# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2287007'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-09-04 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            'C34 H37 Co N4 O8.50'
_chemical_formula_weight         696.60

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      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

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

_cell_length_a                   15.3926(4)
_cell_length_b                   54.6540(13)
_cell_length_c                   16.2237(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13648.5(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      24.05

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             5824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.560
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6742
_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            70248
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.490
_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             6714
_reflns_number_gt                4181
_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)+(0.0646P)²+12.6196P] 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         6714
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1148
_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
Co1 Co 1.000000 0.49452(2) 0.250000 0.0678(2) Uani 1 2 d S T P . .
Co2 Co 0.20210(3) 0.750000 0.250000 0.03729(15) Uani 1 2 d S T P . .
O1 O 1.1088(3) 0.59583(6) 0.5018(2) 0.1310(14) Uani 1 1 d . . . . .
O2 O 0.59021(14) 0.69007(5) 0.37721(15) 0.0723(7) Uani 1 1 d . . . . .
O3 O 0.89458(18) 0.47786(5) 0.28332(17) 0.0852(8) Uani 1 1 d . . . . .
O4 O 0.9061(2) 0.45739(5) 0.16787(17) 0.0963(9) Uani 1 1 d . . . . .
O5 O 0.60949(19) 0.39784(4) 0.3525(2) 0.1189(13) Uani 1 1 d . . . . .
O6 O 0.69130(12) 0.28450(3) 0.30928(12) 0.0495(5) Uani 1 1 d . . . . .
O7 O 0.55444(12) 0.28379(3) 0.35305(12) 0.0487(5) Uani 1 1 d . . . . .
N1 N 1.0085(2) 0.51820(5) 0.34607(19) 0.0705(8) Uani 1 1 d . . . . .
N2 N 1.0194(2) 0.56584(5) 0.54679(19) 0.0823(10) Uani 1 1 d . . . . .
H2A H 0.989074 0.561195 0.588483 0.099 Uiso 1 1 calc R U . . .
N3 N 0.50502(15) 0.70907(4) 0.47151(15) 0.0510(6) Uani 1 1 d . . . . .
H3A H 0.499703 0.711846 0.523442 0.061 Uiso 1 1 calc R U . . .
N4 N 0.30085(14) 0.73583(4) 0.32648(13) 0.0419(5) Uani 1 1 d . . . . .
C1 C 0.9578(3) 0.51608(6) 0.4119(2) 0.0755(10) Uani 1 1 d . . . . .
H1A H 0.918208 0.503239 0.413304 0.091 Uiso 1 1 calc R U . . .
C2 C 0.9605(3) 0.53159(6) 0.4774(2) 0.0733(10) Uani 1 1 d . . . . .
H2B H 0.923345 0.529126 0.521877 0.088 Uiso 1 1 calc R U . . .
C3 C 1.0171(2) 0.55068(6) 0.4784(2) 0.0684(10) Uani 1 1 d . . . . .
C4 C 1.0683(3) 0.55366(8) 0.4100(3) 0.1116(17) Uani 1 1 d . . . . .
H4A H 1.106846 0.566736 0.406668 0.134 Uiso 1 1 calc R U . . .
C5 C 1.0622(3) 0.53723(8) 0.3468(3) 0.1105(17) Uani 1 1 d . . . . .
H5A H 1.098012 0.539523 0.301321 0.133 Uiso 1 1 calc R U . . .
C6 C 1.0643(4) 0.58742(8) 0.5560(3) 0.0980(15) Uani 1 1 d . . . . .
C7 C 1.0539(4) 0.59953(8) 0.6384(3) 0.1165(18) Uani 1 1 d . . . . .
H7A H 1.010135 0.590846 0.669916 0.140 Uiso 1 1 calc R U . . .
H7B H 1.108334 0.598477 0.668328 0.140 Uiso 1 1 calc R U . . .
C8 C 1.0281(3) 0.62578(9) 0.6308(3) 0.1004(14) Uani 1 1 d . . . . .
H8A H 1.034155 0.634782 0.681965 0.121 Uiso 1 1 calc R U . A 1
H8B H 1.057920 0.634196 0.586416 0.121 Uiso 1 1 calc R U . A 1
C9 C 0.9383(7) 0.61999(19) 0.6111(7) 0.100(3) Uani 0.5 1 d . . P B 1
H9A H 0.930798 0.603014 0.627057 0.120 Uiso 0.5 1 calc R U P B 1
H9B H 0.935248 0.620234 0.551359 0.120 Uiso 0.5 1 calc R U P B 1
C10 C 0.8595(8) 0.6324(3) 0.6389(8) 0.120(6) Uani 0.5 1 d . . P B 1
H10A H 0.878301 0.647417 0.665245 0.145 Uiso 0.5 1 calc R U P B 1
H10B H 0.834914 0.622234 0.682043 0.145 Uiso 0.5 1 calc R U P B 1
C9' C 0.9411(7) 0.6366(2) 0.5864(6) 0.072(2) Uani 0.5 1 d . . P B 2
H9'A H 0.963110 0.648415 0.547079 0.087 Uiso 0.5 1 calc R U P B 2
H9'B H 0.919618 0.623018 0.553659 0.087 Uiso 0.5 1 calc R U P B 2
C10' C 0.8914(11) 0.6438(2) 0.6075(9) 0.113(5) Uani 0.5 1 d . . P B 2
H10C H 0.900160 0.661231 0.599647 0.136 Uiso 0.5 1 calc R U P B 2
H10D H 0.894756 0.641117 0.666531 0.136 Uiso 0.5 1 calc R U P B 2
C11 C 0.7867(4) 0.63909(10) 0.5838(4) 0.149(3) Uani 1 1 d . . . . .
C12 C 0.7578(3) 0.66502(8) 0.5727(3) 0.0990(14) Uani 1 1 d . . . . .
H12A H 0.804086 0.674140 0.546205 0.119 Uiso 1 1 calc R U . . .
H12B H 0.748194 0.672223 0.626602 0.119 Uiso 1 1 calc R U . . .
C13 C 0.6761(2) 0.66772(7) 0.5223(2) 0.0737(10) Uani 1 1 d . . . . .
H13A H 0.686172 0.660882 0.467969 0.088 Uiso 1 1 calc R U . . .
H13B H 0.630187 0.658261 0.548073 0.088 Uiso 1 1 calc R U . . .
C14 C 0.6460(2) 0.69343(6) 0.5129(2) 0.0724(10) Uani 1 1 d . . . . .
H14A H 0.695699 0.703661 0.500203 0.087 Uiso 1 1 calc R U . . .
H14B H 0.622345 0.698940 0.565144 0.087 Uiso 1 1 calc R U . . .
C15 C 0.5785(2) 0.69697(6) 0.4473(2) 0.0524(7) Uani 1 1 d . . . . .
C16 C 0.43772(17) 0.71738(5) 0.42111(16) 0.0428(6) Uani 1 1 d . . . . .
C17 C 0.37930(19) 0.73418(5) 0.45281(17) 0.0491(7) Uani 1 1 d . . . . .
H17A H 0.384854 0.739540 0.506963 0.059 Uiso 1 1 calc R U . . .
C18 C 0.31346(18) 0.74288(5) 0.40451(17) 0.0472(7) Uani 1 1 d . . . . .
H18A H 0.275474 0.754299 0.427060 0.057 Uiso 1 1 calc R U . . .
C19 C 0.35674(19) 0.71936(6) 0.29696(18) 0.0520(7) Uani 1 1 d . . . . .
H19A H 0.348778 0.713922 0.243167 0.062 Uiso 1 1 calc R U . . .
C20 C 0.42520(19) 0.70991(6) 0.34081(18) 0.0525(8) Uani 1 1 d . . . . .
H20A H 0.462621 0.698630 0.316712 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8707(3) 0.46106(6) 0.2342(2) 0.0684(10) Uani 1 1 d . . . . .
C22 C 0.7981(2) 0.44503(6) 0.2630(2) 0.0645(9) Uani 1 1 d . . . . .
C23 C 0.7624(3) 0.42763(6) 0.2117(3) 0.0751(10) Uani 1 1 d . . . . .
H23A H 0.780937 0.426540 0.157219 0.090 Uiso 1 1 calc R U . . .
C24 C 0.6993(3) 0.41174(6) 0.2405(3) 0.0871(13) Uani 1 1 d . . . . .
H24A H 0.674689 0.400236 0.205363 0.105 Uiso 1 1 calc R U . . .
C25 C 0.6733(3) 0.41305(6) 0.3208(3) 0.0840(13) Uani 1 1 d . . . . .
C26 C 0.7060(3) 0.43036(7) 0.3723(3) 0.0926(14) Uani 1 1 d . . . . .
H26A H 0.686899 0.431307 0.426542 0.111 Uiso 1 1 calc R U . . .
C27 C 0.7682(3) 0.44663(7) 0.3432(3) 0.0845(12) Uani 1 1 d . . . . .
H27A H 0.789962 0.458696 0.378013 0.101 Uiso 1 1 calc R U . . .
C28 C 0.6179(2) 0.37265(6) 0.3434(3) 0.0766(11) Uani 1 1 d . . . . .
C29 C 0.6951(2) 0.36099(6) 0.3288(3) 0.0756(11) Uani 1 1 d . . . . .
H29A H 0.745924 0.369948 0.321611 0.091 Uiso 1 1 calc R U . . .
C30 C 0.6966(2) 0.33575(5) 0.3249(2) 0.0568(8) Uani 1 1 d . . . . .
H30A H 0.748866 0.327730 0.315071 0.068 Uiso 1 1 calc R U . . .
C31 C 0.62167(18) 0.32227(5) 0.33554(17) 0.0436(7) Uani 1 1 d . . . . .
C32 C 0.5449(2) 0.33469(5) 0.3505(2) 0.0598(8) Uani 1 1 d . . . . .
H32A H 0.493842 0.325867 0.358179 0.072 Uiso 1 1 calc R U . . .
C33 C 0.5426(2) 0.35997(6) 0.3543(3) 0.0758(11) Uani 1 1 d . . . . .
H33A H 0.490627 0.368144 0.364167 0.091 Uiso 1 1 calc R U . . .
C34 C 0.62292(18) 0.29508(5) 0.33222(16) 0.0410(6) Uani 1 1 d . . . . .
O8 O 0.10635(12) 0.76157(3) 0.16371(11) 0.0470(5) Uani 1 1 d . . . . .
H8C H 0.074100 0.772427 0.185512 0.056 Uiso 1 1 d R U . . .
H8D H 0.074680 0.749517 0.149962 0.056 Uiso 1 1 d R U . . .
O9 O 0.732(4) 0.5009(17) 0.5784(19) 0.288(18) Uiso 0.25 1 d . . P C 1
O9' O 0.743(3) 0.5141(5) 0.535(2) 0.270(16) Uiso 0.25 1 d . . P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.938(3) . ?
Co1 O3 1.938(3) 3_755 ?
Co1 N1 2.030(3) . ?
Co1 N1 2.030(3) 3_755 ?
Co2 N4 2.109(2) . ?
Co2 N4 2.109(2) 8_465 ?
Co2 O6 2.1232(18) 4_465 ?
Co2 O6 2.1232(18) 5_455 ?
Co2 O8 2.1288(18) 8_465 ?
Co2 O8 2.1288(18) . ?
O1 C6 1.206(5) . ?
O2 C15 1.211(4) . ?
O3 C21 1.270(4) . ?
O4 C21 1.223(4) . ?
O5 C25 1.386(5) . ?
O5 C28 1.391(4) . ?
O6 C34 1.257(3) . ?
O7 C34 1.267(3) . ?
N1 C1 1.328(4) . ?
N1 C5 1.328(5) . ?
N2 C6 1.375(5) . ?
N2 C3 1.386(4) . ?
N2 H2A 0.8600 . ?
N3 C15 1.368(4) . ?
N3 C16 1.396(3) . ?
N3 H3A 0.8600 . ?
N4 C19 1.334(3) . ?
N4 C18 1.337(3) . ?
C1 C2 1.361(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.359(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.371(5) . ?
C4 C5 1.366(6) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.499(6) . ?
C7 C8 1.494(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.453(11) . ?
C8 C9' 1.630(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.461(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.480(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9' C10' 0.928(12) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C10' C11 1.676(17) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C11 C12 1.496(6) . ?
C12 C13 1.508(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.487(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.500(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C20 1.379(4) . ?
C16 C17 1.384(4) . ?
C17 C18 1.367(4) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.372(4) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.495(5) . ?
C22 C23 1.379(5) . ?
C22 C27 1.383(5) . ?
C23 C24 1.385(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.364(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.358(6) . ?
C26 C27 1.389(5) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.362(5) . ?
C28 C29 1.370(5) . ?
C29 C30 1.381(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.380(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.385(4) . ?
C31 C34 1.487(4) . ?
C32 C33 1.383(4) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
O8 H8C 0.8505 . ?
O8 H8D 0.8495 . ?
O9 O9 0.58(13) 2_665 ?
O9' O9' 1.56(6) 2_665 ?

