# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_CoL1(1)
_database_code_depnum_ccdc_archive 'CCDC 894199'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Co N10 Na O4 S4, 2(O)'
_chemical_formula_sum            'C26 H22 Co N10 Na O6 S4'
_chemical_formula_weight         780.70

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7473(9)
_cell_length_b                   17.3697(15)
_cell_length_c                   18.2266(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3085.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2717
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.00

_exptl_crystal_description       cube
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592.0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_process_details   crysalispro

_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  'XCalibur Sapphire'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10182
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2717
_reflns_number_gt                1933
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXLTL (Sheldrick, 2008)'
_computing_publication_material  SHELXLTL

_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)+(0.0507P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2717
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.003
_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
Co Co 0.2500 0.2500 0.16935(4) 0.0243(2) Uani 1 2 d S . .
S1 S 0.56552(14) 0.13341(10) 0.23959(8) 0.0568(5) Uani 1 1 d . . .
S2 S 0.15047(18) 0.46225(8) 0.08977(8) 0.0595(5) Uani 1 1 d . . .
Na1 Na 0.2500 0.2500 -0.07838(16) 0.0812(12) Uani 1 2 d S . .
O1 O -0.0583(3) 0.3054(2) 0.03099(17) 0.0449(9) Uani 1 1 d . . .
O2 O 0.2169(3) 0.0654(2) 0.30250(19) 0.0490(10) Uani 1 1 d . . .
N2 N 0.0898(3) 0.1897(2) 0.16768(18) 0.0244(9) Uani 1 1 d . B .
N3 N 0.1479(4) 0.3064(2) 0.09457(18) 0.0288(9) Uani 1 1 d . . .
N1 N 0.2980(4) 0.1745(2) 0.24481(19) 0.0277(9) Uani 1 1 d . . .
N4 N 0.2777(4) 0.3664(2) 0.0038(2) 0.0452(12) Uani 1 1 d . . .
C3 C -0.1332(5) 0.0978(3) 0.1580(3) 0.0368(13) Uani 1 1 d . . .
H3 H -0.2093 0.0657 0.1541 0.044 Uiso 1 1 calc R . .
C5 C -0.0096(5) 0.2079(3) 0.1201(2) 0.0286(11) Uani 1 1 d . . .
C1 C 0.0820(5) 0.1276(3) 0.2105(2) 0.0278(11) Uani 1 1 d . . .
N5 N 0.4351(5) 0.1951(3) 0.3492(2) 0.0502(13) Uani 1 1 d . . .
C4 C -0.1244(5) 0.1627(3) 0.1146(2) 0.0336(12) Uani 1 1 d . . .
H4 H -0.1946 0.1755 0.0823 0.040 Uiso 1 1 calc R . .
C6 C 0.0215(5) 0.2791(3) 0.0774(2) 0.0318(11) Uani 1 1 d . . .
C11 C 0.4213(5) 0.1717(3) 0.2847(3) 0.0311(12) Uani 1 1 d . B .
C2 C -0.0307(5) 0.0800(3) 0.2071(3) 0.0376(12) Uani 1 1 d . B .
H2 H -0.0374 0.0369 0.2372 0.045 Uiso 1 1 calc R . .
C7 C 0.1979(5) 0.3708(3) 0.0575(3) 0.0330(12) Uani 1 1 d . . .
C10 C 0.2067(5) 0.1182(3) 0.2581(2) 0.0313(11) Uani 1 1 d . B .
O100 O -0.0088(6) 0.3696(3) -0.1054(3) 0.124(2) Uani 1 1 d . . .
C9 C 0.2303(6) 0.5037(3) 0.0091(3) 0.0634(18) Uani 1 1 d . . .
H9A H 0.1617 0.5170 -0.0273 0.076 Uiso 1 1 calc R . .
H9B H 0.2815 0.5497 0.0218 0.076 Uiso 1 1 calc R . .
C8 C 0.3241(6) 0.4426(3) -0.0194(3) 0.0597(17) Uani 1 1 d . . .
H8A H 0.3268 0.4448 -0.0725 0.072 Uiso 1 1 calc R . .
H8B H 0.4163 0.4515 -0.0012 0.072 Uiso 1 1 calc R . .
C12 C 0.5771(6) 0.1857(4) 0.3741(3) 0.0647(19) Uani 1 1 d . B .
H12A H 0.5825 0.1425 0.4077 0.078 Uiso 1 1 calc R A 1
H12B H 0.6057 0.2316 0.4004 0.078 Uiso 1 1 calc R A 1
C13 C 0.673(3) 0.172(3) 0.3097(16) 0.064(8) Uani 0.36(4) 1 d P B 1
H13A H 0.7450 0.1359 0.3227 0.077 Uiso 0.36(4) 1 calc PR B 1
H13B H 0.7150 0.2199 0.2938 0.077 Uiso 0.36(4) 1 calc PR B 1
C13' C 0.6540(19) 0.1280(16) 0.3268(10) 0.063(6) Uani 0.64(4) 1 d P B 2
H13C H 0.6484 0.0766 0.3474 0.075 Uiso 0.64(4) 1 calc PR B 2
H13D H 0.7497 0.1423 0.3217 0.075 Uiso 0.64(4) 1 calc PR 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
Co N2 1.880(3) 2 ?
Co N2 1.880(3) . ?
Co N3 1.951(3) 2 ?
Co N3 1.951(3) . ?
Co N1 1.957(3) 2 ?
Co N1 1.957(3) . ?
S1 C11 1.759(5) . ?
S1 C13' 1.811(14) . ?
S1 C13 1.78(3) . ?
S2 C7 1.755(5) . ?
S2 C9 1.813(5) . ?
Na1 N5 2.430(5) 7_655 ?
Na1 N5 2.430(5) 8_565 ?
Na1 N4 2.531(5) . ?
Na1 N4 2.531(5) 2 ?
O1 C6 1.237(5) . ?
O2 C10 1.228(5) . ?
N2 C1 1.335(5) . ?
N2 C5 1.338(5) . ?
N3 C6 1.356(5) . ?
N3 C7 1.395(6) . ?
N1 C10 1.345(6) . ?
N1 C11 1.405(5) . ?
N4 C7 1.254(6) . ?
N4 C8 1.460(6) . ?
C3 C2 1.376(6) . ?
C3 C4 1.381(6) . ?
C5 C4 1.369(6) . ?
C5 C6 1.493(6) . ?
C1 C2 1.376(6) . ?
C1 C10 1.502(6) . ?
N5 C11 1.252(5) . ?
N5 C12 1.466(6) . ?
N5 Na1 2.430(5) 7_656 ?
C9 C8 1.495(8) . ?
C12 C13' 1.520(15) . ?
C12 C13 1.52(3) . ?

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
N2 Co N2 178.1(2) 2 . ?
N2 Co N3 81.05(15) 2 2 ?
N2 Co N3 97.64(15) . 2 ?
N2 Co N3 97.64(15) 2 . ?
N2 Co N3 81.05(15) . . ?
N3 Co N3 91.4(2) 2 . ?
N2 Co N1 80.62(15) 2 2 ?
N2 Co N1 100.71(15) . 2 ?
N3 Co N1 161.65(15) 2 2 ?
N3 Co N1 91.88(15) . 2 ?
N2 Co N1 100.71(15) 2 . ?
N2 Co N1 80.62(15) . . ?
N3 Co N1 91.88(15) 2 . ?
N3 Co N1 161.65(15) . . ?
N1 Co N1 90.7(2) 2 . ?
C11 S1 C13' 89.4(5) . . ?
C11 S1 C13 89.6(10) . . ?
C13' S1 C13 27.3(9) . . ?
C7 S2 C9 88.6(3) . . ?
N5 Na1 N5 114.2(2) 7_655 8_565 ?
N5 Na1 N4 135.58(15) 7_655 . ?
N5 Na1 N4 85.90(14) 8_565 . ?
N5 Na1 N4 85.90(14) 7_655 2 ?
N5 Na1 N4 135.58(15) 8_565 2 ?
N4 Na1 N4 107.4(2) . 2 ?
C1 N2 C5 121.8(4) . . ?
C1 N2 Co 119.3(3) . . ?
C5 N2 Co 118.8(3) . . ?
C6 N3 C7 119.1(4) . . ?
C6 N3 Co 116.7(3) . . ?
C7 N3 Co 124.2(3) . . ?
C10 N1 C11 116.6(4) . . ?
C10 N1 Co 117.1(3) . . ?
C11 N1 Co 126.3(3) . . ?
C7 N4 C8 111.3(5) . . ?
C7 N4 Na1 116.4(3) . . ?
C8 N4 Na1 125.9(3) . . ?
C2 C3 C4 120.7(5) . . ?
N2 C5 C4 120.3(4) . . ?
N2 C5 C6 112.7(4) . . ?
C4 C5 C6 127.0(4) . . ?
N2 C1 C2 120.4(4) . . ?
N2 C1 C10 112.3(4) . . ?
C2 C1 C10 127.4(4) . . ?
C11 N5 C12 110.9(4) . . ?
C11 N5 Na1 123.9(4) . 7_656 ?
C12 N5 Na1 125.2(3) . 7_656 ?
C5 C4 C3 118.4(5) . . ?
O1 C6 N3 126.9(4) . . ?
O1 C6 C5 122.3(4) . . ?
N3 C6 C5 110.7(4) . . ?
N5 C11 N1 124.5(4) . . ?
N5 C11 S1 118.4(4) . . ?
N1 C11 S1 117.1(3) . . ?
C1 C2 C3 118.3(4) . . ?
N4 C7 N3 123.1(5) . . ?
N4 C7 S2 118.7(4) . . ?
N3 C7 S2 118.2(4) . . ?
O2 C10 N1 127.5(4) . . ?
O2 C10 C1 121.8(4) . . ?
N1 C10 C1 110.7(4) . . ?
C8 C9 S2 105.2(4) . . ?
N4 C8 C9 110.7(5) . . ?
N5 C12 C13' 111.3(7) . . ?
N5 C12 C13 111.0(11) . . ?
C13' C12 C13 32.4(10) . . ?
C12 C13 S1 104.5(14) . . ?
C12 C13' S1 103.3(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_HCP3
_database_code_depnum_ccdc_archive 'CCDC 1059686'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Cd Co N10 O4 S4, Cl O4, C H4 O'
_chemical_formula_sum            'C27 H26 Cd Cl Co N10 O9 S4'
_chemical_formula_weight         969.60

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'
S S 0.1246 0.1234 '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'
Cd Cd -0.8075 1.2024 '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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.488(6)
_cell_length_b                   12.563(8)
_cell_length_c                   16.137(9)
_cell_angle_alpha                70.636(3)
_cell_angle_beta                 86.729(3)
_cell_angle_gamma                89.399(2)
_cell_volume                     1811.7(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.66

