# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1989902'
loop_
_audit_author_name
_audit_author_address
'Charalampos Moiras'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2020-10-13 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H30 Co2 N10 O4, 2(C HCl3) [+ solvent]'
_chemical_formula_sum            'C52 H32 Cl6 Co2 N10 O4'
_chemical_formula_weight         1191.43

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           172
_space_group_name_H-M_alt        'P 64'
_space_group_name_Hall           'P 64'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z'
'y, -x+y, z+1/3'
'x-y, x, z+2/3'

_cell_length_a                   18.412(3)
_cell_length_b                   18.412(3)
_cell_length_c                   13.362(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3922.8(18)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3180
_cell_measurement_theta_min      2.210
_cell_measurement_theta_max      18.679

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             1806
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.997
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6402
_exptl_absorpt_correction_T_max  0.7376
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II Quazar CCD'
_diffrn_measurement_method       'ω & φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33616
_diffrn_reflns_av_unetI/netI     0.1471
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.989
_diffrn_reflns_theta_max         26.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             5245
_reflns_number_gt                3181
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.970

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1130 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5245
_refine_ls_number_parameters     334
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_restrained_S_all      0.804
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4823(4) 0.2653(4) 0.4625(5) 0.0263(17) Uani 1 1 d . . . . .
H1 H 0.484642 0.259372 0.532824 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5053(4) 0.2192(4) 0.3997(5) 0.0268(17) Uani 1 1 d . . . . .
H2 H 0.522804 0.182782 0.426988 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5020(4) 0.2274(4) 0.2991(5) 0.0274(17) Uani 1 1 d . . . . .
H3 H 0.517691 0.196585 0.255902 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4760(4) 0.2801(4) 0.2583(5) 0.0234(16) Uani 1 1 d . . . . .
C5 C 0.4537(4) 0.3249(4) 0.3259(4) 0.0179(15) Uani 1 1 d . . . . .
C6 C 0.4288(4) 0.3826(4) 0.2924(5) 0.0227(17) Uani 1 1 d . . . . .
C7 C 0.4268(4) 0.3936(5) 0.1904(5) 0.0321(19) Uani 1 1 d . . . . .
H7 H 0.411711 0.432485 0.165180 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4473(5) 0.3472(5) 0.1236(5) 0.036(2) Uani 1 1 d . . . . .
H6 H 0.444671 0.355038 0.053651 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4704(4) 0.2923(5) 0.1552(5) 0.0327(19) Uani 1 1 d . . . . .
H5 H 0.482951 0.261667 0.107809 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3717(4) 0.4668(4) 0.3500(5) 0.0231(15) Uani 1 1 d . . . . .
C11 C 0.3627(4) 0.5084(4) 0.4421(4) 0.0213(16) Uani 1 1 d . . . . .
C12 C 0.2963(4) 0.5256(4) 0.4469(5) 0.0318(18) Uani 1 1 d . . . . .
H11 H 0.260623 0.515282 0.390916 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2841(4) 0.5573(4) 0.5339(5) 0.0352(19) Uani 1 1 d . . . . .
H12 H 0.239669 0.569320 0.539337 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3382(4) 0.5720(4) 0.6148(5) 0.0268(16) Uani 1 1 d . . . . .
H13 H 0.330765 0.593378 0.676264 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4017(4) 0.5548(4) 0.6037(4) 0.0165(15) Uani 1 1 d . . . . .
C16 C 0.4636(4) 0.5766(4) 0.6885(5) 0.0221(16) Uani 1 1 d . . . . .
C17 C 0.3893(4) 0.3707(4) 0.7187(4) 0.0192(16) Uani 1 1 d . . . . .
C18 C 0.3901(4) 0.3686(4) 0.8247(5) 0.0296(18) Uani 1 1 d . . . . .
H17 H 0.441390 0.386494 0.859284 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3147(5) 0.3398(5) 0.8789(5) 0.039(2) Uani 1 1 d . . . . .
H18 H 0.316340 0.341071 0.950016 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2413(4) 0.3109(5) 0.8324(6) 0.0372(19) Uani 1 1 d . . . . .
H19 H 0.191360 0.289884 0.870790 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2365(4) 0.3111(4) 0.7253(5) 0.0275(18) Uani 1 1 d . . . . .
C22 C 0.3118(4) 0.3401(4) 0.6706(5) 0.0212(15) Uani 1 1 d . . . . .
C23 C 0.1613(5) 0.2823(4) 0.6726(6) 0.0392(19) Uani 1 1 d . . . . .
H22 H 0.109676 0.261719 0.707380 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1632(4) 0.2841(5) 0.5696(6) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.113225 0.266050 0.532163 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2401(4) 0.3132(4) 0.5213(5) 0.0302(18) Uani 1 1 d . . . . .
H24 H 0.240440 0.312025 0.450228 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2046(5) 0.2825(5) 0.2158(5) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.257707 0.337946 0.216359 0.044 Uiso 1 1 calc R U . . .
N1 N 0.4151(3) 0.5231(3) 0.5200(4) 0.0186(12) Uani 1 1 d . . . . .
N2 N 0.4107(3) 0.4232(3) 0.3687(3) 0.0172(13) Uani 1 1 d . . . . .
N3 N 0.4576(3) 0.3164(3) 0.4282(4) 0.0190(12) Uani 1 1 d . . . . .
N4 N 0.3121(3) 0.3420(3) 0.5685(4) 0.0216(13) Uani 1 1 d . . . . .
N5 N 0.4581(3) 0.3983(3) 0.6555(4) 0.0182(13) Uani 1 1 d . . . . .
O2 O 0.3413(3) 0.4741(3) 0.2697(3) 0.0337(12) Uani 1 1 d . . . . .
O3 O 0.4387(3) 0.5733(3) 0.7758(3) 0.0269(12) Uani 1 1 d . . . . .
Co1 Co 0.43414(5) 0.40213(6) 0.50921(6) 0.0206(2) Uani 1 1 d . . . . .
Cl1 Cl 0.12937(14) 0.29253(15) 0.28547(16) 0.0589(7) Uani 1 1 d . . . . .
Cl2 Cl 0.22520(16) 0.20938(16) 0.27123(18) 0.0697(7) Uani 1 1 d . . . . .
Cl3 Cl 0.17320(17) 0.25700(17) 0.09325(16) 0.0800(9) 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
C1 N3 1.315(7) . ?
C1 C2 1.401(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.356(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(9) . ?
C3 H3 0.9500 . ?
C4 C9 1.408(9) . ?
C4 C5 1.416(8) . ?
C5 N3 1.383(7) . ?
C5 C6 1.423(8) . ?
C6 C7 1.382(9) . ?
C6 N2 1.400(8) . ?
C7 C8 1.411(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.347(9) . ?
C8 H6 0.9500 . ?
C9 H5 0.9500 . ?
C10 O2 1.248(7) . ?
C10 N2 1.340(7) . ?
C10 C11 1.502(8) . ?
C11 N1 1.351(7) . ?
C11 C12 1.409(9) . ?
C12 C13 1.369(8) . ?
C12 H11 0.9500 . ?
C13 C14 1.403(9) . ?
C13 H12 0.9500 . ?
C14 C15 1.362(8) . ?
C14 H13 0.9500 . ?
C15 N1 1.341(7) . ?
C15 C16 1.512(8) . ?
C16 O3 1.244(7) . ?
C16 N5 1.350(7) 4_665 ?
C17 N5 1.390(8) . ?
C17 C22 1.401(8) . ?
C17 C18 1.417(8) . ?
C18 C19 1.414(9) . ?
C18 H17 0.9500 . ?
C19 C20 1.333(9) . ?
C19 H18 0.9500 . ?
C20 C21 1.434(9) . ?
C20 H19 0.9500 . ?
C21 C23 1.400(10) . ?
C21 C22 1.415(9) . ?
C22 N4 1.364(8) . ?
C23 C24 1.376(9) . ?
C23 H22 0.9500 . ?
C24 C25 1.396(9) . ?
C24 H23 0.9500 . ?
C25 N4 1.318(7) . ?
C25 H24 0.9500 . ?
C26 Cl3 1.722(7) . ?
C26 Cl2 1.735(7) . ?
C26 Cl1 1.754(7) . ?
C26 H25 1.0000 . ?
N1 Co1 2.408(5) 4_665 ?
N1 Co1 2.426(5) . ?
N2 Co1 2.007(5) . ?
N3 Co1 2.128(5) . ?
N4 Co1 2.101(5) . ?
N5 Co1 2.012(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
N3 C1 C2 122.9(6) . . ?
N3 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 121.1(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C9 125.0(6) . . ?
C3 C4 C5 117.3(6) . . ?
C9 C4 C5 117.7(6) . . ?
N3 C5 C4 121.2(6) . . ?
N3 C5 C6 116.7(5) . . ?
C4 C5 C6 122.1(6) . . ?
C7 C6 N2 127.5(6) . . ?
C7 C6 C5 117.5(6) . . ?
N2 C6 C5 115.0(5) . . ?
C6 C7 C8 120.1(7) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 122.4(7) . . ?
C9 C8 H6 118.8 . . ?
C7 C8 H6 118.8 . . ?
C8 C9 C4 120.2(6) . . ?
C8 C9 H5 119.9 . . ?
C4 C9 H5 119.9 . . ?
O2 C10 N2 128.9(6) . . ?
O2 C10 C11 118.7(6) . . ?
N2 C10 C11 112.4(6) . . ?
N1 C11 C12 122.2(6) . . ?
N1 C11 C10 118.9(6) . . ?
C12 C11 C10 118.8(6) . . ?
C13 C12 C11 118.7(6) . . ?
C13 C12 H11 120.6 . . ?
C11 C12 H11 120.6 . . ?
C12 C13 C14 118.9(6) . . ?
C12 C13 H12 120.5 . . ?
C14 C13 H12 120.5 . . ?
C15 C14 C13 118.8(6) . . ?
C15 C14 H13 120.6 . . ?
C13 C14 H13 120.6 . . ?
N1 C15 C14 124.0(6) . . ?
N1 C15 C16 117.5(5) . . ?
C14 C15 C16 118.5(6) . . ?
O3 C16 N5 128.9(6) . 4_665 ?
O3 C16 C15 118.7(6) . . ?
N5 C16 C15 112.4(6) 4_665 . ?
N5 C17 C22 115.3(5) . . ?
N5 C17 C18 126.7(6) . . ?
C22 C17 C18 118.0(6) . . ?
C19 C18 C17 120.1(7) . . ?
C19 C18 H17 120.0 . . ?
C17 C18 H17 120.0 . . ?
C20 C19 C18 121.3(7) . . ?
C20 C19 H18 119.3 . . ?
C18 C19 H18 119.3 . . ?
C19 C20 C21 121.1(7) . . ?
C19 C20 H19 119.5 . . ?
C21 C20 H19 119.5 . . ?
C23 C21 C22 118.7(6) . . ?
C23 C21 C20 123.5(7) . . ?
C22 C21 C20 117.8(7) . . ?
N4 C22 C17 117.2(6) . . ?
N4 C22 C21 121.1(6) . . ?
C17 C22 C21 121.6(6) . . ?
C24 C23 C21 119.0(7) . . ?
C24 C23 H22 120.5 . . ?
C21 C23 H22 120.5 . . ?
C23 C24 C25 118.7(7) . . ?
C23 C24 H23 120.6 . . ?
C25 C24 H23 120.6 . . ?
N4 C25 C24 123.8(7) . . ?
N4 C25 H24 118.1 . . ?
C24 C25 H24 118.1 . . ?
Cl3 C26 Cl2 111.6(4) . . ?
Cl3 C26 Cl1 110.9(4) . . ?
Cl2 C26 Cl1 110.2(4) . . ?
Cl3 C26 H25 108.0 . . ?
Cl2 C26 H25 108.0 . . ?
Cl1 C26 H25 108.0 . . ?
C15 N1 C11 117.4(5) . . ?
C15 N1 Co1 102.2(4) . 4_665 ?
C11 N1 Co1 124.9(4) . 4_665 ?
C15 N1 Co1 126.3(4) . . ?
C11 N1 Co1 100.8(4) . . ?
Co1 N1 Co1 82.35(15) 4_665 . ?
C10 N2 C6 121.8(5) . . ?
C10 N2 Co1 121.4(4) . . ?
C6 N2 Co1 116.5(4) . . ?
C1 N3 C5 118.8(6) . . ?
C1 N3 Co1 128.7(4) . . ?
C5 N3 Co1 112.2(4) . . ?
C25 N4 C22 118.5(6) . . ?
C25 N4 Co1 128.9(5) . . ?
C22 N4 Co1 112.4(4) . . ?
C16 N5 C17 123.3(6) 4_665 . ?
C16 N5 Co1 121.4(4) 4_665 . ?
C17 N5 Co1 115.3(4) . . ?
N2 Co1 N5 170.8(2) . . ?
N2 Co1 N4 100.2(2) . . ?
N5 Co1 N4 79.1(2) . . ?
N2 Co1 N3 79.1(2) . . ?
N5 Co1 N3 109.78(19) . . ?
N4 Co1 N3 111.18(19) . . ?
N2 Co1 N1 104.09(19) . 4_665 ?
N5 Co1 N1 75.63(19) . 4_665 ?
N4 Co1 N1 154.40(19) . 4_665 ?
N3 Co1 N1 81.42(17) . 4_665 ?
N2 Co1 N1 74.57(19) . . ?
N5 Co1 N1 96.29(19) . . ?
N4 Co1 N1 81.61(18) . . ?
N3 Co1 N1 152.50(18) . . ?
N1 Co1 N1 97.24(15) 4_665 . ?

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1989904'
loop_
_audit_author_name
_audit_author_address
'Charalampos Moiras'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_Compound_2          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio
RESPONSE: The alert is associate with weak difraction data
;
# Added during the CSD deposition process: Friday 23 October 2020 12:58 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H46 Co2 N10 O4'
_chemical_formula_sum            'C58 H46 Co2 N10 O4'
_chemical_formula_weight         1064.91

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   21.807(7)
_cell_length_b                   12.592(4)
_cell_length_c                   18.006(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.952(4)
_cell_angle_gamma                90
_cell_volume                     4798(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6144
_cell_measurement_theta_min      2.297
_cell_measurement_theta_max      24.104

