# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2369132'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-08-13 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            'C29 H28 Co N4 O8'
_chemical_formula_weight         619.48

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                   10.1343(9)
_cell_length_b                   10.7473(9)
_cell_length_c                   13.9008(12)
_cell_angle_alpha                71.026(2)
_cell_angle_beta                 88.874(2)
_cell_angle_gamma                82.993(2)
_cell_volume                     1420.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6039
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.26

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             642
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.662
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6284
_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            20209
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         28.448
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7105
_reflns_number_gt                4796
_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)+(0.0369P)²+0.4742P] 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         7105
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.29086(3) 0.87543(4) 0.40906(3) 0.01378(10) Uani 1 1 d . . . . .
O1 O 0.54966(18) 0.76749(19) 0.09004(14) 0.0243(5) Uani 1 1 d . . . . .
O2 O 0.85558(18) 0.64391(19) 0.22007(15) 0.0243(5) Uani 1 1 d . . . . .
O3 O 0.25781(17) 0.80761(17) 0.56348(13) 0.0166(4) Uani 1 1 d . . . . .
O4 O 0.44188(17) 0.86216(17) 0.61879(13) 0.0174(4) Uani 1 1 d . . . . .
O5 O 0.24994(17) 0.07894(17) 1.38507(13) 0.0160(4) Uani 1 1 d . . . . .
O6 O 0.31262(17) 0.01806(17) 1.25293(13) 0.0160(4) Uani 1 1 d . . . . .
O7 O 0.49674(16) 0.88166(17) 0.42747(13) 0.0172(4) Uani 1 1 d . . . . .
H7A H 0.511329 0.877995 0.488396 0.021 Uiso 1 1 d R U . . .
H7B H 0.516258 0.955985 0.388646 0.021 Uiso 1 1 d R U . . .
N1 N 0.3338(2) 0.6804(2) 0.40368(16) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.6194(2) 0.5658(2) 0.20579(18) 0.0219(5) Uani 1 1 d . . . . .
H2A H 0.688098 0.514084 0.236625 0.026 Uiso 1 1 calc R U . . .
N3 N 0.7866(2) 0.8512(2) 0.11240(16) 0.0182(5) Uani 1 1 d . . . . .
H3A H 0.725448 0.898809 0.069565 0.022 Uiso 1 1 calc R U . . .
N4 N 1.0882(2) 0.8744(2) 0.37021(16) 0.0153(5) Uani 1 1 d . . . . .
C1 C 0.3936(2) 0.6581(3) 0.3231(2) 0.0170(6) Uani 1 1 d . . . . .
H1A H 0.415696 0.730534 0.269894 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4246(2) 0.5324(3) 0.3146(2) 0.0190(6) Uani 1 1 d . . . . .
C3 C 0.3925(3) 0.4256(3) 0.3954(2) 0.0233(6) Uani 1 1 d . . . . .
H3B H 0.412305 0.339696 0.393229 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3312(3) 0.4473(3) 0.4787(2) 0.0249(7) Uani 1 1 d . . . . .
H4B H 0.309739 0.376364 0.533515 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3019(3) 0.5752(3) 0.4802(2) 0.0210(6) Uani 1 1 d . . . . .
H5A H 0.258538 0.589344 0.535963 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4903(3) 0.5156(3) 0.2202(2) 0.0237(6) Uani 1 1 d . . . . .
H6A H 0.502086 0.422485 0.226099 0.028 Uiso 1 1 calc R U . . .
H6B H 0.433212 0.563036 0.161219 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6352(3) 0.6879(3) 0.1472(2) 0.0183(6) Uani 1 1 d . . . . .
C8 C 0.7730(3) 0.7248(3) 0.1619(2) 0.0184(6) Uani 1 1 d . . . . .
C9 C 0.9015(3) 0.9109(3) 0.12849(19) 0.0186(6) Uani 1 1 d . . . . .
H9A H 0.888473 1.004759 0.089935 0.022 Uiso 1 1 calc R U . . .
H9B H 0.979374 0.871376 0.102519 0.022 Uiso 1 1 calc R U . . .
C10 C 0.9269(2) 0.8941(3) 0.23967(19) 0.0156(5) Uani 1 1 d . . . . .
C11 C 0.8252(3) 0.8917(3) 0.3086(2) 0.0173(6) Uani 1 1 d . . . . .
H11A H 0.737141 0.897761 0.288212 0.021 Uiso 1 1 calc R U . . .
C12 C 0.8563(3) 0.8802(3) 0.4079(2) 0.0175(6) Uani 1 1 d . . . . .
H12A H 0.789719 0.877648 0.455231 0.021 Uiso 1 1 calc R U . . .
C13 C 0.9889(3) 0.8726(3) 0.4355(2) 0.0179(6) Uani 1 1 d . . . . .
H13A H 1.009427 0.865864 0.502056 0.021 Uiso 1 1 calc R U . . .
C14 C 1.0554(3) 0.8837(2) 0.27408(19) 0.0160(6) Uani 1 1 d . . . . .
H14A H 1.123812 0.882899 0.228580 0.019 Uiso 1 1 calc R U . . .
C15 C 0.3292(2) 0.8214(2) 0.63232(19) 0.0143(5) Uani 1 1 d . . . . .
C16 C 0.2774(2) 0.7825(2) 0.73808(19) 0.0135(5) Uani 1 1 d . . . . .
C17 C 0.1543(2) 0.7368(3) 0.7598(2) 0.0184(6) Uani 1 1 d . . . . .
H17A H 0.101687 0.731233 0.707675 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1093(2) 0.6994(3) 0.85868(19) 0.0180(6) Uani 1 1 d . . . . .
H18A H 0.026417 0.669432 0.871962 0.022 Uiso 1 1 calc R U . . .
C19 C 0.1859(3) 0.7059(2) 0.93832(19) 0.0156(5) Uani 1 1 d . . . . .
C20 C 0.3097(2) 0.7521(2) 0.91661(19) 0.0169(6) Uani 1 1 d . . . . .
H20A H 0.362553 0.756959 0.968900 0.020 Uiso 1 1 calc R U . . .
C21 C 0.3540(2) 0.7904(2) 0.81813(19) 0.0163(6) Uani 1 1 d . . . . .
H21A H 0.436147 0.822052 0.804637 0.020 Uiso 1 1 calc R U . . .
C22 C 0.1379(3) 0.6616(3) 1.04592(19) 0.0185(6) Uani 1 1 d . . . . .
H22A H 0.041700 0.679739 1.044101 0.022 Uiso 1 1 calc R U . . .
H22B H 0.172130 0.714950 1.081891 0.022 Uiso 1 1 calc R U . . .
C23 C 0.1765(2) 0.5166(3) 1.10645(19) 0.0146(5) Uani 1 1 d . . . . .
C24 C 0.2429(2) 0.4257(3) 1.06422(19) 0.0164(6) Uani 1 1 d . . . . .
H24A H 0.266181 0.453999 0.996151 0.020 Uiso 1 1 calc R U . . .
C25 C 0.2747(2) 0.2934(3) 1.12270(19) 0.0159(6) Uani 1 1 d . . . . .
H25A H 0.318324 0.233841 1.093407 0.019 Uiso 1 1 calc R U . . .
C26 C 0.2416(2) 0.2499(3) 1.22485(19) 0.0142(5) Uani 1 1 d . . . . .
