# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1532027'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ain834
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Co4 F12 N4 O12'
_chemical_formula_sum            'C28 H20 Co4 F12 N4 O12'
_chemical_formula_weight         1068.20

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   22.0726(4)
_cell_length_b                   22.0726(4)
_cell_length_c                   22.0726(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10753.8(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.32

_exptl_crystal_description       pyramidal
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_F_000             6336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.948
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            53832
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.260
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1847
_reflns_number_gt                1803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+16.0965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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 x determined using 811 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.015(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1847
_refine_ls_number_parameters     164
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0451
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.126
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.62519(15) 0.34730(14) 0.21395(14) 0.0197(7) Uani 1 1 d . . . . .
C2 C 0.62433(18) 0.27914(16) 0.19838(17) 0.0314(8) Uani 1 1 d . . . . .
C3 C 0.46522(16) 0.40025(16) 0.24937(17) 0.0263(7) Uani 1 1 d . . . . .
H3 H 0.4876 0.3759 0.2218 0.032 Uiso 1 1 calc R U . . .
N1 N 0.49551(12) 0.43749(12) 0.28726(12) 0.0184(5) Uani 1 1 d . . . . .
O1 O 0.66742(9) 0.45306(9) 0.27925(9) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.59287(10) 0.36039(10) 0.25880(10) 0.0203(5) Uani 1 1 d . . . . .
O3 O 0.65825(10) 0.37865(9) 0.18027(10) 0.0199(5) Uani 1 1 d . . . . .
Co1 Co 0.58351(2) 0.44564(2) 0.28342(2) 0.01603(11) Uani 1 1 d . . . . .
F1 F 0.6456(5) 0.2658(5) 0.1469(5) 0.059(3) Uani 0.61(3) 1 d . . P A 1
F2 F 0.6566(4) 0.2492(3) 0.2418(4) 0.049(2) Uani 0.61(3) 1 d . . P A 1
F3 F 0.5696(3) 0.2548(5) 0.2049(5) 0.052(3) Uani 0.61(3) 1 d . . P A 1
F1A F 0.6750(9) 0.2535(7) 0.204(2) 0.114(11) Uani 0.39(3) 1 d . . P A 2
F3A F 0.6138(19) 0.2719(10) 0.1381(9) 0.114(9) Uani 0.39(3) 1 d . . P A 2
F2A F 0.5811(12) 0.2508(8) 0.2195(12) 0.108(7) Uani 0.39(3) 1 d . U P A 2
C5 C 0.37048(17) 0.43170(18) 0.28907(19) 0.0356(9) Uani 1 1 d . . . . .
H5 H 0.3275 0.4298 0.2896 0.043 Uiso 1 1 calc R U . . .
C6 C 0.40099(16) 0.46990(18) 0.32811(18) 0.0324(8) Uani 1 1 d . . . . .
H6 H 0.3795 0.4947 0.3560 0.039 Uiso 1 1 calc R U . . .
C7 C 0.46340(15) 0.47127(16) 0.32575(15) 0.0256(7) Uani 1 1 d . . . . .
H7 H 0.4844 0.4974 0.3527 0.031 Uiso 1 1 calc R U . . .
C4 C 0.40319(18) 0.39643(18) 0.24929(18) 0.0338(9) Uani 1 1 d . . . . .
H4 H 0.3830 0.3698 0.2221 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.251(4) . ?
C1 O2 1.254(4) . ?
C1 C2 1.543(5) . ?
C2 F2A 1.233(16) . ?
C2 F1A 1.260(13) . ?
C2 F1 1.264(10) . ?
C2 F3 1.329(9) . ?
C2 F3A 1.36(2) . ?
C2 F2 1.364(7) . ?
C3 N1 1.350(4) . ?
C3 C4 1.372(5) . ?
C3 H3 0.9500 . ?
N1 C7 1.334(4) . ?
N1 Co1 1.952(3) . ?
O1 Co1 1.858(2) 42_545 ?
O1 Co1 1.862(2) . ?
O1 Co1 1.869(2) 19_654 ?
O2 Co1 1.969(2) . ?
O3 Co1 1.979(2) 19_654 ?
Co1 O1 1.858(2) 19_654 ?
Co1 O1 1.869(2) 42_545 ?
Co1 O3 1.979(2) 42_545 ?
Co1 Co1 2.7059(7) 42_545 ?
Co1 Co1 2.7059(7) 19_654 ?
Co1 Co1 2.8169(8) 28_455 ?
C5 C4 1.378(6) . ?
C5 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?

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
O3 C1 O2 132.4(3) . . ?
O3 C1 C2 114.5(3) . . ?
O2 C1 C2 113.2(3) . . ?
F2A C2 F1A 114.8(13) . . ?
F1 C2 F3 109.9(7) . . ?
F2A C2 F3A 100.3(13) . . ?
F1A C2 F3A 101.5(11) . . ?
F1 C2 F2 109.0(6) . . ?
F3 C2 F2 101.6(6) . . ?
F2A C2 C1 114.9(8) . . ?
F1A C2 C1 113.8(6) . . ?
F1 C2 C1 115.0(5) . . ?
F3 C2 C1 112.4(5) . . ?
F3A C2 C1 109.5(10) . . ?
F2 C2 C1 108.0(4) . . ?
N1 C3 C4 122.2(3) . . ?
N1 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C7 N1 C3 118.1(3) . . ?
C7 N1 Co1 120.3(2) . . ?
C3 N1 Co1 121.5(2) . . ?
Co1 O1 Co1 93.34(9) 42_545 . ?
Co1 O1 Co1 98.16(9) 42_545 19_654 ?
Co1 O1 Co1 92.98(9) . 19_654 ?
C1 O2 Co1 119.8(2) . . ?
C1 O3 Co1 119.6(2) . 19_654 ?
O1 Co1 O1 86.42(9) 19_654 . ?
O1 Co1 O1 81.82(9) 19_654 42_545 ?
O1 Co1 O1 86.10(9) . 42_545 ?
O1 Co1 N1 93.32(10) 19_654 . ?
O1 Co1 N1 179.58(11) . . ?
O1 Co1 N1 94.19(10) 42_545 . ?
O1 Co1 O2 91.31(10) 19_654 . ?
O1 Co1 O2 88.06(9) . . ?
O1 Co1 O2 171.24(9) 42_545 . ?
N1 Co1 O2 91.62(10) . . ?
O1 Co1 O3 171.24(9) 19_654 42_545 ?
O1 Co1 O3 88.41(9) . 42_545 ?
O1 Co1 O3 90.79(9) 42_545 42_545 ?
N1 Co1 O3 91.90(10) . 42_545 ?
O2 Co1 O3 95.57(9) . 42_545 ?
O1 Co1 Co1 87.53(6) 19_654 42_545 ?
O1 Co1 Co1 43.28(6) . 42_545 ?
O1 Co1 Co1 43.40(6) 42_545 42_545 ?
N1 Co1 Co1 137.05(8) . 42_545 ?
O2 Co1 Co1 131.32(7) . 42_545 ?
O3 Co1 Co1 83.86(7) 42_545 42_545 ?
O1 Co1 Co1 43.38(6) 19_654 19_654 ?
O1 Co1 Co1 43.63(7) . 19_654 ?
O1 Co1 Co1 87.31(6) 42_545 19_654 ?
N1 Co1 Co1 136.07(8) . 19_654 ?
O2 Co1 Co1 83.95(7) . 19_654 ?
O3 Co1 Co1 132.02(7) 42_545 19_654 ?
Co1 Co1 Co1 62.733(18) 42_545 19_654 ?
O1 Co1 Co1 41.07(6) 19_654 28_455 ?
O1 Co1 Co1 84.21(6) . 28_455 ?
O1 Co1 Co1 40.77(6) 42_545 28_455 ?
N1 Co1 Co1 95.81(7) . 28_455 ?
O2 Co1 Co1 132.03(7) . 28_455 ?
O3 Co1 Co1 131.29(7) 42_545 28_455 ?
Co1 Co1 Co1 58.634(9) 42_545 28_455 ?
Co1 Co1 Co1 58.633(9) 19_654 28_455 ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 118.5(4) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N1 C7 C6 122.9(3) . . ?
N1 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?

_refine_diff_density_max         0.192
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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 1532029'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ain875
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H36 Co4 N8 O8, 2(C5 H5 N)'
_chemical_formula_sum            'C50 H46 Co4 N10 O8'
_chemical_formula_weight         1150.69

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.6403(3)
_cell_length_b                   11.6403(3)
_cell_length_c                   17.0402(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2308.89(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8580
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.71

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.481
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            8576
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.119
_diffrn_reflns_theta_max         25.706
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             2126
_reflns_number_gt                2031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.693
_reflns_Friedel_fraction_max     0.918
_reflns_Friedel_fraction_full    0.919

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;
One acetonitrile molecule was completely disordered and atomistically modeled 
in two parts. A second was disordered and refined isotropically.

One chelating azaindole ligand was disordered and atomistically modeled in 
two parts. The second chelating azaindole was similarly disordered, but to a 
lesser extent. Thus, it was not modeled atomistically, despite contributing to 
the largest difference map peak.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+1.3367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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 x determined using 794 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.002(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2126
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.50343(4) 0.62162(3) 0.55319(2) 0.00920(12) Uani 1 1 d . . . . .
O2 O 0.6271(2) 0.7308(2) 0.54179(17) 0.0124(6) Uani 1 1 d . . . . .
O1 O 0.60541(14) 0.4964(2) 0.55550(9) 0.0098(4) Uani 1 1 d . . . . .
N1 N 0.5029(3) 0.64047(18) 0.66783(12) 0.0118(4) Uani 1 1 d . . . . .
C1 C 0.5967(3) 0.6761(3) 0.7070(2) 0.0161(7) Uani 1 1 d . . . . .
H1 H 0.6671 0.6833 0.6792 0.019 Uiso 1 1 calc R U . . .
N2 N 0.3829(2) 0.7382(2) 0.5425(2) 0.0106(7) Uani 1 1 d . . . . .
C9 C 0.7991(3) 0.8056(3) 0.4946(2) 0.0154(6) Uani 1 1 d . . . . .
H9 H 0.7838 0.8763 0.5205 0.018 Uiso 1 1 calc R U . . .
N3 N 1.0000 0.5000 0.7508(2) 0.0274(8) Uani 1 2 d S T P . .
C8 C 0.7173(3) 0.7154(3) 0.4990(2) 0.0122(5) Uani 1 1 d . . . . .
C7 C 0.3108(3) 0.9228(3) 0.58377(18) 0.0159(7) Uani 1 1 d . . . . .
H7 H 0.3231 0.9933 0.6105 0.019 Uiso 1 1 calc R U . . .
C10 C 0.8994(3) 0.7930(3) 0.45405(19) 0.0164(7) Uani 1 1 d . . . . .
H10 H 0.9530 0.8545 0.4516 0.020 Uiso 1 1 calc R U . . .
C11 C 1.0000 0.5000 0.5872(3) 0.0342(11) Uani 1 2 d S T P . .
H11 H 1.0000 0.5000 0.5314 0.041 Uiso 1 2 calc R U P . .
C3 C 0.4929(4) 0.6918(3) 0.82682(16) 0.0216(6) Uani 1 1 d . . . . .
H3 H 0.4892 0.7112 0.8809 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3942(3) 0.8397(3) 0.58085(18) 0.0141(6) Uani 1 1 d . . . . .
H6 H 0.4645 0.8542 0.6074 0.017 Uiso 1 1 calc R U . . .
C4 C 0.3968(3) 0.6522(3) 0.7876(2) 0.0207(7) Uani 1 1 d . . . . .
H4 H 0.3261 0.6424 0.8147 0.025 Uiso 1 1 calc R U . . .
C13 C 0.9029(3) 0.5112(4) 0.70928(19) 0.0280(8) Uani 1 1 d . . . . .
H13 H 0.8330 0.5204 0.7374 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8977(3) 0.5104(4) 0.62816(19) 0.0307(8) Uani 1 1 d . . . . .
H12 H 0.8264 0.5167 0.6014 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5945(3) 0.7024(3) 0.7856(2) 0.0204(8) Uani 1 1 d . . . . .
H2 H 0.6623 0.7277 0.8114 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4050(3) 0.6271(3) 0.7083(2) 0.0160(7) Uani 1 1 d . . . . .
H5 H 0.3389 0.5994 0.6816 0.019 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.8616(17) 7_656 ?
Co1 O1 1.869(2) 2_665 ?
Co1 O1 1.881(2) . ?
Co1 O2 1.930(2) . ?
Co1 N2 1.961(3) . ?
Co1 N1 1.966(2) . ?
Co1 Co1 2.7014(5) 7_656 ?
Co1 Co1 2.7014(5) 8_566 ?
Co1 Co1 2.8325(7) 2_665 ?
O2 C8 1.290(4) . ?
O1 Co1 1.8616(17) 8_566 ?
O1 Co1 1.869(2) 2_665 ?
N1 C5 1.341(5) . ?
N1 C1 1.344(5) . ?
C1 C2 1.375(5) . ?
C1 H1 0.9500 . ?
N2 C6 1.357(4) . ?
N2 C8 1.367(5) 7_656 ?
C9 C10 1.365(5) . ?
C9 C8 1.420(4) . ?
C9 H9 0.9500 . ?
N3 C13 1.340(4) 2_765 ?
N3 C13 1.340(4) . ?
C8 N2 1.367(5) 8_566 ?
C7 C6 1.371(4) . ?
C7 C10 1.396(4) 7_656 ?
C7 H7 0.9500 . ?
C10 C7 1.396(4) 8_566 ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 C12 1.386(4) 2_765 ?
C11 H11 0.9500 . ?
C3 C2 1.381(5) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C6 H6 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C13 C12 1.384(4) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 86.98(9) 7_656 2_665 ?
O1 Co1 O1 86.64(8) 7_656 . ?
O1 Co1 O1 81.83(8) 2_665 . ?
O1 Co1 O2 88.03(11) 7_656 . ?
O1 Co1 O2 172.58(10) 2_665 . ?
O1 Co1 O2 92.40(10) . . ?
O1 Co1 N2 88.77(12) 7_656 . ?
O1 Co1 N2 91.46(11) 2_665 . ?
O1 Co1 N2 172.05(11) . . ?
O2 Co1 N2 93.93(8) . . ?
O1 Co1 N1 179.40(8) 7_656 . ?
O1 Co1 N1 93.39(10) 2_665 . ?
O1 Co1 N1 93.88(10) . . ?
O2 Co1 N1 91.64(12) . . ?
N2 Co1 N1 90.75(13) . . ?
O1 Co1 Co1 44.07(7) 7_656 7_656 ?
O1 Co1 Co1 43.50(5) 2_665 7_656 ?
O1 Co1 Co1 87.67(6) . 7_656 ?
O2 Co1 Co1 132.04(9) . 7_656 ?
N2 Co1 Co1 84.52(9) . 7_656 ?
N1 Co1 Co1 136.23(10) . 7_656 ?
O1 Co1 Co1 43.71(7) 7_656 8_566 ?
O1 Co1 Co1 87.91(6) 2_665 8_566 ?
O1 Co1 Co1 43.51(5) . 8_566 ?
O2 Co1 Co1 84.69(8) . 8_566 ?
N2 Co1 Co1 132.45(10) . 8_566 ?
N1 Co1 Co1 136.76(9) . 8_566 ?
Co1 Co1 Co1 63.238(14) 7_656 8_566 ?
O1 Co1 Co1 84.19(5) 7_656 2_665 ?
O1 Co1 Co1 41.09(7) 2_665 2_665 ?
O1 Co1 Co1 40.78(6) . 2_665 ?
O2 Co1 Co1 132.79(8) . 2_665 ?
N2 Co1 Co1 132.21(8) . 2_665 ?
N1 Co1 Co1 96.40(6) . 2_665 ?
Co1 Co1 Co1 58.382(7) 7_656 2_665 ?
Co1 Co1 Co1 58.382(7) 8_566 2_665 ?
C8 O2 Co1 124.9(2) . . ?
Co1 O1 Co1 92.80(8) 8_566 2_665 ?
Co1 O1 Co1 92.42(9) 8_566 . ?
Co1 O1 Co1 98.12(8) 2_665 . ?
C5 N1 C1 118.1(2) . . ?
C5 N1 Co1 120.0(3) . . ?
C1 N1 Co1 121.7(2) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C6 N2 C8 119.1(3) . 7_656 ?
C6 N2 Co1 119.2(2) . . ?
C8 N2 Co1 121.6(2) 7_656 . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C13 N3 C13 116.3(4) 2_765 . ?
O2 C8 N2 123.6(2) . 8_566 ?
O2 C8 C9 118.3(3) . . ?
N2 C8 C9 118.1(3) 8_566 . ?
C6 C7 C10 117.3(3) . 7_656 ?
C6 C7 H7 121.3 . . ?
C10 C7 H7 121.3 7_656 . ?
C9 C10 C7 119.6(3) . 8_566 ?
C9 C10 H10 120.2 . . ?
C7 C10 H10 120.2 8_566 . ?
C12 C11 C12 119.5(4) . 2_765 ?
C12 C11 H11 120.3 . . ?
C12 C11 H11 120.3 2_765 . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
N2 C6 C7 124.2(3) . . ?
N2 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N3 C13 C12 124.3(3) . . ?
N3 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?

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
O1 Co1 O1 Co1 8.17(7) 7_656 . . 8_566 ?
O1 Co1 O1 Co1 95.60(8) 2_665 . . 8_566 ?
O2 Co1 O1 Co1 -79.71(11) . . . 8_566 ?
N1 Co1 O1 Co1 -171.52(11) . . . 8_566 ?
Co1 Co1 O1 Co1 52.29(7) 7_656 . . 8_566 ?
Co1 Co1 O1 Co1 93.17(9) 2_665 . . 8_566 ?
O1 Co1 O1 Co1 -85.00(9) 7_656 . . 2_665 ?
O1 Co1 O1 Co1 2.43(10) 2_665 . . 2_665 ?
O2 Co1 O1 Co1 -172.88(10) . . . 2_665 ?
N1 Co1 O1 Co1 95.31(11) . . . 2_665 ?
Co1 Co1 O1 Co1 -40.88(6) 7_656 . . 2_665 ?
Co1 Co1 O1 Co1 -93.17(9) 8_566 . . 2_665 ?
C5 N1 C1 C2 -2.1(5) . . . . ?
Co1 N1 C1 C2 172.3(3) . . . . ?
Co1 O2 C8 N2 -1.8(6) . . . 8_566 ?
Co1 O2 C8 C9 178.0(3) . . . . ?
C10 C9 C8 O2 176.4(3) . . . . ?
C10 C9 C8 N2 -3.8(6) . . . 8_566 ?
C8 C9 C10 C7 -0.3(5) . . . 8_566 ?
C8 N2 C6 C7 2.8(5) 7_656 . . . ?
Co1 N2 C6 C7 -173.5(2) . . . . ?
C10 C7 C6 N2 1.4(5) 7_656 . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C13 N3 C13 C12 0.8(4) 2_765 . . . ?
N3 C13 C12 C11 -1.6(7) . . . . ?
C12 C11 C12 C13 0.7(3) 2_765 . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
C4 C3 C2 C1 1.4(5) . . . . ?
C1 N1 C5 C4 2.2(5) . . . . ?
Co1 N1 C5 C4 -172.4(2) . . . . ?
C3 C4 C5 N1 -0.5(5) . . . . ?

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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 1532031'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ain852
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H36 Co4 N8 O11, C2 H3 N1 '
_chemical_formula_sum            'C42 H39 Co4 N9 O11'
_chemical_formula_weight         1081.54


