# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_a
_database_code_depnum_ccdc_archive 'CCDC 1980391'
loop_
_audit_author_name
_audit_author_address
'Mohammad Hedayetullah Mir'
;Aliah University
India
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 Co N2 O6'
_chemical_formula_weight         517.39

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   9.8195(3)
_cell_length_b                   27.7518(10)
_cell_length_c                   9.3876(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.0910(10)
_cell_angle_gamma                90
_cell_volume                     2316.80(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      28.36

_exptl_crystal_description       prism
_exptl_crystal_colour            reddish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             1470
_exptl_transmission_factor_min   0.745
_exptl_transmission_factor_max   0.862
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    0.787
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15018
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.178
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2028
_reflns_number_gt                1866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0903P)²+23.8937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2028
_refine_ls_number_parameters     167
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1975
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
C4 C 0.500000 0.0443(3) 0.250000 0.0388(17) Uani 1 2 d DS T P A 4
C5 C 0.3962(13) 0.0180(4) 0.2783(14) 0.109(3) Uani 1 1 d D U . A 4
H5 H 0.321478 0.033558 0.297061 0.131 Uiso 1 1 calc R U . A 4
C6 C 0.4032(15) -0.0325(5) 0.2787(16) 0.123(4) Uani 1 1 d . U . A 4
H6 H 0.332807 -0.049326 0.301378 0.148 Uiso 1 1 calc R U . A 4
C7 C 0.500000 -0.0574(3) 0.250000 0.058(2) Uani 1 2 d S T P A 4
Co1 Co 0.500000 0.27626(3) 0.250000 0.0263(3) Uani 1 2 d S T P A 4
O2 O 0.2776(3) 0.27659(12) 0.2323(4) 0.0325(8) Uani 1 1 d . . . A 4
O1 O 0.5857(4) 0.28067(13) 0.4957(4) 0.0362(9) Uani 1 1 d . . . A 4
H1A H 0.624538 0.253107 0.539469 0.054 Uiso 1 1 d R U . A 4
H1B H 0.513111 0.285037 0.524837 0.054 Uiso 1 1 d R U . A 4
O3 O 0.3087(4) 0.30737(17) 0.4644(5) 0.0525(12) Uani 1 1 d . . . A 4
N1 N 0.500000 0.1991(2) 0.250000 0.0363(14) Uani 1 2 d S T P A 4
N2 N 0.500000 0.3535(2) 0.250000 0.0345(13) Uani 1 2 d S T P A 4
C16 C 0.0663(6) 0.29429(19) 0.2734(6) 0.0335(11) Uani 1 1 d . . . A 4
C15 C 0.2315(5) 0.29298(18) 0.3296(6) 0.0311(11) Uani 1 1 d . . . A 4
C3 C 0.500000 0.0971(3) 0.250000 0.0369(16) Uani 1 2 d S T P A 4
C1 C 0.4288(7) 0.1735(2) 0.3189(7) 0.0431(13) Uani 1 1 d . . . A 4
H1 H 0.378876 0.190140 0.368539 0.052 Uiso 1 1 calc R U . A 4
C2 C 0.4252(7) 0.1241(2) 0.3203(7) 0.0444(13) Uani 1 1 d . . . A 4
H2 H 0.372414 0.108409 0.368702 0.053 Uiso 1 1 calc R U . A 4
C8 C 0.6095(7) 0.3787(2) 0.3639(8) 0.0469(14) Uani 1 1 d . . . A 4
H8 H 0.686283 0.361922 0.443308 0.056 Uiso 1 1 calc R U . A 4
C9 C 0.6127(8) 0.4282(2) 0.3680(9) 0.0568(17) Uani 1 1 d . . . A 4
H9 H 0.690351 0.443965 0.449639 0.068 Uiso 1 1 calc R U . A 4
C10 C 0.500000 0.4552(3) 0.250000 0.051(2) Uani 1 2 d S T P A 4
C11 C 0.500000 0.5088(4) 0.250000 0.059(2) Uani 1 2 d S TU P A 4
C12 C 0.5803(10) 0.5341(3) 0.3899(10) 0.073(2) Uani 1 1 d . U . A 4
H12 H 0.633140 0.517254 0.482930 0.087 Uiso 1 1 calc R U . A 4
C13 C 0.5814(11) 0.5846(3) 0.3903(12) 0.084(2) Uani 1 1 d . U . A 4
H13 H 0.635295 0.601713 0.482494 0.100 Uiso 1 1 calc R U . A 4
C14 C 0.500000 0.6084(5) 0.250000 0.085(4) Uani 1 2 d S TU P A 4
H14 H 0.500000 0.641961 0.250001 0.102 Uiso 1 2 calc R U P A 4
H7 H 0.500000 -0.095(4) 0.250000 0.06(3) Uiso 1 2 d S . P B 4


