# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1872745'
loop_
_audit_author_name
_audit_author_address
'Dong Luo' 'Jinan University'
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-04-02 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         
'[Co8 (C12 H11 Br N3)12 Br4],2 (C5 H11 N O) 2(C2 H6 O) 11(H2O)'
_chemical_formula_sum            'C158 H188 Br16 Co8 N38 O15'
_chemical_formula_weight         4609.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           218
_space_group_name_H-M_alt        'P -4 3 n'
_space_group_name_Hall           'P -4n 2 3'

_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   21.5387(3)
_cell_length_b                   21.5387(3)
_cell_length_c                   21.5387(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9992.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1615
_cell_measurement_theta_min      2.8990
_cell_measurement_theta_max      72.8637

_exptl_crystal_description       polyhedra
_exptl_crystal_colour            kermesinus
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             4048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    9.192
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59419
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_reflns_number            8052
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.901
_diffrn_reflns_theta_max         73.018
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_point_group_measured_fraction_full 0.855
_reflns_number_total             2802
_reflns_number_gt                1201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.564
_reflns_Friedel_fraction_max     0.659
_reflns_Friedel_fraction_full    0.682

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1463P)²+0.3006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 259 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.042(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2802
_refine_ls_number_parameters     142
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1776
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2850
_refine_ls_wR_factor_gt          0.2265
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_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
Co1 Co 0.34958(11) 0.65042(11) 0.34958(11) 0.0624(11) Uani 1 3 d S T P . .
Co2 Co 0.63520(11) 0.63520(11) 0.36480(11) 0.0596(10) Uani 1 3 d S T P . .
Br1 Br 0.69968(10) 0.69968(10) 0.30032(10) 0.0950(11) Uani 1 3 d S T P . .
Br2 Br 0.1038(2) 0.4571(2) 0.2022(3) 0.226(3) Uani 1 1 d . . . . .
C1 C 0.4996(7) 0.6412(8) 0.3647(8) 0.067(4) Uani 1 1 d . . . . .
H1A H 0.501750 0.646292 0.407503 0.080 Uiso 1 1 calc R U . . .
C2 C 0.5259(8) 0.6224(8) 0.2751(7) 0.062(4) Uani 1 1 d . . . . .
C3 C 0.4604(8) 0.6305(8) 0.2776(7) 0.064(4) Uani 1 1 d . . . . .
C4 C 0.5654(9) 0.6080(10) 0.2187(9) 0.093(6) Uani 1 1 d . . . . .
H4A H 0.539059 0.603110 0.183034 0.139 Uiso 1 1 calc R U . . .
H4B H 0.593864 0.641557 0.211595 0.139 Uiso 1 1 calc R U . . .
H4C H 0.588136 0.570376 0.225666 0.139 Uiso 1 1 calc R U . . .
C5 C 0.4113(10) 0.6317(9) 0.2336(7) 0.075(5) Uani 1 1 d . . . . .
H5A H 0.420172 0.623768 0.192147 0.089 Uiso 1 1 calc R U . . .
C6 C 0.3132(9) 0.6499(9) 0.1996(9) 0.085(5) Uani 1 1 d . . . . .
H6A H 0.335286 0.647771 0.160461 0.102 Uiso 1 1 calc R U . . .
H6B H 0.294769 0.690919 0.202571 0.102 Uiso 1 1 calc R U . . .
C7 C 0.2640(6) 0.6046(6) 0.1988(7) 0.098(6) Uani 1 1 d G U . . .
C8 C 0.2775(6) 0.5437(7) 0.2156(7) 0.103(7) Uani 1 1 d G U . . .
H8A H 0.317939 0.532664 0.226059 0.124 Uiso 1 1 calc R U . . .
C9 C 0.2306(9) 0.4994(5) 0.2167(7) 0.112(7) Uani 1 1 d G U . . .
H9A H 0.239671 0.458687 0.227948 0.134 Uiso 1 1 calc R U . . .
C10 C 0.1702(7) 0.5159(7) 0.2011(10) 0.149(10) Uani 1 1 d G U . . .
C11 C 0.1567(5) 0.5767(8) 0.1843(10) 0.181(11) Uani 1 1 d G U . . .
H11A H 0.116332 0.587799 0.173877 0.217 Uiso 1 1 calc R U . . .
C12 C 0.2036(7) 0.6211(5) 0.1832(8) 0.113(7) Uani 1 1 d G U . . .
H12A H 0.194600 0.661777 0.171987 0.135 Uiso 1 1 calc R U . . .
N1 N 0.4447(6) 0.6435(6) 0.3367(6) 0.061(3) Uani 1 1 d . . . . .
N2 N 0.5503(6) 0.6319(6) 0.3333(6) 0.061(3) Uani 1 1 d . . . . .
N3 N 0.3569(7) 0.6430(7) 0.2488(6) 0.074(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.073(13) . ?
Co1 N1 2.073(13) 12_665 ?
Co1 N1 2.073(13) 6_566 ?
Co1 N3 2.183(14) 12_665 ?
Co1 N3 2.183(14) 6_566 ?
Co1 N3 2.183(14) . ?
Co2 N2 1.952(13) . ?
Co2 N2 1.952(13) 11_566 ?
Co2 N2 1.952(13) 8_656 ?
Co2 Br1 2.405(5) . ?
Br2 C10 1.911(12) . ?
C1 N1 1.327(19) . ?
C1 N2 1.299(19) . ?
C1 H1A 0.9300 . ?
C2 N2 1.376(18) . ?
C2 C3 1.42(2) . ?
C2 C4 1.51(2) . ?
C3 N1 1.347(19) . ?
C3 C5 1.42(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N3 1.24(2) . ?
C5 H5A 0.9300 . ?
C6 N3 1.42(2) . ?
C6 C7 1.44(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9300 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 94.0(5) . 12_665 ?
N1 Co1 N1 94.0(5) . 6_566 ?
N1 Co1 N1 94.0(5) 12_665 6_566 ?
N1 Co1 N3 90.5(5) . 12_665 ?
N1 Co1 N3 77.9(5) 12_665 12_665 ?
N1 Co1 N3 171.0(5) 6_566 12_665 ?
N1 Co1 N3 171.0(5) . 6_566 ?
N1 Co1 N3 90.6(5) 12_665 6_566 ?
N1 Co1 N3 77.9(5) 6_566 6_566 ?
N3 Co1 N3 98.0(5) 12_665 6_566 ?
N1 Co1 N3 77.9(5) . . ?
N1 Co1 N3 171.0(5) 12_665 . ?
N1 Co1 N3 90.5(5) 6_566 . ?
N3 Co1 N3 98.0(5) 12_665 . ?
N3 Co1 N3 98.0(5) 6_566 . ?
N2 Co2 N2 107.7(4) . 11_566 ?
N2 Co2 N2 107.7(4) . 8_656 ?
N2 Co2 N2 107.7(4) 11_566 8_656 ?
N2 Co2 Br1 111.2(4) . . ?
N2 Co2 Br1 111.2(4) 11_566 . ?
N2 Co2 Br1 111.2(4) 8_656 . ?
N1 C1 N2 121.2(15) . . ?
N1 C1 H1A 119.4 . . ?
N2 C1 H1A 119.4 . . ?
N2 C2 C3 109.0(14) . . ?
N2 C2 C4 123.3(14) . . ?
C3 C2 C4 127.7(15) . . ?
N1 C3 C5 116.1(15) . . ?
N1 C3 C2 108.0(14) . . ?
C5 C3 C2 135.7(16) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C3 122.1(16) . . ?
N3 C5 H5A 118.9 . . ?
C3 C5 H5A 118.9 . . ?
N3 C6 C7 115.1(15) . . ?
N3 C6 H6A 108.5 . . ?
C7 C6 H6A 108.5 . . ?
N3 C6 H6B 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C6 118.8(12) . . ?
C12 C7 C6 121.1(12) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 Br2 121.9(10) . . ?
C11 C10 Br2 118.1(10) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C1 N1 C3 101.5(14) . . ?
C1 N1 Co1 145.3(11) . . ?
C3 N1 Co1 112.9(11) . . ?
C1 N2 C2 100.2(13) . . ?
C1 N2 Co2 127.0(11) . . ?
C2 N2 Co2 132.8(10) . . ?
C5 N3 C6 116.7(16) . . ?
C5 N3 Co1 110.1(11) . . ?
C6 N3 Co1 133.1(13) . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.086


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1872747'
loop_
_audit_author_name
_audit_author_address
'Dong Luo' 'Jinan University'
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-04-02 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         
'[Co8 (C12 H11 F N3)12 Br4], (C5 H11 N O) 2.5(C2 H6 O) 17.5(H2O)'
_chemical_formula_sum            'C154 H193 Br4 Co8 F12 N37 O21'
_chemical_formula_weight         3917.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           218
_space_group_name_H-M_alt        'P -4 3 n'
_space_group_name_Hall           'P -4n 2 3'

_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   21.0860(2)
_cell_length_b                   21.0860(2)
_cell_length_c                   21.0860(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9375.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5945
_cell_measurement_theta_min      4.6900
_cell_measurement_theta_max      76.1700

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            atrovirens
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             3444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    6.911
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36002
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            12346
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.689
_diffrn_reflns_theta_max         77.854
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             3008
_reflns_number_gt                2577
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_max     0.802
_reflns_Friedel_fraction_full    0.841

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0945P)²+16.2313P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 895 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3008
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1860
_refine_ls_wR_factor_gt          0.1828
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_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
Br1 Br 0.29894(4) 0.70106(4) 0.70106(4) 0.0433(4) Uani 1 3 d S T P . .
Co02 Co 0.65090(5) 0.65090(5) 0.65090(5) 0.0218(4) Uani 1 3 d S T P . .
Co03 Co 0.36468(6) 0.63532(6) 0.63532(6) 0.0290(5) Uani 1 3 d S T P . .
N2 N 0.5581(3) 0.6424(3) 0.6630(3) 0.0300(12) Uani 1 1 d . . . . .
N1 N 0.4537(3) 0.6323(3) 0.6675(3) 0.0337(13) Uani 1 1 d . . . . .
F1 F 0.8527(3) 0.4260(3) 0.7787(4) 0.093(2) Uani 1 1 d . . . . .
C2 C 0.4761(3) 0.6244(4) 0.7278(3) 0.0337(14) Uani 1 1 d . . . . .
N3 N 0.6482(3) 0.6422(3) 0.7483(3) 0.0361(15) Uani 1 1 d . . . . .
C3 C 0.5399(3) 0.6311(3) 0.7247(3) 0.0311(14) Uani 1 1 d . . . . .
C1 C 0.5044(3) 0.6420(3) 0.6302(3) 0.0299(14) Uani 1 1 d . . . . .
H1 H 0.502001 0.648206 0.586628 0.036 Uiso 1 1 d R U . . .
C12 C 0.7138(4) 0.5246(4) 0.7887(4) 0.0410(17) Uani 1 1 d . . . . .
H12 H 0.669921 0.520367 0.788573 0.049 Uiso 1 1 d R U . . .
C5 C 0.5916(4) 0.6320(4) 0.7702(3) 0.0345(15) Uani 1 1 d . . . . .
H5 H 0.584806 0.625940 0.813330 0.041 Uiso 1 1 d R U . . .
C4 C 0.4341(4) 0.6124(5) 0.7832(4) 0.049(2) Uani 1 1 d . . . . .
H4A H 0.390783 0.610155 0.769248 0.073 Uiso 1 1 calc R U . . .
H4B H 0.445697 0.572936 0.802814 0.073 Uiso 1 1 calc R U . . .
H4C H 0.438560 0.646182 0.813372 0.073 Uiso 1 1 calc R U . . .
C7 C 0.7408(4) 0.5845(4) 0.7902(4) 0.0397(18) Uani 1 1 d . . . . .
C10 C 0.8153(4) 0.4779(4) 0.7819(6) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.7518(4) 0.4714(4) 0.7869(4) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.733522 0.431342 0.789299 0.057 Uiso 1 1 d R U . . .
C9 C 0.8430(5) 0.5349(4) 0.7832(6) 0.069(3) Uani 1 1 d . . . . .
H9 H 0.886852 0.538801 0.781480 0.083 Uiso 1 1 d R U . . .
C6 C 0.7019(4) 0.6436(4) 0.7924(5) 0.049(2) Uani 1 1 d . . . . .
H6A H 0.685520 0.649291 0.834985 0.059 Uiso 1 1 d R U . . .
H6B H 0.728540 0.679741 0.782525 0.059 Uiso 1 1 d R U . . .
C8 C 0.8061(4) 0.5878(5) 0.7874(6) 0.062(3) Uani 1 1 d . . . . .
H8 H 0.825442 0.627380 0.789997 0.074 Uiso 1 1 d R U . . .
O1 O 0.500000 0.500000 0.500000 0.052(6) Uani 1 12 d S T P . .
H1A H 0.528170 0.501340 0.472780 0.078 Uiso 0.1667 1 d R U P . .


