# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ZJNU-16
_database_code_depnum_ccdc_archive 'CCDC 1992922'
loop_
_audit_author_name
_audit_author_address
'Yabing He' 'Zhejiang Normal University'
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2020-04-13 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         '[Co3L2(OH)(HCOO)(H2O)2].2DMF.2H2O'
_chemical_formula_sum            'C33 H40 Co3 N6 O17'
_chemical_formula_weight         969.50

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

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

_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'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   11.0533(6)
_cell_length_b                   11.0533(6)
_cell_length_c                   31.3156(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3826.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    31516
_cell_measurement_theta_min      2
_cell_measurement_theta_max      27

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             1988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.370
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31583
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.255
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8352
_reflns_number_gt                8063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+2.3992P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3519 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8352
_refine_ls_number_parameters     584
_refine_ls_number_restraints     572
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.003

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
Co3 Co 1.30240(9) 1.07408(8) 0.3646(4) 0.01305(19) Uani 1 1 d . . . . .
Co1 Co 0.65742(9) 0.18243(10) 0.5801(4) 0.0271(3) Uani 1 1 d . U . . .
C1 C 0.6988(9) 0.2684(11) 0.6695(5) 0.045(2) Uani 1 1 d . U . . .
H1 H 0.6636 0.2842 0.6966 0.054 Uiso 1 1 calc R U . . .
O1 O 0.7959(5) 0.2856(5) 0.5648(4) 0.0221(11) Uani 1 1 d . U . . .
H1A H 0.8403 0.2293 0.5453 0.033 Uiso 1 1 calc R U . . .
Co2 Co 0.78984(8) 0.43914(9) 0.5264(4) 0.0160(2) Uani 1 1 d D . . . .
O2 O 0.7588(9) 0.3151(8) 0.4731(4) 0.055(2) Uani 1 1 d G . . . .
H2A H 0.8061 0.3233 0.4510 0.082 Uiso 1 1 d DG U . . .
H2B H 0.7632 0.2386 0.4795 0.082 Uiso 1 1 d DG U . . .
O3 O 0.5340(5) 0.0468(5) 0.5712(4) 0.0282(11) Uani 1 1 d D . . . .
H3A H 0.4751 0.0731 0.5571 0.042 Uiso 1 1 d DR U . . .
H3B H 0.5434 -0.0267 0.5659 0.042 Uiso 1 1 d DR U . . .
O5 O 0.8042(7) 0.2906(10) 0.6663(4) 0.059(2) Uani 1 1 d . U . . .
O6 O 0.5481(8) 0.1756(8) 0.4657(4) 0.056(2) Uani 1 1 d G . . . .
H6A H 0.4920 0.1708 0.4463 0.084 Uiso 1 1 d G U . . .
H6B H 0.5205 0.2151 0.4877 0.084 Uiso 1 1 d G U . . .
O7 O 0.9525 0.3169 0.4253 0.193 Uani 1 1 d . . . . .
H7A H 1.0216 0.3237 0.4383 0.289 Uiso 1 1 d . U . . .
H7B H 0.9559 0.3542 0.4008 0.289 Uiso 1 1 d . U . . .
O4 O 0.6302(6) 0.2278(8) 0.6421(4) 0.0454(18) Uani 1 1 d . U . . .
C1_1 C 1.0311(7) 1.1203(8) 0.3558(4) 0.0231(16) Uani 1 1 d . U . . .
O1_1 O 1.1203(5) 1.0537(6) 0.3601(4) 0.0329(15) Uani 1 1 d . U . . .
N1_1 N 0.7894(6) 0.5959(6) 0.4853(4) 0.0211(14) Uani 1 1 d . U . . .
C2_1 C 0.9116(6) 1.0701(8) 0.3694(4) 0.0197(14) Uani 1 1 d . U . . .
O2_1 O 1.0330(6) 1.2295(6) 0.3431(5) 0.0408(18) Uani 1 1 d . U . . .
N2_1 N 0.6655(7) 0.8988(7) 0.4924(4) 0.0301(16) Uani 1 1 d . U . . .
H2A_1 H 0.6049 0.9155 0.4750 0.036 Uiso 1 1 d R U . . .
H2B_1 H 0.6365 0.8792 0.5177 0.036 Uiso 1 1 d R U . . .
C3_1 C 0.9094(6) 0.9703(7) 0.3967(4) 0.0175(14) Uani 1 1 d . U . . .
H3_1 H 0.9836 0.9342 0.4051 0.021 Uiso 1 1 calc R U . . .
O3_1 O 0.5688(5) 1.1877(8) 0.3253(4) 0.046(2) Uani 1 1 d . U . . .
C4_1 C 0.8020(7) 0.9229(6) 0.4118(4) 0.0170(14) Uani 1 1 d . U . . .
O4_1 O 0.4833(6) 1.0839(9) 0.3758(4) 0.059(2) Uani 1 1 d . U . . .
C5_1 C 0.6923(7) 0.9742(7) 0.3989(4) 0.0186(14) Uani 1 1 d . U . . .
H5_1 H 0.6178 0.9417 0.4088 0.022 Uiso 1 1 calc R U . . .
C6_1 C 0.6928(7) 1.0743(6) 0.3712(4) 0.0164(14) Uani 1 1 d . U . . .
C7_1 C 0.8007(7) 1.1235(7) 0.3575(4) 0.0179(14) Uani 1 1 d . U . . .
H7_1 H 0.8003 1.1935 0.3399 0.021 Uiso 1 1 calc R U . . .
C8_1 C 0.5723(6) 1.1181(7) 0.3552(4) 0.0185(14) Uani 1 1 d . U . . .
C9_1 C 0.7991(6) 0.8113(7) 0.4387(4) 0.0172(13) Uani 1 1 d . U . . .
C10_1 C 0.7293(7) 0.8045(7) 0.4763(4) 0.0191(14) Uani 1 1 d . U . . .
C11_1 C 0.7265(7) 0.6928(7) 0.4973(4) 0.0199(15) Uani 1 1 d . U . . .
H11_1 H 0.6762 0.6857 0.5218 0.024 Uiso 1 1 calc R U . . .
C12_1 C 0.8598(7) 0.6056(7) 0.4506(4) 0.0224(16) Uani 1 1 d . U . . .
H12_1 H 0.9079 0.5384 0.4422 0.027 Uiso 1 1 calc R U . . .
C13_1 C 0.8645(6) 0.7112(8) 0.4264(4) 0.0250(16) Uani 1 1 d . U . . .
H13_1 H 0.9129 0.7142 0.4013 0.030 Uiso 1 1 calc R U . . .
C1_2 C 0.5186(6) 0.3922(7) 0.5388(4) 0.0179(14) Uani 1 1 d . U . . .
N1_2 N 0.2972(6) 0.9229(5) 0.4080(4) 0.0158(12) Uani 1 1 d . U . . .
O1_2 O 0.6073(5) 0.4600(6) 0.5339(4) 0.0282(14) Uani 1 1 d . U . . .
C2_2 C 0.4000(6) 0.4421(7) 0.5236(4) 0.0136(13) Uani 1 1 d . U . . .
N2_2 N 0.1597(6) 0.6242(6) 0.4005(4) 0.0203(13) Uani 1 1 d . U . . .
H2A_2 H 0.1566 0.5635 0.4188 0.024 Uiso 1 1 d R U . . .
H2B_2 H 0.0857 0.6514 0.3961 0.024 Uiso 1 1 d R U . . .
O2_2 O 0.5201(5) 0.2876(6) 0.5553(4) 0.0304(14) Uani 1 1 d . U . . .
