19(0.5)
3.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B), N7(H7A,H7B),
 C8(H8AA,H8AB), C8(H8BC,H8BD), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B),
 C10(H10C,H10D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.000000 0.19544(3) 0.750000 0.01479(14) Uani 1 2 d S T P . .
N2 N -0.1298(3) 0.3124(2) 0.71818(14) 0.0223(9) Uani 0.752(5) 1 d . . . A 1
H2A H -0.201888 0.297467 0.736570 0.027 Uiso 0.752(5) 1 calc R . . A 1
H2B H -0.107294 0.378271 0.731992 0.027 Uiso 0.752(5) 1 calc R . . A 1
N3 N -0.1559(8) 0.2119(6) 0.6858(4) 0.021(3) Uiso 0.248(5) 1 d . . . A 2
H3A H -0.164647 0.153547 0.659191 0.026 Uiso 0.248(5) 1 calc R . . A 2
H3B H -0.222342 0.219450 0.711533 0.026 Uiso 0.248(5) 1 calc R . . A 2
N4 N 0.0517(3) 0.2108(2) 0.64503(13) 0.0208(9) Uani 0.757(5) 1 d . . . A 3
H4A H 0.131618 0.219722 0.641762 0.025 Uiso 0.757(5) 1 calc R . . A 3
H4B H 0.031134 0.151409 0.621648 0.025 Uiso 0.757(5) 1 calc R . . A 3
N5 N 0.0666(9) 0.3100(6) 0.6768(4) 0.021(3) Uani 0.243(5) 1 d . . . A 4
H5A H 0.066211 0.376288 0.694997 0.026 Uiso 0.243(5) 1 calc R . . A 4
H5B H 0.142403 0.293502 0.664892 0.026 Uiso 0.243(5) 1 calc R . . A 4
N6 N -0.1200(3) 0.06259(19) 0.73183(14) 0.0200(8) Uani 0.753(5) 1 d . . . A 5
H6A H -0.191301 0.074751 0.752015 0.024 Uiso 0.753(5) 1 calc R . . A 5
H6B H -0.132202 0.054096 0.686672 0.024 Uiso 0.753(5) 1 calc R . . A 5
N7 N -0.0760(8) 0.0657(6) 0.8066(4) 0.014(2) Uani 0.247(5) 1 d . . . A 6
H7A H -0.036129 0.055889 0.846094 0.017 Uiso 0.247(5) 1 calc R . . A 6
H7B H -0.153666 0.078757 0.816140 0.017 Uiso 0.247(5) 1 calc R . . A 6
C8 C -0.1366(3) 0.3084(2) 0.64339(13) 0.0275(7) Uani 1 1 d . . . . .
H8AA H -0.179113 0.371463 0.625988 0.033 Uiso 0.752(5) 1 calc R . . A 1
H8AB H -0.180092 0.244075 0.628800 0.033 Uiso 0.752(5) 1 calc R . . A 1
H8BC H -0.149059 0.373072 0.670875 0.033 Uiso 0.248(5) 1 calc R . . A 2
H8BD H -0.193817 0.309302 0.605405 0.033 Uiso 0.248(5) 1 calc R . . A 2
C9 C -0.0119(3) 0.3062(2) 0.61660(13) 0.0261(7) Uani 1 1 d . . . . .
H9AA H 0.030258 0.371839 0.629888 0.031 Uiso 0.757(5) 1 calc R . . A 3
H9AB H -0.013173 0.302240 0.566619 0.031 Uiso 0.757(5) 1 calc R . . A 3
H9BC H 0.002270 0.240441 0.590400 0.031 Uiso 0.243(5) 1 calc R . . A 4
H9BD H 0.002791 0.367981 0.586890 0.031 Uiso 0.243(5) 1 calc R . . A 4
C10 C -0.0641(3) -0.03350(18) 0.76059(16) 0.0304(7) Uani 1 1 d . . . . .
H10A H -0.104334 -0.097951 0.743501 0.037 Uiso 0.753(5) 1 calc R . . A 5
H10B H -0.070200 -0.032676 0.810514 0.037 Uiso 0.753(5) 1 calc R . . A 5
H10C H -0.083834 -0.099001 0.785807 0.037 Uiso 0.247(5) 1 calc R . . A 6
H10D H -0.116958 -0.027923 0.720784 0.037 Uiso 0.247(5) 1 calc R . . A 6
N11 N 0.500000 0.1996(2) 0.750000 0.0246(8) Uani 1 2 d S T P . .
S12 S 0.41979(7) 0.14281(5) 0.69608(3) 0.02259(19) Uani 1 1 d . . . . .
O13 O 0.32363(19) 0.21163(15) 0.67973(9) 0.0330(5) Uani 1 1 d . . . . .
O14 O 0.39295(19) 0.03360(14) 0.70824(10) 0.0334(5) Uani 1 1 d . . . . .
C15 C 0.5150(3) 0.1426(2) 0.62110(14) 0.0290(7) Uani 1 1 d . . . . .
F16 F 0.54995(17) 0.23985(13) 0.60607(9) 0.0439(5) Uani 1 1 d . . . . .
F17 F 0.61098(17) 0.08417(14) 0.63355(9) 0.0439(5) Uani 1 1 d . . . . .
F18 F 0.45832(18) 0.10191(15) 0.56925(8) 0.0465(5) Uani 1 1 d . . . . .
N19 N 0.0170(4) 0.0395(3) 0.5337(2) 0.0217(11) Uani 0.5 1 d . . . B .
S20 S 0.11816(7) 0.01786(5) 0.48064(4) 0.0311(2) Uani 1 1 d . . . . .
O21 O 0.1014(6) -0.0190(4) 0.4202(2) 0.0269(14) Uani 0.494(8) 1 d . . . B 7
O22 O 0.2054(5) 0.1082(3) 0.4935(2) 0.0283(17) Uani 0.494(8) 1 d . . . B 7
O23 O 0.1624(6) 0.0148(4) 0.4084(2) 0.0311(14) Uani 0.506(8) 1 d . . . B 8
O24 O 0.1140(5) 0.1081(3) 0.5142(2) 0.0356(18) Uani 0.506(8) 1 d . . . B 8
C25 C 0.2003(3) -0.0866(2) 0.52495(14) 0.0295(7) Uani 1 1 d . . . . .
F26 F 0.1927(6) -0.1774(3) 0.4906(3) 0.0423(19) Uani 0.492(10) 1 d . . . C 9
F27 F 0.1549(8) -0.0952(4) 0.5832(2) 0.046(2) Uani 0.492(10) 1 d . . . C 9
F28 F 0.3085(4) -0.0533(5) 0.5240(3) 0.0427(16) Uani 0.492(10) 1 d . . . C 9
F29 F 0.1390(5) -0.1766(3) 0.5278(3) 0.0371(17) Uani 0.508(10) 1 d . . . C 10
F30 F 0.2286(7) -0.0645(4) 0.59279(18) 0.0374(15) Uani 0.508(10) 1 d . . . C 10
F31 F 0.3062(4) -0.1089(6) 0.4979(3) 0.0428(17) Uani 0.508(10) 1 d . . . C 10


_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 N2 2.170(3) . ?
Co1 N2 2.170(3) 4_556 ?
N2a H2A 0.9100 . ?
N2a H2B 0.9100 . ?
Co1 N3 2.177(9) . ?
Co1 N3 2.177(9) 4_556 ?
N3b H3A 0.9100 . ?
N3b H3B 0.9100 . ?
Co1 N4 2.165(3) . ?
Co1 N4 2.165(3) 4_556 ?
N4c H4A 0.9100 . ?
N4c H4B 0.9100 . ?
Co1 N5 2.178(8) 4_556 ?
Co1 N5 2.178(8) . ?
N5d H5A 0.9100 . ?
N5d H5B 0.9100 . ?
Co1 N6 2.182(3) 4_556 ?
Co1 N6 2.182(3) . ?
N6e H6A 0.9100 . ?
N6e H6B 0.9100 . ?
Co1 N7 2.159(8) . ?
Co1 N7 2.159(8) 4_556 ?
N7f H7A 0.9100 . ?
N7f H7B 0.9100 . ?
N2a C8 1.482(4) . ?
N3b C8 1.494(8) . ?
N4c C9 1.508(4) . ?
N5d C9 1.484(9) . ?
N7f C10 1.552(8) . ?
N6e C10 1.479(4) . ?
O21g N19 1.636(8) 5_556 ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C9 1.502(4) . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C10 C10 1.503(6) 4_556 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
N11 S12 1.5704(14) . ?
N11 S12 1.5704(14) 4_656 ?
S12 O13 1.425(2) . ?
S12 O14 1.4298(18) . ?
S12 C15 1.830(3) . ?
C15 F16 1.321(3) . ?
C15 F17 1.332(3) . ?
C15 F18 1.312(3) . ?
N19 N19 1.707(8) 5_556 ?
N19 S20 1.709(5) 5_556 ?
N19 S20 1.573(4) . ?
N19 O21 1.636(8) 5_556 ?
N19 O24 1.445(7) . ?
S20 N19 1.709(5) 5_556 ?
S20 O21 1.296(4) . ?
S20 O22 1.526(4) . ?
S20 O23 1.514(5) . ?
S20 O24 1.318(4) . ?
S20 C25 1.833(3) . ?
C25 F26 1.333(5) . ?
C25 F27 1.265(5) . ?
C25 F28 1.289(5) . ?
C25 F29 1.329(5) . ?
C25 F30 1.407(5) . ?
C25 F31 1.337(5) . ?

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
N2a Co1 N2 94.40(16) . 4_556 ?
Co1 N2a H2A 110.2 . . ?
Co1 N2a H2B 110.2 . . ?
H2Aa N2a H2B 108.5 . . ?
N3b Co1 N3 169.1(4) . 4_556 ?
Co1 N3b H3A 110.4 . . ?
H3Ab N3b H3B 108.6 . . ?
C9 C8 H8AA 110.2 . . ?
C9 C8 H8AB 110.2 . . ?
C9 C8 H8BC 110.0 . . ?
C9 C8 H8BD 110.0 . . ?
Co1 N3b H3B 110.4 . . ?
N4c Co1 N4 169.73(14) 4_556 . ?
Co1 N4c H4A 110.2 . . ?
Co1 N4c H4B 110.2 . . ?
H4Ac N4c H4B 108.5 . . ?
N5d Co1 N5 97.0(5) 4_556 . ?
Co1 N5d H5A 110.1 . . ?
H5Ad N5d H5B 108.5 . . ?
Co1 N5d H5B 110.1 . . ?
N6e Co1 N6 79.76(15) . 4_556 ?
Co1 N6e H6A 110.2 . . ?
H6Ae N6e H6B 108.5 . . ?
Co1 N6e H6B 110.2 . . ?
N7f Co1 N7 81.5(4) . 4_556 ?
Co1 N7f H7A 110.6 . . ?
Co1 N7f H7B 110.6 . . ?
H7Af N7f H7B 108.7 . . ?
N2a C8 H8AA 110.2 . . ?
N2a C8 H8AB 110.2 . . ?
H8AAa C8 H8AB 108.5 . . ?
N3b C8 H8BC 110.0 . . ?
H8BCb C8 H8BD 108.3 . . ?
N3b C8 H8BD 110.0 . . ?
N2a C8 C9 107.7(2) . . ?
N3b C8 C9 108.6(4) . . ?
C8 C9 N4 109.1(2) . . ?
N5d C9 C8 105.9(4) . . ?
C8 C9 H9AA 109.9 . . ?
C8 C9 H9AB 109.9 . . ?
C8 C9 H9BC 110.6 . . ?
C8 C9 H9BD 110.6 . . ?
N4c C9 H9AA 109.9 . . ?
H9AAc C9 H9AB 108.3 . . ?
N4c C9 H9AB 109.9 . . ?
N5d C9 H9BC 110.6 . . ?
H9BCd C9 H9BD 108.7 . . ?
N5d C9 H9BD 110.6 . . ?
N6e C10 C10 107.6(2) . 4_556 ?
N6e C10 H10A 110.2 . . ?
H10Ae C10 H10B 108.5 . . ?
N6e C10 H10B 110.2 . . ?
N7f C10 H10C 110.9 . . ?
N7f C10 H10D 110.9 . . ?
H10Cf C10 H10D 108.9 . . ?
O24h N19 N19 108.1(4) . 5_556 ?
O21g N19 N19 99.2(4) 5_556 5_556 ?
O24h N19 S20 152.0(3) . 5_556 ?
O24h N19 S20 51.6(2) . . ?
C10 C10 N7 104.3(4) 4_556 . ?
C10 C10 H10A 110.2 4_556 . ?
C10 C10 H10B 110.2 4_556 . ?
C10 C10 H10C 110.9 4_556 . ?
C10 C10 H10D 110.9 4_556 . ?
S12 N11 S12 125.78(18) 4_656 . ?
N11 S12 C15 102.34(10) . . ?
O13 S12 N11 108.32(12) . . ?
O13 S12 O14 117.61(13) . . ?
O13 S12 C15 105.21(13) . . ?
O14 S12 N11 116.50(13) . . ?
O14 S12 C15 105.00(12) . . ?
F16 C15 S12 110.8(2) . . ?
F16 C15 F17 108.2(2) . . ?
F17 C15 S12 109.09(19) . . ?
F18 C15 S12 110.4(2) . . ?
F18 C15 F16 109.4(2) . . ?
F18 C15 F17 108.9(2) . . ?
N19 N19 S20 54.8(3) 5_556 5_556 ?
S20 N19 N19 62.7(3) . 5_556 ?
S20 N19 S20 117.5(2) . 5_556 ?
S20 N19 O21 159.2(3) . 5_556 ?
O21g N19 S20 45.5(2) 5_556 5_556 ?
N19 S20 N19 62.5(2) . 5_556 ?
N19 S20 C25 103.00(18) 5_556 . ?
O24h S20 N19 59.2(3) . . ?
O23h S20 N19 150.7(3) . . ?
O22g S20 N19 156.5(2) . 5_556 ?
O22g S20 N19 103.1(3) . . ?
O24h S20 N19 114.6(3) . 5_556 ?
N19 S20 C25 99.90(18) . . ?
O23h S20 N19 97.2(3) . 5_556 ?
O21g S20 N19 124.8(4) . . ?
O21g S20 N19 64.3(4) . 5_556 ?
O21g S20 O22 121.0(3) . . ?
O24h S20 O23 120.7(3) . . ?
O23h S20 C25 105.5(2) . . ?
O21g S20 C25 104.9(2) . . ?
O24h S20 C25 113.4(2) . . ?
O22g S20 C25 97.5(2) . . ?
F27i C25 S20 107.0(3) . . ?
F28i C25 S20 103.6(3) . . ?
F26i C25 S20 109.9(3) . . ?
F30j C25 S20 115.4(2) . . ?
F29j C25 S20 111.8(3) . . ?
F31j C25 S20 114.2(2) . . ?
F27i C25 F26 111.3(4) . . ?
F28i C25 F26 109.4(4) . . ?
F27i C25 F28 115.1(4) . . ?
F29j C25 F30 104.2(3) . . ?
F31j C25 F30 102.8(3) . . ?
F29j C25 F31 107.5(4) . . ?
C8 N2a Co1 107.54(19) . . ?
C8 N3b Co1 106.7(5) . . ?
C8 N2a H2A 110.2 . . ?
C8 N2a H2B 110.2 . . ?
C8 N3b H3A 110.4 . . ?
C8 N3b H3B 110.4 . . ?
C9 N5d Co1 107.8(5) . . ?
C9 N4c Co1 107.53(18) . . ?
C9 N4c H4A 110.2 . . ?
C9 N4c H4B 110.2 . . ?
C9 N5d H5A 110.1 . . ?
C9 N5d H5B 110.1 . . ?
C10 N6e Co1 107.5(2) . . ?
C10 N7f Co1 105.8(4) . . ?
C10 N6e H6A 110.2 . . ?
C10 N6e H6B 110.2 . . ?
C10 N7f H7A 110.6 . . ?
C10 N7f H7B 110.6 . . ?
S20 O24h N19 69.2(3) . . ?
S20 O21g N19 70.2(3) . 5_556 ?

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 N2a C8 C9 -45.9(2) . . . . ?
Co1 N3b C8 C9 44.9(5) . . . . ?
Co1 N5d C9 C8 46.6(5) . . . . ?
Co1 N4c C9 C8 -40.3(3) . . . . ?
Co1 N6e C10 C10 -45.2(3) . . . 4_556 ?
Co1 N7f C10 C10 50.5(5) . . . 4_556 ?
O21g N19 S20 O22g -168.5(10) 5_556 . . . ?
O24h N19 S20 O23h -98.7(6) . . . . ?
O21g N19 S20 O21g 47.8(11) 5_556 . . . ?
O22g S20 O21g N19 -154.0(3) . . . 5_556 ?
O23h S20 O24h N19 145.8(3) . . . . ?
N11 S12 C15 F16 -55.5(2) . . . . ?
N11 S12 C15 F17 63.6(2) . . . . ?
N11 S12 C15 F18 -176.8(2) . . . . ?
S12 N11 S12 O13 152.85(10) 4_656 . . . ?
S12 N11 S12 O14 17.57(10) 4_656 . . . ?
S12 N11 S12 C15 -96.33(10) 4_656 . . . ?
O13 S12 C15 F16 57.7(2) . . . . ?
O13 S12 C15 F17 176.71(18) . . . . ?
O13 S12 C15 F18 -63.7(2) . . . . ?
O14 S12 C15 F16 -177.6(2) . . . . ?
O14 S12 C15 F17 -58.5(2) . . . . ?
O14 S12 C15 F18 61.1(2) . . . . ?
N19 N19 S20 O23h 50.4(7) 5_556 . . . ?
N19 N19 O24h S20 -28.8(4) 5_556 . . . ?
O21g N19 S20 N19 31.3(8) 5_556 . . 5_556 ?
O24h N19 S20 N19 -149.0(4) . . . 5_556 ?
N19 N19 S20 O21g 16.5(4) 5_556 . . . ?
N19 N19 S20 O22g 160.2(3) 5_556 . . . ?
O24h N19 S20 C25 111.4(3) . . . . ?
O21g N19 S20 C25 -68.3(10) 5_556 . . . ?
N19 N19 S20 O24h 149.0(4) 5_556 . . . ?
N19 N19 S20 C25 -99.6(3) 5_556 . . . ?
S20 N19 S20 O23h 50.4(7) 5_556 . . . ?
S20 N19 S20 O22g 160.2(3) 5_556 . . . ?
S20 N19 S20 O21g 16.5(4) 5_556 . . . ?
S20 N19 S20 O24h 149.0(4) 5_556 . . . ?
S20 N19 O24h S20 -76.3(7) 5_556 . . . ?
N19 S20 O24h N19 30.2(4) 5_556 . . . ?
N19 S20 C25 F27i -6.6(5) . . . . ?
N19 S20 C25 F28i -128.7(4) . . . . ?
N19 S20 O21g N19 -16.2(4) . . . 5_556 ?
N19 S20 C25 F28i 167.5(4) 5_556 . . . ?
N19 S20 C25 F30j -49.4(4) . . . . ?
N19 S20 C25 F27i -70.4(5) 5_556 . . . ?
N19 S20 C25 F30j -113.2(4) 5_556 . . . ?
N19 S20 C25 F31j 128.0(4) 5_556 . . . ?