_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
Br1 Co03 2.401(3) . ?
Co02 N2 1.982(6) 9 ?
Co02 N2 1.982(6) 5 ?
Co02 N2 1.982(6) . ?
Co02 N3 2.062(7) 9 ?
Co02 N3 2.062(7) 5 ?
Co02 N3 2.062(7) . ?
Co03 N1 1.997(6) . ?
Co03 N1 1.997(6) 7_665 ?
Co03 N1 1.997(6) 10_656 ?
N2 C1 1.325(9) . ?
N2 C3 1.378(8) . ?
N1 C1 1.343(9) . ?
N1 C2 1.366(9) . ?
F1 C10 1.351(10) . ?
C2 C3 1.354(9) . ?
C2 C4 1.489(10) . ?
N3 C5 1.296(10) . ?
N3 C6 1.467(10) . ?
C3 C5 1.452(10) . ?
C1 H1 0.9301 . ?
C12 C11 1.378(11) . ?
C12 C7 1.384(10) . ?
C12 H12 0.9299 . ?
C5 H5 0.9298 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C7 C8 1.381(11) . ?
C7 C6 1.492(11) . ?
C10 C11 1.349(14) . ?
C10 C9 1.338(13) . ?
C11 H11 0.9300 . ?
C9 C8 1.362(14) . ?
C9 H9 0.9299 . ?
C6 H6A 0.9701 . ?
C6 H6B 0.9699 . ?
C8 H8 0.9300 . ?
O1 H1A 0.8265 . ?
O1 H1A 0.8265 2_665 ?
O1 H1A 0.8265 3_656 ?
O1 H1A 0.8265 4_566 ?
O1 H1A 0.8265 5 ?
O1 H1A 0.8265 6_566 ?
O1 H1A 0.8265 7_665 ?
O1 H1A 0.8265 8_656 ?
O1 H1A 0.8265 9 ?
O1 H1A 0.8265 10_656 ?
O1 H1A 0.8265 11_566 ?
O1 H1A 0.8265 12_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co02 N2 92.8(2) 9 5 ?
N2 Co02 N2 92.8(2) 9 . ?
N2 Co02 N2 92.8(2) 5 . ?
N2 Co02 N3 80.6(3) 9 9 ?
N2 Co02 N3 172.8(2) 5 9 ?
N2 Co02 N3 90.3(2) . 9 ?
N2 Co02 N3 90.3(2) 9 5 ?
N2 Co02 N3 80.6(3) 5 5 ?
N2 Co02 N3 172.8(2) . 5 ?
N3 Co02 N3 96.6(3) 9 5 ?
N2 Co02 N3 172.8(2) 9 . ?
N2 Co02 N3 90.3(2) 5 . ?
N2 Co02 N3 80.6(3) . . ?
N3 Co02 N3 96.6(3) 9 . ?
N3 Co02 N3 96.6(3) 5 . ?
N1 Co03 N1 107.5(2) . 7_665 ?
N1 Co03 N1 107.5(2) . 10_656 ?
N1 Co03 N1 107.5(2) 7_665 10_656 ?
N1 Co03 Br1 111.38(19) . . ?
N1 Co03 Br1 111.38(19) 7_665 . ?
N1 Co03 Br1 111.38(19) 10_656 . ?
C1 N2 C3 104.7(6) . . ?
C1 N2 Co02 141.0(5) . . ?
C3 N2 Co02 114.2(5) . . ?
C1 N1 C2 106.7(6) . . ?
C1 N1 Co03 123.0(4) . . ?
C2 N1 Co03 130.2(5) . . ?
C3 C2 N1 106.6(6) . . ?
C3 C2 C4 130.3(7) . . ?
N1 C2 C4 123.0(6) . . ?
C5 N3 C6 119.2(7) . . ?
C5 N3 Co02 113.3(5) . . ?
C6 N3 Co02 127.4(6) . . ?
C2 C3 N2 109.8(6) . . ?
C2 C3 C5 135.7(7) . . ?
N2 C3 C5 114.4(6) . . ?
N2 C1 N1 112.1(6) . . ?
N2 C1 H1 124.1 . . ?
N1 C1 H1 123.8 . . ?
C11 C12 C7 120.3(8) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 119.7 . . ?
N3 C5 C3 117.2(6) . . ?
N3 C5 H5 120.9 . . ?
C3 C5 H5 121.9 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C7 C12 117.1(8) . . ?
C8 C7 C6 120.4(8) . . ?
C12 C7 C6 122.5(7) . . ?
C11 C10 F1 120.1(9) . . ?
C11 C10 C9 121.5(9) . . ?
F1 C10 C9 118.3(9) . . ?
C10 C11 C12 119.7(8) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 119.8 . . ?
C8 C9 C10 119.2(9) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 120.8 . . ?
N3 C6 C7 112.8(6) . . ?
N3 C6 H6A 108.3 . . ?
C7 C6 H6A 109.2 . . ?
N3 C6 H6B 109.1 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 107.9 . . ?
C9 C8 C7 122.0(9) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 118.8 . . ?
H1A O1 H1A 92.0 . 2_665 ?
H1A O1 H1A 176.1 . 3_656 ?
H1A O1 H1A 88.1 2_665 3_656 ?
H1A O1 H1A 88.1 . 4_566 ?
H1A O1 H1A 176.1 2_665 4_566 ?
H1A O1 H1A 92.0 3_656 4_566 ?
H1A O1 H1A 119.9 . 5 ?
H1A O1 H1A 63.2 2_665 5 ?
H1A O1 H1A 56.8 3_656 5 ?
H1A O1 H1A 120.0 4_566 5 ?
H1A O1 H1A 120.0 . 6_566 ?
H1A O1 H1A 56.8 2_665 6_566 ?
H1A O1 H1A 63.2 3_656 6_566 ?
H1A O1 H1A 119.9 4_566 6_566 ?
H1A O1 H1A 92.0 5 6_566 ?
H1A O1 H1A 63.2 . 7_665 ?
H1A O1 H1A 119.9 2_665 7_665 ?
H1A O1 H1A 120.0 3_656 7_665 ?
H1A O1 H1A 56.8 4_566 7_665 ?
H1A O1 H1A 176.1 5 7_665 ?
H1A O1 H1A 88.1 6_566 7_665 ?
H1A O1 H1A 56.8 . 8_656 ?
H1A O1 H1A 120.0 2_665 8_656 ?
H1A O1 H1A 119.9 3_656 8_656 ?
H1A O1 H1A 63.2 4_566 8_656 ?
H1A O1 H1A 88.1 5 8_656 ?
H1A O1 H1A 176.1 6_566 8_656 ?
H1A O1 H1A 92.0 7_665 8_656 ?
H1A O1 H1A 119.9 . 9 ?
H1A O1 H1A 120.0 2_665 9 ?
H1A O1 H1A 63.2 3_656 9 ?
H1A O1 H1A 56.8 4_566 9 ?
H1A O1 H1A 119.9 5 9 ?
H1A O1 H1A 63.2 6_566 9 ?
H1A O1 H1A 56.8 7_665 9 ?
H1A O1 H1A 120.0 8_656 9 ?
H1A O1 H1A 63.2 . 10_656 ?
H1A O1 H1A 56.8 2_665 10_656 ?
H1A O1 H1A 119.9 3_656 10_656 ?
H1A O1 H1A 120.0 4_566 10_656 ?
H1A O1 H1A 120.0 5 10_656 ?
H1A O1 H1A 56.8 6_566 10_656 ?
H1A O1 H1A 63.2 7_665 10_656 ?
H1A O1 H1A 119.9 8_656 10_656 ?
H1A O1 H1A 92.0 9 10_656 ?
H1A O1 H1A 56.8 . 11_566 ?
H1A O1 H1A 63.2 2_665 11_566 ?
H1A O1 H1A 120.0 3_656 11_566 ?
H1A O1 H1A 119.9 4_566 11_566 ?
H1A O1 H1A 63.2 5 11_566 ?
H1A O1 H1A 119.9 6_566 11_566 ?
H1A O1 H1A 120.0 7_665 11_566 ?
H1A O1 H1A 56.8 8_656 11_566 ?
H1A O1 H1A 176.1 9 11_566 ?
H1A O1 H1A 88.1 10_656 11_566 ?
H1A O1 H1A 120.0 . 12_665 ?
H1A O1 H1A 119.9 2_665 12_665 ?
H1A O1 H1A 56.8 3_656 12_665 ?
H1A O1 H1A 63.2 4_566 12_665 ?
H1A O1 H1A 56.8 5 12_665 ?
H1A O1 H1A 120.0 6_566 12_665 ?
H1A O1 H1A 119.9 7_665 12_665 ?
H1A O1 H1A 63.2 8_656 12_665 ?
H1A O1 H1A 88.1 9 12_665 ?
H1A O1 H1A 176.1 10_656 12_665 ?
H1A O1 H1A 92.0 11_566 12_665 ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.095


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1872749'
loop_
_audit_author_name
_audit_author_address
'Dong Luo' 'Jinan University'
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-04-02 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         
'[Co8 (C13 H11 F3 N3)12 Br4],2 (Co Br4) Br 8(C3 H7 N O) 9.625(C4 H10 O) 2.125(H2O)'
_chemical_formula_sum            'C218.5 H132 Br13 Co10 F36 N44 O19.75'
_chemical_formula_weight         6001.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   24.0922(19)
_cell_length_b                   30.1286(12)
_cell_length_c                   68.447(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     49683(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3759
_cell_measurement_theta_min      3.8780
_cell_measurement_theta_max      62.4620

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            kermesinus
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             18952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    8.142
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41724
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_reflns_number            31574
_diffrn_reflns_av_unetI/netI     0.1434
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_theta_min         3.890
_diffrn_reflns_theta_max         74.829
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12276
_reflns_number_gt                4731
_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.
 
 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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12276
_refine_ls_number_parameters     522
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.2629
_refine_ls_R_factor_gt           0.1405
_refine_ls_wR_factor_ref         0.4544
_refine_ls_wR_factor_gt          0.3732
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.000
_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
Br1 Br 0.29925(9) -0.01031(7) 0.06365(2) 0.0711(6) Uani 1 1 d . . . . .
Co1 Co 0.25348(12) 0.02025(9) 0.17018(3) 0.0571(8) Uani 1 1 d . . . . .
Co2 Co 0.24144(12) 0.03355(9) 0.08421(3) 0.0546(7) Uani 1 1 d . . . . .
F1 F 0.3373(7) 0.2132(4) 0.23227(16) 0.125(4) Uani 1 1 d . . . . .
F2 F 0.3939(8) 0.1804(5) 0.2518(2) 0.148(7) Uani 1 1 d . . . . .
F3 F 0.3054(8) 0.1720(6) 0.2536(2) 0.149(7) Uani 1 1 d . . . . .
F4 F 0.4696(11) -0.0266(8) 0.0967(3) 0.226(7) Uani 1 1 d . U . . .
F5 F 0.4260(11) -0.0708(8) 0.0833(3) 0.226(7) Uani 1 1 d . U . . .
F6 F 0.4871(11) -0.0931(8) 0.0998(3) 0.226(7) Uani 1 1 d . . . . .
F7 F 0.0594(12) -0.1781(9) 0.2096(5) 0.35(2) Uani 1 1 d D . . . .
F8 F 0.0165(14) -0.1270(10) 0.2237(3) 0.35(2) Uani 1 1 d D . . . .
F9 F 0.0177(11) -0.1301(8) 0.1928(3) 0.297(19) Uani 1 1 d D . . . .
N1 N 0.2653(6) 0.0302(4) 0.14336(16) 0.055(3) Uani 1 1 d . . . . .
N2 N 0.2716(6) 0.0386(5) 0.11136(16) 0.057(4) Uani 1 1 d . . . . .
N3 N 0.3356(6) 0.0287(5) 0.17105(18) 0.060(4) Uani 1 1 d . . . . .
N4 N 0.2422(5) 0.0815(4) 0.17386(15) 0.049(3) Uani 1 1 d . . . . .
N5 N 0.2325(7) 0.1549(5) 0.17564(18) 0.064(4) Uani 1 1 d . . . . .
N6 N 0.2550(7) -0.0435(5) 0.16652(16) 0.061(4) Uani 1 1 d . . . . .
N7 N 0.1747(6) 0.0122(4) 0.16595(15) 0.049(3) Uani 1 1 d . . . . .
N8 N 0.0863(6) 0.0101(4) 0.16265(15) 0.052(4) Uani 1 1 d . . . . .
N9 N 0.2415(6) 0.0181(5) 0.19900(16) 0.062(4) Uani 1 1 d . . . . .
C1 C 0.2394(7) 0.0287(5) 0.12663(17) 0.049(4) Uani 1 1 d . . . . .
H1 H 0.202010 0.021386 0.125446 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3225(8) 0.0448(7) 0.1187(2) 0.066(5) Uani 1 1 d . . . . .
C3 C 0.3212(7) 0.0383(5) 0.1385(2) 0.054(4) Uani 1 1 d . . . . .
C4 C 0.3729(8) 0.0566(6) 0.1060(2) 0.068(5) Uani 1 1 d . . . . .
H4A H 0.406377 0.051650 0.113217 0.101 Uiso 1 1 calc R U . . .
H4B H 0.370767 0.087272 0.102189 0.101 Uiso 1 1 calc R U . . .
H4C H 0.372877 0.038304 0.094481 0.101 Uiso 1 1 calc R U . . .
C5 C 0.3571(9) 0.0365(5) 0.15523(19) 0.062(5) Uani 1 1 d . . . . .
H5 H 0.395168 0.041100 0.154072 0.074 Uiso 1 1 calc R U . . .
C6 C 0.3709(9) 0.0236(6) 0.1892(2) 0.076(6) Uani 1 1 d . . . . .
H6A H 0.409741 0.021682 0.185578 0.091 Uiso 1 1 calc R U . . .
H6B H 0.360776 -0.003375 0.196018 0.091 Uiso 1 1 calc R U . . .
C7 C 0.3618(8) 0.0632(7) 0.2023(2) 0.068(5) Uani 1 1 d . . . . .
C8 C 0.3656(9) 0.1095(7) 0.1953(3) 0.086(6) Uani 1 1 d . . . . .
H8 H 0.371582 0.114286 0.182061 0.103 Uiso 1 1 calc R U . . .
C9 C 0.3606(9) 0.1467(8) 0.2076(3) 0.083(6) Uani 1 1 d . . . . .
H9 H 0.363911 0.175648 0.203051 0.100 Uiso 1 1 calc R U . . .
C10 C 0.3504(14) 0.1369(9) 0.2273(3) 0.125(4) Uani 1 1 d . . . . .
C11 C 0.3489(9) 0.0949(7) 0.2346(2) 0.086(7) Uani 1 1 d . . . . .
H11 H 0.344137 0.090574 0.247948 0.103 Uiso 1 1 calc R U . . .
C12 C 0.3545(8) 0.0588(7) 0.2224(2) 0.071(5) Uani 1 1 d . . . . .
H12 H 0.353269 0.030439 0.227725 0.085 Uiso 1 1 calc R U . . .
C13 C 0.3465(15) 0.1735(9) 0.2406(3) 0.125(4) Uani 1 1 d . . . . .
C14 C 0.1310(8) 0.0352(6) 0.1661(2) 0.057(4) Uani 1 1 d . . . . .
H14 H 0.130027 0.065654 0.168288 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1042(9) -0.0328(6) 0.1596(2) 0.070(5) Uani 1 1 d . . . . .
C16 C 0.1616(8) -0.0313(6) 0.1620(2) 0.055(4) Uani 1 1 d . . . . .
C17 C 0.0676(8) -0.0716(6) 0.1544(3) 0.079(6) Uani 1 1 d . . . . .
H17A H 0.029833 -0.064735 0.157689 0.118 Uiso 1 1 calc R U . . .
H17B H 0.079332 -0.097261 0.161694 0.118 Uiso 1 1 calc R U . . .
H17C H 0.070401 -0.077667 0.140711 0.118 Uiso 1 1 calc R U . . .
C18 C 0.2061(9) -0.0604(6) 0.1623(2) 0.065(5) Uani 1 1 d . . . . .
H18 H 0.201650 -0.090520 0.159687 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3049(8) -0.0725(6) 0.1668(2) 0.064(5) Uani 1 1 d . . . . .
H19A H 0.327140 -0.064849 0.178150 0.077 Uiso 1 1 calc R U . . .
H19B H 0.292983 -0.103020 0.168344 0.077 Uiso 1 1 calc R U . . .
C20 C 0.3402(8) -0.0692(6) 0.1492(2) 0.061(4) Uani 1 1 d . . . . .
C21 C 0.3210(9) -0.0694(7) 0.1306(2) 0.077(6) Uani 1 1 d . . . . .
H21 H 0.282880 -0.072165 0.128774 0.092 Uiso 1 1 calc R U . . .
C22 C 0.3519(9) -0.0661(7) 0.1149(3) 0.079(6) Uani 1 1 d . . . . .
H22 H 0.335562 -0.063757 0.102604 0.095 Uiso 1 1 calc R U . . .
C23 C 0.4082(11) -0.0660(8) 0.1167(3) 0.093(7) Uani 1 1 d . . . . .
C24 C 0.4326(11) -0.0634(8) 0.1356(3) 0.096(7) Uani 1 1 d . . . . .
H24 H 0.470791 -0.061024 0.137317 0.115 Uiso 1 1 calc R U . . .
C25 C 0.3966(9) -0.0646(6) 0.1515(3) 0.077(6) Uani 1 1 d . . . . .
H25 H 0.411022 -0.062220 0.164054 0.092 Uiso 1 1 calc R U . . .
C26 C 0.448(2) -0.0686(16) 0.1007(6) 0.226(7) Uani 1 1 d . . . . .
C27 C 0.2437(6) 0.1201(5) 0.1644(2) 0.052(4) Uani 1 1 d . . . . .
H27 H 0.251753 0.122507 0.151114 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2227(7) 0.1394(6) 0.1936(2) 0.059(4) Uani 1 1 d . . . . .
C29 C 0.2284(7) 0.0934(5) 0.19306(19) 0.055(4) Uani 1 1 d . . . . .
C30 C 0.2060(8) 0.1661(6) 0.2111(2) 0.069(5) Uani 1 1 d . . . . .
H30A H 0.207728 0.147915 0.222562 0.104 Uiso 1 1 calc R U . . .
H30B H 0.168748 0.176800 0.209346 0.104 Uiso 1 1 calc R U . . .
H30C H 0.230737 0.190894 0.212508 0.104 Uiso 1 1 calc R U . . .
C31 C 0.2296(9) 0.0567(5) 0.20637(19) 0.070(6) Uani 1 1 d . . . . .
H31 H 0.222290 0.060308 0.219612 0.084 Uiso 1 1 calc R U . . .
C32 C 0.2416(8) -0.0229(5) 0.2110(2) 0.058(4) Uani 1 1 d . . . . .
H32A H 0.247445 -0.014738 0.224547 0.069 Uiso 1 1 calc R U . . .
H32B H 0.272625 -0.041244 0.206986 0.069 Uiso 1 1 calc R U . . .
C33 C 0.1892(9) -0.0499(6) 0.2096(2) 0.068(5) Uani 1 1 d . . . . .
C34 C 0.1966(10) -0.0942(7) 0.2081(2) 0.079(6) Uani 1 1 d . . . . .
H34 H 0.232200 -0.106142 0.208002 0.095 Uiso 1 1 calc R U . . .
C35 C 0.1501(12) -0.1219(8) 0.2067(3) 0.089(7) Uani 1 1 d . . . . .
H35 H 0.154506 -0.152381 0.205349 0.107 Uiso 1 1 calc R U . . .
C36 C 0.0997(12) -0.1040(9) 0.2073(3) 0.096(7) Uani 1 1 d D . . . .
C37 C 0.0934(10) -0.0574(7) 0.2083(3) 0.081(4) Uani 1 1 d . . . . .
H37 H 0.058192 -0.044810 0.207796 0.098 Uiso 1 1 calc R U . . .
C38 C 0.1389(10) -0.0312(8) 0.2100(3) 0.081(4) Uani 1 1 d . . . . .
H38 H 0.135140 -0.000667 0.211358 0.098 Uiso 1 1 calc R U . . .
C39 C 0.0467(18) -0.1336(19) 0.2070(7) 0.35(2) Uani 1 1 d D . . . .
Br2 Br 0.125000 0.125000 0.125000 0.0793(12) Uani 1 4 d S T P . .
Br3 Br 0.32804(13) -0.07151(9) 0.24660(2) 0.1047(10) Uani 1 1 d . . . . .
Br4 Br 0.43371(14) -0.08155(10) 0.20550(3) 0.1179(11) Uani 1 1 d . . . . .
Co3 Co 0.375000 -0.125000 0.22665(5) 0.0937(18) Uani 1 2 d S T P . .