C3_2 C 0.2890(6) 0.3931(6) 0.5365(4) 0.0126(13) Uani 1 1 d . U . . .
H3_2 H 0.2871 0.3261 0.5555 0.015 Uiso 1 1 calc R U . . .
O3_2 O 0.0591(5) 0.3281(7) 0.5676(4) 0.0391(17) Uani 1 1 d . U . . .
C4_2 C 0.1814(7) 0.4427(6) 0.5213(4) 0.0135(13) Uani 1 1 d . U . . .
O4_2 O -0.0275(5) 0.4219(7) 0.5130(4) 0.0419(17) Uani 1 1 d . U . . .
C5_2 C 0.1847(7) 0.5418(6) 0.4946(4) 0.0150(13) Uani 1 1 d . U . . .
H5_2 H 0.1107 0.5748 0.4844 0.018 Uiso 1 1 calc R U . . .
C6_2 C 0.2940(6) 0.5956(6) 0.4819(4) 0.0141(13) Uani 1 1 d . U . . .
C7_2 C 0.4011(6) 0.5468(7) 0.4975(4) 0.0142(14) Uani 1 1 d . U . . .
H7_2 H 0.4760 0.5841 0.4906 0.017 Uiso 1 1 calc R U . . .
C8_2 C 0.0609(6) 0.3946(7) 0.5349(4) 0.0147(13) Uani 1 1 d . U . . .
C9_2 C 0.2969(6) 0.7068(6) 0.4553(4) 0.0157(13) Uani 1 1 d . U . . .
C10_2 C 0.2289(6) 0.7157(6) 0.4167(4) 0.0141(13) Uani 1 1 d . U . . .
C11_2 C 0.2329(7) 0.8272(6) 0.3952(4) 0.0165(13) Uani 1 1 d . U . . .
H11_2 H 0.1866 0.8351 0.3698 0.020 Uiso 1 1 calc R U . . .
C12_2 C 0.3638(7) 0.9115(7) 0.4436(4) 0.0221(15) Uani 1 1 d . U . . .
H12_2 H 0.4125 0.9775 0.4526 0.026 Uiso 1 1 calc R U . . .
C13_2 C 0.3635(7) 0.8065(7) 0.4673(4) 0.0199(14) Uani 1 1 d . U . . .
H13_2 H 0.4106 0.8028 0.4927 0.024 Uiso 1 1 calc R U . . .
C1_3 C 0.2251(11) -0.0211(13) 0.5477(5) 0.069(3) Uani 1 1 d D U . . .
H1_3 H 0.2422 -0.0953 0.5618 0.083 Uiso 1 1 calc R U . . .
O1_3 O 0.2940(7) 0.0637(10) 0.5557(5) 0.085(3) Uani 1 1 d D U . . .
N1_3 N 0.1314(7) -0.0208(8) 0.5223(4) 0.046(2) Uani 1 1 d D U . . .
C2_3 C 0.0619(13) -0.1289(12) 0.5140(6) 0.072(4) Uani 1 1 d D U . . .
H2A_3 H -0.0190 -0.1202 0.5265 0.108 Uiso 1 1 calc R U . . .
H2B_3 H 0.1027 -0.1986 0.5269 0.108 Uiso 1 1 calc R U . . .
H2C_3 H 0.0549 -0.1412 0.4831 0.108 Uiso 1 1 calc R U . . .
C3_3 C 0.0987(17) 0.0844(13) 0.4983(6) 0.085(5) Uani 1 1 d D U . . .
H3A_3 H 0.1428 0.0848 0.4711 0.127 Uiso 1 1 calc R U . . .
H3B_3 H 0.1195 0.1571 0.5146 0.127 Uiso 1 1 calc R U . . .
H3C_3 H 0.0115 0.0835 0.4927 0.127 Uiso 1 1 calc R U . . .
C1_4 C 0.4537(19) -0.2770(17) 0.5910(7) 0.054(3) Uani 0.514(14) 1 d D U P A 1
H1_4 H 0.3766 -0.2617 0.5788 0.064 Uiso 0.514(14) 1 calc R U P A 1
O1_4 O 0.5388(19) -0.2080(18) 0.5801(9) 0.063(5) Uani 0.514(14) 1 d D U P A 1
N1_4 N 0.4617(17) -0.368(2) 0.6178(9) 0.041(3) Uani 0.514(14) 1 d D U P A 1
C2_4 C 0.3594(18) -0.443(2) 0.6285(8) 0.049(4) Uani 0.514(14) 1 d D U P A 1
H2A_4 H 0.3096 -0.4555 0.6030 0.073 Uiso 0.514(14) 1 calc R U P A 1
H2B_4 H 0.3111 -0.4029 0.6506 0.073 Uiso 0.514(14) 1 calc R U P A 1
H2C_4 H 0.3881 -0.5211 0.6391 0.073 Uiso 0.514(14) 1 calc R U P A 1
C3_4 C 0.5762(16) -0.397(2) 0.6375(8) 0.046(4) Uani 0.514(14) 1 d D U P A 1
H3A_4 H 0.6048 -0.4753 0.6268 0.068 Uiso 0.514(14) 1 calc R U P A 1
H3B_4 H 0.5659 -0.4015 0.6685 0.068 Uiso 0.514(14) 1 calc R U P A 1
H3C_4 H 0.6356 -0.3343 0.6305 0.068 Uiso 0.514(14) 1 calc R U P A 1
C1_5 C 0.5361(17) -0.2775(16) 0.6005(7) 0.047(3) Uani 0.486(14) 1 d D U P A 2
H1_5 H 0.6200 -0.2784 0.6069 0.056 Uiso 0.486(14) 1 calc R U P A 2
O1_5 O 0.4915(17) -0.1946(19) 0.5778(9) 0.054(5) Uani 0.486(14) 1 d D U P A 2
N1_5 N 0.4640(19) -0.363(2) 0.6151(10) 0.045(3) Uani 0.486(14) 1 d D U P A 2
C2_5 C 0.511(3) -0.461(2) 0.6408(9) 0.066(5) Uani 0.486(14) 1 d D U P A 2
H2A_5 H 0.4476 -0.5218 0.6451 0.099 Uiso 0.486(14) 1 calc R U P A 2
H2B_5 H 0.5370 -0.4294 0.6686 0.099 Uiso 0.486(14) 1 calc R U P A 2
H2C_5 H 0.5801 -0.4979 0.6262 0.099 Uiso 0.486(14) 1 calc R U P A 2
C3_5 C 0.3381(18) -0.360(2) 0.6041(9) 0.062(5) Uani 0.486(14) 1 d D U P A 2
H3A_5 H 0.3294 -0.3644 0.5730 0.093 Uiso 0.486(14) 1 calc R U P A 2
H3B_5 H 0.3023 -0.2843 0.6145 0.093 Uiso 0.486(14) 1 calc R U P A 2
H3C_5 H 0.2967 -0.4288 0.6173 0.093 Uiso 0.486(14) 1 calc R U 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
Co3 O1_1 2.030(6) . ?
Co3 O4_1 2.033(7) 1_655 ?
Co3 O3_2 2.101(6) 4_664 ?
Co3 O5 2.111(7) 4_674 ?
Co3 O1 2.127(5) 4_674 ?
Co3 N1_2 2.156(6) 1_655 ?
Co1 O1 1.968(5) . ?
Co1 O4 2.027(7) . ?
Co1 O3 2.046(5) . ?
Co1 O2_2 2.064(6) . ?
Co1 O2_1 2.111(6) 3_745 ?
C1 O5 1.195(12) . ?