N19 S20 C25 F31j -168.2(4) . . . . ?
N19 S20 C25 F29j 69.5(4) . . . . ?
N19 S20 C25 F26i 114.5(4) . . . . ?
N19 S20 C25 F29j 5.6(4) 5_556 . . . ?
N19 S20 C25 F26i 50.6(4) 5_556 . . . ?
S20 N19 S20 N19 0.000(1) 5_556 . . 5_556 ?
S20 N19 S20 C25 -99.6(3) 5_556 . . . ?
C25 S20 O21g N19 97.5(2) . . . 5_556 ?
C25 S20 O24h N19 -87.7(3) . . . . ?

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

data_kb2077
_database_code_depnum_ccdc_archive 'CCDC 1587586'
_audit_update_record             
;
2017-11-25 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;
_audit_creation_date             2017-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Co N6 O6, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C34 H30 Co F12 N8 O14 S4'
_chemical_formula_weight         1189.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C4 F12 N2 S4 O8 N6 O6 C30 H30'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8271(5)
_cell_length_b                   8.3492(3)
_cell_length_c                   22.0771(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.636(3)
_cell_angle_gamma                90
_cell_volume                     2331.02(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5694
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.8430
_cell_measurement_theta_min      3.4310
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11281
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.923
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -57.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   10.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   38.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -38.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   -5.00   29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   80.0000  -14.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega   -6.00   26.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   77.0000   60.0000 32
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0101398000
_diffrn_orient_matrix_UB_12      0.0812315000
_diffrn_orient_matrix_UB_13      0.0064157000
_diffrn_orient_matrix_UB_21      0.0187436000
_diffrn_orient_matrix_UB_22      0.0238043000
_diffrn_orient_matrix_UB_23      -0.0270843000
_diffrn_orient_matrix_UB_31      -0.0519067000
_diffrn_orient_matrix_UB_32      -0.0071929000
_diffrn_orient_matrix_UB_33      -0.0169230000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4415
_reflns_number_total             4915
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.062
_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)+(0.0238P)²+1.4623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.500000 0.000000 0.01236(8) Uani 1 2 d S T P . .
O2 O 0.55794(9) 0.72016(15) 0.03816(5) 0.0176(3) Uani 1 1 d . . . . .
O3 O 0.59804(9) 0.37435(15) 0.06716(5) 0.0172(3) Uani 1 1 d . . . . .
O4 O 0.37999(9) 0.49084(14) 0.05231(5) 0.0167(3) Uani 1 1 d . . . . .
N5 N 0.66266(10) 0.72908(17) 0.05738(6) 0.0149(3) Uani 1 1 d . . . . .
C6 C 0.72632(14) 0.7747(2) 0.01766(8) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.696621 0.802142 -0.023364 0.025 Uiso 1 1 calc R . . . .
C7 C 0.83435(15) 0.7816(2) 0.03638(9) 0.0264(4) Uani 1 1 d . . . . .
H7 H 0.879001 0.813757 0.008328 0.032 Uiso 1 1 calc R . . . .
C8 C 0.87740(14) 0.7416(2) 0.09600(9) 0.0262(4) Uani 1 1 d . . . . .
H8 H 0.951757 0.744367 0.109277 0.031 Uiso 1 1 calc R . . . .
C9 C 0.81032(15) 0.6975(2) 0.13606(9) 0.0251(4) Uani 1 1 d . . . . .
H9 H 0.838464 0.670861 0.177409 0.030 Uiso 1 1 calc R . . . .
C10 C 0.70240(14) 0.6920(2) 0.11599(8) 0.0190(4) Uani 1 1 d . . . . .
H10 H 0.656322 0.662106 0.143556 0.023 Uiso 1 1 calc R . . . .
N11 N 0.55746(10) 0.27023(17) 0.10287(6) 0.0134(3) Uani 1 1 d . . . . .
C12 C 0.53442(12) 0.3206(2) 0.15729(7) 0.0157(3) Uani 1 1 d . . . . .
H12 H 0.543290 0.430149 0.168547 0.019 Uiso 1 1 calc R . . . .
C13 C 0.49819(13) 0.2138(2) 0.19646(8) 0.0177(4) Uani 1 1 d . . . . .
H13 H 0.482732 0.249474 0.234845 0.021 Uiso 1 1 calc R . . . .
C14 C 0.48424(13) 0.0539(2) 0.17984(8) 0.0194(4) Uani 1 1 d . . . . .
H14 H 0.459610 -0.020959 0.206606 0.023 Uiso 1 1 calc R . . . .
C15 C 0.50699(14) 0.0057(2) 0.12333(8) 0.0199(4) Uani 1 1 d . . . . .
H15 H 0.497417 -0.103027 0.110904 0.024 Uiso 1 1 calc R . . . .
C16 C 0.54346(13) 0.1154(2) 0.08529(8) 0.0167(3) Uani 1 1 d . . . . .
H16 H 0.558840 0.082343 0.046568 0.020 Uiso 1 1 calc R . . . .
N17 N 0.31377(10) 0.60839(17) 0.06074(6) 0.0139(3) Uani 1 1 d . . . . .
C18 C 0.32058(13) 0.6729(2) 0.11740(8) 0.0187(4) Uani 1 1 d . . . . .
H18 H 0.374282 0.637863 0.149638 0.022 Uiso 1 1 calc R . . . .
C19 C 0.25018(14) 0.7890(2) 0.12864(8) 0.0221(4) Uani 1 1 d . . . . .
H19 H 0.255023 0.832877 0.168718 0.027 Uiso 1 1 calc R . . . .
C20 C 0.17238(14) 0.8422(2) 0.08192(8) 0.0221(4) Uani 1 1 d . . . . .
H20 H 0.123601 0.922709 0.089212 0.026 Uiso 1 1 calc R . . . .
C21 C 0.16763(14) 0.7748(2) 0.02417(8) 0.0226(4) Uani 1 1 d . . . . .
H21 H 0.115240 0.809743 -0.008799 0.027 Uiso 1 1 calc R . . . .
C22 C 0.23830(13) 0.6577(2) 0.01428(8) 0.0193(4) Uani 1 1 d . . . . .
H22 H 0.234046 0.611377 -0.025352 0.023 Uiso 1 1 calc R . . . .
N23 N 0.49081(11) 0.81222(17) 0.30780(6) 0.0173(3) Uani 1 1 d . . . . .
S24 S 0.54002(3) 0.65628(5) 0.28380(2) 0.01424(10) Uani 1 1 d . . . . .
O25 O 0.50694(10) 0.50527(14) 0.30488(6) 0.0209(3) Uani 1 1 d . . . . .
O26 O 0.54000(9) 0.67579(16) 0.21917(5) 0.0205(3) Uani 1 1 d . . . . .
C27 C 0.68041(14) 0.6741(2) 0.31705(8) 0.0220(4) Uani 1 1 d . . . . .
F28 F 0.71961(9) 0.81326(15) 0.30192(6) 0.0347(3) Uani 1 1 d . . . . .
F29 F 0.69484(9) 0.66261(17) 0.37768(5) 0.0355(3) Uani 1 1 d . . . . .
F30 F 0.73482(9) 0.55725(16) 0.29553(6) 0.0355(3) Uani 1 1 d . . . . .
S31 S 0.43250(3) 0.81818(5) 0.36543(2) 0.01610(10) Uani 1 1 d . . . . .
O32 O 0.45750(9) 0.69108(16) 0.40908(5) 0.0211(3) Uani 1 1 d . . . . .
O33 O 0.43202(11) 0.97925(16) 0.38703(6) 0.0279(3) Uani 1 1 d . . . . .
C34 C 0.29451(14) 0.7809(2) 0.33063(8) 0.0192(4) Uani 1 1 d . . . . .
F35 F 0.28376(8) 0.64116(13) 0.30127(5) 0.0257(2) Uani 1 1 d . . . . .
F36 F 0.25806(9) 0.89499(14) 0.29052(5) 0.0305(3) Uani 1 1 d . . . . .
F37 F 0.23475(8) 0.77856(16) 0.37438(5) 0.0306(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.1051(12) . ?
Co1 O2 2.1051(12) 3_665 ?
Co1 O3 2.0631(11) 3_665 ?
Co1 O3 2.0631(11) . ?
Co1 O4 2.0746(11) 3_665 ?
Co1 O4 2.0746(11) . ?
O2 N5 1.3413(17) . ?
O3 N11 1.3362(17) . ?
O4 N17 1.3314(17) . ?
N5 C6 1.349(2) . ?
N5 C10 1.345(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(2) . ?
C10 H10 0.9500 . ?
N11 C12 1.351(2) . ?
N11 C16 1.353(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(2) . ?
C16 H16 0.9500 . ?
N17 C18 1.351(2) . ?
N17 C22 1.352(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(3) . ?
C22 H22 0.9500 . ?
N23 S24 1.5768(15) . ?
N23 S31 1.5809(14) . ?
S24 O25 1.4326(13) . ?
S24 O26 1.4360(12) . ?
S24 C27 1.8335(17) . ?
C27 F28 1.331(2) . ?
C27 F29 1.324(2) . ?
C27 F30 1.332(2) . ?
S31 O32 1.4333(13) . ?
S31 O33 1.4272(13) . ?
S31 C34 1.8344(18) . ?
C34 F35 1.330(2) . ?
C34 F36 1.331(2) . ?
C34 F37 1.330(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O2 180.0 . 3_665 ?
O3 Co1 O2 91.41(5) . . ?
O3 Co1 O2 88.60(5) . 3_665 ?
O3 Co1 O2 91.40(5) 3_665 3_665 ?
O3 Co1 O2 88.60(5) 3_665 . ?
O3 Co1 O3 180.0 . 3_665 ?
O3 Co1 O4 89.94(4) . 3_665 ?
O3 Co1 O4 89.94(4) 3_665 . ?
O3 Co1 O4 90.06(4) . . ?
O3 Co1 O4 90.06(4) 3_665 3_665 ?
O4 Co1 O2 86.87(5) . 3_665 ?
O4 Co1 O2 93.13(5) 3_665 3_665 ?
O4 Co1 O2 93.13(5) . . ?
O4 Co1 O2 86.87(5) 3_665 . ?
O4 Co1 O4 180.0 3_665 . ?
N5 O2 Co1 116.28(9) . . ?
N11 O3 Co1 120.26(9) . . ?
N17 O4 Co1 126.94(9) . . ?
O2 N5 C6 119.54(14) . . ?
O2 N5 C10 119.33(14) . . ?
C10 N5 C6 121.13(15) . . ?
N5 C6 H6 119.9 . . ?
N5 C6 C7 120.26(16) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.81(17) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.80(17) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.05(17) . . ?
C10 C9 H9 120.0 . . ?
N5 C10 C9 119.94(17) . . ?
N5 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
O3 N11 C12 119.14(14) . . ?
O3 N11 C16 119.90(14) . . ?
C12 N11 C16 120.92(15) . . ?
N11 C12 H12 119.9 . . ?
N11 C12 C13 120.30(16) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.94(16) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.67(17) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.94(16) . . ?
C16 C15 H15 120.0 . . ?
N11 C16 C15 120.23(16) . . ?
N11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
O4 N17 C18 118.65(13) . . ?
O4 N17 C22 120.75(14) . . ?
C18 N17 C22 120.54(15) . . ?
N17 C18 H18 119.8 . . ?
N17 C18 C19 120.35(15) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.36(17) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.09(17) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.41(16) . . ?
C22 C21 H21 119.8 . . ?
N17 C22 C21 120.24(16) . . ?
N17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
S24 N23 S31 124.50(9) . . ?
N23 S24 C27 102.72(8) . . ?
O25 S24 N23 117.42(8) . . ?
O25 S24 O26 118.15(8) . . ?
O25 S24 C27 105.41(8) . . ?
O26 S24 N23 107.86(8) . . ?
O26 S24 C27 103.03(8) . . ?
F28 C27 S24 110.93(12) . . ?
F28 C27 F30 107.89(15) . . ?
F29 C27 S24 111.14(12) . . ?
F29 C27 F28 108.80(15) . . ?
F29 C27 F30 108.35(15) . . ?
F30 C27 S24 109.63(12) . . ?
N23 S31 C34 102.17(8) . . ?
O32 S31 N23 115.79(8) . . ?
O32 S31 C34 104.33(8) . . ?
O33 S31 N23 109.12(8) . . ?
O33 S31 O32 119.08(8) . . ?
O33 S31 C34 104.01(8) . . ?
F35 C34 S31 111.53(12) . . ?
F35 C34 F36 107.90(13) . . ?
F36 C34 S31 111.34(13) . . ?
F37 C34 S31 109.34(11) . . ?
F37 C34 F35 108.42(15) . . ?
F37 C34 F36 108.21(15) . . ?

_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_kb2095
_database_code_depnum_ccdc_archive 'CCDC 1587588'
_audit_update_record             
;
2017-11-25 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;
_audit_creation_date             2017-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H27 Co0.5 N3 O3), 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C28 H54 Co F12 N8 O14 S4'
_chemical_formula_weight         1141.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C4 F12 S4 O8 N2 C24 H48 N6 O6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.1541(10)
_cell_length_b                   10.2909(3)
_cell_length_c                   23.8460(10)
_cell_angle_alpha                90
_cell_angle_beta                 116.196(6)
_cell_angle_gamma                90
_cell_volume                     4878.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9576
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.7750
_cell_measurement_theta_min      3.1360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26709
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.881
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00  -13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -57.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00   52.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00   -9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   57.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega  -87.00  -61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   21.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -57.0000   60.0000 71
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0340893000
_diffrn_orient_matrix_UB_12      -0.0019975000
_diffrn_orient_matrix_UB_13      -0.0053371000
_diffrn_orient_matrix_UB_21      -0.0077568000
_diffrn_orient_matrix_UB_22      -0.0411273000
_diffrn_orient_matrix_UB_23      -0.0261730000
_diffrn_orient_matrix_UB_31      0.0070317000
_diffrn_orient_matrix_UB_32      -0.0553359000
_diffrn_orient_matrix_UB_33      0.0196527000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8460
_reflns_number_total             10274
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+5.6810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.000000 0.000000 0.500000 0.01381(9) Uani 1 2 d S T P . .
O2 O 1.04929(8) 0.14707(14) 0.47497(7) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.90753(8) 0.05700(15) 0.42719(7) 0.0202(3) Uani 1 1 d . . . . .
O4 O 0.99633(8) 0.13441(14) 0.56257(7) 0.0183(3) Uani 1 1 d . . . . .
C5 C 1.09958(11) 0.1513(2) 0.46418(9) 0.0164(4) Uani 1 1 d . . . . .
C6 C 1.14250(12) 0.0347(2) 0.47077(12) 0.0233(5) Uani 1 1 d . . . . .
H6A H 1.186817 0.049380 0.503644 0.035 Uiso 1 1 calc GR . . . .
H6B H 1.145220 0.019804 0.432209 0.035 Uiso 1 1 calc GR . . . .
H6C H 1.123034 -0.039899 0.480695 0.035 Uiso 1 1 calc GR . . . .
N7 N 1.11559(9) 0.26326(18) 0.44559(9) 0.0201(4) Uani 1 1 d . . . . .
C8 C 1.07404(13) 0.3781(2) 0.43779(12) 0.0255(5) Uani 1 1 d . . . . .
H8A H 1.027482 0.353336 0.419329 0.038 Uiso 1 1 calc GR . . . .
H8B H 1.081432 0.439300 0.411074 0.038 Uiso 1 1 calc GR . . . .
H8C H 1.085851 0.417213 0.477829 0.038 Uiso 1 1 calc GR . . . .
C9 C 1.17232(14) 0.2765(3) 0.43062(14) 0.0340(6) Uani 1 1 d . . . . .
H9A H 1.213544 0.274591 0.468482 0.051 Uiso 1 1 calc GR . . . .
H9B H 1.168896 0.357511 0.409475 0.051 Uiso 1 1 calc GR . . . .
H9C H 1.171899 0.206069 0.404049 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.87259(11) 0.1555(2) 0.40391(10) 0.0194(5) Uani 1 1 d . . . . .
C11 C 0.89312(13) 0.2863(2) 0.43472(12) 0.0277(5) Uani 1 1 d . . . . .
H11A H 0.899732 0.345388 0.406760 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.934259 0.277909 0.472354 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.858452 0.319143 0.444688 0.042 Uiso 1 1 calc GR . . . .
N12 N 0.81555(10) 0.1451(2) 0.35096(9) 0.0245(4) Uani 1 1 d . . . . .
C13 C 0.77213(13) 0.2547(3) 0.31944(13) 0.0339(6) Uani 1 1 d . . . . .
H13A H 0.767173 0.260670 0.277449 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.791814 0.333398 0.341545 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.728785 0.242083 0.318569 0.051 Uiso 1 1 calc GR . . . .
C14 C 0.79498(13) 0.0200(3) 0.31924(12) 0.0334(6) Uani 1 1 d . . . . .
H14A H 0.749163 0.002527 0.310706 0.050 Uiso 1 1 calc GR . . . .
H14B H 0.823500 -0.047343 0.345500 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.798771 0.022422 0.280672 0.050 Uiso 1 1 calc GR . . . .
C15 C 1.02503(11) 0.1415(2) 0.62110(10) 0.0171(4) Uani 1 1 d . . . . .
C16 C 1.02665(12) 0.0278(2) 0.66111(11) 0.0218(5) Uani 1 1 d . . . . .
H16A H 0.992597 0.038441 0.675309 0.033 Uiso 1 1 calc GR . . . .
H16B H 1.070018 0.022932 0.696486 0.033 Uiso 1 1 calc GR . . . .
H16C H 1.018390 -0.050754 0.637122 0.033 Uiso 1 1 calc GR . . . .
N17 N 1.05352(10) 0.25282(18) 0.64811(9) 0.0191(4) Uani 1 1 d . . . . .
C18 C 1.04760(14) 0.3631(2) 0.60713(12) 0.0287(5) Uani 1 1 d . . . . .
H18A H 1.059034 0.335577 0.574556 0.043 Uiso 1 1 calc GR . . . .
H18B H 1.077667 0.430986 0.631037 0.043 Uiso 1 1 calc GR . . . .
H18C H 1.002215 0.394958 0.588957 0.043 Uiso 1 1 calc GR . . . .
C19 C 1.07649(13) 0.2811(2) 0.71443(11) 0.0263(5) Uani 1 1 d . . . . .
H19A H 1.040096 0.317524 0.720788 0.039 Uiso 1 1 calc GR . . . .
H19B H 1.113009 0.342013 0.727980 0.039 Uiso 1 1 calc GR . . . .
H19C H 1.091445 0.202231 0.738106 0.039 Uiso 1 1 calc GR . . . .
Co20 Co 0.500000 0.000000 0.500000 0.01316(9) Uani 1 2 d S T P . .
O21 O 0.56670(8) 0.11984(15) 0.48229(7) 0.0190(3) Uani 1 1 d . . . . .
O22 O 0.42110(7) 0.12381(14) 0.44601(7) 0.0183(3) Uani 1 1 d . . . . .
O23 O 0.52576(8) 0.10483(14) 0.58085(7) 0.0180(3) Uani 1 1 d . . . . .
C24 C 0.60598(11) 0.1020(2) 0.45810(10) 0.0186(4) Uani 1 1 d . . . . .
C25 C 0.63270(13) -0.0306(2) 0.45499(12) 0.0252(5) Uani 1 1 d . . . . .
