# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2223972'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 Co N2 O6'
_chemical_formula_weight         337.15

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                   7.66550(10)
_cell_length_b                   8.5036(2)
_cell_length_c                   9.2148(2)
_cell_angle_alpha                87.7032(12)
_cell_angle_beta                 71.3451(10)
_cell_angle_gamma                84.9971(12)
_cell_volume                     566.89(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5822
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.32

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             342
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.548
_shelx_estimated_absorpt_T_min   0.654
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10728
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.333
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2824
_reflns_number_gt                2403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0243P)²+0.4905P] 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         2824
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Co Co 0.88799(4) 0.69934(3) 0.87829(3) 0.01154(9) Uani 1 1 d . . . . .
O1 O 1.26648(19) 1.07305(17) 0.06504(17) 0.0193(3) Uani 1 1 d . . . . .
O2 O 0.73700(19) 0.61938(18) 0.75763(16) 0.0193(3) Uani 1 1 d . . . . .
O3 O 0.4429(2) 0.7162(2) 0.85141(18) 0.0275(4) Uani 1 1 d . . . . .
O4 O 0.28122(19) 0.38601(17) 0.90324(15) 0.0155(3) Uani 1 1 d . . . . .
O5 O 0.06070(18) 0.48284(16) 0.80627(16) 0.0154(3) Uani 1 1 d . . . . .
O6 O 1.07172(19) 0.74737(17) 0.99610(16) 0.0173(3) Uani 1 1 d . . . . .
H6D H 1.178973 0.755833 0.932634 0.021 Uiso 1 1 d R U . . .
H6E H 1.078223 0.671773 1.057824 0.021 Uiso 1 1 d R U . . .
N1 N 1.0652(2) 0.8229(2) 0.69170(19) 0.0148(4) Uani 1 1 d . . . . .
N2 N 1.4122(2) 0.8624(2) 0.15011(19) 0.0168(4) Uani 1 1 d . . . . .
H2A H 1.517545 0.813178 0.142456 0.020 Uiso 1 1 calc R U . . .
C1 C 1.1414(3) 0.9498(2) 0.7197(2) 0.0179(4) Uani 1 1 d . . . . .
H1A H 1.116177 0.980109 0.820721 0.022 Uiso 1 1 calc R U . . .
C2 C 1.2555(3) 1.0367(3) 0.6047(2) 0.0208(5) Uani 1 1 d . . . . .
H2B H 1.306860 1.123571 0.627969 0.025 Uiso 1 1 calc R U . . .
C3 C 1.2929(3) 0.9934(3) 0.4542(2) 0.0202(5) Uani 1 1 d . . . . .
H3A H 1.367566 1.052329 0.374902 0.024 Uiso 1 1 calc R U . . .
C4 C 1.2182(3) 0.8615(2) 0.4226(2) 0.0148(4) Uani 1 1 d . . . . .
C5 C 1.1054(3) 0.7802(2) 0.5456(2) 0.0151(4) Uani 1 1 d . . . . .
H5A H 1.054956 0.691123 0.525543 0.018 Uiso 1 1 calc R U . . .
C6 C 1.2486(3) 0.8065(2) 0.2616(2) 0.0170(4) Uani 1 1 d . . . . .
H6B H 1.258599 0.691971 0.261459 0.020 Uiso 1 1 calc R U . . .
H6C H 1.141688 0.842721 0.231256 0.020 Uiso 1 1 calc R U . . .
C7 C 1.4065(3) 0.9860(2) 0.0595(2) 0.0144(4) Uani 1 1 d . . . . .
C8 C 0.5706(3) 0.6360(2) 0.7606(2) 0.0129(4) Uani 1 1 d . . . . .
C9 C 0.5326(3) 0.5570(2) 0.6298(2) 0.0112(4) Uani 1 1 d . . . . .
C10 C 0.3707(3) 0.4838(2) 0.6463(2) 0.0110(4) Uani 1 1 d . . . . .
C11 C 0.2280(3) 0.4509(2) 0.7984(2) 0.0114(4) Uani 1 1 d . . . . .
C12 C 0.3404(3) 0.4303(2) 0.5158(2) 0.0122(4) Uani 1 1 d . . . . .
H12A H 0.231111 0.384418 0.526763 0.015 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O2 2.0148(14) . ?
Co O6 2.1078(14) . ?
Co N1 2.1246(16) . ?
Co O4 2.1537(13) 2_667 ?
Co O5 2.1664(14) 1_655 ?
Co O1 2.1695(14) 2_776 ?
O1 C7 1.238(2) . ?
O2 C8 1.263(2) . ?
O3 C8 1.236(2) . ?
O4 C11 1.255(2) . ?
O5 C11 1.267(2) . ?
O6 H6D 0.8500 . ?
O6 H6E 0.8500 . ?
N1 C5 1.339(3) . ?
N1 C1 1.343(3) . ?
N2 C7 1.322(3) . ?
N2 C6 1.447(3) . ?
N2 H2A 0.8600 . ?
C1 C2 1.375(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.382(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(3) . ?
C4 C6 1.513(3) . ?
C5 H5A 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C7 1.533(4) 2_875 ?
C8 C9 1.521(3) . ?
C9 C12 1.390(3) 2_666 ?
C9 C10 1.398(3) . ?
C10 C12 1.395(3) . ?
C10 C11 1.510(3) . ?
C12 H12A 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
O2 Co O6 170.64(6) . . ?
O2 Co N1 95.46(6) . . ?
O6 Co N1 85.30(6) . . ?
O2 Co O4 95.29(6) . 2_667 ?
O6 Co O4 85.14(5) . 2_667 ?
N1 Co O4 167.50(6) . 2_667 ?
O2 Co O5 84.22(6) . 1_655 ?
O6 Co O5 86.45(6) . 1_655 ?
N1 Co O5 90.11(6) . 1_655 ?
O4 Co O5 97.31(5) 2_667 1_655 ?
O2 Co O1 96.88(6) . 2_776 ?
O6 Co O1 92.48(6) . 2_776 ?
N1 Co O1 84.84(6) . 2_776 ?
O4 Co O1 87.55(5) 2_667 2_776 ?
O5 Co O1 174.91(5) 1_655 2_776 ?
C7 O1 Co 148.69(14) . 2_776 ?
C8 O2 Co 136.59(13) . . ?
C11 O4 Co 127.41(13) . 2_667 ?
C11 O5 Co 128.76(12) . 1_455 ?
Co O6 H6D 109.8 . . ?
Co O6 H6E 109.7 . . ?
H6D O6 H6E 108.3 . . ?
C5 N1 C1 117.76(17) . . ?
C5 N1 Co 123.03(14) . . ?
C1 N1 Co 119.21(13) . . ?
C7 N2 C6 122.79(18) . . ?
C7 N2 H2A 118.6 . . ?
C6 N2 H2A 118.6 . . ?
N1 C1 C2 122.43(19) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 119.30(19) . . ?
C1 C2 H2B 120.3 . . ?
C3 C2 H2B 120.3 . . ?
C2 C3 C4 119.30(19) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 117.61(19) . . ?
C3 C4 C6 123.19(18) . . ?
C5 C4 C6 119.16(18) . . ?
N1 C5 C4 123.58(18) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
N2 C6 C4 113.45(17) . . ?
N2 C6 H6B 108.9 . . ?
C4 C6 H6B 108.9 . . ?
N2 C6 H6C 108.9 . . ?
C4 C6 H6C 108.9 . . ?
H6B C6 H6C 107.7 . . ?
O1 C7 N2 125.26(19) . . ?
O1 C7 C7 121.1(2) . 2_875 ?
N2 C7 C7 113.6(2) . 2_875 ?
O3 C8 O2 126.79(18) . . ?
O3 C8 C9 118.52(18) . . ?
O2 C8 C9 114.53(17) . . ?
C12 C9 C10 118.57(17) 2_666 . ?
C12 C9 C8 117.68(17) 2_666 . ?
C10 C9 C8 123.55(17) . . ?
C12 C10 C9 118.90(17) . . ?
C12 C10 C11 116.81(16) . . ?
C9 C10 C11 124.23(17) . . ?
O4 C11 O5 124.90(17) . . ?
O4 C11 C10 118.61(17) . . ?
O5 C11 C10 116.33(17) . . ?
C9 C12 C10 122.51(17) 2_666 . ?
C9 C12 H12A 118.7 2_666 . ?
C10 C12 H12A 118.7 . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.077


####################################################################### 
# 
# 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 2223976'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 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            'C37 H37 Co3 N4 O16'
_chemical_formula_weight         970.49

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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   7.3291(2)
_cell_length_b                   26.4128(6)
_cell_length_c                   19.8928(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.0679(13)
_cell_angle_gamma                90
_cell_volume                     3848.38(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.13

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.359
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32383
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.282
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7544
_reflns_number_gt                5272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0677P)²+32.7947P] 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         7544
_refine_ls_number_parameters     637
_refine_ls_number_restraints     1168
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1636
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.016
_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 -1.55765(11) 0.66372(3) -0.47064(4) 0.0139(2) Uani 1 1 d . . . . .
Co2 Co -1.27240(11) 0.69977(3) -0.58007(4) 0.0130(2) Uani 1 1 d . . . . .
Co3 Co -1.02045(11) 0.60578(3) -0.66407(4) 0.0127(2) Uani 1 1 d . . . . .
O1 O -0.9585(8) 0.4618(2) -0.2855(3) 0.0479(13) Uani 1 1 d . . . . .
O2 O 0.0992(18) 0.4270(5) 0.1108(6) 0.0479(13) Uani 0.5 1 d . . P A .
O2' O 0.0073(18) 0.4066(5) 0.1219(6) 0.0479(13) Uani 0.5 1 d . . P A .
O3 O -1.3456(6) 0.63257(16) -0.5298(2) 0.0154(9) Uani 1 1 d . . . . .
O4 O -1.2193(6) 0.57777(18) -0.5998(2) 0.0261(11) Uani 1 1 d . . . . .
O5 O -1.1641(6) 0.43455(18) -0.3961(2) 0.0240(11) Uani 1 1 d . . . . .
O6 O -1.2583(6) 0.37800(17) -0.4717(2) 0.0228(11) Uani 1 1 d . . . . .
O7 O -1.4008(5) 0.67112(17) -0.6646(2) 0.0167(10) Uani 1 1 d . . . . .
O8 O -1.1913(6) 0.6417(2) -0.7329(2) 0.0254(11) Uani 1 1 d . . . . .
O9 O -1.8020(6) 0.63439(19) -0.7199(2) 0.0231(11) Uani 1 1 d . . . . .
O10 O -1.7840(6) 0.71265(18) -0.6772(2) 0.0234(11) Uani 1 1 d . . . . .
