# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1514611'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H42 Br2 Cl2 Co2 N10 O12'
_chemical_formula_weight         1275.54

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.368(5)
_cell_length_b                   16.766(7)
_cell_length_c                   17.431(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.213(19)
_cell_angle_gamma                90.00
_cell_volume                     2574.1(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8712
_cell_measurement_theta_min      2.4296
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7728
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22049
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.47
_reflns_number_total             5868
_reflns_number_gt                5040
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0418P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5868
_refine_ls_number_parameters     379
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.102
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.22037(3) -0.131246(16) -0.14360(2) 0.04569(10) Uani 1 1 d . . .
Co1 Co 0.38978(3) 0.035652(18) 0.17864(2) 0.03083(9) Uani 1 1 d . . .
O1 O 0.54147(18) 0.06358(10) 0.15812(12) 0.0376(4) Uani 1 1 d . . .
O2 O 0.31795(18) -0.03631(10) 0.04298(13) 0.0395(4) Uani 1 1 d . . .
N1 N 0.2462(2) 0.04241(12) 0.22551(15) 0.0372(5) Uani 1 1 d . . .
N2 N 0.5254(2) 0.09923(12) 0.31243(15) 0.0364(4) Uani 1 1 d . . .
N3 N 0.4184(2) -0.07721(12) 0.23668(15) 0.0369(4) Uani 1 1 d . . .
N4 N 0.2023(2) 0.10536(13) 0.06747(15) 0.0400(5) Uani 1 1 d . . .
C1 C 0.5293(2) 0.03648(13) 0.08498(16) 0.0295(5) Uani 1 1 d . . .
C2 C 0.3989(2) -0.02292(13) 0.01898(17) 0.0309(5) Uani 1 1 d . . .
C3 C 0.3798(2) -0.05686(14) -0.06225(17) 0.0321(5) Uani 1 1 d . . .
C4 C 0.2909(3) 0.11673(16) 0.2832(2) 0.0432(6) Uani 1 1 d . . .
H4A H 0.2589 0.1145 0.3232 0.052 Uiso 1 1 calc R . .
H4B H 0.2406 0.1617 0.2384 0.052 Uiso 1 1 calc R . .
C5 C 0.4593(3) 0.12819(14) 0.34890(19) 0.0396(6) Uani 1 1 d . . .
C6 C 0.5420(4) 0.16814(19) 0.4383(2) 0.0597(8) Uani 1 1 d . . .
H6A H 0.4940 0.1889 0.4617 0.072 Uiso 1 1 calc R . .
C7 C 0.6957(4) 0.1769(2) 0.4923(2) 0.0652(9) Uani 1 1 d . . .
H7A H 0.7527 0.2036 0.5527 0.078 Uiso 1 1 calc R . .
C8 C 0.7653(3) 0.14617(18) 0.4569(2) 0.0566(8) Uani 1 1 d . . .
H8A H 0.8697 0.1508 0.4933 0.068 Uiso 1 1 calc R . .
C9 C 0.6776(3) 0.10850(17) 0.3667(2) 0.0459(6) Uani 1 1 d . . .
H9A H 0.7240 0.0887 0.3418 0.055 Uiso 1 1 calc R . .
C10 C 0.2728(3) -0.02828(16) 0.2853(2) 0.0490(7) Uani 1 1 d . . .
H10A H 0.1762 -0.0472 0.2651 0.059 Uiso 1 1 calc R . .
H10B H 0.3349 -0.0129 0.3544 0.059 Uiso 1 1 calc R . .
C11 C 0.3500(3) -0.09487(14) 0.27495(18) 0.0380(5) Uani 1 1 d . . .
C12 C 0.3579(3) -0.17099(16) 0.3099(2) 0.0503(7) Uani 1 1 d . . .
H12A H 0.3042 -0.1830 0.3323 0.060 Uiso 1 1 calc R . .
C13 C 0.4454(4) -0.22794(17) 0.3111(2) 0.0591(8) Uani 1 1 d . . .
H13A H 0.4527 -0.2790 0.3348 0.071 Uiso 1 1 calc R . .
C14 C 0.5223(4) -0.20831(17) 0.2768(2) 0.0601(8) Uani 1 1 d . . .
H14A H 0.5860 -0.2452 0.2796 0.072 Uiso 1 1 calc R . .
C15 C 0.5041(3) -0.13388(15) 0.2384(2) 0.0475(6) Uani 1 1 d . . .
H15A H 0.5528 -0.1219 0.2125 0.057 Uiso 1 1 calc R . .
