# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1916792'
loop_
_audit_author_name
_audit_author_address
Lu 'BoHai Univercity'
_audit_update_record             
;
2020-09-20 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H38 Co N4 O12'
_chemical_formula_weight         849.69

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.5008(6)
_cell_length_b                   10.3315(6)
_cell_length_c                   11.4636(7)
_cell_angle_alpha                86.2250(10)
_cell_angle_beta                 76.0840(10)
_cell_angle_gamma                67.8410(10)
_cell_volume                     1011.16(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2969
_cell_measurement_theta_min      1.831
_cell_measurement_theta_max      28.419

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             441
_exptl_transmission_factor_min   0.930
_exptl_transmission_factor_max   0.948
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.493
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.948
_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      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7369
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.831
_diffrn_reflns_theta_max         28.419
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5026
_reflns_number_gt                3845
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0740P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5026
_refine_ls_number_parameters     312
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      10.821
_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 0.500000 0.500000 0.500000 0.02271(12) Uani 1 2 d S . P . .
O2 O 0.36646(18) -0.14051(16) 0.25802(13) 0.0368(4) Uani 1 1 d D . . . .
O1W O 0.32659(17) 0.63763(16) 0.41453(13) 0.0345(4) Uani 1 1 d . . . . .
H1WA H 0.286926 0.709282 0.375036 0.041 Uiso 1 1 d R U . . .
H1WB H 0.266706 0.591892 0.426607 0.041 Uiso 1 1 d R U . . .
O4 O 0.86681(19) 0.28251(18) 0.36931(14) 0.0451(4) Uani 1 1 d . . . . .
O5 O 1.3273(2) 0.2309(2) -0.14313(15) 0.0538(5) Uani 1 1 d D . . . .
O6 O 0.64824(17) 0.44417(16) 0.33314(13) 0.0320(3) Uani 1 1 d . . . . .
N1 N 0.4095(2) 0.33982(19) 0.48207(15) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.2822(3) 0.1861(3) 0.5729(2) 0.0406(6) Uani 1 1 d . . . . .
C13 C 0.7884(2) 0.3614(2) 0.30088(18) 0.0277(4) Uani 1 1 d . . . . .
C15 C 1.0265(2) 0.3110(2) 0.13137(18) 0.0279(4) Uani 1 1 d . . . . .
N2 N 0.1506(2) 0.03884(18) 0.34849(15) 0.0307(4) Uani 1 1 d . . . . .
H2B H 0.061131 0.099791 0.343039 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2356(2) -0.0510(2) 0.25623(18) 0.0271(4) Uani 1 1 d . . . . .
C8 C 0.1675(3) -0.0397(2) 0.14907(19) 0.0289(4) Uani 1 1 d . . . . .
C21 C 0.7747(3) 0.4000(2) 0.08392(19) 0.0317(5) Uani 1 1 d . . . . .
C9 C 0.0099(3) 0.0042(2) 0.16095(19) 0.0305(5) Uani 1 1 d . . . . .
H9A H -0.057157 0.025977 0.236882 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8648(2) 0.3588(2) 0.16912(18) 0.0271(4) Uani 1 1 d . . . . .
C10 C -0.0528(2) 0.0168(2) 0.05715(18) 0.0282(4) Uani 1 1 d . . . . .
C17 C 1.2705(3) 0.2481(2) -0.02490(19) 0.0349(5) Uani 1 1 d . . . . .
O1 O 1.3516(2) 0.2200(2) 0.04619(16) 0.0545(5) Uani 1 1 d . . . . .
C3 C 0.2766(2) 0.1432(2) 0.46271(18) 0.0292(4) Uani 1 1 d . . . . .
C11 C -0.2142(3) 0.0634(2) 0.0669(2) 0.0347(5) Uani 1 1 d . . . . .
H11A H -0.282788 0.085778 0.142169 0.042 Uiso 1 1 calc R U . . .
C18 C 1.0058(3) 0.3400(2) -0.07475(19) 0.0339(5) Uani 1 1 d . . . . .
C12 C -0.2718(3) 0.0764(2) -0.0344(2) 0.0336(5) Uani 1 1 d . . . . .
C4 C 0.3420(3) 0.2009(3) 0.3612(2) 0.0394(6) Uani 1 1 d . . . . .
C16 C 1.0970(2) 0.3020(2) 0.00947(18) 0.0291(4) Uani 1 1 d . . . . .
C19 C 0.8431(3) 0.3905(2) -0.03855(19) 0.0340(5) Uani 1 1 d . . . . .
C5 C 0.4060(3) 0.2976(3) 0.37499(19) 0.0386(5) Uani 1 1 d . . . . .
C6 C 0.2032(3) 0.0377(3) 0.4576(2) 0.0360(5) Uani 1 1 d . . . . .
C1 C 0.3481(3) 0.2824(3) 0.5791(2) 0.0412(6) Uani 1 1 d . . . . .
C20 C 0.7441(3) 0.4329(3) -0.1304(2) 0.0532(7) Uani 1 1 d . . . . .
H20A H 0.810780 0.419376 -0.209761 0.080 Uiso 1 1 calc R U . . .
H20B H 0.681985 0.376532 -0.122360 0.080 Uiso 1 1 calc R U . . .
H20C H 0.676763 0.529578 -0.117277 0.080 Uiso 1 1 calc R U . . .
H21A H 0.664(3) 0.426(2) 0.109(2) 0.039(7) Uiso 1 1 d . . . . .
H15A H 1.094(3) 0.282(2) 0.1865(19) 0.027(6) Uiso 1 1 d . . . . .
H18A H 1.054(3) 0.334(3) -0.163(2) 0.050(8) Uiso 1 1 d . . . . .
H6A H 0.281(3) -0.053(3) 0.463(2) 0.039(7) Uiso 1 1 d . . . . .
H6B H 0.116(3) 0.053(2) 0.523(2) 0.034(6) Uiso 1 1 d . . . . .
H2A H 0.239(3) 0.152(3) 0.650(2) 0.046(7) Uiso 1 1 d . . . . .
H4A H 0.342(3) 0.176(3) 0.278(2) 0.056(8) Uiso 1 1 d . . . . .
H5A H 0.445(3) 0.352(3) 0.304(3) 0.062(8) Uiso 1 1 d . . . . .
H1A H 0.351(3) 0.317(3) 0.648(2) 0.051(8) Uiso 1 1 d . . . . .
H12A H -0.390(3) 0.114(3) -0.030(2) 0.048(7) Uiso 1 1 d . . . . .
H5B H 1.425(4) 0.208(3) -0.156(3) 0.067(10) 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
Co1 O6 2.0522(14) 2_666 ?
Co1 O6 2.0522(14) . ?
Co1 O1W 2.1266(14) . ?
Co1 O1W 2.1266(14) 2_666 ?
Co1 N1 2.1736(17) . ?
Co1 N1 2.1736(17) 2_666 ?
O2 C7 1.243(3) . ?
O4 C13 1.254(3) . ?
O5 C17 1.329(3) . ?
O6 C13 1.260(2) . ?
N1 C1 1.338(3) . ?
N1 C5 1.341(3) . ?
C2 C1 1.374(3) . ?
C2 C3 1.386(3) . ?
C13 C14 1.507(3) . ?
C15 C14 1.388(3) . ?
C15 C16 1.389(3) . ?
N2 C7 1.336(3) . ?
N2 C6 1.452(3) . ?
C7 C8 1.499(3) . ?
C8 C9 1.365(3) . ?
C8 C12 1.417(3) 2 ?
C21 C19 1.391(3) . ?
C21 C14 1.393(3) . ?
C9 C10 1.431(3) . ?
C10 C11 1.402(3) . ?
C10 C10 1.417(4) 2 ?
C17 O1 1.201(3) . ?
C17 C16 1.485(3) . ?
C3 C4 1.391(3) . ?
C3 C6 1.509(3) . ?
C11 C12 1.378(3) . ?
C18 C16 1.391(3) . ?
C18 C19 1.395(3) . ?
C4 C5 1.385(3) . ?
C19 C20 1.513(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co1 O6 180.00(9) 2_666 . ?
O6 Co1 O1W 91.73(6) 2_666 . ?
O6 Co1 O1W 88.27(6) . . ?
O6 Co1 O1W 88.27(6) 2_666 2_666 ?
O6 Co1 O1W 91.73(6) . 2_666 ?
O1W Co1 O1W 180.0 . 2_666 ?
O6 Co1 N1 89.83(6) 2_666 . ?
O6 Co1 N1 90.17(6) . . ?
O1W Co1 N1 87.47(6) . . ?
O1W Co1 N1 92.53(6) 2_666 . ?
O6 Co1 N1 90.17(6) 2_666 2_666 ?
O6 Co1 N1 89.83(6) . 2_666 ?
O1W Co1 N1 92.53(6) . 2_666 ?
O1W Co1 N1 87.47(6) 2_666 2_666 ?
N1 Co1 N1 180.00(8) . 2_666 ?
C13 O6 Co1 131.59(14) . . ?
C1 N1 C5 116.66(19) . . ?
C1 N1 Co1 120.95(15) . . ?
C5 N1 Co1 122.34(14) . . ?
C1 C2 C3 120.4(2) . . ?
O4 C13 O6 125.14(19) . . ?
O4 C13 C14 118.66(18) . . ?
O6 C13 C14 116.19(18) . . ?
C14 C15 C16 120.0(2) . . ?
C7 N2 C6 122.65(19) . . ?
O2 C7 N2 121.78(19) . . ?
O2 C7 C8 120.77(19) . . ?
N2 C7 C8 117.45(18) . . ?
C9 C8 C12 120.73(19) . 2 ?
C9 C8 C7 121.31(19) . . ?
C12 C8 C7 117.96(19) 2 . ?
C19 C21 C14 121.5(2) . . ?
C8 C9 C10 120.3(2) . . ?
C15 C14 C21 119.39(19) . . ?
C15 C14 C13 120.04(19) . . ?
C21 C14 C13 120.54(19) . . ?
C11 C10 C10 120.3(2) . 2 ?
C11 C10 C9 121.40(19) . . ?
C10 C10 C9 118.3(2) 2 . ?
O1 C17 O5 123.3(2) . . ?
O1 C17 C16 123.9(2) . . ?
O5 C17 C16 112.8(2) . . ?
C2 C3 C4 116.7(2) . . ?
C2 C3 C6 119.77(19) . . ?
C4 C3 C6 123.49(19) . . ?
C12 C11 C10 120.4(2) . . ?
C16 C18 C19 120.8(2) . . ?
C11 C12 C8 119.9(2) . 2 ?
C5 C4 C3 119.3(2) . . ?
C15 C16 C18 120.0(2) . . ?
C15 C16 C17 117.24(19) . . ?
C18 C16 C17 122.71(19) . . ?
C21 C19 C18 118.2(2) . . ?
C21 C19 C20 121.0(2) . . ?
C18 C19 C20 120.7(2) . . ?
N1 C5 C4 123.6(2) . . ?
N2 C6 C3 114.78(18) . . ?
N1 C1 C2 123.2(2) . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.061

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1916795'
loop_
_audit_author_name
_audit_author_address
Lu 'BoHai Univercity'
_audit_update_record             
;
2020-09-20 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 Co N2 O6'
_chemical_formula_weight         445.32

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.6180(11)
_cell_length_b                   9.1037(12)
_cell_length_c                   13.5328(17)
_cell_angle_alpha                79.294(2)
_cell_angle_beta                 72.690(2)
_cell_angle_gamma                74.067(2)
_cell_volume                     968.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3539
_cell_measurement_theta_min      1.586
_cell_measurement_theta_max      28.492