_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
Br1 Co2 2.380(3) . ?
Co1 N1 1.882(11) . ?
Co1 N4 1.883(12) . ?
Co1 N7 1.935(14) . ?
Co1 N6 1.938(14) . ?
Co1 N9 1.995(11) . ?
Co1 N3 1.997(14) . ?
Co2 N5 1.985(15) 8_544 ?
Co2 N8 2.013(13) 11_454 ?
Co2 N2 2.001(13) . ?
F1 C13 1.34(3) . ?
F2 C13 1.39(3) . ?
F3 C13 1.33(3) . ?
F4 C26 1.40(5) . ?
F5 C26 1.30(6) . ?
F6 C26 1.21(4) . ?
F7 C39 1.39(7) . ?
F8 C39 1.37(2) . ?
F9 C39 1.20(6) . ?
N1 C1 1.306(18) . ?
N1 C3 1.41(2) . ?
N2 C2 1.34(2) . ?
N2 C1 1.336(17) . ?
N3 C5 1.223(19) . ?
N3 C6 1.51(2) . ?
N4 C27 1.333(18) . ?
N4 C29 1.403(17) . ?
N5 C27 1.33(2) . ?
N5 C28 1.339(19) . ?
N6 C18 1.32(2) . ?
N6 C19 1.48(2) . ?
N7 C14 1.26(2) . ?
N7 C16 1.375(19) . ?
N8 C14 1.34(2) . ?
N8 C15 1.38(2) . ?
N9 C31 1.30(2) . ?
N9 C32 1.482(18) . ?
C2 C3 1.37(2) . ?
C2 C4 1.54(2) . ?
C3 C5 1.44(2) . ?
C6 C7 1.51(3) . ?
C7 C12 1.39(2) . ?
C7 C8 1.48(3) . ?
C8 C9 1.41(3) . ?
C9 C10 1.40(3) . ?
C10 C11 1.36(3) . ?
C10 C13 1.44(3) . ?
C11 C12 1.38(3) . ?
C15 C16 1.39(3) . ?
C15 C17 1.51(2) . ?
C16 C18 1.39(2) . ?
C19 C20 1.48(2) . ?
C20 C25 1.37(3) . ?
C20 C21 1.35(2) . ?
C21 C22 1.31(2) . ?
C22 C23 1.36(3) . ?
C23 C24 1.42(3) . ?
C23 C26 1.45(4) . ?
C24 C25 1.39(3) . ?
C28 C29 1.39(2) . ?
C28 C30 1.495(19) . ?
C29 C31 1.43(2) . ?
C32 C33 1.50(2) . ?
C33 C34 1.35(3) . ?
C33 C38 1.34(3) . ?
C34 C35 1.40(3) . ?
C35 C36 1.33(3) . ?
C36 C37 1.41(3) . ?
C36 C39 1.557(10) . ?
C37 C38 1.36(3) . ?
Br3 Co3 2.396(3) . ?
Br4 Co3 2.411(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N4 89.8(5) . . ?
N1 Co1 N7 91.3(6) . . ?
N4 Co1 N7 90.0(6) . . ?
N1 Co1 N6 91.6(5) . . ?
N4 Co1 N6 172.8(7) . . ?
N7 Co1 N6 82.8(6) . . ?
N1 Co1 N9 172.7(6) . . ?
N4 Co1 N9 83.1(5) . . ?
N7 Co1 N9 90.1(5) . . ?
N6 Co1 N9 95.6(5) . . ?
N1 Co1 N3 81.9(6) . . ?
N4 Co1 N3 90.9(6) . . ?
N7 Co1 N3 173.1(5) . . ?
N6 Co1 N3 96.4(7) . . ?
N9 Co1 N3 96.8(6) . . ?
N5 Co2 N8 105.3(6) 8_544 11_454 ?
N5 Co2 N2 106.5(6) 8_544 . ?
N8 Co2 N2 105.4(5) 11_454 . ?
N5 Co2 Br1 112.4(4) 8_544 . ?
N8 Co2 Br1 114.3(3) 11_454 . ?
N2 Co2 Br1 112.3(4) . . ?
C1 N1 C3 104.9(12) . . ?
C1 N1 Co1 141.1(12) . . ?
C3 N1 Co1 113.7(10) . . ?
C2 N2 C1 105.6(13) . . ?
C2 N2 Co2 133.9(10) . . ?
C1 N2 Co2 119.8(11) . . ?
C5 N3 C6 120.6(16) . . ?
C5 N3 Co1 114.7(12) . . ?
C6 N3 Co1 124.7(11) . . ?
C27 N4 C29 103.9(12) . . ?
C27 N4 Co1 141.9(10) . . ?
C29 N4 Co1 114.2(9) . . ?
C27 N5 C28 107.2(14) . . ?
C27 N5 Co2 121.1(10) . 8_544 ?
C28 N5 Co2 131.2(12) . 8_544 ?
C18 N6 C19 120.0(16) . . ?
C18 N6 Co1 113.3(12) . . ?
C19 N6 Co1 126.6(13) . . ?
C14 N7 C16 109.5(15) . . ?
C14 N7 Co1 138.5(12) . . ?
C16 N7 Co1 112.0(12) . . ?
C14 N8 C15 107.7(15) . . ?
C14 N8 Co2 122.1(11) . 11_454 ?
C15 N8 Co2 129.6(13) . 11_454 ?
C31 N9 C32 122.0(12) . . ?
C31 N9 Co1 112.7(10) . . ?
C32 N9 Co1 125.1(11) . . ?
N1 C1 N2 113.6(15) . . ?
N2 C2 C3 109.4(15) . . ?
N2 C2 C4 122.7(14) . . ?
C3 C2 C4 127.9(17) . . ?
C2 C3 N1 106.3(15) . . ?
C2 C3 C5 141.2(17) . . ?
N1 C3 C5 112.5(13) . . ?
N3 C5 C3 117.2(18) . . ?
N3 C6 C7 109.1(15) . . ?
C12 C7 C8 114.6(18) . . ?
C12 C7 C6 122.0(18) . . ?
C8 C7 C6 123.1(15) . . ?
C9 C8 C7 123.6(17) . . ?
C10 C9 C8 115(2) . . ?
C11 C10 C9 124(2) . . ?
C11 C10 C13 118.4(19) . . ?
C9 C10 C13 117(2) . . ?
C10 C11 C12 120.4(15) . . ?
C7 C12 C11 122.4(18) . . ?
F3 C13 F1 101(2) . . ?
F3 C13 F2 104.7(18) . . ?
F1 C13 F2 104(2) . . ?
F3 C13 C10 116(3) . . ?
F1 C13 C10 115.0(18) . . ?
F2 C13 C10 114(3) . . ?
N7 C14 N8 111.1(15) . . ?
C16 C15 N8 105.3(15) . . ?
C16 C15 C17 129.3(18) . . ?
N8 C15 C17 125.4(19) . . ?
C18 C16 N7 115.0(16) . . ?
C18 C16 C15 138.5(18) . . ?
N7 C16 C15 106.4(16) . . ?
N6 C18 C16 116.8(17) . . ?
C20 C19 N6 114.5(13) . . ?
C25 C20 C21 116.6(18) . . ?
C25 C20 C19 118.6(16) . . ?
C21 C20 C19 124.8(18) . . ?
C22 C21 C20 125(2) . . ?
C21 C22 C23 119.3(19) . . ?
C22 C23 C24 119.7(19) . . ?
C22 C23 C26 125(3) . . ?
C24 C23 C26 115(3) . . ?
C23 C24 C25 117(2) . . ?
C20 C25 C24 122(2) . . ?
F6 C26 F5 104(3) . . ?
F6 C26 F4 104(4) . . ?
F5 C26 F4 91(3) . . ?
F6 C26 C23 126(4) . . ?
F5 C26 C23 116(5) . . ?
F4 C26 C23 110(3) . . ?
N4 C27 N5 113.5(13) . . ?
N5 C28 C29 107.7(13) . . ?
N5 C28 C30 126.4(16) . . ?
C29 C28 C30 125.9(14) . . ?
C31 C29 N4 113.1(13) . . ?
C31 C29 C28 138.8(13) . . ?
N4 C29 C28 107.8(12) . . ?
N9 C31 C29 116.7(12) . . ?
N9 C32 C33 114.5(13) . . ?
C34 C33 C38 123(2) . . ?
C34 C33 C32 115(2) . . ?
C38 C33 C32 122.1(18) . . ?
C33 C34 C35 119(2) . . ?
C36 C35 C34 119(2) . . ?
C37 C36 C35 120(2) . . ?
C37 C36 C39 119(3) . . ?
C35 C36 C39 121(3) . . ?
C36 C37 C38 120(2) . . ?
C33 C38 C37 119(2) . . ?
F9 C39 F8 111(4) . . ?
F9 C39 F7 109(3) . . ?
F8 C39 F7 98(4) . . ?
F9 C39 C36 116(4) . . ?
F8 C39 C36 110(3) . . ?
F7 C39 C36 112(5) . . ?
Br3 Co3 Br3 110.51(17) 2_545 . ?
Br3 Co3 Br4 115.50(10) 2_545 . ?
Br3 Co3 Br4 104.72(10) . . ?
Br3 Co3 Br4 104.72(10) 2_545 2_545 ?
Br3 Co3 Br4 115.50(10) . 2_545 ?
Br4 Co3 Br4 106.2(2) . 2_545 ?

_refine_diff_density_max         1.514
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.176



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1872748'
loop_
_audit_author_name
_audit_author_address
'Dong Luo' 'Jinan University'
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-04-02 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         
'[Co8 (C13 H14 N3)12 Br4],3Br (N 03) (C5 H11 N O) 0.25(C2 H6 O) 1.625(H2O)'
_chemical_formula_sum            'C166.5 H194.1 Br7 Co8 N39 O3.9'
_chemical_formula_weight         3834.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.5517(18)
_cell_length_b                   19.0256(7)
_cell_length_c                   35.950(2)
_cell_angle_alpha                90
_cell_angle_beta                 120.657(8)
_cell_angle_gamma                90
_cell_volume                     17976(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14527
_cell_measurement_theta_min      2.8420
_cell_measurement_theta_max      75.6180

_exptl_crystal_description       block
_exptl_crystal_colour            atrovirens
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             7756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    7.929
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62863
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            37292
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.867
_diffrn_reflns_theta_max         78.428
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             18089
_reflns_number_gt                14125
_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.
 