_exptl_crystal_description       needles
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7849
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_process_details   
;
SADABS-2008/1 - Bruker AXS area detector scaling and 
absorption correction 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31085
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         27.77
_reflns_number_total             8416
_reflns_number_gt                7174
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92(Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0723P)²+1.7841P] 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         8416
_refine_ls_number_parameters     531
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1427(3) 0.2524(3) 0.1429(2) 0.0183(6) Uani 1 1 d . . .
C2 C 0.1116(3) 0.3641(3) 0.1271(2) 0.0211(7) Uani 1 1 d . . .
H2 H 0.0353 0.3983 0.0923 0.025 Uiso 1 1 calc R . .
C3 C 0.1954(4) 0.4260(3) 0.1637(2) 0.0234(7) Uani 1 1 d . . .
H3 H 0.1789 0.5043 0.1517 0.028 Uiso 1 1 calc R . .
C4 C 0.3028(4) 0.3736(3) 0.2174(2) 0.0213(7) Uani 1 1 d . . .
H4 H 0.3593 0.4148 0.2431 0.026 Uiso 1 1 calc R . .
C5 C 0.3254(3) 0.2600(3) 0.2324(2) 0.0180(6) Uani 1 1 d . . .
C6 C 0.4275(3) 0.1854(3) 0.2931(2) 0.0182(6) Uani 1 1 d . . .
C7 C 0.5052(3) -0.0049(3) 0.3414(2) 0.0171(6) Uani 1 1 d . . .
C8 C 0.6848(4) -0.1317(3) 0.3743(2) 0.0260(8) Uani 1 1 d . . .
H8A H 0.7877 -0.1232 0.3774 0.031 Uiso 1 1 calc R . .
H8B H 0.6687 -0.1954 0.3525 0.031 Uiso 1 1 calc R . .
C9 C 0.6128(4) -0.1563(3) 0.4645(2) 0.0285(8) Uani 1 1 d . . .
H9A H 0.6659 -0.1218 0.5004 0.034 Uiso 1 1 calc R . .
H9B H 0.6050 -0.2386 0.4955 0.034 Uiso 1 1 calc R . .
C10 C 0.0623(3) 0.1693(3) 0.1157(2) 0.0180(6) Uani 1 1 d . A .
C11 C 0.0635(3) -0.0235(3) 0.1248(2) 0.0173(6) Uani 1 1 d . . .
C12 C 0.0330(3) -0.2196(3) 0.1207(2) 0.0202(7) Uani 1 1 d . . .
H12A H 0.0203 -0.2627 0.0803 0.024 Uiso 1 1 calc R . .
H12B H 0.0623 -0.2718 0.1778 0.024 Uiso 1 1 calc R . .
C13 C -0.1026(4) -0.1578(3) 0.1330(2) 0.0212(7) Uani 1 1 d . . .
H13A H -0.1548 -0.1359 0.0785 0.025 Uiso 1 1 calc R . .
H13B H -0.1643 -0.2079 0.1815 0.025 Uiso 1 1 calc R . .
C14 C 0.4238(3) -0.1403(3) 0.2118(2) 0.0199(7) Uani 1 1 d . . .
C15 C 0.4552(4) -0.2532(3) 0.2360(2) 0.0253(8) Uani 1 1 d . . .
H15 H 0.5358 -0.2785 0.2105 0.030 Uiso 1 1 calc R . .
C16 C 0.3672(4) -0.3288(3) 0.2983(3) 0.0296(8) Uani 1 1 d . . .
H16 H 0.3861 -0.4073 0.3152 0.036 Uiso 1 1 calc R . .
C17 C 0.2493(4) -0.2902(3) 0.3370(2) 0.0245(7) Uani 1 1 d . . .
H17 H 0.1882 -0.3415 0.3802 0.029 Uiso 1 1 calc R . .
C18 C 0.2257(3) -0.1754(3) 0.3100(2) 0.0193(7) Uani 1 1 d . . .
C19 C 0.5080(3) -0.0445(3) 0.1497(2) 0.0206(7) Uani 1 1 d . . .
C20 C 0.5065(3) 0.1538(3) 0.0858(2) 0.0187(7) Uani 1 1 d . . .
C21 C 0.5391(4) 0.3569(3) 0.0001(3) 0.0300(8) Uani 1 1 d . . .
H21A H 0.5597 0.4097 -0.0603 0.036 Uiso 1 1 calc R . .
H21B H 0.5006 0.4000 0.0375 0.036 Uiso 1 1 calc R . .
C22 C 0.6711(4) 0.2937(3) 0.0373(2) 0.0259(8) Uani 1 1 d . . .
H22A H 0.7331 0.2830 -0.0107 0.031 Uiso 1 1 calc R . .
H22B H 0.7240 0.3375 0.0664 0.031 Uiso 1 1 calc R . .
C23 C 0.1127(3) -0.1150(3) 0.3460(2) 0.0188(7) Uani 1 1 d . . .
C24 C 0.0305(3) 0.0685(3) 0.3311(2) 0.0170(6) Uani 1 1 d . A .
C25 C -0.1649(13) 0.1705(10) 0.3398(7) 0.028(3) Uani 0.59 1 d PD A 1
H25A H -0.2352 0.1235 0.3842 0.034 Uiso 0.59 1 calc PR A 1
H25B H -0.2164 0.2300 0.2959 0.034 Uiso 0.59 1 calc PR A 1
C26 C -0.0649(8) 0.2253(7) 0.3847(6) 0.0290(19) Uani 0.59 1 d PD A 1
H26A H -0.1106 0.2338 0.4388 0.035 Uiso 0.59 1 calc PR A 1
H26B H -0.0320 0.3003 0.3447 0.035 Uiso 0.59 1 calc PR A 1
C27 C 0.6227(6) 0.4412(5) 0.4129(4) 0.0624(15) Uani 1 1 d . . .
H27A H 0.6013 0.4953 0.4437 0.094 Uiso 1 1 calc R . .
H27B H 0.6892 0.4755 0.3625 0.094 Uiso 1 1 calc R . .
H27C H 0.6648 0.3736 0.4533 0.094 Uiso 1 1 calc R . .
N1 N 0.2478(3) 0.2035(2) 0.19388(17) 0.0158(5) Uani 1 1 d . . .
N2 N 0.1305(3) 0.0696(2) 0.13314(17) 0.0164(5) Uani 1 1 d . . .
N3 N -0.0635(3) -0.0563(2) 0.15366(18) 0.0183(6) Uani 1 1 d . . .
N4 N 0.4153(3) 0.0785(2) 0.29263(17) 0.0163(5) Uani 1 1 d . . .
N5 N 0.6273(3) -0.0262(2) 0.31272(18) 0.0195(6) Uani 1 1 d . . .
N6 N 0.3103(3) -0.1045(2) 0.24812(18) 0.0183(6) Uani 1 1 d . . .
N7 N 0.4371(3) 0.0542(2) 0.13319(18) 0.0177(6) Uani 1 1 d . . .
N8 N 0.6286(3) 0.1835(3) 0.10132(18) 0.0204(6) Uani 1 1 d . . .
N9 N 0.1281(3) -0.0028(2) 0.30819(17) 0.0171(5) Uani 1 1 d . . .
N10 N -0.0874(3) 0.0991(2) 0.29545(18) 0.0206(6) Uani 1 1 d D . .
O0AA O 0.5076(2) 0.2192(2) 0.33660(15) 0.0221(5) Uani 1 1 d . . .
O1AA O -0.0545(2) 0.1936(2) 0.08425(15) 0.0203(5) Uani 1 1 d . . .
O2AA O 0.0223(3) -0.1662(2) 0.40245(15) 0.0230(5) Uani 1 1 d . . .
O3AA O 0.6280(3) -0.0578(2) 0.12168(17) 0.0268(6) Uani 1 1 d . . .
O9 O 0.4979(4) 0.4113(3) 0.3833(2) 0.0506(9) Uani 1 1 d . . .
H9 H 0.5155 0.3622 0.3594 0.061 Uiso 1 1 calc R . .
S1 S 0.16135(8) -0.10636(7) 0.07381(5) 0.01941(17) Uani 1 1 d . . .
S2 S 0.43944(9) -0.09380(8) 0.44457(5) 0.02213(18) Uani 1 1 d . . .
S3 S 0.07999(9) 0.12593(8) 0.41023(6) 0.0255(2) Uani 1 1 d D . .
S4 S 0.41654(9) 0.24785(8) -0.00015(6) 0.02376(19) Uani 1 1 d . . .
Co1 Co 0.27856(4) 0.05004(4) 0.21696(3) 0.01469(11) Uani 1 1 d . . .
Cd1 Cd -0.22288(2) 0.05939(2) 0.188257(15) 0.01837(9) Uani 1 1 d . . .
Cl1 Cl 0.2486(5) 0.4897(5) 0.8409(4) 0.0351(6) Uani 0.66 1 d PDU B 1
O1 O 0.1905(8) 0.4700(7) 0.9277(4) 0.0414(17) Uani 0.66 1 d PDU B 1
O2 O 0.2677(7) 0.3881(6) 0.8212(6) 0.0505(17) Uani 0.66 1 d PDU B 1
O3 O 0.1554(6) 0.5615(5) 0.7794(4) 0.0518(14) Uani 0.66 1 d PDU B 1
O4 O 0.3827(6) 0.5416(7) 0.8337(5) 0.0666(18) Uani 0.66 1 d PDU B 1
O2A O 0.3277(16) 0.4086(15) 0.8230(13) 0.071(4) Uani 0.34 1 d PDU C 2
O4A O 0.3142(16) 0.5876(10) 0.8125(9) 0.069(3) Uani 0.34 1 d PDU C 2
O3A O 0.1152(12) 0.4969(13) 0.7769(9) 0.070(3) Uani 0.34 1 d PDU C 2
O1A O 0.1491(19) 0.4453(17) 0.9151(10) 0.060(4) Uani 0.34 1 d PDU C 2
Cl1A Cl 0.2280(11) 0.4887(10) 0.8332(9) 0.0351(6) Uani 0.34 1 d PDU C 2
C26A C -0.1002(9) 0.1785(12) 0.4111(8) 0.028(3) Uani 0.41 1 d PD A 2
H26C H -0.1614 0.1233 0.4566 0.033 Uiso 0.41 1 calc PR A 2
H26D H -0.1017 0.2509 0.4230 0.033 Uiso 0.41 1 calc PR A 2
C25A C -0.150(2) 0.1949(16) 0.3195(12) 0.028(3) Uani 0.41 1 d PD A 2
H25C H -0.2541 0.1925 0.3203 0.034 Uiso 0.41 1 calc PR A 2
H25D H -0.1156 0.2680 0.2772 0.034 Uiso 0.41 1 calc PR A 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
C1 N1 1.339(4) . ?
C1 C2 1.372(5) . ?
C1 C10 1.492(5) . ?
C2 C3 1.399(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.338(4) . ?
C5 C6 1.502(4) . ?
C6 O0AA 1.231(4) . ?
C6 N4 1.352(4) . ?
C7 N5 1.282(4) . ?
C7 N4 1.398(4) . ?
C7 S2 1.753(3) . ?
C8 N5 1.488(4) . ?
C8 C9 1.508(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 S2 1.814(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O1AA 1.238(4) . ?
C10 N2 1.356(4) . ?
C11 N3 1.288(4) . ?
C11 N2 1.386(4) . ?
C11 S1 1.755(3) . ?
C12 C13 1.532(4) . ?
C12 S1 1.815(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.478(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N6 1.341(4) . ?
C14 C15 1.374(5) . ?
C14 C19 1.490(5) . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 N6 1.330(5) . ?
C18 C23 1.506(4) . ?
C19 O3AA 1.231(4) . ?
C19 N7 1.358(4) . ?
C20 N8 1.283(4) . ?
C20 N7 1.382(5) . ?
C20 S4 1.754(3) . ?
C21 C22 1.519(5) . ?
C21 S4 1.807(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N8 1.471(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O2AA 1.230(4) . ?
C23 N9 1.343(5) . ?
C24 N10 1.284(4) . ?
C24 N9 1.400(4) . ?
C24 S3 1.748(3) . ?
C25 N10 1.487(6) . ?
C25 C26 1.524(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 S3 1.818(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O9 1.401(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1 Co1 1.862(3) . ?
N2 Co1 1.962(3) . ?
N3 Cd1 2.259(3) . ?
N4 Co1 1.945(3) . ?
N5 Cd1 2.342(3) 1_655 ?
N6 Co1 1.863(3) . ?
N7 Co1 1.953(3) . ?
N8 Cd1 2.261(3) 1_655 ?
N9 Co1 1.944(3) . ?
N10 C25A 1.488(8) . ?
N10 Cd1 2.395(3) . ?
O1AA Cd1 2.467(3) . ?
O3AA Cd1 2.568(3) 1_655 ?
O9 H9 0.8400 . ?
S3 C26A 1.827(7) . ?
Cd1 N8 2.261(3) 1_455 ?
Cd1 N5 2.342(3) 1_455 ?
Cd1 O3AA 2.568(3) 1_455 ?
Cl1 O4 1.418(5) . ?
Cl1 O1 1.419(5) . ?
Cl1 O2 1.422(5) . ?
Cl1 O3 1.439(5) . ?
O2A Cl1A 1.417(7) . ?
O4A Cl1A 1.429(7) . ?
O3A Cl1A 1.424(7) . ?
O1A Cl1A 1.421(7) . ?
C26A C25A 1.524(11) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?

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
N1 C1 C2 120.9(3) . . ?
N1 C1 C10 111.8(3) . . ?
C2 C1 C10 127.0(3) . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 120.3(3) . . ?
N1 C5 C6 112.5(3) . . ?
C4 C5 C6 127.2(3) . . ?
O0AA C6 N4 126.7(3) . . ?
O0AA C6 C5 123.6(3) . . ?
N4 C6 C5 109.8(3) . . ?
N5 C7 N4 124.3(3) . . ?
N5 C7 S2 118.0(3) . . ?
N4 C7 S2 117.4(2) . . ?
N5 C8 C9 109.7(3) . . ?
N5 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N5 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 S2 104.8(2) . . ?
C8 C9 H9A 110.8 . . ?
S2 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
S2 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
O1AA C10 N2 127.6(3) . . ?
O1AA C10 C1 120.6(3) . . ?
N2 C10 C1 111.7(3) . . ?
N3 C11 N2 125.3(3) . . ?
N3 C11 S1 117.1(3) . . ?
N2 C11 S1 117.5(2) . . ?
C13 C12 S1 103.6(2) . . ?
C13 C12 H12A 111.0 . . ?
S1 C12 H12A 111.0 . . ?
C13 C12 H12B 111.0 . . ?
S1 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
N3 C13 C12 108.3(3) . . ?
N3 C13 H13A 110.0 . . ?
C12 C13 H13A 110.0 . . ?
N3 C13 H13B 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N6 C14 C15 120.7(3) . . ?
N6 C14 C19 111.8(3) . . ?
C15 C14 C19 127.3(3) . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 117.8(4) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
N6 C18 C17 120.6(3) . . ?
N6 C18 C23 112.3(3) . . ?
C17 C18 C23 127.0(3) . . ?
O3AA C19 N7 127.1(3) . . ?
O3AA C19 C14 121.6(3) . . ?
N7 C19 C14 111.2(3) . . ?
N8 C20 N7 125.3(3) . . ?
N8 C20 S4 118.2(3) . . ?
N7 C20 S4 116.6(2) . . ?
C22 C21 S4 104.6(3) . . ?
C22 C21 H21A 110.8 . . ?
S4 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
S4 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
N8 C22 C21 108.6(3) . . ?
N8 C22 H22A 110.0 . . ?
C21 C22 H22A 110.0 . . ?
N8 C22 H22B 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
O2AA C23 N9 127.6(3) . . ?
O2AA C23 C18 122.0(3) . . ?
N9 C23 C18 110.4(3) . . ?
N10 C24 N9 125.2(3) . . ?
N10 C24 S3 118.2(2) . . ?
N9 C24 S3 116.5(2) . . ?
N10 C25 C26 111.4(8) . . ?
N10 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N10 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 S3 102.8(6) . . ?
C25 C26 H26A 111.2 . . ?
S3 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
S3 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 N1 C1 122.0(3) . . ?
C5 N1 Co1 119.3(2) . . ?
C1 N1 Co1 118.6(2) . . ?
C10 N2 C11 120.3(3) . . ?
C10 N2 Co1 113.6(2) . . ?
C11 N2 Co1 120.4(2) . . ?
C11 N3 C13 111.5(3) . . ?
C11 N3 Cd1 122.0(2) . . ?
C13 N3 Cd1 123.5(2) . . ?
C6 N4 C7 119.7(3) . . ?
C6 N4 Co1 117.5(2) . . ?
C7 N4 Co1 122.7(2) . . ?
C7 N5 C8 110.8(3) . . ?
C7 N5 Cd1 135.5(2) . 1_655 ?
C8 N5 Cd1 113.7(2) . 1_655 ?
C18 N6 C14 121.9(3) . . ?
C18 N6 Co1 119.1(2) . . ?
C14 N6 Co1 118.8(2) . . ?
C19 N7 C20 118.9(3) . . ?
C19 N7 Co1 114.5(2) . . ?
C20 N7 Co1 121.7(2) . . ?
C20 N8 C22 110.7(3) . . ?
C20 N8 Cd1 122.2(2) . 1_655 ?
C22 N8 Cd1 124.8(2) . 1_655 ?
C23 N9 C24 119.2(3) . . ?
C23 N9 Co1 116.9(2) . . ?
C24 N9 Co1 123.8(2) . . ?
C24 N10 C25 109.6(5) . . ?
C24 N10 C25A 111.5(7) . . ?
C25 N10 C25A 15.0(15) . . ?
C24 N10 Cd1 137.6(2) . . ?
C25 N10 Cd1 112.5(4) . . ?
C25A N10 Cd1 110.5(6) . . ?
C10 O1AA Cd1 105.4(2) . . ?
C19 O3AA Cd1 101.8(2) . 1_655 ?
C27 O9 H9 109.5 . . ?
C11 S1 C12 89.12(16) . . ?
C7 S2 C9 89.36(16) . . ?
C24 S3 C26 90.8(3) . . ?
C24 S3 C26A 87.1(4) . . ?
C26 S3 C26A 21.5(4) . . ?
C20 S4 C21 88.22(18) . . ?
N1 Co1 N6 176.08(12) . . ?
N1 Co1 N9 96.51(11) . . ?
N6 Co1 N9 81.23(12) . . ?
N1 Co1 N4 80.93(12) . . ?
N6 Co1 N4 96.07(12) . . ?
N9 Co1 N4 95.93(12) . . ?
N1 Co1 N7 100.85(12) . . ?
N6 Co1 N7 81.44(12) . . ?
N9 Co1 N7 162.63(12) . . ?
N4 Co1 N7 87.13(12) . . ?
N1 Co1 N2 81.90(11) . . ?
N6 Co1 N2 101.08(12) . . ?
N9 Co1 N2 85.99(12) . . ?
N4 Co1 N2 162.83(12) . . ?
N7 Co1 N2 96.13(12) . . ?
N3 Cd1 N8 129.58(10) . 1_455 ?
N3 Cd1 N5 115.21(11) . 1_455 ?
N8 Cd1 N5 100.96(11) 1_455 1_455 ?
N3 Cd1 N10 96.12(10) . . ?
N8 Cd1 N10 123.99(10) 1_455 . ?
N5 Cd1 N10 81.69(11) 1_455 . ?
N3 Cd1 O1AA 77.52(10) . . ?
N8 Cd1 O1AA 78.75(10) 1_455 . ?
N5 Cd1 O1AA 160.83(9) 1_455 . ?
N10 Cd1 O1AA 82.73(10) . . ?
N3 Cd1 O3AA 76.63(10) . 1_455 ?
N8 Cd1 O3AA 74.68(10) 1_455 1_455 ?
N5 Cd1 O3AA 82.33(10) 1_455 1_455 ?
N10 Cd1 O3AA 157.52(10) . 1_455 ?
O1AA Cd1 O3AA 115.57(9) . 1_455 ?
O4 Cl1 O1 107.8(5) . . ?
O4 Cl1 O2 108.0(6) . . ?
O1 Cl1 O2 112.3(6) . . ?
O4 Cl1 O3 111.0(5) . . ?
O1 Cl1 O3 109.1(6) . . ?
O2 Cl1 O3 108.6(6) . . ?
O2A Cl1A O1A 110.6(14) . . ?
O2A Cl1A O3A 110.2(12) . . ?
O1A Cl1A O3A 98.0(11) . . ?
O2A Cl1A O4A 101.4(13) . . ?
O1A Cl1A O4A 121.7(13) . . ?
O3A Cl1A O4A 115.1(12) . . ?
C25A C26A S3 105.3(9) . . ?
C25A C26A H26C 110.7 . . ?
S3 C26A H26C 110.7 . . ?
C25A C26A H26D 110.7 . . ?
S3 C26A H26D 110.7 . . ?
H26C C26A H26D 108.8 . . ?
N10 C25A C26A 104.8(9) . . ?
N10 C25A H25C 110.8 . . ?
C26A C25A H25C 110.8 . . ?
N10 C25A H25D 110.8 . . ?
C26A C25A H25D 110.8 . . ?
H25C C25A H25D 108.9 . . ?

