# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_14
_audit_block_doi                 10.5517/ccdc.csd.cc28stb7
_database_code_depnum_ccdc_archive 'CCDC 2109219'
loop_
_audit_author_name
_audit_author_address
'Bing Liu'
;Shaanxi University of Sciences and Technology
China
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H38 Cl2 Co3 N2 O14'
_chemical_formula_weight         946.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   12.7807(3)
_cell_length_b                   9.5182(3)
_cell_length_c                   17.9186(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.452(2)
_cell_angle_gamma                90
_cell_volume                     2079.45(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6795
_cell_measurement_theta_min      3.7280
_cell_measurement_theta_max      75.1290

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             966
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    10.999
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.19a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13681
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         5.897
_diffrn_reflns_theta_max         75.442
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4075
_reflns_number_gt                3375
_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       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELX-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELX-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0883P)²+6.1645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4075
_refine_ls_number_parameters     320
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1809
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.066
_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 0.79711(5) 0.53641(9) 0.07172(4) 0.0349(2) Uani 1 1 d . . . . .
Co2 Co 1.0000 0.5000 0.0000 0.0329(3) Uani 1 2 d S . P . .
Cl1 Cl 0.69040(11) 0.6362(2) 0.13610(10) 0.0740(6) Uani 1 1 d . . . . .
C11 C 1.0454(3) 0.2793(6) 0.2162(2) 0.0357(11) Uani 1 1 d . . . . .
C12 C 1.0063(3) 0.2507(6) 0.2789(2) 0.0375(11) Uani 1 1 d . . . . .
H12 H 0.9342 0.2730 0.2755 0.045 Uiso 1 1 calc R U . . .
C13 C 1.0728(3) 0.1899(6) 0.3462(2) 0.0366(11) Uani 1 1 d . . . . .
H13 H 1.0455 0.1714 0.3878 0.044 Uiso 1 1 calc R U . . .
C14 C 1.1813(3) 0.1559(6) 0.3519(2) 0.0371(11) Uani 1 1 d . . . . .
C15 C 1.2203(3) 0.1809(7) 0.2881(3) 0.0449(13) Uani 1 1 d . . . . .
H15 H 1.2920 0.1564 0.2912 0.054 Uiso 1 1 calc R U . . .
C16 C 1.1535(4) 0.2416(7) 0.2204(3) 0.0442(13) Uani 1 1 d . . . . .
H16 H 1.1798 0.2573 0.1780 0.053 Uiso 1 1 calc R U . . .
C17 C 0.9759(3) 0.3519(6) 0.1457(3) 0.0392(12) Uani 1 1 d . . . . .
C18 C 1.2541(3) 0.0936(6) 0.4254(3) 0.0388(11) Uani 1 1 d . . . . .
O11 O 0.8859(2) 0.4039(5) 0.15023(18) 0.0465(9) Uani 1 1 d . . . . .
O12 O 1.0095(3) 0.3613(4) 0.08699(18) 0.0465(9) Uani 1 1 d . . . . .
O13 O 1.2103(2) 0.0626(4) 0.47851(18) 0.0437(9) Uani 1 1 d . . . . .
O14 O 1.3532(2) 0.0745(5) 0.42933(19) 0.0471(9) Uani 1 1 d . . . . .
C21 C 0.9354(3) 0.8862(6) 0.0054(3) 0.0398(11) Uani 1 1 d . . . . .
C22 C 0.8914(4) 0.9945(7) -0.0457(3) 0.0459(13) Uani 1 1 d . . . . .
H22 H 0.8184 0.9908 -0.0763 0.055 Uiso 1 1 calc R U . . .
C23 C 0.9556(4) 1.1086(7) -0.0515(3) 0.0436(13) Uani 1 1 d . . . . .
H23 H 0.9260 1.1813 -0.0861 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8657(4) 0.7629(7) 0.0114(3) 0.0486(14) Uani 1 1 d . . . . .
O21 O 0.9143(2) 0.6558(4) 0.05201(17) 0.0378(8) Uani 1 1 d . . . . .
O22 O 0.7654(3) 0.7666(6) -0.0200(3) 0.0783(15) Uani 1 1 d . . . . .