 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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18089
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.1238
_refine_ls_wR_factor_ref         0.3665
_refine_ls_wR_factor_gt          0.3519
_refine_ls_goodness_of_fit_ref   1.483
_refine_ls_restrained_S_all      1.483
_refine_ls_shift/su_max          0.000
_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
Br1 Br 0.28850(3) 0.00056(5) 0.10276(3) 0.0522(3) Uani 1 1 d . . . . .
Br2 Br 0.41842(3) 0.44623(5) 0.36930(3) 0.0577(3) Uani 1 1 d . . . . .
Co3 Co 0.44169(4) 0.06062(7) 0.34071(3) 0.0386(3) Uani 1 1 d . . . . .
Co4 Co 0.35836(4) 0.07466(7) 0.15095(3) 0.0387(3) Uani 1 1 d . . . . .
Co1 Co 0.65643(4) 0.38705(7) 0.36200(4) 0.0413(3) Uani 1 1 d . . . . .
Co2 Co 0.44423(4) 0.37402(7) 0.32968(4) 0.0409(3) Uani 1 1 d . . . . .
Br6 Br 0.500000 0.2267(3) 0.250000 0.0985(12) Uani 0.5 2 d S T P . .
N7 N 0.5201(2) 0.3643(4) 0.3582(2) 0.0433(13) Uani 1 1 d . . . . .
N10 N 0.4192(2) 0.2745(3) 0.32312(18) 0.0387(12) Uani 1 1 d . . . . .
N17 N 0.4201(2) 0.0452(3) 0.28155(19) 0.0382(12) Uani 1 1 d . . . . .
N14 N 0.5099(2) 0.0739(3) 0.35513(18) 0.0405(13) Uani 1 1 d . . . . .
N5 N 0.6620(2) 0.2886(4) 0.35390(19) 0.0404(13) Uani 1 1 d . . . . .
N13 N 0.5878(2) 0.0824(4) 0.36492(19) 0.0422(13) Uani 1 1 d . . . . .
N11 N 0.4272(2) 0.1588(3) 0.33131(18) 0.0383(12) Uani 1 1 d . . . . .
N4 N 0.6624(2) 0.1738(3) 0.34582(18) 0.0396(12) Uani 1 1 d . . . . .
N16 N 0.3937(2) 0.0394(3) 0.21180(18) 0.0385(12) Uani 1 1 d . . . . .
N1 N 0.5793(2) 0.4107(4) 0.2300(2) 0.0439(13) Uani 1 1 d . . . . .
N8 N 0.5950(2) 0.3730(4) 0.3634(2) 0.0438(14) Uani 1 1 d . . . . .
N2 N 0.6199(2) 0.4030(4) 0.3017(2) 0.0429(13) Uani 1 1 d . . . . .
N18 N 0.4508(2) -0.0428(4) 0.3431(2) 0.0451(14) Uani 1 1 d . . . . .
N15 N 0.4717(2) 0.0729(4) 0.4035(2) 0.0452(14) Uani 1 1 d . . . . .
N3 N 0.6500(3) 0.4896(4) 0.3640(2) 0.0489(15) Uani 1 1 d . . . . .
N9 N 0.6881(2) 0.3726(4) 0.4249(2) 0.0443(14) Uani 1 1 d . . . . .
N6 N 0.7208(2) 0.3908(4) 0.3624(2) 0.0489(15) Uani 1 1 d . . . . .
N12 N 0.3711(2) 0.0568(4) 0.3279(2) 0.0452(14) Uani 1 1 d . . . . .
C67 C 0.5433(3) 0.0852(4) 0.3985(2) 0.0416(15) Uani 1 1 d . . . . .
C55 C 0.4082(3) -0.0269(4) 0.2283(2) 0.0413(14) Uani 1 1 d . . . . .
C28 C 0.5566(3) 0.3529(4) 0.4005(2) 0.0418(15) Uani 1 1 d . . . . .
C68 C 0.5918(3) 0.0909(4) 0.4045(2) 0.0381(14) Uani 1 1 d . . . . .
C30 C 0.6031(3) 0.3586(4) 0.4035(2) 0.0450(16) Uani 1 1 d . . . . .
C16 C 0.7033(2) 0.2004(4) 0.3440(2) 0.0406(15) Uani 1 1 d . . . . .
C54 C 0.4249(3) -0.0237(4) 0.2718(2) 0.0416(15) Uani 1 1 d . . . . .
C41 C 0.3724(3) 0.2481(5) 0.3140(2) 0.0437(16) Uani 1 1 d . . . . .
C40 C 0.4508(3) 0.2186(4) 0.3337(2) 0.0416(15) Uani 1 1 d . . . . .
H40A H 0.484861 0.221703 0.341667 0.050 Uiso 1 1 calc R U . . .
C53 C 0.4014(2) 0.0818(4) 0.24516(19) 0.0368(14) Uani 1 1 d . . . . .
H53A H 0.394562 0.129738 0.242753 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7031(3) 0.2716(5) 0.3493(2) 0.0434(16) Uani 1 1 d . . . . .
C66 C 0.5381(2) 0.0719(4) 0.3359(2) 0.0358(14) Uani 1 1 d . . . . .
H66A H 0.524904 0.064283 0.306498 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5798(3) 0.4770(4) 0.2453(3) 0.0479(16) Uani 1 1 d . . . . .
C1 C 0.6027(3) 0.3673(4) 0.2650(2) 0.0416(15) Uani 1 1 d . . . . .
H1A H 0.606254 0.319054 0.263441 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6060(3) 0.4719(5) 0.2900(3) 0.0457(16) Uani 1 1 d . . . . .
C14 C 0.6389(3) 0.2301(4) 0.3510(2) 0.0409(15) Uani 1 1 d . . . . .
H14A H 0.609324 0.227039 0.352369 0.049 Uiso 1 1 calc R U . . .
C56 C 0.4058(3) -0.0890(5) 0.2019(3) 0.0505(17) Uani 1 1 d . . . . .
H56A H 0.417820 -0.129934 0.220060 0.076 Uiso 1 1 calc R U . . .
H56B H 0.371254 -0.096387 0.179205 0.076 Uiso 1 1 calc R U . . .
H56C H 0.426745 -0.080662 0.189590 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7353(3) 0.3311(4) 0.3553(2) 0.0432(15) Uani 1 1 d . . . . .
H18A H 0.764883 0.326734 0.354115 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5454(3) 0.3770(4) 0.3372(2) 0.0405(15) Uani 1 1 d . . . . .
H27A H 0.529817 0.387232 0.307828 0.049 Uiso 1 1 calc R U . . .
C58 C 0.4699(3) -0.0873(5) 0.3819(3) 0.0491(17) Uani 1 1 d . . . . .
H58A H 0.459900 -0.135553 0.372899 0.059 Uiso 1 1 calc R U . . .
H58B H 0.453862 -0.072539 0.397974 0.059 Uiso 1 1 calc R U . . .
C70 C 0.5202(3) 0.0848(5) 0.4243(2) 0.0443(16) Uani 1 1 d . . . . .
H70A H 0.538661 0.092665 0.454028 0.053 Uiso 1 1 calc R U . . .
C47 C 0.3040(3) -0.0222(5) 0.2458(3) 0.0540(19) Uani 1 1 d . . . . .
H47A H 0.298319 0.025993 0.242264 0.065 Uiso 1 1 calc R U . . .
C72 C 0.4167(3) 0.1415(5) 0.4231(2) 0.053(2) Uani 1 1 d . . . . .
C44 C 0.3484(3) 0.1186(5) 0.3181(2) 0.0468(17) Uani 1 1 d . . . . .
H44A H 0.314632 0.123596 0.310610 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6236(3) 0.5189(5) 0.3260(3) 0.0506(18) Uani 1 1 d . . . . .
H5A H 0.616705 0.566798 0.322515 0.061 Uiso 1 1 calc R U . . .
C60 C 0.5264(3) -0.0844(5) 0.4112(3) 0.0522(18) Uani 1 1 d . . . . .
C35 C 0.7716(3) 0.1795(6) 0.4476(3) 0.057(2) Uani 1 1 d . . . . .
H35A H 0.756707 0.135680 0.444829 0.068 Uiso 1 1 calc R U . . .
C19 C 0.7511(3) 0.4541(5) 0.3676(3) 0.0521(19) Uani 1 1 d . . . . .
H19A H 0.785411 0.440248 0.375848 0.063 Uiso 1 1 calc R U . . .
H19B H 0.753035 0.482749 0.390737 0.063 Uiso 1 1 calc R U . . .
C42 C 0.3781(3) 0.1774(5) 0.3194(2) 0.0440(16) Uani 1 1 d . . . . .
C21 C 0.7125(3) 0.4654(5) 0.2869(3) 0.0528(19) Uani 1 1 d . . . . .
H21A H 0.714115 0.416753 0.285252 0.063 Uiso 1 1 calc R U . . .
C45 C 0.3423(3) -0.0063(5) 0.3263(3) 0.0492(18) Uani 1 1 d . . . . .
H45A H 0.312136 0.008134 0.326784 0.059 Uiso 1 1 calc R U . . .
H45B H 0.363028 -0.034285 0.351971 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7685(3) 0.3057(5) 0.4548(2) 0.0489(18) Uani 1 1 d . . . . .
C46 C 0.3263(3) -0.0514(5) 0.2871(3) 0.055(2) Uani 1 1 d . . . . .
C36 C 0.8171(3) 0.1838(5) 0.4480(3) 0.057(2) Uani 1 1 d . . . . .
C57 C 0.4414(3) -0.0702(5) 0.3069(3) 0.0464(16) Uani 1 1 d . . . . .
H57A H 0.445366 -0.118090 0.304207 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6554(3) 0.3582(5) 0.4366(2) 0.0469(17) Uani 1 1 d . . . . .
H31A H 0.665535 0.347989 0.465175 0.056 Uiso 1 1 calc R U . . .
C59 C 0.5595(3) -0.0903(5) 0.3951(3) 0.055(2) Uani 1 1 d . . . . .
H59A H 0.546211 -0.097227 0.365690 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7289(3) 0.4972(5) 0.3270(3) 0.0522(19) Uani 1 1 d . . . . .
C48 C 0.2903(4) -0.0636(6) 0.2103(3) 0.065(2) Uani 1 1 d . . . . .
H48A H 0.275416 -0.043130 0.183023 0.078 Uiso 1 1 calc R U . . .
C17 C 0.7376(3) 0.1557(5) 0.3358(3) 0.0495(18) Uani 1 1 d . . . . .
H17A H 0.727543 0.107329 0.333662 0.074 Uiso 1 1 calc R U . . .
H17B H 0.735238 0.169889 0.309179 0.074 Uiso 1 1 calc R U . . .
H17C H 0.772028 0.160965 0.359121 0.074 Uiso 1 1 calc R U . . .
C38 C 0.8139(3) 0.3099(5) 0.4555(3) 0.0508(19) Uani 1 1 d . . . . .
H38A H 0.828631 0.353853 0.458186 0.061 Uiso 1 1 calc R U . . .
C34 C 0.7476(3) 0.2390(5) 0.4513(2) 0.0487(18) Uani 1 1 d . . . . .
H34A H 0.717437 0.234280 0.451515 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6936(3) 0.5061(6) 0.2491(3) 0.061(2) Uani 1 1 d . . . . .
H22A H 0.683196 0.484267 0.222761 0.073 Uiso 1 1 calc R U . . .
C32 C 0.7424(3) 0.3711(5) 0.4574(2) 0.0482(18) Uani 1 1 d . . . . .
H32A H 0.746536 0.374004 0.485934 0.058 Uiso 1 1 calc R U . . .
H32B H 0.758722 0.411872 0.453532 0.058 Uiso 1 1 calc R U . . .
C29 C 0.5434(3) 0.3355(5) 0.4345(3) 0.0528(19) Uani 1 1 d . . . . .
H29A H 0.507101 0.335763 0.421723 0.079 Uiso 1 1 calc R U . . .
H29B H 0.556381 0.289709 0.446182 0.079 Uiso 1 1 calc R U . . .
H29C H 0.558290 0.369777 0.457213 0.079 Uiso 1 1 calc R U . . .
C23 C 0.6905(4) 0.5796(6) 0.2511(4) 0.064(2) Uani 1 1 d . . . . .
C69 C 0.6415(3) 0.1036(6) 0.4456(3) 0.054(2) Uani 1 1 d . . . . .
H69A H 0.635681 0.107954 0.469309 0.082 Uiso 1 1 calc R U . . .
H69B H 0.664007 0.064758 0.450758 0.082 Uiso 1 1 calc R U . . .
H69C H 0.656622 0.146042 0.442873 0.082 Uiso 1 1 calc R U . . .
C6 C 0.6690(3) 0.5347(5) 0.4025(3) 0.055(2) Uani 1 1 d . . . . .
H6A H 0.668968 0.583106 0.394017 0.066 Uiso 1 1 calc R U . . .
H6B H 0.703990 0.521840 0.423031 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3275(3) 0.2936(5) 0.3011(3) 0.0530(19) Uani 1 1 d . . . . .
H43A H 0.336543 0.341686 0.300416 0.080 Uiso 1 1 calc R U . . .
H43B H 0.300501 0.279955 0.272965 0.080 Uiso 1 1 calc R U . . .
H43C H 0.316503 0.288538 0.321662 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6383(3) 0.5297(5) 0.4245(3) 0.057(2) Uani 1 1 d . . . . .
C73 C 0.3663(3) 0.1422(5) 0.4123(3) 0.0526(19) Uani 1 1 d . . . . .
H73A H 0.348417 0.100148 0.406366 0.063 Uiso 1 1 calc R U . . .
C71 C 0.4448(3) 0.0731(5) 0.4279(2) 0.0495(19) Uani 1 1 d . . . . .
H71A H 0.469304 0.065333 0.458303 0.059 Uiso 1 1 calc R U . . .
H71B H 0.420678 0.034594 0.417930 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6620(4) 0.5287(5) 0.4693(3) 0.062(2) Uani 1 1 d . . . . .
H8A H 0.697384 0.529473 0.485776 0.074 Uiso 1 1 calc R U . . .
C9 C 0.6342(4) 0.5267(6) 0.4898(4) 0.066(2) Uani 1 1 d . . . . .
H9A H 0.650995 0.526734 0.519831 0.080 Uiso 1 1 calc R U . . .
C64 C 0.6122(4) -0.0859(6) 0.4227(3) 0.061(2) Uani 1 1 d . . . . .
H64A H 0.633720 -0.090580 0.411717 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5850(3) 0.5297(6) 0.4007(3) 0.062(2) Uani 1 1 d . . . . .
H12A H 0.567846 0.532786 0.370653 0.074 Uiso 1 1 calc R U . . .
C37 C 0.8386(3) 0.2507(5) 0.4522(3) 0.0524(18) Uani 1 1 d . . . . .
H37A H 0.869270 0.255507 0.452853 0.063 Uiso 1 1 calc R U . . .
C77 C 0.4421(4) 0.2045(6) 0.4306(3) 0.064(2) Uani 1 1 d . . . . .
H77A H 0.476049 0.204410 0.438142 0.077 Uiso 1 1 calc R U . . .
C74 C 0.3421(4) 0.2054(6) 0.4104(3) 0.059(2) Uani 1 1 d . . . . .
H74A H 0.308447 0.204275 0.403655 0.071 Uiso 1 1 calc R U . . .
C51 C 0.2987(4) -0.1374(6) 0.2148(4) 0.075(3) Uani 1 1 d . . . . .
C75 C 0.3669(4) 0.2708(6) 0.4181(3) 0.066(3) Uani 1 1 d . . . . .
C63 C 0.6324(4) -0.0745(7) 0.4671(4) 0.073(3) Uani 1 1 d . . . . .
C61 C 0.5474(4) -0.0732(6) 0.4549(3) 0.068(3) Uani 1 1 d . . . . .
H61A H 0.526029 -0.068926 0.466127 0.082 Uiso 1 1 calc R U . . .
C39 C 0.8423(4) 0.1209(6) 0.4420(3) 0.066(2) Uani 1 1 d . . . . .
H39A H 0.823129 0.079487 0.439639 0.099 Uiso 1 1 calc R U . . .
H39B H 0.843843 0.126473 0.416150 0.099 Uiso 1 1 calc R U . . .
H39C H 0.876184 0.116459 0.466421 0.099 Uiso 1 1 calc R U . . .
C25 C 0.7246(4) 0.5706(5) 0.3287(4) 0.061(2) Uani 1 1 d . . . . .
H25A H 0.734020 0.592222 0.354912 0.074 Uiso 1 1 calc R U . . .
C10 C 0.5820(4) 0.5246(6) 0.4662(4) 0.071(3) Uani 1 1 d . . . . .
C24 C 0.7065(4) 0.6114(6) 0.2913(4) 0.071(3) Uani 1 1 d . . . . .
H24A H 0.704941 0.660067 0.293095 0.085 Uiso 1 1 calc R U . . .
C49 C 0.3329(4) -0.1219(6) 0.2918(4) 0.064(2) Uani 1 1 d . . . . .
H49A H 0.346808 -0.142144 0.319038 0.077 Uiso 1 1 calc R U . . .
C76 C 0.4177(4) 0.2690(6) 0.4271(4) 0.066(3) Uani 1 1 d . . . . .
H76A H 0.435160 0.310912 0.430815 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5571(4) 0.5251(6) 0.4223(4) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.521806 0.522518 0.406380 0.086 Uiso 1 1 calc R U . . .
C4 C 0.5573(4) 0.5387(5) 0.2166(3) 0.056(2) Uani 1 1 d . . . . .
H4A H 0.561743 0.579663 0.233726 0.085 Uiso 1 1 calc R U . . .
H4B H 0.573939 0.545657 0.200304 0.085 Uiso 1 1 calc R U . . .
H4C H 0.521676 0.530640 0.197115 0.085 Uiso 1 1 calc R U . . .
C50 C 0.3185(5) -0.1642(7) 0.2554(4) 0.078(3) Uani 1 1 d . . . . .
H50A H 0.322743 -0.212587 0.259170 0.093 Uiso 1 1 calc R U . . .
C62 C 0.5992(5) -0.0682(7) 0.4823(3) 0.080(3) Uani 1 1 d . . . . .
H62A H 0.612099 -0.060473 0.511664 0.095 Uiso 1 1 calc R U . . .
C65 C 0.6888(5) -0.0669(9) 0.4977(5) 0.098(5) Uani 1 1 d . . . . .
H65A H 0.706318 -0.072631 0.482083 0.147 Uiso 1 1 calc R U . . .
H65B H 0.695870 -0.021079 0.510705 0.147 Uiso 1 1 calc R U . . .
H65C H 0.700080 -0.102100 0.519847 0.147 Uiso 1 1 calc R U . . .
C13 C 0.5502(5) 0.5185(8) 0.4883(4) 0.087(4) Uani 1 1 d . . . . .
H13A H 0.572487 0.518722 0.519141 0.130 Uiso 1 1 calc R U . . .
H13B H 0.527162 0.557500 0.479943 0.130 Uiso 1 1 calc R U . . .
H13C H 0.531213 0.475379 0.479692 0.130 Uiso 1 1 calc R U . . .
C78 C 0.3425(5) 0.3377(7) 0.4167(4) 0.080(3) Uani 1 1 d . . . . .
H78A H 0.366130 0.375393 0.422945 0.120 Uiso 1 1 calc R U . . .
H78B H 0.313241 0.344237 0.388417 0.120 Uiso 1 1 calc R U . . .
H78C H 0.332111 0.337258 0.437797 0.120 Uiso 1 1 calc R U . . .
C52 C 0.2859(6) -0.1817(9) 0.1754(5) 0.106(5) Uani 1 1 d . . . . .
H52A H 0.272474 -0.152027 0.150323 0.159 Uiso 1 1 calc R U . . .
H52B H 0.316121 -0.204608 0.179680 0.159 Uiso 1 1 calc R U . . .
H52C H 0.261007 -0.216377 0.171267 0.159 Uiso 1 1 calc R U . . .
C26 C 0.6700(6) 0.6227(8) 0.2105(5) 0.092(4) Uani 1 1 d . . . . .
H26A H 0.670394 0.671553 0.217450 0.138 Uiso 1 1 calc R U . . .
H26B H 0.690770 0.615684 0.197898 0.138 Uiso 1 1 calc R U . . .
H26C H 0.635693 0.608534 0.190342 0.138 Uiso 1 1 calc R U . . .
O1 O 0.4486(7) 0.7289(7) 0.3589(5) 0.131(4) Uani 1 1 d . . . . .
N19 N 0.5209(8) 0.7187(7) 0.4287(6) 0.120(5) Uani 1 1 d . . . . .
C82 C 0.4994(8) 0.7479(9) 0.4501(6) 0.110(5) Uani 1 1 d . . . . .
H82A H 0.474974 0.783583 0.432267 0.132 Uiso 1 1 calc R U . . .
H82B H 0.525322 0.769723 0.476615 0.132 Uiso 1 1 calc R U . . .
C80 C 0.5764(7) 0.6965(11) 0.4544(6) 0.112(5) Uani 1 1 d . . . . .
H80A H 0.580804 0.666436 0.477897 0.134 Uiso 1 1 calc R U . . .
H80B H 0.583670 0.668327 0.435739 0.134 Uiso 1 1 calc R U . . .
C83 C 0.4719(9) 0.6876(13) 0.4606(9) 0.165(11) Uani 1 1 d . . . . .
H83A H 0.456358 0.707025 0.475769 0.247 Uiso 1 1 calc R U . . .
H83B H 0.446172 0.666393 0.434156 0.247 Uiso 1 1 calc R U . . .
H83C H 0.496328 0.652586 0.478335 0.247 Uiso 1 1 calc R U . . .
Br5 Br 0.90915(9) 0.40328(12) 0.45070(7) 0.1238(7) Uani 1 1 d . . . . .
C79 C 0.4989(13) 0.7085(11) 0.3856(9) 0.173(12) Uani 1 1 d . . . . .
H79A H 0.517052 0.688303 0.374012 0.207 Uiso 1 1 calc R U . . .
C81 C 0.6122(10) 0.7497(11) 0.4719(7) 0.132(7) Uani 1 1 d . . . . .
H81A H 0.645674 0.729567 0.487306 0.199 Uiso 1 1 calc R U . . .
H81B H 0.609325 0.779151 0.449042 0.199 Uiso 1 1 calc R U . . .
H81C H 0.606450 0.777254 0.491341 0.199 Uiso 1 1 calc R U . . .
Br4 Br 0.5591(5) 0.6910(4) 0.3049(4) 0.151(4) Uani 0.25 1 d . . P . .
O3 O 0.3025(11) -0.3045(7) 0.1188(7) 0.120(9) Uani 0.5 1 d . . P . .
H3B H 0.274740 -0.302029 0.094691 0.181 Uiso 0.5 1 d R U P . .
H3C H 0.326430 -0.287129 0.116291 0.181 Uiso 0.5 1 d R U P . .