C27 C 0.1757(2) 0.3413(3) 1.26685(19) 0.0155(6) Uani 1 1 d . . . . .
H27A H 0.153012 0.313401 1.335058 0.019 Uiso 1 1 calc R U . . .
C28 C 0.1437(2) 0.4722(3) 1.20862(19) 0.0158(6) Uani 1 1 d . . . . .
H28A H 0.099684 0.531511 1.237965 0.019 Uiso 1 1 calc R U . . .
C29 C 0.2707(2) 0.1086(3) 1.29102(19) 0.0146(5) Uani 1 1 d . . . . .
O8 O 0.31891(19) -0.04353(19) 1.07242(14) 0.0274(5) Uani 1 1 d . . . . .
H8A H 0.301622 -0.037636 1.130976 0.033 Uiso 1 1 d R U . . .
H8B H 0.380112 -0.107846 1.080596 0.033 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 O3 2.0652(17) . ?
Co O5 2.0921(18) 1_564 ?
Co N1 2.114(2) . ?
Co O7 2.1188(17) . ?
Co N4 2.136(2) 1_455 ?
Co O6 2.2381(17) 1_564 ?
Co C29 2.496(3) 1_564 ?
O1 C7 1.232(3) . ?
O2 C8 1.225(3) . ?
O3 C15 1.268(3) . ?
O4 C15 1.262(3) . ?
O5 C29 1.261(3) . ?
O6 C29 1.278(3) . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8500 . ?
N1 C1 1.338(3) . ?
N1 C5 1.344(3) . ?
N2 C7 1.327(3) . ?
N2 C6 1.461(3) . ?
N2 H2A 0.8600 . ?
N3 C8 1.331(3) . ?
N3 C9 1.450(3) . ?
N3 H3A 0.8600 . ?
N4 C13 1.340(3) . ?
N4 C14 1.352(3) . ?
C1 C2 1.391(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.386(4) . ?
C2 C6 1.514(4) . ?
C3 C4 1.377(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.532(3) . ?
C9 C10 1.520(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.375(3) . ?
C10 C11 1.390(4) . ?
C11 C12 1.384(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.390(3) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.495(3) . ?
C16 C17 1.388(3) . ?
C16 C21 1.400(3) . ?
C17 C18 1.385(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.389(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.397(3) . ?
C19 C22 1.505(3) . ?
C20 C21 1.378(3) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.516(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.391(3) . ?
C23 C24 1.396(4) . ?
C24 C25 1.390(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.391(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.397(4) . ?
C26 C29 1.493(4) . ?
C27 C28 1.378(4) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co O5 98.43(7) . 1_564 ?
O3 Co N1 92.07(8) . . ?
O5 Co N1 169.40(8) 1_564 . ?
O3 Co O7 94.12(7) . . ?
O5 Co O7 91.19(7) 1_564 . ?
N1 Co O7 89.45(7) . . ?
O3 Co N4 93.16(7) . 1_455 ?
O5 Co N4 88.77(7) 1_564 1_455 ?
N1 Co N4 89.24(8) . 1_455 ?
O7 Co N4 172.65(8) . 1_455 ?
O3 Co O6 159.32(7) . 1_564 ?
O5 Co O6 60.96(6) 1_564 1_564 ?
N1 Co O6 108.57(8) . 1_564 ?
O7 Co O6 85.26(6) . 1_564 ?
N4 Co O6 88.30(7) 1_455 1_564 ?
O3 Co C29 128.73(8) . 1_564 ?
O5 Co C29 30.30(7) 1_564 1_564 ?
N1 Co C29 139.16(9) . 1_564 ?
O7 Co C29 89.32(7) . 1_564 ?
N4 Co C29 86.94(8) 1_455 1_564 ?
O6 Co C29 30.71(7) 1_564 1_564 ?
C15 O3 Co 125.88(16) . . ?
C29 O5 Co 92.86(15) . 1_546 ?
C29 O6 Co 85.86(14) . 1_546 ?
Co O7 H7A 108.3 . . ?
Co O7 H7B 108.3 . . ?
H7A O7 H7B 107.5 . . ?
C1 N1 C5 117.9(2) . . ?
C1 N1 Co 120.61(17) . . ?
C5 N1 Co 121.48(19) . . ?
C7 N2 C6 122.8(2) . . ?
C7 N2 H2A 118.6 . . ?
C6 N2 H2A 118.6 . . ?
C8 N3 C9 122.0(2) . . ?
C8 N3 H3A 119.0 . . ?
C9 N3 H3A 119.0 . . ?
C13 N4 C14 117.4(2) . . ?
C13 N4 Co 123.00(17) . 1_655 ?
C14 N4 Co 119.51(17) . 1_655 ?
N1 C1 C2 123.5(2) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 C6 122.3(2) . . ?
C1 C2 C6 120.3(2) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3B 120.2 . . ?
C2 C3 H3B 120.2 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4B 120.3 . . ?
C3 C4 H4B 120.3 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
N2 C6 C2 111.1(2) . . ?
N2 C6 H6A 109.4 . . ?
C2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C2 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 N2 125.7(2) . . ?
O1 C7 C8 122.0(2) . . ?
N2 C7 C8 112.2(2) . . ?
O2 C8 N3 125.9(2) . . ?
O2 C8 C7 120.5(2) . . ?
N3 C8 C7 113.4(2) . . ?
N3 C9 C10 113.3(2) . . ?
N3 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C14 C10 C11 117.9(2) . . ?
C14 C10 C9 119.2(2) . . ?
C11 C10 C9 122.8(2) . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
N4 C13 C12 122.7(2) . . ?
N4 C13 H13A 118.7 . . ?
C12 C13 H13A 118.7 . . ?
N4 C14 C10 123.8(2) . . ?
N4 C14 H14A 118.1 . . ?
C10 C14 H14A 118.1 . . ?
O4 C15 O3 125.0(2) . . ?
O4 C15 C16 117.6(2) . . ?
O3 C15 C16 117.4(2) . . ?
C17 C16 C21 118.4(2) . . ?
C17 C16 C15 121.5(2) . . ?
C21 C16 C15 120.1(2) . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 121.1(2) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C18 C19 C20 118.5(2) . . ?
C18 C19 C22 120.8(2) . . ?
C20 C19 C22 120.7(2) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
C19 C22 C23 115.9(2) . . ?
C19 C22 H22A 108.3 . . ?
C23 C22 H22A 108.3 . . ?
C19 C22 H22B 108.3 . . ?
C23 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C28 C23 C24 118.5(2) . . ?
C28 C23 C22 118.5(2) . . ?
C24 C23 C22 123.0(2) . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C27 118.7(2) . . ?
C25 C26 C29 122.8(2) . . ?
C27 C26 C29 118.5(2) . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C23 120.8(2) . . ?
C27 C28 H28A 119.6 . . ?
C23 C28 H28A 119.6 . . ?
O5 C29 O6 120.1(2) . . ?
O5 C29 C26 119.1(2) . . ?
O6 C29 C26 120.8(2) . . ?
O5 C29 Co 56.84(13) . 1_546 ?
O6 C29 Co 63.43(13) . 1_546 ?
C26 C29 Co 172.97(18) . 1_546 ?
H8A O8 H8B 107.0 . . ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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 2369136'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-08-13 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            'C23 H25 Co N2 O8'
_chemical_formula_weight         516.38

