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

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

data_1-Co
_database_code_depnum_ccdc_archive 'CCDC 1528099'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H8 Co N6 O3'
_chemical_formula_sum            'C11 H8 Co N6 O3'
_chemical_formula_weight         331.16

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'

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

_cell_length_a                   21.9686(8)
_cell_length_b                   6.8017(3)
_cell_length_c                   20.0238(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2992.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    938
_cell_measurement_theta_min      3.1290
_cell_measurement_theta_max      28.4842

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4484
_exptl_absorpt_correction_T_max  0.8904
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3119
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1393
_reflns_number_gt                944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
omit -2 50
dfix 1.50 0.01 c8 o3
dfix 0.82 0.01 o2 h21
omit      2   2   2
omit     4   0   0
 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)+(0.1186P)²+5.6535P] 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         1393
_refine_ls_number_parameters     105
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1957
_refine_ls_wR_factor_gt          0.1785
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.94628(18) 0.7598(5) 0.9127(2) 0.0207(9) Uani 1 1 d . A 1
C2 C 0.94525(19) 0.7523(4) 0.9818(2) 0.0190(9) Uani 1 1 d . A 1
H2 H 0.9084 0.7501 1.0046 0.023 Uiso 1 1 calc R A 1
C3 C 1.0000 0.7479(6) 1.0168(3) 0.0193(12) Uani 1 2 d S . 1
C4 C 1.0000 0.7645(7) 0.8774(3) 0.0271(14) Uani 1 2 d S . 1
H4 H 1.0000 0.7706 0.8310 0.033 Uiso 1 2 calc SR . 1
C5 C 1.0000 0.7415(7) 1.0925(3) 0.0206(13) Uani 1 2 d S . 1
C6 C 0.85745(19) 0.6036(6) 0.8548(2) 0.0312(10) Uani 1 1 d . A 1
H6 H 0.8681 0.4731 0.8622 0.037 Uiso 1 1 calc R A 1
C7 C 0.85884(19) 0.9193(6) 0.8543(2) 0.0297(10) Uani 1 1 d . A 1
H7 H 0.8706 1.0491 0.8611 0.036 Uiso 1 1 calc R A 1
Co1 Co 0.75023(4) 1.01270(11) 0.7500 0.0226(4) Uani 1 2 d S . 1
N1 N 0.88933(16) 0.7606(4) 0.87681(18) 0.0246(9) Uani 1 1 d . A 1
N2 N 0.81031(15) 0.8637(5) 0.82157(16) 0.0275(9) Uani 1 1 d . A 1
N3 N 0.80957(15) 0.6608(5) 0.82156(17) 0.0280(8) Uani 1 1 d . . 1
O1 O 1.05078(15) 0.7382(4) 1.12041(16) 0.0342(8) Uani 1 1 d . B 1
O2 O 0.79726(19) 1.2627(6) 0.7500 0.0348(11) Uani 1 2 d SD . 1
H21 H 0.8342(6) 1.247(8) 0.7500 0.052 Uiso 1 2 d SD C 1


_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 C4 1.376(5) . ?
C1 C2 1.384(6) . ?
C1 N1 1.443(5) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9300 . ?
C3 C2 1.393(5) 11_755 ?
C3 C5 1.516(8) . ?
C4 C1 1.376(5) 11_755 ?
C4 H4 0.9300 . ?
C5 O1 1.248(4) . ?
C5 O1 1.248(4) 11_755 ?
C6 N3 1.304(5) . ?
C6 N1 1.351(5) . ?
C6 H6 0.9300 . ?
C7 N2 1.307(5) . ?
C7 N1 1.348(5) . ?
C7 H7 0.9300 . ?
Co1 O2 1.990(4) . ?
Co1 O2 1.995(4) 15_645 ?
Co1 N3 2.190(3) 8_656 ?
Co1 N3 2.190(3) 15_655 ?
Co1 N2 2.196(3) 10_557 ?
Co1 N2 2.196(3) . ?
N2 N3 1.380(5) . ?
N3 Co1 2.190(3) 15_645 ?
O2 Co1 1.995(4) 15_655 ?
O2 H21 0.819(10) . ?

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
C4 C1 C2 121.9(4) . . ?
C4 C1 N1 119.2(4) . . ?
C2 C1 N1 118.9(4) . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C2 119.4(5) . 11_755 ?
C2 C3 C5 120.3(3) . . ?
C2 C3 C5 120.3(3) 11_755 . ?
C1 C4 C1 118.1(5) 11_755 . ?
C1 C4 H4 121.0 11_755 . ?
C1 C4 H4 121.0 . . ?
O1 C5 O1 126.8(5) . 11_755 ?
O1 C5 C3 116.6(3) . . ?
O1 C5 C3 116.6(3) 11_755 . ?
N3 C6 N1 110.4(4) . . ?
N3 C6 H6 124.8 . . ?
N1 C6 H6 124.8 . . ?
N2 C7 N1 110.0(4) . . ?
N2 C7 H7 125.0 . . ?
N1 C7 H7 125.0 . . ?
O2 Co1 O2 179.75(13) . 15_645 ?
O2 Co1 N3 85.32(13) . 8_656 ?
O2 Co1 N3 94.49(14) 15_645 8_656 ?
O2 Co1 N3 85.32(13) . 15_655 ?
O2 Co1 N3 94.49(14) 15_645 15_655 ?
N3 Co1 N3 81.75(18) 8_656 15_655 ?
O2 Co1 N2 94.73(13) . 10_557 ?
O2 Co1 N2 85.46(13) 15_645 10_557 ?
N3 Co1 N2 98.39(13) 8_656 10_557 ?
N3 Co1 N2 179.86(13) 15_655 10_557 ?
O2 Co1 N2 94.73(13) . . ?
O2 Co1 N2 85.46(13) 15_645 . ?
N3 Co1 N2 179.86(13) 8_656 . ?
N3 Co1 N2 98.39(13) 15_655 . ?
N2 Co1 N2 81.47(18) 10_557 . ?
C7 N1 C6 105.4(3) . . ?
C7 N1 C1 126.9(3) . . ?
C6 N1 C1 127.5(3) . . ?
C7 N2 N3 107.4(3) . . ?
C7 N2 Co1 133.1(3) . . ?
N3 N2 Co1 117.0(2) . . ?
C6 N3 N2 106.8(3) . . ?
C6 N3 Co1 132.9(3) . 15_645 ?
N2 N3 Co1 117.9(2) . 15_645 ?
Co1 O2 Co1 117.2(2) . 15_655 ?
Co1 O2 H21 114(4) . . ?
Co1 O2 H21 129(4) 15_655 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.874
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.112
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-Co
_database_code_depnum_ccdc_archive 'CCDC 1528100'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 Co N12 O5, H2 O'
_chemical_formula_sum            'C22 H18 Co N12 O6'
_chemical_formula_weight         605.41

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.8418(4)
_cell_length_b                   7.0186(2)
_cell_length_c                   19.1189(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.871(2)
_cell_angle_gamma                90.00
_cell_volume                     2211.63(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3330
_cell_measurement_theta_min      2.8928
_cell_measurement_theta_max      28.9021