C16 C 0.0882(3) 0.04761(17) 0.1332(2) 0.0476(7) Uani 1 1 d . . .
H16A H 0.0232 0.0661 0.1478 0.057 Uiso 1 1 calc R . .
H16B H 0.0532 -0.0047 0.1029 0.057 Uiso 1 1 calc R . .
C17 C 0.0794(3) 0.10445(16) 0.0634(2) 0.0431(6) Uani 1 1 d . . .
C18 C -0.0460(3) 0.15155(18) -0.0024(2) 0.0551(8) Uani 1 1 d . . .
H18A H -0.1286 0.1508 -0.0033 0.066 Uiso 1 1 calc R . .
C19 C -0.0467(3) 0.1994(2) -0.0665(2) 0.0639(9) Uani 1 1 d . . .
H19A H -0.1300 0.2318 -0.1110 0.077 Uiso 1 1 calc R . .
C20 C 0.0765(4) 0.1995(2) -0.0650(2) 0.0636(8) Uani 1 1 d . . .
H20A H 0.0768 0.2309 -0.1089 0.076 Uiso 1 1 calc R . .
C21 C 0.1991(3) 0.15168(17) 0.0038(2) 0.0503(7) Uani 1 1 d . . .
H21A H 0.2829 0.1517 0.0058 0.060 Uiso 1 1 calc R . .
N5 N 0.3410(5) 0.4423(3) 0.0002(3) 0.1253(15) Uani 1 1 d . . .
C22 C 0.0749(7) 0.4350(4) -0.0551(5) 0.167(3) Uani 1 1 d . . .
H22A H 0.0794 0.4295 0.0015 0.251 Uiso 1 1 d R . .
H22B H 0.0217 0.3904 -0.0986 0.251 Uiso 1 1 d R . .
H22C H 0.0225 0.4834 -0.0895 0.251 Uiso 1 1 d R . .
C23 C 0.2221(6) 0.4377(3) -0.0239(4) 0.0938(13) Uani 1 1 d . . .
Cl1 Cl 0.1233(4) 0.3424(2) 0.2418(3) 0.0728(10) Uani 0.67 1 d PDU A 1
O3 O 0.0485(7) 0.4087(3) 0.2442(6) 0.140(2) Uani 0.67 1 d PDU A 1
O4 O 0.1347(6) 0.3540(6) 0.1663(4) 0.138(2) Uani 0.67 1 d PDU A 1
O5 O 0.0347(6) 0.2745(3) 0.2231(4) 0.1247(18) Uani 0.67 1 d PDU A 1
O6 O 0.2719(8) 0.3453(5) 0.3345(5) 0.107(2) Uani 0.67 1 d PDU A 1
Cl2 Cl 0.1309(11) 0.3493(6) 0.2371(7) 0.100(3) Uani 0.33 1 d PDU B 2
O7 O 0.1122(13) 0.2942(6) 0.1666(7) 0.110(4) Uani 0.33 1 d PDU B 2
O8 O 0.1550(15) 0.4236(6) 0.2088(12) 0.170(6) Uani 0.33 1 d PDU B 2
O9 O -0.0016(11) 0.3556(10) 0.2267(9) 0.126(4) Uani 0.33 1 d PDU B 2
O10 O 0.2526(15) 0.3123(8) 0.3297(9) 0.097(5) Uani 0.33 1 d PDU B 2


_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 C3 1.898(2) . ?
Co1 O1 2.0250(17) . ?
Co1 N3 2.072(2) . ?
Co1 N2 2.099(2) . ?
Co1 N4 2.108(2) . ?
Co1 N1 2.243(2) . ?
Co1 O2 2.2962(18) . ?
O1 C1 1.276(3) . ?
O2 C2 1.249(3) . ?
N1 C16 1.473(3) . ?
N1 C4 1.475(3) . ?
N1 C10 1.478(3) . ?
N2 C5 1.345(3) . ?
N2 C9 1.358(3) . ?
N3 C11 1.339(3) . ?
N3 C15 1.348(3) . ?
N4 C21 1.336(3) . ?
N4 C17 1.353(3) . ?
C1 C3 1.364(3) 3_655 ?
C1 C2 1.535(3) . ?
C2 C3 1.410(3) . ?
C3 C1 1.364(3) 3_655 ?
C4 C5 1.497(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.382(4) . ?
C6 C7 1.371(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.375(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.372(4) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.500(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.393(4) . ?
C12 C13 1.369(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.377(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.368(4) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.499(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.380(4) . ?
C18 C19 1.371(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.383(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.383(4) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
N5 C23 1.137(5) . ?