_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
Br1 Co4 2.4029(14) . ?
Br2 Co2 2.3841(14) . ?
Co3 N14 1.892(6) . ?
Co3 N17 1.900(6) . ?
Co3 N11 1.910(7) . ?
Co3 N12 1.964(7) . ?
Co3 N15 1.969(6) . ?
Co3 N18 1.984(7) . ?
Co4 N16 1.998(6) . ?
Co4 N13 2.004(6) 2_655 ?
Co4 N4 2.013(6) 2_655 ?
Co1 N2 1.888(7) . ?
Co1 N5 1.915(7) . ?
Co1 N8 1.922(6) . ?
Co1 N6 1.961(6) . ?
Co1 N3 1.966(7) . ?
Co1 N9 1.974(6) . ?
Co2 N7 2.009(6) . ?
Co2 N1 2.009(6) 2_655 ?
Co2 N10 2.010(6) . ?
N7 C27 1.352(9) . ?
N7 C28 1.369(10) . ?
N10 C40 1.355(10) . ?
N10 C41 1.388(9) . ?
N17 C53 1.327(9) . ?
N17 C54 1.386(11) . ?
N14 C66 1.351(8) . ?
N14 C67 1.375(9) . ?
N5 C14 1.294(10) . ?
N5 C15 1.386(9) . ?
N13 C66 1.349(9) . ?
N13 C68 1.376(8) . ?
N11 C40 1.325(10) . ?
N11 C42 1.379(9) . ?
N4 C14 1.355(10) . ?
N4 C16 1.379(9) . ?
N16 C53 1.362(9) . ?
N16 C55 1.368(10) . ?
N1 C1 1.363(10) . ?
N1 C2 1.372(11) . ?
N8 C27 1.315(9) . ?
N8 C30 1.358(10) . ?
N2 C1 1.332(10) . ?
N2 C3 1.376(11) . ?
N18 C57 1.290(11) . ?
N18 C58 1.473(10) . ?
N15 C70 1.295(10) . ?
N15 C71 1.478(8) . ?
N3 C5 1.307(12) . ?
N3 C6 1.471(10) . ?
N9 C31 1.296(9) . ?
N9 C32 1.463(10) . ?
N6 C18 1.292(11) . ?
N6 C19 1.471(10) . ?
N12 C44 1.317(11) . ?
N12 C45 1.473(10) . ?
C67 C68 1.385(9) . ?
C67 C70 1.426(9) . ?
C55 C54 1.376(10) . ?
C55 C56 1.493(11) . ?
C28 C30 1.374(10) . ?
C28 C29 1.506(10) . ?
C68 C69 1.502(10) . ?
C30 C31 1.425(10) . ?
C16 C15 1.368(12) . ?
C16 C17 1.494(10) . ?
C54 C57 1.409(11) . ?
C41 C42 1.357(13) . ?
C41 C43 1.482(11) . ?
C40 H40A 0.9300 . ?
C53 H53A 0.9300 . ?
C15 C18 1.443(11) . ?
C66 H66A 0.9300 . ?
C2 C3 1.385(12) . ?
C2 C4 1.480(13) . ?
C1 H1A 0.9300 . ?
C3 C5 1.433(12) . ?
C14 H14A 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C18 H18A 0.9300 . ?
C27 H27A 0.9300 . ?
C58 C60 1.498(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C70 H70A 0.9300 . ?
C47 C48 1.370(14) . ?
C47 C46 1.394(13) . ?
C47 H47A 0.9300 . ?
C72 C73 1.382(12) . ?
C72 C77 1.377(14) . ?
C72 C71 1.520(13) . ?
C44 C42 1.426(11) . ?
C44 H44A 0.9300 . ?
C5 H5A 0.9300 . ?
C60 C61 1.378(13) . ?
C60 C59 1.399(12) . ?
C35 C34 1.391(14) . ?
C35 C36 1.387(13) . ?
C35 H35A 0.9300 . ?
C19 C20 1.501(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 C22 1.407(14) . ?
C21 C20 1.399(13) . ?
C21 H21A 0.9300 . ?
C45 C46 1.503(13) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C33 C38 1.378(11) . ?
C33 C34 1.398(13) . ?
C33 C32 1.505(13) . ?
C46 C49 1.354(15) . ?
C36 C37 1.405(14) . ?
C36 C39 1.495(14) . ?
C57 H57A 0.9300 . ?
C31 H31A 0.9300 . ?
C59 C64 1.397(12) . ?
C59 H59A 0.9300 . ?
C20 C25 1.407(14) . ?
C48 C51 1.422(17) . ?
C48 H48A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C38 C37 1.393(13) . ?
C38 H38A 0.9300 . ?
C34 H34A 0.9300 . ?
C22 C23 1.405(15) . ?
C22 H22A 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C23 C24 1.407(17) . ?
C23 C26 1.503(18) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C6 C7 1.507(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C7 C8 1.388(14) . ?
C7 C12 1.403(12) . ?
C73 C74 1.393(14) . ?
C73 H73A 0.9300 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C8 C9 1.381(13) . ?
C8 H8A 0.9300 . ?
C9 C10 1.375(16) . ?
C9 H9A 0.9300 . ?
C64 C63 1.402(16) . ?
C64 H64A 0.9300 . ?
C12 C11 1.418(13) . ?
C12 H12A 0.9300 . ?
C37 H37A 0.9300 . ?
C77 C76 1.408(16) . ?
C77 H77A 0.9300 . ?
C74 C75 1.409(16) . ?
C74 H74A 0.9300 . ?
C51 C50 1.364(19) . ?
C51 C52 1.517(18) . ?
C75 C76 1.415(13) . ?
C75 C78 1.462(17) . ?
C63 C62 1.382(18) . ?
C63 C65 1.505(15) . ?
C61 C62 1.377(16) . ?
C61 H61A 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C25 C24 1.398(16) . ?
C25 H25A 0.9300 . ?
C10 C11 1.358(18) . ?
C10 C13 1.542(15) . ?
C24 H24A 0.9300 . ?
C49 C50 1.402(17) . ?
C49 H49A 0.9300 . ?
C76 H76A 0.9300 . ?
C11 H11A 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C50 H50A 0.9300 . ?
C62 H62A 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O1 C79 1.39(3) . ?
N19 C79 1.35(3) . ?
N19 C82 1.36(2) . ?
N19 C80 1.52(2) . ?
C82 C83 1.58(3) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C80 C81 1.38(3) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C79 H79A 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
O3 H3B 0.8501 . ?
O3 H3C 0.8498 . ?