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                   9.834(4)
_cell_length_b                   11.041(5)
_cell_length_c                   11.166(5)
_cell_angle_alpha                85.008(10)
_cell_angle_beta                 76.029(11)
_cell_angle_gamma                85.758(11)
_cell_volume                     1170.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5504
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.55

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.784
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.4519
_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            16162
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.854
_diffrn_reflns_theta_max         25.997
_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             4604
_reflns_number_gt                3170
_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)+(0.0380P)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         4604
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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 0.67233(4) 0.82205(3) 0.50754(4) 0.02468(13) Uani 1 1 d . . . . .
O1 O 0.3878(3) 0.9954(2) 0.1467(2) 0.0536(7) Uani 1 1 d . . . . .
O2 O 0.7401(2) 0.68043(17) 0.60909(17) 0.0345(5) Uani 1 1 d . . . . .
O3 O 0.6113(2) 0.71276(18) 0.79978(18) 0.0358(5) Uani 1 1 d . . . . .
O4 O 0.8710(2) -0.12635(17) 1.38011(17) 0.0305(5) Uani 1 1 d . . . . .
O5 O 0.6706(2) -0.03190(17) 1.36791(17) 0.0301(5) Uani 1 1 d . . . . .
O6 O 0.4708(2) 0.80992(17) 0.62548(18) 0.0343(5) Uani 1 1 d . . . . .
H6C H 0.422786 0.876066 0.617364 0.041 Uiso 1 1 d R U . . .
H6D H 0.477916 0.799836 0.700113 0.041 Uiso 1 1 d R U . . .
O7 O 0.7153(3) 0.9502(2) 0.61662(18) 0.0576(7) Uani 1 1 d . . . . .
H7B H 0.648243 0.963844 0.678851 0.069 Uiso 1 1 d R U . . .
H7C H 0.742343 1.016315 0.576110 0.069 Uiso 1 1 d R U . . .
N1 N 0.6168(2) 0.7063(2) 0.3814(2) 0.0279(6) Uani 1 1 d . . . . .
N2 N 0.4943(3) 0.8386(2) 0.0349(2) 0.0333(6) Uani 1 1 d . . . . .
H2A H 0.555069 0.818871 -0.030770 0.040 Uiso 1 1 calc R U . . .
C1 C 0.5488(3) 0.7529(3) 0.2954(3) 0.0308(7) Uani 1 1 d . . . . .
H1A H 0.526042 0.836204 0.291848 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5105(3) 0.6842(3) 0.2116(3) 0.0287(7) Uani 1 1 d . . . . .
C3 C 0.5436(3) 0.5605(3) 0.2196(3) 0.0367(8) Uani 1 1 d . . . . .
H3A H 0.519544 0.510898 0.165636 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6127(4) 0.5106(3) 0.3080(3) 0.0442(9) Uani 1 1 d . . . . .
H4A H 0.635288 0.427407 0.314109 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6474(3) 0.5857(3) 0.3866(3) 0.0370(8) Uani 1 1 d . . . . .
H5A H 0.693883 0.551563 0.445740 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4269(3) 0.7417(3) 0.1218(3) 0.0385(8) Uani 1 1 d . . . . .
H6A H 0.406781 0.678283 0.074737 0.046 Uiso 1 1 calc R U . . .
H6B H 0.337823 0.774647 0.169118 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4653(3) 0.9558(3) 0.0534(3) 0.0308(7) Uani 1 1 d . . . . .
C8 C 0.7090(3) 0.6589(2) 0.7265(3) 0.0269(7) Uani 1 1 d . . . . .
C9 C 0.7987(3) 0.5590(2) 0.7749(2) 0.0241(7) Uani 1 1 d . . . . .
C10 C 0.8974(3) 0.4900(3) 0.6947(3) 0.0334(8) Uani 1 1 d . . . . .
H10A H 0.908782 0.506012 0.609796 0.040 Uiso 1 1 calc R U . . .
C11 C 0.9796(3) 0.3976(3) 0.7385(3) 0.0331(8) Uani 1 1 d . . . . .
H11A H 1.043385 0.351201 0.682561 0.040 Uiso 1 1 calc R U . . .
C12 C 0.9685(3) 0.3728(2) 0.8641(3) 0.0258(7) Uani 1 1 d . . . . .
C13 C 0.8691(3) 0.4426(3) 0.9451(3) 0.0320(7) Uani 1 1 d . . . . .
H13A H 0.859376 0.427864 1.029985 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7850(3) 0.5332(3) 0.9014(3) 0.0293(7) Uani 1 1 d . . . . .
H14A H 0.718366 0.577502 0.957194 0.035 Uiso 1 1 calc R U . . .
C15 C 1.0651(3) 0.2755(3) 0.9095(3) 0.0322(7) Uani 1 1 d . . . . .
H15A H 1.107471 0.225268 0.841662 0.039 Uiso 1 1 calc R U . . .
H15B H 1.140126 0.315309 0.930327 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9979(3) 0.1928(2) 1.0201(3) 0.0265(7) Uani 1 1 d . . . . .
C17 C 1.0676(3) 0.1512(3) 1.1101(3) 0.0379(8) Uani 1 1 d . . . . .
H17A H 1.157087 0.176813 1.104458 0.045 Uiso 1 1 calc R U . . .
C18 C 1.0077(3) 0.0719(3) 1.2092(3) 0.0409(9) Uani 1 1 d . . . . .
H18A H 1.058310 0.042995 1.267185 0.049 Uiso 1 1 calc R U . . .
C19 C 0.8733(3) 0.0361(2) 1.2218(3) 0.0256(7) Uani 1 1 d . . . . .
C20 C 0.8018(3) 0.0775(3) 1.1321(3) 0.0383(8) Uani 1 1 d . . . . .
H20A H 0.711004 0.054337 1.139285 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8649(3) 0.1529(3) 1.0321(3) 0.0415(9) Uani 1 1 d . . . . .
H21A H 0.816707 0.177530 0.971189 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8030(3) -0.0446(2) 1.3294(2) 0.0238(6) Uani 1 1 d . . . . .
O8 O 0.8757(3) 1.1402(3) 0.5452(3) 0.1046(13) Uani 1 1 d . . . . .
H8A H 0.946020 1.143616 0.576318 0.126 Uiso 1 1 d R U . . .
C23 C 0.8526(5) 1.2489(4) 0.4839(4) 0.0802(14) Uani 1 1 d . . . . .
H23A H 0.758200 1.255244 0.473346 0.120 Uiso 1 1 calc R U . . .
H23B H 0.917230 1.253970 0.404225 0.120 Uiso 1 1 calc R U . . .
H23C H 0.866020 1.314053 0.530675 0.120 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 2.019(2) . ?
Co O7 2.073(2) . ?
Co O6 2.105(2) . ?
Co O5 2.145(2) 1_564 ?
Co N1 2.168(2) . ?
Co O4 2.202(2) 1_564 ?
Co C22 2.513(3) 1_564 ?
O1 C7 1.227(3) . ?
O2 C8 1.277(3) . ?
O3 C8 1.252(3) . ?
O4 C22 1.260(3) . ?
O5 C22 1.270(3) . ?
O6 H6C 0.8500 . ?
O6 H6D 0.8501 . ?
O7 H7B 0.8500 . ?
O7 H7C 0.8498 . ?
N1 C5 1.343(4) . ?
N1 C1 1.344(3) . ?
N2 C7 1.327(4) . ?
N2 C6 1.463(4) . ?
N2 H2A 0.8600 . ?
C1 C2 1.389(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.381(4) . ?
C2 C6 1.514(4) . ?
C3 C4 1.383(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.531(6) 2_675 ?
C8 C9 1.506(4) . ?
C9 C10 1.384(4) . ?
C9 C14 1.393(4) . ?
C10 C11 1.384(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.385(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.396(4) . ?
C12 C15 1.516(4) . ?
C13 C14 1.383(4) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.515(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.377(4) . ?
C16 C21 1.384(4) . ?
C17 C18 1.389(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.379(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.385(4) . ?
C19 C22 1.490(4) . ?
C20 C21 1.380(4) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
O8 C23 1.361(4) . ?
O8 H8A 0.8500 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co O7 93.32(10) . . ?
O2 Co O6 88.91(8) . . ?
O7 Co O6 89.14(8) . . ?
O2 Co O5 161.31(8) . 1_564 ?
O7 Co O5 86.93(9) . 1_564 ?
O6 Co O5 109.78(8) . 1_564 ?
O2 Co N1 93.59(9) . . ?
O7 Co N1 173.07(10) . . ?
O6 Co N1 90.48(9) . . ?
O5 Co N1 86.68(9) 1_564 . ?
O2 Co O4 100.94(8) . 1_564 ?
O7 Co O4 84.54(8) . 1_564 ?
O6 Co O4 168.56(7) . 1_564 ?
O5 Co O4 60.45(7) 1_564 1_564 ?
N1 Co O4 94.65(8) . 1_564 ?
O2 Co C22 131.02(9) . 1_564 ?
O7 Co C22 84.83(9) . 1_564 ?
O6 Co C22 139.83(9) . 1_564 ?
O5 Co C22 30.36(8) 1_564 1_564 ?
N1 Co C22 91.01(9) . 1_564 ?
O4 Co C22 30.09(8) 1_564 1_564 ?
C8 O2 Co 128.44(18) . . ?
C22 O4 Co 88.74(17) . 1_546 ?
C22 O5 Co 91.01(16) . 1_546 ?
Co O6 H6C 109.4 . . ?
Co O6 H6D 109.3 . . ?
H6C O6 H6D 108.1 . . ?
Co O7 H7B 113.3 . . ?
Co O7 H7C 113.4 . . ?
H7B O7 H7C 110.9 . . ?
C5 N1 C1 117.3(3) . . ?
C5 N1 Co 121.7(2) . . ?
C1 N1 Co 121.00(19) . . ?
C7 N2 C6 122.6(3) . . ?
C7 N2 H2A 118.7 . . ?
C6 N2 H2A 118.7 . . ?
N1 C1 C2 124.0(3) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C3 C2 C1 117.1(3) . . ?
C3 C2 C6 121.7(3) . . ?
C1 C2 C6 121.1(3) . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
N2 C6 C2 115.6(3) . . ?
N2 C6 H6A 108.4 . . ?
C2 C6 H6A 108.4 . . ?
N2 C6 H6B 108.4 . . ?
C2 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
O1 C7 N2 124.9(3) . . ?
O1 C7 C7 119.8(3) . 2_675 ?
N2 C7 C7 115.3(3) . 2_675 ?
O3 C8 O2 124.9(3) . . ?
O3 C8 C9 120.1(3) . . ?
O2 C8 C9 115.0(2) . . ?
C10 C9 C14 117.9(3) . . ?
C10 C9 C8 120.9(3) . . ?
C14 C9 C8 121.2(2) . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C11 C12 C13 117.6(3) . . ?
C11 C12 C15 120.1(3) . . ?
C13 C12 C15 122.2(3) . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C13 C14 C9 120.8(3) . . ?
C13 C14 H14A 119.6 . . ?
C9 C14 H14A 119.6 . . ?
C16 C15 C12 116.2(2) . . ?
C16 C15 H15A 108.2 . . ?
C12 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C12 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C17 C16 C21 117.4(3) . . ?
C17 C16 C15 121.8(3) . . ?
C21 C16 C15 120.7(3) . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 118.8(3) . . ?
C18 C19 C22 121.8(3) . . ?
C20 C19 C22 119.4(3) . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C16 121.7(3) . . ?
C20 C21 H21A 119.2 . . ?
C16 C21 H21A 119.2 . . ?
O4 C22 O5 119.8(3) . . ?
O4 C22 C19 121.7(3) . . ?
O5 C22 C19 118.5(2) . . ?
O4 C22 Co 61.17(15) . 1_546 ?
O5 C22 Co 58.63(14) . 1_546 ?
C19 C22 Co 176.9(2) . 1_546 ?
C23 O8 H8A 109.6 . . ?
O8 C23 H23A 109.5 . . ?
O8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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 2369135'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-08-13 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            'C29 H28 Co N4 O8'
_chemical_formula_weight         619.48