C1 O4 1.230(11) . ?
C1 H1 0.9500 . ?
O1 Co2 2.082(5) . ?
O1 Co3 2.127(5) 3_745 ?
O1 H1A 1.0000 . ?
Co2 O1_2 2.045(5) . ?
Co2 O4_2 2.070(6) 1_655 ?
Co2 O3_1 2.113(7) 3_755 ?
Co2 N1_1 2.158(6) . ?
Co2 O2 2.188(8) . ?
O2 H2A 0.8699 . ?
O2 H2B 0.8701 . ?
O3 H3A 0.8400 . ?
O3 H3B 0.8358 . ?
O5 Co3 2.111(7) 3_745 ?
O6 H6A 0.8701 . ?
O6 H6B 0.8699 . ?
O7 H7A 0.8698 . ?
O7 H7B 0.8699 . ?
C1_1 O1_1 1.238(10) . ?
C1_1 O2_1 1.272(10) . ?
C1_1 C2_1 1.494(10) . ?
N1_1 C11_1 1.331(11) . ?
N1_1 C12_1 1.342(10) . ?
C2_1 C3_1 1.396(11) . ?
C2_1 C7_1 1.411(10) . ?
O2_1 Co1 2.111(6) 4_674 ?
N2_1 C10_1 1.356(10) . ?
N2_1 H2A_1 0.8818 . ?
N2_1 H2B_1 0.8819 . ?
C3_1 C4_1 1.380(10) . ?
C3_1 H3_1 0.9500 . ?
O3_1 C8_1 1.212(10) . ?
O3_1 Co2 2.113(7) 4_574 ?
C4_1 C5_1 1.399(10) . ?
C4_1 C9_1 1.494(9) . ?
O4_1 C8_1 1.235(10) . ?
O4_1 Co3 2.033(7) 1_455 ?
C5_1 C6_1 1.406(10) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.379(10) . ?
C6_1 C8_1 1.504(10) . ?
C7_1 H7_1 0.9500 . ?
C9_1 C13_1 1.377(11) . ?
C9_1 C10_1 1.409(10) . ?
C10_1 C11_1 1.399(11) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.393(11) . ?
C12_1 H12_1 0.9500 . ?
C13_1 H13_1 0.9500 . ?
C1_2 O1_2 1.242(9) . ?
C1_2 O2_2 1.267(9) . ?
C1_2 C2_2 1.500(9) . ?
N1_2 C11_2 1.335(10) . ?
N1_2 C12_2 1.341(10) . ?
N1_2 Co3 2.156(6) 1_455 ?
C2_2 C3_2 1.400(9) . ?
C2_2 C7_2 1.417(10) . ?
N2_2 C10_2 1.366(10) . ?
N2_2 H2A_2 0.8835 . ?
N2_2 H2B_2 0.8833 . ?
C3_2 C4_2 1.393(10) . ?
C3_2 H3_2 0.9500 . ?
O3_2 C8_2 1.261(9) . ?
O3_2 Co3 2.101(6) 3_645 ?
C4_2 C5_2 1.379(9) . ?
C4_2 C8_2 1.496(9) . ?
O4_2 C8_2 1.230(10) . ?
O4_2 Co2 2.070(6) 1_455 ?
C5_2 C6_2 1.404(10) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.389(10) . ?
C6_2 C9_2 1.485(9) . ?
C7_2 H7_2 0.9500 . ?
C9_2 C13_2 1.378(10) . ?
C9_2 C10_2 1.427(9) . ?
C10_2 C11_2 1.406(9) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.379(11) . ?
C12_2 H12_2 0.9500 . ?
C13_2 H13_2 0.9500 . ?
C1_3 O1_3 1.232(12) . ?
C1_3 N1_3 1.308(11) . ?
C1_3 H1_3 0.9500 . ?
N1_3 C3_3 1.431(12) . ?
N1_3 C2_3 1.443(10) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C1_4 O1_4 1.257(14) . ?
C1_4 N1_4 1.311(13) . ?
C1_4 H1_4 0.9500 . ?
N1_4 C2_4 1.441(12) . ?
N1_4 C3_4 1.445(14) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C1_5 O1_5 1.260(14) . ?
C1_5 N1_5 1.318(13) . ?
C1_5 H1_5 0.9500 . ?
N1_5 C3_5 1.433(14) . ?
N1_5 C2_5 1.445(13) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 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
O1_1 Co3 O4_1 173.2(3) . 1_655 ?
O1_1 Co3 O3_2 90.5(3) . 4_664 ?
O4_1 Co3 O3_2 91.5(4) 1_655 4_664 ?
O1_1 Co3 O5 93.6(4) . 4_674 ?
O4_1 Co3 O5 83.9(4) 1_655 4_674 ?
O3_2 Co3 O5 173.2(3) 4_664 4_674 ?
O1_1 Co3 O1 86.4(2) . 4_674 ?
O4_1 Co3 O1 100.1(3) 1_655 4_674 ?
O3_2 Co3 O1 88.4(2) 4_664 4_674 ?
O5 Co3 O1 97.3(2) 4_674 4_674 ?
O1_1 Co3 N1_2 86.0(2) . 1_655 ?
O4_1 Co3 N1_2 87.7(3) 1_655 1_655 ?
O3_2 Co3 N1_2 84.4(2) 4_664 1_655 ?
O5 Co3 N1_2 90.4(3) 4_674 1_655 ?
O1 Co3 N1_2 169.5(2) 4_674 1_655 ?
O1 Co1 O4 101.8(3) . . ?
O1 Co1 O3 155.5(3) . . ?
O4 Co1 O3 102.3(3) . . ?
O1 Co1 O2_2 98.9(2) . . ?
O4 Co1 O2_2 96.4(3) . . ?
O3 Co1 O2_2 82.6(3) . . ?
O1 Co1 O2_1 92.3(3) . 3_745 ?
O4 Co1 O2_1 95.6(3) . 3_745 ?
O3 Co1 O2_1 81.2(3) . 3_745 ?
O2_2 Co1 O2_1 161.6(3) . 3_745 ?
O5 C1 O4 128.3(9) . . ?
O5 C1 H1 115.8 . . ?
O4 C1 H1 115.8 . . ?
Co1 O1 Co2 126.0(3) . . ?
Co1 O1 Co3 113.5(3) . 3_745 ?
Co2 O1 Co3 111.9(2) . 3_745 ?
Co1 O1 H1A 99.8 . . ?
Co2 O1 H1A 99.8 . . ?
Co3 O1 H1A 99.8 3_745 . ?
O1_2 Co2 O4_2 174.9(3) . 1_655 ?
O1_2 Co2 O1 93.3(2) . . ?
O4_2 Co2 O1 90.6(2) 1_655 . ?
O1_2 Co2 O3_1 87.5(3) . 3_755 ?
O4_2 Co2 O3_1 95.4(4) 1_655 3_755 ?
O1 Co2 O3_1 97.5(2) . 3_755 ?
O1_2 Co2 N1_1 88.6(2) . . ?
O4_2 Co2 N1_1 87.5(2) 1_655 . ?
O1 Co2 N1_1 177.9(2) . . ?
O3_1 Co2 N1_1 83.6(3) 3_755 . ?
O1_2 Co2 O2 90.2(3) . . ?
O4_2 Co2 O2 86.6(3) 1_655 . ?
O1 Co2 O2 86.3(3) . . ?
O3_1 Co2 O2 175.7(3) 3_755 . ?
N1_1 Co2 O2 92.7(3) . . ?
Co2 O2 H2A 116.5 . . ?
Co2 O2 H2B 115.1 . . ?