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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.785(2)
_cell_length_b                   32.382(6)
_cell_length_c                   12.340(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.579(4)
_cell_angle_gamma                90
_cell_volume                     4206.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.624
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            21544
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.804
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.913
_reflns_number_total             7739
_reflns_number_gt                6022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+3.0908P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         7739
_refine_ls_number_parameters     610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.053
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5379(4) 0.37568(10) 0.5267(3) 0.0183(8) Uani 1 1 d . . . . .
C2 C 0.6317(4) 0.37733(10) 0.6285(3) 0.0218(9) Uani 1 1 d . . . . .
H2 H 0.7144 0.3667 0.6311 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6038(4) 0.39405(10) 0.7220(3) 0.0217(9) Uani 1 1 d . . . . .
H3 H 0.6667 0.3952 0.7891 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4816(4) 0.40939(11) 0.7178(3) 0.0238(9) Uani 1 1 d . . . . .
H4 H 0.4595 0.4210 0.7817 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3952(4) 0.40709(11) 0.6191(3) 0.0216(9) Uani 1 1 d . . . . .
H5 H 0.3122 0.4175 0.6165 0.026 Uiso 1 1 calc R U . . .
C6 C 0.0697(4) 0.34558(11) 0.4506(3) 0.0198(8) Uani 1 1 d . . . . .
C7 C -0.0222(4) 0.34137(12) 0.5164(3) 0.0274(10) Uani 1 1 d . . . . .
H7 H -0.0209 0.3600 0.5761 0.033 Uiso 1 1 calc R U . . .
C8 C -0.1119(4) 0.31134(13) 0.4961(4) 0.0338(10) Uani 1 1 d . . . . .
H8 H -0.1718 0.3086 0.5418 0.041 Uiso 1 1 calc R U . . .
C9 C -0.1145(4) 0.28440(12) 0.4065(4) 0.0306(10) Uani 1 1 d . . . . .
H9 H -0.1767 0.2632 0.3898 0.037 Uiso 1 1 calc R U . . .
C10 C -0.0259(4) 0.28939(11) 0.3441(3) 0.0266(9) Uani 1 1 d . . . . .
H10 H -0.0289 0.2714 0.2828 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0549(4) 0.33523(11) 0.0437(3) 0.0196(8) Uani 1 1 d . . . . .
C12 C -0.0412(4) 0.32467(12) -0.0516(3) 0.0253(9) Uani 1 1 d . . . . .
H12 H -0.0969 0.3023 -0.0474 0.030 Uiso 1 1 calc R U . . .
C13 C -0.0543(4) 0.34625(13) -0.1486(3) 0.0321(10) Uani 1 1 d . . . . .
H13 H -0.1188 0.3388 -0.2111 0.039 Uiso 1 1 calc R U . . .
C14 C 0.0274(4) 0.37945(12) -0.1564(3) 0.0274(10) Uani 1 1 d . . . . .
H14 H 0.0191 0.3950 -0.2228 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1197(4) 0.38833(12) -0.0637(3) 0.0243(9) Uani 1 1 d . . . . .
H15 H 0.1767 0.4103 -0.0680 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5137(4) 0.37747(10) 0.1061(3) 0.0180(8) Uani 1 1 d . . . . .
C17 C 0.5989(4) 0.38633(11) 0.0371(3) 0.0231(9) Uani 1 1 d . . . . .
H17 H 0.5673 0.3989 -0.0330 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7255(4) 0.37728(12) 0.0683(3) 0.0295(10) Uani 1 1 d . . . . .
H18 H 0.7814 0.3836 0.0209 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7711(4) 0.35845(12) 0.1715(3) 0.0279(10) Uani 1 1 d . . . . .
H19 H 0.8584 0.3517 0.1958 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6862(4) 0.35014(11) 0.2360(3) 0.0243(9) Uani 1 1 d . . . . .
H20 H 0.7177 0.3380 0.3067 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3380(4) 0.47564(11) 0.3961(3) 0.0226(9) Uani 1 1 d . . . . .
C22 C 0.3207(4) 0.51781(11) 0.4075(3) 0.0285(10) Uani 1 1 d . . . . .
H22 H 0.3890 0.5366 0.4101 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2025(4) 0.53177(12) 0.4149(3) 0.0308(10) Uani 1 1 d . . . . .
H23 H 0.1872 0.5605 0.4205 0.037 Uiso 1 1 calc R U . . .
C24 C 0.1064(4) 0.50364(12) 0.4142(3) 0.0292(10) Uani 1 1 d . . . . .
H24 H 0.0237 0.5128 0.4178 0.035 Uiso 1 1 calc R U . . .
C25 C 0.1313(4) 0.46210(12) 0.4082(3) 0.0230(9) Uani 1 1 d . . . . .
H25 H 0.0653 0.4429 0.4105 0.028 Uiso 1 1 calc R U . . .
C26 C 0.1080(4) 0.45906(11) 0.1440(3) 0.0205(8) Uani 1 1 d . . . . .
C27 C 0.0772(4) 0.50108(12) 0.1270(3) 0.0274(9) Uani 1 1 d . . . . .
H27 H -0.0032 0.5111 0.1348 0.033 Uiso 1 1 calc R U . . .
C28 C 0.1642(4) 0.52728(12) 0.0991(3) 0.0300(10) Uani 1 1 d . . . . .
H28 H 0.1449 0.5558 0.0871 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2808(4) 0.51204(12) 0.0883(3) 0.0287(10) Uani 1 1 d . . . . .
H29 H 0.3420 0.5299 0.0682 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3070(4) 0.47095(11) 0.1069(3) 0.0234(9) Uani 1 1 d . . . . .
H30 H 0.3878 0.4608 0.1005 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2864(4) 0.20161(11) 0.3968(3) 0.0253(9) Uani 1 1 d . . . . .
H32 H 0.3098 0.1898 0.4689 0.030 Uiso 1 1 calc R U . A 1
C33 C 0.2780(4) 0.17748(12) 0.3039(4) 0.0292(10) Uani 1 1 d . . . . .
H33 H 0.2986 0.1489 0.3108 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2392(4) 0.19528(12) 0.1999(4) 0.0285(10) Uani 1 1 d . . . . .
H34 H 0.2330 0.1791 0.1346 0.034 Uiso 1 1 calc R U . . .
C35 C 0.2098(3) 0.23645(11) 0.1926(3) 0.0222(9) Uani 1 1 d . . . . .
H35 H 0.1808 0.2483 0.1211 0.027 Uiso 1 1 calc R U . . .
C37 C 0.5614(4) 0.22099(12) 0.2493(3) 0.0263(9) Uani 1 1 d . . . . .
H37 H 0.5605 0.2044 0.1858 0.032 Uiso 1 1 calc R U . B 1
C38 C 0.6111(4) 0.20575(11) 0.3538(3) 0.0240(9) Uani 1 1 d . . . . .
H38 H 0.6458 0.1787 0.3633 0.029 Uiso 1 1 calc R U . . .
C39 C 0.6097(4) 0.23044(11) 0.4448(3) 0.0241(9) Uani 1 1 d . . . . .
H39 H 0.6414 0.2204 0.5179 0.029 Uiso 1 1 calc R U . . .
C40 C 0.5614(4) 0.26987(11) 0.4277(3) 0.0234(9) Uani 1 1 d . . . . .
H40 H 0.5615 0.2868 0.4905 0.028 Uiso 1 1 calc R U . . .
C50 C 0.7551(5) 0.50333(18) 0.2471(4) 0.0514(14) Uani 1 1 d . . . . .
C51 C 0.7169(7) 0.46220(19) 0.2722(5) 0.078(2) Uani 1 1 d . . . . .
H51A H 0.7925 0.4451 0.2983 0.117 Uiso 1 1 calc R U . . .
H51B H 0.6645 0.4499 0.2051 0.117 Uiso 1 1 calc R U . . .
H51C H 0.6677 0.4638 0.3302 0.117 Uiso 1 1 calc R U . . .
N1 N 0.4195(3) 0.39114(8) 0.5252(2) 0.0166(7) Uani 1 1 d . . . . .
N2 N 0.0664(3) 0.31861(8) 0.3644(2) 0.0168(7) Uani 1 1 d . . . . .
N3 N 0.1347(3) 0.36729(9) 0.0349(2) 0.0167(7) Uani 1 1 d . . . . .
N4 N 0.5587(3) 0.35812(9) 0.2059(2) 0.0169(7) Uani 1 1 d . . . . .
N5 N 0.2456(3) 0.44763(9) 0.3991(2) 0.0178(7) Uani 1 1 d . . . . .
N6 N 0.2217(3) 0.44403(9) 0.1341(2) 0.0192(7) Uani 1 1 d . . . . .
N7 N 0.2203(3) 0.26100(9) 0.2827(3) 0.0194(7) Uani 1 1 d . . . . .
N8 N 0.5140(3) 0.28553(9) 0.3255(2) 0.0181(7) Uani 1 1 d . . . . .
N50 N 0.7857(6) 0.53585(18) 0.2296(5) 0.0780(16) Uani 1 1 d . . . . .
O1 O 0.1616(2) 0.37787(7) 0.25876(19) 0.0150(5) Uani 1 1 d . . . . .
O2 O 0.3878(2) 0.39630(7) 0.29355(19) 0.0148(5) Uani 1 1 d . . . . .
O3 O 0.3226(2) 0.33218(7) 0.38857(19) 0.0152(5) Uani 1 1 d . . . . .
O4 O 0.3154(2) 0.32944(7) 0.18787(19) 0.0151(5) Uani 1 1 d . . . . .
O5 O 0.1555(2) 0.37424(7) 0.4771(2) 0.0188(6) Uani 1 1 d . . . . .
O6 O 0.0608(2) 0.31390(7) 0.1334(2) 0.0198(6) Uani 1 1 d . . . . .
O7 O 0.3953(2) 0.38796(7) 0.0718(2) 0.0186(6) Uani 1 1 d . . . . .
O8 O 0.5700(2) 0.35954(7) 0.4407(2) 0.0187(6) Uani 1 1 d . . . . .
O9 O 0.4477(3) 0.46388(11) 0.3744(3) 0.0559(10) Uani 1 1 d . . . . .
H9A H 0.4372 0.4419 0.3372 0.084 Uiso 1 1 calc R U . . .
O10 O 0.0211(3) 0.43450(9) 0.1699(3) 0.0411(8) Uani 1 1 d . . . . .
H10A H 0.0562 0.4131 0.2008 0.062 Uiso 1 1 calc R U . . .
Co1 Co 0.28085(5) 0.38776(2) 0.39334(4) 0.01531(13) Uani 1 1 d . . . . .
Co2 Co 0.26901(5) 0.38489(2) 0.15922(4) 0.01547(14) Uani 1 1 d . . . . .
Co3 Co 0.18790(5) 0.32055(2) 0.26852(4) 0.01584(14) Uani 1 1 d . . . . .
Co4 Co 0.44973(5) 0.34259(2) 0.30772(4) 0.01585(13) Uani 1 1 d . . . . .
C31 C 0.2602(4) 0.24340(11) 0.3837(3) 0.0234(9) Uani 0.423(7) 1 d . . P C 1
O11 O 0.2979(9) 0.2667(2) 0.4772(7) 0.054(3) Uani 0.423(7) 1 d . . P C 1
H11 H 0.3024 0.2916 0.4595 0.081 Uiso 0.423(7) 1 calc R U P C 1
C36 C 0.5125(4) 0.26093(11) 0.2372(3) 0.0222(8) Uani 0.423(7) 1 d . . P C 1
H36 H 0.4771 0.2711 0.1648 0.027 Uiso 0.423(7) 1 calc R U P C 1
C31A C 0.2602(4) 0.24340(11) 0.3837(3) 0.0234(9) Uani 0.577(7) 1 d . . P C 2
H31A H 0.2705 0.2603 0.4480 0.028 Uiso 0.577(7) 1 calc R U P C 2
C36A C 0.5125(4) 0.26093(11) 0.2372(3) 0.0222(8) Uani 0.577(7) 1 d . . P C 2
O11A O 0.4519(5) 0.27231(16) 0.1401(4) 0.0370(17) Uani 0.577(7) 1 d . . P C 2
H11A H 0.4126 0.2944 0.1454 0.056 Uiso 0.577(7) 1 calc R U P C 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 O8 1.295(4) . ?
C1 N1 1.368(5) . ?
C1 C2 1.433(5) . ?
C2 C3 1.366(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.345(5) . ?
C5 H5 0.9500 . ?
C6 O5 1.300(4) . ?
C6 N2 1.371(5) . ?
C6 C7 1.418(6) . ?
C7 C8 1.356(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(6) . ?
C9 H9 0.9500 . ?
C10 N2 1.357(5) . ?
C10 H10 0.9500 . ?
C11 O6 1.294(4) . ?
C11 N3 1.368(5) . ?
C11 C12 1.429(5) . ?
C12 C13 1.367(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(5) . ?
C14 H14 0.9500 . ?
C15 N3 1.373(5) . ?
C15 H15 0.9500 . ?
C16 O7 1.300(4) . ?
C16 N4 1.373(4) . ?
C16 C17 1.411(6) . ?
C17 C18 1.367(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(6) . ?
C19 H19 0.9500 . ?
C20 N4 1.368(5) . ?
C20 H20 0.9500 . ?
C21 O9 1.324(5) . ?
C21 N5 1.354(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.374(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24 0.9500 . ?
C25 N5 1.346(5) . ?
C25 H25 0.9500 . ?
C26 O10 1.320(5) . ?
C26 N6 1.350(5) . ?
C26 C27 1.406(5) . ?
C27 C28 1.364(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(5) . ?
C29 H29 0.9500 . ?
C30 N6 1.362(5) . ?
C30 H30 0.9500 . ?
C32 C33 1.375(6) . ?
C32 C31A 1.384(5) . ?
C32 C31 1.384(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(5) . ?
C34 H34 0.9500 . ?
C35 N7 1.351(5) . ?
C35 H35 0.9500 . ?
C37 C38 1.376(5) . ?
C37 C36A 1.393(5) . ?
C37 C36 1.393(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(5) . ?
C39 H39 0.9500 . ?
C40 N8 1.352(4) . ?
C40 H40 0.9500 . ?
C50 N50 1.138(7) . ?
C50 C51 1.448(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N1 Co1 1.959(3) . ?
N2 Co3 1.948(3) . ?
N3 Co2 1.952(3) . ?
N4 Co4 1.964(3) . ?
N5 Co1 1.980(3) . ?
N6 Co2 1.989(3) . ?
N7 C31A 1.353(5) . ?
N7 C31 1.353(5) . ?
N7 Co3 1.961(3) . ?
N8 C36A 1.347(5) . ?
N8 C36 1.347(5) . ?
N8 Co4 1.969(3) . ?
O1 Co2 1.877(2) . ?
O1 Co3 1.877(2) . ?
O1 Co1 1.893(2) . ?
O2 Co4 1.857(2) . ?
O2 Co1 1.882(2) . ?
O2 Co2 1.898(2) . ?
O3 Co1 1.859(2) . ?
O3 Co3 1.873(2) . ?
O3 Co4 1.893(2) . ?
O4 Co2 1.877(2) . ?
O4 Co4 1.880(2) . ?
O4 Co3 1.887(2) . ?
O5 Co1 1.923(3) . ?
O6 Co3 1.926(2) . ?
O7 Co2 1.915(3) . ?
O8 Co4 1.937(2) . ?
O9 H9A 0.8400 . ?
O10 H10A 0.8400 . ?
Co1 Co4 2.7224(8) . ?
Co1 Co3 2.7278(7) . ?
Co1 Co2 2.8653(9) . ?
Co2 Co3 2.7274(7) . ?
Co2 Co4 2.7345(7) . ?
Co3 Co4 2.8500(8) . ?
C31 O11 1.363(8) . ?
O11 H11 0.8400 . ?
C36 H36 0.9500 . ?
C31A H31A 0.9500 . ?
C36A O11A 1.287(6) . ?
O11A H11A 0.8400 . ?

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
O8 C1 N1 123.5(3) . . ?
O8 C1 C2 118.0(3) . . ?
N1 C1 C2 118.5(3) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 124.5(4) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
O5 C6 N2 123.1(3) . . ?
O5 C6 C7 118.2(3) . . ?
N2 C6 C7 118.7(3) . . ?
C8 C7 C6 121.5(4) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 123.8(4) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
O6 C11 N3 123.9(3) . . ?
O6 C11 C12 117.9(3) . . ?
N3 C11 C12 118.2(3) . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 117.0(4) . . ?
C15 C14 H14 121.5 . . ?
C13 C14 H14 121.5 . . ?
N3 C15 C14 123.9(4) . . ?
N3 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
O7 C16 N4 122.8(3) . . ?
O7 C16 C17 118.2(3) . . ?
N4 C16 C17 119.0(3) . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 118.7(4) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 117.9(4) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 N4 124.5(4) . . ?
C19 C20 H20 117.7 . . ?
N4 C20 H20 117.7 . . ?
O9 C21 N5 120.6(3) . . ?
O9 C21 C22 116.7(4) . . ?
N5 C21 C22 122.6(4) . . ?
C23 C22 C21 118.5(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
N5 C25 C24 122.5(4) . . ?
N5 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
O10 C26 N6 120.8(3) . . ?
O10 C26 C27 117.5(4) . . ?
N6 C26 C27 121.7(4) . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 119.5(4) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
N6 C30 C29 122.5(4) . . ?
N6 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C33 C32 C31A 118.9(4) . . ?
C33 C32 C31 118.9(4) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 119.2(4) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
N7 C35 C34 122.8(4) . . ?
N7 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C38 C37 C36A 119.7(4) . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 118.9(3) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C40 C39 C38 118.9(3) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
N8 C40 C39 123.0(3) . . ?
N8 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
N50 C50 C51 178.6(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C5 N1 C1 119.1(3) . . ?
C5 N1 Co1 118.7(3) . . ?
C1 N1 Co1 122.1(2) . . ?
C10 N2 C6 118.8(3) . . ?
C10 N2 Co3 118.3(3) . . ?
C6 N2 Co3 122.9(2) . . ?
C11 N3 C15 119.5(3) . . ?
C11 N3 Co2 122.1(2) . . ?
C15 N3 Co2 118.4(3) . . ?
C20 N4 C16 117.9(3) . . ?
C20 N4 Co4 118.9(2) . . ?
C16 N4 Co4 123.2(2) . . ?
C25 N5 C21 117.5(3) . . ?
C25 N5 Co1 122.0(2) . . ?
C21 N5 Co1 120.4(3) . . ?
C26 N6 C30 117.9(3) . . ?
C26 N6 Co2 122.7(2) . . ?
C30 N6 Co2 119.4(3) . . ?
C35 N7 C31A 117.6(3) . . ?
C35 N7 C31 117.6(3) . . ?
C35 N7 Co3 121.6(3) . . ?
C31A N7 Co3 120.7(2) . . ?
C31 N7 Co3 120.7(2) . . ?
C36A N8 C40 117.9(3) . . ?
C36 N8 C40 117.9(3) . . ?
C36A N8 Co4 121.5(2) . . ?
C36 N8 Co4 121.5(2) . . ?
C40 N8 Co4 120.6(2) . . ?
Co2 O1 Co3 93.18(11) . . ?
Co2 O1 Co1 98.93(11) . . ?
Co3 O1 Co1 92.67(10) . . ?
Co4 O2 Co1 93.43(10) . . ?
Co4 O2 Co2 93.46(10) . . ?
Co1 O2 Co2 98.58(11) . . ?
Co1 O3 Co3 93.91(10) . . ?
Co1 O3 Co4 93.02(10) . . ?
Co3 O3 Co4 98.34(11) . . ?
Co2 O4 Co4 93.41(10) . . ?
Co2 O4 Co3 92.88(11) . . ?
Co4 O4 Co3 98.34(11) . . ?
C6 O5 Co1 124.9(2) . . ?
C11 O6 Co3 125.0(2) . . ?
C16 O7 Co2 124.9(2) . . ?
C1 O8 Co4 124.0(2) . . ?
C21 O9 H9A 109.5 . . ?
C26 O10 H10A 109.5 . . ?
O3 Co1 O2 86.23(10) . . ?
O3 Co1 O1 86.07(10) . . ?
O2 Co1 O1 81.21(10) . . ?
O3 Co1 O5 90.02(11) . . ?
O2 Co1 O5 171.18(10) . . ?
O1 Co1 O5 90.58(10) . . ?
O3 Co1 N1 86.21(11) . . ?
O2 Co1 N1 94.00(12) . . ?
O1 Co1 N1 171.17(11) . . ?
O5 Co1 N1 93.72(12) . . ?
O3 Co1 N5 177.08(12) . . ?
O2 Co1 N5 91.69(11) . . ?
O1 Co1 N5 95.64(11) . . ?
O5 Co1 N5 92.32(12) . . ?
N1 Co1 N5 91.89(11) . . ?
O3 Co1 Co4 43.98(8) . . ?
O2 Co1 Co4 42.93(7) . . ?
O1 Co1 Co4 87.30(8) . . ?
O5 Co1 Co4 134.00(7) . . ?
N1 Co1 Co4 84.17(9) . . ?
N5 Co1 Co4 133.63(9) . . ?
O3 Co1 Co3 43.25(7) . . ?
O2 Co1 Co3 87.14(7) . . ?
O1 Co1 Co3 43.44(7) . . ?
O5 Co1 Co3 84.66(7) . . ?
N1 Co1 Co3 129.34(8) . . ?
N5 Co1 Co3 138.75(8) . . ?
Co4 Co1 Co3 63.06(2) . . ?
O3 Co1 Co2 83.95(7) . . ?
O2 Co1 Co2 40.91(7) . . ?
O1 Co1 Co2 40.32(8) . . ?
O5 Co1 Co2 130.73(7) . . ?
N1 Co1 Co2 134.27(10) . . ?
N5 Co1 Co2 95.82(8) . . ?
Co4 Co1 Co2 58.531(18) . . ?
Co3 Co1 Co2 58.308(17) . . ?
O1 Co2 O4 86.44(10) . . ?
O1 Co2 O2 81.24(10) . . ?
O4 Co2 O2 85.42(10) . . ?
O1 Co2 O7 172.26(10) . . ?
O4 Co2 O7 87.86(10) . . ?
O2 Co2 O7 93.09(11) . . ?
O1 Co2 N3 91.18(12) . . ?
O4 Co2 N3 89.45(11) . . ?
O2 Co2 N3 171.08(11) . . ?
O7 Co2 N3 94.01(11) . . ?
O1 Co2 N6 92.57(12) . . ?
O4 Co2 N6 178.15(11) . . ?
O2 Co2 N6 92.88(11) . . ?
O7 Co2 N6 92.97(11) . . ?
N3 Co2 N6 92.14(12) . . ?
O1 Co2 Co3 43.42(7) . . ?
O4 Co2 Co3 43.70(8) . . ?
O2 Co2 Co3 86.85(7) . . ?
O7 Co2 Co3 131.46(7) . . ?
N3 Co2 Co3 84.40(9) . . ?
N6 Co2 Co3 135.54(10) . . ?
O1 Co2 Co4 87.26(7) . . ?
O4 Co2 Co4 43.34(7) . . ?
O2 Co2 Co4 42.69(7) . . ?
O7 Co2 Co4 85.00(7) . . ?
N3 Co2 Co4 132.78(8) . . ?
N6 Co2 Co4 135.08(8) . . ?
Co3 Co2 Co4 62.91(2) . . ?
O1 Co2 Co1 40.75(7) . . ?
O4 Co2 Co1 83.66(7) . . ?
O2 Co2 Co1 40.51(8) . . ?
O7 Co2 Co1 133.24(7) . . ?
N3 Co2 Co1 131.63(9) . . ?
N6 Co2 Co1 94.57(9) . . ?
Co3 Co2 Co1 58.321(17) . . ?
Co4 Co2 Co1 58.120(18) . . ?
O3 Co3 O1 86.12(10) . . ?
O3 Co3 O4 81.82(10) . . ?
O1 Co3 O4 86.14(10) . . ?
O3 Co3 O6 171.95(11) . . ?
O1 Co3 O6 89.20(10) . . ?
O4 Co3 O6 91.35(11) . . ?
O3 Co3 N2 92.00(11) . . ?
O1 Co3 N2 87.63(11) . . ?
O4 Co3 N2 171.49(11) . . ?
O6 Co3 N2 94.35(12) . . ?
O3 Co3 N7 92.01(11) . . ?
O1 Co3 N7 178.12(12) . . ?
O4 Co3 N7 93.49(11) . . ?
O6 Co3 N7 92.65(11) . . ?
N2 Co3 N7 92.54(12) . . ?
O3 Co3 Co2 87.73(7) . . ?
O1 Co3 Co2 43.40(8) . . ?
O4 Co3 Co2 43.42(7) . . ?
O6 Co3 Co2 84.37(8) . . ?
N2 Co3 Co2 130.96(8) . . ?
N7 Co3 Co2 136.49(10) . . ?
O3 Co3 Co1 42.84(7) . . ?
O1 Co3 Co1 43.89(7) . . ?
O4 Co3 Co1 87.46(7) . . ?
O6 Co3 Co1 133.06(7) . . ?
N2 Co3 Co1 84.03(8) . . ?
N7 Co3 Co1 134.27(9) . . ?
Co2 Co3 Co1 63.37(2) . . ?
O3 Co3 Co4 41.09(8) . . ?
O1 Co3 Co4 83.90(7) . . ?
O4 Co3 Co4 40.74(7) . . ?
O6 Co3 Co4 131.84(8) . . ?
N2 Co3 Co4 132.66(9) . . ?
N7 Co3 Co4 94.63(9) . . ?
Co2 Co3 Co4 58.668(17) . . ?
Co1 Co3 Co4 58.379(17) . . ?
O2 Co4 O4 86.48(10) . . ?
O2 Co4 O3 85.97(10) . . ?
O4 Co4 O3 81.47(10) . . ?
O2 Co4 O8 88.57(10) . . ?
O4 Co4 O8 171.93(11) . . ?
O3 Co4 O8 91.83(10) . . ?
O2 Co4 N4 87.31(11) . . ?
O4 Co4 N4 91.20(11) . . ?
O3 Co4 N4 170.33(11) . . ?
O8 Co4 N4 94.94(11) . . ?
O2 Co4 N8 178.83(12) . . ?
O4 Co4 N8 93.86(11) . . ?
O3 Co4 N8 92.98(11) . . ?
O8 Co4 N8 90.97(11) . . ?
N4 Co4 N8 93.80(12) . . ?
O2 Co4 Co1 43.65(8) . . ?
O4 Co4 Co1 87.75(8) . . ?
O3 Co4 Co1 43.00(7) . . ?
O8 Co4 Co1 84.26(8) . . ?
N4 Co4 Co1 130.93(8) . . ?
N8 Co4 Co1 135.23(9) . . ?
O2 Co4 Co2 43.85(7) . . ?
O4 Co4 Co2 43.25(7) . . ?
O3 Co4 Co2 87.13(7) . . ?
O8 Co4 Co2 132.39(7) . . ?
N4 Co4 Co2 83.20(8) . . ?
N8 Co4 Co2 136.64(9) . . ?
Co1 Co4 Co2 63.35(2) . . ?
O2 Co4 Co3 84.03(8) . . ?
O4 Co4 Co3 40.92(8) . . ?
O3 Co4 Co3 40.57(7) . . ?
O8 Co4 Co3 132.13(8) . . ?
N4 Co4 Co3 131.65(8) . . ?
N8 Co4 Co3 95.49(9) . . ?
Co1 Co4 Co3 58.56(2) . . ?
Co2 Co4 Co3 58.425(19) . . ?
N7 C31 O11 121.6(4) . . ?
N7 C31 C32 122.3(4) . . ?
O11 C31 C32 115.2(5) . . ?
C31 O11 H11 109.5 . . ?
N8 C36 C37 121.6(3) . . ?
N8 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
N7 C31A C32 122.3(4) . . ?
N7 C31A H31A 118.8 . . ?
C32 C31A H31A 118.8 . . ?
O11A C36A N8 119.9(4) . . ?
O11A C36A C37 118.0(4) . . ?
N8 C36A C37 121.6(3) . . ?
C36A O11A H11A 109.5 . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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 1532032'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            jw116b
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 Co4 F6 N4 O12'
_chemical_formula_sum            'C28 H26 Co4 F6 N4 O12'
_chemical_formula_weight         960.25