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 Co1 O3 123.94(16) . 3_755 ?
O3 Co1 N1 98.02(11) . . ?
O3 Co1 N1 117.36(12) 3_755 . ?
O3 Co1 N1 117.36(12) . 3_755 ?
O3 Co1 N1 98.03(11) 3_755 3_755 ?
N1 Co1 N1 100.79(17) . 3_755 ?
N4 Co2 N4 87.79(12) . 8_465 ?
N4 Co2 O6 89.82(8) . 4_465 ?
N4 Co2 O6 96.66(8) 8_465 4_465 ?
N4 Co2 O6 96.66(8) . 5_455 ?
N4 Co2 O6 89.82(8) 8_465 5_455 ?
O6 Co2 O6 171.02(11) 4_465 5_455 ?
N4 Co2 O8 90.17(8) . 8_465 ?
N4 Co2 O8 174.12(8) 8_465 8_465 ?
O6 Co2 O8 88.84(8) 4_465 8_465 ?
O6 Co2 O8 84.94(7) 5_455 8_465 ?
N4 Co2 O8 174.13(8) . . ?
N4 Co2 O8 90.17(8) 8_465 . ?
O6 Co2 O8 84.94(7) 4_465 . ?
O6 Co2 O8 88.84(8) 5_455 . ?
O8 Co2 O8 92.38(10) 8_465 . ?
C21 O3 Co1 114.0(2) . . ?
C25 O5 C28 119.3(3) . . ?
C34 O6 Co2 127.44(17) . 5_545 ?
C1 N1 C5 115.2(3) . . ?
C1 N1 Co1 121.6(2) . . ?
C5 N1 Co1 123.1(3) . . ?
C6 N2 C3 127.8(4) . . ?
C6 N2 H2A 116.1 . . ?
C3 N2 H2A 116.1 . . ?
C15 N3 C16 127.1(3) . . ?
C15 N3 H3A 116.5 . . ?
C16 N3 H3A 116.5 . . ?
C19 N4 C18 116.1(2) . . ?
C19 N4 Co2 120.08(18) . . ?
C18 N4 Co2 123.76(19) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2B 119.8 . . ?
C1 C2 H2B 119.8 . . ?
C2 C3 C4 116.8(4) . . ?
C2 C3 N2 119.0(3) . . ?
C4 C3 N2 124.2(3) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 124.4(4) . . ?
N1 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
O1 C6 N2 122.2(4) . . ?
O1 C6 C7 122.8(4) . . ?
N2 C6 C7 115.0(4) . . ?
C8 C7 C6 112.2(4) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 93.6(6) . . ?
C7 C8 C9' 127.1(5) . . ?
C9 C8 H8A 113.0 . . ?
C7 C8 H8A 113.0 . . ?
C9 C8 H8B 113.0 . . ?
C7 C8 H8B 113.0 . . ?
H8A C8 H8B 110.4 . . ?
C8 C9 C10 128.3(10) . . ?
C8 C9 H9A 105.2 . . ?
C10 C9 H9A 105.2 . . ?
C8 C9 H9B 105.2 . . ?
C10 C9 H9B 105.2 . . ?
H9A C9 H9B 105.9 . . ?
C9 C10 C11 123.8(11) . . ?
C9 C10 H10A 106.4 . . ?
C11 C10 H10A 106.4 . . ?
C9 C10 H10B 106.4 . . ?
C11 C10 H10B 106.4 . . ?
H10A C10 H10B 106.4 . . ?
C10' C9' C8 132.0(13) . . ?
C10' C9' H9'A 104.2 . . ?
C8 C9' H9'A 104.2 . . ?
C10' C9' H9'B 104.2 . . ?
C8 C9' H9'B 104.2 . . ?
H9'A C9' H9'B 105.5 . . ?
C9' C10' C11 130.0(13) . . ?
C9' C10' H10C 104.8 . . ?
C11 C10' H10C 104.8 . . ?
C9' C10' H10D 104.8 . . ?
C11 C10' H10D 104.8 . . ?
H10C C10' H10D 105.8 . . ?
C10 C11 C12 122.2(8) . . ?
C12 C11 C10' 99.7(6) . . ?
C11 C12 C13 114.0(4) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 114.1(3) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 114.2(3) . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
O2 C15 N3 122.9(3) . . ?
O2 C15 C14 121.6(3) . . ?
N3 C15 C14 115.5(3) . . ?
C20 C16 C17 117.2(3) . . ?
C20 C16 N3 124.1(3) . . ?
C17 C16 N3 118.7(3) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
N4 C18 C17 123.4(3) . . ?
N4 C18 H18A 118.3 . . ?
C17 C18 H18A 118.3 . . ?
N4 C19 C20 124.3(3) . . ?
N4 C19 H19A 117.9 . . ?
C20 C19 H19A 117.9 . . ?
C19 C20 C16 119.1(3) . . ?
C19 C20 H20A 120.5 . . ?
C16 C20 H20A 120.5 . . ?
O4 C21 O3 122.9(4) . . ?
O4 C21 C22 120.8(4) . . ?
O3 C21 C22 116.3(3) . . ?
C23 C22 C27 118.7(4) . . ?
C23 C22 C21 120.9(3) . . ?
C27 C22 C21 120.4(3) . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 O5 116.9(4) . . ?
C24 C25 O5 122.0(4) . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C22 C27 C26 120.5(4) . . ?
C22 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C33 C28 C29 121.6(3) . . ?
C33 C28 O5 114.3(3) . . ?
C29 C28 O5 124.0(3) . . ?
C28 C29 C30 119.2(3) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C32 118.3(3) . . ?
C30 C31 C34 121.2(3) . . ?
C32 C31 C34 120.5(3) . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C28 C33 C32 118.7(3) . . ?
C28 C33 H33A 120.6 . . ?
C32 C33 H33A 120.6 . . ?
O6 C34 O7 123.5(2) . . ?
O6 C34 C31 118.7(2) . . ?
O7 C34 C31 117.8(2) . . ?
Co2 O8 H8C 109.7 . . ?
Co2 O8 H8D 109.8 . . ?
H8C O8 H8D 108.4 . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2287008'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H60 Co2 N7 O15'
_chemical_formula_weight         1200.98

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.3467(3)
_cell_length_b                   24.9926(4)
_cell_length_c                   17.2868(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.2040(10)
_cell_angle_gamma                90
_cell_volume                     6080.25(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.26