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             462
_exptl_transmission_factor_min   0.873
_exptl_transmission_factor_max   0.889
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.927
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.889
_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      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7095
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.586
_diffrn_reflns_theta_max         28.492
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4817
_reflns_number_gt                4107
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0629P)²+0.1633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4817
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.43843(3) -0.47122(3) -0.39824(2) 0.02292(9) Uani 1 1 d . . . . .
N1 N 0.40585(19) -0.38702(17) -0.26034(11) 0.0262(3) Uani 1 1 d . . . . .
O3 O 0.6548(2) -0.33866(16) -0.64190(12) 0.0394(3) Uani 1 1 d . . . . .
O4 O 1.22949(16) -0.34393(16) -0.43869(11) 0.0347(3) Uani 1 1 d . . . . .
O5 O 1.33197(17) -0.39081(18) -0.60417(12) 0.0410(4) Uani 1 1 d . . . . .
O2 O 0.56320(19) -0.29989(18) -0.47531(12) 0.0435(4) Uani 1 1 d . . . . .
O1W O 0.4686(3) 0.1330(3) -0.19657(16) 0.0670(6) Uani 1 1 d . . . . .
C17 C 1.0617(2) -0.22567(19) -0.55771(14) 0.0236(3) Uani 1 1 d . . . . .
O1 O 0.1971(2) -0.00290(19) 0.17095(12) 0.0484(4) Uani 1 1 d . . . . .
N2 N 0.3015(2) -0.01104(19) -0.00240(13) 0.0362(4) Uani 1 1 d . . . . .
C10 C 0.0230(3) 0.4561(2) -0.04229(15) 0.0338(4) Uani 1 1 d . . . . .
C20 C 0.8793(2) -0.1526(2) -0.68121(15) 0.0302(4) Uani 1 1 d . . . . .
C8 C 0.1422(2) 0.2317(2) 0.06264(15) 0.0330(4) Uani 1 1 d . . . . .
C13 C 0.6412(2) -0.2672(2) -0.56667(15) 0.0263(4) Uani 1 1 d . . . . .
C1 C 0.5136(3) -0.4427(2) -0.20115(16) 0.0381(5) Uani 1 1 d . . . . .
C7 C 0.2168(2) 0.0632(2) 0.08182(15) 0.0331(4) Uani 1 1 d . . . . .
C4 C 0.2694(3) -0.1891(2) -0.14887(16) 0.0362(4) Uani 1 1 d . . . . .
C19 C 1.0251(2) -0.2713(2) -0.65000(14) 0.0270(4) Uani 1 1 d . . . . .
C14 C 0.7216(2) -0.13078(19) -0.59076(15) 0.0251(3) Uani 1 1 d . . . . .
C5 C 0.2865(3) -0.2612(2) -0.23381(16) 0.0333(4) Uani 1 1 d . . . . .
C18 C 1.2189(2) -0.32973(19) -0.53087(14) 0.0253(3) Uani 1 1 d . . . . .
C3 C 0.3805(2) -0.2461(2) -0.08760(14) 0.0292(4) Uani 1 1 d . . . . .
C2 C 0.5046(3) -0.3760(2) -0.11560(16) 0.0370(5) Uani 1 1 d . . . . .
C12 C -0.0965(3) 0.6797(2) -0.14659(16) 0.0389(5) Uani 1 1 d . . . . .
C6 C 0.3675(3) -0.1767(2) 0.00802(17) 0.0392(5) Uani 1 1 d . . . . .
C11 C -0.0168(3) 0.5283(3) -0.13730(16) 0.0410(5) Uani 1 1 d . . . . .
C9 C 0.1056(3) 0.2990(2) -0.02985(16) 0.0356(4) Uani 1 1 d . . . . .
C15 C 0.7580(2) -0.0923(2) -0.49623(17) 0.0316(4) Uani 1 1 d . . . . .
C16 C 0.9073(2) -0.2076(2) -0.46567(15) 0.0296(4) Uani 1 1 d . . . . .
H16A H 0.931270 -0.172667 -0.409491 0.035 Uiso 1 1 calc R U . . .
H16B H 0.879464 -0.306533 -0.440618 0.035 Uiso 1 1 calc R U . . .
H19A H 0.996(3) -0.374(3) -0.6331(18) 0.038(6) Uiso 1 1 d . . . . .
H17A H 1.091(3) -0.125(3) -0.5808(16) 0.033(6) Uiso 1 1 d . . . . .
H15A H 0.779(3) 0.011(3) -0.5079(18) 0.041(6) Uiso 1 1 d . . . . .
H2B H 0.337(3) 0.037(3) -0.0617(19) 0.037(6) Uiso 1 1 d . . . . .
H19B H 1.122(3) -0.281(3) -0.7084(18) 0.037(6) Uiso 1 1 d . . . . .
H14A H 0.641(3) -0.047(2) -0.6099(16) 0.031(5) Uiso 1 1 d . . . . .
H20A H 0.856(3) -0.184(3) -0.7395(18) 0.034(6) Uiso 1 1 d . . . . .
H4A H 0.184(3) -0.101(3) -0.1346(18) 0.040(6) Uiso 1 1 d . . . . .
H12A H -0.124(3) 0.727(3) -0.2104(19) 0.046(7) Uiso 1 1 d . . . . .
H5A H 0.207(3) -0.223(3) -0.278(2) 0.055(7) Uiso 1 1 d . . . . .
H15B H 0.662(4) -0.088(3) -0.437(2) 0.054(8) Uiso 1 1 d . . . . .
H1A H 0.600(3) -0.529(3) -0.2241(18) 0.040(6) Uiso 1 1 d . . . . .
H9A H 0.127(3) 0.239(3) -0.0836(18) 0.035(6) Uiso 1 1 d . . . . .
H6A H 0.481(3) -0.205(3) 0.0218(19) 0.047(7) Uiso 1 1 d . . . . .
H11A H 0.017(3) 0.468(3) -0.1936(18) 0.038(6) Uiso 1 1 d . . . . .
H2A H 0.584(3) -0.416(3) -0.079(2) 0.054(7) Uiso 1 1 d . . . . .
H6B H 0.286(4) -0.223(3) 0.070(2) 0.061(8) Uiso 1 1 d . . . . .
H20B H 0.913(3) -0.056(3) -0.704(2) 0.047(7) Uiso 1 1 d . . . . .
H1WA H 0.451(4) 0.187(4) -0.241(3) 0.075(11) Uiso 1 1 d . . . . .
H1WB H 0.570(5) 0.106(5) -0.214(3) 0.101(15) 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
Co1 O4 2.0224(13) 1_455 ?
Co1 O3 2.0227(14) 2_644 ?
Co1 O5 2.0378(13) 2_744 ?
Co1 N1 2.0617(15) . ?
Co1 O2 2.0799(14) . ?
Co1 Co1 2.7346(5) 2_644 ?
N1 C5 1.336(2) . ?
N1 C1 1.339(2) . ?
O3 C13 1.268(2) . ?
O4 C18 1.258(2) . ?
O5 C18 1.255(2) . ?
O2 C13 1.244(2) . ?
C17 C16 1.523(3) . ?
C17 C18 1.525(2) . ?
C17 C19 1.527(2) . ?
O1 C7 1.229(2) . ?
N2 C7 1.345(2) . ?
N2 C6 1.455(3) . ?
C10 C10 1.415(4) 2_565 ?
C10 C9 1.416(3) . ?
C10 C11 1.424(3) . ?
C20 C19 1.525(2) . ?
C20 C14 1.529(3) . ?
C8 C9 1.373(3) . ?
C8 C12 1.413(3) 2_565 ?
C8 C7 1.498(3) . ?
C13 C14 1.522(2) . ?
C1 C2 1.378(3) . ?
C4 C5 1.379(3) . ?
C4 C3 1.383(3) . ?
C14 C15 1.524(3) . ?
C3 C2 1.385(3) . ?
C3 C6 1.505(3) . ?
C12 C11 1.362(3) . ?
C15 C16 1.530(2) . ?

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 O3 91.73(6) 1_455 2_644 ?
O4 Co1 O5 165.56(6) 1_455 2_744 ?
O3 Co1 O5 88.43(7) 2_644 2_744 ?
O4 Co1 N1 100.03(6) 1_455 . ?
O3 Co1 N1 105.83(6) 2_644 . ?
O5 Co1 N1 93.81(6) 2_744 . ?
O4 Co1 O2 89.81(6) 1_455 . ?
O3 Co1 O2 165.31(6) 2_644 . ?
O5 Co1 O2 86.48(7) 2_744 . ?
N1 Co1 O2 88.27(6) . . ?
O4 Co1 Co1 86.38(4) 1_455 2_644 ?
O3 Co1 Co1 91.74(5) 2_644 2_644 ?
O5 Co1 Co1 79.18(4) 2_744 2_644 ?
N1 Co1 Co1 160.98(5) . 2_644 ?
O2 Co1 Co1 73.77(5) . 2_644 ?
C5 N1 C1 117.37(16) . . ?
C5 N1 Co1 120.05(12) . . ?
C1 N1 Co1 122.08(12) . . ?
C13 O3 Co1 115.17(13) . 2_644 ?
C18 O4 Co1 120.89(12) . 1_655 ?
C18 O5 Co1 129.03(12) . 2_744 ?
C13 O2 Co1 135.09(14) . . ?
C16 C17 C18 114.12(15) . . ?
C16 C17 C19 110.74(14) . . ?
C18 C17 C19 112.89(14) . . ?
C7 N2 C6 120.93(17) . . ?
C10 C10 C9 119.2(2) 2_565 . ?
C10 C10 C11 118.9(2) 2_565 . ?
C9 C10 C11 121.90(17) . . ?
C19 C20 C14 112.09(15) . . ?
C9 C8 C12 119.60(17) . 2_565 ?
C9 C8 C7 122.46(17) . . ?
C12 C8 C7 117.75(17) 2_565 . ?
O2 C13 O3 123.91(17) . . ?
O2 C13 C14 118.43(17) . . ?
O3 C13 C14 117.65(17) . . ?
N1 C1 C2 122.67(18) . . ?
O1 C7 N2 122.38(18) . . ?
O1 C7 C8 120.61(17) . . ?
N2 C7 C8 116.99(17) . . ?
C5 C4 C3 119.74(17) . . ?
C20 C19 C17 110.42(15) . . ?
C13 C14 C15 113.25(16) . . ?
C13 C14 C20 111.84(15) . . ?
C15 C14 C20 110.57(15) . . ?
N1 C5 C4 123.09(17) . . ?
O5 C18 O4 124.53(16) . . ?
O5 C18 C17 117.02(15) . . ?
O4 C18 C17 118.39(15) . . ?
C4 C3 C2 117.06(17) . . ?
C4 C3 C6 122.98(17) . . ?
C2 C3 C6 119.92(17) . . ?
C1 C2 C3 120.07(18) . . ?
C11 C12 C8 121.07(19) . 2_565 ?
N2 C6 C3 112.02(16) . . ?
C12 C11 C10 120.39(18) . . ?
C8 C9 C10 120.85(17) . . ?
C14 C15 C16 112.84(14) . . ?
C17 C16 C15 111.27(16) . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1943489'
loop_
_audit_author_name
_audit_author_address
Lu 'BoHai Univercity'
_audit_update_record             
;
2020-09-20 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H23 Co N4 O7'
_chemical_formula_sum            'C29 H23 Co N4 O7'
_chemical_formula_weight         598.44
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   28.979(13)
_cell_length_b                   10.115(5)
_cell_length_c                   17.028(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.201(11)
_cell_angle_gamma                90
_cell_volume                     4971(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.248
_cell_measurement_theta_min      2.401
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_av_unetI/netI     0.1381
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13850
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.543
_diffrn_reflns_theta_min         1.411
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2535
_reflns_number_total             4519
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0925
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1063P)²+27.8117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2-H9A
 2.1 with sigma of 0.001
 C8-C7 \\sim C8A-C7
 with sigma of 0.02
 C18-C13A \\sim C18-C13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16A) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C9A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=
 Sof(C16A)=Sof(C11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(C17A)=
 Sof(H17A)=1-FVAR(1)
 Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(C17)=Sof(H17)=FVAR(1)
6.a Riding coordinates:
 O1W(H1WA,H1WB), N2(H2), N3(H3), C1(H1), C5(H5), C6(H6A,H6B), C19(H19A,H19B),
 C22(H22), C23(H23), C27(H27), C32(H32)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C9(H9), C10(H10), C12(H12), C14(H14), C15(H15), C17(H17),
 C21(H21), C24(H24), C12A(H12A), C14A(H14A), C15A(H15A), C10A(H10A), C9A(H9A),
 C17A(H17A)
6.c Naphthalene refined as free rotating group:
 C12A(C13A,C14A,C15A,C16A,C11A,C10A,C9A,C8A,C17A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.51207(3) 0.27163(11) 0.98599(6) 0.0309(3) Uani 1 1 d . . . . .
O1 O 0.48594(18) 0.1316(6) 1.0667(3) 0.0374(14) Uani 1 1 d . . . . .
O1W O 0.55062(19) 0.1224(6) 0.9420(3) 0.0465(15) Uani 1 1 d . . . . .
H1WA H 0.542394 0.042210 0.934999 0.070 Uiso 1 1 d R . . . .
H1WB H 0.579044 0.129270 0.933589 0.070 Uiso 1 1 d R . . . .
O2 O 0.4184(2) 0.1529(7) 1.1192(3) 0.0515(17) Uani 1 1 d . . . . .
O3 O 0.47231(18) 0.5981(6) 1.1044(3) 0.0341(13) Uani 1 1 d . . . . .
O4 O 0.46981(18) 0.4041(6) 1.0417(3) 0.0370(13) Uani 1 1 d . . . . .
O11 O 0.2289(2) 0.8090(8) 0.2854(5) 0.077(2) Uani 1 1 d . . . . .
O12 O 0.3629(2) 0.1859(9) 0.6108(4) 0.078(2) Uani 1 1 d . . . . .
N1 N 0.0698(2) 0.8170(7) 0.0716(4) 0.0376(17) Uani 1 1 d . . . . .
N2 N 0.1629(2) 0.7917(8) 0.3415(4) 0.0458(19) Uani 1 1 d . . . . .
H2 H 0.146813 0.746273 0.371280 0.055 Uiso 1 1 d DR . . . .
N3 N 0.3128(2) 0.1801(8) 0.7020(4) 0.0472(19) Uani 1 1 d . . . . .
H3 H 0.288008 0.212183 0.719205 0.057 Uiso 1 1 d R . . . .
N4 N 0.4526(2) 0.2141(7) 0.9051(4) 0.0398(17) Uani 1 1 d . . . . .
C1 C 0.0877(3) 0.7180(9) 0.1174(5) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.082864 0.631334 0.100499 0.054 Uiso 1 1 d R . . . .
C2 C 0.1120(3) 0.7415(9) 0.1899(5) 0.051(2) Uani 1 1 d . . . . .
H2A H 0.123455 0.670737 0.220591 0.061 Uiso 1 1 calc R . . . .
C3 C 0.1192(3) 0.8662(9) 0.2164(4) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.1026(3) 0.9670(9) 0.1684(5) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.107571 1.054217 0.184188 0.050 Uiso 1 1 calc R . . . .
C5 C 0.0784(3) 0.9395(8) 0.0957(5) 0.0365(19) Uani 1 1 d . . . . .
H5 H 0.067691 1.009421 0.063428 0.044 Uiso 1 1 d R . . . .
C6 C 0.1416(3) 0.8992(10) 0.2975(5) 0.049(2) Uani 1 1 d . . . . .
H6A H 0.165444 0.966016 0.291711 0.058 Uiso 1 1 d R . . . .
H6B H 0.118634 0.937546 0.328171 0.058 Uiso 1 1 d R . . . .
C7 C 0.2061(3) 0.7550(10) 0.3346(5) 0.050(2) Uani 1 1 d D U . . .
C8 C 0.2306(4) 0.6468(12) 0.3858(6) 0.048(3) Uani 0.804(9) 1 d D U . A 1
C9 C 0.2740(5) 0.617(2) 0.3696(11) 0.107(5) Uani 0.804(9) 1 d . U . A 1
H9 H 0.285373 0.647764 0.323664 0.128 Uiso 0.804(9) 1 calc R . . A 1
C10 C 0.3007(6) 0.542(2) 0.4206(11) 0.118(5) Uani 0.804(9) 1 d . U . A 1
H10 H 0.332430 0.538710 0.415986 0.142 Uiso 0.804(9) 1 calc R . . A 1
C11 C 0.2829(5) 0.4688(16) 0.4795(9) 0.072(4) Uani 0.804(9) 1 d . U . A 1
C12 C 0.3092(5) 0.3803(16) 0.5278(9) 0.082(4) Uani 0.804(9) 1 d . U . A 1
H12 H 0.339047 0.360854 0.515194 0.098 Uiso 0.804(9) 1 calc R . . A 1
C13 C 0.2944(4) 0.3221(11) 0.5904(6) 0.045(2) Uani 0.804(9) 1 d D U . A 1
C14 C 0.2497(5) 0.3522(16) 0.6053(9) 0.079(4) Uani 0.804(9) 1 d . U . A 1
H14 H 0.237524 0.312573 0.648190 0.095 Uiso 0.804(9) 1 calc R . . A 1
C15 C 0.2230(5) 0.4368(17) 0.5603(9) 0.088(4) Uani 0.804(9) 1 d . U . A 1
H15 H 0.192847 0.452310 0.572788 0.105 Uiso 0.804(9) 1 calc R . . A 1
C16 C 0.2389(4) 0.5030(13) 0.4948(6) 0.047(3) Uani 0.804(9) 1 d . U . A 1
C17 C 0.2132(4) 0.5944(13) 0.4468(7) 0.054(3) Uani 0.804(9) 1 d . U . A 1
H17 H 0.183519 0.617958 0.458497 0.065 Uiso 0.804(9) 1 calc R . . A 1
C18 C 0.3271(3) 0.2244(10) 0.6355(6) 0.051(2) Uani 1 1 d D U . . .
C19 C 0.3388(3) 0.0747(9) 0.7457(5) 0.046(2) Uani 1 1 d . . . . .
H19A H 0.350806 0.015364 0.708255 0.055 Uiso 1 1 d R . . . .
H19B H 0.317746 0.024024 0.775875 0.055 Uiso 1 1 d R . . . .
C20 C 0.3784(3) 0.1266(9) 0.8007(5) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.3724(3) 0.1620(12) 0.8757(5) 0.063(3) Uani 1 1 d . . . . .
H21 H 0.343171 0.157037 0.893975 0.076 Uiso 1 1 calc R . . . .
C22 C 0.4102(3) 0.2059(11) 0.9258(5) 0.053(3) Uani 1 1 d . . . . .
H22 H 0.405183 0.223962 0.977741 0.064 Uiso 1 1 d R . . . .
C23 C 0.4584(3) 0.1788(11) 0.8315(5) 0.054(3) Uani 1 1 d . . . . .
H23 H 0.487874 0.188433 0.814499 0.064 Uiso 1 1 d R . . . .
C24 C 0.4229(3) 0.1371(11) 0.7791(5) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.428935 0.115437 0.727888 0.064 Uiso 1 1 calc R . . . .
C25 C 0.4602(3) 0.1787(8) 1.1158(4) 0.0346(19) Uani 1 1 d . . . . .
C26 C 0.4826(3) 0.2650(8) 1.1829(4) 0.0307(18) Uani 1 1 d . . . . .
C27 C 0.500000 0.1981(11) 1.250000 0.036(3) Uani 1 2 d S T P . .
H27 H 0.500000 0.106227 1.250000 0.043 Uiso 1 2 d RS T P . .
C30 C 0.4744(2) 0.4755(9) 1.1037(4) 0.0287(17) Uani 1 1 d . . . . .
C31 C 0.4846(2) 0.4005(8) 1.1806(4) 0.0306(18) Uani 1 1 d . . . . .
C32 C 0.500000 0.4709(11) 1.250000 0.029(2) Uani 1 2 d S T P . .
H32 H 0.500000 0.562804 1.250000 0.035 Uiso 1 2 d RS T P . .
C12A C 0.2684(6) 0.3619(19) 0.5730(13) 0.054(7) Uani 0.196(9) 1 d . U . A 2
H12A H 0.248643 0.311352 0.600995 0.065 Uiso 0.196(9) 1 calc R . . A 2
C13A C 0.3160(6) 0.344(2) 0.5850(14) 0.058(12) Uani 0.196(9) 1 d DG U . A 2
C14A C 0.3455(6) 0.419(2) 0.5431(14) 0.048(9) Uani 0.196(9) 1 d G U . A 2
H14A H 0.377373 0.407118 0.551202 0.057 Uiso 0.196(9) 1 calc R . . A 2
C15A C 0.3273(5) 0.513(2) 0.4891(13) 0.073(16) Uani 0.196(9) 1 d G U . A 2
H15A H 0.347003 0.563381 0.461093 0.088 Uiso 0.196(9) 1 calc R . . A 2
C16A C 0.2796(5) 0.5310(16) 0.4771(9) 0.037(6) Uani 0.196(9) 1 d G U . A 2
C11A C 0.2502(5) 0.4555(13) 0.5190(9) 0.043(10) Uani 0.196(9) 1 d G U . A 2
C10A C 0.2025(5) 0.4736(16) 0.5069(12) 0.052(11) Uani 0.196(9) 1 d G U . A 2
H10A H 0.182785 0.423094 0.534932 0.063 Uiso 0.196(9) 1 calc R . . A 2
C9A C 0.1843(6) 0.5672(17) 0.4529(13) 0.044(6) Uani 0.196(9) 1 d G U . A 2
H9A H 0.152413 0.579356 0.444824 0.053 Uiso 0.196(9) 1 calc DR . . A 2
C8A C 0.2138(6) 0.643(2) 0.4110(14) 0.055(13) Uani 0.196(9) 1 d DG U . A 2
C17A C 0.2614(6) 0.625(2) 0.4231(13) 0.049(10) Uani 0.196(9) 1 d G U . A 2
H17A H 0.281141 0.675129 0.395026 0.058 Uiso 0.196(9) 1 calc R . . 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
Co1 O1 2.158(5) . ?
Co1 O1W 2.058(6) . ?
Co1 O3 2.107(5) 5_667 ?
Co1 O4 2.099(5) . ?
Co1 N1 2.166(7) 3_546 ?
Co1 N4 2.185(7) . ?
O1 C25 1.263(9) . ?
O1W H1WA 0.8512 . ?
O1W H1WB 0.8517 . ?
O2 C25 1.246(9) . ?
O3 C30 1.242(9) . ?
O4 C30 1.276(9) . ?
O11 C7 1.240(11) . ?
O12 C18 1.220(11) . ?
N1 C1 1.345(10) . ?
N1 C5 1.322(10) . ?
N2 H2 0.8538 . ?
N2 C6 1.429(11) . ?
N2 C7 1.320(11) . ?
N3 H3 0.8645 . ?
N3 C18 1.318(11) . ?
N3 C19 1.467(10) . ?
N4 C22 1.313(11) . ?
N4 C23 1.328(10) . ?
C1 H1 0.9292 . ?
C1 C2 1.385(11) . ?
C2 H2A 0.9300 . ?
C2 C3 1.349(13) . ?
C3 C4 1.366(11) . ?
C3 C6 1.509(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(11) . ?
C5 H5 0.9317 . ?
C6 H6A 0.9770 . ?
C6 H6B 0.9647 . ?
C7 C8 1.532(14) . ?
C7 C8A 1.726(12) . ?
C8 C9 1.347(17) . ?
C8 C17 1.308(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.34(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(19) . ?
C11 C12 1.395(18) . ?
C11 C16 1.370(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.324(17) . ?
C13 C14 1.375(17) . ?
C13 C18 1.528(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.347(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.414(17) . ?
C16 C17 1.404(16) . ?
C17 H17 0.9300 . ?
C18 C13A 1.500(16) . ?
C19 H19A 0.9632 . ?
C19 H19B 0.9774 . ?
C19 C20 1.510(11) . ?
C20 C21 1.354(12) . ?
C20 C24 1.377(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(12) . ?
C22 H22 0.9275 . ?
C23 H23 0.9321 . ?
C23 C24 1.365(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.533(10) . ?
C26 C27 1.383(9) . ?
C26 C31 1.373(11) . ?
C27 H27 0.9296 . ?
C30 C31 1.519(10) . ?
C31 C32 1.416(9) . ?
C32 H32 0.9298 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.3900 . ?
C12A C11A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9300 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.3900 . ?
C16A C11A 1.3900 . ?
C16A C17A 1.3900 . ?
C11A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.3900 . ?
C8A C17A 1.3900 . ?
C17A H17A 0.9300 . ?