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                   27.7041(11)
_cell_length_b                   9.3364(4)
_cell_length_c                   10.6200(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.3715(13)
_cell_angle_gamma                90
_cell_volume                     2734.87(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.18

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6053
_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            30948
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.477
_diffrn_reflns_theta_max         28.274
_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             3382
_reflns_number_gt                2483
_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)+(0.0425P)²+1.6437P] 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         3382
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Co Co 0.250000 0.250000 0.000000 0.02577(11) Uani 1 2 d S . P . .
O1 O 0.46473(7) -0.0936(3) -0.3968(2) 0.0888(7) Uani 1 1 d . . . . .
O2 O 0.18641(4) 0.14964(15) -0.06616(12) 0.0356(3) Uani 1 1 d . . . . .
O3 O 0.20901(5) 0.07624(14) -0.25137(13) 0.0384(3) Uani 1 1 d . . . . .
O4 O 0.23926(6) 0.18757(19) 0.18420(14) 0.0379(3) Uani 1 1 d . . . . .
N1 N 0.29460(5) 0.05470(16) -0.03252(14) 0.0304(3) Uani 1 1 d . . . . .
N2 N 0.44059(6) -0.0771(2) -0.1992(2) 0.0586(6) Uani 1 1 d . . . . .
H2A H 0.449217 -0.080821 -0.119313 0.070 Uiso 1 1 calc R U . . .
C1 C 0.28942(7) -0.0664(2) 0.03120(19) 0.0384(5) Uani 1 1 d . . . . .
H1A H 0.266096 -0.069442 0.088692 0.046 Uiso 1 1 calc R U . . .
C2 C 0.31678(8) -0.1872(2) 0.0163(2) 0.0458(5) Uani 1 1 d . . . . .
H2B H 0.312250 -0.268961 0.063798 0.055 Uiso 1 1 calc R U . . .
C3 C 0.35110(7) -0.1852(2) -0.0701(2) 0.0414(5) Uani 1 1 d . . . . .
H3A H 0.370188 -0.265253 -0.081281 0.050 Uiso 1 1 calc R U . . .
C4 C 0.35654(6) -0.0620(2) -0.1396(2) 0.0367(4) Uani 1 1 d . . . . .
C5 C 0.32793(7) 0.0545(2) -0.1159(2) 0.0357(4) Uani 1 1 d . . . . .
H5A H 0.332124 0.138252 -0.160991 0.043 Uiso 1 1 calc R U . . .
C6 C 0.38962(8) -0.0565(3) -0.2442(2) 0.0533(6) Uani 1 1 d . . . . .
H6A H 0.379941 -0.130171 -0.305849 0.064 Uiso 1 1 calc R U . . .
H6B H 0.385902 0.035507 -0.286385 0.064 Uiso 1 1 calc R U . . .
C7 C 0.47390(8) -0.0902(3) -0.2820(3) 0.0623(8) Uani 1 1 d . . . . .
C8 C 0.17927(6) 0.08263(18) -0.16935(17) 0.0287(4) Uani 1 1 d . . . . .
C9 C 0.13206(6) 0.00509(19) -0.19430(17) 0.0300(4) Uani 1 1 d . . . . .
C10 C 0.12437(7) -0.0888(2) -0.29450(19) 0.0366(4) Uani 1 1 d . . . . .
H10A H 0.147978 -0.099709 -0.350513 0.044 Uiso 1 1 calc R U . . .
C11 C 0.08169(7) -0.1672(2) -0.3124(2) 0.0386(5) Uani 1 1 d . . . . .
H11A H 0.077360 -0.231032 -0.379726 0.046 Uiso 1 1 calc R U . . .
C12 C 0.04570(7) -0.1522(2) -0.2326(2) 0.0370(4) Uani 1 1 d . . . . .
C13 C 0.05309(8) -0.0542(3) -0.1355(2) 0.0622(7) Uani 1 1 d . . . . .
H13A H 0.028924 -0.040052 -0.081605 0.075 Uiso 1 1 calc R U . . .
C14 C 0.09550(8) 0.0231(3) -0.1165(2) 0.0544(6) Uani 1 1 d . . . . .
H14A H 0.099469 0.088436 -0.050271 0.065 Uiso 1 1 calc R U . . .
C15 C 0.000000 -0.2406(3) -0.250000 0.0434(7) Uani 1 2 d S T P . .
H15A H 0.001520 -0.301864 -0.323290 0.052 Uiso 1 1 d R U . . .
H4C H 0.2561(10) 0.238(3) 0.225(3) 0.056(9) Uiso 1 1 d . . . . .
H4D H 0.2309(10) 0.110(3) 0.215(3) 0.078(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
Co O2 2.0598(12) 7 ?
Co O2 2.0599(12) . ?
Co O4 2.0890(14) . ?
Co O4 2.0890(14) 7 ?
Co N1 2.2474(15) . ?
Co N1 2.2474(15) 7 ?
O1 C7 1.222(4) . ?
O2 C8 1.261(2) . ?
O3 C8 1.255(2) . ?
O4 H4C 0.77(3) . ?
O4 H4D 0.84(3) . ?
N1 C1 1.332(2) . ?
N1 C5 1.338(2) . ?
N2 C7 1.339(3) . ?
N2 C6 1.461(3) . ?
N2 H2A 0.8600 . ?
C1 C2 1.376(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.382(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.383(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(3) . ?
C4 C6 1.506(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.539(6) 2_654 ?
C8 C9 1.497(2) . ?
C9 C14 1.376(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.388(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.375(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.379(3) . ?
C12 C15 1.508(3) . ?
C13 C14 1.377(3) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15A 0.9700 2_554 ?