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.754
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39496
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         26.619
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9970
_reflns_number_gt                7083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+8.6002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9970
_refine_ls_number_parameters     689
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.82713(15) 0.3470(3) 0.3468(2) 0.0209(7) Uani 1 1 d . . . . .
C2 C 0.83518(17) 0.2394(3) 0.3359(2) 0.0302(9) Uani 1 1 d . . . . .
H2 H 0.838760 0.214067 0.287441 0.036 Uiso 1 1 calc R U . . .
C3 C 0.83808(19) 0.1674(3) 0.3970(3) 0.0383(10) Uani 1 1 d . . . . .
H3 H 0.842783 0.093816 0.388209 0.046 Uiso 1 1 calc R U . . .
C4 C 0.83436(19) 0.1997(3) 0.4680(3) 0.0366(10) Uani 1 1 d . . . . .
H4 H 0.837936 0.149324 0.508073 0.044 Uiso 1 1 calc R U . . .
C5 C 0.82525(16) 0.3076(3) 0.4818(2) 0.0278(8) Uani 1 1 d . . . . .
C6 C 0.82103(15) 0.3812(3) 0.4206(2) 0.0223(8) Uani 1 1 d . . . . .
C7 C 0.81802(17) 0.3482(3) 0.5527(2) 0.0329(9) Uani 1 1 d . . . . .
H7 H 0.821441 0.301982 0.595163 0.039 Uiso 1 1 calc R U . . .
C8 C 0.80626(19) 0.4529(3) 0.5598(2) 0.0338(9) Uani 1 1 d . . . . .
H8 H 0.801212 0.480644 0.607075 0.041 Uiso 1 1 calc R U . . .
C9 C 0.80172(17) 0.5189(3) 0.4970(2) 0.0281(8) Uani 1 1 d . . . . .
H9 H 0.791969 0.591638 0.502244 0.034 Uiso 1 1 calc R U . . .
C10 C 0.83715(15) 0.4152(3) 0.2255(2) 0.0205(7) Uani 1 1 d . . . . .
C11 C 0.83302(15) 0.5176(3) 0.18022(19) 0.0200(7) Uani 1 1 d . . . . .
C12 C 0.87803(16) 0.5383(3) 0.1387(2) 0.0235(8) Uani 1 1 d . . . . .
H12 H 0.907081 0.484230 0.133400 0.028 Uiso 1 1 calc R U . . .
C13 C 0.88097(17) 0.6369(3) 0.1049(2) 0.0259(8) Uani 1 1 d . . . . .
C14 C 0.93118(17) 0.6616(3) 0.0610(2) 0.0297(9) Uani 1 1 d . . . . .
C15 C 0.9967(2) 0.6459(5) 0.1146(3) 0.0570(14) Uani 1 1 d . . . . .
H15A H 1.029147 0.657492 0.086108 0.085 Uiso 1 1 calc R U . . .
H15B H 1.000198 0.573336 0.134909 0.085 Uiso 1 1 calc R U . . .
H15C H 1.002576 0.696654 0.156923 0.085 Uiso 1 1 calc R U . . .
C16 C 0.9227(2) 0.5837(4) -0.0055(3) 0.0492(12) Uani 1 1 d . . . . .
H16A H 0.879574 0.589324 -0.037477 0.074 Uiso 1 1 calc R U . . .
H16B H 0.930139 0.511236 0.014504 0.074 Uiso 1 1 calc R U . . .
H16C H 0.952932 0.600508 -0.036148 0.074 Uiso 1 1 calc R U . . .
C17 C 0.9271(2) 0.7737(4) 0.0305(3) 0.0468(12) Uani 1 1 d . . . . .
H17A H 0.886670 0.783592 -0.006885 0.070 Uiso 1 1 calc R U . . .
H17B H 0.961852 0.786286 0.005727 0.070 Uiso 1 1 calc R U . . .
H17C H 0.930211 0.823891 0.072807 0.070 Uiso 1 1 calc R U . . .
C18 C 0.83489(17) 0.7097(3) 0.1125(2) 0.0263(8) Uani 1 1 d . . . . .
H18 H 0.835095 0.778953 0.091668 0.032 Uiso 1 1 calc R U . . .
C19 C 0.78876(16) 0.6825(3) 0.1500(2) 0.0233(8) Uani 1 1 d . . . . .
C20 C 0.73583(17) 0.7602(3) 0.1502(2) 0.0275(8) Uani 1 1 d . . . . .
C21 C 0.63201(17) 0.7695(3) 0.1744(2) 0.0277(8) Uani 1 1 d . . . . .
C22 C 0.62553(19) 0.8776(3) 0.1795(2) 0.0355(10) Uani 1 1 d . . . . .
H22 H 0.660634 0.922708 0.180426 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5670(2) 0.9219(3) 0.1834(3) 0.0419(11) Uani 1 1 d . . . . .
H23 H 0.563671 0.996639 0.188414 0.050 Uiso 1 1 calc R U . . .
C24 C 0.51529(19) 0.8604(3) 0.1800(2) 0.0366(10) Uani 1 1 d . . . . .
H24 H 0.476234 0.892772 0.181408 0.044 Uiso 1 1 calc R U . . .
C25 C 0.51887(18) 0.7497(3) 0.1746(2) 0.0307(9) Uani 1 1 d . . . . .
C26 C 0.57882(16) 0.7043(3) 0.1749(2) 0.0241(8) Uani 1 1 d . . . . .
C27 C 0.46804(18) 0.6801(3) 0.1688(2) 0.0372(10) Uani 1 1 d . . . . .
H27 H 0.427071 0.707423 0.166821 0.045 Uiso 1 1 calc R U . . .
C28 C 0.47676(18) 0.5755(3) 0.1661(3) 0.0390(10) Uani 1 1 d . . . . .
H28 H 0.441841 0.528528 0.160541 0.047 Uiso 1 1 calc R U . . .
C29 C 0.53808(18) 0.5345(3) 0.1714(2) 0.0345(9) Uani 1 1 d . . . . .
H29 H 0.544054 0.459738 0.172600 0.041 Uiso 1 1 calc R U . . .
C30 C 0.95368(17) 0.5589(3) 0.3590(2) 0.0333(9) Uani 1 1 d . . . . .
H30 H 0.949551 0.487107 0.373341 0.040 Uiso 1 1 calc R U . . .
C31 C 1.01361(18) 0.5953(4) 0.3537(2) 0.0377(10) Uani 1 1 d . . . . .
H31 H 1.049594 0.550421 0.367150 0.045 Uiso 1 1 calc R U . . .
C32 C 1.01881(18) 0.6967(4) 0.3286(2) 0.0394(10) Uani 1 1 d . . . . .
H32 H 1.058376 0.721771 0.322386 0.047 Uiso 1 1 calc R U . . .
C33 C 0.96565(17) 0.7642(3) 0.3119(2) 0.0316(9) Uani 1 1 d . . . . .
C34 C 0.90819(16) 0.7231(3) 0.3239(2) 0.0234(8) Uani 1 1 d . . . . .
C35 C 0.9658(2) 0.8692(3) 0.2839(2) 0.0402(11) Uani 1 1 d . . . . .
H35 H 1.002949 0.898078 0.273250 0.048 Uiso 1 1 calc R U . . .
C36 C 0.9114(2) 0.9291(3) 0.2723(2) 0.0401(10) Uani 1 1 d . . . . .
H36 H 0.911590 0.998919 0.252381 0.048 Uiso 1 1 calc R U . . .
C37 C 0.85648(19) 0.8912(3) 0.2886(2) 0.0319(9) Uani 1 1 d . . . . .
H37 H 0.820634 0.936315 0.281872 0.038 Uiso 1 1 calc R U . . .
C38 C 0.85321(16) 0.7888(3) 0.3146(2) 0.0238(8) Uani 1 1 d . . . . .
C39 C 0.75124(17) 0.7904(3) 0.3435(2) 0.0270(8) Uani 1 1 d . . . . .
C40 C 0.70065(16) 0.7155(3) 0.3560(2) 0.0243(8) Uani 1 1 d . . . . .
C41 C 0.65227(17) 0.7531(3) 0.3868(2) 0.0304(9) Uani 1 1 d . . . . .
H41 H 0.649627 0.826758 0.396968 0.037 Uiso 1 1 calc R U . . .
C42 C 0.60735(17) 0.6829(3) 0.4030(2) 0.0298(9) Uani 1 1 d . . . . .
C43 C 0.55136(19) 0.7212(4) 0.4343(2) 0.0383(10) Uani 1 1 d . . . . .
C44 C 0.5309(2) 0.6359(4) 0.4830(3) 0.0528(13) Uani 1 1 d . . . . .
H44A H 0.515759 0.573624 0.451171 0.079 Uiso 1 1 calc R U . . .
H44B H 0.496872 0.663412 0.504511 0.079 Uiso 1 1 calc R U . . .
H44C H 0.566921 0.615548 0.524622 0.079 Uiso 1 1 calc R U . . .
C45 C 0.4956(2) 0.7426(4) 0.3632(3) 0.0485(12) Uani 1 1 d . . . . .
H45A H 0.485766 0.677387 0.333020 0.073 Uiso 1 1 calc R U . . .
H45B H 0.507832 0.798428 0.331610 0.073 Uiso 1 1 calc R U . . .
H45C H 0.458348 0.765567 0.380314 0.073 Uiso 1 1 calc R U . . .
C46 C 0.5669(2) 0.8230(4) 0.4796(2) 0.0430(11) Uani 1 1 d . . . . .
H46A H 0.530944 0.843550 0.500323 0.064 Uiso 1 1 calc R U . . .
H46B H 0.575562 0.879423 0.446122 0.064 Uiso 1 1 calc R U . . .
H46C H 0.604179 0.811898 0.521843 0.064 Uiso 1 1 calc R U . . .
C47 C 0.61493(17) 0.5760(3) 0.3863(2) 0.0318(9) Uani 1 1 d . . . . .
H47 H 0.587593 0.524009 0.399023 0.038 Uiso 1 1 calc R U . . .
C48 C 0.66219(17) 0.5456(3) 0.3512(2) 0.0258(8) Uani 1 1 d . . . . .
C49 C 0.66365(15) 0.4332(3) 0.3237(2) 0.0267(8) Uani 1 1 d . . . . .
C50 C 0.68068(19) 0.3301(3) 0.2236(3) 0.0206(9) Uani 0.8 1 d . . P A 1
C51 C 0.6850(2) 0.2298(3) 0.2550(3) 0.0279(11) Uani 0.8 1 d . . P A 1
H51 H 0.687483 0.222373 0.308144 0.033 Uiso 0.8 1 calc R U P A 1
C52 C 0.6857(2) 0.1385(4) 0.2108(4) 0.0421(14) Uani 0.8 1 d . . P A 1
H52 H 0.689517 0.070657 0.234651 0.051 Uiso 0.8 1 calc R U P A 1
C53 C 0.6809(3) 0.1458(4) 0.1323(4) 0.0469(19) Uani 0.8 1 d . . P A 1
H53 H 0.679235 0.083110 0.102465 0.056 Uiso 0.8 1 calc R U P A 1
C54 C 0.6784(2) 0.2452(4) 0.0977(3) 0.0361(13) Uani 0.8 1 d . . P A 1
C55 C 0.6790(2) 0.3376(4) 0.1435(3) 0.0215(10) Uani 0.8 1 d . . P A 1
C56 C 0.6754(3) 0.2610(5) 0.0198(3) 0.0472(16) Uani 0.8 1 d . . P A 1
H56 H 0.671357 0.201225 -0.013287 0.057 Uiso 0.8 1 calc R U P A 1
C57 C 0.6780(3) 0.3601(7) -0.0095(3) 0.0495(17) Uani 0.8 1 d . . P A 1
H57 H 0.678335 0.370012 -0.061743 0.059 Uiso 0.8 1 calc R U P A 1
C58 C 0.6803(2) 0.4474(5) 0.0400(3) 0.0402(13) Uani 0.8 1 d . . P A 1
H58 H 0.682271 0.516856 0.020081 0.048 Uiso 0.8 1 calc R U P A 1
C56B C 0.6831(7) 0.3201(10) -0.0137(6) 0.052(11) Uiso 0.2 1 d G . P B 2
H56B H 0.680434 0.268039 -0.052540 0.062 Uiso 0.2 1 calc R U P B 2
C57B C 0.6915(7) 0.4264(11) -0.0298(6) 0.046(6) Uiso 0.2 1 d G . P B 2
H57B H 0.694553 0.446917 -0.079489 0.056 Uiso 0.2 1 calc R U P B 2
C58B C 0.6953(6) 0.5027(9) 0.0270(7) 0.034(5) Uiso 0.2 1 d G . P B 2
H58B H 0.701043 0.575272 0.016073 0.041 Uiso 0.2 1 calc R U P B 2
N10B N 0.6908(5) 0.4726(7) 0.0998(6) 0.023(5) Uiso 0.2 1 d G . P B 2
C55B C 0.6824(4) 0.3664(7) 0.1158(5) 0.022(5) Uiso 0.2 1 d G . P B 2
C54B C 0.6785(5) 0.2901(7) 0.0590(6) 0.040(6) Uiso 0.2 1 d G . P B 2
C53B C 0.6702(7) 0.1839(7) 0.0750(8) 0.062(8) Uiso 0.2 1 d G . P B 2
H53B H 0.667517 0.131772 0.036240 0.074 Uiso 0.2 1 calc R U P B 2
C52B C 0.6656(7) 0.1539(8) 0.1478(9) 0.035(8) Uiso 0.2 1 d G . P B 2
H52B H 0.659889 0.081246 0.158751 0.042 Uiso 0.2 1 calc R U P B 2
C51B C 0.6695(6) 0.2301(10) 0.2046(7) 0.044(6) Uiso 0.2 1 d G . P B 2
H51B H 0.666379 0.209597 0.254315 0.053 Uiso 0.2 1 calc R U P B 2
C50B C 0.6779(5) 0.3364(9) 0.1886(6) 0.010(4) Uiso 0.2 1 d G . P B 2
Co1 Co 0.80565(2) 0.57620(4) 0.33053(3) 0.02156(13) Uani 1 1 d . . . . .
Co2 Co 0.68557(2) 0.55886(4) 0.19350(3) 0.02388(13) Uani 1 1 d . . . . .
N1 N 0.70520(13) 0.6136(2) 0.33602(17) 0.0218(6) Uani 1 1 d . . . . .
N2 N 0.80117(13) 0.7372(2) 0.33075(17) 0.0228(6) Uani 1 1 d . . . . .
N3 N 0.90308(13) 0.6201(2) 0.34503(17) 0.0237(7) Uani 1 1 d . . . . .
N4 N 0.81016(13) 0.4866(2) 0.43002(17) 0.0220(6) Uani 1 1 d . . . . .
N5 N 0.82234(12) 0.4289(2) 0.29297(16) 0.0188(6) Uani 1 1 d . . . . .
N6 N 0.78790(13) 0.5888(2) 0.18553(16) 0.0210(6) Uani 1 1 d . . . . .
N7 N 0.68680(13) 0.7135(2) 0.17040(17) 0.0238(7) Uani 1 1 d . . . . .
N8 N 0.58757(14) 0.5975(2) 0.17474(17) 0.0257(7) Uani 1 1 d . . . . .
N9 N 0.67941(13) 0.4273(2) 0.25614(19) 0.0258(7) Uani 1 1 d . . . A 1
N10 N 0.67979(18) 0.4371(4) 0.1126(2) 0.0243(9) Uani 0.8 1 d . . P A 1
O1 O 0.74311(14) 0.8874(2) 0.34754(19) 0.0443(8) Uani 1 1 d . . . . .
O2 O 0.64732(13) 0.3611(2) 0.36240(18) 0.0405(7) Uani 1 1 d . . . . .
O3 O 0.85609(12) 0.33454(19) 0.19855(15) 0.0310(6) Uani 1 1 d . . . . .
O4 O 0.74095(13) 0.8526(2) 0.13009(18) 0.0389(7) 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
C1 C2 1.386(5) . ?
C1 N5 1.403(4) . ?
C1 C6 1.432(5) . ?
C2 C3 1.416(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(5) . ?
C4 H4 0.9500 . ?
C5 C7 1.419(6) . ?
C5 C6 1.425(5) . ?
C6 N4 1.365(4) . ?
C7 C8 1.355(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 N4 1.327(4) . ?
C9 H9 0.9500 . ?
C10 O3 1.239(4) . ?
C10 N5 1.342(4) . ?
C10 C11 1.516(5) . ?
C11 N6 1.351(4) . ?
C11 C12 1.394(5) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C18 1.391(5) . ?
C13 C14 1.529(5) . ?
C14 C17 1.509(6) . ?
C14 C16 1.523(6) . ?
C14 C15 1.531(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 N6 1.344(4) . ?
C19 C20 1.513(5) . ?
C20 O4 1.232(4) . ?
C20 N7 1.345(5) . ?
C21 C22 1.374(5) . ?
C21 N7 1.404(4) . ?
C21 C26 1.423(5) . ?
C22 C23 1.410(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.357(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(5) . ?
C24 H24 0.9500 . ?
C25 C27 1.397(6) . ?
C25 C26 1.426(5) . ?
C26 N8 1.359(5) . ?
C27 C28 1.334(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.415(5) . ?
C28 H28 0.9500 . ?
C29 N8 1.329(5) . ?
C29 H29 0.9500 . ?
C30 N3 1.320(5) . ?
C30 C31 1.410(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.368(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.410(6) . ?
C32 H32 0.9500 . ?
C33 C35 1.414(6) . ?
C33 C34 1.420(5) . ?
C34 N3 1.363(5) . ?
C34 C38 1.433(5) . ?
C35 C36 1.378(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(5) . ?
C37 H37 0.9500 . ?
C38 N2 1.398(4) . ?
C39 O1 1.239(4) . ?
C39 N2 1.345(5) . ?
C39 C40 1.509(5) . ?
C40 N1 1.342(4) . ?
C40 C41 1.389(5) . ?
C41 C42 1.401(5) . ?
C41 H41 0.9500 . ?
C42 C47 1.398(6) . ?
C42 C43 1.540(5) . ?
C43 C46 1.513(6) . ?
C43 C44 1.520(6) . ?
C43 C45 1.562(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.387(5) . ?
C47 H47 0.9500 . ?
C48 N1 1.346(4) . ?
C48 C49 1.501(5) . ?
C49 O2 1.247(4) . ?
C49 N9 1.344(5) . ?
C50 N9 1.360(5) . ?
C50 C51 1.378(6) . ?
C50 C55 1.436(7) . ?
C51 C52 1.400(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.396(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(8) . ?
C53 H53 0.9500 . ?
C54 C56 1.403(8) . ?
C54 C55 1.425(6) . ?
C55 N10 1.373(6) . ?
C56 C57 1.361(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.409(9) . ?
C57 H57 0.9500 . ?
C58 N10 1.316(6) . ?
C58 H58 0.9500 . ?
C56B C57B 1.3900 . ?
C56B C54B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B N10B 1.3900 . ?
C58B H58B 0.9500 . ?
N10B C55B 1.3900 . ?
N10B Co2 2.033(10) . ?
C55B C54B 1.3900 . ?
C55B C50B 1.3900 . ?
C54B C53B 1.3900 . ?
C53B C52B 1.3900 . ?
C53B H53B 0.9500 . ?
C52B C51B 1.3900 . ?
C52B H52B 0.9500 . ?
C51B C50B 1.3900 . ?
C51B H51B 0.9500 . ?
Co1 N2 2.029(3) . ?
Co1 N5 2.036(3) . ?
Co1 N4 2.099(3) . ?
Co1 N3 2.150(3) . ?
Co1 N1 2.266(3) . ?
Co2 N7 1.993(3) . ?
Co2 N9 2.026(3) . ?
Co2 N10 2.098(4) . ?
Co2 N8 2.138(3) . ?
Co2 N6 2.302(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
C2 C1 N5 127.7(3) . . ?
C2 C1 C6 118.0(3) . . ?
N5 C1 C6 114.3(3) . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C7 124.0(4) . . ?
C4 C5 C6 118.6(4) . . ?
C7 C5 C6 117.4(3) . . ?
N4 C6 C5 121.1(3) . . ?
N4 C6 C1 117.7(3) . . ?
C5 C6 C1 121.2(3) . . ?
C8 C7 C5 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C5 C7 H7 120.0 . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N4 C9 C8 124.0(4) . . ?
N4 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
O3 C10 N5 129.5(3) . . ?
O3 C10 C11 118.0(3) . . ?
N5 C10 C11 112.4(3) . . ?
N6 C11 C12 122.2(3) . . ?
N6 C11 C10 118.4(3) . . ?
C12 C11 C10 119.2(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C18 C13 C12 115.8(3) . . ?
C18 C13 C14 122.8(3) . . ?
C12 C13 C14 121.4(3) . . ?
C17 C14 C16 109.3(3) . . ?
C17 C14 C13 113.1(3) . . ?
C16 C14 C13 108.0(3) . . ?
C17 C14 C15 108.3(4) . . ?
C16 C14 C15 109.2(4) . . ?
C13 C14 C15 108.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
N6 C19 C18 123.0(3) . . ?
N6 C19 C20 117.9(3) . . ?
C18 C19 C20 119.1(3) . . ?
O4 C20 N7 128.8(3) . . ?
O4 C20 C19 119.1(3) . . ?
N7 C20 C19 112.0(3) . . ?
C22 C21 N7 127.1(4) . . ?
C22 C21 C26 118.3(3) . . ?
N7 C21 C26 114.6(3) . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C27 C25 C24 125.0(4) . . ?
C27 C25 C26 117.3(4) . . ?
C24 C25 C26 117.7(4) . . ?
N8 C26 C21 117.1(3) . . ?
N8 C26 C25 121.8(3) . . ?
C21 C26 C25 121.1(3) . . ?
C28 C27 C25 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C25 C27 H27 119.8 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
N8 C29 C28 122.0(4) . . ?
N8 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
N3 C30 C31 122.9(4) . . ?
N3 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C32 C31 C30 118.6(4) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C35 124.6(4) . . ?
C32 C33 C34 117.3(4) . . ?
C35 C33 C34 118.2(4) . . ?
N3 C34 C33 121.6(3) . . ?
N3 C34 C38 117.3(3) . . ?
C33 C34 C38 121.0(3) . . ?
C36 C35 C33 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C33 C35 H35 120.3 . . ?
C35 C36 C37 122.4(4) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 N2 128.0(3) . . ?
C37 C38 C34 118.0(3) . . ?
N2 C38 C34 113.9(3) . . ?
O1 C39 N2 129.4(3) . . ?
O1 C39 C40 119.2(3) . . ?
N2 C39 C40 111.4(3) . . ?
N1 C40 C41 123.0(3) . . ?
N1 C40 C39 117.0(3) . . ?
C41 C40 C39 120.0(3) . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C47 C42 C41 115.9(3) . . ?
C47 C42 C43 121.7(3) . . ?
C41 C42 C43 122.3(4) . . ?
C46 C43 C44 110.3(4) . . ?
C46 C43 C42 111.6(3) . . ?
C44 C43 C42 111.0(4) . . ?
C46 C43 C45 108.9(4) . . ?
C44 C43 C45 108.4(4) . . ?
C42 C43 C45 106.4(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C42 120.3(3) . . ?
C48 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
N1 C48 C47 123.2(3) . . ?
N1 C48 C49 117.5(3) . . ?
C47 C48 C49 119.2(3) . . ?
O2 C49 N9 129.4(4) . . ?
O2 C49 C48 118.0(4) . . ?
N9 C49 C48 112.4(3) . . ?
N9 C50 C51 130.9(5) . . ?
N9 C50 C55 112.1(4) . . ?
C51 C50 C55 117.0(4) . . ?
C50 C51 C52 121.9(5) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 119.8(5) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C56 124.2(5) . . ?
C53 C54 C55 118.7(5) . . ?
C56 C54 C55 117.1(5) . . ?
N10 C55 C54 120.6(5) . . ?
N10 C55 C50 117.8(4) . . ?
C54 C55 C50 121.5(5) . . ?
C57 C56 C54 121.4(5) . . ?
C57 C56 H56 119.3 . . ?
C54 C56 H56 119.3 . . ?
C56 C57 C58 117.9(5) . . ?
C56 C57 H57 121.0 . . ?
C58 C57 H57 121.0 . . ?
N10 C58 C57 123.0(6) . . ?
N10 C58 H58 118.5 . . ?
C57 C58 H58 118.5 . . ?
C57B C56B C54B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C54B C56B H56B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
N10B C58B C57B 120.0 . . ?
N10B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B N10B C55B 120.0 . . ?
C58B N10B Co2 131.9(4) . . ?
C55B N10B Co2 107.8(4) . . ?
C54B C55B N10B 120.0 . . ?
C54B C55B C50B 120.0 . . ?
N10B C55B C50B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B C56B 120.0 . . ?
C53B C54B C56B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C52B C51B C50B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C51B C50B C55B 120.0 . . ?
N2 Co1 N5 157.32(12) . . ?
N2 Co1 N4 121.85(12) . . ?
N5 Co1 N4 79.54(11) . . ?
N2 Co1 N3 77.83(11) . . ?
N5 Co1 N3 91.38(11) . . ?
N4 Co1 N3 101.14(11) . . ?
N2 Co1 N1 75.22(11) . . ?
N5 Co1 N1 117.11(11) . . ?
N4 Co1 N1 85.49(11) . . ?
N3 Co1 N1 151.50(11) . . ?
N7 Co2 N9 157.05(13) . . ?
N7 Co2 N10B 110.0(3) . . ?
N7 Co2 N10 124.81(16) . . ?
N9 Co2 N10 77.78(16) . . ?
N7 Co2 N8 78.93(11) . . ?
N9 Co2 N8 94.35(11) . . ?
N10B Co2 N8 104.1(3) . . ?
N10 Co2 N8 99.57(13) . . ?
N7 Co2 N6 76.40(11) . . ?
N9 Co2 N6 111.35(11) . . ?
N10B Co2 N6 77.7(3) . . ?
N10 Co2 N6 88.46(13) . . ?
N8 Co2 N6 154.20(11) . . ?
C40 N1 C48 117.0(3) . . ?
C40 N1 Co1 110.2(2) . . ?
C48 N1 Co1 127.2(2) . . ?
C39 N2 C38 122.4(3) . . ?
C39 N2 Co1 122.7(2) . . ?
C38 N2 Co1 115.0(2) . . ?
C30 N3 C34 119.2(3) . . ?
C30 N3 Co1 129.0(3) . . ?
C34 N3 Co1 110.8(2) . . ?
C9 N4 C6 118.5(3) . . ?
C9 N4 Co1 128.5(3) . . ?
C6 N4 Co1 113.0(2) . . ?
C10 N5 C1 122.5(3) . . ?
C10 N5 Co1 121.3(2) . . ?
C1 N5 Co1 115.4(2) . . ?
C19 N6 C11 117.1(3) . . ?
C19 N6 Co2 107.4(2) . . ?
C11 N6 Co2 129.0(2) . . ?
C20 N7 C21 122.4(3) . . ?
C20 N7 Co2 122.3(2) . . ?
C21 N7 Co2 115.2(2) . . ?
C29 N8 C26 118.5(3) . . ?
C29 N8 Co2 129.9(3) . . ?
C26 N8 Co2 111.1(2) . . ?
C49 N9 C50 118.4(3) . . ?
C49 N9 Co2 121.6(2) . . ?
C50 N9 Co2 119.0(3) . . ?
C58 N10 C55 119.8(5) . . ?
C58 N10 Co2 127.2(4) . . ?
C55 N10 Co2 112.9(3) . . ?