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             2500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8372
_exptl_absorpt_correction_T_max  0.9699
_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            51457
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.447
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11954
_reflns_number_gt                6292
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.1341P)²+0.9640P] 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         11954
_refine_ls_number_parameters     673
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2461
_refine_ls_wR_factor_gt          0.2027
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.23899(5) 0.24875(3) 0.24114(4) 0.0378(2) Uani 1 1 d . . . . .
Co2 Co 0.11118(5) 0.29312(3) 0.08398(4) 0.0393(2) Uani 1 1 d . . . . .
N5 N 0.1060(16) -0.0272(9) 0.5868(12) 0.303(9) Uiso 1 1 d D . . . .
C49 C 0.0492(16) -0.0375(9) 0.6473(15) 0.320(12) Uiso 1 1 d . . . . .
H49A H 0.021246 -0.072440 0.639528 0.479 Uiso 1 1 calc R U . . .
H49B H 0.089330 -0.035600 0.698622 0.479 Uiso 1 1 calc R U . . .
H49C H -0.000110 -0.011085 0.643384 0.479 Uiso 1 1 calc R U . . .
C50 C 0.1462(19) 0.0175(12) 0.5912(16) 0.370(16) Uiso 1 1 d . . . . .
H50A H 0.181506 0.020764 0.549636 0.555 Uiso 1 1 calc R U . . .
H50B H 0.099143 0.045308 0.586041 0.555 Uiso 1 1 calc R U . . .
H50C H 0.188583 0.020793 0.641280 0.555 Uiso 1 1 calc R U . . .
C51 C 0.080(2) -0.0572(10) 0.5105(11) 0.401(17) Uiso 1 1 d D . . . .
H51A H 0.028541 -0.082315 0.503491 0.482 Uiso 1 1 d R U . . .
O13 O 0.1054(12) -0.0335(7) 0.4549(10) 0.337(8) Uiso 1 1 d D . . . .
N6 N -0.3094(8) 0.1075(4) -1.0416(7) 0.174(4) Uiso 1 1 d D . . . .
C52 C -0.386(2) 0.0690(10) -1.0190(13) 0.371(14) Uiso 1 1 d D . . . .
H52A H -0.420187 0.075420 -0.977092 0.445 Uiso 1 1 d R U . . .
C53 C -0.2285(13) 0.1347(7) -1.0001(10) 0.228(7) Uiso 1 1 d . . . . .
H53A H -0.216500 0.123744 -0.945836 0.342 Uiso 1 1 calc R U . . .
H53B H -0.174505 0.126157 -1.022987 0.342 Uiso 1 1 calc R U . . .
H53C H -0.239689 0.172545 -1.003331 0.342 Uiso 1 1 calc R U . . .
C54 C -0.3281(14) 0.1213(7) -1.1158(14) 0.330(13) Uiso 1 1 d D . . . .
H54A H -0.383236 0.102251 -1.142426 0.496 Uiso 1 1 calc R U . . .
H54B H -0.340059 0.159068 -1.119938 0.496 Uiso 1 1 calc R U . . .
H54C H -0.274874 0.112680 -1.139594 0.496 Uiso 1 1 calc R U . . .
O14 O -0.4263(18) 0.0350(9) -1.0663(18) 1.07(6) Uiso 1 1 d D . . . .
N7 N 0.3017(12) 0.4615(7) 0.3351(8) 0.213(6) Uiso 1 1 d . . . . .
C55 C 0.3762(15) 0.4916(8) 0.3002(12) 0.282(10) Uiso 1 1 d . . . . .
H55A H 0.354822 0.527539 0.287570 0.423 Uiso 1 1 calc R U . . .
H55B H 0.434999 0.492486 0.337851 0.423 Uiso 1 1 calc R U . . .
H55C H 0.385847 0.473820 0.253149 0.423 Uiso 1 1 calc R U . . .
C56 C 0.3274(18) 0.4101(12) 0.3545(16) 0.375(15) Uiso 1 1 d . . . . .
H56A H 0.385911 0.402067 0.337770 0.562 Uiso 1 1 calc R U . . .
H56B H 0.335885 0.405593 0.410569 0.562 Uiso 1 1 calc R U . . .
H56C H 0.278607 0.386234 0.328764 0.562 Uiso 1 1 calc R U . . .
C57 C 0.219(2) 0.4833(8) 0.3528(17) 0.358(15) Uiso 1 1 d D . . . .
H57A H 0.179693 0.467796 0.385632 0.429 Uiso 1 1 d R U . . .
O15 O 0.1965(15) 0.5293(8) 0.3296(13) 0.393(11) Uiso 1 1 d D . . . .
O1 O -0.2216(8) 0.1940(5) -0.2437(7) 0.051(3) Uani 0.5 1 d . . P A 1
O2 O -0.388(3) 0.1913(17) -0.919(3) 0.102(9) Uani 0.5 1 d . . P B 1
O5 O 0.3925(19) -0.0416(11) 0.4103(17) 0.072(6) Uani 0.5 1 d . . P C 1
O10 O -0.1354(8) 0.4653(3) 0.3945(6) 0.043(2) Uani 0.5 1 d . . P D 1
O1' O -0.2372(10) 0.2138(5) -0.2433(8) 0.051(4) Uiso 0.5 1 d . . P A 2
O2' O -0.401(2) 0.2125(16) -0.916(2) 0.103(11) Uani 0.5 1 d . . P B 2
O5' O 0.365(2) -0.0545(11) 0.393(2) 0.104(11) Uani 0.5 1 d . . P C 2
O10' O -0.1015(7) 0.4704(5) 0.4140(6) 0.044(4) Uiso 0.5 1 d . . P D 2
O3 O 0.3348(3) 0.18083(15) 0.2350(2) 0.0499(10) Uani 1 1 d . . . . .
O4 O 0.2048(2) 0.17514(14) 0.2838(2) 0.0429(9) Uani 1 1 d . . . . .
O6 O 0.6899(3) -0.20169(16) 0.3164(2) 0.0571(11) Uani 1 1 d . . . . .
O7 O 0.7728(3) -0.16798(15) 0.4277(2) 0.0519(10) Uani 1 1 d . . . . .
O8 O 0.1299(3) 0.29698(14) 0.2612(2) 0.0454(9) Uani 1 1 d . . . . .
O9 O 0.0510(3) 0.33649(15) 0.1528(2) 0.0512(10) Uani 1 1 d . . . . .
O11 O -0.0054(3) 0.71085(15) 0.3726(2) 0.0485(10) Uani 1 1 d . . . . .
O12 O -0.1558(3) 0.72041(14) 0.3817(2) 0.0411(9) Uani 1 1 d . . . . .
N1 N 0.0310(3) 0.28819(18) -0.0253(2) 0.0424(11) Uani 1 1 d . . . . .
N2 N -0.1060(3) 0.25800(19) -0.2568(2) 0.0482(12) Uani 1 1 d . . . . .
H2A H -0.080851 0.274000 -0.291780 0.058 Uiso 1 1 calc R U . . .
N3 N -0.5493(4) 0.2083(2) -0.9103(3) 0.0725(18) Uani 1 1 d . . . . .
H3A H -0.587463 0.207064 -0.877578 0.087 Uiso 1 1 calc R U . . .
N4 N -0.6858(3) 0.23111(18) -1.1447(3) 0.0444(11) Uani 1 1 d . . . . .
C1 C -0.0486(4) 0.2593(3) -0.0409(3) 0.0516(16) Uani 1 1 d . . . . .
H1A H -0.071444 0.245241 0.001613 0.062 Uiso 1 1 calc R U . . .
C2 C -0.0995(4) 0.2489(3) -0.1154(3) 0.0532(16) Uani 1 1 d . . . . .
H2B H -0.155016 0.228789 -0.122485 0.064 Uiso 1 1 calc R U . . .
C3 C -0.0663(4) 0.2691(2) -0.1799(3) 0.0387(13) Uani 1 1 d . . . . .
C4 C 0.0141(4) 0.3009(2) -0.1641(3) 0.0446(14) Uani 1 1 d . . . . .
H4A H 0.036424 0.316856 -0.205544 0.054 Uiso 1 1 calc R U . . .
C5 C 0.0609(4) 0.3093(2) -0.0887(3) 0.0452(14) Uani 1 1 d . . . . .
H5A H 0.115487 0.330217 -0.080230 0.054 Uiso 1 1 calc R U . . .
C6 C -0.1812(5) 0.2244(3) -0.2854(3) 0.0603(18) Uani 1 1 d . . . . .
C7 C -0.2090(11) 0.2263(6) -0.3729(8) 0.055(4) Uiso 0.5 1 d . . P A 1
H7A H -0.237619 0.260807 -0.388423 0.066 Uiso 0.5 1 calc R U P A 1
H7B H -0.152351 0.223114 -0.395404 0.066 Uiso 0.5 1 calc R U P A 1
C8 C -0.2761(10) 0.1839(6) -0.4055(8) 0.063(4) Uiso 0.5 1 d . . P A 1
H8A H -0.335950 0.189483 -0.388473 0.076 Uiso 0.5 1 calc R U P A 1
H8B H -0.250966 0.149479 -0.385490 0.076 Uiso 0.5 1 calc R U P A 1
C9 C -0.2940(12) 0.1835(7) -0.4995(8) 0.072(4) Uiso 0.5 1 d . . P A 1
H9A H -0.308508 0.219769 -0.518091 0.087 Uiso 0.5 1 calc R U P A 1
H9B H -0.235368 0.173118 -0.515420 0.087 Uiso 0.5 1 calc R U P A 1
C10 C -0.3592(16) 0.1533(10) -0.5338(12) 0.129(7) Uiso 0.5 1 d . . P A 1
H10A H -0.414236 0.160023 -0.510254 0.155 Uiso 0.5 1 calc R U P A 1
H10B H -0.339173 0.116895 -0.520146 0.155 Uiso 0.5 1 calc R U P A 1
C11 C -0.3959(12) 0.1549(9) -0.6291(11) 0.122(7) Uiso 0.5 1 d D . P A 1
H11A H -0.441046 0.126040 -0.643932 0.146 Uiso 0.5 1 calc R U P A 1
H11B H -0.429390 0.188303 -0.642936 0.146 Uiso 0.5 1 calc R U P A 1
C12 C -0.3216(12) 0.1501(12) -0.6747(7) 0.128(8) Uiso 0.5 1 d D . P A 1
H12A H -0.288978 0.116157 -0.663316 0.154 Uiso 0.5 1 calc R U P A 1
H12B H -0.275520 0.178583 -0.660519 0.154 Uiso 0.5 1 calc R U P A 1
C13 C -0.3628(11) 0.1533(6) -0.7581(8) 0.079(5) Uiso 0.5 1 d D . P A 1
H13A H -0.310477 0.156338 -0.785893 0.095 Uiso 0.5 1 calc R U P A 1
H13B H -0.393034 0.119081 -0.773008 0.095 Uiso 0.5 1 calc R U P A 1
C14 C -0.4311(9) 0.1944(5) -0.7896(7) 0.051(3) Uiso 0.5 1 d D . P A 1
H14A H -0.408261 0.227985 -0.764950 0.061 Uiso 0.5 1 calc R U P A 1
H14B H -0.490180 0.186105 -0.772775 0.061 Uiso 0.5 1 calc R U P A 1
C7' C -0.1888(9) 0.2095(5) -0.3732(7) 0.043(4) Uiso 0.5 1 d D . P A 2
H7'A H -0.210854 0.240976 -0.404250 0.052 Uiso 0.5 1 calc R U P A 2
H7'B H -0.125200 0.201862 -0.381388 0.052 Uiso 0.5 1 calc R U P A 2
C8' C -0.2513(11) 0.1636(5) -0.4064(7) 0.074(5) Uiso 0.5 1 d D . P A 2
H8'A H -0.315129 0.168915 -0.396945 0.089 Uiso 0.5 1 calc R U P A 2
H8'B H -0.226638 0.130420 -0.381270 0.089 Uiso 0.5 1 calc R U P A 2
C9' C -0.2528(13) 0.1610(7) -0.4933(7) 0.103(6) Uiso 0.5 1 d D . P A 2
H9'A H -0.276381 0.194887 -0.516571 0.124 Uiso 0.5 1 calc R U P A 2
H9'B H -0.187901 0.157069 -0.500940 0.124 Uiso 0.5 1 calc R U P A 2
C10' C -0.3113(14) 0.1170(7) -0.5374(8) 0.124(7) Uiso 0.5 1 d D . P A 2
H10C H -0.374781 0.118096 -0.525787 0.149 Uiso 0.5 1 calc R U P A 2
H10D H -0.283302 0.082727 -0.519536 0.149 Uiso 0.5 1 calc R U P A 2
C11' C -0.3178(15) 0.1216(6) -0.6248(8) 0.126(7) Uiso 0.5 1 d D . P A 2
H11C H -0.255233 0.113632 -0.635260 0.151 Uiso 0.5 1 calc R U P A 2
H11D H -0.359805 0.093351 -0.649204 0.151 Uiso 0.5 1 calc R U P A 2
C12' C -0.3505(19) 0.1725(7) -0.6676(9) 0.133(9) Uiso 0.5 1 d D . P A 2
H12C H -0.299383 0.198315 -0.654692 0.159 Uiso 0.5 1 calc R U P A 2
H12D H -0.403470 0.186059 -0.646102 0.159 Uiso 0.5 1 calc R U P A 2
C13' C -0.3807(18) 0.1715(8) -0.7557(9) 0.136(9) Uiso 0.5 1 d D . P A 2
H13C H -0.324494 0.168470 -0.778766 0.163 Uiso 0.5 1 calc R U P A 2
H13D H -0.419063 0.139788 -0.770524 0.163 Uiso 0.5 1 calc R U P A 2
C14' C -0.4363(13) 0.2196(7) -0.7901(10) 0.089(6) Uiso 0.5 1 d D . P A 2
H14C H -0.399365 0.252243 -0.780117 0.107 Uiso 0.5 1 calc R U P A 2
H14D H -0.495085 0.223449 -0.770844 0.107 Uiso 0.5 1 calc R U P A 2
C15 C -0.4542(6) 0.2034(4) -0.8782(4) 0.098(3) Uani 1 1 d . . . . .
C16 C -0.5910(4) 0.2150(3) -0.9890(3) 0.0538(16) Uani 1 1 d . . . . .
C17 C -0.5413(5) 0.2189(3) -1.0501(4) 0.078(2) Uani 1 1 d . . . . .
H17A H -0.475418 0.216364 -1.040251 0.094 Uiso 1 1 calc R U . . .
C18 C -0.5913(5) 0.2267(3) -1.1254(4) 0.069(2) Uani 1 1 d . . . . .
H18A H -0.557078 0.228950 -1.165781 0.083 Uiso 1 1 calc R U . . .
C19 C -0.7318(4) 0.2277(2) -1.0851(3) 0.0452(14) Uani 1 1 d . . . . .
H19A H -0.797706 0.230698 -1.096481 0.054 Uiso 1 1 calc R U . . .
C20 C -0.6886(4) 0.2201(2) -1.0082(3) 0.0496(15) Uani 1 1 d . . . . .
H20A H -0.724710 0.218404 -0.969089 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2808(4) 0.1545(2) 0.2701(3) 0.0412(13) Uani 1 1 d . . . . .
C22 C 0.3066(4) 0.0996(2) 0.2994(3) 0.0420(13) Uani 1 1 d . . . . .
C23 C 0.2484(4) 0.0713(2) 0.3400(3) 0.0475(14) Uani 1 1 d . . . . .
H23A H 0.191062 0.086402 0.346193 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2728(5) 0.0220(2) 0.3712(4) 0.0564(16) Uani 1 1 d . . . . .
H24A H 0.232671 0.003454 0.398017 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3570(5) 0.0004(3) 0.3622(4) 0.0650(19) Uani 1 1 d . . . . .
C26 C 0.4146(5) 0.0266(3) 0.3189(5) 0.085(3) Uani 1 1 d . . . . .
H26A H 0.470733 0.010818 0.311105 0.101 Uiso 1 1 calc R U . . .
C27 C 0.3886(5) 0.0758(2) 0.2878(4) 0.0671(19) Uani 1 1 d . . . . .
H27A H 0.427032 0.093297 0.258307 0.081 Uiso 1 1 calc R U . . .
C28 C 0.4599(6) -0.0754(3) 0.3928(6) 0.079(2) Uani 1 1 d . . . . .
C29 C 0.5371(7) -0.0730(3) 0.4516(7) 0.110(3) Uani 1 1 d . . . . .
H29A H 0.536894 -0.051269 0.495189 0.131 Uiso 1 1 calc R U . . .
C30 C 0.6189(5) -0.1041(3) 0.4461(5) 0.085(2) Uani 1 1 d . . . . .
H30A H 0.673654 -0.101703 0.484858 0.102 Uiso 1 1 calc R U . . .
C31 C 0.6157(4) -0.1376(2) 0.3830(3) 0.0479(14) Uani 1 1 d . . . . .
C32 C 0.5347(5) -0.1404(3) 0.3266(4) 0.080(2) Uani 1 1 d . . . . .
H32A H 0.531343 -0.164218 0.284804 0.096 Uiso 1 1 calc R U . . .
C33 C 0.4565(6) -0.1077(4) 0.3313(5) 0.096(3) Uani 1 1 d . . . . .
H33A H 0.402588 -0.108631 0.291548 0.115 Uiso 1 1 calc R U . . .
C34 C 0.6991(4) -0.1716(2) 0.3761(3) 0.0428(13) Uani 1 1 d . . . . .
C35 C 0.0705(4) 0.3304(2) 0.2267(3) 0.0407(13) Uani 1 1 d . . . . .
C36 C 0.0199(4) 0.3656(2) 0.2734(3) 0.0407(13) Uani 1 1 d . . . . .
C37 C 0.0379(4) 0.3637(2) 0.3548(3) 0.0513(15) Uani 1 1 d . . . . .
H37A H 0.080851 0.338668 0.380704 0.062 Uiso 1 1 calc R U . . .
C38 C -0.0060(5) 0.3978(2) 0.3982(3) 0.0590(17) Uani 1 1 d . . . . .
H38A H 0.007840 0.396369 0.452975 0.071 Uiso 1 1 calc R U . . .
C39 C -0.0705(5) 0.4340(2) 0.3603(4) 0.0604(17) Uani 1 1 d . . . . .
C40 C -0.0912(6) 0.4363(3) 0.2792(4) 0.079(2) Uani 1 1 d . . . . .
H40A H -0.135714 0.460662 0.253515 0.095 Uiso 1 1 calc R U . . .
C41 C -0.0451(5) 0.4022(3) 0.2363(4) 0.0655(19) Uani 1 1 d . . . . .
H41A H -0.058277 0.404026 0.181560 0.079 Uiso 1 1 calc R U . . .
C42 C -0.1064(5) 0.5225(2) 0.3940(4) 0.0550(16) Uani 1 1 d . . . . .
C43 C -0.0262(5) 0.5443(2) 0.3750(4) 0.0604(17) Uani 1 1 d . . . . .
H43A H 0.022949 0.522417 0.365939 0.072 Uiso 1 1 calc R U . . .
C44 C -0.0194(4) 0.5987(2) 0.3696(3) 0.0535(16) Uani 1 1 d . . . . .
H44A H 0.034951 0.613840 0.356846 0.064 Uiso 1 1 calc R U . . .
C45 C -0.0930(4) 0.6318(2) 0.3829(3) 0.0389(13) Uani 1 1 d . . . . .
C46 C -0.1730(4) 0.6088(2) 0.4016(3) 0.0503(15) Uani 1 1 d . . . . .
H46A H -0.222834 0.630463 0.410060 0.060 Uiso 1 1 calc R U . . .
C47 C -0.1797(5) 0.5542(2) 0.4079(4) 0.0550(16) Uani 1 1 d . . . . .
H47A H -0.233324 0.538870 0.421559 0.066 Uiso 1 1 calc R U . . .
C48 C -0.0827(4) 0.6910(2) 0.3781(3) 0.0381(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O6 1.989(4) 2_655 ?
Co1 O8 2.058(4) . ?
Co1 O4 2.076(4) . ?
Co1 N4 2.118(4) 4_667 ?
Co1 O3 2.199(4) . ?
Co1 O12 2.334(3) 2_545 ?
Co1 C21 2.457(5) . ?
Co2 O9 1.932(4) . ?
Co2 O7 1.972(4) 2_655 ?
Co2 O12 1.979(4) 2_545 ?
Co2 N1 2.015(4) . ?
N5 C50 1.25(3) . ?
N5 C49 1.47(3) . ?
N5 C51 1.5000(10) . ?
C51 O13 1.2401(10) . ?
N6 C54 1.30(2) . ?
N6 C53 1.414(17) . ?
N6 C52 1.57(3) . ?
C52 O14 1.2402(10) . ?
N7 C56 1.36(3) . ?
N7 C57 1.39(3) . ?
N7 C55 1.53(2) . ?
C57 O15 1.2400(10) . ?
O1 C6 1.262(13) . ?
O2 C15 1.33(3) . ?
O5 C28 1.36(3) . ?
O5 C25 1.37(3) . ?
O10 C39 1.429(11) . ?
O10 C42 1.491(11) . ?
O1' C6 1.214(16) . ?
O2' C15 1.12(4) . ?
O5' C28 1.46(3) . ?
O5' C25 1.47(3) . ?
O10' C42 1.346(13) . ?
O10' C39 1.433(13) . ?
O3 C21 1.258(6) . ?
O4 C21 1.269(6) . ?
O6 C34 1.263(6) . ?
O7 C34 1.247(6) . ?
O8 C35 1.257(6) . ?
O9 C35 1.264(6) . ?
O11 C48 1.236(6) . ?
O12 C48 1.293(6) . ?
N1 C1 1.334(7) . ?
N1 C5 1.358(7) . ?
N2 C3 1.369(6) . ?
N2 C6 1.381(8) . ?
N3 C15 1.375(9) . ?
N3 C16 1.386(7) . ?
N4 C19 1.331(7) . ?
N4 C18 1.336(7) . ?
C1 C2 1.377(7) . ?
C2 C3 1.389(7) . ?
C3 C4 1.384(7) . ?
C4 C5 1.362(7) . ?
C6 C7 1.489(15) . ?
C6 C7' 1.545(13) . ?
C7 C8 1.469(18) . ?
C8 C9 1.596(18) . ?
C9 C10 1.26(2) . ?
C10 C11 1.63(2) . ?
C11 C12 1.4500(10) . ?
C12 C13 1.4503(10) . ?
C13 C14 1.4501(10) . ?
C14 C15 1.520(14) . ?
C7' C8' 1.5000(10) . ?
C8' C9' 1.5002(10) . ?
C9' C10' 1.4998(10) . ?
C10' C11' 1.5000(10) . ?
C11' C12' 1.5000(10) . ?
C12' C13' 1.5002(10) . ?
C13' C14' 1.5000(10) . ?
C14' C15 1.549(19) . ?
C16 C20 1.380(8) . ?
C16 C17 1.389(8) . ?
C17 C18 1.372(8) . ?
C19 C20 1.366(7) . ?
C21 C22 1.486(7) . ?
C22 C27 1.368(8) . ?
C22 C23 1.384(7) . ?
C23 C24 1.364(7) . ?
C24 C25 1.358(8) . ?
C25 C26 1.382(9) . ?
C26 C27 1.364(8) . ?
C28 C33 1.329(11) . ?
C28 C29 1.351(12) . ?
C29 C30 1.427(10) . ?
C30 C31 1.369(8) . ?
C31 C32 1.365(8) . ?
C31 C34 1.491(8) . ?
C32 C33 1.403(9) . ?
C35 C36 1.476(7) . ?
C36 C41 1.374(7) . ?
C36 C37 1.381(7) . ?
C37 C38 1.367(8) . ?
C38 C39 1.367(8) . ?
C39 C40 1.377(8) . ?
C40 C41 1.379(8) . ?
C42 C43 1.369(9) . ?
C42 C47 1.375(8) . ?
C43 C44 1.368(8) . ?
C44 C45 1.395(7) . ?
C45 C46 1.377(7) . ?
C45 C48 1.490(8) . ?
C46 C47 1.374(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co1 O8 101.53(17) 2_655 . ?
O6 Co1 O4 155.36(17) 2_655 . ?
O8 Co1 O4 102.67(14) . . ?
O6 Co1 N4 95.73(17) 2_655 4_667 ?
O8 Co1 N4 88.31(16) . 4_667 ?
O4 Co1 N4 89.56(16) . 4_667 ?
O6 Co1 O3 94.05(17) 2_655 . ?
O8 Co1 O3 164.39(15) . . ?
O4 Co1 O3 61.73(14) . . ?
N4 Co1 O3 91.05(16) 4_667 . ?
O6 Co1 O12 87.44(14) 2_655 2_545 ?
O8 Co1 O12 93.43(13) . 2_545 ?
O4 Co1 O12 86.57(13) . 2_545 ?
N4 Co1 O12 176.02(15) 4_667 2_545 ?
O3 Co1 O12 86.32(14) . 2_545 ?
O6 Co1 C21 124.75(19) 2_655 . ?
O8 Co1 C21 133.69(18) . . ?
O4 Co1 C21 31.09(16) . . ?
N4 Co1 C21 88.73(17) 4_667 . ?
O3 Co1 C21 30.71(16) . . ?
O12 Co1 C21 87.48(15) 2_545 . ?
O9 Co2 O7 105.89(17) . 2_655 ?
O9 Co2 O12 119.19(15) . 2_545 ?
O7 Co2 O12 104.66(16) 2_655 2_545 ?
O9 Co2 N1 111.67(17) . . ?
O7 Co2 N1 105.85(17) 2_655 . ?
O12 Co2 N1 108.51(16) 2_545 . ?
C50 N5 C49 115(2) . . ?
C50 N5 C51 122(3) . . ?
C49 N5 C51 118(2) . . ?
O13 C51 N5 113(2) . . ?
C54 N6 C53 111.3(13) . . ?
C54 N6 C52 112.7(10) . . ?
C53 N6 C52 135.7(15) . . ?
O14 C52 N6 120.9(19) . . ?
C56 N7 C57 121(2) . . ?
C56 N7 C55 112.7(19) . . ?
C57 N7 C55 125.8(19) . . ?
O15 C57 N7 118(3) . . ?
C28 O5 C25 122.3(18) . . ?
C39 O10 C42 108.6(7) . . ?
C28 O5' C25 110.0(17) . . ?
C42 O10' C39 117.1(9) . . ?
C21 O3 Co1 86.0(3) . . ?
C21 O4 Co1 91.3(3) . . ?
C34 O6 Co1 142.9(4) . 2_645 ?
C34 O7 Co2 120.4(4) . 2_645 ?
C35 O8 Co1 141.0(4) . . ?
C35 O9 Co2 121.1(3) . . ?
C48 O12 Co2 108.6(3) . 2 ?
C48 O12 Co1 113.9(3) . 2 ?
Co2 O12 Co1 94.17(14) 2 2 ?
C1 N1 C5 116.0(4) . . ?
C1 N1 Co2 122.2(4) . . ?
C5 N1 Co2 121.4(4) . . ?
C3 N2 C6 128.2(5) . . ?
C15 N3 C16 127.7(6) . . ?
C19 N4 C18 115.7(5) . . ?
C19 N4 Co1 119.8(4) . 4_464 ?
C18 N4 Co1 124.1(4) . 4_464 ?
N1 C1 C2 124.7(5) . . ?
C1 C2 C3 118.7(5) . . ?
N2 C3 C4 118.8(5) . . ?
N2 C3 C2 124.3(5) . . ?
C4 C3 C2 116.9(5) . . ?
C5 C4 C3 121.0(5) . . ?
N1 C5 C4 122.6(5) . . ?
O1' C6 N2 118.8(8) . . ?
O1 C6 N2 125.1(7) . . ?
O1 C6 C7 122.5(9) . . ?
N2 C6 C7 112.4(7) . . ?
O1' C6 C7' 127.4(9) . . ?
N2 C6 C7' 113.5(6) . . ?
C8 C7 C6 113.1(11) . . ?
C7 C8 C9 111.0(12) . . ?
C10 C9 C8 116.2(16) . . ?
C9 C10 C11 121.8(19) . . ?
C12 C11 C10 114.9(14) . . ?
C11 C12 C13 109.6(15) . . ?
C14 C13 C12 121.8(15) . . ?
C13 C14 C15 118.8(10) . . ?
C8' C7' C6 118.9(9) . . ?
C7' C8' C9' 107.9(10) . . ?
C10' C9' C8' 116.0(11) . . ?
C9' C10' C11' 112.0(13) . . ?
C12' C11' C10' 121.0(15) . . ?
C11' C12' C13' 119.2(14) . . ?
C14' C13' C12' 114.6(14) . . ?
C13' C14' C15 98.9(12) . . ?
O2' C15 N3 119(2) . . ?
O2 C15 N3 124(2) . . ?
O2 C15 C14 117.8(19) . . ?
N3 C15 C14 115.0(8) . . ?
O2' C15 C14' 121(2) . . ?
N3 C15 C14' 109.5(9) . . ?
C20 C16 N3 118.2(5) . . ?
C20 C16 C17 117.1(5) . . ?
N3 C16 C17 124.6(6) . . ?
C18 C17 C16 118.8(6) . . ?
N4 C18 C17 124.5(6) . . ?
N4 C19 C20 124.2(5) . . ?
C19 C20 C16 119.7(6) . . ?
O3 C21 O4 120.7(5) . . ?
O3 C21 C22 120.8(5) . . ?
O4 C21 C22 118.5(5) . . ?
O3 C21 Co1 63.2(3) . . ?
O4 C21 Co1 57.6(3) . . ?
C22 C21 Co1 172.0(4) . . ?
C27 C22 C23 118.3(5) . . ?
C27 C22 C21 121.1(5) . . ?
C23 C22 C21 120.7(5) . . ?
C24 C23 C22 121.9(5) . . ?
C25 C24 C23 118.6(6) . . ?
C24 C25 O5 117.8(11) . . ?
C24 C25 C26 120.8(6) . . ?
O5 C25 C26 119.9(11) . . ?
C24 C25 O5' 109.8(12) . . ?
C26 C25 O5' 128.7(12) . . ?
C27 C26 C25 119.6(6) . . ?
C26 C27 C22 120.7(6) . . ?
C33 C28 C29 121.7(7) . . ?
C33 C28 O5 129.7(15) . . ?
C29 C28 O5 108.6(15) . . ?
C33 C28 O5' 109.4(15) . . ?
C29 C28 O5' 127.6(16) . . ?
C28 C29 C30 119.4(8) . . ?
C31 C30 C29 119.0(7) . . ?
C32 C31 C30 119.5(6) . . ?
C32 C31 C34 119.9(5) . . ?
C30 C31 C34 120.6(6) . . ?
C31 C32 C33 120.5(7) . . ?
C28 C33 C32 119.7(7) . . ?
O7 C34 O6 124.6(5) . . ?
O7 C34 C31 118.9(5) . . ?
O6 C34 C31 116.5(5) . . ?
O8 C35 O9 123.8(5) . . ?
O8 C35 C36 119.7(5) . . ?
O9 C35 C36 116.5(5) . . ?
C41 C36 C37 118.2(5) . . ?
C41 C36 C35 120.2(5) . . ?
C37 C36 C35 121.5(5) . . ?
C38 C37 C36 121.5(5) . . ?
C39 C38 C37 119.4(5) . . ?
C38 C39 C40 120.6(6) . . ?
C38 C39 O10 126.8(7) . . ?
C40 C39 O10 111.7(7) . . ?
C38 C39 O10' 112.1(7) . . ?
C40 C39 O10' 126.9(7) . . ?
C39 C40 C41 119.3(6) . . ?
C36 C41 C40 121.0(5) . . ?
O10' C42 C43 116.3(7) . . ?
O10' C42 C47 121.0(8) . . ?
C43 C42 C47 121.3(6) . . ?
C43 C42 O10 129.2(6) . . ?
C47 C42 O10 109.2(7) . . ?
C44 C43 C42 119.1(6) . . ?
C43 C44 C45 120.7(6) . . ?
C46 C45 C44 119.0(5) . . ?
C46 C45 C48 121.5(5) . . ?
C44 C45 C48 119.5(5) . . ?
C47 C46 C45 120.5(5) . . ?
C46 C47 C42 119.4(6) . . ?
O11 C48 O12 121.5(5) . . ?
O11 C48 C45 120.2(5) . . ?
O12 C48 C45 118.2(5) . . ?