C22 C23 1.396(7) . ?
C22 H22A 0.9599 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
Cl1 O5 1.416(6) . ?
Cl1 O3 1.416(5) . ?
Cl1 O4 1.416(6) . ?
Cl1 O6 1.420(5) . ?
Cl2 O9 1.404(8) . ?
Cl2 O8 1.429(9) . ?
Cl2 O7 1.442(8) . ?
Cl2 O10 1.443(9) . ?

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 N3 114.15(8) . . ?
O1 Co1 N2 88.26(8) . . ?
N3 Co1 N2 98.22(8) . . ?
O1 Co1 N4 100.86(8) . . ?
N3 Co1 N4 135.29(8) . . ?
N2 Co1 N4 110.21(8) . . ?
O1 Co1 N1 161.76(7) . . ?
N3 Co1 N1 78.11(8) . . ?
N2 Co1 N1 76.23(8) . . ?
N4 Co1 N1 76.18(8) . . ?
O1 Co1 O2 74.20(6) . . ?
N3 Co1 O2 82.35(7) . . ?
N2 Co1 O2 160.78(7) . . ?
N4 Co1 O2 81.37(8) . . ?
N1 Co1 O2 122.33(7) . . ?
C1 O1 Co1 121.83(14) . . ?
C2 O2 Co1 113.14(14) . . ?
C16 N1 C4 110.5(2) . . ?
C16 N1 C10 112.5(2) . . ?
C4 N1 C10 111.6(2) . . ?
C16 N1 Co1 105.76(16) . . ?
C4 N1 Co1 105.94(14) . . ?
C10 N1 Co1 110.18(14) . . ?
C5 N2 C9 118.5(2) . . ?
C5 N2 Co1 118.11(16) . . ?
C9 N2 Co1 123.31(17) . . ?
C11 N3 C15 118.2(2) . . ?
C11 N3 Co1 118.93(16) . . ?
C15 N3 Co1 122.88(17) . . ?
C21 N4 C17 118.6(2) . . ?
C21 N4 Co1 124.50(18) . . ?
C17 N4 Co1 116.87(18) . . ?
O1 C1 C3 125.3(2) . 3_655 ?
O1 C1 C2 115.07(18) . . ?
C3 C1 C2 119.65(19) 3_655 . ?
O2 C2 C3 125.9(2) . . ?
O2 C2 C1 115.62(19) . . ?
C3 C2 C1 118.52(19) . . ?
C1 C3 C2 121.8(2) 3_655 . ?
C1 C3 Br1 119.26(17) 3_655 . ?
C2 C3 Br1 118.93(16) . . ?
N1 C4 C5 110.6(2) . . ?
N1 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N2 C5 C6 121.5(3) . . ?
N2 C5 C4 114.7(2) . . ?
C6 C5 C4 123.7(2) . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
N2 C9 C8 122.2(3) . . ?
N2 C9 H9A 118.9 . . ?
C8 C9 H9A 118.9 . . ?
N1 C10 C11 112.7(2) . . ?
N1 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C12 121.6(2) . . ?
N3 C11 C10 117.6(2) . . ?
C12 C11 C10 120.7(2) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
N3 C15 C14 122.5(3) . . ?
N3 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
N1 C16 C17 109.5(2) . . ?
N1 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
N1 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 C18 121.7(3) . . ?
N4 C17 C16 115.4(2) . . ?
C18 C17 C16 122.9(3) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 H20A 121.0 . . ?
C19 C20 H20A 121.0 . . ?
N4 C21 C20 122.7(3) . . ?
N4 C21 H21A 118.7 . . ?
C20 C21 H21A 118.7 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C22 177.7(6) . . ?
O5 Cl1 O3 106.6(4) . . ?
O5 Cl1 O4 111.5(4) . . ?
O3 Cl1 O4 109.2(5) . . ?
O5 Cl1 O6 116.8(5) . . ?
O3 Cl1 O6 104.2(5) . . ?
O4 Cl1 O6 108.1(5) . . ?
O9 Cl2 O8 108.3(10) . . ?
O9 Cl2 O7 111.7(10) . . ?
O8 Cl2 O7 102.9(9) . . ?
O9 Cl2 O10 111.5(10) . . ?
O8 Cl2 O10 120.3(10) . . ?
O7 Cl2 O10 101.5(9) . . ?

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
N3 Co1 O1 C1 77.43(19) . . . . ?
N2 Co1 O1 C1 175.66(18) . . . . ?
N4 Co1 O1 C1 -74.10(19) . . . . ?