_refine_diff_density_max         0.641
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1989903'
loop_
_audit_author_name
_audit_author_address
'Charalampos Moiras'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Compound_3          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note
RESPONSE: The alert relates to the poor quality of the single crystal. 
;
_vrf_PLAT934_Compound_3          
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          4 Check
RESPONSE: The alert relates to the poor quality of the single crystal. 
;
# Added during the CSD deposition process: Thursday 24 September 2020 10:38 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H36 Cl6 Co2 F6 N10 O4 Sb'
_chemical_formula_sum            'C53 H36 Cl6 Co2 F6 N10 O4 Sb'
_chemical_formula_weight         1443.23

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.5650(5)
_cell_length_b                   13.4841(5)
_cell_length_c                   27.7621(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.074(3)
_cell_angle_gamma                90
_cell_volume                     5311.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10149
_cell_measurement_theta_min      3.5900
_cell_measurement_theta_max      28.9000

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             2868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            26691
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.245
_diffrn_reflns_theta_max         29.175
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12486
_reflns_number_gt                10491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+6.1404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12486
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Sb2 Sb 0.81292(2) 0.57926(2) 0.87801(2) 0.02059(6) Uani 1 1 d . . . . .
Co2 Co 0.74423(2) 0.40937(3) 0.67266(2) 0.01191(8) Uani 1 1 d . . . . .
Co1 Co 0.67342(3) 0.27017(3) 0.54146(2) 0.01440(8) Uani 1 1 d . . . . .
Cl5 Cl 0.89146(6) 0.77978(5) 0.54776(3) 0.02964(17) Uani 1 1 d . . . . .
Cl6 Cl 0.83117(6) 0.97518(6) 0.57124(3) 0.03195(18) Uani 1 1 d . . . . .
Cl1 Cl 0.56631(6) 0.12562(6) 0.88219(3) 0.03435(19) Uani 1 1 d . . . . .
Cl2 Cl 0.63615(7) 0.30341(6) 0.84285(3) 0.0380(2) Uani 1 1 d . . . . .
Cl3 Cl 0.66033(10) 0.93546(7) 0.80239(5) 0.0609(3) Uani 1 1 d . . . . .
Cl4 Cl 0.85349(9) 0.89932(8) 0.79565(5) 0.0621(3) Uani 1 1 d . . . . .
F1 F 0.77340(14) 0.50750(14) 0.92762(7) 0.0337(4) Uani 1 1 d . . . . .
O31 O 0.59676(14) 0.56264(14) 0.55064(7) 0.0200(4) Uani 1 1 d . . . . .
O2 O 0.88725(14) 0.59236(14) 0.60601(7) 0.0192(4) Uani 1 1 d . . . . .
O76 O 0.80549(14) 0.10536(14) 0.66355(7) 0.0192(4) Uani 1 1 d . . . . .
O1 O 0.61204(14) 0.18571(14) 0.72151(7) 0.0196(4) Uani 1 1 d . . . . .
F4 F 0.69228(14) 0.63204(17) 0.85623(8) 0.0443(5) Uani 1 1 d . . . . .
F3 F 0.85539(17) 0.65212(16) 0.83053(8) 0.0457(5) Uani 1 1 d . . . . .
F6 F 0.83943(17) 0.68676(15) 0.92126(8) 0.0472(6) Uani 1 1 d . . . . .
F5 F 0.78405(17) 0.47353(16) 0.83454(8) 0.0487(6) Uani 1 1 d . . . . .
N6 N 0.82414(15) 0.34797(16) 0.63182(8) 0.0127(4) Uani 1 1 d . . . . .
N7 N 0.77063(15) 0.52648(15) 0.64092(8) 0.0125(4) Uani 1 1 d . . . . .
N8 N 0.67520(16) 0.49863(17) 0.70644(8) 0.0154(5) Uani 1 1 d . . . . .
N2 N 0.67327(16) 0.41656(16) 0.53781(8) 0.0142(4) Uani 1 1 d . . . . .
N1 N 0.61987(15) 0.37098(16) 0.63192(8) 0.0130(4) Uani 1 1 d . . . . .
N5 N 0.69745(16) 0.17573(16) 0.59728(8) 0.0148(4) Uani 1 1 d . . . . .
N3 N 0.75552(16) 0.28201(17) 0.49252(8) 0.0174(5) Uani 1 1 d . . . . .
N9 N 0.72677(15) 0.29397(16) 0.70768(8) 0.0142(4) Uani 1 1 d . . . . .
N4 N 0.55261(16) 0.19475(16) 0.52067(8) 0.0155(5) Uani 1 1 d . . . . .
N10 N 0.85606(16) 0.42511(16) 0.72539(8) 0.0148(5) Uani 1 1 d . . . . .
F7 F 0.93364(15) 0.53077(18) 0.90225(9) 0.0543(6) Uani 1 1 d . . . . .
C52 C 0.68127(19) 0.5955(2) 0.69177(9) 0.0158(5) Uani 1 1 d . . . . .
C82 C 0.87266(18) 0.41837(19) 0.61339(10) 0.0150(5) Uani 1 1 d . . . . .
C50 C 0.56912(19) 0.41249(19) 0.59028(9) 0.0140(5) Uani 1 1 d . . . . .
C78 C 0.84486(19) 0.25208(19) 0.62490(10) 0.0153(5) Uani 1 1 d . . . . .
C33 C 0.80310(19) 0.2678(2) 0.74564(10) 0.0156(5) Uani 1 1 d . . . . .
C75 C 0.77894(19) 0.1694(2) 0.63235(10) 0.0164(5) Uani 1 1 d . . . . .
C20 C 0.77160(19) 0.3793(2) 0.48252(10) 0.0158(5) Uani 1 1 d . . . . .
C62 C 0.84493(18) 0.52317(19) 0.61920(9) 0.0144(5) Uani 1 1 d . . . . .
C30 C 0.61693(19) 0.4748(2) 0.55777(9) 0.0150(5) Uani 1 1 d . . . . .
C21 C 0.72782(18) 0.45326(19) 0.50617(9) 0.0141(5) Uani 1 1 d . . . . .
C60 C 0.62512(19) 0.4779(2) 0.73884(10) 0.0191(6) Uani 1 1 d . . . . .
H60 H 0.6229 0.4127 0.7494 0.023 Uiso 1 1 calc R U . . .
C65 C 0.62325(19) 0.10872(19) 0.59524(10) 0.0147(5) Uani 1 1 d . . . . .
C53 C 0.73552(19) 0.6136(2) 0.65673(9) 0.0156(5) Uani 1 1 d . . . . .
C43 C 0.64056(19) 0.2527(2) 0.69866(9) 0.0149(5) Uani 1 1 d . . . . .
C46 C 0.57876(18) 0.30156(19) 0.65512(9) 0.0140(5) Uani 1 1 d . . . . .
C34 C 0.8180(2) 0.1807(2) 0.77188(10) 0.0188(6) Uani 1 1 d . . . . .
H34 H 0.7728 0.1307 0.7662 0.023 Uiso 1 1 calc R U . . .
C40 C 0.9158(2) 0.5001(2) 0.73519(10) 0.0179(6) Uani 1 1 d . . . . .
H40 H 0.9033 0.5572 0.7160 0.021 Uiso 1 1 calc R U . . .
C69 C 0.46277(19) 0.0652(2) 0.54916(10) 0.0168(5) Uani 1 1 d . . . . .
C32 C 0.87271(18) 0.3419(2) 0.75471(9) 0.0143(5) Uani 1 1 d . . . . .
C81 C 0.9425(2) 0.3968(2) 0.58921(11) 0.0203(6) Uani 1 1 d . . . . .
H81 H 0.9714 0.4471 0.5752 0.024 Uiso 1 1 calc R U . . .
C22 C 0.74601(19) 0.5514(2) 0.49756(10) 0.0182(6) Uani 1 1 d . . . . .
H22 H 0.7210 0.6013 0.5138 0.022 Uiso 1 1 calc R U . . .
C66 C 0.6156(2) 0.0369(2) 0.62950(10) 0.0181(6) Uani 1 1 d . . . . .
H66 H 0.6653 0.0265 0.6567 0.022 Uiso 1 1 calc R U . . .
C35 C 0.9028(2) 0.1683(2) 0.80755(10) 0.0219(6) Uani 1 1 d . . . . .
H35 H 0.9140 0.1082 0.8243 0.026 Uiso 1 1 calc R U . . .
C68 C 0.4587(2) -0.0081(2) 0.58488(11) 0.0200(6) Uani 1 1 d . . . . .
H68 H 0.4051 -0.0473 0.5818 0.024 Uiso 1 1 calc R U . . .
C57 C 0.6367(2) 0.6731(2) 0.71133(10) 0.0201(6) Uani 1 1 d . . . . .
C64 C 0.54538(19) 0.12199(19) 0.55417(10) 0.0146(5) Uani 1 1 d . . . . .
C67 C 0.5330(2) -0.0210(2) 0.62362(11) 0.0204(6) Uani 1 1 d . . . . .
H67 H 0.5295 -0.0694 0.6470 0.024 Uiso 1 1 calc R U . . .
C47 C 0.48560(19) 0.2738(2) 0.63840(10) 0.0173(5) Uani 1 1 d . . . . .
H47 H 0.4595 0.2242 0.6544 0.021 Uiso 1 1 calc R U . . .
C23 C 0.8025(2) 0.5761(2) 0.46418(11) 0.0230(6) Uani 1 1 d . . . . .
H23 H 0.8123 0.6426 0.4580 0.028 Uiso 1 1 calc R U . . .
C72 C 0.4800(2) 0.2118(2) 0.48314(10) 0.0204(6) Uani 1 1 d . . . . .
H72 H 0.4853 0.2614 0.4607 0.024 Uiso 1 1 calc R U . . .
C39 C 0.9976(2) 0.4971(2) 0.77341(10) 0.0218(6) Uani 1 1 d . . . . .
H39 H 1.0375 0.5517 0.7797 0.026 Uiso 1 1 calc R U . . .
C49 C 0.47383(19) 0.3907(2) 0.57317(10) 0.0183(6) Uani 1 1 d . . . . .
H49 H 0.4387 0.4232 0.5455 0.022 Uiso 1 1 calc R U . . .
C79 C 0.9200(2) 0.2267(2) 0.60436(11) 0.0224(6) Uani 1 1 d . . . . .
H79 H 0.9372 0.1605 0.6030 0.027 Uiso 1 1 calc R U . . .
C59 C 0.5747(2) 0.5510(2) 0.75818(11) 0.0243(6) Uani 1 1 d . . . . .
H59 H 0.5374 0.5336 0.7800 0.029 Uiso 1 1 calc R U . . .
C28 C 0.7946(2) 0.2108(2) 0.47123(11) 0.0243(6) Uani 1 1 d . . . . .
H28 H 0.7822 0.1452 0.4778 0.029 Uiso 1 1 calc R U . . .
C70 C 0.3880(2) 0.0856(2) 0.50858(11) 0.0220(6) Uani 1 1 d . . . . .
H70 H 0.3325 0.0492 0.5040 0.026 Uiso 1 1 calc R U . . .
C48 C 0.4319(2) 0.3211(2) 0.59732(10) 0.0192(6) Uani 1 1 d . . . . .
H48 H 0.3683 0.3060 0.5862 0.023 Uiso 1 1 calc R U . . .
C37 C 0.9558(2) 0.3319(2) 0.79247(10) 0.0189(6) Uani 1 1 d . . . . .
C54 C 0.7479(2) 0.7094(2) 0.64263(11) 0.0199(6) Uani 1 1 d . . . . .
H54 H 0.7839 0.7226 0.6196 0.024 Uiso 1 1 calc R U . . .
C56 C 0.6510(2) 0.7706(2) 0.69626(11) 0.0259(7) Uani 1 1 d . . . . .
H56 H 0.6230 0.8236 0.7089 0.031 Uiso 1 1 calc R U . . .
C58 C 0.5809(2) 0.6473(2) 0.74480(10) 0.0240(6) Uani 1 1 d . . . . .
H58 H 0.5483 0.6962 0.7577 0.029 Uiso 1 1 calc R U . . .
C80 C 0.9691(2) 0.2992(2) 0.58603(12) 0.0255(7) Uani 1 1 d . . . . .
H80 H 1.0191 0.2828 0.5718 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8300(2) 0.4041(2) 0.45018(10) 0.0211(6) Uani 1 1 d . . . . .
C55 C 0.7055(2) 0.7876(2) 0.66332(11) 0.0255(7) Uani 1 1 d . . . . .
H55 H 0.7150 0.8525 0.6542 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8427(2) 0.5058(2) 0.44086(11) 0.0250(7) Uani 1 1 d . . . . .
H24 H 0.8788 0.5244 0.4187 0.030 Uiso 1 1 calc R U . . .
C38 C 1.0178(2) 0.4130(2) 0.80113(11) 0.0234(6) Uani 1 1 d . . . . .
H38 H 1.0727 0.4094 0.8258 0.028 Uiso 1 1 calc R U . . .
C36 C 0.9691(2) 0.2409(2) 0.81842(10) 0.0230(6) Uani 1 1 d . . . . .
H36 H 1.0234 0.2306 0.8430 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8536(2) 0.2304(2) 0.43933(12) 0.0297(7) Uani 1 1 d . . . . .
H27 H 0.8799 0.1786 0.4249 0.036 Uiso 1 1 calc R U . . .
C26 C 0.8724(2) 0.3260(2) 0.42960(11) 0.0276(7) Uani 1 1 d . . . . .
H26 H 0.9135 0.3399 0.4092 0.033 Uiso 1 1 calc R U . . .
C71 C 0.3965(2) 0.1586(2) 0.47601(11) 0.0241(6) Uani 1 1 d . . . . .
H71 H 0.3469 0.1727 0.4493 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8945(3) 0.9075(2) 0.53504(12) 0.0299(7) Uani 1 1 d . . . . .
H11A H 0.8672 0.9191 0.5003 0.036 Uiso 1 1 calc R U . . .
H11B H 0.9594 0.9301 0.5421 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6352(2) 0.1731(2) 0.84263(11) 0.0253(6) Uani 1 1 d . . . . .
H14A H 0.6992 0.1487 0.8532 0.030 Uiso 1 1 calc R U . . .
H14B H 0.6100 0.1496 0.8092 0.030 Uiso 1 1 calc R U . . .
C17 C 0.7568(3) 0.8538(3) 0.81636(14) 0.0449(10) Uani 1 1 d . . . . .
H17A H 0.7748 0.8438 0.8519 0.054 Uiso 1 1 calc R U . . .
H17B H 0.7383 0.7900 0.8010 0.054 Uiso 1 1 calc R U . . .


_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
Sb2 F5 1.854(2) . ?
Sb2 F7 1.854(2) . ?
Sb2 F3 1.8585(19) . ?
Sb2 F4 1.8652(19) . ?
Sb2 F6 1.866(2) . ?
Sb2 F1 1.8770(18) . ?
Co2 N9 1.882(2) . ?
Co2 N7 1.890(2) . ?
Co2 N10 1.940(2) . ?
Co2 N8 1.941(2) . ?
Co2 N1 1.975(2) . ?
Co2 N6 1.980(2) . ?
Co1 N5 1.975(2) . ?
Co1 N2 1.976(2) . ?
Co1 N4 2.001(2) . ?
Co1 N3 2.009(2) . ?
Cl5 C11 1.760(3) . ?
Cl6 C11 1.764(3) . ?
Cl1 C14 1.766(3) . ?
Cl2 C14 1.758(3) . ?
Cl3 C17 1.758(4) . ?
Cl4 C17 1.749(4) . ?
O31 C30 1.226(3) . ?
O2 C62 1.219(3) . ?
O76 C75 1.223(3) . ?
O1 C43 1.229(3) . ?
N6 C82 1.351(3) . ?
N6 C78 1.351(3) . ?
N7 C62 1.353(3) . ?
N7 C53 1.392(3) . ?
N8 C60 1.310(4) . ?
N8 C52 1.378(3) . ?
N2 C30 1.342(3) . ?
N2 C21 1.401(3) . ?
N1 C50 1.345(3) . ?
N1 C46 1.351(3) . ?
N5 C75 1.357(3) . ?
N5 C65 1.400(3) . ?
N3 C28 1.322(4) . ?
N3 C20 1.371(3) . ?
N9 C43 1.344(3) . ?
N9 C33 1.393(3) . ?
N4 C72 1.326(3) . ?
N4 C64 1.372(3) . ?
N10 C40 1.322(4) . ?
N10 C32 1.375(3) . ?
C52 C57 1.403(4) . ?
C52 C53 1.407(4) . ?
C82 C81 1.370(4) . ?
C82 C62 1.488(4) . ?
C50 C49 1.393(4) . ?
C50 C30 1.513(4) . ?
C78 C79 1.387(4) . ?
C78 C75 1.515(4) . ?
C33 C34 1.373(4) . ?
C33 C32 1.405(4) . ?
C20 C25 1.410(4) . ?
C20 C21 1.422(4) . ?
C21 C22 1.380(4) . ?
C60 C59 1.406(4) . ?
C60 H60 0.9300 . ?
C65 C66 1.379(4) . ?
C65 C64 1.426(4) . ?
C53 C54 1.373(4) . ?
C43 C46 1.488(4) . ?
C46 C47 1.383(4) . ?
C34 C35 1.408(4) . ?
C34 H34 0.9300 . ?
C40 C39 1.405(4) . ?
C40 H40 0.9300 . ?
C69 C70 1.406(4) . ?
C69 C64 1.406(4) . ?
C69 C68 1.411(4) . ?
C32 C37 1.417(4) . ?
C81 C80 1.381(4) . ?
C81 H81 0.9300 . ?
C22 C23 1.411(4) . ?
C22 H22 0.9300 . ?
C66 C67 1.413(4) . ?
C66 H66 0.9300 . ?
C35 C36 1.360(4) . ?
C35 H35 0.9300 . ?
C68 C67 1.353(4) . ?
C68 H68 0.9300 . ?
C57 C56 1.410(4) . ?
C57 C58 1.410(4) . ?
C67 H67 0.9300 . ?
C47 C48 1.384(4) . ?
C47 H47 0.9300 . ?
C23 C24 1.354(4) . ?
C23 H23 0.9300 . ?
C72 C71 1.387(4) . ?
C72 H72 0.9300 . ?
C39 C38 1.365(4) . ?
C39 H39 0.9300 . ?
C49 C48 1.375(4) . ?
C49 H49 0.9300 . ?
C79 C80 1.374(4) . ?
C79 H79 0.9300 . ?
C59 C58 1.360(4) . ?
C59 H59 0.9300 . ?
C28 C27 1.392(4) . ?
C28 H28 0.9300 . ?
C70 C71 1.361(4) . ?
C70 H70 0.9300 . ?
C48 H48 0.9300 . ?
C37 C38 1.403(4) . ?
C37 C36 1.414(4) . ?
C54 C55 1.408(4) . ?
C54 H54 0.9300 . ?
C56 C55 1.359(5) . ?
C56 H56 0.9300 . ?
C58 H58 0.9300 . ?
C80 H80 0.9300 . ?
C25 C26 1.406(4) . ?
C25 C24 1.415(4) . ?
C55 H55 0.9300 . ?
C24 H24 0.9300 . ?
C38 H38 0.9300 . ?
C36 H36 0.9300 . ?
C27 C26 1.357(5) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C71 H71 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?

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
F5 Sb2 F7 91.25(11) . . ?
F5 Sb2 F3 90.44(10) . . ?
F7 Sb2 F3 90.20(11) . . ?
F5 Sb2 F4 91.38(10) . . ?
F7 Sb2 F4 177.27(11) . . ?
F3 Sb2 F4 90.50(10) . . ?
F5 Sb2 F6 178.80(11) . . ?
F7 Sb2 F6 89.95(12) . . ?
F3 Sb2 F6 89.54(10) . . ?
F4 Sb2 F6 87.41(11) . . ?
F5 Sb2 F1 91.10(10) . . ?
F7 Sb2 F1 88.56(10) . . ?
F3 Sb2 F1 178.04(10) . . ?
F4 Sb2 F1 90.68(9) . . ?
F6 Sb2 F1 88.94(9) . . ?
N9 Co2 N7 175.66(9) . . ?
N9 Co2 N10 83.64(9) . . ?
N7 Co2 N10 92.05(9) . . ?
N9 Co2 N8 96.76(10) . . ?
N7 Co2 N8 83.64(9) . . ?
N10 Co2 N8 90.33(9) . . ?
N9 Co2 N1 82.27(9) . . ?
N7 Co2 N1 102.06(9) . . ?
N10 Co2 N1 164.92(9) . . ?
N8 Co2 N1 86.04(9) . . ?
N9 Co2 N6 96.64(9) . . ?
N7 Co2 N6 82.79(9) . . ?
N10 Co2 N6 88.62(9) . . ?
N8 Co2 N6 166.35(9) . . ?
N1 Co2 N6 98.30(9) . . ?
N5 Co1 N2 133.01(9) . . ?
N5 Co1 N4 83.50(9) . . ?
N2 Co1 N4 120.14(9) . . ?
N5 Co1 N3 123.71(9) . . ?
N2 Co1 N3 83.10(9) . . ?
N4 Co1 N3 117.66(9) . . ?
C82 N6 C78 117.8(2) . . ?
C82 N6 Co2 110.39(17) . . ?
C78 N6 Co2 131.33(18) . . ?
C62 N7 C53 123.8(2) . . ?
C62 N7 Co2 116.59(17) . . ?
C53 N7 Co2 115.51(18) . . ?
C60 N8 C52 119.2(2) . . ?
C60 N8 Co2 129.0(2) . . ?
C52 N8 Co2 111.75(18) . . ?
C30 N2 C21 122.6(2) . . ?
C30 N2 Co1 123.81(18) . . ?
C21 N2 Co1 112.99(17) . . ?
C50 N1 C46 118.8(2) . . ?
C50 N1 Co2 129.61(18) . . ?
C46 N1 Co2 110.90(17) . . ?
C75 N5 C65 122.0(2) . . ?
C75 N5 Co1 125.05(18) . . ?
C65 N5 Co1 112.72(17) . . ?
C28 N3 C20 119.6(2) . . ?
C28 N3 Co1 128.8(2) . . ?
C20 N3 Co1 111.58(18) . . ?
C43 N9 C33 126.0(2) . . ?
C43 N9 Co2 118.41(17) . . ?
C33 N9 Co2 114.99(18) . . ?
C72 N4 C64 119.1(2) . . ?
C72 N4 Co1 129.17(19) . . ?
C64 N4 Co1 111.42(17) . . ?
C40 N10 C32 118.9(2) . . ?
C40 N10 Co2 129.83(19) . . ?
C32 N10 Co2 111.28(17) . . ?
N8 C52 C57 121.8(3) . . ?
N8 C52 C53 116.9(2) . . ?
C57 C52 C53 121.3(3) . . ?
N6 C82 C81 123.1(2) . . ?
N6 C82 C62 116.6(2) . . ?
C81 C82 C62 120.3(2) . . ?
N1 C50 C49 121.1(2) . . ?
N1 C50 C30 120.4(2) . . ?
C49 C50 C30 118.1(2) . . ?
N6 C78 C79 121.1(3) . . ?
N6 C78 C75 121.0(2) . . ?
C79 C78 C75 117.3(2) . . ?
C34 C33 N9 128.4(3) . . ?
C34 C33 C32 119.5(2) . . ?
N9 C33 C32 112.0(2) . . ?
O76 C75 N5 129.6(3) . . ?
O76 C75 C78 120.5(2) . . ?
N5 C75 C78 109.5(2) . . ?
N3 C20 C25 120.8(3) . . ?
N3 C20 C21 117.6(2) . . ?
C25 C20 C21 121.7(3) . . ?
O2 C62 N7 128.2(3) . . ?
O2 C62 C82 121.7(2) . . ?
N7 C62 C82 110.1(2) . . ?
O31 C30 N2 130.2(3) . . ?
O31 C30 C50 120.5(2) . . ?
N2 C30 C50 109.2(2) . . ?
C22 C21 N2 127.2(2) . . ?
C22 C21 C20 118.0(2) . . ?
N2 C21 C20 114.7(2) . . ?
N8 C60 C59 122.2(3) . . ?
N8 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C66 C65 N5 127.4(2) . . ?
C66 C65 C64 117.8(2) . . ?
N5 C65 C64 114.7(2) . . ?
C54 C53 N7 128.6(3) . . ?
C54 C53 C52 119.4(3) . . ?
N7 C53 C52 112.1(2) . . ?
O1 C43 N9 128.2(2) . . ?
O1 C43 C46 122.1(2) . . ?
N9 C43 C46 109.6(2) . . ?
N1 C46 C47 122.4(2) . . ?
N1 C46 C43 116.3(2) . . ?
C47 C46 C43 121.3(2) . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
N10 C40 C39 122.7(3) . . ?
N10 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C70 C69 C64 117.6(3) . . ?
C70 C69 C68 123.5(3) . . ?
C64 C69 C68 118.9(2) . . ?
N10 C32 C33 116.8(2) . . ?
N10 C32 C37 121.5(2) . . ?
C33 C32 C37 121.7(2) . . ?
C82 C81 C80 119.0(3) . . ?
C82 C81 H81 120.5 . . ?
C80 C81 H81 120.5 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C65 C66 C67 120.5(3) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C36 C35 C34 122.5(3) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C67 C68 C69 119.7(3) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C52 C57 C56 117.9(3) . . ?
C52 C57 C58 117.3(3) . . ?
C56 C57 C58 124.8(3) . . ?
N4 C64 C69 121.2(2) . . ?
N4 C64 C65 117.5(2) . . ?
C69 C64 C65 121.2(2) . . ?
C68 C67 C66 121.9(3) . . ?
C68 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
C46 C47 C48 118.7(3) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
N4 C72 C71 122.7(3) . . ?
N4 C72 H72 118.6 . . ?
C71 C72 H72 118.6 . . ?
C38 C39 C40 119.2(3) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C48 C49 C50 119.7(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C80 C79 C78 120.1(3) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C58 C59 C60 119.5(3) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
N3 C28 C27 122.5(3) . . ?
N3 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C71 C70 C69 120.2(3) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C49 C48 C47 119.1(3) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C38 C37 C36 125.5(3) . . ?
C38 C37 C32 117.5(3) . . ?
C36 C37 C32 117.1(3) . . ?
C53 C54 C55 119.3(3) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C55 C56 C57 120.3(3) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C59 C58 C57 119.9(3) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C79 C80 C81 118.5(3) . . ?
C79 C80 H80 120.8 . . ?
C81 C80 H80 120.8 . . ?
C26 C25 C20 117.7(3) . . ?
C26 C25 C24 124.3(3) . . ?
C20 C25 C24 118.0(3) . . ?
C56 C55 C54 121.7(3) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C26 C27 C28 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C70 C71 C72 119.2(3) . . ?
C70 C71 H71 120.4 . . ?
C72 C71 H71 120.4 . . ?
Cl5 C11 Cl6 110.61(18) . . ?
Cl5 C11 H11A 109.5 . . ?
Cl6 C11 H11A 109.5 . . ?
Cl5 C11 H11B 109.5 . . ?
Cl6 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
Cl2 C14 Cl1 111.42(17) . . ?
Cl2 C14 H14A 109.3 . . ?
Cl1 C14 H14A 109.3 . . ?
Cl2 C14 H14B 109.3 . . ?
Cl1 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
Cl4 C17 Cl3 111.7(2) . . ?
Cl4 C17 H17A 109.3 . . ?
Cl3 C17 H17A 109.3 . . ?
Cl4 C17 H17B 109.3 . . ?
Cl3 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?

