# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_15-a
_database_code_depnum_ccdc_archive 'CCDC 836764'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H27 Cl Co N7, C5 H8 Cl3 N2 Zn'
_chemical_formula_sum            'C23 H35 Cl4 Co N9 Zn'
_chemical_formula_weight         703.70

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 2(1)/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   14.4641(7)
_cell_length_b                   11.5385(5)
_cell_length_c                   20.0151(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.778(4)
_cell_angle_gamma                90.00
_cell_volume                     3143.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4881
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1444
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_process_details   'CrysAlis 1.171.32.18'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27093
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7130
_reflns_number_gt                4881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis 1.171.32.18'
_computing_cell_refinement       'CrysAlis 1.171.32.18'
_computing_data_reduction        'CrysAlis 1.171.32.18'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0632P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7130
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          <0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35030(3) 0.25298(3) 0.061659(19) 0.05222(13) Uani 1 1 d . . .
N1 N 0.22999(15) 0.12573(17) 0.00265(10) 0.0410(5) Uani 1 1 d . . .
N11 N 0.26687(17) 0.06385(19) 0.11988(12) 0.0521(6) Uani 1 1 d . . .
C13 C 0.4036(2) 0.1003(3) 0.20264(15) 0.0633(8) Uani 1 1 d . . .
N12 N 0.34267(17) 0.1411(2) 0.14085(11) 0.0523(6) Uani 1 1 d . . .
C14 C 0.3659(3) -0.0022(3) 0.21854(17) 0.0773(10) Uani 1 1 d . . .
H14 H 0.3951 -0.0484 0.2582 0.093 Uiso 1 1 calc R . .
C16 C 0.4947(3) 0.1660(4) 0.24562(19) 0.0927(13) Uani 1 1 d . . .
H16A H 0.5227 0.2034 0.2142 0.139 Uiso 1 1 calc R . .
H16B H 0.5416 0.1130 0.2758 0.139 Uiso 1 1 calc R . .
H16C H 0.4775 0.2232 0.2742 0.139 Uiso 1 1 calc R . .
C15 C 0.2794(3) -0.0239(3) 0.16678(16) 0.0662(9) Uani 1 1 d . . .
C17 C 0.2052(4) -0.1178(3) 0.1571(2) 0.0964(14) Uani 1 1 d . . .
H17A H 0.2274 -0.1712 0.1961 0.145 Uiso 1 1 calc R . .
H17B H 0.1969 -0.1581 0.1135 0.145 Uiso 1 1 calc R . .
H17C H 0.1437 -0.0847 0.1555 0.145 Uiso 1 1 calc R . .
C18 C 0.1871(2) 0.0868(2) 0.05538(14) 0.0492(6) Uani 1 1 d . . .
H18A H 0.1445 0.1463 0.0632 0.059 Uiso 1 1 calc R . .
H18B H 0.1485 0.0171 0.0390 0.059 Uiso 1 1 calc R . .
N21 N 0.35243(17) 0.0774(2) -0.04538(12) 0.0556(6) Uani 1 1 d . . .
C23 C 0.4752(2) 0.1852(4) -0.0402(2) 0.0755(10) Uani 1 1 d . . .
N22 N 0.40426(18) 0.1712(2) -0.01066(14) 0.0603(6) Uani 1 1 d . . .
C24 C 0.4668(3) 0.1008(4) -0.0898(2) 0.0884(12) Uani 1 1 d . . .
H24 H 0.5075 0.0918 -0.1167 0.106 Uiso 1 1 calc R . .
C26 C 0.5455(3) 0.2839(5) -0.0188(3) 0.1139(16) Uani 1 1 d . . .
H26A H 0.6111 0.2562 -0.0100 0.171 Uiso 1 1 calc R . .
H26B H 0.5413 0.3187 0.0237 0.171 Uiso 1 1 calc R . .
H26C H 0.5294 0.3405 -0.0561 0.171 Uiso 1 1 calc R . .
C25 C 0.3893(2) 0.0321(4) -0.09315(17) 0.0733(10) Uani 1 1 d . . .
C27 C 0.3463(3) -0.0708(4) -0.1382(2) 0.1061(15) Uani 1 1 d . . .
H27A H 0.2822 -0.0515 -0.1705 0.159 Uiso 1 1 calc R . .
H27B H 0.3410 -0.1339 -0.1084 0.159 Uiso 1 1 calc R . .
H27C H 0.3879 -0.0931 -0.1645 0.159 Uiso 1 1 calc R . .
C28 C 0.2764(2) 0.0299(2) -0.02164(15) 0.0519(7) Uani 1 1 d . . .
H28A H 0.3046 -0.0245 0.0168 0.062 Uiso 1 1 calc R . .
H28B H 0.2280 -0.0107 -0.0603 0.062 Uiso 1 1 calc R . .
N31 N 0.15070(16) 0.30518(18) -0.03255(12) 0.0469(5) Uani 1 1 d . . .
C33 C 0.2001(3) 0.4668(2) 0.02059(17) 0.0610(8) Uani 1 1 d . . .
N32 N 0.22930(17) 0.35670(18) 0.01720(12) 0.0489(5) Uani 1 1 d . . .
C34 C 0.1070(3) 0.4836(3) -0.02739(19) 0.0671(9) Uani 1 1 d . . .
H34 H 0.0715 0.5525 -0.0353 0.081 Uiso 1 1 calc R . .
C36 C 0.2638(3) 0.5530(3) 0.0716(2) 0.0949(13) Uani 1 1 d . . .
H36A H 0.2513 0.5493 0.1157 0.142 Uiso 1 1 calc R . .
H36B H 0.2493 0.6295 0.0520 0.142 Uiso 1 1 calc R . .
H36C H 0.3316 0.5354 0.0797 0.142 Uiso 1 1 calc R . .
C35 C 0.0762(2) 0.3804(2) -0.06114(16) 0.0556(7) Uani 1 1 d . . .
C37 C -0.0157(3) 0.3465(3) -0.1175(2) 0.0795(10) Uani 1 1 d . . .
H37A H -0.0005 0.3002 -0.1523 0.119 Uiso 1 1 calc R . .
H37B H -0.0506 0.4147 -0.1397 0.119 Uiso 1 1 calc R . .
H37C H -0.0558 0.3024 -0.0971 0.119 Uiso 1 1 calc R . .
C38 C 0.1601(2) 0.1888(2) -0.05581(14) 0.0483(6) Uani 1 1 d . . .
H38A H 0.1829 0.1909 -0.0961 0.058 Uiso 1 1 calc R . .
H38B H 0.0967 0.1503 -0.0704 0.058 Uiso 1 1 calc R . .
Cl1 Cl 0.47009(8) 0.37913(11) 0.11719(7) 0.1117(4) Uani 1 1 d . . .
Zn1 Zn -0.04157(2) 0.16766(3) 0.157325(16) 0.05098(12) Uani 1 1 d . . .
N41 N 0.10253(18) 0.17223(18) 0.21940(12) 0.0520(6) Uani 1 1 d . . .
N42 N 0.14124(17) 0.09294(19) 0.27168(11) 0.0511(5) Uani 1 1 d . . .
H42 H 0.1107 0.0319 0.2775 0.061 Uiso 1 1 calc R . .
C43 C 0.2329(2) 0.1213(3) 0.31313(14) 0.0508(6) Uani 1 1 d . . .
C44 C 0.2535(2) 0.2236(3) 0.28647(17) 0.0593(8) Uani 1 1 d . . .
H44 H 0.3115 0.2659 0.3039 0.071 Uiso 1 1 calc R . .
C45 C 0.1721(2) 0.2524(2) 0.22877(15) 0.0515(7) Uani 1 1 d . . .
C46 C 0.1559(3) 0.3534(3) 0.18010(19) 0.0750(10) Uani 1 1 d . . .
H46A H 0.1064 0.3345 0.1356 0.113 Uiso 1 1 calc R . .
H46B H 0.2161 0.3722 0.1723 0.113 Uiso 1 1 calc R . .
H46C H 0.1348 0.4187 0.2009 0.113 Uiso 1 1 calc R . .
C47 C 0.2923(2) 0.0462(3) 0.37246(16) 0.0699(9) Uani 1 1 d . . .
H47A H 0.2498 -0.0071 0.3849 0.105 Uiso 1 1 calc R . .
H47B H 0.3260 0.0935 0.4128 0.105 Uiso 1 1 calc R . .
H47C H 0.3394 0.0038 0.3580 0.105 Uiso 1 1 calc R . .
Cl2 Cl -0.05627(7) 0.17213(7) 0.04098(4) 0.0684(2) Uani 1 1 d . . .
Cl3 Cl -0.07957(7) -0.00694(7) 0.19102(4) 0.0697(2) Uani 1 1 d . . .
Cl4 Cl -0.12895(8) 0.30867(8) 0.18260(6) 0.0937(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N32 2.058(2) . ?
Co1 N12 2.076(2) . ?
Co1 N22 2.088(3) . ?
Co1 Cl1 2.2479(10) . ?
Co1 N1 2.278(2) . ?
N1 C38 1.456(3) . ?
N1 C28 1.459(3) . ?
N1 C18 1.465(3) . ?
N11 C15 1.351(4) . ?
N11 N12 1.364(3) . ?
N11 C18 1.435(3) . ?
C13 N12 1.338(4) . ?
C13 C14 1.384(5) . ?
C13 C16 1.511(5) . ?
C14 C15 1.350(5) . ?
C14 H14 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 C17 1.491(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
N21 C25 1.348(4) . ?
N21 N22 1.365(3) . ?
N21 C28 1.446(4) . ?
C23 N22 1.357(4) . ?
C23 C24 1.366(5) . ?
C23 C26 1.490(6) . ?
C24 C25 1.355(5) . ?
C24 H24 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 C27 1.493(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
N31 C35 1.351(3) . ?
N31 N32 1.368(3) . ?
N31 C38 1.443(3) . ?
C33 N32 1.347(4) . ?
C33 C34 1.378(4) . ?
C33 C36 1.498(5) . ?
C34 C35 1.367(4) . ?
C34 H34 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 C37 1.476(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
Zn1 N41 2.034(2) . ?
Zn1 Cl4 2.2212(9) . ?
Zn1 Cl3 2.2509(8) . ?
Zn1 Cl2 2.2662(8) . ?
N41 C45 1.332(3) . ?
N41 N42 1.360(3) . ?
N42 C43 1.345(3) . ?
N42 H42 0.8600 . ?
C43 C44 1.369(4) . ?
C43 C47 1.486(4) . ?
C44 C45 1.382(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.486(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