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8550
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9165
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3886
_reflns_number_gt                3149
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
omit -2 50
isor 0.01 o6
 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)+(0.0454P)²+1.8977P] 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         3886
_refine_ls_number_parameters     370
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.053
_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 0.28663(17) 0.5937(4) 0.06029(15) 0.0166(6) Uani 1 1 d . . .
C2 C 0.21527(16) 0.6554(4) 0.07807(15) 0.0178(6) Uani 1 1 d . . .
H2 H 0.2127 0.6739 0.1257 0.021 Uiso 1 1 calc R . .
C3 C 0.15044(17) 0.6688(4) -0.04747(15) 0.0197(7) Uani 1 1 d . . .
H3 H 0.1054 0.6943 -0.0833 0.024 Uiso 1 1 calc R . .
C4 C 0.22262(17) 0.6089(4) -0.06365(14) 0.0158(6) Uani 1 1 d . . .
C5 C 0.28988(17) 0.5668(4) -0.01104(15) 0.0169(6) Uani 1 1 d . . .
H5 H 0.3370 0.5209 -0.0233 0.020 Uiso 1 1 calc R . .
C6 C 0.0655(2) 0.8564(5) 0.10133(17) 0.0319(8) Uani 1 1 d . . .
H6 H 0.1078 0.8921 0.1383 0.038 Uiso 1 1 calc R . .
C7 C -0.00279(18) 0.7350(5) 0.00374(18) 0.0299(8) Uani 1 1 d . . .
H7 H -0.0164 0.6720 -0.0399 0.036 Uiso 1 1 calc R . .
C8 C 0.17510(17) 0.5773(5) -0.19809(15) 0.0216(7) Uani 1 1 d . . .
H8 H 0.1200 0.5591 -0.1999 0.026 Uiso 1 1 calc R . .
C9 C 0.30235(17) 0.6235(4) -0.15893(15) 0.0198(7) Uani 1 1 d . . .
H9 H 0.3524 0.6443 -0.1287 0.024 Uiso 1 1 calc R . .
C10 C 0.36235(17) 0.5593(4) 0.11714(15) 0.0173(6) Uani 1 1 d . . .
C11 C 0.63681(17) 0.8430(4) 0.16633(15) 0.0156(6) Uani 1 1 d . . .
C12 C 0.63267(17) 0.8717(4) 0.09366(15) 0.0178(6) Uani 1 1 d . . .
H12 H 0.5829 0.8708 0.0618 0.021 Uiso 1 1 calc R . .
C13 C 0.70385(17) 0.9017(4) 0.06940(14) 0.0155(6) Uani 1 1 d . . .
C14 C 0.77874(17) 0.9113(4) 0.11650(15) 0.0174(6) Uani 1 1 d . . .
H14 H 0.8262 0.9316 0.0998 0.021 Uiso 1 1 calc R . .
C15 C 0.78080(17) 0.8899(4) 0.18923(15) 0.0170(6) Uani 1 1 d . . .
C16 C 0.71096(17) 0.8519(4) 0.21403(15) 0.0190(7) Uani 1 1 d . . .
H16 H 0.7136 0.8325 0.2626 0.023 Uiso 1 1 calc R . .
C17 C 0.64134(16) 0.9870(4) -0.05802(14) 0.0168(6) Uani 1 1 d . . .
H17 H 0.5923 1.0354 -0.0507 0.020 Uiso 1 1 calc R . .
C18 C 0.75981(17) 0.8602(4) -0.04116(15) 0.0198(7) Uani 1 1 d . . .
H18 H 0.8089 0.8052 -0.0193 0.024 Uiso 1 1 calc R . .
C19 C 0.92634(17) 0.9904(5) 0.23236(16) 0.0290(8) Uani 1 1 d . . .
H19 H 0.9336 1.0522 0.1911 0.035 Uiso 1 1 calc R . .
C20 C 0.8739(2) 0.8352(6) 0.30745(17) 0.0352(9) Uani 1 1 d . . .
H20 H 0.8375 0.7677 0.3286 0.042 Uiso 1 1 calc R . .
C21 C 0.56258(16) 0.7925(4) 0.19524(14) 0.0150(6) Uani 1 1 d . . .
C33 C 0.14738(16) 0.6896(4) 0.02434(15) 0.0175(6) Uani 1 1 d . . .
Co1 Co 0.39331(2) 0.89170(6) 0.218491(19) 0.01404(13) Uani 1 1 d . . .
N1 N 0.07434(14) 0.7544(4) 0.04246(12) 0.0212(6) Uani 1 1 d . . .
N2 N -0.01058(17) 0.8964(5) 0.09825(15) 0.0417(8) Uani 1 1 d . . .
N3 N -0.05470(16) 0.8162(5) 0.03584(15) 0.0390(8) Uani 1 1 d . . .
N4 N 0.23189(14) 0.6006(4) -0.13685(12) 0.0170(5) Uani 1 1 d . . .
N5 N 0.20825(14) 0.5838(4) -0.25384(13) 0.0238(6) Uani 1 1 d . . .
N6 N 0.29109(14) 0.6127(4) -0.22819(12) 0.0177(5) Uani 1 1 d . . .
N7 N 0.70163(14) 0.9180(3) -0.00566(12) 0.0163(5) Uani 1 1 d . . .
N8 N 0.66194(13) 0.9756(3) -0.11998(12) 0.0160(5) Uani 1 1 d . . .
N9 N 0.73807(14) 0.8915(4) -0.10907(13) 0.0215(6) Uani 1 1 d . . .
N10 N 0.85634(14) 0.9028(4) 0.23959(12) 0.0199(6) Uani 1 1 d . . .
N11 N 0.98175(16) 0.9767(5) 0.29043(15) 0.0358(7) Uani 1 1 d . . .
N12 N 0.94732(18) 0.8760(5) 0.33923(15) 0.0410(8) Uani 1 1 d . . .
O1 O 0.36232(12) 0.6206(3) 0.17902(10) 0.0198(5) Uani 1 1 d . . .
O2 O 0.41904(13) 0.4738(4) 0.09805(11) 0.0343(6) Uani 1 1 d . . .
O3 O 0.49947(11) 0.8909(3) 0.17361(10) 0.0180(4) Uani 1 1 d . . .
O4 O 0.56922(12) 0.6593(3) 0.23904(10) 0.0215(5) Uani 1 1 d . . .
O5 O 0.45695(11) 0.7871(3) 0.31789(10) 0.0192(5) Uani 1 1 d . . .
H51 H 0.4734 0.6738 0.3142 0.029 Uiso 1 1 d R . .
H52 H 0.4973 0.8569 0.3357 0.029 Uiso 1 1 d R . .
O6 O 0.5266(3) 0.2959(9) 0.0157(3) 0.144(2) Uani 1 1 d U . .
H61 H 0.5177 0.3649 -0.0216 0.217 Uiso 1 1 d R . .
H62 H 0.5120 0.3587 0.0490 0.217 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(4) . ?
C1 C5 1.389(4) . ?
C1 C10 1.515(4) . ?
C2 C33 1.392(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(4) . ?
C3 C33 1.392(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 N4 1.441(3) . ?
C5 H5 0.9300 . ?
C6 N2 1.301(4) . ?
C6 N1 1.368(4) . ?
C6 H6 0.9300 . ?
C7 N3 1.298(4) . ?
C7 N1 1.363(4) . ?
C7 H7 0.9300 . ?
C8 N5 1.302(4) . ?
C8 N4 1.361(4) . ?
C8 H8 0.9300 . ?
C9 N6 1.301(4) . ?
C9 N4 1.349(4) . ?
C9 H9 0.9300 . ?
C10 O2 1.244(3) . ?
C10 O1 1.259(3) . ?
C11 C16 1.388(4) . ?
C11 C12 1.391(4) . ?
C11 C21 1.509(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(4) . ?
C13 N7 1.432(3) . ?
C14 C15 1.392(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(4) . ?
C15 N10 1.432(4) . ?
C16 H16 0.9300 . ?
C17 N8 1.304(4) . ?
C17 N7 1.360(3) . ?
C17 H17 0.9300 . ?
C18 N9 1.293(4) . ?
C18 N7 1.364(4) . ?
C18 H18 0.9300 . ?
C19 N11 1.299(4) . ?
C19 N10 1.362(4) . ?
C19 H19 0.9300 . ?
C20 N12 1.293(4) . ?
C20 N10 1.356(4) . ?
C20 H20 0.9300 . ?
C21 O4 1.244(3) . ?
C21 O3 1.264(3) . ?
C33 N1 1.419(4) . ?
Co1 O1 2.074(2) . ?
Co1 O4 2.092(2) 2_655 ?
Co1 O5 2.1121(19) . ?
Co1 N8 2.135(2) 3_675 ?
Co1 O3 2.1363(18) . ?
Co1 N6 2.174(2) 4_576 ?
N2 N3 1.389(4) . ?
N5 N6 1.395(3) . ?
N6 Co1 2.174(2) 4_575 ?
N8 N9 1.387(3) . ?
N8 Co1 2.135(2) 3_675 ?
N11 N12 1.388(4) . ?
O4 Co1 2.092(2) 2_645 ?
O5 H51 0.8500 . ?
O5 H52 0.8501 . ?
O6 H61 0.8500 . ?
O6 H62 0.8499 . ?