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2287010'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-09-04 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            'C34 H37 Co N4 O9.50 S'
_chemical_formula_weight         744.66

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'
S S 0.1246 0.1234 '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                   27.6580(9)
_cell_length_b                   11.2065(4)
_cell_length_c                   24.7275(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.9880(16)
_cell_angle_gamma                90
_cell_volume                     6946.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.33
_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    1.424
_exptl_crystal_F_000             3104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6522
_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            26738
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.625
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6767
_reflns_number_gt                5305
_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)+(0.0804P)²+0.3731P] 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         6767
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.05451(2) 0.12808(3) 0.22631(2) 0.01638(11) Uani 1 1 d . . . . .
S S -0.20544(2) -0.18455(5) -0.07987(2) 0.01905(15) Uani 1 1 d . . . . .
O1 O 0.11400(8) -0.35931(16) 0.08927(8) 0.0436(5) Uani 1 1 d . . . . .
O2 O 0.08292(8) 0.40061(19) -0.02445(8) 0.0439(5) Uani 1 1 d . . . . .
O3 O -0.00689(7) 0.01969(13) 0.17094(6) 0.0233(4) Uani 1 1 d . . . . .
O4 O -0.07604(6) 0.03072(13) 0.19598(6) 0.0235(4) Uani 1 1 d . . . . .
O5 O -0.17784(6) -0.19160(14) -0.11790(6) 0.0261(4) Uani 1 1 d . . . . .
O6 O -0.22971(7) -0.29030(13) -0.06981(7) 0.0267(4) Uani 1 1 d . . . . .
O7 O -0.41911(7) 0.16951(15) -0.17223(7) 0.0291(4) Uani 1 1 d . . . . .
O8 O -0.38054(6) 0.25257(13) -0.22650(6) 0.0230(4) Uani 1 1 d . . . . .
O9 O 0.000000 0.2253(2) 0.250000 0.0190(5) Uani 1 2 d S T P . .
N1 N 0.10618(8) 0.01065(16) 0.20605(8) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.18286(8) -0.28448(17) 0.17082(8) 0.0267(5) Uani 1 1 d . . . . .
H2A H 0.215532 -0.296018 0.195490 0.032 Uiso 1 1 calc R U . . .
N3 N 0.03633(7) 0.23657(16) 0.14705(7) 0.0202(4) Uani 1 1 d . . . . .
N4 N 0.00144(9) 0.36548(18) -0.02500(8) 0.0307(5) Uani 1 1 d . . . . .
H4A H -0.032135 0.370038 -0.047686 0.037 Uiso 1 1 calc R U . . .
C1 C 0.14814(9) -0.0446(2) 0.24853(9) 0.0246(5) Uani 1 1 d . . . . .
H1A H 0.160293 -0.016197 0.287398 0.030 Uiso 1 1 calc R U . . .
C2 C 0.17434(10) -0.1403(2) 0.23841(10) 0.0264(6) Uani 1 1 d . . . . .
H2B H 0.203457 -0.174261 0.269667 0.032 Uiso 1 1 calc R U . . .
C3 C 0.15675(10) -0.1858(2) 0.18077(10) 0.0239(5) Uani 1 1 d . . . . .
C4 C 0.11405(10) -0.1273(2) 0.13547(10) 0.0267(6) Uani 1 1 d . . . . .
H4B H 0.101635 -0.152577 0.096060 0.032 Uiso 1 1 calc R U . . .
C5 C 0.09085(10) -0.0321(2) 0.15024(9) 0.0247(5) Uani 1 1 d . . . . .
H5B H 0.062558 0.005713 0.119598 0.030 Uiso 1 1 calc R U . . .
C6 C 0.16061(11) -0.3641(2) 0.12501(11) 0.0297(6) Uani 1 1 d . . . . .
C7 C 0.19836(11) -0.4578(2) 0.12151(12) 0.0357(6) Uani 1 1 d . . . . .
H7A H 0.177981 -0.518422 0.093004 0.043 Uiso 1 1 calc R U . . .
H7B H 0.216182 -0.495851 0.160177 0.043 Uiso 1 1 calc R U . . .
C8 C 0.24002(12) -0.4074(2) 0.10314(11) 0.0363(7) Uani 1 1 d . . . . .
H8A H 0.259979 -0.473142 0.097070 0.044 Uiso 1 1 calc R U . . .
H8B H 0.264789 -0.359386 0.135711 0.044 Uiso 1 1 calc R U . . .
C9 C 0.21813(13) -0.3316(3) 0.04711(12) 0.0440(7) Uani 1 1 d . . . . .
H9A H 0.201993 -0.260465 0.054709 0.053 Uiso 1 1 calc R U . . .
H9B H 0.190294 -0.376022 0.015591 0.053 Uiso 1 1 calc R U . . .
C10 C 0.25984(13) -0.2944(2) 0.02563(12) 0.0431(7) Uani 1 1 d . . . . .
H10A H 0.272580 -0.365202 0.013108 0.052 Uiso 1 1 calc R U . . .
H10B H 0.289890 -0.259660 0.058861 0.052 Uiso 1 1 calc R U . . .
C11 C -0.01418(10) 0.2466(2) 0.10396(9) 0.0239(5) Uani 1 1 d . . . . .
H11A H -0.042157 0.222253 0.112834 0.029 Uiso 1 1 calc R U . . .
C12 C -0.02614(10) 0.2907(2) 0.04816(10) 0.0268(6) Uani 1 1 d . . . . .
H12A H -0.061492 0.295972 0.020293 0.032 Uiso 1 1 calc R U . . .
C13 C 0.01476(10) 0.3279(2) 0.03312(9) 0.0230(5) Uani 1 1 d . . . . .
C14 C 0.06653(10) 0.3236(2) 0.07773(10) 0.0263(5) Uani 1 1 d . . . . .
H14A H 0.095123 0.350637 0.070662 0.032 Uiso 1 1 calc R U . . .
C15 C 0.07445(10) 0.2781(2) 0.13280(10) 0.0262(5) Uani 1 1 d . . . . .
H15A H 0.109256 0.276382 0.162251 0.031 Uiso 1 1 calc R U . . .
C16 C 0.03492(12) 0.3964(2) -0.05103(11) 0.0309(6) Uani 1 1 d . . . . .
C17 C 0.00541(12) 0.4187(2) -0.11741(10) 0.0367(7) Uani 1 1 d . . . . .
H17A H 0.024290 0.478321 -0.129536 0.044 Uiso 1 1 calc R U . . .
H17B H -0.029978 0.449209 -0.126319 0.044 Uiso 1 1 calc R U . . .
C18 C 0.00085(13) 0.3036(2) -0.15223(11) 0.0416(7) Uani 1 1 d . . . . .
H18A H 0.035813 0.282338 -0.149485 0.050 Uiso 1 1 calc R U . . .
H18B H -0.010886 0.239815 -0.134068 0.050 Uiso 1 1 calc R U . . .
C19 C -0.03792(13) 0.3139(3) -0.21780(12) 0.0506(8) Uani 1 1 d . . . . .
H19A H -0.036541 0.240566 -0.237954 0.061 Uiso 1 1 calc R U . . .
H19B H -0.073801 0.321695 -0.220503 0.061 Uiso 1 1 calc R U . . .
C20 C -0.02711(12) 0.4175(3) -0.25014(11) 0.0452(8) Uani 1 1 d . . . . .
H20A H -0.053649 0.416982 -0.291218 0.054 Uiso 1 1 calc R U . . .
H20B H -0.031495 0.491103 -0.232042 0.054 Uiso 1 1 calc R U . . .
C21 C -0.05491(10) 0.00607(19) 0.16149(9) 0.0200(5) Uani 1 1 d . . . . .
C22 C -0.09151(9) -0.04429(19) 0.10116(9) 0.0189(5) Uani 1 1 d . . . . .
C23 C -0.14100(9) -0.0904(2) 0.09191(9) 0.0235(5) Uani 1 1 d . . . . .
H23A H -0.151031 -0.092810 0.123359 0.028 Uiso 1 1 calc R U . . .
C24 C -0.17527(10) -0.1326(2) 0.03687(10) 0.0240(5) Uani 1 1 d . . . . .
H24A H -0.208271 -0.163585 0.031151 0.029 Uiso 1 1 calc R U . . .
C25 C -0.16060(9) -0.12880(18) -0.00992(9) 0.0182(5) Uani 1 1 d . . . . .
C26 C -0.11142(10) -0.0836(2) -0.00202(10) 0.0273(6) Uani 1 1 d . . . . .
H26A H -0.101755 -0.080890 -0.033749 0.033 Uiso 1 1 calc R U . . .
C27 C -0.07682(10) -0.0424(2) 0.05395(10) 0.0260(5) Uani 1 1 d . . . . .
H27A H -0.043463 -0.013156 0.059910 0.031 Uiso 1 1 calc R U . . .
C28 C -0.25579(9) -0.07541(19) -0.11015(9) 0.0195(5) Uani 1 1 d . . . . .
C29 C -0.29580(10) -0.0676(2) -0.09025(10) 0.0263(5) Uani 1 1 d . . . . .
H29A H -0.295416 -0.117654 -0.060084 0.032 Uiso 1 1 calc R U . . .
C30 C -0.33616(10) 0.0153(2) -0.11573(10) 0.0261(5) Uani 1 1 d . . . . .
H30A H -0.363061 0.021107 -0.102681 0.031 Uiso 1 1 calc R U . . .
C31 C -0.33661(9) 0.0903(2) -0.16092(9) 0.0216(5) Uani 1 1 d . . . . .
C32 C -0.29652(10) 0.0808(2) -0.17998(11) 0.0305(6) Uani 1 1 d . . . . .
H32A H -0.296994 0.130189 -0.210429 0.037 Uiso 1 1 calc R U . . .
C33 C -0.25570(10) -0.0009(2) -0.15452(11) 0.0296(6) Uani 1 1 d . . . . .
H33A H -0.228488 -0.005572 -0.167142 0.036 Uiso 1 1 calc R U . . .
C34 C -0.38232(10) 0.1783(2) -0.18858(9) 0.0229(5) Uani 1 1 d . . . . .
O10 O -0.20964(7) -0.18569(16) -0.24298(7) 0.0352(4) Uani 1 1 d . . . . .
H10C H -0.198294 -0.186010 -0.205228 0.042 Uiso 1 1 d R U . . .
H10D H -0.184073 -0.205440 -0.251638 0.042 Uiso 1 1 d R U . . .
H9C H 0.0237(13) 0.264(3) 0.2780(14) 0.065(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 O3 2.0663(15) . ?
Co O4 2.0665(14) 2 ?
Co O9 2.1330(12) . ?
Co O8 2.1464(15) 8_556 ?
Co N1 2.1516(18) . ?
Co N3 2.1770(17) . ?
S O6 1.4347(16) . ?
S O5 1.4420(16) . ?
S C25 1.763(2) . ?
S C28 1.765(2) . ?
O1 C6 1.218(3) . ?
O2 C16 1.208(3) . ?
O3 C21 1.257(3) . ?
O4 C21 1.252(3) . ?
O7 C34 1.247(3) . ?
O8 C34 1.270(3) . ?
O9 H9C 0.85(3) . ?
O9 H9C 0.85(3) 2 ?
N1 C1 1.343(3) . ?
N1 C5 1.349(3) . ?
N2 C6 1.367(3) . ?
N2 C3 1.398(3) . ?
N2 H2A 0.8600 . ?
N3 C15 1.329(3) . ?
N3 C11 1.357(3) . ?
N4 C16 1.377(3) . ?
N4 C13 1.390(3) . ?
N4 H4A 0.8600 . ?
C1 C2 1.375(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.394(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.401(3) . ?
C4 C5 1.372(3) . ?
C4 H4B 0.9300 . ?
C5 H5B 0.9300 . ?
C6 C7 1.509(3) . ?
C7 C8 1.515(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.516(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.518(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C10 1.521(5) 7_545 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.368(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.395(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.391(3) . ?
C14 C15 1.382(3) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.514(3) . ?
C17 C18 1.527(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.524(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.510(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C20 1.497(6) 2_554 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.514(3) . ?
C22 C23 1.389(3) . ?
C22 C27 1.389(3) . ?
C23 C24 1.373(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.379(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(3) . ?
C26 C27 1.388(3) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.380(3) . ?
C28 C29 1.391(3) . ?
C29 C30 1.383(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.394(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.380(3) . ?
C31 C34 1.519(3) . ?
C32 C33 1.382(3) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
O10 H10C 0.8499 . ?
O10 H10D 0.8503 . ?