N1 N 0.5673(9) 1.2254(15) 0.1418(10) 0.076(3) Uani 0.5 1 d D U P A 1
C1 C 0.7109(13) 1.078(2) 0.0956(12) 0.111(6) Uani 0.5 1 d D U P A 1
H1 H 0.7849 1.0550 0.1122 0.133 Uiso 0.5 1 calc R U P A 1
C2 C 0.6831(10) 1.1938(16) 0.1408(9) 0.075(3) Uani 0.5 1 d D U P A 1
H2A H 0.7104 1.2792 0.1237 0.090 Uiso 0.5 1 calc R U P A 1
H2B H 0.7264 1.1792 0.1948 0.090 Uiso 0.5 1 calc R U P A 1
C3 C 0.5699(11) 1.3290(15) 0.2056(9) 0.080(3) Uani 0.5 1 d D U P A 1
H3A H 0.6116 1.2907 0.2551 0.120 Uiso 0.5 1 calc R U P A 1
H3B H 0.4963 1.3477 0.2063 0.120 Uiso 0.5 1 calc R U P A 1
H3C H 0.6033 1.4148 0.1961 0.120 Uiso 0.5 1 calc R U P A 1
C4 C 0.5175(12) 1.0916(16) 0.1580(11) 0.083(3) Uani 0.5 1 d D U P A 1
H4A H 0.4781 1.0478 0.1094 0.124 Uiso 0.5 1 calc R U P A 1
H4B H 0.4680 1.1111 0.1877 0.124 Uiso 0.5 1 calc R U P A 1
H4C H 0.5743 1.0296 0.1872 0.124 Uiso 0.5 1 calc R U P A 1
C5 C 0.5072(13) 1.2979(18) 0.0668(10) 0.078(3) Uani 0.5 1 d D U P A 1
H5A H 0.5494 1.3767 0.0588 0.117 Uiso 0.5 1 calc R U P A 1
H5B H 0.4372 1.3299 0.0696 0.117 Uiso 0.5 1 calc R U P A 1
H5C H 0.4965 1.2333 0.0240 0.117 Uiso 0.5 1 calc R U P A 1
O1 O 0.6559(11) 1.004(2) 0.0391(12) 0.181(7) Uani 0.5 1 d D U P A 1
H1A H 0.6604 0.9215 0.0522 0.272 Uiso 0.5 1 calc R U P A 1
C4A C 0.4721(11) 1.0958(15) 0.1348(8) 0.063(2) Uani 0.5 1 d D U P B 2
H4AA H 0.4825 1.0718 0.1885 0.094 Uiso 0.5 1 calc R U P B 2
H4AB H 0.4952 1.0188 0.1088 0.094 Uiso 0.5 1 calc R U P B 2
H4AC H 0.3960 1.1152 0.1095 0.094 Uiso 0.5 1 calc R U P B 2
N1A N 0.5394(9) 1.2244(15) 0.1306(8) 0.063(2) Uani 0.5 1 d D U P B 2
C2A C 0.4955(12) 1.3371(16) 0.1728(7) 0.073(2) Uani 0.5 1 d D U P B 2
H2AA H 0.5223 1.4273 0.1611 0.088 Uiso 0.5 1 calc R U P B 2
H2AB H 0.4162 1.3384 0.1515 0.088 Uiso 0.5 1 calc R U P B 2
C3A C 0.5045(13) 1.2561(18) 0.0437(7) 0.057(3) Uani 0.5 1 d D U P B 2
H3AA H 0.4741 1.1730 0.0150 0.085 Uiso 0.5 1 calc R U P B 2
H3AB H 0.5671 1.2862 0.0287 0.085 Uiso 0.5 1 calc R U P B 2
H3AC H 0.4503 1.3292 0.0323 0.085 Uiso 0.5 1 calc R U P B 2
C5A C 0.6577(11) 1.1944(19) 0.1639(8) 0.066(3) Uani 0.5 1 d D U P B 2
H5AA H 0.6703 1.1456 0.2127 0.100 Uiso 0.5 1 calc R U P B 2
H5AB H 0.6980 1.2811 0.1725 0.100 Uiso 0.5 1 calc R U P B 2
H5AC H 0.6817 1.1370 0.1281 0.100 Uiso 0.5 1 calc R U P B 2
C1A C 0.5244(14) 1.3227(18) 0.2598(8) 0.086(3) Uani 0.5 1 d D U P B 2
H1AA H 0.5689 1.3868 0.2942 0.103 Uiso 0.5 1 calc R U P B 2
O1A O 0.4804(10) 1.2088(14) 0.2840(6) 0.093(3) Uani 0.5 1 d D U P B 2
H1AB H 0.5057 1.2012 0.3317 0.139 Uiso 0.5 1 calc R U 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
Co1 O13 1.949(3) 4_565 ?
Co1 O11 1.975(3) . ?
Co1 O21 1.994(3) . ?
Co1 Cl1 2.2443(14) . ?
Co2 O12 2.019(3) 3_765 ?
Co2 O12 2.019(3) . ?
Co2 O14 2.050(3) 4_565 ?
Co2 O14 2.050(3) 2_755 ?
Co2 O21 2.209(3) . ?
Co2 O21 2.209(3) 3_765 ?
C11 C12 1.386(6) . ?
C11 C16 1.408(6) . ?