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 N1 90.3(2) . 3_546 ?
O1 Co1 N4 85.7(2) . . ?
O1W Co1 O1 89.1(2) . . ?
O1W Co1 O3 91.9(2) . 5_667 ?
O1W Co1 O4 172.0(2) . . ?
O1W Co1 N1 89.3(2) . 3_546 ?
O1W Co1 N4 89.9(3) . . ?
O3 Co1 O1 170.8(2) 5_667 . ?
O3 Co1 N1 98.9(2) 5_667 3_546 ?
O3 Co1 N4 85.1(2) 5_667 . ?
O4 Co1 O1 83.0(2) . . ?
O4 Co1 O3 96.0(2) . 5_667 ?
O4 Co1 N1 90.4(2) . 3_546 ?
O4 Co1 N4 89.8(2) . . ?
N1 Co1 N4 175.9(3) 3_546 . ?
C25 O1 Co1 115.9(5) . . ?
Co1 O1W H1WA 126.6 . . ?
Co1 O1W H1WB 124.5 . . ?
H1WA O1W H1WB 108.5 . . ?
C30 O3 Co1 127.1(5) . 5_667 ?
C30 O4 Co1 135.6(5) . . ?
C1 N1 Co1 117.8(6) . 3_454 ?
C5 N1 Co1 121.4(5) . 3_454 ?
C5 N1 C1 117.7(7) . . ?
C6 N2 H2 119.2 . . ?
C7 N2 H2 118.3 . . ?
C7 N2 C6 122.3(8) . . ?
C18 N3 H3 119.8 . . ?
C18 N3 C19 119.8(8) . . ?
C19 N3 H3 120.4 . . ?
C22 N4 Co1 123.5(5) . . ?
C22 N4 C23 115.9(7) . . ?
C23 N4 Co1 120.5(6) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 121.8(8) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.6(8) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 C4 117.5(8) . . ?
C2 C3 C6 123.6(8) . . ?
C4 C3 C6 118.7(8) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.9(8) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.1 . . ?
N2 C6 C3 116.2(8) . . ?
N2 C6 H6A 107.7 . . ?
N2 C6 H6B 108.0 . . ?
C3 C6 H6A 108.1 . . ?
C3 C6 H6B 108.8 . . ?
H6A C6 H6B 107.8 . . ?
O11 C7 N2 120.2(9) . . ?
O11 C7 C8 116.9(9) . . ?
O11 C7 C8A 139.4(10) . . ?
N2 C7 C8 122.9(9) . . ?
N2 C7 C8A 100.2(9) . . ?
C9 C8 C7 115.9(11) . . ?
C17 C8 C7 123.3(10) . . ?
C17 C8 C9 120.4(11) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(14) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(15) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 123.5(13) . . ?
C16 C11 C10 114.8(13) . . ?
C16 C11 C12 121.2(12) . . ?
C11 C12 H12 118.0 . . ?
C13 C12 C11 124.1(12) . . ?
C13 C12 H12 118.0 . . ?
C12 C13 C14 115.5(11) . . ?
C12 C13 C18 117.4(11) . . ?
C14 C13 C18 127.0(11) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.6(13) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.5(13) . . ?
C16 C15 H15 118.7 . . ?
C11 C16 C15 114.1(12) . . ?
C11 C16 C17 120.7(11) . . ?
C17 C16 C15 125.2(11) . . ?
C8 C17 C16 120.5(11) . . ?
C8 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O12 C18 N3 122.1(9) . . ?
O12 C18 C13 122.8(9) . . ?
O12 C18 C13A 101.7(11) . . ?
N3 C18 C13 115.1(9) . . ?
N3 C18 C13A 134.4(13) . . ?
N3 C19 H19A 108.5 . . ?
N3 C19 H19B 109.4 . . ?
N3 C19 C20 112.8(7) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.4 . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 C24 115.8(8) . . ?
C24 C20 C19 122.7(8) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(8) . . ?
C22 C21 H21 120.0 . . ?
N4 C22 C21 123.9(8) . . ?
N4 C22 H22 118.3 . . ?
C21 C22 H22 117.6 . . ?
N4 C23 H23 117.5 . . ?
N4 C23 C24 123.3(8) . . ?
C24 C23 H23 119.1 . . ?
C20 C24 H24 119.5 . . ?
C23 C24 C20 121.1(8) . . ?
C23 C24 H24 119.5 . . ?
O1 C25 C26 118.2(7) . . ?
O2 C25 O1 125.9(7) . . ?
O2 C25 C26 115.6(7) . . ?
C27 C26 C25 115.8(8) . . ?
C31 C26 C25 124.3(6) . . ?
C31 C26 C27 119.8(7) . . ?
C26 C27 C26 121.5(11) . 2_657 ?
C26 C27 H27 119.3 2_657 . ?
C26 C27 H27 119.3 . . ?
O3 C30 O4 124.9(7) . . ?
O3 C30 C31 119.7(7) . . ?
O4 C30 C31 115.3(7) . . ?
C26 C31 C30 121.1(7) . . ?
C26 C31 C32 119.3(7) . . ?
C32 C31 C30 119.4(8) . . ?
C31 C32 C31 119.7(11) 2_657 . ?
C31 C32 H32 120.2 2_657 . ?
C31 C32 H32 120.2 . . ?
C13A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C18 110.4(9) . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A C18 128.9(10) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C11A C16A C17A 120.0 . . ?
C16A C11A C12A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A C16A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C8A C7 134.9(8) . . ?
C9A C8A C17A 120.0 . . ?
C17A C8A C7 104.9(8) . . ?
C16A C17A H17A 120.0 . . ?
C8A C17A C16A 120.0 . . ?
C8A C17A H17A 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O1 0.85 1.94 2.779(8) 168.3 5_657 yes
O1W H1WB O12 0.85 1.99 2.812(9) 162.0 2_656 yes
N2 H2 O2 0.85 2.13 2.874(9) 145.0 4_556 yes

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
Co1 O1 C25 O2 115.2(8) . . . . ?
Co1 O1 C25 C26 -71.3(8) . . . . ?
Co1 O3 C30 O4 -26.9(11) 5_667 . . . ?
Co1 O3 C30 C31 150.9(5) 5_667 . . . ?
Co1 O4 C30 O3 117.3(8) . . . . ?
Co1 O4 C30 C31 -60.6(9) . . . . ?
Co1 N1 C1 C2 -156.5(7) 3_454 . . . ?
Co1 N1 C5 C4 155.6(6) 3_454 . . . ?
Co1 N4 C22 C21 -176.2(8) . . . . ?
Co1 N4 C23 C24 177.5(8) . . . . ?
O1 C25 C26 C27 -87.4(8) . . . . ?
O1 C25 C26 C31 95.0(10) . . . . ?
O2 C25 C26 C27 86.8(9) . . . . ?
O2 C25 C26 C31 -90.8(9) . . . . ?
O3 C30 C31 C26 173.5(7) . . . . ?
O3 C30 C31 C32 -11.5(10) . . . . ?
O4 C30 C31 C26 -8.5(10) . . . . ?
O4 C30 C31 C32 166.5(6) . . . . ?
O11 C7 C8 C9 -2.9(17) . . . . ?
O11 C7 C8 C17 170.4(11) . . . . ?
O11 C7 C8A C9A -163.8(14) . . . . ?
O11 C7 C8A C17A 10(2) . . . . ?
O12 C18 C13A C12A 149.0(9) . . . . ?
O12 C18 C13A C14A -21.0(19) . . . . ?
N1 C1 C2 C3 -1.2(14) . . . . ?
N2 C7 C8 C9 177.4(13) . . . . ?
N2 C7 C8 C17 -9.3(17) . . . . ?
N2 C7 C8A C9A 22(2) . . . . ?
N2 C7 C8A C17A -164.2(8) . . . . ?
N3 C18 C13A C12A -47.2(19) . . . . ?
N3 C18 C13A C14A 142.8(14) . . . . ?
N3 C19 C20 C21 88.6(11) . . . . ?
N3 C19 C20 C24 -93.6(11) . . . . ?
N4 C23 C24 C20 -1.4(17) . . . . ?
C1 N1 C5 C4 -4.2(12) . . . . ?
C1 C2 C3 C4 -1.6(13) . . . . ?
C1 C2 C3 C6 174.6(8) . . . . ?
C2 C3 C4 C5 1.5(12) . . . . ?
C2 C3 C6 N2 10.8(13) . . . . ?
C3 C4 C5 N1 1.5(12) . . . . ?
C4 C3 C6 N2 -173.1(8) . . . . ?
C5 N1 C1 C2 4.1(12) . . . . ?
C6 N2 C7 O11 -4.4(13) . . . . ?
C6 N2 C7 C8 175.3(9) . . . . ?
C6 N2 C7 C8A 171.2(12) . . . . ?
C6 C3 C4 C5 -174.9(7) . . . . ?
C7 N2 C6 C3 86.6(10) . . . . ?
C7 C8 C9 C10 167.7(18) . . . . ?
C7 C8 C17 C16 -175.1(11) . . . . ?
C7 C8A C17A C16A -174.9(17) . . . . ?
C8 C9 C10 C11 15(3) . . . . ?
C9 C8 C17 C16 -2(2) . . . . ?
C9 C10 C11 C12 173(2) . . . . ?
C9 C10 C11 C16 -15(3) . . . . ?
C10 C11 C12 C13 171.3(18) . . . . ?
C10 C11 C16 C15 -174.0(17) . . . . ?
C10 C11 C16 C17 7(2) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C11 C12 C13 C18 178.2(15) . . . . ?
C11 C16 C17 C8 1(2) . . . . ?
C12 C11 C16 C15 -3(2) . . . . ?
C12 C11 C16 C17 178.6(15) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C12 C13 C18 O12 -9.6(17) . . . . ?
C12 C13 C18 N3 173.0(12) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C14 C13 C18 O12 166.8(13) . . . . ?
C14 C13 C18 N3 -10.6(17) . . . . ?
C14 C15 C16 C11 3(2) . . . . ?
C14 C15 C16 C17 -178.4(15) . . . . ?
C15 C16 C17 C8 -177.6(14) . . . . ?
C16 C11 C12 C13 1(3) . . . . ?
C17 C8 C9 C10 -6(3) . . . . ?
C18 N3 C19 C20 85.9(10) . . . . ?
C18 C13 C14 C15 -177.6(14) . . . . ?
C18 C13A C14A C15A 169(2) . . . . ?
C19 N3 C18 O12 -4.4(14) . . . . ?
C19 N3 C18 C13 173.1(8) . . . . ?
C19 N3 C18 C13A -165.6(15) . . . . ?
C19 C20 C21 C22 178.1(9) . . . . ?
C19 C20 C24 C23 -177.0(9) . . . . ?
C20 C21 C22 N4 -1.0(18) . . . . ?
C21 C20 C24 C23 1.0(15) . . . . ?
C22 N4 C23 C24 0.5(15) . . . . ?
C23 N4 C22 C21 0.7(15) . . . . ?
C24 C20 C21 C22 0.1(16) . . . . ?
C25 C26 C27 C26 -174.3(7) . . . 2_657 ?
C25 C26 C31 C30 -14.1(11) . . . . ?
C25 C26 C31 C32 170.9(6) . . . . ?
C26 C31 C32 C31 3.3(5) . . . 2_657 ?
C27 C26 C31 C30 168.4(5) . . . . ?
C27 C26 C31 C32 -6.7(10) . . . . ?
C30 C31 C32 C31 -171.8(7) . . . 2_657 ?
C31 C26 C27 C26 3.4(5) . . . 2_657 ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C11A C10A C9A 180.0 . . . . ?
C13A C12A C11A C16A 0.0 . . . . ?
C13A C12A C11A C10A 180.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C14A C15A C16A C17A 180.0 . . . . ?
C15A C16A C11A C12A 0.0 . . . . ?
C15A C16A C11A C10A 180.0 . . . . ?
C15A C16A C17A C8A 180.0 . . . . ?
C16A C11A C10A C9A 0.0 . . . . ?
C11A C12A C13A C18 -171.0(19) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C11A C16A C17A C8A 0.0 . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C10A C9A C8A C7 173(2) . . . . ?
C10A C9A C8A C17A 0.0 . . . . ?
C9A C8A C17A C16A 0.0 . . . . ?
C17A C16A C11A C12A 180.0 . . . . ?
C17A C16A C11A C10A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1916797'
loop_
_audit_author_name
_audit_author_address
Lu 'BoHai Univercity'
_audit_update_record             
;
2020-09-20 deposited with the CCDC.	2021-04-22 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            'C40 H34 Co2 N6 O13'
_chemical_formula_weight         924.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.6969(8)
_cell_length_b                   7.7903(4)
_cell_length_c                   31.0089(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.6030(10)
_cell_angle_gamma                90
_cell_volume                     3779.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3239
_cell_measurement_theta_min      1.301
_cell_measurement_theta_max      28.765