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
N32 Co1 N12 115.77(9) . . ?
N32 Co1 N22 115.21(9) . . ?
N12 Co1 N22 112.16(9) . . ?
N32 Co1 Cl1 103.75(7) . . ?
N12 Co1 Cl1 104.86(7) . . ?
N22 Co1 Cl1 103.24(8) . . ?
N32 Co1 N1 76.22(8) . . ?
N12 Co1 N1 76.49(8) . . ?
N22 Co1 N1 75.43(9) . . ?
Cl1 Co1 N1 178.44(6) . . ?
C38 N1 C28 112.5(2) . . ?
C38 N1 C18 112.6(2) . . ?
C28 N1 C18 111.2(2) . . ?
C38 N1 Co1 107.19(15) . . ?
C28 N1 Co1 107.73(15) . . ?
C18 N1 Co1 105.07(15) . . ?
C15 N11 N12 111.8(2) . . ?
C15 N11 C18 129.9(3) . . ?
N12 N11 C18 118.3(2) . . ?
N12 C13 C14 109.0(3) . . ?
N12 C13 C16 121.6(3) . . ?
C14 C13 C16 129.3(3) . . ?
C13 N12 N11 105.3(2) . . ?
C13 N12 Co1 137.4(2) . . ?
N11 N12 Co1 114.59(16) . . ?
C15 C14 C13 108.5(3) . . ?
C15 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 N11 105.5(3) . . ?
C14 C15 C17 132.3(3) . . ?
N11 C15 C17 122.2(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N11 C18 N1 107.2(2) . . ?
N11 C18 H18A 110.3 . . ?
N1 C18 H18A 110.3 . . ?
N11 C18 H18B 110.3 . . ?
N1 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
C25 N21 N22 112.8(3) . . ?
C25 N21 C28 127.9(3) . . ?
N22 N21 C28 118.8(2) . . ?
N22 C23 C24 109.6(3) . . ?
N22 C23 C26 120.6(4) . . ?
C24 C23 C26 129.8(4) . . ?
C23 N22 N21 103.8(3) . . ?
C23 N22 Co1 139.8(3) . . ?
N21 N22 Co1 116.19(17) . . ?
C25 C24 C23 108.8(3) . . ?
C25 C24 H24 125.6 . . ?
C23 C24 H24 125.6 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N21 C25 C24 104.9(3) . . ?
N21 C25 C27 123.5(3) . . ?
C24 C25 C27 131.6(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N21 C28 N1 108.0(2) . . ?
N21 C28 H28A 110.1 . . ?
N1 C28 H28A 110.1 . . ?
N21 C28 H28B 110.1 . . ?
N1 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C35 N31 N32 112.1(2) . . ?
C35 N31 C38 127.6(2) . . ?
N32 N31 C38 119.6(2) . . ?
N32 C33 C34 110.3(3) . . ?
N32 C33 C36 122.0(3) . . ?
C34 C33 C36 127.7(3) . . ?
C33 N32 N31 104.4(2) . . ?
C33 N32 Co1 139.6(2) . . ?
N31 N32 Co1 115.96(16) . . ?
C35 C34 C33 107.4(3) . . ?
C35 C34 H34 126.3 . . ?
C33 C34 H34 126.3 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N31 C35 C34 105.7(3) . . ?
N31 C35 C37 122.4(3) . . ?
C34 C35 C37 131.8(3) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N31 C38 N1 108.7(2) . . ?
N31 C38 H38A 109.9 . . ?
N1 C38 H38A 109.9 . . ?
N31 C38 H38B 109.9 . . ?
N1 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
N41 Zn1 Cl4 112.72(7) . . ?
N41 Zn1 Cl3 98.27(7) . . ?
Cl4 Zn1 Cl3 111.84(4) . . ?
N41 Zn1 Cl2 110.34(7) . . ?
Cl4 Zn1 Cl2 110.77(4) . . ?
Cl3 Zn1 Cl2 112.38(3) . . ?
C45 N41 N42 105.3(2) . . ?
C45 N41 Zn1 132.3(2) . . ?
N42 N41 Zn1 121.51(17) . . ?
C43 N42 N41 112.0(2) . . ?
C43 N42 H42 124.0 . . ?
N41 N42 H42 124.0 . . ?
N42 C43 C44 105.6(3) . . ?
N42 C43 C47 122.2(3) . . ?
C44 C43 C47 132.2(3) . . ?
C43 C44 C45 107.2(3) . . ?
C43 C44 H44 126.4 . . ?
C45 C44 H44 126.4 . . ?
N41 C45 C44 109.9(3) . . ?
N41 C45 C46 120.5(3) . . ?
C44 C45 C46 129.6(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

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
N32 Co1 N1 C38 27.15(16) . . . . ?
N12 Co1 N1 C38 148.43(17) . . . . ?
N22 Co1 N1 C38 -93.97(17) . . . . ?
Cl1 Co1 N1 C38 -62(2) . . . . ?
N32 Co1 N1 C28 148.49(17) . . . . ?
N12 Co1 N1 C28 -90.22(16) . . . . ?
N22 Co1 N1 C28 27.37(16) . . . . ?
Cl1 Co1 N1 C28 59(2) . . . . ?
N32 Co1 N1 C18 -92.82(16) . . . . ?
N12 Co1 N1 C18 28.47(15) . . . . ?
N22 Co1 N1 C18 146.06(17) . . . . ?
Cl1 Co1 N1 C18 178(65) . . . . ?
C14 C13 N12 N11 1.0(3) . . . . ?
C16 C13 N12 N11 -176.3(3) . . . . ?
C14 C13 N12 Co1 -158.2(2) . . . . ?
C16 C13 N12 Co1 24.5(5) . . . . ?
C15 N11 N12 C13 -0.3(3) . . . . ?
C18 N11 N12 C13 178.0(2) . . . . ?
C15 N11 N12 Co1 164.36(18) . . . . ?
C18 N11 N12 Co1 -17.3(3) . . . . ?
N32 Co1 N12 C13 -142.3(3) . . . . ?
N22 Co1 N12 C13 82.7(3) . . . . ?
Cl1 Co1 N12 C13 -28.6(3) . . . . ?
N1 Co1 N12 C13 150.5(3) . . . . ?
N32 Co1 N12 N11 59.8(2) . . . . ?
N22 Co1 N12 N11 -75.18(19) . . . . ?
Cl1 Co1 N12 N11 173.48(16) . . . . ?
N1 Co1 N12 N11 -7.34(17) . . . . ?
N12 C13 C14 C15 -1.4(4) . . . . ?
C16 C13 C14 C15 175.7(3) . . . . ?
C13 C14 C15 N11 1.1(3) . . . . ?
C13 C14 C15 C17 -177.4(3) . . . . ?
N12 N11 C15 C14 -0.5(3) . . . . ?
C18 N11 C15 C14 -178.6(3) . . . . ?
N12 N11 C15 C17 178.1(3) . . . . ?
C18 N11 C15 C17 0.0(5) . . . . ?
C15 N11 C18 N1 -138.7(3) . . . . ?
N12 N11 C18 N1 43.3(3) . . . . ?
C38 N1 C18 N11 -160.1(2) . . . . ?
C28 N1 C18 N11 72.5(3) . . . . ?
Co1 N1 C18 N11 -43.8(2) . . . . ?
C24 C23 N22 N21 -1.3(3) . . . . ?
C26 C23 N22 N21 177.0(3) . . . . ?
C24 C23 N22 Co1 -175.8(2) . . . . ?
C26 C23 N22 Co1 2.5(5) . . . . ?
C25 N21 N22 C23 1.5(3) . . . . ?
C28 N21 N22 C23 173.4(2) . . . . ?
C25 N21 N22 Co1 177.50(19) . . . . ?
C28 N21 N22 Co1 -10.5(3) . . . . ?
N32 Co1 N22 C23 97.4(3) . . . . ?
N12 Co1 N22 C23 -127.3(3) . . . . ?
Cl1 Co1 N22 C23 -15.0(3) . . . . ?
N1 Co1 N22 C23 164.2(3) . . . . ?
N32 Co1 N22 N21 -76.65(19) . . . . ?
N12 Co1 N22 N21 58.6(2) . . . . ?
Cl1 Co1 N22 N21 170.98(17) . . . . ?
N1 Co1 N22 N21 -9.87(17) . . . . ?
N22 C23 C24 C25 0.7(4) . . . . ?
C26 C23 C24 C25 -177.3(4) . . . . ?
N22 N21 C25 C24 -1.1(3) . . . . ?
C28 N21 C25 C24 -172.2(3) . . . . ?
N22 N21 C25 C27 180.0(3) . . . . ?
C28 N21 C25 C27 8.9(5) . . . . ?
C23 C24 C25 N21 0.2(4) . . . . ?
C23 C24 C25 C27 179.0(4) . . . . ?
C25 N21 C28 N1 -154.4(3) . . . . ?
N22 N21 C28 N1 34.9(3) . . . . ?
C38 N1 C28 N21 78.6(3) . . . . ?
C18 N1 C28 N21 -154.0(2) . . . . ?
Co1 N1 C28 N21 -39.3(2) . . . . ?
C34 C33 N32 N31 -1.8(3) . . . . ?
C36 C33 N32 N31 177.5(3) . . . . ?
C34 C33 N32 Co1 177.4(2) . . . . ?
C36 C33 N32 Co1 -3.4(5) . . . . ?
C35 N31 N32 C33 2.0(3) . . . . ?
C38 N31 N32 C33 173.1(2) . . . . ?
C35 N31 N32 Co1 -177.36(17) . . . . ?
C38 N31 N32 Co1 -6.3(3) . . . . ?
N12 Co1 N32 C33 101.7(3) . . . . ?
N22 Co1 N32 C33 -124.7(3) . . . . ?
Cl1 Co1 N32 C33 -12.6(3) . . . . ?
N1 Co1 N32 C33 169.0(3) . . . . ?
N12 Co1 N32 N31 -79.27(19) . . . . ?
N22 Co1 N32 N31 54.37(19) . . . . ?
Cl1 Co1 N32 N31 166.44(16) . . . . ?
N1 Co1 N32 N31 -11.95(16) . . . . ?
N32 C33 C34 C35 0.9(3) . . . . ?
C36 C33 C34 C35 -178.2(3) . . . . ?
N32 N31 C35 C34 -1.5(3) . . . . ?
C38 N31 C35 C34 -171.7(3) . . . . ?
N32 N31 C35 C37 178.3(3) . . . . ?
C38 N31 C35 C37 8.1(4) . . . . ?
C33 C34 C35 N31 0.3(3) . . . . ?
C33 C34 C35 C37 -179.4(3) . . . . ?
C35 N31 C38 N1 -159.5(2) . . . . ?
N32 N31 C38 N1 30.9(3) . . . . ?
C28 N1 C38 N31 -155.1(2) . . . . ?
C18 N1 C38 N31 78.2(3) . . . . ?
Co1 N1 C38 N31 -36.9(2) . . . . ?
Cl4 Zn1 N41 C45 -60.1(3) . . . . ?
Cl3 Zn1 N41 C45 -178.1(2) . . . . ?
Cl2 Zn1 N41 C45 64.3(3) . . . . ?
Cl4 Zn1 N41 N42 107.29(18) . . . . ?
Cl3 Zn1 N41 N42 -10.6(2) . . . . ?
Cl2 Zn1 N41 N42 -128.30(18) . . . . ?
C45 N41 N42 C43 -0.2(3) . . . . ?
Zn1 N41 N42 C43 -170.56(17) . . . . ?
N41 N42 C43 C44 0.4(3) . . . . ?
N41 N42 C43 C47 -177.8(2) . . . . ?
N42 C43 C44 C45 -0.4(3) . . . . ?
C47 C43 C44 C45 177.5(3) . . . . ?
N42 N41 C45 C44 -0.1(3) . . . . ?
Zn1 N41 C45 C44 168.8(2) . . . . ?
N42 N41 C45 C46 179.3(2) . . . . ?
Zn1 N41 C45 C46 -11.8(4) . . . . ?
C43 C44 C45 N41 0.4(3) . . . . ?
C43 C44 C45 C46 -179.0(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
C16 H16A Cl1 0.96 2.73 3.488(5) 136.3 .
C26 H26B Cl1 0.96 2.52 3.437(5) 159.5 .
C36 H36C Cl1 0.96 2.61 3.452(5) 146.7 .
C14 H14 Cl1 0.93 2.73 3.610(3) 159.1 2_645
C18 H18A Cl2 0.97 2.80 3.571(3) 136.9 .
C18 H18B Cl2 0.97 2.77 3.708(3) 163.4 3
C27 H27A Cl3 0.96 2.90 3.747(4) 148.0 3
C28 H28B Cl3 0.97 2.77 3.624(3) 146.7 3
C38 H38B Cl3 0.97 2.87 3.309(3) 108.7 3
N42 H42 Cl4 0.86 2.68 3.426(2) 145.4 2_545
C46 H46C Cl3 0.96 2.69 3.521(4) 145.6 2
C47 H47A Cl4 0.96 2.79 3.542(4) 135.5 2_545

