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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1909775'
loop_
_audit_author_name
_audit_author_address
tslaling
;North China University of Science and Technology
China
;
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2020-03-06 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         ?
_chemical_formula_sum            '	C52 H36 Br4 Co N8 O4'
_chemical_formula_weight         1215.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   19.824(7)
_cell_length_b                   11.339(4)
_cell_length_c                   21.851(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.489(5)
_cell_angle_gamma                90
_cell_volume                     4796(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6869
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      21.16

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    3.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_T_max  0.9136
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14293
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.909
_diffrn_reflns_theta_max         27.643
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5510
_reflns_number_gt                4122
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0313P)²+4.6295P] 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         5510
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.41588(2) 0.74573(3) 0.45704(2) 0.04700(10) Uani 1 1 d . . . . .
Br2 Br 0.49184(2) 0.28464(2) 0.39863(2) 0.04671(10) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.59554(4) 0.250000 0.02419(11) Uani 1 2 d S T P . .
O1 O 0.46767(9) 0.58469(16) 0.33704(7) 0.0351(4) Uani 1 1 d . . . . .
N1 N 0.42396(11) 0.46789(19) 0.20697(9) 0.0320(5) Uani 1 1 d . . . . .
N4 N 0.07731(11) 0.22908(18) 0.27847(10) 0.0322(5) Uani 1 1 d . . . . .
O2 O 0.36601(11) 0.5142(2) 0.35116(9) 0.0540(6) Uani 1 1 d . . . . .
N3 N 0.18424(11) 0.3015(2) 0.29221(11) 0.0379(5) Uani 1 1 d . . . . .
N2 N 0.36043(12) 0.3037(2) 0.19491(11) 0.0448(6) Uani 1 1 d . . . . .
C26 C 0.46619(13) 0.6044(2) 0.48175(11) 0.0287(5) Uani 1 1 d . . . . .
C24 C 0.46352(13) 0.5157(2) 0.43703(10) 0.0281(5) Uani 1 1 d . . . . .
C25 C 0.49731(13) 0.4106(2) 0.45664(11) 0.0295(5) Uani 1 1 d . . . . .
C23 C 0.42754(14) 0.5387(2) 0.36839(11) 0.0317(6) Uani 1 1 d . . . . .
C22 C 0.08706(14) 0.3133(2) 0.32617(12) 0.0340(6) Uani 1 1 d . . . . .
C17 C 0.15425(14) 0.3574(2) 0.33606(12) 0.0364(6) Uani 1 1 d . . . . .
C16 C 0.13669(14) 0.2258(2) 0.26015(13) 0.0359(6) Uani 1 1 d . . . . .
H16 H 0.144895 0.176553 0.228516 0.043 Uiso 1 1 calc R U . . .
C1 C 0.40973(14) 0.3699(2) 0.23260(12) 0.0371(6) Uani 1 1 d . . . . .
H1 H 0.431313 0.347274 0.273003 0.045 Uiso 1 1 calc R U . . .
C2 C 0.38076(13) 0.4682(3) 0.14679(12) 0.0367(6) Uani 1 1 d . . . . .
C21 C 0.04248(16) 0.3517(3) 0.36269(14) 0.0500(8) Uani 1 1 d . . . . .
H21 H -0.002364 0.322693 0.356530 0.060 Uiso 1 1 calc R U . . .
C15 C 0.25499(14) 0.3154(3) 0.28233(16) 0.0490(8) Uani 1 1 d . . . . .
H15A H 0.275056 0.387134 0.302698 0.059 Uiso 1 1 calc R U . . .
H15B H 0.253437 0.322807 0.237815 0.059 Uiso 1 1 calc R U . . .
C7 C 0.34155(14) 0.3652(3) 0.13928(13) 0.0438(7) Uani 1 1 d . . . . .
C14 C 0.30012(14) 0.2111(3) 0.30837(16) 0.0464(8) Uani 1 1 d . . . . .
C3 C 0.37507(16) 0.5483(3) 0.09782(13) 0.0481(8) Uani 1 1 d . . . . .
H3 H 0.401138 0.617205 0.102077 0.058 Uiso 1 1 calc R U . . .
C18 C 0.17962(17) 0.4396(3) 0.38282(14) 0.0510(8) Uani 1 1 d . . . . .
H18 H 0.224746 0.467460 0.389735 0.061 Uiso 1 1 calc R U . . .
C9 C 0.34048(16) 0.1527(3) 0.27268(17) 0.0534(8) Uani 1 1 d . . . . .
C20 C 0.0666(2) 0.4345(3) 0.40862(16) 0.0641(10) Uani 1 1 d . . . . .
H20 H 0.037495 0.462310 0.433526 0.077 Uiso 1 1 calc R U . . .
C6 C 0.29480(17) 0.3383(3) 0.08314(17) 0.0637(10) Uani 1 1 d . . . . .
H6 H 0.268367 0.269833 0.078363 0.076 Uiso 1 1 calc R U . . .
C5 C 0.2904(2) 0.4185(4) 0.03596(17) 0.0749(12) Uani 1 1 d . . . . .
H5 H 0.260169 0.403553 -0.002138 0.090 Uiso 1 1 calc R U . . .
C4 C 0.32888(19) 0.5212(4) 0.04236(15) 0.0666(11) Uani 1 1 d . . . . .
H4 H 0.323691 0.573165 0.008739 0.080 Uiso 1 1 calc R U . . .
C19 C 0.1342(2) 0.4770(3) 0.41808(15) 0.0630(10) Uani 1 1 d . . . . .
H19 H 0.148947 0.532575 0.449390 0.076 Uiso 1 1 calc R U . . .
C13 C 0.30058(18) 0.1714(4) 0.36811(19) 0.0735(12) Uani 1 1 d . . . . .
H13 H 0.273771 0.209605 0.392074 0.088 Uiso 1 1 calc R U . . .
C8 C 0.3382(2) 0.1836(3) 0.20571(18) 0.0706(11) Uani 1 1 d . . . . .
H8A H 0.367222 0.128482 0.189265 0.085 Uiso 1 1 calc R U . . .
H8B H 0.291232 0.173065 0.181995 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3812(2) 0.0578(3) 0.2991(2) 0.0783(12) Uani 1 1 d . . . . .
H10 H 0.409193 0.019535 0.276195 0.094 Uiso 1 1 calc R U . . .
C12 C 0.3404(2) 0.0753(4) 0.3929(2) 0.0959(16) Uani 1 1 d . . . . .
H12 H 0.339757 0.048425 0.433004 0.115 Uiso 1 1 calc R U . . .
C11 C 0.3804(2) 0.0207(4) 0.3582(3) 0.0970(16) Uani 1 1 d . . . . .
H11 H 0.407656 -0.043064 0.375107 0.116 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C26 1.903(2) . ?
Br2 C25 1.898(2) . ?
Co1 O1 2.1377(17) . ?
Co1 O1 2.1377(17) 2_655 ?
Co1 N4 2.149(2) 3 ?
Co1 N4 2.149(2) 4 ?
Co1 N1 2.154(2) 2_655 ?
Co1 N1 2.154(2) . ?
O1 C23 1.269(3) . ?
N1 C1 1.302(3) . ?
N1 C2 1.405(3) . ?
N4 C16 1.323(3) . ?
N4 C22 1.396(3) . ?
O2 C23 1.228(3) . ?
N3 C16 1.353(3) . ?