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
N1 C1 C2 C3 1.8(5) . . . . ?
C10 C1 C2 C3 175.7(3) . . . . ?
C1 C2 C3 C4 -2.7(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 N1 1.9(5) . . . . ?
C3 C4 C5 C6 -175.1(3) . . . . ?
N1 C5 C6 O0AA -178.7(3) . . . . ?
C4 C5 C6 O0AA -1.5(5) . . . . ?
N1 C5 C6 N4 0.5(4) . . . . ?
C4 C5 C6 N4 177.6(3) . . . . ?
N5 C8 C9 S2 28.3(4) . . . . ?
N1 C1 C10 O1AA 165.0(3) . . . . ?
C2 C1 C10 O1AA -9.3(5) . . . . ?
N1 C1 C10 N2 -12.6(4) . . . . ?
C2 C1 C10 N2 173.1(3) . . . . ?
S1 C12 C13 N3 -32.8(3) . . . . ?
N6 C14 C15 C16 0.3(5) . . . . ?
C19 C14 C15 C16 176.6(3) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 N6 1.4(5) . . . . ?
C16 C17 C18 C23 -175.9(3) . . . . ?
N6 C14 C19 O3AA 167.0(3) . . . . ?
C15 C14 C19 O3AA -9.6(5) . . . . ?
N6 C14 C19 N7 -10.7(4) . . . . ?
C15 C14 C19 N7 172.7(3) . . . . ?
S4 C21 C22 N8 -32.2(3) . . . . ?
N6 C18 C23 O2AA 178.4(3) . . . . ?
C17 C18 C23 O2AA -4.1(5) . . . . ?
N6 C18 C23 N9 -2.0(4) . . . . ?
C17 C18 C23 N9 175.5(3) . . . . ?
N10 C25 C26 S3 -27.9(10) . . . . ?
C4 C5 N1 C1 -2.9(5) . . . . ?
C6 C5 N1 C1 174.5(3) . . . . ?
C4 C5 N1 Co1 -178.9(2) . . . . ?
C6 C5 N1 Co1 -1.5(3) . . . . ?
C2 C1 N1 C5 1.0(5) . . . . ?
C10 C1 N1 C5 -173.8(3) . . . . ?
C2 C1 N1 Co1 177.1(2) . . . . ?
C10 C1 N1 Co1 2.3(3) . . . . ?
O1AA C10 N2 C11 -7.0(5) . . . . ?
C1 C10 N2 C11 170.4(3) . . . . ?
O1AA C10 N2 Co1 -160.6(3) . . . . ?
C1 C10 N2 Co1 16.8(3) . . . . ?
N3 C11 N2 C10 -45.4(5) . . . . ?
S1 C11 N2 C10 136.8(3) . . . . ?
N3 C11 N2 Co1 106.4(3) . . . . ?
S1 C11 N2 Co1 -71.4(3) . . . . ?
N2 C11 N3 C13 179.5(3) . . . . ?
S1 C11 N3 C13 -2.7(4) . . . . ?
N2 C11 N3 Cd1 18.4(4) . . . . ?
S1 C11 N3 Cd1 -163.78(15) . . . . ?
C12 C13 N3 C11 24.0(4) . . . . ?
C12 C13 N3 Cd1 -175.2(2) . . . . ?
O0AA C6 N4 C7 -3.9(5) . . . . ?
C5 C6 N4 C7 177.0(3) . . . . ?
O0AA C6 N4 Co1 179.9(3) . . . . ?
C5 C6 N4 Co1 0.8(3) . . . . ?
N5 C7 N4 C6 -87.1(4) . . . . ?
S2 C7 N4 C6 98.8(3) . . . . ?
N5 C7 N4 Co1 88.9(4) . . . . ?
S2 C7 N4 Co1 -85.1(3) . . . . ?
N4 C7 N5 C8 -170.1(3) . . . . ?
S2 C7 N5 C8 3.9(4) . . . . ?
N4 C7 N5 Cd1 9.2(5) . . . 1_655 ?
S2 C7 N5 Cd1 -176.74(17) . . . 1_655 ?
C9 C8 N5 C7 -21.7(4) . . . . ?
C9 C8 N5 Cd1 158.8(2) . . . 1_655 ?
C17 C18 N6 C14 -2.3(5) . . . . ?
C23 C18 N6 C14 175.3(3) . . . . ?
C17 C18 N6 Co1 -177.6(2) . . . . ?
C23 C18 N6 Co1 0.1(3) . . . . ?
C15 C14 N6 C18 1.5(5) . . . . ?
C19 C14 N6 C18 -175.3(3) . . . . ?
C15 C14 N6 Co1 176.8(2) . . . . ?
C19 C14 N6 Co1 0.0(4) . . . . ?
O3AA C19 N7 C20 -5.6(5) . . . . ?
C14 C19 N7 C20 171.9(3) . . . . ?
O3AA C19 N7 Co1 -161.2(3) . . . . ?
C14 C19 N7 Co1 16.4(3) . . . . ?
N8 C20 N7 C19 -49.1(4) . . . . ?
S4 C20 N7 C19 132.7(3) . . . . ?
N8 C20 N7 Co1 104.6(3) . . . . ?
S4 C20 N7 Co1 -73.5(3) . . . . ?
N7 C20 N8 C22 179.1(3) . . . . ?
S4 C20 N8 C22 -2.8(4) . . . . ?
N7 C20 N8 Cd1 15.5(4) . . . 1_655 ?
S4 C20 N8 Cd1 -166.34(14) . . . 1_655 ?
C21 C22 N8 C20 23.4(4) . . . . ?
C21 C22 N8 Cd1 -173.5(2) . . . 1_655 ?
O2AA C23 N9 C24 -2.2(5) . . . . ?
C18 C23 N9 C24 178.2(3) . . . . ?
O2AA C23 N9 Co1 -177.4(3) . . . . ?
C18 C23 N9 Co1 3.0(3) . . . . ?
N10 C24 N9 C23 -86.1(4) . . . . ?
S3 C24 N9 C23 97.8(3) . . . . ?
N10 C24 N9 Co1 88.8(4) . . . . ?
S3 C24 N9 Co1 -87.3(3) . . . . ?
N9 C24 N10 C25 177.4(7) . . . . ?
S3 C24 N10 C25 -6.5(7) . . . . ?
N9 C24 N10 C25A -166.7(11) . . . . ?
S3 C24 N10 C25A 9.4(11) . . . . ?
N9 C24 N10 Cd1 4.6(6) . . . . ?
S3 C24 N10 Cd1 -179.41(19) . . . . ?
C26 C25 N10 C24 23.3(10) . . . . ?
C26 C25 N10 C25A -77(4) . . . . ?
C26 C25 N10 Cd1 -161.8(6) . . . . ?
N2 C10 O1AA Cd1 59.8(4) . . . . ?
C1 C10 O1AA Cd1 -117.4(3) . . . . ?
N7 C19 O3AA Cd1 62.1(4) . . . 1_655 ?
C14 C19 O3AA Cd1 -115.2(3) . . . 1_655 ?
N3 C11 S1 C12 -15.4(3) . . . . ?
N2 C11 S1 C12 162.6(3) . . . . ?
C13 C12 S1 C11 26.4(2) . . . . ?
N5 C7 S2 C9 11.6(3) . . . . ?
N4 C7 S2 C9 -174.0(3) . . . . ?
C8 C9 S2 C7 -21.9(3) . . . . ?
N10 C24 S3 C26 -9.2(4) . . . . ?
N9 C24 S3 C26 167.2(4) . . . . ?
N10 C24 S3 C26A 12.0(5) . . . . ?
N9 C24 S3 C26A -171.6(5) . . . . ?
C25 C26 S3 C24 20.2(7) . . . . ?
C25 C26 S3 C26A -59.9(15) . . . . ?
N8 C20 S4 C21 -14.8(3) . . . . ?
N7 C20 S4 C21 163.5(3) . . . . ?
C22 C21 S4 C20 25.6(3) . . . . ?
C5 N1 Co1 N6 41.8(18) . . . . ?
C1 N1 Co1 N6 -134.4(16) . . . . ?
C5 N1 Co1 N9 96.5(2) . . . . ?
C1 N1 Co1 N9 -79.7(2) . . . . ?
C5 N1 Co1 N4 1.6(2) . . . . ?
C1 N1 Co1 N4 -174.6(2) . . . . ?
C5 N1 Co1 N7 -83.7(2) . . . . ?
C1 N1 Co1 N7 100.1(2) . . . . ?
C5 N1 Co1 N2 -178.5(2) . . . . ?
C1 N1 Co1 N2 5.3(2) . . . . ?
C18 N6 Co1 N1 56.4(18) . . . . ?
C14 N6 Co1 N1 -119.0(17) . . . . ?
C18 N6 Co1 N9 1.2(2) . . . . ?
C14 N6 Co1 N9 -174.2(3) . . . . ?
C18 N6 Co1 N4 96.3(2) . . . . ?
C14 N6 Co1 N4 -79.1(2) . . . . ?
C18 N6 Co1 N7 -177.5(2) . . . . ?
C14 N6 Co1 N7 7.1(2) . . . . ?
C18 N6 Co1 N2 -82.9(2) . . . . ?
C14 N6 Co1 N2 101.7(2) . . . . ?
C23 N9 Co1 N1 -179.2(2) . . . . ?
C24 N9 Co1 N1 5.8(3) . . . . ?
C23 N9 Co1 N6 -2.4(2) . . . . ?
C24 N9 Co1 N6 -177.4(3) . . . . ?
C23 N9 Co1 N4 -97.7(2) . . . . ?
C24 N9 Co1 N4 87.3(2) . . . . ?
C23 N9 Co1 N7 1.7(5) . . . . ?
C24 N9 Co1 N7 -173.3(3) . . . . ?
C23 N9 Co1 N2 99.4(2) . . . . ?
C24 N9 Co1 N2 -75.6(2) . . . . ?
C6 N4 Co1 N1 -1.2(2) . . . . ?
C7 N4 Co1 N1 -177.3(3) . . . . ?
C6 N4 Co1 N6 -178.7(2) . . . . ?
C7 N4 Co1 N6 5.2(3) . . . . ?
C6 N4 Co1 N9 -96.9(2) . . . . ?
C7 N4 Co1 N9 87.0(3) . . . . ?
C6 N4 Co1 N7 100.2(2) . . . . ?
C7 N4 Co1 N7 -75.9(3) . . . . ?
C6 N4 Co1 N2 -1.3(5) . . . . ?
C7 N4 Co1 N2 -177.4(3) . . . . ?
C19 N7 Co1 N1 163.4(2) . . . . ?
C20 N7 Co1 N1 8.6(3) . . . . ?
C19 N7 Co1 N6 -13.3(2) . . . . ?
C20 N7 Co1 N6 -168.1(2) . . . . ?
C19 N7 Co1 N9 -17.5(5) . . . . ?
C20 N7 Co1 N9 -172.3(3) . . . . ?
C19 N7 Co1 N4 83.2(2) . . . . ?
C20 N7 Co1 N4 -71.5(2) . . . . ?
C19 N7 Co1 N2 -113.7(2) . . . . ?
C20 N7 Co1 N2 91.5(2) . . . . ?
C10 N2 Co1 N1 -12.7(2) . . . . ?
C11 N2 Co1 N1 -166.2(2) . . . . ?
C10 N2 Co1 N6 164.7(2) . . . . ?
C11 N2 Co1 N6 11.2(2) . . . . ?
C10 N2 Co1 N9 84.5(2) . . . . ?
C11 N2 Co1 N9 -69.1(2) . . . . ?
C10 N2 Co1 N4 -12.6(5) . . . . ?
C11 N2 Co1 N4 -166.2(3) . . . . ?
C10 N2 Co1 N7 -112.8(2) . . . . ?
C11 N2 Co1 N7 93.6(2) . . . . ?
C11 N3 Cd1 N8 86.9(3) . . . 1_455 ?
C13 N3 Cd1 N8 -71.8(3) . . . 1_455 ?
C11 N3 Cd1 N5 -141.7(2) . . . 1_455 ?
C13 N3 Cd1 N5 59.6(3) . . . 1_455 ?
C11 N3 Cd1 N10 -58.0(3) . . . . ?
C13 N3 Cd1 N10 143.3(3) . . . . ?
C11 N3 Cd1 O1AA 23.2(2) . . . . ?
C13 N3 Cd1 O1AA -135.6(3) . . . . ?
C11 N3 Cd1 O3AA 143.6(3) . . . 1_455 ?
C13 N3 Cd1 O3AA -15.1(2) . . . 1_455 ?
C24 N10 Cd1 N3 -3.4(4) . . . . ?
C25 N10 Cd1 N3 -176.1(6) . . . . ?
C25A N10 Cd1 N3 167.9(11) . . . . ?
C24 N10 Cd1 N8 -151.1(3) . . . 1_455 ?
C25 N10 Cd1 N8 36.2(6) . . . 1_455 ?
C25A N10 Cd1 N8 20.2(11) . . . 1_455 ?
C24 N10 Cd1 N5 111.3(4) . . . 1_455 ?
C25 N10 Cd1 N5 -61.4(6) . . . 1_455 ?
C25A N10 Cd1 N5 -77.4(11) . . . 1_455 ?
C24 N10 Cd1 O1AA -79.9(4) . . . . ?
C25 N10 Cd1 O1AA 107.4(6) . . . . ?
C25A N10 Cd1 O1AA 91.4(11) . . . . ?
C24 N10 Cd1 O3AA 66.2(4) . . . 1_455 ?
C25 N10 Cd1 O3AA -106.5(7) . . . 1_455 ?
C25A N10 Cd1 O3AA -122.5(11) . . . 1_455 ?
C10 O1AA Cd1 N3 -55.9(2) . . . . ?
C10 O1AA Cd1 N8 168.9(2) . . . 1_455 ?
C10 O1AA Cd1 N5 77.8(3) . . . 1_455 ?
C10 O1AA Cd1 N10 42.0(2) . . . . ?
C10 O1AA Cd1 O3AA -124.3(2) . . . 1_455 ?
C24 S3 C26A C25A -28.0(12) . . . . ?
C26 S3 C26A C25A 71.5(17) . . . . ?
C24 N10 C25A C26A -30.6(18) . . . . ?
C25 N10 C25A C26A 55(3) . . . . ?
Cd1 N10 C25A C26A 155.7(11) . . . . ?
S3 C26A C25A N10 37.2(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.77
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         3.707
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.145
####################################################################### 
# 
# 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_HCP4
_database_code_depnum_ccdc_archive 'CCDC 1059687'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Cd Co N10 O4 S4,Cl O4, C H4 O'
_chemical_formula_sum            'C26 H22 Cl Co Hg N10 O4 S4'
_chemical_formula_weight         961.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'
S S 0.1246 0.1234 '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           trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   43.8659(11)
_cell_length_b                   43.8659(11)
_cell_length_c                   9.5410(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     15899.3(8)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6943
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.5

_exptl_crystal_description       cube
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8424
_exptl_absorpt_coefficient_mu    5.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4099
_exptl_absorpt_correction_T_max  0.4736
_exptl_absorpt_process_details   sadabs

