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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1981887'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-02-04 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 Co N2 O2, C2 H6 O'
_chemical_formula_sum            'C38 H50 Co N2 O3'
_chemical_formula_weight         641.73

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'

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

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

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

_cell_length_a                   9.4856(4)
_cell_length_b                   26.4577(14)
_cell_length_c                   13.9175(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.917(2)
_cell_angle_gamma                90
_cell_volume                     3304.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6098
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      25.33

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.559
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23901
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.080
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5970
_reflns_number_gt                4284
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       APEX3
_computing_data_reduction        APEX3
_computing_structure_solution    'SHELXS-2013/1 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0395P)²+2.1189P] 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         5970
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
C1 C 0.4819(3) 0.37354(10) 0.6378(2) 0.0188(6) Uani 1 1 d . . . . .
C2 C 0.5511(3) 0.36215(10) 0.7416(2) 0.0241(6) Uani 1 1 d . . . . .
H2 H 0.6224 0.3357 0.7602 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5174(3) 0.38863(11) 0.8165(2) 0.0254(7) Uani 1 1 d . . . . .
H3 H 0.5656 0.3797 0.8855 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4142(3) 0.42820(11) 0.7940(2) 0.0256(7) Uani 1 1 d . . . . .
C5 C 0.3802(4) 0.45681(13) 0.8782(2) 0.0376(8) Uani 1 1 d . . . . .
H5A H 0.3621 0.4925 0.8591 0.056 Uiso 1 1 calc R U . . .
H5B H 0.4651 0.4541 0.9409 0.056 Uiso 1 1 calc R U . . .
H5C H 0.2914 0.4424 0.8890 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3494(3) 0.44068(11) 0.6931(2) 0.0228(6) Uani 1 1 d . . . . .
H6 H 0.2812 0.4681 0.6765 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3793(3) 0.41464(10) 0.6129(2) 0.0184(6) Uani 1 1 d . . . . .
C8 C 0.3066(3) 0.43375(10) 0.5119(2) 0.0181(6) Uani 1 1 d . . . . .
H8 H 0.2495 0.4637 0.5074 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6038(3) 0.34497(10) 0.2880(2) 0.0186(6) Uani 1 1 d . . . . .
C10 C 0.7019(3) 0.36539(10) 0.2410(2) 0.0255(7) Uani 1 1 d . . . . .
H10 H 0.7466 0.3973 0.2629 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7349(3) 0.34040(11) 0.1645(2) 0.0262(7) Uani 1 1 d . . . . .
H11 H 0.8008 0.3557 0.1343 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6737(3) 0.29282(10) 0.1296(2) 0.0192(6) Uani 1 1 d . . . . .
C13 C 0.7127(3) 0.26577(11) 0.0463(2) 0.0264(7) Uani 1 1 d . . . . .
H13A H 0.6730 0.2313 0.0395 0.040 Uiso 1 1 calc R U . . .
H13B H 0.8213 0.2645 0.0631 0.040 Uiso 1 1 calc R U . . .
H13C H 0.6692 0.2839 -0.0180 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5750(3) 0.27300(10) 0.1732(2) 0.0165(6) Uani 1 1 d . . . . .
H14 H 0.5312 0.2411 0.1501 0.020 Uiso 1 1 calc R U . . .
C15 C 0.5354(3) 0.29783(10) 0.2508(2) 0.0157(6) Uani 1 1 d . . . . .
C16 C 0.4245(3) 0.27319(10) 0.2853(2) 0.0166(6) Uani 1 1 d . . . . .
H16 H 0.3929 0.2408 0.2573 0.020 Uiso 1 1 calc R U . . .
C17 C 0.2308(3) 0.44148(10) 0.3291(2) 0.0182(6) Uani 1 1 d . . . . .
C18 C 0.1179(3) 0.48206(11) 0.3348(2) 0.0271(7) Uani 1 1 d . . . . .
H18A H 0.1695 0.5088 0.3833 0.033 Uiso 1 1 calc R U . . .
H18B H 0.0412 0.4667 0.3598 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0427(3) 0.50563(11) 0.2289(2) 0.0288(7) Uani 1 1 d . . . . .
H19 H -0.0305 0.5320 0.2335 0.035 Uiso 1 1 calc R U . . .
C20 C 0.1614(4) 0.52963(11) 0.1919(3) 0.0353(8) Uani 1 1 d . . . . .