O11 O -1.8747(6) 0.78918(19) -0.9222(2) 0.0228(11) Uani 1 1 d . . . . .
O12 O -1.6600(6) 0.76964(19) -0.9953(2) 0.0211(11) Uani 1 1 d . . . . .
O13 O -1.2756(6) 0.79893(18) -0.9317(2) 0.0211(10) Uani 1 1 d . . . . .
O14 O -1.2530(6) 0.72412(19) -0.9833(2) 0.0259(11) Uani 1 1 d . . . . .
O15 O -1.5533(6) 0.71857(17) -0.5568(2) 0.0191(10) Uani 1 1 d . . . . .
H15C H -1.565938 0.749172 -0.544551 0.023 Uiso 1 1 d R U . . .
H15D H -1.629716 0.711301 -0.588441 0.023 Uiso 1 1 d R U . . .
O16 O -1.0089(5) 0.67191(17) -0.6010(2) 0.0152(9) Uani 1 1 d . . . . .
H16A H -0.952284 0.664733 -0.564180 0.018 Uiso 1 1 d R U . . .
H16B H -0.949394 0.694963 -0.620389 0.018 Uiso 1 1 d R U . . .
N1 N -1.5165(8) 0.6105(2) -0.3917(3) 0.0253(13) Uani 1 1 d . . . . .
N2 N -1.0558(10) 0.5329(3) -0.2393(4) 0.051(2) Uani 1 1 d . . . . .
H2A H -1.074562 0.549135 -0.202655 0.061 Uiso 1 1 calc R U . . .
N3 N 0.2404(12) 0.3545(4) 0.0911(5) 0.085(3) Uani 1 1 d . . . . .
H3B H 0.284455 0.335203 0.058101 0.101 Uiso 1 1 d R U . B .
N4 N 0.7232(8) 0.2683(2) 0.1329(3) 0.0247(13) Uani 1 1 d . . . . .
C1 C -1.6374(11) 0.5761(3) -0.3748(4) 0.0357(12) Uani 1 1 d . U . . .
H1A H -1.756579 0.579925 -0.391710 0.043 Uiso 1 1 calc R U . . .
C2 C -1.5994(11) 0.5347(3) -0.3337(4) 0.0360(12) Uani 1 1 d . U . . .
H2B H -1.690273 0.511887 -0.322727 0.043 Uiso 1 1 calc R U . . .
C3 C -1.4240(11) 0.5287(3) -0.3102(4) 0.0406(11) Uani 1 1 d . U . . .
H3A H -1.393300 0.500501 -0.284127 0.049 Uiso 1 1 calc R U . . .
C4 C -1.2910(11) 0.5637(3) -0.3242(4) 0.0386(11) Uani 1 1 d . U . . .
C5 C -1.3434(11) 0.6032(3) -0.3657(4) 0.0333(10) Uani 1 1 d . U . . .
H5A H -1.254600 0.626544 -0.376844 0.040 Uiso 1 1 calc R U . . .
C6 C -1.0891(13) 0.5578(4) -0.3029(5) 0.0509(12) Uani 1 1 d . U . . .
H6A H -1.028574 0.538865 -0.337379 0.061 Uiso 1 1 calc R U . . .
H6B H -1.033974 0.591214 -0.300666 0.061 Uiso 1 1 calc R U . . .
C7 C -0.9971(10) 0.4858(4) -0.2359(4) 0.0548(12) Uani 1 1 d D U . . .
C8 C -0.9916(9) 0.4588(6) -0.1695(5) 0.0648(15) Uani 0.5 1 d D U P A 1
H8A H -1.064210 0.428268 -0.174747 0.078 Uiso 0.5 1 calc R U P A 1
H8B H -1.051953 0.480186 -0.137445 0.078 Uiso 0.5 1 calc R U P A 1
C9 C -0.8095(13) 0.4440(4) -0.1387(6) 0.0703(14) Uani 0.5 1 d D U P A 1
H9A H -0.763216 0.416068 -0.164784 0.084 Uiso 0.5 1 calc R U P A 1
H9B H -0.829567 0.431216 -0.093900 0.084 Uiso 0.5 1 calc R U P A 1
C10 C -0.6621(12) 0.4834(3) -0.1330(9) 0.0709(14) Uani 0.5 1 d D U P A 1
H10A H -0.697581 0.507807 -0.099451 0.085 Uiso 0.5 1 calc R U P A 1
H10B H -0.659609 0.501100 -0.175610 0.085 Uiso 0.5 1 calc R U P A 1
C11 C -0.4709(10) 0.4666(5) -0.1150(8) 0.0740(14) Uani 0.5 1 d D U P A 1
H11A H -0.408600 0.461298 -0.156609 0.089 Uiso 0.5 1 calc R U P A 1
H11B H -0.409531 0.494416 -0.091674 0.089 Uiso 0.5 1 calc R U P A 1
C12 C -0.4440(12) 0.4200(5) -0.0727(7) 0.0751(14) Uani 0.5 1 d D U P A 1
H12A H -0.504137 0.392155 -0.096252 0.090 Uiso 0.5 1 calc R U P A 1
H12B H -0.507531 0.425193 -0.031294 0.090 Uiso 0.5 1 calc R U P A 1
C13 C -0.2529(14) 0.4036(6) -0.0540(5) 0.0764(14) Uani 0.5 1 d D U P A 1
H13A H -0.224047 0.374963 -0.082344 0.092 Uiso 0.5 1 calc R U P A 1
H13B H -0.171385 0.430901 -0.065542 0.092 Uiso 0.5 1 calc R U P A 1
C14 C -0.2085(12) 0.3888(7) 0.0175(5) 0.0762(15) Uani 0.5 1 d D U P A 1
H14A H -0.309100 0.368492 0.032951 0.091 Uiso 0.5 1 calc R U P A 1
H14B H -0.204936 0.419473 0.044246 0.091 Uiso 0.5 1 calc R U P A 1
C15 C -0.0354(16) 0.3601(4) 0.0330(7) 0.0753(15) Uani 0.5 1 d D U P A 1
H15A H 0.019552 0.352279 -0.009419 0.090 Uiso 0.5 1 calc R U P A 1
H15B H -0.068294 0.328140 0.053274 0.090 Uiso 0.5 1 calc R U P A 1
C8' C -0.9219(10) 0.4696(8) -0.1682(4) 0.0667(14) Uani 0.5 1 d D U P A 2
H8'A H -0.979618 0.437763 -0.157030 0.080 Uiso 0.5 1 calc R U P A 2
H8'B H -0.959784 0.494353 -0.135499 0.080 Uiso 0.5 1 calc R U P A 2
C9' C -0.7194(9) 0.4627(8) -0.1586(5) 0.0705(14) Uani 0.5 1 d D U P A 2
H9'A H -0.677717 0.443329 -0.196574 0.085 Uiso 0.5 1 calc R U P A 2
H9'B H -0.663261 0.495838 -0.160854 0.085 Uiso 0.5 1 calc R U P A 2
C10' C -0.6469(14) 0.4373(4) -0.0956(6) 0.0733(14) Uani 0.5 1 d D U P A 2
H10C H -0.750178 0.429558 -0.068271 0.088 Uiso 0.5 1 calc R U P A 2
H10D H -0.593558 0.405300 -0.108477 0.088 Uiso 0.5 1 calc R U P A 2
C11' C -0.5083(15) 0.4648(4) -0.0520(6) 0.0750(14) Uani 0.5 1 d D U P A 2
H11C H -0.479912 0.496357 -0.074320 0.090 Uiso 0.5 1 calc R U P A 2
H11D H -0.565777 0.473542 -0.010396 0.090 Uiso 0.5 1 calc R U P A 2
C12' C -0.3312(13) 0.4389(4) -0.0340(9) 0.0760(14) Uani 0.5 1 d D U P A 2
H12C H -0.288671 0.451589 0.009577 0.091 Uiso 0.5 1 calc R U P A 2
H12D H -0.242853 0.449423 -0.066352 0.091 Uiso 0.5 1 calc R U P A 2
C13' C -0.3276(13) 0.3822(4) -0.0308(10) 0.0765(14) Uani 0.5 1 d D U P A 2
H13C H -0.432158 0.371335 -0.005943 0.092 Uiso 0.5 1 calc R U P A 2
H13D H -0.345360 0.369520 -0.076371 0.092 Uiso 0.5 1 calc R U P A 2
C14' C -0.1618(15) 0.3566(3) -0.0002(8) 0.0776(15) Uani 0.5 1 d D U P A 2
H14C H -0.133270 0.328012 -0.028576 0.093 Uiso 0.5 1 calc R U P A 2
H14D H -0.194628 0.343035 0.043015 0.093 Uiso 0.5 1 calc R U P A 2
C15' C 0.0096(9) 0.3870(6) 0.0106(5) 0.0762(15) Uani 0.5 1 d D U P A 2
H15E H -0.020596 0.422229 0.001966 0.091 Uiso 0.5 1 calc R U P A 2
H15F H 0.094255 0.376704 -0.023150 0.091 Uiso 0.5 1 calc R U P A 2
C16 C 0.1085(12) 0.3843(5) 0.0779(5) 0.0758(14) Uani 1 1 d D U . . .
C18 C 0.5130(15) 0.3321(4) 0.1630(6) 0.0674(14) Uani 1 1 d . U . . .
C17 C 0.309(3) 0.3449(10) 0.1670(12) 0.0687(15) Uani 0.5 1 d . U P B 1
H17A H 0.291719 0.374864 0.194144 0.082 Uiso 0.5 1 calc R U P B 1
H17B H 0.243046 0.316923 0.186443 0.082 Uiso 0.5 1 calc R U P B 1
C19 C 0.621(4) 0.3393(10) 0.2235(13) 0.0662(16) Uani 0.5 1 d . U P B 1
H19A H 0.574956 0.359084 0.257529 0.079 Uiso 0.5 1 calc R U P B 1
C20 C 0.778(4) 0.3197(12) 0.2325(14) 0.0661(16) Uani 0.5 1 d . U P B 1
H20A H 0.851452 0.327282 0.270272 0.079 Uiso 0.5 1 calc R U P B 1
C17' C 0.353(3) 0.3699(10) 0.1422(12) 0.0697(15) Uani 0.5 1 d . U P B 2
H17C H 0.280523 0.375859 0.181290 0.084 Uiso 0.5 1 calc R U P B 2
H17D H 0.406521 0.402003 0.129837 0.084 Uiso 0.5 1 calc R U P B 2
C19' C 0.642(4) 0.3547(10) 0.2056(13) 0.0662(16) Uani 0.5 1 d . U P B 2
H19B H 0.619589 0.385512 0.226509 0.079 Uiso 0.5 1 calc R U P B 2
C20' C 0.815(4) 0.3274(12) 0.2163(13) 0.0651(17) Uani 0.5 1 d . U P B 2
H20B H 0.905385 0.339330 0.246304 0.078 Uiso 0.5 1 calc R U P B 2
C21 C 0.8380(15) 0.2849(4) 0.1813(5) 0.0630(16) Uani 1 1 d . U . . .