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
C2 C1 C5 119.7(3) . . ?
C2 C1 C10 121.3(2) . . ?
C5 C1 C10 119.0(2) . . ?
C1 C2 C33 119.7(3) . . ?
C1 C2 H2 120.1 . . ?
C33 C2 H2 120.1 . . ?
C4 C3 C33 117.8(3) . . ?
C4 C3 H3 121.1 . . ?
C33 C3 H3 121.1 . . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 N4 120.4(2) . . ?
C5 C4 N4 117.5(2) . . ?
C4 C5 C1 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C1 C5 H5 120.2 . . ?
N2 C6 N1 110.4(3) . . ?
N2 C6 H6 124.8 . . ?
N1 C6 H6 124.8 . . ?
N3 C7 N1 111.0(3) . . ?
N3 C7 H7 124.5 . . ?
N1 C7 H7 124.5 . . ?
N5 C8 N4 110.9(3) . . ?
N5 C8 H8 124.6 . . ?
N4 C8 H8 124.6 . . ?
N6 C9 N4 111.0(2) . . ?
N6 C9 H9 124.5 . . ?
N4 C9 H9 124.5 . . ?
O2 C10 O1 126.1(3) . . ?
O2 C10 C1 116.7(2) . . ?
O1 C10 C1 117.2(2) . . ?
C16 C11 C12 120.2(3) . . ?
C16 C11 C21 118.1(2) . . ?
C12 C11 C21 121.6(2) . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 N7 120.0(2) . . ?
C14 C13 N7 118.5(2) . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 N10 118.9(2) . . ?
C14 C15 N10 120.1(2) . . ?
C15 C16 C11 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
N8 C17 N7 110.4(2) . . ?
N8 C17 H17 124.8 . . ?
N7 C17 H17 124.8 . . ?
N9 C18 N7 111.4(2) . . ?
N9 C18 H18 124.3 . . ?
N7 C18 H18 124.3 . . ?
N11 C19 N10 111.4(3) . . ?
N11 C19 H19 124.3 . . ?
N10 C19 H19 124.3 . . ?
N12 C20 N10 111.8(3) . . ?
N12 C20 H20 124.1 . . ?
N10 C20 H20 124.1 . . ?
O4 C21 O3 125.7(3) . . ?
O4 C21 C11 117.1(2) . . ?
O3 C21 C11 117.1(2) . . ?
C2 C33 C3 121.2(3) . . ?
C2 C33 N1 119.8(2) . . ?
C3 C33 N1 119.0(2) . . ?
O1 Co1 O4 176.88(8) . 2_655 ?
O1 Co1 O5 92.96(8) . . ?
O4 Co1 O5 84.61(8) 2_655 . ?
O1 Co1 N8 92.75(9) . 3_675 ?
O4 Co1 N8 89.57(9) 2_655 3_675 ?
O5 Co1 N8 173.51(9) . 3_675 ?
O1 Co1 O3 91.16(8) . . ?
O4 Co1 O3 87.00(8) 2_655 . ?
O5 Co1 O3 92.80(7) . . ?
N8 Co1 O3 84.02(8) 3_675 . ?
O1 Co1 N6 89.61(9) . 4_576 ?
O4 Co1 N6 92.04(8) 2_655 4_576 ?
O5 Co1 N6 82.95(8) . 4_576 ?
N8 Co1 N6 100.16(9) 3_675 4_576 ?
O3 Co1 N6 175.72(8) . 4_576 ?
C7 N1 C6 104.2(3) . . ?
C7 N1 C33 127.8(3) . . ?
C6 N1 C33 128.0(3) . . ?
C6 N2 N3 107.4(3) . . ?
C7 N3 N2 106.9(3) . . ?
C9 N4 C8 104.7(2) . . ?
C9 N4 C4 125.3(2) . . ?
C8 N4 C4 130.0(2) . . ?
C8 N5 N6 106.5(2) . . ?
C9 N6 N5 107.0(2) . . ?
C9 N6 Co1 120.96(18) . 4_575 ?
N5 N6 Co1 131.62(18) . 4_575 ?
C17 N7 C18 104.1(2) . . ?
C17 N7 C13 128.9(2) . . ?
C18 N7 C13 127.0(2) . . ?
C17 N8 N9 107.4(2) . . ?
C17 N8 Co1 128.7(2) . 3_675 ?
N9 N8 Co1 122.66(17) . 3_675 ?
C18 N9 N8 106.6(2) . . ?
C20 N10 C19 103.4(2) . . ?
C20 N10 C15 127.6(3) . . ?
C19 N10 C15 128.9(2) . . ?
C19 N11 N12 106.6(3) . . ?
C20 N12 N11 106.8(3) . . ?
C10 O1 Co1 127.35(19) . . ?
C21 O3 Co1 125.95(18) . . ?
C21 O4 Co1 156.04(18) . 2_645 ?
Co1 O5 H51 111.4 . . ?
Co1 O5 H52 112.1 . . ?
H51 O5 H52 109.0 . . ?
H61 O6 H62 107.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H51 O3 0.85 2.04 2.872(3) 166.1 2_645
O5 H51 O4 0.85 2.37 2.797(3) 111.3 .
O5 H52 O2 0.85 1.88 2.698(3) 161.5 2_655
O6 H61 O2 0.85 2.28 3.000(6) 142.9 3_665
O6 H61 O6 0.85 2.50 3.025(12) 120.5 3_665
O6 H62 O2 0.85 2.14 2.914(5) 150.7 .
O6 H62 O5 0.85 2.54 3.136(5) 127.9 2_645

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.670
_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_4-Co
_database_code_depnum_ccdc_archive 'CCDC 1528102'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H7 Cl Co N6 O2, 2(O0.50 H)'
_chemical_formula_sum            'C11 H9 Cl Co N6 O3'
_chemical_formula_weight         367.62

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m m a'
_symmetry_space_group_name_Hall  '-P 2a 2a'