H20A H 0.2147 0.5562 0.2401 0.042 Uiso 1 1 calc R U . . .
H20B H 0.1139 0.5456 0.1248 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2716(3) 0.48952(12) 0.1830(2) 0.0350(8) Uani 1 1 d . . . . .
H21 H 0.3486 0.5053 0.1577 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1920(4) 0.44744(12) 0.1114(2) 0.0363(8) Uani 1 1 d . . . . .
H22A H 0.1467 0.4612 0.0421 0.044 Uiso 1 1 calc R U . . .
H22B H 0.2649 0.4211 0.1088 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0717(3) 0.42411(11) 0.1472(2) 0.0309(7) Uani 1 1 d . . . . .
H23 H 0.0179 0.3972 0.0986 0.037 Uiso 1 1 calc R U . . .
C24 C 0.1477(3) 0.40085(10) 0.2532(2) 0.0257(7) Uani 1 1 d . . . . .
H24A H 0.0715 0.3848 0.2777 0.031 Uiso 1 1 calc R U . . .
H24B H 0.2189 0.3744 0.2483 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3473(3) 0.46670(12) 0.2900(2) 0.0319(7) Uani 1 1 d . . . . .
H25A H 0.4225 0.4414 0.2868 0.038 Uiso 1 1 calc R U . . .
H25B H 0.3990 0.4937 0.3376 0.038 Uiso 1 1 calc R U . . .
C26 C -0.0378(3) 0.46425(11) 0.1560(2) 0.0319(8) Uani 1 1 d . . . . .
H26A H -0.1144 0.4486 0.1808 0.038 Uiso 1 1 calc R U . . .
H26B H -0.0886 0.4791 0.0883 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2445(3) 0.25687(9) 0.3686(2) 0.0154(6) Uani 1 1 d . . . . .
C28 C 0.1853(3) 0.28453(10) 0.4446(2) 0.0195(6) Uani 1 1 d . . . . .
H28A H 0.2684 0.2912 0.5080 0.023 Uiso 1 1 calc R U . . .
H28B H 0.1421 0.3174 0.4157 0.023 Uiso 1 1 calc R U . . .
C29 C 0.0660(3) 0.25254(11) 0.4685(2) 0.0231(7) Uani 1 1 d . . . . .
H29 H 0.0280 0.2710 0.5178 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1341(3) 0.20241(11) 0.5146(2) 0.0275(7) Uani 1 1 d . . . . .
H30A H 0.0581 0.1817 0.5311 0.033 Uiso 1 1 calc R U . . .
H30B H 0.2171 0.2086 0.5783 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1920(3) 0.17408(10) 0.4389(2) 0.0255(7) Uani 1 1 d . . . . .
H31 H 0.2364 0.1411 0.4690 0.031 Uiso 1 1 calc R U . . .
C32 C 0.0639(3) 0.16444(11) 0.3410(2) 0.0307(7) Uani 1 1 d . . . . .
H32A H -0.0132 0.1435 0.3556 0.037 Uiso 1 1 calc R U . . .
H32B H 0.1010 0.1458 0.2923 0.037 Uiso 1 1 calc R U . . .
C33 C -0.0040(3) 0.21475(11) 0.2945(2) 0.0238(7) Uani 1 1 d . . . . .
H33 H -0.0881 0.2083 0.2304 0.029 Uiso 1 1 calc R U . . .
C34 C 0.1149(3) 0.24733(10) 0.2710(2) 0.0198(6) Uani 1 1 d . . . . .
H34A H 0.1517 0.2298 0.2209 0.024 Uiso 1 1 calc R U . . .
H34B H 0.0707 0.2800 0.2412 0.024 Uiso 1 1 calc R U . . .
C35 C 0.3114(3) 0.20619(10) 0.4151(2) 0.0204(6) Uani 1 1 d . . . . .
H35A H 0.3956 0.2123 0.4782 0.024 Uiso 1 1 calc R U . . .
H35B H 0.3502 0.1878 0.3669 0.024 Uiso 1 1 calc R U . . .
C36 C -0.0626(3) 0.24290(12) 0.3703(2) 0.0279(7) Uani 1 1 d . . . . .
H36A H -0.1075 0.2755 0.3406 0.033 Uiso 1 1 calc R U . . .
H36B H -0.1405 0.2224 0.3851 0.033 Uiso 1 1 calc R U . . .