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55120
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         26.90
_reflns_number_total             6943
_reflns_number_gt                4026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare et. al., 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0776P)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         6943
_refine_ls_number_parameters     467
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.09515(16) 0.36163(16) 0.6338(6) 0.0297(14) Uani 1 1 d . . .
C2 C 0.08080(18) 0.32550(18) 0.6309(7) 0.0374(16) Uani 1 1 d . . .
H2 H 0.0614 0.3108 0.6858 0.045 Uiso 1 1 calc R . .
C3 C 0.0964(2) 0.31192(19) 0.5434(8) 0.0433(18) Uani 1 1 d . . .
H3 H 0.0870 0.2877 0.5378 0.052 Uiso 1 1 calc R . .
C4 C 0.12549(18) 0.33388(17) 0.4646(7) 0.0360(15) Uani 1 1 d . . .
H4 H 0.1360 0.3247 0.4066 0.043 Uiso 1 1 calc R . .
C5 C 0.13850(17) 0.36907(17) 0.4734(6) 0.0291(14) Uani 1 1 d . . .
C6 C 0.17017(17) 0.39712(17) 0.3992(6) 0.0295(14) Uani 1 1 d . . .
C7 C 0.20408(17) 0.45797(17) 0.3671(7) 0.0365(16) Uani 1 1 d D . .
C8 C 0.2541(3) 0.5158(3) 0.3196(13) 0.106(4) Uani 1 1 d D . .
H8BC H 0.2456 0.5325 0.3206 0.127 Uiso 0.685(5) 1 calc PR A 2
H8BD H 0.2796 0.5291 0.3239 0.127 Uiso 0.685(5) 1 calc PR A 2
H8AA H 0.2563 0.5388 0.3085 0.127 Uiso 0.315(5) 1 calc PR A 1
H8AB H 0.2761 0.5185 0.3546 0.127 Uiso 0.315(5) 1 calc PR A 1
C9 C 0.2432(3) 0.4958(3) 0.1920(11) 0.092(4) Uani 1 1 d D A .
H9AA H 0.2638 0.5026 0.1343 0.110 Uiso 0.315(5) 1 calc PR A 1
H9AB H 0.2278 0.5019 0.1413 0.110 Uiso 0.315(5) 1 calc PR A 1
H9BC H 0.2603 0.4892 0.1628 0.110 Uiso 0.685(5) 1 calc PR A 2
H9BD H 0.2403 0.5092 0.1175 0.110 Uiso 0.685(5) 1 calc PR A 2
C10 C 0.08168(16) 0.38160(17) 0.7136(6) 0.0315(14) Uani 1 1 d . . .
C11 C 0.09381(16) 0.43840(17) 0.7641(6) 0.0323(14) Uani 1 1 d D . .
C12 C 0.0776(5) 0.4838(5) 0.8224(15) 0.069(5) Uani 0.55 1 d PD B 1
H12A H 0.0942 0.5066 0.7838 0.083 Uiso 0.55 1 calc PR B 1
H12B H 0.0573 0.4846 0.8571 0.083 Uiso 0.55 1 calc PR B 1
C12' C 0.0631(5) 0.4698(7) 0.8546(17) 0.069(5) Uani 0.45 1 d PD B 2
H12C H 0.0640 0.4921 0.8392 0.083 Uiso 0.45 1 calc PR B 2
H12D H 0.0416 0.4543 0.9047 0.083 Uiso 0.45 1 calc PR B 2
C13 C 0.0939(3) 0.4751(3) 0.9348(11) 0.087(3) Uani 1 1 d DU . .
H13A H 0.0769 0.4629 1.0085 0.104 Uiso 0.55 1 calc PR B 1
H13B H 0.1131 0.4965 0.9740 0.104 Uiso 0.55 1 calc PR B 1
H13C H 0.0875 0.4698 1.0327 0.104 Uiso 0.45 1 calc PR B 2
H13D H 0.1123 0.4996 0.9283 0.104 Uiso 0.45 1 calc PR B 2
C14 C 0.18056(16) 0.49982(16) 0.6604(6) 0.0271(13) Uani 1 1 d . . .
C15 C 0.1910(2) 0.53437(19) 0.6705(8) 0.0475(18) Uani 1 1 d . . .
H15 H 0.2077 0.5485 0.7367 0.057 Uiso 1 1 calc R . .
C16 C 0.1761(2) 0.5488(2) 0.5790(10) 0.059(2) Uani 1 1 d . . .
H16 H 0.1833 0.5727 0.5833 0.071 Uiso 1 1 calc R . .
C17 C 0.1508(2) 0.52717(19) 0.4825(8) 0.0449(18) Uani 1 1 d . . .
H17 H 0.1400 0.5359 0.4236 0.054 Uiso 1 1 calc R . .
C18 C 0.14196(17) 0.49202(16) 0.4768(7) 0.0314(14) Uani 1 1 d . . .
C19 C 0.11556(17) 0.46467(17) 0.3800(7) 0.0326(15) Uani 1 1 d . . .
C20 C 0.09570(17) 0.40665(17) 0.3049(6) 0.0332(15) Uani 1 1 d D A .
C21 C 0.0463(4) 0.3563(4) 0.1741(13) 0.083(5) Uani 0.74 1 d PDU A 1
H21A H 0.0336 0.3308 0.1708 0.100 Uiso 0.74 1 calc PR A 1
H21B H 0.0324 0.3648 0.1261 0.100 Uiso 0.74 1 calc PR A 1
C22 C 0.0821(4) 0.3711(3) 0.1066(15) 0.068(5) Uani 0.74 1 d PDU A 1
H22A H 0.0910 0.3549 0.1182 0.082 Uiso 0.74 1 calc PR A 1
H22B H 0.0809 0.3751 0.0073 0.082 Uiso 0.74 1 calc PR A 1
C23 C 0.19129(16) 0.47939(17) 0.7510(6) 0.0292(14) Uani 1 1 d . . .
C24 C 0.17616(19) 0.42135(18) 0.8094(7) 0.0382(16) Uani 1 1 d D . .
C25 C 0.2027(6) 0.3896(6) 0.9237(15) 0.095(6) Uani 0.56 1 d PDU . 1
H25A H 0.2013 0.3672 0.9412 0.114 Uiso 0.56 1 calc PR . 1
H25B H 0.2266 0.4084 0.9403 0.114 Uiso 0.56 1 calc PR . 1
C25' C 0.1883(8) 0.3766(7) 0.9121(15) 0.095(6) Uani 0.44 1 d PDU . 2
H25C H 0.1772 0.3517 0.8897 0.114 Uiso 0.44 1 calc PR . 2
H25D H 0.2092 0.3828 0.9676 0.114 Uiso 0.44 1 calc PR . 2
C26 C 0.1775(6) 0.3939(5) 1.0149(14) 0.067(6) Uani 0.56 1 d PDU . 1
H26A H 0.1885 0.4046 1.1036 0.081 Uiso 0.56 1 calc PR . 1
H26B H 0.1569 0.3712 1.0336 0.081 Uiso 0.56 1 calc PR . 1
Co1 Co 0.14121(2) 0.43107(2) 0.55957(8) 0.02155(18) Uani 1 1 d . . .
Hg Hg 0.152422(12) 0.450853(10) 0.06335(4) 0.06893(17) Uani 1 1 d . . .
N1 N 0.12329(13) 0.38229(13) 0.5567(5) 0.0249(11) Uani 1 1 d . A .
N2 N 0.17590(12) 0.42964(13) 0.4308(5) 0.0246(11) Uani 1 1 d . A .
N4 N 0.10179(13) 0.41646(13) 0.6892(5) 0.0274(11) Uani 1 1 d . . .
N5 N 0.1075(2) 0.4525(2) 0.8820(7) 0.0608(19) Uani 1 1 d D . .
N6 N 0.15629(13) 0.47918(13) 0.5643(5) 0.0251(11) Uani 1 1 d . A .
N7 N 0.11465(13) 0.43383(13) 0.4001(5) 0.0263(11) Uani 1 1 d . A .
N8 N 0.10550(19) 0.40536(17) 0.1813(6) 0.0546(17) Uani 1 1 d D A .
N9 N 0.17337(13) 0.44494(13) 0.7197(5) 0.0264(11) Uani 1 1 d . A .
N10 N 0.1674(2) 0.41726(17) 0.9372(6) 0.0553(18) Uani 1 1 d D . .
O1 O 0.05572(12) 0.36659(13) 0.7915(5) 0.0457(12) Uani 1 1 d . . .
O2 O 0.18810(13) 0.38924(13) 0.3265(5) 0.0429(12) Uani 1 1 d . . .
O3 O 0.21438(13) 0.49372(13) 0.8410(5) 0.0440(12) Uani 1 1 d . . .
O4 O 0.09836(13) 0.47116(14) 0.2977(6) 0.0466(13) Uani 1 1 d . . .
Cl Cl 0.17497(7) 0.51063(7) 0.1150(3) 0.0825(8) Uani 1 1 d . A .
S1 S 0.23781(9) 0.48852(8) 0.4647(3) 0.0555(10) Uani 0.685(5) 1 d PD A 2
N3 N 0.2211(6) 0.4903(4) 0.419(2) 0.0555(10) Uani 0.315(5) 1 d PD A 1
H3A H 0.2154 0.4969 0.4949 0.067 Uiso 0.315(5) 1 calc PR A 1
S1' S 0.2241(2) 0.45605(18) 0.2122(7) 0.0556(18) Uani 0.315(5) 1 d PD A 1
N3' N 0.2064(3) 0.4617(3) 0.2294(10) 0.0556(18) Uani 0.685(5) 1 d PD A 2
S2 S 0.06454(7) 0.45048(7) 0.6900(2) 0.0639(6) Uani 1 1 d D . .
S3 S 0.05455(5) 0.37191(6) 0.3578(2) 0.0583(6) Uani 1 1 d D . .
S4 S 0.18879(16) 0.39165(17) 0.7429(8) 0.0634(18) Uani 0.56 1 d PDU . 1
C22A C 0.0729(7) 0.3771(6) 0.107(3) 0.044(10) Uani 0.26 1 d PDU A 2
H22C H 0.0578 0.3865 0.0811 0.052 Uiso 0.26 1 calc PR A 2
H22D H 0.0797 0.3699 0.0221 0.052 Uiso 0.26 1 calc PR A 2
C21A C 0.0531(11) 0.3457(7) 0.203(3) 0.062(11) Uani 0.26 1 d PDU A 2
H21C H 0.0654 0.3329 0.2179 0.074 Uiso 0.26 1 calc PR A 2
H21D H 0.0293 0.3299 0.1710 0.074 Uiso 0.26 1 calc PR A 2
C26A C 0.1635(7) 0.3834(5) 0.994(2) 0.071(8) Uani 0.44 1 d PDU . 2
H26C H 0.1694 0.3858 1.0931 0.085 Uiso 0.44 1 calc PR . 2
H26D H 0.1395 0.3643 0.9827 0.085 Uiso 0.44 1 calc PR . 2
S4A S 0.2011(2) 0.4029(2) 0.7471(11) 0.0634(18) Uani 0.44 1 d PDU . 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
C1 N1 1.329(8) . ?
C1 C2 1.383(10) . ?
C1 C10 1.488(9) . ?
C2 C3 1.387(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.341(8) . ?
C5 C6 1.495(9) . ?
C6 O2 1.221(8) . ?
C6 N2 1.353(8) . ?
C7 N3' 1.322(10) . ?
C7 N3 1.326(16) . ?
C7 N2 1.381(8) . ?
C7 S1 1.694(7) . ?
C7 S1' 1.742(9) . ?
C8 C9 1.436(13) . ?
C8 N3 1.621(16) . ?
C8 S1 1.734(11) . ?
C8 H8BC 0.9700 . ?
C8 H8BD 0.9700 . ?
C8 H8AA 0.9700 . ?
C8 H8AB 0.9700 . ?
C9 S1' 1.524(12) . ?
C9 N3' 1.598(12) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C10 O1 1.238(8) . ?
C10 N4 1.350(8) . ?
C11 N5 1.279(8) . ?
C11 N4 1.377(8) . ?
C11 S2 1.763(7) . ?
C12 C13 1.440(16) . ?
C12 S2 1.794(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12' C13 1.468(18) . ?
C12' S2 1.801(16) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C13 N5 1.476(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14 C15 1.350(9) . ?
C14 N6 1.353(8) . ?
C14 C23 1.481(9) . ?
C15 C16 1.415(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(10) . ?
C17 H17 0.9300 . ?
C18 N6 1.327(8) . ?
C18 C19 1.498(10) . ?
C19 O4 1.217(8) . ?
C19 N7 1.347(8) . ?
C20 N8 1.266(8) . ?
C20 N7 1.395(8) . ?
C20 S3 1.756(7) . ?
C21 C22 1.515(14) . ?
C21 S3 1.849(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N8 1.510(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O3 1.233(8) . ?
C23 N9 1.343(8) . ?
C24 N10 1.264(9) . ?
C24 N9 1.395(8) . ?
C24 S4A 1.760(9) . ?
C24 S4 1.769(8) . ?
C25 C26 1.488(14) . ?
C25 S4 1.846(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25' C26A 1.488(16) . ?
C25' S4A 1.864(13) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26 N10 1.502(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
Co1 N6 1.870(5) . ?
Co1 N1 1.875(5) . ?
Co1 N4 1.955(5) . ?
Co1 N7 1.956(5) . ?
Co1 N9 1.959(5) . ?
Co1 N2 1.981(5) . ?
Hg N10 2.240(6) 1_554 ?
Hg N8 2.319(7) . ?
Hg Cl 2.346(3) . ?
Hg N5 2.652(7) 1_554 ?
Hg N3' 2.686(12) . ?
N5 Hg 2.652(7) 1_556 ?
N8 C22A 1.520(14) . ?
N10 C26A 1.510(13) . ?
N10 Hg 2.240(6) 1_556 ?
N3 H3A 0.8600 . ?
S3 C21A 1.853(14) . ?
C22A C21A 1.514(16) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C26A H26C 0.9700 . ?
C26A H26D 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
N1 C1 C2 120.4(6) . . ?
N1 C1 C10 112.9(5) . . ?
C2 C1 C10 126.7(6) . . ?
C1 C2 C3 117.7(6) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 120.8(6) . . ?
N1 C5 C6 112.5(5) . . ?
C4 C5 C6 126.7(6) . . ?
O2 C6 N2 128.2(6) . . ?
O2 C6 C5 120.0(6) . . ?
N2 C6 C5 111.6(5) . . ?
N3' C7 N3 105.7(11) . . ?
N3' C7 N2 121.9(7) . . ?
N3 C7 N2 124.8(9) . . ?
N3' C7 S1 117.7(6) . . ?
N3 C7 S1 31.4(12) . . ?
N2 C7 S1 120.3(5) . . ?
N3' C7 S1' 32.2(6) . . ?
N3 C7 S1' 110.0(9) . . ?
N2 C7 S1' 125.2(5) . . ?
S1 C7 S1' 104.0(4) . . ?
C9 C8 N3 99.5(10) . . ?
C9 C8 S1 111.0(7) . . ?
N3 C8 S1 30.5(10) . . ?
C9 C8 H8BC 109.4 . . ?
N3 C8 H8BC 88.3 . . ?
S1 C8 H8BC 109.4 . . ?
C9 C8 H8BD 109.4 . . ?
N3 C8 H8BD 138.8 . . ?
S1 C8 H8BD 109.4 . . ?
H8BC C8 H8BD 108.0 . . ?
C9 C8 H8AA 111.9 . . ?
N3 C8 H8AA 111.9 . . ?
S1 C8 H8AA 126.8 . . ?
H8BC C8 H8AA 25.2 . . ?
H8BD C8 H8AA 84.1 . . ?
C9 C8 H8AB 111.9 . . ?
N3 C8 H8AB 111.9 . . ?
S1 C8 H8AB 81.4 . . ?
H8BC C8 H8AB 129.4 . . ?
H8BD C8 H8AB 30.0 . . ?
H8AA C8 H8AB 109.6 . . ?
C8 C9 S1' 114.6(8) . . ?
C8 C9 N3' 104.7(8) . . ?
S1' C9 N3' 34.9(5) . . ?
C8 C9 H9AA 108.6 . . ?
S1' C9 H9AA 108.6 . . ?
N3' C9 H9AA 139.9 . . ?
C8 C9 H9AB 108.6 . . ?
S1' C9 H9AB 108.6 . . ?
N3' C9 H9AB 81.6 . . ?
H9AA C9 H9AB 107.6 . . ?
C8 C9 H9BC 110.8 . . ?
S1' C9 H9BC 76.1 . . ?
N3' C9 H9BC 110.8 . . ?
H9AA C9 H9BC 35.6 . . ?
H9AB C9 H9BC 133.4 . . ?
C8 C9 H9BD 110.8 . . ?
S1' C9 H9BD 128.6 . . ?
N3' C9 H9BD 110.8 . . ?
H9AA C9 H9BD 77.3 . . ?
H9AB C9 H9BD 31.7 . . ?
H9BC C9 H9BD 108.9 . . ?
O1 C10 N4 127.7(6) . . ?
O1 C10 C1 121.7(6) . . ?
N4 C10 C1 110.6(5) . . ?
N5 C11 N4 125.0(6) . . ?
N5 C11 S2 116.3(5) . . ?
N4 C11 S2 118.7(5) . . ?
C13 C12 S2 108.0(10) . . ?
C13 C12 H12A 110.1 . . ?
S2 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
S2 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C13 C12' S2 106.4(11) . . ?
C13 C12' H12C 110.4 . . ?
S2 C12' H12C 110.4 . . ?
C13 C12' H12D 110.4 . . ?
S2 C12' H12D 110.4 . . ?
H12C C12' H12D 108.6 . . ?
C12 C13 C12' 27.7(10) . . ?
C12 C13 N5 110.0(9) . . ?
C12' C13 N5 111.4(10) . . ?
C12 C13 H13A 109.7 . . ?
C12' C13 H13A 83.9 . . ?
N5 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C12' C13 H13B 129.7 . . ?
N5 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 H13C 131.2 . . ?
C12' C13 H13C 109.4 . . ?
N5 C13 H13C 109.4 . . ?
H13A C13 H13C 28.1 . . ?
H13B C13 H13C 82.5 . . ?
C12 C13 H13D 84.7 . . ?
C12' C13 H13D 109.4 . . ?
N5 C13 H13D 109.4 . . ?
H13A C13 H13D 129.9 . . ?
H13B C13 H13D 27.6 . . ?
H13C C13 H13D 108.0 . . ?
C15 C14 N6 120.7(6) . . ?
C15 C14 C23 127.3(6) . . ?
N6 C14 C23 111.9(5) . . ?
C14 C15 C16 119.0(7) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 119.6(7) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 117.8(7) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
N6 C18 C17 121.2(6) . . ?
N6 C18 C19 112.8(6) . . ?
C17 C18 C19 125.9(6) . . ?
O4 C19 N7 128.0(6) . . ?
O4 C19 C18 122.1(6) . . ?
N7 C19 C18 109.8(6) . . ?
N8 C20 N7 125.1(6) . . ?
N8 C20 S3 117.0(5) . . ?
N7 C20 S3 118.0(5) . . ?
C22 C21 S3 105.9(9) . . ?
C22 C21 H21A 110.5 . . ?
S3 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
S3 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
N8 C22 C21 105.5(10) . . ?
N8 C22 H22A 110.6 . . ?
C21 C22 H22A 110.6 . . ?
N8 C22 H22B 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.8 . . ?
O3 C23 N9 126.7(6) . . ?
O3 C23 C14 121.8(6) . . ?
N9 C23 C14 111.5(5) . . ?
N10 C24 N9 124.2(6) . . ?
N10 C24 S4A 118.5(6) . . ?
N9 C24 S4A 116.2(6) . . ?
N10 C24 S4 115.3(6) . . ?
N9 C24 S4 120.2(5) . . ?
S4A C24 S4 16.9(5) . . ?
C26 C25 S4 104.9(10) . . ?
C26 C25 H25A 110.8 . . ?
S4 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
S4 C25 H25B 110.8 . . ?
H25A C25 H25B 108.8 . . ?
C26A C25' S4A 110.1(10) . . ?
C26A C25' H25C 109.6 . . ?
S4A C25' H25C 109.6 . . ?
C26A C25' H25D 109.6 . . ?
S4A C25' H25D 109.6 . . ?
H25C C25' H25D 108.1 . . ?
C25 C26 N10 106.7(10) . . ?
C25 C26 H26A 110.4 . . ?
N10 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
N10 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
N6 Co1 N1 176.5(2) . . ?
N6 Co1 N4 96.3(2) . . ?
N1 Co1 N4 80.7(2) . . ?
N6 Co1 N7 80.5(2) . . ?
N1 Co1 N7 97.8(2) . . ?
N4 Co1 N7 93.2(2) . . ?
N6 Co1 N9 80.6(2) . . ?
N1 Co1 N9 101.1(2) . . ?
N4 Co1 N9 89.4(2) . . ?
N7 Co1 N9 161.1(2) . . ?
N6 Co1 N2 101.9(2) . . ?
N1 Co1 N2 81.1(2) . . ?
N4 Co1 N2 161.7(2) . . ?
N7 Co1 N2 90.6(2) . . ?
N9 Co1 N2 92.8(2) . . ?
N10 Hg N8 96.9(3) 1_554 . ?
N10 Hg Cl 138.6(2) 1_554 . ?
N8 Hg Cl 123.83(17) . . ?
N10 Hg N5 97.7(2) 1_554 1_554 ?
N8 Hg N5 89.3(3) . 1_554 ?
Cl Hg N5 90.59(17) . 1_554 ?
N10 Hg N3' 85.0(3) 1_554 . ?
N8 Hg N3' 101.0(3) . . ?
Cl Hg N3' 80.6(2) . . ?
N5 Hg N3' 169.0(3) 1_554 . ?
C1 N1 C5 121.7(5) . . ?
C1 N1 Co1 119.1(4) . . ?
C5 N1 Co1 119.1(4) . . ?
C6 N2 C7 117.5(5) . . ?
C6 N2 Co1 115.5(4) . . ?
C7 N2 Co1 126.9(4) . . ?
C10 N4 C11 116.9(5) . . ?
C10 N4 Co1 116.8(4) . . ?
C11 N4 Co1 126.3(4) . . ?
C11 N5 C13 112.1(7) . . ?
C11 N5 Hg 137.3(5) . 1_556 ?
C13 N5 Hg 110.5(5) . 1_556 ?
C18 N6 C14 121.5(5) . . ?
C18 N6 Co1 119.2(4) . . ?
C14 N6 Co1 119.2(4) . . ?
C19 N7 C20 118.1(5) . . ?
C19 N7 Co1 117.0(4) . . ?
C20 N7 Co1 124.9(4) . . ?
C20 N8 C22 114.1(8) . . ?
C20 N8 C22A 105.6(15) . . ?
C22 N8 C22A 22.3(14) . . ?
C20 N8 Hg 126.1(5) . . ?
C22 N8 Hg 119.8(7) . . ?
C22A N8 Hg 122.9(13) . . ?
C23 N9 C24 118.7(5) . . ?
C23 N9 Co1 116.6(4) . . ?
C24 N9 Co1 124.4(4) . . ?
C24 N10 C26 113.5(7) . . ?
C24 N10 C26A 111.3(10) . . ?
C26 N10 C26A 22.5(12) . . ?
C24 N10 Hg 126.4(5) . 1_556 ?
C26 N10 Hg 117.9(6) . 1_556 ?
C26A N10 Hg 121.9(9) . 1_556 ?
C7 S1 C8 90.2(5) . . ?
C7 N3 C8 110.5(13) . . ?
C7 N3 H3A 124.7 . . ?
C8 N3 H3A 124.7 . . ?
C9 S1' C7 93.1(6) . . ?
C7 N3' C9 108.5(8) . . ?
C7 N3' Hg 123.9(7) . . ?
C9 N3' Hg 115.0(6) . . ?
C11 S2 C12 88.7(6) . . ?
C11 S2 C12' 89.7(7) . . ?
C12 S2 C12' 22.3(8) . . ?
C20 S3 C21 88.6(5) . . ?
C20 S3 C21A 90.6(11) . . ?
C21 S3 C21A 22.5(11) . . ?
C24 S4 C25 86.1(6) . . ?
C21A C22A N8 110(2) . . ?
C21A C22A H22C 109.7 . . ?
N8 C22A H22C 109.7 . . ?
C21A C22A H22D 109.7 . . ?
N8 C22A H22D 109.7 . . ?
H22C C22A H22D 108.2 . . ?
C22A C21A S3 95.2(18) . . ?
C22A C21A H21C 112.7 . . ?
S3 C21A H21C 112.7 . . ?
C22A C21A H21D 112.7 . . ?
S3 C21A H21D 112.7 . . ?
H21C C21A H21D 110.2 . . ?
C25' C26A N10 106.0(12) . . ?
C25' C26A H26C 110.5 . . ?
N10 C26A H26C 110.5 . . ?
C25' C26A H26D 110.5 . . ?
N10 C26A H26D 110.5 . . ?
H26C C26A H26D 108.7 . . ?
C24 S4A C25' 86.3(6) . . ?