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

_cell_length_a                   7.1293(14)
_cell_length_b                   11.442(2)
_cell_length_c                   8.2387(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     672.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5392
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             370
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_T_max  0.7497
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5072
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         24.97
_reflns_number_total             680
_reflns_number_gt                625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
OMIT  -2.00  50.00
isor 0.01 o2
 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)+(0.0469P)²+0.6962P] 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         680
_refine_ls_number_parameters     68
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
O2 O 0.5000 0.8873(18) 0.0000 0.215(9) Uani 0.50 2 d SPU . .
Co1 Co 0.5000 1.0000 0.5000 0.0158(2) Uani 1 4 d S . .
Cl1 Cl 0.2500 1.0000 0.71024(14) 0.0275(3) Uani 1 4 d S . .
O1 O 0.2500 0.5979(2) -0.3346(3) 0.0312(6) Uani 1 2 d S . .
N1 N 0.2500 0.7114(2) 0.2601(3) 0.0185(6) Uani 1 2 d S . .
N2 N 0.3470(2) 0.86818(16) 0.3821(2) 0.0207(4) Uani 1 1 d . . .
C1 C 0.2500 0.6021(3) 0.1736(4) 0.0178(7) Uani 1 2 d S . .
C2 C 0.2500 0.6042(3) 0.0050(4) 0.0203(7) Uani 1 2 d S . .
H2 H 0.2500 0.6752 -0.0499 0.024 Uiso 1 2 calc SR . .
C3 C 0.2500 0.5000 -0.0816(5) 0.0180(9) Uani 1 4 d S . .
C4 C 0.2500 0.5000 0.2617(6) 0.0216(10) Uani 1 4 d S . .
H4 H 0.2500 0.5000 0.3746 0.026 Uiso 1 4 calc SR . .
C5 C 0.4010(3) 0.7730(2) 0.3092(3) 0.0245(5) Uani 1 1 d . . .
H5 H 0.5251 0.7508 0.2934 0.029 Uiso 1 1 calc R . .
C6 C 0.2500 0.5000 -0.2677(6) 0.0223(10) Uani 1 4 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.0996(18) . ?
Co1 N2 2.0996(18) 5_676 ?
Co1 N2 2.0996(18) 8_575 ?
Co1 N2 2.0996(18) 4_656 ?
Co1 Cl1 2.4854(9) 5_676 ?
Co1 Cl1 2.4854(9) . ?
Cl1 Co1 2.4854(9) 2_575 ?
O1 C6 1.249(3) . ?
N1 C5 1.349(3) . ?
N1 C5 1.349(3) 7_655 ?
N1 C1 1.439(4) . ?
N2 C5 1.302(3) . ?
N2 N2 1.383(4) 7_655 ?
C1 C4 1.375(4) . ?
C1 C2 1.389(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9300 . ?
C3 C2 1.389(4) 2_565 ?
C3 C6 1.533(6) . ?
C4 C1 1.375(4) 2_565 ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 O1 1.249(3) 2_565 ?

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 Co1 N2 180.0 . 5_676 ?
N2 Co1 N2 91.84(10) . 8_575 ?
N2 Co1 N2 88.16(10) 5_676 8_575 ?
N2 Co1 N2 88.16(10) . 4_656 ?
N2 Co1 N2 91.84(10) 5_676 4_656 ?
N2 Co1 N2 180.0 8_575 4_656 ?
N2 Co1 Cl1 92.87(5) . 5_676 ?
N2 Co1 Cl1 87.13(5) 5_676 5_676 ?
N2 Co1 Cl1 92.87(5) 8_575 5_676 ?
N2 Co1 Cl1 87.13(5) 4_656 5_676 ?
N2 Co1 Cl1 87.13(5) . . ?
N2 Co1 Cl1 92.87(5) 5_676 . ?
N2 Co1 Cl1 87.13(5) 8_575 . ?
N2 Co1 Cl1 92.87(5) 4_656 . ?
Cl1 Co1 Cl1 180.0 5_676 . ?
Co1 Cl1 Co1 91.64(4) 2_575 . ?
C5 N1 C5 105.9(3) . 7_655 ?
C5 N1 C1 127.05(13) . . ?
C5 N1 C1 127.05(13) 7_655 . ?
C5 N2 N2 107.19(13) . 7_655 ?
C5 N2 Co1 131.37(15) . . ?
N2 N2 Co1 121.30(5) 7_655 . ?
C4 C1 C2 122.9(3) . . ?
C4 C1 N1 118.5(3) . . ?
C2 C1 N1 118.7(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C2 118.2(4) . 2_565 ?
C2 C3 C6 120.9(2) . . ?
C2 C3 C6 120.9(2) 2_565 . ?
C1 C4 C1 116.3(4) . 2_565 ?
C1 C4 H4 121.9 . . ?
C1 C4 H4 121.9 2_565 . ?
N2 C5 N1 109.9(2) . . ?
N2 C5 H5 125.1 . . ?
N1 C5 H5 125.1 . . ?
O1 C6 O1 127.6(4) 2_565 . ?
O1 C6 C3 116.2(2) 2_565 . ?
O1 C6 C3 116.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_5-Co
_database_code_depnum_ccdc_archive 'CCDC 1528103'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Co2 (H2 O) (O4 S) (C11 H7 N6 O2)2], 2H2 O'
_chemical_formula_sum            'C22 H20 Co2 N12 O11 S'
_chemical_formula_weight         778.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 m m 2'

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

_cell_length_a                   6.9023(2)
_cell_length_b                   11.6321(4)
_cell_length_c                   8.0322(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     644.89(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    951
_cell_measurement_theta_min      3.4240
_cell_measurement_theta_max      27.0620

_exptl_crystal_description       prism
_exptl_crystal_colour            reddish-brown
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             394
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7209
_exptl_absorpt_correction_T_max  0.8218
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2014)'