N1 Co1 O1 C1 -152.9(2) . . . . ?
O2 Co1 O1 C1 3.60(17) . . . . ?
O1 Co1 O2 C2 -2.38(16) . . . . ?
N3 Co1 O2 C2 -120.21(17) . . . . ?
N2 Co1 O2 C2 -27.2(3) . . . . ?
N4 Co1 O2 C2 101.57(17) . . . . ?
N1 Co1 O2 C2 169.11(15) . . . . ?
O1 Co1 N1 C16 114.0(2) . . . . ?
N3 Co1 N1 C16 -111.80(17) . . . . ?
N2 Co1 N1 C16 146.54(17) . . . . ?
N4 Co1 N1 C16 31.30(16) . . . . ?
O2 Co1 N1 C16 -38.91(18) . . . . ?
O1 Co1 N1 C4 -3.3(3) . . . . ?
N3 Co1 N1 C4 130.83(17) . . . . ?
N2 Co1 N1 C4 29.17(15) . . . . ?
N4 Co1 N1 C4 -86.07(16) . . . . ?
O2 Co1 N1 C4 -156.28(15) . . . . ?
O1 Co1 N1 C10 -124.2(2) . . . . ?
N3 Co1 N1 C10 9.98(16) . . . . ?
N2 Co1 N1 C10 -91.67(18) . . . . ?
N4 Co1 N1 C10 153.08(18) . . . . ?
O2 Co1 N1 C10 82.87(18) . . . . ?
O1 Co1 N2 C5 156.27(19) . . . . ?
N3 Co1 N2 C5 -89.58(19) . . . . ?
N4 Co1 N2 C5 55.3(2) . . . . ?
N1 Co1 N2 C5 -14.04(18) . . . . ?
O2 Co1 N2 C5 -179.91(18) . . . . ?
O1 Co1 N2 C9 -27.7(2) . . . . ?
N3 Co1 N2 C9 86.4(2) . . . . ?
N4 Co1 N2 C9 -128.7(2) . . . . ?
N1 Co1 N2 C9 162.0(2) . . . . ?
O2 Co1 N2 C9 -3.9(4) . . . . ?
O1 Co1 N3 C11 164.28(17) . . . . ?
N2 Co1 N3 C11 72.50(19) . . . . ?
N4 Co1 N3 C11 -57.4(2) . . . . ?
N1 Co1 N3 C11 -1.47(18) . . . . ?
O2 Co1 N3 C11 -126.90(19) . . . . ?
O1 Co1 N3 C15 -15.2(2) . . . . ?
N2 Co1 N3 C15 -107.0(2) . . . . ?
N4 Co1 N3 C15 123.1(2) . . . . ?
N1 Co1 N3 C15 179.0(2) . . . . ?
O2 Co1 N3 C15 53.6(2) . . . . ?
O1 Co1 N4 C21 1.4(2) . . . . ?
N3 Co1 N4 C21 -140.4(2) . . . . ?
N2 Co1 N4 C21 93.5(2) . . . . ?
N1 Co1 N4 C21 162.9(2) . . . . ?
O2 Co1 N4 C21 -70.6(2) . . . . ?
O1 Co1 N4 C17 -176.42(17) . . . . ?
N3 Co1 N4 C17 41.8(2) . . . . ?
N2 Co1 N4 C17 -84.26(18) . . . . ?
N1 Co1 N4 C17 -14.85(17) . . . . ?
O2 Co1 N4 C17 111.62(18) . . . . ?
Co1 O1 C1 C3 175.13(18) . . . 3_655 ?
Co1 O1 C1 C2 -4.2(3) . . . . ?
Co1 O2 C2 C3 -178.46(19) . . . . ?
Co1 O2 C2 C1 1.1(2) . . . . ?
O1 C1 C2 O2 1.7(3) . . . . ?
C3 C1 C2 O2 -177.7(2) 3_655 . . . ?
O1 C1 C2 C3 -178.7(2) . . . . ?
C3 C1 C2 C3 2.0(4) 3_655 . . . ?
O2 C2 C3 C1 177.6(2) . . . 3_655 ?
C1 C2 C3 C1 -2.0(4) . . . 3_655 ?
O2 C2 C3 Br1 -1.1(3) . . . . ?
C1 C2 C3 Br1 179.34(15) . . . . ?
C16 N1 C4 C5 -154.6(2) . . . . ?
C10 N1 C4 C5 79.5(2) . . . . ?
Co1 N1 C4 C5 -40.5(2) . . . . ?
C9 N2 C5 C6 1.4(4) . . . . ?