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 O4 98.00(6) . 2 ?
O3 Co O9 90.22(6) . . ?
O4 Co O9 88.50(5) 2 . ?
O3 Co O8 172.49(6) . 8_556 ?
O4 Co O8 88.70(6) 2 8_556 ?
O9 Co O8 93.36(6) . 8_556 ?
O3 Co N1 85.82(7) . . ?
O4 Co N1 86.26(6) 2 . ?
O9 Co N1 172.92(7) . . ?
O8 Co N1 91.27(7) 8_556 . ?
O3 Co N3 85.36(6) . . ?
O4 Co N3 176.54(7) 2 . ?
O9 Co N3 92.33(6) . . ?
O8 Co N3 87.90(6) 8_556 . ?
N1 Co N3 93.19(6) . . ?
O6 S O5 118.89(10) . . ?
O6 S C25 108.02(10) . . ?
O5 S C25 108.21(10) . . ?
O6 S C28 107.62(10) . . ?
O5 S C28 107.55(10) . . ?
C25 S C28 105.82(10) . . ?
C21 O3 Co 134.65(13) . . ?
C21 O4 Co 135.72(15) . 2 ?
C34 O8 Co 121.68(15) . 8_455 ?
Co O9 Co 118.56(10) 2 . ?
Co O9 H9C 116(2) 2 . ?
Co O9 H9C 95(2) . . ?
Co O9 H9C 95(2) 2 2 ?
Co O9 H9C 116(2) . 2 ?
H9C O9 H9C 118(4) . 2 ?
C1 N1 C5 115.53(19) . . ?
C1 N1 Co 122.64(14) . . ?
C5 N1 Co 120.18(16) . . ?
C6 N2 C3 125.2(2) . . ?
C6 N2 H2A 117.4 . . ?
C3 N2 H2A 117.4 . . ?
C15 N3 C11 115.57(18) . . ?
C15 N3 Co 121.78(15) . . ?
C11 N3 Co 121.53(15) . . ?
C16 N4 C13 128.5(2) . . ?
C16 N4 H4A 115.7 . . ?
C13 N4 H4A 115.7 . . ?
N1 C1 C2 124.4(2) . . ?
N1 C1 H1A 117.8 . . ?
C2 C1 H1A 117.8 . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 H2B 120.4 . . ?
C3 C2 H2B 120.4 . . ?
C2 C3 N2 119.1(2) . . ?
C2 C3 C4 117.3(2) . . ?
N2 C3 C4 123.6(2) . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4B 120.6 . . ?
C3 C4 H4B 120.6 . . ?
N1 C5 C4 124.6(2) . . ?
N1 C5 H5B 117.7 . . ?
C4 C5 H5B 117.7 . . ?
O1 C6 N2 122.7(2) . . ?
O1 C6 C7 122.3(2) . . ?
N2 C6 C7 114.9(2) . . ?
C6 C7 C8 112.9(2) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 C9 115.0(2) . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C10 113.8(3) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C10 114.5(3) . 7_545 ?
C9 C10 H10A 108.6 . . ?
C10 C10 H10A 108.6 7_545 . ?
C9 C10 H10B 108.6 . . ?
C10 C10 H10B 108.6 7_545 . ?
H10A C10 H10B 107.6 . . ?
N3 C11 C12 123.5(2) . . ?
N3 C11 H11A 118.2 . . ?
C12 C11 H11A 118.2 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
N4 C13 C14 124.4(2) . . ?
N4 C13 C12 118.4(2) . . ?
C14 C13 C12 117.2(2) . . ?
C15 C14 C13 118.4(2) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
N3 C15 C14 125.2(2) . . ?
N3 C15 H15A 117.4 . . ?
C14 C15 H15A 117.4 . . ?
O2 C16 N4 123.8(2) . . ?
O2 C16 C17 123.3(2) . . ?
N4 C16 C17 112.8(2) . . ?
C16 C17 C18 110.5(2) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 112.9(2) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 114.4(2) . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C20 C20 C19 114.8(2) 2_554 . ?
C20 C20 H20A 108.6 2_554 . ?
C19 C20 H20A 108.6 . . ?
C20 C20 H20B 108.6 2_554 . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
O4 C21 O3 127.4(2) . . ?
O4 C21 C22 116.3(2) . . ?
O3 C21 C22 116.28(18) . . ?
C23 C22 C27 119.0(2) . . ?
C23 C22 C21 120.23(18) . . ?
C27 C22 C21 120.7(2) . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C26 120.8(2) . . ?
C24 C25 S 118.56(18) . . ?
C26 C25 S 120.63(16) . . ?
C25 C26 C27 119.0(2) . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 H26A 120.5 . . ?
C26 C27 C22 120.6(2) . . ?
C26 C27 H27A 119.7 . . ?
C22 C27 H27A 119.7 . . ?
C33 C28 C29 120.8(2) . . ?
C33 C28 S 119.39(18) . . ?
C29 C28 S 119.79(17) . . ?
C30 C29 C28 119.4(2) . . ?
C30 C29 H29A 120.3 . . ?
C28 C29 H29A 120.3 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C32 C31 C30 119.4(2) . . ?
C32 C31 C34 122.2(2) . . ?
C30 C31 C34 118.4(2) . . ?
C31 C32 C33 121.0(2) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C28 C33 C32 119.2(2) . . ?
C28 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
O7 C34 O8 125.6(2) . . ?
O7 C34 C31 116.15(19) . . ?
O8 C34 C31 118.2(2) . . ?
H10C O10 H10D 108.4 . . ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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 2287011'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-09-04 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            'C25 H25 Co N2 O6'
_chemical_formula_weight         508.40

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.7831(7)
_cell_length_b                   14.0167(10)
_cell_length_c                   13.2901(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.441(3)
_cell_angle_gamma                90
_cell_volume                     2377.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2540
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      23.37

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.765
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(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            16094
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         25.908
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             4190
_reflns_number_gt                2559
_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)+(0.0359P)²+0.7907P] 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         4190
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0877
_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 0.50609(4) 0.99104(4) 0.60932(3) 0.02291(17) Uani 1 1 d . . . . .
O1 O 0.8175(2) 0.9726(2) 1.07192(19) 0.0425(8) Uani 1 1 d . . . . .
O2 O 0.59577(19) 1.10815(19) 0.56628(19) 0.0351(7) Uani 1 1 d . . . . .
O3 O 0.58960(19) 1.12258(18) 0.39226(18) 0.0329(7) Uani 1 1 d . . . . .
O4 O 1.37802(18) 1.09102(19) 0.43040(18) 0.0331(7) Uani 1 1 d . . . . .
O5 O 1.38998(18) 1.08381(18) 0.60503(18) 0.0310(7) Uani 1 1 d . . . . .
N1 N 0.5517(2) 1.0095(2) 0.76428(19) 0.0231(7) Uani 1 1 d . . . . .
N2 N 0.6713(2) 1.0578(2) 1.06987(19) 0.0218(7) Uani 1 1 d . . . . .
H2A H 0.6334 1.0966 1.1050 0.026 Uiso 1 1 calc R U . . .
C1 C 0.5143(3) 1.0756(3) 0.8270(2) 0.0233(9) Uani 1 1 d . . . . .
H1A H 0.4577 1.1141 0.8012 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5522(3) 1.0924(3) 0.9276(2) 0.0229(9) Uani 1 1 d . . . . .
H2B H 0.5207 1.1401 0.9665 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6341(3) 1.0398(3) 0.9690(2) 0.0190(9) Uani 1 1 d . . . . .
C4 C 0.6721(3) 0.9700(3) 0.9057(3) 0.0327(11) Uani 1 1 d . . . . .
H4A H 0.7282 0.9302 0.9299 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6288(3) 0.9574(3) 0.8063(3) 0.0359(11) Uani 1 1 d . . . . .
H5A H 0.6570 0.9082 0.7669 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7591(3) 1.0215(3) 1.1178(3) 0.0265(10) Uani 1 1 d . . . . .
C7 C 0.7769(3) 1.0483(3) 1.2311(2) 0.0248(9) Uani 1 1 d . . . . .
H7A H 0.7776 1.1187 1.2376 0.030 Uiso 1 1 calc R U . . .
H7B H 0.7175 1.0239 1.2680 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8765(3) 1.0096(3) 1.2790(2) 0.0286(9) Uani 1 1 d . . . . .
H8A H 0.9358 1.0347 1.2424 0.034 Uiso 1 1 calc R U . . .
H8B H 0.8761 0.9393 1.2713 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8957(3) 1.0342(3) 1.3934(2) 0.0264(10) Uani 1 1 d . . . . .
H9A H 0.9035 1.1042 1.4007 0.032 Uiso 1 1 calc R U . . .
H9B H 0.8334 1.0149 1.4292 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9898(3) 0.9873(3) 1.4425(2) 0.0299(10) Uani 1 1 d . . . . .
H10A H 1.0521 1.0061 1.4063 0.036 Uiso 1 1 calc R U . . .
H10B H 0.9817 0.9173 1.4359 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6291(3) 1.1404(3) 0.4834(3) 0.0272(10) Uani 1 1 d . . . . .
C12 C 0.7213(3) 1.2021(3) 0.4931(3) 0.0231(9) Uani 1 1 d . . . . .
C13 C 0.7817(3) 1.1997(3) 0.5856(3) 0.0274(10) Uani 1 1 d . . . . .
H13A H 0.7600 1.1630 0.6407 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8707(3) 1.2508(3) 0.5935(3) 0.0305(10) Uani 1 1 d . . . . .
H14A H 0.9135 1.2495 0.6544 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9011(3) 1.3066(3) 0.5115(3) 0.0272(10) Uani 1 1 d . . . . .
C16 C 0.8405(3) 1.3089(3) 0.4201(3) 0.0283(10) Uani 1 1 d . . . . .
H16A H 0.8615 1.3467 0.3656 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7522(3) 1.2567(3) 0.4106(3) 0.0270(10) Uani 1 1 d . . . . .
H17A H 0.7108 1.2565 0.3488 0.032 Uiso 1 1 calc R U . . .
C18 C 0.9997(3) 1.3610(3) 0.5230(3) 0.0321(11) Uani 1 1 d . . . . .
H18A H 1.0034 1.4067 0.4665 0.039 Uiso 1 1 calc R U . . .
H18B H 1.0016 1.3978 0.5866 0.039 Uiso 1 1 calc R U . . .
C19 C 1.0901(3) 1.2963(3) 0.5242(3) 0.0281(10) Uani 1 1 d . . . . .
C20 C 1.1465(3) 1.2743(3) 0.6159(3) 0.0305(10) Uani 1 1 d . . . . .
H20A H 1.1262 1.3011 0.6775 0.037 Uiso 1 1 calc R U . . .
C21 C 1.2295(3) 1.2148(3) 0.6152(3) 0.0298(10) Uani 1 1 d . . . . .
H21A H 1.2677 1.1985 0.6763 0.036 Uiso 1 1 calc R U . . .
C22 C 1.2590(3) 1.1770(3) 0.5226(3) 0.0236(9) Uani 1 1 d . . . . .
C23 C 1.2026(3) 1.1980(3) 0.4305(3) 0.0356(11) Uani 1 1 d . . . . .
H23A H 1.2228 1.1711 0.3690 0.043 Uiso 1 1 calc R U . . .
C24 C 1.1198(3) 1.2567(3) 0.4319(3) 0.0359(11) Uani 1 1 d . . . . .
H24A H 1.0810 1.2719 0.3709 0.043 Uiso 1 1 calc R U . . .
C25 C 1.3489(3) 1.1135(3) 0.5196(3) 0.0257(10) Uani 1 1 d . . . . .
O6 O 0.5606(2) 1.20256(19) 1.17954(19) 0.0445(8) Uani 1 1 d . . . . .
H6C H 0.5665 1.1870 1.2414 0.053 Uiso 1 1 d R U . . .
H6D H 0.5614 1.2631 1.1755 0.053 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 O5 1.972(2) 1_455 ?
Co O4 1.972(2) 3_776 ?
Co O3 2.007(3) 3_676 ?
Co O2 2.101(3) . ?
Co N1 2.122(3) . ?
Co Co 2.9114(9) 3_676 ?
O1 C6 1.205(4) . ?
O2 C11 1.287(4) . ?
O3 C11 1.307(4) . ?
O3 Co 2.008(3) 3_676 ?
O4 C25 1.302(4) . ?
O4 Co 1.972(2) 3_776 ?
O5 C25 1.290(4) . ?
O5 Co 1.971(2) 1_655 ?
N1 C5 1.323(4) . ?
N1 C1 1.353(4) . ?
N2 C6 1.356(4) . ?
N2 C3 1.418(4) . ?
N2 H2A 0.8800 . ?
C1 C2 1.414(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.369(4) . ?
C2 H2B 0.9500 . ?
C3 C4 1.396(5) . ?
C4 C5 1.412(5) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.557(4) . ?
C7 C8 1.491(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.564(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.487(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C10 1.574(6) 3_778 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.462(5) . ?
C12 C17 1.411(5) . ?
C12 C13 1.413(5) . ?
C13 C14 1.343(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.415(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.401(5) . ?
C15 C18 1.473(5) . ?
C16 C17 1.345(5) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.469(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.412(5) . ?
C19 C24 1.418(5) . ?
C20 C21 1.351(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.410(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.415(5) . ?
C22 C25 1.457(5) . ?
C23 C24 1.341(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
O6 H6C 0.8499 . ?
O6 H6D 0.8501 . ?