_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
C4 C5 1.367(11) 2_655 ?
C4 C5 1.367(11) . ?
C4 C3 1.466(11) . ?
C5 C6 1.405(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.294(13) . ?
C6 H6 0.9300 . ?
C7 H7 1.05(10) . ?
Co1 O1 2.097(4) . ?
Co1 O1 2.097(4) 2_655 ?
Co1 O2 2.119(3) 2_655 ?
Co1 O2 2.119(3) . ?
Co1 N1 2.141(6) . ?
Co1 N2 2.142(6) . ?
O2 C15 1.264(6) . ?
O1 H1A 0.8755 . ?
O1 H1B 0.8741 . ?
O3 C15 1.234(6) . ?
N1 C1 1.341(6) . ?
N1 C1 1.341(6) 2_655 ?
N2 C8 1.348(7) . ?
N2 C8 1.348(7) 2_655 ?
C16 C16 1.185(10) 2 ?
C16 C15 1.478(7) . ?
C3 C2 1.395(7) . ?
C3 C2 1.395(7) 2_655 ?
C1 C2 1.371(8) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C8 C9 1.373(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.488(13) . ?
C11 C12 1.400(10) . ?
C11 C12 1.400(10) 2_655 ?
C12 C13 1.404(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(11) . ?
C13 H13 0.9300 . ?
C14 H14 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
C5 C4 C5 115.6(12) 2_655 . ?
C5 C4 C3 122.2(6) 2_655 . ?
C5 C4 C3 122.2(6) . . ?
C4 C5 C6 119.6(11) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 124.9(12) . . ?
C7 C6 H6 117.5 . . ?
C5 C6 H6 117.5 . . ?
C6 C7 C6 115.3(15) 2_655 . ?
C6 C7 H7 122.3(7) 2_655 . ?
C6 C7 H7 122.3(7) . . ?
O1 Co1 O2 90.34(14) . . ?
O1 Co1 O2 89.63(14) 2_655 . ?
O2 Co1 O2 179.51(19) 2_655 . ?
O1 Co1 N1 93.35(10) . . ?
O1 Co1 N1 93.35(10) 2_655 . ?
O2 Co1 N1 90.24(10) 2_655 . ?
O2 Co1 N1 90.25(10) . . ?
O1 Co1 N2 86.65(10) . . ?
O1 Co1 N2 86.65(10) 2_655 . ?
O2 Co1 N2 89.76(10) 2_655 . ?
O2 Co1 N2 89.75(10) . . ?
N1 Co1 N2 180.0 . . ?
C15 O2 Co1 128.2(3) . . ?
Co1 O1 H1A 110.9 . . ?
Co1 O1 H1B 110.6 . . ?
H1A O1 H1B 103.0 . . ?
C1 N1 Co1 122.1(3) . . ?
C1 N1 Co1 122.1(3) 2_655 . ?
C8 N2 Co1 121.4(3) . . ?
C8 N2 Co1 121.4(3) 2_655 . ?
C16 C16 C15 178.4(4) 2 . ?
O3 C15 O2 127.2(4) . . ?
O3 C15 C16 117.6(4) . . ?
O2 C15 C16 115.2(4) . . ?
C2 C3 C4 122.4(4) . . ?
C2 C3 C4 122.4(4) 2_655 . ?
N1 C1 C2 123.8(5) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 120.7(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
N2 C8 C9 122.9(6) . . ?
N2 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C10 120.7(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C9 115.5(8) 2_655 . ?
C9 C10 C11 122.2(4) 2_655 . ?
C9 C10 C11 122.2(4) . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 C10 120.0(5) 2_655 . ?
C11 C12 C13 120.2(8) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 118.3(10) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C13 123.0(13) . 2_655 ?
C13 C14 H14 118.5 . . ?
C13 C14 H14 118.5 2_655 . ?