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 O2 180.0 7 . ?
O2 Co O4 89.98(6) 7 . ?
O2 Co O4 90.02(6) . . ?
O2 Co O4 90.02(6) 7 7 ?
O2 Co O4 89.98(6) . 7 ?
O4 Co O4 180.0 . 7 ?
O2 Co N1 87.51(5) 7 . ?
O2 Co N1 92.49(5) . . ?
O4 Co N1 92.64(6) . . ?
O4 Co N1 87.36(6) 7 . ?
O2 Co N1 92.49(5) 7 7 ?
O2 Co N1 87.51(5) . 7 ?
O4 Co N1 87.36(6) . 7 ?
O4 Co N1 92.64(6) 7 7 ?
N1 Co N1 180.0 . 7 ?
C8 O2 Co 125.56(11) . . ?
Co O4 H4C 103(2) . . ?
Co O4 H4D 132(2) . . ?
H4C O4 H4D 119(3) . . ?
C1 N1 C5 116.67(16) . . ?
C1 N1 Co 121.57(12) . . ?
C5 N1 Co 121.76(12) . . ?
C7 N2 C6 120.1(2) . . ?
C7 N2 H2A 119.9 . . ?
C6 N2 H2A 119.9 . . ?
N1 C1 C2 123.39(17) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2B 120.5 . . ?
C3 C2 H2B 120.5 . . ?
C2 C3 C4 118.82(19) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 117.66(17) . . ?
C5 C4 C6 120.43(19) . . ?
C3 C4 C6 121.76(18) . . ?
N1 C5 C4 124.38(18) . . ?
N1 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
N2 C6 C4 113.0(2) . . ?
N2 C6 H6A 109.0 . . ?
C4 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 N2 124.5(3) . . ?
O1 C7 C7 122.6(3) . 2_654 ?
N2 C7 C7 112.8(4) . 2_654 ?
O3 C8 O2 124.53(16) . . ?
O3 C8 C9 118.27(16) . . ?
O2 C8 C9 117.20(15) . . ?
C14 C9 C10 118.12(18) . . ?
C14 C9 C8 120.99(17) . . ?
C10 C9 C8 120.87(16) . . ?
C9 C10 C11 120.57(18) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C12 C11 C10 121.29(19) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 117.58(19) . . ?
C11 C12 C15 121.17(18) . . ?
C13 C12 C15 121.24(17) . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C9 C14 C13 120.9(2) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C12 C15 C12 113.6(2) 2_554 . ?
C12 C15 H15A 108.9 2_554 . ?
C12 C15 H15A 108.8 . . ?
C12 C15 H15A 108.79(9) 2_554 2_554 ?
C12 C15 H15A 108.88(9) . 2_554 ?
H15A C15 H15A 107.7 . 2_554 ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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 2369134'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-08-13 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            'C29 H24.50 Co N4 O6.25'
_chemical_formula_weight         587.95

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                   11.4825(4)
_cell_length_b                   21.8344(6)
_cell_length_c                   11.8159(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.8619(9)
_cell_angle_gamma                90
_cell_volume                     2687.86(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    107(2)
_cell_measurement_reflns_used    7634
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.36

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1214
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      107(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            22257
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.865
_diffrn_reflns_theta_max         28.401
_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             6710
_reflns_number_gt                4906
_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)+(0.0425P)²+1.9256P] 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         6710
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_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 1.13279(3) 0.93613(2) 0.49795(3) 0.01883(9) Uani 1 1 d . . . . .
N1 N 1.29444(19) 0.99706(9) 0.53967(19) 0.0258(4) Uani 1 1 d . . . . .
N2 N 1.6090(2) 0.97622(17) 0.8901(2) 0.0594(9) Uani 1 1 d . . . . .
H2A H 1.556869 0.993380 0.918064 0.071 Uiso 1 1 calc R U . . .
N3 N 1.6938(3) 0.84802(17) 1.0949(3) 0.0743(11) Uani 1 1 d . . . . .
H3A H 1.747136 0.832665 1.066492 0.089 Uiso 1 1 calc R U . . .
N4 N 1.97352(19) 0.87550(9) 1.4626(2) 0.0289(5) Uani 1 1 d . . . . .
O1 O 1.7344(2) 0.89329(17) 0.9058(3) 0.0928(11) Uani 1 1 d . . . . .
O2 O 1.5577(2) 0.92758(13) 1.0763(2) 0.0607(7) Uani 1 1 d . . . . .
O3 O 1.25637(16) 0.86589(8) 0.63011(15) 0.0280(4) Uani 1 1 d . . . . .
O4 O 1.22878(15) 0.86918(7) 0.43532(14) 0.0229(4) Uani 1 1 d . . . . .
O5 O 1.45380(15) 0.47601(8) 0.17194(15) 0.0255(4) Uani 1 1 d . . . . .
O6 O 1.60881(16) 0.51860(8) 0.13371(15) 0.0271(4) Uani 1 1 d . . . . .
C1 C 1.2955(3) 1.04333(13) 0.4665(3) 0.0401(7) Uani 1 1 d . . . . .
H1A H 1.220428 1.051244 0.392573 0.048 Uiso 1 1 calc R U . . .
C2 C 1.4021(3) 1.08027(14) 0.4943(4) 0.0531(9) Uani 1 1 d . . . . .
H2B H 1.399513 1.112900 0.440109 0.064 Uiso 1 1 calc R U . . .
C3 C 1.5104(3) 1.06964(15) 0.5994(4) 0.0507(9) Uani 1 1 d . . . . .
H3B H 1.584584 1.094206 0.618719 0.061 Uiso 1 1 calc R U . . .
C4 C 1.5110(3) 1.02237(16) 0.6782(3) 0.0447(8) Uani 1 1 d . . . . .
C5 C 1.4004(2) 0.98780(14) 0.6447(2) 0.0337(6) Uani 1 1 d . . . . .
H5A H 1.399619 0.955891 0.699080 0.040 Uiso 1 1 calc R U . . .
C6 C 1.6316(3) 1.0067(2) 0.7925(3) 0.0808(15) Uani 1 1 d . . . . .
H6A H 1.686137 0.980069 0.767079 0.097 Uiso 1 1 calc R U . . .
H6B H 1.679895 1.044958 0.826795 0.097 Uiso 1 1 calc R U . . .
C7 C 1.6646(3) 0.9227(2) 0.9394(3) 0.0674(13) Uani 1 1 d . . . . .
C8 C 1.6318(3) 0.9007(2) 1.0445(3) 0.0595(10) Uani 1 1 d . . . . .
C9 C 1.6763(4) 0.8159(2) 1.1930(5) 0.0876(15) Uani 1 1 d . . . . .
H9A H 1.671643 0.771484 1.174822 0.105 Uiso 1 1 calc R U . . .
H9B H 1.592703 0.828262 1.191553 0.105 Uiso 1 1 calc R U . . .
C10 C 1.7794(3) 0.82633(14) 1.3231(4) 0.0533(9) Uani 1 1 d . . . . .
C11 C 1.7737(3) 0.79572(16) 1.4233(5) 0.0700(12) Uani 1 1 d . . . . .
H11A H 1.705092 0.768230 1.410318 0.084 Uiso 1 1 calc R U . . .
C12 C 1.8669(3) 0.80510(16) 1.5409(4) 0.0620(10) Uani 1 1 d . . . . .
H12A H 1.863629 0.784408 1.610270 0.074 Uiso 1 1 calc R U . . .
C13 C 1.9651(3) 0.84488(12) 1.5572(3) 0.0413(7) Uani 1 1 d . . . . .
H13A H 2.029946 0.850992 1.639122 0.050 Uiso 1 1 calc R U . . .
C14 C 1.8820(3) 0.86591(13) 1.3479(3) 0.0405(7) Uani 1 1 d . . . . .
H14A H 1.887392 0.887175 1.280087 0.049 Uiso 1 1 calc R U . . .
C15 C 1.2827(2) 0.84661(11) 0.5430(2) 0.0213(5) Uani 1 1 d . . . . .
C16 C 1.3813(2) 0.79756(10) 0.5683(2) 0.0207(5) Uani 1 1 d . . . . .
C17 C 1.4047(2) 0.77391(11) 0.4712(2) 0.0254(5) Uani 1 1 d . . . . .
H17A H 1.355325 0.787702 0.388425 0.031 Uiso 1 1 calc R U . . .
C18 C 1.4989(2) 0.73047(11) 0.4936(2) 0.0265(5) Uani 1 1 d . . . . .
H18A H 1.513387 0.714486 0.425859 0.032 Uiso 1 1 calc R U . . .
C19 C 1.5733(2) 0.70965(10) 0.6141(2) 0.0214(5) Uani 1 1 d . . . . .
C20 C 1.5481(3) 0.73302(12) 0.7107(2) 0.0330(6) Uani 1 1 d . . . . .
H20A H 1.596325 0.718763 0.793373 0.040 Uiso 1 1 calc R U . . .
C21 C 1.4535(3) 0.77693(12) 0.6885(2) 0.0316(6) Uani 1 1 d . . . . .
H21A H 1.438342 0.792858 0.755896 0.038 Uiso 1 1 calc R U . . .
C22 C 1.6788(2) 0.66262(11) 0.6392(2) 0.0245(5) Uani 1 1 d . . . . .
H22A H 1.761019 0.684155 0.659463 0.029 Uiso 1 1 calc R U . . .
H22B H 1.688254 0.637709 0.712551 0.029 Uiso 1 1 calc R U . . .
C23 C 1.6517(2) 0.62079(10) 0.5295(2) 0.0203(5) Uani 1 1 d . . . . .
C24 C 1.5433(2) 0.58388(11) 0.4871(2) 0.0225(5) Uani 1 1 d . . . . .
H24A H 1.489903 0.583647 0.530479 0.027 Uiso 1 1 calc R U . . .
C25 C 1.5120(2) 0.54757(10) 0.3830(2) 0.0222(5) Uani 1 1 d . . . . .
H25A H 1.437439 0.522540 0.355395 0.027 Uiso 1 1 calc R U . . .
C26 C 1.5887(2) 0.54736(10) 0.3183(2) 0.0201(5) Uani 1 1 d . . . . .
C27 C 1.6989(2) 0.58292(12) 0.3612(2) 0.0272(5) Uani 1 1 d . . . . .
H27A H 1.753235 0.582332 0.318767 0.033 Uiso 1 1 calc R U . . .
C28 C 1.7300(2) 0.61951(12) 0.4665(2) 0.0262(5) Uani 1 1 d . . . . .
H28A H 1.805539 0.643846 0.495450 0.031 Uiso 1 1 calc R U . . .
C29 C 1.5483(2) 0.51151(11) 0.1997(2) 0.0214(5) Uani 1 1 d . . . . .
O7 O 1.7723(15) 0.8310(6) 1.7248(12) 0.115(5) Uani 0.25 1 d . . P . .
H7A H 1.776233 0.807157 1.783217 0.138 Uiso 0.25 1 d R U P . .
H7B H 1.812882 0.863817 1.755827 0.138 Uiso 0.25 1 d R U P . .