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
N1 C1 C2 C3 -1.3(9) . . . . ?
C10 C1 C2 C3 176.5(6) . . . . ?
C1 C2 C3 C4 1.3(10) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C3 C4 C5 N1 -0.2(10) . . . . ?
C3 C4 C5 C6 178.5(6) . . . . ?
N1 C5 C6 O2 175.4(6) . . . . ?
C4 C5 C6 O2 -3.5(10) . . . . ?
N1 C5 C6 N2 -1.3(7) . . . . ?
C4 C5 C6 N2 179.8(6) . . . . ?
N3 C8 C9 S1' -36.2(16) . . . . ?
S1 C8 C9 S1' -6.8(13) . . . . ?
N3 C8 C9 N3' -0.5(15) . . . . ?
S1 C8 C9 N3' 28.9(12) . . . . ?
N1 C1 C10 O1 -179.6(6) . . . . ?
C2 C1 C10 O1 2.4(10) . . . . ?
N1 C1 C10 N4 -0.6(7) . . . . ?
C2 C1 C10 N4 -178.6(6) . . . . ?
S2 C12 C13 C12' -75(2) . . . . ?
S2 C12 C13 N5 23.4(16) . . . . ?
S2 C12' C13 C12 72(2) . . . . ?
S2 C12' C13 N5 -20.3(19) . . . . ?
N6 C14 C15 C16 0.1(11) . . . . ?
C23 C14 C15 C16 -176.2(7) . . . . ?
C14 C15 C16 C17 1.1(12) . . . . ?
C15 C16 C17 C18 -2.4(12) . . . . ?
C16 C17 C18 N6 2.6(11) . . . . ?
C16 C17 C18 C19 -179.6(7) . . . . ?
N6 C18 C19 O4 176.0(6) . . . . ?
C17 C18 C19 O4 -2.0(11) . . . . ?
N6 C18 C19 N7 -4.1(8) . . . . ?
C17 C18 C19 N7 177.9(6) . . . . ?
S3 C21 C22 N8 -30.5(16) . . . . ?
C15 C14 C23 O3 -6.8(10) . . . . ?
N6 C14 C23 O3 176.6(6) . . . . ?
C15 C14 C23 N9 174.2(7) . . . . ?
N6 C14 C23 N9 -2.4(7) . . . . ?
S4 C25 C26 N10 -32(2) . . . . ?
C2 C1 N1 C5 0.5(9) . . . . ?
C10 C1 N1 C5 -177.6(5) . . . . ?
C2 C1 N1 Co1 178.3(5) . . . . ?
C10 C1 N1 Co1 0.2(7) . . . . ?
C4 C5 N1 C1 0.3(9) . . . . ?
C6 C5 N1 C1 -178.7(5) . . . . ?
C4 C5 N1 Co1 -177.5(5) . . . . ?
C6 C5 N1 Co1 3.5(7) . . . . ?
N6 Co1 N1 C1 -31(4) . . . . ?
N4 Co1 N1 C1 0.2(4) . . . . ?
N7 Co1 N1 C1 -91.8(5) . . . . ?
N9 Co1 N1 C1 87.7(5) . . . . ?
N2 Co1 N1 C1 178.8(5) . . . . ?
N6 Co1 N1 C5 147(3) . . . . ?
N4 Co1 N1 C5 178.0(5) . . . . ?
N7 Co1 N1 C5 86.1(5) . . . . ?
N9 Co1 N1 C5 -94.4(5) . . . . ?
N2 Co1 N1 C5 -3.3(4) . . . . ?
O2 C6 N2 C7 4.7(9) . . . . ?
C5 C6 N2 C7 -178.9(5) . . . . ?
O2 C6 N2 Co1 -177.6(5) . . . . ?
C5 C6 N2 Co1 -1.2(6) . . . . ?
N3' C7 N2 C6 60.4(10) . . . . ?
N3 C7 N2 C6 -154.4(16) . . . . ?
S1 C7 N2 C6 -117.3(6) . . . . ?
S1' C7 N2 C6 21.8(9) . . . . ?
N3' C7 N2 Co1 -116.9(8) . . . . ?
N3 C7 N2 Co1 28.3(17) . . . . ?
S1 C7 N2 Co1 65.3(7) . . . . ?
S1' C7 N2 Co1 -155.6(5) . . . . ?
N6 Co1 N2 C6 -175.8(4) . . . . ?
N1 Co1 N2 C6 2.4(4) . . . . ?
N4 Co1 N2 C6 6.7(9) . . . . ?
N7 Co1 N2 C6 -95.4(4) . . . . ?
N9 Co1 N2 C6 103.2(4) . . . . ?
N6 Co1 N2 C7 1.6(5) . . . . ?
N1 Co1 N2 C7 179.8(5) . . . . ?
N4 Co1 N2 C7 -175.9(6) . . . . ?
N7 Co1 N2 C7 82.0(5) . . . . ?
N9 Co1 N2 C7 -79.4(5) . . . . ?
O1 C10 N4 C11 3.3(10) . . . . ?
C1 C10 N4 C11 -175.6(5) . . . . ?
O1 C10 N4 Co1 179.7(6) . . . . ?
C1 C10 N4 Co1 0.8(7) . . . . ?
N5 C11 N4 C10 91.6(9) . . . . ?
S2 C11 N4 C10 -92.3(6) . . . . ?
N5 C11 N4 Co1 -84.4(8) . . . . ?
S2 C11 N4 Co1 91.7(6) . . . . ?
N6 Co1 N4 C10 177.6(4) . . . . ?
N1 Co1 N4 C10 -0.5(4) . . . . ?
N7 Co1 N4 C10 96.9(5) . . . . ?
N9 Co1 N4 C10 -101.9(5) . . . . ?
N2 Co1 N4 C10 -4.8(9) . . . . ?
N6 Co1 N4 C11 -6.4(5) . . . . ?
N1 Co1 N4 C11 175.4(5) . . . . ?
N7 Co1 N4 C11 -87.1(5) . . . . ?
N9 Co1 N4 C11 74.1(5) . . . . ?
N2 Co1 N4 C11 171.2(6) . . . . ?
N4 C11 N5 C13 179.1(8) . . . . ?
S2 C11 N5 C13 2.9(10) . . . . ?
N4 C11 N5 Hg -3.2(13) . . . 1_556 ?
S2 C11 N5 Hg -179.4(5) . . . 1_556 ?
C12 C13 N5 C11 -17.5(15) . . . . ?
C12' C13 N5 C11 12.1(16) . . . . ?
C12 C13 N5 Hg 164.1(10) . . . 1_556 ?
C12' C13 N5 Hg -166.3(12) . . . 1_556 ?
C17 C18 N6 C14 -1.4(9) . . . . ?
C19 C18 N6 C14 -179.5(5) . . . . ?
C17 C18 N6 Co1 176.0(5) . . . . ?
C19 C18 N6 Co1 -2.2(7) . . . . ?
C15 C14 N6 C18 0.1(9) . . . . ?
C23 C14 N6 C18 176.9(5) . . . . ?
C15 C14 N6 Co1 -177.3(5) . . . . ?
C23 C14 N6 Co1 -0.5(7) . . . . ?
N1 Co1 N6 C18 -56(4) . . . . ?
N4 Co1 N6 C18 -87.0(5) . . . . ?
N7 Co1 N6 C18 5.2(5) . . . . ?
N9 Co1 N6 C18 -175.3(5) . . . . ?
N2 Co1 N6 C18 93.8(5) . . . . ?
N1 Co1 N6 C14 122(3) . . . . ?
N4 Co1 N6 C14 90.5(5) . . . . ?
N7 Co1 N6 C14 -177.3(5) . . . . ?
N9 Co1 N6 C14 2.1(4) . . . . ?
N2 Co1 N6 C14 -88.7(4) . . . . ?
O4 C19 N7 C20 9.8(10) . . . . ?
C18 C19 N7 C20 -170.2(5) . . . . ?
O4 C19 N7 Co1 -171.7(6) . . . . ?
C18 C19 N7 Co1 8.3(7) . . . . ?
N8 C20 N7 C19 74.0(9) . . . . ?
S3 C20 N7 C19 -104.3(6) . . . . ?
N8 C20 N7 Co1 -104.4(8) . . . . ?
S3 C20 N7 Co1 77.3(6) . . . . ?
N6 Co1 N7 C19 -7.7(4) . . . . ?
N1 Co1 N7 C19 169.2(4) . . . . ?
N4 Co1 N7 C19 88.2(5) . . . . ?
N9 Co1 N7 C19 -9.3(9) . . . . ?
N2 Co1 N7 C19 -109.7(5) . . . . ?
N6 Co1 N7 C20 170.7(5) . . . . ?
N1 Co1 N7 C20 -12.4(5) . . . . ?
N4 Co1 N7 C20 -93.4(5) . . . . ?
N9 Co1 N7 C20 169.1(6) . . . . ?
N2 Co1 N7 C20 68.7(5) . . . . ?
N7 C20 N8 C22 173.1(9) . . . . ?
S3 C20 N8 C22 -8.5(11) . . . . ?
N7 C20 N8 C22A -164.9(15) . . . . ?
S3 C20 N8 C22A 13.5(16) . . . . ?
N7 C20 N8 Hg -10.6(11) . . . . ?
S3 C20 N8 Hg 167.7(4) . . . . ?
C21 C22 N8 C20 26.2(16) . . . . ?
C21 C22 N8 C22A -46(4) . . . . ?
C21 C22 N8 Hg -150.3(10) . . . . ?
N10 Hg N8 C20 147.5(7) 1_554 . . . ?
Cl Hg N8 C20 -24.6(8) . . . . ?
N5 Hg N8 C20 -114.9(7) 1_554 . . . ?
N3' Hg N8 C20 61.3(7) . . . . ?
N10 Hg N8 C22 -36.5(9) 1_554 . . . ?
Cl Hg N8 C22 151.4(9) . . . . ?
N5 Hg N8 C22 61.2(9) 1_554 . . . ?
N3' Hg N8 C22 -122.6(10) . . . . ?
N10 Hg N8 C22A -62.4(18) 1_554 . . . ?
Cl Hg N8 C22A 125.5(18) . . . . ?
N5 Hg N8 C22A 35.2(18) 1_554 . . . ?
N3' Hg N8 C22A -148.6(18) . . . . ?
O3 C23 N9 C24 11.2(9) . . . . ?
C14 C23 N9 C24 -169.8(5) . . . . ?
O3 C23 N9 Co1 -174.8(5) . . . . ?
C14 C23 N9 Co1 4.2(6) . . . . ?
N10 C24 N9 C23 60.3(10) . . . . ?
S4A C24 N9 C23 -107.2(7) . . . . ?
S4 C24 N9 C23 -125.9(6) . . . . ?
N10 C24 N9 Co1 -113.2(7) . . . . ?
S4A C24 N9 Co1 79.2(7) . . . . ?
S4 C24 N9 Co1 60.6(7) . . . . ?
N6 Co1 N9 C23 -3.6(4) . . . . ?
N1 Co1 N9 C23 179.5(4) . . . . ?
N4 Co1 N9 C23 -100.1(4) . . . . ?
N7 Co1 N9 C23 -2.0(9) . . . . ?
N2 Co1 N9 C23 98.0(4) . . . . ?
N6 Co1 N9 C24 170.1(5) . . . . ?
N1 Co1 N9 C24 -6.9(5) . . . . ?
N4 Co1 N9 C24 73.5(5) . . . . ?
N7 Co1 N9 C24 171.7(6) . . . . ?
N2 Co1 N9 C24 -88.3(5) . . . . ?
N9 C24 N10 C26 -172.2(11) . . . . ?
S4A C24 N10 C26 -4.9(14) . . . . ?
S4 C24 N10 C26 13.7(13) . . . . ?
N9 C24 N10 C26A 163.6(13) . . . . ?
S4A C24 N10 C26A -29.2(15) . . . . ?
S4 C24 N10 C26A -10.5(15) . . . . ?
N9 C24 N10 Hg -9.3(11) . . . 1_556 ?
S4A C24 N10 Hg 158.0(5) . . . 1_556 ?
S4 C24 N10 Hg 176.7(4) . . . 1_556 ?
C25 C26 N10 C24 13(2) . . . . ?
C25 C26 N10 C26A 102(3) . . . . ?
C25 C26 N10 Hg -151.1(13) . . . 1_556 ?
N3' C7 S1 C8 13.5(9) . . . . ?
N3 C7 S1 C8 -60.5(15) . . . . ?
N2 C7 S1 C8 -168.6(7) . . . . ?
S1' C7 S1 C8 44.9(6) . . . . ?
C9 C8 S1 C7 -25.5(10) . . . . ?
N3 C8 S1 C7 46.9(12) . . . . ?
N3' C7 N3 C8 -34(2) . . . . ?
N2 C7 N3 C8 176.5(10) . . . . ?
S1 C7 N3 C8 84.1(19) . . . . ?
S1' C7 N3 C8 0(2) . . . . ?
C9 C8 N3 C7 20(2) . . . . ?
S1 C8 N3 C7 -95(2) . . . . ?
C8 C9 S1' C7 34.3(11) . . . . ?
N3' C9 S1' C7 -46.0(7) . . . . ?
N3' C7 S1' C9 69.4(10) . . . . ?
N3 C7 S1' C9 -18.5(15) . . . . ?
N2 C7 S1' C9 164.8(7) . . . . ?
S1 C7 S1' C9 -50.8(7) . . . . ?
N3 C7 N3' C9 32.6(15) . . . . ?
N2 C7 N3' C9 -176.5(7) . . . . ?
S1 C7 N3' C9 1.3(11) . . . . ?
S1' C7 N3' C9 -70.0(10) . . . . ?
N3 C7 N3' Hg -107.0(14) . . . . ?
N2 C7 N3' Hg 43.8(11) . . . . ?
S1 C7 N3' Hg -138.4(5) . . . . ?
S1' C7 N3' Hg 150.4(14) . . . . ?
C8 C9 N3' C7 -19.2(13) . . . . ?
S1' C9 N3' C7 92.9(11) . . . . ?
C8 C9 N3' Hg 124.4(9) . . . . ?
S1' C9 N3' Hg -123.5(10) . . . . ?
N10 Hg N3' C7 -130.0(8) 1_554 . . . ?
N8 Hg N3' C7 -33.9(9) . . . . ?
Cl Hg N3' C7 89.0(8) . . . . ?
N5 Hg N3' C7 125.6(11) 1_554 . . . ?
N10 Hg N3' C9 92.7(7) 1_554 . . . ?
N8 Hg N3' C9 -171.2(7) . . . . ?
Cl Hg N3' C9 -48.4(7) . . . . ?
N5 Hg N3' C9 -11.7(19) 1_554 . . . ?
N5 C11 S2 C12 9.3(8) . . . . ?
N4 C11 S2 C12 -167.2(8) . . . . ?
N5 C11 S2 C12' -13.0(10) . . . . ?
N4 C11 S2 C12' 170.5(9) . . . . ?
C13 C12 S2 C11 -18.4(12) . . . . ?
C13 C12 S2 C12' 74(2) . . . . ?
C13 C12' S2 C11 18.1(15) . . . . ?
C13 C12' S2 C12 -69(2) . . . . ?
N8 C20 S3 C21 -9.3(8) . . . . ?
N7 C20 S3 C21 169.1(7) . . . . ?
N8 C20 S3 C21A 13.1(14) . . . . ?
N7 C20 S3 C21A -168.5(14) . . . . ?
C22 C21 S3 C20 23.2(12) . . . . ?
C22 C21 S3 C21A -72(3) . . . . ?
N10 C24 S4 C25 -28.3(10) . . . . ?
N9 C24 S4 C25 157.4(9) . . . . ?
S4A C24 S4 C25 77(2) . . . . ?
C26 C25 S4 C24 32.9(15) . . . . ?
C20 N8 C22A C21A -43(3) . . . . ?
C22 N8 C22A C21A 73(4) . . . . ?
Hg N8 C22A C21A 162.0(18) . . . . ?
N8 C22A C21A S3 47(3) . . . . ?
C20 S3 C21A C22A -33(2) . . . . ?
C21 S3 C21A C22A 52(2) . . . . ?
S4A C25' C26A N10 -18(3) . . . . ?
C24 N10 C26A C25' 29(3) . . . . ?
C26 N10 C26A C25' -71(2) . . . . ?
Hg N10 C26A C25' -157.5(17) 1_556 . . . ?
N10 C24 S4A C25' 15.0(12) . . . . ?
N9 C24 S4A C25' -176.7(11) . . . . ?
S4 C24 S4A C25' -69(2) . . . . ?
C26A C25' S4A C24 4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.892
_refine_diff_density_max         2.286
_refine_diff_density_min         -2.033
_refine_diff_density_rms         0.140
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1059688'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Co N10 O6 S4 Zn, Cl O4'
_chemical_formula_sum            'C26 H22 Cl Co N10 O10 S4 Zn'
_chemical_formula_weight         922.59