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.2150(5)
_cell_length_b                   17.7981(5)
_cell_length_c                   19.7244(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6745.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.37

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_F_000             3840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.035
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_T_max  0.5466
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            99578
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.870
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6170
_reflns_number_gt                4626
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          
;
The pair of trifluoroacetate ligand was disordered over two positions and
modeled atomistically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+19.0054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         6170
_refine_ls_number_parameters     545
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4866(3) 0.8774(3) 0.5726(3) 0.0239(11) Uani 1 1 d . . . . .
C3 C 0.2883(3) 0.8489(3) 0.7341(3) 0.0258(11) Uani 1 1 d . . . . .
C5 C 0.4277(3) 0.6342(3) 0.4721(3) 0.0251(11) Uani 1 1 d . . . . .
C7 C 0.2346(2) 0.6023(3) 0.6289(2) 0.0234(11) Uani 1 1 d . . . . .
C9 C 0.5349(3) 0.7724(3) 0.7379(3) 0.0292(12) Uani 1 1 d . . . . .
H9 H 0.5545 0.8013 0.7021 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5771(3) 0.7504(3) 0.7899(3) 0.0334(13) Uani 1 1 d . . . . .
H10 H 0.6251 0.7632 0.7900 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5488(3) 0.7090(3) 0.8426(3) 0.0343(13) Uani 1 1 d . . . . .
H11 H 0.5770 0.6931 0.8795 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4794(3) 0.6916(3) 0.8406(3) 0.0287(12) Uani 1 1 d . . . . .
H12 H 0.4586 0.6636 0.8763 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4408(3) 0.7150(3) 0.7867(3) 0.0273(12) Uani 1 1 d . . . . .
H13 H 0.3927 0.7023 0.7858 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5032(2) 0.6026(3) 0.6672(2) 0.0217(11) Uani 1 1 d . . . . .
H14 H 0.5215 0.6426 0.6407 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5483(3) 0.5614(3) 0.7069(3) 0.0266(11) Uani 1 1 d . . . . .
H15 H 0.5966 0.5730 0.7074 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5230(3) 0.5034(3) 0.7460(3) 0.0266(11) Uani 1 1 d . . . . .
H16 H 0.5531 0.4743 0.7737 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4521(3) 0.4888(3) 0.7436(3) 0.0326(13) Uani 1 1 d . . . . .
H17 H 0.4327 0.4492 0.7697 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4102(3) 0.5324(3) 0.7028(3) 0.0286(12) Uani 1 1 d . . . . .
H18 H 0.3617 0.5221 0.7020 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3260(3) 0.8974(3) 0.4539(3) 0.0352(13) Uani 1 1 d . . . . .
H19 H 0.3474 0.9263 0.4886 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2906(3) 0.9342(3) 0.4035(4) 0.0509(18) Uani 1 1 d . . . . .
H20 H 0.2876 0.9875 0.4035 0.061 Uiso 1 1 calc R U . . .
C21 C 0.2593(3) 0.8927(3) 0.3527(3) 0.0425(15) Uani 1 1 d . . . . .
H21 H 0.2351 0.9171 0.3169 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2636(3) 0.8153(4) 0.3548(3) 0.0403(14) Uani 1 1 d . . . . .
H22 H 0.2421 0.7854 0.3209 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2998(3) 0.7824(3) 0.4072(3) 0.0313(12) Uani 1 1 d . . . . .
H23 H 0.3024 0.7291 0.4089 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1928(3) 0.8785(3) 0.5684(3) 0.0258(11) Uani 1 1 d . . . . .
H24 H 0.2222 0.9066 0.5978 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1413(3) 0.9156(3) 0.5332(3) 0.0319(13) Uani 1 1 d . . . . .
H25 H 0.1353 0.9683 0.5383 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0989(3) 0.8754(3) 0.4906(3) 0.0292(12) Uani 1 1 d . . . . .
H26 H 0.0627 0.8997 0.4662 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1097(3) 0.7993(3) 0.4836(3) 0.0291(12) Uani 1 1 d . . . . .
H27 H 0.0813 0.7703 0.4541 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1624(3) 0.7657(3) 0.5202(3) 0.0265(11) Uani 1 1 d . . . . .
H28 H 0.1700 0.7133 0.5147 0.032 Uiso 1 1 calc R U . . .
N1 N 0.4666(2) 0.7549(2) 0.7350(2) 0.0219(9) Uani 1 1 d . . . . .
N2 N 0.4344(2) 0.5888(2) 0.6642(2) 0.0219(9) Uani 1 1 d . . . . .
N3 N 0.3317(2) 0.8223(2) 0.4562(2) 0.0237(9) Uani 1 1 d . . . . .
N4 N 0.2031(2) 0.8039(2) 0.5629(2) 0.0222(9) Uani 1 1 d . . . . .
O1 O 0.43814(16) 0.72665(17) 0.59518(15) 0.0170(7) Uani 1 1 d . . . . .
O2 O 0.34086(16) 0.71102(17) 0.67426(16) 0.0203(7) Uani 1 1 d . . . . .
O3 O 0.34281(16) 0.82689(16) 0.59747(15) 0.0184(7) Uani 1 1 d . . . . .
O4 O 0.31636(16) 0.70395(17) 0.54705(16) 0.0202(7) Uani 1 1 d . . . . .
O5 O 0.47101(17) 0.86933(17) 0.63406(17) 0.0224(7) Uani 1 1 d . . . . .
O6 O 0.46088(17) 0.84864(18) 0.52033(17) 0.0239(8) Uani 1 1 d . . . . .
O7 O 0.35378(16) 0.85156(17) 0.73075(16) 0.0215(7) Uani 1 1 d . . . . .
O8 O 0.24483(17) 0.81452(18) 0.69833(17) 0.0243(8) Uani 1 1 d . . . . .
O9 O 0.41149(17) 0.59815(18) 0.52472(17) 0.0237(8) Uani 1 1 d . . . . .
O10 O 0.42557(17) 0.70405(18) 0.46166(17) 0.0247(8) Uani 1 1 d . . . . .
O11 O 0.29545(16) 0.57959(17) 0.61667(17) 0.0231(8) Uani 1 1 d . . . . .
O12 O 0.21350(16) 0.66955(18) 0.63522(17) 0.0240(8) Uani 1 1 d . . . . .
Co1 Co 0.40410(3) 0.79035(3) 0.66272(3) 0.01948(17) Uani 1 1 d . . . . .
Co2 Co 0.37388(3) 0.64871(3) 0.60469(3) 0.01973(17) Uani 1 1 d . . . . .
Co3 Co 0.38578(3) 0.77318(3) 0.52737(3) 0.02031(17) Uani 1 1 d . . . . .
Co4 Co 0.27464(3) 0.75543(3) 0.61855(3) 0.02032(17) Uani 1 1 d . . . . .
C2 C 0.5486(3) 0.9296(3) 0.5608(3) 0.0343(13) Uani 0.810(4) 1 d . . P A 1
C4 C 0.2557(3) 0.8960(3) 0.7903(3) 0.0297(12) Uani 0.810(4) 1 d . . P A 1
C6 C 0.4529(3) 0.5871(3) 0.4122(3) 0.0381(14) Uani 0.810(4) 1 d . . P A 1
H6A H 0.4153 0.5823 0.3789 0.057 Uiso 0.810(4) 1 calc R U P A 1
H6B H 0.4666 0.5371 0.4282 0.057 Uiso 0.810(4) 1 calc R U P A 1
H6C H 0.4930 0.6118 0.3911 0.057 Uiso 0.810(4) 1 calc R U P A 1
C8 C 0.1792(3) 0.5423(3) 0.6375(3) 0.0337(13) Uani 0.810(4) 1 d . . P A 1
H8A H 0.1933 0.4967 0.6132 0.051 Uiso 0.810(4) 1 calc R U P A 1
H8B H 0.1350 0.5606 0.6189 0.051 Uiso 0.810(4) 1 calc R U P A 1
H8C H 0.1734 0.5309 0.6857 0.051 Uiso 0.810(4) 1 calc R U P A 1
F1 F 0.6054(2) 0.8971(3) 0.5875(3) 0.0577(14) Uani 0.810(4) 1 d . . P A 1
F2 F 0.5402(3) 0.9946(2) 0.5912(2) 0.0556(13) Uani 0.810(4) 1 d . . P A 1
F3 F 0.5617(2) 0.9421(3) 0.4963(2) 0.0496(12) Uani 0.810(4) 1 d . . P A 1
F4 F 0.2179(3) 0.9482(3) 0.7674(2) 0.084(2) Uani 0.810(4) 1 d . . P A 1
F5 F 0.2993(3) 0.9231(4) 0.8322(3) 0.108(3) Uani 0.810(4) 1 d . . P A 1
F6 F 0.2147(4) 0.8549(3) 0.8281(3) 0.113(3) Uani 0.810(4) 1 d . . P A 1
C2A C 0.5486(3) 0.9296(3) 0.5608(3) 0.0343(13) Uani 0.190(4) 1 d . . P A 2
H2A1 H 0.5650 0.9492 0.6044 0.051 Uiso 0.190(4) 1 calc R U P A 2
H2A2 H 0.5862 0.9015 0.5387 0.051 Uiso 0.190(4) 1 calc R U P A 2
H2A3 H 0.5344 0.9714 0.5317 0.051 Uiso 0.190(4) 1 calc R U P A 2
C4A C 0.2557(3) 0.8960(3) 0.7903(3) 0.0297(12) Uani 0.190(4) 1 d . . P A 2
H4A1 H 0.2049 0.8925 0.7874 0.045 Uiso 0.190(4) 1 calc R U P A 2
H4A2 H 0.2700 0.9485 0.7851 0.045 Uiso 0.190(4) 1 calc R U P A 2
H4A3 H 0.2713 0.8771 0.8344 0.045 Uiso 0.190(4) 1 calc R U P A 2
C6A C 0.4529(3) 0.5871(3) 0.4122(3) 0.0381(14) Uani 0.190(4) 1 d . . P A 2
C8A C 0.1792(3) 0.5423(3) 0.6375(3) 0.0337(13) Uani 0.190(4) 1 d . . P A 2
F1A F 0.1967(9) 0.5009(10) 0.6812(14) 0.072(8) Uani 0.190(4) 1 d . . P A 2
F2A F 0.1192(7) 0.5715(8) 0.6397(8) 0.028(4) Uani 0.190(4) 1 d . U P A 2
F3A F 0.1822(8) 0.5047(11) 0.5785(10) 0.052(5) Uani 0.190(4) 1 d . U P A 2
F4A F 0.4907(8) 0.5348(9) 0.4303(9) 0.037(5) Uani 0.190(4) 1 d . . P A 2
F5A F 0.3879(11) 0.5438(15) 0.3979(12) 0.075(8) Uani 0.190(4) 1 d . . P A 2
F6A F 0.4656(16) 0.6200(10) 0.3621(9) 0.075(9) Uani 0.190(4) 1 d . . P 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 O6 1.253(6) . ?
C1 O5 1.258(6) . ?
C1 C2A 1.528(7) . ?
C1 C2 1.528(7) . ?
C3 O8 1.253(6) . ?
C3 O7 1.261(6) . ?
C3 C4A 1.523(7) . ?
C3 C4 1.523(7) . ?
C5 O9 1.258(6) . ?
C5 O10 1.262(6) . ?
C5 C6A 1.527(7) . ?
C5 C6 1.527(7) . ?
C7 O11 1.260(6) . ?
C7 O12 1.270(6) . ?
C7 C8A 1.519(7) . ?
C7 C8 1.519(7) . ?
C9 N1 1.350(6) . ?
C9 C10 1.366(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.363(7) . ?
C12 H12 0.9500 . ?
C13 N1 1.339(6) . ?
C13 H13 0.9500 . ?
C14 N2 1.345(6) . ?
C14 C15 1.380(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(7) . ?
C17 H17 0.9500 . ?
C18 N2 1.344(6) . ?
C18 H18 0.9500 . ?
C19 N3 1.341(6) . ?
C19 C20 1.370(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(8) . ?
C22 H22 0.9500 . ?
C23 N3 1.347(6) . ?
C23 H23 0.9500 . ?
C24 N4 1.347(6) . ?
C24 C25 1.378(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(7) . ?
C27 H27 0.9500 . ?
C28 N4 1.337(6) . ?
C28 H28 0.9500 . ?
N1 Co1 1.968(4) . ?
N2 Co2 1.967(4) . ?
N3 Co3 1.953(4) . ?
N4 Co4 1.958(4) . ?
O1 Co2 1.867(3) . ?
O1 Co3 1.867(3) . ?
O1 Co1 1.868(3) . ?
O2 Co4 1.858(3) . ?
O2 Co2 1.875(3) . ?
O2 Co1 1.877(3) . ?
O3 Co1 1.862(3) . ?
O3 Co4 1.872(3) . ?
O3 Co3 1.873(3) . ?
O4 Co3 1.857(3) . ?
O4 Co4 1.863(3) . ?
O4 Co2 1.866(3) . ?
O5 Co1 1.987(3) . ?
O6 Co3 1.976(3) . ?
O7 Co1 1.981(3) . ?
O8 Co4 1.977(3) . ?
O9 Co2 1.954(3) . ?
O10 Co3 1.944(3) . ?
O11 Co2 1.960(3) . ?
O12 Co4 1.956(3) . ?
Co1 Co4 2.7079(9) . ?
Co1 Co3 2.7101(9) . ?
Co1 Co2 2.8288(9) . ?
Co2 Co3 2.6992(9) . ?
Co2 Co4 2.7054(9) . ?
Co3 Co4 2.8097(9) . ?
C2 F2 1.314(7) . ?
C2 F3 1.315(7) . ?
C2 F1 1.342(7) . ?
C4 F4 1.263(6) . ?
C4 F5 1.271(7) . ?
C4 F6 1.308(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C6A F6A 1.174(17) . ?
C6A F4A 1.233(17) . ?
C6A F5A 1.50(2) . ?
C8A F1A 1.183(19) . ?
C8A F2A 1.265(14) . ?
C8A F3A 1.343(18) . ?

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
O6 C1 O5 130.7(5) . . ?
O6 C1 C2A 115.5(5) . . ?
O5 C1 C2A 113.7(4) . . ?
O6 C1 C2 115.5(5) . . ?
O5 C1 C2 113.7(4) . . ?
O8 C3 O7 130.8(5) . . ?
O8 C3 C4A 113.9(4) . . ?
O7 C3 C4A 115.3(5) . . ?
O8 C3 C4 113.9(4) . . ?
O7 C3 C4 115.3(5) . . ?
O9 C5 O10 129.0(5) . . ?
O9 C5 C6A 115.9(4) . . ?
O10 C5 C6A 115.1(5) . . ?
O9 C5 C6 115.9(4) . . ?
O10 C5 C6 115.1(5) . . ?
O11 C7 O12 128.2(4) . . ?
O11 C7 C8A 116.5(4) . . ?
O12 C7 C8A 115.3(4) . . ?
O11 C7 C8 116.5(4) . . ?
O12 C7 C8 115.3(4) . . ?
N1 C9 C10 122.8(5) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 119.0(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
N1 C13 C12 123.7(5) . . ?
N1 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
N2 C14 C15 123.0(4) . . ?
N2 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 117.9(5) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N2 C18 C17 123.3(5) . . ?
N2 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
N3 C19 C20 122.8(5) . . ?
N3 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C21 119.1(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 119.0(5) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 118.5(6) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
N3 C23 C22 122.9(5) . . ?
N3 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
N4 C24 C25 122.5(5) . . ?
N4 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C26 C25 C24 119.1(5) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 119.0(5) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 119.0(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
N4 C28 C27 122.6(5) . . ?
N4 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C13 N1 C9 116.8(4) . . ?
C13 N1 Co1 119.7(3) . . ?
C9 N1 Co1 123.3(3) . . ?
C18 N2 C14 116.9(4) . . ?
C18 N2 Co2 122.6(3) . . ?
C14 N2 Co2 120.5(3) . . ?
C19 N3 C23 117.7(4) . . ?
C19 N3 Co3 120.9(4) . . ?
C23 N3 Co3 121.4(3) . . ?
C28 N4 C24 117.8(4) . . ?
C28 N4 Co4 122.7(3) . . ?
C24 N4 Co4 119.5(3) . . ?
Co2 O1 Co3 92.59(14) . . ?
Co2 O1 Co1 98.50(14) . . ?
Co3 O1 Co1 93.04(13) . . ?
Co4 O2 Co2 92.90(14) . . ?
Co4 O2 Co1 92.96(14) . . ?
Co2 O2 Co1 97.88(14) . . ?
Co1 O3 Co4 92.96(13) . . ?
Co1 O3 Co3 93.05(13) . . ?
Co4 O3 Co3 97.22(14) . . ?
Co3 O4 Co4 98.10(14) . . ?
Co3 O4 Co2 92.95(14) . . ?
Co4 O4 Co2 93.03(14) . . ?
C1 O5 Co1 120.7(3) . . ?
C1 O6 Co3 120.6(3) . . ?
C3 O7 Co1 120.1(3) . . ?
C3 O8 Co4 121.0(3) . . ?
C5 O9 Co2 121.5(3) . . ?
C5 O10 Co3 121.9(3) . . ?
C7 O11 Co2 122.3(3) . . ?
C7 O12 Co4 121.9(3) . . ?
O3 Co1 O1 86.59(13) . . ?
O3 Co1 O2 86.39(14) . . ?
O1 Co1 O2 81.76(13) . . ?
O3 Co1 N1 177.17(15) . . ?
O1 Co1 N1 96.24(15) . . ?
O2 Co1 N1 93.81(15) . . ?
O3 Co1 O7 88.13(13) . . ?
O1 Co1 O7 171.20(14) . . ?
O2 Co1 O7 90.90(13) . . ?
N1 Co1 O7 89.04(15) . . ?
O3 Co1 O5 88.02(13) . . ?
O1 Co1 O5 89.99(14) . . ?
O2 Co1 O5 170.29(14) . . ?
N1 Co1 O5 92.16(15) . . ?
O7 Co1 O5 96.86(13) . . ?
O3 Co1 Co4 43.67(10) . . ?
O1 Co1 Co4 87.30(10) . . ?
O2 Co1 Co4 43.25(10) . . ?
N1 Co1 Co4 136.08(12) . . ?
O7 Co1 Co4 84.02(9) . . ?
O5 Co1 Co4 131.69(10) . . ?
O3 Co1 Co3 43.63(9) . . ?
O1 Co1 Co3 43.48(9) . . ?
O2 Co1 Co3 87.16(10) . . ?
N1 Co1 Co3 139.19(12) . . ?
O7 Co1 Co3 131.76(10) . . ?
O5 Co1 Co3 83.31(10) . . ?
Co4 Co1 Co3 62.47(2) . . ?
O3 Co1 Co2 84.36(9) . . ?
O1 Co1 Co2 40.74(9) . . ?
O2 Co1 Co2 41.04(9) . . ?
N1 Co1 Co2 97.65(11) . . ?
O7 Co1 Co2 131.62(10) . . ?
O5 Co1 Co2 130.39(10) . . ?
Co4 Co1 Co2 58.45(2) . . ?
Co3 Co1 Co2 58.28(2) . . ?
O4 Co2 O1 86.50(13) . . ?
O4 Co2 O2 86.21(14) . . ?
O1 Co2 O2 81.82(13) . . ?
O4 Co2 O9 88.27(14) . . ?
O1 Co2 O9 90.95(13) . . ?
O2 Co2 O9 171.15(14) . . ?
O4 Co2 O11 87.06(13) . . ?
O1 Co2 O11 170.88(13) . . ?
O2 Co2 O11 91.31(14) . . ?
O9 Co2 O11 95.31(14) . . ?
O4 Co2 N2 178.86(15) . . ?
O1 Co2 N2 94.10(15) . . ?
O2 Co2 N2 94.84(15) . . ?
O9 Co2 N2 90.75(15) . . ?
O11 Co2 N2 92.45(15) . . ?
O4 Co2 Co3 43.40(10) . . ?
O1 Co2 Co3 43.72(9) . . ?
O2 Co2 Co3 87.52(10) . . ?
O9 Co2 Co3 83.72(10) . . ?
O11 Co2 Co3 130.42(10) . . ?
N2 Co2 Co3 137.05(12) . . ?
O4 Co2 Co4 43.45(10) . . ?
O1 Co2 Co4 87.40(9) . . ?
O2 Co2 Co4 43.30(10) . . ?
O9 Co2 Co4 131.71(10) . . ?
O11 Co2 Co4 83.48(9) . . ?
N2 Co2 Co4 137.52(12) . . ?
Co3 Co2 Co4 62.65(2) . . ?
O4 Co2 Co1 84.18(10) . . ?
O1 Co2 Co1 40.76(9) . . ?
O2 Co2 Co1 41.08(10) . . ?
O9 Co2 Co1 131.37(10) . . ?
O11 Co2 Co1 131.95(10) . . ?
N2 Co2 Co1 96.91(12) . . ?
Co3 Co2 Co1 58.66(2) . . ?
Co4 Co2 Co1 58.54(2) . . ?
O4 Co3 O1 86.74(13) . . ?
O4 Co3 O3 82.40(14) . . ?
O1 Co3 O3 86.28(13) . . ?
O4 Co3 O10 90.11(14) . . ?
O1 Co3 O10 89.14(13) . . ?
O3 Co3 O10 171.42(14) . . ?
O4 Co3 N3 93.76(15) . . ?
O1 Co3 N3 179.50(16) . . ?
O3 Co3 N3 93.87(15) . . ?
O10 Co3 N3 90.78(15) . . ?
O4 Co3 O6 171.96(14) . . ?
O1 Co3 O6 87.61(14) . . ?
O3 Co3 O6 91.54(13) . . ?
O10 Co3 O6 95.51(14) . . ?
N3 Co3 O6 91.91(15) . . ?
O4 Co3 Co2 43.65(9) . . ?
O1 Co3 Co2 43.70(10) . . ?
O3 Co3 Co2 87.97(9) . . ?
O10 Co3 Co2 83.72(10) . . ?
N3 Co3 Co2 136.78(12) . . ?
O6 Co3 Co2 131.25(10) . . ?
O4 Co3 Co1 87.84(10) . . ?
O1 Co3 Co1 43.48(9) . . ?
O3 Co3 Co1 43.32(9) . . ?
O10 Co3 Co1 132.62(10) . . ?
N3 Co3 Co1 136.60(12) . . ?
O6 Co3 Co1 84.13(10) . . ?
Co2 Co3 Co1 63.06(2) . . ?
O4 Co3 Co4 41.03(10) . . ?
O1 Co3 Co4 84.33(9) . . ?
O3 Co3 Co4 41.39(10) . . ?
O10 Co3 Co4 130.89(10) . . ?
N3 Co3 Co4 96.10(12) . . ?
O6 Co3 Co4 132.56(10) . . ?
Co2 Co3 Co4 58.79(2) . . ?
Co1 Co3 Co4 58.72(2) . . ?
O2 Co4 O4 86.78(13) . . ?
O2 Co4 O3 86.63(13) . . ?
O4 Co4 O3 82.24(13) . . ?
O2 Co4 O12 88.82(14) . . ?
O4 Co4 O12 90.08(14) . . ?
O3 Co4 O12 171.27(13) . . ?
O2 Co4 N4 177.80(15) . . ?
O4 Co4 N4 95.41(15) . . ?
O3 Co4 N4 93.86(15) . . ?
O12 Co4 N4 90.97(15) . . ?
O2 Co4 O8 87.36(13) . . ?
O4 Co4 O8 171.33(14) . . ?
O3 Co4 O8 91.04(14) . . ?
O12 Co4 O8 96.19(14) . . ?
N4 Co4 O8 90.49(15) . . ?
O2 Co4 Co2 43.80(9) . . ?
O4 Co4 Co2 43.52(9) . . ?
O3 Co4 Co2 87.79(9) . . ?
O12 Co4 Co2 83.78(9) . . ?
N4 Co4 Co2 138.34(12) . . ?
O8 Co4 Co2 131.14(10) . . ?
O2 Co4 Co1 43.80(10) . . ?
O4 Co4 Co1 87.78(10) . . ?
O3 Co4 Co1 43.37(9) . . ?
O12 Co4 Co1 132.61(10) . . ?
N4 Co4 Co1 136.36(12) . . ?
O8 Co4 Co1 83.57(10) . . ?
Co2 Co4 Co1 63.01(2) . . ?
O2 Co4 Co3 84.60(10) . . ?
O4 Co4 Co3 40.87(10) . . ?
O3 Co4 Co3 41.40(9) . . ?
O12 Co4 Co3 130.70(10) . . ?
N4 Co4 Co3 97.19(12) . . ?
O8 Co4 Co3 132.05(10) . . ?
Co2 Co4 Co3 58.57(2) . . ?
Co1 Co4 Co3 58.80(2) . . ?
F2 C2 F3 108.4(5) . . ?
F2 C2 F1 107.4(5) . . ?
F3 C2 F1 107.3(5) . . ?
F2 C2 C1 111.7(5) . . ?
F3 C2 C1 113.6(5) . . ?
F1 C2 C1 108.2(4) . . ?
F4 C4 F5 109.3(6) . . ?
F4 C4 F6 105.6(6) . . ?
F5 C4 F6 103.7(6) . . ?
F4 C4 C3 112.4(5) . . ?
F5 C4 C3 114.3(5) . . ?
F6 C4 C3 110.8(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2A H2A1 109.5 . . ?
C1 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C3 C4A H4A1 109.5 . . ?
C3 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
F6A C6A F4A 119.9(15) . . ?
F6A C6A F5A 105.7(18) . . ?
F4A C6A F5A 99.0(13) . . ?
F6A C6A C5 116.3(9) . . ?
F4A C6A C5 112.1(9) . . ?
F5A C6A C5 99.4(8) . . ?
F1A C8A F2A 119.3(13) . . ?
F1A C8A F3A 108.0(16) . . ?
F2A C8A F3A 105.9(11) . . ?
F1A C8A C7 108.6(10) . . ?
F2A C8A C7 110.7(7) . . ?
F3A C8A C7 102.9(8) . . ?