C37 C 0.9234(4) 0.41403(13) 0.4995(3) 0.0402(8) Uani 1 1 d . . . . .
H37A H 1.0054 0.4370 0.5366 0.048 Uiso 1 1 calc R U . . .
H37B H 0.9546 0.3962 0.4473 0.048 Uiso 1 1 calc R U . . .
C38 C 0.9010(4) 0.37630(14) 0.5719(3) 0.0534(10) Uani 1 1 d . . . . .
H38A H 0.8665 0.3934 0.6226 0.080 Uiso 1 1 calc R U . . .
H38B H 0.9954 0.3590 0.6060 0.080 Uiso 1 1 calc R U . . .
H38C H 0.8263 0.3515 0.5350 0.080 Uiso 1 1 calc R U . . .
Co1 Co 0.43401(4) 0.35405(2) 0.42649(3) 0.01725(11) Uani 1 1 d . . . . .
N1 N 0.3096(2) 0.41502(8) 0.42655(17) 0.0165(5) Uani 1 1 d . . . . .
N2 N 0.3625(2) 0.28980(8) 0.34986(16) 0.0156(5) Uani 1 1 d . . . . .
O1 O 0.5173(2) 0.34633(7) 0.56961(14) 0.0223(4) Uani 1 1 d . . . . .
O2 O 0.5803(2) 0.36994(7) 0.36281(14) 0.0231(5) Uani 1 1 d . . . . .
O3 O 0.7959(2) 0.44319(7) 0.45075(17) 0.0345(5) Uani 1 1 d . . . . .
H3A H 0.7232 0.4239 0.4244 0.052 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
C1 O1 1.318(3) . ?
C1 C2 1.413(4) . ?
C1 C7 1.425(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(4) . ?
C3 H3 0.9500 . ?
C4 C6 1.378(4) . ?
C4 C5 1.515(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.416(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.442(4) . ?
C8 N1 1.296(3) . ?
C8 H8 0.9500 . ?
C9 O2 1.312(3) . ?
C9 C10 1.407(4) . ?
C9 C15 1.423(4) . ?
C10 C11 1.373(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(4) . ?
C11 H11 0.9500 . ?
C12 C14 1.374(3) . ?
C12 C13 1.507(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.415(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.446(3) . ?
C16 N2 1.299(3) . ?
C16 H16 0.9500 . ?
C17 N1 1.493(3) . ?
C17 C25 1.533(4) . ?
C17 C24 1.534(4) . ?
C17 C18 1.536(4) . ?
C18 C19 1.546(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C26 1.519(4) . ?
C19 C20 1.521(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.522(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(4) . ?
C21 C25 1.551(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.516(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.518(4) . ?
C23 C24 1.545(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N2 1.507(3) . ?
C27 C34 1.529(4) . ?
C27 C35 1.534(4) . ?
C27 C28 1.534(3) . ?
C28 C29 1.534(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.523(4) . ?
C29 C36 1.529(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.533(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(4) . ?
C31 C35 1.536(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.528(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C36 1.535(4) . ?
C33 C34 1.537(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O3 1.410(4) . ?
C37 C38 1.481(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Co1 O1 1.9008(19) . ?
Co1 O2 1.9197(18) . ?
Co1 N1 1.999(2) . ?
Co1 N2 2.004(2) . ?
O3 H3A 0.8400 . ?

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 C1 C2 118.5(2) . . ?
O1 C1 C7 123.8(2) . . ?
C2 C1 C7 117.7(2) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C6 C4 C3 117.2(3) . . ?
C6 C4 C5 122.1(3) . . ?
C3 C4 C5 120.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 123.3(3) . . ?
C4 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C1 118.4(3) . . ?
C6 C7 C8 116.3(2) . . ?
C1 C7 C8 125.3(2) . . ?
N1 C8 C7 127.9(2) . . ?
N1 C8 H8 116.1 . . ?
C7 C8 H8 116.1 . . ?
O2 C9 C10 118.9(2) . . ?
O2 C9 C15 123.8(2) . . ?
C10 C9 C15 117.3(2) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C14 C12 C11 116.9(2) . . ?
C14 C12 C13 122.1(2) . . ?
C11 C12 C13 121.0(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 123.2(2) . . ?
C12 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C14 C15 C9 118.8(2) . . ?
C14 C15 C16 116.5(2) . . ?
C9 C15 C16 124.6(2) . . ?