Co1 N2 C5 C6 177.6(2) . . . . ?
C9 N2 C5 C4 178.8(2) . . . . ?
Co1 N2 C5 C4 -5.0(3) . . . . ?
N1 C4 C5 N2 32.1(3) . . . . ?
N1 C4 C5 C6 -150.6(3) . . . . ?
N2 C5 C6 C7 -1.5(5) . . . . ?
C4 C5 C6 C7 -178.7(3) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C5 N2 C9 C8 0.1(4) . . . . ?
Co1 N2 C9 C8 -175.9(2) . . . . ?
C7 C8 C9 N2 -1.4(5) . . . . ?
C16 N1 C10 C11 101.3(3) . . . . ?
C4 N1 C10 C11 -133.8(2) . . . . ?
Co1 N1 C10 C11 -16.4(3) . . . . ?
C15 N3 C11 C12 -4.2(4) . . . . ?
Co1 N3 C11 C12 176.33(19) . . . . ?
C15 N3 C11 C10 171.8(2) . . . . ?
Co1 N3 C11 C10 -7.7(3) . . . . ?
N1 C10 C11 N3 16.5(3) . . . . ?
N1 C10 C11 C12 -167.5(2) . . . . ?
N3 C11 C12 C13 4.2(4) . . . . ?
C10 C11 C12 C13 -171.7(3) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C15 -2.9(5) . . . . ?
C11 N3 C15 C14 0.6(4) . . . . ?
Co1 N3 C15 C14 -179.9(2) . . . . ?
C13 C14 C15 N3 3.0(5) . . . . ?
C4 N1 C16 C17 71.3(3) . . . . ?
C10 N1 C16 C17 -163.2(2) . . . . ?
Co1 N1 C16 C17 -42.9(2) . . . . ?
C21 N4 C17 C18 -1.9(4) . . . . ?
Co1 N4 C17 C18 176.0(2) . . . . ?
C21 N4 C17 C16 176.7(2) . . . . ?
Co1 N4 C17 C16 -5.4(3) . . . . ?
N1 C16 C17 N4 34.1(3) . . . . ?
N1 C16 C17 C18 -147.4(2) . . . . ?
N4 C17 C18 C19 1.2(4) . . . . ?
C16 C17 C18 C19 -177.3(3) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 -1.3(5) . . . . ?
C17 N4 C21 C20 1.0(4) . . . . ?
Co1 N4 C21 C20 -176.7(2) . . . . ?
C19 C20 C21 N4 0.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1514610'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H42 Br2 Cl2 Co2 N8 O15'
_chemical_formula_weight         1247.42

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   26.891(6)
_cell_length_b                   11.090(3)
_cell_length_c                   16.954(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.458(4)
_cell_angle_gamma                90.00
_cell_volume                     5051(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6797
_cell_measurement_theta_min      2.3054
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.422
_exptl_crystal_size_min          0.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21090
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.51
_reflns_number_total             5793
_reflns_number_gt                4622
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0864P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5793
_refine_ls_number_parameters     361
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.084
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.334626(14) 0.11255(3) 0.11790(2) 0.05018(14) Uani 1 1 d . . .
Co1 Co 0.157201(15) -0.03974(3) -0.01284(2) 0.03601(14) Uani 1 1 d . . .
O2 O 0.23060(9) 0.02556(19) 0.04836(14) 0.0457(5) Uani 1 1 d . . .
N2 N 0.14067(10) -0.0824(3) 0.10278(15) 0.0418(6) Uani 1 1 d . . .
N4 N 0.20778(10) -0.1118(2) -0.09157(17) 0.0409(6) Uani 1 1 d . . .
C3 C 0.28646(11) 0.1908(3) 0.05118(18) 0.0372(6) Uani 1 1 d . . .
O1 O 0.16389(9) 0.13678(19) -0.04109(14) 0.0445(5) Uani 1 1 d . . .
C2 C 0.24196(12) 0.1296(2) 0.02898(18) 0.0365(6) Uani 1 1 d . . .
C1 C 0.29642(11) 0.3044(3) 0.02451(18) 0.0373(6) Uani 1 1 d . . .
N3 N 0.08465(10) -0.0340(3) -0.06613(16) 0.0438(6) Uani 1 1 d . . .
C5 C 0.12073(13) -0.1911(3) 0.11726(19) 0.0454(7) Uani 1 1 d . . .
N1 N 0.13477(11) -0.2342(2) -0.02337(16) 0.0424(6) Uani 1 1 d . . .
C11 C 0.06603(13) -0.1377(4) -0.0963(2) 0.0524(9) Uani 1 1 d . . .