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.055
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_20c
_database_code_depnum_ccdc_archive 'CCDC 836769'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H27 Br Co N7, C11 H20 Br5 N6 Zn2'
_chemical_formula_sum            'C29 H47 Br6 Co N13 Zn2'
_chemical_formula_weight         1246.93

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   8.7475(3)
_cell_length_b                   26.5384(11)
_cell_length_c                   18.0526(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.994(4)
_cell_angle_gamma                90.00
_cell_volume                     4180.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4086
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.03

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2436
_exptl_absorpt_coefficient_mu    7.305
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_process_details   'CrysAlis 1.171.33.42'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45902
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7371
_reflns_number_gt                4086
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis 1.171.32.6'
_computing_cell_refinement       'CrysAlis 1.171.33.42'
_computing_data_reduction        'CrysAlis 1.171.33.42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1385P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7371
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.1920
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.27996(12) 0.12576(4) 0.47677(6) 0.0307(3) Uani 1 1 d . . .
Br1 Br 0.02211(19) 0.10363(8) 0.46413(12) 0.1249(7) Uani 1 1 d . . .
N1 N 0.5437(7) 0.1422(2) 0.4869(4) 0.0294(16) Uani 1 1 d . . .
N11 N 0.5328(8) 0.0650(2) 0.5494(4) 0.0315(16) Uani 1 1 d . . .
N12 N 0.3764(8) 0.0701(3) 0.5463(4) 0.0333(17) Uani 1 1 d . . .
C13 C 0.3313(10) 0.0359(3) 0.5970(5) 0.036(2) Uani 1 1 d . . .
C14 C 0.4546(11) 0.0108(3) 0.6282(5) 0.039(2) Uani 1 1 d . . .
H14 H 0.4526 -0.0143 0.6642 0.047 Uiso 1 1 calc R . .
C15 C 0.5819(11) 0.0288(3) 0.5975(5) 0.038(2) Uani 1 1 d . . .
C16 C 0.1610(12) 0.0318(4) 0.6114(6) 0.059(3) Uani 1 1 d . . .
H16A H 0.1191 0.0016 0.5887 0.089 Uiso 1 1 calc R . .
H16B H 0.1071 0.0605 0.5906 0.089 Uiso 1 1 calc R . .
H16C H 0.1503 0.0306 0.6639 0.089 Uiso 1 1 calc R . .
C17 C 0.7470(11) 0.0137(3) 0.6078(6) 0.049(3) Uani 1 1 d . . .
H17A H 0.7814 0.0024 0.5612 0.073 Uiso 1 1 calc R . .
H17B H 0.7581 -0.0131 0.6435 0.073 Uiso 1 1 calc R . .
H17C H 0.8073 0.0421 0.6253 0.073 Uiso 1 1 calc R . .
C18 C 0.6226(9) 0.0942(3) 0.5007(5) 0.034(2) Uani 1 1 d . . .
H18A H 0.6320 0.0764 0.4544 0.041 Uiso 1 1 calc R . .
H18B H 0.7245 0.1000 0.5239 0.041 Uiso 1 1 calc R . .
N21 N 0.4895(8) 0.1373(3) 0.3577(4) 0.0330(17) Uani 1 1 d . . .
N22 N 0.3397(9) 0.1293(3) 0.3673(4) 0.0388(18) Uani 1 1 d . . .
C23 C 0.2760(12) 0.1138(3) 0.2990(5) 0.045(2) Uani 1 1 d . . .
C24 C 0.3955(13) 0.1110(4) 0.2508(5) 0.048(3) Uani 1 1 d . . .
H24 H 0.3864 0.1009 0.2014 0.058 Uiso 1 1 calc R . .
C25 C 0.5253(12) 0.1258(3) 0.2891(5) 0.044(2) Uani 1 1 d . . .
C26 C 0.1100(11) 0.1009(4) 0.2861(6) 0.055(3) Uani 1 1 d . . .
H26A H 0.0593 0.1067 0.3308 0.083 Uiso 1 1 calc R . .
H26B H 0.0996 0.0661 0.2723 0.083 Uiso 1 1 calc R . .
H26C H 0.0644 0.1216 0.2470 0.083 Uiso 1 1 calc R . .
C27 C 0.6855(13) 0.1287(5) 0.2647(7) 0.071(3) Uani 1 1 d . . .
H27A H 0.7137 0.1634 0.2592 0.107 Uiso 1 1 calc R . .
H27B H 0.6904 0.1117 0.2180 0.107 Uiso 1 1 calc R . .
H27C H 0.7548 0.1130 0.3012 0.107 Uiso 1 1 calc R . .
C28 C 0.5800(10) 0.1643(3) 0.4138(5) 0.036(2) Uani 1 1 d . . .
H28A H 0.5547 0.1998 0.4121 0.044 Uiso 1 1 calc R . .
H28B H 0.6883 0.1605 0.4065 0.044 Uiso 1 1 calc R . .
N31 N 0.4402(8) 0.2130(2) 0.5448(4) 0.0329(17) Uani 1 1 d . . .
N32 N 0.2961(8) 0.1946(2) 0.5290(4) 0.0327(17) Uani 1 1 d . . .
C33 C 0.2010(11) 0.2319(4) 0.5408(5) 0.043(2) Uani 1 1 d . . .
C34 C 0.2878(12) 0.2740(3) 0.5631(5) 0.046(2) Uani 1 1 d . . .
H34 H 0.2483 0.3054 0.5744 0.055 Uiso 1 1 calc R . .
C35 C 0.4392(12) 0.2620(3) 0.5656(5) 0.041(2) Uani 1 1 d . . .
C36 C 0.0298(11) 0.2251(4) 0.5303(6) 0.059(3) Uani 1 1 d . . .
H36A H 0.0037 0.2100 0.4828 0.088 Uiso 1 1 calc R . .
H36B H -0.0195 0.2574 0.5328 0.088 Uiso 1 1 calc R . .
H36C H -0.0040 0.2037 0.5688 0.088 Uiso 1 1 calc R . .
C37 C 0.5789(13) 0.2900(4) 0.5822(6) 0.056(3) Uani 1 1 d . . .
H37A H 0.6313 0.2767 0.6265 0.084 Uiso 1 1 calc R . .
H37B H 0.5548 0.3248 0.5898 0.084 Uiso 1 1 calc R . .
H37C H 0.6435 0.2870 0.5416 0.084 Uiso 1 1 calc R . .
C38 C 0.5669(10) 0.1777(3) 0.5481(5) 0.039(2) Uani 1 1 d . . .
H38A H 0.5720 0.1598 0.5951 0.047 Uiso 1 1 calc R . .
H38B H 0.6626 0.1957 0.5443 0.047 Uiso 1 1 calc R . .
Zn1 Zn 0.42740(12) 0.43840(4) 0.40352(6) 0.0402(3) Uani 1 1 d . . .
Br2 Br 0.34151(14) 0.42033(5) 0.52159(7) 0.0700(4) Uani 1 1 d . . .
Br3 Br 0.30916(16) 0.50015(5) 0.32838(7) 0.0779(4) Uani 1 1 d . . .
N41 N 0.6566(9) 0.4397(3) 0.4268(5) 0.045(2) Uani 1 1 d . . .
N42 N 0.7072(10) 0.4226(3) 0.4945(5) 0.060(2) Uani 1 1 d . . .
H42 H 0.6491 0.4114 0.5274 0.072 Uiso 1 1 calc R . .
C43 C 0.8601(13) 0.4253(5) 0.5037(8) 0.070(3) Uani 1 1 d . . .
C44 C 0.9109(13) 0.4455(4) 0.4412(7) 0.060(3) Uani 1 1 d . . .
H44 H 1.0119 0.4522 0.4314 0.072 Uiso 1 1 calc R . .
C45 C 0.7784(13) 0.4542(4) 0.3940(6) 0.055(3) Uani 1 1 d . . .
C46 C 0.9430(14) 0.4062(6) 0.5744(7) 0.083(4) Uani 1 1 d . . .
H46A H 1.0415 0.4221 0.5812 0.125 Uiso 1 1 calc R . .
H46B H 0.9563 0.3703 0.5711 0.125 Uiso 1 1 calc R . .
H46C H 0.8840 0.4139 0.6158 0.125 Uiso 1 1 calc R . .
C47 C 0.7645(15) 0.4771(5) 0.3201(6) 0.071(3) Uani 1 1 d . . .
H47A H 0.7261 0.4526 0.2844 0.107 Uiso 1 1 calc R . .
H47B H 0.8633 0.4886 0.3073 0.107 Uiso 1 1 calc R . .
H47C H 0.6951 0.5051 0.3202 0.107 Uiso 1 1 calc R . .
Zn2 Zn -0.05434(11) 0.30110(4) 0.27068(6) 0.0451(3) Uani 1 1 d . . .
Br4 Br -0.14446(13) 0.36587(4) 0.19124(7) 0.0646(4) Uani 1 1 d . . .
Br5 Br -0.05521(19) 0.22275(5) 0.21212(10) 0.1079(6) Uani 1 1 d . . .
Br6 Br -0.14096(16) 0.30314(9) 0.38997(9) 0.1210(8) Uani 1 1 d . . .
N52 N 0.1827(7) 0.3149(3) 0.2908(4) 0.0318(16) Uani 1 1 d . . .
N51 N 0.3840(7) 0.3710(3) 0.3422(4) 0.0297(16) Uani 1 1 d . . .
N53 N 0.4224(8) 0.3241(3) 0.2282(4) 0.0377(18) Uani 1 1 d . . .
N54 N 0.4200(8) 0.2789(3) 0.3454(4) 0.0382(18) Uani 1 1 d . . .
C51 C 0.4522(10) 0.3273(3) 0.3848(5) 0.037(2) Uani 1 1 d . . .
H51A H 0.5622 0.3320 0.3924 0.044 Uiso 1 1 calc R . .
H51B H 0.4107 0.3260 0.4332 0.044 Uiso 1 1 calc R . .
C52 C 0.4503(10) 0.3711(3) 0.2698(5) 0.037(2) Uani 1 1 d . . .
H52A H 0.5600 0.3766 0.2773 0.044 Uiso 1 1 calc R . .
H52B H 0.4073 0.3990 0.2406 0.044 Uiso 1 1 calc R . .
C53 C 0.2166(9) 0.3622(3) 0.3308(5) 0.033(2) Uani 1 1 d . . .
H53A H 0.1726 0.3610 0.3786 0.039 Uiso 1 1 calc R . .
H53B H 0.1696 0.3900 0.3028 0.039 Uiso 1 1 calc R . .
C54 C 0.4839(10) 0.2819(4) 0.2723(5) 0.045(2) Uani 1 1 d . . .
H54A H 0.5944 0.2853 0.2792 0.054 Uiso 1 1 calc R . .
H54B H 0.4617 0.2508 0.2454 0.054 Uiso 1 1 calc R . .
C55 C 0.2562(9) 0.2730(3) 0.3339(5) 0.034(2) Uani 1 1 d . . .
H55A H 0.2126 0.2711 0.3818 0.041 Uiso 1 1 calc R . .
H55B H 0.2340 0.2416 0.3079 0.041 Uiso 1 1 calc R . .
C56 C 0.2557(9) 0.3171(3) 0.2154(5) 0.037(2) Uani 1 1 d . . .
H56A H 0.2345 0.2860 0.1882 0.044 Uiso 1 1 calc R . .
H56B H 0.2119 0.3448 0.1860 0.044 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N32 2.057(7) . ?
Co1 N12 2.079(7) . ?
Co1 N22 2.080(7) . ?
Co1 Br1 2.327(2) . ?
Co1 N1 2.342(6) . ?
N1 C38 1.456(11) . ?
N1 C18 1.461(10) . ?
N1 C28 1.498(10) . ?
N11 C15 1.345(10) . ?
N11 N12 1.372(9) . ?
N11 C18 1.445(10) . ?
N12 C13 1.366(10) . ?
C13 C14 1.357(12) . ?
C13 C16 1.533(13) . ?
C14 C15 1.365(13) . ?
C14 H14 0.9300 . ?
C15 C17 1.498(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
N21 C25 1.333(11) . ?
N21 N22 1.351(10) . ?
N21 C28 1.433(11) . ?
N22 C23 1.380(11) . ?
C23 C24 1.408(14) . ?
C23 C26 1.494(14) . ?
C24 C25 1.346(13) . ?
C24 H24 0.9300 . ?
C25 C27 1.500(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
N31 C35 1.354(11) . ?
N31 N32 1.362(9) . ?
N31 C38 1.449(11) . ?
N32 C33 1.319(11) . ?
C33 C34 1.395(13) . ?
C33 C36 1.508(13) . ?
C34 C35 1.360(13) . ?
C34 H34 0.9300 . ?
C35 C37 1.443(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
Zn1 N41 2.020(8) . ?
Zn1 N51 2.124(7) . ?
Zn1 Br3 2.3238(16) . ?
Zn1 Br2 2.3580(16) . ?
N41 C45 1.313(12) . ?
N41 N42 1.350(11) . ?
N42 C43 1.338(13) . ?
N42 H42 0.8600 . ?
C43 C44 1.352(16) . ?
C43 C46 1.511(16) . ?
C44 C45 1.409(15) . ?
C44 H44 0.9300 . ?
C45 C47 1.463(15) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Zn2 N52 2.112(7) . ?
Zn2 Br5 2.332(2) . ?
Zn2 Br6 2.3328(19) . ?
Zn2 Br4 2.3398(15) . ?
N52 C53 1.469(10) . ?
N52 C55 1.477(10) . ?
N52 C56 1.544(10) . ?
N51 C52 1.466(10) . ?
N51 C53 1.483(10) . ?
N51 C51 1.492(10) . ?
N53 C54 1.453(12) . ?
N53 C52 1.469(11) . ?
N53 C56 1.473(10) . ?
N54 C55 1.442(10) . ?
N54 C54 1.471(11) . ?
N54 C51 1.486(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?