C11 C17 1.480(6) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(6) . ?
C14 C18 1.489(6) . ?
C15 C16 1.383(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O12 1.252(5) . ?
C17 O11 1.277(6) . ?
C18 O14 1.260(5) . ?
C18 O13 1.276(6) . ?
O13 Co1 1.949(3) 4_666 ?
O14 Co2 2.050(3) 2_745 ?
C21 C22 1.382(8) . ?
C21 C23 1.392(6) 3_775 ?
C21 C24 1.496(8) . ?
C22 C23 1.383(8) . ?
C22 H22 0.9300 . ?
C23 C21 1.392(6) 3_775 ?
C23 H23 0.9300 . ?
C24 O22 1.237(6) . ?
C24 O21 1.297(7) . ?
N1 C3 1.502(19) . ?
N1 C4 1.490(14) . ?
N1 C5 1.502(16) . ?
N1 C2 1.516(13) . ?
C1 O1 1.260(13) . ?
C1 C2 1.470(14) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O1 H1A 0.8200 . ?
C4A N1A 1.509(14) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
N1A C5A 1.477(15) . ?
N1A C3A 1.517(16) . ?
N1A C2A 1.514(17) . ?
C2A C1A 1.496(16) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C1A O1A 1.353(15) . ?
C1A H1AA 0.9300 . ?
O1A H1AB 0.8200 . ?

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
O13 Co1 O11 111.07(17) 4_565 . ?
O13 Co1 O21 112.87(13) 4_565 . ?
O11 Co1 O21 100.86(14) . . ?
O13 Co1 Cl1 111.57(11) 4_565 . ?
O11 Co1 Cl1 102.25(11) . . ?
O21 Co1 Cl1 117.02(12) . . ?
O12 Co2 O12 180.0 3_765 . ?
O12 Co2 O14 85.26(15) 3_765 4_565 ?
O12 Co2 O14 94.74(15) . 4_565 ?
O12 Co2 O14 94.74(15) 3_765 2_755 ?
O12 Co2 O14 85.26(15) . 2_755 ?
O14 Co2 O14 180.00(18) 4_565 2_755 ?
O12 Co2 O21 87.94(13) 3_765 . ?
O12 Co2 O21 92.06(13) . . ?
O14 Co2 O21 90.85(13) 4_565 . ?
O14 Co2 O21 89.15(13) 2_755 . ?
O12 Co2 O21 92.06(13) 3_765 3_765 ?
O12 Co2 O21 87.94(13) . 3_765 ?
O14 Co2 O21 89.15(13) 4_565 3_765 ?
O14 Co2 O21 90.85(13) 2_755 3_765 ?
O21 Co2 O21 180.0 . 3_765 ?
C12 C11 C16 119.6(4) . . ?
C12 C11 C17 120.9(4) . . ?
C16 C11 C17 119.5(4) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 C18 120.0(4) . . ?
C15 C14 C18 120.6(4) . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 119.3(4) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
O12 C17 O11 124.6(4) . . ?
O12 C17 C11 118.8(4) . . ?
O11 C17 C11 116.6(4) . . ?
O14 C18 O13 125.7(4) . . ?
O14 C18 C14 117.3(4) . . ?
O13 C18 C14 117.0(4) . . ?
C17 O11 Co1 122.6(3) . . ?
C17 O12 Co2 137.6(4) . . ?
C18 O13 Co1 119.1(3) . 4_666 ?
C18 O14 Co2 143.4(3) . 2_745 ?
C22 C21 C23 120.2(5) . 3_775 ?
C22 C21 C24 120.0(4) . . ?
C23 C21 C24 119.8(5) 3_775 . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C21 119.6(5) . 3_775 ?
C22 C23 H23 120.2 . . ?
C21 C23 H23 120.2 3_775 . ?
O22 C24 O21 122.2(6) . . ?
O22 C24 C21 120.2(6) . . ?
O21 C24 C21 117.5(4) . . ?
C24 O21 Co1 106.8(3) . . ?
C24 O21 Co2 120.4(3) . . ?
Co1 O21 Co2 100.73(16) . . ?
C3 N1 C4 109.1(14) . . ?
C3 N1 C5 105.5(12) . . ?
C4 N1 C5 115.7(11) . . ?
C3 N1 C2 109.9(11) . . ?
C4 N1 C2 108.0(12) . . ?
C5 N1 C2 108.6(14) . . ?
O1 C1 C2 133.7(15) . . ?
O1 C1 H1 113.1 . . ?
C2 C1 H1 113.1 . . ?
C1 C2 N1 123.6(13) . . ?
C1 C2 H2A 106.4 . . ?
N1 C2 H2A 106.4 . . ?
C1 C2 H2B 106.4 . . ?