H21A H 0.940911 0.263804 0.193089 0.076 Uiso 1 1 d R U . B .
C22 C 0.5673(15) 0.2928(4) 0.1231(5) 0.0631(15) Uani 1 1 d . U . . .
H22A H 0.490216 0.282912 0.087286 0.076 Uiso 1 1 calc R U . . .
C23 C -1.3220(8) 0.5882(3) -0.5538(3) 0.0173(11) Uani 1 1 d . U . . .
C24 C -1.4185(8) 0.5441(3) -0.5239(3) 0.0183(10) Uani 1 1 d . U . . .
C25 C -1.3144(9) 0.5049(3) -0.4968(3) 0.0198(10) Uani 1 1 d . U . . .
H25A H -1.188102 0.508401 -0.494454 0.024 Uiso 1 1 calc R U . . .
C26 C -1.3904(8) 0.4611(3) -0.4732(3) 0.0183(10) Uani 1 1 d . U . . .
C27 C -1.2634(8) 0.4212(3) -0.4445(3) 0.0158(11) Uani 1 1 d . U . . .
C28 C -1.3365(8) 0.6636(3) -0.7221(3) 0.0155(9) Uani 1 1 d . U . . .
C29 C -1.4444(8) 0.6859(3) -0.7805(3) 0.0147(9) Uani 1 1 d . U . . .
C30 C -1.6320(8) 0.6952(3) -0.7772(3) 0.0157(9) Uani 1 1 d . U . . .
C31 C -1.7455(8) 0.6786(3) -0.7196(3) 0.0155(10) Uani 1 1 d . U . . .
C32 C -1.7172(8) 0.7224(3) -0.8294(3) 0.0162(9) Uani 1 1 d . U . . .
H32A H -1.841714 0.728799 -0.827592 0.019 Uiso 1 1 calc R U . . .
C33 C -1.6237(8) 0.7402(3) -0.8841(3) 0.0148(9) Uani 1 1 d . U . . .
C34 C -1.7278(8) 0.7688(3) -0.9378(3) 0.0153(9) Uani 1 1 d . U . . .
C35 C -1.4347(8) 0.7302(2) -0.8872(3) 0.0145(9) Uani 1 1 d . U . . .
C36 C -1.3156(8) 0.7528(3) -0.9396(3) 0.0166(10) Uani 1 1 d . U . . .
C37 C -1.3504(8) 0.7026(3) -0.8360(3) 0.0156(9) Uani 1 1 d . U . . .
H37A H -1.227081 0.694912 -0.838638 0.019 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O11 2.045(4) 4_676 ?
Co1 O13 2.053(4) 4_576 ?
Co1 O6 2.059(4) 3_264 ?
Co1 N1 2.121(6) . ?
Co1 O3 2.147(4) . ?
Co1 O15 2.245(5) . ?
Co2 O12 2.019(4) 4_676 ?
Co2 O7 2.042(4) . ?
Co2 O3 2.116(4) . ?
Co2 O16 2.122(4) . ?
Co2 N4 2.129(6) 2_454 ?
Co2 O15 2.184(4) . ?
Co3 O1 2.052(6) 3_364 ?
Co3 O8 2.054(4) . ?
Co3 O5 2.069(5) 3_364 ?
Co3 O4 2.107(4) . ?
Co3 O9 2.120(4) 1_655 ?
Co3 O16 2.151(4) . ?
O1 C7 1.214(10) . ?
O2 O2' 0.895(15) . ?
O2 C16 1.306(15) . ?
O2' C16 1.308(15) . ?
O3 C23 1.279(8) . ?
O4 C23 1.237(7) . ?
O5 C27 1.236(7) . ?
O6 C27 1.264(8) . ?
O7 C28 1.268(7) . ?
O8 C28 1.239(7) . ?
O9 C31 1.239(8) . ?
O10 C31 1.272(8) . ?
O11 C34 1.252(7) . ?
O12 C34 1.263(7) . ?
O13 C36 1.261(8) . ?
O14 C36 1.252(8) . ?
O15 H15C 0.8499 . ?
O15 H15D 0.8500 . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8498 . ?
N1 C1 1.320(10) . ?
N1 C5 1.367(9) . ?
N2 C7 1.317(11) . ?
N2 C6 1.440(11) . ?
N2 H2A 0.8600 . ?
N3 C16 1.268(12) . ?
N3 C17' 1.35(2) . ?
N3 C17 1.59(2) . ?
N3 H3B 0.9000 . ?
N4 C22 1.322(11) . ?
N4 C21 1.332(11) . ?
C1 C2 1.388(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.362(11) . ?
C2 H2B 0.9300 . ?
C3 C4 1.378(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(11) . ?
C4 C6 1.532(12) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8' 1.5000(10) . ?
C7 C8 1.5002(10) . ?
C8 C9 1.5002(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.5005(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.5006(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.5001(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.5002(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.5000(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.5000(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.5004(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C8' C9' 1.5002(10) . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C9' C10' 1.5001(10) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C10' C11' 1.4998(10) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C11' C12' 1.4998(10) . ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C12' C13' 1.5000(10) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C13' C14' 1.4999(10) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14' C15' 1.5002(10) . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C15' C16 1.5002(10) . ?
C15' H15E 0.9700 . ?
C15' H15F 0.9700 . ?
C18 C22 1.376(13) . ?
C18 C19' 1.38(3) . ?
C18 C19 1.43(3) . ?
C18 C17 1.54(2) . ?
C18 C17' 1.58(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C20 1.27(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.45(3) . ?
C20 H20A 0.9300 . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C19' C20' 1.47(4) . ?
C19' H19B 0.9300 . ?
C20' C21 1.33(3) . ?
C20' H20B 0.9300 . ?
C21 H21A 0.9599 . ?
C22 H22A 0.9300 . ?
C23 C24 1.498(9) . ?
C24 C25 1.382(9) . ?
C24 C26 1.406(9) 3_264 ?
C25 C26 1.374(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.506(9) . ?
C28 C29 1.502(8) . ?
C29 C37 1.394(8) . ?
C29 C30 1.401(8) . ?
C30 C32 1.390(9) . ?
C30 C31 1.506(8) . ?
C32 C33 1.389(8) . ?
C32 H32A 0.9300 . ?
C33 C35 1.413(8) . ?
C33 C34 1.496(8) . ?
C35 C37 1.380(8) . ?
C35 C36 1.507(8) . ?
C37 H37A 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
O11 Co1 O13 92.07(19) 4_676 4_576 ?
O11 Co1 O6 173.50(19) 4_676 3_264 ?
O13 Co1 O6 87.95(18) 4_576 3_264 ?
O11 Co1 N1 88.9(2) 4_676 . ?
O13 Co1 N1 97.5(2) 4_576 . ?
O6 Co1 N1 97.5(2) 3_264 . ?
O11 Co1 O3 90.92(17) 4_676 . ?
O13 Co1 O3 168.37(17) 4_576 . ?
O6 Co1 O3 87.82(17) 3_264 . ?
N1 Co1 O3 93.75(19) . . ?
O11 Co1 O15 86.53(18) 4_676 . ?
O13 Co1 O15 90.59(17) 4_576 . ?
O6 Co1 O15 86.98(17) 3_264 . ?
N1 Co1 O15 170.84(19) . . ?
O3 Co1 O15 78.37(16) . . ?
O12 Co2 O7 176.43(18) 4_676 . ?
O12 Co2 O3 92.51(18) 4_676 . ?
O7 Co2 O3 87.75(17) . . ?
O12 Co2 O16 87.47(17) 4_676 . ?
O7 Co2 O16 96.07(16) . . ?
O3 Co2 O16 92.86(16) . . ?
O12 Co2 N4 90.0(2) 4_676 2_454 ?
O7 Co2 N4 89.4(2) . 2_454 ?
O3 Co2 N4 175.0(2) . 2_454 ?
O16 Co2 N4 91.51(19) . 2_454 ?
O12 Co2 O15 95.21(17) 4_676 . ?
O7 Co2 O15 81.31(16) . . ?
O3 Co2 O15 80.40(17) . . ?
O16 Co2 O15 172.83(17) . . ?
N4 Co2 O15 95.1(2) 2_454 . ?
O1 Co3 O8 92.4(2) 3_364 . ?
O1 Co3 O5 82.6(2) 3_364 3_364 ?
O8 Co3 O5 173.51(19) . 3_364 ?
O1 Co3 O4 87.1(2) 3_364 . ?
O8 Co3 O4 98.52(19) . . ?
O5 Co3 O4 85.4(2) 3_364 . ?
O1 Co3 O9 95.7(2) 3_364 1_655 ?
O8 Co3 O9 86.55(18) . 1_655 ?
O5 Co3 O9 89.80(19) 3_364 1_655 ?
O4 Co3 O9 174.12(19) . 1_655 ?
O1 Co3 O16 173.3(2) 3_364 . ?
O8 Co3 O16 91.40(18) . . ?
O5 Co3 O16 93.97(17) 3_364 . ?
O4 Co3 O16 86.83(17) . . ?
O9 Co3 O16 90.09(17) 1_655 . ?
C7 O1 Co3 146.7(7) . 3_364 ?
O2' O2 C16 70.1(12) . . ?
O2 O2' C16 69.9(13) . . ?
C23 O3 Co2 123.5(4) . . ?
C23 O3 Co1 131.8(4) . . ?
Co2 O3 Co1 97.96(18) . . ?
C23 O4 Co3 145.4(5) . . ?
C27 O5 Co3 131.1(4) . 3_364 ?
C27 O6 Co1 133.9(4) . 3_264 ?
C28 O7 Co2 128.7(4) . . ?
C28 O8 Co3 127.4(4) . . ?
C31 O9 Co3 126.3(4) . 1_455 ?
C34 O11 Co1 134.4(4) . 4_575 ?
C34 O12 Co2 126.9(4) . 4_575 ?
C36 O13 Co1 126.7(4) . 4_675 ?
Co2 O15 Co1 93.14(17) . . ?
Co2 O15 H15C 113.0 . . ?
Co1 O15 H15C 113.0 . . ?
Co2 O15 H15D 113.1 . . ?
Co1 O15 H15D 113.1 . . ?
H15C O15 H15D 110.5 . . ?
Co2 O16 Co3 112.29(18) . . ?
Co2 O16 H16A 109.2 . . ?
Co3 O16 H16A 109.2 . . ?
Co2 O16 H16B 109.1 . . ?
Co3 O16 H16B 109.1 . . ?