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   0.873
_exptl_transmission_factor_max   0.904
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.957
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.902
_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      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27693
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.301
_diffrn_reflns_theta_max         28.765
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9771
_reflns_number_gt                5741
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9771
_refine_ls_number_parameters     562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1855
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 -0.76984(3) -0.99989(6) 0.07096(2) 0.02064(14) Uani 1 1 d . . . . .
Co2 Co -0.26764(3) -0.48837(6) 0.07898(2) 0.02158(14) Uani 1 1 d . . . . .
O3 O -0.38892(17) -1.3359(3) 0.08029(9) 0.0342(7) Uani 1 1 d . . . . .
O6 O -0.90952(16) -0.1535(3) 0.06869(9) 0.0304(6) Uani 1 1 d . . . . .
O1W O -0.1976(2) -0.3379(4) 0.13259(12) 0.0364(7) Uani 1 1 d . . . . .
O8 O -1.13972(16) -0.8243(3) 0.04453(10) 0.0337(7) Uani 1 1 d . . . . .
C34 C -0.8797(2) -0.7429(4) 0.02905(11) 0.0183(7) Uani 1 1 d . . . . .
C29 C -0.3519(2) -1.2186(4) 0.06092(12) 0.0220(8) Uani 1 1 d . . . . .
O7 O -1.15026(15) -0.5544(4) 0.06732(10) 0.0325(7) Uani 1 1 d . . . . .
C36 C -0.8970(2) -0.4513(4) 0.05228(12) 0.0198(7) Uani 1 1 d . . . . .
O4 O -0.27637(15) -1.2435(3) 0.05043(9) 0.0269(6) Uani 1 1 d . . . . .
C28 C -0.3934(2) -1.0497(4) 0.05134(11) 0.0184(7) Uani 1 1 d . . . . .
C26 C -0.3820(2) -0.7538(4) 0.02971(11) 0.0194(7) Uani 1 1 d . . . . .
N5 N -0.32816(18) -0.6134(4) 0.02014(10) 0.0231(7) Uani 1 1 d . . . . .
H5B H -0.3201 -0.5808 -0.0057 0.028 Uiso 1 1 calc R U . . .
C31 C -0.5170(2) -0.8654(4) 0.04950(11) 0.0197(7) Uani 1 1 d . . . . .
C30 C -0.4798(2) -1.0249(4) 0.05749(11) 0.0198(7) Uani 1 1 d . . . . .
H30A H -0.5122 -1.1152 0.0669 0.024 Uiso 1 1 calc R U . . .
C27 C -0.3455(2) -0.9142(4) 0.03741(11) 0.0198(7) Uani 1 1 d . . . . .
H27A H -0.2881 -0.9310 0.0332 0.024 Uiso 1 1 calc R U . . .
C37 C -0.8612(2) -0.2750(5) 0.06051(11) 0.0225(8) Uani 1 1 d . . . . .
C25 C -1.1097(2) -0.6788(5) 0.05337(11) 0.0213(7) Uani 1 1 d . . . . .
N6 N -0.82537(17) -0.8794(3) 0.01651(9) 0.0198(6) Uani 1 1 d . . . . .
H6C H -0.8172 -0.9068 -0.0097 0.024 Uiso 1 1 calc R U . . .
C35 C -0.8445(2) -0.5818(4) 0.03869(11) 0.0196(7) Uani 1 1 d . . . . .
H35A H -0.7868 -0.5617 0.0361 0.024 Uiso 1 1 calc R U . . .
O5 O -0.78072(15) -0.2515(3) 0.05896(9) 0.0280(6) Uani 1 1 d . . . . .
O9 O -0.64158(17) -0.6935(4) 0.05006(11) 0.0468(8) Uani 1 1 d . . . . .
N2 N -0.4746(2) -1.1606(5) 0.18411(12) 0.0417(9) Uani 1 1 d . . . . .
H2B H -0.5076 -1.1993 0.1628 0.050 Uiso 1 1 calc R U . . .
O10 O -0.64741(16) -0.9674(4) 0.07099(9) 0.0329(7) Uani 1 1 d . . . . .
C40 C -0.9655(2) -0.7742(4) 0.03364(11) 0.0178(7) Uani 1 1 d . . . . .
H40A H -0.9887 -0.8816 0.0269 0.021 Uiso 1 1 calc R U . . .
C38 C -0.9824(2) -0.4840(4) 0.05738(11) 0.0202(7) Uani 1 1 d . . . . .
H38A H -1.0171 -0.3973 0.0669 0.024 Uiso 1 1 calc R U . . .
N1 N -0.30152(19) -0.6740(4) 0.12314(10) 0.0251(7) Uani 1 1 d . . . . .
C4 C -0.2714(3) -0.9498(5) 0.15490(13) 0.0325(9) Uani 1 1 d . . . . .
H4A H -0.2313 -1.0343 0.1629 0.039 Uiso 1 1 calc R U . . .
C20 C -1.1601(3) -1.2435(5) 0.29377(13) 0.0306(9) Uani 1 1 d . . . . .
O2 O -1.0547(2) -1.3910(4) 0.19745(10) 0.0458(8) Uani 1 1 d . . . . .
C3 C -0.3556(3) -0.9725(5) 0.16258(12) 0.0290(9) Uani 1 1 d . . . . .
C39 C -1.0164(2) -0.6456(4) 0.04829(11) 0.0177(7) Uani 1 1 d . . . . .
O2W O -1.0815(2) -1.0936(4) 0.10104(13) 0.0581(10) Uani 1 1 d . . . . .
H2WB H -1.0319 -1.1380 0.1031 0.070 Uiso 1 1 d R U . . .
C1 C -0.3824(2) -0.6932(5) 0.13289(12) 0.0280(8) Uani 1 1 d . . . . .
H1A H -0.4209 -0.6046 0.1261 0.034 Uiso 1 1 calc R U . . .
C11 C -0.7775(3) -1.1635(5) 0.23740(13) 0.0369(10) Uani 1 1 d . . . . .
C15 C -0.8878(3) -1.3253(6) 0.17520(14) 0.0402(10) Uani 1 1 d . . . . .
H15A H -0.9249 -1.3786 0.1545 0.048 Uiso 1 1 calc R U . . .
C33 C -0.6088(2) -0.8363(5) 0.05730(12) 0.0241(8) Uani 1 1 d . . . . .
C32 C -0.4681(2) -0.7312(5) 0.03574(11) 0.0217(7) Uani 1 1 d . . . . .
H32A H -0.4933 -0.6243 0.0304 0.026 Uiso 1 1 calc R U . . .
N4 N -1.19813(19) -1.3861(4) 0.37298(10) 0.0268(7) Uani 1 1 d . . . . .
C6 C -0.3845(3) -1.1447(6) 0.17981(15) 0.0412(11) Uani 1 1 d . . . . .
H6A H -0.3675 -1.2345 0.1606 0.049 Uiso 1 1 calc R U . . .
H6B H -0.3544 -1.1642 0.2079 0.049 Uiso 1 1 calc R U . . .
N3 N -1.0518(2) -1.1624(5) 0.24285(11) 0.0373(8) Uani 1 1 d . . . . .
H3A H -1.0210 -1.0826 0.2553 0.045 Uiso 1 1 calc R U . . .
C5 C -0.2466(2) -0.8013(5) 0.13530(12) 0.0288(9) Uani 1 1 d . . . . .
H5A H -0.1893 -0.7883 0.1302 0.035 Uiso 1 1 calc R U . . .
C16 C -0.9201(3) -1.2543(5) 0.21254(13) 0.0343(9) Uani 1 1 d . . . . .
C13 C -0.6566(3) -1.2177(6) 0.19423(15) 0.0423(11) Uani 1 1 d . . . . .
H13A H -0.6349 -1.2639 0.1697 0.051 Uiso 1 1 calc R U . . .
C12 C -0.7464(3) -1.2340(5) 0.19988(13) 0.0368(10) Uani 1 1 d . . . . .
C21 C -1.2417(3) -1.2415(5) 0.30716(13) 0.0351(10) Uani 1 1 d . . . . .
H21A H -1.2856 -1.1913 0.2896 0.042 Uiso 1 1 calc R U . . .
C23 C -1.1185(2) -1.3844(5) 0.36082(13) 0.0328(9) Uani 1 1 d . . . . .
H23A H -1.0753 -1.4319 0.3793 0.039 Uiso 1 1 calc R U . . .
C2 C -0.4115(3) -0.8388(5) 0.15267(12) 0.0299(9) Uani 1 1 d . . . . .
H2A H -0.4682 -0.8464 0.1592 0.036 Uiso 1 1 calc R U . . .
C7 C -0.5077(3) -1.1156(6) 0.22120(16) 0.0469(12) Uani 1 1 d . . . . .
C17 C -0.8654(3) -1.1775(5) 0.24322(13) 0.0363(10) Uani 1 1 d . . . . .
H17A H -0.8863 -1.1341 0.2682 0.044 Uiso 1 1 calc R U . . .
C10 C -0.7202(3) -1.0772(6) 0.26787(13) 0.0400(10) Uani 1 1 d . . . . .
H10A H -0.7406 -1.0298 0.2926 0.048 Uiso 1 1 calc R U . . .
C8 C -0.6026(3) -1.1355(6) 0.22428(14) 0.0402(10) Uani 1 1 d . . . . .
O3W O -0.5690(5) -1.3981(6) 0.10485(17) 0.153(3) Uani 1 1 d . . . . .
H3WA H -0.5446 -1.3405 0.0861 0.184 Uiso 1 1 d R U . . .
H3WB H -0.5987 -1.4758 0.0916 0.184 Uiso 1 1 d R U . . .
C24 C -1.2590(2) -1.3122(5) 0.34590(13) 0.0325(9) Uani 1 1 d . . . . .
H24A H -1.3148 -1.3093 0.3539 0.039 Uiso 1 1 calc R U . . .
C9 C -0.6354(3) -1.0631(6) 0.26135(14) 0.0410(11) Uani 1 1 d . . . . .
H9A H -0.5989 -1.0052 0.2815 0.049 Uiso 1 1 calc R U . . .
C22 C -1.0974(2) -1.3157(5) 0.32219(13) 0.0344(10) Uani 1 1 d . . . . .
H22A H -1.0409 -1.3177 0.3151 0.041 Uiso 1 1 calc R U . . .
C19 C -1.1410(3) -1.1713(6) 0.25082(13) 0.0350(9) Uani 1 1 d . . . . .
H19A H -1.1704 -1.2408 0.2283 0.042 Uiso 1 1 calc R U . . .
H19B H -1.1648 -1.0565 0.2483 0.042 Uiso 1 1 calc R U . . .
C18 C -1.0142(3) -1.2739(5) 0.21670(13) 0.0344(10) Uani 1 1 d . . . . .
C14 C -0.8028(3) -1.3165(6) 0.16925(14) 0.0425(11) Uani 1 1 d . . . . .
H14A H -0.7822 -1.3653 0.1448 0.051 Uiso 1 1 calc R U . . .
O1 O -0.4624(3) -1.0594(7) 0.25099(14) 0.0974(17) Uani 1 1 d . . . . .
H1WB H -0.172(3) -0.290(6) 0.1194(15) 0.035(16) Uiso 1 1 d . . . . .
H1WA H -0.164(5) -0.378(10) 0.162(3) 0.16(3) Uiso 1 1 d . . . . .
H2WA H -1.091(4) -1.007(7) 0.083(2) 0.09(2) 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
Co1 O10 1.938(2) . ?
Co1 O5 2.000(2) 1_545 ?
Co1 N4 2.050(3) 2_355 ?
Co1 N6 2.063(3) . ?
Co2 O7 1.974(2) 1_655 ?
Co2 N1 2.089(3) . ?
Co2 O4 2.103(2) 1_565 ?
Co2 N5 2.214(3) . ?
Co2 O3 2.247(3) 1_565 ?
Co2 O1W 2.248(3) . ?
O3 C29 1.261(4) . ?
O3 Co2 2.247(3) 1_545 ?
O6 C37 1.252(4) . ?
O8 C25 1.250(4) . ?
C34 C40 1.387(4) . ?
C34 C35 1.393(5) . ?
C34 N6 1.437(4) . ?
C29 O4 1.270(4) . ?
C29 C28 1.487(5) . ?
O7 C25 1.256(4) . ?
O7 Co2 1.974(2) 1_455 ?
C36 C38 1.387(5) . ?
C36 C35 1.395(5) . ?
C36 C37 1.498(5) . ?
O4 Co2 2.103(2) 1_545 ?
C28 C27 1.385(5) . ?
C28 C30 1.397(5) . ?
C26 C27 1.387(5) . ?
C26 C32 1.392(5) . ?
C26 N5 1.428(4) . ?
C31 C32 1.384(5) . ?
C31 C30 1.387(5) . ?
C31 C33 1.498(5) . ?
C37 O5 1.281(4) . ?
C25 C39 1.507(4) . ?
O5 Co1 2.000(2) 1_565 ?
O9 C33 1.238(4) . ?
N2 C7 1.346(6) . ?
N2 C6 1.436(5) . ?
O10 C33 1.278(4) . ?
C40 C39 1.381(4) . ?
C38 C39 1.387(5) . ?
N1 C1 1.337(5) . ?
N1 C5 1.348(5) . ?
C4 C3 1.373(5) . ?
C4 C5 1.378(5) . ?
C20 C21 1.378(5) . ?
C20 C22 1.386(5) . ?
C20 C19 1.498(5) . ?
O2 C18 1.238(5) . ?
C3 C2 1.381(5) . ?
C3 C6 1.526(5) . ?
C1 C2 1.385(5) . ?
C11 C12 1.408(6) . ?
C11 C17 1.409(6) . ?
C11 C10 1.421(6) . ?
C15 C14 1.362(6) . ?
C15 C16 1.414(6) . ?
N4 C23 1.334(5) . ?
N4 C24 1.349(5) . ?
N4 Co1 2.050(3) 2_345 ?
N3 C18 1.355(5) . ?
N3 C19 1.444(5) . ?
C16 C17 1.367(6) . ?
C16 C18 1.501(6) . ?
C13 C8 1.367(6) . ?
C13 C12 1.441(6) . ?
C12 C14 1.401(6) . ?
C21 C24 1.368(6) . ?
C23 C22 1.377(5) . ?
C7 O1 1.202(5) . ?
C7 C8 1.509(6) . ?
C10 C9 1.367(6) . ?
C8 C9 1.414(6) . ?