H25A H 0.673806 -0.045443 0.491988 0.038 Uiso 1 1 calc GR . . . .
H25B H 0.641175 -0.035951 0.418895 0.038 Uiso 1 1 calc GR . . . .
H25C H 0.600194 -0.095250 0.452088 0.038 Uiso 1 1 calc GR . . . .
N26 N 0.62524(10) 0.20317(19) 0.43465(9) 0.0218(4) Uani 1 1 d . . . . .
C27 C 0.59915(13) 0.3331(2) 0.43597(12) 0.0293(5) Uani 1 1 d . . . . .
H27A H 0.562707 0.326784 0.447304 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.583287 0.372178 0.395380 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.634318 0.385692 0.466091 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.66976(14) 0.1912(3) 0.40410(12) 0.0305(6) Uani 1 1 d . . . . .
H28A H 0.708615 0.140895 0.430042 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.683654 0.276112 0.397809 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.646128 0.148760 0.364452 0.046 Uiso 1 1 calc GR . . . .
C29 C 0.40008(11) 0.2366(2) 0.44436(10) 0.0172(4) Uani 1 1 d . . . . .
C30 C 0.44243(13) 0.3379(2) 0.49025(12) 0.0280(5) Uani 1 1 d . . . . .
H30A H 0.423428 0.358013 0.518440 0.042 Uiso 1 1 calc GR . . . .
H30B H 0.443578 0.415104 0.468115 0.042 Uiso 1 1 calc GR . . . .
H30C H 0.487328 0.305467 0.513501 0.042 Uiso 1 1 calc GR . . . .
N31 N 0.33848(9) 0.26843(18) 0.40154(9) 0.0196(4) Uani 1 1 d . . . . .
C32 C 0.31095(12) 0.3995(2) 0.39328(12) 0.0272(5) Uani 1 1 d . . . . .
H32A H 0.332966 0.446672 0.431793 0.041 Uiso 1 1 calc GR . . . .
H32B H 0.263579 0.395002 0.381449 0.041 Uiso 1 1 calc GR . . . .
H32C H 0.318164 0.443098 0.361167 0.041 Uiso 1 1 calc GR . . . .
C33 C 0.29737(12) 0.1732(2) 0.35487(11) 0.0271(5) Uani 1 1 d . . . . .
H33A H 0.296729 0.193839 0.315349 0.041 Uiso 1 1 calc GR . . . .
H33B H 0.252313 0.175093 0.350850 0.041 Uiso 1 1 calc GR . . . .
H33C H 0.316057 0.088007 0.367732 0.041 Uiso 1 1 calc GR . . . .
C34 C 0.56328(12) 0.0779(2) 0.63692(11) 0.0243(5) Uani 1 1 d . . . . .
C35 C 0.55005(15) -0.0426(2) 0.66664(12) 0.0325(6) Uani 1 1 d . . . . .
H35A H 0.591613 -0.073157 0.699387 0.049 Uiso 1 1 calc GR . . . .
H35B H 0.530849 -0.109199 0.635553 0.049 Uiso 1 1 calc GR . . . .
H35C H 0.519330 -0.021614 0.683754 0.049 Uiso 1 1 calc GR . . . .
N36 N 0.61329(10) 0.1546(2) 0.67015(9) 0.0285(5) Uani 1 1 d . . . . .
C37 C 0.62860(15) 0.2631(3) 0.63889(13) 0.0414(7) Uani 1 1 d . . . . .
H37A H 0.617902 0.239171 0.596631 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.675568 0.283967 0.660746 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.602365 0.337464 0.638785 0.062 Uiso 1 1 calc GR . . . .
C38 C 0.65426(14) 0.1447(3) 0.73781(12) 0.0389(7) Uani 1 1 d . . . . .
H38A H 0.638764 0.073029 0.753738 0.058 Uiso 1 1 calc GR . . . .
H38B H 0.650417 0.223673 0.757445 0.058 Uiso 1 1 calc GR . . . .
H38C H 0.700449 0.131010 0.746608 0.058 Uiso 1 1 calc GR . . . .
N39 N 0.66637(10) 0.7241(2) 0.80097(9) 0.0244(4) Uani 1 1 d . . . . .
S40 S 0.64921(3) 0.57685(6) 0.78135(3) 0.02226(13) Uani 1 1 d . . . . .
O41 O 0.63726(9) 0.49516(17) 0.82388(8) 0.0307(4) Uani 1 1 d . . . . .
O42 O 0.69340(9) 0.53176(18) 0.75673(8) 0.0320(4) Uani 1 1 d . . . . .
C43 C 0.56741(12) 0.5866(2) 0.71213(11) 0.0235(5) Uani 1 1 d . . . . .
F44 F 0.52353(7) 0.65595(17) 0.72344(7) 0.0369(4) Uani 1 1 d . . . . .
F45 F 0.54255(8) 0.46906(16) 0.69431(8) 0.0421(4) Uani 1 1 d . . . . .
F46 F 0.57382(7) 0.64274(14) 0.66480(6) 0.0290(3) Uani 1 1 d . . . . .
S47 S 0.64637(3) 0.79722(6) 0.84906(3) 0.02388(13) Uani 1 1 d . . . . .
O48 O 0.59291(9) 0.74049(19) 0.85925(9) 0.0347(4) Uani 1 1 d . . . . .
O49 O 0.64624(10) 0.93369(18) 0.83925(9) 0.0379(5) Uani 1 1 d . . . . .
C50 C 0.72091(12) 0.7743(2) 0.92382(11) 0.0264(5) Uani 1 1 d . . . . .
F51 F 0.73559(8) 0.64972(15) 0.93689(7) 0.0408(4) Uani 1 1 d . . . . .
F52 F 0.77426(7) 0.83053(15) 0.92328(7) 0.0368(4) Uani 1 1 d . . . . .
F53 F 0.71035(9) 0.8288(2) 0.96933(7) 0.0509(5) Uani 1 1 d . . . . .
N54 N 0.63687(10) 0.68540(18) 0.27898(9) 0.0203(4) Uani 1 1 d . . . . .
S55 S 0.60852(3) 0.82845(5) 0.26470(3) 0.02022(12) Uani 1 1 d . . . . .
O56 O 0.63417(9) 0.91759(16) 0.31572(8) 0.0305(4) Uani 1 1 d . . . . .
O57 O 0.60691(10) 0.86789(19) 0.20662(9) 0.0362(5) Uani 1 1 d . . . . .
C58 C 0.51959(13) 0.8112(2) 0.24613(12) 0.0289(5) Uani 1 1 d . . . . .
F59 F 0.48875(8) 0.92504(15) 0.22449(7) 0.0349(4) Uani 1 1 d . . . . .
F60 F 0.51152(8) 0.77948(16) 0.29629(8) 0.0412(4) Uani 1 1 d . . . . .
F61 F 0.48938(8) 0.72294(17) 0.20243(9) 0.0515(5) Uani 1 1 d . . . . .
S62 S 0.66240(3) 0.61393(6) 0.34379(3) 0.02343(13) Uani 1 1 d . . . . .
O63 O 0.64044(11) 0.66404(19) 0.38721(9) 0.0399(5) Uani 1 1 d . . . . .
O64 O 0.65799(10) 0.47732(17) 0.33196(9) 0.0356(4) Uani 1 1 d . . . . .
C65 C 0.75308(15) 0.6435(3) 0.38020(12) 0.0366(6) Uani 1 1 d . . . . .
F66 F 0.76749(9) 0.76673(17) 0.39693(8) 0.0551(5) Uani 1 1 d . . . . .
F67 F 0.77997(8) 0.6120(2) 0.34195(9) 0.0541(5) Uani 1 1 d . . . . .
F68 F 0.78277(9) 0.57019(18) 0.43121(8) 0.0523(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.1010(15) 3_756 ?
Co1 O2 2.1010(15) . ?
Co1 O3 2.1012(15) . ?
Co1 O3 2.1012(15) 3_756 ?
Co1 O4 2.0622(14) . ?
Co1 O4 2.0622(14) 3_756 ?
O2 C5 1.250(3) . ?
O3 C10 1.247(3) . ?
O4 C15 1.255(3) . ?
C5 C6 1.495(3) . ?
C5 N7 1.338(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N7 C8 1.458(3) . ?
N7 C9 1.457(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.505(3) . ?
C10 N12 1.339(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N12 C13 1.457(3) . ?
N12 C14 1.461(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.500(3) . ?
C15 N17 1.329(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N17 C18 1.465(3) . ?
N17 C19 1.461(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Co20 O21 2.1056(15) 3_656 ?
Co20 O21 2.1057(15) . ?
Co20 O22 2.0855(15) . ?
Co20 O22 2.0855(15) 3_656 ?
Co20 O23 2.0579(14) . ?
Co20 O23 2.0579(14) 3_656 ?
O21 C24 1.252(3) . ?
O22 C29 1.244(3) . ?
O23 C34 1.255(3) . ?
C24 C25 1.503(3) . ?
C24 N26 1.338(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N26 C27 1.463(3) . ?
N26 C28 1.467(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.503(3) . ?
C29 N31 1.335(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N31 C32 1.457(3) . ?
N31 C33 1.461(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.520(4) . ?
C34 N36 1.305(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
N36 C37 1.463(3) . ?
N36 C38 1.464(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N39 S40 1.582(2) . ?
N39 S47 1.589(2) . ?
S40 O41 1.4291(18) . ?
S40 O42 1.4232(18) . ?
S40 C43 1.838(2) . ?
C43 F44 1.326(3) . ?
C43 F45 1.320(3) . ?
C43 F46 1.330(3) . ?
S47 O48 1.4342(19) . ?
S47 O49 1.423(2) . ?
S47 C50 1.834(3) . ?
C50 F51 1.326(3) . ?
C50 F52 1.321(3) . ?
C50 F53 1.330(3) . ?
N54 S55 1.5775(19) . ?
N54 S62 1.5741(19) . ?
S55 O56 1.4261(17) . ?
S55 O57 1.4285(17) . ?
S55 C58 1.827(3) . ?
C58 F59 1.339(3) . ?
C58 F60 1.326(3) . ?
C58 F61 1.320(3) . ?
S62 O63 1.4209(19) . ?
S62 O64 1.4288(18) . ?
S62 C65 1.828(3) . ?
C65 F66 1.326(3) . ?
C65 F67 1.331(3) . ?
C65 F68 1.332(3) . ?

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 3_756 . ?
O2 Co1 O3 90.20(6) 3_756 3_756 ?
O2 Co1 O3 89.79(6) . 3_756 ?
O2 Co1 O3 89.80(6) 3_756 . ?
O2 Co1 O3 90.21(6) . . ?
O3 Co1 O3 180.0 3_756 . ?
O4 Co1 O2 85.05(6) 3_756 3_756 ?
O4 Co1 O2 94.95(6) 3_756 . ?
O4 Co1 O2 94.95(6) . 3_756 ?
O4 Co1 O2 85.05(6) . . ?
O4 Co1 O3 85.69(6) 3_756 . ?
O4 Co1 O3 94.31(6) 3_756 3_756 ?
O4 Co1 O3 94.31(6) . . ?
O4 Co1 O3 85.69(6) . 3_756 ?
O4 Co1 O4 180.00(6) 3_756 . ?
C5 O2 Co1 134.87(14) . . ?
C10 O3 Co1 141.43(15) . . ?
C15 O4 Co1 132.96(14) . . ?
O2 C5 C6 122.27(19) . . ?
O2 C5 N7 119.26(19) . . ?
N7 C5 C6 118.47(19) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 N7 C8 119.71(18) . . ?
C5 N7 C9 123.05(19) . . ?
C9 N7 C8 117.21(19) . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
N7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C9 H9A 109.5 . . ?
N7 C9 H9B 109.5 . . ?
N7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 C11 121.0(2) . . ?
O3 C10 N12 119.8(2) . . ?
N12 C10 C11 119.2(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 N12 C13 123.9(2) . . ?
C10 N12 C14 120.5(2) . . ?
C13 N12 C14 115.5(2) . . ?
N12 C13 H13A 109.5 . . ?
N12 C13 H13B 109.5 . . ?
N12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N12 C14 H14A 109.5 . . ?
N12 C14 H14B 109.5 . . ?
N12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 C16 121.3(2) . . ?
O4 C15 N17 119.2(2) . . ?
N17 C15 C16 119.42(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 N17 C18 117.44(19) . . ?
C15 N17 C19 124.06(19) . . ?
C19 N17 C18 116.99(19) . . ?
N17 C18 H18A 109.5 . . ?
N17 C18 H18B 109.5 . . ?
N17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N17 C19 H19A 109.5 . . ?
N17 C19 H19B 109.5 . . ?
N17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O21 Co20 O21 180.0 3_656 . ?
O22 Co20 O21 90.60(6) 3_656 . ?
O22 Co20 O21 90.60(6) . 3_656 ?
O22 Co20 O21 89.40(6) . . ?
O22 Co20 O21 89.40(6) 3_656 3_656 ?
O22 Co20 O22 180.0 . 3_656 ?
O23 Co20 O21 87.24(6) 3_656 3_656 ?
O23 Co20 O21 92.76(6) . 3_656 ?
O23 Co20 O21 87.24(6) . . ?
O23 Co20 O21 92.75(6) 3_656 . ?
O23 Co20 O22 86.08(6) 3_656 . ?
O23 Co20 O22 86.08(6) . 3_656 ?
O23 Co20 O22 93.92(6) . . ?
O23 Co20 O22 93.92(6) 3_656 3_656 ?
O23 Co20 O23 180.0 3_656 . ?
C24 O21 Co20 134.33(14) . . ?
C29 O22 Co20 142.11(14) . . ?
C34 O23 Co20 131.45(15) . . ?
O21 C24 C25 121.7(2) . . ?
O21 C24 N26 119.6(2) . . ?
N26 C24 C25 118.75(19) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 N26 C27 120.04(19) . . ?
C24 N26 C28 123.4(2) . . ?
C27 N26 C28 116.49(19) . . ?
N26 C27 H27A 109.5 . . ?
N26 C27 H27B 109.5 . . ?
N26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N26 C28 H28A 109.5 . . ?
N26 C28 H28B 109.5 . . ?
N26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O22 C29 C30 121.3(2) . . ?
O22 C29 N31 119.7(2) . . ?
N31 C29 C30 119.0(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 N31 C32 123.8(2) . . ?
C29 N31 C33 120.05(19) . . ?
C32 N31 C33 115.79(19) . . ?
N31 C32 H32A 109.5 . . ?
N31 C32 H32B 109.5 . . ?
N31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N31 C33 H33A 109.5 . . ?
N31 C33 H33B 109.5 . . ?
N31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O23 C34 C35 120.3(2) . . ?
O23 C34 N36 119.9(2) . . ?
N36 C34 C35 119.8(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 N36 C37 118.6(2) . . ?
C34 N36 C38 125.0(2) . . ?
C37 N36 C38 116.4(2) . . ?
N36 C37 H37A 109.5 . . ?
N36 C37 H37B 109.5 . . ?
N36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N36 C38 H38A 109.5 . . ?
N36 C38 H38B 109.5 . . ?
N36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
S40 N39 S47 124.04(12) . . ?
N39 S40 C43 103.06(11) . . ?
O41 S40 N39 116.69(11) . . ?
O41 S40 C43 104.56(11) . . ?
O42 S40 N39 108.36(11) . . ?
O42 S40 O41 118.53(11) . . ?
O42 S40 C43 103.45(11) . . ?
F44 C43 S40 111.58(16) . . ?
F44 C43 F46 107.56(19) . . ?
F45 C43 S40 110.17(17) . . ?
F45 C43 F44 108.6(2) . . ?
F45 C43 F46 108.08(19) . . ?
F46 C43 S40 110.70(16) . . ?
N39 S47 C50 102.85(11) . . ?
O48 S47 N39 116.34(11) . . ?
O48 S47 C50 103.86(11) . . ?
O49 S47 N39 109.24(11) . . ?
O49 S47 O48 119.18(12) . . ?
O49 S47 C50 102.84(12) . . ?
F51 C50 S47 112.03(17) . . ?
F51 C50 F53 109.2(2) . . ?
F52 C50 S47 111.09(17) . . ?
F52 C50 F51 107.3(2) . . ?
F52 C50 F53 107.7(2) . . ?
F53 C50 S47 109.38(18) . . ?
S62 N54 S55 125.74(12) . . ?
N54 S55 C58 104.22(11) . . ?
O56 S55 N54 116.45(10) . . ?
O56 S55 O57 118.31(12) . . ?
O56 S55 C58 104.49(11) . . ?
O57 S55 N54 108.16(10) . . ?
O57 S55 C58 103.28(12) . . ?
F59 C58 S55 108.69(18) . . ?
F60 C58 S55 111.44(18) . . ?
F60 C58 F59 108.30(19) . . ?
F61 C58 S55 112.02(17) . . ?
F61 C58 F59 107.6(2) . . ?
F61 C58 F60 108.6(2) . . ?
N54 S62 C65 103.40(12) . . ?
O63 S62 N54 117.11(11) . . ?
O63 S62 O64 119.05(12) . . ?
O63 S62 C65 104.57(14) . . ?
O64 S62 N54 107.59(11) . . ?
O64 S62 C65 102.85(12) . . ?
F66 C65 S62 111.7(2) . . ?
F66 C65 F67 108.5(3) . . ?
F66 C65 F68 108.1(2) . . ?
F67 C65 S62 111.38(18) . . ?
F67 C65 F68 107.3(2) . . ?
F68 C65 S62 109.6(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
Co1 O2 C5 C6 -3.1(3) . . . . ?
Co1 O2 C5 N7 176.33(15) . . . . ?
Co1 O3 C10 C11 -6.4(3) . . . . ?
Co1 O3 C10 N12 174.19(15) . . . . ?
Co1 O4 C15 C16 -48.4(3) . . . . ?
Co1 O4 C15 N17 132.79(18) . . . . ?
O2 C5 N7 C8 -0.4(3) . . . . ?
O2 C5 N7 C9 -178.6(2) . . . . ?
O3 C10 N12 C13 -178.6(2) . . . . ?
O3 C10 N12 C14 -1.9(3) . . . . ?
O4 C15 N17 C18 2.0(3) . . . . ?
O4 C15 N17 C19 167.5(2) . . . . ?
C6 C5 N7 C8 179.0(2) . . . . ?
C6 C5 N7 C9 0.9(3) . . . . ?
C11 C10 N12 C13 2.0(3) . . . . ?
C11 C10 N12 C14 178.7(2) . . . . ?
C16 C15 N17 C18 -176.9(2) . . . . ?
C16 C15 N17 C19 -11.4(3) . . . . ?
Co20 O21 C24 C25 -22.5(3) . . . . ?
Co20 O21 C24 N26 157.90(16) . . . . ?
Co20 O22 C29 C30 8.5(4) . . . . ?
Co20 O22 C29 N31 -170.76(16) . . . . ?
Co20 O23 C34 C35 -56.7(3) . . . . ?
Co20 O23 C34 N36 124.2(2) . . . . ?
O21 C24 N26 C27 -1.5(3) . . . . ?
O21 C24 N26 C28 -178.5(2) . . . . ?
O22 C29 N31 C32 -176.0(2) . . . . ?
O22 C29 N31 C33 -3.1(3) . . . . ?
O23 C34 N36 C37 -6.5(4) . . . . ?