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 162.39(10) 1_455 3_776 ?
O5 Co O3 93.77(10) 1_455 3_676 ?
O4 Co O3 90.09(11) 3_776 3_676 ?
O5 Co O2 84.20(10) 1_455 . ?
O4 Co O2 87.25(11) 3_776 . ?
O3 Co O2 163.54(10) 3_676 . ?
O5 Co N1 96.33(11) 1_455 . ?
O4 Co N1 99.42(11) 3_776 . ?
O3 Co N1 103.80(11) 3_676 . ?
O2 Co N1 92.66(10) . . ?
O5 Co Co 85.36(7) 1_455 3_676 ?
O4 Co Co 77.25(7) 3_776 3_676 ?
O3 Co Co 93.55(7) 3_676 3_676 ?
O2 Co Co 70.02(7) . 3_676 ?
N1 Co Co 162.39(8) . 3_676 ?
C11 O2 Co 136.2(3) . . ?
C11 O3 Co 111.2(2) . 3_676 ?
C25 O4 Co 130.1(2) . 3_776 ?
C25 O5 Co 120.2(2) . 1_655 ?
C5 N1 C1 113.6(3) . . ?
C5 N1 Co 119.8(2) . . ?
C1 N1 Co 126.5(2) . . ?
C6 N2 C3 126.7(3) . . ?
C6 N2 H2A 116.7 . . ?
C3 N2 H2A 116.7 . . ?
N1 C1 C2 125.7(3) . . ?
N1 C1 H1A 117.2 . . ?
C2 C1 H1A 117.2 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2B 120.0 . . ?
C1 C2 H2B 120.0 . . ?
C2 C3 C4 114.9(3) . . ?
C2 C3 N2 119.2(3) . . ?
C4 C3 N2 125.9(3) . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
N1 C5 C4 124.5(3) . . ?
N1 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
O1 C6 N2 119.8(3) . . ?
O1 C6 C7 124.6(3) . . ?
N2 C6 C7 115.7(3) . . ?
C8 C7 C6 113.4(3) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C9 114.5(3) . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 113.9(3) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C10 114.1(4) . 3_778 ?
C9 C10 H10A 108.7 . . ?
C10 C10 H10A 108.7 3_778 . ?
C9 C10 H10B 108.7 . . ?
C10 C10 H10B 108.7 3_778 . ?
H10A C10 H10B 107.6 . . ?
O2 C11 O3 126.6(4) . . ?
O2 C11 C12 116.0(3) . . ?
O3 C11 C12 117.3(3) . . ?
C17 C12 C13 121.7(3) . . ?
C17 C12 C11 120.9(3) . . ?
C13 C12 C11 117.3(3) . . ?
C14 C13 C12 118.1(4) . . ?
C14 C13 H13A 121.0 . . ?
C12 C13 H13A 121.0 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 C18 120.3(3) . . ?
C14 C15 C18 118.6(4) . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C12 119.6(4) . . ?
C16 C17 H17A 120.2 . . ?
C12 C17 H17A 120.2 . . ?
C19 C18 C15 110.5(3) . . ?
C19 C18 H18A 109.6 . . ?
C15 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C15 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C24 120.8(4) . . ?
C20 C19 C18 120.3(3) . . ?
C24 C19 C18 118.9(4) . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C20 C21 C22 119.3(4) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 C25 120.4(3) . . ?
C23 C22 C25 117.7(3) . . ?
C24 C23 C22 118.4(4) . . ?
C24 C23 H23A 120.8 . . ?
C22 C23 H23A 120.8 . . ?
C23 C24 C19 120.3(4) . . ?
C23 C24 H24A 119.8 . . ?
C19 C24 H24A 119.8 . . ?
O5 C25 O4 126.8(3) . . ?
O5 C25 C22 116.9(3) . . ?
O4 C25 C22 116.2(3) . . ?
H6C O6 H6D 108.4 . . ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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 2287013'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-09-04 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            'C38 H30 Co N4 O11 S'
_chemical_formula_weight         809.65

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.1784(4)
_cell_length_b                   28.3482(7)
_cell_length_c                   11.4749(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.1140(12)
_cell_angle_gamma                90
_cell_volume                     4491.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8107
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      23.90