N3 C17 1.386(4) . ?
N3 C15 1.473(3) . ?
N2 C1 1.359(3) . ?
N2 C7 1.381(4) . ?
N2 C8 1.466(4) . ?
C26 C25 1.394(3) 5_666 ?
C26 C24 1.395(3) . ?
C24 C25 1.388(3) . ?
C24 C23 1.537(3) . ?
C22 C21 1.383(4) . ?
C22 C17 1.395(4) . ?
C17 C18 1.394(4) . ?
C16 H16 0.9300 . ?
C1 H1 0.9300 . ?
C2 C3 1.390(4) . ?
C2 C7 1.393(4) . ?
C21 C20 1.382(4) . ?
C21 H21 0.9300 . ?
C15 C14 1.518(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C7 C6 1.402(4) . ?
C14 C13 1.379(5) . ?
C14 C9 1.399(5) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C18 C19 1.373(5) . ?
C18 H18 0.9300 . ?
C9 C10 1.394(5) . ?
C9 C8 1.496(5) . ?
C20 C19 1.396(5) . ?
C20 H20 0.9300 . ?
C6 C5 1.363(5) . ?
C6 H6 0.9300 . ?
C5 C4 1.383(6) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C13 C12 1.385(5) . ?
C13 H13 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.362(6) . ?
C10 H10 0.9300 . ?
C12 C11 1.360(7) . ?
C12 H12 0.9300 . ?
C11 H11 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
O1 Co1 O1 173.40(10) . 2_655 ?
O1 Co1 N4 96.63(7) . 3 ?
O1 Co1 N4 88.04(8) 2_655 3 ?
O1 Co1 N4 88.04(8) . 4 ?
O1 Co1 N4 96.63(7) 2_655 4 ?
N4 Co1 N4 90.38(12) 3 4 ?
O1 Co1 N1 83.64(7) . 2_655 ?
O1 Co1 N1 91.92(7) 2_655 2_655 ?
N4 Co1 N1 87.66(8) 3 2_655 ?
N4 Co1 N1 171.17(8) 4 2_655 ?
O1 Co1 N1 91.92(7) . . ?
O1 Co1 N1 83.64(7) 2_655 . ?
N4 Co1 N1 171.17(8) 3 . ?
N4 Co1 N1 87.66(9) 4 . ?
N1 Co1 N1 95.55(12) 2_655 . ?
C23 O1 Co1 147.95(16) . . ?
C1 N1 C2 105.1(2) . . ?
C1 N1 Co1 125.58(17) . . ?
C2 N1 Co1 129.35(18) . . ?
C16 N4 C22 104.9(2) . . ?
C16 N4 Co1 121.21(17) . 3_445 ?
C22 N4 Co1 132.31(17) . 3_445 ?
C16 N3 C17 107.0(2) . . ?
C16 N3 C15 124.8(3) . . ?
C17 N3 C15 128.1(2) . . ?
C1 N2 C7 106.1(2) . . ?
C1 N2 C8 128.1(3) . . ?
C7 N2 C8 125.2(2) . . ?
C25 C26 C24 121.4(2) 5_666 . ?
C25 C26 Br1 120.51(18) 5_666 . ?
C24 C26 Br1 118.05(18) . . ?
C25 C24 C26 117.4(2) . . ?
C25 C24 C23 122.5(2) . . ?
C26 C24 C23 120.0(2) . . ?
C24 C25 C26 121.2(2) . 5_666 ?
C24 C25 Br2 119.08(18) . . ?
C26 C25 Br2 119.71(19) 5_666 . ?
O2 C23 O1 128.6(2) . . ?
O2 C23 C24 118.8(2) . . ?
O1 C23 C24 112.6(2) . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 N4 130.1(2) . . ?
C17 C22 N4 109.5(2) . . ?
N3 C17 C18 132.2(3) . . ?
N3 C17 C22 105.5(2) . . ?
C18 C17 C22 122.3(3) . . ?
N4 C16 N3 113.0(2) . . ?
N4 C16 H16 123.5 . . ?
N3 C16 H16 123.5 . . ?
N1 C1 N2 113.9(2) . . ?
N1 C1 H1 123.1 . . ?
N2 C1 H1 123.1 . . ?
C3 C2 C7 120.5(3) . . ?
C3 C2 N1 130.8(3) . . ?
C7 C2 N1 108.7(2) . . ?
C20 C21 C22 118.0(3) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
N3 C15 C14 111.4(2) . . ?
N3 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N2 C7 C2 106.3(2) . . ?
N2 C7 C6 131.5(3) . . ?
C2 C7 C6 122.1(3) . . ?
C13 C14 C9 119.0(3) . . ?
C13 C14 C15 119.5(3) . . ?
C9 C14 C15 121.5(3) . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C19 C18 C17 116.2(3) . . ?
C19 C18 H18 121.9 . . ?
C17 C18 H18 121.9 . . ?
C10 C9 C14 119.0(4) . . ?
C10 C9 C8 118.6(4) . . ?
C14 C9 C8 122.3(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C5 C6 C7 116.0(3) . . ?
C5 C6 H6 122.0 . . ?
C7 C6 H6 122.0 . . ?
C6 C5 C4 122.8(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C18 C19 C20 122.4(3) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N2 C8 C9 115.4(3) . . ?
N2 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
N2 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 C26 C24 C25 1.5(4) 5_666 . . . ?
Br1 C26 C24 C25 -176.50(17) . . . . ?
C25 C26 C24 C23 -175.3(2) 5_666 . . . ?
Br1 C26 C24 C23 6.7(3) . . . . ?
C26 C24 C25 C26 -1.5(4) . . . 5_666 ?
C23 C24 C25 C26 175.2(2) . . . 5_666 ?
C26 C24 C25 Br2 177.23(18) . . . . ?
C23 C24 C25 Br2 -6.1(3) . . . . ?
Co1 O1 C23 O2 -39.4(5) . . . . ?
Co1 O1 C23 C24 142.2(2) . . . . ?
C25 C24 C23 O2 91.8(3) . . . . ?
C26 C24 C23 O2 -91.6(3) . . . . ?
C25 C24 C23 O1 -89.7(3) . . . . ?
C26 C24 C23 O1 86.9(3) . . . . ?
C16 N4 C22 C21 -179.1(3) . . . . ?
Co1 N4 C22 C21 -13.9(4) 3_445 . . . ?
C16 N4 C22 C17 -1.2(3) . . . . ?
Co1 N4 C22 C17 163.96(18) 3_445 . . . ?
C16 N3 C17 C18 177.2(3) . . . . ?
C15 N3 C17 C18 -0.5(5) . . . . ?
C16 N3 C17 C22 -2.0(3) . . . . ?
C15 N3 C17 C22 -179.7(2) . . . . ?
C21 C22 C17 N3 -179.9(3) . . . . ?
N4 C22 C17 N3 2.0(3) . . . . ?
C21 C22 C17 C18 0.8(4) . . . . ?
N4 C22 C17 C18 -177.3(2) . . . . ?
C22 N4 C16 N3 -0.1(3) . . . . ?
Co1 N4 C16 N3 -167.29(17) 3_445 . . . ?
C17 N3 C16 N4 1.3(3) . . . . ?
C15 N3 C16 N4 179.1(2) . . . . ?
C2 N1 C1 N2 -0.1(3) . . . . ?
Co1 N1 C1 N2 -178.76(17) . . . . ?