_refine_diff_density_max         2.123
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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 1532030'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ain832
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 Co4 N12 O8, 2(C2 H3 N)'
_chemical_formula_sum            'C50 H46 Co4 N14 O8'
_chemical_formula_weight         1206.73

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.5503(8)
_cell_length_b                   16.0178(11)
_cell_length_c                   24.6472(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.3070(10)
_cell_angle_gamma                90
_cell_volume                     4924.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.395
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            189762
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.519
_diffrn_reflns_theta_max         25.732
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9376
_reflns_number_gt                8051
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+31.3743P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9376
_refine_ls_number_parameters     761
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.095
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5777(5) 0.3478(3) 0.3046(2) 0.0354(12) Uani 1 1 d . . . . .
H1 H 0.5069 0.3646 0.3097 0.042 Uiso 1 1 calc R U . . .
C2 C 0.6142(6) 0.2655(4) 0.3127(3) 0.0561(18) Uani 1 1 d . . . . .
H2 H 0.5765 0.2177 0.3231 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7351(7) 0.2732(4) 0.2999(3) 0.0593(19) Uani 1 1 d . . . . .
C4 C 0.8169(8) 0.2230(6) 0.3005(4) 0.087(3) Uani 1 1 d . . . . .
H4 H 0.8132 0.1660 0.3106 0.105 Uiso 1 1 calc R U . . .
C5 C 0.9035(7) 0.2564(4) 0.2864(3) 0.0587(18) Uani 1 1 d . . . . .
H5 H 0.9633 0.2202 0.2858 0.070 Uiso 1 1 calc R U . . .
C6 C 0.9190(4) 0.3366(4) 0.2725(2) 0.0362(12) Uani 1 1 d . . . . .
H6 H 0.9874 0.3541 0.2637 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7462(4) 0.3596(3) 0.2853(2) 0.0304(11) Uani 1 1 d . . . . .
C15 C 0.7503(9) 0.5006(5) 0.4529(3) 0.076(3) Uani 1 1 d . . . . .
H15 H 0.8179 0.4842 0.4708 0.092 Uiso 1 1 calc R U . . .
C16 C 0.6617(10) 0.5273(6) 0.4776(4) 0.088(3) Uani 1 1 d . . . . .
H16 H 0.6570 0.5297 0.5157 0.105 Uiso 1 1 calc R U . . .
C17 C 0.5780(7) 0.5509(4) 0.4351(3) 0.059(2) Uani 1 1 d . . . . .
C18 C 0.4797(7) 0.5871(5) 0.4321(4) 0.070(2) Uani 1 1 d . . . . .
H18 H 0.4490 0.6014 0.4644 0.084 Uiso 1 1 calc R U . . .
C19 C 0.4259(6) 0.6026(4) 0.3825(4) 0.064(2) Uani 1 1 d . . . . .
H19 H 0.3570 0.6278 0.3802 0.077 Uiso 1 1 calc R U . . .
C20 C 0.4710(5) 0.5816(4) 0.3337(3) 0.0503(17) Uani 1 1 d . . . . .
H20 H 0.4312 0.5925 0.2994 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6185(5) 0.5321(4) 0.3850(2) 0.0434(14) Uani 1 1 d . . . . .
C22 C 0.7632(6) 0.3068(4) 0.1058(2) 0.0475(15) Uani 1 1 d . . . . .
H22 H 0.7007 0.2741 0.0968 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8563(6) 0.3003(4) 0.0819(3) 0.0515(16) Uani 1 1 d . . . . .
H23 H 0.8700 0.2618 0.0542 0.062 Uiso 1 1 calc R U . . .
C24 C 0.9287(5) 0.3615(4) 0.1059(2) 0.0433(14) Uani 1 1 d . . . . .
C25 C 1.0304(5) 0.3907(5) 0.0998(3) 0.0510(16) Uani 1 1 d . . . . .
H25 H 1.0726 0.3645 0.0750 0.061 Uiso 1 1 calc R U . . .
C26 C 1.0691(5) 0.4571(5) 0.1300(2) 0.0491(16) Uani 1 1 d . . . . .
H26 H 1.1372 0.4797 0.1247 0.059 Uiso 1 1 calc R U . . .
C27 C 1.0102(5) 0.4923(4) 0.1684(2) 0.0409(13) Uani 1 1 d . . . . .
H27 H 1.0400 0.5384 0.1891 0.049 Uiso 1 1 calc R U . . .
C28 C 0.8725(5) 0.4037(4) 0.1455(2) 0.0362(12) Uani 1 1 d . . . . .
C29 C 0.4889(5) 0.8071(4) 0.3266(3) 0.0487(15) Uani 1 1 d . . . . .
H29 H 0.4255 0.8252 0.3052 0.058 Uiso 1 1 calc R U . . .
C30 C 0.5144(5) 0.8230(4) 0.3810(3) 0.0479(15) Uani 1 1 d . . . . .
H30 H 0.4731 0.8544 0.4038 0.058 Uiso 1 1 calc R U . . .
C31 C 0.6133(5) 0.7840(4) 0.3968(3) 0.0408(13) Uani 1 1 d . . . . .
C32 C 0.6818(6) 0.7747(4) 0.4441(3) 0.0482(15) Uani 1 1 d . . . . .
H32 H 0.6655 0.7995 0.4772 0.058 Uiso 1 1 calc R U . . .
C33 C 0.7735(6) 0.7292(4) 0.4425(3) 0.0503(15) Uani 1 1 d . . . . .
H33 H 0.8212 0.7217 0.4748 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7971(5) 0.6939(4) 0.3936(2) 0.0431(14) Uani 1 1 d . . . . .
H34 H 0.8617 0.6630 0.3938 0.052 Uiso 1 1 calc R U . . .
C35 C 0.6444(4) 0.7445(3) 0.3488(2) 0.0344(12) Uani 1 1 d . . . . .
C36 C 0.9750(6) 0.6676(5) 0.0885(3) 0.064(2) Uani 1 1 d . . . . .
H36 H 1.0348 0.7021 0.0998 0.076 Uiso 1 1 calc R U . . .
C37 C 0.9626(6) 0.6240(6) 0.0419(3) 0.066(2) Uani 1 1 d . . . . .
H37 H 1.0108 0.6228 0.0148 0.079 Uiso 1 1 calc R U . . .
C38 C 0.8638(6) 0.5796(5) 0.0403(3) 0.0526(17) Uani 1 1 d . . . . .
C39 C 0.8051(7) 0.5239(5) 0.0066(3) 0.062(2) Uani 1 1 d . . . . .
H39 H 0.8304 0.5058 -0.0264 0.074 Uiso 1 1 calc R U . . .
C40 C 0.7095(7) 0.4950(5) 0.0213(3) 0.0588(19) Uani 1 1 d . . . . .
H40 H 0.6672 0.4583 -0.0025 0.071 Uiso 1 1 calc R U . . .
C41 C 0.6735(6) 0.5183(4) 0.0703(2) 0.0466(15) Uani 1 1 d . . . . .
H41 H 0.6070 0.4967 0.0792 0.056 Uiso 1 1 calc R U . . .
C42 C 0.8206(5) 0.6010(4) 0.0897(2) 0.0435(14) Uani 1 1 d . . . . .
C43 C 0.4727(4) 0.5311(3) 0.1802(3) 0.0384(13) Uani 1 1 d . . . . .
C44 C 0.3598(5) 0.5129(5) 0.1536(3) 0.0549(17) Uani 1 1 d . . . . .
H44A H 0.3632 0.4728 0.1238 0.082 Uiso 1 1 calc R U . . .
H44B H 0.3266 0.5648 0.1390 0.082 Uiso 1 1 calc R U . . .
H44C H 0.3168 0.4895 0.1808 0.082 Uiso 1 1 calc R U . . .
C45 C 0.9937(4) 0.6063(4) 0.3027(3) 0.0394(13) Uani 1 1 d . . . . .
C46 C 1.1057(6) 0.6224(5) 0.3300(4) 0.075(3) Uani 1 1 d . . . . .
H46A H 1.1569 0.5871 0.3133 0.112 Uiso 1 1 calc R U . . .
H46B H 1.1087 0.6092 0.3690 0.112 Uiso 1 1 calc R U . . .
H46C H 1.1242 0.6812 0.3256 0.112 Uiso 1 1 calc R U . . .
C90 C 1.0079(15) 0.3862(12) 0.4571(9) 0.163(6) Uiso 1 1 d . . . . .
C91 C 1.0495(13) 0.4105(10) 0.4078(7) 0.156(6) Uiso 1 1 d . . . . .
H91A H 0.9902 0.4265 0.3806 0.235 Uiso 1 1 calc R U . . .
H91B H 1.0887 0.3636 0.3939 0.235 Uiso 1 1 calc R U . . .
H91C H 1.0982 0.4580 0.4151 0.235 Uiso 1 1 calc R U . . .
N1 N 0.6518(4) 0.4012(3) 0.28883(17) 0.0303(9) Uani 1 1 d . . . . .
N2 N 0.8375(3) 0.3923(3) 0.27083(16) 0.0276(9) Uani 1 1 d . . . . .
N5 N 0.5684(4) 0.5467(3) 0.3351(2) 0.0351(11) Uani 1 1 d . . . . .
N6 N 0.7197(6) 0.5026(4) 0.3962(2) 0.0655(18) Uani 1 1 d . . . . .
H6A H 0.7609 0.4869 0.3713 0.079 Uiso 1 1 calc R U . . .
N7 N 0.9120(4) 0.4645(3) 0.17796(18) 0.0317(9) Uani 1 1 d . . . . .
N8 N 0.7747(4) 0.3688(3) 0.14550(19) 0.0396(11) Uani 1 1 d . . . . .
N9 N 0.7335(4) 0.7010(3) 0.3458(2) 0.0349(10) Uani 1 1 d . . . . .
N10 N 0.5699(4) 0.7607(3) 0.3077(2) 0.0401(11) Uani 1 1 d . . . . .
N11 N 0.7292(4) 0.5705(3) 0.10601(19) 0.0383(11) Uani 1 1 d . . . . .
N12 N 0.8881(4) 0.6552(4) 0.1181(2) 0.0493(13) Uani 1 1 d . . . . .
N90 N 0.9681(15) 0.3781(12) 0.5039(8) 0.215(7) Uiso 1 1 d . . . . .
O1 O 0.7742(3) 0.5436(2) 0.29961(13) 0.0242(7) Uani 1 1 d . . . . .
O2 O 0.6999(3) 0.4912(2) 0.20570(13) 0.0245(7) Uani 1 1 d . . . . .
O3 O 0.6373(3) 0.6301(2) 0.24476(13) 0.0249(7) Uani 1 1 d . . . . .
O4 O 0.8211(3) 0.6140(2) 0.21212(14) 0.0268(7) Uani 1 1 d . . . . .
O6 O 0.4954(3) 0.5023(2) 0.22743(16) 0.0342(8) Uani 1 1 d . . . . .
O7 O 0.5318(3) 0.5742(2) 0.15165(16) 0.0377(9) Uani 1 1 d . . . . .
O8 O 0.9777(3) 0.5360(2) 0.27933(15) 0.0348(8) Uani 1 1 d . . . . .
O9 O 0.9269(3) 0.6653(2) 0.30526(17) 0.0383(9) Uani 1 1 d . . . . .
Co1 Co 0.63426(5) 0.51772(4) 0.26807(3) 0.02663(17) Uani 1 1 d . . . . .
Co2 Co 0.83984(5) 0.50528(4) 0.24024(3) 0.02613(17) Uani 1 1 d . . . . .
Co3 Co 0.77690(5) 0.65605(4) 0.27624(3) 0.02845(18) Uani 1 1 d . . . . .
Co4 Co 0.68014(6) 0.60026(4) 0.17720(3) 0.03020(18) Uani 1 1 d . . . . .
N3 N 0.7704(17) 0.7644(8) 0.2472(6) 0.022(3) Uani 0.603(19) 1 d . . P A 1
N4 N 0.674(4) 0.720(3) 0.1615(12) 0.026(4) Uani 0.603(19) 1 d . . P A 1
C8 C 0.8029(19) 0.8398(13) 0.2647(6) 0.034(2) Uani 0.603(19) 1 d . . P A 1
H8 H 0.8393 0.8485 0.3001 0.041 Uiso 0.603(19) 1 calc R U P A 1
C9 C 0.7805(16) 0.9049(11) 0.2281(6) 0.035(4) Uani 0.603(19) 1 d . . P A 1
H9 H 0.7965 0.9625 0.2333 0.042 Uiso 0.603(19) 1 calc R U P A 1
C10 C 0.7272(10) 0.8645(9) 0.1802(5) 0.037(3) Uani 0.603(19) 1 d . . P A 1
C11 C 0.6767(9) 0.8870(9) 0.1300(6) 0.046(3) Uani 0.603(19) 1 d . . P A 1
H11 H 0.6762 0.9433 0.1179 0.056 Uiso 0.603(19) 1 calc R U P A 1
C12 C 0.6294(14) 0.8279(16) 0.0994(10) 0.050(8) Uani 0.603(19) 1 d . . P A 1
H12 H 0.5969 0.8457 0.0648 0.060 Uiso 0.603(19) 1 calc R U P A 1
C13 C 0.6196(17) 0.7447(15) 0.1098(9) 0.028(4) Uani 0.603(19) 1 d . U P A 1
H13 H 0.5807 0.7070 0.0853 0.034 Uiso 0.603(19) 1 calc R U P A 1
C14 C 0.7237(14) 0.7773(7) 0.1955(7) 0.024(4) Uani 0.603(19) 1 d . . P A 1
C14A C 0.708(2) 0.7762(9) 0.1810(10) 0.024(4) Uani 0.397(19) 1 d G . P A 2
C10A C 0.6955(14) 0.8550(11) 0.1575(7) 0.044(6) Uani 0.397(19) 1 d G . P A 2
C11A C 0.7417(12) 0.9241(9) 0.1849(8) 0.053(6) Uani 0.397(19) 1 d G . P A 2
H11A H 0.7333 0.9780 0.1689 0.063 Uiso 0.397(19) 1 calc R U P A 2
C12A C 0.800(2) 0.9144(14) 0.2357(9) 0.060(12) Uani 0.397(19) 1 d G . P A 2
H12A H 0.8320 0.9617 0.2544 0.072 Uiso 0.397(19) 1 calc R U P A 2
C13A C 0.813(3) 0.8356(17) 0.2591(8) 0.034(2) Uani 0.397(19) 1 d G . P A 2
H13A H 0.8528 0.8290 0.2939 0.041 Uiso 0.397(19) 1 calc R U P A 2
N3A N 0.766(3) 0.7665(12) 0.2318(9) 0.022(3) Uani 0.397(19) 1 d G . P A 2
N4A N 0.666(6) 0.711(4) 0.150(2) 0.026(4) Uani 0.397(19) 1 d . . P A 2
C8A C 0.637(3) 0.754(3) 0.108(2) 0.059(14) Uani 0.397(19) 1 d . U P A 2
H8A H 0.6111 0.7220 0.0775 0.070 Uiso 0.397(19) 1 calc R U P A 2
C9A C 0.635(3) 0.837(3) 0.0987(14) 0.071(16) Uani 0.397(19) 1 d . . P A 2
H9A H 0.6079 0.8713 0.0687 0.085 Uiso 0.397(19) 1 calc R U P A 2
N80 N 0.4252(13) 0.7088(13) 0.0099(5) 0.119(7) Uani 0.647(14) 1 d . . P B 3
C80 C 0.3596(13) 0.7418(12) 0.0301(5) 0.073(5) Uani 0.647(14) 1 d . . P B 3
C81 C 0.283(5) 0.796(3) 0.0503(14) 0.27(4) Uani 0.647(14) 1 d . . P B 3
H81A H 0.2414 0.8244 0.0196 0.398 Uiso 0.647(14) 1 calc R U P B 3
H81B H 0.3206 0.8384 0.0743 0.398 Uiso 0.647(14) 1 calc R U P B 3
H81C H 0.2349 0.7641 0.0709 0.398 Uiso 0.647(14) 1 calc R U P B 3
N80A N 0.222(3) 0.662(2) 0.0655(10) 0.131(14) Uani 0.353(14) 1 d . . P B 4
C80A C 0.266(2) 0.728(2) 0.0562(10) 0.068(8) Uani 0.353(14) 1 d . . P B 4
C81A C 0.296(5) 0.786(3) 0.050(2) 0.13(3) Uani 0.353(14) 1 d . . P B 4
H81D H 0.3054 0.8167 0.0840 0.192 Uiso 0.353(14) 1 calc R U P B 4
H81E H 0.2450 0.8159 0.0234 0.192 Uiso 0.353(14) 1 calc R U P B 4
H81F H 0.3646 0.7806 0.0347 0.192 Uiso 0.353(14) 1 calc R U P B 4
H8N H 0.718(5) 0.390(4) 0.167(3) 0.050(19) Uiso 1 1 d . . . . .
H10N H 0.574(6) 0.737(5) 0.274(3) 0.07(2) Uiso 1 1 d . . . . .
H12N H 0.887(7) 0.671(6) 0.159(4) 0.09(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.352(6) . ?
C1 C2 1.404(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.588(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.302(12) . ?
C3 C7 1.440(8) . ?
C4 C5 1.293(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.349(9) . ?
C5 H5 0.9500 . ?
C6 N2 1.355(7) . ?
C6 H6 0.9500 . ?
C7 N2 1.344(7) . ?
C7 N1 1.371(7) . ?
C15 C16 1.391(13) . ?
C15 N6 1.408(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.449(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.359(12) . ?
C17 C21 1.417(8) . ?
C18 C19 1.352(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.424(9) . ?
C19 H19 0.9500 . ?
C20 N5 1.340(8) . ?
C20 H20 0.9500 . ?
C21 N5 1.339(8) . ?
C21 N6 1.355(9) . ?
C22 C23 1.369(9) . ?
C22 N8 1.390(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.421(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(9) . ?
C24 C28 1.434(8) . ?
C25 C26 1.357(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(8) . ?
C26 H26 0.9500 . ?
C27 N7 1.355(7) . ?
C27 H27 0.9500 . ?
C28 N7 1.322(7) . ?
C28 N8 1.349(8) . ?
C29 C30 1.368(9) . ?
C29 N10 1.382(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.406(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(9) . ?
C31 C35 1.433(8) . ?
C32 C33 1.366(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(9) . ?
C33 H33 0.9500 . ?
C34 N9 1.352(8) . ?
C34 H34 0.9500 . ?
C35 N9 1.326(7) . ?
C35 N10 1.327(8) . ?
C36 C37 1.340(11) . ?
C36 N12 1.391(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.425(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(11) . ?
C38 C42 1.426(8) . ?
C39 C40 1.372(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(9) . ?
C40 H40 0.9500 . ?
C41 N11 1.351(8) . ?
C41 H41 0.9500 . ?
C42 N11 1.349(8) . ?
C42 N12 1.354(9) . ?
C43 O6 1.255(7) . ?
C43 O7 1.280(7) . ?
C43 C44 1.523(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O9 1.270(7) . ?
C45 O8 1.271(7) . ?
C45 C46 1.513(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C90 N90 1.31(2) . ?
C90 C91 1.43(2) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
N1 Co1 1.941(4) . ?
N2 Co2 1.962(4) . ?
N5 Co1 1.983(4) . ?
N6 H6A 0.8800 . ?
N7 Co2 1.977(4) . ?
N8 H8N 1.00(7) . ?
N9 Co3 1.991(5) . ?
N10 H10N 0.92(8) . ?
N11 Co4 1.980(5) . ?
N12 H12N 1.05(9) . ?
O1 Co2 1.860(3) . ?
O1 Co1 1.887(3) . ?
O1 Co3 1.893(3) . ?
O2 Co1 1.871(3) . ?
O2 Co2 1.879(3) . ?
O2 Co4 1.890(3) . ?
O3 Co4 1.868(3) . ?
O3 Co3 1.882(3) . ?
O3 Co1 1.892(3) . ?
O4 Co3 1.858(3) . ?
O4 Co2 1.879(3) . ?
O4 Co4 1.893(4) . ?
O6 Co1 1.928(4) . ?
O7 Co4 1.944(4) . ?
O8 Co2 1.949(4) . ?
O9 Co3 1.945(4) . ?
Co1 Co4 2.7165(10) . ?
Co1 Co2 2.7488(9) . ?
Co1 Co3 2.8418(9) . ?
Co2 Co3 2.7198(9) . ?
Co2 Co4 2.8393(10) . ?
Co3 N3 1.876(12) . ?
Co3 N3A 2.077(14) . ?
Co3 Co4 2.7534(10) . ?
Co4 N4A 1.89(8) . ?
Co4 N4 1.96(5) . ?
N3 C8 1.330(12) . ?
N3 C14 1.360(11) . ?
N4 C14 1.34(3) . ?
N4 C13 1.43(4) . ?
C8 C9 1.387(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.45(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(17) . ?
C10 C14 1.448(15) . ?
C11 C12 1.31(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.36(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14A N4A 1.37(5) . ?
C14A C10A 1.3900 . ?
C14A N3A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C9A 1.59(4) . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A N3A 1.3900 . ?
C13A H13A 0.9500 . ?
N4A C8A 1.26(8) . ?
C8A C9A 1.35(6) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
N80 C80 1.14(2) . ?
C80 C81 1.43(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
N80A C80A 1.21(4) . ?
C80A C81A 1.03(7) . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?