N2 C16 C15 128.2(2) . . ?
N2 C16 H16 115.9 . . ?
C15 C16 H16 115.9 . . ?
N1 C17 C25 108.7(2) . . ?
N1 C17 C24 106.9(2) . . ?
C25 C17 C24 109.2(2) . . ?
N1 C17 C18 115.6(2) . . ?
C25 C17 C18 108.0(2) . . ?
C24 C17 C18 108.3(2) . . ?
C17 C18 C19 110.3(2) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C26 C19 C20 110.0(3) . . ?
C26 C19 C18 108.8(2) . . ?
C20 C19 C18 109.1(2) . . ?
C26 C19 H19 109.6 . . ?
C20 C19 H19 109.6 . . ?
C18 C19 H19 109.6 . . ?
C19 C20 C21 109.8(2) . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C20 110.8(3) . . ?
C22 C21 C25 108.7(3) . . ?
C20 C21 C25 108.1(3) . . ?
C22 C21 H21 109.7 . . ?
C20 C21 H21 109.7 . . ?
C25 C21 H21 109.7 . . ?
C23 C22 C21 110.5(3) . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C26 110.4(2) . . ?
C22 C23 C24 107.9(3) . . ?
C26 C23 C24 108.7(2) . . ?
C22 C23 H23 109.9 . . ?
C26 C23 H23 109.9 . . ?
C24 C23 H23 109.9 . . ?
C17 C24 C23 110.8(2) . . ?
C17 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C17 C25 C21 110.3(2) . . ?
C17 C25 H25A 109.6 . . ?
C21 C25 H25A 109.6 . . ?
C17 C25 H25B 109.6 . . ?
C21 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C23 C26 C19 110.5(2) . . ?
C23 C26 H26A 109.6 . . ?
C19 C26 H26A 109.6 . . ?
C23 C26 H26B 109.6 . . ?
C19 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N2 C27 C34 111.7(2) . . ?
N2 C27 C35 110.4(2) . . ?
C34 C27 C35 109.5(2) . . ?
N2 C27 C28 107.6(2) . . ?
C34 C27 C28 108.8(2) . . ?
C35 C27 C28 108.7(2) . . ?
C29 C28 C27 110.3(2) . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C36 109.8(2) . . ?
C30 C29 C28 109.3(2) . . ?
C36 C29 C28 109.2(2) . . ?
C30 C29 H29 109.5 . . ?
C36 C29 H29 109.5 . . ?
C28 C29 H29 109.5 . . ?
C29 C30 C31 109.5(2) . . ?
C29 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 109.7(2) . . ?
C32 C31 C35 109.2(2) . . ?
C30 C31 C35 109.4(2) . . ?
C32 C31 H31 109.5 . . ?
C30 C31 H31 109.5 . . ?
C35 C31 H31 109.5 . . ?
C31 C32 C33 109.7(2) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C36 109.2(2) . . ?
C32 C33 C34 109.9(2) . . ?
C36 C33 C34 109.2(2) . . ?
C32 C33 H33 109.5 . . ?
C36 C33 H33 109.5 . . ?
C34 C33 H33 109.5 . . ?
C27 C34 C33 109.7(2) . . ?
C27 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C27 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C27 C35 C31 110.0(2) . . ?
C27 C35 H35A 109.7 . . ?
C31 C35 H35A 109.7 . . ?
C27 C35 H35B 109.7 . . ?
C31 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C29 C36 C33 109.5(2) . . ?
C29 C36 H36A 109.8 . . ?
C33 C36 H36A 109.8 . . ?
C29 C36 H36B 109.8 . . ?
C33 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
O3 C37 C38 114.0(3) . . ?
O3 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
O3 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 Co1 O2 112.98(8) . . ?
O1 Co1 N1 97.53(8) . . ?
O2 Co1 N1 109.80(8) . . ?
O1 Co1 N2 114.87(8) . . ?
O2 Co1 N2 96.35(8) . . ?
N1 Co1 N2 125.92(9) . . ?
C8 N1 C17 120.0(2) . . ?
C8 N1 Co1 119.83(19) . . ?
C17 N1 Co1 119.97(16) . . ?
C16 N2 C27 116.9(2) . . ?
C16 N2 Co1 120.27(17) . . ?
C27 N2 Co1 122.71(15) . . ?
C1 O1 Co1 125.39(17) . . ?