C7 N2 C1 N1 0.5(3) . . . . ?
C8 N2 C1 N1 172.0(3) . . . . ?
C1 N1 C2 C3 -177.5(3) . . . . ?
Co1 N1 C2 C3 1.1(4) . . . . ?
C1 N1 C2 C7 -0.4(3) . . . . ?
Co1 N1 C2 C7 178.24(17) . . . . ?
C17 C22 C21 C20 0.2(4) . . . . ?
N4 C22 C21 C20 177.9(3) . . . . ?
C16 N3 C15 C14 -73.2(4) . . . . ?
C17 N3 C15 C14 104.1(3) . . . . ?
C1 N2 C7 C2 -0.7(3) . . . . ?
C8 N2 C7 C2 -172.5(3) . . . . ?
C1 N2 C7 C6 177.9(3) . . . . ?
C8 N2 C7 C6 6.1(5) . . . . ?
C3 C2 C7 N2 178.2(2) . . . . ?
N1 C2 C7 N2 0.7(3) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
N1 C2 C7 C6 -178.1(3) . . . . ?
N3 C15 C14 C13 -48.1(4) . . . . ?
N3 C15 C14 C9 130.7(3) . . . . ?
C7 C2 C3 C4 0.4(4) . . . . ?
N1 C2 C3 C4 177.3(3) . . . . ?
N3 C17 C18 C19 179.7(3) . . . . ?
C22 C17 C18 C19 -1.3(4) . . . . ?
C13 C14 C9 C10 -1.5(4) . . . . ?
C15 C14 C9 C10 179.6(3) . . . . ?
C13 C14 C9 C8 174.6(3) . . . . ?
C15 C14 C9 C8 -4.2(4) . . . . ?
C22 C21 C20 C19 -0.6(5) . . . . ?
N2 C7 C6 C5 -177.8(3) . . . . ?
C2 C7 C6 C5 0.6(5) . . . . ?
C7 C6 C5 C4 -0.5(5) . . . . ?
C6 C5 C4 C3 0.3(6) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C21 C20 C19 C18 0.1(6) . . . . ?
C9 C14 C13 C12 0.2(5) . . . . ?
C15 C14 C13 C12 179.1(3) . . . . ?
C1 N2 C8 C9 33.4(5) . . . . ?
C7 N2 C8 C9 -156.6(3) . . . . ?
C10 C9 C8 N2 -121.2(3) . . . . ?
C14 C9 C8 N2 62.6(4) . . . . ?
C14 C9 C10 C11 1.7(5) . . . . ?
C8 C9 C10 C11 -174.7(4) . . . . ?
C14 C13 C12 C11 1.1(6) . . . . ?
C13 C12 C11 C10 -0.9(7) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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 1976833'
loop_
_audit_author_name
_audit_author_address
tslaling
;North China University of Science and Technology
China
;
_audit_update_record             
;
2020-02-14 deposited with the CCDC.	2020-03-06 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         ?
_chemical_formula_sum            'C41 H28 Br4 Co N6 O4'
_chemical_formula_weight         1047.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.7985(4)
_cell_length_b                   12.4546(4)
_cell_length_c                   14.7712(5)
_cell_angle_alpha                69.939(3)
_cell_angle_beta                 77.410(2)
_cell_angle_gamma                71.947(3)
_cell_volume                     1923.28(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12089
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.2740
_cell_measurement_theta_min      1.9150

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_F_000             1030
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    4.653
_exptl_absorpt_correction_T_max  0.3912
_exptl_absorpt_correction_T_min  0.3012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48937
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.962
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6750
_reflns_number_gt                4748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert (Rigaku, 2011)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+3.1326P] 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         6750
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
Br4 Br 0.50324(6) 0.93293(6) 0.26022(5) 0.0433(2) Uani 1 1 d . . . . .
Br3 Br 0.51810(6) 0.65758(5) 0.40303(5) 0.0436(2) Uani 1 1 d . . . . .
Br2 Br 0.23326(8) 1.10675(6) 0.56891(6) 0.0616(3) Uani 1 1 d . . . . .
Br1 Br 0.23409(8) 0.83215(7) 0.70670(6) 0.0633(3) Uani 1 1 d . . . . .
Co1 Co 0.59878(7) 0.66045(7) 0.67856(7) 0.0335(2) Uani 1 1 d . . . . .
O1 O 0.4749(4) 0.5981(4) 0.6609(3) 0.0420(12) Uani 1 1 d . . . . .
O3 O 0.4440(4) 1.1679(4) 0.3785(4) 0.0443(12) Uani 1 1 d . . . . .
O4 O 0.2910(4) 1.1814(4) 0.3090(4) 0.0513(13) Uani 1 1 d . . . . .
O2 O 0.3170(4) 0.5863(4) 0.6112(4) 0.0499(13) Uani 1 1 d . . . . .
N2 N 0.8558(5) 0.4045(4) 0.5741(4) 0.0383(13) Uani 1 1 d . . . . .
N5 N 0.6153(5) 0.5806(5) 0.8219(4) 0.0404(14) Uani 1 1 d . . . . .
N1 N 0.7503(5) 0.5631(4) 0.6199(4) 0.0384(13) Uani 1 1 d . . . . .
N6 N 0.6833(5) 0.5326(5) 0.9628(4) 0.0470(15) Uani 1 1 d . . . . .
C21 C 0.8671(5) 0.5336(5) 0.6423(5) 0.0350(15) Uani 1 1 d . . . . .
C6 C 0.4271(5) 0.9036(5) 0.3898(4) 0.0269(14) Uani 1 1 d . . . . .
C26 C 0.9332(6) 0.4335(6) 0.6141(5) 0.0370(16) Uani 1 1 d . . . . .
C28 C 0.8659(5) 0.1915(6) 0.6199(5) 0.0360(16) Uani 1 1 d . . . . .
C2 C 0.3746(5) 0.7665(5) 0.5432(5) 0.0278(14) Uani 1 1 d . . . . .
C22 C 0.9214(6) 0.5874(6) 0.6827(5) 0.0415(17) Uani 1 1 d . . . . .
H22 H 0.878096 0.653957 0.701952 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3684(5) 0.9986(5) 0.4251(5) 0.0309(15) Uani 1 1 d . . . . .
C8 C 0.3663(6) 1.1262(5) 0.3643(5) 0.0358(16) Uani 1 1 d . . . . .
N3 N 0.7803(7) -0.1194(5) 0.9366(5) 0.0571(17) Uani 1 1 d . . . . .
C7 C 0.4306(5) 0.7897(5) 0.4483(5) 0.0270(14) Uani 1 1 d . . . . .
C1 C 0.3889(6) 0.6397(5) 0.6099(5) 0.0351(16) Uani 1 1 d . . . . .
C4 C 0.3104(5) 0.9768(5) 0.5200(5) 0.0322(15) Uani 1 1 d . . . . .
C3 C 0.3118(5) 0.8628(6) 0.5773(5) 0.0353(16) Uani 1 1 d . . . . .
C20 C 0.7494(6) 0.4833(5) 0.5805(5) 0.0382(16) Uani 1 1 d . . . . .
H20 H 0.681481 0.481697 0.559255 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0407(6) 0.5396(6) 0.6934(5) 0.0483(19) Uani 1 1 d . . . . .
H23 H 1.079448 0.575170 0.719077 0.058 Uiso 1 1 calc R U . . .