H16A O16 H16B 107.9 . . ?
C1 N1 C5 115.3(7) . . ?
C1 N1 Co1 124.4(5) . . ?
C5 N1 Co1 118.7(5) . . ?
C7 N2 C6 121.4(7) . . ?
C7 N2 H2A 119.3 . . ?
C6 N2 H2A 119.3 . . ?
C16 N3 C17' 114.2(13) . . ?
C16 N3 C17 120.5(11) . . ?
C16 N3 H3B 119.4 . . ?
C17' N3 H3B 119.6 . . ?
C17 N3 H3B 119.5 . . ?
C22 N4 C21 117.7(8) . . ?
C22 N4 Co2 120.3(6) . 2_444 ?
C21 N4 Co2 121.6(6) . 2_444 ?
N1 C1 C2 124.7(8) . . ?
N1 C1 H1A 117.6 . . ?
C2 C1 H1A 117.6 . . ?
C3 C2 C1 117.5(8) . . ?
C3 C2 H2B 121.3 . . ?
C1 C2 H2B 121.3 . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 116.5(8) . . ?
C5 C4 C6 119.2(8) . . ?
C3 C4 C6 124.0(8) . . ?
N1 C5 C4 124.7(8) . . ?
N1 C5 H5A 117.6 . . ?
C4 C5 H5A 117.6 . . ?
N2 C6 C4 114.9(8) . . ?
N2 C6 H6A 108.5 . . ?
C4 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
C4 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O1 C7 N2 122.5(7) . . ?
O1 C7 C8' 119.4(10) . . ?
N2 C7 C8' 115.1(11) . . ?
O1 C7 C8 117.8(10) . . ?
N2 C7 C8 119.5(10) . . ?
C7 C8 C9 118.58(12) . . ?
C7 C8 H8A 107.7 . . ?
C9 C8 H8A 107.7 . . ?
C7 C8 H8B 107.7 . . ?
C9 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
C8 C9 C10 118.57(12) . . ?
C8 C9 H9A 107.7 . . ?
C10 C9 H9A 107.7 . . ?
C8 C9 H9B 107.7 . . ?
C10 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C9 C10 C11 118.53(12) . . ?
C9 C10 H10A 107.7 . . ?
C11 C10 H10A 107.7 . . ?
C9 C10 H10B 107.7 . . ?
C11 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
C12 C11 C10 118.55(12) . . ?
C12 C11 H11A 107.7 . . ?
C10 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
C10 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C11 C12 C13 118.62(12) . . ?
C11 C12 H12A 107.7 . . ?
C13 C12 H12A 107.7 . . ?
C11 C12 H12B 107.7 . . ?
C13 C12 H12B 107.7 . . ?
H12A C12 H12B 107.1 . . ?
C14 C13 C12 118.60(12) . . ?
C14 C13 H13A 107.7 . . ?
C12 C13 H13A 107.7 . . ?
C14 C13 H13B 107.7 . . ?
C12 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C13 C14 C15 118.64(12) . . ?
C13 C14 H14A 107.7 . . ?
C15 C14 H14A 107.7 . . ?
C13 C14 H14B 107.7 . . ?
C15 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
C14 C15 C16 118.58(12) . . ?
C14 C15 H15A 107.7 . . ?
C16 C15 H15A 107.7 . . ?
C14 C15 H15B 107.7 . . ?
C16 C15 H15B 107.7 . . ?
H15A C15 H15B 107.1 . . ?
C7 C8' C9' 118.60(12) . . ?
C7 C8' H8'A 107.7 . . ?
C9' C8' H8'A 107.7 . . ?
C7 C8' H8'B 107.7 . . ?
C9' C8' H8'B 107.7 . . ?
H8'A C8' H8'B 107.1 . . ?
C10' C9' C8' 118.61(12) . . ?
C10' C9' H9'A 107.7 . . ?
C8' C9' H9'A 107.7 . . ?
C10' C9' H9'B 107.7 . . ?
C8' C9' H9'B 107.7 . . ?
H9'A C9' H9'B 107.1 . . ?
C11' C10' C9' 118.64(12) . . ?
C11' C10' H10C 107.7 . . ?
C9' C10' H10C 107.7 . . ?
C11' C10' H10D 107.7 . . ?
C9' C10' H10D 107.7 . . ?
H10C C10' H10D 107.1 . . ?
C12' C11' C10' 118.68(12) . . ?
C12' C11' H11C 107.6 . . ?
C10' C11' H11C 107.6 . . ?
C12' C11' H11D 107.6 . . ?
C10' C11' H11D 107.6 . . ?
H11C C11' H11D 107.1 . . ?
C11' C12' C13' 118.65(12) . . ?
C11' C12' H12C 107.7 . . ?
C13' C12' H12C 107.7 . . ?
C11' C12' H12D 107.7 . . ?
C13' C12' H12D 107.7 . . ?
H12C C12' H12D 107.1 . . ?
C14' C13' C12' 118.63(12) . . ?
C14' C13' H13C 107.7 . . ?
C12' C13' H13C 107.7 . . ?
C14' C13' H13D 107.7 . . ?
C12' C13' H13D 107.7 . . ?
H13C C13' H13D 107.1 . . ?
C13' C14' C15' 118.65(12) . . ?
C13' C14' H14C 107.7 . . ?
C15' C14' H14C 107.7 . . ?
C13' C14' H14D 107.7 . . ?
C15' C14' H14D 107.7 . . ?
H14C C14' H14D 107.1 . . ?
C14' C15' C16 118.58(12) . . ?
C14' C15' H15E 107.7 . . ?
C16 C15' H15E 107.7 . . ?
C14' C15' H15F 107.7 . . ?
C16 C15' H15F 107.7 . . ?
H15E C15' H15F 107.1 . . ?
N3 C16 O2 119.1(9) . . ?
N3 C16 O2' 126.0(11) . . ?
O2 C16 O2' 40.1(7) . . ?
N3 C16 C15' 123.7(10) . . ?
O2 C16 C15' 112.0(12) . . ?
O2' C16 C15' 107.9(10) . . ?
N3 C16 C15 111.9(9) . . ?
O2 C16 C15 128.2(9) . . ?
O2' C16 C15 100.8(9) . . ?
C22 C18 C19' 118.4(15) . . ?
C22 C18 C19 114.9(14) . . ?
C22 C18 C17 119.8(12) . . ?
C19 C18 C17 116.1(16) . . ?
C22 C18 C17' 123.5(12) . . ?
C19' C18 C17' 111.8(16) . . ?
C18 C17 N3 105.1(15) . . ?
C18 C17 H17A 110.7 . . ?
N3 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
N3 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C20 C19 C18 123(2) . . ?
C20 C19 H19A 118.7 . . ?
C18 C19 H19A 118.7 . . ?
C19 C20 C21 117(3) . . ?
C19 C20 H20A 121.5 . . ?
C21 C20 H20A 121.5 . . ?
N3 C17' C18 115.7(16) . . ?
N3 C17' H17C 108.3 . . ?
C18 C17' H17C 108.3 . . ?
N3 C17' H17D 108.3 . . ?
C18 C17' H17D 108.3 . . ?
H17C C17' H17D 107.4 . . ?
C18 C19' C20' 116(2) . . ?
C18 C19' H19B 121.8 . . ?
C20' C19' H19B 121.8 . . ?
C21 C20' C19' 118(2) . . ?
C21 C20' H20B 121.2 . . ?
C19' C20' H20B 121.2 . . ?
N4 C21 C20' 124.5(16) . . ?
N4 C21 C20 121.2(15) . . ?
N4 C21 H21A 117.0 . . ?
C20' C21 H21A 118.4 . . ?
C20 C21 H21A 116.9 . . ?
N4 C22 C18 123.5(10) . . ?
N4 C22 H22A 118.3 . . ?
C18 C22 H22A 118.3 . . ?
O4 C23 O3 125.1(6) . . ?
O4 C23 C24 115.4(6) . . ?
O3 C23 C24 119.5(5) . . ?
C25 C24 C26 118.5(6) . 3_264 ?
C25 C24 C23 118.3(6) . . ?
C26 C24 C23 123.0(6) 3_264 . ?
C26 C25 C24 122.5(6) . . ?
C26 C25 H25A 118.7 . . ?
C24 C25 H25A 118.7 . . ?
C25 C26 C24 118.9(6) . 3_264 ?
C25 C26 C27 117.8(6) . . ?
C24 C26 C27 123.2(6) 3_264 . ?
O5 C27 O6 124.4(6) . . ?
O5 C27 C26 115.7(6) . . ?
O6 C27 C26 119.8(6) . . ?
O8 C28 O7 125.4(6) . . ?
O8 C28 C29 118.7(5) . . ?
O7 C28 C29 115.8(5) . . ?
C37 C29 C30 119.7(6) . . ?
C37 C29 C28 118.4(5) . . ?
C30 C29 C28 121.5(5) . . ?
C32 C30 C29 118.1(5) . . ?
C32 C30 C31 118.2(5) . . ?
C29 C30 C31 123.6(5) . . ?
O9 C31 O10 126.0(6) . . ?
O9 C31 C30 117.7(6) . . ?
O10 C31 C30 116.2(6) . . ?
C33 C32 C30 122.6(6) . . ?
C33 C32 H32A 118.7 . . ?
C30 C32 H32A 118.7 . . ?
C32 C33 C35 118.9(5) . . ?
C32 C33 C34 118.5(5) . . ?
C35 C33 C34 122.6(5) . . ?
O11 C34 O12 125.9(6) . . ?
O11 C34 C33 117.4(5) . . ?
O12 C34 C33 116.6(5) . . ?
C37 C35 C33 118.6(5) . . ?
C37 C35 C36 117.7(5) . . ?
C33 C35 C36 123.4(5) . . ?
O14 C36 O13 125.6(6) . . ?
O14 C36 C35 118.4(6) . . ?
O13 C36 C35 115.7(6) . . ?
C35 C37 C29 122.1(5) . . ?
C35 C37 H37A 119.0 . . ?
C29 C37 H37A 119.0 . . ?

_refine_diff_density_max         1.220
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.144





#===END



####################################################################### 
# 
# 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 2223975'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 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            'C23 H27 Co N4 O8'
_chemical_formula_weight         546.41

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   18.6212(2)
_cell_length_b                   15.9790(2)
_cell_length_c                   17.1168(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.2063(5)
_cell_angle_gamma                90
_cell_volume                     4681.00(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22753
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.744
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5813
_reflns_number_gt                4958
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0418P)²+3.2135P] 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         5813
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.0000 0.5000 0.0000 0.01782(7) Uani 1 2 d S . P . .
Co2 Co 0.0000 0.0000 0.0000 0.01738(7) Uani 1 2 d S . P . .