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
N32 Co1 N12 110.1(3) . . ?
N32 Co1 N22 112.4(3) . . ?
N12 Co1 N22 119.2(3) . . ?
N32 Co1 Br1 107.7(2) . . ?
N12 Co1 Br1 103.3(2) . . ?
N22 Co1 Br1 103.0(2) . . ?
N32 Co1 N1 76.3(2) . . ?
N12 Co1 N1 74.3(2) . . ?
N22 Co1 N1 75.8(3) . . ?
Br1 Co1 N1 175.90(17) . . ?
C38 N1 C18 113.3(7) . . ?
C38 N1 C28 112.8(6) . . ?
C18 N1 C28 111.4(6) . . ?
C38 N1 Co1 105.3(5) . . ?
C18 N1 Co1 107.6(5) . . ?
C28 N1 Co1 105.8(5) . . ?
C15 N11 N12 111.7(7) . . ?
C15 N11 C18 127.8(7) . . ?
N12 N11 C18 120.3(6) . . ?
C13 N12 N11 103.9(7) . . ?
C13 N12 Co1 138.8(6) . . ?
N11 N12 Co1 117.2(5) . . ?
C14 C13 N12 110.3(8) . . ?
C14 C13 C16 130.4(9) . . ?
N12 C13 C16 119.4(8) . . ?
C13 C14 C15 107.8(8) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
N11 C15 C14 106.2(8) . . ?
N11 C15 C17 122.2(8) . . ?
C14 C15 C17 131.5(8) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N11 C18 N1 107.5(6) . . ?
N11 C18 H18A 110.2 . . ?
N1 C18 H18A 110.2 . . ?
N11 C18 H18B 110.2 . . ?
N1 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C25 N21 N22 112.1(7) . . ?
C25 N21 C28 128.1(7) . . ?
N22 N21 C28 118.7(7) . . ?
N21 N22 C23 105.5(7) . . ?
N21 N22 Co1 116.1(5) . . ?
C23 N22 Co1 136.3(7) . . ?
N22 C23 C24 107.3(9) . . ?
N22 C23 C26 122.3(9) . . ?
C24 C23 C26 130.3(9) . . ?
C25 C24 C23 107.6(9) . . ?
C25 C24 H24 126.2 . . ?
C23 C24 H24 126.2 . . ?
N21 C25 C24 107.5(9) . . ?
N21 C25 C27 123.1(9) . . ?
C24 C25 C27 129.4(10) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N21 C28 N1 106.7(6) . . ?
N21 C28 H28A 110.4 . . ?
N1 C28 H28A 110.4 . . ?
N21 C28 H28B 110.4 . . ?
N1 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C35 N31 N32 112.2(7) . . ?
C35 N31 C38 128.9(8) . . ?
N32 N31 C38 118.1(7) . . ?
C33 N32 N31 106.4(7) . . ?
C33 N32 Co1 135.7(6) . . ?
N31 N32 Co1 116.5(5) . . ?
N32 C33 C34 108.1(8) . . ?
N32 C33 C36 121.5(9) . . ?
C34 C33 C36 130.4(9) . . ?
C35 C34 C33 109.3(8) . . ?
C35 C34 H34 125.3 . . ?
C33 C34 H34 125.3 . . ?
N31 C35 C34 103.9(8) . . ?
N31 C35 C37 122.0(9) . . ?
C34 C35 C37 134.0(9) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N31 C38 N1 108.8(6) . . ?
N31 C38 H38A 109.9 . . ?
N1 C38 H38A 109.9 . . ?
N31 C38 H38B 109.9 . . ?
N1 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
N41 Zn1 N51 105.1(3) . . ?
N41 Zn1 Br3 120.3(2) . . ?
N51 Zn1 Br3 103.52(18) . . ?
N41 Zn1 Br2 100.9(2) . . ?
N51 Zn1 Br2 104.06(18) . . ?
Br3 Zn1 Br2 120.94(6) . . ?
C45 N41 N42 106.4(8) . . ?
C45 N41 Zn1 137.4(8) . . ?
N42 N41 Zn1 116.2(6) . . ?
C43 N42 N41 110.9(9) . . ?
C43 N42 H42 124.6 . . ?
N41 N42 H42 124.6 . . ?
N42 C43 C44 107.6(10) . . ?
N42 C43 C46 120.2(12) . . ?
C44 C43 C46 132.2(11) . . ?
C43 C44 C45 105.4(10) . . ?
C43 C44 H44 127.3 . . ?
C45 C44 H44 127.3 . . ?
N41 C45 C44 109.8(10) . . ?
N41 C45 C47 121.0(11) . . ?
C44 C45 C47 129.2(10) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N52 Zn2 Br5 101.79(19) . . ?
N52 Zn2 Br6 102.44(19) . . ?
Br5 Zn2 Br6 116.62(8) . . ?
N52 Zn2 Br4 105.26(19) . . ?
Br5 Zn2 Br4 112.75(7) . . ?
Br6 Zn2 Br4 115.56(7) . . ?
C53 N52 C55 108.5(6) . . ?
C53 N52 C56 108.6(6) . . ?
C55 N52 C56 107.5(6) . . ?
C53 N52 Zn2 113.3(5) . . ?
C55 N52 Zn2 110.3(5) . . ?
C56 N52 Zn2 108.4(5) . . ?
C52 N51 C53 109.0(6) . . ?
C52 N51 C51 107.0(6) . . ?
C53 N51 C51 107.8(6) . . ?
C52 N51 Zn1 113.2(5) . . ?
C53 N51 Zn1 110.1(5) . . ?
C51 N51 Zn1 109.6(5) . . ?
C54 N53 C52 109.4(7) . . ?
C54 N53 C56 108.3(7) . . ?
C52 N53 C56 108.3(7) . . ?
C55 N54 C54 108.2(7) . . ?
C55 N54 C51 108.4(7) . . ?
C54 N54 C51 108.2(7) . . ?
N54 C51 N51 111.6(6) . . ?
N54 C51 H51A 109.3 . . ?
N51 C51 H51A 109.3 . . ?
N54 C51 H51B 109.3 . . ?
N51 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
N51 C52 N53 113.1(6) . . ?
N51 C52 H52A 109.0 . . ?
N53 C52 H52A 109.0 . . ?
N51 C52 H52B 109.0 . . ?
N53 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
N52 C53 N51 111.5(6) . . ?
N52 C53 H53A 109.3 . . ?
N51 C53 H53A 109.3 . . ?
N52 C53 H53B 109.3 . . ?
N51 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
N53 C54 N54 112.5(7) . . ?
N53 C54 H54A 109.1 . . ?
N54 C54 H54A 109.1 . . ?
N53 C54 H54B 109.1 . . ?
N54 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
N54 C55 N52 112.7(7) . . ?
N54 C55 H55A 109.0 . . ?
N52 C55 H55A 109.0 . . ?
N54 C55 H55B 109.0 . . ?
N52 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
N53 C56 N52 109.4(6) . . ?
N53 C56 H56A 109.8 . . ?
N52 C56 H56A 109.8 . . ?
N53 C56 H56B 109.8 . . ?
N52 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?

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
N32 Co1 N1 C38 23.0(5) . . . . ?
N12 Co1 N1 C38 -92.8(5) . . . . ?
N22 Co1 N1 C38 140.8(5) . . . . ?
N32 Co1 N1 C18 144.2(6) . . . . ?
N12 Co1 N1 C18 28.4(5) . . . . ?
N22 Co1 N1 C18 -98.0(6) . . . . ?
N32 Co1 N1 C28 -96.6(5) . . . . ?
N12 Co1 N1 C28 147.6(5) . . . . ?
N22 Co1 N1 C28 21.2(5) . . . . ?
C15 N11 N12 C13 1.7(8) . . . . ?
C18 N11 N12 C13 177.7(7) . . . . ?
C15 N11 N12 Co1 178.3(5) . . . . ?
C18 N11 N12 Co1 -5.7(9) . . . . ?
N32 Co1 N12 C13 93.6(9) . . . . ?
N22 Co1 N12 C13 -134.4(8) . . . . ?
Br1 Co1 N12 C13 -21.2(9) . . . . ?