H2A O2 H2B 104.5 . . ?
Co1 O3 H3A 109.5 . . ?
Co1 O3 H3B 131.1 . . ?
H3A O3 H3B 109.1 . . ?
C1 O5 Co3 134.2(7) . 3_745 ?
H6A O6 H6B 109.5 . . ?
H7A O7 H7B 109.5 . . ?
C1 O4 Co1 131.7(6) . . ?
O1_1 C1_1 O2_1 125.8(8) . . ?
O1_1 C1_1 C2_1 116.9(7) . . ?
O2_1 C1_1 C2_1 117.1(7) . . ?
C1_1 O1_1 Co3 137.0(6) . . ?
C11_1 N1_1 C12_1 117.8(7) . . ?
C11_1 N1_1 Co2 118.7(5) . . ?
C12_1 N1_1 Co2 123.1(5) . . ?
C3_1 C2_1 C7_1 118.5(7) . . ?
C3_1 C2_1 C1_1 118.9(7) . . ?
C7_1 C2_1 C1_1 122.5(7) . . ?
C1_1 O2_1 Co1 129.5(6) . 4_674 ?
C10_1 N2_1 H2A_1 109.0 . . ?
C10_1 N2_1 H2B_1 109.6 . . ?
H2A_1 N2_1 H2B_1 109.3 . . ?
C4_1 C3_1 C2_1 121.7(7) . . ?
C4_1 C3_1 H3_1 119.2 . . ?
C2_1 C3_1 H3_1 119.2 . . ?
C8_1 O3_1 Co2 131.0(6) . 4_574 ?
C3_1 C4_1 C5_1 119.5(7) . . ?
C3_1 C4_1 C9_1 121.7(6) . . ?
C5_1 C4_1 C9_1 118.6(7) . . ?
C8_1 O4_1 Co3 135.2(6) . 1_455 ?
C4_1 C5_1 C6_1 119.5(7) . . ?
C4_1 C5_1 H5_1 120.2 . . ?
C6_1 C5_1 H5_1 120.2 . . ?
C7_1 C6_1 C5_1 120.4(7) . . ?
C7_1 C6_1 C8_1 122.4(6) . . ?
C5_1 C6_1 C8_1 117.1(7) . . ?
C6_1 C7_1 C2_1 120.3(7) . . ?
C6_1 C7_1 H7_1 119.9 . . ?
C2_1 C7_1 H7_1 119.9 . . ?
O3_1 C8_1 O4_1 124.8(8) . . ?
O3_1 C8_1 C6_1 119.3(7) . . ?
O4_1 C8_1 C6_1 115.7(7) . . ?
C13_1 C9_1 C10_1 118.6(7) . . ?
C13_1 C9_1 C4_1 119.6(7) . . ?
C10_1 C9_1 C4_1 121.8(7) . . ?
N2_1 C10_1 C11_1 119.4(7) . . ?
N2_1 C10_1 C9_1 123.7(7) . . ?
C11_1 C10_1 C9_1 116.9(7) . . ?
N1_1 C11_1 C10_1 124.5(7) . . ?
N1_1 C11_1 H11_1 117.8 . . ?
C10_1 C11_1 H11_1 117.8 . . ?
N1_1 C12_1 C13_1 122.0(7) . . ?
N1_1 C12_1 H12_1 119.0 . . ?
C13_1 C12_1 H12_1 119.0 . . ?
C9_1 C13_1 C12_1 120.1(7) . . ?
C9_1 C13_1 H13_1 120.0 . . ?
C12_1 C13_1 H13_1 120.0 . . ?
O1_2 C1_2 O2_2 126.2(7) . . ?
O1_2 C1_2 C2_2 115.4(7) . . ?
O2_2 C1_2 C2_2 118.4(7) . . ?
C11_2 N1_2 C12_2 117.9(6) . . ?
C11_2 N1_2 Co3 116.0(5) . 1_455 ?
C12_2 N1_2 Co3 125.6(5) . 1_455 ?
C1_2 O1_2 Co2 136.4(5) . . ?
C3_2 C2_2 C7_2 119.3(6) . . ?
C3_2 C2_2 C1_2 122.2(6) . . ?
C7_2 C2_2 C1_2 118.4(6) . . ?
C10_2 N2_2 H2A_2 110.1 . . ?
C10_2 N2_2 H2B_2 109.0 . . ?
H2A_2 N2_2 H2B_2 109.0 . . ?
C1_2 O2_2 Co1 132.6(5) . . ?
C4_2 C3_2 C2_2 119.9(6) . . ?
C4_2 C3_2 H3_2 120.1 . . ?
C2_2 C3_2 H3_2 120.1 . . ?
C8_2 O3_2 Co3 131.2(5) . 3_645 ?
C5_2 C4_2 C3_2 119.8(7) . . ?
C5_2 C4_2 C8_2 118.6(7) . . ?
C3_2 C4_2 C8_2 121.6(6) . . ?
C8_2 O4_2 Co2 133.2(6) . 1_455 ?
C4_2 C5_2 C6_2 122.1(7) . . ?
C4_2 C5_2 H5_2 119.0 . . ?
C6_2 C5_2 H5_2 119.0 . . ?
C7_2 C6_2 C5_2 118.0(6) . . ?
C7_2 C6_2 C9_2 120.0(6) . . ?
C5_2 C6_2 C9_2 121.8(6) . . ?
C6_2 C7_2 C2_2 120.8(6) . . ?
C6_2 C7_2 H7_2 119.6 . . ?
C2_2 C7_2 H7_2 119.6 . . ?
O4_2 C8_2 O3_2 125.6(7) . . ?
O4_2 C8_2 C4_2 117.5(6) . . ?
O3_2 C8_2 C4_2 116.8(6) . . ?
C13_2 C9_2 C10_2 117.2(6) . . ?
C13_2 C9_2 C6_2 121.4(6) . . ?
C10_2 C9_2 C6_2 121.4(6) . . ?
N2_2 C10_2 C11_2 119.3(6) . . ?
N2_2 C10_2 C9_2 123.9(6) . . ?
C11_2 C10_2 C9_2 116.8(6) . . ?
N1_2 C11_2 C10_2 124.5(7) . . ?
N1_2 C11_2 H11_2 117.7 . . ?
C10_2 C11_2 H11_2 117.7 . . ?
N1_2 C12_2 C13_2 121.7(7) . . ?
N1_2 C12_2 H12_2 119.1 . . ?
C13_2 C12_2 H12_2 119.1 . . ?
C9_2 C13_2 C12_2 121.9(7) . . ?
C9_2 C13_2 H13_2 119.1 . . ?
C12_2 C13_2 H13_2 119.1 . . ?
O1_3 C1_3 N1_3 127.7(14) . . ?
O1_3 C1_3 H1_3 116.2 . . ?
N1_3 C1_3 H1_3 116.2 . . ?
C1_3 N1_3 C3_3 121.4(12) . . ?
C1_3 N1_3 C2_3 121.9(12) . . ?
C3_3 N1_3 C2_3 116.4(11) . . ?
N1_3 C2_3 H2A_3 109.5 . . ?
N1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
N1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_3 C3_3 H3A_3 109.5 . . ?
N1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
N1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
O1_4 C1_4 N1_4 126(2) . . ?
O1_4 C1_4 H1_4 117.0 . . ?
N1_4 C1_4 H1_4 117.0 . . ?
C1_4 N1_4 C2_4 122.5(18) . . ?
C1_4 N1_4 C3_4 120.2(17) . . ?
C2_4 N1_4 C3_4 117.3(16) . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
N1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
N1_4 C3_4 H3A_4 109.5 . . ?