C29 C 0.9120(6) 0.0839(6) 0.6020(6) 0.050(2) Uani 1 1 d . . . . .
H29 H 0.952573 0.080254 0.541210 0.061 Uiso 1 1 calc R U . . .
C33 C 0.8062(6) 0.1935(6) 0.7097(5) 0.0443(18) Uani 1 1 d . . . . .
H33 H 0.773550 0.265682 0.722772 0.053 Uiso 1 1 calc R U . . .
C30 C 0.8988(7) -0.0176(7) 0.6728(6) 0.053(2) Uani 1 1 d . . . . .
H30 H 0.931354 -0.089567 0.659454 0.063 Uiso 1 1 calc R U . . .
C25 C 1.0538(6) 0.3827(7) 0.6267(6) 0.053(2) Uani 1 1 d . . . . .
H25 H 1.097479 0.315011 0.609244 0.064 Uiso 1 1 calc R U . . .
C27 C 0.8813(6) 0.3022(6) 0.5401(5) 0.0448(18) Uani 1 1 d . . . . .
H27A H 0.963234 0.288023 0.508182 0.054 Uiso 1 1 calc R U . . .
H27B H 0.828377 0.319448 0.492249 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6508(6) 0.4357(7) 0.9630(5) 0.0459(18) Uani 1 1 d . . . . .
C31 C 0.8380(6) -0.0162(6) 0.7641(5) 0.0425(17) Uani 1 1 d . . . . .
C32 C 0.7933(6) 0.0907(6) 0.7818(5) 0.0481(19) Uani 1 1 d . . . . .
H32 H 0.753765 0.094352 0.842903 0.058 Uiso 1 1 calc R U . . .
C36 C 0.8519(7) -0.1213(6) 0.9995(6) 0.053(2) Uani 1 1 d . . . . .
C17 C 0.8753(6) 0.5210(7) 1.0157(5) 0.0489(19) Uani 1 1 d . . . . .
C15 C 0.6090(6) 0.4650(5) 0.8751(5) 0.0376(16) Uani 1 1 d . . . . .
C9 C 0.6593(6) 0.6143(6) 0.8768(6) 0.0468(18) Uani 1 1 d . . . . .
H9 H 0.673461 0.688723 0.858715 0.056 Uiso 1 1 calc R U . . .
C41 C 0.7724(7) -0.0925(7) 1.0780(5) 0.055(2) Uani 1 1 d . . . . .
C14 C 0.5665(6) 0.3856(6) 0.8514(6) 0.0472(19) Uani 1 1 d . . . . .
H14 H 0.537700 0.405298 0.792437 0.057 Uiso 1 1 calc R U . . .
N4 N 0.6557(6) -0.0694(7) 1.0598(5) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.590675 -0.048378 1.096286 0.083 Uiso 1 1 calc R U . . .
C18 C 0.9320(7) 0.5636(7) 1.0607(6) 0.059(2) Uani 1 1 d . . . . .
H18 H 0.887281 0.607433 1.102365 0.071 Uiso 1 1 calc R U . . .
C37 C 0.9752(8) -0.1491(7) 0.9981(7) 0.065(2) Uani 1 1 d . . . . .
H37 H 1.027909 -0.168489 0.945962 0.078 Uiso 1 1 calc R U . . .
C24 C 1.1046(6) 0.4392(7) 0.6668(6) 0.060(2) Uani 1 1 d . . . . .
H24 H 1.185118 0.408423 0.676215 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6127(8) 0.2455(7) 1.0074(7) 0.068(3) Uani 1 1 d . . . . .
H12 H 0.614766 0.170640 1.050958 0.081 Uiso 1 1 calc R U . . .
C35 C 0.6648(8) -0.0861(7) 0.9763(6) 0.064(2) Uani 1 1 d . . . . .
H35 H 0.598895 -0.076154 0.946662 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5697(7) 0.2763(7) 0.9204(6) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.541657 0.221909 0.907095 0.070 Uiso 1 1 calc R U . . .
C40 C 0.8165(8) -0.0887(8) 1.1557(6) 0.071(3) Uani 1 1 d . . . . .
H40 H 0.764653 -0.068186 1.207776 0.085 Uiso 1 1 calc R U . . .
C34 C 0.8197(9) -0.1288(7) 0.8381(6) 0.065(2) Uani 1 1 d . . . . .
H34A H 0.760300 -0.153494 0.819178 0.079 Uiso 1 1 calc R U . . .
H34B H 0.894524 -0.189852 0.838115 0.079 Uiso 1 1 calc R U . . .
C19 C 1.0570(7) 0.5427(7) 1.0454(6) 0.063(2) Uani 1 1 d . . . . .
H19 H 1.094548 0.572510 1.077096 0.075 Uiso 1 1 calc R U . . .
C16 C 0.7382(7) 0.5460(8) 1.0364(6) 0.065(2) Uani 1 1 d . . . . .
H16A H 0.716778 0.492508 1.098910 0.078 Uiso 1 1 calc R U . . .
H16B H 0.705487 0.626012 1.040650 0.078 Uiso 1 1 calc R U . . .
C39 C 0.9376(9) -0.1157(9) 1.1543(7) 0.080(3) Uani 1 1 d . . . . .
H39 H 0.968165 -0.113251 1.206257 0.096 Uiso 1 1 calc R U . . .
C11 C 0.6535(7) 0.3253(8) 1.0313(6) 0.064(2) Uani 1 1 d . . . . .
H11 H 0.681353 0.305412 1.090645 0.077 Uiso 1 1 calc R U . . .
C38 C 1.0163(8) -0.1466(8) 1.0781(7) 0.076(3) Uani 1 1 d . . . . .
H38 H 1.098569 -0.166112 1.080440 0.091 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br4 C6 1.892(6) . ?
Br3 C7 1.903(5) . ?
Br2 C4 1.891(6) . ?
Br1 C3 1.895(7) . ?
Co1 O3 1.953(4) 2_676 ?
Co1 O1 1.954(4) . ?
Co1 N1 2.029(5) . ?
Co1 N5 2.031(6) . ?
O1 C1 1.266(7) . ?
O3 C8 1.269(7) . ?
O4 C8 1.218(7) . ?
O2 C1 1.224(7) . ?
N2 C20 1.340(8) . ?
N2 C26 1.378(8) . ?
N2 C27 1.450(8) . ?
N5 C9 1.287(8) . ?
N5 C15 1.400(8) . ?
N1 C20 1.316(8) . ?
N1 C21 1.395(8) . ?
N6 C9 1.349(9) . ?
N6 C10 1.373(9) . ?
N6 C16 1.458(9) . ?
C21 C22 1.387(9) . ?
C21 C26 1.395(9) . ?
C6 C7 1.379(8) . ?
C6 C5 1.380(8) . ?
C26 C25 1.392(9) . ?
C28 C33 1.363(9) . ?
C28 C29 1.376(9) . ?
C28 C27 1.507(10) . ?
C2 C7 1.387(8) . ?
C2 C3 1.394(8) . ?
C2 C1 1.527(8) . ?
C22 C23 1.369(9) . ?
C5 C4 1.394(9) . ?
C5 C8 1.529(8) . ?
N3 C35 1.357(10) . ?
N3 C36 1.377(9) . ?
N3 C34 1.461(10) . ?
C4 C3 1.379(9) . ?
C23 C24 1.382(10) . ?
C29 C30 1.363(10) . ?
C33 C32 1.384(9) . ?