N1 Co1 N12 C13 162.2(9) . . . . ?
N32 Co1 N12 N11 -81.5(6) . . . . ?
N22 Co1 N12 N11 50.5(6) . . . . ?
Br1 Co1 N12 N11 163.8(5) . . . . ?
N1 Co1 N12 N11 -12.8(5) . . . . ?
N11 N12 C13 C14 -1.0(9) . . . . ?
Co1 N12 C13 C14 -176.5(6) . . . . ?
N11 N12 C13 C16 177.9(8) . . . . ?
Co1 N12 C13 C16 2.4(13) . . . . ?
N12 C13 C14 C15 0.0(10) . . . . ?
C16 C13 C14 C15 -178.7(9) . . . . ?
N12 N11 C15 C14 -1.7(9) . . . . ?
C18 N11 C15 C14 -177.4(8) . . . . ?
N12 N11 C15 C17 176.2(7) . . . . ?
C18 N11 C15 C17 0.6(13) . . . . ?
C13 C14 C15 N11 1.1(10) . . . . ?
C13 C14 C15 C17 -176.6(9) . . . . ?
C15 N11 C18 N1 -153.4(7) . . . . ?
N12 N11 C18 N1 31.4(10) . . . . ?
C38 N1 C18 N11 78.2(8) . . . . ?
C28 N1 C18 N11 -153.4(6) . . . . ?
Co1 N1 C18 N11 -37.9(7) . . . . ?
C25 N21 N22 C23 -2.8(9) . . . . ?
C28 N21 N22 C23 166.4(7) . . . . ?
C25 N21 N22 Co1 163.1(6) . . . . ?
C28 N21 N22 Co1 -27.7(9) . . . . ?
N32 Co1 N22 N21 69.9(6) . . . . ?
N12 Co1 N22 N21 -61.0(6) . . . . ?
Br1 Co1 N22 N21 -174.4(5) . . . . ?
N1 Co1 N22 N21 1.6(5) . . . . ?
N32 Co1 N22 C23 -129.9(8) . . . . ?
N12 Co1 N22 C23 99.2(9) . . . . ?
Br1 Co1 N22 C23 -14.3(9) . . . . ?
N1 Co1 N22 C23 161.7(9) . . . . ?
N21 N22 C23 C24 2.5(9) . . . . ?
Co1 N22 C23 C24 -159.0(7) . . . . ?
N21 N22 C23 C26 180.0(8) . . . . ?
Co1 N22 C23 C26 18.4(14) . . . . ?
N22 C23 C24 C25 -1.5(11) . . . . ?
C26 C23 C24 C25 -178.7(9) . . . . ?
N22 N21 C25 C24 1.9(10) . . . . ?
C28 N21 C25 C24 -166.0(8) . . . . ?
N22 N21 C25 C27 -176.9(8) . . . . ?
C28 N21 C25 C27 15.2(14) . . . . ?
C23 C24 C25 N21 -0.2(11) . . . . ?
C23 C24 C25 C27 178.5(10) . . . . ?
C25 N21 C28 N1 -146.5(8) . . . . ?
N22 N21 C28 N1 46.3(9) . . . . ?
C38 N1 C28 N21 -153.4(6) . . . . ?
C18 N1 C28 N21 77.9(8) . . . . ?
Co1 N1 C28 N21 -38.8(7) . . . . ?
C35 N31 N32 C33 -1.0(9) . . . . ?
C38 N31 N32 C33 170.3(7) . . . . ?
C35 N31 N32 Co1 168.0(5) . . . . ?
C38 N31 N32 Co1 -20.7(9) . . . . ?
N12 Co1 N32 C33 -130.3(8) . . . . ?
N22 Co1 N32 C33 94.4(9) . . . . ?
Br1 Co1 N32 C33 -18.4(9) . . . . ?
N1 Co1 N32 C33 162.4(9) . . . . ?
N12 Co1 N32 N31 64.9(6) . . . . ?
N22 Co1 N32 N31 -70.4(6) . . . . ?
Br1 Co1 N32 N31 176.9(5) . . . . ?
N1 Co1 N32 N31 -2.3(5) . . . . ?
N31 N32 C33 C34 0.9(10) . . . . ?
Co1 N32 C33 C34 -164.9(6) . . . . ?
N31 N32 C33 C36 -178.8(8) . . . . ?
Co1 N32 C33 C36 15.4(14) . . . . ?
N32 C33 C34 C35 -0.6(11) . . . . ?
C36 C33 C34 C35 179.1(9) . . . . ?
N32 N31 C35 C34 0.6(9) . . . . ?
C38 N31 C35 C34 -169.5(8) . . . . ?
N32 N31 C35 C37 -177.6(8) . . . . ?
C38 N31 C35 C37 12.3(14) . . . . ?
C33 C34 C35 N31 -0.1(10) . . . . ?
C33 C34 C35 C37 177.9(10) . . . . ?
C35 N31 C38 N1 -148.4(8) . . . . ?
N32 N31 C38 N1 42.0(10) . . . . ?
C18 N1 C38 N31 -155.8(7) . . . . ?
C28 N1 C38 N31 76.4(9) . . . . ?
Co1 N1 C38 N31 -38.5(7) . . . . ?
N51 Zn1 N41 C45 84.8(10) . . . . ?
Br3 Zn1 N41 C45 -31.3(11) . . . . ?
Br2 Zn1 N41 C45 -167.3(10) . . . . ?
N51 Zn1 N41 N42 -97.2(7) . . . . ?
Br3 Zn1 N41 N42 146.7(6) . . . . ?
Br2 Zn1 N41 N42 10.7(7) . . . . ?
C45 N41 N42 C43 -1.3(11) . . . . ?
Zn1 N41 N42 C43 -179.9(7) . . . . ?
N41 N42 C43 C44 1.2(13) . . . . ?
N41 N42 C43 C46 -177.6(10) . . . . ?
N42 C43 C44 C45 -0.6(13) . . . . ?
C46 C43 C44 C45 178.0(13) . . . . ?
N42 N41 C45 C44 0.9(11) . . . . ?
Zn1 N41 C45 C44 179.1(8) . . . . ?
N42 N41 C45 C47 -177.2(10) . . . . ?
Zn1 N41 C45 C47 1.0(16) . . . . ?
C43 C44 C45 N41 -0.2(13) . . . . ?
C43 C44 C45 C47 177.7(11) . . . . ?
Br5 Zn2 N52 C53 -177.8(5) . . . . ?
Br6 Zn2 N52 C53 -56.8(5) . . . . ?
Br4 Zn2 N52 C53 64.4(5) . . . . ?
Br5 Zn2 N52 C55 -55.9(5) . . . . ?
Br6 Zn2 N52 C55 65.1(5) . . . . ?
Br4 Zn2 N52 C55 -173.7(5) . . . . ?
Br5 Zn2 N52 C56 61.6(5) . . . . ?
Br6 Zn2 N52 C56 -177.4(5) . . . . ?
Br4 Zn2 N52 C56 -56.2(5) . . . . ?
N41 Zn1 N51 C52 -65.6(6) . . . . ?
Br3 Zn1 N51 C52 61.5(5) . . . . ?
Br2 Zn1 N51 C52 -171.3(5) . . . . ?
N41 Zn1 N51 C53 172.1(5) . . . . ?
Br3 Zn1 N51 C53 -60.8(5) . . . . ?
Br2 Zn1 N51 C53 66.5(5) . . . . ?
N41 Zn1 N51 C51 53.8(6) . . . . ?
Br3 Zn1 N51 C51 -179.1(5) . . . . ?
Br2 Zn1 N51 C51 -51.9(5) . . . . ?
C55 N54 C51 N51 -58.2(9) . . . . ?
C54 N54 C51 N51 58.9(9) . . . . ?
C52 N51 C51 N54 -58.9(8) . . . . ?
C53 N51 C51 N54 58.1(8) . . . . ?
Zn1 N51 C51 N54 177.9(5) . . . . ?
C53 N51 C52 N53 -58.1(9) . . . . ?
C51 N51 C52 N53 58.1(8) . . . . ?
Zn1 N51 C52 N53 178.9(5) . . . . ?
C54 N53 C52 N51 -57.6(9) . . . . ?
C56 N53 C52 N51 60.3(9) . . . . ?
C55 N52 C53 N51 58.5(8) . . . . ?
C56 N52 C53 N51 -58.1(8) . . . . ?
Zn2 N52 C53 N51 -178.7(5) . . . . ?
C52 N51 C53 N52 57.2(8) . . . . ?
C51 N51 C53 N52 -58.5(8) . . . . ?
Zn1 N51 C53 N52 -178.0(5) . . . . ?
C52 N53 C54 N54 56.5(9) . . . . ?
C56 N53 C54 N54 -61.4(9) . . . . ?
C55 N54 C54 N53 59.8(9) . . . . ?
C51 N54 C54 N53 -57.5(9) . . . . ?
C54 N54 C55 N52 -58.7(9) . . . . ?
C51 N54 C55 N52 58.4(9) . . . . ?
C53 N52 C55 N54 -59.0(9) . . . . ?
C56 N52 C55 N54 58.4(9) . . . . ?
Zn2 N52 C55 N54 176.4(6) . . . . ?
C54 N53 C56 N52 59.4(9) . . . . ?
C52 N53 C56 N52 -59.1(9) . . . . ?
C53 N52 C56 N53 59.4(8) . . . . ?
C55 N52 C56 N53 -57.9(8) . . . . ?
Zn2 N52 C56 N53 -177.1(5) . . . . ?