O23 C34 N36 C38 170.5(2) . . . . ?
C25 C24 N26 C27 178.9(2) . . . . ?
C25 C24 N26 C28 1.9(3) . . . . ?
C30 C29 N31 C32 4.7(3) . . . . ?
C30 C29 N31 C33 177.6(2) . . . . ?
C35 C34 N36 C37 174.4(2) . . . . ?
C35 C34 N36 C38 -8.5(4) . . . . ?
N39 S40 C43 F44 -52.09(19) . . . . ?
N39 S40 C43 F45 -172.85(16) . . . . ?
N39 S40 C43 F46 67.66(18) . . . . ?
N39 S47 C50 F51 -57.22(19) . . . . ?
N39 S47 C50 F52 62.8(2) . . . . ?
N39 S47 C50 F53 -178.44(17) . . . . ?
S40 N39 S47 O48 -20.2(2) . . . . ?
S40 N39 S47 O49 -158.74(15) . . . . ?
S40 N39 S47 C50 92.53(16) . . . . ?
O41 S40 C43 F44 70.36(19) . . . . ?
O41 S40 C43 F45 -50.40(19) . . . . ?
O41 S40 C43 F46 -169.88(16) . . . . ?
O42 S40 C43 F44 -164.93(17) . . . . ?
O42 S40 C43 F45 74.31(18) . . . . ?
O42 S40 C43 F46 -45.17(19) . . . . ?
S47 N39 S40 O41 -22.7(2) . . . . ?
S47 N39 S40 O42 -159.61(14) . . . . ?
S47 N39 S40 C43 91.20(16) . . . . ?
O48 S47 C50 F51 64.4(2) . . . . ?
O48 S47 C50 F52 -175.51(17) . . . . ?
O48 S47 C50 F53 -56.8(2) . . . . ?
O49 S47 C50 F51 -170.71(18) . . . . ?
O49 S47 C50 F52 -50.7(2) . . . . ?
O49 S47 C50 F53 68.07(19) . . . . ?
N54 S55 C58 F59 -171.15(16) . . . . ?
N54 S55 C58 F60 69.57(18) . . . . ?
N54 S55 C58 F61 -52.3(2) . . . . ?
N54 S62 C65 F66 70.4(2) . . . . ?
N54 S62 C65 F67 -51.1(2) . . . . ?
N54 S62 C65 F68 -169.80(19) . . . . ?
S55 N54 S62 O63 19.9(2) . . . . ?
S55 N54 S62 O64 157.17(15) . . . . ?
S55 N54 S62 C65 -94.45(17) . . . . ?
O56 S55 C58 F59 66.16(19) . . . . ?
O56 S55 C58 F60 -53.11(19) . . . . ?
O56 S55 C58 F61 -175.03(18) . . . . ?
O57 S55 C58 F59 -58.19(19) . . . . ?
O57 S55 C58 F60 -177.47(17) . . . . ?
O57 S55 C58 F61 60.6(2) . . . . ?
S62 N54 S55 O56 29.5(2) . . . . ?
S62 N54 S55 O57 165.63(15) . . . . ?
S62 N54 S55 C58 -84.95(17) . . . . ?
O63 S62 C65 F66 -52.7(2) . . . . ?
O63 S62 C65 F67 -174.23(19) . . . . ?
O63 S62 C65 F68 67.1(2) . . . . ?
O64 S62 C65 F66 -177.7(2) . . . . ?
O64 S62 C65 F67 60.8(2) . . . . ?
O64 S62 C65 F68 -57.9(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_kb2119
_database_code_depnum_ccdc_archive 'CCDC 1587590'
_audit_update_record             
;
2017-11-25 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;
_audit_creation_date             2017-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H24 Co N6, 2(C2 F6 N O4 S2), 0.5(C7 H8), 0.25(C7 H7)'
_chemical_formula_sum            'C45.25 H29.75 Co F12 N8 O8 S4'
_chemical_formula_weight         1228.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co N6 C30 H30 C4 F12 S4 O8 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.3290(2)
_cell_length_b                   23.1050(3)
_cell_length_c                   23.1472(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.9636(11)
_cell_angle_gamma                90
_cell_volume                     9765.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17256
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      28.9520
_cell_measurement_theta_min      2.7930
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4962
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         2.488
_diffrn_ambient_temperature      99.97(11)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega -10.00 23.00 1.0000 150.0000 omega____ theta____ kappa____ phi______ frames - -17.0732 -99.0000 0.0000 33 #__ type_ start__ end____ width___ exp.time_ 2 omega -57.00 49.00 1.0000 150.0000 omega____ theta____ kappa____ phi______ frames - -17.0732 19.0000 90.0000 106 #__ type_ start__ end____ width___ exp.time_ 3 omega -86.00 -2.00 1.0000 150.0000 omega____ theta____ kappa____ phi______ frames - -17.0732 -57.0000 90.0000 84'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0376143000
_diffrn_orient_matrix_UB_12      -0.0076472000
_diffrn_orient_matrix_UB_13      -0.0027113000
_diffrn_orient_matrix_UB_21      -0.0001896000
_diffrn_orient_matrix_UB_22      0.0010638000
_diffrn_orient_matrix_UB_23      -0.0306346000
_diffrn_orient_matrix_UB_31      0.0096913000
_diffrn_orient_matrix_UB_32      -0.0297154000
_diffrn_orient_matrix_UB_33      -0.0004031000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16548
_reflns_number_total             20622
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1416
_refine_ls_number_reflns         20622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.039
_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)+(0.0482P)²+21.3980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40),
 C41(H41), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28),
  C29(H29), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39),
 C40(H40), C41(H41), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C61(H61),
  C65(H65)
3.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1_1 Co 0.02372(2) 0.60656(2) 0.25637(2) 0.01340(8) Uani 1 1 d . . . . .
N2_1 N -0.01474(12) 0.62562(10) 0.33907(9) 0.0161(5) Uani 1 1 d . . . . .
N3_1 N -0.08045(12) 0.56386(10) 0.25018(10) 0.0162(5) Uani 1 1 d . . . . .
N4_1 N -0.01809(12) 0.68012(10) 0.21065(10) 0.0148(4) Uani 1 1 d . . . . .
N5_1 N 0.04425(12) 0.58507(10) 0.16965(9) 0.0146(4) Uani 1 1 d . . . . .
N6_1 N 0.07987(13) 0.53342(10) 0.29364(10) 0.0168(5) Uani 1 1 d . . . . .
N7_1 N 0.12966(12) 0.64150(10) 0.27965(9) 0.0153(5) Uani 1 1 d . . . . .
C8_1 C 0.01825(16) 0.65524(12) 0.38288(12) 0.0204(6) Uani 1 1 d . . . . .
H8_1 H 0.062064 0.673855 0.377272 0.024 Uiso 1 1 calc R . . . .
C9_1 C -0.00947(18) 0.65996(13) 0.43717(13) 0.0248(6) Uani 1 1 d . . . . .
H9_1 H 0.015337 0.681409 0.466677 0.030 Uiso 1 1 calc R . . . .
C10_1 C -0.07332(17) 0.63264(14) 0.44606(13) 0.0256(7) Uani 1 1 d . . . . .
H10_1 H -0.092552 0.635373 0.481846 0.031 Uiso 1 1 calc R . . . .
C11_1 C -0.11029(16) 0.60020(13) 0.40102(12) 0.0213(6) Uani 1 1 d . . . . .
C12_1 C -0.17633(17) 0.56890(14) 0.40694(14) 0.0275(7) Uani 1 1 d . . . . .
H12_1 H -0.197405 0.570069 0.442054 0.033 Uiso 1 1 calc R . . . .
C13_1 C -0.20880(17) 0.53768(14) 0.36276(14) 0.0269(7) Uani 1 1 d . . . . .
H13_1 H -0.251986 0.517923 0.367864 0.032 Uiso 1 1 calc R . . . .
C14_1 C -0.17807(16) 0.53438(13) 0.30821(13) 0.0217(6) Uani 1 1 d . . . . .
C15_1 C -0.20889(16) 0.50218(13) 0.26054(14) 0.0245(6) Uani 1 1 d . . . . .
H15_1 H -0.251665 0.481186 0.263625 0.029 Uiso 1 1 calc R . . . .
C16_1 C -0.17618(16) 0.50172(13) 0.20997(14) 0.0242(6) Uani 1 1 d . . . . .
H16_1 H -0.196401 0.480740 0.178238 0.029 Uiso 1 1 calc R . . . .
C17_1 C -0.11181(16) 0.53326(12) 0.20653(12) 0.0199(6) Uani 1 1 d . . . . .
H17_1 H -0.089820 0.532756 0.171798 0.024 Uiso 1 1 calc R . . . .
C18_1 C -0.11313(15) 0.56482(12) 0.30078(12) 0.0175(6) Uani 1 1 d . . . . .
C19_1 C -0.07844(15) 0.59815(12) 0.34802(11) 0.0163(5) Uani 1 1 d . . . . .
C20_1 C -0.04882(16) 0.72670(12) 0.23169(12) 0.0192(6) Uani 1 1 d . . . . .
H20_1 H -0.048578 0.730580 0.271700 0.023 Uiso 1 1 calc R . . . .
C21_1 C -0.08156(17) 0.77020(13) 0.19636(13) 0.0224(6) Uani 1 1 d . . . . .
H21_1 H -0.102772 0.802143 0.212722 0.027 Uiso 1 1 calc R . . . .
C22_1 C -0.08202(17) 0.76522(13) 0.13731(13) 0.0231(6) Uani 1 1 d . . . . .
H22_1 H -0.104318 0.793461 0.113193 0.028 Uiso 1 1 calc R . . . .
C23_1 C -0.04855(16) 0.71713(12) 0.11354(12) 0.0194(6) Uani 1 1 d . . . . .
C24_1 C -0.04449(18) 0.70886(14) 0.05256(13) 0.0265(7) Uani 1 1 d . . . . .
H24_1 H -0.065818 0.735908 0.026559 0.032 Uiso 1 1 calc R . . . .
C25_1 C -0.01027(18) 0.66254(14) 0.03243(13) 0.0277(7) Uani 1 1 d . . . . .
H25_1 H -0.007663 0.658531 -0.007312 0.033 Uiso 1 1 calc R . . . .
C26_1 C 0.02221(16) 0.61928(13) 0.07064(12) 0.0208(6) Uani 1 1 d . . . . .
C27_1 C 0.05697(17) 0.56931(14) 0.05167(13) 0.0249(6) Uani 1 1 d . . . . .
H27_1 H 0.061662 0.563785 0.012367 0.030 Uiso 1 1 calc R . . . .
C28_1 C 0.08373(16) 0.52903(13) 0.09092(13) 0.0226(6) Uani 1 1 d . . . . .
H28_1 H 0.106940 0.495917 0.078859 0.027 Uiso 1 1 calc R . . . .
C29_1 C 0.07561(15) 0.53846(12) 0.14985(12) 0.0184(6) Uani 1 1 d . . . . .
H29_1 H 0.093193 0.510465 0.176368 0.022 Uiso 1 1 calc R . . . .
C30_1 C 0.01753(15) 0.62549(12) 0.13044(11) 0.0161(5) Uani 1 1 d . . . . .
C31_1 C -0.01733(14) 0.67545(12) 0.15225(11) 0.0148(5) Uani 1 1 d . . . . .
C32_1 C 0.05599(16) 0.47949(13) 0.29734(13) 0.0225(6) Uani 1 1 d . . . . .
H32_1 H 0.009323 0.470558 0.280758 0.027 Uiso 1 1 calc R . . . .
C33_1 C 0.09784(19) 0.43564(14) 0.32502(15) 0.0314(7) Uani 1 1 d . . . . .
H33_1 H 0.079603 0.398119 0.325939 0.038 Uiso 1 1 calc R . . . .
C34_1 C 0.16607(19) 0.44821(14) 0.35087(15) 0.0314(7) Uani 1 1 d . . . . .
H34_1 H 0.194374 0.419408 0.369819 0.038 Uiso 1 1 calc R . . . .
C35_1 C 0.19288(16) 0.50516(13) 0.34847(13) 0.0225(6) Uani 1 1 d . . . . .
C36_1 C 0.26300(17) 0.52308(14) 0.37488(14) 0.0276(7) Uani 1 1 d . . . . .
H36_1 H 0.292704 0.496338 0.395694 0.033 Uiso 1 1 calc R . . . .
C37_1 C 0.28651(17) 0.57791(14) 0.37004(14) 0.0267(7) Uani 1 1 d . . . . .
H37_1 H 0.331786 0.588543 0.388180 0.032 Uiso 1 1 calc R . . . .
C38_1 C 0.24325(16) 0.62009(13) 0.33756(12) 0.0200(6) Uani 1 1 d . . . . .
C39_1 C 0.26646(16) 0.67726(13) 0.32868(13) 0.0240(6) Uani 1 1 d . . . . .
H39_1 H 0.311382 0.689959 0.345817 0.029 Uiso 1 1 calc R . . . .
C40_1 C 0.22282(17) 0.71403(13) 0.29484(14) 0.0244(6) Uani 1 1 d . . . . .
H40_1 H 0.238271 0.751505 0.287728 0.029 Uiso 1 1 calc R . . . .
C41_1 C 0.15434(16) 0.69433(12) 0.27099(12) 0.0193(6) Uani 1 1 d . . . . .
H41_1 H 0.124900 0.719594 0.248017 0.023 Uiso 1 1 calc R . . . .
C42_1 C 0.17404(15) 0.60429(12) 0.31172(11) 0.0157(5) Uani 1 1 d . . . . .
C43_1 C 0.14817(15) 0.54635(12) 0.31845(11) 0.0162(5) Uani 1 1 d . . . . .
Co1_2 Co 0.47464(2) 0.41677(2) 0.72106(2) 0.01686(9) Uani 1 1 d . . . . .
N2_2 N 0.43692(13) 0.43934(10) 0.80333(10) 0.0189(5) Uani 1 1 d . . . . .
N3_2 N 0.36935(13) 0.37710(10) 0.71579(10) 0.0181(5) Uani 1 1 d . . . . .
N4_2 N 0.43250(13) 0.48891(10) 0.67141(11) 0.0215(5) Uani 1 1 d . . . . .
N5_2 N 0.49377(12) 0.39092(10) 0.63584(10) 0.0178(5) Uani 1 1 d . . . . .
N6_2 N 0.52929(13) 0.34423(10) 0.76206(10) 0.0185(5) Uani 1 1 d . . . . .
N7_2 N 0.58071(13) 0.45140(10) 0.74286(10) 0.0180(5) Uani 1 1 d . . . . .
C8_2 C 0.47105(17) 0.46863(13) 0.84685(13) 0.0245(6) Uani 1 1 d . . . . .
H8_2 H 0.514181 0.487891 0.840468 0.029 Uiso 1 1 calc R . . . .
C9_2 C 0.44543(19) 0.47199(14) 0.90185(14) 0.0294(7) Uani 1 1 d . . . . .
H9_2 H 0.471862 0.492205 0.931452 0.035 Uiso 1 1 calc R . . . .
C10_2 C 0.38152(19) 0.44546(14) 0.91171(14) 0.0281(7) Uani 1 1 d . . . . .
H10_2 H 0.363794 0.447530 0.948111 0.034 Uiso 1 1 calc R . . . .
C11_2 C 0.34228(16) 0.41483(12) 0.86654(13) 0.0211(6) Uani 1 1 d . . . . .
C12_2 C 0.27424(17) 0.38639(13) 0.87282(13) 0.0248(6) Uani 1 1 d . . . . .
H12_2 H 0.253974 0.387935 0.908265 0.030 Uiso 1 1 calc R . . . .
C13_2 C 0.23886(16) 0.35735(13) 0.82830(13) 0.0235(6) Uani 1 1 d . . . . .
H13_2 H 0.194185 0.339759 0.833232 0.028 Uiso 1 1 calc R . . . .
C14_2 C 0.26921(16) 0.35326(12) 0.77354(13) 0.0207(6) Uani 1 1 d . . . . .
C15_2 C 0.23577(16) 0.32209(13) 0.72622(13) 0.0236(6) Uani 1 1 d . . . . .
H15_2 H 0.191383 0.303337 0.729325 0.028 Uiso 1 1 calc R . . . .
C16_2 C 0.26885(17) 0.31957(14) 0.67580(13) 0.0255(6) Uani 1 1 d . . . . .
H16_2 H 0.246946 0.299507 0.644054 0.031 Uiso 1 1 calc R . . . .
C17_2 C 0.33603(16) 0.34739(13) 0.67220(13) 0.0226(6) Uani 1 1 d . . . . .
H17_2 H 0.358322 0.344950 0.637679 0.027 Uiso 1 1 calc R . . . .
C18_2 C 0.33614(15) 0.38032(12) 0.76621(12) 0.0179(6) Uani 1 1 d . . . . .
C19_2 C 0.37313(15) 0.41261(12) 0.81314(12) 0.0178(6) Uani 1 1 d . . . . .
C20_2 C 0.40358(17) 0.53765(13) 0.68961(15) 0.0268(7) Uani 1 1 d . . . . .
H20_2 H 0.405895 0.545000 0.729228 0.032 Uiso 1 1 calc R . . . .
C21_2 C 0.36964(18) 0.57850(14) 0.65115(17) 0.0334(8) Uani 1 1 d . . . . .
H21_2 H 0.350111 0.612291 0.665283 0.040 Uiso 1 1 calc R . . . .
C22_2 C 0.36555(18) 0.56827(14) 0.59311(16) 0.0333(8) Uani 1 1 d . . . . .
H22_2 H 0.342441 0.594722 0.567353 0.040 Uiso 1 1 calc R . . . .
C23_2 C 0.39626(17) 0.51775(14) 0.57233(15) 0.0276(7) Uani 1 1 d . . . . .
C24_2 C 0.39612(18) 0.50377(15) 0.51200(15) 0.0325(8) Uani 1 1 d . . . . .
H24_2 H 0.372269 0.528238 0.484609 0.039 Uiso 1 1 calc R . . . .
C25_2 C 0.42962(18) 0.45615(15) 0.49412(14) 0.0301(7) Uani 1 1 d . . . . .
H25_2 H 0.429557 0.448806 0.454614 0.036 Uiso 1 1 calc R . . . .
C26_2 C 0.46550(16) 0.41641(13) 0.53486(13) 0.0236(6) Uani 1 1 d . . . . .
C27_2 C 0.50185(18) 0.36621(14) 0.51848(14) 0.0280(7) Uani 1 1 d . . . . .
H27_2 H 0.505584 0.357973 0.479518 0.034 Uiso 1 1 calc R . . . .
C28_2 C 0.53167(17) 0.32959(14) 0.56065(13) 0.0261(7) Uani 1 1 d . . . . .
H28_2 H 0.556000 0.296241 0.550598 0.031 Uiso 1 1 calc R . . . .
C29_2 C 0.52526(16) 0.34274(13) 0.61893(13) 0.0213(6) Uani 1 1 d . . . . .
H29_2 H 0.543821 0.316656 0.647062 0.026 Uiso 1 1 calc R . . . .
C30_2 C 0.46400(15) 0.42765(12) 0.59424(12) 0.0192(6) Uani 1 1 d . . . . .
C31_2 C 0.43000(16) 0.47917(13) 0.61331(13) 0.0218(6) Uani 1 1 d . . . . .
C32_2 C 0.50334(17) 0.29150(13) 0.77106(13) 0.0237(6) Uani 1 1 d . . . . .