O1 O 0.26295(7) 0.49268(8) 0.36608(9) 0.0459(3) Uani 1 1 d . . . . .
O2 O 0.26690(8) 0.03882(10) 0.37459(11) 0.0719(5) Uani 1 1 d . . . . .
O3 O -0.01857(5) 0.40921(5) 0.08362(5) 0.02152(19) Uani 1 1 d . . . . .
O4 O 0.08044(6) 0.32047(6) 0.10311(6) 0.0275(2) Uani 1 1 d . . . . .
O5 O 0.02006(5) 0.08798(5) 0.10514(5) 0.02102(18) Uani 1 1 d . . . . .
O6 O -0.05686(6) 0.19221(6) 0.03059(5) 0.0314(2) Uani 1 1 d . . . . .
O7 O 0.10953(6) 0.44932(7) 0.02440(6) 0.0257(2) Uani 1 1 d . . . . .
O8 O 0.09173(6) -0.07058(6) 0.08084(6) 0.0247(2) Uani 1 1 d . . . . .
N1 N 0.04810(7) 0.58523(7) 0.10892(7) 0.0248(2) Uani 1 1 d . . . . .
N2 N 0.14259(7) 0.49557(8) 0.36639(7) 0.0284(3) Uani 1 1 d . . . . .
H2A H 0.1038 0.4672 0.3677 0.034 Uiso 1 1 calc R U . . .
N3 N 0.15136(8) 0.02271(8) 0.26621(8) 0.0318(3) Uani 1 1 d . . . . .
H3A H 0.1117 0.0462 0.2275 0.038 Uiso 1 1 calc R U . . .
N4 N 0.07807(7) -0.07219(7) 0.45918(7) 0.0244(2) Uani 1 1 d . . . . .
C1 C 0.03826(11) 0.66752(9) 0.09523(9) 0.0377(4) Uani 1 1 d . . . . .
H1A H 0.0177 0.6867 0.0394 0.045 Uiso 1 1 calc R U . . .
C2 C 0.05716(13) 0.72522(10) 0.16012(10) 0.0493(5) Uani 1 1 d . . . . .
H2B H 0.0498 0.7821 0.1483 0.059 Uiso 1 1 calc R U . . .
C3 C 0.08712(11) 0.69716(10) 0.24258(9) 0.0409(4) Uani 1 1 d . . . . .
H3B H 0.0987 0.7350 0.2871 0.049 Uiso 1 1 calc R U . . .
C4 C 0.10007(8) 0.61243(9) 0.25941(8) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.07980(7) 0.55898(8) 0.19051(8) 0.0231(3) Uani 1 1 d . . . . .
H5A H 0.0885 0.5020 0.2009 0.028 Uiso 1 1 calc R U . . .
C6 C 0.13410(9) 0.58468(10) 0.35107(8) 0.0312(3) Uani 1 1 d . . . . .
H6A H 0.1852 0.6103 0.3786 0.037 Uiso 1 1 calc R U . . .
H6B H 0.1013 0.6065 0.3785 0.037 Uiso 1 1 calc R U . . .
C7 C 0.20965(8) 0.45648(10) 0.37857(9) 0.0310(3) Uani 1 1 d . . . . .
C8 C 0.21562(10) 0.36632(10) 0.40518(10) 0.0369(3) Uani 1 1 d . . . . .
H8A H 0.1705 0.3516 0.4173 0.044 Uiso 1 1 calc R U . . .
H8B H 0.2620 0.3586 0.4568 0.044 Uiso 1 1 calc R U . . .
C9 C 0.21974(10) 0.30874(10) 0.33629(10) 0.0375(3) Uani 1 1 d . . . . .
H9A H 0.1751 0.3192 0.2837 0.045 Uiso 1 1 calc R U . . .
H9B H 0.2666 0.3213 0.3267 0.045 Uiso 1 1 calc R U . . .
C10 C 0.22065(10) 0.21687(11) 0.35991(11) 0.0407(4) Uani 1 1 d . . . . .
H10A H 0.2688 0.2050 0.4082 0.049 Uiso 1 1 calc R U . . .
H10B H 0.1776 0.2062 0.3769 0.049 Uiso 1 1 calc R U . . .
C11 C 0.21399(10) 0.15828(10) 0.28740(11) 0.0398(4) Uani 1 1 d . . . . .
H11A H 0.1663 0.1705 0.2386 0.048 Uiso 1 1 calc R U . . .
H11B H 0.2577 0.1677 0.2711 0.048 Uiso 1 1 calc R U . . .
C12 C 0.21338(9) 0.06842(11) 0.31240(11) 0.0384(4) Uani 1 1 d . . . . .
C13 C 0.15060(12) -0.06637(10) 0.28091(11) 0.0436(4) Uani 1 1 d . . . . .
H13A H 0.1988 -0.0903 0.2819 0.052 Uiso 1 1 calc R U . . .
H13B H 0.1079 -0.0912 0.2334 0.052 Uiso 1 1 calc R U . . .
C14 C 0.14188(8) -0.09037(9) 0.36228(8) 0.0274(3) Uani 1 1 d . . . . .
C15 C 0.18279(10) -0.15700(12) 0.40973(10) 0.0416(4) Uani 1 1 d . . . . .
H15A H 0.2194 -0.1849 0.3949 0.050 Uiso 1 1 calc R U . . .
C16 C 0.16903(12) -0.18216(14) 0.47968(12) 0.0582(6) Uani 1 1 d . . . . .
H16A H 0.1948 -0.2285 0.5111 0.070 Uiso 1 1 calc R U . . .
C17 C 0.11689(10) -0.13819(11) 0.50259(10) 0.0394(4) Uani 1 1 d . . . . .
H17A H 0.1085 -0.1553 0.5502 0.047 Uiso 1 1 calc R U . . .
C18 C 0.09080(9) -0.05035(9) 0.38995(9) 0.0316(3) Uani 1 1 d . . . . .
H18A H 0.0631 -0.0049 0.3585 0.038 Uiso 1 1 calc R U . . .
C19 C 0.02235(7) 0.34459(7) 0.11598(7) 0.0179(2) Uani 1 1 d . . . . .
C20 C 0.00377(7) 0.29503(7) 0.18071(7) 0.0162(2) Uani 1 1 d . . . . .
C21 C 0.0000 0.33750(10) 0.2500 0.0176(3) Uani 1 2 d S T P . .
H21A H 0.0000 0.3957 0.2500 0.021 Uiso 1 2 calc R U P . .
C22 C -0.00018(7) 0.20745(7) 0.17877(7) 0.0161(2) Uani 1 1 d . . . . .
C23 C -0.01248(7) 0.15944(7) 0.09822(7) 0.0179(2) Uani 1 1 d . . . . .
C24 C 0.0000 0.16485(10) 0.2500 0.0173(3) Uani 1 2 d S T P . .
H24A H 0.0000 0.1067 0.2500 0.021 Uiso 1 2 calc R U P . .
H7C H 0.1467(12) 0.4763(13) 0.0539(13) 0.042(5) Uiso 1 1 d . . . . .
H7D H 0.1040(13) 0.4054(15) 0.0489(14) 0.060(7) Uiso 1 1 d . . . . .
H8C H 0.1379(12) -0.0538(12) 0.0967(12) 0.042(5) Uiso 1 1 d . . . . .
H8D H 0.0857(12) -0.1138(14) 0.0476(13) 0.052(6) 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 O7 2.0781(10) 5_565 ?
Co1 O7 2.0782(10) . ?
Co1 O3 2.1593(8) . ?
Co1 O3 2.1593(8) 5_565 ?
Co1 N1 2.1947(11) . ?
Co1 N1 2.1948(11) 5_565 ?
Co2 O8 2.0595(9) . ?
Co2 O8 2.0595(9) 5 ?
Co2 N4 2.1754(11) 6 ?
Co2 N4 2.1754(11) 2 ?
Co2 O5 2.1965(8) 5 ?
Co2 O5 2.1965(8) . ?
O1 C7 1.2382(19) . ?
O2 C12 1.230(2) . ?
O3 C19 1.2731(15) . ?
O4 C19 1.2471(15) . ?
O5 C23 1.2760(15) . ?
O6 C23 1.2423(15) . ?
O7 H7C 0.80(2) . ?
O7 H7D 0.84(2) . ?
O8 H8C 0.84(2) . ?
O8 H8D 0.87(2) . ?
N1 C1 1.3356(18) . ?
N1 C5 1.3509(16) . ?
N2 C7 1.3370(19) . ?
N2 C6 1.4452(19) . ?
N2 H2A 0.8600 . ?
N3 C12 1.331(2) . ?
N3 C13 1.447(2) . ?
N3 H3A 0.8600 . ?
N4 C17 1.3280(18) . ?
N4 C18 1.3429(17) . ?
N4 Co2 2.1755(11) 2 ?
C1 C2 1.378(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.372(2) . ?
C2 H2B 0.9300 . ?
C3 C4 1.385(2) . ?
C3 H3B 0.9300 . ?
C4 C5 1.3828(18) . ?
C4 C6 1.5087(18) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.502(2) . ?
C8 C9 1.521(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.521(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.520(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.500(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.5138(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.373(2) . ?
C14 C18 1.376(2) . ?
C15 C16 1.379(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.375(2) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.5087(15) . ?
C20 C21 1.3921(13) . ?
C20 C22 1.4012(17) . ?
C21 C20 1.3921(13) 2 ?
C21 H21A 0.9300 . ?
C22 C24 1.3952(13) . ?
C22 C23 1.5142(15) . ?
C24 C22 1.3951(13) 2 ?
C24 H24A 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
O7 Co1 O7 180.0 5_565 . ?
O7 Co1 O3 89.67(4) 5_565 . ?
O7 Co1 O3 90.33(4) . . ?
O7 Co1 O3 90.33(4) 5_565 5_565 ?
O7 Co1 O3 89.67(4) . 5_565 ?
O3 Co1 O3 180.0 . 5_565 ?
O7 Co1 N1 88.20(4) 5_565 . ?
O7 Co1 N1 91.80(4) . . ?
O3 Co1 N1 88.40(4) . . ?
O3 Co1 N1 91.60(4) 5_565 . ?
O7 Co1 N1 91.80(4) 5_565 5_565 ?
O7 Co1 N1 88.20(4) . 5_565 ?
O3 Co1 N1 91.60(4) . 5_565 ?
O3 Co1 N1 88.40(4) 5_565 5_565 ?
N1 Co1 N1 180.0 . 5_565 ?
O8 Co2 O8 180.00(7) . 5 ?
O8 Co2 N4 91.37(4) . 6 ?
O8 Co2 N4 88.63(4) 5 6 ?
O8 Co2 N4 88.63(4) . 2 ?
O8 Co2 N4 91.37(4) 5 2 ?