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
C18 H18B Br1 0.97 2.89 3.610(8) 132.1 1_655
C27 H27A Br5 0.96 2.74 3.545(11) 141.5 1_655
C51 H51A Br6 0.97 2.71 3.611(9) 154.6 1_655
C46 H46A Br2 0.96 2.90 3.696(12) 140.5 1_655
C17 H17C Br4 0.96 2.74 3.632(9) 155.2 4_666
C26 H26C Br5 0.96 2.93 3.750(10) 143.7 .
C56 H56A C33 0.97 2.70 3.413(12) 130.8 4_565

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.531
_refine_diff_density_min         -2.094
_refine_diff_density_rms         0.192
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/isopropanol (1:1)'
####################################################################### 
# 
# 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_20c-p
_database_code_depnum_ccdc_archive 'CCDC 1434391'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H35 Br3 Cl Co N9 Zn'
_chemical_formula_sum            'C23 H35 Br3 Cl Co N9 Zn'
_chemical_formula_weight         837.08

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 2(1)/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   13.9778(4)
_cell_length_b                   12.0741(3)
_cell_length_c                   20.2696(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.222(3)
_cell_angle_gamma                90.00
_cell_volume                     3210.02(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3622
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.02

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660
_exptl_absorpt_coefficient_mu    5.110
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_T_max  0.426
_exptl_absorpt_process_details   'CrysAlis 1.171.32.6'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37176
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         26.02
_reflns_number_total             6299
_reflns_number_gt                3622
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis 1.171.32.6'
_computing_cell_refinement       'CrysAlis 1.171.32.6'
_computing_data_reduction        'CrysAlis 1.171.32.6'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1845P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   refxyz
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6299
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2777
_refine_ls_wR_factor_gt          0.2361
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          <0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35375(9) 0.26238(10) 0.06113(6) 0.0573(4) Uani 1 1 d . . .
Cl1 Cl 0.4711(3) 0.3937(3) 0.11511(17) 0.1117(12) Uani 1 1 d . . .
N1 N 0.2372(4) 0.1327(5) 0.0043(3) 0.0414(14) Uani 1 1 d . . .
N11 N 0.2769(5) 0.0785(6) 0.1209(3) 0.0564(18) Uani 1 1 d . . .
N12 N 0.3515(5) 0.1569(6) 0.1403(3) 0.0537(17) Uani 1 1 d . . .
C13 C 0.4170(7) 0.1225(12) 0.2027(5) 0.079(3) Uani 1 1 d . . .
C14 C 0.3819(11) 0.0223(10) 0.2209(5) 0.084(3) Uani 1 1 d . . .
H14 H 0.4130 -0.0189 0.2615 0.101 Uiso 1 1 calc R . .
C15 C 0.2958(10) -0.0027(8) 0.1693(5) 0.075(3) Uani 1 1 d . . .
C16 C 0.5058(10) 0.1864(13) 0.2440(6) 0.103(4) Uani 1 1 d . . .
H16A H 0.5267 0.2337 0.2134 0.154 Uiso 1 1 calc R . .
H16B H 0.5604 0.1370 0.2682 0.154 Uiso 1 1 calc R . .
H16C H 0.4887 0.2308 0.2776 0.154 Uiso 1 1 calc R . .
C17 C 0.2199(12) -0.0985(9) 0.1609(6) 0.101(4) Uani 1 1 d . . .
H17A H 0.2445 -0.1470 0.2008 0.152 Uiso 1 1 calc R . .
H17B H 0.2132 -0.1391 0.1188 0.152 Uiso 1 1 calc R . .
H17C H 0.1547 -0.0692 0.1579 0.152 Uiso 1 1 calc R . .
C18 C 0.1920(6) 0.0962(7) 0.0558(4) 0.0496(19) Uani 1 1 d . . .
H18A H 0.1463 0.1524 0.0622 0.060 Uiso 1 1 calc R . .
H18B H 0.1539 0.0282 0.0405 0.060 Uiso 1 1 calc R . .
N21 N 0.3660(5) 0.0934(7) -0.0409(4) 0.0590(19) Uani 1 1 d . . .
N22 N 0.4177(5) 0.1839(7) -0.0050(4) 0.064(2) Uani 1 1 d . . .
C23 C 0.4927(7) 0.2023(12) -0.0338(7) 0.088(4) Uani 1 1 d . . .
C24 C 0.4819(9) 0.1174(13) -0.0853(6) 0.100(5) Uani 1 1 d . . .
H24 H 0.5230 0.1094 -0.1126 0.120 Uiso 1 1 calc R . .
C25 C 0.4058(7) 0.0531(10) -0.0881(5) 0.070(3) Uani 1 1 d . . .
C26 C 0.5633(10) 0.2951(15) -0.0109(10) 0.139(7) Uani 1 1 d . . .
H26A H 0.5773 0.3087 0.0382 0.208 Uiso 1 1 calc R . .
H26B H 0.5334 0.3600 -0.0374 0.208 Uiso 1 1 calc R . .
H26C H 0.6257 0.2777 -0.0185 0.208 Uiso 1 1 calc R . .
C27 C 0.3728(10) -0.0447(13) -0.1288(5) 0.101(4) Uani 1 1 d . . .
H27A H 0.4221 -0.0651 -0.1499 0.152 Uiso 1 1 calc R . .
H27B H 0.3082 -0.0312 -0.1650 0.152 Uiso 1 1 calc R . .
H27C H 0.3660 -0.1037 -0.0990 0.152 Uiso 1 1 calc R . .
C28 C 0.2911(6) 0.0433(7) -0.0178(4) 0.0487(19) Uani 1 1 d . . .
H28A H 0.3233 -0.0063 0.0212 0.058 Uiso 1 1 calc R . .
H28B H 0.2436 0.0009 -0.0557 0.058 Uiso 1 1 calc R . .
N31 N 0.1452(5) 0.2984(6) -0.0370(3) 0.0468(15) Uani 1 1 d . . .
C33 C 0.1875(9) 0.4565(7) 0.0122(6) 0.064(3) Uani 1 1 d . . .
N32 N 0.2225(6) 0.3518(6) 0.0137(4) 0.0552(17) Uani 1 1 d . . .
C34 C 0.0946(11) 0.4637(9) -0.0391(7) 0.087(4) Uani 1 1 d . . .
H34 H 0.0552 0.5275 -0.0513 0.105 Uiso 1 1 calc R . .
C36 C 0.2450(12) 0.5410(10) 0.0622(8) 0.102(4) Uani 1 1 d . . .
H36A H 0.3157 0.5207 0.0805 0.153 Uiso 1 1 calc R . .
H36B H 0.2190 0.5466 0.1001 0.153 Uiso 1 1 calc R . .
H36C H 0.2379 0.6112 0.0387 0.153 Uiso 1 1 calc R . .
C35 C 0.0689(7) 0.3648(7) -0.0693(5) 0.058(2) Uani 1 1 d . . .
C37 C -0.0260(7) 0.3263(10) -0.1274(6) 0.080(3) Uani 1 1 d . . .
H37A H -0.0094 0.3091 -0.1685 0.120 Uiso 1 1 calc R . .
H37B H -0.0764 0.3839 -0.1384 0.120 Uiso 1 1 calc R . .
H37C H -0.0524 0.2614 -0.1124 0.120 Uiso 1 1 calc R . .
C38 C 0.1603(6) 0.1864(7) -0.0565(4) 0.0489(19) Uani 1 1 d . . .