C9 O2 Co1 126.17(16) . . ?
C37 O3 H3A 109.5 . . ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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 1981888'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-02-04 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H38 Br2 Co N2 O2, C2 H6 O'
_chemical_formula_sum            'C36 H44 Br2 Co N2 O3'
_chemical_formula_weight         771.48

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

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

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

_cell_length_a                   9.9489(7)
_cell_length_b                   25.4584(17)
_cell_length_c                   13.7446(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.112(2)
_cell_angle_gamma                90
_cell_volume                     3327.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4208
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      25.30

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.956
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19635
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6063
_reflns_number_gt                4161
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       APEX3
_computing_data_reduction        APEX3
_computing_structure_solution    'SHELXS-2013/1 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0402P)²+3.5048P] 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         6063
_refine_ls_number_parameters     399
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.63700(6) 0.47485(2) -0.38056(4) 0.03880(16) Uani 1 1 d . . . . .
Br2 Br 0.27750(6) 0.26918(2) 0.50029(4) 0.03524(15) Uani 1 1 d . . . . .
C1 C 0.5226(5) 0.37588(17) -0.1271(3) 0.0205(10) Uani 1 1 d . . . . .
C2 C 0.4590(5) 0.36660(18) -0.2314(3) 0.0232(11) Uani 1 1 d . . . . .
H2 H 0.3909 0.3394 -0.2514 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4921(5) 0.39548(18) -0.3050(3) 0.0254(11) Uani 1 1 d . . . . .
H3 H 0.4471 0.3885 -0.3750 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5925(5) 0.43517(19) -0.2767(4) 0.0256(11) Uani 1 1 d . . . . .
C5 C 0.6560(5) 0.44615(18) -0.1767(3) 0.0240(11) Uani 1 1 d . . . . .
H5 H 0.7235 0.4736 -0.1590 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6233(5) 0.41749(17) -0.0993(3) 0.0198(10) Uani 1 1 d . . . . .
C7 C 0.6897(5) 0.43506(18) 0.0031(3) 0.0220(10) Uani 1 1 d . . . . .
H7 H 0.7508 0.4644 0.0101 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3803(5) 0.34672(17) 0.2197(3) 0.0201(10) Uani 1 1 d . . . . .
C9 C 0.2861(5) 0.36940(19) 0.2659(4) 0.0274(11) Uani 1 1 d . . . . .
H9 H 0.2408 0.4014 0.2394 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2571(5) 0.34699(19) 0.3480(4) 0.0269(11) Uani 1 1 d . . . . .
H10 H 0.1932 0.3634 0.3779 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3218(5) 0.30012(18) 0.3872(4) 0.0236(11) Uani 1 1 d . . . . .
C12 C 0.4174(4) 0.27671(17) 0.3467(3) 0.0179(10) Uani 1 1 d . . . . .
H12 H 0.4613 0.2448 0.3748 0.022 Uiso 1 1 calc R U . . .
C13 C 0.4508(5) 0.30000(17) 0.2634(3) 0.0181(10) Uani 1 1 d . . . . .
C14 C 0.5601(4) 0.27386(17) 0.2324(3) 0.0197(10) Uani 1 1 d . . . . .
H14 H 0.5912 0.2412 0.2648 0.024 Uiso 1 1 calc R U . . .
C15 C 0.7557(5) 0.44154(17) 0.1861(3) 0.0209(10) Uani 1 1 d . . . . .
C16 C 0.9134(5) 0.43385(19) 0.2054(3) 0.0258(11) Uani 1 1 d . . . . .
H16A H 0.9433 0.4510 0.1505 0.031 Uiso 1 1 calc R U . . .
H16B H 0.9347 0.3959 0.2047 0.031 Uiso 1 1 calc R U . . .
C17 C 0.9954(5) 0.45775(18) 0.3097(4) 0.0271(11) Uani 1 1 d . . . . .
H17 H 1.0988 0.4526 0.3222 0.032 Uiso 1 1 calc R U . . .
C18 C 0.9613(5) 0.51566(19) 0.3064(4) 0.0310(12) Uani 1 1 d . . . . .
H18A H 0.9887 0.5324 0.2500 0.037 Uiso 1 1 calc R U . . .
H18B H 1.0162 0.5324 0.3709 0.037 Uiso 1 1 calc R U . . .