_refine_diff_density_max         1.655
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_693M_a_a
_database_code_depnum_ccdc_archive 'CCDC 1980392'
loop_
_audit_author_name
_audit_author_address
'Mohammad Hedayetullah Mir'
;Aliah University
India
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-05-01 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         ?
_chemical_formula_sum            'C26 H20 Br2 Co N2 O7'
_chemical_formula_weight         691.19

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      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                   9.3188(6)
_cell_length_b                   33.926(2)
_cell_length_c                   9.8051(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.483(3)
_cell_angle_gamma                90
_cell_volume                     2750.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8386
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.32

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_F_000             1372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    3.576
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16835
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         24.982
_diffrn_reflns_theta_full        24.983
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2422
_reflns_number_gt                1795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.1461P)²+22.7389P] 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         2422
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2630
_refine_ls_wR_factor_gt          0.2190
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.22253(4) 0.7500 0.0318(4) Uani 1 2 d S T P . .
Br1 Br 0.5000 0.55090(5) 0.7500 0.0984(7) Uani 1 2 d S T P . .
Br2 Br 0.5000 -0.10619(5) 0.7500 0.1369(11) Uani 1 2 d S T P . .
O2 O 0.4812(6) 0.22327(14) 0.5274(4) 0.0391(12) Uani 1 1 d . . . . .
O1 O 0.2462(5) 0.22107(14) 0.6526(5) 0.0423(12) Uani 1 1 d . . . . .
H2A H 0.1964 0.2210 0.7158 0.051 Uiso 1 1 calc R U . . .
H1B H 0.1838 0.2205 0.5464 0.051 Uiso 1 1 calc R U . . .
N1 N 0.5000 0.2852(3) 0.7500 0.0344(18) Uani 1 2 d S T P . .
N2 N 0.5000 0.1592(2) 0.7500 0.0365(18) Uani 1 2 d S T P . .
O3 O 0.7187(7) 0.1988(2) 0.5674(6) 0.0708(19) Uani 1 1 d . . . . .
C15 C 0.5815(8) 0.2103(2) 0.4845(7) 0.0388(16) Uani 1 1 d . . . . .
C3 C 0.5000 0.3684(3) 0.7500 0.036(2) Uani 1 2 d S T P . .
C16 C 0.5225(9) 0.2100(2) 0.3171(8) 0.0395(16) Uani 1 1 d . . . . .
C1 C 0.5796(9) 0.3063(3) 0.6894(8) 0.0492(19) Uani 1 1 d . . . . .
H1A H 0.6366 0.2928 0.6473 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5802(9) 0.3467(3) 0.6870(9) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.6357 0.3597 0.6421 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5000 0.4119(3) 0.7500 0.046(2) Uani 1 2 d S T P . .
C8 C 0.3826(11) 0.1380(3) 0.6421(10) 0.070(3) Uani 1 1 d . . . . .
H8 H 0.2978 0.1515 0.5637 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5000 0.0764(3) 0.7500 0.048(3) Uani 1 2 d S T P . .
C11 C 0.5000 0.0326(3) 0.7500 0.056(3) Uani 1 2 d S T P . .
C9 C 0.3775(12) 0.0981(3) 0.6379(12) 0.080(3) Uani 1 1 d . . . . .
H9 H 0.2908 0.0852 0.5588 0.096 Uiso 1 1 calc R U . . .
C5 C 0.4279(15) 0.4340(3) 0.8200(14) 0.085(3) Uani 1 1 d . . . . .
H5 H 0.3788 0.4209 0.8706 0.102 Uiso 1 1 calc R U . . .
C7 C 0.5000 0.4948(4) 0.7500 0.066(3) Uani 1 2 d S T P . .