_refine_diff_density_max         0.963
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.090

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1989905'
loop_
_audit_author_name
_audit_author_address
'Charalampos Moiras'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Compound_4          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         56 Note
RESPONSE: This is due to weak diffraction data
;
_vrf_PLAT934_Compound_4          
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         11 Check
RESPONSE: This is due to weak diffraction data
;
_vrf_PLAT420_Compound_4          
;
PROBLEM: D-H Without Acceptor       O70      --H70A     .     Please Check
RESPONSE: This is due to weak diffraction data and introduction of additional constraints
;
# Added during the CSD deposition process: Friday 23 October 2020 01:04 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C127.50 H120 Cl7 Co4 F12 N20 O11 Sb2'
_chemical_formula_weight         3063.80

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7291(3)
_cell_length_b                   17.3069(5)
_cell_length_c                   28.5952(5)
_cell_angle_alpha                94.357(2)
_cell_angle_beta                 98.039(2)
_cell_angle_gamma                115.043(2)
_cell_volume                     6464.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17745
_cell_measurement_theta_min      3.4900
_cell_measurement_theta_max      28.9240

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             3100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.143
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            58326
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.294
_diffrn_reflns_theta_max         29.288
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             29918
_reflns_number_gt                22241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+67.3637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29918
_refine_ls_number_parameters     1606
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.1966
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.07654(3) 0.78608(3) 0.64836(2) 0.02737(12) Uani 1 1 d . . . . .
Sb2 Sb 0.02433(4) 0.83073(4) 0.91082(2) 0.04047(15) Uani 1 1 d . . . . .
Co2 Co 0.90580(6) 0.06913(5) 0.65042(3) 0.01443(16) Uani 1 1 d . . . . .
Co1 Co 0.71392(6) 0.17499(5) 0.62015(3) 0.01654(17) Uani 1 1 d . . . . .
Co2A Co 0.53030(6) 0.29100(5) 0.87820(3) 0.01773(17) Uani 1 1 d . . . . .
Co1A Co 0.81150(6) 0.40737(6) 0.85201(3) 0.01987(18) Uani 1 1 d . . . . .
Cl41 Cl -0.33074(18) 0.57923(15) 0.56708(8) 0.0479(5) Uani 1 1 d . . . . .
Cl40 Cl -0.3085(2) 0.68995(14) 0.65387(8) 0.0520(6) Uani 1 1 d . . . . .
Cl3A Cl 0.3226(2) 0.15945(17) 0.02011(8) 0.0543(6) Uani 1 1 d . . . . .
Cl4A Cl 0.1735(2) 0.17045(19) -0.05340(8) 0.0658(7) Uani 1 1 d . . . . .
Cl60 Cl 0.2956(2) 0.3327(2) 0.62451(12) 0.0754(8) Uani 1 1 d . . . . .
Cl61 Cl 0.4415(3) 0.5069(2) 0.66531(14) 0.0905(11) Uani 1 1 d . . . . .
O4 O 0.7638(3) 0.0400(3) 0.50861(15) 0.0233(10) Uani 1 1 d . . . . .
O2 O 0.8514(3) 0.2044(3) 0.76051(14) 0.0219(9) Uani 1 1 d . . . . .
O2A O 0.5999(3) 0.1971(3) 0.75577(15) 0.0232(10) Uani 1 1 d . . . . .
O4A O 0.7484(4) 0.5132(3) 0.97071(16) 0.0270(10) Uani 1 1 d . . . . .
O3 O 1.1175(3) 0.3051(3) 0.70669(16) 0.0247(10) Uani 1 1 d . . . . .
O1 O 0.6750(3) -0.1536(3) 0.58771(16) 0.0240(10) Uani 1 1 d . . . . .
F3 F 0.1093(4) 0.7990(3) 0.58761(16) 0.0473(12) Uani 1 1 d . . . . .
N2 N 0.6973(4) 0.0824(3) 0.56960(17) 0.0166(10) Uani 1 1 d . . . . .
N1 N 0.9169(4) 0.1628(3) 0.61206(16) 0.0150(10) Uani 1 1 d . . . . .
N10 N 0.9937(4) 0.1636(3) 0.69889(17) 0.0164(10) Uani 1 1 d . . . . .
O3A O 0.4331(4) 0.3288(3) 0.74807(17) 0.0305(11) Uani 1 1 d . . . . .
N7 N 0.8253(4) -0.0274(3) 0.60261(17) 0.0175(10) Uani 1 1 d . . . . .
N6 N 0.7709(4) 0.0422(3) 0.66847(17) 0.0161(10) Uani 1 1 d . . . . .
F4 F 0.1968(4) 0.8825(3) 0.67347(19) 0.0642(18) Uani 1 1 d . . . . .
F12 F 0.0677(4) 0.8350(4) 0.85196(17) 0.0559(14) Uani 1 1 d . . . . .
N2A N 0.7086(4) 0.3352(3) 0.79512(18) 0.0202(11) Uani 1 1 d . . . . .
N8 N 1.0193(4) 0.0638(3) 0.62455(17) 0.0185(10) Uani 1 1 d . . . . .
O1A O 0.6605(4) 0.2599(4) 1.00196(16) 0.0339(12) Uani 1 1 d . . . . .
N9A N 0.5815(4) 0.3114(3) 0.94468(18) 0.0197(11) Uani 1 1 d . . . . .
N5 N 0.8085(4) 0.2249(3) 0.68244(17) 0.0173(10) Uani 1 1 d . . . . .
N10A N 0.4343(4) 0.3321(3) 0.89765(19) 0.0216(11) Uani 1 1 d . . . . .
N3 N 0.5645(4) 0.0999(3) 0.61776(18) 0.0184(10) Uani 1 1 d . . . . .
F5 F 0.0448(4) 0.7749(4) 0.70948(19) 0.0609(16) Uani 1 1 d . . . . .
N1A N 0.6345(4) 0.2478(3) 0.87594(17) 0.0169(10) Uani 1 1 d . . . . .
F1 F 0.0072(5) 0.8536(4) 0.6392(2) 0.0684(19) Uani 1 1 d . . . . .
N4A N 0.8001(4) 0.4372(3) 0.91848(17) 0.0190(11) Uani 1 1 d . . . . .
N9 N 0.9248(4) 0.0000(3) 0.69833(17) 0.0177(10) Uani 1 1 d . . . . .
N6A N 0.6048(4) 0.4082(3) 0.86111(18) 0.0186(10) Uani 1 1 d . . . . .
F2 F 0.1407(5) 0.7143(4) 0.6567(2) 0.0665(17) Uani 1 1 d . . . . .
N7A N 0.4695(4) 0.2656(4) 0.81214(19) 0.0218(11) Uani 1 1 d . . . . .
N8A N 0.4330(4) 0.1727(4) 0.87917(19) 0.0221(11) Uani 1 1 d . . . . .
N4 N 0.7666(4) 0.3005(3) 0.61091(18) 0.0193(11) Uani 1 1 d . . . . .
F6 F -0.0446(4) 0.6884(4) 0.6229(2) 0.0741(19) Uani 1 1 d . . . . .
N3A N 0.8513(4) 0.4969(4) 0.80789(19) 0.0245(12) Uani 1 1 d . . . . .
N5A N 0.9134(4) 0.3700(4) 0.88403(19) 0.0226(11) Uani 1 1 d . . . . .
F11 F -0.0707(5) 0.7164(4) 0.8913(2) 0.0668(17) Uani 1 1 d . . . . .
F10 F -0.0219(5) 0.8234(5) 0.9681(2) 0.077(2) Uani 1 1 d . . . . .
C11 C 0.8722(4) 0.1601(4) 0.5674(2) 0.0156(11) Uani 1 1 d . . . . .
C17 C 1.0255(4) 0.1408(4) 0.7416(2) 0.0181(12) Uani 1 1 d . . . . .
C15 C 0.9977(4) 0.2377(4) 0.6331(2) 0.0172(12) Uani 1 1 d . . . . .
C21 C 0.9848(4) 0.0505(4) 0.7406(2) 0.0182(12) Uani 1 1 d . . . . .
C16' C 0.7321(5) -0.0803(4) 0.6092(2) 0.0171(12) Uani 1 1 d . . . . .
C16 C 1.0430(4) 0.2405(4) 0.6840(2) 0.0170(12) Uani 1 1 d . . . . .
C10 C 0.7703(5) 0.0844(4) 0.5452(2) 0.0178(12) Uani 1 1 d . . . . .
C10' C 0.8095(4) 0.1792(4) 0.7185(2) 0.0168(12) Uani 1 1 d . . . . .
C15' C 0.7031(5) -0.0402(4) 0.6494(2) 0.0182(12) Uani 1 1 d . . . . .
C8 C 0.5638(5) -0.0594(4) 0.5269(2) 0.0211(13) Uani 1 1 d . . . . .
H9AA H 0.6073 -0.0678 0.5087 0.025 Uiso 1 1 calc R U . . .
C14 C 1.0386(5) 0.3078(4) 0.6097(2) 0.0204(13) Uani 1 1 d . . . . .
H0BA H 1.0930 0.3583 0.6260 0.025 Uiso 1 1 calc R U . . .
C9' C 0.8661(4) 0.3141(4) 0.6876(2) 0.0178(12) Uani 1 1 d . . . . .
C9 C 0.5980(5) 0.0155(4) 0.5581(2) 0.0173(12) Uani 1 1 d . . . . .
C11' C 0.7446(5) 0.0835(4) 0.7014(2) 0.0165(12) Uani 1 1 d . . . . .
C21' C 0.9858(5) -0.0010(4) 0.5865(2) 0.0183(12) Uani 1 1 d . . . . .
C10A C 0.6515(5) 0.2492(4) 0.7912(2) 0.0191(12) Uani 1 1 d . . . . .
C17' C 0.8797(5) -0.0515(4) 0.5734(2) 0.0183(12) Uani 1 1 d . . . . .
C5 C 0.5280(4) 0.0268(4) 0.5849(2) 0.0174(12) Uani 1 1 d . . . . .
11A' C 0.6761(4) 0.4815(4) 0.8884(2) 0.0193(12) Uani 1 1 d . . . . .
C13 C 0.9989(5) 0.3036(4) 0.5614(2) 0.0207(13) Uani 1 1 d . . . . .
C25' C 1.1185(5) 0.1120(4) 0.6395(2) 0.0220(13) Uani 1 1 d . . . . .
C14A C 0.7128(5) 0.1781(4) 0.9264(2) 0.0226(13) Uani 1 1 d . . . . .
H1CA H 0.7307 0.1680 0.9570 0.027 Uiso 1 1 calc R U . . .
F7 F -0.0706(5) 0.8707(5) 0.8873(3) 0.083(2) Uani 1 1 d . . . . .
F8 F 0.1248(5) 0.8004(6) 0.9365(3) 0.084(4) Uani 0.91(2) 1 d . . P . .
C12 C 0.9134(4) 0.2278(4) 0.5418(2) 0.0181(12) Uani 1 1 d . . . . .
H2CA H 0.8823 0.2219 0.5102 0.022 Uiso 1 1 calc R U . . .
C16A C 0.6360(5) 0.2692(4) 0.9606(2) 0.0232(13) Uani 1 1 d . . . . .
12A' C 0.6891(5) 0.5628(4) 0.8765(2) 0.0233(13) Uani 1 1 d . . . . .
H4CA H 0.7374 0.6126 0.8963 0.028 Uiso 1 1 calc R U . . .
10A' C 0.7457(5) 0.4776(4) 0.9312(2) 0.0206(13) Uani 1 1 d . . . . .
17A' C 0.3930(5) 0.1809(4) 0.7970(2) 0.0232(13) Uani 1 1 d . . . . .
C15A C 0.6638(5) 0.2302(4) 0.9196(2) 0.0189(12) Uani 1 1 d . . . . .
C5A' C 0.9220(5) 0.3805(4) 0.9329(2) 0.0218(13) Uani 1 1 d . . . . .
C11A C 0.6645(4) 0.2187(4) 0.8386(2) 0.0156(11) Uani 1 1 d . . . . .
C9A' C 0.8625(5) 0.4170(4) 0.9526(2) 0.0205(13) Uani 1 1 d . . . . .
C21A C 0.4524(5) 0.3548(4) 0.9462(2) 0.0214(13) Uani 1 1 d . . . . .
C1' C 0.7415(5) 0.3351(4) 0.5747(2) 0.0248(14) Uani 1 1 d . . . . .
H2DA H 0.6890 0.2990 0.5498 0.030 Uiso 1 1 calc R U . . .
C1A C 0.9241(5) 0.5767(5) 0.8161(3) 0.0300(16) Uani 1 1 d . . . . .
H3DA H 0.9686 0.5963 0.8455 0.036 Uiso 1 1 calc R U . . .
Cl92 Cl 0.4638(5) 0.9437(5) 0.9739(2) 0.064(2) Uiso 0.410(7) 1 d . . P . .
C5' C 0.8432(4) 0.3528(4) 0.6481(2) 0.0176(12) Uani 1 1 d . . . . .
15A' C 0.5552(5) 0.4150(4) 0.8190(2) 0.0224(13) Uani 1 1 d . . . . .
C13A C 0.7352(5) 0.1408(4) 0.8876(2) 0.0221(13) Uani 1 1 d . . . . .
C9A C 0.7079(5) 0.3813(4) 0.7565(2) 0.0207(13) Uani 1 1 d . . . . .
C25 C 0.8877(5) -0.0838(4) 0.6949(2) 0.0235(13) Uani 1 1 d . . . . .
H9DA H 0.8487 -0.1173 0.6659 0.028 Uiso 1 1 calc R U . . .
C17A C 0.5332(5) 0.3443(4) 0.9733(2) 0.0197(12) Uani 1 1 d . . . . .
C12' C 0.6561(5) 0.0414(4) 0.7196(2) 0.0206(13) Uani 1 1 d . . . . .
H1EA H 0.6406 0.0718 0.7430 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4259(5) -0.0373(4) 0.5789(2) 0.0214(13) Uani 1 1 d . . . . .
C22' C 1.0548(5) -0.0171(4) 0.5627(2) 0.0218(13) Uani 1 1 d . . . . .
C19' C 0.9112(5) -0.1319(4) 0.5104(2) 0.0239(14) Uani 1 1 d . . . . .
H4EA H 0.8853 -0.1756 0.4842 0.029 Uiso 1 1 calc R U . . .
C25A C 0.3611(5) 0.3428(5) 0.8709(3) 0.0280(15) Uani 1 1 d . . . . .
H5EA H 0.3487 0.3272 0.8380 0.034 Uiso 1 1 calc R U . . .
C18 C 1.0912(5) 0.1941(5) 0.7822(2) 0.0250(14) Uani 1 1 d . . . . .
H6EA H 1.1208 0.2536 0.7833 0.030 Uiso 1 1 calc R U . . .
21A' C 0.3764(5) 0.1310(4) 0.8343(2) 0.0229(13) Uani 1 1 d . . . . .
C5A C 0.7849(5) 0.4686(4) 0.7647(2) 0.0220(13) Uani 1 1 d . . . . .
C24' C 1.1911(5) 0.0999(5) 0.6163(2) 0.0245(14) Uani 1 1 d . . . . .
H9EA H 1.2603 0.1354 0.6271 0.029 Uiso 1 1 calc R U . . .
C22 C 1.0068(5) 0.0152(5) 0.7805(2) 0.0239(14) Uani 1 1 d . . . . .
F9 F 0.1193(6) 0.9470(5) 0.9306(3) 0.086(2) Uiso 1 1 d . . . . .
C6 C 0.3948(5) -0.1136(4) 0.5469(2) 0.0252(14) Uani 1 1 d . . . . .
H1FA H 0.3283 -0.1568 0.5428 0.030 Uiso 1 1 calc R U . . .
C26' C 0.5007(5) -0.0977(4) 0.7268(2) 0.0250(14) Uani 1 1 d . . . . .
C13' C 0.5901(5) -0.0458(4) 0.7034(2) 0.0212(13) Uani 1 1 d . . . . .
16A' C 0.4801(5) 0.3318(5) 0.7888(2) 0.0238(14) Uani 1 1 d . . . . .
C18' C 0.8422(5) -0.1166(4) 0.5348(2) 0.0223(13) Uani 1 1 d . . . . .
H5FA H 0.7722 -0.1500 0.5250 0.027 Uiso 1 1 calc R U . . .
C8' C 0.9443(5) 0.3665(4) 0.7247(2) 0.0235(13) Uani 1 1 d . . . . .
H6FA H 0.9607 0.3431 0.7510 0.028 Uiso 1 1 calc R U . . .
C14' C 0.6147(5) -0.0840(4) 0.6655(2) 0.0214(13) Uani 1 1 d . . . . .
H7FA H 0.5703 -0.1400 0.6510 0.026 Uiso 1 1 calc R U . . .
C2' C 0.7901(5) 0.4239(4) 0.5718(2) 0.0262(14) Uani 1 1 d . . . . .
H8FA H 0.7694 0.4460 0.5460 0.031 Uiso 1 1 calc R U . . .
C1 C 0.5034(5) 0.1103(5) 0.6448(2) 0.0260(14) Uani 1 1 d . . . . .
H9FA H 0.5290 0.1596 0.6674 0.031 Uiso 1 1 calc R U . . .
C24 C 0.9044(5) -0.1255(5) 0.7333(2) 0.0270(14) Uani 1 1 d . . . . .
H0GA H 0.8756 -0.1854 0.7298 0.032 Uiso 1 1 calc R U . . .
C7' C 0.9998(5) 0.4556(4) 0.7232(3) 0.0289(15) Uani 1 1 d . . . . .
H1GA H 1.0530 0.4893 0.7484 0.035 Uiso 1 1 calc R U . . .
C22A C 0.3938(5) 0.3878(4) 0.9690(3) 0.0260(14) Uani 1 1 d . . . . .
C23' C 1.1597(5) 0.0361(5) 0.5780(2) 0.0260(14) Uani 1 1 d . . . . .
H3GA H 1.2071 0.0282 0.5624 0.031 Uiso 1 1 calc R U . . .
C26 C 1.0480(5) 0.3758(4) 0.5331(2) 0.0214(13) Uani 1 1 d . . . . .
C8A C 0.6376(5) 0.3529(4) 0.7140(2) 0.0259(14) Uani 1 1 d . . . . .
H5GA H 0.5864 0.2966 0.7079 0.031 Uiso 1 1 calc R U . . .
C20' C 1.0141(5) -0.0853(5) 0.5235(2) 0.0261(14) Uani 1 1 d . . . . .
H6GA H 1.0574 -0.0980 0.5071 0.031 Uiso 1 1 calc R U . . .
C4' C 0.8977(5) 0.4428(4) 0.6473(2) 0.0217(13) Uani 1 1 d . . . . .
C12A C 0.7137(5) 0.1659(4) 0.8434(2) 0.0222(13) Uani 1 1 d . . . . .
H8GA H 0.7327 0.1467 0.8168 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9635(6) -0.0768(5) 0.7759(2) 0.0280(15) Uani 1 1 d . . . . .
H9GA H 0.9754 -0.1033 0.8016 0.034 Uiso 1 1 calc R U . . .
19A' C 0.2630(5) 0.0568(5) 0.7444(3) 0.0297(15) Uani 1 1 d . . . . .
H0HA H 0.2243 0.0322 0.7139 0.036 Uiso 1 1 calc R U . . .
18A' C 0.3353(5) 0.1440(5) 0.7519(2) 0.0277(15) Uani 1 1 d . . . . .
H1HA H 0.3439 0.1762 0.7269 0.033 Uiso 1 1 calc R U . . .
C20 C 1.0724(5) 0.0711(5) 0.8217(2) 0.0265(14) Uani 1 1 d . . . . .
H2HA H 1.0880 0.0490 0.8487 0.032 Uiso 1 1 calc R U . . .
25A' C 0.4151(6) 0.1298(5) 0.9158(3) 0.0313(16) Uani 1 1 d . . . . .
H3HA H 0.4517 0.1578 0.9462 0.038 Uiso 1 1 calc R U . . .
22A' C 0.3039(5) 0.0436(5) 0.8269(2) 0.0285(15) Uani 1 1 d . . . . .
C20A C 0.4173(5) 0.4082(4) 1.0191(3) 0.0271(15) Uani 1 1 d . . . . .
H5HA H 0.3802 0.4301 1.0349 0.033 Uiso 1 1 calc R U . . .
C1A' C 0.9658(6) 0.3339(5) 0.8648(3) 0.0339(17) Uani 1 1 d . . . . .
H6HA H 0.9582 0.3252 0.8317 0.041 Uiso 1 1 calc R U . . .
C19 C 1.1129(5) 0.1576(5) 0.8217(2) 0.0269(15) Uani 1 1 d . . . . .
H7HA H 1.1567 0.1940 0.8491 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4621(5) -0.1242(4) 0.5222(2) 0.0272(14) Uani 1 1 d . . . . .
H8HA H 0.4409 -0.1753 0.5016 0.033 Uiso 1 1 calc R U . . .
26A' C 0.6347(6) 0.6545(5) 0.8230(3) 0.0316(16) Uani 1 1 d . . . . .
20A' C 0.2474(5) 0.0068(5) 0.7801(3) 0.0335(17) Uani 1 1 d . . . . .
H0IA H 0.2000 -0.0509 0.7736 0.040 Uiso 1 1 calc R U . . .
C24A C 0.3011(5) 0.3771(5) 0.8908(3) 0.0304(16) Uani 1 1 d . . . . .
H1IA H 0.2508 0.3847 0.8710 0.036 Uiso 1 1 calc R U . . .
14A' C 0.5677(5) 0.4927(4) 0.8050(2) 0.0253(14) Uani 1 1 d . . . . .
H2IA H 0.5342 0.4942 0.7753 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4026(5) 0.0502(5) 0.6407(2) 0.0275(15) Uani 1 1 d . . . . .
H3IA H 0.3617 0.0594 0.6603 0.033 Uiso 1 1 calc R U . . .
C8A' C 0.8685(5) 0.4247(5) 1.0012(2) 0.0285(15) Uani 1 1 d . . . . .
H4IA H 0.8305 0.4482 1.0151 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3640(5) -0.0222(5) 0.6078(2) 0.0266(15) Uani 1 1 d . . . . .
H5IA H 0.2961 -0.0621 0.6045 0.032 Uiso 1 1 calc R U . . .
C3' C 0.8685(6) 0.4765(4) 0.6079(3) 0.0290(15) Uani 1 1 d . . . . .
H6IA H 0.9028 0.5351 0.6064 0.035 Uiso 1 1 calc R U . . .
C7A' C 0.9310(6) 0.3974(5) 1.0305(3) 0.0314(16) Uani 1 1 d . . . . .
H7IA H 0.9316 0.4019 1.0632 0.038 Uiso 1 1 calc R U . . .
C4A' C 0.9869(5) 0.3548(5) 0.9627(2) 0.0267(14) Uani 1 1 d . . . . .
C4A C 0.7915(6) 0.5230(5) 0.7296(2) 0.0268(14) Uani 1 1 d . . . . .
C6' C 0.9781(5) 0.4937(5) 0.6861(3) 0.0296(15) Uani 1 1 d . . . . .