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'
S S 0.1246 0.1234 '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'
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   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.106(5)
_cell_length_b                   29.674(3)
_cell_length_c                   16.658(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.380(5)
_cell_angle_gamma                90.00
_cell_volume                     7961(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    7006
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      24.90

_exptl_crystal_description       cube
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3728
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7616
_exptl_absorpt_correction_T_max  0.8003
_exptl_absorpt_process_details   constr

_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  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28735
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7006
_reflns_number_gt                4439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXLTL (Sheldrick, 2008)'
_computing_publication_material  SHELXLTL

_refine_special_details          
; 
 The structure showed disorder in the complex molecule, in one or
two thiazoline groups and the prechlorate ion. This disorder could be 
resolved only for one amide oxygen and one C of one of the thiazoline ring. 
These two  atoms, C26 and the perchlorate ion have been refined with
 restraints on their bond distances. Apart from this the structure showed
lots of scattered and diffuse electron density with peaks of 4.50, 4.18,
 2.12, 1.91,1.60, 1.48, 1.14, 1.08 eA3 etc, with some of them lying at 
twofold axis of rotation. These could not be modelled accurately, even
by considering them disordered water molecules. So this was removed
by using SQUEEZE routine of PLATON. The resultant model refined well
and also improved on its R index. The SQUEEZE results show recovery of
11 electrons which match well with water molecule and another recovery of
68 electrons which could not be matched with one molecule of any solvent
used by us but could be an outcome of 1-1.5 molecules of highly disordered
DMF or Tetrabutylalcohol which were used as solvent during 
crystallization/synthesis. The final model does not show any significant
 residual electron density peak. The model contains SAV of voulme 266A3
because of the removed electron density. 
 