_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 O6 1.9995(17) 4_576 ?
Co O5 2.0244(16) 2_755 ?
Co O4 2.1413(16) . ?
Co N4 2.152(2) 1_454 ?
Co N1 2.165(2) . ?
Co O3 2.2228(17) . ?
Co C15 2.509(2) . ?
N1 C1 1.333(3) . ?
N1 C5 1.339(3) . ?
N2 C7 1.342(5) . ?
N2 C6 1.446(5) . ?
N2 H2A 0.8800 . ?
N3 C8 1.352(5) . ?
N3 C9 1.439(6) . ?
N3 H3A 0.8800 . ?
N4 C14 1.338(3) . ?
N4 C13 1.341(3) . ?
O1 C7 1.216(4) . ?
O2 C8 1.215(4) . ?
O3 C15 1.260(3) . ?
O4 C15 1.258(3) . ?
O5 C29 1.259(3) . ?
O6 C29 1.253(3) . ?
C1 C2 1.385(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.357(5) . ?
C2 H2B 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3B 0.9500 . ?
C4 C5 1.385(4) . ?
C4 C6 1.512(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.519(6) . ?
C9 C10 1.512(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.385(5) . ?
C10 C14 1.389(4) . ?
C11 C12 1.367(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.371(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.495(3) . ?
C16 C17 1.383(3) . ?
C16 C21 1.385(3) . ?
C17 C18 1.379(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.393(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(3) . ?
C19 C22 1.519(3) . ?
C20 C21 1.388(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.507(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.387(3) . ?
C23 C28 1.388(3) . ?
C24 C25 1.378(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.386(3) . ?
C26 C29 1.499(3) . ?
C27 C28 1.393(3) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8500 . ?

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 Co O5 114.01(7) 4_576 2_755 ?
O6 Co O4 151.56(6) 4_576 . ?
O5 Co O4 93.47(6) 2_755 . ?
O6 Co N4 93.86(8) 4_576 1_454 ?
O5 Co N4 92.83(8) 2_755 1_454 ?
O4 Co N4 91.83(7) . 1_454 ?
O6 Co N1 84.69(7) 4_576 . ?
O5 Co N1 88.75(7) 2_755 . ?
O4 Co N1 88.95(7) . . ?
N4 Co N1 178.20(8) 1_454 . ?
O6 Co O3 92.30(6) 4_576 . ?
O5 Co O3 153.60(7) 2_755 . ?
O4 Co O3 60.16(6) . . ?
N4 Co O3 87.20(7) 1_454 . ?
N1 Co O3 91.78(7) . . ?
O6 Co C15 121.90(7) 4_576 . ?
O5 Co C15 123.55(7) 2_755 . ?
O4 Co C15 30.09(7) . . ?
N4 Co C15 90.75(8) 1_454 . ?
N1 Co C15 89.11(8) . . ?
O3 Co C15 30.13(7) . . ?
C1 N1 C5 117.6(2) . . ?
C1 N1 Co 123.95(19) . . ?
C5 N1 Co 118.43(18) . . ?
C7 N2 C6 122.4(3) . . ?
C7 N2 H2A 118.8 . . ?
C6 N2 H2A 118.8 . . ?
C8 N3 C9 123.0(4) . . ?
C8 N3 H3A 118.5 . . ?
C9 N3 H3A 118.5 . . ?
C14 N4 C13 117.8(2) . . ?
C14 N4 Co 122.30(19) . 1_656 ?
C13 N4 Co 119.91(19) . 1_656 ?
C15 O3 Co 87.60(13) . . ?
C15 O4 Co 91.36(14) . . ?
C29 O5 Co 122.20(15) . 2_745 ?
C29 O6 Co 149.27(16) . 4_675 ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2B 120.1 . . ?
C1 C2 H2B 120.1 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3B 120.5 . . ?
C4 C3 H3B 120.5 . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 C6 121.1(3) . . ?
C3 C4 C6 120.8(3) . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C4 114.4(3) . . ?
N2 C6 H6A 108.7 . . ?
C4 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C4 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O1 C7 N2 125.2(4) . . ?
O1 C7 C8 121.5(5) . . ?
N2 C7 C8 113.2(3) . . ?
O2 C8 N3 125.5(4) . . ?
O2 C8 C7 123.1(4) . . ?
N3 C8 C7 111.3(4) . . ?
N3 C9 C10 115.5(3) . . ?
N3 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N3 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C14 117.4(3) . . ?
C11 C10 C9 119.9(3) . . ?
C14 C10 C9 122.7(4) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
N4 C13 C12 122.8(3) . . ?
N4 C13 H13A 118.6 . . ?
C12 C13 H13A 118.6 . . ?
N4 C14 C10 123.1(3) . . ?
N4 C14 H14A 118.5 . . ?
C10 C14 H14A 118.5 . . ?
O4 C15 O3 120.7(2) . . ?
O4 C15 C16 119.4(2) . . ?
O3 C15 C16 119.9(2) . . ?
O4 C15 Co 58.56(12) . . ?
O3 C15 Co 62.27(12) . . ?
C16 C15 Co 174.27(16) . . ?
C17 C16 C21 119.2(2) . . ?
C17 C16 C15 119.8(2) . . ?
C21 C16 C15 121.0(2) . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C22 120.9(2) . . ?
C18 C19 C22 121.1(2) . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C16 C21 C20 120.1(2) . . ?
C16 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C19 112.51(19) . . ?
C23 C22 H22A 109.1 . . ?
C19 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C19 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C28 118.7(2) . . ?
C24 C23 C22 119.5(2) . . ?
C28 C23 C22 121.8(2) . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 C29 120.7(2) . . ?
C25 C26 C29 119.9(2) . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C23 C28 C27 120.7(2) . . ?
C23 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
O6 C29 O5 123.8(2) . . ?
O6 C29 C26 118.9(2) . . ?
O5 C29 C26 117.3(2) . . ?
H7A O7 H7B 109.5 . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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 2369133'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-08-13 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            'C29 H32 Co N4 O10'
_chemical_formula_weight         655.51