C10 C 0.09982(14) -0.2431(3) -0.0932(2) 0.0539(9) Uani 1 1 d . . .
H10A H 0.1184 -0.2461 -0.1409 0.065 Uiso 1 1 calc R . .
H10B H 0.0805 -0.3166 -0.0901 0.065 Uiso 1 1 calc R . .
C18 C 0.23675(15) -0.2918(3) -0.1527(2) 0.0568(9) Uani 1 1 d . . .
H18A H 0.2368 -0.3755 -0.1560 0.068 Uiso 1 1 calc R . .
C17 C 0.20983(13) -0.2329(3) -0.0965(2) 0.0445(7) Uani 1 1 d . . .
C15 C 0.05675(14) 0.0653(4) -0.0695(2) 0.0602(10) Uani 1 1 d . . .
H15A H 0.0696 0.1363 -0.0479 0.072 Uiso 1 1 calc R . .
C21 C 0.23504(14) -0.0469(3) -0.1405(2) 0.0525(9) Uani 1 1 d . . .
H21A H 0.2344 0.0368 -0.1367 0.063 Uiso 1 1 calc R . .
C9 C 0.14724(14) -0.0045(4) 0.1626(2) 0.0520(8) Uani 1 1 d . . .
H9A H 0.1610 0.0706 0.1526 0.062 Uiso 1 1 calc R . .
C12 C 0.01814(17) -0.1429(5) -0.1309(3) 0.0810(14) Uani 1 1 d . . .
H12A H 0.0054 -0.2150 -0.1512 0.097 Uiso 1 1 calc R . .
C4 C 0.11089(15) -0.2736(3) 0.0493(2) 0.0541(9) Uani 1 1 d . . .
H4A H 0.1229 -0.3535 0.0635 0.065 Uiso 1 1 calc R . .
H4B H 0.0752 -0.2790 0.0387 0.065 Uiso 1 1 calc R . .
C8 C 0.13443(16) -0.0312(5) 0.2384(2) 0.0667(12) Uani 1 1 d . . .
H8A H 0.1387 0.0252 0.2787 0.080 Uiso 1 1 calc R . .
C19 C 0.26367(16) -0.2224(4) -0.2040(2) 0.0629(10) Uani 1 1 d . . .
H19A H 0.2814 -0.2591 -0.2434 0.075 Uiso 1 1 calc R . .
C14 C 0.00910(17) 0.0661(6) -0.1043(3) 0.0851(15) Uani 1 1 d . . .
H14A H -0.0091 0.1374 -0.1068 0.102 Uiso 1 1 calc R . .
C16 C 0.18063(14) -0.2992(3) -0.0363(2) 0.0510(8) Uani 1 1 d . . .
H16A H 0.1730 -0.3800 -0.0549 0.061 Uiso 1 1 calc R . .
H16B H 0.2002 -0.3054 0.0130 0.061 Uiso 1 1 calc R . .
C20 C 0.26401(16) -0.0991(4) -0.1961(3) 0.0615(10) Uani 1 1 d . . .
H20A H 0.2835 -0.0516 -0.2278 0.074 Uiso 1 1 calc R . .
C6 C 0.10849(16) -0.2246(4) 0.1931(2) 0.0619(10) Uani 1 1 d . . .
H6A H 0.0960 -0.3011 0.2026 0.074 Uiso 1 1 calc R . .
C13 C -0.01073(18) -0.0365(6) -0.1345(4) 0.0972(19) Uani 1 1 d . . .
H13A H -0.0428 -0.0373 -0.1572 0.117 Uiso 1 1 calc R . .
C7 C 0.11501(19) -0.1441(5) 0.2528(2) 0.0707(13) Uani 1 1 d . . .
H7A H 0.1064 -0.1649 0.3036 0.085 Uiso 1 1 calc R . .
Cl1 Cl 0.12351(7) 0.35391(14) 0.16656(11) 0.1067(5) Uani 1 1 d D . .
O3 O 0.1000(5) 0.4075(13) 0.1026(7) 0.245(6) Uani 0.67 1 d PDU A 1
O4 O 0.1273(4) 0.4420(8) 0.2306(6) 0.172(4) Uani 0.67 1 d PDU A 1
O5 O 0.0962(3) 0.2618(7) 0.2011(5) 0.151(3) Uani 0.67 1 d PDU A 1
O6 O 0.1745(2) 0.3122(8) 0.1506(5) 0.125(2) Uani 0.67 1 d PDU A 1
O3A O 0.0816(7) 0.363(2) 0.2191(13) 0.266(12) Uani 0.33 1 d PDU A 2
O4A O 0.1003(6) 0.2748(12) 0.1049(8) 0.130(5) Uani 0.33 1 d PDU A 2
O5A O 0.1305(7) 0.4655(10) 0.1327(11) 0.157(6) Uani 0.33 1 d PDU A 2
O6A O 0.1595(7) 0.2917(18) 0.2129(12) 0.203(8) Uani 0.33 1 d PDU A 2
O7 O 0.0223(4) 0.3866(11) -0.0265(9) 0.352(8) Uani 1 1 d . . .