C19 C 0.8045(5) 0.5246(2) 0.2909(4) 0.0320(12) Uani 1 1 d . . . . .
H19 H 0.7842 0.5630 0.2912 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7581(5) 0.4969(2) 0.3736(4) 0.0359(13) Uani 1 1 d . . . . .
H20A H 0.8068 0.5126 0.4406 0.043 Uiso 1 1 calc R U . . .
H20B H 0.6556 0.5017 0.3610 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7915(5) 0.4393(2) 0.3754(4) 0.0310(12) Uani 1 1 d . . . . .
H21 H 0.7624 0.4218 0.4313 0.037 Uiso 1 1 calc R U . . .
C22 C 0.7100(5) 0.4149(2) 0.2724(4) 0.0303(12) Uani 1 1 d . . . . .
H22A H 0.6077 0.4198 0.2605 0.036 Uiso 1 1 calc R U . . .
H22B H 0.7293 0.3767 0.2731 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7212(6) 0.50003(19) 0.1873(4) 0.0323(12) Uani 1 1 d . . . . .
H23A H 0.6190 0.5046 0.1766 0.039 Uiso 1 1 calc R U . . .
H23B H 0.7462 0.5182 0.1313 0.039 Uiso 1 1 calc R U . . .
C24 C 0.9474(5) 0.4296(2) 0.3908(4) 0.0317(12) Uani 1 1 d . . . . .
H24A H 1.0024 0.4423 0.4590 0.038 Uiso 1 1 calc R U . . .
H24B H 0.9644 0.3914 0.3874 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7397(5) 0.25591(17) 0.1534(3) 0.0190(10) Uani 1 1 d . . . . .
C26 C 0.7979(5) 0.28152(18) 0.0730(4) 0.0262(11) Uani 1 1 d . . . . .
H26A H 0.7222 0.2843 0.0077 0.031 Uiso 1 1 calc R U . . .
H26B H 0.8316 0.3174 0.0952 0.031 Uiso 1 1 calc R U . . .
C27 C 0.9191(5) 0.2487(2) 0.0581(4) 0.0298(12) Uani 1 1 d . . . . .
H27 H 0.9557 0.2657 0.0054 0.036 Uiso 1 1 calc R U . . .
C28 C 0.8652(6) 0.1941(2) 0.0221(4) 0.0349(13) Uani 1 1 d . . . . .
H28A H 0.7885 0.1966 -0.0427 0.042 Uiso 1 1 calc R U . . .
H28B H 0.9420 0.1728 0.0102 0.042 Uiso 1 1 calc R U . . .
C29 C 0.8110(6) 0.1681(2) 0.1025(4) 0.0391(14) Uani 1 1 d . . . . .
H29 H 0.7767 0.1320 0.0793 0.047 Uiso 1 1 calc R U . . .
C30 C 0.9268(6) 0.1644(2) 0.2038(4) 0.0410(15) Uani 1 1 d . . . . .
H30A H 0.8894 0.1477 0.2555 0.049 Uiso 1 1 calc R U . . .
H30B H 1.0050 0.1426 0.1956 0.049 Uiso 1 1 calc R U . . .
C31 C 0.9804(6) 0.2194(2) 0.2391(4) 0.0388(14) Uani 1 1 d . . . . .
H31 H 1.0574 0.2172 0.3049 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8574(5) 0.2524(2) 0.2533(4) 0.0281(11) Uani 1 1 d . . . . .
H32A H 0.8213 0.2360 0.3060 0.034 Uiso 1 1 calc R U . . .
H32B H 0.8912 0.2881 0.2767 0.034 Uiso 1 1 calc R U . . .
C33 C 1.0354(6) 0.2461(2) 0.1576(4) 0.0386(14) Uani 1 1 d . . . . .
H33A H 1.0685 0.2820 0.1800 0.046 Uiso 1 1 calc R U . . .
H33B H 1.1157 0.2259 0.1482 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6881(5) 0.20089(18) 0.1165(4) 0.0305(12) Uani 1 1 d . . . . .
H34A H 0.6126 0.2032 0.0510 0.037 Uiso 1 1 calc R U . . .
H34B H 0.6490 0.1837 0.1668 0.037 Uiso 1 1 calc R U . . .
C35 C 0.0944(9) 0.4130(4) 0.9687(7) 0.091(3) Uani 1 1 d . U . . .
H35A H 0.0141 0.4368 0.9388 0.110 Uiso 1 1 calc R U . . .