N1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
N1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
O1_5 C1_5 N1_5 118.7(19) . . ?
O1_5 C1_5 H1_5 120.6 . . ?
N1_5 C1_5 H1_5 120.6 . . ?
C1_5 N1_5 C3_5 119.1(18) . . ?
C1_5 N1_5 C2_5 120.9(19) . . ?
C3_5 N1_5 C2_5 120.0(19) . . ?
N1_5 C2_5 H2A_5 109.5 . . ?
N1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
N1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
N1_5 C3_5 H3A_5 109.5 . . ?
N1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
N1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?

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 C1 O5 Co3 11(2) . . . 3_745 ?
O5 C1 O4 Co1 -1(2) . . . . ?
O2_1 C1_1 O1_1 Co3 17.1(16) . . . . ?
C2_1 C1_1 O1_1 Co3 -158.8(7) . . . . ?
O1_1 C1_1 C2_1 C3_1 18.3(12) . . . . ?
O2_1 C1_1 C2_1 C3_1 -157.9(8) . . . . ?
O1_1 C1_1 C2_1 C7_1 -165.0(9) . . . . ?
O2_1 C1_1 C2_1 C7_1 18.8(13) . . . . ?
O1_1 C1_1 O2_1 Co1 -6.0(15) . . . 4_674 ?
C2_1 C1_1 O2_1 Co1 169.9(6) . . . 4_674 ?
C7_1 C2_1 C3_1 C4_1 0.5(12) . . . . ?
C1_1 C2_1 C3_1 C4_1 177.3(8) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.2(12) . . . . ?
C2_1 C3_1 C4_1 C9_1 175.9(7) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.7(11) . . . . ?
C9_1 C4_1 C5_1 C6_1 -175.7(7) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.4(11) . . . . ?
C4_1 C5_1 C6_1 C8_1 174.3(7) . . . . ?
C5_1 C6_1 C7_1 C2_1 3.1(12) . . . . ?
C8_1 C6_1 C7_1 C2_1 -172.4(8) . . . . ?
C3_1 C2_1 C7_1 C6_1 -2.7(12) . . . . ?
C1_1 C2_1 C7_1 C6_1 -179.3(8) . . . . ?
Co2 O3_1 C8_1 O4_1 -36.1(16) 4_574 . . . ?
Co2 O3_1 C8_1 C6_1 148.2(6) 4_574 . . . ?
Co3 O4_1 C8_1 O3_1 22.0(18) 1_455 . . . ?
Co3 O4_1 C8_1 C6_1 -162.2(8) 1_455 . . . ?
C7_1 C6_1 C8_1 O3_1 9.7(13) . . . . ?
C5_1 C6_1 C8_1 O3_1 -165.9(9) . . . . ?
C7_1 C6_1 C8_1 O4_1 -166.4(9) . . . . ?
C5_1 C6_1 C8_1 O4_1 18.0(12) . . . . ?
C3_1 C4_1 C9_1 C13_1 -47.4(11) . . . . ?
C5_1 C4_1 C9_1 C13_1 127.5(8) . . . . ?
C3_1 C4_1 C9_1 C10_1 133.7(8) . . . . ?
C5_1 C4_1 C9_1 C10_1 -51.4(10) . . . . ?
C13_1 C9_1 C10_1 N2_1 177.1(7) . . . . ?
C4_1 C9_1 C10_1 N2_1 -3.9(11) . . . . ?
C13_1 C9_1 C10_1 C11_1 -3.4(10) . . . . ?
C4_1 C9_1 C10_1 C11_1 175.5(7) . . . . ?
C12_1 N1_1 C11_1 C10_1 -0.5(11) . . . . ?
Co2 N1_1 C11_1 C10_1 172.5(6) . . . . ?
N2_1 C10_1 C11_1 N1_1 -177.1(8) . . . . ?
C9_1 C10_1 C11_1 N1_1 3.4(11) . . . . ?
C11_1 N1_1 C12_1 C13_1 -2.5(12) . . . . ?
Co2 N1_1 C12_1 C13_1 -175.1(6) . . . . ?
C10_1 C9_1 C13_1 C12_1 0.7(12) . . . . ?
C4_1 C9_1 C13_1 C12_1 -178.2(7) . . . . ?
N1_1 C12_1 C13_1 C9_1 2.4(13) . . . . ?
O2_2 C1_2 O1_2 Co2 27.2(14) . . . . ?
C2_2 C1_2 O1_2 Co2 -153.4(6) . . . . ?
O1_2 C1_2 C2_2 C3_2 -162.9(8) . . . . ?
O2_2 C1_2 C2_2 C3_2 16.6(11) . . . . ?
O1_2 C1_2 C2_2 C7_2 13.2(11) . . . . ?
O2_2 C1_2 C2_2 C7_2 -167.3(8) . . . . ?
O1_2 C1_2 O2_2 Co1 -0.9(14) . . . . ?
C2_2 C1_2 O2_2 Co1 179.8(6) . . . . ?
C7_2 C2_2 C3_2 C4_2 4.1(10) . . . . ?
C1_2 C2_2 C3_2 C4_2 -179.8(7) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.6(10) . . . . ?
C2_2 C3_2 C4_2 C8_2 -178.8(7) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.1(11) . . . . ?
C8_2 C4_2 C5_2 C6_2 177.2(7) . . . . ?
C4_2 C5_2 C6_2 C7_2 -0.7(11) . . . . ?
C4_2 C5_2 C6_2 C9_2 -176.1(7) . . . . ?
C5_2 C6_2 C7_2 C2_2 3.3(11) . . . . ?
C9_2 C6_2 C7_2 C2_2 178.8(7) . . . . ?
C3_2 C2_2 C7_2 C6_2 -5.1(11) . . . . ?
C1_2 C2_2 C7_2 C6_2 178.8(7) . . . . ?
Co2 O4_2 C8_2 O3_2 27.9(15) 1_455 . . . ?
Co2 O4_2 C8_2 C4_2 -153.1(6) 1_455 . . . ?
Co3 O3_2 C8_2 O4_2 -32.3(14) 3_645 . . . ?
Co3 O3_2 C8_2 C4_2 148.7(6) 3_645 . . . ?
C5_2 C4_2 C8_2 O4_2 19.9(11) . . . . ?
C3_2 C4_2 C8_2 O4_2 -162.8(8) . . . . ?
C5_2 C4_2 C8_2 O3_2 -161.0(8) . . . . ?
C3_2 C4_2 C8_2 O3_2 16.2(10) . . . . ?
C7_2 C6_2 C9_2 C13_2 -47.2(10) . . . . ?
C5_2 C6_2 C9_2 C13_2 128.1(8) . . . . ?
C7_2 C6_2 C9_2 C10_2 134.0(8) . . . . ?
C5_2 C6_2 C9_2 C10_2 -50.8(10) . . . . ?
C13_2 C9_2 C10_2 N2_2 179.2(7) . . . . ?
C6_2 C9_2 C10_2 N2_2 -1.9(11) . . . . ?
C13_2 C9_2 C10_2 C11_2 -2.2(10) . . . . ?
C6_2 C9_2 C10_2 C11_2 176.7(7) . . . . ?
C12_2 N1_2 C11_2 C10_2 0.8(11) . . . . ?
Co3 N1_2 C11_2 C10_2 172.9(6) 1_455 . . . ?
N2_2 C10_2 C11_2 N1_2 -180.0(7) . . . . ?
C9_2 C10_2 C11_2 N1_2 1.4(11) . . . . ?
C11_2 N1_2 C12_2 C13_2 -2.3(12) . . . . ?