H38A H 0.1836 0.1870 -0.0964 0.059 Uiso 1 1 calc R . .
H38B H 0.0966 0.1457 -0.0697 0.059 Uiso 1 1 calc R . .
Zn1 Zn -0.05226(7) 0.16925(8) 0.15482(5) 0.0496(3) Uani 1 1 d . . .
Br2 Br -0.07040(9) 0.17278(10) 0.03362(5) 0.0765(4) Uani 1 1 d . . .
Br3 Br -0.08454(12) -0.00510(13) 0.19214(7) 0.1110(5) Uani 1 1 d . . .
Br4 Br -0.15186(10) 0.30864(11) 0.17863(7) 0.0954(5) Uani 1 1 d . . .
N41 N 0.0973(5) 0.1793(6) 0.2159(3) 0.0512(16) Uani 1 1 d . . .
N42 N 0.1395(5) 0.1075(5) 0.2696(3) 0.0483(15) Uani 1 1 d . . .
H42 H 0.1095 0.0491 0.2771 0.058 Uiso 1 1 calc R . .
C43 C 0.2327(6) 0.1388(8) 0.3093(4) 0.055(2) Uani 1 1 d . . .
C44 C 0.2538(7) 0.2333(8) 0.2831(5) 0.060(2) Uani 1 1 d . . .
H44 H 0.3136 0.2743 0.3008 0.072 Uiso 1 1 calc R . .
C45 C 0.1675(6) 0.2595(7) 0.2232(4) 0.0503(19) Uani 1 1 d . . .
C46 C 0.1448(9) 0.3531(8) 0.1746(5) 0.073(3) Uani 1 1 d . . .
H46A H 0.1511 0.3304 0.1309 0.110 Uiso 1 1 calc R . .
H46B H 0.1919 0.4122 0.1946 0.110 Uiso 1 1 calc R . .
H46C H 0.0765 0.3784 0.1664 0.110 Uiso 1 1 calc R . .
C47 C 0.2946(7) 0.0664(9) 0.3701(5) 0.067(2) Uani 1 1 d . . .
H47A H 0.3125 -0.0012 0.3523 0.101 Uiso 1 1 calc R . .
H47B H 0.2550 0.0496 0.3993 0.101 Uiso 1 1 calc R . .
H47C H 0.3556 0.1048 0.3974 0.101 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N12 2.057(7) . ?
Co1 N32 2.058(8) . ?
Co1 N22 2.078(9) . ?
Co1 N1 2.266(6) . ?
Co1 Cl1 2.272(3) . ?
N1 C18 1.462(9) . ?
N1 C28 1.473(9) . ?
N1 C38 1.476(9) . ?
N11 C15 1.347(11) . ?
N11 N12 1.362(10) . ?
N11 C18 1.453(10) . ?
N12 C13 1.345(12) . ?
C13 C14 1.402(17) . ?
C13 C16 1.456(17) . ?
C14 C15 1.328(16) . ?
C14 H14 0.9300 . ?
C15 C17 1.539(17) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
N21 C25 1.352(11) . ?
N21 N22 1.373(11) . ?
N21 C28 1.422(10) . ?
N22 C23 1.383(12) . ?
C23 C24 1.435(19) . ?
C23 C26 1.46(2) . ?
C24 C25 1.302(17) . ?
C24 H24 0.9300 . ?
C25 C27 1.423(18) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
N31 C35 1.314(11) . ?
N31 N32 1.368(10) . ?
N31 C38 1.445(11) . ?
C33 N32 1.352(11) . ?
C33 C34 1.357(16) . ?
C33 C36 1.467(16) . ?
C34 C35 1.334(15) . ?
C34 H34 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 C37 1.510(14) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
Zn1 N41 2.032(7) . ?
Zn1 Br3 2.3331(17) . ?
Zn1 Br4 2.3384(14) . ?
Zn1 Br2 2.3813(13) . ?
N41 C45 1.349(10) . ?
N41 N42 1.357(9) . ?
N42 C43 1.327(10) . ?
N42 H42 0.8600 . ?
C43 C44 1.334(13) . ?
C43 C47 1.516(13) . ?
C44 C45 1.421(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.461(13) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

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
N12 Co1 N32 116.0(3) . . ?
N12 Co1 N22 110.3(3) . . ?
N32 Co1 N22 116.8(3) . . ?
N12 Co1 N1 76.5(3) . . ?
N32 Co1 N1 75.9(2) . . ?
N22 Co1 N1 75.6(3) . . ?
N12 Co1 Cl1 105.0(2) . . ?
N32 Co1 Cl1 103.7(2) . . ?
N22 Co1 Cl1 103.2(2) . . ?
N1 Co1 Cl1 178.37(18) . . ?
C18 N1 C28 112.9(6) . . ?
C18 N1 C38 111.0(6) . . ?
C28 N1 C38 111.6(6) . . ?
C18 N1 Co1 104.9(5) . . ?
C28 N1 Co1 107.9(4) . . ?
C38 N1 Co1 108.0(5) . . ?
C15 N11 N12 111.0(8) . . ?
C15 N11 C18 131.4(8) . . ?
N12 N11 C18 117.6(6) . . ?
C13 N12 N11 105.1(8) . . ?
C13 N12 Co1 137.4(8) . . ?
N11 N12 Co1 114.9(5) . . ?
N12 C13 C14 109.1(10) . . ?
N12 C13 C16 123.0(12) . . ?
C14 C13 C16 127.8(11) . . ?
C15 C14 C13 107.0(9) . . ?
C15 C14 H14 126.5 . . ?
C13 C14 H14 126.5 . . ?
C14 C15 N11 107.8(10) . . ?
C14 C15 C17 131.3(10) . . ?
N11 C15 C17 120.8(11) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N11 C18 N1 105.9(6) . . ?
N11 C18 H18A 110.6 . . ?
N1 C18 H18A 110.6 . . ?
N11 C18 H18B 110.6 . . ?
N1 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
C25 N21 N22 113.1(8) . . ?
C25 N21 C28 127.5(9) . . ?
N22 N21 C28 118.4(7) . . ?
N21 N22 C23 103.9(9) . . ?
N21 N22 Co1 116.1(5) . . ?
C23 N22 Co1 139.2(9) . . ?
N22 C23 C24 106.8(10) . . ?
N22 C23 C26 121.2(14) . . ?
C24 C23 C26 132.0(12) . . ?
C25 C24 C23 109.6(10) . . ?
C25 C24 H24 125.2 . . ?
C23 C24 H24 125.2 . . ?
C24 C25 N21 106.5(11) . . ?
C24 C25 C27 128.0(11) . . ?
N21 C25 C27 125.4(10) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N21 C28 N1 107.5(7) . . ?
N21 C28 H28A 110.2 . . ?
N1 C28 H28A 110.2 . . ?
N21 C28 H28B 110.2 . . ?
N1 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C35 N31 N32 112.5(7) . . ?
C35 N31 C38 127.2(8) . . ?
N32 N31 C38 119.6(6) . . ?
N32 C33 C34 108.7(9) . . ?
N32 C33 C36 121.9(11) . . ?
C34 C33 C36 129.4(11) . . ?
C33 N32 N31 103.8(8) . . ?
C33 N32 Co1 139.3(7) . . ?
N31 N32 Co1 116.7(5) . . ?
C35 C34 C33 109.2(9) . . ?
C35 C34 H34 125.4 . . ?
C33 C34 H34 125.4 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N31 C35 C34 105.8(10) . . ?
N31 C35 C37 122.9(9) . . ?
C34 C35 C37 131.2(10) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N31 C38 N1 108.4(6) . . ?
N31 C38 H38A 110.0 . . ?
N1 C38 H38A 110.0 . . ?
N31 C38 H38B 110.0 . . ?
N1 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
N41 Zn1 Br3 97.5(2) . . ?
N41 Zn1 Br4 113.1(2) . . ?
Br3 Zn1 Br4 112.76(7) . . ?
N41 Zn1 Br2 110.34(19) . . ?
Br3 Zn1 Br2 112.77(6) . . ?
Br4 Zn1 Br2 109.95(6) . . ?
C45 N41 N42 105.8(7) . . ?
C45 N41 Zn1 131.7(6) . . ?
N42 N41 Zn1 121.4(5) . . ?
C43 N42 N41 111.5(7) . . ?
C43 N42 H42 124.2 . . ?
N41 N42 H42 124.2 . . ?
N42 C43 C44 108.0(8) . . ?
N42 C43 C47 119.6(8) . . ?
C44 C43 C47 132.4(8) . . ?
C43 C44 C45 106.9(8) . . ?
C43 C44 H44 126.6 . . ?
C45 C44 H44 126.6 . . ?
N41 C45 C44 107.7(7) . . ?
N41 C45 C46 120.1(8) . . ?
C44 C45 C46 132.1(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