_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1826
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.51
_reflns_number_total             1114
_reflns_number_gt                1031
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0359P)²+0.2577P] 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_abs_structure_details 'Flack parameter from 246 Friedel pairs'
_refine_ls_abs_structure_Flack   0.32(4)
_refine_ls_number_reflns         1114
_refine_ls_number_parameters     149
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.74455(10) 0.5000 0.49998(16) 0.0112(2) Uani 0.976(4) 2 d SP . .
S1 S 0.5000 0.5000 0.1435(3) 0.0197(5) Uani 1 4 d SD . .
O1 O 1.0000 1.0971(4) -0.3297(6) 0.0248(11) Uani 1 2 d S . .
O2 O 0.5000 -0.0967(4) 1.3529(6) 0.0262(11) Uani 1 2 d S . .
O3 O 0.5000 0.5000 0.3332(6) 0.0206(14) Uani 1 4 d SD . 1
O4 O 0.4178(17) 0.3867(9) 0.0949(15) 0.0357(17) Uani 0.25 1 d PD . 1
O5 O 0.7038(9) 0.5000 0.0913(10) 0.0357(17) Uani 0.50 2 d SPD . 1
O6 O 0.3885(16) 0.5929(10) 0.0800(14) 0.0357(17) Uani 0.25 1 d PD . 1
O1w O 1.0000 0.5000 0.6744(7) 0.0156(13) Uani 1 4 d S . .
H1w H 1.0000 0.4412 0.7350 0.023 Uiso 1 2 d SR . .
O2w O 1.0000 0.3707(4) 0.9466(6) 0.0402(13) Uani 1 2 d S . .
H2w H 0.9015 0.4043 0.9840 0.060 Uiso 1 1 d R . .
N1 N 0.8988(4) 0.6329(3) 0.3884(5) 0.0162(8) Uani 1 1 d . . .
N2 N 1.0000 0.7912(4) 0.2773(6) 0.0131(10) Uani 1 2 d S . .
N3 N 0.5989(4) 0.3693(3) 0.6342(5) 0.0154(8) Uani 1 1 d . . .
N4 N 0.5000 0.2096(4) 0.7478(6) 0.0142(10) Uani 1 2 d S . .
C1 C 0.8452(5) 0.7299(3) 0.3232(5) 0.0189(10) Uani 1 1 d . . .
H1 H 0.7173 0.7534 0.3102 0.023 Uiso 1 1 calc R . .
C2 C 1.0000 1.0000 0.2827(12) 0.013(2) Uani 1 4 d S . .
H2 H 1.0000 1.0000 0.3984 0.016 Uiso 1 4 calc SR . .
C3 C 1.0000 0.9006(5) 0.1909(7) 0.0128(13) Uani 1 2 d S . .
C4 C 1.0000 0.8981(5) 0.0173(8) 0.0151(14) Uani 1 2 d S . .
H4 H 1.0000 0.8280 -0.0385 0.018 Uiso 1 2 calc SR . .
C5 C 1.0000 1.0000 -0.0720(10) 0.0131(18) Uani 1 4 d S . .
C6 C 1.0000 1.0000 -0.2572(13) 0.015(2) Uani 1 4 d S . .
C7 C 0.6551(6) 0.2722(4) 0.7031(6) 0.0206(10) Uani 1 1 d . . .
H7 H 0.7834 0.2502 0.7186 0.025 Uiso 1 1 calc R . .
C8 C 0.5000 0.0000 0.7448(12) 0.015(2) Uani 1 4 d S . .
H8 H 0.5000 0.0000 0.6291 0.018 Uiso 1 4 calc SR . .
C9 C 0.5000 0.1009(4) 0.8372(8) 0.0130(12) Uani 1 2 d S . .
C10 C 0.5000 0.1025(5) 1.0056(9) 0.0141(11) Uani 1 2 d S . .
H10 H 0.5000 0.1723 1.0619 0.017 Uiso 1 2 calc SR . .
C11 C 0.5000 0.0000 1.0950(11) 0.016(2) Uani 1 4 d S . .
C12 C 0.5000 0.0000 1.2870(13) 0.015(2) Uani 1 4 d S . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.155(3) . ?
Co1 O1w 2.252(4) . ?
Co1 N1 2.080(3) . ?
Co1 N1 2.080(3) 4_565 ?
Co1 N3 2.118(3) . ?
Co1 N3 2.118(3) 4_565 ?
S1 O6 1.421(7) . ?
S1 O5 1.468(6) . ?
S1 O4 1.487(7) . ?
S1 O3 1.523(5) . ?
O1 C6 1.271(6) . ?
O2 C12 1.243(6) . ?
O3 Co1 2.155(3) 2_665 ?
O4 O6 0.33(3) 4_565 ?
O4 O4 1.13(2) 3_655 ?
O4 O6 1.363(13) 2_665 ?
O4 O5 1.563(14) 2_665 ?
O5 O6 1.257(14) 2_665 ?
O5 O6 1.257(14) 3_655 ?
O5 O4 1.563(14) 3_655 ?
O5 O4 1.563(14) 2_665 ?
O6 O4 0.33(3) 4_565 ?
O6 O5 1.257(14) 2_665 ?
O6 O4 1.363(13) 2_665 ?
O6 O6 1.54(2) 3_655 ?
O1w Co1 2.252(4) 2_765 ?
O1w H1w 0.8401 . ?
O2w H2w 0.8400 . ?
N1 C1 1.298(5) . ?
N1 N1 1.397(6) 3_755 ?
N2 C1 1.336(4) 3_755 ?
N2 C1 1.336(4) . ?
N2 C3 1.450(7) . ?
N3 C7 1.316(5) . ?
N3 N3 1.365(6) 3_655 ?
N4 C7 1.344(5) 3_655 ?
N4 C7 1.344(5) . ?
N4 C9 1.453(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(8) 2_775 ?
C2 C3 1.371(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(9) . ?
C4 C5 1.386(7) . ?
C4 H4 0.9300 . ?
C5 C4 1.386(7) 2_775 ?
C5 C6 1.487(14) . ?
C6 O1 1.271(6) 2_775 ?
C7 H7 0.9300 . ?
C8 C9 1.389(7) 2_655 ?
C8 C9 1.389(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.352(10) . ?
C10 C11 1.391(7) . ?
C10 H10 0.9300 . ?
C11 C10 1.391(7) 2_655 ?
C11 C12 1.542(14) . ?
C12 O2 1.243(6) 2_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
N1 Co1 N1 96.02(19) 4_565 . ?
N1 Co1 N3 85.92(11) 4_565 . ?
N1 Co1 N3 174.82(18) . . ?
N1 Co1 N3 174.82(18) 4_565 4_565 ?
N1 Co1 N3 85.92(11) . 4_565 ?
N3 Co1 N3 91.75(18) . 4_565 ?
N1 Co1 O3 97.65(12) 4_565 . ?
N1 Co1 O3 97.65(12) . . ?
N3 Co1 O3 86.82(12) . . ?
N3 Co1 O3 86.82(12) 4_565 . ?
N1 Co1 O1w 82.37(12) 4_565 . ?
N1 Co1 O1w 82.37(12) . . ?
N3 Co1 O1w 93.15(13) . . ?
N3 Co1 O1w 93.15(13) 4_565 . ?
O3 Co1 O1w 179.97(19) . . ?
O6 S1 O5 114.6(5) . . ?
O6 S1 O4 111.9(5) . . ?
O5 S1 O4 106.9(5) . . ?
O6 S1 O3 111.1(5) . . ?
O5 S1 O3 106.6(3) . . ?
O4 S1 O3 105.2(5) . . ?
S1 O3 Co1 128.44(10) . . ?