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 114.3(5) . . ?
N1 C1 H1 122.9 . . ?
C2 C1 H1 122.9 . . ?
C1 C2 C3 101.7(5) . . ?
C1 C2 H2 129.2 . . ?
C3 C2 H2 129.2 . . ?
C4 C3 C7 119.8(8) . . ?
C4 C3 C2 136.0(7) . . ?
C7 C3 C2 104.2(6) . . ?
C5 C4 C3 115.3(9) . . ?
C5 C4 H4 122.4 . . ?
C3 C4 H4 122.4 . . ?
C4 C5 C6 127.7(8) . . ?
C4 C5 H5 116.2 . . ?
C6 C5 H5 116.2 . . ?
C5 C6 N2 120.4(6) . . ?
C5 C6 H6 119.8 . . ?
N2 C6 H6 119.8 . . ?
N2 C7 N1 126.5(5) . . ?
N2 C7 C3 123.4(6) . . ?
N1 C7 C3 110.1(5) . . ?
C16 C15 N6 106.5(9) . . ?
C16 C15 H15 126.8 . . ?
N6 C15 H15 126.8 . . ?
C15 C16 C17 108.4(7) . . ?
C15 C16 H16 125.8 . . ?
C17 C16 H16 125.8 . . ?
C18 C17 C21 116.9(8) . . ?
C18 C17 C16 137.2(7) . . ?
C21 C17 C16 105.8(7) . . ?
C19 C18 C17 119.3(7) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.9(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
N5 C20 C19 121.5(7) . . ?
N5 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
N5 C21 N6 125.6(5) . . ?
N5 C21 C17 125.9(7) . . ?
N6 C21 C17 108.4(6) . . ?
C23 C22 N8 109.3(6) . . ?
C23 C22 H22 125.4 . . ?
N8 C22 H22 125.4 . . ?
C22 C23 C24 107.8(6) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 H23 126.1 . . ?
C25 C24 C23 138.1(6) . . ?
C25 C24 C28 116.3(6) . . ?
C23 C24 C28 105.6(6) . . ?
C26 C25 C24 119.0(6) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 120.5(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
N7 C27 C26 123.4(6) . . ?
N7 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
N7 C28 N8 125.8(5) . . ?
N7 C28 C24 125.5(5) . . ?
N8 C28 C24 108.7(5) . . ?
C30 C29 N10 109.2(6) . . ?
C30 C29 H29 125.4 . . ?
N10 C29 H29 125.4 . . ?
C29 C30 C31 107.0(5) . . ?
C29 C30 H30 126.5 . . ?
C31 C30 H30 126.5 . . ?
C32 C31 C30 137.0(6) . . ?
C32 C31 C35 116.7(5) . . ?
C30 C31 C35 106.3(5) . . ?
C33 C32 C31 118.8(6) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 120.1(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
N9 C34 C33 123.9(6) . . ?
N9 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
N9 C35 N10 126.0(5) . . ?
N9 C35 C31 125.8(6) . . ?
N10 C35 C31 108.1(5) . . ?
C37 C36 N12 110.6(7) . . ?
C37 C36 H36 124.7 . . ?
N12 C36 H36 124.7 . . ?
C36 C37 C38 107.5(6) . . ?
C36 C37 H37 126.2 . . ?
C38 C37 H37 126.2 . . ?
C39 C38 C37 138.2(7) . . ?
C39 C38 C42 116.2(6) . . ?
C37 C38 C42 105.6(6) . . ?
C40 C39 C38 119.0(7) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 121.2(7) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
N11 C41 C40 122.6(6) . . ?
N11 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
N11 C42 N12 125.6(5) . . ?
N11 C42 C38 125.7(6) . . ?
N12 C42 C38 108.7(6) . . ?
O6 C43 O7 128.4(5) . . ?
O6 C43 C44 115.8(5) . . ?
O7 C43 C44 115.7(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 O8 127.6(5) . . ?
O9 C45 C46 115.9(5) . . ?
O8 C45 C46 116.4(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N90 C90 C91 170(2) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C1 N1 C7 109.7(4) . . ?
C1 N1 Co1 128.5(4) . . ?
C7 N1 Co1 121.7(3) . . ?
C7 N2 C6 113.4(4) . . ?
C7 N2 Co2 120.8(3) . . ?
C6 N2 Co2 125.2(4) . . ?
C21 N5 C20 115.5(5) . . ?
C21 N5 Co1 121.9(4) . . ?
C20 N5 Co1 122.6(5) . . ?
C21 N6 C15 110.9(7) . . ?
C21 N6 H6A 124.6 . . ?
C15 N6 H6A 124.6 . . ?
C28 N7 C27 115.1(5) . . ?
C28 N7 Co2 122.8(4) . . ?
C27 N7 Co2 122.0(4) . . ?
C28 N8 C22 108.6(5) . . ?
C28 N8 H8N 124(4) . . ?
C22 N8 H8N 127(4) . . ?
C35 N9 C34 114.6(5) . . ?
C35 N9 Co3 123.3(4) . . ?
C34 N9 Co3 121.9(4) . . ?
C35 N10 C29 109.3(5) . . ?
C35 N10 H10N 120(5) . . ?
C29 N10 H10N 130(5) . . ?
C42 N11 C41 115.2(5) . . ?
C42 N11 Co4 122.3(4) . . ?
C41 N11 Co4 122.5(4) . . ?
C42 N12 C36 107.6(6) . . ?
C42 N12 H12N 126(5) . . ?
C36 N12 H12N 125(5) . . ?
Co2 O1 Co1 94.36(15) . . ?
Co2 O1 Co3 92.88(14) . . ?
Co1 O1 Co3 97.50(15) . . ?
Co1 O2 Co2 94.27(15) . . ?
Co1 O2 Co4 92.49(14) . . ?
Co2 O2 Co4 97.77(15) . . ?
Co4 O3 Co3 94.48(14) . . ?
Co4 O3 Co1 92.53(14) . . ?
Co3 O3 Co1 97.69(15) . . ?
Co3 O4 Co2 93.41(15) . . ?
Co3 O4 Co4 94.45(14) . . ?
Co2 O4 Co4 97.67(16) . . ?
C43 O6 Co1 122.3(3) . . ?
C43 O7 Co4 122.0(4) . . ?
C45 O8 Co2 122.4(3) . . ?
C45 O9 Co3 122.9(4) . . ?
O2 Co1 O1 85.08(14) . . ?
O2 Co1 O3 86.65(14) . . ?
O1 Co1 O3 82.36(14) . . ?
O2 Co1 O6 89.92(15) . . ?
O1 Co1 O6 171.65(15) . . ?
O3 Co1 O6 90.68(15) . . ?
O2 Co1 N1 87.16(16) . . ?
O1 Co1 N1 91.65(17) . . ?
O3 Co1 N1 171.73(16) . . ?
O6 Co1 N1 94.79(17) . . ?
O2 Co1 N5 178.50(18) . . ?
O1 Co1 N5 93.42(17) . . ?
O3 Co1 N5 93.14(16) . . ?
O6 Co1 N5 91.56(18) . . ?
N1 Co1 N5 92.91(18) . . ?
O2 Co1 Co4 44.03(10) . . ?
O1 Co1 Co4 87.76(10) . . ?
O3 Co1 Co4 43.38(10) . . ?
O6 Co1 Co4 84.00(11) . . ?
N1 Co1 Co4 131.08(12) . . ?
N5 Co1 Co4 135.98(13) . . ?
O2 Co1 Co2 42.97(10) . . ?
O1 Co1 Co2 42.44(9) . . ?
O3 Co1 Co2 86.69(10) . . ?
O6 Co1 Co2 132.90(11) . . ?
N1 Co1 Co2 85.04(13) . . ?
N5 Co1 Co2 135.54(15) . . ?
Co4 Co1 Co2 62.60(2) . . ?
O2 Co1 Co3 84.52(10) . . ?
O1 Co1 Co3 41.33(10) . . ?
O3 Co1 Co3 41.03(10) . . ?
O6 Co1 Co3 131.55(11) . . ?
N1 Co1 Co3 132.72(13) . . ?
N5 Co1 Co3 94.34(12) . . ?
Co4 Co1 Co3 59.34(2) . . ?
Co2 Co1 Co3 58.19(2) . . ?
O1 Co2 O4 86.35(14) . . ?
O1 Co2 O2 85.62(14) . . ?
O4 Co2 O2 82.61(15) . . ?
O1 Co2 O8 88.49(15) . . ?
O4 Co2 O8 90.97(16) . . ?
O2 Co2 O8 171.54(15) . . ?
O1 Co2 N2 88.58(16) . . ?
O4 Co2 N2 171.81(16) . . ?
O2 Co2 N2 90.60(16) . . ?
O8 Co2 N2 95.32(17) . . ?
O1 Co2 N7 179.01(17) . . ?
O4 Co2 N7 93.96(16) . . ?
O2 Co2 N7 95.36(17) . . ?
O8 Co2 N7 90.57(17) . . ?
N2 Co2 N7 91.21(17) . . ?
O1 Co2 Co3 44.04(10) . . ?
O4 Co2 Co3 42.99(10) . . ?
O2 Co2 Co3 87.95(10) . . ?
O8 Co2 Co3 83.59(11) . . ?
N2 Co2 Co3 132.57(12) . . ?
N7 Co2 Co3 136.12(13) . . ?
O1 Co2 Co1 43.20(10) . . ?
O4 Co2 Co1 86.67(10) . . ?
O2 Co2 Co1 42.75(10) . . ?
O8 Co2 Co1 131.68(11) . . ?
N2 Co2 Co1 85.24(12) . . ?
N7 Co2 Co1 137.75(14) . . ?
Co3 Co2 Co1 62.62(2) . . ?
O1 Co2 Co4 84.66(11) . . ?
O4 Co2 Co4 41.35(11) . . ?
O2 Co2 Co4 41.26(10) . . ?
O8 Co2 Co4 132.09(12) . . ?
N2 Co2 Co4 131.70(13) . . ?
N7 Co2 Co4 96.20(13) . . ?
Co3 Co2 Co4 59.33(3) . . ?
Co1 Co2 Co4 58.14(2) . . ?
O4 Co3 N3 90.9(5) . . ?
O4 Co3 O3 85.44(15) . . ?
N3 Co3 O3 92.7(7) . . ?
O4 Co3 O1 86.01(14) . . ?
N3 Co3 O1 174.5(6) . . ?
O3 Co3 O1 82.45(14) . . ?
O4 Co3 O9 88.48(16) . . ?
N3 Co3 O9 94.0(7) . . ?
O3 Co3 O9 171.03(15) . . ?
O1 Co3 O9 90.56(16) . . ?
O4 Co3 N9 178.50(18) . . ?
N3 Co3 N9 89.4(5) . . ?
O3 Co3 N9 96.00(17) . . ?
O1 Co3 N9 93.77(16) . . ?
O9 Co3 N9 90.04(18) . . ?
O4 Co3 N3A 82.4(7) . . ?
O3 Co3 N3A 88.2(10) . . ?
O1 Co3 N3A 165.6(8) . . ?
O9 Co3 N3A 97.6(10) . . ?
N9 Co3 N3A 98.0(7) . . ?
O4 Co3 Co2 43.60(10) . . ?
N3 Co3 Co2 134.4(5) . . ?
O3 Co3 Co2 87.72(10) . . ?
O1 Co3 Co2 43.09(9) . . ?
O9 Co3 Co2 83.33(11) . . ?
N9 Co3 Co2 135.95(13) . . ?
N3A Co3 Co2 126.0(7) . . ?
O4 Co3 Co4 43.27(11) . . ?
N3 Co3 Co4 88.0(6) . . ?
O3 Co3 Co4 42.55(10) . . ?
O1 Co3 Co4 86.56(10) . . ?
O9 Co3 Co4 131.75(12) . . ?
N9 Co3 Co4 138.21(14) . . ?
N3A Co3 Co4 79.2(8) . . ?
Co2 Co3 Co4 62.50(3) . . ?
O4 Co3 Co1 84.33(11) . . ?
N3 Co3 Co1 133.9(6) . . ?
O3 Co3 Co1 41.28(10) . . ?
O1 Co3 Co1 41.17(10) . . ?
O9 Co3 Co1 131.49(12) . . ?
N9 Co3 Co1 96.48(13) . . ?
N3A Co3 Co1 128.6(9) . . ?
Co2 Co3 Co1 59.19(2) . . ?
Co4 Co3 Co1 58.06(2) . . ?
O3 Co4 O2 86.81(14) . . ?
O3 Co4 N4A 92.8(16) . . ?
O2 Co4 N4A 178(2) . . ?
O3 Co4 O4 84.88(14) . . ?
O2 Co4 O4 81.95(14) . . ?
N4A Co4 O4 96(2) . . ?
O3 Co4 O7 89.14(16) . . ?
O2 Co4 O7 90.21(16) . . ?
N4A Co4 O7 92(2) . . ?
O4 Co4 O7 170.37(16) . . ?
O3 Co4 N4 85.2(9) . . ?
O2 Co4 N4 168.7(8) . . ?
O4 Co4 N4 89.4(12) . . ?
O7 Co4 N4 97.6(12) . . ?
O3 Co4 N11 178.41(19) . . ?
O2 Co4 N11 93.77(17) . . ?
N4A Co4 N11 86.5(16) . . ?
O4 Co4 N11 93.73(18) . . ?
O7 Co4 N11 92.34(19) . . ?
N4 Co4 N11 94.0(10) . . ?
O3 Co4 Co1 44.09(10) . . ?
O2 Co4 Co1 43.49(10) . . ?
N4A Co4 Co1 136.5(17) . . ?
O4 Co4 Co1 87.34(10) . . ?
O7 Co4 Co1 83.12(12) . . ?
N4 Co4 Co1 129.3(9) . . ?
N11 Co4 Co1 136.71(14) . . ?
O3 Co4 Co3 42.97(10) . . ?
O2 Co4 Co3 86.75(10) . . ?
N4A Co4 Co3 91.5(13) . . ?
O4 Co4 Co3 42.28(10) . . ?
O7 Co4 Co3 132.10(12) . . ?
N4 Co4 Co3 82.0(7) . . ?
N11 Co4 Co3 135.56(15) . . ?
Co1 Co4 Co3 62.60(3) . . ?
O3 Co4 Co2 84.51(10) . . ?
O2 Co4 Co2 40.97(10) . . ?
N4A Co4 Co2 137(2) . . ?
O4 Co4 Co2 40.98(10) . . ?
O7 Co4 Co2 130.94(12) . . ?
N4 Co4 Co2 130.0(11) . . ?
N11 Co4 Co2 94.96(14) . . ?
Co1 Co4 Co2 59.26(2) . . ?
Co3 Co4 Co2 58.17(2) . . ?
C8 N3 C14 104.6(10) . . ?
C8 N3 Co3 135.8(12) . . ?
C14 N3 Co3 119.6(11) . . ?
C14 N4 C13 121(4) . . ?
C14 N4 Co4 123(2) . . ?
C13 N4 Co4 117(2) . . ?
N3 C8 C9 116.1(12) . . ?
N3 C8 H8 122.0 . . ?
C9 C8 H8 122.0 . . ?
C8 C9 C10 103.7(13) . . ?
C8 C9 H9 128.2 . . ?
C10 C9 H9 128.2 . . ?
C11 C10 C9 138.1(13) . . ?
C11 C10 C14 117.6(14) . . ?
C9 C10 C14 104.1(12) . . ?
C12 C11 C10 117.6(16) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C13 130(2) . . ?
C11 C12 H12 115.0 . . ?
C13 C12 H12 115.0 . . ?
C12 C13 N4 113(3) . . ?
C12 C13 H13 123.5 . . ?
N4 C13 H13 123.5 . . ?
N4 C14 N3 127(2) . . ?
N4 C14 C10 121(2) . . ?
N3 C14 C10 111.6(11) . . ?
N4A C14A C10A 117(3) . . ?
N4A C14A N3A 123(3) . . ?
C10A C14A N3A 120.0 . . ?
C11A C10A C14A 120.0 . . ?
C11A C10A C9A 136(2) . . ?
C14A C10A C9A 104(2) . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
N3A C13A C12A 120.0 . . ?
N3A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A N3A C14A 120.0 . . ?
C13A N3A Co3 115.1(15) . . ?
C14A N3A Co3 124.5(16) . . ?
C8A N4A C14A 95(6) . . ?
C8A N4A Co4 145(4) . . ?
C14A N4A Co4 120(4) . . ?
N4A C8A C9A 134(5) . . ?
N4A C8A H8A 113.2 . . ?
C9A C8A H8A 113.2 . . ?
C8A C9A C10A 91(3) . . ?
C8A C9A H9A 134.6 . . ?
C10A C9A H9A 134.6 . . ?
N80 C80 C81 169(3) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C81A C80A N80A 174(5) . . ?
C80A C81A H81D 109.5 . . ?
C80A C81A H81E 109.5 . . ?
H81D C81A H81E 109.5 . . ?
C80A C81A H81F 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?