_exptl_crystal_description       Block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             1668
_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    0.484
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6797
_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            28744
_diffrn_reflns_av_unetI/netI     0.1367
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             10913
_reflns_number_gt                4946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       '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)+(0.0501P)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         10913
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1208
_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 0.45601(3) 1.04359(2) 0.81741(4) 0.03703(15) Uani 1 1 d . . . . .
O1 O 0.1419(3) 0.84059(13) 0.7631(3) 0.1108(13) Uani 1 1 d . . . . .
O2 O -0.0786(2) 0.94255(13) 0.5529(3) 0.0909(11) Uani 1 1 d . . . . .
O3 O 0.2202(4) 0.76840(15) 0.3149(5) 0.1476(19) Uani 1 1 d . . . . .
O4 O 0.0078(3) 0.87728(19) 0.1131(4) 0.1298(18) Uani 1 1 d . . . . .
O5 O 0.37708(17) 1.10607(7) 0.77475(18) 0.0446(6) Uani 1 1 d . . . . .
O6 O 0.3639(2) 1.11659(9) 0.5798(2) 0.0873(11) Uani 1 1 d . . . . .
O7 O 0.12819(16) 1.31895(7) 0.81647(19) 0.0462(6) Uani 1 1 d . . . . .
O8 O 0.05708(16) 1.30987(8) 0.6003(2) 0.0489(6) Uani 1 1 d . . . . .
O9 O 0.45934(17) 1.48409(8) 0.66873(19) 0.0467(6) Uani 1 1 d . . . . .
O10 O 0.45285(17) 1.44799(8) 0.49412(19) 0.0453(6) Uani 1 1 d . . . . .
N1 N 0.3234(2) 1.00413(10) 0.7912(2) 0.0444(8) Uani 1 1 d . . . . .
N2 N 0.0353(2) 0.89767(13) 0.6784(3) 0.0613(9) Uani 1 1 d . . . . .
N3 N 0.1181(4) 0.8195(2) 0.1887(5) 0.0976(15) Uani 1 1 d . . . . .
N4 N 0.4165(2) 0.91259(9) 0.1487(2) 0.0450(8) Uani 1 1 d . . . . .
C1 C 0.2439(3) 1.01346(13) 0.7073(3) 0.0604(11) Uani 1 1 d . . . . .
H1A H 0.2472 1.0365 0.6506 0.072 Uiso 1 1 calc R U . . .
C2 C 0.1559(3) 0.99038(14) 0.7004(4) 0.0654(12) Uani 1 1 d . . . . .
H2A H 0.1021 0.9980 0.6403 0.079 Uiso 1 1 calc R U . . .
C3 C 0.1497(3) 0.95639(15) 0.7834(3) 0.0556(10) Uani 1 1 d . . . . .
C4 C 0.2316(3) 0.94676(15) 0.8684(4) 0.0686(12) Uani 1 1 d . . . . .
H4B H 0.2305 0.9238 0.9259 0.082 Uiso 1 1 calc R U . . .
C5 C 0.3159(3) 0.97090(14) 0.8694(3) 0.0587(11) Uani 1 1 d . . . . .
H5A H 0.3706 0.9635 0.9283 0.070 Uiso 1 1 calc R U . . .
C6 C 0.0573(3) 0.92985(17) 0.7792(4) 0.0755(13) Uani 1 1 d . . . . .
H6A H 0.0631 0.9122 0.8529 0.091 Uiso 1 1 calc R U . . .
H6B H 0.0045 0.9521 0.7733 0.091 Uiso 1 1 calc R U . . .
C7 C -0.0302(3) 0.90667(18) 0.5733(4) 0.0660(12) Uani 1 1 d . . . . .
C8 C -0.0288(3) 0.86668(16) 0.4894(4) 0.0702(13) Uani 1 1 d . . . . .
H8B H -0.0928 0.8518 0.4691 0.084 Uiso 1 1 calc R U . . .
C9 C 0.0457(3) 0.83144(16) 0.5607(5) 0.0756(13) Uani 1 1 d . . . . .
H9A H 0.0142 0.8015 0.5713 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0823(4) 0.85545(19) 0.6799(5) 0.0758(14) Uani 1 1 d . . . . .
C11 C 0.1260(4) 0.82368(16) 0.4934(5) 0.0830(14) Uani 1 1 d . . . . .
H11A H 0.1767 0.8030 0.5387 0.100 Uiso 1 1 calc R U . . .
C12 C 0.1667(3) 0.87029(16) 0.4697(4) 0.0718(13) Uani 1 1 d . . . . .
H12A H 0.2321 0.8776 0.4948 0.086 Uiso 1 1 calc R U . . .
C13 C 0.1027(3) 0.90005(16) 0.4105(4) 0.0658(12) Uani 1 1 d . . . . .
H13A H 0.1193 0.9304 0.3919 0.079 Uiso 1 1 calc R U . . .
C14 C 0.0004(3) 0.88177(15) 0.3746(4) 0.0711(13) Uani 1 1 d . . . . .
H14A H -0.0442 0.9052 0.3293 0.085 Uiso 1 1 calc R U . . .
C15 C 0.0048(4) 0.8366(2) 0.3020(5) 0.0978(18) Uani 1 1 d . . . . .
H15A H -0.0595 0.8220 0.2801 0.117 Uiso 1 1 calc R U . . .
C16 C 0.0776(4) 0.80145(18) 0.3719(6) 0.0996(18) Uani 1 1 d . . . . .
H16A H 0.0450 0.7720 0.3841 0.120 Uiso 1 1 calc R U . . .
C17 C 0.1499(6) 0.7927(2) 0.2937(8) 0.109(2) Uani 1 1 d . . . . .
C18 C 0.0408(5) 0.8475(3) 0.1900(6) 0.104(2) Uani 1 1 d . . . . .
C19 C 0.1701(4) 0.81919(18) 0.0931(5) 0.108(2) Uani 1 1 d . . . . .
H19A H 0.1259 0.8282 0.0188 0.130 Uiso 1 1 calc R U . . .
H19B H 0.1922 0.7874 0.0834 0.130 Uiso 1 1 calc R U . . .
C20 C 0.2570(3) 0.85240(16) 0.1157(4) 0.0738(13) Uani 1 1 d . . . . .
C21 C 0.3367(4) 0.84167(15) 0.0691(4) 0.0732(13) Uani 1 1 d . . . . .
H21A H 0.3377 0.8141 0.0256 0.088 Uiso 1 1 calc R U . . .
C22 C 0.4133(3) 0.87184(14) 0.0875(3) 0.0595(11) Uani 1 1 d . . . . .
H22A H 0.4663 0.8639 0.0562 0.071 Uiso 1 1 calc R U . . .
C23 C 0.3392(3) 0.92226(13) 0.1919(3) 0.0541(10) Uani 1 1 d . . . . .
H23A H 0.3387 0.9505 0.2331 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2612(3) 0.89352(14) 0.1796(3) 0.0668(12) Uani 1 1 d . . . . .
H24A H 0.2104 0.9017 0.2145 0.080 Uiso 1 1 calc R U . . .
C25 C 0.3524(3) 1.12909(12) 0.6804(3) 0.0463(9) Uani 1 1 d . . . . .
C26 C 0.3049(2) 1.17561(11) 0.6865(3) 0.0357(8) Uani 1 1 d . . . . .
C27 C 0.3126(3) 1.19939(12) 0.7939(3) 0.0483(10) Uani 1 1 d . . . . .
H27A H 0.3504 1.1869 0.8640 0.058 Uiso 1 1 calc R U . . .
C28 C 0.2642(3) 1.24182(12) 0.7975(3) 0.0459(10) Uani 1 1 d . . . . .
H28A H 0.2706 1.2579 0.8696 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2068(2) 1.26002(10) 0.6944(3) 0.0301(7) Uani 1 1 d . . . . .
C30 C 0.1987(2) 1.23683(11) 0.5864(3) 0.0372(8) Uani 1 1 d . . . . .
H30A H 0.1596 1.2489 0.5165 0.045 Uiso 1 1 calc R U . . .
C31 C 0.2497(3) 1.19555(11) 0.5841(3) 0.0404(9) Uani 1 1 d . . . . .
H31A H 0.2468 1.1807 0.5111 0.048 Uiso 1 1 calc R U . . .
C32 C 0.2194(2) 1.35674(10) 0.6663(3) 0.0325(8) Uani 1 1 d . . . . .
C33 C 0.2762(3) 1.38194(12) 0.7587(3) 0.0474(10) Uani 1 1 d . . . . .
H33A H 0.2709 1.3773 0.8372 0.057 Uiso 1 1 calc R U . . .
C34 C 0.3406(3) 1.41393(12) 0.7327(3) 0.0468(10) Uani 1 1 d . . . . .
H34A H 0.3781 1.4317 0.7942 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3514(2) 1.42042(10) 0.6164(3) 0.0320(8) Uani 1 1 d . . . . .
C36 C 0.2937(3) 1.39456(12) 0.5258(3) 0.0440(9) Uani 1 1 d . . . . .
H36A H 0.3005 1.3981 0.4476 0.053 Uiso 1 1 calc R U . . .
C37 C 0.2262(3) 1.36360(12) 0.5500(3) 0.0465(10) Uani 1 1 d . . . . .
H37A H 0.1853 1.3474 0.4881 0.056 Uiso 1 1 calc R U . . .
C38 C 0.4269(2) 1.45372(11) 0.5901(3) 0.0355(8) Uani 1 1 d . . . . .
S S 0.14066(6) 1.31236(3) 0.69683(7) 0.0358(2) Uani 1 1 d . . . . .
O11 O 0.46110(17) 1.03921(8) 0.63080(18) 0.0516(7) Uani 1 1 d . . . . .
H11C H 0.4707 1.0096 0.6296 0.062 Uiso 1 1 d R U . . .
H11D H 0.4047 1.0455 0.5899 0.062 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 O10 2.052(2) 4_586 ?
Co O9 2.055(2) 2_646 ?
Co O5 2.093(2) . ?
Co N1 2.150(3) . ?
Co N4 2.155(3) 3_676 ?
Co O11 2.162(2) . ?
O1 C10 1.199(5) . ?
O2 C7 1.219(5) . ?
O3 C17 1.190(7) . ?
O4 C18 1.233(7) . ?
O5 C25 1.245(4) . ?
O6 C25 1.253(4) . ?
O7 S 1.436(2) . ?
O8 S 1.429(2) . ?
O9 C38 1.256(3) . ?
O9 Co 2.055(2) 2_656 ?
O10 C38 1.249(4) . ?
O10 Co 2.052(2) 4_585 ?
N1 C5 1.322(4) . ?
N1 C1 1.332(4) . ?
N2 C10 1.368(6) . ?
N2 C7 1.369(5) . ?
N2 C6 1.451(5) . ?
N3 C18 1.357(7) . ?
N3 C17 1.409(8) . ?
N3 C19 1.454(6) . ?
N4 C23 1.329(4) . ?
N4 C22 1.347(4) . ?
N4 Co 2.155(3) 3_676 ?
C1 C2 1.395(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.371(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.365(5) . ?
C3 C6 1.502(5) . ?
C4 C5 1.374(5) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.491(6) . ?
C8 C14 1.529(5) . ?
C8 C9 1.546(6) . ?
C8 H8B 0.9800 . ?
C9 C10 1.511(6) . ?
C9 C11 1.530(6) . ?
C9 H9A 0.9800 . ?
C11 C12 1.491(5) . ?
C11 C16 1.542(6) . ?
C11 H11A 0.9800 . ?
C12 C13 1.310(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.507(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.537(6) . ?
C14 H14A 0.9800 . ?
C15 C18 1.519(8) . ?
C15 C16 1.524(7) . ?
C15 H15A 0.9800 . ?
C16 C17 1.527(8) . ?
C16 H16A 0.9800 . ?
C19 C20 1.525(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C24 1.371(5) . ?
C20 C21 1.390(6) . ?
C21 C22 1.361(5) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.356(5) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.490(4) . ?
C26 C31 1.376(4) . ?
C26 C27 1.387(4) . ?
C27 C28 1.390(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.375(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.385(4) . ?
C29 S 1.759(3) . ?
C30 C31 1.379(4) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C37 1.373(4) . ?
C32 C33 1.377(4) . ?
C32 S 1.769(3) . ?
C33 C34 1.367(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.389(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.379(4) . ?
C35 C38 1.508(4) . ?
C36 C37 1.373(4) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
O11 H11C 0.8501 . ?
O11 H11D 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
O10 Co O9 99.35(9) 4_586 2_646 ?
O10 Co O5 90.12(8) 4_586 . ?
O9 Co O5 169.88(9) 2_646 . ?
O10 Co N1 89.11(10) 4_586 . ?
O9 Co N1 93.49(10) 2_646 . ?
O5 Co N1 90.18(10) . . ?
O10 Co N4 87.71(10) 4_586 3_676 ?
O9 Co N4 90.45(10) 2_646 3_676 ?
O5 Co N4 86.36(10) . 3_676 ?
N1 Co N4 175.30(11) . 3_676 ?
O10 Co O11 176.54(9) 4_586 . ?
O9 Co O11 83.08(8) 2_646 . ?
O5 Co O11 87.31(8) . . ?
N1 Co O11 93.21(10) . . ?
N4 Co O11 89.81(10) 3_676 . ?
C25 O5 Co 132.6(2) . . ?
C38 O9 Co 136.9(2) . 2_656 ?
C38 O10 Co 158.9(2) . 4_585 ?
C5 N1 C1 116.6(3) . . ?
C5 N1 Co 118.5(3) . . ?
C1 N1 Co 124.6(3) . . ?
C10 N2 C7 113.9(4) . . ?
C10 N2 C6 121.6(4) . . ?
C7 N2 C6 124.4(4) . . ?
C18 N3 C17 114.1(6) . . ?
C18 N3 C19 124.1(6) . . ?
C17 N3 C19 121.6(6) . . ?
C23 N4 C22 116.0(3) . . ?
C23 N4 Co 122.8(2) . 3_676 ?
C22 N4 Co 121.0(3) . 3_676 ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C4 C3 C2 117.3(4) . . ?
C4 C3 C6 121.2(4) . . ?
C2 C3 C6 121.5(4) . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4B 119.9 . . ?
C5 C4 H4B 119.9 . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
N2 C6 C3 111.6(3) . . ?
N2 C6 H6A 109.3 . . ?
C3 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C3 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O2 C7 N2 124.4(5) . . ?
O2 C7 C8 126.9(5) . . ?
N2 C7 C8 108.7(4) . . ?
C7 C8 C14 113.0(4) . . ?
C7 C8 C9 104.9(4) . . ?
C14 C8 C9 110.5(4) . . ?
C7 C8 H8B 109.4 . . ?
C14 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C10 C9 C11 112.3(4) . . ?
C10 C9 C8 103.9(4) . . ?
C11 C9 C8 108.9(4) . . ?
C10 C9 H9A 110.5 . . ?
C11 C9 H9A 110.5 . . ?
C8 C9 H9A 110.5 . . ?
O1 C10 N2 124.8(5) . . ?
O1 C10 C9 126.7(5) . . ?
N2 C10 C9 108.5(4) . . ?
C12 C11 C9 109.1(4) . . ?
C12 C11 C16 108.0(4) . . ?
C9 C11 C16 106.6(4) . . ?
C12 C11 H11A 111.0 . . ?
C9 C11 H11A 111.0 . . ?
C16 C11 H11A 111.0 . . ?
C13 C12 C11 114.5(4) . . ?
C13 C12 H12A 122.8 . . ?
C11 C12 H12A 122.8 . . ?
C12 C13 C14 115.5(4) . . ?
C12 C13 H13A 122.3 . . ?
C14 C13 H13A 122.3 . . ?
C13 C14 C8 107.0(3) . . ?
C13 C14 C15 106.2(4) . . ?
C8 C14 C15 106.6(4) . . ?
C13 C14 H14A 112.2 . . ?
C8 C14 H14A 112.2 . . ?
C15 C14 H14A 112.2 . . ?
C18 C15 C16 105.2(5) . . ?
C18 C15 C14 110.5(5) . . ?
C16 C15 C14 111.5(4) . . ?
C18 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
C15 C16 C17 105.2(5) . . ?
C15 C16 C11 108.5(4) . . ?
C17 C16 C11 112.2(5) . . ?
C15 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
C11 C16 H16A 110.3 . . ?
O3 C17 N3 125.2(7) . . ?
O3 C17 C16 128.1(8) . . ?
N3 C17 C16 106.7(6) . . ?
O4 C18 N3 124.7(8) . . ?
O4 C18 C15 126.9(7) . . ?
N3 C18 C15 108.4(6) . . ?
N3 C19 C20 113.3(4) . . ?
N3 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
N3 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C24 C20 C21 116.8(4) . . ?
C24 C20 C19 123.5(4) . . ?
C21 C20 C19 119.7(4) . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
N4 C22 C21 123.4(4) . . ?
N4 C22 H22A 118.3 . . ?
C21 C22 H22A 118.3 . . ?
N4 C23 C24 124.0(4) . . ?
N4 C23 H23A 118.0 . . ?
C24 C23 H23A 118.0 . . ?
C23 C24 C20 120.2(4) . . ?
C23 C24 H24A 119.9 . . ?
C20 C24 H24A 119.9 . . ?
O5 C25 O6 125.7(3) . . ?
O5 C25 C26 117.6(3) . . ?
O6 C25 C26 116.7(3) . . ?
C31 C26 C27 118.3(3) . . ?
C31 C26 C25 119.9(3) . . ?
C27 C26 C25 121.8(3) . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 S 121.1(2) . . ?
C30 C29 S 118.6(2) . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
C26 C31 C30 122.1(3) . . ?
C26 C31 H31A 119.0 . . ?
C30 C31 H31A 119.0 . . ?
C37 C32 C33 121.2(3) . . ?
C37 C32 S 118.7(2) . . ?
C33 C32 S 120.1(2) . . ?
C34 C33 C32 118.6(3) . . ?
C34 C33 H33A 120.7 . . ?
C32 C33 H33A 120.7 . . ?
C33 C34 C35 121.4(3) . . ?
C33 C34 H34A 119.3 . . ?
C35 C34 H34A 119.3 . . ?
C36 C35 C34 118.6(3) . . ?
C36 C35 C38 120.5(3) . . ?
C34 C35 C38 120.9(3) . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C32 C37 C36 119.6(3) . . ?
C32 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
O10 C38 O9 126.1(3) . . ?
O10 C38 C35 117.4(3) . . ?
O9 C38 C35 116.5(3) . . ?
O8 S O7 119.18(15) . . ?
O8 S C29 107.30(14) . . ?
O7 S C29 107.84(14) . . ?
O8 S C32 109.34(14) . . ?
O7 S C32 108.50(14) . . ?
C29 S C32 103.55(14) . . ?
Co O11 H11C 96.6 . . ?
Co O11 H11D 107.2 . . ?
H11C O11 H11D 109.5 . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.060


####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2287016'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-09-04 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            'C31 H32 Co N4 O8'
_chemical_formula_weight         647.53

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.8533(2)
_cell_length_b                   14.3536(3)
_cell_length_c                   18.8237(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.5365(12)
_cell_angle_gamma                90
_cell_volume                     3192.58(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.49