Co3 N1_2 C12_2 C13_2 -173.5(6) 1_455 . . . ?
C10_2 C9_2 C13_2 C12_2 0.9(12) . . . . ?
C6_2 C9_2 C13_2 C12_2 -178.0(7) . . . . ?
N1_2 C12_2 C13_2 C9_2 1.4(13) . . . . ?
O1_3 C1_3 N1_3 C3_3 2(2) . . . . ?
O1_3 C1_3 N1_3 C2_3 176.6(13) . . . . ?
O1_4 C1_4 N1_4 C2_4 -180(3) . . . . ?
O1_4 C1_4 N1_4 C3_4 0(4) . . . . ?
O1_5 C1_5 N1_5 C3_5 1(4) . . . . ?
O1_5 C1_5 N1_5 C2_5 179(3) . . . . ?

_refine_diff_density_max         0.785
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_ZJNU-17
_database_code_depnum_ccdc_archive 'CCDC 1992923'
loop_
_audit_author_name
_audit_author_address
'Yabing He' 'Zhejiang Normal University'
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2020-04-13 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         '[Co3L(OH)(HCOO)3(DMF)].2DMF.H2O'
_chemical_formula_sum            'C25 H35 Co3 N5 O15'
_chemical_formula_weight         822.37

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      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   23.8554(5)
_cell_length_b                   23.8554(5)
_cell_length_c                   11.0075(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5424.9(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    45929
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             2526
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.429
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45929
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.518
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8245
_reflns_number_gt                7827
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     1.000
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8245
_refine_ls_number_parameters     372
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.011
_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 0.36899(4) 0.29338(4) 0.09888(7) 0.01974(18) Uani 1 1 d . . . . .
Co2 Co 0.22773(4) 0.20051(4) 0.18987(7) 0.01626(16) Uani 1 1 d . . . . .
Co3 Co 0.11443(4) 0.25166(4) 0.12399(7) 0.01782(17) Uani 1 1 d . . . . .
O1 O 0.3759(2) 0.2937(2) 0.2841(4) 0.0286(11) Uani 1 1 d . U . . .
O2 O 0.2745(2) 0.2295(2) 0.3532(4) 0.0235(9) Uani 1 1 d . U . . .
O3 O 0.2893(3) 0.2078(2) 0.8229(4) 0.0277(11) Uani 1 1 d . U . . .
O4 O 0.3625(3) 0.2998(3) 0.9188(4) 0.0395(14) Uani 1 1 d . U . . .
O5 O 0.30202(18) 0.19523(18) 0.1021(3) 0.0107(7) Uani 1 1 d . . . . .
O6 O 0.2812(2) 0.2958(2) 0.1266(4) 0.0246(10) Uani 1 1 d . U . . .
O7 O 0.1877(2) 0.1683(2) 0.0179(4) 0.0205(9) Uani 1 1 d . U . . .
O8 O 0.1069(2) 0.1881(2) -0.0117(4) 0.0258(10) Uani 1 1 d . U . . .
O9 O 0.1490(2) 0.2077(2) 0.2509(4) 0.0186(9) Uani 1 1 d . U . . .
O10 O 0.0809(2) 0.1853(2) 0.4087(4) 0.0206(9) Uani 1 1 d . U . . .
O11 O 0.2066(3) 0.3243(3) 0.0839(5) 0.0365(12) Uani 1 1 d . U . . .
N2 N 0.4079(4) 0.5006(4) 0.7435(7) 0.049(2) Uani 1 1 d . U . . .
H2A H 0.4042 0.5300 0.7853 0.058 Uiso 1 1 calc R U . . .
H2B H 0.3772 0.4597 0.7469 0.058 Uiso 1 1 calc R U . . .
C1 C 0.3552(3) 0.3044(4) 0.4885(6) 0.0259(14) Uani 1 1 d . U . . .
C2 C 0.3306(3) 0.2691(3) 0.5942(6) 0.0260(14) Uani 1 1 d . U . . .
H2 H 0.2990 0.2244 0.5916 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3541(3) 0.3020(3) 0.7073(6) 0.0258(14) Uani 1 1 d . U . . .
C4 C 0.3972(4) 0.3677(4) 0.7080(6) 0.0342(16) Uani 1 1 d . U . . .
H4 H 0.4102 0.3893 0.7840 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4225(4) 0.4037(4) 0.6027(6) 0.0317(15) Uani 1 1 d . U . . .
C6 C 0.4011(4) 0.3699(4) 0.4900(6) 0.0311(15) Uani 1 1 d . U . . .
H6 H 0.4183 0.3923 0.4158 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3336(3) 0.2729(3) 0.3656(6) 0.0237(13) Uani 1 1 d . U . . .
C8 C 0.3330(3) 0.2660(3) 0.8259(5) 0.0218(13) Uani 1 1 d . U . . .
C9 C 0.4697(2) 0.47499(15) 0.6009(4) 0.0300(15) Uani 1 1 d G U . . .
C10 C 0.5242(2) 0.49693(17) 0.5279(4) 0.0317(15) Uani 1 1 d G U . . .
H10 H 0.5296 0.4673 0.4786 0.038 Uiso 1 1 calc R U . . .
C11 C 0.57081(18) 0.56225(19) 0.5268(4) 0.0327(15) Uani 1 1 d G U . . .
H11 H 0.6081 0.5772 0.4769 0.039 Uiso 1 1 calc R U . . .
N1 N 0.56289(19) 0.60565(14) 0.5989(4) 0.0289(13) Uani 1 1 d G U . . .
C12 C 0.5084(2) 0.58371(18) 0.6720(4) 0.0371(18) Uani 1 1 d G U . . .
H12 H 0.5029 0.6134 0.7212 0.044 Uiso 1 1 calc R U . . .
C13 C 0.46176(19) 0.5184(2) 0.6730(4) 0.0348(17) Uani 1 1 d G U . . .
C14 C 0.2626(4) 0.3334(4) 0.0861(7) 0.0344(16) Uani 1 1 d . U . . .
H14 H 0.2954 0.3733 0.0535 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1411(3) 0.1646(3) -0.0403(6) 0.0230(13) Uani 1 1 d . U . . .
H15 H 0.1307 0.1413 -0.1146 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1261(3) 0.1848(3) 0.3564(6) 0.0212(12) Uani 1 1 d . U . . .
H16 H 0.1465 0.1652 0.3990 0.025 Uiso 1 1 calc R U . . .
C1_1 C 0.3381(6) 0.1078(7) 0.6103(11) 0.076(3) Uani 1 1 d D U . . .
H1_1 H 0.3168 0.1016 0.6861 0.091 Uiso 1 1 calc R U . . .
O1_1 O 0.3941(5) 0.1171(6) 0.6072(12) 0.109(4) Uani 1 1 d D U . . .
N1_1 N 0.3082(4) 0.1065(5) 0.5089(8) 0.060(2) Uani 1 1 d D U . . .
C2_1 C 0.2405(5) 0.0903(5) 0.5175(9) 0.055(2) Uani 1 1 d D U . . .
H2A_1 H 0.2306 0.1113 0.4511 0.083 Uiso 1 1 calc R U . . .
H2B_1 H 0.2333 0.1055 0.5956 0.083 Uiso 1 1 calc R U . . .
H2C_1 H 0.2123 0.0433 0.5117 0.083 Uiso 1 1 calc R U . . .
C3_1 C 0.3326(8) 0.1073(7) 0.3901(12) 0.085(4) Uani 1 1 d D U . . .
H3A_1 H 0.3211 0.1324 0.3355 0.128 Uiso 1 1 calc R U . . .