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
O10 Co1 O5 101.42(11) . 1_545 ?
O10 Co1 N4 104.70(12) . 2_355 ?
O5 Co1 N4 123.96(12) 1_545 2_355 ?
O10 Co1 N6 107.13(11) . . ?
O5 Co1 N6 105.63(11) 1_545 . ?
N4 Co1 N6 112.41(11) 2_355 . ?
O7 Co2 N1 103.31(12) 1_655 . ?
O7 Co2 O4 100.92(11) 1_655 1_565 ?
N1 Co2 O4 153.17(11) . 1_565 ?
O7 Co2 N5 94.56(11) 1_655 . ?
N1 Co2 N5 96.93(11) . . ?
O4 Co2 N5 92.46(11) 1_565 . ?
O7 Co2 O3 161.01(11) 1_655 1_565 ?
N1 Co2 O3 95.36(11) . 1_565 ?
O4 Co2 O3 60.09(9) 1_565 1_565 ?
N5 Co2 O3 86.52(11) . 1_565 ?
O7 Co2 O1W 82.12(12) 1_655 . ?
N1 Co2 O1W 90.66(13) . . ?
O4 Co2 O1W 81.36(12) 1_565 . ?
N5 Co2 O1W 172.25(12) . . ?
O3 Co2 O1W 94.35(11) 1_565 . ?
C29 O3 Co2 87.2(2) . 1_545 ?
C40 C34 C35 120.5(3) . . ?
C40 C34 N6 120.0(3) . . ?
C35 C34 N6 119.4(3) . . ?
O3 C29 O4 119.1(3) . . ?
O3 C29 C28 121.7(3) . . ?
O4 C29 C28 119.2(3) . . ?
C25 O7 Co2 140.4(2) . 1_455 ?
C38 C36 C35 120.0(3) . . ?
C38 C36 C37 120.2(3) . . ?
C35 C36 C37 119.8(3) . . ?
C29 O4 Co2 93.5(2) . 1_545 ?
C27 C28 C30 119.6(3) . . ?
C27 C28 C29 119.8(3) . . ?
C30 C28 C29 120.6(3) . . ?
C27 C26 C32 118.9(3) . . ?
C27 C26 N5 118.9(3) . . ?
C32 C26 N5 121.9(3) . . ?
C26 N5 Co2 112.8(2) . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 C33 119.9(3) . . ?
C30 C31 C33 120.2(3) . . ?
C31 C30 C28 119.9(3) . . ?
C28 C27 C26 120.9(3) . . ?
O6 C37 O5 121.0(3) . . ?
O6 C37 C36 120.2(3) . . ?
O5 C37 C36 118.8(3) . . ?
O8 C25 O7 125.6(3) . . ?
O8 C25 C39 119.0(3) . . ?
O7 C25 C39 115.3(3) . . ?
C34 N6 Co1 109.7(2) . . ?
C34 C35 C36 119.2(3) . . ?
C37 O5 Co1 101.7(2) . 1_565 ?
C7 N2 C6 120.5(4) . . ?
C33 O10 Co1 127.0(3) . . ?
C39 C40 C34 119.9(3) . . ?
C36 C38 C39 120.2(3) . . ?
C1 N1 C5 116.9(3) . . ?
C1 N1 Co2 121.5(3) . . ?
C5 N1 Co2 120.1(2) . . ?
C3 C4 C5 119.7(4) . . ?
C21 C20 C22 116.3(4) . . ?
C21 C20 C19 121.4(4) . . ?
C22 C20 C19 122.4(4) . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 C6 119.4(4) . . ?
C2 C3 C6 122.6(4) . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 C25 120.2(3) . . ?
C38 C39 C25 119.7(3) . . ?
N1 C1 C2 123.0(4) . . ?
C12 C11 C17 118.9(4) . . ?
C12 C11 C10 119.4(4) . . ?
C17 C11 C10 121.7(4) . . ?
C14 C15 C16 120.7(4) . . ?
O9 C33 O10 125.2(3) . . ?
O9 C33 C31 119.9(3) . . ?
O10 C33 C31 114.9(3) . . ?
C31 C32 C26 120.9(3) . . ?
C23 N4 C24 116.9(3) . . ?
C23 N4 Co1 122.9(3) . 2_345 ?
C24 N4 Co1 120.2(3) . 2_345 ?
N2 C6 C3 115.6(4) . . ?
C18 N3 C19 123.1(4) . . ?
N1 C5 C4 123.0(3) . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 C18 123.5(4) . . ?
C15 C16 C18 116.8(4) . . ?
C8 C13 C12 121.2(4) . . ?
C14 C12 C11 119.8(4) . . ?
C14 C12 C13 122.0(4) . . ?
C11 C12 C13 118.3(4) . . ?
C24 C21 C20 121.0(4) . . ?
N4 C23 C22 123.1(4) . . ?
C3 C2 C1 119.3(4) . . ?
O1 C7 N2 120.4(5) . . ?
O1 C7 C8 121.0(5) . . ?
N2 C7 C8 118.6(4) . . ?
C16 C17 C11 120.7(4) . . ?
C9 C10 C11 120.8(4) . . ?
C13 C8 C9 119.7(4) . . ?
C13 C8 C7 124.5(4) . . ?
C9 C8 C7 115.8(4) . . ?
N4 C24 C21 122.5(4) . . ?
C10 C9 C8 120.7(4) . . ?
C23 C22 C20 120.2(4) . . ?
N3 C19 C20 115.8(3) . . ?
O2 C18 N3 122.0(4) . . ?
O2 C18 C16 120.3(4) . . ?
N3 C18 C16 117.7(4) . . ?
C15 C14 C12 120.2(4) . . ?

_refine_diff_density_max         2.101
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.093

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1943488'
loop_
_audit_author_name
_audit_author_address
Lu 'BoHai Univercity'
_audit_update_record             
;
2020-09-20 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 Co N4 O8'
_chemical_formula_weight         705.57

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.6410(10)
_cell_length_b                   14.1440(17)
_cell_length_c                   17.121(2)
_cell_angle_alpha                82.368(3)
_cell_angle_beta                 76.967(3)
_cell_angle_gamma                73.737(3)
_cell_volume                     1951.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2411
_cell_measurement_theta_min      1.224
_cell_measurement_theta_max      26.883

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             730
_exptl_transmission_factor_min   0.953
_exptl_transmission_factor_max   0.953
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.490
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.953
_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      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13013
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.224
_diffrn_reflns_theta_max         26.883
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8359
_reflns_number_gt                5207
_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.
 