H32_2 H 0.456269 0.282449 0.755424 0.028 Uiso 1 1 calc R . . . .
C33_2 C 0.54350(18) 0.24917(13) 0.80287(14) 0.0275(7) Uani 1 1 d . . . . .
H33_2 H 0.523190 0.212970 0.808662 0.033 Uiso 1 1 calc R . . . .
C34_2 C 0.61317(18) 0.26168(14) 0.82543(14) 0.0281(7) Uani 1 1 d . . . . .
H34_2 H 0.640665 0.233935 0.846730 0.034 Uiso 1 1 calc R . . . .
C35_2 C 0.64307(17) 0.31664(13) 0.81628(13) 0.0224(6) Uani 1 1 d . . . . .
C36_2 C 0.71576(17) 0.33316(14) 0.83774(13) 0.0276(7) Uani 1 1 d . . . . .
H36_2 H 0.745656 0.306595 0.858627 0.033 Uiso 1 1 calc R . . . .
C37_2 C 0.74138(17) 0.38658(14) 0.82808(14) 0.0271(7) Uani 1 1 d . . . . .
H37_2 H 0.788709 0.396310 0.842548 0.033 Uiso 1 1 calc R . . . .
C38_2 C 0.69737(16) 0.42860(13) 0.79608(12) 0.0216(6) Uani 1 1 d . . . . .
C39_2 C 0.72073(17) 0.48517(14) 0.78531(13) 0.0260(7) Uani 1 1 d . . . . .
H39_2 H 0.767329 0.497095 0.799491 0.031 Uiso 1 1 calc R . . . .
C40_2 C 0.67534(17) 0.52269(14) 0.75412(14) 0.0268(7) Uani 1 1 d . . . . .
H40_2 H 0.690720 0.560123 0.746757 0.032 Uiso 1 1 calc R . . . .
C41_2 C 0.60530(16) 0.50402(13) 0.73337(12) 0.0216(6) Uani 1 1 d . . . . .
H41_2 H 0.574723 0.529755 0.711978 0.026 Uiso 1 1 calc R . . . .
C42_2 C 0.62581(15) 0.41366(12) 0.77394(11) 0.0171(5) Uani 1 1 d . . . . .
C43_2 C 0.59874(16) 0.35683(12) 0.78436(12) 0.0182(6) Uani 1 1 d . . . . .
S45_3 S -0.00879(4) 0.38226(3) 0.14915(3) 0.02174(15) Uani 1 1 d . . . . .
S52_3 S 0.11513(4) 0.31408(3) 0.13763(3) 0.02212(15) Uani 1 1 d . . . . .
F49_3 F -0.10420(15) 0.30383(13) 0.17206(13) 0.0724(8) Uani 1 1 d . . . . .
F50_3 F -0.13706(12) 0.35807(12) 0.09968(13) 0.0629(7) Uani 1 1 d . . . . .
F51_3 F -0.05783(14) 0.29121(10) 0.09157(11) 0.0542(6) Uani 1 1 d . . . . .
F56_3 F 0.18745(15) 0.40953(10) 0.15873(10) 0.0525(6) Uani 1 1 d . . . . .
F57_3 F 0.20721(13) 0.34463(12) 0.22507(9) 0.0525(6) Uani 1 1 d . . . . .
F58_3 F 0.25397(11) 0.33499(11) 0.14323(11) 0.0528(6) Uani 1 1 d . . . . .
O46_3 O -0.03554(17) 0.41488(12) 0.19435(12) 0.0498(7) Uani 1 1 d . . . . .
O47_3 O 0.00207(13) 0.41131(10) 0.09621(10) 0.0317(5) Uani 1 1 d . . . . .
O53_3 O 0.12778(12) 0.25585(10) 0.15564(10) 0.0302(5) Uani 1 1 d . . . . .
O54_3 O 0.11096(12) 0.32625(10) 0.07734(9) 0.0295(5) Uani 1 1 d . . . . .
N44_3 N 0.05464(15) 0.34138(13) 0.17425(11) 0.0299(6) Uani 1 1 d . . . . .
C48_3 C -0.08106(19) 0.33062(16) 0.12740(17) 0.0373(8) Uani 1 1 d . . . . .
C55_3 C 0.19563(19) 0.35293(17) 0.16825(15) 0.0353(8) Uani 1 1 d . . . . .
S45_4 S 0.36952(4) 0.34585(3) 0.38177(3) 0.02194(15) Uani 1 1 d . . . . .
S52_4 S 0.28539(4) 0.33580(3) 0.47676(3) 0.02165(15) Uani 1 1 d . . . . .
F49_4 F 0.26567(10) 0.27890(9) 0.33513(9) 0.0379(5) Uani 1 1 d . . . . .
F50_4 F 0.35290(12) 0.29616(10) 0.28069(8) 0.0418(5) Uani 1 1 d . . . . .
F51_4 F 0.37044(11) 0.23692(8) 0.35196(9) 0.0372(5) Uani 1 1 d . . . . .
F56_4 F 0.2642(2) 0.22564(11) 0.46330(16) 0.1075(15) Uani 1 1 d . . . . .
F57_4 F 0.20841(15) 0.26481(11) 0.53077(11) 0.0594(7) Uani 1 1 d . . . . .
F58_4 F 0.3245(2) 0.24966(15) 0.54308(14) 0.0965(13) Uani 1 1 d . . . . .
O46_4 O 0.32661(14) 0.39421(10) 0.36070(10) 0.0339(5) Uani 1 1 d . . . . .
O47_4 O 0.44672(12) 0.34732(10) 0.37644(10) 0.0309(5) Uani 1 1 d . . . . .
O53_4 O 0.22009(13) 0.34932(13) 0.44176(11) 0.0445(7) Uani 1 1 d . . . . .
O54_4 O 0.30176(14) 0.36895(13) 0.52796(12) 0.0483(7) Uani 1 1 d . . . . .
N44_4 N 0.35607(14) 0.32494(12) 0.44417(11) 0.0245(5) Uani 1 1 d . . . . .
C48_4 C 0.33758(18) 0.28581(14) 0.33463(14) 0.0282(7) Uani 1 1 d . . . . .
C55_4 C 0.2705(3) 0.26406(17) 0.50414(19) 0.0483(11) Uani 1 1 d . . . . .
S45_5 S 0.45792(5) 0.14341(4) 0.64838(5) 0.0451(2) Uani 1 1 d . . . . .
S52_5 S 0.60638(4) 0.16120(3) 0.68152(4) 0.02728(17) Uani 1 1 d . . . . .
F49_5 F 0.39270(17) 0.14962(12) 0.54450(16) 0.0870(11) Uani 1 1 d . . . . .
F50_5 F 0.48319(16) 0.09123(11) 0.55092(13) 0.0696(9) Uani 1 1 d . . . . .
F51_5 F 0.50282(17) 0.18203(11) 0.55128(11) 0.0665(8) Uani 1 1 d . . . . .
F56_5 F 0.64192(14) 0.11647(12) 0.58423(11) 0.0584(7) Uani 1 1 d . . . . .
F57_5 F 0.67260(12) 0.06467(9) 0.65983(11) 0.0507(6) Uani 1 1 d . . . . .
F58_5 F 0.73255(12) 0.14186(12) 0.64387(14) 0.0684(8) Uani 1 1 d . . . . .
O46_5 O 0.44079(16) 0.20202(14) 0.66130(15) 0.0599(8) Uani 1 1 d . . . . .
O47_5 O 0.40778(17) 0.09823(16) 0.65822(19) 0.0789(12) Uani 1 1 d . . . . .
O53_5 O 0.60280(14) 0.21729(10) 0.65629(12) 0.0398(6) Uani 1 1 d . . . . .
O54_5 O 0.64092(17) 0.15493(13) 0.73896(12) 0.0533(8) Uani 1 1 d . . . . .
N44_5 N 0.53608(15) 0.12279(12) 0.67335(13) 0.0333(7) Uani 1 1 d . . . . .
C48_5 C 0.4601(2) 0.14223(17) 0.5697(2) 0.0531(12) Uani 1 1 d . . . . .
C55_5 C 0.66642(19) 0.11878(17) 0.63969(18) 0.0391(9) Uani 1 1 d . . . . .
S45_6 S 0.22549(5) 0.69477(4) 0.50775(4) 0.03274(19) Uani 1 1 d . . . . .
S52_6 S 0.13754(4) 0.70476(4) 0.60087(4) 0.02917(18) Uani 1 1 d . . . . .
F49_6 F 0.3264(2) 0.7718(2) 0.53314(16) 0.1139(15) Uani 1 1 d . . . . .
F50_6 F 0.2794(3) 0.77219(17) 0.44349(14) 0.1207(16) Uani 1 1 d . . . . .
F51_6 F 0.2222(3) 0.80679(13) 0.51037(15) 0.1179(17) Uani 1 1 d . . . . .
F56_6 F 0.16334(17) 0.60204(11) 0.64409(12) 0.0694(8) Uani 1 1 d . . . . .
F57_6 F 0.21024(14) 0.67004(14) 0.69665(10) 0.0660(8) Uani 1 1 d . . . . .
F58_6 F 0.09420(16) 0.6562(2) 0.69093(12) 0.1048(14) Uani 1 1 d . . . . .
O46_6 O 0.28485(19) 0.65814(16) 0.49764(15) 0.0701(10) Uani 1 1 d . . . . .
O47_6 O 0.16274(16) 0.69497(17) 0.46706(13) 0.0636(9) Uani 1 1 d . . . . .
O53_6 O 0.07398(12) 0.68352(10) 0.56779(10) 0.0312(5) Uani 1 1 d . . . . .
O54_6 O 0.13281(15) 0.75972(13) 0.62746(16) 0.0628(10) Uani 1 1 d . . . . .
N44_6 N 0.21288(16) 0.69611(15) 0.57406(14) 0.0424(8) Uani 1 1 d . . . . .
C48_6 C 0.2639(4) 0.7667(3) 0.4980(2) 0.0697(15) Uani 1 1 d . . . . .
C55_6 C 0.1527(2) 0.6554(2) 0.66134(16) 0.0462(10) Uani 1 1 d . . . . .
C59_7 C 0.3458(2) 0.5504(3) 0.04984(19) 0.0644(14) Uani 1 1 d . . . . .
H59A_7 H 0.365172 0.532908 0.085561 0.097 Uiso 1 1 calc GR . . . .
H59B_7 H 0.330913 0.589346 0.057086 0.097 Uiso 1 1 calc GR . . . .
H59C_7 H 0.382850 0.550730 0.022930 0.097 Uiso 1 1 calc GR . . . .
C60_7 C 0.2812(2) 0.51627(18) 0.02478(15) 0.0380(9) Uani 1 1 d . . . . .
C61_7 C 0.23234(19) 0.53983(15) -0.01771(14) 0.0307(7) Uani 1 1 d . . . . .
H61_7 H 0.238989 0.577696 -0.029825 0.037 Uiso 1 1 calc R . . . .
C62_7 C 0.1739(2) 0.50811(17) -0.04245(15) 0.0365(8) Uani 1 1 d . . . . .
H62_7 H 0.142067 0.524690 -0.071262 0.044 Uiso 1 1 calc R . . . .
C63_7 C 0.1624(2) 0.45234(18) -0.02493(18) 0.0471(10) Uani 1 1 d . . . . .
H63_7 H 0.122789 0.431041 -0.041339 0.057 Uiso 1 1 calc R . . . .
C64_7 C 0.2109(3) 0.42851(18) 0.0176(2) 0.0560(13) Uani 1 1 d . . . . .
H64_7 H 0.204008 0.390600 0.029536 0.067 Uiso 1 1 calc R . . . .
C65_7 C 0.2686(3) 0.45961(19) 0.04252(17) 0.0494(12) Uani 1 1 d . . . . .
H65_7 H 0.299912 0.442901 0.071602 0.059 Uiso 1 1 calc R . . . .
C59_8 C 0.1327(4) 0.5557(3) 0.5037(3) 0.0382(17) Uani 0.5 1 d . . P . .
H59A_8 H 0.166709 0.528731 0.489512 0.057 Uiso 0.5 1 calc GR . P . .
H59B_8 H 0.149462 0.567284 0.542375 0.057 Uiso 0.5 1 calc GR . P . .
H59C_8 H 0.129029 0.589168 0.478928 0.057 Uiso 0.5 1 calc GR . P . .
C60_8 C 0.0656(2) 0.5303(2) 0.5038(2) 0.0579(13) Uani 1 1 d . . . . .
C61_8 C 0.0419(3) 0.5018(2) 0.4540(2) 0.0622(14) Uani 1 1 d . . . . .
H61_8 H 0.069961 0.503132 0.422417 0.075 Uiso 1 1 calc R . . . .
C65_8 C 0.0222(3) 0.5284(2) 0.5504(2) 0.0643(14) Uani 1 1 d . . . . .
H65_8 H 0.036955 0.547946 0.584563 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1_1 N2_1 2.142(2) . ?
Co1_1 N3_1 2.143(2) . ?
Co1_1 N4_1 2.111(2) . ?
Co1_1 N5_1 2.133(2) . ?
Co1_1 N6_1 2.123(2) . ?
Co1_1 N7_1 2.129(2) . ?
N2_1 C8_1 1.325(4) . ?
N2_1 C19_1 1.360(4) . ?
N3_1 C17_1 1.323(4) . ?
N3_1 C18_1 1.361(4) . ?
N4_1 C20_1 1.327(4) . ?
N4_1 C31_1 1.358(3) . ?
N5_1 C29_1 1.321(4) . ?
N5_1 C30_1 1.363(3) . ?
N6_1 C32_1 1.326(4) . ?
N6_1 C43_1 1.364(4) . ?
N7_1 C41_1 1.323(4) . ?
N7_1 C42_1 1.359(3) . ?
C8_1 H8_1 0.9300 . ?
C8_1 C9_1 1.400(4) . ?
C9_1 H9_1 0.9300 . ?
C9_1 C10_1 1.361(5) . ?
C10_1 H10_1 0.9300 . ?
C10_1 C11_1 1.409(4) . ?
C11_1 C12_1 1.427(4) . ?
C11_1 C19_1 1.404(4) . ?
C12_1 H12_1 0.9300 . ?
C12_1 C13_1 1.347(5) . ?
C13_1 H13_1 0.9300 . ?
C13_1 C14_1 1.428(4) . ?
C14_1 C15_1 1.408(4) . ?
C14_1 C18_1 1.406(4) . ?
C15_1 H15_1 0.9300 . ?
C15_1 C16_1 1.360(4) . ?
C16_1 H16_1 0.9300 . ?
C16_1 C17_1 1.395(4) . ?
C17_1 H17_1 0.9300 . ?
C18_1 C19_1 1.440(4) . ?
C20_1 H20_1 0.9300 . ?
C20_1 C21_1 1.398(4) . ?
C21_1 H21_1 0.9300 . ?
C21_1 C22_1 1.371(4) . ?
C22_1 H22_1 0.9300 . ?
C22_1 C23_1 1.404(4) . ?
C23_1 C24_1 1.433(4) . ?
C23_1 C31_1 1.403(4) . ?
C24_1 H24_1 0.9300 . ?
C24_1 C25_1 1.344(5) . ?
C25_1 H25_1 0.9300 . ?
C25_1 C26_1 1.430(4) . ?
C26_1 C27_1 1.407(4) . ?
C26_1 C30_1 1.402(4) . ?
C27_1 H27_1 0.9300 . ?
C27_1 C28_1 1.362(4) . ?
C28_1 H28_1 0.9300 . ?
C28_1 C29_1 1.402(4) . ?
C29_1 H29_1 0.9300 . ?
C30_1 C31_1 1.432(4) . ?
C32_1 H32_1 0.9300 . ?
C32_1 C33_1 1.393(4) . ?
C33_1 H33_1 0.9300 . ?
C33_1 C34_1 1.370(5) . ?
C34_1 H34_1 0.9300 . ?
C34_1 C35_1 1.407(4) . ?
C35_1 C36_1 1.436(4) . ?
C35_1 C43_1 1.401(4) . ?
C36_1 H36_1 0.9300 . ?
C36_1 C37_1 1.346(5) . ?
C37_1 H37_1 0.9300 . ?
C37_1 C38_1 1.428(4) . ?
C38_1 C39_1 1.408(4) . ?
C38_1 C42_1 1.403(4) . ?
C39_1 H39_1 0.9300 . ?
C39_1 C40_1 1.366(4) . ?
C40_1 H40_1 0.9300 . ?
C40_1 C41_1 1.403(4) . ?
C41_1 H41_1 0.9300 . ?
C42_1 C43_1 1.433(4) . ?
Co1_2 N2_2 2.146(2) . ?
Co1_2 N3_2 2.131(2) . ?
Co1_2 N4_2 2.131(2) . ?
Co1_2 N5_2 2.119(2) . ?
Co1_2 N6_2 2.133(2) . ?
Co1_2 N7_2 2.122(2) . ?
N2_2 C8_2 1.325(4) . ?
N2_2 C19_2 1.359(4) . ?
N3_2 C17_2 1.325(4) . ?
N3_2 C18_2 1.364(4) . ?
N4_2 C20_2 1.329(4) . ?
N4_2 C31_2 1.360(4) . ?
N5_2 C29_2 1.328(4) . ?
N5_2 C30_2 1.362(4) . ?
N6_2 C32_2 1.331(4) . ?
N6_2 C43_2 1.363(4) . ?
N7_2 C41_2 1.322(4) . ?
N7_2 C42_2 1.363(4) . ?
C8_2 H8_2 0.9300 . ?
C8_2 C9_2 1.397(4) . ?
C9_2 H9_2 0.9300 . ?
C9_2 C10_2 1.359(5) . ?
C10_2 H10_2 0.9300 . ?
C10_2 C11_2 1.408(4) . ?
C11_2 C12_2 1.428(4) . ?
C11_2 C19_2 1.404(4) . ?
C12_2 H12_2 0.9300 . ?
C12_2 C13_2 1.348(4) . ?
C13_2 H13_2 0.9300 . ?
C13_2 C14_2 1.431(4) . ?
C14_2 C15_2 1.406(4) . ?
C14_2 C18_2 1.400(4) . ?
C15_2 H15_2 0.9300 . ?
C15_2 C16_2 1.362(4) . ?
C16_2 H16_2 0.9300 . ?
C16_2 C17_2 1.398(4) . ?
C17_2 H17_2 0.9300 . ?
C18_2 C19_2 1.438(4) . ?
C20_2 H20_2 0.9300 . ?
C20_2 C21_2 1.405(5) . ?
C21_2 H21_2 0.9300 . ?
C21_2 C22_2 1.360(5) . ?
C22_2 H22_2 0.9300 . ?
C22_2 C23_2 1.399(5) . ?
C23_2 C24_2 1.433(5) . ?
C23_2 C31_2 1.405(4) . ?
C24_2 H24_2 0.9300 . ?
C24_2 C25_2 1.343(5) . ?
C25_2 H25_2 0.9300 . ?
C25_2 C26_2 1.434(4) . ?
C26_2 C27_2 1.406(5) . ?
C26_2 C30_2 1.401(4) . ?
C27_2 H27_2 0.9300 . ?
C27_2 C28_2 1.369(5) . ?
C28_2 H28_2 0.9300 . ?
C28_2 C29_2 1.398(4) . ?
C29_2 H29_2 0.9300 . ?