Co1 O1w Co1 103.1(2) 2_765 . ?
Co1 O1w H1w 111.1 2_765 . ?
Co1 O1w H1w 111.1 . . ?
C1 N1 N1 106.6(2) . 3_755 ?
C1 N1 Co1 132.4(3) . . ?
N1 N1 Co1 120.79(9) 3_755 . ?
C1 N2 C1 106.2(4) 3_755 . ?
C1 N2 C3 126.9(2) 3_755 . ?
C1 N2 C3 126.9(2) . . ?
C7 N3 N3 107.2(2) . 3_655 ?
C7 N3 Co1 133.6(3) . . ?
N3 N3 Co1 118.35(9) 3_655 . ?
C7 N4 C7 105.6(5) 3_655 . ?
C7 N4 C9 127.1(2) 3_655 . ?
C7 N4 C9 127.1(2) . . ?
N1 C1 N2 110.3(3) . . ?
N1 C1 H1 124.9 . . ?
N2 C1 H1 124.9 . . ?
C3 C2 C3 115.0(9) 2_775 . ?
C3 C2 H2 122.5 2_775 . ?
C3 C2 H2 122.5 . . ?
C2 C3 C4 123.7(6) . . ?
C2 C3 N2 118.9(5) . . ?
C4 C3 N2 117.4(5) . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C4 117.6(8) 2_775 . ?
C4 C5 C6 121.2(4) 2_775 . ?
C4 C5 C6 121.2(4) . . ?
O1 C6 O1 125.4(9) . 2_775 ?
O1 C6 C5 117.3(5) . . ?
O1 C6 C5 117.3(5) 2_775 . ?
N3 C7 N4 110.0(4) . . ?
N3 C7 H7 125.0 . . ?
N4 C7 H7 125.0 . . ?
C9 C8 C9 115.4(9) 2_655 . ?
C9 C8 H8 122.3 2_655 . ?
C9 C8 H8 122.3 . . ?
C10 C9 C8 123.0(6) . . ?
C10 C9 N4 118.9(5) . . ?
C8 C9 N4 118.1(6) . . ?
C9 C10 C11 120.3(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C10 117.9(9) 2_655 . ?
C10 C11 C12 121.1(4) 2_655 . ?
C10 C11 C12 121.1(4) . . ?
O2 C12 O2 129.6(10) 2_655 . ?
O2 C12 C11 115.2(5) 2_655 . ?
O2 C12 C11 115.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 S1 O3 Co1 125.5(6) 4_565 . . . ?
O6 S1 O3 Co1 -54.5(6) 3_655 . . . ?
O6 S1 O3 Co1 54.5(6) 2_665 . . . ?
O6 S1 O3 Co1 -125.5(6) . . . . ?
O5 S1 O3 Co1 180.0 2_665 . . . ?
O5 S1 O3 Co1 0.0 . . . . ?
O4 S1 O3 Co1 113.3(5) . . . . ?
O4 S1 O3 Co1 -66.7(5) 2_665 . . . ?
O4 S1 O3 Co1 66.7(5) 3_655 . . . ?
O4 S1 O3 Co1 -113.3(5) 4_565 . . . ?
O6 S1 O3 Co1 -54.5(6) 4_565 . . 2_665 ?
O6 S1 O3 Co1 125.5(6) 3_655 . . 2_665 ?
O6 S1 O3 Co1 -125.5(6) 2_665 . . 2_665 ?
O6 S1 O3 Co1 54.5(6) . . . 2_665 ?
O5 S1 O3 Co1 0.0 2_665 . . 2_665 ?
O5 S1 O3 Co1 180.0 . . . 2_665 ?
O4 S1 O3 Co1 -66.7(5) . . . 2_665 ?
O4 S1 O3 Co1 113.3(5) 2_665 . . 2_665 ?
O4 S1 O3 Co1 -113.3(5) 3_655 . . 2_665 ?
O4 S1 O3 Co1 66.7(5) 4_565 . . 2_665 ?
N1 Co1 O3 Co1 131.42(10) 4_565 . . 2_665 ?
N1 Co1 O3 Co1 -131.42(10) . . . 2_665 ?
N3 Co1 O3 Co1 45.97(9) . . . 2_665 ?
N3 Co1 O3 Co1 -45.97(9) 4_565 . . 2_665 ?
N1 Co1 O1w Co1 48.58(10) 4_565 . . 2_765 ?
N1 Co1 O1w Co1 -48.58(10) . . . 2_765 ?
N3 Co1 O1w Co1 134.03(9) . . . 2_765 ?
N3 Co1 O1w Co1 -134.03(9) 4_565 . . 2_765 ?
O3 Co1 O1w Co1 180(100) . . . 2_765 ?
N1 Co1 N1 C1 138.2(3) 4_565 . . . ?
N3 Co1 N1 C1 -110.1(16) . . . . ?
N3 Co1 N1 C1 -46.6(4) 4_565 . . . ?
O3 Co1 N1 C1 39.6(4) . . . . ?
O1w Co1 N1 C1 -140.4(4) . . . . ?
N1 Co1 N1 N1 -48.55(17) 4_565 . . 3_755 ?
N3 Co1 N1 N1 63.2(16) . . . 3_755 ?
N3 Co1 N1 N1 126.63(10) 4_565 . . 3_755 ?
O3 Co1 N1 N1 -147.14(9) . . . 3_755 ?
O1w Co1 N1 N1 32.89(11) . . . 3_755 ?
N1 Co1 N3 C7 39.3(4) 4_565 . . . ?
N1 Co1 N3 C7 -72.9(17) . . . . ?
N3 Co1 N3 C7 -136.0(4) 4_565 . . . ?
O3 Co1 N3 C7 137.2(4) . . . . ?
O1w Co1 N3 C7 -42.8(4) . . . . ?
N1 Co1 N3 N3 -128.43(10) 4_565 . . 3_655 ?
N1 Co1 N3 N3 119.4(15) . . . 3_655 ?
N3 Co1 N3 N3 56.20(15) 4_565 . . 3_655 ?
O3 Co1 N3 N3 -30.52(9) . . . 3_655 ?
O1w Co1 N3 N3 149.46(10) . . . 3_655 ?
N1 N1 C1 N2 1.5(4) 3_755 . . . ?
Co1 N1 C1 N2 175.5(3) . . . . ?
C1 N2 C1 N1 -2.5(6) 3_755 . . . ?
C3 N2 C1 N1 175.9(5) . . . . ?
C3 C2 C3 C4 0.000(4) 2_775 . . . ?
C3 C2 C3 N2 180.000(3) 2_775 . . . ?
C1 N2 C3 C2 -91.0(5) 3_755 . . . ?
C1 N2 C3 C2 91.0(5) . . . . ?
C1 N2 C3 C4 89.0(5) 3_755 . . . ?
C1 N2 C3 C4 -89.0(5) . . . . ?
C2 C3 C4 C5 0.000(3) . . . . ?
N2 C3 C4 C5 180.000(2) . . . . ?
C3 C4 C5 C4 0.000(4) . . . 2_775 ?
C3 C4 C5 C6 180.000(3) . . . . ?
C4 C5 C6 O1 0.000(3) 2_775 . . . ?
C4 C5 C6 O1 180.000(2) . . . . ?
C4 C5 C6 O1 180.000(2) 2_775 . . 2_775 ?
C4 C5 C6 O1 0.000(3) . . . 2_775 ?
N3 N3 C7 N4 -0.1(4) 3_655 . . . ?
Co1 N3 C7 N4 -168.8(3) . . . . ?
C7 N4 C7 N3 0.1(7) 3_655 . . . ?
C9 N4 C7 N3 -175.6(5) . . . . ?
C9 C8 C9 C10 0.000(2) 2_655 . . . ?
C9 C8 C9 N4 180.000(1) 2_655 . . . ?
C7 N4 C9 C10 -87.5(5) 3_655 . . . ?
C7 N4 C9 C10 87.5(5) . . . . ?
C7 N4 C9 C8 92.5(5) 3_655 . . . ?
C7 N4 C9 C8 -92.5(5) . . . . ?
C8 C9 C10 C11 0.000(3) . . . . ?
N4 C9 C10 C11 180.000(2) . . . . ?
C9 C10 C11 C10 0.000(3) . . . 2_655 ?
C9 C10 C11 C12 180.000(3) . . . . ?
C10 C11 C12 O2 180.000(2) 2_655 . . 2_655 ?
C10 C11 C12 O2 0.000(3) . . . 2_655 ?
C10 C11 C12 O2 0.000(3) 2_655 . . . ?
C10 C11 C12 O2 180.000(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1w H1w O2w 0.84 1.89 2.654(6) 151 .
O2w H2w O5 0.84 1.96 2.792(6) 170 1_556
O2w H2w O6 0.84 2.14 2.919(10) 153 2_666