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
N14 Co3 N17 91.9(2) . . ?
N14 Co3 N11 92.3(3) . . ?
N17 Co3 N11 92.0(3) . . ?
N14 Co3 N12 174.0(3) . . ?
N17 Co3 N12 91.1(2) . . ?
N11 Co3 N12 82.4(3) . . ?
N14 Co3 N15 82.3(2) . . ?
N17 Co3 N15 173.5(3) . . ?
N11 Co3 N15 91.0(3) . . ?
N12 Co3 N15 95.0(3) . . ?
N14 Co3 N18 90.6(3) . . ?
N17 Co3 N18 81.8(3) . . ?
N11 Co3 N18 173.2(3) . . ?
N12 Co3 N18 95.0(3) . . ?
N15 Co3 N18 95.4(3) . . ?
N16 Co4 N13 105.8(2) . 2_655 ?
N16 Co4 N4 105.2(2) . 2_655 ?
N13 Co4 N4 106.0(3) 2_655 2_655 ?
N16 Co4 Br1 112.20(18) . . ?
N13 Co4 Br1 113.2(2) 2_655 . ?
N4 Co4 Br1 113.66(18) 2_655 . ?
N2 Co1 N5 91.7(3) . . ?
N2 Co1 N8 92.2(3) . . ?
N5 Co1 N8 91.8(3) . . ?
N2 Co1 N6 90.4(3) . . ?
N5 Co1 N6 82.6(3) . . ?
N8 Co1 N6 173.9(3) . . ?
N2 Co1 N3 82.6(3) . . ?
N5 Co1 N3 173.7(3) . . ?
N8 Co1 N3 91.2(3) . . ?
N6 Co1 N3 94.7(3) . . ?
N2 Co1 N9 174.1(3) . . ?
N5 Co1 N9 90.5(3) . . ?
N8 Co1 N9 82.3(3) . . ?
N6 Co1 N9 95.3(3) . . ?
N3 Co1 N9 95.5(3) . . ?
N7 Co2 N1 105.6(2) . 2_655 ?
N7 Co2 N10 104.1(3) . . ?
N1 Co2 N10 107.1(3) 2_655 . ?
N7 Co2 Br2 113.25(19) . . ?
N1 Co2 Br2 113.0(2) 2_655 . ?
N10 Co2 Br2 113.01(16) . . ?
C27 N7 C28 106.0(6) . . ?
C27 N7 Co2 122.6(5) . . ?
C28 N7 Co2 131.0(5) . . ?
C40 N10 C41 106.3(6) . . ?
C40 N10 Co2 122.2(5) . . ?
C41 N10 Co2 130.8(5) . . ?
C53 N17 C54 107.1(6) . . ?
C53 N17 Co3 138.8(5) . . ?
C54 N17 Co3 114.1(5) . . ?
C66 N14 C67 106.7(6) . . ?
C66 N14 Co3 139.1(5) . . ?
C67 N14 Co3 114.1(4) . . ?
C14 N5 C15 106.3(6) . . ?
C14 N5 Co1 140.0(5) . . ?
C15 N5 Co1 113.7(5) . . ?
C66 N13 C68 106.9(5) . . ?
C66 N13 Co4 122.2(4) . 2_655 ?
C68 N13 Co4 130.6(5) . 2_655 ?
C40 N11 C42 105.6(6) . . ?
C40 N11 Co3 139.4(5) . . ?
C42 N11 Co3 115.0(5) . . ?
C14 N4 C16 105.9(6) . . ?
C14 N4 Co4 121.9(5) . 2_655 ?
C16 N4 Co4 131.8(5) . 2_655 ?
C53 N16 C55 107.0(6) . . ?
C53 N16 Co4 121.3(5) . . ?
C55 N16 Co4 131.2(5) . . ?
C1 N1 C2 107.1(6) . . ?
C1 N1 Co2 120.6(5) . 2_655 ?
C2 N1 Co2 132.2(6) . 2_655 ?
C27 N8 C30 107.1(6) . . ?
C27 N8 Co1 139.0(5) . . ?
C30 N8 Co1 113.7(5) . . ?
C1 N2 C3 106.0(7) . . ?
C1 N2 Co1 139.4(6) . . ?
C3 N2 Co1 114.5(5) . . ?
C57 N18 C58 120.0(7) . . ?
C57 N18 Co3 113.8(5) . . ?
C58 N18 Co3 126.1(6) . . ?
C70 N15 C71 118.3(6) . . ?
C70 N15 Co3 114.3(5) . . ?
C71 N15 Co3 127.3(5) . . ?
C5 N3 C6 118.2(8) . . ?
C5 N3 Co1 113.8(6) . . ?
C6 N3 Co1 127.9(6) . . ?
C31 N9 C32 119.0(6) . . ?
C31 N9 Co1 113.1(5) . . ?
C32 N9 Co1 127.7(5) . . ?
C18 N6 C19 119.2(7) . . ?
C18 N6 Co1 114.2(5) . . ?
C19 N6 Co1 126.5(6) . . ?
C44 N12 C45 119.7(6) . . ?
C44 N12 Co3 113.2(5) . . ?
C45 N12 Co3 127.0(5) . . ?
N14 C67 C68 107.9(6) . . ?
N14 C67 C70 114.2(6) . . ?
C68 C67 C70 137.8(7) . . ?
N16 C55 C54 107.6(7) . . ?
N16 C55 C56 123.7(6) . . ?
C54 C55 C56 128.7(7) . . ?
C30 C28 N7 107.3(6) . . ?
C30 C28 C29 130.5(7) . . ?
N7 C28 C29 122.1(6) . . ?
N13 C68 C67 107.6(6) . . ?
N13 C68 C69 123.1(6) . . ?
C67 C68 C69 129.2(6) . . ?
N8 C30 C28 108.1(7) . . ?
N8 C30 C31 114.1(7) . . ?
C28 C30 C31 137.6(7) . . ?
C15 C16 N4 106.8(6) . . ?
C15 C16 C17 130.2(7) . . ?
N4 C16 C17 123.0(7) . . ?
C55 C54 N17 107.7(7) . . ?
C55 C54 C57 138.3(8) . . ?
N17 C54 C57 113.7(6) . . ?
C42 C41 N10 106.5(6) . . ?
C42 C41 C43 130.9(7) . . ?
N10 C41 C43 122.6(8) . . ?
N11 C40 N10 111.8(6) . . ?
N11 C40 H40A 124.1 . . ?
N10 C40 H40A 124.1 . . ?
N17 C53 N16 110.6(7) . . ?
N17 C53 H53A 124.7 . . ?
N16 C53 H53A 124.7 . . ?
C16 C15 N5 108.4(6) . . ?
C16 C15 C18 138.3(7) . . ?
N5 C15 C18 112.9(7) . . ?
N14 C66 N13 111.0(6) . . ?
N14 C66 H66A 124.5 . . ?
N13 C66 H66A 124.5 . . ?
N1 C2 C3 106.3(7) . . ?
N1 C2 C4 122.9(8) . . ?
C3 C2 C4 130.7(8) . . ?
N2 C1 N1 111.3(7) . . ?
N2 C1 H1A 124.4 . . ?
N1 C1 H1A 124.4 . . ?
N2 C3 C2 109.2(7) . . ?
N2 C3 C5 113.6(7) . . ?
C2 C3 C5 137.1(8) . . ?
N5 C14 N4 112.6(6) . . ?
N5 C14 H14A 123.7 . . ?
N4 C14 H14A 123.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N6 C18 C15 116.3(6) . . ?
N6 C18 H18A 121.8 . . ?
C15 C18 H18A 121.8 . . ?
N8 C27 N7 111.5(7) . . ?
N8 C27 H27A 124.3 . . ?
N7 C27 H27A 124.3 . . ?
N18 C58 C60 113.7(6) . . ?
N18 C58 H58A 108.8 . . ?
C60 C58 H58A 108.8 . . ?
N18 C58 H58B 108.8 . . ?
C60 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
N15 C70 C67 115.1(6) . . ?
N15 C70 H70A 122.5 . . ?
C67 C70 H70A 122.5 . . ?
C48 C47 C46 120.9(10) . . ?
C48 C47 H47A 119.5 . . ?
C46 C47 H47A 119.5 . . ?
C73 C72 C77 118.8(9) . . ?
C73 C72 C71 121.6(8) . . ?
C77 C72 C71 119.5(8) . . ?
N12 C44 C42 116.9(7) . . ?
N12 C44 H44A 121.6 . . ?
C42 C44 H44A 121.6 . . ?
N3 C5 C3 115.3(8) . . ?
N3 C5 H5A 122.4 . . ?
C3 C5 H5A 122.4 . . ?
C61 C60 C59 118.0(9) . . ?
C61 C60 C58 120.4(8) . . ?
C59 C60 C58 121.6(8) . . ?
C34 C35 C36 121.7(9) . . ?
C34 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
N6 C19 C20 112.4(7) . . ?
N6 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N6 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C41 C42 N11 109.8(7) . . ?
C41 C42 C44 137.6(7) . . ?
N11 C42 C44 112.5(7) . . ?
C22 C21 C20 120.7(9) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
N12 C45 C46 113.8(6) . . ?
N12 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
N12 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C38 C33 C34 117.6(8) . . ?
C38 C33 C32 120.7(8) . . ?
C34 C33 C32 121.6(7) . . ?
C49 C46 C47 119.2(10) . . ?
C49 C46 C45 119.4(9) . . ?
C47 C46 C45 121.4(9) . . ?
C37 C36 C35 117.7(9) . . ?
C37 C36 C39 119.6(8) . . ?
C35 C36 C39 122.6(10) . . ?
N18 C57 C54 116.4(8) . . ?
N18 C57 H57A 121.8 . . ?
C54 C57 H57A 121.8 . . ?
N9 C31 C30 116.7(7) . . ?
N9 C31 H31A 121.7 . . ?
C30 C31 H31A 121.7 . . ?
C64 C59 C60 121.0(8) . . ?
C64 C59 H59A 119.5 . . ?
C60 C59 H59A 119.5 . . ?
C25 C20 C21 118.8(9) . . ?
C25 C20 C19 120.4(8) . . ?
C21 C20 C19 120.8(8) . . ?
C47 C48 C51 120.7(10) . . ?
C47 C48 H48A 119.6 . . ?
C51 C48 H48A 119.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C38 C37 122.3(8) . . ?
C33 C38 H38A 118.8 . . ?
C37 C38 H38A 118.8 . . ?
C33 C34 C35 120.6(8) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C23 C22 C21 120.3(10) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
N9 C32 C33 112.9(6) . . ?
N9 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
N9 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C23 C24 118.9(10) . . ?
C22 C23 C26 120.1(11) . . ?
C24 C23 C26 121.1(11) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N3 C6 C7 113.8(7) . . ?
N3 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
N3 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C8 C7 C12 117.7(8) . . ?
C8 C7 C6 120.9(8) . . ?
C12 C7 C6 121.4(8) . . ?
C72 C73 C74 120.5(9) . . ?
C72 C73 H73A 119.8 . . ?
C74 C73 H73A 119.8 . . ?
N15 C71 C72 112.9(6) . . ?
N15 C71 H71A 109.0 . . ?
C72 C71 H71A 109.0 . . ?
N15 C71 H71B 109.0 . . ?
C72 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C7 C8 C9 121.4(10) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C10 C9 C8 120.5(10) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C59 C64 C63 119.8(9) . . ?
C59 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C7 C12 C11 120.1(10) . . ?
C7 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C36 C37 C38 120.0(7) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C72 C77 C76 121.5(9) . . ?
C72 C77 H77A 119.3 . . ?
C76 C77 H77A 119.3 . . ?
C73 C74 C75 122.4(8) . . ?
C73 C74 H74A 118.8 . . ?
C75 C74 H74A 118.8 . . ?
C50 C51 C48 116.5(11) . . ?
C50 C51 C52 123.7(13) . . ?
C48 C51 C52 119.8(13) . . ?
C74 C75 C76 116.1(10) . . ?
C74 C75 C78 123.3(9) . . ?
C76 C75 C78 120.6(10) . . ?
C62 C63 C64 118.5(9) . . ?
C62 C63 C65 119.9(12) . . ?
C64 C63 C65 121.6(12) . . ?
C62 C61 C60 121.6(10) . . ?
C62 C61 H61A 119.2 . . ?
C60 C61 H61A 119.2 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C24 C25 C20 120.7(10) . . ?
C24 C25 H25A 119.7 . . ?
C20 C25 H25A 119.7 . . ?
C11 C10 C9 120.2(10) . . ?
C11 C10 C13 118.4(10) . . ?
C9 C10 C13 121.4(11) . . ?
C25 C24 C23 120.5(10) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C50 C49 C46 119.7(11) . . ?
C50 C49 H49A 120.1 . . ?
C46 C49 H49A 120.1 . . ?
C77 C76 C75 120.6(10) . . ?
C77 C76 H76A 119.7 . . ?
C75 C76 H76A 119.7 . . ?
C10 C11 C12 120.1(10) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C49 C50 C51 122.8(11) . . ?
C49 C50 H50A 118.6 . . ?
C51 C50 H50A 118.6 . . ?
C61 C62 C63 121.2(10) . . ?
C61 C62 H62A 119.4 . . ?
C63 C62 H62A 119.4 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C79 N19 C82 127(2) . . ?
C79 N19 C80 114(2) . . ?
C82 N19 C80 118.7(18) . . ?
N19 C82 C83 108.1(16) . . ?
N19 C82 H82A 110.1 . . ?
C83 C82 H82A 110.1 . . ?
N19 C82 H82B 110.1 . . ?
C83 C82 H82B 110.1 . . ?
H82A C82 H82B 108.4 . . ?
C81 C80 N19 116.8(18) . . ?
C81 C80 H80A 108.1 . . ?
N19 C80 H80A 108.1 . . ?
C81 C80 H80B 108.1 . . ?
N19 C80 H80B 108.1 . . ?
H80A C80 H80B 107.3 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N19 C79 O1 119(3) . . ?
N19 C79 H79A 120.7 . . ?
O1 C79 H79A 120.7 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
H3B O3 H3C 109.5 . . ?

_refine_diff_density_max         2.275
_refine_diff_density_min         -3.448
_refine_diff_density_rms         0.191


####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1872746'
loop_
_audit_author_name
_audit_author_address
'Dong Luo' 'Jinan University'
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-04-02 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         
'[Co8 (C12 H11 Br N3)12 Br4],3Br (N O3) (C5 H11 N O) 1.5(C2 H6 O) 5.5(H2O)'
_chemical_formula_sum            'C162 H185 Br19 Co8 N40 O13'
_chemical_formula_weight         4890.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.59463(19)
_cell_length_b                   19.52250(12)
_cell_length_c                   33.3193(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.4609(7)
_cell_angle_gamma                90
_cell_volume                     18645.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.1(2)
_cell_measurement_reflns_used    28868
_cell_measurement_theta_min      3.0490
_cell_measurement_theta_max      78.0420

_exptl_crystal_description       block
_exptl_crystal_colour            atrovirens
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_F_000             8964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    10.652
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31177
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.1(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            42411
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.831
_diffrn_reflns_theta_max         78.431
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             18964
_reflns_number_gt                17813
_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.
 