 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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0925P)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_number_reflns         8359
_refine_ls_number_parameters     435
_refine_ls_number_restraints     470
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.942
_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
Co2 Co 0.000000 0.500000 1.000000 0.03136(17) Uani 1 2 d S . P . .
Co1 Co 0.500000 0.000000 0.500000 0.03052(17) Uani 1 2 d S . P . .
O17 O 0.4678(3) 0.09400(15) 0.59031(12) 0.0376(5) Uani 1 1 d . . . . .
O22 O 0.1375(3) 0.40955(15) 0.90676(12) 0.0394(5) Uani 1 1 d . . . . .
O16 O 0.6706(3) -0.10727(15) 0.55575(12) 0.0383(5) Uani 1 1 d . . . . .
H16A H 0.637960 -0.166759 0.578937 0.058 Uiso 1 1 d R U . . .
H16B H 0.690819 -0.088044 0.603615 0.058 Uiso 1 1 d R U . . .
O24 O 0.1164(3) 0.61116(15) 0.94727(12) 0.0395(5) Uani 1 1 d D . . . .
H24A H 0.173850 0.582509 0.897777 0.059 Uiso 1 1 d DR U . . .
H24B H 0.054420 0.666159 0.919817 0.059 Uiso 1 1 d DR U . . .
O19 O 0.6288(3) 0.00872(17) 0.67411(14) 0.0502(6) Uani 1 1 d . . . . .
O21 O 0.2895(3) 0.50098(17) 0.82640(14) 0.0524(6) Uani 1 1 d . . . . .
O7 O 1.0332(3) 0.23489(19) 0.14225(14) 0.0561(7) Uani 1 1 d . . . . .
N25 N -0.1976(3) 0.5600(2) 0.93440(15) 0.0411(7) Uani 1 1 d . . . . .
N13 N 0.7025(3) 0.0581(2) 0.43278(15) 0.0393(6) Uani 1 1 d . . . . .
O34 O -0.4244(4) 0.74512(19) 0.64938(15) 0.0612(8) Uani 1 1 d . . . . .
N8 N 1.1820(3) 0.1485(2) 0.23163(15) 0.0432(7) Uani 1 1 d . . . . .
H8 H 1.266402 0.101793 0.239846 0.052 Uiso 1 1 calc R U . . .
C4B C 0.4705(7) 0.1710(5) 0.7055(3) 0.0332(5) Uani 0.649(8) 1 d G . P A 1
C2A C 0.3022(7) 0.2141(7) 0.7168(5) 0.0427(17) Uani 0.649(8) 1 d G . P A 1
H2A H 0.235997 0.187993 0.694394 0.051 Uiso 0.649(8) 1 calc R U P A 1
C1A C 0.2328(5) 0.2962(7) 0.7614(5) 0.048(2) Uani 0.649(8) 1 d G . P A 1
H1A H 0.120197 0.325028 0.768954 0.058 Uiso 0.649(8) 1 calc R U P A 1
C4A C 0.3317(5) 0.3352(5) 0.7949(4) 0.0332(5) Uani 0.649(8) 1 d G . P A 1
C6B C 0.5000(5) 0.2921(4) 0.7836(3) 0.0331(8) Uani 0.649(8) 1 d G . P A 1
C5B C 0.5694(5) 0.2100(4) 0.7390(2) 0.0331(8) Uani 0.649(8) 1 d G . P A 1
C10B C 0.7377(6) 0.1670(4) 0.7277(3) 0.0543(19) Uani 0.649(8) 1 d G . P A 1
H10B H 0.784155 0.112026 0.697851 0.065 Uiso 0.649(8) 1 calc R U P A 1
C9B C 0.8367(5) 0.2060(5) 0.7612(4) 0.084(2) Uani 0.649(8) 1 d G . P A 1
H9B H 0.949280 0.177153 0.753663 0.101 Uiso 0.649(8) 1 calc R U P A 1
C8B C 0.7673(6) 0.2881(5) 0.8059(4) 0.084(2) Uani 0.649(8) 1 d G . P A 1
H8B H 0.833485 0.314188 0.828224 0.101 Uiso 0.649(8) 1 calc R U P A 1
C7B C 0.5990(6) 0.3312(4) 0.8171(3) 0.060(2) Uani 0.649(8) 1 d G . P A 1
H7B H 0.552567 0.386096 0.846974 0.072 Uiso 0.649(8) 1 calc R U P A 1
N32 N -0.5784(4) 0.6567(2) 0.73401(16) 0.0468(7) Uani 1 1 d . . . . .
H32 H -0.630087 0.611554 0.739756 0.056 Uiso 1 1 calc R U . . .
C18 C 0.5274(4) 0.0838(2) 0.65278(17) 0.0337(7) Uani 1 1 d . . . . .
C20 C 0.2465(4) 0.4222(2) 0.84647(17) 0.0349(7) Uani 1 1 d . . . . .
C10 C 0.9492(4) 0.1456(2) 0.34560(18) 0.0376(7) Uani 1 1 d . . . . .
C9 C 1.0742(4) 0.1996(3) 0.29961(19) 0.0414(8) Uani 1 1 d . . . . .
H9A H 1.016690 0.264768 0.280508 0.050 Uiso 1 1 calc R U . . .
H9C H 1.140245 0.207923 0.335812 0.050 Uiso 1 1 calc R U . . .
C6 C 1.1553(4) 0.1712(2) 0.15681(19) 0.0417(8) Uani 1 1 d . . . . .
C28 C -0.4473(4) 0.6513(2) 0.84872(18) 0.0369(7) Uani 1 1 d . . . . .
C5 C 1.4985(4) -0.0224(2) 0.03964(18) 0.0468(9) Uani 1 1 d . . . . .
C3 C 1.2788(4) 0.1176(3) 0.09097(19) 0.0446(8) Uani 1 1 d . . . . .
C26 C -0.1677(5) 0.5706(3) 0.8538(2) 0.0538(10) Uani 1 1 d . . . . .
H26 H -0.060489 0.547187 0.826033 0.065 Uiso 1 1 calc R U . . .
C31 C -0.5804(4) 0.7050(3) 0.80376(19) 0.0433(8) Uani 1 1 d . . . . .
H31A H -0.686264 0.710867 0.839803 0.052 Uiso 1 1 calc R U . . .
H31B H -0.568475 0.771206 0.786652 0.052 Uiso 1 1 calc R U . . .
C4 C 1.3858(4) 0.0278(3) 0.1038(2) 0.0513(9) Uani 1 1 d . . . . .
H4 H 1.384294 -0.000820 0.155997 0.062 Uiso 1 1 calc R U . . .
C33 C -0.4984(5) 0.6802(3) 0.6611(2) 0.0473(9) Uani 1 1 d . . . . .
C35 C -0.4987(5) 0.6235(3) 0.5930(2) 0.0550(10) Uani 1 1 d . . . . .
C2 C 1.2821(5) 0.1605(3) 0.0114(2) 0.0593(11) Uani 1 1 d . . . . .
H2 H 1.208243 0.220700 0.001737 0.071 Uiso 1 1 calc R U . . .
C12 C 0.7382(5) 0.0655(3) 0.3529(2) 0.0527(10) Uani 1 1 d . . . . .
H12 H 0.677772 0.041103 0.325621 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8594(5) 0.1072(3) 0.3081(2) 0.0536(10) Uani 1 1 d . . . . .
H11 H 0.880047 0.109256 0.252299 0.064 Uiso 1 1 calc R U . . .
C27 C -0.2881(5) 0.6144(3) 0.8104(2) 0.0558(10) Uani 1 1 d . . . . .
H27 H -0.261407 0.619040 0.754557 0.067 Uiso 1 1 calc R U . . .
C39 C -0.5232(6) 0.5306(3) 0.6049(2) 0.0655(12) Uani 1 1 d . . . . .
H39 H -0.544861 0.502039 0.656977 0.079 Uiso 1 1 calc R U . . .
C1 C 1.3911(5) 0.1153(3) -0.0508(2) 0.0677(12) Uani 1 1 d . . . . .
H1 H 1.393471 0.146205 -0.102336 0.081 Uiso 1 1 calc R U . . .
C15 C 0.9175(5) 0.1355(3) 0.4274(2) 0.0650(12) Uani 1 1 d . . . . .
H15 H 0.977997 0.158469 0.455749 0.078 Uiso 1 1 calc R U . . .
C38 C -0.5161(6) 0.4780(3) 0.5396(2) 0.0645(12) Uani 1 1 d . . . . .
C36 C -0.4672(6) 0.6671(3) 0.5140(2) 0.0746(14) Uani 1 1 d . . . . .
H36 H -0.450844 0.730227 0.505795 0.090 Uiso 1 1 calc R U . . .
C14 C 0.7955(5) 0.0912(3) 0.4687(2) 0.0660(13) Uani 1 1 d . . . . .
H14 H 0.778021 0.084336 0.524578 0.079 Uiso 1 1 calc R U . . .
C30 C -0.3529(5) 0.5902(4) 0.9707(2) 0.0721(14) Uani 1 1 d . . . . .
H30 H -0.378470 0.579470 1.026345 0.086 Uiso 1 1 calc R U . . .
C37 C -0.4607(7) 0.6183(3) 0.4503(2) 0.0855(17) Uani 1 1 d . . . . .
H37 H -0.440521 0.648594 0.398727 0.103 Uiso 1 1 calc R U . . .
C29 C -0.4798(5) 0.6368(4) 0.9309(2) 0.0712(13) Uani 1 1 d . . . . .
H29 H -0.586557 0.658136 0.959825 0.085 Uiso 1 1 calc R U . . .
C3A C 0.4635(13) 0.1725(9) 0.7049(6) 0.0332(5) Uani 0.351(8) 1 d G . P A 2
C1B C 0.2956(13) 0.2021(12) 0.7357(8) 0.049(4) Uani 0.351(8) 1 d G . P A 2
H1B H 0.225798 0.168051 0.725011 0.059 Uiso 0.351(8) 1 calc R U P A 2
C2B C 0.2319(10) 0.2825(12) 0.7825(8) 0.031(3) Uani 0.351(8) 1 d G . P A 2
H2B H 0.119593 0.302327 0.803118 0.038 Uiso 0.351(8) 1 calc R U P A 2
C3B C 0.3362(9) 0.3334(9) 0.7985(6) 0.0332(5) Uani 0.351(8) 1 d G . P A 2
C6A C 0.5042(9) 0.3039(7) 0.7677(5) 0.0331(8) Uani 0.351(8) 1 d G . P A 2
C5A C 0.5678(10) 0.2234(7) 0.7209(5) 0.0331(8) Uani 0.351(8) 1 d G . P A 2
C7A C 0.7357(11) 0.1939(7) 0.6901(6) 0.066(4) Uani 0.351(8) 1 d G . P A 2
H7A H 0.778291 0.140029 0.658786 0.080 Uiso 0.351(8) 1 calc R U P A 2
C10A C 0.8400(9) 0.2447(8) 0.7061(8) 0.084(2) Uani 0.351(8) 1 d G . P A 2
H10A H 0.952367 0.224960 0.685478 0.101 Uiso 0.351(8) 1 calc R U P A 2
C9A C 0.7764(11) 0.3252(8) 0.7529(8) 0.084(2) Uani 0.351(8) 1 d G . P A 2
H9AA H 0.846168 0.359236 0.763585 0.101 Uiso 0.351(8) 1 calc R U P A 2
C8A C 0.6085(11) 0.3548(7) 0.7837(6) 0.050(3) Uani 0.351(8) 1 d G . P A 2
H8A H 0.565893 0.408582 0.815000 0.060 Uiso 0.351(8) 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
Co2 O24 2.097(2) . ?
Co2 O24 2.097(2) 2_567 ?
Co2 O22 2.105(2) 2_567 ?
Co2 O22 2.105(2) . ?
Co2 N25 2.167(3) 2_567 ?
Co2 N25 2.167(3) . ?
Co1 O17 2.093(2) 2_656 ?
Co1 O17 2.093(2) . ?
Co1 O16 2.094(2) 2_656 ?
Co1 O16 2.094(2) . ?
Co1 N13 2.169(3) 2_656 ?
Co1 N13 2.169(3) . ?
O17 C18 1.263(3) . ?
O22 C20 1.262(3) . ?
O16 H16A 0.9689 . ?
O16 H16B 0.9625 . ?
O24 H24A 0.9578 . ?
O24 H24B 0.9465 . ?
O19 C18 1.245(4) . ?
O21 C20 1.253(4) . ?
O7 C6 1.230(4) . ?
N25 C30 1.320(5) . ?
N25 C26 1.342(4) . ?
N13 C14 1.325(4) . ?
N13 C12 1.329(4) . ?
O34 C33 1.230(4) . ?
N8 C6 1.334(4) . ?
N8 C9 1.450(4) . ?
N8 H8 0.8600 . ?
C4B C2A 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C18 1.528(7) . ?
C2A C1A 1.3900 . ?
C2A H2A 0.9300 . ?
C1A C4A 1.3900 . ?
C1A H1A 0.9300 . ?
C4A C6B 1.3900 . ?
C4A C20 1.524(7) . ?
C6B C5B 1.3900 . ?
C6B C7B 1.3900 . ?
C5B C10B 1.3900 . ?
C10B C9B 1.3900 . ?
C10B H10B 0.9300 . ?
C9B C8B 1.3900 . ?
C9B H9B 0.9300 . ?
C8B C7B 1.3900 . ?
C8B H8B 0.9300 . ?
C7B H7B 0.9300 . ?
N32 C33 1.333(4) . ?
N32 C31 1.447(4) . ?
N32 H32 0.8600 . ?
C18 C3A 1.537(13) . ?
C20 C3B 1.514(12) . ?
C10 C15 1.362(4) . ?
C10 C11 1.365(4) . ?
C10 C9 1.512(4) . ?
C9 H9A 0.9700 . ?
C9 H9C 0.9700 . ?
C6 C3 1.489(5) . ?
C28 C27 1.370(5) . ?
C28 C29 1.371(5) . ?
C28 C31 1.499(4) . ?
C5 C1 1.409(5) 2_855 ?
C5 C4 1.413(5) . ?
C5 C5 1.418(6) 2_855 ?
C3 C4 1.369(5) . ?
C3 C2 1.414(4) . ?
C26 C27 1.372(5) . ?
C26 H26 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C4 H4 0.9300 . ?
C33 C35 1.503(5) . ?
C35 C39 1.370(5) . ?
C35 C36 1.410(5) . ?
C2 C1 1.349(5) . ?
C2 H2 0.9300 . ?
C12 C11 1.377(5) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C27 H27 0.9300 . ?
C39 C38 1.404(5) . ?
C39 H39 0.9300 . ?
C1 H1 0.9300 . ?
C15 C14 1.386(5) . ?
C15 H15 0.9300 . ?
C38 C37 1.415(5) 2_466 ?
C38 C38 1.416(6) 2_466 ?
C36 C37 1.349(5) . ?
C36 H36 0.9300 . ?
C14 H14 0.9300 . ?
C30 C29 1.383(5) . ?
C30 H30 0.9300 . ?
C37 H37 0.9300 . ?
C29 H29 0.9300 . ?
C3A C1B 1.3900 . ?
C3A C5A 1.3900 . ?
C1B C2B 1.3900 . ?
C1B H1B 0.9300 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9300 . ?
C3B C6A 1.3900 . ?
C6A C5A 1.3900 . ?
C6A C8A 1.3900 . ?
C5A C7A 1.3900 . ?
C7A C10A 1.3900 . ?
C7A H7A 0.9300 . ?
C10A C9A 1.3900 . ?
C10A H10A 0.9300 . ?
C9A C8A 1.3900 . ?
C9A H9AA 0.9300 . ?
C8A H8A 0.9300 . ?

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
O24 Co2 O24 180.00(10) . 2_567 ?
O24 Co2 O22 90.05(8) . 2_567 ?
O24 Co2 O22 89.95(8) 2_567 2_567 ?
O24 Co2 O22 89.95(8) . . ?
O24 Co2 O22 90.05(8) 2_567 . ?
O22 Co2 O22 180.00(14) 2_567 . ?
O24 Co2 N25 88.40(9) . 2_567 ?
O24 Co2 N25 91.60(9) 2_567 2_567 ?
O22 Co2 N25 91.28(9) 2_567 2_567 ?
O22 Co2 N25 88.72(9) . 2_567 ?
O24 Co2 N25 91.60(9) . . ?
O24 Co2 N25 88.40(9) 2_567 . ?
O22 Co2 N25 88.72(9) 2_567 . ?
O22 Co2 N25 91.28(9) . . ?
N25 Co2 N25 180.0 2_567 . ?
O17 Co1 O17 180.0 2_656 . ?
O17 Co1 O16 89.65(8) 2_656 2_656 ?
O17 Co1 O16 90.35(8) . 2_656 ?
O17 Co1 O16 90.35(8) 2_656 . ?
O17 Co1 O16 89.65(8) . . ?
O16 Co1 O16 180.0 2_656 . ?
O17 Co1 N13 89.23(9) 2_656 2_656 ?
O17 Co1 N13 90.77(9) . 2_656 ?
O16 Co1 N13 87.97(9) 2_656 2_656 ?
O16 Co1 N13 92.02(9) . 2_656 ?
O17 Co1 N13 90.77(9) 2_656 . ?
O17 Co1 N13 89.23(9) . . ?
O16 Co1 N13 92.03(9) 2_656 . ?
O16 Co1 N13 87.98(9) . . ?
N13 Co1 N13 180.0 2_656 . ?
C18 O17 Co1 132.7(2) . . ?
C20 O22 Co2 132.1(2) . . ?
Co1 O16 H16A 116.2 . . ?
Co1 O16 H16B 114.8 . . ?
H16A O16 H16B 98.0 . . ?
Co2 O24 H24A 98.9 . . ?
Co2 O24 H24B 117.1 . . ?
H24A O24 H24B 91.7 . . ?
C30 N25 C26 116.1(3) . . ?
C30 N25 Co2 122.5(2) . . ?
C26 N25 Co2 121.4(2) . . ?
C14 N13 C12 115.6(3) . . ?
C14 N13 Co1 122.1(2) . . ?
C12 N13 Co1 122.3(2) . . ?
C6 N8 C9 122.5(3) . . ?
C6 N8 H8 118.8 . . ?
C9 N8 H8 118.8 . . ?
C2A C4B C5B 120.0 . . ?
C2A C4B C18 113.3(3) . . ?
C5B C4B C18 126.6(3) . . ?
C4B C2A C1A 120.0 . . ?
C4B C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C1A C4A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C4A C1A H1A 120.0 . . ?
C6B C4A C1A 120.0 . . ?
C6B C4A C20 122.7(3) . . ?
C1A C4A C20 117.2(3) . . ?
C4A C6B C5B 120.0 . . ?
C4A C6B C7B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C10B C5B C6B 120.0 . . ?
C10B C5B C4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C5B C10B C9B 120.0 . . ?
C5B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C33 N32 C31 121.7(3) . . ?
C33 N32 H32 119.2 . . ?
C31 N32 H32 119.2 . . ?
O19 C18 O17 125.0(3) . . ?
O19 C18 C4B 117.9(3) . . ?
O17 C18 C4B 117.0(3) . . ?
O19 C18 C3A 119.8(5) . . ?
O17 C18 C3A 115.1(5) . . ?
O21 C20 O22 124.5(3) . . ?
O21 C20 C3B 118.7(5) . . ?
O22 C20 C3B 116.7(5) . . ?
O21 C20 C4A 118.0(3) . . ?
O22 C20 C4A 117.4(3) . . ?
C15 C10 C11 116.5(3) . . ?
C15 C10 C9 121.1(3) . . ?
C11 C10 C9 122.3(3) . . ?
N8 C9 C10 113.1(3) . . ?
N8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N8 C9 H9C 109.0 . . ?
C10 C9 H9C 109.0 . . ?
H9A C9 H9C 107.8 . . ?
O7 C6 N8 121.3(3) . . ?
O7 C6 C3 120.8(3) . . ?
N8 C6 C3 117.9(3) . . ?
C27 C28 C29 116.6(3) . . ?
C27 C28 C31 122.2(3) . . ?
C29 C28 C31 121.2(3) . . ?
C1 C5 C4 123.0(3) 2_855 . ?
C1 C5 C5 118.2(4) 2_855 2_855 ?
C4 C5 C5 118.8(4) . 2_855 ?
C4 C3 C2 118.8(3) . . ?
C4 C3 C6 123.1(3) . . ?
C2 C3 C6 118.1(3) . . ?
N25 C26 C27 123.0(3) . . ?
N25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
N32 C31 C28 113.4(3) . . ?
N32 C31 H31A 108.9 . . ?
C28 C31 H31A 108.9 . . ?
N32 C31 H31B 108.9 . . ?
C28 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
O34 C33 N32 121.8(3) . . ?
O34 C33 C35 120.5(3) . . ?
N32 C33 C35 117.7(3) . . ?
C39 C35 C36 119.5(3) . . ?
C39 C35 C33 122.4(3) . . ?
C36 C35 C33 118.1(3) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
N13 C12 C11 124.0(3) . . ?
N13 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C35 C39 C38 120.9(3) . . ?
C35 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C2 C1 C5 121.7(3) . 2_855 ?
C2 C1 H1 119.1 . . ?
C5 C1 H1 119.1 2_855 . ?
C10 C15 C14 120.3(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C39 C38 C37 122.4(3) . 2_466 ?
C39 C38 C38 119.4(4) . 2_466 ?
C37 C38 C38 118.2(4) 2_466 2_466 ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
N13 C14 C15 123.4(3) . . ?
N13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
N25 C30 C29 123.9(3) . . ?
N25 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
C36 C37 C38 121.2(3) . 2_466 ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 2_466 . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C1B C3A C5A 120.0 . . ?
C1B C3A C18 117.9(5) . . ?
C5A C3A C18 122.0(5) . . ?
C3A C1B C2B 120.0 . . ?
C3A C1B H1B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C3B C6A 120.0 . . ?
C2B C3B C20 113.3(6) . . ?
C6A C3B C20 126.6(6) . . ?
C3B C6A C5A 120.0 . . ?
C3B C6A C8A 120.0 . . ?
C5A C6A C8A 120.0 . . ?
C7A C5A C6A 120.0 . . ?
C7A C5A C3A 120.0 . . ?
C6A C5A C3A 120.0 . . ?
C10A C7A C5A 120.0 . . ?
C10A C7A H7A 120.0 . . ?
C5A C7A H7A 120.0 . . ?
C7A C10A C9A 120.0 . . ?
C7A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9AA 120.0 . . ?
C10A C9A H9AA 120.0 . . ?
C9A C8A C6A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C6A C8A H8A 120.0 . . ?