N1 C2 H2B 106.4 . . ?
H2A C2 H2B 106.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 O1 H1A 109.5 . . ?
N1A C4A H4AA 109.5 . . ?
N1A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
N1A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C5A N1A C3A 113.8(12) . . ?
C5A N1A C4A 110.6(11) . . ?
C3A N1A C4A 102.4(11) . . ?
C5A N1A C2A 115.0(13) . . ?
C3A N1A C2A 109.4(11) . . ?
C4A N1A C2A 104.4(11) . . ?
C1A C2A N1A 116.3(13) . . ?
C1A C2A H2AA 108.2 . . ?
N1A C2A H2AA 108.2 . . ?
C1A C2A H2AB 108.2 . . ?
N1A C2A H2AB 108.2 . . ?
H2AA C2A H2AB 107.4 . . ?
N1A C3A H3AA 109.5 . . ?
N1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
N1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N1A C5A H5AA 109.5 . . ?
N1A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
N1A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
O1A C1A C2A 114.3(13) . . ?
O1A C1A H1AA 122.8 . . ?
C2A C1A H1AA 122.8 . . ?
C1A O1A H1AB 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
C16 C11 C12 C13 2.0(8) . . . . ?
C17 C11 C12 C13 -176.5(5) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C12 C13 C14 C15 -1.7(8) . . . . ?
C12 C13 C14 C18 178.4(5) . . . . ?
C13 C14 C15 C16 1.5(9) . . . . ?
C18 C14 C15 C16 -178.6(5) . . . . ?
C14 C15 C16 C11 0.5(9) . . . . ?
C12 C11 C16 C15 -2.2(8) . . . . ?
C17 C11 C16 C15 176.4(5) . . . . ?
C12 C11 C17 O12 -171.9(5) . . . . ?
C16 C11 C17 O12 9.6(8) . . . . ?
C12 C11 C17 O11 9.7(8) . . . . ?
C16 C11 C17 O11 -168.9(5) . . . . ?
C13 C14 C18 O14 -175.0(5) . . . . ?
C15 C14 C18 O14 5.1(8) . . . . ?
C13 C14 C18 O13 5.8(8) . . . . ?
C15 C14 C18 O13 -174.1(5) . . . . ?
O12 C17 O11 Co1 -11.1(8) . . . . ?
C11 C17 O11 Co1 167.2(3) . . . . ?
O11 C17 O12 Co2 32.1(8) . . . . ?
C11 C17 O12 Co2 -146.2(4) . . . . ?
O14 C18 O13 Co1 -5.2(8) . . . 4_666 ?
C14 C18 O13 Co1 173.9(4) . . . 4_666 ?
O13 C18 O14 Co2 -0.1(11) . . . 2_745 ?
C14 C18 O14 Co2 -179.2(4) . . . 2_745 ?
C23 C21 C22 C23 0.3(9) 3_775 . . . ?
C24 C21 C22 C23 -179.9(5) . . . . ?
C21 C22 C23 C21 -0.3(9) . . . 3_775 ?
C22 C21 C24 O22 -10.9(8) . . . . ?
C23 C21 C24 O22 168.9(6) 3_775 . . . ?
C22 C21 C24 O21 170.9(5) . . . . ?
C23 C21 C24 O21 -9.3(7) 3_775 . . . ?
O22 C24 O21 Co1 -13.0(7) . . . . ?
C21 C24 O21 Co1 165.2(4) . . . . ?
O22 C24 O21 Co2 100.7(6) . . . . ?
C21 C24 O21 Co2 -81.1(5) . . . . ?
O1 C1 C2 N1 18(4) . . . . ?
C3 N1 C2 C1 168.4(16) . . . . ?
C4 N1 C2 C1 50(2) . . . . ?
C5 N1 C2 C1 -76.6(19) . . . . ?
C5A N1A C2A C1A -49.5(16) . . . . ?
C3A N1A C2A C1A -179.0(12) . . . . ?
C4A N1A C2A C1A 72.0(15) . . . . ?
N1A C2A C1A O1A -65.6(18) . . . . ?

_refine_diff_density_max         1.154
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.099

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

data_15
_audit_block_doi                 10.5517/ccdc.csd.cc28stc8
_database_code_depnum_ccdc_archive 'CCDC 2109220'
loop_
_audit_author_name
_audit_author_address
'Bing Liu'
;Shaanxi University of Sciences and Technology
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H60 Co3 N6 O20'
_chemical_formula_weight         1217.81

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.8455(2)
_cell_length_b                   9.70870(10)
_cell_length_c                   18.40350(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.6060(10)
_cell_angle_gamma                90
_cell_volume                     5857.02(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    21138
_cell_measurement_theta_min      2.6830
_cell_measurement_theta_max      75.8790

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             2524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.914
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32618
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.242
_diffrn_reflns_theta_max         26.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6002
_reflns_number_gt                5676
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1260P)²+58.7195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6002
_refine_ls_number_parameters     350
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.2399
_refine_ls_wR_factor_gt          0.2371
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.134
_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 0.15266(2) 0.79647(7) 0.48345(3) 0.0253(2) Uani 1 1 d . . . . .