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_3-Co
_database_code_depnum_ccdc_archive 'CCDC 1528101'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H23 Co3 N18 O7, 3(N O3), 4(H2 O)'
_chemical_formula_sum            'C33 H31 Co3 N21 O20'
_chemical_formula_weight         1218.58

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   16.9247(4)
_cell_length_b                   17.5262(4)
_cell_length_c                   15.1234(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.431(2)
_cell_angle_gamma                90.00
_cell_volume                     4477.95(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3029
_cell_measurement_theta_min      3.1080
_cell_measurement_theta_max      29.0845

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2467
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7447
_exptl_absorpt_correction_T_max  0.7859
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8411
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3931
_reflns_number_gt                2767
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
OMIT  -2.00  50.00
ISOR 0.01 O6 O8 O11
 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)+(0.0799P)²+31.3746P] 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         3931
_refine_ls_number_parameters     352
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1673
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.053
_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 0.7112(3) 0.1494(3) 0.8415(3) 0.0142(11) Uani 1 1 d . . .
C2 C 0.6823(3) 0.2024(3) 0.8995(3) 0.0181(12) Uani 1 1 d . . .
H2 H 0.6918 0.2542 0.8922 0.022 Uiso 1 1 calc R . .
C3 C 0.6390(3) 0.1766(3) 0.9687(3) 0.0152(11) Uani 1 1 d . . .
C4 C 0.6274(3) 0.0991(3) 0.9808(3) 0.0187(12) Uani 1 1 d . . .
H4 H 0.5987 0.0815 1.0272 0.022 Uiso 1 1 calc R . .
C5 C 0.6592(3) 0.0486(3) 0.9226(3) 0.0168(11) Uani 1 1 d . . .
C6 C 0.7003(3) 0.0725(3) 0.8526(3) 0.0180(12) Uani 1 1 d . . .
H6 H 0.7203 0.0375 0.8135 0.022 Uiso 1 1 calc R . .
C7 C 0.6053(3) 0.2331(3) 1.0309(3) 0.0167(12) Uani 1 1 d . . .
C8 C 0.8277(3) 0.2012(3) 0.7644(3) 0.0199(12) Uani 1 1 d . . .
H8 H 0.8632 0.2050 0.8136 0.024 Uiso 1 1 calc R . .
C9 C 0.7223(3) 0.1792(3) 0.6818(3) 0.0191(12) Uani 1 1 d . . .
H9 H 0.6714 0.1643 0.6626 0.023 Uiso 1 1 calc R . .
C10 C 0.7077(4) -0.0804(3) 0.9686(4) 0.0236(13) Uani 1 1 d . . .
H10 H 0.7572 -0.0649 0.9922 0.028 Uiso 1 1 calc R . .
C11 C 0.5897(3) -0.0787(3) 0.9090(4) 0.0198(12) Uani 1 1 d . . .
H11 H 0.5415 -0.0617 0.8835 0.024 Uiso 1 1 calc R . .
C12 C 1.0000 0.0342(4) 0.7500 0.0141(15) Uani 1 2 d S . .
C13 C 1.0299(3) -0.0055(3) 0.6796(3) 0.0166(11) Uani 1 1 d . . .
H13 H 1.0491 0.0206 0.6317 0.020 Uiso 1 1 calc R . .
C14 C 1.0305(3) -0.0842(3) 0.6821(3) 0.0155(11) Uani 1 1 d . . .
C15 C 1.0000 -0.1250(4) 0.7500 0.0204(17) Uani 1 2 d S . .
H15 H 1.0000 -0.1781 0.7500 0.025 Uiso 1 2 calc SR . .
C16 C 1.0000 0.1199(4) 0.7500 0.0142(15) Uani 1 2 d S . .
C17 C 1.1356(3) -0.1609(3) 0.6168(3) 0.0186(12) Uani 1 1 d . . .
H17 H 1.1718 -0.1592 0.6656 0.022 Uiso 1 1 calc R . .
C18 C 1.0321(3) -0.1430(3) 0.5313(4) 0.0221(13) Uani 1 1 d . . .
H18 H 0.9828 -0.1258 0.5091 0.027 Uiso 1 1 calc R . .
Co1 Co 0.95306(4) 0.25049(4) 0.62785(4) 0.0122(2) Uani 1 1 d . . .
Co2 Co 1.2500 -0.2500 0.5000 0.0118(3) Uani 1 2 d S . .
N1 N 0.8435(2) 0.2197(3) 0.6835(3) 0.0161(10) Uani 1 1 d . . .
N2 N 0.7747(3) 0.2061(3) 0.6306(3) 0.0176(10) Uani 1 1 d . . .
N3 N 0.7519(3) 0.1757(3) 0.7662(3) 0.0169(10) Uani 1 1 d . . .
N4 N 0.6508(3) -0.0328(2) 0.9363(3) 0.0172(10) Uani 1 1 d . . .
N5 N 0.6843(2) -0.1511(2) 0.9623(3) 0.0168(10) Uani 1 1 d . . .
N6 N 0.6080(3) -0.1499(2) 0.9235(3) 0.0181(10) Uani 1 1 d . . .
N7 N 1.0657(3) -0.1260(2) 0.6123(3) 0.0154(10) Uani 1 1 d . . .
N8 N 1.1466(2) -0.1979(3) 0.5436(3) 0.0175(10) Uani 1 1 d . . .
N9 N 1.0791(3) -0.1868(2) 0.4889(3) 0.0171(10) Uani 1 1 d . . .
N10 N 0.7404(9) 0.4261(6) 0.8084(6) 0.105(4) Uani 1 1 d . . .
N11 N 0.5000 0.1593(9) 0.7500 0.209(17) Uani 1 2 d S . .
O1 O 1.0041(2) 0.1518(2) 0.6761(2) 0.0184(8) Uani 1 1 d . . .
O2 O 0.6292(2) 0.2994(2) 1.0312(3) 0.0280(10) Uani 1 1 d . . .
O3 O 0.5529(2) 0.2068(2) 1.0800(2) 0.0234(9) Uani 1 1 d . . .
O4 O 0.6758(7) 0.3935(7) 0.8300(7) 0.152(4) Uani 1 1 d . . .
O5 O 0.7769(7) 0.3896(7) 0.7646(7) 0.163(5) Uani 1 1 d . . .
O6 O 0.7582(5) 0.4841(4) 0.8420(5) 0.098(2) Uani 1 1 d U . .
O7 O 0.5381(6) 0.1992(6) 0.6901(12) 0.208(7) Uani 1 1 d . . .
O8 O 0.5000 0.0946(14) 0.7500 0.211(8) Uani 1 2 d SU . .
O9 O 1.0000 0.3161(3) 0.7500 0.0255(13) Uani 1 2 d S . .
H91 H 1.0340 0.3439 0.7262 0.038 Uiso 1 1 d R . .
O10 O 0.6406(4) 0.4611(3) 0.9949(5) 0.0779(19) Uani 1 1 d . . .
O11 O 0.9235(6) 0.4458(5) 0.7953(6) 0.130(3) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.371(7) . ?
C1 C2 1.386(7) . ?
C1 N3 1.443(6) . ?
C2 C3 1.389(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(7) . ?
C3 C7 1.503(7) . ?
C4 C5 1.381(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(7) . ?
C5 N4 1.449(7) . ?
C6 H6 0.9300 . ?
C7 O2 1.231(6) . ?
C7 O3 1.275(6) . ?
C8 N1 1.309(6) . ?
C8 N3 1.360(7) . ?
C8 H8 0.9300 . ?
C9 N2 1.301(7) . ?
C9 N3 1.345(7) . ?
C9 H9 0.9300 . ?
C10 N5 1.303(7) . ?
C10 N4 1.345(7) . ?
C10 H10 0.9300 . ?
C11 N6 1.302(7) . ?
C11 N4 1.355(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(6) 2_756 ?
C12 C13 1.392(6) . ?
C12 C16 1.503(9) . ?
C13 C14 1.380(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(6) . ?
C14 N7 1.443(6) . ?
C15 C14 1.377(6) 2_756 ?
C15 H15 0.9300 . ?
C16 O1 1.255(4) 2_756 ?
C16 O1 1.255(4) . ?
C17 N8 1.307(7) . ?
C17 N7 1.329(7) . ?
C17 H17 0.9300 . ?
C18 N9 1.301(7) . ?
C18 N7 1.353(7) . ?
C18 H18 0.9300 . ?
Co1 O3 2.021(4) 8 ?
Co1 O1 2.049(3) . ?
Co1 N9 2.133(4) 5_756 ?
Co1 N6 2.150(4) 4_656 ?
Co1 N1 2.150(4) . ?
Co1 O9 2.278(3) . ?
Co2 N8 2.114(4) . ?
Co2 N8 2.114(4) 7_746 ?
Co2 N5 2.119(4) 2_756 ?
Co2 N5 2.119(4) 8_545 ?
Co2 N2 2.137(4) 3_545 ?
Co2 N2 2.137(4) 5_756 ?
N1 N2 1.394(6) . ?
N2 Co2 2.137(4) 3_455 ?
N5 N6 1.387(6) . ?
N5 Co2 2.119(4) 2_756 ?
N6 Co1 2.150(4) 4_646 ?
N8 N9 1.382(6) . ?
N9 Co1 2.133(4) 5_756 ?
N10 O5 1.131(14) . ?
N10 O6 1.168(11) . ?
N10 O4 1.292(13) . ?
N11 O8 1.13(2) . ?
N11 O7 1.340(14) 2_656 ?
N11 O7 1.340(14) . ?
O3 Co1 2.021(4) 8_456 ?
O9 Co1 2.278(3) 2_756 ?
O9 H91 0.8501 . ?