N4 Co2 N4 180.00(7) 6 2 ?
O8 Co2 O5 91.62(4) . 5 ?
O8 Co2 O5 88.38(4) 5 5 ?
N4 Co2 O5 89.75(4) 6 5 ?
N4 Co2 O5 90.25(4) 2 5 ?
O8 Co2 O5 88.38(4) . . ?
O8 Co2 O5 91.62(4) 5 . ?
N4 Co2 O5 90.25(4) 6 . ?
N4 Co2 O5 89.75(4) 2 . ?
O5 Co2 O5 180.0 5 . ?
C19 O3 Co1 127.49(8) . . ?
C23 O5 Co2 125.13(8) . . ?
Co1 O7 H7C 116.9(14) . . ?
Co1 O7 H7D 97.0(15) . . ?
H7C O7 H7D 112(2) . . ?
Co2 O8 H8C 121.1(13) . . ?
Co2 O8 H8D 97.8(13) . . ?
H8C O8 H8D 108.5(18) . . ?
C1 N1 C5 117.45(11) . . ?
C1 N1 Co1 118.69(9) . . ?
C5 N1 Co1 123.46(9) . . ?
C7 N2 C6 121.15(13) . . ?
C7 N2 H2A 119.4 . . ?
C6 N2 H2A 119.4 . . ?
C12 N3 C13 120.14(14) . . ?
C12 N3 H3A 119.9 . . ?
C13 N3 H3A 119.9 . . ?
C17 N4 C18 116.98(12) . . ?
C17 N4 Co2 121.78(9) . 2 ?
C18 N4 Co2 121.21(9) . 2 ?
N1 C1 C2 122.91(14) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 118.78(15) . . ?
C3 C2 H2B 120.6 . . ?
C1 C2 H2B 120.6 . . ?
C2 C3 C4 120.00(14) . . ?
C2 C3 H3B 120.0 . . ?
C4 C3 H3B 120.0 . . ?
C5 C4 C3 117.36(12) . . ?
C5 C4 C6 124.54(13) . . ?
C3 C4 C6 118.09(12) . . ?
N1 C5 C4 123.45(12) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C4 116.71(12) . . ?
N2 C6 H6A 108.1 . . ?
C4 C6 H6A 108.1 . . ?
N2 C6 H6B 108.1 . . ?
C4 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
O1 C7 N2 121.18(14) . . ?
O1 C7 C8 122.14(14) . . ?
N2 C7 C8 116.64(13) . . ?
C7 C8 C9 111.43(12) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 112.11(13) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 112.87(13) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 111.35(14) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O2 C12 N3 121.35(16) . . ?
O2 C12 C11 121.36(17) . . ?
N3 C12 C11 117.26(14) . . ?
N3 C13 C14 114.91(12) . . ?
N3 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N3 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C18 117.02(13) . . ?
C15 C14 C13 120.32(14) . . ?
C18 C14 C13 122.57(14) . . ?
C14 C15 C16 119.33(14) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C17 C16 C15 119.49(15) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
N4 C17 C16 122.42(14) . . ?
N4 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
N4 C18 C14 124.70(13) . . ?
N4 C18 H18A 117.6 . . ?
C14 C18 H18A 117.6 . . ?
O4 C19 O3 125.87(11) . . ?
O4 C19 C20 115.68(10) . . ?
O3 C19 C20 118.31(10) . . ?
C21 C20 C22 119.16(10) . . ?
C21 C20 C19 118.22(10) . . ?
C22 C20 C19 122.14(10) . . ?
C20 C21 C20 121.65(15) . 2 ?
C20 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 2 . ?
C24 C22 C20 118.98(10) . . ?
C24 C22 C23 119.74(10) . . ?
C20 C22 C23 121.01(9) . . ?
O6 C23 O5 125.51(11) . . ?
O6 C23 C22 116.18(10) . . ?
O5 C23 C22 118.22(10) . . ?
C22 C24 C22 121.61(15) 2 . ?
C22 C24 H24A 119.2 2 . ?
C22 C24 H24A 119.2 . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.059


####################################################################### 
# 
# 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 2223974'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 Co N6 O11'
_chemical_formula_weight         661.49

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      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                   18.0308(12)
_cell_length_b                   8.2801(6)
_cell_length_c                   19.3320(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.4994(17)
_cell_angle_gamma                90
_cell_volume                     2781.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             1372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33470
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.186
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6920
_reflns_number_gt                5322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0488P)²+1.3098P] 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         6920
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Co Co 0.80425(2) 0.42856(3) 0.30667(2) 0.00866(8) Uani 1 1 d . . . . .
O1 O 0.38031(8) 0.70167(17) 0.07518(8) 0.0159(3) Uani 1 1 d . . . . .
O2 O 0.34664(8) 0.29077(18) 0.03431(9) 0.0168(3) Uani 1 1 d . . . . .
O3 O 0.52614(8) 0.18010(18) 0.04941(8) 0.0145(3) Uani 1 1 d . . . . .
O4 O 0.80737(8) 0.32599(18) 0.40274(7) 0.0125(3) Uani 1 1 d . . . . .
O5 O 0.83164(8) 0.28033(18) 0.51881(8) 0.0138(3) Uani 1 1 d . . . . .
O6 O 0.98113(8) 0.80028(17) 0.63011(8) 0.0122(3) Uani 1 1 d . . . . .
O7 O 1.08634(8) 0.66324(18) 0.68334(7) 0.0133(3) Uani 1 1 d . . . . .
O8 O 0.81424(8) 0.51776(17) 0.20802(8) 0.0120(3) Uani 1 1 d . . . . .
H8B H 0.848553 0.464002 0.195302 0.014 Uiso 1 1 d R U . . .
H8A H 0.827352 0.616622 0.212583 0.014 Uiso 1 1 d R U . . .
N1 N 0.68365(10) 0.4956(2) 0.28348(9) 0.0119(4) Uani 1 1 d . . . . .
N2 N 0.46568(10) 0.4951(2) 0.08154(9) 0.0131(4) Uani 1 1 d . . . . .
H2A H 0.470750 0.394023 0.073636 0.016 Uiso 1 1 calc R U . . .
N3 N 0.26195(9) 0.4995(2) 0.01235(9) 0.0101(3) Uani 1 1 d . . . . .
H3A H 0.256194 0.602490 0.013611 0.012 Uiso 1 1 calc R U . . .
N4 N 0.15943(10) 0.1579(2) 0.13982(9) 0.0100(3) Uani 1 1 d . . . . .
N5 N 0.75566(10) 0.2024(2) 0.25128(9) 0.0119(4) Uani 1 1 d . . . . .
N6 N 0.60176(10) -0.0218(2) 0.02675(9) 0.0115(4) Uani 1 1 d . . . . .
H6A H 0.602114 -0.116577 0.008633 0.014 Uiso 1 1 calc R U . . .
C1 C 0.64129(12) 0.4939(3) 0.33080(12) 0.0151(4) Uani 1 1 d . . . . .
H1A H 0.665285 0.468572 0.378390 0.018 Uiso 1 1 calc R U . . .
C2 C 0.56315(13) 0.5284(3) 0.31187(13) 0.0217(5) Uani 1 1 d . . . . .
H2B H 0.535874 0.529346 0.346464 0.026 Uiso 1 1 calc R U . . .
C3 C 0.52618(13) 0.5614(3) 0.24043(12) 0.0195(5) Uani 1 1 d . . . . .
H3B H 0.473834 0.584739 0.226424 0.023 Uiso 1 1 calc R U . . .
C4 C 0.56927(12) 0.5590(2) 0.19003(12) 0.0125(4) Uani 1 1 d . . . . .
C5 C 0.64701(12) 0.5273(2) 0.21456(11) 0.0110(4) Uani 1 1 d . . . . .
H5A H 0.675954 0.527919 0.181312 0.013 Uiso 1 1 calc R U . . .
C6 C 0.53370(12) 0.5924(3) 0.11151(11) 0.0145(4) Uani 1 1 d . . . . .
H6B H 0.519897 0.705723 0.105418 0.017 Uiso 1 1 calc R U . . .
H6C H 0.571488 0.571046 0.085145 0.017 Uiso 1 1 calc R U . . .
C7 C 0.39520(11) 0.5603(2) 0.06601(11) 0.0099(4) Uani 1 1 d . . . . .
C8 C 0.33171(11) 0.4364(2) 0.03559(11) 0.0104(4) Uani 1 1 d . . . . .
C9 C 0.19458(11) 0.3968(2) -0.01544(11) 0.0111(4) Uani 1 1 d . . . . .
H9A H 0.209552 0.302405 -0.038180 0.013 Uiso 1 1 calc R U . . .
H9B H 0.156497 0.455752 -0.051558 0.013 Uiso 1 1 calc R U . . .
C10 C 0.15935(11) 0.3435(2) 0.04353(11) 0.0091(4) Uani 1 1 d . . . . .
C11 C 0.09517(12) 0.4207(2) 0.05439(11) 0.0117(4) Uani 1 1 d . . . . .
H11A H 0.073847 0.508856 0.026250 0.014 Uiso 1 1 calc R U . . .
C12 C 0.06312(12) 0.3653(3) 0.10750(11) 0.0126(4) Uani 1 1 d . . . . .
H12A H 0.019858 0.415008 0.115394 0.015 Uiso 1 1 calc R U . . .
C13 C 0.09675(12) 0.2342(2) 0.14869(11) 0.0115(4) Uani 1 1 d . . . . .
H13A H 0.074907 0.197231 0.184211 0.014 Uiso 1 1 calc R U . . .
C14 C 0.18943(11) 0.2142(2) 0.08770(11) 0.0104(4) Uani 1 1 d . . . . .
H14A H 0.232930 0.163200 0.080954 0.012 Uiso 1 1 calc R U . . .
C15 C 0.73384(12) 0.1895(2) 0.17937(11) 0.0116(4) Uani 1 1 d . . . . .
H15A H 0.746939 0.272839 0.152594 0.014 Uiso 1 1 calc R U . . .
C16 C 0.69296(11) 0.0596(2) 0.14261(11) 0.0115(4) Uani 1 1 d . . . . .
C17 C 0.67367(14) -0.0633(3) 0.18273(13) 0.0205(5) Uani 1 1 d . . . . .
H17A H 0.646368 -0.152519 0.160094 0.025 Uiso 1 1 calc R U . . .
C18 C 0.69529(15) -0.0529(3) 0.25724(13) 0.0252(6) Uani 1 1 d . . . . .
H18A H 0.682298 -0.134347 0.284988 0.030 Uiso 1 1 calc R U . . .
C19 C 0.73651(13) 0.0808(3) 0.28940(12) 0.0176(5) Uani 1 1 d . . . . .
H19A H 0.751531 0.086864 0.339245 0.021 Uiso 1 1 calc R U . . .