H0JA H 1.0156 0.5526 0.6862 0.036 Uiso 1 1 calc R U . . .
C23A C 0.3170(5) 0.3992(5) 0.9391(3) 0.0295(16) Uani 1 1 d . . . . .
H1JA H 0.2773 0.4216 0.9523 0.035 Uiso 1 1 calc R U . . .
C6A' C 0.9905(5) 0.3649(5) 1.0126(3) 0.0313(16) Uani 1 1 d . . . . .
H2JA H 1.0331 0.3494 1.0329 0.038 Uiso 1 1 calc R U . . .
C18A C 0.5542(5) 0.3642(4) 1.0225(2) 0.0247(14) Uani 1 1 d . . . . .
H3JA H 0.6066 0.3568 1.0407 0.030 Uiso 1 1 calc R U . . .
C19A C 0.4939(5) 0.3961(5) 1.0445(2) 0.0277(15) Uani 1 1 d . . . . .
H4JA H 0.5073 0.4092 1.0777 0.033 Uiso 1 1 calc R U . . .
C7A C 0.6428(6) 0.4081(5) 0.6799(2) 0.0325(16) Uani 1 1 d . . . . .
H5JA H 0.5939 0.3879 0.6519 0.039 Uiso 1 1 calc R U . . .
13A' C 0.6312(5) 0.5694(4) 0.8358(2) 0.0262(14) Uani 1 1 d . . . . .
C3A C 0.8716(6) 0.6068(5) 0.7398(3) 0.0338(17) Uani 1 1 d . . . . .
H7JA H 0.8794 0.6439 0.7172 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9674(5) 0.3833(5) 0.4961(2) 0.0293(15) Uani 1 1 d . . . . .
H8J1 H 1.0002 0.4293 0.4786 0.044 Uiso 1 1 calc R U . . .
H8J2 H 0.9309 0.3301 0.4744 0.044 Uiso 1 1 calc R U . . .
H8J3 H 0.9204 0.3951 0.5121 0.044 Uiso 1 1 calc R U . . .
C9JA C 0.1888(7) 0.1256(5) -0.0035(3) 0.042(2) Uani 1 1 d . . . . .
H9J1 H 0.1543 0.0632 -0.0113 0.051 Uiso 1 1 calc R U . . .
H9J2 H 0.1580 0.1428 0.0206 0.051 Uiso 1 1 calc R U . . .
23A' C 0.2883(6) 0.0004(5) 0.8664(3) 0.042(2) Uani 1 1 d . . . . .
H0KA H 0.2414 -0.0572 0.8629 0.051 Uiso 1 1 calc R U . . .
O80 O 0.2396(6) 0.5928(5) 0.7915(3) 0.071(2) Uiso 1 1 d . . . . .
Cl91 Cl 0.4095(6) 0.8741(5) 0.8739(3) 0.076(3) Uiso 0.410(7) 1 d . . P . .
C26A C 0.7744(6) 0.0724(5) 0.8920(2) 0.0291(15) Uani 1 1 d . . . . .
C27 C 1.1088(6) 0.4622(4) 0.5657(3) 0.0328(17) Uani 1 1 d . . . . .
H3K1 H 1.1389 0.5066 0.5468 0.049 Uiso 1 1 calc R U . . .
H3K2 H 1.0641 0.4754 0.5827 0.049 Uiso 1 1 calc R U . . .
H3K3 H 1.1616 0.4590 0.5881 0.049 Uiso 1 1 calc R U . . .
C28' C 0.5361(6) -0.1515(5) 0.7582(3) 0.0348(17) Uani 1 1 d . . . . .
H4K1 H 0.4820 -0.1856 0.7738 0.052 Uiso 1 1 calc R U . . .
H4K2 H 0.5535 -0.1889 0.7387 0.052 Uiso 1 1 calc R U . . .
H4K3 H 0.5948 -0.1138 0.7819 0.052 Uiso 1 1 calc R U . . .
C6A C 0.7174(6) 0.4904(5) 0.6867(3) 0.0328(16) Uani 1 1 d . . . . .
H5KA H 0.7199 0.5254 0.6633 0.039 Uiso 1 1 calc R U . . .
C29' C 0.4074(5) -0.1581(6) 0.6891(3) 0.042(2) Uani 1 1 d . . . . .
H6K1 H 0.3522 -0.1901 0.7046 0.063 Uiso 1 1 calc R U . . .
H6K2 H 0.3874 -0.1247 0.6684 0.063 Uiso 1 1 calc R U . . .
H6K3 H 0.4242 -0.1973 0.6707 0.063 Uiso 1 1 calc R U . . .
C3A' C 1.0429(6) 0.3197(5) 0.9402(3) 0.0361(17) Uani 1 1 d . . . . .
H7KA H 1.0879 0.3041 0.9586 0.043 Uiso 1 1 calc R U . . .
C29 C 1.1190(6) 0.3535(5) 0.5064(3) 0.0373(18) Uani 1 1 d . . . . .
H8K1 H 1.1514 0.3983 0.4881 0.056 Uiso 1 1 calc R U . . .
H8K2 H 1.1702 0.3484 0.5290 0.056 Uiso 1 1 calc R U . . .
H8K3 H 1.0801 0.2998 0.4854 0.056 Uiso 1 1 calc R U . . .
24A' C 0.3430(7) 0.0441(6) 0.9102(3) 0.045(2) Uani 1 1 d . . . . .
H9KA H 0.3321 0.0162 0.9369 0.055 Uiso 1 1 calc R U . . .
C2A C 0.9370(6) 0.6339(5) 0.7817(3) 0.0370(18) Uani 1 1 d . . . . .
H0LA H 0.9902 0.6893 0.7882 0.044 Uiso 1 1 calc R U . . .
C2A' C 1.0318(6) 0.3083(6) 0.8921(3) 0.043(2) Uani 1 1 d . . . . .
H1LA H 1.0677 0.2838 0.8773 0.052 Uiso 1 1 calc R U . . .
O70 O 0.2342 0.4364 0.7910 0.086 Uiso 1 1 d D . . . .
C27' C 0.4716(6) -0.0390(5) 0.7577(3) 0.0391(19) Uani 1 1 d . . . . .
H2L1 H 0.4153 -0.0736 0.7719 0.059 Uiso 1 1 calc R U . . .
H2L2 H 0.5289 -0.0029 0.7824 0.059 Uiso 1 1 calc R U . . .
H2L3 H 0.4523 -0.0036 0.7382 0.059 Uiso 1 1 calc R U . . .
O50 O 0.5479(8) 0.3304(7) 0.5015(4) 0.098(3) Uiso 1 1 d . . . . .
C4LA C 0.5250(7) 0.6434(6) 0.8078(4) 0.052(2) Uani 1 1 d . . . . .
H4L1 H 0.4888 0.6270 0.8335 0.078 Uiso 1 1 calc R U . . .
H4L2 H 0.5267 0.6969 0.7999 0.078 Uiso 1 1 calc R U . . .
H4L3 H 0.4909 0.5994 0.7804 0.078 Uiso 1 1 calc R U . . .
C28A C 0.8485(7) 0.0915(6) 0.9387(3) 0.045(2) Uani 1 1 d . . . . .
H5L1 H 0.9079 0.1448 0.9397 0.068 Uiso 1 1 calc R U . . .
H5L2 H 0.8161 0.0962 0.9650 0.068 Uiso 1 1 calc R U . . .
H5L3 H 0.8685 0.0456 0.9410 0.068 Uiso 1 1 calc R U . . .
C27A C 0.6813(7) -0.0124(5) 0.8915(3) 0.046(2) Uani 1 1 d . . . . .
H6L1 H 0.6334 -0.0257 0.8622 0.069 Uiso 1 1 calc R U . . .
H6L2 H 0.7021 -0.0578 0.8941 0.069 Uiso 1 1 calc R U . . .
H6L3 H 0.6497 -0.0072 0.9180 0.069 Uiso 1 1 calc R U . . .
C40 C -0.2713(7) 0.6863(5) 0.5982(3) 0.043(2) Uani 1 1 d . . . . .
H7L1 H -0.1977 0.7077 0.6031 0.052 Uiso 1 1 calc R U . . .
H7L2 H -0.2900 0.7233 0.5793 0.052 Uiso 1 1 calc R U . . .
C29A C 0.8240(8) 0.0610(6) 0.8499(3) 0.047(2) Uani 1 1 d . . . . .
H8L1 H 0.7769 0.0490 0.8205 0.070 Uiso 1 1 calc R U . . .
H8L2 H 0.8846 0.1130 0.8502 0.070 Uiso 1 1 calc R U . . .
H8L3 H 0.8417 0.0139 0.8527 0.070 Uiso 1 1 calc R U . . .
29A' C 0.6845(7) 0.7248(6) 0.8664(3) 0.047(2) Uani 1 1 d . . . . .
H9L1 H 0.6471 0.7073 0.8917 0.071 Uiso 1 1 calc R U . . .
H9L2 H 0.7536 0.7340 0.8768 0.071 Uiso 1 1 calc R U . . .
H9L3 H 0.6841 0.7773 0.8580 0.071 Uiso 1 1 calc R U . . .
C60 C 0.3417(7) 0.4115(6) 0.6743(4) 0.056(3) Uani 1 1 d . . . . .
H0M1 H 0.3658 0.3900 0.7014 0.067 Uiso 1 1 calc R U . . .
H0M2 H 0.2866 0.4239 0.6820 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6346(9) 0.3444(7) 0.4338(4) 0.071(3) Uani 1 1 d . . . . .
H1M1 H 0.6317 0.3620 0.4028 0.106 Uiso 1 1 calc R U . . .
H1M2 H 0.7004 0.3803 0.4533 0.106 Uiso 1 1 calc R U . . .
H1M3 H 0.6237 0.2854 0.4306 0.106 Uiso 1 1 calc R U . . .
28A' C 0.6916(10) 0.6802(7) 0.7828(4) 0.073(4) Uani 1 1 d . . . . .
27A' H 0.6593 0.6352 0.7558 0.109 Uiso 1 1 calc R U . . .
H2M2 H 0.6913 0.7325 0.7740 0.109 Uiso 1 1 calc R U . . .
H2M3 H 0.7608 0.6892 0.7928 0.109 Uiso 1 1 calc R U . . .
C83 C 0.2636(10) 0.5991(9) 0.7126(5) 0.080(4) Uiso 1 1 d . . . . .
H01A H 0.2670 0.6294 0.6856 0.119 Uiso 1 1 calc R U . . .
H01B H 0.3273 0.5967 0.7222 0.119 Uiso 1 1 calc R U . . .
H01C H 0.2096 0.5416 0.7040 0.119 Uiso 1 1 calc R U . . .
C82 C 0.2436(10) 0.6439(9) 0.7516(4) 0.077(3) Uiso 1 1 d . . . . .
H4M1 H 0.1793 0.6467 0.7426 0.093 Uiso 1 1 calc R U . . .
H4M2 H 0.2976 0.7021 0.7609 0.093 Uiso 1 1 calc R U . . .
C50 C 0.4503(13) 0.2562(11) 0.5572(6) 0.112(5) Uiso 1 1 d . . . . .
H02A H 0.3968 0.2567 0.5727 0.168 Uiso 1 1 calc R U . . .
H02B H 0.4279 0.2004 0.5388 0.168 Uiso 1 1 calc R U . . .
H02C H 0.5096 0.2682 0.5809 0.168 Uiso 1 1 calc R U . . .
C52 C 0.5528(12) 0.3532(11) 0.4570(6) 0.103(5) Uiso 1 1 d . . . . .
H52A H 0.5636 0.4128 0.4590 0.124 Uiso 1 1 calc R U . . .
H52B H 0.4872 0.3181 0.4364 0.124 Uiso 1 1 calc R U . . .
C80 C 0.2051(13) 0.5627(10) 0.8711(6) 0.107(5) Uiso 1 1 d . . . . .
H0A H 0.1969 0.5852 0.9011 0.161 Uiso 1 1 calc R U . . .
H0B H 0.1436 0.5124 0.8567 0.161 Uiso 1 1 calc R U . . .
H0C H 0.2609 0.5475 0.8763 0.161 Uiso 1 1 calc R U . . .
C81 C 0.2286(12) 0.6348(10) 0.8363(5) 0.094(4) Uiso 1 1 d . . . . .
H1A H 0.1728 0.6508 0.8303 0.113 Uiso 1 1 calc R U . . .
H1B H 0.2909 0.6861 0.8500 0.113 Uiso 1 1 calc R U . . .
C90 C 0.3772(19) 0.8573(16) 0.9268(8) 0.054(6) Uiso 0.410(7) 1 d . . P . .
H90A H 0.3769 0.8034 0.9342 0.065 Uiso 0.410(7) 1 calc R U P . .
H90B H 0.3086 0.8521 0.9255 0.065 Uiso 0.410(7) 1 calc R U P . .
C51 C 0.4773(15) 0.3255(13) 0.5240(7) 0.130(6) Uiso 1 1 d . . . . .
H51A H 0.4164 0.3136 0.5008 0.156 Uiso 1 1 calc R U . . .
H51B H 0.4979 0.3812 0.5429 0.156 Uiso 1 1 calc R U . . .
H70B H 0.283(7) 0.430(6) 0.781(3) 0.050 Uiso 1 1 d D U . . .
H70A H 0.171(7) 0.417(6) 0.796(3) 0.050 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F4 1.843(5) . ?
Sb1 F1 1.861(5) . ?
Sb1 F2 1.862(5) . ?
Sb1 F6 1.863(5) . ?
Sb1 F3 1.872(5) . ?
Sb1 F5 1.875(5) . ?
Sb2 F8 1.849(6) . ?
Sb2 F10 1.852(6) . ?
Sb2 F11 1.859(5) . ?
Sb2 F7 1.875(6) . ?
Sb2 F12 1.878(5) . ?
Sb2 F9 1.883(8) . ?
Co2 N7 1.895(5) . ?
Co2 N10 1.906(5) . ?
Co2 N9 1.952(5) . ?
Co2 N8 1.954(5) . ?
Co2 N1 1.988(5) . ?
Co2 N6 1.992(5) . ?
Co1 N5 1.978(5) . ?
Co1 N2 1.983(5) . ?
Co1 N3 2.015(5) . ?
Co1 N4 2.027(5) . ?
Co2A N9A 1.892(5) . ?
Co2A N7A 1.905(5) . ?
Co2A N8A 1.945(6) . ?
Co2A N10A 1.956(5) . ?
Co2A N1A 1.978(5) . ?
Co2A N6A 1.994(5) . ?
Co1A N2A 1.975(5) . ?
Co1A N4A 1.980(5) . ?
Co1A N5A 2.009(6) . ?
Co1A N3A 2.018(6) . ?
Cl41 C40 1.775(9) . ?
Cl40 C40 1.760(9) . ?
Cl3A C9JA 1.809(9) . ?
Cl4A C9JA 1.708(8) . ?
Cl60 C60 1.732(11) . ?
Cl61 C60 1.752(10) . ?
O4 C10 1.217(7) . ?
O2 C10' 1.225(7) . ?
O2A C10A 1.217(8) . ?
O4A 10A' 1.233(7) . ?
O3 C16 1.235(7) . ?
O1 C16' 1.236(7) . ?
N2 C10 1.351(8) . ?
N2 C9 1.401(7) . ?
N1 C11 1.340(7) . ?
N1 C15 1.355(7) . ?
N10 C16 1.355(8) . ?
N10 C17 1.391(8) . ?
O3A 16A' 1.255(8) . ?
N7 C16' 1.339(8) . ?
N7 C17' 1.389(8) . ?
N6 C11' 1.335(8) . ?
N6 C15' 1.360(8) . ?
N2A C10A 1.351(8) . ?
N2A C9A 1.411(8) . ?
N8 C25' 1.323(8) . ?
N8 C21' 1.371(8) . ?
O1A C16A 1.230(8) . ?
N9A C16A 1.351(9) . ?
N9A C17A 1.391(8) . ?
N5 C10' 1.349(7) . ?
N5 C9' 1.395(8) . ?
N10A C25A 1.319(9) . ?
N10A C21A 1.370(8) . ?
N3 C1 1.323(8) . ?
N3 C5 1.370(8) . ?
N1A C11A 1.353(7) . ?
N1A C15A 1.362(8) . ?
N4A 10A' 1.335(8) . ?
N4A C9A' 1.410(8) . ?
N9 C25 1.305(8) . ?
N9 C21 1.375(8) . ?
N6A 11A' 1.347(8) . ?
N6A 15A' 1.359(8) . ?
N7A 16A' 1.333(9) . ?
N7A 17A' 1.405(8) . ?
N8A 25A' 1.323(9) . ?
N8A 21A' 1.383(8) . ?
N4 C1' 1.321(8) . ?
N4 C5' 1.370(8) . ?
N3A C1A 1.318(9) . ?
N3A C5A 1.375(8) . ?
N5A C1A' 1.328(9) . ?
N5A C5A' 1.375(8) . ?
C11 C12 1.388(8) . ?
C11 C10 1.522(8) . ?
C17 C18 1.378(9) . ?
C17 C21 1.414(9) . ?
C15 C14 1.379(8) . ?
C15 C16 1.502(8) . ?
C21 C22 1.397(8) . ?
C16' C15' 1.502(8) . ?
C10' C11' 1.517(8) . ?
C15' C14' 1.367(8) . ?
C8 C9 1.370(9) . ?
C8 C7 1.421(9) . ?
C8 H9AA 0.9300 . ?
C14 C13 1.405(9) . ?
C14 H0BA 0.9300 . ?
C9' C8' 1.380(9) . ?
C9' C5' 1.426(9) . ?
C9 C5 1.434(8) . ?
C11' C12' 1.395(8) . ?
C21' C17' 1.406(9) . ?
C21' C22' 1.407(8) . ?
C10A C11A 1.507(8) . ?
C17' C18' 1.381(9) . ?
C5 C4 1.418(8) . ?
11A' 12A' 1.411(9) . ?
11A' 10A' 1.507(9) . ?
C13 C12 1.384(8) . ?
C13 C26 1.513(8) . ?
C25' C24' 1.411(9) . ?
C14A C15A 1.382(9) . ?
C14A C13A 1.390(9) . ?
C14A H1CA 0.9300 . ?
C12 H2CA 0.9300 . ?
C16A C15A 1.499(9) . ?
12A' 13A' 1.387(10) . ?
12A' H4CA 0.9300 . ?
17A' 18A' 1.378(9) . ?
17A' 21A' 1.407(9) . ?
C5A' C4A' 1.425(10) . ?
C5A' C9A' 1.426(9) . ?
C11A C12A 1.390(9) . ?
C9A' C8A' 1.375(9) . ?
C21A C17A 1.413(9) . ?
C21A C22A 1.420(9) . ?
C1' C2' 1.408(9) . ?
C1' H2DA 0.9300 . ?
C1A C2A 1.423(10) . ?
C1A H3DA 0.9300 . ?
Cl92 C90 1.81(2) . ?
Cl92 Cl92 2.125(14) 2_677 ?
C5' C4' 1.422(9) . ?
15A' 14A' 1.377(9) . ?
15A' 16A' 1.496(9) . ?
C13A C12A 1.405(9) . ?
C13A C26A 1.526(10) . ?
C9A C8A 1.385(9) . ?
C9A C5A 1.430(9) . ?
C25 C24 1.407(9) . ?
C25 H9DA 0.9300 . ?
C17A C18A 1.381(9) . ?
C12' C13' 1.400(9) . ?
C12' H1EA 0.9300 . ?
C4 C3 1.400(9) . ?
C4 C6 1.406(10) . ?
C22' C23' 1.404(10) . ?
C22' C20' 1.422(9) . ?
C19' C20' 1.360(10) . ?
C19' C18' 1.411(9) . ?
C19' H4EA 0.9300 . ?
C25A C24A 1.412(9) . ?
C25A H5EA 0.9300 . ?
C18 C19 1.400(9) . ?
C18 H6EA 0.9300 . ?
21A' 22A' 1.412(9) . ?
C5A C4A 1.413(9) . ?
C24' C23' 1.371(10) . ?
C24' H9EA 0.9300 . ?
C22 C20 1.407(9) . ?
C22 C23 1.429(10) . ?
C6 C7 1.358(10) . ?
C6 H1FA 0.9300 . ?
C26' C13' 1.524(8) . ?
C26' C27' 1.528(10) . ?
C26' C29' 1.530(10) . ?
C26' C28' 1.533(10) . ?
C13' C14' 1.397(9) . ?
C18' H5FA 0.9300 . ?
C8' C7' 1.414(9) . ?
C8' H6FA 0.9300 . ?
C14' H7FA 0.9300 . ?
C2' C3' 1.365(10) . ?
C2' H8FA 0.9300 . ?
C1 C2 1.388(9) . ?
C1 H9FA 0.9300 . ?
C24 C23 1.372(10) . ?
C24 H0GA 0.9300 . ?
C7' C6' 1.362(10) . ?
C7' H1GA 0.9300 . ?
C22A C20A 1.405(10) . ?
C22A C23A 1.412(10) . ?
C23' H3GA 0.9300 . ?
C26 C27 1.526(9) . ?
C26 C28 1.532(9) . ?
C26 C29 1.532(9) . ?
C8A C7A 1.403(9) . ?
C8A H5GA 0.9300 . ?
C20' H6GA 0.9300 . ?
C4' C3' 1.404(9) . ?
C4' C6' 1.417(9) . ?
C12A H8GA 0.9300 . ?
C23 H9GA 0.9300 . ?
19A' 20A' 1.368(11) . ?
19A' 18A' 1.408(10) . ?
19A' H0HA 0.9300 . ?
18A' H1HA 0.9300 . ?
C20 C19 1.356(10) . ?
C20 H2HA 0.9300 . ?
25A' 24A' 1.392(11) . ?
25A' H3HA 0.9300 . ?
22A' 23A' 1.395(11) . ?
22A' 20A' 1.414(10) . ?
C20A C19A 1.356(10) . ?
C20A H5HA 0.9300 . ?
C1A' C2A' 1.397(11) . ?
C1A' H6HA 0.9300 . ?
C19 H7HA 0.9300 . ?
C7 H8HA 0.9300 . ?
26A' 28A' 1.502(11) . ?
26A' 29A' 1.522(12) . ?
26A' 13A' 1.525(10) . ?
26A' C4LA 1.538(12) . ?
20A' H0IA 0.9300 . ?
C24A C23A 1.365(10) . ?
C24A H1IA 0.9300 . ?
14A' 13A' 1.397(10) . ?
14A' H2IA 0.9300 . ?
C2 C3 1.359(10) . ?
C2 H3IA 0.9300 . ?
C8A' C7A' 1.408(10) . ?
C8A' H4IA 0.9300 . ?
C3 H5IA 0.9300 . ?
C3' H6IA 0.9300 . ?
C7A' C6A' 1.359(11) . ?
C7A' H7IA 0.9300 . ?
C4A' C3A' 1.406(10) . ?
C4A' C6A' 1.415(10) . ?
C4A C3A 1.404(10) . ?
C4A C6A 1.417(10) . ?
C6' H0JA 0.9300 . ?
C23A H1JA 0.9300 . ?
C6A' H2JA 0.9300 . ?
C18A C19A 1.418(9) . ?
C18A H3JA 0.9300 . ?
C19A H4JA 0.9300 . ?
C7A C6A 1.359(11) . ?
C7A H5JA 0.9300 . ?
C3A C2A 1.340(11) . ?
C3A H7JA 0.9300 . ?
C28 H8J1 0.9600 . ?
C28 H8J2 0.9600 . ?
C28 H8J3 0.9600 . ?
C9JA H9J1 0.9700 . ?
C9JA H9J2 0.9700 . ?
23A' 24A' 1.360(11) . ?
23A' H0KA 0.9300 . ?
O80 C82 1.487(14) . ?
O80 C81 1.488(16) . ?
Cl91 C90 1.66(2) . ?
C26A C28A 1.520(10) . ?
C26A C27A 1.525(11) . ?
C26A C29A 1.533(10) . ?
C27 H3K1 0.9600 . ?
C27 H3K2 0.9600 . ?
C27 H3K3 0.9600 . ?
C28' H4K1 0.9600 . ?
C28' H4K2 0.9600 . ?
C28' H4K3 0.9600 . ?
C6A H5KA 0.9300 . ?
C29' H6K1 0.9600 . ?
C29' H6K2 0.9600 . ?
C29' H6K3 0.9600 . ?
C3A' C2A' 1.352(11) . ?
C3A' H7KA 0.9300 . ?
C29 H8K1 0.9600 . ?
C29 H8K2 0.9600 . ?
C29 H8K3 0.9600 . ?
24A' H9KA 0.9300 . ?
C2A H0LA 0.9300 . ?
C2A' H1LA 0.9300 . ?
O70 H70B 0.86(9) . ?
O70 H70A 0.88(9) . ?
C27' H2L1 0.9600 . ?
C27' H2L2 0.9600 . ?
C27' H2L3 0.9600 . ?
O50 C51 1.273(19) . ?
O50 C52 1.363(17) . ?
C4LA H4L1 0.9600 . ?
C4LA H4L2 0.9600 . ?
C4LA H4L3 0.9600 . ?
C28A H5L1 0.9600 . ?
C28A H5L2 0.9600 . ?
C28A H5L3 0.9600 . ?
C27A H6L1 0.9600 . ?
C27A H6L2 0.9600 . ?
C27A H6L3 0.9600 . ?
C40 H7L1 0.9700 . ?
C40 H7L2 0.9700 . ?
C29A H8L1 0.9600 . ?
C29A H8L2 0.9600 . ?
C29A H8L3 0.9600 . ?
29A' H9L1 0.9600 . ?
29A' H9L2 0.9600 . ?
29A' H9L3 0.9600 . ?
C60 H0M1 0.9700 . ?
C60 H0M2 0.9700 . ?
C53 C52 1.509(18) . ?
C53 H1M1 0.9600 . ?
C53 H1M2 0.9600 . ?
C53 H1M3 0.9600 . ?
28A' 27A' 0.9600 . ?
28A' H2M2 0.9600 . ?
28A' H2M3 0.9600 . ?
C83 C82 1.444(16) . ?
C83 H01A 0.9600 . ?
C83 H01B 0.9600 . ?
C83 H01C 0.9600 . ?
C82 H4M1 0.9700 . ?
C82 H4M2 0.9700 . ?
C50 C51 1.54(2) . ?
C50 H02A 0.9600 . ?
C50 H02B 0.9600 . ?
C50 H02C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C80 C81 1.61(2) . ?
C80 H0A 0.9600 . ?
C80 H0B 0.9600 . ?
C80 H0C 0.9600 . ?
C81 H1A 0.9700 . ?
C81 H1B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?