 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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1359P)²+195.3255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18964
_refine_ls_number_parameters     996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.2133
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Co1 Co 0.85178(3) -0.18791(5) 0.16101(3) 0.02111(19) Uani 1 1 d . . . . .
Co2 Co 1.04231(3) -0.17926(5) 0.15106(3) 0.02189(19) Uani 1 1 d . . . . .
Co3 Co 1.04525(3) 0.12466(5) 0.13655(2) 0.02078(19) Uani 1 1 d . . . . .
Co4 Co 0.86722(3) 0.11725(5) 0.17291(3) 0.02142(19) Uani 1 1 d . . . . .
C1 C 0.7787(2) 0.0402(3) 0.2016(2) 0.0340(13) Uani 1 1 d . . . . .
H1A H 0.788242 0.087039 0.201914 0.051 Uiso 1 1 calc R U . . .
H1B H 0.747420 0.035019 0.181644 0.051 Uiso 1 1 calc R U . . .
H1C H 0.779653 0.027321 0.229731 0.051 Uiso 1 1 calc R U . . .
C2 C 0.81111(18) -0.0052(3) 0.18834(17) 0.0259(11) Uani 1 1 d . . . . .
C3 C 0.86932(18) -0.0342(3) 0.16842(16) 0.0238(10) Uani 1 1 d . . . . .
H3A H 0.895690 -0.031311 0.160705 0.029 Uiso 1 1 calc R U . . .
C4 C 0.81097(18) -0.0744(3) 0.18354(16) 0.0256(11) Uani 1 1 d . . . . .
C5 C 0.78230(19) -0.1313(3) 0.18521(18) 0.0278(11) Uani 1 1 d . . . . .
H5A H 0.756324 -0.126381 0.193338 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7654(2) -0.2500(3) 0.1744(2) 0.0299(12) Uani 1 1 d . . . . .
H6A H 0.758890 -0.273926 0.147420 0.036 Uiso 1 1 calc R U . . .
H6B H 0.735865 -0.234631 0.175918 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7876(2) -0.2993(3) 0.2106(2) 0.0306(12) Uani 1 1 d . . . . .
C8 C 0.8097(2) -0.2782(3) 0.2526(2) 0.0327(12) Uani 1 1 d . . . . .
H8A H 0.810472 -0.231792 0.259010 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8305(2) -0.3243(4) 0.2852(2) 0.0380(14) Uani 1 1 d . . . . .
H9A H 0.845471 -0.309438 0.313200 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8285(3) -0.3928(4) 0.2749(2) 0.0444(16) Uani 1 1 d . . . . .
C11 C 0.8049(3) -0.4166(4) 0.2337(3) 0.0473(17) Uani 1 1 d . . . . .
H11A H 0.802772 -0.463362 0.227853 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7849(3) -0.3703(3) 0.2020(2) 0.0387(14) Uani 1 1 d . . . . .
H12A H 0.769276 -0.385667 0.174204 0.046 Uiso 1 1 calc R U . . .
C13 C 0.9554(3) -0.3354(3) 0.2969(2) 0.0384(14) Uani 1 1 d . . . . .
H13A H 0.949805 -0.375240 0.278941 0.058 Uiso 1 1 calc R U . . .
H13B H 0.988342 -0.326530 0.308632 0.058 Uiso 1 1 calc R U . . .
H13C H 0.943790 -0.343141 0.319826 0.058 Uiso 1 1 calc R U . . .
C14 C 0.93107(19) -0.2752(3) 0.27108(17) 0.0260(11) Uani 1 1 d . . . . .
C15 C 0.90707(18) -0.1693(3) 0.25550(15) 0.0219(10) Uani 1 1 d . . . . .
H15A H 0.902826 -0.122727 0.258576 0.026 Uiso 1 1 calc R U . . .
C16 C 0.90398(19) -0.2706(3) 0.22813(17) 0.0261(11) Uani 1 1 d . . . . .
C17 C 0.8847(2) -0.3158(3) 0.19291(18) 0.0271(11) Uani 1 1 d . . . . .
H17A H 0.891394 -0.362381 0.195028 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8360(2) -0.3331(3) 0.12079(18) 0.0298(12) Uani 1 1 d . . . . .
H18A H 0.803543 -0.320371 0.107080 0.036 Uiso 1 1 calc R U . . .
H18B H 0.836947 -0.379998 0.130691 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8601(2) -0.3295(3) 0.08808(18) 0.0284(11) Uani 1 1 d . . . . .
C20 C 0.9083(2) -0.3320(3) 0.1002(2) 0.0322(12) Uani 1 1 d . . . . .
H20A H 0.926396 -0.335668 0.129085 0.039 Uiso 1 1 calc R U . . .
C21 C 0.9300(2) -0.3292(4) 0.0702(2) 0.0361(13) Uani 1 1 d . . . . .
H21A H 0.962290 -0.331352 0.078335 0.043 Uiso 1 1 calc R U . . .
C22 C 0.9018(2) -0.3231(3) 0.0271(2) 0.0367(14) Uani 1 1 d . . . . .
C23 C 0.8539(3) -0.3193(4) 0.0140(2) 0.0413(15) Uani 1 1 d . . . . .
H23A H 0.835855 -0.314624 -0.014841 0.050 Uiso 1 1 calc R U . . .
C24 C 0.8332(2) -0.3227(4) 0.04490(19) 0.0363(14) Uani 1 1 d . . . . .
H24A H 0.800868 -0.320368 0.036693 0.044 Uiso 1 1 calc R U . . .
C25 C 0.9475(2) -0.1521(4) 0.05562(17) 0.0321(12) Uani 1 1 d . . . . .
H25A H 0.980581 -0.151869 0.061622 0.048 Uiso 1 1 calc R U . . .
H25B H 0.933500 -0.188728 0.036175 0.048 Uiso 1 1 calc R U . . .
H25C H 0.934482 -0.109187 0.042894 0.048 Uiso 1 1 calc R U . . .
C26 C 0.93819(19) -0.1621(3) 0.09634(16) 0.0240(10) Uani 1 1 d . . . . .
C27 C 0.95166(18) -0.1791(3) 0.16448(16) 0.0226(10) Uani 1 1 d . . . . .
H27A H 0.967313 -0.185971 0.193620 0.027 Uiso 1 1 calc R U . . .
C28 C 0.89663(19) -0.1656(3) 0.10289(16) 0.0238(10) Uani 1 1 d . . . . .
C29 C 0.84766(19) -0.1649(3) 0.07794(16) 0.0247(10) Uani 1 1 d . . . . .
H29A H 0.836732 -0.157717 0.048490 0.030 Uiso 1 1 calc R U . . .
C30 C 0.76931(19) -0.1724(3) 0.07494(18) 0.0318(12) Uani 1 1 d . . . . .
H30A H 0.754499 -0.209907 0.084382 0.038 Uiso 1 1 calc R U . . .
H30B H 0.763788 -0.179032 0.044715 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7468(2) -0.1061(3) 0.08056(18) 0.0312(12) Uani 1 1 d . . . . .
C32 C 0.7655(2) -0.0429(4) 0.0749(2) 0.0396(14) Uani 1 1 d . . . . .
H32A H 0.793166 -0.041976 0.069203 0.048 Uiso 1 1 calc R U . . .
C33 C 0.7439(2) 0.0182(4) 0.0777(2) 0.0424(15) Uani 1 1 d . . . . .
H33A H 0.756845 0.059797 0.074071 0.051 Uiso 1 1 calc R U . . .
C34 C 0.7025(2) 0.0165(4) 0.0859(2) 0.0442(16) Uani 1 1 d . . . . .
C35 C 0.6832(2) -0.0451(4) 0.0918(2) 0.0428(15) Uani 1 1 d . . . . .
H35A H 0.655339 -0.045723 0.097143 0.051 Uiso 1 1 calc R U . . .
C36 C 0.7059(2) -0.1063(4) 0.0896(2) 0.0363(13) Uani 1 1 d . . . . .
H36A H 0.693371 -0.147732 0.094260 0.044 Uiso 1 1 calc R U . . .
C37 C 0.8599(2) 0.0905(4) 0.06708(18) 0.0348(13) Uani 1 1 d . . . . .
H37A H 0.836767 0.090238 0.080539 0.052 Uiso 1 1 calc R U . . .
H37B H 0.853699 0.127694 0.046988 0.052 Uiso 1 1 calc R U . . .
H37C H 0.858718 0.047984 0.052312 0.052 Uiso 1 1 calc R U . . .
C38 C 0.90726(18) 0.0994(3) 0.10047(16) 0.0248(11) Uani 1 1 d . . . . .
C39 C 0.96046(18) 0.1169(3) 0.16363(16) 0.0232(10) Uani 1 1 d . . . . .
H39A H 0.974496 0.123640 0.192990 0.028 Uiso 1 1 calc R U . . .
C40 C 0.95048(19) 0.1029(3) 0.09650(16) 0.0253(11) Uani 1 1 d . . . . .
C41 C 0.96926(19) 0.1022(3) 0.06321(17) 0.0272(11) Uani 1 1 d . . . . .
H41A H 0.950580 0.094984 0.034787 0.033 Uiso 1 1 calc R U . . .
C42 C 1.03534(19) 0.1112(3) 0.04121(16) 0.0278(11) Uani 1 1 d . . . . .
H42A H 1.054875 0.151446 0.044552 0.033 Uiso 1 1 calc R U . . .
H42B H 1.010987 0.113664 0.013227 0.033 Uiso 1 1 calc R U . . .
C43 C 1.06445(19) 0.0481(3) 0.04314(16) 0.0281(11) Uani 1 1 d . . . . .
C44 C 1.1082(2) 0.0551(3) 0.03882(17) 0.0303(12) Uani 1 1 d . . . . .
H44A H 1.118689 0.098375 0.034732 0.036 Uiso 1 1 calc R U . . .
C45 C 1.1360(2) -0.0019(4) 0.04057(18) 0.0345(13) Uani 1 1 d . . . . .
H45A H 1.164706 0.002713 0.037058 0.041 Uiso 1 1 calc R U . . .
C46 C 1.1205(2) -0.0653(3) 0.04757(18) 0.0336(13) Uani 1 1 d . . . . .
C47 C 1.0768(2) -0.0735(3) 0.05181(17) 0.0327(13) Uani 1 1 d . . . . .
H47A H 1.066539 -0.116729 0.056359 0.039 Uiso 1 1 calc R U . . .
C48 C 1.0494(2) -0.0170(3) 0.04916(16) 0.0301(12) Uani 1 1 d . . . . .
H48A H 1.020111 -0.022312 0.051427 0.036 Uiso 1 1 calc R U . . .
C49 C 1.1498(2) -0.1027(4) 0.1617(2) 0.0335(13) Uani 1 1 d . . . . .
H49A H 1.141531 -0.149402 0.164671 0.050 Uiso 1 1 calc R U . . .
H49B H 1.159919 -0.098888 0.137596 0.050 Uiso 1 1 calc R U . . .
H49C H 1.174583 -0.088769 0.187240 0.050 Uiso 1 1 calc R U . . .
C50 C 1.10839(18) -0.0578(3) 0.15496(15) 0.0239(10) Uani 1 1 d . . . . .
C51 C 1.03734(18) -0.0285(3) 0.14808(15) 0.0227(10) Uani 1 1 d . . . . .
H51A H 1.006499 -0.031365 0.146689 0.027 Uiso 1 1 calc R U . . .
C52 C 1.10352(18) 0.0117(3) 0.14920(15) 0.0241(10) Uani 1 1 d . . . . .
C53 C 1.13016(18) 0.0677(3) 0.14233(16) 0.0257(11) Uani 1 1 d . . . . .
H53A H 1.160728 0.062607 0.143286 0.031 Uiso 1 1 calc R U . . .
C54 C 1.1339(2) 0.1864(3) 0.12756(17) 0.0273(11) Uani 1 1 d . . . . .
H54A H 1.113503 0.212025 0.103308 0.033 Uiso 1 1 calc R U . . .
H54B H 1.160541 0.171213 0.120503 0.033 Uiso 1 1 calc R U . . .
C55 C 1.15067(19) 0.2330(3) 0.16622(18) 0.0274(11) Uani 1 1 d . . . . .
C56 C 1.1452(2) 0.3039(3) 0.1606(2) 0.0314(12) Uani 1 1 d . . . . .
H56A H 1.128708 0.321572 0.133618 0.038 Uiso 1 1 calc R U . . .
C57 C 1.1644(2) 0.3481(3) 0.1950(2) 0.0355(13) Uani 1 1 d . . . . .
H57A H 1.161184 0.395342 0.191371 0.043 Uiso 1 1 calc R U . . .
C58 C 1.1884(2) 0.3197(3) 0.2351(2) 0.0343(13) Uani 1 1 d . . . . .
C59 C 1.1931(2) 0.2502(3) 0.24185(19) 0.0310(12) Uani 1 1 d . . . . .
H59A H 1.208817 0.232590 0.269017 0.037 Uiso 1 1 calc R U . . .
C60 C 1.17355(19) 0.2068(3) 0.20693(17) 0.0278(11) Uani 1 1 d . . . . .
H60A H 1.175887 0.159569 0.210946 0.033 Uiso 1 1 calc R U . . .
C61 C 1.0893(3) 0.2738(4) 0.2800(2) 0.0454(17) Uani 1 1 d . . . . .
H61A H 1.077522 0.313781 0.262822 0.068 Uiso 1 1 calc R U . . .
H61B H 1.072385 0.266679 0.299022 0.068 Uiso 1 1 calc R U . . .
H61C H 1.121817 0.280180 0.296377 0.068 Uiso 1 1 calc R U . . .
C62 C 1.0836(2) 0.2132(3) 0.25167(17) 0.0292(11) Uani 1 1 d . . . . .
C63 C 1.08716(17) 0.1064(3) 0.23292(15) 0.0224(10) Uani 1 1 d . . . . .
H63A H 1.092554 0.059449 0.234759 0.027 Uiso 1 1 calc R U . . .
C64 C 1.06549(19) 0.2082(3) 0.20743(17) 0.0261(11) Uani 1 1 d . . . . .
C65 C 1.0486(2) 0.2532(3) 0.17178(17) 0.0276(11) Uani 1 1 d . . . . .
H65A H 1.045791 0.300117 0.174959 0.033 Uiso 1 1 calc R U . . .
C66 C 1.0205(2) 0.2681(3) 0.09631(18) 0.0307(12) Uani 1 1 d . . . . .
H66A H 1.033857 0.251985 0.075570 0.037 Uiso 1 1 calc R U . . .
H66B H 1.031753 0.314397 0.104317 0.037 Uiso 1 1 calc R U . . .
C67 C 0.9679(2) 0.2704(3) 0.07502(18) 0.0286(11) Uani 1 1 d . . . . .
C68 C 0.9380(2) 0.2706(4) 0.0986(2) 0.0364(13) Uani 1 1 d . . . . .
H68A H 0.950454 0.268089 0.128307 0.044 Uiso 1 1 calc R U . . .
C69 C 0.8904(2) 0.2746(4) 0.0783(2) 0.0377(14) Uani 1 1 d . . . . .
H69A H 0.870673 0.273668 0.094169 0.045 Uiso 1 1 calc R U . . .
C70 C 0.8725(2) 0.2799(3) 0.0347(2) 0.0351(13) Uani 1 1 d . . . . .
C71 C 0.9011(2) 0.2813(4) 0.0102(2) 0.0379(14) Uani 1 1 d . . . . .
H71A H 0.888440 0.286177 -0.019428 0.045 Uiso 1 1 calc R U . . .
C72 C 0.9489(2) 0.2754(3) 0.03065(19) 0.0335(13) Uani 1 1 d . . . . .
H72A H 0.968411 0.274798 0.014601 0.040 Uiso 1 1 calc R U . . .
C73 C 1.1656(4) 0.3976(6) 0.3645(3) 0.074(3) Uani 1 1 d . . . . .
H73A H 1.156327 0.351757 0.354834 0.111 Uiso 1 1 calc R U . . .
H73B H 1.145823 0.414872 0.379111 0.111 Uiso 1 1 calc R U . . .
H73C H 1.162888 0.426308 0.340393 0.111 Uiso 1 1 calc R U . . .
C74 C 1.2150(4) 0.3973(4) 0.3945(3) 0.062(2) Uani 1 1 d . . . . .
H74A H 1.217615 0.367337 0.418437 0.074 Uiso 1 1 calc R U . . .
H74B H 1.234672 0.378767 0.379739 0.074 Uiso 1 1 calc R U . . .
C75 C 1.1843(4) 0.4885(6) 0.4571(3) 0.072(3) Uani 1 1 d . . . . .
H75A H 1.186852 0.501334 0.485662 0.107 Uiso 1 1 calc R U . . .
H75B H 1.165926 0.521930 0.437184 0.107 Uiso 1 1 calc R U . . .
H75C H 1.169493 0.444494 0.450400 0.107 Uiso 1 1 calc R U . . .
C76 C 1.2311(3) 0.4850(5) 0.4542(3) 0.060(2) Uani 1 1 d . . . . .
H76A H 1.245886 0.529362 0.461915 0.072 Uiso 1 1 calc R U . . .