H3B_1 H 0.3137 0.0629 0.3598 0.128 Uiso 1 1 calc R U . . .
H3C_1 H 0.3798 0.1272 0.3935 0.128 Uiso 1 1 calc R U . . .
C1_2 C 0.4350(7) 0.2166(7) 0.1032(17) 0.106(4) Uani 1 1 d D U . . .
H1_2 H 0.3908 0.1843 0.0929 0.127 Uiso 1 1 calc R U . . .
O1_2 O 0.4465(3) 0.2737(4) 0.0859(8) 0.068(2) Uani 1 1 d D U . . .
N1_2 N 0.4737(7) 0.1933(7) 0.1333(19) 0.141(5) Uani 1 1 d D U . . .
C2_2 C 0.4641(9) 0.1288(8) 0.162(2) 0.139(7) Uani 1 1 d D U . . .
H2A_2 H 0.5054 0.1298 0.1721 0.208 Uiso 1 1 d R U . . .
H2B_2 H 0.4399 0.0998 0.0946 0.208 Uiso 1 1 d R U . . .
H2C_2 H 0.4387 0.1131 0.2368 0.208 Uiso 1 1 d R U . . .
C3_2 C 0.5380(10) 0.2374(11) 0.179(3) 0.225(11) Uani 1 1 d D U . . .
H3A_2 H 0.5488 0.2212 0.2524 0.337 Uiso 1 1 d R U . . .
H3B_2 H 0.5414 0.2792 0.1972 0.337 Uiso 1 1 d R U . . .
H3C_2 H 0.5681 0.2427 0.1140 0.337 Uiso 1 1 d 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 O4 2.000(5) 1_554 ?
Co1 O1 2.045(4) . ?
Co1 O5 2.072(4) . ?
Co1 O1_2 2.127(7) . ?
Co1 N1 2.128(13) 4_664 ?
Co1 O6 2.144(5) . ?
Co2 O2 2.046(5) . ?
Co2 O10 2.070(4) 5_554 ?
Co2 O5 2.077(4) . ?
Co2 O9 2.080(4) . ?
Co2 O7 2.087(4) . ?
Co2 O6 2.092(4) . ?
Co3 O11 2.054(5) . ?
Co3 O5 2.058(4) 6 ?
Co3 O8 2.072(4) . ?
Co3 O3 2.077(4) 6_554 ?
Co3 O7 2.111(4) 6 ?
Co3 O9 2.144(4) . ?
O1 C7 1.253(9) . ?
O2 C7 1.272(8) . ?
O3 C8 1.253(8) . ?
O3 Co3 2.077(4) 5 ?
O4 C8 1.274(8) . ?
O4 Co1 2.000(5) 1_556 ?
O5 Co3 2.058(4) 5_554 ?
O6 C14 1.264(9) . ?
O7 C15 1.247(8) . ?
O7 Co3 2.111(4) 5_554 ?
O8 C15 1.238(8) . ?
O9 C16 1.283(8) . ?
O10 C16 1.229(8) . ?
O10 Co2 2.070(4) 6 ?
O11 C14 1.243(9) . ?
N2 C13 1.373(8) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
C1 C2 1.383(9) . ?
C1 C6 1.389(11) . ?
C1 C7 1.508(8) . ?
C2 C3 1.428(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(10) . ?
C3 C8 1.504(8) . ?
C4 C5 1.388(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.428(10) . ?
C5 C9 1.498(8) . ?
C6 H6 0.9500 . ?
C9 C10 1.3900 . ?
C9 C13 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 N1 1.3900 . ?
C11 H11 0.9500 . ?
N1 C12 1.3900 . ?
N1 Co1 2.128(3) 4_665 ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C1_1 O1_1 1.238(13) . ?
C1_1 N1_1 1.317(13) . ?
C1_1 H1_1 0.9500 . ?
N1_1 C3_1 1.427(12) . ?
N1_1 C2_1 1.465(11) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C1_2 O1_2 1.263(13) . ?
C1_2 N1_2 1.336(14) . ?
C1_2 H1_2 0.9500 . ?
N1_2 C3_2 1.451(13) . ?
N1_2 C2_2 1.472(13) . ?
C2_2 H2A_2 0.9798 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9801 . ?
C3_2 H3A_2 0.9801 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9798 . ?

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
O4 Co1 O1 175.5(2) 1_554 . ?
O4 Co1 O5 93.31(18) 1_554 . ?
O1 Co1 O5 90.15(18) . . ?
O4 Co1 O1_2 93.4(3) 1_554 . ?
O1 Co1 O1_2 89.5(3) . . ?
O5 Co1 O1_2 90.9(2) . . ?
O4 Co1 N1 87.6(3) 1_554 4_664 ?
O1 Co1 N1 88.9(2) . 4_664 ?
O5 Co1 N1 178.9(4) . 4_664 ?
O1_2 Co1 N1 89.6(6) . 4_664 ?
O4 Co1 O6 91.4(2) 1_554 . ?
O1 Co1 O6 86.3(2) . . ?
O5 Co1 O6 79.41(16) . . ?
O1_2 Co1 O6 169.4(3) . . ?
N1 Co1 O6 100.0(6) 4_664 . ?
O2 Co2 O10 90.69(18) . 5_554 ?
O2 Co2 O5 95.26(17) . . ?
O10 Co2 O5 91.22(17) 5_554 . ?
O2 Co2 O9 92.89(18) . . ?
O10 Co2 O9 92.30(18) 5_554 . ?
O5 Co2 O9 171.07(16) . . ?
O2 Co2 O7 173.74(18) . . ?
O10 Co2 O7 87.95(17) 5_554 . ?
O5 Co2 O7 78.66(16) . . ?
O9 Co2 O7 93.26(17) . . ?
O2 Co2 O6 89.55(19) . . ?
O10 Co2 O6 171.73(19) 5_554 . ?
O5 Co2 O6 80.53(16) . . ?
O9 Co2 O6 95.94(18) . . ?
O7 Co2 O6 90.93(19) . . ?
O11 Co3 O5 92.5(2) . 6 ?
O11 Co3 O8 97.3(2) . . ?
O5 Co3 O8 170.12(18) 6 . ?
O11 Co3 O3 87.6(2) . 6_554 ?
O5 Co3 O3 97.84(16) 6 6_554 ?
O8 Co3 O3 83.69(18) . 6_554 ?
O11 Co3 O7 170.9(2) . 6 ?
O5 Co3 O7 78.52(16) 6 6 ?
O8 Co3 O7 91.69(19) . 6 ?
O3 Co3 O7 92.1(2) 6_554 6 ?
O11 Co3 O9 92.3(2) . . ?
O5 Co3 O9 87.08(16) 6 . ?
O8 Co3 O9 91.43(17) . . ?
O3 Co3 O9 175.08(17) 6_554 . ?
O7 Co3 O9 88.73(18) 6 . ?
C7 O1 Co1 131.7(4) . . ?
C7 O2 Co2 124.3(4) . . ?
C8 O3 Co3 131.5(4) . 5 ?
C8 O4 Co1 141.9(5) . 1_556 ?
Co3 O5 Co1 127.40(18) 5_554 . ?
Co3 O5 Co2 99.90(16) 5_554 . ?
Co1 O5 Co2 97.96(16) . . ?
C14 O6 Co2 130.4(5) . . ?
C14 O6 Co1 131.5(4) . . ?
Co2 O6 Co1 95.29(19) . . ?
C15 O7 Co2 136.0(4) . . ?
C15 O7 Co3 126.1(4) . 5_554 ?