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
F4 Sb1 F1 91.1(3) . . ?
F4 Sb1 F2 91.4(3) . . ?
F1 Sb1 F2 177.6(3) . . ?
F4 Sb1 F6 179.7(3) . . ?
F1 Sb1 F6 89.2(3) . . ?
F2 Sb1 F6 88.4(3) . . ?
F4 Sb1 F3 89.0(2) . . ?
F1 Sb1 F3 89.8(2) . . ?
F2 Sb1 F3 90.5(3) . . ?
F6 Sb1 F3 90.9(3) . . ?
F4 Sb1 F5 90.3(3) . . ?
F1 Sb1 F5 89.8(2) . . ?
F2 Sb1 F5 89.9(3) . . ?
F6 Sb1 F5 89.8(3) . . ?
F3 Sb1 F5 179.2(3) . . ?
F8 Sb2 F10 90.1(3) . . ?
F8 Sb2 F11 92.8(4) . . ?
F10 Sb2 F11 87.5(3) . . ?
F8 Sb2 F7 175.3(4) . . ?
F10 Sb2 F7 89.2(3) . . ?
F11 Sb2 F7 91.8(3) . . ?
F8 Sb2 F12 90.4(3) . . ?
F10 Sb2 F12 178.2(3) . . ?
F11 Sb2 F12 90.8(2) . . ?
F7 Sb2 F12 90.5(3) . . ?
F8 Sb2 F9 87.8(4) . . ?
F10 Sb2 F9 92.2(3) . . ?
F11 Sb2 F9 179.3(3) . . ?
F7 Sb2 F9 87.5(3) . . ?
F12 Sb2 F9 89.5(3) . . ?
N7 Co2 N10 176.2(2) . . ?
N7 Co2 N9 94.3(2) . . ?
N10 Co2 N9 83.5(2) . . ?
N7 Co2 N8 83.6(2) . . ?
N10 Co2 N8 93.2(2) . . ?
N9 Co2 N8 88.9(2) . . ?
N7 Co2 N1 99.1(2) . . ?
N10 Co2 N1 82.9(2) . . ?
N9 Co2 N1 165.8(2) . . ?
N8 Co2 N1 87.8(2) . . ?
N7 Co2 N6 82.2(2) . . ?
N10 Co2 N6 100.8(2) . . ?
N9 Co2 N6 86.8(2) . . ?
N8 Co2 N6 164.8(2) . . ?
N1 Co2 N6 99.7(2) . . ?
N5 Co1 N2 131.7(2) . . ?
N5 Co1 N3 120.1(2) . . ?
N2 Co1 N3 82.9(2) . . ?
N5 Co1 N4 82.8(2) . . ?
N2 Co1 N4 122.9(2) . . ?
N3 Co1 N4 121.8(2) . . ?
N9A Co2A N7A 176.0(2) . . ?
N9A Co2A N8A 93.3(2) . . ?
N7A Co2A N8A 83.5(2) . . ?
N9A Co2A N10A 83.4(2) . . ?
N7A Co2A N10A 94.2(2) . . ?
N8A Co2A N10A 90.1(2) . . ?
N9A Co2A N1A 82.5(2) . . ?
N7A Co2A N1A 99.6(2) . . ?
N8A Co2A N1A 87.3(2) . . ?
N10A Co2A N1A 165.5(2) . . ?
N9A Co2A N6A 101.0(2) . . ?
N7A Co2A N6A 82.1(2) . . ?
N8A Co2A N6A 164.7(2) . . ?
N10A Co2A N6A 86.1(2) . . ?
N1A Co2A N6A 99.9(2) . . ?
N2A Co1A N4A 132.3(2) . . ?
N2A Co1A N5A 120.9(2) . . ?
N4A Co1A N5A 83.3(2) . . ?
N2A Co1A N3A 83.2(2) . . ?
N4A Co1A N3A 121.3(2) . . ?
N5A Co1A N3A 120.9(2) . . ?
C10 N2 C9 121.5(5) . . ?
C10 N2 Co1 125.0(4) . . ?
C9 N2 Co1 113.3(4) . . ?
C11 N1 C15 117.3(5) . . ?
C11 N1 Co2 131.2(4) . . ?
C15 N1 Co2 110.2(4) . . ?
C16 N10 C17 124.9(5) . . ?
C16 N10 Co2 116.3(4) . . ?
C17 N10 Co2 115.1(4) . . ?
C16' N7 C17' 124.0(5) . . ?
C16' N7 Co2 117.4(4) . . ?
C17' N7 Co2 114.9(4) . . ?
C11' N6 C15' 117.6(5) . . ?
C11' N6 Co2 130.9(4) . . ?
C15' N6 Co2 110.1(4) . . ?
C10A N2A C9A 122.5(5) . . ?
C10A N2A Co1A 124.4(4) . . ?
C9A N2A Co1A 112.8(4) . . ?
C25' N8 C21' 119.6(5) . . ?
C25' N8 Co2 128.7(4) . . ?
C21' N8 Co2 111.7(4) . . ?
C16A N9A C17A 123.9(5) . . ?
C16A N9A Co2A 117.0(4) . . ?
C17A N9A Co2A 115.7(4) . . ?
C10' N5 C9' 122.7(5) . . ?
C10' N5 Co1 123.4(4) . . ?
C9' N5 Co1 113.5(4) . . ?
C25A N10A C21A 119.0(6) . . ?
C25A N10A Co2A 129.2(5) . . ?
C21A N10A Co2A 111.7(4) . . ?
C1 N3 C5 119.2(5) . . ?
C1 N3 Co1 128.9(5) . . ?
C5 N3 Co1 111.8(4) . . ?
C11A N1A C15A 116.9(5) . . ?
C11A N1A Co2A 131.2(4) . . ?
C15A N1A Co2A 110.6(4) . . ?
10A' N4A C9A' 122.0(5) . . ?
10A' N4A Co1A 125.0(4) . . ?
C9A' N4A Co1A 112.8(4) . . ?
C25 N9 C21 119.4(5) . . ?
C25 N9 Co2 128.7(4) . . ?
C21 N9 Co2 111.9(4) . . ?
11A' N6A 15A' 117.8(6) . . ?
11A' N6A Co2A 130.2(4) . . ?
15A' N6A Co2A 109.9(4) . . ?
16A' N7A 17A' 124.2(6) . . ?
16A' N7A Co2A 117.7(4) . . ?
17A' N7A Co2A 115.0(4) . . ?
25A' N8A 21A' 118.5(6) . . ?
25A' N8A Co2A 129.1(5) . . ?
21A' N8A Co2A 112.4(4) . . ?
C1' N4 C5' 119.2(6) . . ?
C1' N4 Co1 129.8(4) . . ?
C5' N4 Co1 111.0(4) . . ?
C1A N3A C5A 118.5(6) . . ?
C1A N3A Co1A 129.7(5) . . ?
C5A N3A Co1A 111.5(4) . . ?
C1A' N5A C5A' 118.7(6) . . ?
C1A' N5A Co1A 129.6(5) . . ?
C5A' N5A Co1A 111.6(4) . . ?
N1 C11 C12 121.5(5) . . ?
N1 C11 C10 119.6(5) . . ?
C12 C11 C10 118.7(5) . . ?
C18 C17 N10 128.5(6) . . ?
C18 C17 C21 118.8(6) . . ?
N10 C17 C21 112.6(5) . . ?
N1 C15 C14 122.9(5) . . ?
N1 C15 C16 116.3(5) . . ?
C14 C15 C16 120.8(5) . . ?
N9 C21 C22 122.2(6) . . ?
N9 C21 C17 116.8(5) . . ?
C22 C21 C17 121.0(6) . . ?
O1 C16' N7 128.0(6) . . ?
O1 C16' C15' 121.4(5) . . ?
N7 C16' C15' 110.6(5) . . ?
O3 C16 N10 127.5(6) . . ?
O3 C16 C15 122.0(5) . . ?
N10 C16 C15 110.5(5) . . ?
O4 C10 N2 130.2(6) . . ?
O4 C10 C11 119.2(5) . . ?
N2 C10 C11 110.4(5) . . ?
O2 C10' N5 129.6(6) . . ?
O2 C10' C11' 119.7(5) . . ?
N5 C10' C11' 110.7(5) . . ?
N6 C15' C14' 122.9(6) . . ?
N6 C15' C16' 115.3(5) . . ?
C14' C15' C16' 121.8(6) . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H9AA 119.9 . . ?
C7 C8 H9AA 119.9 . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 H0BA 119.6 . . ?
C13 C14 H0BA 119.6 . . ?
C8' C9' N5 127.5(6) . . ?
C8' C9' C5' 117.9(6) . . ?
N5 C9' C5' 114.6(5) . . ?
C8 C9 N2 127.4(6) . . ?
C8 C9 C5 118.2(5) . . ?
N2 C9 C5 114.3(5) . . ?
N6 C11' C12' 121.6(6) . . ?
N6 C11' C10' 120.0(5) . . ?
C12' C11' C10' 118.4(5) . . ?
N8 C21' C17' 116.7(5) . . ?
N8 C21' C22' 121.3(6) . . ?
C17' C21' C22' 121.9(6) . . ?
O2A C10A N2A 129.3(6) . . ?
O2A C10A C11A 119.9(6) . . ?
N2A C10A C11A 110.6(5) . . ?
C18' C17' N7 128.2(6) . . ?
C18' C17' C21' 118.8(6) . . ?
N7 C17' C21' 113.0(5) . . ?
N3 C5 C4 121.3(6) . . ?
N3 C5 C9 117.6(5) . . ?
C4 C5 C9 121.0(6) . . ?
N6A 11A' 12A' 120.7(6) . . ?
N6A 11A' 10A' 120.1(6) . . ?
12A' 11A' 10A' 119.2(6) . . ?
C12 C13 C14 114.7(5) . . ?
C12 C13 C26 123.0(6) . . ?
C14 C13 C26 122.3(6) . . ?
N8 C25' C24' 121.6(6) . . ?
C15A C14A C13A 120.2(6) . . ?
C15A C14A H1CA 119.9 . . ?
C13A C14A H1CA 119.9 . . ?
C13 C12 C11 122.5(6) . . ?
C13 C12 H2CA 118.7 . . ?
C11 C12 H2CA 118.7 . . ?
O1A C16A N9A 128.2(6) . . ?
O1A C16A C15A 121.4(6) . . ?
N9A C16A C15A 110.4(5) . . ?
13A' 12A' 11A' 121.1(6) . . ?
13A' 12A' H4CA 119.4 . . ?
11A' 12A' H4CA 119.4 . . ?
O4A 10A' N4A 129.8(6) . . ?
O4A 10A' 11A' 118.7(6) . . ?
N4A 10A' 11A' 111.3(5) . . ?
18A' 17A' N7A 128.4(6) . . ?
18A' 17A' 21A' 119.1(6) . . ?
N7A 17A' 21A' 112.6(6) . . ?
N1A C15A C14A 123.4(5) . . ?
N1A C15A C16A 115.2(5) . . ?
C14A C15A C16A 121.3(6) . . ?
N5A C5A' C4A' 121.2(6) . . ?
N5A C5A' C9A' 117.6(6) . . ?
C4A' C5A' C9A' 121.1(6) . . ?
N1A C11A C12A 121.7(5) . . ?
N1A C11A C10A 119.5(5) . . ?
C12A C11A C10A 118.6(5) . . ?
C8A' C9A' N4A 127.8(6) . . ?
C8A' C9A' C5A' 117.6(6) . . ?
N4A C9A' C5A' 114.6(5) . . ?
N10A C21A C17A 117.0(6) . . ?
N10A C21A C22A 122.4(6) . . ?
C17A C21A C22A 120.5(6) . . ?
N4 C1' C2' 123.4(6) . . ?
N4 C1' H2DA 118.3 . . ?
C2' C1' H2DA 118.3 . . ?
N3A C1A C2A 122.4(7) . . ?
N3A C1A H3DA 118.8 . . ?
C2A C1A H3DA 118.8 . . ?
C90 Cl92 Cl92 165.4(10) . 2_677 ?
N4 C5' C4' 120.8(6) . . ?
N4 C5' C9' 117.9(5) . . ?
C4' C5' C9' 121.3(6) . . ?
N6A 15A' 14A' 123.3(6) . . ?
N6A 15A' 16A' 115.9(6) . . ?
14A' 15A' 16A' 120.7(6) . . ?
C14A C13A C12A 115.9(6) . . ?
C14A C13A C26A 122.2(6) . . ?
C12A C13A C26A 121.8(6) . . ?
C8A C9A N2A 127.1(6) . . ?
C8A C9A C5A 117.9(6) . . ?
N2A C9A C5A 114.8(6) . . ?
N9 C25 C24 122.6(6) . . ?
N9 C25 H9DA 118.7 . . ?
C24 C25 H9DA 118.7 . . ?
C18A C17A N9A 127.8(6) . . ?
C18A C17A C21A 120.0(6) . . ?
N9A C17A C21A 112.1(5) . . ?
C11' C12' C13' 121.3(6) . . ?
C11' C12' H1EA 119.4 . . ?
C13' C12' H1EA 119.4 . . ?
C3 C4 C6 124.1(6) . . ?
C3 C4 C5 117.1(6) . . ?
C6 C4 C5 118.7(6) . . ?
C23' C22' C21' 118.6(6) . . ?
C23' C22' C20' 123.5(6) . . ?
C21' C22' C20' 117.9(6) . . ?
C20' C19' C18' 122.5(6) . . ?
C20' C19' H4EA 118.7 . . ?
C18' C19' H4EA 118.7 . . ?
N10A C25A C24A 121.9(6) . . ?
N10A C25A H5EA 119.0 . . ?
C24A C25A H5EA 119.0 . . ?
C17 C18 C19 119.4(7) . . ?
C17 C18 H6EA 120.3 . . ?
C19 C18 H6EA 120.3 . . ?
N8A 21A' 17A' 116.4(6) . . ?
N8A 21A' 22A' 121.5(6) . . ?
17A' 21A' 22A' 122.1(6) . . ?
N3A C5A C4A 121.8(6) . . ?
N3A C5A C9A 117.2(6) . . ?
C4A C5A C9A 121.0(6) . . ?
C23' C24' C25' 120.1(6) . . ?
C23' C24' H9EA 119.9 . . ?
C25' C24' H9EA 119.9 . . ?
C21 C22 C20 118.9(6) . . ?
C21 C22 C23 117.2(6) . . ?
C20 C22 C23 123.9(6) . . ?
C7 C6 C4 119.8(6) . . ?
C7 C6 H1FA 120.1 . . ?
C4 C6 H1FA 120.1 . . ?
C13' C26' C27' 111.5(6) . . ?
C13' C26' C29' 110.9(6) . . ?
C27' C26' C29' 109.1(6) . . ?
C13' C26' C28' 106.4(5) . . ?
C27' C26' C28' 109.6(6) . . ?
C29' C26' C28' 109.3(6) . . ?
C14' C13' C12' 115.3(6) . . ?
C14' C13' C26' 121.5(6) . . ?
C12' C13' C26' 123.2(6) . . ?
O3A 16A' N7A 127.1(6) . . ?
O3A 16A' 15A' 122.3(6) . . ?
N7A 16A' 15A' 110.5(5) . . ?
C17' C18' C19' 119.3(6) . . ?
C17' C18' H5FA 120.4 . . ?
C19' C18' H5FA 120.4 . . ?
C9' C8' C7' 120.6(6) . . ?
C9' C8' H6FA 119.7 . . ?
C7' C8' H6FA 119.7 . . ?
C15' C14' C13' 120.8(6) . . ?
C15' C14' H7FA 119.6 . . ?
C13' C14' H7FA 119.6 . . ?
C3' C2' C1' 118.3(6) . . ?
C3' C2' H8FA 120.9 . . ?
C1' C2' H8FA 120.9 . . ?
N3 C1 C2 122.4(7) . . ?
N3 C1 H9FA 118.8 . . ?
C2 C1 H9FA 118.8 . . ?
C23 C24 C25 119.3(7) . . ?
C23 C24 H0GA 120.4 . . ?
C25 C24 H0GA 120.4 . . ?
C6' C7' C8' 122.3(6) . . ?
C6' C7' H1GA 118.9 . . ?
C8' C7' H1GA 118.9 . . ?
C20A C22A C23A 125.0(6) . . ?
C20A C22A C21A 118.2(6) . . ?
C23A C22A C21A 116.8(6) . . ?
C24' C23' C22' 118.8(6) . . ?
C24' C23' H3GA 120.6 . . ?
C22' C23' H3GA 120.6 . . ?
C13 C26 C27 111.4(5) . . ?
C13 C26 C28 111.0(5) . . ?
C27 C26 C28 108.8(6) . . ?
C13 C26 C29 107.6(5) . . ?
C27 C26 C29 109.8(6) . . ?
C28 C26 C29 108.2(6) . . ?
C9A C8A C7A 120.8(7) . . ?
C9A C8A H5GA 119.6 . . ?
C7A C8A H5GA 119.6 . . ?
C19' C20' C22' 119.4(6) . . ?
C19' C20' H6GA 120.3 . . ?
C22' C20' H6GA 120.3 . . ?
C3' C4' C6' 123.4(6) . . ?
C3' C4' C5' 117.9(6) . . ?
C6' C4' C5' 118.7(6) . . ?
C11A C12A C13A 121.3(6) . . ?
C11A C12A H8GA 119.3 . . ?
C13A C12A H8GA 119.3 . . ?
C24 C23 C22 119.3(6) . . ?
C24 C23 H9GA 120.4 . . ?
C22 C23 H9GA 120.4 . . ?
20A' 19A' 18A' 122.7(7) . . ?
20A' 19A' H0HA 118.6 . . ?
18A' 19A' H0HA 118.6 . . ?
17A' 18A' 19A' 119.0(7) . . ?
17A' 18A' H1HA 120.5 . . ?
19A' 18A' H1HA 120.5 . . ?
C19 C20 C22 119.4(6) . . ?
C19 C20 H2HA 120.3 . . ?
C22 C20 H2HA 120.3 . . ?
N8A 25A' 24A' 121.9(7) . . ?
N8A 25A' H3HA 119.0 . . ?
24A' 25A' H3HA 119.0 . . ?
23A' 22A' 21A' 118.1(6) . . ?
23A' 22A' 20A' 124.1(7) . . ?
21A' 22A' 20A' 117.7(7) . . ?
C19A C20A C22A 120.4(6) . . ?
C19A C20A H5HA 119.8 . . ?
C22A C20A H5HA 119.8 . . ?
N5A C1A' C2A' 123.0(7) . . ?
N5A C1A' H6HA 118.5 . . ?
C2A' C1A' H6HA 118.5 . . ?
C20 C19 C18 122.5(6) . . ?
C20 C19 H7HA 118.8 . . ?
C18 C19 H7HA 118.8 . . ?
C6 C7 C8 122.0(6) . . ?
C6 C7 H8HA 119.0 . . ?
C8 C7 H8HA 119.0 . . ?
28A' 26A' 29A' 110.6(8) . . ?
28A' 26A' 13A' 109.8(7) . . ?
29A' 26A' 13A' 110.6(6) . . ?
28A' 26A' C4LA 109.7(8) . . ?
29A' 26A' C4LA 107.0(7) . . ?