H7B H 0.0285 0.4109 -0.0726 0.423 Uiso 1 1 d R . .
H7C H 0.0477 0.3989 0.0039 0.423 Uiso 1 1 d R . .
O8 O 0.0255(8) 0.4527(17) -0.1917(12) 0.284(10) Uani 0.50 1 d P . .
H8B H 0.0572 0.4688 -0.2147 0.341 Uiso 0.50 1 d PR . .
H8C H -0.0036 0.4866 -0.2191 0.341 Uiso 0.50 1 d PR . .


_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 C3 1.893(3) . ?
Co1 O1 2.025(2) . ?
Co1 N2 2.083(3) . ?
Co1 N4 2.104(3) . ?
Co1 N3 2.115(3) . ?
Co1 N1 2.245(3) . ?
Co1 O2 2.307(2) . ?
O2 C2 1.241(3) . ?
N2 C9 1.338(4) . ?
N2 C5 1.347(4) . ?
N4 C21 1.340(4) . ?
N4 C17 1.346(4) . ?
C3 C1 1.369(4) . ?
C3 C2 1.413(4) . ?
O1 C1 1.272(4) 7 ?
C2 C1 1.531(4) 7 ?
C1 O1 1.272(4) 7 ?
C1 C2 1.531(4) 7 ?
N3 C15 1.332(5) . ?
N3 C11 1.347(5) . ?
C5 C6 1.391(5) . ?
C5 C4 1.486(5) . ?
N1 C16 1.453(5) . ?
N1 C4 1.480(4) . ?
N1 C10 1.482(4) . ?
C11 C12 1.393(5) . ?
C11 C10 1.479(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C18 C17 1.385(5) . ?
C18 C19 1.387(6) . ?
C18 H18A 0.9300 . ?
C17 C16 1.506(5) . ?
C15 C14 1.387(6) . ?
C15 H15A 0.9300 . ?
C21 C20 1.376(5) . ?
C21 H21A 0.9300 . ?
C9 C8 1.377(6) . ?
C9 H9A 0.9300 . ?
C12 C13 1.412(8) . ?
C12 H12A 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C8 C7 1.383(7) . ?
C8 H8A 0.9300 . ?
C19 C20 1.375(6) . ?
C19 H19A 0.9300 . ?
C14 C13 1.349(8) . ?
C14 H14A 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C20 H20A 0.9300 . ?
C6 C7 1.356(7) . ?
C6 H6A 0.9300 . ?
C13 H13A 0.9300 . ?
C7 H7A 0.9300 . ?
Cl1 O3 1.367(8) . ?
Cl1 O5A 1.380(8) . ?
Cl1 O5 1.401(6) . ?
Cl1 O6A 1.403(9) . ?
Cl1 O4 1.460(6) . ?
Cl1 O3A 1.468(9) . ?
Cl1 O4A 1.482(8) . ?
Cl1 O6 1.483(6) . ?
O7 H7B 0.8503 . ?
O7 H7C 0.8500 . ?
O8 H8B 0.9699 . ?
O8 H8C 0.9701 . ?

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 N2 117.81(11) . . ?
O1 Co1 N4 98.67(10) . . ?
N2 Co1 N4 132.91(11) . . ?
O1 Co1 N3 87.68(10) . . ?
N2 Co1 N3 100.29(10) . . ?
N4 Co1 N3 110.48(11) . . ?
O1 Co1 N1 159.44(10) . . ?
N2 Co1 N1 77.84(10) . . ?
N4 Co1 N1 76.31(10) . . ?
N3 Co1 N1 75.83(11) . . ?
O1 Co1 O2 73.74(8) . . ?
N2 Co1 O2 82.01(10) . . ?
N4 Co1 O2 80.83(10) . . ?
N3 Co1 O2 159.76(10) . . ?
N1 Co1 O2 124.00(9) . . ?
C2 O2 Co1 112.8(2) . . ?
C9 N2 C5 118.7(3) . . ?
C9 N2 Co1 122.7(3) . . ?