_refine_diff_density_max         1.829
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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 1532026'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ain778b
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cl4 Co4 N4 O12, 3(C H2 Cl2)'
_chemical_formula_sum            'C31 H34 Cl10 Co4 N4 O12'
_chemical_formula_weight         1244.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.022(5)
_cell_length_b                   15.858(5)
_cell_length_c                   19.859(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 110.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4445(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.129
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            69889
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.482
_diffrn_reflns_theta_max         25.728
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8464
_reflns_number_gt                7097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+17.7804P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         8464
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2076(2) 0.6077(2) 0.66697(19) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.1390(3) 0.5348(2) 0.6422(2) 0.0202(8) Uani 1 1 d . . . . .
H2A H 0.0749 0.5537 0.6392 0.024 Uiso 1 1 calc R U . . .
H2B H 0.1584 0.4888 0.6780 0.024 Uiso 1 1 calc R U . . .
C3 C 0.1826(2) 0.9136(2) 0.71786(18) 0.0151(7) Uani 1 1 d . . . . .
C4 C 0.1060(3) 0.9760(2) 0.7193(2) 0.0192(8) Uani 1 1 d . . . . .
H4A H 0.1259 1.0340 0.7125 0.023 Uiso 1 1 calc R U . . .
H4B H 0.0974 0.9735 0.7665 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5347(3) 0.9363(2) 0.7899(2) 0.0173(8) Uani 1 1 d . . . . .
C6 C 0.6102(3) 1.0052(3) 0.8135(2) 0.0264(9) Uani 1 1 d . . . . .
H6A H 0.5996 1.0466 0.7743 0.032 Uiso 1 1 calc R U . . .
H6B H 0.6735 0.9797 0.8232 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5534(2) 0.6351(2) 0.7408(2) 0.0165(7) Uani 1 1 d . . . . .
C8 C 0.6310(3) 0.5727(2) 0.7415(2) 0.0225(8) Uani 1 1 d . . . . .
H8A H 0.6275 0.5620 0.6916 0.027 Uiso 1 1 calc R U . . .
H8B H 0.6192 0.5186 0.7619 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4317(3) 0.7332(2) 0.5501(2) 0.0222(8) Uani 1 1 d . . . . .
H9 H 0.4886 0.7477 0.5877 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4304(3) 0.7379(3) 0.4806(2) 0.0274(9) Uani 1 1 d . . . . .
H10 H 0.4852 0.7547 0.4705 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3481(3) 0.7177(3) 0.4262(2) 0.0276(9) Uani 1 1 d . . . . .
H11 H 0.3453 0.7197 0.3777 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2691(3) 0.6944(3) 0.4428(2) 0.0247(9) Uani 1 1 d . . . . .
H12 H 0.2110 0.6817 0.4059 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2764(3) 0.6900(2) 0.5137(2) 0.0201(8) Uani 1 1 d . . . . .
H13 H 0.2228 0.6726 0.5251 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4077(3) 0.9698(2) 0.5910(2) 0.0221(8) Uani 1 1 d . . . . .
H14 H 0.4611 0.9863 0.6308 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3975(3) 1.0020(3) 0.5244(2) 0.0293(10) Uani 1 1 d . . . . .
H15 H 0.4419 1.0416 0.5188 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3221(3) 0.9761(3) 0.4659(2) 0.0301(10) Uani 1 1 d . . . . .
H16 H 0.3148 0.9964 0.4193 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2573(3) 0.9201(3) 0.4763(2) 0.0254(9) Uani 1 1 d . . . . .
H17 H 0.2048 0.9012 0.4369 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2703(3) 0.8922(2) 0.5444(2) 0.0190(8) Uani 1 1 d . . . . .
H18 H 0.2249 0.8548 0.5515 0.023 Uiso 1 1 calc R U . . .
C19 C 0.2705(3) 0.6443(2) 0.8680(2) 0.0184(8) Uani 1 1 d . . . . .
H19 H 0.2695 0.6010 0.8347 0.022 Uiso 1 1 calc R U . . .
C20 C 0.2742(3) 0.6221(2) 0.9359(2) 0.0233(8) Uani 1 1 d . . . . .
H20 H 0.2768 0.5644 0.9494 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2740(3) 0.6846(3) 0.9845(2) 0.0274(9) Uani 1 1 d . . . . .
H21 H 0.2767 0.6705 1.0316 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2699(3) 0.7674(3) 0.9631(2) 0.0265(9) Uani 1 1 d . . . . .
H22 H 0.2691 0.8116 0.9952 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2670(3) 0.7854(2) 0.8944(2) 0.0201(8) Uani 1 1 d . . . . .
H23 H 0.2640 0.8428 0.8800 0.024 Uiso 1 1 calc R U . . .
C24 C 0.5049(3) 0.8101(2) 0.9431(2) 0.0196(8) Uani 1 1 d . . . . .
H24 H 0.4957 0.8661 0.9251 0.024 Uiso 1 1 calc R U . . .
C25 C 0.5239(3) 0.7973(3) 1.0155(2) 0.0233(8) Uani 1 1 d . . . . .
H25 H 0.5271 0.8439 1.0463 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5382(3) 0.7161(3) 1.0428(2) 0.0228(8) Uani 1 1 d . . . . .
H26 H 0.5522 0.7058 1.0924 0.027 Uiso 1 1 calc R U . . .
C27 C 0.5314(3) 0.6501(2) 0.9951(2) 0.0232(8) Uani 1 1 d . . . . .
H27 H 0.5401 0.5935 1.0118 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5118(3) 0.6674(2) 0.9236(2) 0.0192(8) Uani 1 1 d . . . . .
H28 H 0.5071 0.6218 0.8916 0.023 Uiso 1 1 calc R U . . .
C29 C 0.6692(3) 0.7992(3) 0.7004(2) 0.0311(10) Uani 1 1 d . . . . .
H29A H 0.6036 0.7951 0.7009 0.037 Uiso 1 1 calc R U . A 1
H29B H 0.7119 0.7732 0.7451 0.037 Uiso 1 1 calc R U . A 1
C30 C 0.4011(4) 0.4928(3) 0.5583(3) 0.0361(11) Uani 1 1 d . . . . .
H30A H 0.3437 0.5096 0.5687 0.043 Uiso 1 1 calc R U . . .
H30B H 0.4423 0.5431 0.5644 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4798(4) 1.2221(4) 0.7321(3) 0.0483(13) Uani 1 1 d . . . . .
H31A H 0.4330 1.2685 0.7176 0.058 Uiso 1 1 calc R U . . .
H31B H 0.4571 1.1805 0.7597 0.058 Uiso 1 1 calc R U . . .
N1 N 0.3571(2) 0.70952(18) 0.56760(16) 0.0152(6) Uani 1 1 d . . . . .
N2 N 0.3448(2) 0.91580(19) 0.60186(17) 0.0169(6) Uani 1 1 d . . . . .
N3 N 0.2682(2) 0.72543(19) 0.84720(16) 0.0154(6) Uani 1 1 d . . . . .
N4 N 0.4990(2) 0.74613(18) 0.89737(16) 0.0151(6) Uani 1 1 d . . . . .
O1 O 0.27709(16) 0.78113(15) 0.66272(13) 0.0131(5) Uani 1 1 d . . . . .
O2 O 0.44879(16) 0.79301(15) 0.69928(13) 0.0130(5) Uani 1 1 d . . . . .
O3 O 0.37869(16) 0.68628(14) 0.76437(12) 0.0126(5) Uani 1 1 d . . . . .
O4 O 0.36718(16) 0.83569(15) 0.78829(13) 0.0135(5) Uani 1 1 d . . . . .
O5 O 0.27775(17) 0.60848(15) 0.64576(13) 0.0158(5) Uani 1 1 d . . . . .
O6 O 0.18729(17) 0.65984(15) 0.70775(13) 0.0162(5) Uani 1 1 d . . . . .
O7 O 0.17394(17) 0.83966(15) 0.73844(13) 0.0151(5) Uani 1 1 d . . . . .
O8 O 0.24797(17) 0.94321(15) 0.69845(13) 0.0152(5) Uani 1 1 d . . . . .
O9 O 0.45684(17) 0.95731(15) 0.74403(13) 0.0167(5) Uani 1 1 d . . . . .
O10 O 0.55900(17) 0.86476(15) 0.81918(13) 0.0159(5) Uani 1 1 d . . . . .
O11 O 0.56934(17) 0.68700(15) 0.79145(13) 0.0153(5) Uani 1 1 d . . . . .
O12 O 0.47890(17) 0.62493(15) 0.68690(13) 0.0158(5) Uani 1 1 d . . . . .
Cl1 Cl 0.13438(7) 0.49523(6) 0.55684(5) 0.0255(2) Uani 1 1 d . . . . .
Cl2 Cl -0.00295(7) 0.95224(7) 0.65053(7) 0.0413(3) Uani 1 1 d . . . . .
Cl3 Cl 0.60743(11) 1.05655(14) 0.88974(10) 0.0843(7) Uani 1 1 d . . . . .
Cl4 Cl 0.74670(6) 0.60821(6) 0.79176(5) 0.0251(2) Uani 1 1 d . . . . .
Cl7 Cl 0.36851(10) 0.45676(9) 0.46944(7) 0.0532(3) Uani 1 1 d . . . . .
Cl8 Cl 0.46211(10) 0.41356(8) 0.61931(7) 0.0474(3) Uani 1 1 d . . . . .
Cl9 Cl 0.48957(11) 1.17415(9) 0.65628(7) 0.0503(3) Uani 1 1 d . . . . .
Cl10 Cl 0.58630(14) 1.2610(2) 0.78436(15) 0.1338(12) Uani 1 1 d . . . . .
Co1 Co 0.36916(3) 0.69970(3) 0.66883(2) 0.01222(11) Uani 1 1 d . . . . .
Co2 Co 0.35682(3) 0.87344(3) 0.69733(2) 0.01237(11) Uani 1 1 d . . . . .
Co3 Co 0.27306(3) 0.75394(3) 0.75281(3) 0.01220(11) Uani 1 1 d . . . . .
Co4 Co 0.47246(3) 0.76855(3) 0.79594(2) 0.01232(11) Uani 1 1 d . . . . .
Cl5 Cl 0.69903(14) 0.90532(9) 0.69879(9) 0.0392(6) Uani 0.854(6) 1 d . . P B 1
Cl6 Cl 0.67735(11) 0.74229(10) 0.62609(10) 0.0330(5) Uani 0.854(6) 1 d . . P B
1
Cl5A Cl 0.7661(16) 0.8793(11) 0.7436(14) 0.114(9) Uani 0.146(6) 1 d . . P B 2
Cl6A Cl 0.676(2) 0.784(4) 0.6172(18) 0.27(3) Uani 0.146(6) 1 d . . P 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
C1 O5 1.262(4) . ?
C1 O6 1.265(4) . ?
C1 C2 1.515(5) . ?
C2 Cl1 1.786(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O8 1.262(4) . ?
C3 O7 1.263(4) . ?
C3 C4 1.525(5) . ?
C4 Cl2 1.776(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O9 1.257(4) . ?
C5 O10 1.271(4) . ?
C5 C6 1.528(5) . ?
C6 Cl3 1.732(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O11 1.257(4) . ?
C7 O12 1.267(4) . ?
C7 C8 1.525(5) . ?
C8 Cl4 1.774(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.335(5) . ?
C9 C10 1.377(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(5) . ?
C12 H12 0.9500 . ?
C13 N1 1.350(5) . ?
C13 H13 0.9500 . ?
C14 N2 1.345(5) . ?
C14 C15 1.378(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
C18 N2 1.350(5) . ?
C18 H18 0.9500 . ?
C19 N3 1.349(5) . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 N3 1.341(5) . ?
C23 H23 0.9500 . ?
C24 N4 1.344(5) . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(5) . ?
C27 H27 0.9500 . ?
C28 N4 1.342(5) . ?
C28 H28 0.9500 . ?
C29 Cl6A 1.71(3) . ?
C29 Cl5 1.744(4) . ?
C29 Cl6 1.770(5) . ?
C29 Cl5A 1.901(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 Cl7 1.758(5) . ?
C30 Cl8 1.768(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 Cl10 1.697(6) . ?
C31 Cl9 1.738(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N1 Co1 1.962(3) . ?
N2 Co2 1.961(3) . ?
N3 Co3 1.953(3) . ?
N4 Co4 1.948(3) . ?
O1 Co3 1.861(2) . ?
O1 Co1 1.866(2) . ?
O1 Co2 1.867(2) . ?
O2 Co1 1.868(2) . ?
O2 Co4 1.869(2) . ?
O2 Co2 1.871(2) . ?
O3 Co3 1.864(2) . ?
O3 Co4 1.864(2) . ?
O3 Co1 1.865(2) . ?
O4 Co2 1.858(2) . ?
O4 Co4 1.869(2) . ?
O4 Co3 1.869(2) . ?
O5 Co1 1.939(2) . ?
O6 Co3 1.975(2) . ?
O7 Co3 1.964(2) . ?
O8 Co2 1.981(2) . ?
O9 Co2 1.983(3) . ?
O10 Co4 1.955(2) . ?
O11 Co4 1.972(2) . ?
O12 Co1 1.962(2) . ?
Co1 Co3 2.6930(8) . ?
Co1 Co4 2.7005(8) . ?
Co1 Co2 2.8315(11) . ?
Co2 Co4 2.7004(8) . ?
Co2 Co3 2.7085(8) . ?
Co3 Co4 2.8292(12) . ?

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
O5 C1 O6 128.3(3) . . ?
O5 C1 C2 116.9(3) . . ?
O6 C1 C2 114.9(3) . . ?
C1 C2 Cl1 112.2(3) . . ?
C1 C2 H2A 109.2 . . ?
Cl1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
Cl1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
O8 C3 O7 128.4(3) . . ?
O8 C3 C4 115.8(3) . . ?
O7 C3 C4 115.8(3) . . ?
C3 C4 Cl2 110.5(3) . . ?
C3 C4 H4A 109.5 . . ?
Cl2 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
Cl2 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
O9 C5 O10 128.2(3) . . ?
O9 C5 C6 116.3(3) . . ?
O10 C5 C6 115.5(3) . . ?
C5 C6 Cl3 111.6(3) . . ?
C5 C6 H6A 109.3 . . ?
Cl3 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
Cl3 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O11 C7 O12 129.1(3) . . ?
O11 C7 C8 118.8(3) . . ?
O12 C7 C8 112.1(3) . . ?
C7 C8 Cl4 113.5(3) . . ?
C7 C8 H8A 108.9 . . ?
Cl4 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
Cl4 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 C10 123.4(4) . . ?
N1 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N1 C13 C12 122.4(4) . . ?
N1 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
N2 C14 C15 122.4(4) . . ?
N2 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N2 C18 C17 122.8(4) . . ?
N2 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
N3 C19 C20 122.2(4) . . ?
N3 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 119.0(4) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
N3 C23 C22 122.8(4) . . ?
N3 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
N4 C24 C25 122.4(4) . . ?
N4 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 117.9(4) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N4 C28 C27 122.6(3) . . ?
N4 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
Cl5 C29 Cl6 112.7(2) . . ?
Cl6A C29 Cl5A 103.7(11) . . ?
Cl5 C29 H29A 109.1 . . ?
Cl6 C29 H29A 109.1 . . ?
Cl5 C29 H29B 109.1 . . ?
Cl6 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
Cl7 C30 Cl8 111.0(2) . . ?
Cl7 C30 H30A 109.4 . . ?
Cl8 C30 H30A 109.4 . . ?
Cl7 C30 H30B 109.4 . . ?
Cl8 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
Cl10 C31 Cl9 110.3(3) . . ?
Cl10 C31 H31A 109.6 . . ?
Cl9 C31 H31A 109.6 . . ?
Cl10 C31 H31B 109.6 . . ?
Cl9 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C9 N1 C13 117.6(3) . . ?
C9 N1 Co1 119.8(3) . . ?
C13 N1 Co1 122.5(3) . . ?
C14 N2 C18 117.8(3) . . ?
C14 N2 Co2 122.4(3) . . ?
C18 N2 Co2 119.8(3) . . ?
C23 N3 C19 117.9(3) . . ?
C23 N3 Co3 121.4(3) . . ?
C19 N3 Co3 120.6(3) . . ?
C28 N4 C24 118.2(3) . . ?
C28 N4 Co4 121.5(2) . . ?
C24 N4 Co4 120.3(3) . . ?
Co3 O1 Co1 92.54(11) . . ?
Co3 O1 Co2 93.17(11) . . ?
Co1 O1 Co2 98.67(11) . . ?
Co1 O2 Co4 92.52(11) . . ?
Co1 O2 Co2 98.43(11) . . ?
Co4 O2 Co2 92.43(11) . . ?
Co3 O3 Co4 98.74(11) . . ?
Co3 O3 Co1 92.47(10) . . ?
Co4 O3 Co1 92.78(11) . . ?
Co2 O4 Co4 92.86(11) . . ?
Co2 O4 Co3 93.21(11) . . ?
Co4 O4 Co3 98.37(11) . . ?
C1 O5 Co1 122.2(2) . . ?
C1 O6 Co3 121.4(2) . . ?
C3 O7 Co3 122.2(2) . . ?
C3 O8 Co2 121.8(2) . . ?
C5 O9 Co2 122.0(2) . . ?
C5 O10 Co4 121.7(2) . . ?
C7 O11 Co4 121.6(2) . . ?
C7 O12 Co1 121.4(2) . . ?
O3 Co1 O1 86.70(10) . . ?
O3 Co1 O2 86.75(10) . . ?
O1 Co1 O2 81.45(11) . . ?
O3 Co1 O5 87.54(10) . . ?
O1 Co1 O5 92.96(11) . . ?
O2 Co1 O5 172.22(10) . . ?
O3 Co1 O12 88.72(10) . . ?
O1 Co1 O12 171.23(10) . . ?
O2 Co1 O12 90.83(10) . . ?
O5 Co1 O12 94.31(10) . . ?
O3 Co1 N1 177.83(12) . . ?
O1 Co1 N1 94.12(11) . . ?
O2 Co1 N1 95.36(12) . . ?
O5 Co1 N1 90.41(11) . . ?
O12 Co1 N1 90.73(11) . . ?
O3 Co1 Co3 43.74(7) . . ?
O1 Co1 Co3 43.67(7) . . ?
O2 Co1 Co3 88.06(8) . . ?
O5 Co1 Co3 84.16(8) . . ?
O12 Co1 Co3 132.43(8) . . ?
N1 Co1 Co3 136.72(9) . . ?
O3 Co1 Co4 43.59(7) . . ?
O1 Co1 Co4 87.55(8) . . ?
O2 Co1 Co4 43.76(7) . . ?
O5 Co1 Co4 131.06(8) . . ?
O12 Co1 Co4 83.98(7) . . ?
N1 Co1 Co4 138.41(9) . . ?
Co3 Co1 Co4 63.28(3) . . ?
O3 Co1 Co2 83.99(7) . . ?
O1 Co1 Co2 40.69(7) . . ?
O2 Co1 Co2 40.82(7) . . ?
O5 Co1 Co2 133.14(8) . . ?
O12 Co1 Co2 131.30(7) . . ?
N1 Co1 Co2 97.95(9) . . ?
Co3 Co1 Co2 58.653(17) . . ?
Co4 Co1 Co2 58.380(18) . . ?
O4 Co2 O1 86.29(10) . . ?
O4 Co2 O2 86.82(10) . . ?
O1 Co2 O2 81.33(11) . . ?
O4 Co2 N2 178.68(12) . . ?
O1 Co2 N2 94.44(12) . . ?
O2 Co2 N2 94.38(11) . . ?
O4 Co2 O8 87.95(10) . . ?
O1 Co2 O8 90.80(10) . . ?
O2 Co2 O8 170.82(10) . . ?
N2 Co2 O8 90.94(11) . . ?
O4 Co2 O9 87.90(10) . . ?
O1 Co2 O9 170.34(10) . . ?
O2 Co2 O9 90.66(10) . . ?
N2 Co2 O9 91.53(12) . . ?
O8 Co2 O9 96.69(10) . . ?
O4 Co2 Co4 43.73(7) . . ?
O1 Co2 Co4 87.51(8) . . ?
O2 Co2 Co4 43.76(8) . . ?
N2 Co2 Co4 137.36(9) . . ?
O8 Co2 Co4 131.66(7) . . ?
O9 Co2 Co4 82.96(8) . . ?
O4 Co2 Co3 43.56(7) . . ?
O1 Co2 Co3 43.33(8) . . ?
O2 Co2 Co3 87.54(8) . . ?
N2 Co2 Co3 136.99(9) . . ?
O8 Co2 Co3 83.46(8) . . ?
O9 Co2 Co3 131.45(8) . . ?
Co4 Co2 Co3 63.07(3) . . ?
O4 Co2 Co1 83.77(7) . . ?
O1 Co2 Co1 40.64(7) . . ?
O2 Co2 Co1 40.75(7) . . ?
N2 Co2 Co1 97.50(9) . . ?
O8 Co2 Co1 131.04(7) . . ?
O9 Co2 Co1 130.92(8) . . ?
Co4 Co2 Co1 58.38(2) . . ?
Co3 Co2 Co1 58.12(2) . . ?
O1 Co3 O3 86.87(10) . . ?
O1 Co3 O4 86.14(10) . . ?
O3 Co3 O4 81.40(10) . . ?
O1 Co3 N3 179.75(12) . . ?
O3 Co3 N3 93.33(11) . . ?
O4 Co3 N3 94.04(12) . . ?
O1 Co3 O7 88.41(10) . . ?
O3 Co3 O7 171.09(10) . . ?
O4 Co3 O7 90.74(10) . . ?
N3 Co3 O7 91.41(11) . . ?
O1 Co3 O6 88.28(10) . . ?
O3 Co3 O6 90.96(10) . . ?
O4 Co3 O6 170.77(10) . . ?
N3 Co3 O6 91.57(12) . . ?
O7 Co3 O6 96.45(10) . . ?
O1 Co3 Co1 43.79(7) . . ?
O3 Co3 Co1 43.79(7) . . ?
O4 Co3 Co1 87.61(8) . . ?
N3 Co3 Co1 136.38(9) . . ?
O7 Co3 Co1 132.19(8) . . ?
O6 Co3 Co1 83.27(8) . . ?
O1 Co3 Co2 43.50(7) . . ?
O3 Co3 Co2 87.62(8) . . ?
O4 Co3 Co2 43.23(7) . . ?
N3 Co3 Co2 136.65(9) . . ?
O7 Co3 Co2 83.76(8) . . ?
O6 Co3 Co2 131.78(8) . . ?
Co1 Co3 Co2 63.23(2) . . ?
O1 Co3 Co4 83.86(7) . . ?
O3 Co3 Co4 40.64(7) . . ?
O4 Co3 Co4 40.81(7) . . ?
N3 Co3 Co4 96.39(9) . . ?
O7 Co3 Co4 131.23(7) . . ?
O6 Co3 Co4 131.17(7) . . ?
Co1 Co3 Co4 58.49(2) . . ?
Co2 Co3 Co4 58.32(2) . . ?
O3 Co4 O4 81.39(10) . . ?
O3 Co4 O2 86.75(10) . . ?
O4 Co4 O2 86.55(10) . . ?
O3 Co4 N4 94.82(11) . . ?
O4 Co4 N4 93.24(11) . . ?
O2 Co4 N4 178.36(12) . . ?
O3 Co4 O10 172.19(10) . . ?
O4 Co4 O10 92.90(11) . . ?
O2 Co4 O10 87.59(10) . . ?
N4 Co4 O10 90.80(11) . . ?
O3 Co4 O11 90.59(10) . . ?
O4 Co4 O11 170.79(10) . . ?
O2 Co4 O11 88.49(10) . . ?
N4 Co4 O11 91.93(11) . . ?
O10 Co4 O11 94.65(10) . . ?
O3 Co4 Co2 87.85(8) . . ?
O4 Co4 Co2 43.41(7) . . ?
O2 Co4 Co2 43.81(7) . . ?
N4 Co4 Co2 135.72(9) . . ?
O10 Co4 Co2 84.34(8) . . ?
O11 Co4 Co2 132.30(8) . . ?
O3 Co4 Co1 43.62(7) . . ?
O4 Co4 Co1 87.40(8) . . ?
O2 Co4 Co1 43.73(7) . . ?
N4 Co4 Co1 137.89(9) . . ?
O10 Co4 Co1 131.26(8) . . ?
O11 Co4 Co1 83.66(7) . . ?
Co2 Co4 Co1 63.24(2) . . ?
O3 Co4 Co3 40.62(7) . . ?
O4 Co4 Co3 40.82(7) . . ?
O2 Co4 Co3 84.05(7) . . ?
N4 Co4 Co3 96.85(9) . . ?
O10 Co4 Co3 133.25(7) . . ?
O11 Co4 Co3 130.85(7) . . ?
Co2 Co4 Co3 58.60(2) . . ?
Co1 Co4 Co3 58.233(18) . . ?