13A' 26A' C4LA 109.1(6) . . ?
19A' 20A' 22A' 119.5(7) . . ?
19A' 20A' H0IA 120.2 . . ?
22A' 20A' H0IA 120.2 . . ?
C23A C24A C25A 120.0(7) . . ?
C23A C24A H1IA 120.0 . . ?
C25A C24A H1IA 120.0 . . ?
15A' 14A' 13A' 119.6(6) . . ?
15A' 14A' H2IA 120.2 . . ?
13A' 14A' H2IA 120.2 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H3IA 120.3 . . ?
C1 C2 H3IA 120.3 . . ?
C9A' C8A' C7A' 121.1(7) . . ?
C9A' C8A' H4IA 119.5 . . ?
C7A' C8A' H4IA 119.5 . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H5IA 119.8 . . ?
C4 C3 H5IA 119.8 . . ?
C2' C3' C4' 120.5(6) . . ?
C2' C3' H6IA 119.8 . . ?
C4' C3' H6IA 119.8 . . ?
C6A' C7A' C8A' 122.2(7) . . ?
C6A' C7A' H7IA 118.9 . . ?
C8A' C7A' H7IA 118.9 . . ?
C3A' C4A' C6A' 124.1(7) . . ?
C3A' C4A' C5A' 117.2(6) . . ?
C6A' C4A' C5A' 118.7(6) . . ?
C3A C4A C5A 117.3(6) . . ?
C3A C4A C6A 124.1(7) . . ?
C5A C4A C6A 118.6(7) . . ?
C7' C6' C4' 119.3(6) . . ?
C7' C6' H0JA 120.4 . . ?
C4' C6' H0JA 120.4 . . ?
C24A C23A C22A 119.8(6) . . ?
C24A C23A H1JA 120.1 . . ?
C22A C23A H1JA 120.1 . . ?
C7A' C6A' C4A' 119.1(7) . . ?
C7A' C6A' H2JA 120.4 . . ?
C4A' C6A' H2JA 120.4 . . ?
C17A C18A C19A 118.4(6) . . ?
C17A C18A H3JA 120.8 . . ?
C19A C18A H3JA 120.8 . . ?
C20A C19A C18A 122.4(6) . . ?
C20A C19A H4JA 118.8 . . ?
C18A C19A H4JA 118.8 . . ?
C6A C7A C8A 121.7(7) . . ?
C6A C7A H5JA 119.1 . . ?
C8A C7A H5JA 119.1 . . ?
12A' 13A' 14A' 116.6(6) . . ?
12A' 13A' 26A' 123.9(7) . . ?
14A' 13A' 26A' 119.5(6) . . ?
C2A C3A C4A 120.7(7) . . ?
C2A C3A H7JA 119.6 . . ?
C4A C3A H7JA 119.6 . . ?
C26 C28 H8J1 109.5 . . ?
C26 C28 H8J2 109.5 . . ?
H8J1 C28 H8J2 109.5 . . ?
C26 C28 H8J3 109.5 . . ?
H8J1 C28 H8J3 109.5 . . ?
H8J2 C28 H8J3 109.5 . . ?
Cl4A C9JA Cl3A 111.0(4) . . ?
Cl4A C9JA H9J1 109.4 . . ?
Cl3A C9JA H9J1 109.4 . . ?
Cl4A C9JA H9J2 109.4 . . ?
Cl3A C9JA H9J2 109.4 . . ?
H9J1 C9JA H9J2 108.0 . . ?
24A' 23A' 22A' 118.9(7) . . ?
24A' 23A' H0KA 120.6 . . ?
22A' 23A' H0KA 120.6 . . ?
C82 O80 C81 112.3(10) . . ?
C28A C26A C27A 108.1(7) . . ?
C28A C26A C13A 111.8(6) . . ?
C27A C26A C13A 106.3(6) . . ?
C28A C26A C29A 109.8(7) . . ?
C27A C26A C29A 108.0(7) . . ?
C13A C26A C29A 112.6(6) . . ?
C26 C27 H3K1 109.5 . . ?
C26 C27 H3K2 109.5 . . ?
H3K1 C27 H3K2 109.5 . . ?
C26 C27 H3K3 109.5 . . ?
H3K1 C27 H3K3 109.5 . . ?
H3K2 C27 H3K3 109.5 . . ?
C26' C28' H4K1 109.5 . . ?
C26' C28' H4K2 109.5 . . ?
H4K1 C28' H4K2 109.5 . . ?
C26' C28' H4K3 109.5 . . ?
H4K1 C28' H4K3 109.5 . . ?
H4K2 C28' H4K3 109.5 . . ?
C7A C6A C4A 120.0(7) . . ?
C7A C6A H5KA 120.0 . . ?
C4A C6A H5KA 120.0 . . ?
C26' C29' H6K1 109.5 . . ?
C26' C29' H6K2 109.5 . . ?
H6K1 C29' H6K2 109.5 . . ?
C26' C29' H6K3 109.5 . . ?
H6K1 C29' H6K3 109.5 . . ?
H6K2 C29' H6K3 109.5 . . ?
C2A' C3A' C4A' 120.6(7) . . ?
C2A' C3A' H7KA 119.7 . . ?
C4A' C3A' H7KA 119.7 . . ?
C26 C29 H8K1 109.5 . . ?
C26 C29 H8K2 109.5 . . ?
H8K1 C29 H8K2 109.5 . . ?
C26 C29 H8K3 109.5 . . ?
H8K1 C29 H8K3 109.5 . . ?
H8K2 C29 H8K3 109.5 . . ?
23A' 24A' 25A' 121.0(7) . . ?
23A' 24A' H9KA 119.5 . . ?
25A' 24A' H9KA 119.5 . . ?
C3A C2A C1A 119.1(7) . . ?
C3A C2A H0LA 120.4 . . ?
C1A C2A H0LA 120.4 . . ?
C3A' C2A' C1A' 119.3(7) . . ?
C3A' C2A' H1LA 120.4 . . ?
C1A' C2A' H1LA 120.4 . . ?
H70B O70 H70A 153(8) . . ?
C26' C27' H2L1 109.5 . . ?
C26' C27' H2L2 109.5 . . ?
H2L1 C27' H2L2 109.5 . . ?
C26' C27' H2L3 109.5 . . ?
H2L1 C27' H2L3 109.5 . . ?
H2L2 C27' H2L3 109.5 . . ?
C51 O50 C52 123.9(15) . . ?
26A' C4LA H4L1 109.5 . . ?
26A' C4LA H4L2 109.5 . . ?
H4L1 C4LA H4L2 109.5 . . ?
26A' C4LA H4L3 109.5 . . ?
H4L1 C4LA H4L3 109.5 . . ?
H4L2 C4LA H4L3 109.5 . . ?
C26A C28A H5L1 109.5 . . ?
C26A C28A H5L2 109.5 . . ?
H5L1 C28A H5L2 109.5 . . ?
C26A C28A H5L3 109.5 . . ?
H5L1 C28A H5L3 109.5 . . ?
H5L2 C28A H5L3 109.5 . . ?
C26A C27A H6L1 109.5 . . ?
C26A C27A H6L2 109.5 . . ?
H6L1 C27A H6L2 109.5 . . ?
C26A C27A H6L3 109.5 . . ?
H6L1 C27A H6L3 109.5 . . ?
H6L2 C27A H6L3 109.5 . . ?
Cl40 C40 Cl41 110.7(5) . . ?
Cl40 C40 H7L1 109.5 . . ?
Cl41 C40 H7L1 109.5 . . ?
Cl40 C40 H7L2 109.5 . . ?
Cl41 C40 H7L2 109.5 . . ?
H7L1 C40 H7L2 108.1 . . ?
C26A C29A H8L1 109.5 . . ?
C26A C29A H8L2 109.5 . . ?
H8L1 C29A H8L2 109.5 . . ?
C26A C29A H8L3 109.5 . . ?
H8L1 C29A H8L3 109.5 . . ?
H8L2 C29A H8L3 109.5 . . ?
26A' 29A' H9L1 109.5 . . ?
26A' 29A' H9L2 109.5 . . ?
H9L1 29A' H9L2 109.5 . . ?
26A' 29A' H9L3 109.5 . . ?
H9L1 29A' H9L3 109.5 . . ?
H9L2 29A' H9L3 109.5 . . ?
Cl60 C60 Cl61 112.0(6) . . ?
Cl60 C60 H0M1 109.2 . . ?
Cl61 C60 H0M1 109.2 . . ?
Cl60 C60 H0M2 109.2 . . ?
Cl61 C60 H0M2 109.2 . . ?
H0M1 C60 H0M2 107.9 . . ?
C52 C53 H1M1 109.5 . . ?
C52 C53 H1M2 109.5 . . ?
H1M1 C53 H1M2 109.5 . . ?
C52 C53 H1M3 109.5 . . ?
H1M1 C53 H1M3 109.5 . . ?
H1M2 C53 H1M3 109.5 . . ?
26A' 28A' 27A' 109.5 . . ?
26A' 28A' H2M2 109.5 . . ?
27A' 28A' H2M2 109.5 . . ?
26A' 28A' H2M3 109.5 . . ?
27A' 28A' H2M3 109.5 . . ?
H2M2 28A' H2M3 109.5 . . ?
C82 C83 H01A 109.5 . . ?
C82 C83 H01B 109.5 . . ?
H01A C83 H01B 109.5 . . ?
C82 C83 H01C 109.5 . . ?
H01A C83 H01C 109.5 . . ?
H01B C83 H01C 109.5 . . ?
C83 C82 O80 105.6(11) . . ?
C83 C82 H4M1 110.6 . . ?
O80 C82 H4M1 110.6 . . ?
C83 C82 H4M2 110.6 . . ?
O80 C82 H4M2 110.6 . . ?
H4M1 C82 H4M2 108.7 . . ?
C51 C50 H02A 109.5 . . ?
C51 C50 H02B 109.5 . . ?
H02A C50 H02B 109.5 . . ?
C51 C50 H02C 109.5 . . ?
H02A C50 H02C 109.5 . . ?
H02B C50 H02C 109.5 . . ?
O50 C52 C53 116.0(13) . . ?
O50 C52 H52A 108.3 . . ?
C53 C52 H52A 108.3 . . ?
O50 C52 H52B 108.3 . . ?
C53 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C81 C80 H0A 109.5 . . ?
C81 C80 H0B 109.5 . . ?
H0A C80 H0B 109.5 . . ?
C81 C80 H0C 109.5 . . ?
H0A C80 H0C 109.5 . . ?
H0B C80 H0C 109.5 . . ?
O80 C81 C80 104.4(12) . . ?
O80 C81 H1A 110.9 . . ?
C80 C81 H1A 110.9 . . ?
O80 C81 H1B 110.9 . . ?
C80 C81 H1B 110.9 . . ?
H1A C81 H1B 108.9 . . ?
Cl91 C90 Cl92 112.2(14) . . ?
Cl91 C90 H90A 109.2 . . ?
Cl92 C90 H90A 109.2 . . ?
Cl91 C90 H90B 109.2 . . ?
Cl92 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
O50 C51 C50 114.7(17) . . ?
O50 C51 H51A 108.6 . . ?
C50 C51 H51A 108.6 . . ?
O50 C51 H51B 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N9 Co2 N7 C16' 68.7(5) . . . . ?
N8 Co2 N7 C16' 157.1(5) . . . . ?
N1 Co2 N7 C16' -116.2(4) . . . . ?
N6 Co2 N7 C16' -17.5(4) . . . . ?
N9 Co2 N7 C17' -90.7(4) . . . . ?
N8 Co2 N7 C17' -2.3(4) . . . . ?
N1 Co2 N7 C17' 84.4(4) . . . . ?
N6 Co2 N7 C17' -176.9(4) . . . . ?
N8A Co2A N9A C16A 69.0(5) . . . . ?
N10A Co2A N9A C16A 158.7(5) . . . . ?
N1A Co2A N9A C16A -17.9(5) . . . . ?
N6A Co2A N9A C16A -116.5(5) . . . . ?
N8A Co2A N9A C17A -90.8(5) . . . . ?
N10A Co2A N9A C17A -1.1(4) . . . . ?
N1A Co2A N9A C17A -177.7(5) . . . . ?
N6A Co2A N9A C17A 83.6(5) . . . . ?
C15 N1 C11 C12 6.8(8) . . . . ?
Co2 N1 C11 C12 -158.7(5) . . . . ?
C15 N1 C11 C10 -168.9(5) . . . . ?
Co2 N1 C11 C10 25.6(8) . . . . ?
C16 N10 C17 C18 20.0(10) . . . . ?
Co2 N10 C17 C18 177.7(5) . . . . ?
C16 N10 C17 C21 -158.1(6) . . . . ?
Co2 N10 C17 C21 -0.5(6) . . . . ?
C11 N1 C15 C14 -4.2(9) . . . . ?
Co2 N1 C15 C14 164.3(5) . . . . ?
C11 N1 C15 C16 176.9(5) . . . . ?
Co2 N1 C15 C16 -14.6(6) . . . . ?
C25 N9 C21 C22 -0.8(9) . . . . ?
Co2 N9 C21 C22 178.4(5) . . . . ?
C25 N9 C21 C17 178.0(6) . . . . ?
Co2 N9 C21 C17 -2.9(6) . . . . ?
C18 C17 C21 N9 -176.1(5) . . . . ?
N10 C17 C21 N9 2.3(8) . . . . ?
C18 C17 C21 C22 2.7(9) . . . . ?
N10 C17 C21 C22 -179.0(5) . . . . ?
C17' N7 C16' O1 -8.4(10) . . . . ?
Co2 N7 C16' O1 -165.8(5) . . . . ?
C17' N7 C16' C15' 169.3(5) . . . . ?
Co2 N7 C16' C15' 11.9(6) . . . . ?
C17 N10 C16 O3 -6.7(10) . . . . ?
Co2 N10 C16 O3 -164.1(5) . . . . ?
C17 N10 C16 C15 170.5(5) . . . . ?
Co2 N10 C16 C15 13.1(6) . . . . ?
N1 C15 C16 O3 179.2(6) . . . . ?
C14 C15 C16 O3 0.3(9) . . . . ?
N1 C15 C16 N10 1.8(7) . . . . ?
C14 C15 C16 N10 -177.1(6) . . . . ?
C9 N2 C10 O4 9.3(10) . . . . ?
Co1 N2 C10 O4 -165.4(5) . . . . ?
C9 N2 C10 C11 -175.9(5) . . . . ?
Co1 N2 C10 C11 9.5(7) . . . . ?
N1 C11 C10 O4 -120.8(6) . . . . ?
C12 C11 C10 O4 63.4(8) . . . . ?
N1 C11 C10 N2 63.7(7) . . . . ?
C12 C11 C10 N2 -112.1(6) . . . . ?
C9' N5 C10' O2 5.5(10) . . . . ?
Co1 N5 C10' O2 -166.9(5) . . . . ?
C9' N5 C10' C11' -176.5(5) . . . . ?
Co1 N5 C10' C11' 11.1(7) . . . . ?
C11' N6 C15' C14' -5.9(9) . . . . ?
Co2 N6 C15' C14' 162.2(5) . . . . ?
C11' N6 C15' C16' 174.1(5) . . . . ?
Co2 N6 C15' C16' -17.8(6) . . . . ?
O1 C16' C15' N6 -177.2(5) . . . . ?
N7 C16' C15' N6 4.9(7) . . . . ?
O1 C16' C15' C14' 2.9(9) . . . . ?
N7 C16' C15' C14' -175.0(6) . . . . ?
N1 C15 C14 C13 -1.7(10) . . . . ?
C16 C15 C14 C13 177.2(6) . . . . ?
C10' N5 C9' C8' 13.0(10) . . . . ?
Co1 N5 C9' C8' -173.9(5) . . . . ?
C10' N5 C9' C5' -170.6(5) . . . . ?
Co1 N5 C9' C5' 2.5(6) . . . . ?
C7 C8 C9 N2 174.7(6) . . . . ?
C7 C8 C9 C5 -1.1(9) . . . . ?
C10 N2 C9 C8 8.8(9) . . . . ?
Co1 N2 C9 C8 -176.0(5) . . . . ?
C10 N2 C9 C5 -175.3(5) . . . . ?
Co1 N2 C9 C5 0.0(6) . . . . ?
C15' N6 C11' C12' 6.8(8) . . . . ?
Co2 N6 C11' C12' -158.3(5) . . . . ?
C15' N6 C11' C10' -170.9(5) . . . . ?
Co2 N6 C11' C10' 24.0(8) . . . . ?
O2 C10' C11' N6 -117.7(6) . . . . ?
N5 C10' C11' N6 64.1(7) . . . . ?
O2 C10' C11' C12' 64.6(8) . . . . ?
N5 C10' C11' C12' -113.7(6) . . . . ?
C25' N8 C21' C17' 178.1(5) . . . . ?
Co2 N8 C21' C17' -0.8(7) . . . . ?
C25' N8 C21' C22' -0.4(9) . . . . ?
Co2 N8 C21' C22' -179.3(5) . . . . ?
C9A N2A C10A O2A 7.3(10) . . . . ?
Co1A N2A C10A O2A -165.9(5) . . . . ?
C9A N2A C10A C11A -177.6(5) . . . . ?
Co1A N2A C10A C11A 9.2(7) . . . . ?
C16' N7 C17' C18' 24.7(10) . . . . ?
Co2 N7 C17' C18' -177.4(5) . . . . ?
C16' N7 C17' C21' -155.4(6) . . . . ?
Co2 N7 C17' C21' 2.5(6) . . . . ?
N8 C21' C17' C18' 178.9(5) . . . . ?
C22' C21' C17' C18' -2.7(9) . . . . ?
N8 C21' C17' N7 -1.0(8) . . . . ?
C22' C21' C17' N7 177.4(5) . . . . ?
C1 N3 C5 C4 0.9(9) . . . . ?
Co1 N3 C5 C4 177.0(5) . . . . ?
C1 N3 C5 C9 -176.6(6) . . . . ?
Co1 N3 C5 C9 -0.5(7) . . . . ?
C8 C9 C5 N3 176.7(5) . . . . ?
N2 C9 C5 N3 0.4(8) . . . . ?
C8 C9 C5 C4 -0.8(9) . . . . ?
N2 C9 C5 C4 -177.1(5) . . . . ?
15A' N6A 11A' 12A' 8.0(8) . . . . ?
Co2A N6A 11A' 12A' -153.6(5) . . . . ?
15A' N6A 11A' 10A' -169.7(5) . . . . ?
Co2A N6A 11A' 10A' 28.8(8) . . . . ?
C15 C14 C13 C12 4.6(9) . . . . ?
C15 C14 C13 C26 -173.9(6) . . . . ?
C21' N8 C25' C24' 1.7(9) . . . . ?
Co2 N8 C25' C24' -179.6(5) . . . . ?
C14 C13 C12 C11 -2.0(9) . . . . ?