C30 C31 1.386(10) . ?
C25 C24 1.380(10) . ?
C10 C15 1.381(9) . ?
C10 C11 1.395(10) . ?
C31 C32 1.364(9) . ?
C31 C34 1.497(10) . ?
C36 C37 1.384(10) . ?
C36 C41 1.397(10) . ?
C17 C18 1.352(10) . ?
C17 C19 1.367(10) 2_767 ?
C17 C16 1.531(10) . ?
C15 C14 1.405(9) . ?
C41 C40 1.380(10) . ?
C41 N4 1.383(9) . ?
C14 C13 1.388(10) . ?
N4 C35 1.295(10) . ?
C18 C19 1.396(10) . ?
C37 C38 1.384(11) . ?
C12 C13 1.372(12) . ?
C12 C11 1.398(12) . ?
C40 C39 1.360(11) . ?
C39 C38 1.377(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O1 108.61(17) 2_676 . ?
O3 Co1 N1 118.7(2) 2_676 . ?
O1 Co1 N1 101.8(2) . . ?
O3 Co1 N5 122.9(2) 2_676 . ?
O1 Co1 N5 102.0(2) . . ?
N1 Co1 N5 99.8(2) . . ?
C1 O1 Co1 134.6(4) . . ?
C8 O3 Co1 109.1(4) . 2_676 ?
C20 N2 C26 106.7(5) . . ?
C20 N2 C27 126.5(6) . . ?
C26 N2 C27 126.6(5) . . ?
C9 N5 C15 104.7(6) . . ?
C9 N5 Co1 126.9(5) . . ?
C15 N5 Co1 126.8(5) . . ?
C20 N1 C21 105.1(5) . . ?
C20 N1 Co1 123.0(4) . . ?
C21 N1 Co1 128.0(4) . . ?
C9 N6 C10 105.8(6) . . ?
C9 N6 C16 125.6(7) . . ?
C10 N6 C16 128.5(7) . . ?
C22 C21 N1 131.2(6) . . ?
C22 C21 C26 120.3(6) . . ?
N1 C21 C26 108.5(5) . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 Br4 120.7(4) . . ?
C5 C6 Br4 118.8(5) . . ?
N2 C26 C25 131.8(6) . . ?
N2 C26 C21 106.2(5) . . ?
C25 C26 C21 122.1(6) . . ?
C33 C28 C29 118.1(7) . . ?
C33 C28 C27 122.6(6) . . ?
C29 C28 C27 119.3(6) . . ?
C7 C2 C3 117.7(6) . . ?
C7 C2 C1 120.9(5) . . ?
C3 C2 C1 121.3(6) . . ?
C23 C22 C21 118.0(6) . . ?
C6 C5 C4 118.6(6) . . ?
C6 C5 C8 122.4(6) . . ?
C4 C5 C8 119.0(5) . . ?
O4 C8 O3 124.6(6) . . ?
O4 C8 C5 119.8(6) . . ?
O3 C8 C5 115.6(6) . . ?
C35 N3 C36 106.7(7) . . ?
C35 N3 C34 126.0(7) . . ?
C36 N3 C34 126.3(7) . . ?
C6 C7 C2 121.6(5) . . ?
C6 C7 Br3 121.0(5) . . ?
C2 C7 Br3 117.4(4) . . ?
O2 C1 O1 124.8(6) . . ?
O2 C1 C2 118.4(6) . . ?
O1 C1 C2 116.7(5) . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 Br2 120.9(5) . . ?
C5 C4 Br2 118.5(5) . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 Br1 120.9(5) . . ?
C2 C3 Br1 118.1(5) . . ?
N1 C20 N2 113.5(6) . . ?
C22 C23 C24 121.0(7) . . ?
C30 C29 C28 120.5(7) . . ?
C28 C33 C32 121.5(6) . . ?
C29 C30 C31 121.7(7) . . ?
C24 C25 C26 115.8(7) . . ?
N2 C27 C28 113.5(6) . . ?
N6 C10 C15 106.3(6) . . ?
N6 C10 C11 132.7(7) . . ?
C15 C10 C11 121.0(8) . . ?
C32 C31 C30 117.6(7) . . ?
C32 C31 C34 122.3(7) . . ?
C30 C31 C34 120.0(6) . . ?
C31 C32 C33 120.5(7) . . ?
N3 C36 C37 132.9(8) . . ?
N3 C36 C41 105.2(7) . . ?
C37 C36 C41 121.8(7) . . ?
C18 C17 C19 118.5(7) . 2_767 ?
C18 C17 C16 118.2(7) . . ?
C19 C17 C16 123.2(7) 2_767 . ?
C10 C15 N5 108.7(6) . . ?
C10 C15 C14 121.5(7) . . ?
N5 C15 C14 129.8(6) . . ?
N5 C9 N6 114.4(6) . . ?
C40 C41 N4 130.9(8) . . ?
C40 C41 C36 119.8(7) . . ?
N4 C41 C36 109.2(7) . . ?
C13 C14 C15 116.6(7) . . ?
C35 N4 C41 105.6(7) . . ?
C17 C18 C19 120.8(7) . . ?
C38 C37 C36 116.8(8) . . ?
C25 C24 C23 122.8(7) . . ?
C13 C12 C11 120.8(8) . . ?
N4 C35 N3 113.2(7) . . ?
C12 C13 C14 122.4(8) . . ?
C39 C40 C41 118.4(8) . . ?
N3 C34 C31 113.8(6) . . ?
C17 C19 C18 120.7(7) 2_767 . ?
N6 C16 C17 113.6(6) . . ?
C40 C39 C38 121.9(8) . . ?
C10 C11 C12 117.7(8) . . ?
C39 C38 C37 121.2(8) . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1958800'
loop_
_audit_author_name
_audit_author_address
tslaling
;North China University of Science and Technology
China
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_audit_creation_date             2019-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H37 Br4 Co N8 O4'
_chemical_formula_sum            'C52 H37 Br4 Co N8 O4'
_chemical_formula_weight         1216.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0843(7)
_cell_length_b                   13.9824(9)
_cell_length_c                   17.4272(10)
_cell_angle_alpha                104.0240(10)
_cell_angle_beta                 99.077(2)
_cell_angle_gamma                112.104(2)
_cell_volume                     2332.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4812
_exptl_absorpt_correction_T_max  0.6031
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34299
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9634
_reflns_number_total             11596
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.128
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C37(H37A,H37B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C10(H10), C1(H1), C3(H3), C18(H18), C21(H21), C12(H12), C23(H23),
 C4(H4), C16(H16), C14(H14), C6(H6), C5(H5), C20(H20), C36(H36), C43(H43),
 C19(H19), C25(H25), C38(H38), C32(H32), C34(H34), C28(H28), C13(H13), C42(H42),
  C40(H40), C33(H33), C26(H26), C27(H27), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.06618(3) 0.37494(3) 0.30370(2) 0.03274(9) Uani 1 1 d . . . . .
Br2 Br 0.23574(3) 0.57653(3) 0.40676(2) 0.03268(9) Uani 1 1 d . . . . .
Br3 Br 0.58445(4) 0.79677(3) 0.98008(2) 0.03924(10) Uani 1 1 d . . . . .
Br4 Br 0.46753(4) 1.09024(3) 0.84506(2) 0.04839(12) Uani 1 1 d . . . . .