C30_2 C31_2 1.431(4) . ?
C32_2 H32_2 0.9300 . ?
C32_2 C33_2 1.395(4) . ?
C33_2 H33_2 0.9300 . ?
C33_2 C34_2 1.368(5) . ?
C34_2 H34_2 0.9300 . ?
C34_2 C35_2 1.406(4) . ?
C35_2 C36_2 1.433(4) . ?
C35_2 C43_2 1.402(4) . ?
C36_2 H36_2 0.9300 . ?
C36_2 C37_2 1.346(5) . ?
C37_2 H37_2 0.9300 . ?
C37_2 C38_2 1.428(4) . ?
C38_2 C39_2 1.404(4) . ?
C38_2 C42_2 1.409(4) . ?
C39_2 H39_2 0.9300 . ?
C39_2 C40_2 1.364(5) . ?
C40_2 H40_2 0.9300 . ?
C40_2 C41_2 1.399(4) . ?
C41_2 H41_2 0.9300 . ?
C42_2 C43_2 1.431(4) . ?
S45_3 O46_3 1.411(3) . ?
S45_3 O47_3 1.426(2) . ?
S45_3 N44_3 1.570(3) . ?
S45_3 C48_3 1.821(4) . ?
S52_3 O53_3 1.422(2) . ?
S52_3 O54_3 1.419(2) . ?
S52_3 N44_3 1.584(3) . ?
S52_3 C55_3 1.818(4) . ?
F49_3 C48_3 1.307(4) . ?
F50_3 C48_3 1.324(4) . ?
F51_3 C48_3 1.326(4) . ?
F56_3 C55_3 1.333(4) . ?
F57_3 C55_3 1.328(4) . ?
F58_3 C55_3 1.326(4) . ?
S45_4 O46_4 1.428(2) . ?
S45_4 O47_4 1.431(2) . ?
S45_4 N44_4 1.563(3) . ?
S45_4 C48_4 1.829(3) . ?
S52_4 O53_4 1.421(2) . ?
S52_4 O54_4 1.421(3) . ?
S52_4 N44_4 1.575(3) . ?
S52_4 C55_4 1.804(4) . ?
F49_4 C48_4 1.329(4) . ?
F50_4 C48_4 1.325(4) . ?
F51_4 C48_4 1.326(4) . ?
F56_4 C55_4 1.295(5) . ?
F57_4 C55_4 1.340(5) . ?
F58_4 C55_4 1.322(6) . ?
S45_5 O46_5 1.427(3) . ?
S45_5 O47_5 1.422(3) . ?
S45_5 N44_5 1.572(3) . ?
S45_5 C48_5 1.826(5) . ?
S52_5 O53_5 1.421(3) . ?
S52_5 O54_5 1.430(3) . ?
S52_5 N44_5 1.563(3) . ?
S52_5 C55_5 1.815(4) . ?
F49_5 C48_5 1.330(5) . ?
F50_5 C48_5 1.337(5) . ?
F51_5 C48_5 1.303(5) . ?
F56_5 C55_5 1.324(5) . ?
F57_5 C55_5 1.336(4) . ?
F58_5 C55_5 1.320(4) . ?
S45_6 O46_6 1.414(3) . ?
S45_6 O47_6 1.422(3) . ?
S45_6 N44_6 1.572(3) . ?
S45_6 C48_6 1.827(6) . ?
S52_6 O53_6 1.425(2) . ?
S52_6 O54_6 1.417(3) . ?
S52_6 N44_6 1.575(3) . ?
S52_6 C55_6 1.808(4) . ?
F49_6 C48_6 1.351(7) . ?
F50_6 C48_6 1.324(5) . ?
F51_6 C48_6 1.250(7) . ?
F56_6 C55_6 1.316(5) . ?
F57_6 C55_6 1.321(4) . ?
F58_6 C55_6 1.321(5) . ?
C59_7 H59A_7 0.9600 . ?
C59_7 H59B_7 0.9600 . ?
C59_7 H59C_7 0.9600 . ?
C59_7 C60_7 1.498(6) . ?
C60_7 C61_7 1.383(5) . ?
C60_7 C65_7 1.397(6) . ?
C61_7 H61_7 0.9300 . ?
C61_7 C62_7 1.381(5) . ?
C62_7 H62_7 0.9300 . ?
C62_7 C63_7 1.373(6) . ?
C63_7 H63_7 0.9300 . ?
C63_7 C64_7 1.383(7) . ?
C64_7 H64_7 0.9300 . ?
C64_7 C65_7 1.364(7) . ?
C65_7 H65_7 0.9300 . ?
C59_8 H59A_8 0.9600 . ?
C59_8 H59B_8 0.9600 . ?
C59_8 H59C_8 0.9600 . ?
C59_8 C60_8 1.363(8) . ?
C60_8 C61_8 1.367(7) . ?
C60_8 C65_8 1.395(6) . ?
C61_8 H61_8 0.9300 . ?
C61_8 C65_8 1.362(7) 3_566 ?
C65_8 C61_8 1.362(7) 3_566 ?
C65_8 H65_8 0.9300 . ?

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
N2_1 Co1_1 N3_1 78.12(9) . . ?
N4_1 Co1_1 N2_1 98.58(9) . . ?
N4_1 Co1_1 N3_1 93.12(9) . . ?
N4_1 Co1_1 N5_1 78.56(9) . . ?
N4_1 Co1_1 N6_1 170.77(9) . . ?
N4_1 Co1_1 N7_1 96.04(9) . . ?
N5_1 Co1_1 N2_1 170.92(9) . . ?
N5_1 Co1_1 N3_1 93.36(9) . . ?
N6_1 Co1_1 N2_1 89.19(9) . . ?
N6_1 Co1_1 N3_1 93.35(9) . . ?
N6_1 Co1_1 N5_1 94.50(9) . . ?
N6_1 Co1_1 N7_1 78.43(9) . . ?
N7_1 Co1_1 N2_1 93.40(9) . . ?
N7_1 Co1_1 N3_1 168.37(9) . . ?
N7_1 Co1_1 N5_1 95.47(8) . . ?
C8_1 N2_1 Co1_1 128.8(2) . . ?
C8_1 N2_1 C19_1 117.7(2) . . ?
C19_1 N2_1 Co1_1 113.16(17) . . ?
C17_1 N3_1 Co1_1 128.52(19) . . ?
C17_1 N3_1 C18_1 118.1(2) . . ?
C18_1 N3_1 Co1_1 113.01(18) . . ?
C20_1 N4_1 Co1_1 128.06(19) . . ?
C20_1 N4_1 C31_1 118.1(2) . . ?
C31_1 N4_1 Co1_1 113.62(17) . . ?
C29_1 N5_1 Co1_1 129.32(19) . . ?
C29_1 N5_1 C30_1 118.0(2) . . ?
C30_1 N5_1 Co1_1 112.63(17) . . ?
C32_1 N6_1 Co1_1 128.6(2) . . ?
C32_1 N6_1 C43_1 118.3(2) . . ?
C43_1 N6_1 Co1_1 113.05(18) . . ?
C41_1 N7_1 Co1_1 128.89(19) . . ?
C41_1 N7_1 C42_1 118.0(2) . . ?
C42_1 N7_1 Co1_1 112.85(18) . . ?
N2_1 C8_1 H8_1 118.3 . . ?
N2_1 C8_1 C9_1 123.4(3) . . ?
C9_1 C8_1 H8_1 118.3 . . ?
C8_1 C9_1 H9_1 120.6 . . ?
C10_1 C9_1 C8_1 118.9(3) . . ?
C10_1 C9_1 H9_1 120.6 . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C9_1 C10_1 C11_1 120.0(3) . . ?
C11_1 C10_1 H10_1 120.0 . . ?
C10_1 C11_1 C12_1 123.8(3) . . ?
C19_1 C11_1 C10_1 117.1(3) . . ?
C19_1 C11_1 C12_1 119.1(3) . . ?
C11_1 C12_1 H12_1 119.3 . . ?
C13_1 C12_1 C11_1 121.4(3) . . ?
C13_1 C12_1 H12_1 119.3 . . ?
C12_1 C13_1 H13_1 119.4 . . ?
C12_1 C13_1 C14_1 121.2(3) . . ?
C14_1 C13_1 H13_1 119.4 . . ?
C15_1 C14_1 C13_1 124.0(3) . . ?
C18_1 C14_1 C13_1 119.0(3) . . ?
C18_1 C14_1 C15_1 117.1(3) . . ?
C14_1 C15_1 H15_1 119.9 . . ?
C16_1 C15_1 C14_1 120.1(3) . . ?
C16_1 C15_1 H15_1 119.9 . . ?
C15_1 C16_1 H16_1 120.6 . . ?
C15_1 C16_1 C17_1 118.9(3) . . ?
C17_1 C16_1 H16_1 120.6 . . ?
N3_1 C17_1 C16_1 123.3(3) . . ?
N3_1 C17_1 H17_1 118.3 . . ?
C16_1 C17_1 H17_1 118.3 . . ?
N3_1 C18_1 C14_1 122.5(3) . . ?
N3_1 C18_1 C19_1 117.6(2) . . ?
C14_1 C18_1 C19_1 119.8(3) . . ?
N2_1 C19_1 C11_1 123.0(3) . . ?
N2_1 C19_1 C18_1 117.5(2) . . ?
C11_1 C19_1 C18_1 119.5(3) . . ?
N4_1 C20_1 H20_1 118.6 . . ?
N4_1 C20_1 C21_1 122.9(3) . . ?
C21_1 C20_1 H20_1 118.6 . . ?
C20_1 C21_1 H21_1 120.4 . . ?
C22_1 C21_1 C20_1 119.2(3) . . ?
C22_1 C21_1 H21_1 120.4 . . ?
C21_1 C22_1 H22_1 120.3 . . ?
C21_1 C22_1 C23_1 119.5(3) . . ?
C23_1 C22_1 H22_1 120.3 . . ?
C22_1 C23_1 C24_1 123.6(3) . . ?
C31_1 C23_1 C22_1 117.4(3) . . ?
C31_1 C23_1 C24_1 119.0(3) . . ?
C23_1 C24_1 H24_1 119.6 . . ?
C25_1 C24_1 C23_1 120.9(3) . . ?
C25_1 C24_1 H24_1 119.6 . . ?
C24_1 C25_1 H25_1 119.2 . . ?
C24_1 C25_1 C26_1 121.6(3) . . ?
C26_1 C25_1 H25_1 119.2 . . ?
C27_1 C26_1 C25_1 123.8(3) . . ?
C30_1 C26_1 C25_1 118.8(3) . . ?
C30_1 C26_1 C27_1 117.4(3) . . ?
C26_1 C27_1 H27_1 120.0 . . ?
C28_1 C27_1 C26_1 119.9(3) . . ?
C28_1 C27_1 H27_1 120.0 . . ?
C27_1 C28_1 H28_1 120.6 . . ?
C27_1 C28_1 C29_1 118.7(3) . . ?
C29_1 C28_1 H28_1 120.6 . . ?
N5_1 C29_1 C28_1 123.4(3) . . ?
N5_1 C29_1 H29_1 118.3 . . ?
C28_1 C29_1 H29_1 118.3 . . ?
N5_1 C30_1 C26_1 122.6(3) . . ?
N5_1 C30_1 C31_1 117.6(2) . . ?
C26_1 C30_1 C31_1 119.9(2) . . ?
N4_1 C31_1 C23_1 122.9(3) . . ?
N4_1 C31_1 C30_1 117.3(2) . . ?
C23_1 C31_1 C30_1 119.8(2) . . ?
N6_1 C32_1 H32_1 118.6 . . ?
N6_1 C32_1 C33_1 122.8(3) . . ?
C33_1 C32_1 H32_1 118.6 . . ?
C32_1 C33_1 H33_1 120.3 . . ?
C34_1 C33_1 C32_1 119.5(3) . . ?
C34_1 C33_1 H33_1 120.3 . . ?
C33_1 C34_1 H34_1 120.3 . . ?
C33_1 C34_1 C35_1 119.3(3) . . ?
C35_1 C34_1 H34_1 120.3 . . ?
C34_1 C35_1 C36_1 123.8(3) . . ?
C43_1 C35_1 C34_1 117.6(3) . . ?
C43_1 C35_1 C36_1 118.6(3) . . ?
C35_1 C36_1 H36_1 119.4 . . ?
C37_1 C36_1 C35_1 121.2(3) . . ?
C37_1 C36_1 H36_1 119.4 . . ?
C36_1 C37_1 H37_1 119.4 . . ?
C36_1 C37_1 C38_1 121.2(3) . . ?
C38_1 C37_1 H37_1 119.4 . . ?
C39_1 C38_1 C37_1 123.8(3) . . ?
C42_1 C38_1 C37_1 119.2(3) . . ?
C42_1 C38_1 C39_1 117.1(3) . . ?
C38_1 C39_1 H39_1 120.1 . . ?
C40_1 C39_1 C38_1 119.9(3) . . ?
C40_1 C39_1 H39_1 120.1 . . ?
C39_1 C40_1 H40_1 120.5 . . ?
C39_1 C40_1 C41_1 118.9(3) . . ?
C41_1 C40_1 H40_1 120.5 . . ?
N7_1 C41_1 C40_1 123.1(3) . . ?
N7_1 C41_1 H41_1 118.5 . . ?
C40_1 C41_1 H41_1 118.5 . . ?
N7_1 C42_1 C38_1 123.0(3) . . ?
N7_1 C42_1 C43_1 117.5(2) . . ?
C38_1 C42_1 C43_1 119.5(2) . . ?
N6_1 C43_1 C35_1 122.4(3) . . ?
N6_1 C43_1 C42_1 117.3(2) . . ?
C35_1 C43_1 C42_1 120.2(3) . . ?
N3_2 Co1_2 N2_2 78.20(9) . . ?
N3_2 Co1_2 N4_2 91.22(9) . . ?
N3_2 Co1_2 N6_2 94.33(9) . . ?
N4_2 Co1_2 N2_2 99.14(9) . . ?
N4_2 Co1_2 N6_2 171.47(9) . . ?
N5_2 Co1_2 N2_2 170.61(9) . . ?
N5_2 Co1_2 N3_2 92.72(9) . . ?
N5_2 Co1_2 N4_2 78.46(9) . . ?
N5_2 Co1_2 N6_2 94.79(9) . . ?
N5_2 Co1_2 N7_2 96.07(9) . . ?
N6_2 Co1_2 N2_2 88.35(9) . . ?
N7_2 Co1_2 N2_2 93.23(9) . . ?
N7_2 Co1_2 N3_2 169.23(9) . . ?
N7_2 Co1_2 N4_2 96.62(9) . . ?
N7_2 Co1_2 N6_2 78.77(9) . . ?
C8_2 N2_2 Co1_2 129.2(2) . . ?
C8_2 N2_2 C19_2 117.5(3) . . ?
C19_2 N2_2 Co1_2 112.70(18) . . ?
C17_2 N3_2 Co1_2 128.5(2) . . ?
C17_2 N3_2 C18_2 118.0(2) . . ?
C18_2 N3_2 Co1_2 113.36(18) . . ?
C20_2 N4_2 Co1_2 128.9(2) . . ?
C20_2 N4_2 C31_2 118.3(3) . . ?
C31_2 N4_2 Co1_2 112.54(19) . . ?
C29_2 N5_2 Co1_2 128.4(2) . . ?
C29_2 N5_2 C30_2 118.1(3) . . ?
C30_2 N5_2 Co1_2 113.22(19) . . ?
C32_2 N6_2 Co1_2 128.9(2) . . ?
C32_2 N6_2 C43_2 118.1(3) . . ?
C43_2 N6_2 Co1_2 112.81(18) . . ?
C41_2 N7_2 Co1_2 128.7(2) . . ?
C41_2 N7_2 C42_2 118.4(2) . . ?
C42_2 N7_2 Co1_2 112.68(18) . . ?
N2_2 C8_2 H8_2 118.4 . . ?
N2_2 C8_2 C9_2 123.2(3) . . ?
C9_2 C8_2 H8_2 118.4 . . ?
C8_2 C9_2 H9_2 120.3 . . ?
C10_2 C9_2 C8_2 119.4(3) . . ?
C10_2 C9_2 H9_2 120.3 . . ?
C9_2 C10_2 H10_2 120.2 . . ?
C9_2 C10_2 C11_2 119.6(3) . . ?
C11_2 C10_2 H10_2 120.2 . . ?
C10_2 C11_2 C12_2 123.4(3) . . ?
C19_2 C11_2 C10_2 117.0(3) . . ?
C19_2 C11_2 C12_2 119.7(3) . . ?
C11_2 C12_2 H12_2 119.4 . . ?
C13_2 C12_2 C11_2 121.2(3) . . ?
C13_2 C12_2 H12_2 119.4 . . ?
C12_2 C13_2 H13_2 119.6 . . ?
C12_2 C13_2 C14_2 120.8(3) . . ?
C14_2 C13_2 H13_2 119.6 . . ?
C15_2 C14_2 C13_2 123.2(3) . . ?
C18_2 C14_2 C13_2 119.3(3) . . ?
C18_2 C14_2 C15_2 117.5(3) . . ?
C14_2 C15_2 H15_2 120.2 . . ?
C16_2 C15_2 C14_2 119.5(3) . . ?
C16_2 C15_2 H15_2 120.2 . . ?
C15_2 C16_2 H16_2 120.3 . . ?
C15_2 C16_2 C17_2 119.4(3) . . ?
C17_2 C16_2 H16_2 120.3 . . ?
N3_2 C17_2 C16_2 122.9(3) . . ?
N3_2 C17_2 H17_2 118.6 . . ?
C16_2 C17_2 H17_2 118.6 . . ?
N3_2 C18_2 C14_2 122.7(3) . . ?
N3_2 C18_2 C19_2 117.3(2) . . ?
C14_2 C18_2 C19_2 120.1(3) . . ?
N2_2 C19_2 C11_2 123.3(3) . . ?
N2_2 C19_2 C18_2 117.8(2) . . ?
C11_2 C19_2 C18_2 119.0(3) . . ?
N4_2 C20_2 H20_2 118.8 . . ?
N4_2 C20_2 C21_2 122.4(3) . . ?
C21_2 C20_2 H20_2 118.8 . . ?
C20_2 C21_2 H21_2 120.2 . . ?
C22_2 C21_2 C20_2 119.5(3) . . ?
C22_2 C21_2 H21_2 120.2 . . ?
C21_2 C22_2 H22_2 120.2 . . ?
C21_2 C22_2 C23_2 119.7(3) . . ?
C23_2 C22_2 H22_2 120.2 . . ?
C22_2 C23_2 C24_2 123.8(3) . . ?
C22_2 C23_2 C31_2 117.6(3) . . ?
C31_2 C23_2 C24_2 118.6(3) . . ?
C23_2 C24_2 H24_2 119.2 . . ?
C25_2 C24_2 C23_2 121.5(3) . . ?
C25_2 C24_2 H24_2 119.2 . . ?
C24_2 C25_2 H25_2 119.4 . . ?
C24_2 C25_2 C26_2 121.2(3) . . ?
C26_2 C25_2 H25_2 119.4 . . ?
C27_2 C26_2 C25_2 123.5(3) . . ?
C30_2 C26_2 C25_2 118.6(3) . . ?
C30_2 C26_2 C27_2 117.9(3) . . ?
C26_2 C27_2 H27_2 120.4 . . ?