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)+(0.1014P)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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7005
_refine_ls_number_parameters     492
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2021
_refine_ls_wR_factor_gt          0.1787
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.014
_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
C1 C 0.5174(4) 0.0475(2) 0.2416(4) 0.0389(15) Uani 1 1 d . C .
C2 C 0.5160(6) 0.0114(2) 0.2929(4) 0.067(2) Uani 1 1 d . . .
H2 H 0.5219 -0.0177 0.2733 0.081 Uiso 1 1 calc R . .
C3 C 0.5056(7) 0.0188(3) 0.3740(5) 0.090(3) Uani 1 1 d . . .
H3 H 0.5071 -0.0052 0.4100 0.108 Uiso 1 1 calc R . .
C4 C 0.4930(7) 0.0629(3) 0.4010(5) 0.095(4) Uani 1 1 d . . .
H4 H 0.4858 0.0686 0.4554 0.114 Uiso 1 1 calc R . .
C5 C 0.4914(5) 0.0970(2) 0.3475(4) 0.0530(19) Uani 1 1 d . C .
C6 C 0.4714(6) 0.1449(2) 0.3628(4) 0.064(2) Uani 1 1 d D . .
C7 C 0.4434(4) 0.2146(2) 0.3001(4) 0.0380(15) Uani 1 1 d . . .
C8 C 0.4520(5) 0.2901(2) 0.3110(6) 0.071(2) Uani 1 1 d D . .
H8A H 0.4605 0.3064 0.2612 0.085 Uiso 0.32(13) 1 calc PR A 1
H8B H 0.4785 0.3074 0.3535 0.085 Uiso 0.32(13) 1 calc PR A 1
H8C H 0.4807 0.3122 0.2784 0.085 Uiso 0.68(13) 1 calc PR A 2
H8D H 0.4532 0.3005 0.3662 0.085 Uiso 0.68(13) 1 calc PR A 2
C9 C 0.3604(13) 0.2886(12) 0.327(3) 0.064(4) Uani 0.28(3) 1 d PD B 1
H9A H 0.3299 0.3099 0.2941 0.077 Uiso 0.28(3) 1 calc PR B 1
H9B H 0.3482 0.2939 0.3833 0.077 Uiso 0.28(3) 1 calc PR B 1
C9' C 0.3630(7) 0.2859(4) 0.2827(13) 0.064(4) Uani 0.72(3) 1 d PD B 2
H9'1 H 0.3578 0.2944 0.2266 0.077 Uiso 0.72(3) 1 calc PR B 2
H9'2 H 0.3268 0.3050 0.3143 0.077 Uiso 0.72(3) 1 calc PR B 2
C10 C 0.5292(3) 0.04646(19) 0.1544(4) 0.0312(14) Uani 1 1 d . . .
C11 C 0.5610(4) 0.0925(2) 0.0415(4) 0.0350(14) Uani 1 1 d . . .
C12 C 0.5914(6) 0.0759(3) -0.0889(4) 0.069(2) Uani 1 1 d . . .
H12A H 0.5512 0.0738 -0.1323 0.083 Uiso 1 1 calc R . .
H12B H 0.6365 0.0553 -0.1006 0.083 Uiso 1 1 calc R . .
C13 C 0.6242(6) 0.1226(3) -0.0842(4) 0.070(2) Uani 1 1 d . . .
H13A H 0.5914 0.1424 -0.1183 0.084 Uiso 1 1 calc R . .
H13B H 0.6812 0.1233 -0.1026 0.084 Uiso 1 1 calc R . .
C14 C 0.3973(4) 0.1872(2) 0.0944(4) 0.0425(16) Uani 1 1 d . C .
C15 C 0.3772(5) 0.2238(3) 0.0451(5) 0.066(2) Uani 1 1 d . . .
H15 H 0.3255 0.2252 0.0201 0.079 Uiso 1 1 calc R . .
C16 C 0.4332(5) 0.2571(3) 0.0336(5) 0.066(2) Uani 1 1 d . . .
H16 H 0.4204 0.2813 0.0001 0.079 Uiso 1 1 calc R . .
C17 C 0.5089(4) 0.2550(2) 0.0716(4) 0.0501(18) Uani 1 1 d . . .
H17 H 0.5474 0.2781 0.0658 0.060 Uiso 1 1 calc R . .
C18 C 0.5268(4) 0.21815(19) 0.1185(3) 0.0336(14) Uani 1 1 d . C .
C19 C 0.6055(4) 0.21000(19) 0.1648(3) 0.0323(14) Uani 1 1 d . C .
C20 C 0.6816(4) 0.1555(2) 0.2371(4) 0.0371(15) Uani 1 1 d . C .
C21 C 0.8086(4) 0.1561(2) 0.2993(5) 0.057(2) Uani 1 1 d . C .
H21A H 0.8156 0.1657 0.3546 0.068 Uiso 1 1 calc R . .
H21B H 0.8593 0.1632 0.2708 0.068 Uiso 1 1 calc R . .
C22 C 0.7945(5) 0.1066(2) 0.2971(6) 0.075(3) Uani 1 1 d . C .
H22A H 0.7933 0.0945 0.3512 0.090 Uiso 1 1 calc R . .
H22B H 0.8386 0.0918 0.2679 0.090 Uiso 1 1 calc R . .
C23 C 0.3418(4) 0.1505(2) 0.1202(4) 0.0434(16) Uani 1 1 d . C .
C24 C 0.3346(4) 0.0869(2) 0.2038(4) 0.0438(16) Uani 1 1 d . C .
C25 C 0.2804(7) 0.0177(3) 0.2224(7) 0.104(4) Uani 1 1 d D C .
H25A H 0.2375 0.0050 0.1881 0.125 Uiso 1 1 calc R . .
H25B H 0.3140 -0.0070 0.2428 0.125 Uiso 1 1 calc R . .
C26 C 0.2420(9) 0.0404(3) 0.2889(8) 0.133(5) Uani 1 1 d D C .
H26A H 0.2575 0.0259 0.3389 0.159 Uiso 1 1 calc R . .
H26B H 0.1821 0.0392 0.2834 0.159 Uiso 1 1 calc R . .
N1 N 0.5347(3) 0.08857(15) 0.1211(3) 0.0314(11) Uani 1 1 d . . .
N2 N 0.5055(3) 0.08950(16) 0.2698(3) 0.0372(12) Uani 1 1 d . . .
N3 N 0.4669(3) 0.16872(16) 0.2949(3) 0.0377(12) Uani 1 1 d . C .
N4 N 0.4941(4) 0.24628(18) 0.3051(4) 0.0549(16) Uani 1 1 d . B .
N5 N 0.5522(3) 0.06275(17) -0.0137(3) 0.0404(13) Uani 1 1 d . . .
N6 N 0.3812(3) 0.12247(17) 0.1707(3) 0.0366(12) Uani 1 1 d . . .
N7 N 0.4716(3) 0.18543(15) 0.1282(3) 0.0307(11) Uani 1 1 d . . .
N8 N 0.6084(3) 0.16943(15) 0.1998(3) 0.0314(11) Uani 1 1 d . . .
N9 N 0.7398(3) 0.18068(18) 0.2631(3) 0.0434(14) Uani 1 1 d . . .
N10 N 0.3333(4) 0.0481(2) 0.1742(4) 0.0676(19) Uani 1 1 d . . .
O1 O 0.5351(3) 0.01007(13) 0.1212(3) 0.0462(12) Uani 1 1 d . . .
O2 O 0.469(3) 0.1584(7) 0.4344(9) 0.091(7) Uani 0.72(7) 1 d PD C 1
O2' O 0.434(4) 0.162(2) 0.421(2) 0.091(7) Uani 0.28(7) 1 d PD C 2
O3 O 0.6585(3) 0.24022(14) 0.1633(3) 0.0449(11) Uani 1 1 d . . .
O1W O 0.8420(3) 0.23959(18) 0.1563(3) 0.0691(15) Uani 1 1 d . . .
O4 O 0.2686(3) 0.14792(18) 0.0960(3) 0.0612(14) Uani 1 1 d . . .
O2W O 0.6194(3) -0.03097(16) -0.0175(3) 0.0597(13) Uani 1 1 d . . .
O10 O 0.5894(8) 0.9187(5) 0.3924(8) 0.267(7) Uani 1 1 d D . .
O11 O 0.5672(15) 0.8454(4) 0.3633(10) 0.436(18) Uani 1 1 d D . .
O12 O 0.5296(7) 0.8984(3) 0.2664(3) 0.146(3) Uani 1 1 d D . .
O13 O 0.4599(7) 0.8920(11) 0.3954(10) 0.445(18) Uani 1 1 d D . .
S1 S 0.61909(14) 0.14089(6) 0.01719(12) 0.0648(6) Uani 1 1 d . . .
S2 S 0.69741(13) 0.09751(6) 0.24833(16) 0.0714(7) Uani 1 1 d . . .
S3 S 0.33784(12) 0.22757(7) 0.29659(17) 0.0801(8) Uani 1 1 d . B .
S4 S 0.27648(18) 0.09812(8) 0.28921(15) 0.0925(9) Uani 1 1 d . . .
Co Co 0.49640(5) 0.13711(2) 0.19682(4) 0.0292(2) Uani 1 1 d . C .
Zn1 Zn 0.5000 0.0000 0.0000 0.0450(3) Uani 1 2 d S . .
Zn2 Zn 0.7500 0.2500 0.2500 0.0446(3) Uani 1 2 d S . .
Cl Cl 0.5346(3) 0.88929(12) 0.3506(2) 0.1315(12) Uani 1 1 d 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
C1 N2 1.346(7) . ?
C1 C2 1.372(9) . ?
C1 C10 1.465(8) . ?
C2 C3 1.379(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.349(10) . ?
C4 H4 0.9300 . ?
C5 N2 1.333(8) . ?
C5 C6 1.480(9) . ?
C6 O2' 1.248(19) . ?
C6 O2 1.260(13) . ?
C6 N3 1.336(8) . ?
C7 N4 1.248(8) . ?
C7 N3 1.415(7) . ?
C7 S3 1.745(7) . ?
C8 N4 1.471(9) . ?
C8 C9 1.502(19) . ?
C8 C9' 1.511(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C9 S3 1.91(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9' S3 1.794(13) . ?
C9' H9'1 0.9700 . ?
C9' H9'2 0.9700 . ?
C10 O1 1.218(6) . ?
C10 N1 1.370(7) . ?
C11 N5 1.283(7) . ?
C11 N1 1.400(7) . ?
C11 S1 1.762(6) . ?
C12 N5 1.459(8) . ?
C12 C13 1.485(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 S1 1.777(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N7 1.321(7) . ?
C14 C15 1.397(10) . ?
C14 C23 1.475(9) . ?
C15 C16 1.352(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(8) . ?
C17 H17 0.9300 . ?
C18 N7 1.327(7) . ?
C18 C19 1.499(8) . ?
C19 O3 1.239(7) . ?
C19 N8 1.338(7) . ?
C20 N9 1.272(7) . ?
C20 N8 1.391(7) . ?
C20 S2 1.751(6) . ?
C21 N9 1.453(8) . ?
C21 C22 1.488(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 S2 1.778(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O4 1.245(7) . ?
C23 N6 1.340(8) . ?
C24 N10 1.254(8) . ?
C24 N6 1.408(8) . ?
C24 S4 1.740(7) . ?
C25 C26 1.440(11) . ?
C25 N10 1.482(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 S4 1.799(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N1 Co 2.013(5) . ?
N2 Co 1.869(5) . ?
N3 Co 1.945(5) . ?
N5 Zn1 2.057(5) . ?
N6 Co 1.952(5) . ?
N7 Co 1.875(5) . ?
N8 Co 2.043(5) . ?
N9 Zn2 2.075(5) . ?
O1 Zn1 2.113(4) . ?
O3 Zn2 2.077(4) . ?
O1W Zn2 2.181(5) . ?
O2W Zn1 2.153(5) . ?
O10 Cl 1.420(14) . ?
O11 Cl 1.420(15) . ?
O12 Cl 1.429(3) . ?
O13 Cl 1.422(14) . ?
Zn1 N5 2.057(5) 5_655 ?
Zn1 O1 2.113(4) 5_655 ?
Zn1 O2W 2.153(5) 5_655 ?
Zn2 N9 2.075(5) 7_655 ?
Zn2 O3 2.077(4) 7_655 ?
Zn2 O1W 2.181(5) 7_655 ?

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
N2 C1 C2 120.1(6) . . ?
N2 C1 C10 112.7(5) . . ?
C2 C1 C10 127.1(6) . . ?
C1 C2 C3 119.3(7) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.8(7) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N2 C5 C4 121.0(6) . . ?
N2 C5 C6 111.4(5) . . ?
C4 C5 C6 127.6(6) . . ?
O2' C6 N3 115(3) . . ?
O2 C6 N3 129.1(13) . . ?
O2' C6 C5 128(3) . . ?
O2 C6 C5 118.6(14) . . ?
N3 C6 C5 111.9(5) . . ?
N4 C7 N3 123.7(6) . . ?
N4 C7 S3 118.2(5) . . ?
N3 C7 S3 118.1(4) . . ?
N4 C8 C9 116.0(15) . . ?
N4 C8 C9' 110.0(7) . . ?
N4 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
C9' C8 H8A 85.1 . . ?
N4 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C9' C8 H8B 133.1 . . ?
H8A C8 H8B 107.4 . . ?
N4 C8 H8C 109.7 . . ?
C9 C8 H8C 126.5 . . ?
C9' C8 H8C 109.7 . . ?
H8B C8 H8C 81.1 . . ?
N4 C8 H8D 109.7 . . ?
C9 C8 H8D 81.6 . . ?
C9' C8 H8D 109.7 . . ?
H8A C8 H8D 130.7 . . ?
H8C C8 H8D 108.2 . . ?
C8 C9 S3 99.6(16) . . ?
C8 C9 H9A 111.9 . . ?
S3 C9 H9A 111.9 . . ?
C8 C9 H9B 111.9 . . ?
S3 C9 H9B 111.9 . . ?
H9A C9 H9B 109.6 . . ?
C8 C9' S3 104.7(7) . . ?
C8 C9' H9'1 110.8 . . ?
S3 C9' H9'1 110.8 . . ?
C8 C9' H9'2 110.8 . . ?
S3 C9' H9'2 110.8 . . ?
H9'1 C9' H9'2 108.9 . . ?
O1 C10 N1 128.3(6) . . ?
O1 C10 C1 118.7(5) . . ?
N1 C10 C1 113.0(5) . . ?
N5 C11 N1 126.1(5) . . ?
N5 C11 S1 116.8(5) . . ?
N1 C11 S1 116.8(4) . . ?
N5 C12 C13 111.1(6) . . ?
N5 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N5 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 S1 108.4(5) . . ?
C12 C13 H13A 110.0 . . ?
S1 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
S1 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N7 C14 C15 119.1(6) . . ?
N7 C14 C23 113.3(6) . . ?
C15 C14 C23 127.4(6) . . ?
C16 C15 C14 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.5(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 118.8(6) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N7 C18 C17 120.9(6) . . ?
N7 C18 C19 112.6(5) . . ?
C17 C18 C19 126.5(5) . . ?
O3 C19 N8 129.6(5) . . ?
O3 C19 C18 116.9(5) . . ?
N8 C19 C18 113.4(5) . . ?
N9 C20 N8 126.8(6) . . ?
N9 C20 S2 115.7(5) . . ?
N8 C20 S2 117.5(4) . . ?
N9 C21 C22 111.7(5) . . ?
N9 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N9 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 S2 107.2(5) . . ?
C21 C22 H22A 110.3 . . ?
S2 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
S2 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
O4 C23 N6 127.5(6) . . ?
O4 C23 C14 121.6(6) . . ?
N6 C23 C14 110.9(6) . . ?
N10 C24 N6 122.8(6) . . ?
N10 C24 S4 119.3(5) . . ?
N6 C24 S4 117.9(5) . . ?
C26 C25 N10 112.4(8) . . ?
C26 C25 H25A 109.1 . . ?
N10 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
N10 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 S4 108.4(7) . . ?
C25 C26 H26A 110.0 . . ?
S4 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
S4 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C10 N1 C11 118.7(5) . . ?
C10 N1 Co 112.2(4) . . ?
C11 N1 Co 129.0(4) . . ?
C5 N2 C1 121.3(5) . . ?
C5 N2 Co 119.5(4) . . ?
C1 N2 Co 118.9(4) . . ?
C6 N3 C7 118.1(5) . . ?
C6 N3 Co 116.3(4) . . ?
C7 N3 Co 125.6(4) . . ?
C7 N4 C8 111.7(6) . . ?
C11 N5 C12 112.7(5) . . ?
C11 N5 Zn1 125.9(4) . . ?
C12 N5 Zn1 121.1(4) . . ?
C23 N6 C24 117.3(5) . . ?
C23 N6 Co 116.6(4) . . ?
C24 N6 Co 126.0(4) . . ?
C18 N7 C14 121.7(5) . . ?
C18 N7 Co 119.6(4) . . ?
C14 N7 Co 118.6(4) . . ?
C19 N8 C20 119.2(5) . . ?
C19 N8 Co 112.5(4) . . ?
C20 N8 Co 128.1(4) . . ?
C20 N9 C21 113.9(6) . . ?
C20 N9 Zn2 127.1(4) . . ?
C21 N9 Zn2 118.7(4) . . ?
C24 N10 C25 110.8(7) . . ?
C10 O1 Zn1 122.6(4) . . ?
C19 O3 Zn2 125.0(4) . . ?
C11 S1 C13 89.9(3) . . ?
C20 S2 C22 91.5(3) . . ?
C7 S3 C9' 89.8(4) . . ?
C7 S3 C9 91.0(7) . . ?
C24 S4 C26 89.1(4) . . ?
N2 Co N7 171.9(2) . . ?
N2 Co N3 80.6(2) . . ?
N7 Co N3 95.2(2) . . ?
N2 Co N6 92.7(2) . . ?
N7 Co N6 80.6(2) . . ?
N3 Co N6 93.3(2) . . ?
N2 Co N1 81.0(2) . . ?
N7 Co N1 103.3(2) . . ?
N3 Co N1 161.5(2) . . ?
N6 Co N1 89.8(2) . . ?
N2 Co N8 105.9(2) . . ?
N7 Co N8 80.81(19) . . ?
N3 Co N8 88.5(2) . . ?
N6 Co N8 161.4(2) . . ?
N1 Co N8 94.42(19) . . ?
N5 Zn1 N5 180.0 . 5_655 ?
N5 Zn1 O1 82.61(18) . . ?
N5 Zn1 O1 97.40(18) 5_655 . ?
N5 Zn1 O1 97.39(18) . 5_655 ?
N5 Zn1 O1 82.60(18) 5_655 5_655 ?
O1 Zn1 O1 179.998(2) . 5_655 ?
N5 Zn1 O2W 90.3(2) . . ?
N5 Zn1 O2W 89.7(2) 5_655 . ?
O1 Zn1 O2W 87.48(18) . . ?
O1 Zn1 O2W 92.52(18) 5_655 . ?
N5 Zn1 O2W 89.7(2) . 5_655 ?
N5 Zn1 O2W 90.3(2) 5_655 5_655 ?
O1 Zn1 O2W 92.52(18) . 5_655 ?
O1 Zn1 O2W 87.48(18) 5_655 5_655 ?
O2W Zn1 O2W 180.0 . 5_655 ?
N9 Zn2 N9 180.0 . 7_655 ?
N9 Zn2 O3 83.03(17) . . ?
N9 Zn2 O3 96.97(17) 7_655 . ?
N9 Zn2 O3 96.96(17) . 7_655 ?
N9 Zn2 O3 83.04(17) 7_655 7_655 ?
O3 Zn2 O3 179.997(1) . 7_655 ?
N9 Zn2 O1W 90.6(2) . 7_655 ?
N9 Zn2 O1W 89.4(2) 7_655 7_655 ?
O3 Zn2 O1W 92.05(19) . 7_655 ?
O3 Zn2 O1W 87.95(19) 7_655 7_655 ?
N9 Zn2 O1W 89.4(2) . . ?
N9 Zn2 O1W 90.6(2) 7_655 . ?
O3 Zn2 O1W 87.95(19) . . ?
O3 Zn2 O1W 92.05(19) 7_655 . ?
O1W Zn2 O1W 180.0 7_655 . ?
O10 Cl O11 105.2(12) . . ?
O10 Cl O13 103.5(12) . . ?
O11 Cl O13 106.7(16) . . ?
O10 Cl O12 113.3(8) . . ?
O11 Cl O12 109.8(8) . . ?
O13 Cl O12 117.5(10) . . ?