H35B H 0.1353 0.4039 0.9134 0.110 Uiso 1 1 calc R U . . .
C36 C 0.0437(12) 0.3709(4) 0.9931(9) 0.140(4) Uani 1 1 d . U . . .
H36A H 0.1031 0.3411 0.9869 0.209 Uiso 1 1 calc R U . . .
H36B H -0.0517 0.3656 0.9475 0.209 Uiso 1 1 calc R U . . .
H36C H 0.0405 0.3735 1.0635 0.209 Uiso 1 1 calc R U . . .
Co1 Co 0.55159(7) 0.35381(2) 0.08371(5) 0.02042(16) Uani 1 1 d . . . . .
N1 N 0.6761(4) 0.41558(14) 0.0872(3) 0.0200(8) Uani 1 1 d . . . . .
N2 N 0.6212(4) 0.28900(14) 0.1663(3) 0.0183(8) Uani 1 1 d . . . . .
O1 O 0.4862(3) 0.34617(12) -0.0608(2) 0.0259(8) Uani 1 1 d . . . . .
O2 O 0.4008(3) 0.36997(12) 0.1400(2) 0.0259(8) Uani 1 1 d . . . . .
O3 O 0.1955(4) 0.44238(14) 1.0399(3) 0.0476(10) Uani 1 1 d . . . . .
H3A H 0.2631 0.4229 1.0698 0.071 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 C4 1.904(4) . ?
Br2 C11 1.907(4) . ?
C1 O1 1.315(5) . ?
C1 C2 1.407(6) . ?
C1 C6 1.431(6) . ?
C2 C3 1.367(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(6) . ?
C5 C6 1.405(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.438(6) . ?
C7 N1 1.302(5) . ?
C7 H7 0.9500 . ?
C8 O2 1.312(5) . ?
C8 C9 1.402(6) . ?
C8 C13 1.421(6) . ?
C9 C10 1.368(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(6) . ?
C12 C13 1.414(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.442(6) . ?
C14 N2 1.291(5) . ?
C14 H14 0.9500 . ?
C15 N1 1.510(5) . ?
C15 C16 1.525(6) . ?
C15 C23 1.529(6) . ?
C15 C22 1.546(6) . ?
C16 C17 1.550(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.511(6) . ?
C17 C24 1.517(7) . ?
C17 H17 1.0000 . ?
C18 C19 1.528(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.521(7) . ?
C19 C23 1.553(7) . ?
C19 H19 1.0000 . ?
C20 C21 1.502(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C24 1.523(7) . ?
C21 C22 1.540(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N2 1.502(5) . ?
C25 C32 1.523(6) . ?
C25 C34 1.526(6) . ?
C25 C26 1.535(6) . ?
C26 C27 1.531(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C33 1.510(7) . ?
C27 C28 1.518(7) . ?
C27 H27 1.0000 . ?
C28 C29 1.517(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.526(8) . ?
C29 C34 1.538(7) . ?
C29 H29 1.0000 . ?
C30 C31 1.525(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C33 1.541(7) . ?
C31 C32 1.543(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.271(11) . ?
C35 O3 1.396(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Co1 O1 1.909(3) . ?
Co1 O2 1.924(3) . ?
Co1 N1 1.993(4) . ?
Co1 N2 2.007(4) . ?
O3 H3A 0.8400 . ?

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 C1 C2 118.5(4) . . ?
O1 C1 C6 123.7(4) . . ?
C2 C1 C6 117.8(4) . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 Br1 120.4(4) . . ?
C3 C4 Br1 118.8(4) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C7 115.9(4) . . ?
C1 C6 C7 125.1(4) . . ?
N1 C7 C6 127.8(4) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
O2 C8 C9 118.8(4) . . ?
O2 C8 C13 123.5(4) . . ?
C9 C8 C13 117.7(4) . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 Br2 120.4(3) . . ?
C10 C11 Br2 118.7(3) . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 119.3(4) . . ?
C12 C13 C14 115.1(4) . . ?
C8 C13 C14 125.6(4) . . ?
N2 C14 C13 128.5(4) . . ?
N2 C14 H14 115.8 . . ?
C13 C14 H14 115.8 . . ?
N1 C15 C16 109.9(4) . . ?
N1 C15 C23 112.1(4) . . ?
C16 C15 C23 110.3(4) . . ?
N1 C15 C22 107.7(4) . . ?