Co2 Co 0.2500 0.7500 0.5000 0.0222(2) Uani 1 2 d S . P . .
O11 O 0.15305(10) 0.7020(4) 0.57938(19) 0.0306(8) Uani 1 1 d . . . . .
O12 O 0.21447(9) 0.6193(3) 0.55734(17) 0.0230(6) Uani 1 1 d . . . . .
O13 O 0.15836(10) 0.3256(4) 0.90007(18) 0.0272(7) Uani 1 1 d . . . . .
O14 O 0.22674(9) 0.3201(3) 0.90056(16) 0.0227(6) Uani 1 1 d . . . . .
C11 C 0.18643(13) 0.5591(5) 0.6680(2) 0.0227(9) Uani 1 1 d . . . . .
C12 C 0.15117(14) 0.5411(6) 0.7047(3) 0.0323(11) Uani 1 1 d . . . . .
H12A H 0.1264 0.5747 0.6850 0.039 Uiso 1 1 calc R U . . .
C13 C 0.15316(14) 0.4724(6) 0.7713(3) 0.0327(11) Uani 1 1 d . . . . .
H13A H 0.1295 0.4590 0.7956 0.039 Uiso 1 1 calc R U . . .
C14 C 0.19005(13) 0.4241(5) 0.8014(2) 0.0238(9) Uani 1 1 d . . . . .
C15 C 0.22540(14) 0.4439(6) 0.7648(3) 0.0296(10) Uani 1 1 d . . . . .
H15A H 0.2503 0.4128 0.7854 0.035 Uiso 1 1 calc R U . . .
C16 C 0.22367(14) 0.5094(5) 0.6981(3) 0.0288(10) Uani 1 1 d . . . . .
H16A H 0.2473 0.5205 0.6733 0.035 Uiso 1 1 calc R U . . .
C17 C 0.18475(13) 0.6316(5) 0.5962(2) 0.0227(9) Uani 1 1 d . . . . .
C18 C 0.19238(13) 0.3507(5) 0.8734(2) 0.0217(8) Uani 1 1 d . . . . .
O21 O 0.20361(9) 0.9077(3) 0.50232(17) 0.0198(6) Uani 1 1 d . . . . .
O22 O 0.18322(12) 1.0063(4) 0.3968(2) 0.0349(8) Uani 1 1 d . . . . .
C21 C 0.22804(13) 1.1323(4) 0.4783(2) 0.0226(9) Uani 1 1 d . . . . .
C22 C 0.24610(14) 1.1422(5) 0.5485(2) 0.0249(9) Uani 1 1 d . . . . .
H22A H 0.2437 1.0696 0.5810 0.030 Uiso 1 1 calc R U . . .
C23 C 0.23255(15) 1.2413(5) 0.4297(3) 0.0269(9) Uani 1 1 d . . . . .
H23A H 0.2210 1.2350 0.3824 0.032 Uiso 1 1 calc R U . . .
C24 C 0.20361(13) 1.0094(4) 0.4556(3) 0.0238(9) Uani 1 1 d . . . . .
O31 O 0.10869(12) 0.9366(5) 0.4864(3) 0.0492(11) Uani 1 1 d . . . . .
O32 O 0.07821(15) 0.7376(5) 0.4722(3) 0.0600(14) Uani 1 1 d . . . . .
C31 C 0.03665(15) 0.9339(6) 0.4904(3) 0.0360(12) Uani 1 1 d . . . . .
C32 C 0.03537(17) 1.0750(7) 0.4996(4) 0.0474(15) Uani 1 1 d . . . . .
H32A H 0.0593 1.1263 0.4992 0.057 Uiso 1 1 calc R U . . .
C33 C 0.00140(18) 0.8597(7) 0.4905(4) 0.0496(15) Uani 1 1 d . . . . .
H33A H 0.0020 0.7648 0.4840 0.060 Uiso 1 1 calc R U . . .
C34 C 0.07670(17) 0.8624(7) 0.4821(3) 0.0409(13) Uani 1 1 d . . . . .
N3 N 0.1127(3) 2.0124(12) 0.2361(6) 0.120(3) Uani 1 1 d D U . . .
C7 C 0.1054(5) 1.8880(15) 0.2752(8) 0.148(5) Uani 1 1 d D U . . .
H7A H 0.1198 1.8147 0.2517 0.178 Uiso 1 1 calc R U . . .