C20 C 0.67479(11) 0.0553(3) 0.06164(11) 0.0123(4) Uani 1 1 d . . . . .
H20A H 0.673977 0.165085 0.043976 0.015 Uiso 1 1 calc R U . . .
H20B H 0.715760 -0.001823 0.048099 0.015 Uiso 1 1 calc R U . . .
C21 C 0.53470(12) 0.0495(2) 0.02203(11) 0.0101(4) Uani 1 1 d . . . . .
C22 C 0.85081(11) 0.3351(2) 0.46589(11) 0.0083(4) Uani 1 1 d . . . . .
C23 C 0.92841(11) 0.4181(2) 0.48047(11) 0.0082(4) Uani 1 1 d . . . . .
C24 C 0.94948(11) 0.5159(2) 0.54116(11) 0.0087(4) Uani 1 1 d . . . . .
H24A H 0.915237 0.527359 0.569265 0.010 Uiso 1 1 calc R U . . .
C25 C 1.01933(11) 0.5970(2) 0.56160(10) 0.0083(4) Uani 1 1 d . . . . .
C26 C 1.03134(11) 0.6962(2) 0.62952(11) 0.0085(4) Uani 1 1 d . . . . .
O9 O 0.85291(9) 0.81379(18) 0.16903(8) 0.0169(3) Uani 1 1 d . . . . .
H9C H 0.863363 0.888224 0.200425 0.025 Uiso 1 1 d R U . . .
H9D H 0.891643 0.797294 0.152765 0.025 Uiso 1 1 d R U . . .
O10 O 0.90158(8) 0.31299(18) 0.15561(8) 0.0147(3) Uani 1 1 d . . . . .
H10A H 0.884348 0.315285 0.110169 0.018 Uiso 1 1 d R U . . .
H10B H 0.894758 0.219395 0.170889 0.022 Uiso 1 1 d R U . . .
O11 O 1.03044(9) 0.96174(18) 0.75996(8) 0.0160(3) Uani 1 1 d . . . . .
H11C H 1.016010 0.909593 0.720784 0.019 Uiso 1 1 d R U . . .
H11B H 0.995560 1.029661 0.761435 0.019 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O4 2.0293(14) . ?
Co O7 2.0744(15) 3_766 ?
Co O8 2.0972(15) . ?
Co N1 2.1718(17) . ?
Co N4 2.1778(17) 2_655 ?
Co N5 2.2179(17) . ?
O1 C7 1.225(2) . ?
O2 C8 1.237(2) . ?
O3 C21 1.232(2) . ?
O4 C22 1.264(2) . ?
O5 C22 1.250(2) . ?
O6 C26 1.252(2) . ?
O7 C26 1.261(2) . ?
O8 H8B 0.8501 . ?
O8 H8A 0.8500 . ?
N1 C1 1.339(3) . ?
N1 C5 1.345(3) . ?
N2 C7 1.339(3) . ?
N2 C6 1.452(3) . ?
N2 H2A 0.8600 . ?
N3 C8 1.325(3) . ?
N3 C9 1.462(2) . ?
N3 H3A 0.8600 . ?
N4 C13 1.345(3) . ?
N4 C14 1.348(3) . ?
N5 C15 1.344(3) . ?
N5 C19 1.346(3) . ?
N6 C21 1.327(3) . ?
N6 C20 1.457(3) . ?
N6 H6A 0.8600 . ?
C1 C2 1.387(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.391(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.399(3) . ?
C3 H3B 0.9300 . ?
C4 C5 1.380(3) . ?
C4 C6 1.507(3) . ?
C5 H5A 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.532(3) . ?
C9 C10 1.511(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.386(3) . ?
C10 C14 1.387(3) . ?
C11 C12 1.384(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(3) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.379(3) . ?
C16 C20 1.512(3) . ?
C17 C18 1.391(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.385(3) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C21 1.547(4) 3_655 ?
C22 C23 1.516(3) . ?
C23 C24 1.392(3) . ?
C23 C25 1.405(3) 3_766 ?
C24 C25 1.388(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.515(3) . ?
O9 H9C 0.8501 . ?
O9 H9D 0.8500 . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8500 . ?
O11 H11C 0.8500 . ?
O11 H11B 0.8498 . ?

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 Co O7 88.18(6) . 3_766 ?
O4 Co O8 172.53(6) . . ?
O7 Co O8 84.44(6) 3_766 . ?
O4 Co N1 94.43(6) . . ?
O7 Co N1 171.00(6) 3_766 . ?
O8 Co N1 92.68(6) . . ?
O4 Co N4 89.94(6) . 2_655 ?
O7 Co N4 96.75(6) 3_766 2_655 ?
O8 Co N4 92.11(6) . 2_655 ?
N1 Co N4 91.87(6) . 2_655 ?
O4 Co N5 89.96(6) . . ?
O7 Co N5 88.78(6) 3_766 . ?
O8 Co N5 88.69(6) . . ?
N1 Co N5 82.62(6) . . ?
N4 Co N5 174.46(6) 2_655 . ?
C22 O4 Co 135.82(13) . . ?
C26 O7 Co 132.45(13) . 3_766 ?
Co O8 H8B 108.9 . . ?
Co O8 H8A 109.5 . . ?
H8B O8 H8A 109.3 . . ?
C1 N1 C5 117.36(18) . . ?
C1 N1 Co 125.35(14) . . ?
C5 N1 Co 117.00(14) . . ?
C7 N2 C6 121.05(18) . . ?
C7 N2 H2A 119.5 . . ?
C6 N2 H2A 119.5 . . ?
C8 N3 C9 121.03(17) . . ?
C8 N3 H3A 119.5 . . ?
C9 N3 H3A 119.5 . . ?
C13 N4 C14 116.85(17) . . ?
C13 N4 Co 120.35(14) . 2_645 ?
C14 N4 Co 121.78(13) . 2_645 ?
C15 N5 C19 117.38(18) . . ?
C15 N5 Co 122.35(14) . . ?
C19 N5 Co 119.54(14) . . ?
C21 N6 C20 122.09(17) . . ?
C21 N6 H6A 119.0 . . ?
C20 N6 H6A 119.0 . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2B 120.5 . . ?
C3 C2 H2B 120.5 . . ?
C2 C3 C4 118.7(2) . . ?
C2 C3 H3B 120.6 . . ?
C4 C3 H3B 120.6 . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 C6 120.06(19) . . ?
C3 C4 C6 122.18(19) . . ?
N1 C5 C4 124.23(19) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
N2 C6 C4 112.76(17) . . ?
N2 C6 H6B 109.0 . . ?
C4 C6 H6B 109.0 . . ?
N2 C6 H6C 109.0 . . ?
C4 C6 H6C 109.0 . . ?
H6B C6 H6C 107.8 . . ?
O1 C7 N2 125.76(19) . . ?
O1 C7 C8 121.68(18) . . ?
N2 C7 C8 112.55(17) . . ?
O2 C8 N3 124.72(19) . . ?
O2 C8 C7 121.05(18) . . ?
N3 C8 C7 114.23(18) . . ?
N3 C9 C10 111.59(16) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C14 117.89(19) . . ?
C11 C10 C9 121.05(18) . . ?
C14 C10 C9 121.06(18) . . ?
C12 C11 C10 119.38(19) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 118.71(19) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
N4 C13 C12 123.23(19) . . ?
N4 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
N4 C14 C10 123.94(18) . . ?
N4 C14 H14A 118.0 . . ?
C10 C14 H14A 118.0 . . ?
N5 C15 C16 124.05(19) . . ?
N5 C15 H15A 118.0 . . ?
C16 C15 H15A 118.0 . . ?
C17 C16 C15 117.6(2) . . ?
C17 C16 C20 123.20(19) . . ?
C15 C16 C20 119.15(19) . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
N5 C19 C18 122.5(2) . . ?
N5 C19 H19A 118.7 . . ?
C18 C19 H19A 118.7 . . ?
N6 C20 C16 114.13(17) . . ?
N6 C20 H20A 108.7 . . ?
C16 C20 H20A 108.7 . . ?
N6 C20 H20B 108.7 . . ?
C16 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
O3 C21 N6 125.31(19) . . ?
O3 C21 C21 121.7(2) . 3_655 ?
N6 C21 C21 113.0(2) . 3_655 ?
O5 C22 O4 122.22(18) . . ?
O5 C22 C23 117.12(17) . . ?
O4 C22 C23 120.63(17) . . ?
C24 C23 C25 117.74(18) . 3_766 ?
C24 C23 C22 116.79(17) . . ?
C25 C23 C22 125.47(18) 3_766 . ?
C25 C24 C23 122.94(18) . . ?
C25 C24 H24A 118.5 . . ?
C23 C24 H24A 118.5 . . ?
C24 C25 C23 119.33(18) . 3_766 ?
C24 C25 C26 114.70(17) . . ?
C23 C25 C26 125.97(18) 3_766 . ?
O6 C26 O7 123.55(18) . . ?
O6 C26 C25 116.42(17) . . ?
O7 C26 C25 119.79(17) . . ?
H9C O9 H9D 109.5 . . ?
H10A O10 H10B 109.4 . . ?
H11C O11 H11B 108.2 . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.078


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2223973'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 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            'C19 H19 Co N4 O8'
_chemical_formula_weight         490.31

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                   9.0051(7)
_cell_length_b                   9.5140(7)
_cell_length_c                   12.5164(10)
_cell_angle_alpha                90.610(3)
_cell_angle_beta                 99.380(3)
_cell_angle_gamma                109.122(3)
_cell_volume                     997.26(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.918
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18435
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.653
_diffrn_reflns_theta_max         28.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4903
_reflns_number_gt                4556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0279P)²+0.5715P] 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         4903
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Co Co 1.11745(2) -0.51217(2) 1.35129(2) 0.01475(5) Uani 1 1 d . . . . .
O1 O 1.35036(19) 0.1259(2) 1.25904(10) 0.0552(4) Uani 1 1 d . . . . .
O2 O 1.36043(16) 0.09737(17) 0.98169(9) 0.0438(3) Uani 1 1 d . . . . .
O3 O 0.91225(11) -0.65486(10) 1.41626(7) 0.01884(18) Uani 1 1 d . . . . .
O4 O 0.91302(12) -0.67913(10) 1.59365(8) 0.0221(2) Uani 1 1 d . . . . .
O5 O 1.13558(12) -0.70693(10) 1.30589(8) 0.0221(2) Uani 1 1 d . . . . .
O6 O 0.96815(13) -0.91634(12) 1.21743(8) 0.0274(2) Uani 1 1 d . . . . .
O7 O 1.26299(14) -0.50353(13) 1.50988(9) 0.0254(2) Uani 1 1 d . . . . .