C28_2 C27_2 C26_2 119.1(3) . . ?
C28_2 C27_2 H27_2 120.4 . . ?
C27_2 C28_2 H28_2 120.3 . . ?
C27_2 C28_2 C29_2 119.5(3) . . ?
C29_2 C28_2 H28_2 120.3 . . ?
N5_2 C29_2 C28_2 122.8(3) . . ?
N5_2 C29_2 H29_2 118.6 . . ?
C28_2 C29_2 H29_2 118.6 . . ?
N5_2 C30_2 C26_2 122.5(3) . . ?
N5_2 C30_2 C31_2 117.3(3) . . ?
C26_2 C30_2 C31_2 120.2(3) . . ?
N4_2 C31_2 C23_2 122.5(3) . . ?
N4_2 C31_2 C30_2 117.7(3) . . ?
C23_2 C31_2 C30_2 119.8(3) . . ?
N6_2 C32_2 H32_2 118.5 . . ?
N6_2 C32_2 C33_2 123.0(3) . . ?
C33_2 C32_2 H32_2 118.5 . . ?
C32_2 C33_2 H33_2 120.5 . . ?
C34_2 C33_2 C32_2 119.1(3) . . ?
C34_2 C33_2 H33_2 120.5 . . ?
C33_2 C34_2 H34_2 120.1 . . ?
C33_2 C34_2 C35_2 119.8(3) . . ?
C35_2 C34_2 H34_2 120.1 . . ?
C34_2 C35_2 C36_2 123.4(3) . . ?
C43_2 C35_2 C34_2 117.5(3) . . ?
C43_2 C35_2 C36_2 119.1(3) . . ?
C35_2 C36_2 H36_2 119.5 . . ?
C37_2 C36_2 C35_2 120.9(3) . . ?
C37_2 C36_2 H36_2 119.5 . . ?
C36_2 C37_2 H37_2 119.3 . . ?
C36_2 C37_2 C38_2 121.3(3) . . ?
C38_2 C37_2 H37_2 119.3 . . ?
C39_2 C38_2 C37_2 123.9(3) . . ?
C39_2 C38_2 C42_2 116.9(3) . . ?
C42_2 C38_2 C37_2 119.2(3) . . ?
C38_2 C39_2 H39_2 119.9 . . ?
C40_2 C39_2 C38_2 120.3(3) . . ?
C40_2 C39_2 H39_2 119.9 . . ?
C39_2 C40_2 H40_2 120.5 . . ?
C39_2 C40_2 C41_2 119.0(3) . . ?
C41_2 C40_2 H40_2 120.5 . . ?
N7_2 C41_2 C40_2 122.9(3) . . ?
N7_2 C41_2 H41_2 118.6 . . ?
C40_2 C41_2 H41_2 118.6 . . ?
N7_2 C42_2 C38_2 122.6(3) . . ?
N7_2 C42_2 C43_2 118.2(2) . . ?
C38_2 C42_2 C43_2 119.2(3) . . ?
N6_2 C43_2 C35_2 122.5(3) . . ?
N6_2 C43_2 C42_2 117.3(2) . . ?
C35_2 C43_2 C42_2 120.2(3) . . ?
O46_3 S45_3 O47_3 117.95(16) . . ?
O46_3 S45_3 N44_3 109.90(16) . . ?
O46_3 S45_3 C48_3 105.29(18) . . ?
O47_3 S45_3 N44_3 116.57(15) . . ?
O47_3 S45_3 C48_3 102.90(16) . . ?
N44_3 S45_3 C48_3 101.88(16) . . ?
O53_3 S52_3 N44_3 108.90(14) . . ?
O53_3 S52_3 C55_3 104.28(16) . . ?
O54_3 S52_3 O53_3 118.00(14) . . ?
O54_3 S52_3 N44_3 117.83(14) . . ?
O54_3 S52_3 C55_3 104.98(15) . . ?
N44_3 S52_3 C55_3 100.19(16) . . ?
S45_3 N44_3 S52_3 124.87(17) . . ?
F49_3 C48_3 S45_3 111.7(3) . . ?
F49_3 C48_3 F50_3 108.6(3) . . ?
F49_3 C48_3 F51_3 108.3(3) . . ?
F50_3 C48_3 S45_3 109.6(3) . . ?
F50_3 C48_3 F51_3 107.6(3) . . ?
F51_3 C48_3 S45_3 110.9(2) . . ?
F56_3 C55_3 S52_3 110.1(2) . . ?
F57_3 C55_3 S52_3 111.7(2) . . ?
F57_3 C55_3 F56_3 108.1(3) . . ?
F58_3 C55_3 S52_3 109.5(3) . . ?
F58_3 C55_3 F56_3 108.6(3) . . ?
F58_3 C55_3 F57_3 108.8(3) . . ?
O46_4 S45_4 O47_4 118.13(15) . . ?
O46_4 S45_4 N44_4 115.55(14) . . ?
O46_4 S45_4 C48_4 104.55(15) . . ?
O47_4 S45_4 N44_4 108.86(14) . . ?
O47_4 S45_4 C48_4 103.55(14) . . ?
N44_4 S45_4 C48_4 104.42(15) . . ?
O53_4 S52_4 O54_4 117.61(18) . . ?
O53_4 S52_4 N44_4 116.70(15) . . ?
O53_4 S52_4 C55_4 104.9(2) . . ?
O54_4 S52_4 N44_4 111.24(15) . . ?
O54_4 S52_4 C55_4 103.3(2) . . ?
N44_4 S52_4 C55_4 100.26(17) . . ?
S45_4 N44_4 S52_4 126.57(17) . . ?
F49_4 C48_4 S45_4 110.6(2) . . ?
F50_4 C48_4 S45_4 110.0(2) . . ?
F50_4 C48_4 F49_4 108.7(3) . . ?
F50_4 C48_4 F51_4 108.1(3) . . ?
F51_4 C48_4 S45_4 110.6(2) . . ?
F51_4 C48_4 F49_4 108.7(3) . . ?
F56_4 C55_4 S52_4 112.3(3) . . ?
F56_4 C55_4 F57_4 108.6(4) . . ?
F56_4 C55_4 F58_4 109.8(4) . . ?
F57_4 C55_4 S52_4 108.1(3) . . ?
F58_4 C55_4 S52_4 110.1(3) . . ?
F58_4 C55_4 F57_4 107.7(3) . . ?
O46_5 S45_5 N44_5 114.87(18) . . ?
O46_5 S45_5 C48_5 104.3(2) . . ?
O47_5 S45_5 O46_5 120.4(2) . . ?
O47_5 S45_5 N44_5 107.43(18) . . ?
O47_5 S45_5 C48_5 102.6(2) . . ?
N44_5 S45_5 C48_5 105.35(18) . . ?
O53_5 S52_5 O54_5 118.41(17) . . ?
O53_5 S52_5 N44_5 117.39(15) . . ?
O53_5 S52_5 C55_5 106.37(18) . . ?
O54_5 S52_5 N44_5 110.43(18) . . ?
O54_5 S52_5 C55_5 101.61(18) . . ?
N44_5 S52_5 C55_5 99.23(17) . . ?
S52_5 N44_5 S45_5 126.02(19) . . ?
F49_5 C48_5 S45_5 109.6(4) . . ?
F49_5 C48_5 F50_5 106.2(3) . . ?
F50_5 C48_5 S45_5 111.8(3) . . ?
F51_5 C48_5 S45_5 112.4(3) . . ?
F51_5 C48_5 F49_5 109.1(4) . . ?
F51_5 C48_5 F50_5 107.4(4) . . ?
F56_5 C55_5 S52_5 111.6(3) . . ?
F56_5 C55_5 F57_5 108.2(3) . . ?
F57_5 C55_5 S52_5 110.9(3) . . ?
F58_5 C55_5 S52_5 109.8(3) . . ?
F58_5 C55_5 F56_5 108.6(3) . . ?
F58_5 C55_5 F57_5 107.6(3) . . ?
O46_6 S45_6 O47_6 118.8(2) . . ?
O46_6 S45_6 N44_6 110.70(18) . . ?
O46_6 S45_6 C48_6 102.4(3) . . ?
O47_6 S45_6 N44_6 117.88(17) . . ?
O47_6 S45_6 C48_6 102.3(2) . . ?
N44_6 S45_6 C48_6 101.1(2) . . ?
O53_6 S52_6 N44_6 116.66(17) . . ?
O53_6 S52_6 C55_6 105.24(17) . . ?
O54_6 S52_6 O53_6 117.66(16) . . ?
O54_6 S52_6 N44_6 111.92(19) . . ?
O54_6 S52_6 C55_6 103.9(2) . . ?
N44_6 S52_6 C55_6 98.27(18) . . ?
S45_6 N44_6 S52_6 126.5(2) . . ?
F49_6 C48_6 S45_6 108.7(4) . . ?
F50_6 C48_6 S45_6 108.8(4) . . ?
F50_6 C48_6 F49_6 108.9(5) . . ?
F51_6 C48_6 S45_6 113.3(4) . . ?
F51_6 C48_6 F49_6 107.6(5) . . ?
F51_6 C48_6 F50_6 109.5(5) . . ?
F56_6 C55_6 S52_6 111.9(3) . . ?
F56_6 C55_6 F57_6 107.2(4) . . ?
F56_6 C55_6 F58_6 108.5(4) . . ?
F57_6 C55_6 S52_6 112.3(3) . . ?
F57_6 C55_6 F58_6 108.4(3) . . ?
F58_6 C55_6 S52_6 108.4(3) . . ?
H59A_7 C59_7 H59B_7 109.5 . . ?
H59A_7 C59_7 H59C_7 109.5 . . ?
H59B_7 C59_7 H59C_7 109.5 . . ?
C60_7 C59_7 H59A_7 109.5 . . ?
C60_7 C59_7 H59B_7 109.5 . . ?
C60_7 C59_7 H59C_7 109.5 . . ?
C61_7 C60_7 C59_7 120.7(4) . . ?
C61_7 C60_7 C65_7 117.7(4) . . ?
C65_7 C60_7 C59_7 121.6(4) . . ?
C60_7 C61_7 H61_7 119.4 . . ?
C62_7 C61_7 C60_7 121.1(3) . . ?
C62_7 C61_7 H61_7 119.4 . . ?
C61_7 C62_7 H62_7 119.7 . . ?
C63_7 C62_7 C61_7 120.6(4) . . ?
C63_7 C62_7 H62_7 119.7 . . ?
C62_7 C63_7 H63_7 120.7 . . ?
C62_7 C63_7 C64_7 118.6(4) . . ?
C64_7 C63_7 H63_7 120.7 . . ?
C63_7 C64_7 H64_7 119.4 . . ?
C65_7 C64_7 C63_7 121.2(4) . . ?
C65_7 C64_7 H64_7 119.4 . . ?
C60_7 C65_7 H65_7 119.6 . . ?
C64_7 C65_7 C60_7 120.7(4) . . ?
C64_7 C65_7 H65_7 119.6 . . ?
H59A_8 C59_8 H59B_8 109.5 . . ?
H59A_8 C59_8 H59C_8 109.5 . . ?
H59B_8 C59_8 H59C_8 109.5 . . ?
C60_8 C59_8 H59A_8 109.5 . . ?
C60_8 C59_8 H59B_8 109.5 . . ?
C60_8 C59_8 H59C_8 109.5 . . ?
C59_8 C60_8 C61_8 115.2(5) . . ?
C59_8 C60_8 C65_8 126.2(6) . . ?
C61_8 C60_8 C65_8 118.4(5) . . ?
C60_8 C61_8 H61_8 119.4 . . ?
C65_8 C61_8 C60_8 121.3(4) 3_566 . ?
C65_8 C61_8 H61_8 119.4 3_566 . ?
C60_8 C65_8 H65_8 119.9 . . ?
C61_8 C65_8 C60_8 120.3(5) 3_566 . ?
C61_8 C65_8 H65_8 119.9 3_566 . ?

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_1 N2_1 C8_1 C9_1 -173.4(2) . . . . ?
Co1_1 N2_1 C19_1 C11_1 174.2(2) . . . . ?
Co1_1 N2_1 C19_1 C18_1 -4.6(3) . . . . ?
Co1_1 N3_1 C17_1 C16_1 172.2(2) . . . . ?
Co1_1 N3_1 C18_1 C14_1 -173.3(2) . . . . ?
Co1_1 N3_1 C18_1 C19_1 6.1(3) . . . . ?
Co1_1 N4_1 C20_1 C21_1 -173.1(2) . . . . ?
Co1_1 N4_1 C31_1 C23_1 174.2(2) . . . . ?
Co1_1 N4_1 C31_1 C30_1 -6.1(3) . . . . ?
Co1_1 N5_1 C29_1 C28_1 178.0(2) . . . . ?
Co1_1 N5_1 C30_1 C26_1 -177.5(2) . . . . ?
Co1_1 N5_1 C30_1 C31_1 1.6(3) . . . . ?
Co1_1 N6_1 C32_1 C33_1 -177.6(2) . . . . ?
Co1_1 N6_1 C43_1 C35_1 176.2(2) . . . . ?
Co1_1 N6_1 C43_1 C42_1 -5.1(3) . . . . ?
Co1_1 N7_1 C41_1 C40_1 171.9(2) . . . . ?
Co1_1 N7_1 C42_1 C38_1 -172.5(2) . . . . ?
Co1_1 N7_1 C42_1 C43_1 8.0(3) . . . . ?
N2_1 C8_1 C9_1 C10_1 0.4(5) . . . . ?
N3_1 C18_1 C19_1 N2_1 -1.1(4) . . . . ?
N3_1 C18_1 C19_1 C11_1 -179.9(2) . . . . ?
N4_1 C20_1 C21_1 C22_1 -0.3(5) . . . . ?
N5_1 C30_1 C31_1 N4_1 3.0(4) . . . . ?
N5_1 C30_1 C31_1 C23_1 -177.3(2) . . . . ?
N6_1 C32_1 C33_1 C34_1 1.5(5) . . . . ?
N7_1 C42_1 C43_1 N6_1 -2.0(4) . . . . ?
N7_1 C42_1 C43_1 C35_1 176.7(2) . . . . ?
C8_1 N2_1 C19_1 C11_1 0.3(4) . . . . ?
C8_1 N2_1 C19_1 C18_1 -178.5(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 0.1(5) . . . . ?
C9_1 C10_1 C11_1 C12_1 178.2(3) . . . . ?
C9_1 C10_1 C11_1 C19_1 -0.3(4) . . . . ?
C10_1 C11_1 C12_1 C13_1 -178.8(3) . . . . ?
C10_1 C11_1 C19_1 N2_1 0.1(4) . . . . ?
C10_1 C11_1 C19_1 C18_1 178.9(3) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.4(5) . . . . ?
C12_1 C11_1 C19_1 N2_1 -178.5(3) . . . . ?
C12_1 C11_1 C19_1 C18_1 0.3(4) . . . . ?
C12_1 C13_1 C14_1 C15_1 179.4(3) . . . . ?
C12_1 C13_1 C14_1 C18_1 -0.6(5) . . . . ?
C13_1 C14_1 C15_1 C16_1 179.6(3) . . . . ?
C13_1 C14_1 C18_1 N3_1 180.0(3) . . . . ?
C13_1 C14_1 C18_1 C19_1 0.6(4) . . . . ?
C14_1 C15_1 C16_1 C17_1 0.4(5) . . . . ?
C14_1 C18_1 C19_1 N2_1 178.4(2) . . . . ?
C14_1 C18_1 C19_1 C11_1 -0.4(4) . . . . ?
C15_1 C14_1 C18_1 N3_1 0.0(4) . . . . ?
C15_1 C14_1 C18_1 C19_1 -179.4(3) . . . . ?
C15_1 C16_1 C17_1 N3_1 0.1(5) . . . . ?
C17_1 N3_1 C18_1 C14_1 0.4(4) . . . . ?
C17_1 N3_1 C18_1 C19_1 179.9(2) . . . . ?
C18_1 N3_1 C17_1 C16_1 -0.5(4) . . . . ?
C18_1 C14_1 C15_1 C16_1 -0.4(4) . . . . ?
C19_1 N2_1 C8_1 C9_1 -0.6(4) . . . . ?
C19_1 C11_1 C12_1 C13_1 -0.3(5) . . . . ?
C20_1 N4_1 C31_1 C23_1 -1.0(4) . . . . ?
C20_1 N4_1 C31_1 C30_1 178.6(2) . . . . ?
C20_1 C21_1 C22_1 C23_1 -1.1(4) . . . . ?
C21_1 C22_1 C23_1 C24_1 -178.3(3) . . . . ?
C21_1 C22_1 C23_1 C31_1 1.4(4) . . . . ?
C22_1 C23_1 C24_1 C25_1 178.5(3) . . . . ?
C22_1 C23_1 C31_1 N4_1 -0.3(4) . . . . ?
C22_1 C23_1 C31_1 C30_1 180.0(3) . . . . ?
C23_1 C24_1 C25_1 C26_1 1.1(5) . . . . ?
C24_1 C23_1 C31_1 N4_1 179.4(3) . . . . ?
C24_1 C23_1 C31_1 C30_1 -0.3(4) . . . . ?
C24_1 C25_1 C26_1 C27_1 178.3(3) . . . . ?
C24_1 C25_1 C26_1 C30_1 0.5(5) . . . . ?
C25_1 C26_1 C27_1 C28_1 -177.2(3) . . . . ?
C25_1 C26_1 C30_1 N5_1 177.2(3) . . . . ?
C25_1 C26_1 C30_1 C31_1 -1.9(4) . . . . ?
C26_1 C27_1 C28_1 C29_1 0.2(5) . . . . ?
C26_1 C30_1 C31_1 N4_1 -177.8(2) . . . . ?
C26_1 C30_1 C31_1 C23_1 1.9(4) . . . . ?
C27_1 C26_1 C30_1 N5_1 -0.8(4) . . . . ?
C27_1 C26_1 C30_1 C31_1 -179.9(3) . . . . ?
C27_1 C28_1 C29_1 N5_1 -1.2(4) . . . . ?
C29_1 N5_1 C30_1 C26_1 0.0(4) . . . . ?
C29_1 N5_1 C30_1 C31_1 179.1(2) . . . . ?
C30_1 N5_1 C29_1 C28_1 1.0(4) . . . . ?
C30_1 C26_1 C27_1 C28_1 0.7(4) . . . . ?
C31_1 N4_1 C20_1 C21_1 1.4(4) . . . . ?
C31_1 C23_1 C24_1 C25_1 -1.2(5) . . . . ?
C32_1 N6_1 C43_1 C35_1 -1.3(4) . . . . ?
C32_1 N6_1 C43_1 C42_1 177.4(2) . . . . ?
C32_1 C33_1 C34_1 C35_1 -0.6(5) . . . . ?
C33_1 C34_1 C35_1 C36_1 179.0(3) . . . . ?
C33_1 C34_1 C35_1 C43_1 -1.1(5) . . . . ?
C34_1 C35_1 C36_1 C37_1 178.5(3) . . . . ?
C34_1 C35_1 C43_1 N6_1 2.1(4) . . . . ?
C34_1 C35_1 C43_1 C42_1 -176.5(3) . . . . ?
C35_1 C36_1 C37_1 C38_1 -1.2(5) . . . . ?
C36_1 C35_1 C43_1 N6_1 -177.9(3) . . . . ?