Co1 Co 0.53818(3) 0.78596(3) 0.70384(2) 0.02084(10) Uani 1 1 d . . . . .
O3 O 0.36039(18) 0.67536(16) 0.61588(12) 0.0243(4) Uani 1 1 d . . . . .
O4 O 0.2546(2) 0.77893(18) 0.59230(15) 0.0385(5) Uani 1 1 d . . . . .
N5 N 0.5151(2) 0.6462(2) 0.74882(15) 0.0294(5) Uani 1 1 d . . . . .
N2 N 0.9321(2) 0.8461(2) 0.68011(14) 0.0254(5) Uani 1 1 d . . . . .
N4 N 1.4272(2) 1.0976(2) 0.36377(15) 0.0270(5) Uani 1 1 d . . . . .
O1 O 0.4433(3) 0.8334(2) 0.79018(14) 0.0475(6) Uani 1 1 d . . . . .
N1 N 0.7132(2) 0.78384(19) 0.67527(14) 0.0240(5) Uani 1 1 d . . . . .
N3 N 1.4003(2) 1.0659(2) 0.48102(15) 0.0271(5) Uani 1 1 d . . . . .
O2 O 0.6650(3) 0.9257(2) 0.83892(17) 0.0535(7) Uani 1 1 d . . . . .
C50 C 0.1272(2) 0.5891(2) 0.54340(16) 0.0200(5) Uani 1 1 d . . . . .
C52 C -0.0272(3) 0.4476(2) 0.41710(16) 0.0212(5) Uani 1 1 d . . . . .
N6 N 0.3745(3) 0.4856(2) 0.75314(17) 0.0375(6) Uani 1 1 d . . . . .
N7 N 0.0385(3) 0.1648(2) 0.99628(17) 0.0373(6) Uani 1 1 d . . . . .
C51 C 0.0982(2) 0.5344(2) 0.46021(16) 0.0213(5) Uani 1 1 d . . . . .
N8 N -0.0078(3) 0.1193(2) 1.10574(17) 0.0436(7) Uani 1 1 d . . . . .
H8 H -0.008203 0.092444 1.145208 0.052 Uiso 1 1 calc R . . . .
C10 C 1.2448(3) 1.0073(2) 0.63904(16) 0.0230(5) Uani 1 1 d . . . . .
H10 H 1.294935 0.971561 0.655058 0.028 Uiso 1 1 calc R . . . .
C49 C 0.2596(3) 0.6924(2) 0.58879(16) 0.0216(5) Uani 1 1 d . . . . .
C2 C 0.7255(3) 0.7262(2) 0.60277(17) 0.0237(5) Uani 1 1 d . . . . .
C47 C 0.4875(3) 1.0395(2) 0.93509(17) 0.0268(6) Uani 1 1 d . . . . .
C7 C 0.8631(3) 0.7640(2) 0.60465(17) 0.0236(5) Uani 1 1 d . . . . .
C11 C 1.2897(3) 1.0751(2) 0.59358(17) 0.0246(6) Uani 1 1 d . . . . .
C9 C 1.1242(3) 0.9919(2) 0.66130(17) 0.0234(5) Uani 1 1 d . . . . .
C24 C 0.5895(3) 0.5885(3) 0.76516(18) 0.0292(6) Uani 1 1 d . . . . .
C46 C 0.5276(3) 0.9549(2) 0.92696(17) 0.0265(6) Uani 1 1 d . . . . .
C48 C 0.5390(3) 0.9164(2) 0.99309(17) 0.0249(5) Uani 1 1 d . . . . .
C1 C 0.8383(3) 0.8549(2) 0.71871(17) 0.0242(5) Uani 1 1 d . . . . .
H1 H 0.859443 0.905449 0.770326 0.029 Uiso 1 1 calc R . . . .
C22 C 1.3293(3) 0.9903(2) 0.34501(18) 0.0258(6) Uani 1 1 d . . . . .
C8 C 1.0782(3) 0.9151(3) 0.70926(19) 0.0305(6) Uani 1 1 d . . . . .
H8A H 1.125600 0.869013 0.704612 0.037 Uiso 1 1 calc R . . . .
H8B H 1.101939 0.957399 0.766947 0.037 Uiso 1 1 calc R . . . .
C3 C 0.6267(3) 0.6427(2) 0.53360(19) 0.0305(6) Uani 1 1 d . . . . .
H3 H 0.535077 0.616525 0.530944 0.037 Uiso 1 1 calc R . . . .
C35 C 0.1703(3) 0.2740(2) 0.92005(18) 0.0285(6) Uani 1 1 d . . . . .
C29 C 0.5017(3) 0.4867(3) 0.76706(19) 0.0357(7) Uani 1 1 d . . . . .
C18 C 1.2284(3) 0.8677(3) 0.4200(2) 0.0349(7) Uani 1 1 d . . . . .
H18 H 1.219438 0.854070 0.468962 0.042 Uiso 1 1 calc R . . . .
C21 C 1.2577(3) 0.9081(3) 0.2700(2) 0.0343(7) Uani 1 1 d . . . . .
H21 H 1.267096 0.920466 0.220708 0.041 Uiso 1 1 calc R . . . .
C12 C 1.2154(3) 1.1292(3) 0.5698(2) 0.0310(6) Uani 1 1 d . . . . .
H12 H 1.245769 1.175387 0.539627 0.037 Uiso 1 1 calc R . . . .
C23 C 0.3900(3) 0.5822(3) 0.74384(18) 0.0328(7) Uani 1 1 d . . . . .
H23 H 0.318721 0.601532 0.734754 0.039 Uiso 1 1 calc R . . . .
C17 C 1.3136(3) 0.9702(2) 0.41933(18) 0.0251(6) Uani 1 1 d . . . . .
C4 C 0.6709(3) 0.6008(3) 0.4693(2) 0.0359(7) Uani 1 1 d . . . . .
H4 H 0.607584 0.545380 0.422384 0.043 Uiso 1 1 calc R . . . .
C16 C 1.4651(3) 1.1377(2) 0.44417(19) 0.0279(6) Uani 1 1 d . . . . .
H16 H 1.530274 1.208593 0.473436 0.033 Uiso 1 1 calc R . . . .
C15 C 1.4193(3) 1.0881(3) 0.56979(19) 0.0323(7) Uani 1 1 d . . . . .
H15A H 1.488477 1.162023 0.598943 0.039 Uiso 1 1 calc R . . . .
H15B H 1.450974 1.038339 0.586537 0.039 Uiso 1 1 calc R . . . .
C14 C 1.0508(3) 1.0457(3) 0.63697(19) 0.0308(6) Uani 1 1 d . . . . .
H14 H 0.970697 1.036028 0.651262 0.037 Uiso 1 1 calc R . . . .
C6 C 0.9081(3) 0.7226(3) 0.54050(19) 0.0318(7) Uani 1 1 d . . . . .
H6 H 0.999461 0.748844 0.542461 0.038 Uiso 1 1 calc R . . . .
C5 C 0.8081(4) 0.6397(3) 0.4733(2) 0.0348(7) Uani 1 1 d . . . . .
H5 H 0.833450 0.608526 0.428878 0.042 Uiso 1 1 calc R . . . .
C39 C -0.0531(3) 0.2036(3) 1.0161(2) 0.0388(7) Uani 1 1 d . . . . .
C31 C 0.2527(3) 0.3886(3) 0.8383(2) 0.0354(7) Uani 1 1 d . . . . .