Co2 O7 Co3 97.87(18) . 5_554 ?
C15 O8 Co3 132.7(4) . . ?
C16 O9 Co2 117.8(4) . . ?
C16 O9 Co3 127.7(4) . . ?
Co2 O9 Co3 114.46(19) . . ?
C16 O10 Co2 129.4(4) . 6 ?
C14 O11 Co3 138.4(5) . . ?
C13 N2 H2A 120.0 . . ?
C13 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C2 C1 C6 122.0(6) . . ?
C2 C1 C7 121.0(6) . . ?
C6 C1 C7 116.9(6) . . ?
C1 C2 C3 118.0(6) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 C8 119.3(6) . . ?
C2 C3 C8 121.1(6) . . ?
C3 C4 C5 123.0(6) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 117.0(6) . . ?
C4 C5 C9 124.1(6) . . ?
C6 C5 C9 118.9(6) . . ?
C1 C6 C5 120.3(6) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O1 C7 O2 126.3(6) . . ?
O1 C7 C1 115.9(6) . . ?
O2 C7 C1 117.7(6) . . ?
O3 C8 O4 127.7(6) . . ?
O3 C8 C3 117.7(5) . . ?
O4 C8 C3 114.5(6) . . ?
C10 C9 C13 120.0 . . ?
C10 C9 C5 117.8(4) . . ?
C13 C9 C5 122.2(4) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 N1 120.0 . . ?
C10 C11 H11 120.0 . . ?
N1 C11 H11 120.0 . . ?
C12 N1 C11 120.0 . . ?
C12 N1 Co1 117.9(2) . 4_665 ?
C11 N1 Co1 122.1(2) . 4_665 ?
C13 C12 N1 120.0 . . ?
C13 C12 H12 120.0 . . ?
N1 C12 H12 120.0 . . ?
N2 C13 C12 116.8(5) . . ?
N2 C13 C9 123.1(5) . . ?
C12 C13 C9 120.0 . . ?
O11 C14 O6 127.7(7) . . ?
O11 C14 H14 116.2 . . ?
O6 C14 H14 116.2 . . ?
O8 C15 O7 127.1(6) . . ?
O8 C15 H15 116.5 . . ?
O7 C15 H15 116.5 . . ?
O10 C16 O9 127.5(6) . . ?
O10 C16 H16 116.2 . . ?
O9 C16 H16 116.2 . . ?
O1_1 C1_1 N1_1 120.2(12) . . ?
O1_1 C1_1 H1_1 119.9 . . ?
N1_1 C1_1 H1_1 119.9 . . ?
C1_1 N1_1 C3_1 124.3(10) . . ?
C1_1 N1_1 C2_1 117.7(9) . . ?
C3_1 N1_1 C2_1 116.8(10) . . ?
N1_1 C2_1 H2A_1 109.5 . . ?
N1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
N1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N1_1 C3_1 H3A_1 109.5 . . ?
N1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
N1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
O1_2 C1_2 N1_2 131.5(14) . . ?
O1_2 C1_2 H1_2 114.2 . . ?
N1_2 C1_2 H1_2 114.2 . . ?
C1_2 O1_2 Co1 118.9(8) . . ?
C1_2 N1_2 C3_2 119.1(16) . . ?
C1_2 N1_2 C2_2 135.1(15) . . ?
C3_2 N1_2 C2_2 103.8(13) . . ?
N1_2 C2_2 H2A_2 111.6 . . ?
N1_2 C2_2 H2B_2 107.9 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
N1_2 C2_2 H2C_2 108.9 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
N1_2 C3_2 H3A_2 113.1 . . ?
N1_2 C3_2 H3B_2 109.1 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
N1_2 C3_2 H3C_2 106.1 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?

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
C6 C1 C2 C3 -0.3(11) . . . . ?
C7 C1 C2 C3 178.9(7) . . . . ?
C1 C2 C3 C4 3.6(11) . . . . ?
C1 C2 C3 C8 -176.0(7) . . . . ?
C2 C3 C4 C5 -4.1(13) . . . . ?
C8 C3 C4 C5 175.6(8) . . . . ?
C3 C4 C5 C6 1.1(13) . . . . ?
C3 C4 C5 C9 -179.5(7) . . . . ?
C2 C1 C6 C5 -2.7(12) . . . . ?
C7 C1 C6 C5 178.1(7) . . . . ?
C4 C5 C6 C1 2.3(12) . . . . ?
C9 C5 C6 C1 -177.1(7) . . . . ?
Co1 O1 C7 O2 22.1(11) . . . . ?
Co1 O1 C7 C1 -155.7(5) . . . . ?
Co2 O2 C7 O1 -17.6(10) . . . . ?
Co2 O2 C7 C1 160.1(5) . . . . ?
C2 C1 C7 O1 -145.0(7) . . . . ?
C6 C1 C7 O1 34.3(10) . . . . ?
C2 C1 C7 O2 37.1(10) . . . . ?
C6 C1 C7 O2 -143.6(7) . . . . ?
Co3 O3 C8 O4 -7.5(12) 5 . . . ?
Co3 O3 C8 C3 172.8(5) 5 . . . ?
Co1 O4 C8 O3 3.2(15) 1_556 . . . ?
Co1 O4 C8 C3 -177.1(7) 1_556 . . . ?
C4 C3 C8 O3 173.4(7) . . . . ?
C2 C3 C8 O3 -7.0(10) . . . . ?
C4 C3 C8 O4 -6.4(11) . . . . ?
C2 C3 C8 O4 173.3(7) . . . . ?
C4 C5 C9 C10 132.0(8) . . . . ?
C6 C5 C9 C10 -48.6(9) . . . . ?
C4 C5 C9 C13 -45.3(10) . . . . ?
C6 C5 C9 C13 134.1(6) . . . . ?
C13 C9 C10 C11 0.0 . . . . ?
C5 C9 C10 C11 -177.3(5) . . . . ?
C9 C10 C11 N1 0.0 . . . . ?
C10 C11 N1 C12 0.0 . . . . ?
C10 C11 N1 Co1 -178.5(3) . . . 4_665 ?
C11 N1 C12 C13 0.0 . . . . ?
Co1 N1 C12 C13 178.6(3) 4_665 . . . ?
N1 C12 C13 N2 -177.4(6) . . . . ?
N1 C12 C13 C9 0.0 . . . . ?
C10 C9 C13 N2 177.3(7) . . . . ?
C5 C9 C13 N2 -5.5(7) . . . . ?
C10 C9 C13 C12 0.0 . . . . ?
C5 C9 C13 C12 177.2(5) . . . . ?
Co3 O11 C14 O6 -5.3(15) . . . . ?
Co2 O6 C14 O11 6.9(13) . . . . ?
Co1 O6 C14 O11 162.9(6) . . . . ?
Co3 O8 C15 O7 9.3(12) . . . . ?
Co2 O7 C15 O8 9.1(12) . . . . ?
Co3 O7 C15 O8 -172.5(5) 5_554 . . . ?
Co2 O10 C16 O9 -4.6(10) 6 . . . ?
Co2 O9 C16 O10 178.8(6) . . . . ?
Co3 O9 C16 O10 -2.8(10) . . . . ?
O1_1 C1_1 N1_1 C3_1 8.1(19) . . . . ?
O1_1 C1_1 N1_1 C2_1 175.4(11) . . . . ?
N1_2 C1_2 O1_2 Co1 -159.1(17) . . . . ?
O1_2 C1_2 N1_2 C3_2 15(3) . . . . ?
O1_2 C1_2 N1_2 C2_2 176(2) . . . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.079