C13 C 0.4153(17) -0.0301(4) 0.617(2) 0.112(5) Uani 1 1 d . . . . .
H13 H 0.3576 -0.0438 0.5257 0.134 Uiso 1 1 calc R U . . .
C14 C 0.5000 -0.0501(5) 0.7500 0.093(6) Uani 1 2 d S T P . .
C12 C 0.4142(14) 0.0106(3) 0.6175(15) 0.087(3) Uani 1 1 d . . . . .
H12 H 0.3535 0.0237 0.5253 0.105 Uiso 1 1 calc R U . . .
O4 O 0.5000 0.6432(6) 0.7500 0.180(8) Uani 1 2 d S T P . .
C6 C 0.4249(16) 0.4745(3) 0.8186(14) 0.093(4) Uani 1 1 d . . . . .
H6 H 0.3716 0.4880 0.8644 0.111 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
Co1 O1 2.103(4) 2_656 ?
Co1 O1 2.103(4) . ?
Co1 O2 2.107(4) 2_656 ?
Co1 O2 2.107(4) . ?
Co1 N1 2.125(9) . ?
Co1 N2 2.149(8) . ?
Br1 C7 1.903(14) . ?
Br2 C14 1.903(17) . ?
O2 C15 1.268(8) . ?
O1 H2A 0.9300 . ?
O1 H1B 0.9300 . ?
N1 C1 1.351(9) . ?
N1 C1 1.351(9) 2_656 ?
N2 C8 1.329(9) . ?
N2 C8 1.329(9) 2_656 ?
O3 C15 1.220(8) . ?
C15 C16 1.471(9) . ?
C3 C2 1.382(9) 2_656 ?
C3 C2 1.382(9) . ?
C3 C4 1.474(16) . ?
C16 C16 1.182(13) 2_655 ?
C1 C2 1.370(12) . ?
C1 H1A 0.9300 . ?
C2 H2 0.9300 . ?
C4 C5 1.384(11) 2_656 ?
C4 C5 1.384(11) . ?
C8 C9 1.355(13) . ?
C8 H8 0.9300 . ?
C10 C9 1.376(11) 2_656 ?
C10 C9 1.376(11) . ?
C10 C11 1.485(16) . ?
C11 C12 1.388(12) 2_656 ?
C11 C12 1.388(13) . ?
C9 H9 0.9300 . ?
C5 C6 1.372(15) . ?
C5 H5 0.9300 . ?
C7 C6 1.361(13) 2_656 ?
C7 C6 1.361(13) . ?
C13 C14 1.352(18) . ?
C13 C12 1.380(16) . ?
C13 H13 0.9300 . ?
C14 C13 1.352(18) 2_656 ?
C12 H12 0.9300 . ?
C6 H6 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 177.3(3) 2_656 . ?
O1 Co1 O2 89.52(18) 2_656 2_656 ?
O1 Co1 O2 90.52(18) . 2_656 ?
O1 Co1 O2 90.52(18) 2_656 . ?
O1 Co1 O2 89.52(18) . . ?
O2 Co1 O2 178.6(3) 2_656 . ?
O1 Co1 N1 91.35(14) 2_656 . ?
O1 Co1 N1 91.35(14) . . ?
O2 Co1 N1 89.32(13) 2_656 . ?
O2 Co1 N1 89.32(13) . . ?
O1 Co1 N2 88.65(14) 2_656 . ?
O1 Co1 N2 88.65(14) . . ?
O2 Co1 N2 90.68(13) 2_656 . ?
O2 Co1 N2 90.68(13) . . ?
N1 Co1 N2 180.0 . . ?
C15 O2 Co1 128.2(4) . . ?
Co1 O1 H2A 120.0 . . ?
Co1 O1 H1B 120.0 . . ?
H2A O1 H1B 120.0 . . ?
C1 N1 C1 115.8(9) . 2_656 ?
C1 N1 Co1 122.1(5) . . ?
C1 N1 Co1 122.1(5) 2_656 . ?
C8 N2 C8 114.4(10) . 2_656 ?
C8 N2 Co1 122.8(5) . . ?
C8 N2 Co1 122.8(5) 2_656 . ?
O3 C15 O2 126.6(6) . . ?
O3 C15 C16 118.6(6) . . ?
O2 C15 C16 114.8(6) . . ?
C2 C3 C2 115.5(10) 2_656 . ?
C2 C3 C4 122.2(5) 2_656 . ?
C2 C3 C4 122.2(5) . . ?
C16 C16 C15 178.9(10) 2_655 . ?
N1 C1 C2 123.1(7) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 121.2(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C5 C4 C5 114.1(12) 2_656 . ?
C5 C4 C3 122.9(6) 2_656 . ?
C5 C4 C3 122.9(6) . . ?
N2 C8 C9 124.8(8) . . ?
N2 C8 H8 117.6 . . ?
C9 C8 H8 117.6 . . ?
C9 C10 C9 115.4(11) 2_656 . ?
C9 C10 C11 122.3(6) 2_656 . ?
C9 C10 C11 122.3(6) . . ?
C12 C11 C12 114.8(13) 2_656 . ?
C12 C11 C10 122.6(7) 2_656 . ?
C12 C11 C10 122.6(7) . . ?
C8 C9 C10 120.3(8) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C6 C5 C4 123.4(9) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C6 C7 C6 119.1(14) 2_656 . ?
C6 C7 Br1 120.4(7) 2_656 . ?
C6 C7 Br1 120.4(7) . . ?
C14 C13 C12 120.1(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C13 119.8(17) . 2_656 ?
C13 C14 Br2 120.1(9) . . ?
C13 C14 Br2 120.1(9) 2_656 . ?
C13 C12 C11 122.6(13) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C7 C6 C5 119.9(10) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?

_refine_diff_density_max         1.449
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.170