C16 C15 C22 109.3(4) . . ?
C23 C15 C22 107.5(4) . . ?
C15 C16 C17 110.2(4) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C24 111.6(4) . . ?
C18 C17 C16 107.6(4) . . ?
C24 C17 C16 107.5(4) . . ?
C18 C17 H17 110.0 . . ?
C24 C17 H17 110.0 . . ?
C16 C17 H17 110.0 . . ?
C17 C18 C19 111.1(4) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 110.4(4) . . ?
C20 C19 C23 107.6(4) . . ?
C18 C19 C23 108.4(4) . . ?
C20 C19 H19 110.1 . . ?
C18 C19 H19 110.1 . . ?
C23 C19 H19 110.1 . . ?
C21 C20 C19 110.5(4) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C24 111.9(4) . . ?
C20 C21 C22 108.9(4) . . ?
C24 C21 C22 107.5(4) . . ?
C20 C21 H21 109.5 . . ?
C24 C21 H21 109.5 . . ?
C22 C21 H21 109.5 . . ?
C21 C22 C15 109.5(4) . . ?
C21 C22 H22A 109.8 . . ?
C15 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C15 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C15 C23 C19 109.9(4) . . ?
C15 C23 H23A 109.7 . . ?
C19 C23 H23A 109.7 . . ?
C15 C23 H23B 109.7 . . ?
C19 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C17 C24 C21 110.5(4) . . ?
C17 C24 H24A 109.6 . . ?
C21 C24 H24A 109.6 . . ?
C17 C24 H24B 109.6 . . ?
C21 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N2 C25 C32 110.4(3) . . ?
N2 C25 C34 110.8(4) . . ?
C32 C25 C34 109.8(4) . . ?
N2 C25 C26 108.8(3) . . ?
C32 C25 C26 108.7(4) . . ?
C34 C25 C26 108.2(4) . . ?
C27 C26 C25 110.1(4) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C33 C27 C28 111.0(4) . . ?
C33 C27 C26 109.0(4) . . ?
C28 C27 C26 109.0(4) . . ?
C33 C27 H27 109.3 . . ?
C28 C27 H27 109.3 . . ?
C26 C27 H27 109.3 . . ?
C29 C28 C27 109.3(4) . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C28 C29 C30 110.9(5) . . ?
C28 C29 C34 108.6(4) . . ?
C30 C29 C34 109.5(4) . . ?
C28 C29 H29 109.3 . . ?
C30 C29 H29 109.3 . . ?
C34 C29 H29 109.3 . . ?
C31 C30 C29 109.5(4) . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 C33 109.8(4) . . ?
C30 C31 C32 108.8(4) . . ?
C33 C31 C32 108.4(4) . . ?
C30 C31 H31 109.9 . . ?
C33 C31 H31 109.9 . . ?
C32 C31 H31 109.9 . . ?
C25 C32 C31 110.3(4) . . ?
C25 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C25 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C27 C33 C31 109.7(4) . . ?
C27 C33 H33A 109.7 . . ?
C31 C33 H33A 109.7 . . ?
C27 C33 H33B 109.7 . . ?
C31 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C25 C34 C29 109.8(4) . . ?
C25 C34 H34A 109.7 . . ?
C29 C34 H34A 109.7 . . ?
C25 C34 H34B 109.7 . . ?
C29 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 O3 121.8(9) . . ?
C36 C35 H35A 106.9 . . ?
O3 C35 H35A 106.9 . . ?
C36 C35 H35B 106.9 . . ?
O3 C35 H35B 106.9 . . ?
H35A C35 H35B 106.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 Co1 O2 111.89(14) . . ?
O1 Co1 N1 97.17(14) . . ?
O2 Co1 N1 111.97(14) . . ?
O1 Co1 N2 117.39(14) . . ?
O2 Co1 N2 97.35(14) . . ?
N1 Co1 N2 121.76(15) . . ?
C7 N1 C15 118.0(4) . . ?
C7 N1 Co1 120.3(3) . . ?
C15 N1 Co1 121.7(3) . . ?
C14 N2 C25 117.7(4) . . ?
C14 N2 Co1 119.2(3) . . ?
C25 N2 Co1 123.1(3) . . ?
C1 O1 Co1 125.7(3) . . ?
C8 O2 Co1 124.8(3) . . ?
C35 O3 H3A 109.5 . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.097