H7B H 0.1185 1.8987 0.3236 0.178 Uiso 1 1 calc R U . . .
C5 C 0.0844(4) 2.0418(17) 0.1749(8) 0.144(5) Uani 1 1 d D U . . .
H5A H 0.0571 2.0247 0.1881 0.216 Uiso 1 1 calc R U . . .
H5B H 0.0870 2.1366 0.1610 0.216 Uiso 1 1 calc R U . . .
H5C H 0.0904 1.9838 0.1347 0.216 Uiso 1 1 calc R U . . .
C4 C 0.1536(4) 2.035(2) 0.2209(10) 0.194(7) Uani 1 1 d D U . . .
H4A H 0.1556 2.1201 0.1947 0.291 Uiso 1 1 calc R U . . .
H4B H 0.1701 2.0401 0.2657 0.291 Uiso 1 1 calc R U . . .
H4C H 0.1628 1.9607 0.1918 0.291 Uiso 1 1 calc R U . . .
C6 C 0.1034(6) 2.1193(19) 0.2990(11) 0.237(11) Uani 1 1 d D U . . .
H6A H 0.0757 2.1086 0.3118 0.356 Uiso 1 1 calc R U . . .
H6B H 0.1215 2.1021 0.3410 0.356 Uiso 1 1 calc R U . . .
H6C H 0.1074 2.2116 0.2820 0.356 Uiso 1 1 calc R U . . .
O2 O 0.0349(7) 1.791(3) 0.2263(13) 0.313(12) Uani 1 1 d D U . . .
H2A H 0.0121 1.7906 0.2419 0.470 Uiso 1 1 calc R U . . .
C8 C 0.0651(7) 1.840(3) 0.2840(16) 0.263(13) Uani 1 1 d D U . . .
H8A H 0.0516 1.9144 0.3083 0.316 Uiso 1 1 calc R U . . .
H8B H 0.0680 1.7656 0.3190 0.316 Uiso 1 1 calc R U . . .
O1 O 0.0761(4) 1.6774(12) 0.1160(8) 0.159(5) Uani 1 1 d . . . . .
N1 N 0.1072(4) 1.5858(18) 0.0200(9) 0.173(7) Uani 1 1 d D . . . .
H1A H 0.1026 1.5215 -0.0116 0.208 Uiso 1 1 calc R U . . .
C1 C 0.0782(4) 1.5856(14) 0.0719(10) 0.127(6) Uani 1 1 d D . . . .
C2 C 0.1405(5) 1.6592(17) 0.0057(11) 0.145(6) Uani 1 1 d D U . . .
H2B H 0.1520 1.6233 -0.0372 0.217 Uiso 1 1 calc R U . . .
H2C H 0.1331 1.7539 -0.0022 0.217 Uiso 1 1 calc R U . . .
H2D H 0.1603 1.6529 0.0462 0.217 Uiso 1 1 calc R U . . .
N2 N 0.0504(5) 1.471(2) 0.0784(11) 0.196(7) Uani 1 1 d D U . . .
H2E H 0.0526 1.4014 0.0501 0.235 Uiso 1 1 calc R U . . .
C3 C 0.0180(9) 1.469(3) 0.1319(16) 0.274(15) Uani 1 1 d D U . . .
H3A H 0.0031 1.3837 0.1270 0.411 Uiso 1 1 calc R U . . .
H3B H 0.0304 1.4759 0.1804 0.411 Uiso 1 1 calc R U . . .
H3C H -0.0003 1.5445 0.1226 0.411 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 O13 1.957(3) 6_565 ?
Co1 O31 1.987(4) . ?
Co1 O11 1.989(3) . ?
Co1 O21 2.003(3) . ?
Co2 O14 2.054(3) 6_565 ?
Co2 O14 2.054(3) 4_556 ?
Co2 O12 2.059(3) 7_566 ?
Co2 O12 2.059(3) . ?
Co2 O21 2.162(3) 7_566 ?
Co2 O21 2.162(3) . ?
O11 C17 1.267(6) . ?
O12 C17 1.252(5) . ?
O13 C18 1.272(5) . ?
O13 Co1 1.957(3) 6_566 ?
O14 C18 1.242(5) . ?
O14 Co2 2.054(3) 4_546 ?
C11 C12 1.388(6) . ?
C11 C16 1.397(6) . ?
C11 C17 1.495(6) . ?
C12 C13 1.392(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.382(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.392(6) . ?
C14 C18 1.502(6) . ?
C15 C16 1.381(6) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
O21 C24 1.310(5) . ?
O22 C24 1.236(6) . ?
C21 C22 1.391(6) . ?
C21 C23 1.399(6) . ?
C21 C24 1.483(6) . ?