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           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -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'

_cell_length_a                   8.9391(9)
_cell_length_b                   9.8609(10)
_cell_length_c                   17.5100(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.993(2)
_cell_angle_gamma                90
_cell_volume                     1539.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4756
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.65

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             682
_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    0.619
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6715
_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            15207
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.065
_diffrn_reflns_theta_max         25.999
_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 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             5787
_reflns_number_gt                3925
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.915
_reflns_Friedel_fraction_full    0.917

_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)+(0.0467P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1366 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.009(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5787
_refine_ls_number_parameters     397
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.004
_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
Co Co -0.06135(8) 0.67003(8) 0.49871(5) 0.0364(3) Uani 1 1 d . . . . .
O1 O 0.6184(6) 1.1325(6) 0.6134(3) 0.0654(16) Uani 1 1 d . . . . .
O2 O 0.3921(6) 1.3983(5) 0.6686(3) 0.0661(16) Uani 1 1 d . . . . .
O3 O -0.0114(5) 0.4701(5) 0.4820(3) 0.0444(12) Uani 1 1 d . . . . .
O4 O 0.0271(5) 0.6035(5) 0.3852(3) 0.0477(13) Uani 1 1 d . . . . .
O5 O 0.8280(5) -0.1623(5) 0.4480(3) 0.0457(12) Uani 1 1 d . . . . .
O6 O 0.7059(6) -0.3548(5) 0.4473(3) 0.0503(14) Uani 1 1 d . . . . .
N1 N 0.1511(5) 0.7455(6) 0.5311(3) 0.0365(14) Uani 1 1 d . . . . .
N2 N 0.3737(7) 1.1721(6) 0.5811(3) 0.0510(16) Uani 1 1 d . . . . .
H2A H 0.294656 1.212061 0.595179 0.061 Uiso 1 1 calc R U . . .
N3 N 0.6344(7) 1.3498(6) 0.7051(4) 0.0469(17) Uani 1 1 d . . . . .
H3A H 0.706056 1.292777 0.700745 0.056 Uiso 1 1 calc R U . . .
N4 N 0.8557(6) 1.6778(6) 0.6071(3) 0.0372(15) Uani 1 1 d . . . . .
C1 C 0.1874(7) 0.8753(7) 0.5188(4) 0.0386(17) Uani 1 1 d . . . . .
H1A H 0.112984 0.932308 0.497311 0.046 Uiso 1 1 calc R U . . .
C2 C 0.3287(7) 0.9302(8) 0.5360(4) 0.0419(18) Uani 1 1 d . . . . .
C3 C 0.4354(8) 0.8438(9) 0.5690(4) 0.053(2) Uani 1 1 d . . . . .
H3B H 0.531337 0.875921 0.582676 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4013(8) 0.7119(8) 0.5816(5) 0.052(2) Uani 1 1 d . . . . .
H4B H 0.473675 0.653083 0.603279 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2580(8) 0.6665(8) 0.5619(4) 0.0458(19) Uani 1 1 d . . . . .
H5A H 0.235701 0.575933 0.570711 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3592(9) 1.0773(8) 0.5163(4) 0.054(2) Uani 1 1 d . . . . .
H6A H 0.450988 1.080882 0.489935 0.065 Uiso 1 1 calc R U . . .
H6B H 0.278514 1.108775 0.480824 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5038(8) 1.1979(7) 0.6183(4) 0.0432(18) Uani 1 1 d . . . . .
C8 C 0.5025(8) 1.3267(8) 0.6680(4) 0.0428(18) Uani 1 1 d . . . . .
C9 C 0.6606(9) 1.4677(8) 0.7523(4) 0.054(2) Uani 1 1 d . . . . .
H9A H 0.726027 1.442708 0.796566 0.065 Uiso 1 1 calc R U . . .
H9B H 0.565946 1.497008 0.770579 0.065 Uiso 1 1 calc R U . . .
C10 C 0.7303(7) 1.5857(7) 0.7123(4) 0.0371(17) Uani 1 1 d . . . . .
C11 C 0.7351(7) 1.7136(7) 0.7465(4) 0.0433(19) Uani 1 1 d . . . . .
H11A H 0.697276 1.725490 0.794233 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7948(8) 1.8214(8) 0.7104(4) 0.0490(19) Uani 1 1 d . . . . .
H12A H 0.793436 1.907968 0.731468 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8571(8) 1.7982(7) 0.6422(4) 0.0447(19) Uani 1 1 d . . . . .
H13A H 0.902920 1.870504 0.618952 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7929(7) 1.5743(7) 0.6426(4) 0.0357(17) Uani 1 1 d . . . . .
H14A H 0.791244 1.489741 0.618965 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0266(7) 0.4859(7) 0.4143(4) 0.0383(17) Uani 1 1 d . . . . .
C16 C 0.0713(7) 0.3667(7) 0.3694(4) 0.0379(17) Uani 1 1 d . . . . .
C17 C 0.1594(9) 0.3823(8) 0.3078(4) 0.050(2) Uani 1 1 d . . . . .
H17A H 0.187739 0.468652 0.293137 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2056(9) 0.2695(8) 0.2676(5) 0.055(2) Uani 1 1 d . . . . .
H18A H 0.265955 0.280775 0.226932 0.066 Uiso 1 1 calc R U . . .
C19 C 0.1619(8) 0.1407(7) 0.2883(4) 0.0429(19) Uani 1 1 d . . . . .
C20 C 0.0719(8) 0.1268(7) 0.3478(4) 0.0408(18) Uani 1 1 d . . . . .
H20A H 0.040872 0.040476 0.361048 0.049 Uiso 1 1 calc R U . . .
C21 C 0.0254(8) 0.2369(7) 0.3889(4) 0.0412(17) Uani 1 1 d . . . . .
H21A H -0.035768 0.224515 0.429139 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2167(8) 0.0150(8) 0.2471(4) 0.052(2) Uani 1 1 d . . . . .
H22A H 0.134551 -0.048707 0.238686 0.063 Uiso 1 1 calc R U . . .
H22B H 0.249615 0.041168 0.197582 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3453(7) -0.0528(7) 0.2938(4) 0.0395(17) Uani 1 1 d . . . . .
C24 C 0.4799(8) 0.0141(9) 0.3055(5) 0.058(2) Uani 1 1 d . . . . .
H24A H 0.491314 0.099045 0.283640 0.070 Uiso 1 1 calc R U . . .
C25 C 0.5979(8) -0.0424(8) 0.3490(5) 0.055(2) Uani 1 1 d . . . . .
H25A H 0.687249 0.005463 0.357011 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5849(7) -0.1691(7) 0.3807(4) 0.0368(16) Uani 1 1 d . . . . .
C27 C 0.4494(8) -0.2378(7) 0.3696(4) 0.0440(18) Uani 1 1 d . . . . .
H27A H 0.437878 -0.323149 0.391028 0.053 Uiso 1 1 calc R U . . .
C28 C 0.3312(8) -0.1778(8) 0.3260(4) 0.0464(19) Uani 1 1 d . . . . .
H28A H 0.240535 -0.223884 0.318599 0.056 Uiso 1 1 calc R U . . .
C29 C 0.7118(8) -0.2323(8) 0.4281(4) 0.0395(17) Uani 1 1 d . . . . .
O7 O 0.8517(7) 1.0850(6) 0.5257(4) 0.088(2) Uani 1 1 d . . . . .
H7A H 0.876983 1.008884 0.507724 0.105 Uiso 1 1 d R U . . .
H7B H 0.804293 1.071594 0.565404 0.105 Uiso 1 1 d R U . . .