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
N2 C1 C2 C3 -2.7(12) . . . . ?
C10 C1 C2 C3 178.8(8) . . . . ?
C1 C2 C3 C4 3.0(15) . . . . ?
C2 C3 C4 C5 -0.2(17) . . . . ?
C3 C4 C5 N2 -3.1(15) . . . . ?
C3 C4 C5 C6 173.9(10) . . . . ?
N2 C5 C6 O2' 158(4) . . . . ?
C4 C5 C6 O2' -19(5) . . . . ?
N2 C5 C6 O2 -170(2) . . . . ?
C4 C5 C6 O2 13(3) . . . . ?
N2 C5 C6 N3 4.0(10) . . . . ?
C4 C5 C6 N3 -173.2(9) . . . . ?
N4 C8 C9 S3 -18(3) . . . . ?
C9' C8 C9 S3 66(3) . . . . ?
N4 C8 C9' S3 24.3(14) . . . . ?
C9 C8 C9' S3 -83(4) . . . . ?
N2 C1 C10 O1 -175.2(5) . . . . ?
C2 C1 C10 O1 3.5(10) . . . . ?
N2 C1 C10 N1 6.7(7) . . . . ?
C2 C1 C10 N1 -174.7(7) . . . . ?
N5 C12 C13 S1 10.1(9) . . . . ?
N7 C14 C15 C16 -1.1(12) . . . . ?
C23 C14 C15 C16 173.3(8) . . . . ?
C14 C15 C16 C17 -1.0(14) . . . . ?
C15 C16 C17 C18 2.2(13) . . . . ?
C16 C17 C18 N7 -1.3(11) . . . . ?
C16 C17 C18 C19 -179.6(7) . . . . ?
N7 C18 C19 O3 -175.5(5) . . . . ?
C17 C18 C19 O3 2.9(10) . . . . ?
N7 C18 C19 N8 6.7(7) . . . . ?
C17 C18 C19 N8 -174.8(6) . . . . ?
N9 C21 C22 S2 1.0(9) . . . . ?
N7 C14 C23 O4 177.7(6) . . . . ?
C15 C14 C23 O4 3.0(12) . . . . ?
N7 C14 C23 N6 -2.1(8) . . . . ?
C15 C14 C23 N6 -176.8(7) . . . . ?
N10 C25 C26 S4 -1.7(14) . . . . ?
O1 C10 N1 C11 -9.5(9) . . . . ?
C1 C10 N1 C11 168.4(5) . . . . ?
O1 C10 N1 Co 167.6(5) . . . . ?
C1 C10 N1 Co -14.4(6) . . . . ?
N5 C11 N1 C10 27.6(9) . . . . ?
S1 C11 N1 C10 -146.8(4) . . . . ?
N5 C11 N1 Co -149.0(5) . . . . ?
S1 C11 N1 Co 36.6(7) . . . . ?
C4 C5 N2 C1 3.5(12) . . . . ?
C6 C5 N2 C1 -174.0(6) . . . . ?
C4 C5 N2 Co 176.3(7) . . . . ?
C6 C5 N2 Co -1.1(9) . . . . ?
C2 C1 N2 C5 -0.5(10) . . . . ?
C10 C1 N2 C5 178.2(6) . . . . ?
C2 C1 N2 Co -173.4(6) . . . . ?
C10 C1 N2 Co 5.3(7) . . . . ?
O2' C6 N3 C7 18(4) . . . . ?
O2 C6 N3 C7 -11(3) . . . . ?
C5 C6 N3 C7 176.4(6) . . . . ?
O2' C6 N3 Co -163(4) . . . . ?
O2 C6 N3 Co 168(3) . . . . ?
C5 C6 N3 Co -5.2(9) . . . . ?
N4 C7 N3 C6 93.9(8) . . . . ?
S3 C7 N3 C6 -87.9(7) . . . . ?
N4 C7 N3 Co -84.4(7) . . . . ?
S3 C7 N3 Co 93.8(5) . . . . ?
N3 C7 N4 C8 -179.1(6) . . . . ?
S3 C7 N4 C8 2.7(9) . . . . ?
C9 C8 N4 C7 12(3) . . . . ?
C9' C8 N4 C7 -18.3(13) . . . . ?
N1 C11 N5 C12 -176.0(6) . . . . ?
S1 C11 N5 C12 -1.7(8) . . . . ?
N1 C11 N5 Zn1 -1.9(9) . . . . ?
S1 C11 N5 Zn1 172.5(3) . . . . ?
C13 C12 N5 C11 -5.7(10) . . . . ?
C13 C12 N5 Zn1 179.8(6) . . . . ?
O4 C23 N6 C24 -3.0(10) . . . . ?
C14 C23 N6 C24 176.7(6) . . . . ?
O4 C23 N6 Co -179.3(6) . . . . ?
C14 C23 N6 Co 0.4(7) . . . . ?
N10 C24 N6 C23 95.2(9) . . . . ?
S4 C24 N6 C23 -84.7(6) . . . . ?
N10 C24 N6 Co -88.9(8) . . . . ?
S4 C24 N6 Co 91.3(6) . . . . ?
C17 C18 N7 C14 -0.9(9) . . . . ?
C19 C18 N7 C14 177.7(5) . . . . ?
C17 C18 N7 Co -176.9(5) . . . . ?
C19 C18 N7 Co 1.7(7) . . . . ?
C15 C14 N7 C18 2.1(10) . . . . ?
C23 C14 N7 C18 -173.2(5) . . . . ?
C15 C14 N7 Co 178.1(6) . . . . ?
C23 C14 N7 Co 2.9(7) . . . . ?
O3 C19 N8 C20 -4.5(10) . . . . ?
C18 C19 N8 C20 172.9(5) . . . . ?
O3 C19 N8 Co 171.5(5) . . . . ?
C18 C19 N8 Co -11.2(6) . . . . ?
N9 C20 N8 C19 22.0(9) . . . . ?
S2 C20 N8 C19 -156.6(5) . . . . ?
N9 C20 N8 Co -153.3(5) . . . . ?
S2 C20 N8 Co 28.1(7) . . . . ?
N8 C20 N9 C21 -180.0(6) . . . . ?
S2 C20 N9 C21 -1.3(8) . . . . ?
N8 C20 N9 Zn2 -5.7(10) . . . . ?
S2 C20 N9 Zn2 173.0(3) . . . . ?
C22 C21 N9 C20 0.2(9) . . . . ?
C22 C21 N9 Zn2 -174.6(6) . . . . ?
N6 C24 N10 C25 178.9(7) . . . . ?
S4 C24 N10 C25 -1.2(10) . . . . ?
C26 C25 N10 C24 1.9(14) . . . . ?
N1 C10 O1 Zn1 -29.8(8) . . . . ?
C1 C10 O1 Zn1 152.3(4) . . . . ?
N8 C19 O3 Zn2 -26.4(9) . . . . ?
C18 C19 O3 Zn2 156.4(4) . . . . ?
N5 C11 S1 C13 6.7(6) . . . . ?
N1 C11 S1 C13 -178.4(5) . . . . ?
C12 C13 S1 C11 -9.1(7) . . . . ?
N9 C20 S2 C22 1.6(6) . . . . ?
N8 C20 S2 C22 -179.6(6) . . . . ?
C21 C22 S2 C20 -1.4(7) . . . . ?
N4 C7 S3 C9' 10.7(9) . . . . ?
N3 C7 S3 C9' -167.6(8) . . . . ?
N4 C7 S3 C9 -12.1(17) . . . . ?
N3 C7 S3 C9 169.6(17) . . . . ?
C8 C9' S3 C7 -19.1(11) . . . . ?
C8 C9' S3 C9 74(2) . . . . ?
C8 C9 S3 C7 16(3) . . . . ?
C8 C9 S3 C9' -71(2) . . . . ?
N10 C24 S4 C26 0.2(8) . . . . ?
N6 C24 S4 C26 -179.9(7) . . . . ?
C25 C26 S4 C24 0.9(10) . . . . ?
C5 N2 Co N3 -1.3(5) . . . . ?
C1 N2 Co N3 171.8(5) . . . . ?
C5 N2 Co N6 -94.1(6) . . . . ?
C1 N2 Co N6 78.9(5) . . . . ?
C5 N2 Co N1 176.5(6) . . . . ?
C1 N2 Co N1 -10.4(5) . . . . ?
C5 N2 Co N8 84.4(6) . . . . ?
C1 N2 Co N8 -102.5(5) . . . . ?
C18 N7 Co N3 81.6(5) . . . . ?
C14 N7 Co N3 -94.6(5) . . . . ?
C18 N7 Co N6 174.0(5) . . . . ?
C14 N7 Co N6 -2.1(5) . . . . ?
C18 N7 Co N1 -98.5(5) . . . . ?
C14 N7 Co N1 85.4(5) . . . . ?
C18 N7 Co N8 -6.1(4) . . . . ?
C14 N7 Co N8 177.8(5) . . . . ?
C6 N3 Co N2 3.7(5) . . . . ?
C7 N3 Co N2 -178.0(5) . . . . ?
C6 N3 Co N7 176.7(5) . . . . ?
C7 N3 Co N7 -5.0(5) . . . . ?
C6 N3 Co N6 95.9(5) . . . . ?
C7 N3 Co N6 -85.8(5) . . . . ?
C6 N3 Co N1 -3.2(9) . . . . ?
C7 N3 Co N1 175.1(5) . . . . ?
C6 N3 Co N8 -102.7(5) . . . . ?
C7 N3 Co N8 75.6(5) . . . . ?
C23 N6 Co N2 176.3(5) . . . . ?
C24 N6 Co N2 0.3(5) . . . . ?
C23 N6 Co N7 0.8(5) . . . . ?
C24 N6 Co N7 -175.1(5) . . . . ?
C23 N6 Co N3 95.6(5) . . . . ?
C24 N6 Co N3 -80.4(5) . . . . ?
C23 N6 Co N1 -102.7(5) . . . . ?
C24 N6 Co N1 81.3(5) . . . . ?
C23 N6 Co N8 0.6(9) . . . . ?
C24 N6 Co N8 -175.4(5) . . . . ?
C10 N1 Co N2 13.6(4) . . . . ?
C11 N1 Co N2 -169.6(5) . . . . ?
C10 N1 Co N7 -159.4(4) . . . . ?
C11 N1 Co N7 17.4(5) . . . . ?
C10 N1 Co N3 20.5(8) . . . . ?
C11 N1 Co N3 -162.7(6) . . . . ?
C10 N1 Co N6 -79.1(4) . . . . ?
C11 N1 Co N6 97.7(5) . . . . ?
C10 N1 Co N8 119.0(4) . . . . ?
C11 N1 Co N8 -64.2(5) . . . . ?
C19 N8 Co N2 -165.7(4) . . . . ?
C20 N8 Co N2 9.8(5) . . . . ?
C19 N8 Co N7 9.6(4) . . . . ?
C20 N8 Co N7 -174.9(5) . . . . ?
C19 N8 Co N3 -85.9(4) . . . . ?
C20 N8 Co N3 89.6(5) . . . . ?
C19 N8 Co N6 9.9(8) . . . . ?
C20 N8 Co N6 -174.6(6) . . . . ?
C19 N8 Co N1 112.4(4) . . . . ?
C20 N8 Co N1 -72.1(5) . . . . ?
C11 N5 Zn1 O1 -23.9(5) . . . . ?
C12 N5 Zn1 O1 149.8(6) . . . . ?
C11 N5 Zn1 O1 156.1(5) . . . 5_655 ?
C12 N5 Zn1 O1 -30.2(6) . . . 5_655 ?
C11 N5 Zn1 O2W -111.3(5) . . . . ?
C12 N5 Zn1 O2W 62.4(6) . . . . ?
C11 N5 Zn1 O2W 68.7(5) . . . 5_655 ?
C12 N5 Zn1 O2W -117.6(6) . . . 5_655 ?
C10 O1 Zn1 N5 38.9(5) . . . . ?
C10 O1 Zn1 N5 -141.1(5) . . . 5_655 ?
C10 O1 Zn1 O2W 129.5(5) . . . . ?
C10 O1 Zn1 O2W -50.5(5) . . . 5_655 ?
C20 N9 Zn2 O3 -15.2(6) . . . . ?
C21 N9 Zn2 O3 158.8(5) . . . . ?
C20 N9 Zn2 O3 164.8(6) . . . 7_655 ?
C21 N9 Zn2 O3 -21.2(5) . . . 7_655 ?
C20 N9 Zn2 O1W 76.8(6) . . . 7_655 ?
C21 N9 Zn2 O1W -109.2(5) . . . 7_655 ?
C20 N9 Zn2 O1W -103.2(6) . . . . ?
C21 N9 Zn2 O1W 70.8(5) . . . . ?
C19 O3 Zn2 N9 29.9(5) . . . . ?
C19 O3 Zn2 N9 -150.1(5) . . . 7_655 ?
C19 O3 Zn2 O1W -60.4(5) . . . 7_655 ?
C19 O3 Zn2 O1W 119.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.111
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.114 0.100 0.101 29 11 ' '
2 0.114 0.400 0.601 29 11 ' '
3 0.250 0.537 0.000 266 68 ' '
4 0.250 0.963 0.500 266 68 ' '
5 0.250 0.544 0.500 27 6 ' '
6 0.250 0.956 0.000 27 6 ' '
7 0.386 0.100 0.899 29 11 ' '
8 0.386 0.400 0.399 29 11 ' '
9 0.614 0.600 0.601 29 11 ' '
10 0.614 0.900 0.101 29 11 ' '
11 0.750 0.037 0.500 266 68 ' '
12 0.750 0.463 0.000 266 68 ' '
13 0.750 0.044 0.000 27 6 ' '
14 0.750 0.456 0.500 27 6 ' '
15 0.886 0.600 0.399 29 11 ' '
16 0.886 0.900 0.899 29 11 ' '
_platon_squeeze_details          
;
SQEEZE shows removal of molecules of water and 1-1.5 molecules
of DMF at various points in the unit cell.
;