C26 C13 C12 C11 176.5(6) . . . . ?
N1 C11 C12 C13 -3.9(9) . . . . ?
C10 C11 C12 C13 171.9(6) . . . . ?
C17A N9A C16A O1A -7.5(11) . . . . ?
Co2A N9A C16A O1A -165.6(6) . . . . ?
C17A N9A C16A C15A 171.1(5) . . . . ?
Co2A N9A C16A C15A 13.0(7) . . . . ?
N6A 11A' 12A' 13A' -1.8(9) . . . . ?
10A' 11A' 12A' 13A' 175.8(6) . . . . ?
C9A' N4A 10A' O4A 10.4(10) . . . . ?
Co1A N4A 10A' O4A -164.6(5) . . . . ?
C9A' N4A 10A' 11A' -173.0(5) . . . . ?
Co1A N4A 10A' 11A' 11.9(7) . . . . ?
N6A 11A' 10A' O4A -123.5(7) . . . . ?
12A' 11A' 10A' O4A 58.9(8) . . . . ?
N6A 11A' 10A' N4A 59.5(7) . . . . ?
12A' 11A' 10A' N4A -118.1(6) . . . . ?
16A' N7A 17A' 18A' 19.9(10) . . . . ?
Co2A N7A 17A' 18A' 179.5(6) . . . . ?
16A' N7A 17A' 21A' -159.6(6) . . . . ?
Co2A N7A 17A' 21A' -0.1(7) . . . . ?
C11A N1A C15A C14A -6.5(9) . . . . ?
Co2A N1A C15A C14A 161.6(5) . . . . ?
C11A N1A C15A C16A 175.5(5) . . . . ?
Co2A N1A C15A C16A -16.4(7) . . . . ?
C13A C14A C15A N1A 0.4(10) . . . . ?
C13A C14A C15A C16A 178.2(6) . . . . ?
O1A C16A C15A N1A -178.2(6) . . . . ?
N9A C16A C15A N1A 3.1(8) . . . . ?
O1A C16A C15A C14A 3.8(10) . . . . ?
N9A C16A C15A C14A -174.9(6) . . . . ?
C1A' N5A C5A' C4A' 1.1(10) . . . . ?
Co1A N5A C5A' C4A' 177.4(5) . . . . ?
C1A' N5A C5A' C9A' -178.1(6) . . . . ?
Co1A N5A C5A' C9A' -1.8(7) . . . . ?
C15A N1A C11A C12A 6.6(9) . . . . ?
Co2A N1A C11A C12A -158.6(5) . . . . ?
C15A N1A C11A C10A -169.0(5) . . . . ?
Co2A N1A C11A C10A 25.8(8) . . . . ?
O2A C10A C11A N1A -121.0(6) . . . . ?
N2A C10A C11A N1A 63.3(7) . . . . ?
O2A C10A C11A C12A 63.2(8) . . . . ?
N2A C10A C11A C12A -112.4(6) . . . . ?
10A' N4A C9A' C8A' 8.4(10) . . . . ?
Co1A N4A C9A' C8A' -176.0(6) . . . . ?
10A' N4A C9A' C5A' -174.9(6) . . . . ?
Co1A N4A C9A' C5A' 0.8(7) . . . . ?
N5A C5A' C9A' C8A' 177.8(6) . . . . ?
C4A' C5A' C9A' C8A' -1.4(9) . . . . ?
N5A C5A' C9A' N4A 0.7(8) . . . . ?
C4A' C5A' C9A' N4A -178.5(6) . . . . ?
C25A N10A C21A C17A -178.4(6) . . . . ?
Co2A N10A C21A C17A -0.7(7) . . . . ?
C25A N10A C21A C22A 1.3(10) . . . . ?
Co2A N10A C21A C22A 179.0(5) . . . . ?
C5' N4 C1' C2' 0.6(10) . . . . ?
Co1 N4 C1' C2' -175.4(5) . . . . ?
C5A N3A C1A C2A -1.0(10) . . . . ?
Co1A N3A C1A C2A -175.1(5) . . . . ?
C1' N4 C5' C4' -2.2(9) . . . . ?
Co1 N4 C5' C4' 174.6(5) . . . . ?
C1' N4 C5' C9' 177.8(6) . . . . ?
Co1 N4 C5' C9' -5.5(7) . . . . ?
C8' C9' C5' N4 178.9(5) . . . . ?
N5 C9' C5' N4 2.1(8) . . . . ?
C8' C9' C5' C4' -1.1(9) . . . . ?
N5 C9' C5' C4' -177.9(5) . . . . ?
11A' N6A 15A' 14A' -5.9(9) . . . . ?
Co2A N6A 15A' 14A' 159.2(5) . . . . ?
11A' N6A 15A' 16A' 177.4(5) . . . . ?
Co2A N6A 15A' 16A' -17.5(6) . . . . ?
C15A C14A C13A C12A 5.5(9) . . . . ?
C15A C14A C13A C26A -170.6(6) . . . . ?
C10A N2A C9A C8A 14.5(10) . . . . ?
Co1A N2A C9A C8A -171.6(5) . . . . ?
C10A N2A C9A C5A -170.1(6) . . . . ?
Co1A N2A C9A C5A 3.7(7) . . . . ?
C21 N9 C25 C24 1.7(9) . . . . ?
Co2 N9 C25 C24 -177.3(5) . . . . ?
C16A N9A C17A C18A 21.0(10) . . . . ?
Co2A N9A C17A C18A 179.3(5) . . . . ?
C16A N9A C17A C21A -157.2(6) . . . . ?
Co2A N9A C17A C21A 1.0(7) . . . . ?
N10A C21A C17A C18A -178.6(6) . . . . ?
C22A C21A C17A C18A 1.7(10) . . . . ?
N10A C21A C17A N9A -0.2(8) . . . . ?
C22A C21A C17A N9A -179.9(6) . . . . ?
N6 C11' C12' C13' -1.2(9) . . . . ?
C10' C11' C12' C13' 176.5(6) . . . . ?
N3 C5 C4 C3 0.3(9) . . . . ?
C9 C5 C4 C3 177.7(6) . . . . ?
N3 C5 C4 C6 -175.7(6) . . . . ?
C9 C5 C4 C6 1.7(9) . . . . ?
N8 C21' C22' C23' -1.4(9) . . . . ?
C17' C21' C22' C23' -179.8(6) . . . . ?
N8 C21' C22' C20' -179.9(6) . . . . ?
C17' C21' C22' C20' 1.8(9) . . . . ?
C21A N10A C25A C24A 0.2(10) . . . . ?
Co2A N10A C25A C24A -177.0(5) . . . . ?
N10 C17 C18 C19 179.7(6) . . . . ?
C21 C17 C18 C19 -2.3(9) . . . . ?
25A' N8A 21A' 17A' 175.7(6) . . . . ?
Co2A N8A 21A' 17A' -4.0(7) . . . . ?
25A' N8A 21A' 22A' -2.6(10) . . . . ?
Co2A N8A 21A' 22A' 177.7(5) . . . . ?
18A' 17A' 21A' N8A -176.9(6) . . . . ?
N7A 17A' 21A' N8A 2.7(8) . . . . ?
18A' 17A' 21A' 22A' 1.4(10) . . . . ?
N7A 17A' 21A' 22A' -179.0(6) . . . . ?
C1A N3A C5A C4A -1.1(10) . . . . ?
Co1A N3A C5A C4A 174.0(5) . . . . ?
C1A N3A C5A C9A 179.0(6) . . . . ?
Co1A N3A C5A C9A -5.9(7) . . . . ?
C8A C9A C5A N3A 177.3(6) . . . . ?
N2A C9A C5A N3A 1.5(8) . . . . ?
C8A C9A C5A C4A -2.6(9) . . . . ?
N2A C9A C5A C4A -178.4(6) . . . . ?
N8 C25' C24' C23' -1.2(10) . . . . ?
N9 C21 C22 C20 177.3(6) . . . . ?
C17 C21 C22 C20 -1.4(9) . . . . ?
N9 C21 C22 C23 -0.4(9) . . . . ?
C17 C21 C22 C23 -179.1(6) . . . . ?
C3 C4 C6 C7 -176.5(6) . . . . ?
C5 C4 C6 C7 -0.8(9) . . . . ?
C11' C12' C13' C14' -5.4(9) . . . . ?
C11' C12' C13' C26' 171.3(6) . . . . ?
C27' C26' C13' C14' -165.0(6) . . . . ?
C29' C26' C13' C14' -43.2(9) . . . . ?
C28' C26' C13' C14' 75.6(8) . . . . ?
C27' C26' C13' C12' 18.5(9) . . . . ?
C29' C26' C13' C12' 140.3(7) . . . . ?
C28' C26' C13' C12' -100.9(7) . . . . ?
17A' N7A 16A' O3A -8.6(11) . . . . ?
Co2A N7A 16A' O3A -167.7(5) . . . . ?
17A' N7A 16A' 15A' 169.0(5) . . . . ?
Co2A N7A 16A' 15A' 9.9(7) . . . . ?
N6A 15A' 16A' O3A -176.3(6) . . . . ?
14A' 15A' 16A' O3A 6.9(10) . . . . ?
N6A 15A' 16A' N7A 5.9(8) . . . . ?
14A' 15A' 16A' N7A -170.8(6) . . . . ?
N7 C17' C18' C19' -178.6(6) . . . . ?
C21' C17' C18' C19' 1.5(9) . . . . ?
C20' C19' C18' C17' 0.5(10) . . . . ?
N5 C9' C8' C7' 176.0(6) . . . . ?
C5' C9' C8' C7' -0.4(9) . . . . ?
N6 C15' C14' C13' -0.8(10) . . . . ?
C16' C15' C14' C13' 179.1(6) . . . . ?
C12' C13' C14' C15' 6.3(9) . . . . ?
C26' C13' C14' C15' -170.4(6) . . . . ?
N4 C1' C2' C3' 1.3(11) . . . . ?
C5 N3 C1 C2 -1.0(10) . . . . ?
Co1 N3 C1 C2 -176.3(5) . . . . ?
N9 C25 C24 C23 -1.3(10) . . . . ?
C9' C8' C7' C6' 1.2(11) . . . . ?
N10A C21A C22A C20A 179.2(6) . . . . ?
C17A C21A C22A C20A -1.2(10) . . . . ?
N10A C21A C22A C23A -2.0(10) . . . . ?
C17A C21A C22A C23A 177.7(6) . . . . ?
C25' C24' C23' C22' -0.7(10) . . . . ?
C21' C22' C23' C24' 1.9(9) . . . . ?
C20' C22' C23' C24' -179.7(6) . . . . ?
C12 C13 C26 C27 156.2(6) . . . . ?
C14 C13 C26 C27 -25.4(9) . . . . ?
C12 C13 C26 C28 34.9(9) . . . . ?
C14 C13 C26 C28 -146.8(6) . . . . ?
C12 C13 C26 C29 -83.3(8) . . . . ?
C14 C13 C26 C29 95.0(8) . . . . ?
N2A C9A C8A C7A 175.8(6) . . . . ?
C5A C9A C8A C7A 0.6(10) . . . . ?
C18' C19' C20' C22' -1.5(10) . . . . ?
C23' C22' C20' C19' -178.0(6) . . . . ?
C21' C22' C20' C19' 0.3(9) . . . . ?
N4 C5' C4' C3' 1.9(9) . . . . ?
C9' C5' C4' C3' -178.1(6) . . . . ?
N4 C5' C4' C6' -178.2(6) . . . . ?
C9' C5' C4' C6' 1.8(9) . . . . ?
N1A C11A C12A C13A -0.6(10) . . . . ?
C10A C11A C12A C13A 175.0(6) . . . . ?
C14A C13A C12A C11A -5.5(9) . . . . ?
C26A C13A C12A C11A 170.7(6) . . . . ?
C25 C24 C23 C22 0.1(10) . . . . ?
C21 C22 C23 C24 0.8(10) . . . . ?
C20 C22 C23 C24 -176.8(7) . . . . ?
N7A 17A' 18A' 19A' 179.1(6) . . . . ?
21A' 17A' 18A' 19A' -1.4(10) . . . . ?
20A' 19A' 18A' 17A' 0.1(11) . . . . ?
C21 C22 C20 C19 -0.2(10) . . . . ?
C23 C22 C20 C19 177.3(7) . . . . ?
21A' N8A 25A' 24A' 1.4(11) . . . . ?
Co2A N8A 25A' 24A' -179.0(6) . . . . ?
N8A 21A' 22A' 23A' 1.7(10) . . . . ?
17A' 21A' 22A' 23A' -176.4(7) . . . . ?
N8A 21A' 22A' 20A' 178.2(6) . . . . ?
17A' 21A' 22A' 20A' 0.1(10) . . . . ?
C23A C22A C20A C19A -178.9(7) . . . . ?
C21A C22A C20A C19A -0.2(10) . . . . ?
C5A' N5A C1A' C2A' -2.0(12) . . . . ?
Co1A N5A C1A' C2A' -177.5(6) . . . . ?
C22 C20 C19 C18 0.6(11) . . . . ?
C17 C18 C19 C20 0.7(10) . . . . ?
C4 C6 C7 C8 -1.1(10) . . . . ?
C9 C8 C7 C6 2.0(10) . . . . ?
18A' 19A' 20A' 22A' 1.4(11) . . . . ?
23A' 22A' 20A' 19A' 174.9(8) . . . . ?
21A' 22A' 20A' 19A' -1.4(10) . . . . ?
N10A C25A C24A C23A -1.0(12) . . . . ?
N6A 15A' 14A' 13A' -2.5(10) . . . . ?
16A' 15A' 14A' 13A' 174.0(6) . . . . ?
N3 C1 C2 C3 -0.1(11) . . . . ?
N4A C9A' C8A' C7A' 176.6(7) . . . . ?
C5A' C9A' C8A' C7A' 0.0(10) . . . . ?
C1 C2 C3 C4 1.4(10) . . . . ?
C6 C4 C3 C2 174.3(6) . . . . ?
C5 C4 C3 C2 -1.4(10) . . . . ?
C1' C2' C3' C4' -1.5(11) . . . . ?
C6' C4' C3' C2' -179.9(7) . . . . ?
C5' C4' C3' C2' 0.0(10) . . . . ?
C9A' C8A' C7A' C6A' 2.0(11) . . . . ?
N5A C5A' C4A' C3A' 1.0(10) . . . . ?
C9A' C5A' C4A' C3A' -179.9(6) . . . . ?
N5A C5A' C4A' C6A' -178.2(6) . . . . ?
C9A' C5A' C4A' C6A' 0.9(10) . . . . ?
N3A C5A C4A C3A 2.4(10) . . . . ?
C9A C5A C4A C3A -177.7(6) . . . . ?
N3A C5A C4A C6A -177.2(6) . . . . ?
C9A C5A C4A C6A 2.7(10) . . . . ?
C8' C7' C6' C4' -0.5(11) . . . . ?
C3' C4' C6' C7' 178.9(7) . . . . ?
C5' C4' C6' C7' -1.0(10) . . . . ?
C25A C24A C23A C22A 0.2(11) . . . . ?
C20A C22A C23A C24A 179.9(7) . . . . ?
C21A C22A C23A C24A 1.2(10) . . . . ?
C8A' C7A' C6A' C4A' -2.5(11) . . . . ?
C3A' C4A' C6A' C7A' -178.2(7) . . . . ?
C5A' C4A' C6A' C7A' 1.0(10) . . . . ?
N9A C17A C18A C19A -179.0(6) . . . . ?
C21A C17A C18A C19A -0.9(10) . . . . ?
C22A C20A C19A C18A 1.0(11) . . . . ?
C17A C18A C19A C20A -0.4(10) . . . . ?
C9A C8A C7A C6A 1.3(11) . . . . ?
11A' 12A' 13A' 14A' -6.5(9) . . . . ?
11A' 12A' 13A' 26A' 174.5(6) . . . . ?
15A' 14A' 13A' 12A' 8.5(10) . . . . ?
15A' 14A' 13A' 26A' -172.4(6) . . . . ?
28A' 26A' 13A' 12A' 106.0(9) . . . . ?
29A' 26A' 13A' 12A' -16.3(10) . . . . ?
C4LA 26A' 13A' 12A' -133.7(8) . . . . ?
28A' 26A' 13A' 14A' -73.0(10) . . . . ?
29A' 26A' 13A' 14A' 164.7(7) . . . . ?
C4LA 26A' 13A' 14A' 47.3(9) . . . . ?
C5A C4A C3A C2A -1.6(11) . . . . ?
C6A C4A C3A C2A 178.0(7) . . . . ?
21A' 22A' 23A' 24A' 0.3(12) . . . . ?
20A' 22A' 23A' 24A' -176.0(8) . . . . ?
C14A C13A C26A C28A -38.4(9) . . . . ?
C12A C13A C26A C28A 145.7(7) . . . . ?
C14A C13A C26A C27A 79.4(8) . . . . ?
C12A C13A C26A C27A -96.5(7) . . . . ?
C14A C13A C26A C29A -162.5(7) . . . . ?
C12A C13A C26A C29A 21.5(10) . . . . ?
C8A C7A C6A C4A -1.2(12) . . . . ?
C3A C4A C6A C7A 179.6(7) . . . . ?
C5A C4A C6A C7A -0.8(11) . . . . ?
C6A' C4A' C3A' C2A' 176.9(8) . . . . ?
C5A' C4A' C3A' C2A' -2.3(11) . . . . ?
22A' 23A' 24A' 25A' -1.4(14) . . . . ?
N8A 25A' 24A' 23A' 0.6(14) . . . . ?
C4A C3A C2A C1A -0.3(12) . . . . ?
N3A C1A C2A C3A 1.7(12) . . . . ?
C4A' C3A' C2A' C1A' 1.5(13) . . . . ?
N5A C1A' C2A' C3A' 0.7(14) . . . . ?
C81 O80 C82 C83 174.9(11) . . . . ?
C51 O50 C52 C53 -172.6(15) . . . . ?
C82 O80 C81 C80 170.0(10) . . . . ?
Cl92 Cl92 C90 Cl91 97(4) 2_677 . . . ?
C52 O50 C51 C50 148.1(15) . . . . ?

_refine_diff_density_max         2.790
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.150