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
C6 C1 C2 121.8(5) . . ?
C6 C1 N3 119.0(4) . . ?
C2 C1 N3 119.2(5) . . ?
C1 C2 C3 118.7(5) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 C7 120.1(5) . . ?
C2 C3 C7 119.6(5) . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 122.2(5) . . ?
C6 C5 N4 118.1(5) . . ?
C4 C5 N4 119.6(5) . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 H6 120.8 . . ?
C1 C6 H6 120.8 . . ?
O2 C7 O3 125.4(5) . . ?
O2 C7 C3 119.2(5) . . ?
O3 C7 C3 115.4(4) . . ?
N1 C8 N3 110.2(5) . . ?
N1 C8 H8 124.9 . . ?
N3 C8 H8 124.9 . . ?
N2 C9 N3 110.6(5) . . ?
N2 C9 H9 124.7 . . ?
N3 C9 H9 124.7 . . ?
N5 C10 N4 110.8(5) . . ?
N5 C10 H10 124.6 . . ?
N4 C10 H10 124.6 . . ?
N6 C11 N4 110.4(5) . . ?
N6 C11 H11 124.8 . . ?
N4 C11 H11 124.8 . . ?
C13 C12 C13 120.1(6) 2_756 . ?
C13 C12 C16 119.9(3) 2_756 . ?
C13 C12 C16 119.9(3) . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 122.6(5) . . ?
C15 C14 N7 118.1(5) . . ?
C13 C14 N7 119.3(4) . . ?
C14 C15 C14 117.4(7) 2_756 . ?
C14 C15 H15 121.3 2_756 . ?
C14 C15 H15 121.3 . . ?
O1 C16 O1 127.1(6) 2_756 . ?
O1 C16 C12 116.4(3) 2_756 . ?
O1 C16 C12 116.4(3) . . ?
N8 C17 N7 110.8(5) . . ?
N8 C17 H17 124.6 . . ?
N7 C17 H17 124.6 . . ?
N9 C18 N7 109.8(5) . . ?
N9 C18 H18 125.1 . . ?
N7 C18 H18 125.1 . . ?
O3 Co1 O1 95.54(15) 8 . ?
O3 Co1 N9 94.28(16) 8 5_756 ?
O1 Co1 N9 86.22(16) . 5_756 ?
O3 Co1 N6 87.92(16) 8 4_656 ?
O1 Co1 N6 176.16(16) . 4_656 ?
N9 Co1 N6 91.86(16) 5_756 4_656 ?
O3 Co1 N1 172.72(16) 8 . ?
O1 Co1 N1 90.21(16) . . ?
N9 Co1 N1 90.54(16) 5_756 . ?
N6 Co1 N1 86.47(17) 4_656 . ?
O3 Co1 O9 81.09(12) 8 . ?
O1 Co1 O9 91.05(15) . . ?
N9 Co1 O9 174.40(12) 5_756 . ?
N6 Co1 O9 91.14(16) 4_656 . ?
N1 Co1 O9 94.37(12) . . ?
N8 Co2 N8 180.0(2) . 7_746 ?
N8 Co2 N5 89.64(17) . 2_756 ?
N8 Co2 N5 90.36(17) 7_746 2_756 ?
N8 Co2 N5 90.36(17) . 8_545 ?
N8 Co2 N5 89.64(17) 7_746 8_545 ?
N5 Co2 N5 180.0(2) 2_756 8_545 ?
N8 Co2 N2 89.28(16) . 3_545 ?
N8 Co2 N2 90.72(16) 7_746 3_545 ?
N5 Co2 N2 88.58(17) 2_756 3_545 ?
N5 Co2 N2 91.42(17) 8_545 3_545 ?
N8 Co2 N2 90.72(16) . 5_756 ?
N8 Co2 N2 89.28(16) 7_746 5_756 ?
N5 Co2 N2 91.42(17) 2_756 5_756 ?
N5 Co2 N2 88.58(17) 8_545 5_756 ?
N2 Co2 N2 180.0 3_545 5_756 ?
C8 N1 N2 106.5(4) . . ?
C8 N1 Co1 131.1(4) . . ?
N2 N1 Co1 121.9(3) . . ?
C9 N2 N1 107.2(4) . . ?
C9 N2 Co2 125.3(4) . 3_455 ?
N1 N2 Co2 125.5(3) . 3_455 ?
C9 N3 C8 105.4(4) . . ?
C9 N3 C1 126.5(4) . . ?
C8 N3 C1 128.1(4) . . ?
C10 N4 C11 105.1(5) . . ?
C10 N4 C5 126.0(5) . . ?
C11 N4 C5 128.3(5) . . ?
C10 N5 N6 106.8(4) . . ?
C10 N5 Co2 127.3(4) . 2_756 ?
N6 N5 Co2 125.9(3) . 2_756 ?
C11 N6 N5 107.0(4) . . ?
C11 N6 Co1 127.8(4) . 4_646 ?
N5 N6 Co1 123.8(3) . 4_646 ?
C17 N7 C18 105.7(4) . . ?
C17 N7 C14 127.0(4) . . ?
C18 N7 C14 127.2(4) . . ?
C17 N8 N9 106.4(4) . . ?
C17 N8 Co2 129.8(4) . . ?
N9 N8 Co2 123.0(3) . . ?
C18 N9 N8 107.2(4) . . ?
C18 N9 Co1 125.7(4) . 5_756 ?
N8 N9 Co1 125.6(3) . 5_756 ?
O5 N10 O6 127.6(16) . . ?
O5 N10 O4 113.5(12) . . ?
O6 N10 O4 118.4(14) . . ?
O8 N11 O7 121.5(7) . 2_656 ?
O8 N11 O7 121.5(7) . . ?
O7 N11 O7 117.0(15) 2_656 . ?
C16 O1 Co1 130.4(3) . . ?
C7 O3 Co1 134.4(3) . 8_456 ?
Co1 O9 Co1 119.4(2) . 2_756 ?
Co1 O9 H91 99.1 . . ?
Co1 O9 H91 114.8 2_756 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.045
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.120