O8 O 0.9389(7) 1.2573(7) 0.7398(4) 0.091(2) Uani 1 1 d . . . . .
H8B H 0.916106 1.315702 0.772749 0.110 Uiso 1 1 d R U . . .
H8A H 1.006186 1.289282 0.712909 0.110 Uiso 1 1 d R U . . .
O9 O 1.0639(6) 1.2674(6) 0.5916(3) 0.0695(16) Uani 1 1 d . . . . .
H9D H 0.986642 1.309217 0.572941 0.083 Uiso 1 1 d R U . . .
H9C H 1.042241 1.193327 0.568603 0.083 Uiso 1 1 d R U . . .
O10 O 0.5864(19) 1.6364(11) 0.9483(8) 0.278(9) Uani 1 1 d . . . . .
H10A H 0.550598 1.573442 0.919348 0.334 Uiso 1 1 d R U . . .
H10B H 0.649288 1.603822 0.982097 0.334 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 O3 2.047(5) . ?
Co N1 2.082(5) . ?
Co N4 2.086(6) 1_445 ?
Co O5 2.092(5) 1_465 ?
Co O6 2.222(5) 1_465 ?
Co O4 2.285(5) . ?
Co C29 2.494(7) 1_465 ?
Co C15 2.503(7) . ?
O1 C7 1.219(8) . ?
O2 C8 1.215(9) . ?
O3 C15 1.266(8) . ?
O4 C15 1.267(8) . ?
O5 C29 1.275(8) . ?
O6 C29 1.255(8) . ?
N1 C5 1.319(9) . ?
N1 C1 1.342(8) . ?
N2 C7 1.318(9) . ?
N2 C6 1.468(9) . ?
N2 H2A 0.8600 . ?
N3 C8 1.325(9) . ?
N3 C9 1.436(9) . ?
N3 H3A 0.8600 . ?
N4 C13 1.337(9) . ?
N4 C14 1.339(8) . ?
C1 C2 1.388(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.375(10) . ?
C2 C6 1.520(10) . ?
C3 C4 1.357(10) . ?
C3 H3B 0.9300 . ?
C4 C5 1.378(11) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.540(10) . ?
C9 C10 1.514(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.383(10) . ?
C10 C11 1.396(10) . ?
C11 C12 1.364(10) . ?
C11 H11A 0.9300 . ?
C12 C13 1.373(10) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.484(9) . ?
C16 C17 1.388(10) . ?
C16 C21 1.394(9) . ?
C17 C18 1.394(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.384(11) . ?
C18 H18A 0.9300 . ?
C19 C20 1.367(10) . ?
C19 C22 1.531(10) . ?
C20 C21 1.382(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.519(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.364(9) . ?
C23 C24 1.375(10) . ?
C24 C25 1.375(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.376(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.389(9) . ?
C26 C29 1.494(9) . ?
C27 C28 1.393(10) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8500 . ?
O8 H8B 0.8500 . ?
O8 H8A 0.8502 . ?
O9 H9D 0.8499 . ?
O9 H9C 0.8500 . ?
O10 H10A 0.8499 . ?
O10 H10B 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co N1 100.3(2) . . ?
O3 Co N4 105.1(2) . 1_445 ?
N1 Co N4 96.6(2) . 1_445 ?
O3 Co O5 143.29(19) . 1_465 ?
N1 Co O5 103.2(2) . 1_465 ?
N4 Co O5 99.8(2) 1_445 1_465 ?
O3 Co O6 92.49(19) . 1_465 ?
N1 Co O6 163.8(2) . 1_465 ?
N4 Co O6 89.5(2) 1_445 1_465 ?
O5 Co O6 60.88(17) 1_465 1_465 ?
O3 Co O4 60.46(18) . . ?
N1 Co O4 88.56(19) . . ?
N4 Co O4 165.4(2) 1_445 . ?
O5 Co O4 92.29(18) 1_465 . ?
O6 Co O4 89.26(19) 1_465 . ?
O3 Co C29 118.6(2) . 1_465 ?
N1 Co C29 133.8(2) . 1_465 ?
N4 Co C29 96.2(2) 1_445 1_465 ?
O5 Co C29 30.7(2) 1_465 1_465 ?
O6 Co C29 30.2(2) 1_465 1_465 ?
O4 Co C29 89.9(2) . 1_465 ?
O3 Co C15 30.2(2) . . ?
N1 Co C15 95.9(2) . . ?
N4 Co C15 135.2(3) 1_445 . ?
O5 Co C15 118.8(2) 1_465 . ?
O6 Co C15 90.3(2) 1_465 . ?
O4 Co C15 30.2(2) . . ?
C29 Co C15 105.4(2) 1_465 . ?
C15 O3 Co 95.2(4) . . ?
C15 O4 Co 84.4(4) . . ?
C29 O5 Co 92.3(4) . 1_645 ?
C29 O6 Co 87.0(4) . 1_645 ?
C5 N1 C1 117.0(6) . . ?
C5 N1 Co 121.4(5) . . ?
C1 N1 Co 121.6(4) . . ?
C7 N2 C6 122.2(7) . . ?
C7 N2 H2A 118.9 . . ?
C6 N2 H2A 118.9 . . ?
C8 N3 C9 121.7(7) . . ?
C8 N3 H3A 119.2 . . ?
C9 N3 H3A 119.2 . . ?
C13 N4 C14 117.0(6) . . ?
C13 N4 Co 117.3(5) . 1_665 ?
C14 N4 Co 125.6(5) . 1_665 ?
N1 C1 C2 124.3(6) . . ?
N1 C1 H1A 117.8 . . ?
C2 C1 H1A 117.8 . . ?
C3 C2 C1 116.3(7) . . ?
C3 C2 C6 123.8(7) . . ?
C1 C2 C6 119.8(6) . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 119.8 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4B 120.5 . . ?
C5 C4 H4B 120.5 . . ?
N1 C5 C4 123.0(7) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 C2 116.1(6) . . ?
N2 C6 H6A 108.3 . . ?
C2 C6 H6A 108.3 . . ?
N2 C6 H6B 108.3 . . ?
C2 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
O1 C7 N2 125.5(7) . . ?
O1 C7 C8 121.0(7) . . ?
N2 C7 C8 113.4(7) . . ?
O2 C8 N3 126.3(7) . . ?
O2 C8 C7 121.5(7) . . ?
N3 C8 C7 112.2(7) . . ?
N3 C9 C10 114.4(6) . . ?
N3 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N3 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C14 C10 C11 116.8(7) . . ?
C14 C10 C9 123.3(7) . . ?
C11 C10 C9 119.9(7) . . ?
C12 C11 C10 120.4(7) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 118.0(7) . . ?
C11 C12 H12A 121.0 . . ?
C13 C12 H12A 121.0 . . ?
N4 C13 C12 123.9(7) . . ?
N4 C13 H13A 118.1 . . ?
C12 C13 H13A 118.1 . . ?
N4 C14 C10 123.8(6) . . ?
N4 C14 H14A 118.1 . . ?
C10 C14 H14A 118.1 . . ?
O4 C15 O3 119.8(6) . . ?
O4 C15 C16 120.3(7) . . ?
O3 C15 C16 119.9(7) . . ?
O4 C15 Co 65.3(4) . . ?
O3 C15 Co 54.5(3) . . ?
C16 C15 Co 174.1(6) . . ?
C17 C16 C21 119.0(7) . . ?
C17 C16 C15 120.8(7) . . ?
C21 C16 C15 120.2(7) . . ?
C16 C17 C18 120.6(7) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C19 C18 C17 120.1(8) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C18 118.9(7) . . ?
C20 C19 C22 120.2(7) . . ?
C18 C19 C22 121.0(7) . . ?
C19 C20 C21 122.2(7) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C20 C21 C16 119.3(7) . . ?
C20 C21 H21A 120.3 . . ?
C16 C21 H21A 120.3 . . ?
C23 C22 C19 111.0(6) . . ?
C23 C22 H22A 109.4 . . ?
C19 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C19 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 C24 118.5(6) . . ?
C28 C23 C22 122.1(7) . . ?
C24 C23 C22 119.4(7) . . ?
C25 C24 C23 121.2(7) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 120.5(7) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C27 118.9(6) . . ?
C25 C26 C29 121.4(6) . . ?
C27 C26 C29 119.7(7) . . ?
C26 C27 C28 119.4(7) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C23 C28 C27 121.5(7) . . ?
C23 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
O6 C29 O5 119.7(7) . . ?
O6 C29 C26 120.3(7) . . ?
O5 C29 C26 119.9(7) . . ?
O6 C29 Co 62.9(4) . 1_645 ?
O5 C29 Co 57.0(4) . 1_645 ?
C26 C29 Co 174.9(5) . 1_645 ?
H7A O7 H7B 109.0 . . ?
H8B O8 H8A 109.7 . . ?
H9D O9 H9C 94.7 . . ?
H10A O10 H10B 110.1 . . ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.057