_refine_diff_density_max         1.255
_refine_diff_density_min         -1.689
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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 1532028'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ain825
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H52 Co4 N8 O12, 4(C2 H3 N)'
_chemical_formula_sum            'C44 H64 Co4 N12 O12'
_chemical_formula_weight         1188.79

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.7564(19)
_cell_length_b                   18.978(3)
_cell_length_c                   19.902(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.209(7)
_cell_angle_gamma                90
_cell_volume                     5181.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.43

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.329
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            300644
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.484
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10662
_reflns_number_gt                9324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+44.8842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         10662
_refine_ls_number_parameters     665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.64403(5) 0.05416(3) 0.23422(3) 0.01466(15) Uani 1 1 d . . . . .
Co2 Co 0.84882(5) 0.05707(3) 0.23342(3) 0.01498(15) Uani 1 1 d . . . . .
Co3 Co 0.73881(5) 0.16808(3) 0.19068(3) 0.01482(15) Uani 1 1 d . . . . .
Co4 Co 0.75485(5) 0.12740(3) 0.32739(3) 0.01486(15) Uani 1 1 d . . . . .
O5 O 0.5583(3) 0.04133(17) 0.30722(18) 0.0180(7) Uani 1 1 d . . . . .
O6 O 0.6557(3) 0.09712(18) 0.38829(17) 0.0179(7) Uani 1 1 d . . . . .
O2 O 0.7537(2) 0.03634(17) 0.29275(16) 0.0134(7) Uani 1 1 d . . . . .
O11 O 0.5423(3) 0.08229(18) 0.16531(18) 0.0188(7) Uani 1 1 d . . . . .
O7 O 0.8689(3) 0.09885(18) 0.38702(18) 0.0195(7) Uani 1 1 d . . . . .
C9 C 0.6299(4) -0.0655(3) 0.1436(3) 0.0264(12) Uani 1 1 d . . . . .
H9 H 0.6362 -0.0302 0.1103 0.032 Uiso 1 1 calc R U . . .
O8 O 0.9513(3) 0.04534(18) 0.30566(19) 0.0199(8) Uani 1 1 d . . . . .
O1 O 0.7389(2) 0.07135(17) 0.17348(17) 0.0148(7) Uani 1 1 d . . . . .
O9 O 0.9340(3) 0.08842(18) 0.16476(18) 0.0193(7) Uani 1 1 d . . . . .
C8 C 0.4768(4) 0.1404(3) 0.0675(3) 0.0313(13) Uani 1 1 d . . . . .
H8A H 0.5036 0.1269 0.0250 0.047 Uiso 1 1 calc R U . . .
H8B H 0.4552 0.1896 0.0647 0.047 Uiso 1 1 calc R U . . .
H8C H 0.4213 0.1100 0.0755 0.047 Uiso 1 1 calc R U . . .
O3 O 0.6571(2) 0.14820(17) 0.25947(16) 0.0134(7) Uani 1 1 d . . . . .
O10 O 0.8357(3) 0.17773(18) 0.12422(18) 0.0187(7) Uani 1 1 d . . . . .
O12 O 0.6259(3) 0.17544(18) 0.12514(18) 0.0195(7) Uani 1 1 d . . . . .
N7 N 0.7595(3) 0.2228(2) 0.3666(2) 0.0176(9) Uani 1 1 d . . . . .
O4 O 0.8356(2) 0.15051(17) 0.25911(16) 0.0132(7) Uani 1 1 d . . . . .
C37 C 0.8557(5) 0.1669(4) 0.5337(3) 0.0355(14) Uani 1 1 d . . . . .
H37A H 0.8551 0.1639 0.4846 0.053 Uiso 1 1 calc R U . . .
H37B H 0.8272 0.2118 0.5464 0.053 Uiso 1 1 calc R U . . .
H37C H 0.8175 0.1279 0.5506 0.053 Uiso 1 1 calc R U . . .
C44 C 0.7454(4) 0.9705(4) 0.5051(4) 0.0385(15) Uani 1 1 d . . . . .
N8 N 0.7829(4) 0.4238(2) 0.4532(3) 0.0290(11) Uani 1 1 d . . . . .
C40 C 0.4811(5) 0.8379(3) 0.4227(3) 0.0290(13) Uani 1 1 d . . . . .
C42 C 0.7672(5) 0.6871(4) 0.4262(4) 0.0355(14) Uani 1 1 d . . . . .
C6 C 0.9807(4) 0.1538(3) 0.0713(3) 0.0262(12) Uani 1 1 d . . . . .
H6A H 0.9439 0.1634 0.0282 0.039 Uiso 1 1 calc R U . . .
H6B H 1.0231 0.1128 0.0664 0.039 Uiso 1 1 calc R U . . .
H6C H 1.0206 0.1949 0.0847 0.039 Uiso 1 1 calc R U . . .
N5 N 0.7393(3) 0.2699(2) 0.2096(2) 0.0163(8) Uani 1 1 d . . . . .
C21 C 0.9095(6) -0.2714(4) 0.0816(4) 0.0470(18) Uani 1 1 d . . . . .
H21A H 0.8432 -0.2679 0.0601 0.071 Uiso 1 1 calc R U . . .
H21B H 0.9323 -0.3202 0.0791 0.071 Uiso 1 1 calc R U . . .
H21C H 0.9529 -0.2404 0.0581 0.071 Uiso 1 1 calc R U . . .
N3 N 0.8662(3) -0.0407(2) 0.2063(2) 0.0179(9) Uani 1 1 d . . . . .
N6 N 0.7461(3) 0.4811(2) 0.2703(2) 0.0243(10) Uani 1 1 d . . . . .
C16 C 0.8711(4) -0.0593(3) 0.1421(3) 0.0236(11) Uani 1 1 d . . . . .
H16 H 0.8642 -0.0236 0.1087 0.028 Uiso 1 1 calc R U . . .
N1 N 0.6275(3) -0.0451(2) 0.2081(2) 0.0182(9) Uani 1 1 d . . . . .
N4 N 0.9095(4) -0.2504(3) 0.1507(3) 0.0382(13) Uani 1 1 d . . . . .
N10 N 0.7322(5) 0.9917(5) 0.5571(4) 0.064(2) Uani 1 1 d . . . . .
C32 C 0.7761(4) 0.3580(3) 0.4264(3) 0.0217(11) Uani 1 1 d . . . . .
C24 C 0.8218(4) 0.3809(3) 0.2186(3) 0.0220(11) Uani 1 1 d . . . . .
H24 H 0.8787 0.4075 0.2114 0.026 Uiso 1 1 calc R U . . .
N11 N 0.5620(4) 0.8359(3) 0.4142(3) 0.0399(13) Uani 1 1 d . . . . .
N2 N 0.6113(4) -0.2581(3) 0.1533(3) 0.0348(12) Uani 1 1 d . . . . .
C39 C 0.3783(4) 0.8401(3) 0.4345(3) 0.0301(13) Uani 1 1 d . . . . .
H39A H 0.3508 0.7926 0.4303 0.045 Uiso 1 1 calc R U . . .
H39B H 0.3441 0.8712 0.4013 0.045 Uiso 1 1 calc R U . . .
H39C H 0.3706 0.8581 0.4800 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6127(4) -0.1885(3) 0.1705(3) 0.0236(11) Uani 1 1 d . . . . .
C31 C 0.8486(4) 0.3299(3) 0.3883(3) 0.0244(11) Uani 1 1 d . . . . .
H31 H 0.9055 0.3566 0.3817 0.029 Uiso 1 1 calc R U . . .
C3 C 0.9388(4) 0.0635(3) 0.3652(3) 0.0182(10) Uani 1 1 d . . . . .
C27 C 0.6617(4) 0.3010(3) 0.2336(3) 0.0194(10) Uani 1 1 d . . . . .
H27 H 0.6045 0.2736 0.2374 0.023 Uiso 1 1 calc R U . . .
C5 C 0.9107(4) 0.1386(3) 0.1245(3) 0.0190(10) Uani 1 1 d . . . . .
N12 N 0.7704(4) 0.6413(4) 0.4642(3) 0.0488(15) Uani 1 1 d . . . . .
N9 N 1.0339(4) 0.1585(3) 0.5856(3) 0.0379(13) Uani 1 1 d . . . . .
C25 C 0.7428(4) 0.4133(3) 0.2469(3) 0.0197(11) Uani 1 1 d . . . . .
C23 C 0.8173(4) 0.3108(3) 0.2013(3) 0.0195(10) Uani 1 1 d . . . . .
H23 H 0.8721 0.2902 0.1825 0.023 Uiso 1 1 calc R U . . .
C1 C 0.5822(4) 0.0612(2) 0.3670(3) 0.0177(10) Uani 1 1 d . . . . .
C22 C 0.9126(6) -0.3058(3) 0.2030(4) 0.0465(19) Uani 1 1 d . . . . .
H22A H 0.9737 -0.3020 0.2313 0.070 Uiso 1 1 calc R U . . .
H22B H 0.9088 -0.3522 0.1814 0.070 Uiso 1 1 calc R U . . .
H22C H 0.8574 -0.2999 0.2309 0.070 Uiso 1 1 calc R U . . .
C19 C 0.8947(4) -0.1617(3) 0.2372(3) 0.0244(12) Uani 1 1 d . . . . .
H19 H 0.9046 -0.1958 0.2720 0.029 Uiso 1 1 calc R U . . .
C28 C 0.6603(4) 0.5129(3) 0.2959(3) 0.0284(13) Uani 1 1 d . . . . .
H28A H 0.6095 0.5181 0.2591 0.043 Uiso 1 1 calc R U . . .
H28B H 0.6773 0.5593 0.3149 0.043 Uiso 1 1 calc R U . . .
H28C H 0.6363 0.4827 0.3311 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5549(4) 0.1322(3) 0.1250(3) 0.0191(10) Uani 1 1 d . . . . .
C17 C 0.8856(4) -0.1275(3) 0.1216(3) 0.0269(12) Uani 1 1 d . . . . .
H17 H 0.8881 -0.1376 0.0751 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6128(6) -0.2785(3) 0.0830(4) 0.0469(19) Uani 1 1 d . . . . .
H14A H 0.5488 -0.2693 0.0597 0.070 Uiso 1 1 calc R U . . .
H14B H 0.6280 -0.3288 0.0802 0.070 Uiso 1 1 calc R U . . .
H14C H 0.6626 -0.2511 0.0618 0.070 Uiso 1 1 calc R U . . .
C10 C 0.6239(5) -0.1342(3) 0.1234(3) 0.0289(13) Uani 1 1 d . . . . .
H10 H 0.6274 -0.1455 0.0771 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8782(4) -0.0922(3) 0.2528(3) 0.0233(11) Uani 1 1 d . . . . .
H20 H 0.8752 -0.0799 0.2988 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5143(4) 0.0378(3) 0.4197(3) 0.0263(12) Uani 1 1 d . . . . .
H2A H 0.5392 -0.0058 0.4411 0.039 Uiso 1 1 calc R U . . .
H2B H 0.4490 0.0294 0.3980 0.039 Uiso 1 1 calc R U . . .
H2C H 0.5109 0.0747 0.4539 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6047(4) -0.1666(3) 0.2371(3) 0.0213(11) Uani 1 1 d . . . . .
H12 H 0.5928 -0.2002 0.2709 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6601(4) 0.3709(3) 0.2533(3) 0.0211(11) Uani 1 1 d . . . . .
H26 H 0.6036 0.3902 0.2709 0.025 Uiso 1 1 calc R U . . .
C4 C 1.0174(4) 0.0390(3) 0.4177(3) 0.0248(12) Uani 1 1 d . . . . .
H4A H 1.0058 -0.0103 0.4292 0.037 Uiso 1 1 calc R U . . .
H4B H 1.0156 0.0682 0.4581 0.037 Uiso 1 1 calc R U . . .
H4C H 1.0814 0.0433 0.3994 0.037 Uiso 1 1 calc R U . . .
C33 C 0.6951(4) 0.3140(3) 0.4344(3) 0.0266(12) Uani 1 1 d . . . . .
H33 H 0.6445 0.3292 0.4610 0.032 Uiso 1 1 calc R U . . .
C34 C 0.6895(4) 0.2493(3) 0.4038(3) 0.0235(11) Uani 1 1 d . . . . .
H34 H 0.6332 0.2214 0.4090 0.028 Uiso 1 1 calc R U . . .
C36 C 0.7090(5) 0.4498(3) 0.4951(3) 0.0332(14) Uani 1 1 d . . . . .
H36A H 0.6451 0.4479 0.4698 0.050 Uiso 1 1 calc R U . . .
H36B H 0.7238 0.4986 0.5081 0.050 Uiso 1 1 calc R U . . .
H36C H 0.7079 0.4205 0.5356 0.050 Uiso 1 1 calc R U . . .
C18 C 0.8966(4) -0.1819(3) 0.1689(3) 0.0259(12) Uani 1 1 d . . . . .
C13 C 0.6144(4) -0.0962(3) 0.2534(3) 0.0203(11) Uani 1 1 d . . . . .
H13 H 0.6115 -0.0830 0.2993 0.024 Uiso 1 1 calc R U . . .
C30 C 0.8376(4) 0.2636(3) 0.3604(3) 0.0211(11) Uani 1 1 d . . . . .
H30 H 0.8885 0.2459 0.3353 0.025 Uiso 1 1 calc R U . . .
C38 C 0.9554(4) 0.1624(3) 0.5628(3) 0.0260(12) Uani 1 1 d . . . . .
C43 C 0.7631(4) 0.9455(3) 0.4384(3) 0.0302(13) Uani 1 1 d . . . . .
H43A H 0.7636 0.9855 0.4073 0.045 Uiso 1 1 calc R U . . .
H43B H 0.7115 0.9125 0.4228 0.045 Uiso 1 1 calc R U . . .
H43C H 0.8263 0.9215 0.4399 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5882(5) -0.3123(3) 0.2011(3) 0.0323(14) Uani 1 1 d . . . . .
H15A H 0.6282 -0.3054 0.2435 0.048 Uiso 1 1 calc R U . . .
H15B H 0.6018 -0.3588 0.1826 0.048 Uiso 1 1 calc R U . . .
H15C H 0.5191 -0.3093 0.2097 0.048 Uiso 1 1 calc R U . . .
C29 C 0.8247(5) 0.5272(3) 0.2534(4) 0.0383(16) Uani 1 1 d . . . . .
H29A H 0.8874 0.5037 0.2639 0.057 Uiso 1 1 calc R U . . .
H29B H 0.8224 0.5708 0.2796 0.057 Uiso 1 1 calc R U . . .
H29C H 0.8175 0.5384 0.2052 0.057 Uiso 1 1 calc R U . . .
C35 C 0.8650(5) 0.4692(3) 0.4411(3) 0.0337(14) Uani 1 1 d . . . . .
H35A H 0.9257 0.4466 0.4585 0.050 Uiso 1 1 calc R U . . .
H35B H 0.8576 0.5144 0.4639 0.050 Uiso 1 1 calc R U . . .
H35C H 0.8669 0.4772 0.3925 0.050 Uiso 1 1 calc R U . . .
C41 C 0.7633(5) 0.7441(4) 0.3788(4) 0.0465(18) Uani 1 1 d . . . . .
H41A H 0.7602 0.7252 0.3329 0.070 Uiso 1 1 calc R U . . .
H41B H 0.8217 0.7734 0.3866 0.070 Uiso 1 1 calc R U . . .
H41C H 0.7052 0.7727 0.3846 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.859(3) . ?
Co1 O2 1.868(3) . ?
Co1 O1 1.871(3) . ?
Co1 O5 1.952(4) . ?
Co1 O11 1.961(4) . ?
Co1 N1 1.963(4) . ?
Co1 Co4 2.6981(10) . ?
Co1 Co3 2.7002(9) . ?
Co1 Co2 2.8189(10) . ?
Co2 O4 1.858(3) . ?
Co2 O2 1.867(3) . ?
Co2 O1 1.876(3) . ?
Co2 N3 1.952(4) . ?
Co2 O8 1.951(4) . ?
Co2 O9 1.957(4) . ?
Co2 Co3 2.6950(10) . ?
Co2 Co4 2.7028(10) . ?
Co3 O4 1.864(3) . ?
Co3 O1 1.867(3) . ?
Co3 O3 1.872(3) . ?
Co3 O10 1.954(4) . ?
Co3 O12 1.959(4) . ?
Co3 N5 1.969(4) . ?
Co3 Co4 2.8213(10) . ?
Co4 O2 1.860(3) . ?
Co4 O4 1.870(3) . ?
Co4 O3 1.877(3) . ?
Co4 N7 1.970(4) . ?
Co4 O7 1.973(4) . ?
Co4 O6 1.976(3) . ?
O5 C1 1.267(6) . ?
O6 C1 1.267(6) . ?
O11 C7 1.262(6) . ?
O7 C3 1.274(6) . ?
C9 N1 1.342(7) . ?
C9 C10 1.366(8) . ?
C9 H9 0.9500 . ?
O8 C3 1.257(6) . ?
O9 C5 1.270(6) . ?
C8 C7 1.519(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O10 C5 1.271(6) . ?
O12 C7 1.275(6) . ?
N7 C30 1.338(7) . ?
N7 C34 1.354(7) . ?
C37 C38 1.452(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C44 N10 1.138(10) . ?
C44 C43 1.447(9) . ?
N8 C32 1.359(7) . ?
N8 C36 1.447(7) . ?
N8 C35 1.455(8) . ?
C40 N11 1.138(8) . ?
C40 C39 1.452(9) . ?
C42 N12 1.150(9) . ?
C42 C41 1.434(10) . ?
C6 C5 1.510(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N5 C27 1.338(7) . ?
N5 C23 1.344(7) . ?
C21 N4 1.433(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N3 C16 1.332(7) . ?
N3 C20 1.347(7) . ?
N6 C25 1.366(7) . ?
N6 C29 1.451(7) . ?
N6 C28 1.452(7) . ?
C16 C17 1.374(7) . ?
C16 H16 0.9500 . ?
N1 C13 1.345(7) . ?
N4 C18 1.364(7) . ?
N4 C22 1.477(9) . ?
C32 C31 1.401(8) . ?
C32 C33 1.411(8) . ?
C24 C23 1.374(7) . ?
C24 C25 1.403(8) . ?
C24 H24 0.9500 . ?
N2 C11 1.364(7) . ?
N2 C14 1.452(8) . ?
N2 C15 1.453(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C11 C12 1.401(8) . ?
C11 C10 1.409(8) . ?
C31 C30 1.379(7) . ?
C31 H31 0.9500 . ?
C3 C4 1.520(7) . ?
C27 C26 1.385(7) . ?
C27 H27 0.9500 . ?
N9 C38 1.143(8) . ?
C25 C26 1.407(7) . ?
C23 H23 0.9500 . ?
C1 C2 1.521(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 C20 1.377(8) . ?
C19 C18 1.415(8) . ?
C19 H19 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 C18 1.397(8) . ?
C17 H17 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10 0.9500 . ?
C20 H20 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C26 H26 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C33 C34 1.370(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C13 H13 0.9500 . ?
C30 H30 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
O3 Co1 O2 86.98(14) . . ?
O3 Co1 O1 87.07(14) . . ?
O2 Co1 O1 82.22(14) . . ?
O3 Co1 O5 88.30(14) . . ?
O2 Co1 O5 91.02(15) . . ?
O1 Co1 O5 172.00(15) . . ?
O3 Co1 O11 88.72(15) . . ?
O2 Co1 O11 171.12(15) . . ?
O1 Co1 O11 89.81(15) . . ?
O5 Co1 O11 96.62(15) . . ?
O3 Co1 N1 178.85(17) . . ?
O2 Co1 N1 93.68(16) . . ?
O1 Co1 N1 93.94(16) . . ?
O5 Co1 N1 90.75(16) . . ?
O11 Co1 N1 90.74(16) . . ?
O3 Co1 Co4 44.03(10) . . ?
O2 Co1 Co4 43.52(10) . . ?
O1 Co1 Co4 88.20(11) . . ?
O5 Co1 Co4 83.94(11) . . ?
O11 Co1 Co4 132.76(11) . . ?
N1 Co1 Co4 136.49(13) . . ?
O3 Co1 Co3 43.83(10) . . ?
O2 Co1 Co3 87.59(10) . . ?
O1 Co1 Co3 43.70(10) . . ?
O5 Co1 Co3 132.13(10) . . ?
O11 Co1 Co3 83.94(11) . . ?
N1 Co1 Co3 137.10(13) . . ?
Co4 Co1 Co3 63.02(3) . . ?
O3 Co1 Co2 84.58(10) . . ?
O2 Co1 Co2 40.99(10) . . ?
O1 Co1 Co2 41.28(10) . . ?
O5 Co1 Co2 131.68(11) . . ?
O11 Co1 Co2 130.80(11) . . ?
N1 Co1 Co2 96.53(13) . . ?
Co4 Co1 Co2 58.62(2) . . ?
Co3 Co1 Co2 58.41(2) . . ?