C36_1 C35_1 C43_1 C42_1 3.4(4) . . . . ?
C36_1 C37_1 C38_1 C39_1 -176.8(3) . . . . ?
C36_1 C37_1 C38_1 C42_1 1.9(5) . . . . ?
C37_1 C38_1 C39_1 C40_1 177.1(3) . . . . ?
C37_1 C38_1 C42_1 N7_1 -179.3(3) . . . . ?
C37_1 C38_1 C42_1 C43_1 0.1(4) . . . . ?
C38_1 C39_1 C40_1 C41_1 2.0(4) . . . . ?
C38_1 C42_1 C43_1 N6_1 178.5(2) . . . . ?
C38_1 C42_1 C43_1 C35_1 -2.7(4) . . . . ?
C39_1 C38_1 C42_1 N7_1 -0.5(4) . . . . ?
C39_1 C38_1 C42_1 C43_1 178.9(3) . . . . ?
C39_1 C40_1 C41_1 N7_1 0.0(5) . . . . ?
C41_1 N7_1 C42_1 C38_1 2.4(4) . . . . ?
C41_1 N7_1 C42_1 C43_1 -177.0(2) . . . . ?
C42_1 N7_1 C41_1 C40_1 -2.1(4) . . . . ?
C42_1 C38_1 C39_1 C40_1 -1.7(4) . . . . ?
C43_1 N6_1 C32_1 C33_1 -0.5(4) . . . . ?
C43_1 C35_1 C36_1 C37_1 -1.5(5) . . . . ?
Co1_2 N2_2 C8_2 C9_2 -168.7(2) . . . . ?
Co1_2 N2_2 C19_2 C11_2 172.0(2) . . . . ?
Co1_2 N2_2 C19_2 C18_2 -7.7(3) . . . . ?
Co1_2 N3_2 C17_2 C16_2 174.9(2) . . . . ?
Co1_2 N3_2 C18_2 C14_2 -175.0(2) . . . . ?
Co1_2 N3_2 C18_2 C19_2 4.3(3) . . . . ?
Co1_2 N4_2 C20_2 C21_2 -171.9(2) . . . . ?
Co1_2 N4_2 C31_2 C23_2 172.3(2) . . . . ?
Co1_2 N4_2 C31_2 C30_2 -8.3(3) . . . . ?
Co1_2 N5_2 C29_2 C28_2 177.0(2) . . . . ?
Co1_2 N5_2 C30_2 C26_2 -175.1(2) . . . . ?
Co1_2 N5_2 C30_2 C31_2 4.6(3) . . . . ?
Co1_2 N6_2 C32_2 C33_2 -174.6(2) . . . . ?
Co1_2 N6_2 C43_2 C35_2 176.0(2) . . . . ?
Co1_2 N6_2 C43_2 C42_2 -4.1(3) . . . . ?
Co1_2 N7_2 C41_2 C40_2 174.9(2) . . . . ?
Co1_2 N7_2 C42_2 C38_2 -176.1(2) . . . . ?
Co1_2 N7_2 C42_2 C43_2 3.7(3) . . . . ?
N2_2 C8_2 C9_2 C10_2 -1.7(5) . . . . ?
N3_2 C18_2 C19_2 N2_2 2.4(4) . . . . ?
N3_2 C18_2 C19_2 C11_2 -177.3(2) . . . . ?
N4_2 C20_2 C21_2 C22_2 0.3(5) . . . . ?
N5_2 C30_2 C31_2 N4_2 2.6(4) . . . . ?
N5_2 C30_2 C31_2 C23_2 -177.9(3) . . . . ?
N6_2 C32_2 C33_2 C34_2 -0.9(5) . . . . ?
N7_2 C42_2 C43_2 N6_2 0.3(4) . . . . ?
N7_2 C42_2 C43_2 C35_2 -179.8(2) . . . . ?
C8_2 N2_2 C19_2 C11_2 0.2(4) . . . . ?
C8_2 N2_2 C19_2 C18_2 -179.5(3) . . . . ?
C8_2 C9_2 C10_2 C11_2 0.3(5) . . . . ?
C9_2 C10_2 C11_2 C12_2 -179.1(3) . . . . ?
C9_2 C10_2 C11_2 C19_2 1.2(4) . . . . ?
C10_2 C11_2 C12_2 C13_2 -179.7(3) . . . . ?
C10_2 C11_2 C19_2 N2_2 -1.5(4) . . . . ?
C10_2 C11_2 C19_2 C18_2 178.1(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 1.2(5) . . . . ?
C12_2 C11_2 C19_2 N2_2 178.8(3) . . . . ?
C12_2 C11_2 C19_2 C18_2 -1.6(4) . . . . ?
C12_2 C13_2 C14_2 C15_2 178.0(3) . . . . ?
C12_2 C13_2 C14_2 C18_2 -0.6(4) . . . . ?
C13_2 C14_2 C15_2 C16_2 -179.0(3) . . . . ?
C13_2 C14_2 C18_2 N3_2 178.3(3) . . . . ?
C13_2 C14_2 C18_2 C19_2 -1.0(4) . . . . ?
C14_2 C15_2 C16_2 C17_2 0.8(5) . . . . ?
C14_2 C18_2 C19_2 N2_2 -178.3(2) . . . . ?
C14_2 C18_2 C19_2 C11_2 2.1(4) . . . . ?
C15_2 C14_2 C18_2 N3_2 -0.4(4) . . . . ?
C15_2 C14_2 C18_2 C19_2 -179.7(3) . . . . ?
C15_2 C16_2 C17_2 N3_2 -0.8(5) . . . . ?
C17_2 N3_2 C18_2 C14_2 0.5(4) . . . . ?
C17_2 N3_2 C18_2 C19_2 179.9(3) . . . . ?
C18_2 N3_2 C17_2 C16_2 0.1(4) . . . . ?
C18_2 C14_2 C15_2 C16_2 -0.3(4) . . . . ?
C19_2 N2_2 C8_2 C9_2 1.5(4) . . . . ?
C19_2 C11_2 C12_2 C13_2 0.0(4) . . . . ?
C20_2 N4_2 C31_2 C23_2 -1.9(4) . . . . ?
C20_2 N4_2 C31_2 C30_2 177.5(3) . . . . ?
C20_2 C21_2 C22_2 C23_2 -1.1(5) . . . . ?
C21_2 C22_2 C23_2 C24_2 -178.6(3) . . . . ?
C21_2 C22_2 C23_2 C31_2 0.5(5) . . . . ?
C22_2 C23_2 C24_2 C25_2 176.5(3) . . . . ?
C22_2 C23_2 C31_2 N4_2 1.1(4) . . . . ?
C22_2 C23_2 C31_2 C30_2 -178.3(3) . . . . ?
C23_2 C24_2 C25_2 C26_2 1.6(5) . . . . ?
C24_2 C23_2 C31_2 N4_2 -179.8(3) . . . . ?
C24_2 C23_2 C31_2 C30_2 0.8(4) . . . . ?
C24_2 C25_2 C26_2 C27_2 -179.5(3) . . . . ?
C24_2 C25_2 C26_2 C30_2 1.0(4) . . . . ?
C25_2 C26_2 C27_2 C28_2 -177.1(3) . . . . ?
C25_2 C26_2 C30_2 N5_2 177.0(3) . . . . ?
C25_2 C26_2 C30_2 C31_2 -2.7(4) . . . . ?
C26_2 C27_2 C28_2 C29_2 0.1(4) . . . . ?
C26_2 C30_2 C31_2 N4_2 -177.7(3) . . . . ?
C26_2 C30_2 C31_2 C23_2 1.8(4) . . . . ?
C27_2 C26_2 C30_2 N5_2 -2.5(4) . . . . ?
C27_2 C26_2 C30_2 C31_2 177.8(3) . . . . ?
C27_2 C28_2 C29_2 N5_2 -2.8(5) . . . . ?
C29_2 N5_2 C30_2 C26_2 0.0(4) . . . . ?
C29_2 N5_2 C30_2 C31_2 179.7(2) . . . . ?
C30_2 N5_2 C29_2 C28_2 2.7(4) . . . . ?
C30_2 C26_2 C27_2 C28_2 2.4(4) . . . . ?
C31_2 N4_2 C20_2 C21_2 1.2(4) . . . . ?
C31_2 C23_2 C24_2 C25_2 -2.5(5) . . . . ?
C32_2 N6_2 C43_2 C35_2 -0.3(4) . . . . ?
C32_2 N6_2 C43_2 C42_2 179.7(2) . . . . ?
C32_2 C33_2 C34_2 C35_2 0.0(5) . . . . ?
C33_2 C34_2 C35_2 C36_2 -179.3(3) . . . . ?
C33_2 C34_2 C35_2 C43_2 0.7(4) . . . . ?
C34_2 C35_2 C36_2 C37_2 -179.5(3) . . . . ?
C34_2 C35_2 C43_2 N6_2 -0.6(4) . . . . ?
C34_2 C35_2 C43_2 C42_2 179.5(3) . . . . ?
C35_2 C36_2 C37_2 C38_2 -0.2(5) . . . . ?
C36_2 C35_2 C43_2 N6_2 179.4(3) . . . . ?
C36_2 C35_2 C43_2 C42_2 -0.5(4) . . . . ?
C36_2 C37_2 C38_2 C39_2 179.1(3) . . . . ?
C36_2 C37_2 C38_2 C42_2 -0.3(5) . . . . ?
C37_2 C38_2 C39_2 C40_2 179.8(3) . . . . ?
C37_2 C38_2 C42_2 N7_2 -179.8(3) . . . . ?
C37_2 C38_2 C42_2 C43_2 0.4(4) . . . . ?
C38_2 C39_2 C40_2 C41_2 0.3(5) . . . . ?
C38_2 C42_2 C43_2 N6_2 -179.9(2) . . . . ?
C38_2 C42_2 C43_2 C35_2 0.0(4) . . . . ?
C39_2 C38_2 C42_2 N7_2 0.7(4) . . . . ?
C39_2 C38_2 C42_2 C43_2 -179.1(3) . . . . ?
C39_2 C40_2 C41_2 N7_2 0.3(5) . . . . ?
C41_2 N7_2 C42_2 C38_2 -0.1(4) . . . . ?
C41_2 N7_2 C42_2 C43_2 179.7(2) . . . . ?
C42_2 N7_2 C41_2 C40_2 -0.4(4) . . . . ?
C42_2 C38_2 C39_2 C40_2 -0.8(4) . . . . ?
C43_2 N6_2 C32_2 C33_2 1.0(4) . . . . ?
C43_2 C35_2 C36_2 C37_2 0.6(5) . . . . ?
O46_3 S45_3 N44_3 S52_3 -158.8(2) . . . . ?
O46_3 S45_3 C48_3 F49_3 -49.0(3) . . . . ?
O46_3 S45_3 C48_3 F50_3 71.4(3) . . . . ?
O46_3 S45_3 C48_3 F51_3 -169.9(3) . . . . ?
O47_3 S45_3 N44_3 S52_3 -21.1(3) . . . . ?
O47_3 S45_3 C48_3 F49_3 -173.1(3) . . . . ?
O47_3 S45_3 C48_3 F50_3 -52.7(3) . . . . ?
O47_3 S45_3 C48_3 F51_3 66.0(3) . . . . ?
O53_3 S52_3 N44_3 S45_3 -139.4(2) . . . . ?
O53_3 S52_3 C55_3 F56_3 -174.4(2) . . . . ?
O53_3 S52_3 C55_3 F57_3 -54.2(3) . . . . ?
O53_3 S52_3 C55_3 F58_3 66.3(3) . . . . ?
O54_3 S52_3 N44_3 S45_3 -1.5(3) . . . . ?
O54_3 S52_3 C55_3 F56_3 60.9(3) . . . . ?
O54_3 S52_3 C55_3 F57_3 -179.0(3) . . . . ?
O54_3 S52_3 C55_3 F58_3 -58.4(3) . . . . ?
N44_3 S45_3 C48_3 F49_3 65.8(3) . . . . ?
N44_3 S45_3 C48_3 F50_3 -173.8(3) . . . . ?
N44_3 S45_3 C48_3 F51_3 -55.1(3) . . . . ?
N44_3 S52_3 C55_3 F56_3 -61.8(3) . . . . ?
N44_3 S52_3 C55_3 F57_3 58.4(3) . . . . ?
N44_3 S52_3 C55_3 F58_3 179.0(2) . . . . ?
C48_3 S45_3 N44_3 S52_3 90.0(2) . . . . ?
C55_3 S52_3 N44_3 S45_3 111.5(2) . . . . ?
O46_4 S45_4 N44_4 S52_4 22.5(3) . . . . ?
O46_4 S45_4 C48_4 F49_4 -55.8(3) . . . . ?
O46_4 S45_4 C48_4 F50_4 64.4(2) . . . . ?
O46_4 S45_4 C48_4 F51_4 -176.3(2) . . . . ?
O47_4 S45_4 N44_4 S52_4 158.1(2) . . . . ?
O47_4 S45_4 C48_4 F49_4 179.9(2) . . . . ?
O47_4 S45_4 C48_4 F50_4 -59.9(3) . . . . ?
O47_4 S45_4 C48_4 F51_4 59.4(3) . . . . ?
O53_4 S52_4 N44_4 S45_4 20.9(3) . . . . ?
O53_4 S52_4 C55_4 F56_4 64.8(4) . . . . ?
O53_4 S52_4 C55_4 F57_4 -55.0(3) . . . . ?
O53_4 S52_4 C55_4 F58_4 -172.4(3) . . . . ?
O54_4 S52_4 N44_4 S45_4 -117.8(2) . . . . ?
O54_4 S52_4 C55_4 F56_4 -171.4(4) . . . . ?
O54_4 S52_4 C55_4 F57_4 68.7(3) . . . . ?
O54_4 S52_4 C55_4 F58_4 -48.7(3) . . . . ?
N44_4 S45_4 C48_4 F49_4 66.0(3) . . . . ?
N44_4 S45_4 C48_4 F50_4 -173.9(2) . . . . ?
N44_4 S45_4 C48_4 F51_4 -54.5(2) . . . . ?
N44_4 S52_4 C55_4 F56_4 -56.5(4) . . . . ?
N44_4 S52_4 C55_4 F57_4 -176.4(3) . . . . ?
N44_4 S52_4 C55_4 F58_4 66.2(3) . . . . ?
C48_4 S45_4 N44_4 S52_4 -91.8(2) . . . . ?
C55_4 S52_4 N44_4 S45_4 133.4(2) . . . . ?
O46_5 S45_5 N44_5 S52_5 -32.7(3) . . . . ?
O46_5 S45_5 C48_5 F49_5 -69.1(3) . . . . ?
O46_5 S45_5 C48_5 F50_5 173.4(3) . . . . ?
O46_5 S45_5 C48_5 F51_5 52.5(3) . . . . ?
O47_5 S45_5 N44_5 S52_5 -169.6(3) . . . . ?
O47_5 S45_5 C48_5 F49_5 57.2(3) . . . . ?
O47_5 S45_5 C48_5 F50_5 -60.3(4) . . . . ?
O47_5 S45_5 C48_5 F51_5 178.8(3) . . . . ?
O53_5 S52_5 N44_5 S45_5 -10.3(3) . . . . ?
O53_5 S52_5 C55_5 F56_5 -58.5(3) . . . . ?
O53_5 S52_5 C55_5 F57_5 -179.2(2) . . . . ?
O53_5 S52_5 C55_5 F58_5 62.0(3) . . . . ?
O54_5 S52_5 N44_5 S45_5 129.7(2) . . . . ?
O54_5 S52_5 C55_5 F56_5 176.9(3) . . . . ?
O54_5 S52_5 C55_5 F57_5 56.2(3) . . . . ?
O54_5 S52_5 C55_5 F58_5 -62.5(3) . . . . ?
N44_5 S45_5 C48_5 F49_5 169.6(3) . . . . ?
N44_5 S45_5 C48_5 F50_5 52.0(4) . . . . ?
N44_5 S45_5 C48_5 F51_5 -68.9(3) . . . . ?
N44_5 S52_5 C55_5 F56_5 63.7(3) . . . . ?
N44_5 S52_5 C55_5 F57_5 -57.0(3) . . . . ?
N44_5 S52_5 C55_5 F58_5 -175.8(3) . . . . ?
C48_5 S45_5 N44_5 S52_5 81.5(3) . . . . ?
C55_5 S52_5 N44_5 S45_5 -124.2(3) . . . . ?
O46_6 S45_6 N44_6 S52_6 -149.0(3) . . . . ?
O46_6 S45_6 C48_6 F49_6 -54.2(4) . . . . ?
O46_6 S45_6 C48_6 F50_6 64.3(5) . . . . ?
O46_6 S45_6 C48_6 F51_6 -173.7(4) . . . . ?
O47_6 S45_6 N44_6 S52_6 -7.4(4) . . . . ?
O47_6 S45_6 C48_6 F49_6 -177.8(4) . . . . ?
O47_6 S45_6 C48_6 F50_6 -59.3(5) . . . . ?
O47_6 S45_6 C48_6 F51_6 62.7(4) . . . . ?
O53_6 S52_6 N44_6 S45_6 30.9(3) . . . . ?
O53_6 S52_6 C55_6 F56_6 60.0(3) . . . . ?
O53_6 S52_6 C55_6 F57_6 -179.4(3) . . . . ?
O53_6 S52_6 C55_6 F58_6 -59.7(4) . . . . ?
O54_6 S52_6 N44_6 S45_6 -108.7(3) . . . . ?
O54_6 S52_6 C55_6 F56_6 -175.8(3) . . . . ?
O54_6 S52_6 C55_6 F57_6 -55.2(3) . . . . ?
O54_6 S52_6 C55_6 F58_6 64.6(4) . . . . ?
N44_6 S45_6 C48_6 F49_6 60.2(4) . . . . ?
N44_6 S45_6 C48_6 F50_6 178.6(4) . . . . ?
N44_6 S45_6 C48_6 F51_6 -59.4(4) . . . . ?
N44_6 S52_6 C55_6 F56_6 -60.7(3) . . . . ?
N44_6 S52_6 C55_6 F57_6 59.9(3) . . . . ?
N44_6 S52_6 C55_6 F58_6 179.7(3) . . . . ?
C48_6 S45_6 N44_6 S52_6 103.1(3) . . . . ?
C55_6 S52_6 N44_6 S45_6 142.7(3) . . . . ?
C59_7 C60_7 C61_7 C62_7 177.9(3) . . . . ?
C59_7 C60_7 C65_7 C64_7 -177.6(4) . . . . ?
C60_7 C61_7 C62_7 C63_7 0.7(5) . . . . ?
C61_7 C60_7 C65_7 C64_7 1.4(5) . . . . ?
C61_7 C62_7 C63_7 C64_7 -0.5(5) . . . . ?
C62_7 C63_7 C64_7 C65_7 0.8(5) . . . . ?
C63_7 C64_7 C65_7 C60_7 -1.3(6) . . . . ?
C65_7 C60_7 C61_7 C62_7 -1.1(5) . . . . ?
C59_8 C60_8 C61_8 C65_8 176.0(5) . . . 3_566 ?
C59_8 C60_8 C65_8 C61_8 -175.7(6) . . . 3_566 ?
C61_8 C60_8 C65_8 C61_8 0.9(8) . . . 3_566 ?
C65_8 C60_8 C61_8 C65_8 -0.9(8) . . . 3_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