C5 N2 Co1 118.5(2) . . ?
C21 N4 C17 118.2(3) . . ?
C21 N4 Co1 125.0(2) . . ?
C17 N4 Co1 116.6(2) . . ?
C1 C3 C2 122.0(3) . . ?
C1 C3 Br1 118.7(2) . . ?
C2 C3 Br1 119.3(2) . . ?
C1 O1 Co1 121.7(2) 7 . ?
O2 C2 C3 126.2(3) . . ?
O2 C2 C1 115.7(3) . 7 ?
C3 C2 C1 118.0(2) . 7 ?
O1 C1 C3 125.0(3) 7 . ?
O1 C1 C2 115.1(3) 7 7 ?
C3 C1 C2 120.0(3) . 7 ?
C15 N3 C11 119.3(3) . . ?
C15 N3 Co1 123.4(3) . . ?
C11 N3 Co1 117.2(2) . . ?
N2 C5 C6 121.3(3) . . ?
N2 C5 C4 118.0(3) . . ?
C6 C5 C4 120.7(3) . . ?
C16 N1 C4 112.4(3) . . ?
C16 N1 C10 111.1(3) . . ?
C4 N1 C10 111.2(3) . . ?
C16 N1 Co1 105.1(2) . . ?
C4 N1 Co1 110.0(2) . . ?
C10 N1 Co1 106.6(2) . . ?
N3 C11 C12 121.1(4) . . ?
N3 C11 C10 116.3(3) . . ?
C12 C11 C10 122.5(4) . . ?
C11 C10 N1 110.1(3) . . ?
C11 C10 H10A 109.6 . . ?
N1 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N1 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C17 C18 C19 118.2(3) . . ?
C17 C18 H18A 120.9 . . ?
C19 C18 H18A 120.9 . . ?
N4 C17 C18 122.5(3) . . ?
N4 C17 C16 114.9(3) . . ?
C18 C17 C16 122.7(3) . . ?
N3 C15 C14 122.2(5) . . ?
N3 C15 H15A 118.9 . . ?
C14 C15 H15A 118.9 . . ?
N4 C21 C20 122.6(3) . . ?
N4 C21 H21A 118.7 . . ?
C20 C21 H21A 118.7 . . ?
N2 C9 C8 122.6(4) . . ?
N2 C9 H9A 118.7 . . ?
C8 C9 H9A 118.7 . . ?
C11 C12 C13 118.7(5) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
N1 C4 C5 113.3(3) . . ?
N1 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C9 C8 C7 118.1(4) . . ?
C9 C8 H8A 121.0 . . ?
C7 C8 H8A 121.0 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
N1 C16 C17 109.3(3) . . ?
N1 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
N1 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C19 C20 C21 118.9(4) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
O3 Cl1 O5A 49.2(8) . . ?
O3 Cl1 O5 114.6(7) . . ?
O5A Cl1 O5 155.6(9) . . ?
O3 Cl1 O6A 160.5(12) . . ?
O5A Cl1 O6A 124.8(11) . . ?
O5 Cl1 O6A 76.6(10) . . ?
O3 Cl1 O4 108.3(7) . . ?
O5A Cl1 O4 72.7(8) . . ?
O5 Cl1 O4 101.4(5) . . ?
O6A Cl1 O4 83.5(10) . . ?
O3 Cl1 O3A 96.5(12) . . ?
O5A Cl1 O3A 108.3(11) . . ?
O5 Cl1 O3A 50.6(10) . . ?
O6A Cl1 O3A 102.8(11) . . ?
O4 Cl1 O3A 62.4(10) . . ?
O3 Cl1 O4A 62.1(8) . . ?
O5A Cl1 O4A 107.4(9) . . ?
O5 Cl1 O4A 69.6(7) . . ?
O6A Cl1 O4A 111.3(9) . . ?
O4 Cl1 O4A 159.1(7) . . ?
O3A Cl1 O4A 99.0(10) . . ?
O3 Cl1 O6 113.0(7) . . ?
O5A Cl1 O6 93.5(9) . . ?
O5 Cl1 O6 110.8(5) . . ?
O6A Cl1 O6 47.7(9) . . ?
O4 Cl1 O6 107.9(5) . . ?
O3A Cl1 O6 150.5(10) . . ?
O4A Cl1 O6 92.9(7) . . ?
H7B O7 H7C 108.7 . . ?
H8B O8 H8C 116.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O8 0.85 2.07 2.90(2) 165.3 .
O7 H7C O3 0.85 2.14 2.971(16) 164.9 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.085