C22 C23 1.377(7) 7_576 ?
C22 H22A 0.9300 . ?
C23 C22 1.377(7) 7_576 ?
C23 H23A 0.9300 . ?
O31 C34 1.272(8) . ?
O32 C34 1.226(8) . ?
C31 C33 1.364(9) . ?
C31 C32 1.381(9) . ?
C31 C34 1.504(7) . ?
C32 C33 1.386(8) 5_576 ?
C32 H32A 0.9300 . ?
C33 C32 1.386(8) 5_576 ?
C33 H33A 0.9300 . ?
N3 C4 1.406(13) . ?
N3 C7 1.434(12) . ?
N3 C5 1.443(11) . ?
N3 C6 1.599(14) . ?
C7 C8 1.422(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O2 C8 1.487(18) . ?
O2 H2A 0.8200 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O1 C1 1.210(18) . ?
N1 C2 1.346(14) . ?
N1 C1 1.392(15) . ?
N1 H1A 0.8600 . ?
C1 N2 1.447(15) . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
N2 C3 1.494(17) . ?
N2 H2E 0.8600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Co1 O31 122.76(18) 6_565 . ?
O13 Co1 O11 114.91(16) 6_565 . ?
O31 Co1 O11 104.82(17) . . ?
O13 Co1 O21 110.02(13) 6_565 . ?
O31 Co1 O21 103.12(16) . . ?
O11 Co1 O21 97.81(14) . . ?
O14 Co2 O14 180.0 6_565 4_556 ?
O14 Co2 O12 86.48(13) 6_565 7_566 ?
O14 Co2 O12 93.52(13) 4_556 7_566 ?
O14 Co2 O12 93.52(13) 6_565 . ?
O14 Co2 O12 86.48(13) 4_556 . ?
O12 Co2 O12 180.00(14) 7_566 . ?
O14 Co2 O21 88.33(12) 6_565 7_566 ?
O14 Co2 O21 91.67(12) 4_556 7_566 ?
O12 Co2 O21 90.20(12) 7_566 7_566 ?
O12 Co2 O21 89.80(12) . 7_566 ?
O14 Co2 O21 91.67(12) 6_565 . ?
O14 Co2 O21 88.33(12) 4_556 . ?
O12 Co2 O21 89.81(12) 7_566 . ?
O12 Co2 O21 90.20(12) . . ?
O21 Co2 O21 180.0 7_566 . ?
C17 O11 Co1 115.1(3) . . ?
C17 O12 Co2 136.2(3) . . ?
C18 O13 Co1 123.3(3) . 6_566 ?
C18 O14 Co2 135.7(3) . 4_546 ?
C12 C11 C16 120.0(4) . . ?
C12 C11 C17 120.3(4) . . ?
C16 C11 C17 119.7(4) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 C18 120.6(4) . . ?
C15 C14 C18 119.6(4) . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16A 120.1 . . ?
C11 C16 H16A 120.1 . . ?
O12 C17 O11 124.8(4) . . ?
O12 C17 C11 118.2(4) . . ?
O11 C17 C11 117.0(4) . . ?
O14 C18 O13 126.6(4) . . ?
O14 C18 C14 117.6(4) . . ?
O13 C18 C14 115.7(4) . . ?
C24 O21 Co1 109.1(3) . . ?
C24 O21 Co2 119.4(3) . . ?
Co1 O21 Co2 101.36(12) . . ?
C22 C21 C23 119.0(4) . . ?
C22 C21 C24 120.6(4) . . ?
C23 C21 C24 120.3(4) . . ?
C23 C22 C21 120.4(4) 7_576 . ?
C23 C22 H22A 119.8 7_576 . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C21 120.6(5) 7_576 . ?
C22 C23 H23A 119.7 7_576 . ?
C21 C23 H23A 119.7 . . ?
O22 C24 O21 122.3(4) . . ?
O22 C24 C21 121.3(4) . . ?
O21 C24 C21 116.3(4) . . ?
C34 O31 Co1 102.1(4) . . ?
C33 C31 C32 119.4(5) . . ?
C33 C31 C34 120.3(6) . . ?
C32 C31 C34 120.3(5) . . ?
C31 C32 C33 120.2(6) . 5_576 ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 5_576 . ?
C31 C33 C32 120.4(6) . 5_576 ?
C31 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 5_576 . ?
O32 C34 O31 121.8(5) . . ?
O32 C34 C31 121.0(6) . . ?
O31 C34 C31 117.2(6) . . ?
C4 N3 C7 115.0(11) . . ?
C4 N3 C5 112.9(11) . . ?
C7 N3 C5 116.1(10) . . ?
C4 N3 C6 105.7(11) . . ?
C7 N3 C6 97.9(10) . . ?