_refine_diff_density_max         0.906
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.072



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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1916794'
loop_
_audit_author_name
_audit_author_address
Lu 'BoHai Univercity'
_audit_update_record             
;
2020-09-20 deposited with the CCDC.	2021-04-22 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            'C64 H52 Co2 N10 O19'
_chemical_formula_weight         1383.01

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.9385(19)
_cell_length_b                   15.954(2)
_cell_length_c                   16.193(2)
_cell_angle_alpha                113.997(3)
_cell_angle_beta                 101.122(3)
_cell_angle_gamma                92.400(3)
_cell_volume                     2969.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1496
_cell_measurement_theta_min      1.410
_cell_measurement_theta_max      25.093

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   0.887
_exptl_transmission_factor_max   0.932
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.932
_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      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17191
_diffrn_reflns_av_unetI/netI     0.1345
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.410
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_full        25.093
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10507
_reflns_number_gt                5401
_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)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10507
_refine_ls_number_parameters     872
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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 0.19479(6) 0.46081(5) -0.04699(5) 0.0290(2) Uani 1 1 d . . . . .
Co2 Co 0.25118(6) 0.04303(5) -1.43638(5) 0.0347(2) Uani 1 1 d . . . . .
C43 C -0.1640(4) 0.1228(3) -0.2911(3) 0.0330(13) Uani 1 1 d . . . . .
O1 O 0.3147(3) 0.0577(3) 0.0059(3) 0.0514(11) Uani 1 1 d . . . . .
O11 O 0.0905(3) 0.3391(2) -0.1710(2) 0.0423(10) Uani 1 1 d . . . . .
O6 O 0.7288(3) 0.4336(2) -1.0764(2) 0.0408(10) Uani 1 1 d . . . . .
O12 O 0.0595(3) 0.3826(2) -0.0321(2) 0.0375(9) Uani 1 1 d . . . . .
N5 N 0.1790(4) 0.1496(3) -1.4539(3) 0.0353(12) Uani 1 1 d . . . . .
N9 N 0.2961(3) 0.3691(3) -0.0199(3) 0.0329(11) Uani 1 1 d . . . . .
O7 O 0.8368(4) 0.4612(3) -1.1565(3) 0.0636(13) Uani 1 1 d . . . . .
O3 O -0.0450(3) 0.1456(3) -0.9875(3) 0.0543(12) Uani 1 1 d . . . . .
O4 O 0.4009(3) 0.0950(2) -1.3874(2) 0.0407(10) Uani 1 1 d . . . . .
N1 N 0.2751(4) 0.4807(3) -0.1431(3) 0.0318(11) Uani 1 1 d . . . . .
C30 C 0.7299(5) 0.3091(3) -1.3190(3) 0.0373(14) Uani 1 1 d . . . . .
H30A H 0.7922 0.3391 -1.3206 0.045 Uiso 1 1 calc R U . . .
N10 N 0.4600(4) 0.0824(3) -0.0411(3) 0.0399(12) Uani 1 1 d D . . . .
C40 C 0.0357(4) 0.3294(3) -0.1182(4) 0.0339(14) Uani 1 1 d . . . . .
O15 O -0.2752(3) 0.0083(3) -0.4282(3) 0.0567(12) Uani 1 1 d . . . . .
N4 N 0.1850(4) 0.0279(3) -1.3364(3) 0.0342(11) Uani 1 1 d . . . . .
C50 C 0.4201(4) 0.2426(3) 0.0168(4) 0.0343(14) Uani 1 1 d . . . . .
O5 O 0.3808(3) 0.2237(3) -1.2705(3) 0.0591(13) Uani 1 1 d . . . . .
C32 C 0.5807(4) 0.1885(3) -1.3996(3) 0.0332(13) Uani 1 1 d . . . . .
H32A H 0.5463 0.1365 -1.4525 0.040 Uiso 1 1 calc R U . . .
O16 O -0.1302(4) 0.0672(3) -0.4428(3) 0.0633(14) Uani 1 1 d . . . . .
O2W O 0.9750(3) 0.4482(3) -1.2603(3) 0.0649(13) Uani 1 1 d . . . . .
H2WA H 0.9552 0.4576 -1.3087 0.078 Uiso 1 1 d R U . . .
H2WB H 1.0178 0.4081 -1.2718 0.078 Uiso 1 1 d R U . . .
C13 C 0.1228(5) 0.1959(4) -0.8776(4) 0.0387(15) Uani 1 1 d . . . . .
N6 N 0.0604(4) 0.4580(3) -1.4179(3) 0.0404(12) Uani 1 1 d . . . . .
C47 C -0.1246(4) 0.2459(3) -0.1041(3) 0.0307(13) Uani 1 1 d . . . . .
H47A H -0.1138 0.2869 -0.0418 0.037 Uiso 1 1 calc R U . . .
O13 O -0.2787(4) 0.2311(3) -0.0151(3) 0.0615(13) Uani 1 1 d . . . . .
N3 N 0.0937(4) 0.0716(4) -1.0309(3) 0.0438(13) Uani 1 1 d . . . . .
N7 N 0.7164(4) 0.2043(4) -1.4817(3) 0.0490(13) Uani 1 1 d . . . . .
C61 C 0.2507(5) -0.3349(4) -0.3438(3) 0.0371(14) Uani 1 1 d . . . . .
H61A H 0.2822 -0.3549 -0.3943 0.045 Uiso 1 1 calc R U . . .
C46 C -0.1896(5) 0.0619(4) -0.3933(4) 0.0416(15) Uani 1 1 d . . . . .
C28 C 0.6939(5) 0.3391(3) -1.2381(4) 0.0340(14) Uani 1 1 d . . . . .
O10 O 0.1917(3) 0.4852(3) -1.4811(3) 0.0554(12) Uani 1 1 d . . . . .
C35 C 0.0773(5) 0.2909(3) -1.4823(4) 0.0359(14) Uani 1 1 d . . . . .
C10 C 0.2575(5) 0.3167(4) -0.7068(4) 0.0341(14) Uani 1 1 d . . . . .
C45 C -0.2081(5) 0.1755(3) -0.1451(4) 0.0348(14) Uani 1 1 d . . . . .
C27 C 0.5972(5) 0.2958(3) -1.2406(3) 0.0346(14) Uani 1 1 d . . . . .
H27A H 0.5700 0.3168 -1.1876 0.041 Uiso 1 1 calc R U . . .
C41 C -0.0568(4) 0.2545(3) -0.1576(3) 0.0278(12) Uani 1 1 d . . . . .
C55 C 0.3420(4) -0.0642(4) -0.1304(4) 0.0339(13) Uani 1 1 d . . . . .
C24 C 0.1560(5) 0.0945(4) -1.1829(4) 0.0415(15) Uani 1 1 d . . . . .
H24A H 0.1695 0.1451 -1.1253 0.050 Uiso 1 1 calc R U . . .
O3W O 0.4508(4) 0.0336(3) -0.6307(3) 0.0951(18) Uani 1 1 d . . . . .
H3WA H 0.4969 0.0003 -0.6208 0.114 Uiso 1 1 d R U . . .
H3WB H 0.4779 0.0899 -0.5992 0.114 Uiso 1 1 d R U . . .
O9 O 0.6768(4) 0.1279(3) -1.5453(3) 0.0637(13) Uani 1 1 d . . . . .
C31 C 0.6739(4) 0.2355(4) -1.3968(4) 0.0373(14) Uani 1 1 d . . . . .
O8 O 0.7868(4) 0.2537(3) -1.4850(3) 0.0733(15) Uani 1 1 d . . . . .
C49 C 0.3489(5) 0.2848(4) 0.0699(4) 0.0407(15) Uani 1 1 d . . . . .
H49A H 0.3409 0.2714 0.1192 0.049 Uiso 1 1 calc R U . . .
C62 C 0.2834(4) -0.2433(4) -0.2731(4) 0.0339(14) Uani 1 1 d . . . . .
N8 N -0.2824(4) 0.1674(4) -0.0893(4) 0.0526(14) Uani 1 1 d . . . . .
C1 C 0.2751(5) 0.4138(4) -0.2259(3) 0.0413(15) Uani 1 1 d . . . . .
H1A H 0.2334 0.3574 -0.2447 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7583(5) 0.4180(4) -1.1510(4) 0.0416(15) Uani 1 1 d . . . . .
C56 C 0.2644(4) -0.1228(4) -0.1263(4) 0.0372(14) Uani 1 1 d . . . . .
H56A H 0.2314 -0.1023 -0.0766 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3256(5) 0.3757(4) -0.6199(4) 0.0404(15) Uani 1 1 d . . . . .
H9A H 0.3209 0.4388 -0.5946 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5401(4) 0.2215(3) -1.3210(3) 0.0310(13) Uani 1 1 d . . . . .
C42 C -0.0777(4) 0.1928(3) -0.2510(3) 0.0346(14) Uani 1 1 d . . . . .
H42A H -0.0328 0.1984 -0.2875 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0912(4) 0.0183(4) -1.1980(4) 0.0353(14) Uani 1 1 d . . . . .
C21 C 0.0744(5) -0.0542(4) -1.2854(4) 0.0489(17) Uani 1 1 d . . . . .
H21A H 0.0306 -0.1083 -1.2996 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1217(5) -0.0465(4) -1.3504(4) 0.0506(17) Uani 1 1 d . . . . .
H22A H 0.1089 -0.0966 -1.4083 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3930(4) 0.5041(4) -0.2624(4) 0.0373(14) Uani 1 1 d . . . . .
C60 C 0.1745(4) -0.3944(4) -0.3399(4) 0.0357(14) Uani 1 1 d . . . . .
C64 C 0.3913(5) -0.0940(4) -0.2071(4) 0.0437(15) Uani 1 1 d . . . . .
H64A H 0.4441 -0.0544 -0.2098 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1993(5) 0.1621(4) -0.8319(4) 0.0380(14) Uani 1 1 d . . . . .
H14A H 0.2057 0.0993 -0.8583 0.046 Uiso 1 1 calc R U . . .
C12 C 0.1133(5) 0.2916(4) -0.8375(4) 0.0444(16) Uani 1 1 d . . . . .
H12A H 0.0616 0.3151 -0.8674 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0380(5) 0.0109(4) -1.1255(3) 0.0451(16) Uani 1 1 d . . . . .
H19A H -0.0339 0.0258 -1.1363 0.054 Uiso 1 1 calc R U . . .
H19B H 0.0332 -0.0526 -1.1326 0.054 Uiso 1 1 calc R U . . .
N2 N 0.4159(5) 0.4640(4) -0.4216(3) 0.0513(14) Uani 1 1 d . . . . .
C16 C 0.3456(5) 0.1876(4) -0.6973(4) 0.0429(15) Uani 1 1 d . . . . .
H16A H 0.3540 0.1252 -0.7227 0.051 Uiso 1 1 calc R U . . .
C63 C 0.3606(5) -0.1810(4) -0.2768(4) 0.0414(15) Uani 1 1 d . . . . .
H63A H 0.3913 -0.1995 -0.3278 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1802(5) 0.3495(4) -0.7546(4) 0.0448(16) Uani 1 1 d . . . . .
H11A H 0.1739 0.4124 -0.7297 0.054 Uiso 1 1 calc R U . . .
C54 C 0.3710(5) 0.0300(4) -0.0504(4) 0.0369(14) Uani 1 1 d . . . . .
C18 C 0.0488(5) 0.1358(4) -0.9704(4) 0.0399(15) Uani 1 1 d . . . . .
C59 C 0.1261(5) -0.3630(4) -0.2633(4) 0.0471(16) Uani 1 1 d . . . . .
H59A H 0.0736 -0.4026 -0.2602 0.057 Uiso 1 1 calc R U . . .
O2 O 0.5546(4) 0.3825(3) -0.4518(3) 0.0675(14) Uani 1 1 d . . . . .
C57 C 0.2341(4) -0.2138(4) -0.1966(4) 0.0360(14) Uani 1 1 d . . . . .
C39 C 0.1429(5) 0.5102(4) -1.4187(4) 0.0418(15) Uani 1 1 d . . . . .
C8 C 0.3979(5) 0.3411(4) -0.5729(4) 0.0385(14) Uani 1 1 d . . . . .
C51 C 0.4265(5) 0.2658(4) -0.0547(4) 0.0458(16) Uani 1 1 d . . . . .
H51A H 0.4723 0.2385 -0.0928 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3328(5) 0.4229(4) -0.2853(4) 0.0468(17) Uani 1 1 d . . . . .
H2A H 0.3306 0.3730 -0.3417 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4328(5) 0.1772(4) -1.3247(4) 0.0405(15) Uani 1 1 d . . . . .
C4 C 0.3888(5) 0.5755(4) -0.1792(4) 0.059(2) Uani 1 1 d . . . . .
H4A H 0.4250 0.6338 -0.1617 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2023(5) 0.0987(4) -1.2513(4) 0.0409(15) Uani 1 1 d . . . . .
H23A H 0.2468 0.1519 -1.2383 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3315(5) 0.5610(4) -0.1219(4) 0.0554(18) Uani 1 1 d . . . . .
H5A H 0.3322 0.6101 -0.0653 0.066 Uiso 1 1 calc R U . . .
C44 C -0.2292(4) 0.1142(3) -0.2369(3) 0.0365(14) Uani 1 1 d . . . . .
H44A H -0.2868 0.0676 -0.2619 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2679(5) 0.2204(4) -0.7461(4) 0.0393(15) Uani 1 1 d . . . . .
C48 C 0.2901(5) 0.3470(4) 0.0493(4) 0.0420(15) Uani 1 1 d . . . . .
H48A H 0.2436 0.3748 0.0863 0.050 Uiso 1 1 calc R U . . .
C52 C 0.3666(5) 0.3285(4) -0.0711(4) 0.0460(16) Uani 1 1 d . . . . .
H52A H 0.3745 0.3439 -0.1192 0.055 Uiso 1 1 calc R U . . .
C58 C 0.1553(5) -0.2752(4) -0.1935(4) 0.0436(15) Uani 1 1 d . . . . .
H58A H 0.1226 -0.2562 -0.1436 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4091(5) 0.2462(4) -0.6131(4) 0.0477(16) Uani 1 1 d . . . . .
H17A H 0.4600 0.2232 -0.5821 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4655(6) 0.3978(4) -0.4766(4) 0.0469(16) Uani 1 1 d . . . . .
C34 C 0.0427(5) 0.2460(4) -1.4344(4) 0.0530(18) Uani 1 1 d . . . . .
H34A H -0.0164 0.2625 -1.4096 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4614(5) 0.5183(4) -0.3234(4) 0.0520(17) Uani 1 1 d . . . . .
H6A H 0.4703 0.5834 -0.3109 0.062 Uiso 1 1 calc R U . . .
H6B H 0.5312 0.5015 -0.3075 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2122(5) 0.1922(4) -1.5020(4) 0.0551(18) Uani 1 1 d . . . . .
H37A H 0.2711 0.1738 -1.5264 0.066 Uiso 1 1 calc R U . . .
C38 C 0.0218(5) 0.3673(4) -1.4950(4) 0.0451(16) Uani 1 1 d . . . . .
H38A H 0.0317 0.3696 -1.5519 0.054 Uiso 1 1 calc R U . . .
H38B H -0.0538 0.3532 -1.5015 0.054 Uiso 1 1 calc R U . . .
O14 O -0.3434(5) 0.0950(4) -0.1209(3) 0.105(2) Uani 1 1 d . . . . .
C33 C 0.0941(5) 0.1770(4) -1.4229(4) 0.0468(16) Uani 1 1 d . . . . .
H33A H 0.0672 0.1475 -1.3909 0.056 Uiso 1 1 calc R U . . .
C53 C 0.4873(5) 0.1748(3) 0.0357(4) 0.0397(15) Uani 1 1 d . . . . .
H53A H 0.5617 0.1965 0.0452 0.048 Uiso 1 1 calc R U . . .
H53B H 0.4773 0.1715 0.0921 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1649(5) 0.2611(4) -1.5175(4) 0.0554(19) Uani 1 1 d . . . . .
H36A H 0.1917 0.2880 -1.5517 0.067 Uiso 1 1 calc R U . . .
O1W O 0.0877(3) 0.5498(3) -0.0724(3) 0.0422(11) Uani 1 1 d . . . . .
H1WA H 0.0283 0.5647 -0.0601 0.051 Uiso 1 1 d R U . . .
H3B H 0.159(4) 0.057(3) -1.020(4) 0.040(18) Uiso 1 1 d . . . . .
H2B H 0.343(4) 0.469(3) -0.441(3) 0.035(16) Uiso 1 1 d . . . . .
H10B H 0.508(4) 0.071(5) -0.077(4) 0.10(3) Uiso 1 1 d D . . . .
H1WB H 0.054(5) 0.526(4) -0.128(4) 0.08(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
Co1 O6 2.042(3) 2_664 ?
Co1 N9 2.124(4) . ?
Co1 O1W 2.128(4) . ?
Co1 N1 2.145(4) . ?
Co1 O12 2.214(4) . ?
Co1 O11 2.277(4) . ?
Co2 O4 1.950(4) . ?
Co2 N4 2.061(4) . ?
Co2 N5 2.066(4) . ?
Co2 O15 2.097(4) 2_553 ?
Co2 O16 2.271(4) 2_553 ?
Co2 C46 2.516(6) 2_553 ?
C43 C44 1.370(7) . ?
C43 C42 1.393(7) . ?
C43 C46 1.498(7) . ?
O1 C54 1.229(6) . ?
O11 C40 1.261(6) . ?
O6 C29 1.268(6) . ?
O6 Co1 2.042(3) 2_664 ?
O12 C40 1.268(6) . ?
N5 C33 1.313(6) . ?
N5 C37 1.337(6) . ?
N9 C48 1.319(6) . ?
N9 C52 1.357(6) . ?
O7 C29 1.242(7) . ?
O3 C18 1.223(7) . ?
O4 C25 1.278(6) . ?
N1 C5 1.326(6) . ?
N1 C1 1.332(6) . ?
C30 C31 1.365(7) . ?
C30 C28 1.381(7) . ?
N10 C54 1.341(7) . ?
N10 C53 1.463(6) . ?
C40 C41 1.494(7) . ?
O15 C46 1.250(6) . ?
O15 Co2 2.097(4) 2_553 ?
N4 C22 1.327(7) . ?
N4 C23 1.348(6) . ?
C50 C51 1.366(7) . ?
C50 C49 1.388(7) . ?
C50 C53 1.505(7) . ?
O5 C25 1.230(6) . ?
C32 C31 1.375(7) . ?
C32 C26 1.382(6) . ?
O16 C46 1.236(6) . ?
O16 Co2 2.271(4) 2_553 ?
C13 C14 1.381(7) . ?
C13 C12 1.416(7) . ?
C13 C18 1.514(8) . ?
N6 C39 1.331(7) . ?
N6 C38 1.460(6) . ?
C47 C45 1.373(7) . ?
C47 C41 1.385(6) . ?
O13 N8 1.208(5) . ?
N3 C18 1.342(7) . ?
N3 C19 1.453(7) . ?
N7 O8 1.204(6) . ?
N7 O9 1.238(6) . ?
N7 C31 1.483(6) . ?
C61 C60 1.368(7) . ?
C61 C62 1.423(7) . ?
C46 Co2 2.516(6) 2_553 ?
C28 C27 1.389(7) . ?
C28 C29 1.511(7) . ?
O10 C39 1.232(6) . ?
C35 C34 1.368(7) . ?
C35 C36 1.382(7) . ?
C35 C38 1.505(7) . ?
C10 C11 1.397(7) . ?
C10 C9 1.420(7) . ?
C10 C15 1.428(7) . ?
C45 C44 1.370(7) . ?
C45 N8 1.475(6) . ?
C27 C26 1.396(7) . ?
C41 C42 1.392(6) . ?
C55 C56 1.373(7) . ?
C55 C64 1.424(7) . ?
C55 C54 1.503(7) . ?
C24 C20 1.355(7) . ?
C24 C23 1.379(7) . ?
C49 C48 1.381(7) . ?
C62 C63 1.406(7) . ?
C62 C57 1.421(7) . ?
N8 O14 1.228(6) . ?
C1 C2 1.374(7) . ?
C56 C57 1.412(7) . ?
C9 C8 1.367(7) . ?
C26 C25 1.511(7) . ?
C20 C21 1.385(7) . ?
C20 C19 1.511(7) . ?
C21 C22 1.358(7) . ?
C3 C2 1.355(7) . ?
C3 C4 1.379(7) . ?
C3 C6 1.521(7) . ?
C60 C59 1.415(7) . ?
C60 C39 1.510(7) 1_546 ?
C64 C63 1.366(7) . ?
C14 C15 1.409(7) . ?
C12 C11 1.371(7) . ?
N2 C7 1.354(7) . ?
N2 C6 1.450(7) . ?
C16 C17 1.369(8) . ?
C16 C15 1.407(7) . ?
C59 C58 1.373(7) . ?
O2 C7 1.214(7) . ?
C57 C58 1.407(7) . ?
C39 C60 1.510(7) 1_564 ?
C8 C17 1.410(7) . ?
C8 C7 1.508(8) . ?
C51 C52 1.369(7) . ?
C4 C5 1.374(7) . ?
C34 C33 1.367(7) . ?
C37 C36 1.367(8) . ?