C20 C 1.1720(3) 0.8077(3) 0.2711(2) 0.0421(8) Uani 1 1 d . . . . .
H20 H 1.121942 0.751342 0.221486 0.051 Uiso 1 1 calc R . . . .
C36 C 0.1757(3) 0.2873(3) 0.84395(19) 0.0325(7) Uani 1 1 d . . . . .
H36 H 0.127116 0.227469 0.796152 0.039 Uiso 1 1 calc R . . . .
C43 C -0.1729(3) 0.2005(3) 1.1198(2) 0.0455(9) Uani 1 1 d . . . . .
H43 H -0.197619 0.177211 1.163014 0.055 Uiso 1 1 calc R . . . .
C45 C 0.5486(4) 0.9013(3) 0.8461(2) 0.0376(7) Uani 1 1 d . . . . .
C44 C -0.0822(3) 0.1739(3) 1.08502(19) 0.0381(8) Uani 1 1 d . . . . .
C19 C 1.1585(3) 0.7881(3) 0.3451(2) 0.0423(8) Uani 1 1 d . . . . .
H19 H 1.100106 0.718802 0.343282 0.051 Uiso 1 1 calc R . . . .
C25 C 0.7289(3) 0.6168(3) 0.7803(2) 0.0384(7) Uani 1 1 d . . . . .
H25 H 0.789912 0.684044 0.780208 0.046 Uiso 1 1 calc R . . . .
C37 C 0.0841(4) 0.1614(3) 0.9217(2) 0.0378(7) Uani 1 1 d . . . . .
H37A H 0.005527 0.124808 0.874044 0.045 Uiso 1 1 calc R . . . .
H37B H 0.135988 0.118830 0.917992 0.045 Uiso 1 1 calc R . . . .
C38 C 0.0631(3) 0.1172(3) 1.0530(2) 0.0400(8) Uani 1 1 d . . . . .
H38 H 0.124191 0.086312 1.053894 0.048 Uiso 1 1 calc R . . . .
C32 C 0.3241(3) 0.4775(3) 0.9095(2) 0.0429(8) Uani 1 1 d . . . . .
H32 H 0.373369 0.546188 0.906277 0.051 Uiso 1 1 calc R . . . .
C30 C 0.2483(4) 0.3997(3) 0.7537(2) 0.0488(10) Uani 1 1 d . . . . .
H30A H 0.232517 0.330587 0.714854 0.059 Uiso 1 1 calc R . . . .
H30B H 0.173396 0.416457 0.735984 0.059 Uiso 1 1 calc R . . . .
C34 C 0.2435(3) 0.3627(3) 0.9904(2) 0.0378(7) Uani 1 1 d . . . . .
H34 H 0.240688 0.355117 1.041745 0.045 Uiso 1 1 calc R . . . .
C28 C 0.5457(5) 0.4100(3) 0.7810(3) 0.0528(10) Uani 1 1 d . . . . .
H28 H 0.485290 0.342037 0.780257 0.063 Uiso 1 1 calc R . . . .
C13 C 1.0958(3) 1.1140(3) 0.5914(2) 0.0355(7) Uani 1 1 d . . . . .
H13 H 1.045664 1.149783 0.575285 0.043 Uiso 1 1 calc R . . . .
C42 C -0.2261(4) 0.2618(4) 1.0896(3) 0.0559(11) Uani 1 1 d . . . . .
H42 H -0.285245 0.282304 1.114149 0.067 Uiso 1 1 calc R . . . .
C40 C -0.1092(4) 0.2630(4) 0.9835(3) 0.0536(10) Uani 1 1 d . . . . .
H40 H -0.090670 0.280932 0.937302 0.064 Uiso 1 1 calc R . . . .
C33 C 0.3221(4) 0.4641(3) 0.9845(2) 0.0448(8) Uani 1 1 d . . . . .
H33 H 0.373805 0.523385 1.032207 0.054 Uiso 1 1 calc R . . . .
C26 C 0.7714(4) 0.5406(4) 0.7954(2) 0.0526(10) Uani 1 1 d . . . . .
H26 H 0.863265 0.557520 0.805762 0.063 Uiso 1 1 calc R . . . .
C27 C 0.6816(5) 0.4389(4) 0.7958(3) 0.0606(12) Uani 1 1 d . . . . .
H27 H 0.714858 0.390042 0.806248 0.073 Uiso 1 1 calc R . . . .
C41 C -0.1943(5) 0.2948(4) 1.0226(3) 0.0632(12) Uani 1 1 d . . . . .
H41 H -0.230399 0.338131 1.004276 0.076 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C52 1.885(3) . ?
Br2 C51 1.892(2) . ?
Br3 C48 1.895(3) . ?
Br4 C47 1.887(3) . ?
Co1 O3 2.0565(19) . ?
Co1 N5 2.220(2) . ?
Co1 N4 2.188(2) 2_776 ?
Co1 O1 2.086(2) . ?
Co1 N1 2.086(2) . ?
O3 C49 1.270(3) . ?
O4 C49 1.220(3) . ?
N5 C24 1.396(4) . ?
N5 C23 1.312(4) . ?
N2 C7 1.386(4) . ?
N2 C1 1.351(3) . ?
N2 C8 1.462(3) . ?
N4 C22 1.400(4) . ?
N4 C16 1.308(4) . ?
O1 C45 1.254(5) . ?
N1 C2 1.382(4) . ?
N1 C1 1.323(3) . ?
N3 C17 1.371(4) . ?
N3 C16 1.361(3) . ?
N3 C15 1.466(4) . ?
O2 C45 1.240(4) . ?
C50 C52 1.396(3) 2_566 ?
C50 C51 1.386(4) . ?
C50 C49 1.533(3) . ?
C52 C51 1.388(4) . ?
N6 C29 1.385(4) . ?
N6 C23 1.348(4) . ?
N6 C30 1.465(4) . ?
N7 C39 1.371(5) . ?
N7 C37 1.463(4) . ?
N7 C38 1.367(4) . ?
N8 H8 0.8600 . ?
N8 C44 1.380(5) . ?
N8 C38 1.302(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C10 C9 1.404(4) . ?
C2 C7 1.406(4) . ?
C2 C3 1.398(4) . ?
C47 C46 1.397(4) . ?
C47 C48 1.382(4) 2_677 ?
C7 C6 1.383(4) . ?
C11 C12 1.390(4) . ?
C11 C15 1.516(4) . ?
C9 C8 1.506(4) . ?
C9 C14 1.383(4) . ?
C24 C29 1.402(4) . ?
C24 C25 1.405(4) . ?
C46 C48 1.393(4) . ?
C46 C45 1.525(4) . ?
C1 H1 0.9300 . ?
C22 C21 1.385(4) . ?
C22 C17 1.414(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.381(5) . ?
C35 C36 1.390(4) . ?
C35 C37 1.514(4) . ?
C35 C34 1.375(4) . ?
C29 C28 1.388(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(4) . ?
C18 C19 1.368(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.375(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(4) . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.393(5) . ?
C16 H16 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C13 1.387(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.382(5) . ?
C5 H5 0.9300 . ?
C39 C44 1.408(4) . ?
C39 C40 1.379(5) . ?
C31 C36 1.389(4) . ?
C31 C32 1.382(5) . ?
C31 C30 1.515(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.402(5) . ?
C36 H36 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.371(5) . ?
C43 C42 1.364(6) . ?