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
N12 Co1 N1 C18 30.5(4) . . . . ?
N32 Co1 N1 C18 -91.2(5) . . . . ?
N22 Co1 N1 C18 145.9(5) . . . . ?
Cl1 Co1 N1 C18 -169(7) . . . . ?
N12 Co1 N1 C28 -90.2(5) . . . . ?
N32 Co1 N1 C28 148.2(5) . . . . ?
N22 Co1 N1 C28 25.2(5) . . . . ?
Cl1 Co1 N1 C28 70(7) . . . . ?
N12 Co1 N1 C38 149.0(5) . . . . ?
N32 Co1 N1 C38 27.4(5) . . . . ?
N22 Co1 N1 C38 -95.6(5) . . . . ?
Cl1 Co1 N1 C38 -51(7) . . . . ?
C15 N11 N12 C13 -0.6(9) . . . . ?
C18 N11 N12 C13 177.4(7) . . . . ?
C15 N11 N12 Co1 164.5(6) . . . . ?
C18 N11 N12 Co1 -17.5(8) . . . . ?
N32 Co1 N12 C13 -142.9(9) . . . . ?
N22 Co1 N12 C13 81.5(10) . . . . ?
N1 Co1 N12 C13 150.4(10) . . . . ?
Cl1 Co1 N12 C13 -29.1(10) . . . . ?
N32 Co1 N12 N11 58.6(6) . . . . ?
N22 Co1 N12 N11 -77.0(6) . . . . ?
N1 Co1 N12 N11 -8.1(5) . . . . ?
Cl1 Co1 N12 N11 172.4(5) . . . . ?
N11 N12 C13 C14 0.3(10) . . . . ?
Co1 N12 C13 C14 -159.6(7) . . . . ?
N11 N12 C13 C16 -176.5(9) . . . . ?
Co1 N12 C13 C16 23.6(15) . . . . ?
N12 C13 C14 C15 0.1(11) . . . . ?
C16 C13 C14 C15 176.7(10) . . . . ?
C13 C14 C15 N11 -0.4(11) . . . . ?
C13 C14 C15 C17 -176.6(11) . . . . ?
N12 N11 C15 C14 0.6(10) . . . . ?
C18 N11 C15 C14 -177.0(9) . . . . ?
N12 N11 C15 C17 177.3(8) . . . . ?
C18 N11 C15 C17 -0.4(14) . . . . ?
C15 N11 C18 N1 -137.8(9) . . . . ?
N12 N11 C18 N1 44.7(9) . . . . ?
C28 N1 C18 N11 71.5(8) . . . . ?
C38 N1 C18 N11 -162.3(6) . . . . ?
Co1 N1 C18 N11 -45.8(6) . . . . ?
C25 N21 N22 C23 2.0(9) . . . . ?
C28 N21 N22 C23 172.0(7) . . . . ?
C25 N21 N22 Co1 173.8(6) . . . . ?
C28 N21 N22 Co1 -16.2(9) . . . . ?
N12 Co1 N22 N21 63.3(6) . . . . ?
N32 Co1 N22 N21 -71.8(6) . . . . ?
N1 Co1 N22 N21 -6.1(5) . . . . ?
Cl1 Co1 N22 N21 175.1(5) . . . . ?
N12 Co1 N22 C23 -128.9(9) . . . . ?
N32 Co1 N22 C23 95.9(9) . . . . ?
N1 Co1 N22 C23 161.7(10) . . . . ?
Cl1 Co1 N22 C23 -17.1(10) . . . . ?
N21 N22 C23 C24 -1.5(9) . . . . ?
Co1 N22 C23 C24 -170.2(7) . . . . ?
N21 N22 C23 C26 178.1(11) . . . . ?
Co1 N22 C23 C26 9.3(16) . . . . ?
N22 C23 C24 C25 0.6(12) . . . . ?
C26 C23 C24 C25 -178.9(13) . . . . ?
C23 C24 C25 N21 0.6(12) . . . . ?
C23 C24 C25 C27 -175.9(10) . . . . ?
N22 N21 C25 C24 -1.7(11) . . . . ?
C28 N21 C25 C24 -170.6(8) . . . . ?
N22 N21 C25 C27 175.0(9) . . . . ?
C28 N21 C25 C27 6.1(14) . . . . ?
C25 N21 C28 N1 -153.3(7) . . . . ?
N22 N21 C28 N1 38.3(9) . . . . ?
C18 N1 C28 N21 -154.9(6) . . . . ?
C38 N1 C28 N21 79.2(8) . . . . ?
Co1 N1 C28 N21 -39.4(7) . . . . ?
C34 C33 N32 N31 -1.8(9) . . . . ?
C36 C33 N32 N31 176.1(8) . . . . ?
C34 C33 N32 Co1 171.6(7) . . . . ?
C36 C33 N32 Co1 -10.5(14) . . . . ?
C35 N31 N32 C33 1.7(8) . . . . ?
C38 N31 N32 C33 172.7(7) . . . . ?
C35 N31 N32 Co1 -173.5(5) . . . . ?
C38 N31 N32 Co1 -2.4(8) . . . . ?
N12 Co1 N32 C33 106.0(9) . . . . ?
N22 Co1 N32 C33 -121.4(9) . . . . ?
N1 Co1 N32 C33 173.1(9) . . . . ?
Cl1 Co1 N32 C33 -8.6(9) . . . . ?
N12 Co1 N32 N31 -81.2(6) . . . . ?
N22 Co1 N32 N31 51.4(6) . . . . ?
N1 Co1 N32 N31 -14.2(5) . . . . ?
Cl1 Co1 N32 N31 164.2(5) . . . . ?
N32 C33 C34 C35 1.4(11) . . . . ?
C36 C33 C34 C35 -176.3(10) . . . . ?
N32 N31 C35 C34 -0.9(9) . . . . ?
C38 N31 C35 C34 -171.1(8) . . . . ?
N32 N31 C35 C37 -179.9(8) . . . . ?
C38 N31 C35 C37 9.8(12) . . . . ?
C33 C34 C35 N31 -0.3(10) . . . . ?
C33 C34 C35 C37 178.6(9) . . . . ?
C35 N31 C38 N1 -163.4(7) . . . . ?
N32 N31 C38 N1 27.0(9) . . . . ?
C18 N1 C38 N31 79.2(8) . . . . ?
C28 N1 C38 N31 -153.8(6) . . . . ?
Co1 N1 C38 N31 -35.3(7) . . . . ?
Br3 Zn1 N41 C45 -179.2(7) . . . . ?
Br4 Zn1 N41 C45 -60.5(7) . . . . ?
Br2 Zn1 N41 C45 63.1(7) . . . . ?
Br3 Zn1 N41 N42 -12.9(6) . . . . ?
Br4 Zn1 N41 N42 105.8(5) . . . . ?
Br2 Zn1 N41 N42 -130.6(5) . . . . ?
C45 N41 N42 C43 -0.7(8) . . . . ?
Zn1 N41 N42 C43 -170.2(5) . . . . ?
N41 N42 C43 C44 0.9(9) . . . . ?
N41 N42 C43 C47 -177.1(7) . . . . ?
N42 C43 C44 C45 -0.7(9) . . . . ?
C47 C43 C44 C45 177.0(9) . . . . ?
N42 N41 C45 C44 0.3(8) . . . . ?
Zn1 N41 C45 C44 168.2(6) . . . . ?
N42 N41 C45 C46 -177.9(7) . . . . ?
Zn1 N41 C45 C46 -10.1(12) . . . . ?
C43 C44 C45 N41 0.2(9) . . . . ?
C43 C44 C45 C46 178.2(9) . . . . ?

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
C16 H16A Cl1 0.96 2.69 3.528(14) 146.2 .
C26 H26A Cl1 0.96 2.70 3.448(18) 135.1 .
C36 H36A Cl1 0.96 2.55 3.458(17) 157.7 .
C14 H14 Cl1 0.93 2.68 3.600(11) 169.1 2_645
C18 H18A Br2 0.97 2.89 3.657(8) 136.5 .
C18 H18B Br2 0.97 2.88 3.821(9) 163.6 3
C27 H27B Br3 0.96 3.01 3.831(12) 143.8 3
C28 H28B Br3 0.97 2.89 3.739(8) 147.0 3
C38 H38A Br3 0.97 2.94 3.385(8) 109.0 3
N42 H42 Br4 0.86 3.04 3.745(6) 141.2 2_545
C46 H46C Br3 0.96 3.16 3.537(10) 105.2 2
C47 H47A Br4 0.96 3.12 3.644(11) 116.0 2_545

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.540
_refine_diff_density_min         -2.352
_refine_diff_density_rms         0.173
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/isopropanol (1:1)'