H76B H 1.249446 0.452083 0.475103 0.072 Uiso 1 1 calc R U . . .
C77 C 1.2514(3) 0.5044(4) 0.3887(2) 0.0483(18) Uani 1 1 d . . . . .
H77A H 1.260735 0.548048 0.399534 0.058 Uiso 1 1 calc R U . . .
N1 N 0.93275(16) -0.2114(2) 0.28806(14) 0.0251(9) Uani 1 1 d . . . . .
N2 N 0.88914(15) -0.2032(2) 0.21930(14) 0.0225(9) Uani 1 1 d . . . . .
N3 N 0.85736(16) -0.2884(3) 0.15773(14) 0.0257(9) Uani 1 1 d . . . . .
N4 N 0.84798(15) 0.0206(2) 0.17864(14) 0.0242(9) Uani 1 1 d . . . . .
N5 N 0.84807(15) -0.0922(2) 0.17076(13) 0.0221(8) Uani 1 1 d . . . . .
N6 N 0.79445(16) -0.1897(3) 0.17484(15) 0.0264(10) Uani 1 1 d . . . . .
N7 N 0.97323(16) -0.1706(2) 0.13522(14) 0.0231(9) Uani 1 1 d . . . . .
N8 N 0.90584(15) -0.1764(2) 0.14629(13) 0.0221(9) Uani 1 1 d . . . . .
N9 N 0.81987(16) -0.1749(2) 0.09870(14) 0.0252(9) Uani 1 1 d . . . . .
N10 N 0.91373(15) 0.1091(2) 0.14328(13) 0.0229(9) Uani 1 1 d . . . . .
N11 N 0.98353(15) 0.1138(2) 0.13683(13) 0.0222(9) Uani 1 1 d . . . . .
N12 N 1.01372(16) 0.1120(3) 0.07441(14) 0.0260(9) Uani 1 1 d . . . . .
N13 N 1.06588(15) -0.0831(2) 0.15353(13) 0.0239(9) Uani 1 1 d . . . . .
N14 N 1.05803(15) 0.0293(2) 0.14494(13) 0.0220(9) Uani 1 1 d . . . . .
N15 N 1.10873(16) 0.1261(2) 0.13467(13) 0.0247(9) Uani 1 1 d . . . . .
N16 N 1.09732(16) 0.1487(2) 0.26698(14) 0.0244(9) Uani 1 1 d . . . . .
N17 N 1.06851(15) 0.1405(2) 0.19652(14) 0.0231(9) Uani 1 1 d . . . . .
N18 N 1.03755(16) 0.2243(3) 0.13459(14) 0.0260(9) Uani 1 1 d . . . . .
N19 N 1.2322(2) 0.4653(3) 0.4110(2) 0.0506(15) Uani 1 1 d . . . . .
O1 O 1.2580(2) 0.4892(3) 0.35567(16) 0.0514(13) Uani 1 1 d . . . . .
Br1 Br 0.93024(3) -0.31941(5) -0.01559(3) 0.0518(2) Uani 1 1 d . . . . .
Br2 Br 0.85977(4) -0.45722(5) 0.31840(3) 0.0647(3) Uani 1 1 d . . . . .
Br3 Br 0.67206(3) 0.10038(5) 0.08793(3) 0.0648(3) Uani 1 1 d . . . . .
Br4 Br 0.80640(2) 0.28418(4) 0.00628(3) 0.04712(19) Uani 1 1 d . . . . .
Br5 Br 1.21776(3) 0.38017(4) 0.28182(2) 0.04595(19) Uani 1 1 d . . . . .
Br6 Br 1.15992(3) -0.14228(4) 0.05219(2) 0.04459(18) Uani 1 1 d . . . . .
Br7 Br 1.06326(2) -0.25152(4) 0.10287(2) 0.03574(16) Uani 1 1 d . . . . .
Br8 Br 0.80459(2) 0.19100(4) 0.13635(2) 0.03732(17) Uani 1 1 d . . . . .
Br9 Br 0.70342(3) -0.33228(4) 0.04625(3) 0.0508(2) Uani 1 1 d . . . . .
Br10 Br 1.000000 -0.02961(14) 0.250000 0.1136(7) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N8 1.896(5) . ?
Co1 N2 1.901(4) . ?
Co1 N5 1.907(5) . ?
Co1 N6 1.964(5) . ?
Co1 N9 1.978(5) . ?
Co1 N3 1.975(5) . ?
Co2 N7 1.999(5) . ?
Co2 N1 2.002(4) 2_755 ?
Co2 N13 2.002(5) . ?
Co2 Br7 2.3870(10) . ?
Co3 N14 1.903(5) . ?
Co3 N17 1.897(4) . ?
Co3 N11 1.903(5) . ?
Co3 N18 1.958(5) . ?
Co3 N15 1.965(5) . ?
Co3 N12 1.970(4) . ?
Co4 N10 2.001(4) . ?
Co4 N4 2.006(5) . ?
Co4 N16 2.012(4) 2_755 ?
Co4 Br8 2.3658(10) . ?
C1 C2 1.508(8) . ?
C2 C4 1.359(9) . ?
C2 N4 1.373(7) . ?
C3 N5 1.321(7) . ?
C3 N4 1.358(7) . ?
C4 N5 1.389(7) . ?
C4 C5 1.430(8) . ?
C5 N6 1.282(8) . ?
C6 N6 1.472(7) . ?
C6 C7 1.507(9) . ?
C7 C8 1.385(9) . ?
C7 C12 1.413(9) . ?
C8 C9 1.383(9) . ?
C9 C10 1.376(11) . ?
C10 C11 1.391(11) . ?
C10 Br2 1.905(7) . ?
C11 C12 1.363(11) . ?
C13 C14 1.493(8) . ?
C14 N1 1.362(7) . ?
C14 C16 1.384(7) . ?
C15 N2 1.315(7) . ?
C15 N1 1.368(7) . ?
C16 N2 1.390(7) . ?
C16 C17 1.421(8) . ?
C17 N3 1.294(8) . ?
C18 N3 1.463(7) . ?
C18 C19 1.516(8) . ?
C19 C20 1.387(8) . ?
C19 C24 1.392(8) . ?
C20 C21 1.381(9) . ?
C21 C22 1.396(9) . ?
C22 C23 1.379(10) . ?
C22 Br1 1.911(6) . ?
C23 C24 1.386(9) . ?
C25 C26 1.494(7) . ?
C26 C28 1.365(8) . ?
C26 N7 1.373(6) . ?
C27 N8 1.319(7) . ?
C27 N7 1.365(7) . ?
C28 N8 1.389(6) . ?
C28 C29 1.437(7) . ?
C29 N9 1.285(8) . ?
C30 N9 1.472(7) . ?
C30 C31 1.507(9) . ?
C31 C36 1.387(9) . ?
C31 C32 1.401(9) . ?
C32 C33 1.383(11) . ?
C33 C34 1.385(10) . ?
C34 C35 1.384(11) . ?
C34 Br3 1.897(8) . ?
C35 C36 1.397(10) . ?
C37 C38 1.498(7) . ?
C38 C40 1.376(8) . ?
C38 N10 1.383(6) . ?
C39 N11 1.319(7) . ?
C39 N10 1.360(7) . ?
C40 N11 1.387(6) . ?
C40 C41 1.416(7) . ?
C41 N12 1.293(7) . ?
C42 N12 1.474(7) . ?
C42 C43 1.508(9) . ?
C43 C48 1.391(9) . ?
C43 C44 1.401(8) . ?
C44 C45 1.391(10) . ?
C45 C46 1.375(10) . ?
C46 C47 1.402(9) . ?
C46 Br6 1.899(7) . ?
C47 C48 1.370(10) . ?
C49 C50 1.491(8) . ?
C50 C52 1.370(8) . ?
C50 N13 1.376(7) . ?
C51 N14 1.315(7) . ?
C51 N13 1.350(7) . ?
C52 N14 1.392(7) . ?
C52 C53 1.430(8) . ?
C53 N15 1.295(8) . ?
C54 N15 1.471(7) . ?
C54 C55 1.513(8) . ?
C55 C60 1.389(8) . ?
C55 C56 1.398(9) . ?
C56 C57 1.391(9) . ?
C57 C58 1.397(9) . ?
C58 C59 1.375(9) . ?
C58 Br5 1.908(6) . ?
C59 C60 1.394(8) . ?
C61 C62 1.485(8) . ?
C62 N16 1.368(8) . ?
C62 C64 1.385(7) . ?
C63 N17 1.325(7) . ?
C63 N16 1.349(7) . ?
C64 N17 1.383(7) . ?
C64 C65 1.421(8) . ?
C65 N18 1.294(7) . ?
C66 N18 1.472(7) . ?
C66 C67 1.515(8) . ?
C67 C72 1.390(8) . ?
C67 C68 1.398(9) . ?
C68 C69 1.377(9) . ?
C69 C70 1.368(9) . ?
C70 C71 1.391(10) . ?
C70 Br4 1.911(6) . ?
C71 C72 1.385(9) . ?
C73 C74 1.493(15) . ?
C74 N19 1.462(10) . ?
C75 C76 1.470(14) . ?
C76 N19 1.503(11) . ?
C77 O1 1.224(10) . ?
C77 N19 1.334(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Co1 N2 90.88(18) . . ?
N8 Co1 N5 92.14(19) . . ?
N2 Co1 N5 91.71(19) . . ?
N8 Co1 N6 174.0(2) . . ?
N2 Co1 N6 91.42(19) . . ?
N5 Co1 N6 82.3(2) . . ?
N8 Co1 N9 82.44(19) . . ?
N2 Co1 N9 172.9(2) . . ?
N5 Co1 N9 90.91(19) . . ?
N6 Co1 N9 95.46(19) . . ?
N8 Co1 N3 90.2(2) . . ?
N2 Co1 N3 82.42(19) . . ?
N5 Co1 N3 173.72(18) . . ?
N6 Co1 N3 95.6(2) . . ?
N9 Co1 N3 95.17(19) . . ?
N7 Co2 N1 106.70(18) . 2_755 ?
N7 Co2 N13 105.30(19) . . ?
N1 Co2 N13 104.33(18) 2_755 . ?
N7 Co2 Br7 112.36(13) . . ?
N1 Co2 Br7 113.55(14) 2_755 . ?
N13 Co2 Br7 113.85(13) . . ?
N14 Co3 N17 91.28(19) . . ?
N14 Co3 N11 92.51(19) . . ?
N17 Co3 N11 91.17(19) . . ?
N14 Co3 N18 173.31(18) . . ?
N17 Co3 N18 82.53(19) . . ?
N11 Co3 N18 90.2(2) . . ?
N14 Co3 N15 82.2(2) . . ?
N17 Co3 N15 91.16(19) . . ?
N11 Co3 N15 174.2(2) . . ?
N18 Co3 N15 95.4(2) . . ?
N14 Co3 N12 91.80(19) . . ?
N17 Co3 N12 173.1(2) . . ?
N11 Co3 N12 82.48(19) . . ?
N18 Co3 N12 94.6(2) . . ?
N15 Co3 N12 95.42(19) . . ?
N10 Co4 N4 104.79(19) . . ?
N10 Co4 N16 106.65(18) . 2_755 ?
N4 Co4 N16 105.46(18) . 2_755 ?
N10 Co4 Br8 112.45(13) . . ?
N4 Co4 Br8 114.19(13) . . ?
N16 Co4 Br8 112.62(14) 2_755 . ?
C4 C2 N4 107.8(5) . . ?
C4 C2 C1 130.0(5) . . ?
N4 C2 C1 122.2(5) . . ?
N5 C3 N4 111.7(5) . . ?
C2 C4 N5 108.4(5) . . ?
C2 C4 C5 138.2(5) . . ?
N5 C4 C5 113.3(5) . . ?
N6 C5 C4 116.2(5) . . ?
N6 C6 C7 113.6(5) . . ?
C8 C7 C12 118.0(6) . . ?
C8 C7 C6 122.9(6) . . ?
C12 C7 C6 119.0(6) . . ?
C9 C8 C7 121.9(6) . . ?
C10 C9 C8 117.9(6) . . ?
C9 C10 C11 122.3(7) . . ?
C9 C10 Br2 119.1(6) . . ?
C11 C10 Br2 118.6(6) . . ?
C12 C11 C10 118.8(7) . . ?
C11 C12 C7 121.0(7) . . ?
N1 C14 C16 107.0(5) . . ?
N1 C14 C13 122.8(5) . . ?
C16 C14 C13 130.2(5) . . ?
N2 C15 N1 111.5(5) . . ?
C14 C16 N2 108.3(5) . . ?
C14 C16 C17 137.7(6) . . ?
N2 C16 C17 113.7(5) . . ?
N3 C17 C16 116.2(5) . . ?
N3 C18 C19 113.0(5) . . ?
C20 C19 C24 119.3(6) . . ?
C20 C19 C18 121.6(5) . . ?
C24 C19 C18 119.1(5) . . ?
C21 C20 C19 121.2(6) . . ?
C20 C21 C22 117.9(6) . . ?
C23 C22 C21 122.5(6) . . ?
C23 C22 Br1 118.2(5) . . ?
C21 C22 Br1 119.3(5) . . ?
C22 C23 C24 118.2(6) . . ?
C23 C24 C19 120.9(6) . . ?
C28 C26 N7 107.9(4) . . ?
C28 C26 C25 129.5(5) . . ?
N7 C26 C25 122.6(5) . . ?
N8 C27 N7 111.6(4) . . ?
C26 C28 N8 108.2(4) . . ?
C26 C28 C29 138.4(5) . . ?
N8 C28 C29 113.2(5) . . ?
N9 C29 C28 116.1(5) . . ?
N9 C30 C31 113.7(5) . . ?
C36 C31 C32 118.3(6) . . ?
C36 C31 C30 120.7(6) . . ?
C32 C31 C30 120.9(6) . . ?
C33 C32 C31 121.6(6) . . ?
C34 C33 C32 119.0(7) . . ?
C33 C34 C35 120.9(7) . . ?
C33 C34 Br3 118.7(6) . . ?
C35 C34 Br3 120.4(6) . . ?
C36 C35 C34 119.5(6) . . ?
C31 C36 C35 120.8(6) . . ?
C40 C38 N10 107.3(4) . . ?
C40 C38 C37 130.4(5) . . ?
N10 C38 C37 122.3(5) . . ?
N11 C39 N10 112.1(4) . . ?
C38 C40 N11 108.3(4) . . ?
C38 C40 C41 137.9(5) . . ?
N11 C40 C41 113.7(5) . . ?
N12 C41 C40 116.5(5) . . ?
N12 C42 C43 112.9(5) . . ?
C48 C43 C44 118.7(6) . . ?
C48 C43 C42 122.1(5) . . ?
C44 C43 C42 119.1(5) . . ?
C45 C44 C43 120.6(6) . . ?
C46 C45 C44 119.0(6) . . ?
C45 C46 C47 121.2(6) . . ?
C45 C46 Br6 118.6(5) . . ?
C47 C46 Br6 120.2(5) . . ?
C48 C47 C46 119.0(6) . . ?
C47 C48 C43 121.3(6) . . ?
C52 C50 N13 107.2(5) . . ?
C52 C50 C49 130.4(5) . . ?
N13 C50 C49 122.4(5) . . ?
N14 C51 N13 112.4(5) . . ?
C50 C52 N14 108.3(5) . . ?
C50 C52 C53 137.7(5) . . ?
N14 C52 C53 113.6(5) . . ?
N15 C53 C52 115.3(5) . . ?
N15 C54 C55 112.7(4) . . ?
C60 C55 C56 119.5(5) . . ?
C60 C55 C54 121.0(5) . . ?
C56 C55 C54 119.5(5) . . ?
C57 C56 C55 120.5(6) . . ?
C56 C57 C58 118.2(6) . . ?
C59 C58 C57 122.5(6) . . ?
C59 C58 Br5 119.1(5) . . ?
C57 C58 Br5 118.4(5) . . ?
C58 C59 C60 118.4(6) . . ?
C59 C60 C55 120.9(6) . . ?
N16 C62 C64 106.8(5) . . ?
N16 C62 C61 122.9(5) . . ?
C64 C62 C61 130.3(6) . . ?
N17 C63 N16 111.2(5) . . ?
N17 C64 C62 108.0(5) . . ?
N17 C64 C65 114.1(5) . . ?
C62 C64 C65 137.7(6) . . ?
N18 C65 C64 115.4(5) . . ?
N18 C66 C67 114.8(5) . . ?
C72 C67 C68 119.0(5) . . ?
C72 C67 C66 118.7(5) . . ?
C68 C67 C66 122.2(5) . . ?
C69 C68 C67 120.9(6) . . ?
C68 C69 C70 119.1(6) . . ?
C69 C70 C71 121.7(6) . . ?
C69 C70 Br4 119.4(5) . . ?
C71 C70 Br4 118.9(5) . . ?
C70 C71 C72 118.9(6) . . ?
C67 C72 C71 120.5(6) . . ?
N19 C74 C73 113.3(8) . . ?
N19 C76 C75 115.2(7) . . ?
O1 C77 N19 127.2(7) . . ?
C14 N1 C15 106.9(4) . . ?
C14 N1 Co2 130.8(4) . 2_755 ?
C15 N1 Co2 121.7(4) . 2_755 ?
C15 N2 C16 106.3(4) . . ?
C15 N2 Co1 140.1(4) . . ?
C16 N2 Co1 113.6(3) . . ?
C17 N3 C18 118.2(5) . . ?
C17 N3 Co1 113.6(4) . . ?
C18 N3 Co1 128.1(4) . . ?
C3 N4 C2 106.0(5) . . ?
C3 N4 Co4 122.3(4) . . ?
C2 N4 Co4 131.3(4) . . ?
C3 N5 C4 106.0(5) . . ?
C3 N5 Co1 140.3(4) . . ?
C4 N5 Co1 113.7(4) . . ?
C5 N6 C6 118.8(5) . . ?
C5 N6 Co1 114.5(4) . . ?
C6 N6 Co1 126.7(4) . . ?
C27 N7 C26 106.0(4) . . ?
C27 N7 Co2 122.1(3) . . ?
C26 N7 Co2 131.6(4) . . ?
C27 N8 C28 106.3(4) . . ?
C27 N8 Co1 139.4(4) . . ?
C28 N8 Co1 114.2(3) . . ?
C29 N9 C30 118.3(5) . . ?
C29 N9 Co1 114.1(4) . . ?
C30 N9 Co1 127.5(4) . . ?
C39 N10 C38 106.0(4) . . ?
C39 N10 Co4 123.4(3) . . ?
C38 N10 Co4 130.5(4) . . ?
C39 N11 C40 106.3(4) . . ?
C39 N11 Co3 139.9(4) . . ?
C40 N11 Co3 113.6(4) . . ?
C41 N12 C42 119.0(4) . . ?
C41 N12 Co3 113.6(4) . . ?
C42 N12 Co3 127.3(4) . . ?
C51 N13 C50 106.3(5) . . ?
C51 N13 Co2 121.9(4) . . ?
C50 N13 Co2 131.3(4) . . ?
C51 N14 C52 105.8(5) . . ?
C51 N14 Co3 140.4(4) . . ?
C52 N14 Co3 113.8(4) . . ?
C53 N15 C54 118.6(5) . . ?
C53 N15 Co3 114.8(4) . . ?
C54 N15 Co3 126.6(4) . . ?
C63 N16 C62 107.4(4) . . ?
C63 N16 Co4 122.4(4) . 2_755 ?
C62 N16 Co4 129.8(4) . 2_755 ?
C63 N17 C64 106.6(4) . . ?
C63 N17 Co3 140.0(4) . . ?
C64 N17 Co3 113.4(4) . . ?
C65 N18 C66 118.1(5) . . ?
C65 N18 Co3 114.4(4) . . ?
C66 N18 Co3 127.5(4) . . ?
C77 N19 C74 118.8(7) . . ?
C77 N19 C76 123.3(7) . . ?
C74 N19 C76 117.8(7) . . ?

_refine_diff_density_max         2.479
_refine_diff_density_min         -3.500
_refine_diff_density_rms         0.179