C19 H19 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.378(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.367(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C34 H34 0.9300 . ?
C34 C33 1.397(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.367(6) . ?
C13 H13 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.404(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(6) . ?
C33 H33 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.398(6) . ?
C27 H27 0.9300 . ?
C41 H41 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
O3 Co1 N5 84.01(9) . . ?
O3 Co1 N4 91.88(8) . 2_776 ?
O3 Co1 O1 94.77(9) . . ?
O3 Co1 N1 114.66(9) . . ?
N4 Co1 N5 166.65(10) 2_776 . ?
O1 Co1 N5 87.29(10) . . ?
O1 Co1 N4 105.74(10) . 2_776 ?
N1 Co1 N5 88.70(9) . . ?
N1 Co1 N4 81.47(9) . 2_776 ?
N1 Co1 O1 149.69(10) . . ?
C49 O3 Co1 127.14(18) . . ?
C24 N5 Co1 138.29(19) . . ?
C23 N5 Co1 114.9(2) . . ?
C23 N5 C24 104.9(3) . . ?
C7 N2 C8 126.0(2) . . ?
C1 N2 C7 107.1(2) . . ?
C1 N2 C8 126.7(3) . . ?
C22 N4 Co1 132.60(19) . 2_776 ?
C16 N4 Co1 117.4(2) . 2_776 ?
C16 N4 C22 105.0(2) . . ?
C45 O1 Co1 97.3(2) . . ?
C2 N1 Co1 128.62(18) . . ?
C1 N1 Co1 124.86(19) . . ?
C1 N1 C2 105.4(2) . . ?
C17 N3 C15 127.0(2) . . ?
C16 N3 C17 106.9(2) . . ?
C16 N3 C15 126.1(3) . . ?
C52 C50 C49 121.0(2) 2_566 . ?
C51 C50 C52 117.8(2) . 2_566 ?
C51 C50 C49 121.1(2) . . ?
C50 C52 Br1 118.2(2) 2_566 . ?
C51 C52 Br1 120.78(19) . . ?
C51 C52 C50 121.1(2) . 2_566 ?
C29 N6 C30 127.0(3) . . ?
C23 N6 C29 106.9(3) . . ?
C23 N6 C30 126.0(3) . . ?
C39 N7 C37 125.7(3) . . ?
C38 N7 C39 106.7(3) . . ?
C38 N7 C37 127.0(3) . . ?
C50 C51 Br2 118.61(19) . . ?
C50 C51 C52 121.2(2) . . ?
C52 C51 Br2 120.2(2) . . ?
C44 N8 H8 127.2 . . ?
C38 N8 H8 127.2 . . ?
C38 N8 C44 105.6(3) . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
O3 C49 C50 115.1(2) . . ?
O4 C49 O3 129.1(2) . . ?
O4 C49 C50 115.8(2) . . ?
N1 C2 C7 109.5(2) . . ?
N1 C2 C3 130.6(2) . . ?
C3 C2 C7 119.9(3) . . ?
C46 C47 Br4 118.4(2) . . ?
C48 C47 Br4 121.0(2) 2_677 . ?
C48 C47 C46 120.7(2) 2_677 . ?
N2 C7 C2 105.1(2) . . ?
C6 C7 N2 131.7(3) . . ?
C6 C7 C2 123.2(3) . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 C15 118.9(2) . . ?
C12 C11 C15 121.2(2) . . ?
C10 C9 C8 118.5(2) . . ?
C14 C9 C10 119.0(2) . . ?
C14 C9 C8 122.6(2) . . ?
N5 C24 C29 109.2(3) . . ?
N5 C24 C25 131.5(3) . . ?
C29 C24 C25 119.3(3) . . ?
C47 C46 C45 120.9(2) . . ?
C48 C46 C47 117.9(2) . . ?
C48 C46 C45 121.1(3) . . ?
C47 C48 Br3 120.6(2) 2_677 . ?
C47 C48 C46 121.5(3) 2_677 . ?
C46 C48 Br3 117.9(2) . . ?
N2 C1 H1 123.6 . . ?
N1 C1 N2 112.9(3) . . ?
N1 C1 H1 123.6 . . ?
N4 C22 C17 108.8(3) . . ?
C21 C22 N4 130.7(3) . . ?
C21 C22 C17 120.5(3) . . ?
N2 C8 C9 112.3(2) . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 H3 121.4 . . ?
C36 C35 C37 118.2(3) . . ?
C34 C35 C36 119.1(3) . . ?
C34 C35 C37 122.7(3) . . ?
N6 C29 C24 105.3(3) . . ?
N6 C29 C28 131.9(3) . . ?
C28 C29 C24 122.8(3) . . ?
C17 C18 H18 121.7 . . ?
C19 C18 H18 121.7 . . ?
C19 C18 C17 116.7(3) . . ?
C22 C21 H21 121.2 . . ?
C20 C21 C22 117.5(3) . . ?
C20 C21 H21 121.2 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
N5 C23 N6 113.6(3) . . ?
N5 C23 H23 123.2 . . ?
N6 C23 H23 123.2 . . ?
N3 C17 C22 105.7(2) . . ?
N3 C17 C18 132.6(3) . . ?
C18 C17 C22 121.7(3) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
N4 C16 N3 113.7(3) . . ?
N4 C16 H16 123.1 . . ?
N3 C16 H16 123.1 . . ?
N3 C15 C11 112.1(2) . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
C11 C15 H15A 109.2 . . ?
C11 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C9 C14 H14 119.7 . . ?
C9 C14 C13 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C7 C6 H6 122.3 . . ?
C5 C6 C7 115.5(3) . . ?
C5 C6 H6 122.3 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5 118.7 . . ?
N7 C39 C44 105.3(3) . . ?
N7 C39 C40 132.5(3) . . ?
C40 C39 C44 122.2(3) . . ?
C36 C31 C30 118.6(3) . . ?
C32 C31 C36 119.4(3) . . ?
C32 C31 C30 121.9(3) . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C35 C36 H36 119.5 . . ?
C31 C36 C35 120.9(3) . . ?
C31 C36 H36 119.5 . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C42 C43 C44 118.6(3) . . ?
O1 C45 C46 116.1(3) . . ?
O2 C45 O1 124.0(3) . . ?
O2 C45 C46 119.9(3) . . ?
N8 C44 C39 109.3(3) . . ?
C43 C44 N8 130.9(3) . . ?
C43 C44 C39 119.8(4) . . ?
C18 C19 C20 122.1(3) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C24 C25 H25 121.4 . . ?
C26 C25 C24 117.2(3) . . ?
C26 C25 H25 121.4 . . ?
N7 C37 C35 112.8(3) . . ?
N7 C37 H37A 109.0 . . ?
N7 C37 H37B 109.0 . . ?
C35 C37 H37A 109.0 . . ?
C35 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
N7 C38 H38 123.5 . . ?
N8 C38 N7 113.1(3) . . ?
N8 C38 H38 123.5 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
N6 C30 C31 111.9(3) . . ?
N6 C30 H30A 109.2 . . ?
N6 C30 H30B 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C29 C28 H28 121.5 . . ?
C27 C28 C29 117.1(4) . . ?
C27 C28 H28 121.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C43 C42 H42 119.0 . . ?
C43 C42 C41 121.9(4) . . ?
C41 C42 H42 119.0 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.2(4) . . ?
C41 C40 H40 121.4 . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.4(4) . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C40 C41 H41 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