O8 O 1.44147(15) 0.28392(16) 1.46954(10) 0.0437(3) Uani 1 1 d . . . . .
H8C H 1.4152 0.2370 1.4075 0.052 Uiso 1 1 d R U . . .
H8D H 1.3677 0.3176 1.4790 0.052 Uiso 1 1 d R U . . .
N1 N 1.33627(13) -0.39452(13) 1.29614(9) 0.0203(2) Uani 1 1 d . . . . .
N2 N 1.51380(14) 0.04512(14) 1.17464(10) 0.0244(2) Uani 1 1 d . . . . .
H2A H 1.5419 0.0346 1.1134 0.029 Uiso 1 1 calc R U . . .
N3 N 1.19856(16) 0.17973(14) 1.06836(10) 0.0262(3) Uani 1 1 d . . . . .
H3A H 1.1866 0.2091 1.1306 0.031 Uiso 1 1 calc R U . . .
N4 N 1.03752(14) 0.49808(13) 0.79842(9) 0.0208(2) Uani 1 1 d . . . . .
C1 C 1.39391(16) -0.24520(15) 1.29699(11) 0.0220(3) Uani 1 1 d . . . . .
H1A H 1.3301 -0.1916 1.3139 0.026 Uiso 1 1 calc R U . . .
C2 C 1.54336(16) -0.16633(15) 1.27400(11) 0.0217(3) Uani 1 1 d . . . . .
C3 C 1.63948(17) -0.24620(18) 1.25096(13) 0.0282(3) Uani 1 1 d . . . . .
H3B H 1.7408 -0.1971 1.2359 0.034 Uiso 1 1 calc R U . . .
C4 C 1.58236(19) -0.40035(18) 1.25064(14) 0.0310(3) Uani 1 1 d . . . . .
H4B H 1.6452 -0.4561 1.2358 0.037 Uiso 1 1 calc R U . . .
C5 C 1.43090(18) -0.47021(16) 1.27263(12) 0.0246(3) Uani 1 1 d . . . . .
H5A H 1.3928 -0.5738 1.2711 0.029 Uiso 1 1 calc R U . . .
C6 C 1.59657(17) 0.00135(16) 1.27198(13) 0.0264(3) Uani 1 1 d . . . . .
H6A H 1.5742 0.0436 1.3359 0.032 Uiso 1 1 calc R U . . .
H6B H 1.7109 0.0402 1.2734 0.032 Uiso 1 1 calc R U . . .
C7 C 1.39743(18) 0.10026(16) 1.17693(11) 0.0247(3) Uani 1 1 d . . . . .
C8 C 1.31678(17) 0.12650(16) 1.06419(11) 0.0233(3) Uani 1 1 d . . . . .
C9 C 1.08844(18) 0.19067(16) 0.97268(12) 0.0266(3) Uani 1 1 d . . . . .
H9A H 0.9806 0.1524 0.9878 0.032 Uiso 1 1 calc R U . . .
H9B H 1.0951 0.1273 0.9137 0.032 Uiso 1 1 calc R U . . .
C10 C 1.11773(16) 0.34729(15) 0.93522(11) 0.0214(3) Uani 1 1 d . . . . .
C11 C 1.2285(2) 0.47391(19) 0.99094(14) 0.0367(4) Uani 1 1 d . . . . .
H11A H 1.2932 0.4669 1.0552 0.044 Uiso 1 1 calc R U . . .
C12 C 1.2425(2) 0.61231(19) 0.95007(15) 0.0418(4) Uani 1 1 d . . . . .
H12A H 1.3167 0.6988 0.9867 0.050 Uiso 1 1 calc R U . . .
C13 C 1.1449(2) 0.61970(17) 0.85444(13) 0.0310(3) Uani 1 1 d . . . . .
H13A H 1.1541 0.7126 0.8280 0.037 Uiso 1 1 calc R U . . .
C14 C 1.02589(17) 0.36551(15) 0.83918(11) 0.0216(3) Uani 1 1 d . . . . .
H14A H 0.9517 0.2806 0.8007 0.026 Uiso 1 1 calc R U . . .
C15 C 0.92958(14) -0.72139(13) 1.50192(10) 0.0152(2) Uani 1 1 d . . . . .
C16 C 0.96933(15) -0.86362(13) 1.49733(10) 0.0154(2) Uani 1 1 d . . . . .
C17 C 0.95412(16) -0.94912(14) 1.58764(10) 0.0174(2) Uani 1 1 d . . . . .
H17A H 0.9231 -0.9144 1.6471 0.021 Uiso 1 1 calc R U . . .
C18 C 1.01651(15) -0.91566(13) 1.40767(10) 0.0151(2) Uani 1 1 d . . . . .
C19 C 1.03884(15) -0.83966(14) 1.30252(10) 0.0158(2) Uani 1 1 d . . . . .
H7D H 1.351(3) -0.440(3) 1.5137(18) 0.046(6) Uiso 1 1 d . . . . .
H7C H 1.220(3) -0.471(3) 1.551(2) 0.064(8) 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
Co O5 1.9972(9) . ?
Co O4 2.0554(9) 2_748 ?
Co N1 2.1511(11) . ?
Co O7 2.1777(11) . ?
Co N4 2.1800(11) 2_757 ?
Co O3 2.1883(9) . ?
O1 C7 1.2247(18) . ?
O2 C8 1.2227(18) . ?
O3 C15 1.2645(15) . ?
O4 C15 1.2599(15) . ?
O4 Co 2.0554(9) 2_748 ?
O5 C19 1.2734(16) . ?
O6 C19 1.2369(16) . ?
O7 H7D 0.81(2) . ?
O7 H7C 0.81(3) . ?
O8 H8C 0.8499 . ?
O8 H8D 0.8500 . ?
N1 C1 1.3426(18) . ?
N1 C5 1.3456(18) . ?
N2 C7 1.3206(18) . ?
N2 C6 1.4600(18) . ?
N2 H2A 0.8600 . ?
N3 C8 1.3279(18) . ?
N3 C9 1.4532(18) . ?
N3 H3A 0.8600 . ?
N4 C13 1.3395(19) . ?
N4 C14 1.3441(17) . ?
N4 Co 2.1800(11) 2_757 ?
C1 C2 1.3879(19) . ?
C1 H1A 0.9300 . ?
C2 C3 1.385(2) . ?
C2 C6 1.5097(19) . ?
C3 C4 1.386(2) . ?
C3 H3B 0.9300 . ?
C4 C5 1.382(2) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.5405(19) . ?
C9 C10 1.5190(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.379(2) . ?
C10 C14 1.3904(18) . ?
C11 C12 1.392(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.382(2) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.5116(16) . ?
C16 C17 1.3983(17) . ?
C16 C18 1.4023(17) . ?
C17 C18 1.3956(16) 2_738 ?
C17 H17A 0.9300 . ?
C18 C17 1.3957(16) 2_738 ?
C18 C19 1.5187(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co O4 175.38(4) . 2_748 ?
O5 Co N1 90.40(4) . . ?
O4 Co N1 93.90(4) 2_748 . ?
O5 Co O7 92.20(4) . . ?
O4 Co O7 86.33(4) 2_748 . ?
N1 Co O7 86.85(5) . . ?
O5 Co N4 95.02(4) . 2_757 ?
O4 Co N4 86.31(4) 2_748 2_757 ?
N1 Co N4 95.05(4) . 2_757 ?
O7 Co N4 172.51(4) . 2_757 ?
O5 Co O3 83.20(4) . . ?
O4 Co O3 92.37(4) 2_748 . ?
N1 Co O3 171.63(4) . . ?
O7 Co O3 88.01(4) . . ?
N4 Co O3 90.89(4) 2_757 . ?
C15 O3 Co 121.65(8) . . ?
C15 O4 Co 131.97(8) . 2_748 ?
C19 O5 Co 131.12(8) . . ?
Co O7 H7D 110.5(16) . . ?
Co O7 H7C 104.2(18) . . ?
H7D O7 H7C 105(2) . . ?
H8C O8 H8D 108.3 . . ?
C1 N1 C5 117.35(12) . . ?
C1 N1 Co 122.78(9) . . ?
C5 N1 Co 119.32(9) . . ?
C7 N2 C6 122.56(13) . . ?
C7 N2 H2A 118.7 . . ?
C6 N2 H2A 118.7 . . ?
C8 N3 C9 123.10(13) . . ?
C8 N3 H3A 118.4 . . ?
C9 N3 H3A 118.4 . . ?
C13 N4 C14 117.42(12) . . ?
C13 N4 Co 121.94(9) . 2_757 ?
C14 N4 Co 120.63(9) . 2_757 ?
N1 C1 C2 123.70(13) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 118.05(13) . . ?
C3 C2 C6 121.51(13) . . ?
C1 C2 C6 120.43(13) . . ?
C2 C3 C4 118.99(13) . . ?
C2 C3 H3B 120.5 . . ?
C4 C3 H3B 120.5 . . ?
C5 C4 C3 119.20(14) . . ?
C5 C4 H4B 120.4 . . ?
C3 C4 H4B 120.4 . . ?
N1 C5 C4 122.69(14) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
N2 C6 C2 110.58(12) . . ?
N2 C6 H6A 109.5 . . ?
C2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
O1 C7 N2 125.11(14) . . ?
O1 C7 C8 120.71(13) . . ?
N2 C7 C8 114.15(12) . . ?
O2 C8 N3 125.87(13) . . ?
O2 C8 C7 121.04(13) . . ?
N3 C8 C7 113.09(12) . . ?
N3 C9 C10 114.78(13) . . ?
N3 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N3 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C14 117.37(13) . . ?
C11 C10 C9 124.34(13) . . ?
C14 C10 C9 118.29(13) . . ?
C10 C11 C12 119.36(14) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C13 C12 C11 119.21(15) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
N4 C13 C12 122.47(14) . . ?
N4 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
N4 C14 C10 124.18(13) . . ?
N4 C14 H14A 117.9 . . ?
C10 C14 H14A 117.9 . . ?
O4 C15 O3 124.47(11) . . ?
O4 C15 C16 115.78(11) . . ?
O3 C15 C16 119.74(11) . . ?
C17 C16 C18 118.65(11) . . ?
C17 C16 C15 117.32(11) . . ?
C18 C16 C15 124.02(11) . . ?
C18 C17 C16 122.83(11) 2_738 . ?
C18 C17 H17A 118.6 2_738 . ?
C16 C17 H17A 118.6 . . ?
C17 C18 C16 118.52(11) 2_738 . ?
C17 C18 C19 115.01(11) 2_738 . ?
C16 C18 C19 126.47(11) . . ?
O6 C19 O5 123.92(12) . . ?
O6 C19 C18 116.60(11) . . ?
O5 C19 C18 119.29(11) . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.052