C5 N3 C6 107.1(13) . . ?
C8 C7 N3 121.2(17) . . ?
C8 C7 H7A 107.0 . . ?
N3 C7 H7A 107.0 . . ?
C8 C7 H7B 107.0 . . ?
N3 C7 H7B 107.0 . . ?
H7A C7 H7B 106.8 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 O2 H2A 109.5 . . ?
C7 C8 O2 127(2) . . ?
C7 C8 H8A 105.4 . . ?
O2 C8 H8A 105.4 . . ?
C7 C8 H8B 105.4 . . ?
O2 C8 H8B 105.4 . . ?
H8A C8 H8B 106.0 . . ?
C2 N1 C1 137.4(19) . . ?
C2 N1 H1A 111.3 . . ?
C1 N1 H1A 111.3 . . ?
O1 C1 N1 122.0(16) . . ?
O1 C1 N2 116.6(17) . . ?
N1 C1 N2 121.4(16) . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C1 N2 C3 123(2) . . ?
C1 N2 H2E 118.4 . . ?
C3 N2 H2E 118.4 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
C16 C11 C12 C13 -0.5(8) . . . . ?
C17 C11 C12 C13 179.5(5) . . . . ?
C11 C12 C13 C14 1.0(9) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C12 C13 C14 C18 179.6(5) . . . . ?
C13 C14 C15 C16 -1.1(8) . . . . ?
C18 C14 C15 C16 179.1(5) . . . . ?
C14 C15 C16 C11 1.6(8) . . . . ?
C12 C11 C16 C15 -0.8(8) . . . . ?
C17 C11 C16 C15 179.2(5) . . . . ?
Co2 O12 C17 O11 47.4(7) . . . . ?
Co2 O12 C17 C11 -132.4(4) . . . . ?
Co1 O11 C17 O12 0.1(6) . . . . ?
Co1 O11 C17 C11 179.8(3) . . . . ?
C12 C11 C17 O12 -164.2(5) . . . . ?
C16 C11 C17 O12 15.8(7) . . . . ?
C12 C11 C17 O11 16.1(7) . . . . ?
C16 C11 C17 O11 -163.9(5) . . . . ?
Co2 O14 C18 O13 -11.7(8) 4_546 . . . ?
Co2 O14 C18 C14 168.7(3) 4_546 . . . ?
Co1 O13 C18 O14 -10.9(7) 6_566 . . . ?
Co1 O13 C18 C14 168.7(3) 6_566 . . . ?
C13 C14 C18 O14 -174.0(5) . . . . ?
C15 C14 C18 O14 5.8(7) . . . . ?
C13 C14 C18 O13 6.4(7) . . . . ?
C15 C14 C18 O13 -173.8(5) . . . . ?
C23 C21 C22 C23 1.2(8) . . . 7_576 ?
C24 C21 C22 C23 -177.5(4) . . . 7_576 ?
C22 C21 C23 C22 -1.2(8) . . . 7_576 ?
C24 C21 C23 C22 177.5(4) . . . 7_576 ?
Co1 O21 C24 O22 -22.1(5) . . . . ?
Co2 O21 C24 O22 93.7(5) . . . . ?
Co1 O21 C24 C21 155.1(3) . . . . ?
Co2 O21 C24 C21 -89.1(4) . . . . ?
C22 C21 C24 O22 170.8(4) . . . . ?
C23 C21 C24 O22 -7.9(7) . . . . ?
C22 C21 C24 O21 -6.5(6) . . . . ?
C23 C21 C24 O21 174.8(4) . . . . ?
C33 C31 C32 C33 0.5(12) . . . 5_576 ?
C34 C31 C32 C33 -178.0(6) . . . 5_576 ?
C32 C31 C33 C32 -0.5(12) . . . 5_576 ?
C34 C31 C33 C32 178.0(6) . . . 5_576 ?
Co1 O31 C34 O32 -5.5(7) . . . . ?
Co1 O31 C34 C31 174.0(4) . . . . ?
C33 C31 C34 O32 3.1(9) . . . . ?
C32 C31 C34 O32 -178.3(6) . . . . ?
C33 C31 C34 O31 -176.3(6) . . . . ?
C32 C31 C34 O31 2.2(8) . . . . ?
C4 N3 C7 C8 -170(2) . . . . ?
C5 N3 C7 C8 -35(2) . . . . ?
C6 N3 C7 C8 79(2) . . . . ?
N3 C7 C8 O2 66(4) . . . . ?
C2 N1 C1 O1 9(3) . . . . ?
C2 N1 C1 N2 -167.4(19) . . . . ?
O1 C1 N2 C3 5(3) . . . . ?
N1 C1 N2 C3 -178(2) . . . . ?

_refine_diff_density_max         1.369
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.170