O4 Co2 O2 86.56(14) . . ?
O4 Co2 O1 86.95(14) . . ?
O2 Co2 O1 82.13(14) . . ?
O4 Co2 N3 178.53(17) . . ?
O2 Co2 N3 94.61(16) . . ?
O1 Co2 N3 94.08(17) . . ?
O4 Co2 O8 89.19(14) . . ?
O2 Co2 O8 90.67(15) . . ?
O1 Co2 O8 172.02(15) . . ?
N3 Co2 O8 89.91(17) . . ?
O4 Co2 O9 88.71(14) . . ?
O2 Co2 O9 171.41(15) . . ?
O1 Co2 O9 90.46(15) . . ?
N3 Co2 O9 90.24(16) . . ?
O8 Co2 O9 96.44(15) . . ?
O4 Co2 Co3 43.70(10) . . ?
O2 Co2 Co3 87.77(10) . . ?
O1 Co2 Co3 43.82(10) . . ?
N3 Co2 Co3 137.17(13) . . ?
O8 Co2 Co3 132.88(11) . . ?
O9 Co2 Co3 83.86(11) . . ?
O4 Co2 Co4 43.70(10) . . ?
O2 Co2 Co4 43.42(10) . . ?
O1 Co2 Co4 87.96(11) . . ?
N3 Co2 Co4 137.33(13) . . ?
O8 Co2 Co4 84.42(11) . . ?
O9 Co2 Co4 132.41(11) . . ?
Co3 Co2 Co4 63.02(3) . . ?
O4 Co2 Co1 84.23(10) . . ?
O2 Co2 Co1 41.03(10) . . ?
O1 Co2 Co1 41.15(10) . . ?
N3 Co2 Co1 97.23(13) . . ?
O8 Co2 Co1 131.45(11) . . ?
O9 Co2 Co1 131.28(11) . . ?
Co3 Co2 Co1 58.59(2) . . ?
Co4 Co2 Co1 58.46(2) . . ?
O4 Co3 O1 87.03(14) . . ?
O4 Co3 O3 82.22(14) . . ?
O1 Co3 O3 86.80(14) . . ?
O4 Co3 O10 91.42(15) . . ?
O1 Co3 O10 87.62(15) . . ?
O3 Co3 O10 171.75(15) . . ?
O4 Co3 O12 171.37(15) . . ?
O1 Co3 O12 87.65(15) . . ?
O3 Co3 O12 90.70(15) . . ?
O10 Co3 O12 95.15(15) . . ?
O4 Co3 N5 92.51(16) . . ?
O1 Co3 N5 179.50(17) . . ?
O3 Co3 N5 92.95(16) . . ?
O10 Co3 N5 92.57(16) . . ?
O12 Co3 N5 92.79(16) . . ?
O4 Co3 Co2 43.52(10) . . ?
O1 Co3 Co2 44.08(10) . . ?
O3 Co3 Co2 87.99(10) . . ?
O10 Co3 Co2 83.78(11) . . ?
O12 Co3 Co2 131.71(11) . . ?
N5 Co3 Co2 135.49(13) . . ?
O4 Co3 Co1 87.61(10) . . ?
O1 Co3 Co1 43.82(10) . . ?
O3 Co3 Co1 43.45(10) . . ?
O10 Co3 Co1 131.43(11) . . ?
O12 Co3 Co1 83.84(11) . . ?
N5 Co3 Co1 136.00(12) . . ?
Co2 Co3 Co1 63.00(3) . . ?
O4 Co3 Co4 41.00(10) . . ?
O1 Co3 Co4 84.65(10) . . ?
O3 Co3 Co4 41.26(10) . . ?
O10 Co3 Co4 132.01(11) . . ?
O12 Co3 Co4 131.59(11) . . ?
N5 Co3 Co4 94.88(12) . . ?
Co2 Co3 Co4 58.62(2) . . ?
Co1 Co3 Co4 58.45(2) . . ?
O2 Co4 O4 86.43(14) . . ?
O2 Co4 O3 86.70(14) . . ?
O4 Co4 O3 81.94(14) . . ?
O2 Co4 N7 178.00(17) . . ?
O4 Co4 N7 93.92(16) . . ?
O3 Co4 N7 95.30(16) . . ?
O2 Co4 O7 87.27(15) . . ?
O4 Co4 O7 90.72(15) . . ?
O3 Co4 O7 170.77(15) . . ?
N7 Co4 O7 90.75(16) . . ?
O2 Co4 O6 88.28(14) . . ?
O4 Co4 O6 171.18(15) . . ?
O3 Co4 O6 90.72(15) . . ?
N7 Co4 O6 91.62(16) . . ?
O7 Co4 O6 96.08(15) . . ?
O2 Co4 Co1 43.77(10) . . ?
O4 Co4 Co1 87.56(10) . . ?
O3 Co4 Co1 43.51(10) . . ?
N7 Co4 Co1 138.20(13) . . ?
O7 Co4 Co1 131.03(11) . . ?
O6 Co4 Co1 83.74(11) . . ?
O2 Co4 Co2 43.62(10) . . ?
O4 Co4 Co2 43.36(10) . . ?
O3 Co4 Co2 87.66(10) . . ?
N7 Co4 Co2 136.41(13) . . ?
O7 Co4 Co2 83.16(11) . . ?
O6 Co4 Co2 131.89(10) . . ?
Co1 Co4 Co2 62.93(3) . . ?
O2 Co4 Co3 84.19(10) . . ?
O4 Co4 Co3 40.85(10) . . ?
O3 Co4 Co3 41.13(10) . . ?
N7 Co4 Co3 97.36(13) . . ?
O7 Co4 Co3 131.13(11) . . ?
O6 Co4 Co3 131.49(11) . . ?
Co1 Co4 Co3 58.53(2) . . ?
Co2 Co4 Co3 58.35(2) . . ?
C1 O5 Co1 122.2(3) . . ?
C1 O6 Co4 121.4(3) . . ?
Co4 O2 Co2 92.96(15) . . ?
Co4 O2 Co1 92.71(14) . . ?
Co2 O2 Co1 97.99(15) . . ?
C7 O11 Co1 121.6(3) . . ?
C3 O7 Co4 121.7(3) . . ?
N1 C9 C10 123.5(5) . . ?
N1 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C3 O8 Co2 121.4(3) . . ?
Co3 O1 Co1 92.48(15) . . ?
Co3 O1 Co2 92.10(15) . . ?
Co1 O1 Co2 97.57(15) . . ?
C5 O9 Co2 122.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Co1 O3 Co3 92.71(15) . . ?
Co1 O3 Co4 92.46(14) . . ?
Co3 O3 Co4 97.61(15) . . ?
C5 O10 Co3 122.4(3) . . ?
C7 O12 Co3 121.7(3) . . ?
C30 N7 C34 116.3(4) . . ?
C30 N7 Co4 119.9(4) . . ?
C34 N7 Co4 123.7(4) . . ?
Co2 O4 Co3 92.78(14) . . ?
Co2 O4 Co4 92.94(15) . . ?
Co3 O4 Co4 98.16(15) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N10 C44 C43 178.4(9) . . ?
C32 N8 C36 120.6(5) . . ?
C32 N8 C35 120.7(5) . . ?
C36 N8 C35 118.7(5) . . ?
N11 C40 C39 179.2(7) . . ?
N12 C42 C41 179.9(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C27 N5 C23 117.0(4) . . ?
C27 N5 Co3 120.6(3) . . ?
C23 N5 Co3 122.3(4) . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 N3 C20 117.0(4) . . ?
C16 N3 Co2 122.2(4) . . ?
C20 N3 Co2 120.8(4) . . ?
C25 N6 C29 119.8(5) . . ?
C25 N6 C28 120.2(5) . . ?
C29 N6 C28 118.0(5) . . ?
N3 C16 C17 123.5(5) . . ?
N3 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C9 N1 C13 116.6(4) . . ?
C9 N1 Co1 121.3(4) . . ?
C13 N1 Co1 122.1(4) . . ?
C18 N4 C21 121.9(6) . . ?
C18 N4 C22 119.3(6) . . ?
C21 N4 C22 118.5(5) . . ?
N8 C32 C31 122.1(5) . . ?
N8 C32 C33 122.1(5) . . ?
C31 C32 C33 115.8(5) . . ?
C23 C24 C25 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C11 N2 C14 119.9(5) . . ?
C11 N2 C15 121.4(5) . . ?
C14 N2 C15 117.5(5) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C11 C12 121.6(5) . . ?
N2 C11 C10 122.8(5) . . ?
C12 C11 C10 115.6(5) . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
O8 C3 O7 128.6(5) . . ?
O8 C3 C4 115.1(5) . . ?
O7 C3 C4 116.3(5) . . ?
N5 C27 C26 123.5(5) . . ?
N5 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
O9 C5 O10 127.4(5) . . ?
O9 C5 C6 116.2(5) . . ?
O10 C5 C6 116.4(5) . . ?
N6 C25 C24 122.8(5) . . ?
N6 C25 C26 120.9(5) . . ?
C24 C25 C26 116.2(5) . . ?
N5 C23 C24 123.4(5) . . ?
N5 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
O6 C1 O5 128.3(5) . . ?
O6 C1 C2 116.2(5) . . ?
O5 C1 C2 115.5(5) . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O11 C7 O12 128.5(5) . . ?
O11 C7 C8 115.7(5) . . ?
O12 C7 C8 115.8(5) . . ?
C16 C17 C18 120.5(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N3 C20 C19 123.7(5) . . ?
N3 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
N7 C34 C33 123.9(5) . . ?
N7 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C18 C17 122.4(6) . . ?
N4 C18 C19 121.6(6) . . ?
C17 C18 C19 115.9(5) . . ?
N1 C13 C12 123.7(5) . . ?
N1 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
N7 C30 C31 123.7(5) . . ?
N7 C30 H30 118.1 . . ?
C31 C30 H30 118.1 . . ?
N9 C38 C37 179.7(7) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N8 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Co4 O2 Co2 7.94(14) . . . . ?
O3 Co4 O2 Co2 90.06(15) . . . . ?
O7 Co4 O2 Co2 -82.95(15) . . . . ?
O6 Co4 O2 Co2 -179.12(15) . . . . ?
Co1 Co4 O2 Co2 98.15(16) . . . . ?
Co3 Co4 O2 Co2 48.87(10) . . . . ?
O4 Co4 O2 Co1 -90.20(15) . . . . ?
O3 Co4 O2 Co1 -8.08(14) . . . . ?
O7 Co4 O2 Co1 178.91(15) . . . . ?
O6 Co4 O2 Co1 82.74(15) . . . . ?
Co2 Co4 O2 Co1 -98.15(16) . . . . ?
Co3 Co4 O2 Co1 -49.27(10) . . . . ?
O4 Co2 O2 Co4 -7.99(14) . . . . ?
O1 Co2 O2 Co4 -95.38(15) . . . . ?
N3 Co2 O2 Co4 171.12(16) . . . . ?
O8 Co2 O2 Co4 81.15(15) . . . . ?
Co3 Co2 O2 Co4 -51.73(11) . . . . ?
Co1 Co2 O2 Co4 -93.15(16) . . . . ?
O4 Co2 O2 Co1 85.16(15) . . . . ?
O1 Co2 O2 Co1 -2.23(14) . . . . ?
N3 Co2 O2 Co1 -95.73(17) . . . . ?
O8 Co2 O2 Co1 174.31(15) . . . . ?
Co3 Co2 O2 Co1 41.42(11) . . . . ?
Co4 Co2 O2 Co1 93.15(16) . . . . ?
O3 Co1 O2 Co4 8.16(14) . . . . ?
O1 Co1 O2 Co4 95.61(15) . . . . ?
O5 Co1 O2 Co4 -80.09(15) . . . . ?
N1 Co1 O2 Co4 -170.91(16) . . . . ?
Co3 Co1 O2 Co4 52.04(11) . . . . ?
Co2 Co1 O2 Co4 93.37(16) . . . . ?
O3 Co1 O2 Co2 -85.21(15) . . . . ?
O1 Co1 O2 Co2 2.24(14) . . . . ?
O5 Co1 O2 Co2 -173.46(15) . . . . ?
N1 Co1 O2 Co2 95.72(17) . . . . ?
Co4 Co1 O2 Co2 -93.37(16) . . . . ?
Co3 Co1 O2 Co2 -41.33(11) . . . . ?
O4 Co3 O1 Co1 89.64(15) . . . . ?
O3 Co3 O1 Co1 7.27(15) . . . . ?
O10 Co3 O1 Co1 -178.82(16) . . . . ?
O12 Co3 O1 Co1 -83.56(15) . . . . ?
Co2 Co3 O1 Co1 97.68(16) . . . . ?
Co4 Co3 O1 Co1 48.60(10) . . . . ?
O4 Co3 O1 Co2 -8.04(14) . . . . ?
O3 Co3 O1 Co2 -90.41(15) . . . . ?
O10 Co3 O1 Co2 83.51(15) . . . . ?
O12 Co3 O1 Co2 178.76(15) . . . . ?
Co1 Co3 O1 Co2 -97.68(16) . . . . ?
Co4 Co3 O1 Co2 -49.08(10) . . . . ?
O3 Co1 O1 Co3 -7.32(15) . . . . ?
O2 Co1 O1 Co3 -94.67(15) . . . . ?
O11 Co1 O1 Co3 81.41(15) . . . . ?
N1 Co1 O1 Co3 172.14(16) . . . . ?
Co4 Co1 O1 Co3 -51.38(11) . . . . ?
Co2 Co1 O1 Co3 -92.45(16) . . . . ?
O3 Co1 O1 Co2 85.13(15) . . . . ?
O2 Co1 O1 Co2 -2.22(14) . . . . ?
O11 Co1 O1 Co2 173.86(15) . . . . ?
N1 Co1 O1 Co2 -95.41(17) . . . . ?
Co4 Co1 O1 Co2 41.07(11) . . . . ?
Co3 Co1 O1 Co2 92.45(16) . . . . ?
O4 Co2 O1 Co3 8.06(14) . . . . ?
O2 Co2 O1 Co3 95.01(15) . . . . ?
N3 Co2 O1 Co3 -170.89(16) . . . . ?
O9 Co2 O1 Co3 -80.62(15) . . . . ?
Co4 Co2 O1 Co3 51.80(11) . . . . ?
Co1 Co2 O1 Co3 92.78(16) . . . . ?
O4 Co2 O1 Co1 -84.72(15) . . . . ?
O2 Co2 O1 Co1 2.23(14) . . . . ?
N3 Co2 O1 Co1 96.32(17) . . . . ?
O9 Co2 O1 Co1 -173.41(15) . . . . ?
Co3 Co2 O1 Co1 -92.78(16) . . . . ?
Co4 Co2 O1 Co1 -40.99(11) . . . . ?
O2 Co1 O3 Co3 89.66(15) . . . . ?
O1 Co1 O3 Co3 7.30(15) . . . . ?
O5 Co1 O3 Co3 -179.22(15) . . . . ?
O11 Co1 O3 Co3 -82.57(15) . . . . ?
Co4 Co1 O3 Co3 97.75(16) . . . . ?
Co2 Co1 O3 Co3 48.63(10) . . . . ?
O2 Co1 O3 Co4 -8.08(14) . . . . ?
O1 Co1 O3 Co4 -90.44(15) . . . . ?
O5 Co1 O3 Co4 83.03(15) . . . . ?
O11 Co1 O3 Co4 179.69(15) . . . . ?
Co3 Co1 O3 Co4 -97.75(16) . . . . ?
Co2 Co1 O3 Co4 -49.12(10) . . . . ?
O4 Co3 O3 Co1 -94.76(15) . . . . ?
O1 Co3 O3 Co1 -7.32(15) . . . . ?
O12 Co3 O3 Co1 80.28(15) . . . . ?
N5 Co3 O3 Co1 173.12(16) . . . . ?
Co2 Co3 O3 Co1 -51.43(11) . . . . ?
Co4 Co3 O3 Co1 -92.85(16) . . . . ?
O4 Co3 O3 Co4 -1.91(14) . . . . ?
O1 Co3 O3 Co4 85.53(15) . . . . ?
O12 Co3 O3 Co4 173.13(15) . . . . ?
N5 Co3 O3 Co4 -94.04(17) . . . . ?
Co2 Co3 O3 Co4 41.41(11) . . . . ?
Co1 Co3 O3 Co4 92.85(16) . . . . ?
O2 Co4 O3 Co1 8.12(14) . . . . ?
O4 Co4 O3 Co1 94.97(15) . . . . ?
N7 Co4 O3 Co1 -171.81(16) . . . . ?
O6 Co4 O3 Co1 -80.11(15) . . . . ?
Co2 Co4 O3 Co1 51.79(11) . . . . ?
Co3 Co4 O3 Co1 93.07(16) . . . . ?
O2 Co4 O3 Co3 -84.95(15) . . . . ?
O4 Co4 O3 Co3 1.90(14) . . . . ?
N7 Co4 O3 Co3 95.12(17) . . . . ?
O6 Co4 O3 Co3 -173.18(15) . . . . ?
Co1 Co4 O3 Co3 -93.07(16) . . . . ?
Co2 Co4 O3 Co3 -41.28(11) . . . . ?
O2 Co2 O4 Co3 -90.37(15) . . . . ?
O1 Co2 O4 Co3 -8.08(14) . . . . ?
O8 Co2 O4 Co3 178.91(15) . . . . ?
O9 Co2 O4 Co3 82.45(15) . . . . ?
Co4 Co2 O4 Co3 -98.32(16) . . . . ?
Co1 Co2 O4 Co3 -49.27(10) . . . . ?
O2 Co2 O4 Co4 7.95(14) . . . . ?
O1 Co2 O4 Co4 90.24(15) . . . . ?
O8 Co2 O4 Co4 -82.77(15) . . . . ?
O9 Co2 O4 Co4 -179.23(15) . . . . ?
Co3 Co2 O4 Co4 98.32(16) . . . . ?
Co1 Co2 O4 Co4 49.05(10) . . . . ?
O1 Co3 O4 Co2 8.12(14) . . . . ?
O3 Co3 O4 Co2 95.29(15) . . . . ?
O10 Co3 O4 Co2 -79.43(15) . . . . ?
N5 Co3 O4 Co2 -172.07(16) . . . . ?
Co1 Co3 O4 Co2 51.98(10) . . . . ?
Co4 Co3 O4 Co2 93.38(16) . . . . ?
O1 Co3 O4 Co4 -85.26(15) . . . . ?
O3 Co3 O4 Co4 1.92(14) . . . . ?
O10 Co3 O4 Co4 -172.80(15) . . . . ?
N5 Co3 O4 Co4 94.56(17) . . . . ?
Co2 Co3 O4 Co4 -93.38(16) . . . . ?
Co1 Co3 O4 Co4 -41.39(11) . . . . ?
O2 Co4 O4 Co2 -7.98(14) . . . . ?
O3 Co4 O4 Co2 -95.15(15) . . . . ?
N7 Co4 O4 Co2 170.04(16) . . . . ?
O7 Co4 O4 Co2 79.23(15) . . . . ?
Co1 Co4 O4 Co2 -51.80(11) . . . . ?
Co3 Co4 O4 Co2 -93.24(16) . . . . ?
O2 Co4 O4 Co3 85.25(15) . . . . ?
O3 Co4 O4 Co3 -1.91(14) . . . . ?
N7 Co4 O4 Co3 -96.73(17) . . . . ?
O7 Co4 O4 Co3 172.47(15) . . . . ?
Co1 Co4 O4 Co3 41.44(11) . . . . ?
Co2 Co4 O4 Co3 93.24(16) . . . . ?
C20 N3 C16 C17 1.3(8) . . . . ?
Co2 N3 C16 C17 178.4(4) . . . . ?
C10 C9 N1 C13 -2.8(9) . . . . ?
C10 C9 N1 Co1 176.5(5) . . . . ?
C36 N8 C32 C31 -177.0(6) . . . . ?
C35 N8 C32 C31 2.4(9) . . . . ?
C36 N8 C32 C33 3.8(9) . . . . ?
C35 N8 C32 C33 -176.7(6) . . . . ?
C14 N2 C11 C12 175.7(6) . . . . ?
C15 N2 C11 C12 8.6(9) . . . . ?
C14 N2 C11 C10 -5.6(10) . . . . ?
C15 N2 C11 C10 -172.7(6) . . . . ?
N8 C32 C31 C30 -178.2(5) . . . . ?
C33 C32 C31 C30 1.1(8) . . . . ?
Co2 O8 C3 O7 -10.1(7) . . . . ?
Co2 O8 C3 C4 169.3(3) . . . . ?
Co4 O7 C3 O8 5.0(7) . . . . ?
Co4 O7 C3 C4 -174.4(3) . . . . ?
C23 N5 C27 C26 -3.6(7) . . . . ?
Co3 N5 C27 C26 174.4(4) . . . . ?
Co2 O9 C5 O10 4.4(7) . . . . ?
Co2 O9 C5 C6 -176.1(3) . . . . ?
Co3 O10 C5 O9 1.3(7) . . . . ?
Co3 O10 C5 C6 -178.2(3) . . . . ?
C29 N6 C25 C24 13.4(8) . . . . ?
C28 N6 C25 C24 176.9(5) . . . . ?
C29 N6 C25 C26 -169.8(6) . . . . ?
C28 N6 C25 C26 -6.3(8) . . . . ?
C23 C24 C25 N6 174.4(5) . . . . ?
C23 C24 C25 C26 -2.6(8) . . . . ?
C27 N5 C23 C24 2.6(7) . . . . ?
Co3 N5 C23 C24 -175.3(4) . . . . ?
C25 C24 C23 N5 0.4(8) . . . . ?
Co4 O6 C1 O5 -2.4(7) . . . . ?
Co4 O6 C1 C2 176.7(3) . . . . ?
Co1 O5 C1 O6 7.8(7) . . . . ?
Co1 O5 C1 C2 -171.3(3) . . . . ?
Co1 O11 C7 O12 -7.5(7) . . . . ?
Co1 O11 C7 C8 170.5(4) . . . . ?
Co3 O12 C7 O11 3.2(7) . . . . ?
Co3 O12 C7 C8 -174.7(4) . . . . ?
N3 C16 C17 C18 -0.3(9) . . . . ?
N1 C9 C10 C11 1.3(10) . . . . ?
N2 C11 C10 C9 -176.6(6) . . . . ?
C12 C11 C10 C9 2.2(9) . . . . ?
C16 N3 C20 C19 -0.2(8) . . . . ?
Co2 N3 C20 C19 -177.3(4) . . . . ?
C18 C19 C20 N3 -1.9(9) . . . . ?
N2 C11 C12 C13 174.8(5) . . . . ?
C10 C11 C12 C13 -4.1(8) . . . . ?
N5 C27 C26 C25 1.4(8) . . . . ?
N6 C25 C26 C27 -175.3(5) . . . . ?
C24 C25 C26 C27 1.7(8) . . . . ?
N8 C32 C33 C34 177.0(5) . . . . ?
C31 C32 C33 C34 -2.2(8) . . . . ?
C30 N7 C34 C33 -0.1(8) . . . . ?
Co4 N7 C34 C33 176.0(4) . . . . ?
C32 C33 C34 N7 1.9(9) . . . . ?
C21 N4 C18 C17 -2.0(10) . . . . ?
C22 N4 C18 C17 -175.1(6) . . . . ?
C21 N4 C18 C19 178.7(6) . . . . ?
C22 N4 C18 C19 5.6(9) . . . . ?
C16 C17 C18 N4 178.9(6) . . . . ?
C16 C17 C18 C19 -1.8(8) . . . . ?
C20 C19 C18 N4 -177.8(5) . . . . ?
C20 C19 C18 C17 2.8(8) . . . . ?
C9 N1 C13 C12 0.8(8) . . . . ?
Co1 N1 C13 C12 -178.5(4) . . . . ?
C11 C12 C13 N1 2.7(8) . . . . ?
C34 N7 C30 C31 -1.2(8) . . . . ?
Co4 N7 C30 C31 -177.5(4) . . . . ?
C32 C31 C30 N7 0.7(9) . . . . ?

_refine_diff_density_max         1.278
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.140