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 Co1 N9 90.35(15) 2_664 . ?
O6 Co1 O1W 90.24(15) 2_664 . ?
N9 Co1 O1W 177.40(17) . . ?
O6 Co1 N1 102.23(16) 2_664 . ?
N9 Co1 N1 95.21(16) . . ?
O1W Co1 N1 87.14(16) . . ?
O6 Co1 O12 112.09(14) 2_664 . ?
N9 Co1 O12 89.42(15) . . ?
O1W Co1 O12 88.01(14) . . ?
N1 Co1 O12 145.35(15) . . ?
O6 Co1 O11 170.44(14) 2_664 . ?
N9 Co1 O11 90.15(15) . . ?
O1W Co1 O11 88.85(15) . . ?
N1 Co1 O11 87.23(14) . . ?
O12 Co1 O11 58.37(12) . . ?
O4 Co2 N4 111.40(17) . . ?
O4 Co2 N5 103.41(16) . . ?
N4 Co2 N5 102.48(17) . . ?
O4 Co2 O15 89.80(16) . 2_553 ?
N4 Co2 O15 150.96(18) . 2_553 ?
N5 Co2 O15 90.96(16) . 2_553 ?
O4 Co2 O16 145.39(15) . 2_553 ?
N4 Co2 O16 94.28(16) . 2_553 ?
N5 Co2 O16 92.67(17) . 2_553 ?
O15 Co2 O16 59.07(15) 2_553 2_553 ?
O4 Co2 C46 118.39(18) . 2_553 ?
N4 Co2 C46 123.0(2) . 2_553 ?
N5 Co2 C46 91.71(17) . 2_553 ?
O15 Co2 C46 29.72(17) 2_553 2_553 ?
O16 Co2 C46 29.36(16) 2_553 2_553 ?
C44 C43 C42 119.0(5) . . ?
C44 C43 C46 120.3(5) . . ?
C42 C43 C46 120.6(5) . . ?
C40 O11 Co1 89.4(3) . . ?
C29 O6 Co1 121.6(4) . 2_664 ?
C40 O12 Co1 92.2(3) . . ?
C33 N5 C37 115.3(5) . . ?
C33 N5 Co2 122.4(4) . . ?
C37 N5 Co2 122.2(4) . . ?
C48 N9 C52 116.2(5) . . ?
C48 N9 Co1 119.4(4) . . ?
C52 N9 Co1 124.4(4) . . ?
C25 O4 Co2 123.2(4) . . ?
C5 N1 C1 115.5(4) . . ?
C5 N1 Co1 121.4(3) . . ?
C1 N1 Co1 123.1(4) . . ?
C31 C30 C28 120.0(5) . . ?
C54 N10 C53 118.7(5) . . ?
O11 C40 O12 120.0(5) . . ?
O11 C40 C41 119.6(5) . . ?
O12 C40 C41 120.4(5) . . ?
C46 O15 Co2 94.1(3) . 2_553 ?
C22 N4 C23 116.2(5) . . ?
C22 N4 Co2 124.5(4) . . ?
C23 N4 Co2 119.3(4) . . ?
C51 C50 C49 116.4(5) . . ?
C51 C50 C53 120.9(5) . . ?
C49 C50 C53 122.7(5) . . ?
C31 C32 C26 117.6(5) . . ?
C46 O16 Co2 86.4(4) . 2_553 ?
C14 C13 C12 119.2(5) . . ?
C14 C13 C18 123.1(5) . . ?
C12 C13 C18 117.7(5) . . ?
C39 N6 C38 120.0(5) . . ?
C45 C47 C41 118.4(5) . . ?
C18 N3 C19 123.5(5) . . ?
O8 N7 O9 123.8(5) . . ?
O8 N7 C31 118.9(5) . . ?
O9 N7 C31 117.3(5) . . ?
C60 C61 C62 122.2(5) . . ?
O16 C46 O15 120.5(5) . . ?
O16 C46 C43 121.1(6) . . ?
O15 C46 C43 118.3(5) . . ?
O16 C46 Co2 64.3(3) . 2_553 ?
O15 C46 Co2 56.2(3) . 2_553 ?
C43 C46 Co2 174.3(5) . 2_553 ?
C30 C28 C27 117.9(5) . . ?
C30 C28 C29 120.0(5) . . ?
C27 C28 C29 122.1(5) . . ?
C34 C35 C36 115.7(5) . . ?
C34 C35 C38 121.1(5) . . ?
C36 C35 C38 123.2(5) . . ?
C11 C10 C9 122.2(5) . . ?
C11 C10 C15 119.0(5) . . ?
C9 C10 C15 118.8(5) . . ?
C44 C45 C47 123.4(5) . . ?
C44 C45 N8 117.8(5) . . ?
C47 C45 N8 118.8(5) . . ?
C28 C27 C26 121.3(5) . . ?
C47 C41 C42 118.7(5) . . ?
C47 C41 C40 121.7(4) . . ?
C42 C41 C40 119.6(5) . . ?
C56 C55 C64 120.2(5) . . ?
C56 C55 C54 116.5(5) . . ?
C64 C55 C54 123.4(5) . . ?
C20 C24 C23 121.4(5) . . ?
C30 C31 C32 123.1(5) . . ?
C30 C31 N7 118.3(5) . . ?
C32 C31 N7 118.6(5) . . ?
C48 C49 C50 119.8(5) . . ?
C63 C62 C57 119.1(5) . . ?
C63 C62 C61 122.8(5) . . ?
C57 C62 C61 118.1(5) . . ?
O13 N8 O14 123.9(5) . . ?
O13 N8 C45 118.7(5) . . ?
O14 N8 C45 117.4(5) . . ?
N1 C1 C2 124.0(5) . . ?
O7 C29 O6 124.7(5) . . ?
O7 C29 C28 118.6(5) . . ?
O6 C29 C28 116.6(5) . . ?
C55 C56 C57 120.7(5) . . ?
C8 C9 C10 121.0(5) . . ?
C32 C26 C27 119.9(5) . . ?
C32 C26 C25 119.0(5) . . ?
C27 C26 C25 121.1(5) . . ?
C41 C42 C43 121.7(5) . . ?
C24 C20 C21 116.2(5) . . ?
C24 C20 C19 123.3(5) . . ?
C21 C20 C19 120.5(5) . . ?
C22 C21 C20 120.1(5) . . ?
N4 C22 C21 124.1(5) . . ?
C2 C3 C4 116.0(5) . . ?
C2 C3 C6 123.3(5) . . ?
C4 C3 C6 120.7(5) . . ?
C61 C60 C59 118.6(5) . . ?
C61 C60 C39 118.9(5) . 1_546 ?
C59 C60 C39 122.5(5) . 1_546 ?
C63 C64 C55 119.6(5) . . ?
C13 C14 C15 121.6(5) . . ?
C11 C12 C13 120.0(5) . . ?
N3 C19 C20 113.3(5) . . ?
C7 N2 C6 122.3(6) . . ?
C17 C16 C15 121.0(5) . . ?
C64 C63 C62 121.4(5) . . ?
C12 C11 C10 121.7(5) . . ?
O1 C54 N10 120.9(5) . . ?
O1 C54 C55 120.5(5) . . ?
N10 C54 C55 118.6(5) . . ?
O3 C18 N3 123.3(6) . . ?
O3 C18 C13 121.6(5) . . ?
N3 C18 C13 115.0(5) . . ?
C58 C59 C60 121.2(6) . . ?
C58 C57 C56 121.7(5) . . ?
C58 C57 C62 119.3(5) . . ?
C56 C57 C62 119.0(5) . . ?
O10 C39 N6 123.3(5) . . ?
O10 C39 C60 119.4(6) . 1_564 ?
N6 C39 C60 117.3(5) . 1_564 ?
C9 C8 C17 119.8(5) . . ?
C9 C8 C7 123.9(5) . . ?
C17 C8 C7 116.3(5) . . ?
C50 C51 C52 121.0(5) . . ?
C3 C2 C1 120.5(5) . . ?
O5 C25 O4 124.9(6) . . ?
O5 C25 C26 118.2(5) . . ?
O4 C25 C26 116.8(5) . . ?
C5 C4 C3 120.6(5) . . ?
N4 C23 C24 122.0(5) . . ?
N1 C5 C4 123.4(5) . . ?
C43 C44 C45 118.9(5) . . ?
C16 C15 C14 122.8(5) . . ?
C16 C15 C10 118.7(5) . . ?
C14 C15 C10 118.5(5) . . ?
N9 C48 C49 123.8(5) . . ?
N9 C52 C51 122.7(5) . . ?
C59 C58 C57 120.6(5) . . ?
C16 C17 C8 120.7(6) . . ?
O2 C7 N2 124.5(6) . . ?
O2 C7 C8 122.0(6) . . ?
N2 C7 C8 113.5(6) . . ?
C33 C34 C35 120.6(5) . . ?
N2 C6 C3 112.6(5) . . ?
N5 C37 C36 124.1(5) . . ?
N6 C38 C35 113.1(5) . . ?
N5 C33 C34 124.4(5) . . ?
N10 C53 C50 111.6(5) . . ?
C37 C36 C35 119.9(6) . . ?

_refine_diff_density_max         0.594
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.080