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1348
_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    0.592
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6851
_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            58414
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.723
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7946
_reflns_number_gt                4886
_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)+(0.0710P)²+2.7374P] 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         7946
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1689
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 1.11108(4) 0.00987(3) -0.23904(2) 0.04042(15) Uani 1 1 d . . . . .
O1 O 0.7028(3) 0.24648(19) -0.04207(19) 0.0919(12) Uani 1 1 d . . . . .
O2 O 0.2231(2) 0.24339(17) -0.00042(14) 0.0625(7) Uani 1 1 d . . . . .
O3 O 1.1295(2) 0.15285(17) -0.27588(13) 0.0586(7) Uani 1 1 d . . . . .
O4 O 1.2372(2) 0.09796(15) -0.18705(14) 0.0547(6) Uani 1 1 d . . . . .
O5 O 1.1480(2) 0.88033(16) -0.19502(14) 0.0554(6) Uani 1 1 d . . . . .
O6 O 1.2516(2) 0.92217(16) -0.27961(13) 0.0513(6) Uani 1 1 d . . . . .
N1 N 0.9884(2) 0.04097(19) -0.16829(15) 0.0449(7) Uani 1 1 d . . . . .
N2 N 0.7413(3) 0.09338(19) -0.02589(15) 0.0507(7) Uani 1 1 d . . . . .
H2A H 0.7248 0.0454 -0.0014 0.061 Uiso 1 1 calc R U . . .
N3 N 0.2129(2) 0.40056(19) 0.00632(15) 0.0462(7) Uani 1 1 d . . . . .
H3A H 0.2374 0.4475 0.0314 0.055 Uiso 1 1 calc R U . . .
N4 N -0.0097(2) 0.47281(18) -0.16968(15) 0.0429(6) Uani 1 1 d . . . . .
C1 C 0.9344(3) 0.1222(3) -0.1684(2) 0.0576(10) Uani 1 1 d . . . . .
H1A H 0.9518 0.1662 -0.2021 0.069 Uiso 1 1 calc R U . . .
C2 C 0.8549(3) 0.1456(3) -0.1224(2) 0.0607(10) Uani 1 1 d . . . . .
H2B H 0.8214 0.2043 -0.1245 0.073 Uiso 1 1 calc R U . . .
C3 C 0.8253(3) 0.0806(2) -0.07290(18) 0.0458(8) Uani 1 1 d . . . . .
C4 C 0.8815(3) -0.0048(2) -0.0717(2) 0.0522(9) Uani 1 1 d . . . . .
H4B H 0.8654 -0.0503 -0.0388 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9609(3) -0.0210(2) -0.1193(2) 0.0535(9) Uani 1 1 d . . . . .
H5A H 0.9976 -0.0783 -0.1176 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6819(3) 0.1730(2) -0.01384(19) 0.0531(9) Uani 1 1 d . . . . .
C7 C 0.5901(3) 0.1616(2) 0.03593(19) 0.0516(9) Uani 1 1 d . . . . .
H7A H 0.6245 0.1525 0.0839 0.062 Uiso 1 1 calc R U . . .
H7B H 0.5467 0.1061 0.0226 0.062 Uiso 1 1 calc R U . . .
C8 C 0.5105(3) 0.2443(2) 0.03567(19) 0.0498(9) Uani 1 1 d . . . . .
H8A H 0.5548 0.3007 0.0433 0.060 Uiso 1 1 calc R U . . .
H8B H 0.4695 0.2489 -0.0109 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4265(3) 0.2383(2) 0.09172(18) 0.0501(9) Uani 1 1 d . . . . .
H9A H 0.4674 0.2361 0.1384 0.060 Uiso 1 1 calc R U . . .
H9B H 0.3840 0.1807 0.0852 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3441(3) 0.3195(3) 0.08949(18) 0.0533(9) Uani 1 1 d . . . . .
H10A H 0.3066 0.3203 0.1335 0.064 Uiso 1 1 calc R U . . .
H10B H 0.3864 0.3771 0.0871 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2549(3) 0.3161(2) 0.02714(18) 0.0454(8) Uani 1 1 d . . . . .
C12 C 0.1344(3) 0.4203(2) -0.05130(17) 0.0405(7) Uani 1 1 d . . . . .
C13 C 0.1016(3) 0.5124(2) -0.06218(19) 0.0462(8) Uani 1 1 d . . . . .
H13A H 0.1275 0.5582 -0.0300 0.055 Uiso 1 1 calc R U . . .
C14 C 0.0303(3) 0.5353(2) -0.12101(19) 0.0464(8) Uani 1 1 d . . . . .
H14A H 0.0088 0.5973 -0.1273 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0206(3) 0.3845(2) -0.1569(2) 0.0561(10) Uani 1 1 d . . . . .
H15A H -0.0079 0.3396 -0.1891 0.067 Uiso 1 1 calc R U . . .
C16 C 0.0903(3) 0.3550(2) -0.1000(2) 0.0559(10) Uani 1 1 d . . . . .
H16A H 0.1078 0.2922 -0.0941 0.067 Uiso 1 1 calc R U . . .
C17 C 1.2078(3) 0.1645(2) -0.22814(18) 0.0431(8) Uani 1 1 d . . . . .
C18 C 1.2670(3) 0.2562(2) -0.22046(17) 0.0372(7) Uani 1 1 d . . . . .
C19 C 1.3456(3) 0.2723(2) -0.16354(19) 0.0454(8) Uani 1 1 d . . . . .
H19A H 1.3592 0.2268 -0.1288 0.054 Uiso 1 1 calc R U . . .
C20 C 1.4040(3) 0.3555(2) -0.1578(2) 0.0486(8) Uani 1 1 d . . . . .
H20A H 1.4553 0.3658 -0.1187 0.058 Uiso 1 1 calc R U . . .
C21 C 1.3873(3) 0.4233(2) -0.2091(2) 0.0505(9) Uani 1 1 d . . . . .
C22 C 1.3055(3) 0.4085(2) -0.2651(2) 0.0598(10) Uani 1 1 d . . . . .
H22A H 1.2909 0.4547 -0.2992 0.072 Uiso 1 1 calc R U . . .
C23 C 1.2454(3) 0.3256(2) -0.2707(2) 0.0518(9) Uani 1 1 d . . . . .
H23A H 1.1905 0.3166 -0.3082 0.062 Uiso 1 1 calc R U . . .
C24 C 1.4612(3) 0.5091(2) -0.2069(3) 0.0685(13) Uani 1 1 d . . . . .
H24A H 1.5123 0.5045 -0.2445 0.082 Uiso 1 1 calc R U . . .
H24B H 1.5068 0.5102 -0.1619 0.082 Uiso 1 1 calc R U . . .
C25 C 1.3971(3) 0.6004(2) -0.2154(2) 0.0534(9) Uani 1 1 d . . . . .
C26 C 1.4246(3) 0.6653(2) -0.2654(2) 0.0559(10) Uani 1 1 d . . . . .
H26A H 1.4811 0.6517 -0.2954 0.067 Uiso 1 1 calc R U . . .
C27 C 1.3696(3) 0.7503(2) -0.2716(2) 0.0507(9) Uani 1 1 d . . . . .
H27A H 1.3900 0.7935 -0.3051 0.061 Uiso 1 1 calc R U . . .
C28 C 1.2849(3) 0.7709(2) -0.22848(18) 0.0396(7) Uani 1 1 d . . . . .
C29 C 1.2556(3) 0.7060(2) -0.1791(2) 0.0531(9) Uani 1 1 d . . . . .
H29A H 1.1984 0.7194 -0.1496 0.064 Uiso 1 1 calc R U . . .
C30 C 1.3109(3) 0.6211(2) -0.1733(2) 0.0602(10) Uani 1 1 d . . . . .
H30A H 1.2895 0.5775 -0.1403 0.072 Uiso 1 1 calc R U . . .
C31 C 1.2256(3) 0.8631(2) -0.23505(18) 0.0417(8) Uani 1 1 d . . . . .
O7 O 0.6978(3) 0.43622(18) -0.07882(14) 0.0723(8) Uani 1 1 d . . . . .
H7C H 0.7282 0.4284 -0.1178 0.087 Uiso 1 1 d R U . . .
H7D H 0.6955 0.3837 -0.0581 0.087 Uiso 1 1 d R U . . .
O8 O 1.3160(2) 0.07170(18) -0.04590(14) 0.0686(8) Uani 1 1 d . . . . .
H8C H 1.2725 0.0761 -0.0839 0.082 Uiso 1 1 d R U . . .
H8D H 1.3104 0.1218 -0.0224 0.082 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 O5 2.068(2) 1_545 ?
Co N4 2.086(3) 2_644 ?
Co N1 2.096(3) . ?
Co O4 2.135(2) . ?
Co O3 2.183(2) . ?
Co O6 2.268(2) 1_545 ?
Co C17 2.499(3) . ?
Co C31 2.505(3) 1_545 ?
O1 C6 1.215(4) . ?
O2 C11 1.212(4) . ?
O3 C17 1.251(4) . ?
O4 C17 1.260(4) . ?
O5 C31 1.260(4) . ?
O5 Co 2.068(2) 1_565 ?
O6 C31 1.249(4) . ?
O6 Co 2.268(2) 1_565 ?
N1 C1 1.329(4) . ?
N1 C5 1.340(4) . ?
N2 C6 1.371(4) . ?
N2 C3 1.395(4) . ?
N2 H2A 0.8600 . ?
N3 C11 1.357(4) . ?
N3 C12 1.402(4) . ?
N3 H3A 0.8600 . ?
N4 C15 1.334(4) . ?
N4 C14 1.342(4) . ?
N4 Co 2.086(3) 2_654 ?
C1 C2 1.371(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.384(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.394(4) . ?
C4 C5 1.370(5) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.499(5) . ?
C7 C8 1.516(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.510(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.519(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.517(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C16 1.383(5) . ?
C12 C13 1.388(4) . ?
C13 C14 1.379(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.367(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.493(4) . ?
C18 C19 1.383(5) . ?
C18 C23 1.383(5) . ?
C19 C20 1.380(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.373(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.392(5) . ?
C21 C24 1.510(5) . ?
C22 C23 1.386(5) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C25 1.516(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.375(5) . ?
C25 C26 1.381(5) . ?
C26 C27 1.383(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.372(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.379(5) . ?
C28 C31 1.499(4) . ?
C29 C30 1.384(5) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 Co 2.505(3) 1_565 ?
O7 H7C 0.8501 . ?
O7 H7D 0.8499 . ?
O8 H8C 0.8500 . ?
O8 H8D 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
O5 Co N4 100.98(11) 1_545 2_644 ?
O5 Co N1 94.14(10) 1_545 . ?
N4 Co N1 101.21(11) 2_644 . ?
O5 Co O4 103.34(10) 1_545 . ?
N4 Co O4 149.90(10) 2_644 . ?
N1 Co O4 94.49(11) . . ?
O5 Co O3 161.67(10) 1_545 . ?
N4 Co O3 92.50(10) 2_644 . ?
N1 Co O3 95.37(11) . . ?
O4 Co O3 60.32(9) . . ?
O5 Co O6 59.89(9) 1_545 1_545 ?
N4 Co O6 88.38(10) 2_644 1_545 ?
N1 Co O6 153.77(10) . 1_545 ?
O4 Co O6 88.67(9) . 1_545 ?
O3 Co O6 108.68(10) . 1_545 ?
O5 Co C17 133.19(11) 1_545 . ?
N4 Co C17 121.64(11) 2_644 . ?
N1 Co C17 95.49(11) . . ?
O4 Co C17 30.28(10) . . ?
O3 Co C17 30.04(10) . . ?
O6 Co C17 100.14(10) 1_545 . ?
O5 Co C31 30.09(10) 1_545 1_545 ?
N4 Co C31 94.91(10) 2_644 1_545 ?
N1 Co C31 124.18(11) . 1_545 ?
O4 Co C31 97.26(10) . 1_545 ?
O3 Co C31 137.13(11) . 1_545 ?
O6 Co C31 29.81(9) 1_545 1_545 ?
C17 Co C31 120.04(11) . 1_545 ?
C17 O3 Co 89.1(2) . . ?
C17 O4 Co 91.0(2) . . ?
C31 O5 Co 94.5(2) . 1_565 ?
C31 O6 Co 85.6(2) . 1_565 ?
C1 N1 C5 116.1(3) . . ?
C1 N1 Co 122.9(2) . . ?
C5 N1 Co 121.0(2) . . ?
C6 N2 C3 128.1(3) . . ?
C6 N2 H2A 116.0 . . ?
C3 N2 H2A 116.0 . . ?
C11 N3 C12 127.6(3) . . ?
C11 N3 H3A 116.2 . . ?
C12 N3 H3A 116.2 . . ?
C15 N4 C14 115.9(3) . . ?
C15 N4 Co 121.4(2) . 2_654 ?
C14 N4 Co 122.8(2) . 2_654 ?
N1 C1 C2 124.7(3) . . ?
N1 C1 H1A 117.7 . . ?
C2 C1 H1A 117.7 . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2B 120.6 . . ?
C3 C2 H2B 120.6 . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 N2 124.7(3) . . ?
C4 C3 N2 118.0(3) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4B 120.3 . . ?
C3 C4 H4B 120.3 . . ?
N1 C5 C4 123.7(3) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
O1 C6 N2 121.8(3) . . ?
O1 C6 C7 123.4(3) . . ?
N2 C6 C7 114.9(3) . . ?
C6 C7 C8 113.3(3) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 113.5(3) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 113.3(3) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 113.8(3) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
O2 C11 N3 123.4(3) . . ?
O2 C11 C10 122.2(3) . . ?
N3 C11 C10 114.3(3) . . ?
C16 C12 C13 117.4(3) . . ?
C16 C12 N3 124.7(3) . . ?
C13 C12 N3 117.9(3) . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
N4 C14 C13 123.3(3) . . ?
N4 C14 H14A 118.3 . . ?
C13 C14 H14A 118.3 . . ?
N4 C15 C16 125.0(3) . . ?
N4 C15 H15A 117.5 . . ?
C16 C15 H15A 117.5 . . ?
C15 C16 C12 118.8(3) . . ?
C15 C16 H16A 120.6 . . ?
C12 C16 H16A 120.6 . . ?
O3 C17 O4 119.5(3) . . ?
O3 C17 C18 120.2(3) . . ?
O4 C17 C18 120.2(3) . . ?
O3 C17 Co 60.85(17) . . ?
O4 C17 Co 58.68(16) . . ?
C18 C17 Co 178.9(3) . . ?
C19 C18 C23 119.1(3) . . ?
C19 C18 C17 120.4(3) . . ?
C23 C18 C17 120.6(3) . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 C24 120.6(3) . . ?
C22 C21 C24 120.9(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C18 C23 C22 120.0(3) . . ?
C18 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C21 C24 C25 114.7(3) . . ?
C21 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
C21 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C30 C25 C26 118.2(3) . . ?
C30 C25 C24 121.0(4) . . ?
C26 C25 C24 120.8(4) . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 C31 120.1(3) . . ?
C29 C28 C31 120.6(3) . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C25 C30 C29 120.9(3) . . ?
C25 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
O6 C31 O5 119.9(3) . . ?
O6 C31 C28 121.1(3) . . ?
O5 C31 C28 119.0(3) . . ?
O6 C31 Co 64.55(17) . 1_565 ?
O5 C31 Co 55.41(16) . 1_565 ?
C28 C31 Co 174.1(2) . 1_565 ?
H7C O7 H7D 108.1 . . ?
H8C O8 H8D 108.0 . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2287009'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-09-04 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            'C24 H25 Co N2 O9 S'
_chemical_formula_weight         576.45

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'
S S 0.1246 0.1234 '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                   21.6886(10)
_cell_length_b                   12.8559(7)
_cell_length_c                   20.7441(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.494(3)
_cell_angle_gamma                90
_cell_volume                     5624.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    3881
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.15

_exptl_crystal_description       PLATE
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.735
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(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            23579
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.855
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5532
_reflns_number_gt                3838
_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)+(0.1228P)²+19.1028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5532
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2383
_refine_ls_wR_factor_gt          0.2166
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.51669(3) 0.49951(5) 0.57257(3) 0.0383(3) Uani 1 1 d . . . . .
S S 0.61749(7) 1.13603(11) 0.49009(12) 0.0751(6) Uani 1 1 d . . . . .
O1 O 0.333(4) 0.764(7) 0.7661(19) 0.119(11) Uani 0.5 1 d . . P A 1
O1' O 0.321(4) 0.763(7) 0.7433(19) 0.119(11) Uani 0.5 1 d . . P A 2
O2 O 0.53814(16) 0.6494(3) 0.55581(18) 0.0432(8) Uani 1 1 d . . . . .
O3 O 0.51488(17) 0.6464(3) 0.44500(19) 0.0460(9) Uani 1 1 d . . . . .
O4 O 0.6298(4) 1.1733(9) 0.5656(9) 0.067(2) Uani 0.5 1 d . . P B 1
O4' O 0.6134(4) 1.1941(9) 0.5413(9) 0.067(2) Uani 0.5 1 d . . P B 2
O5 O 0.5806(7) 1.1940(9) 0.4437(9) 0.067(2) Uani 0.5 1 d . . P B 1
O5' O 0.5789(7) 1.1712(9) 0.4180(9) 0.067(2) Uani 0.5 1 d . . P B 2
O6 O 0.88790(16) 1.0469(3) 0.39072(19) 0.0465(9) Uani 1 1 d . . . . .
O7 O 0.92261(16) 1.0389(3) 0.49944(19) 0.0451(9) Uani 1 1 d . . . . .
N1 N 0.46858(19) 0.5280(3) 0.6454(2) 0.0381(9) Uani 1 1 d . . . . .
N2 N 0.3522(3) 0.5942(4) 0.7738(3) 0.0691(15) Uani 1 1 d . . . . .
H2A H 0.346131 0.541482 0.797138 0.083 Uiso 1 1 calc R U . . .
C1 C 0.4542(3) 0.6259(4) 0.6575(3) 0.0499(13) Uani 1 1 d . . . . .
H1A H 0.472300 0.678880 0.637633 0.060 Uiso 1 1 calc R U . . .
C2 C 0.4151(3) 0.6534(4) 0.6969(3) 0.0569(15) Uani 1 1 d . . . . .
H2B H 0.405914 0.723010 0.702393 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3889(3) 0.5764(5) 0.7288(3) 0.0508(14) Uani 1 1 d . . . . .
C4 C 0.4045(4) 0.4736(5) 0.7171(4) 0.070(2) Uani 1 1 d . . . . .
H4A H 0.388514 0.418796 0.737477 0.084 Uiso 1 1 calc R U . . .
C5 C 0.4434(3) 0.4548(4) 0.6753(3) 0.0618(17) Uani 1 1 d . . . . .
H5B H 0.452766 0.385985 0.667605 0.074 Uiso 1 1 calc R U . . .
C6 C 0.3241(4) 0.6851(7) 0.7859(4) 0.084(2) Uani 1 1 d . . . . .
C7 C 0.2910(4) 0.6785(7) 0.8407(4) 0.095(3) Uani 1 1 d . . . . .
H7A H 0.322291 0.665337 0.881627 0.114 Uiso 1 1 calc R U . . .
H7B H 0.262593 0.619163 0.832711 0.114 Uiso 1 1 calc R U . . .
C8 C 0.2537(4) 0.7718(8) 0.8505(4) 0.100(3) Uani 1 1 d . . . . .
H8A H 0.223435 0.787468 0.809230 0.120 Uiso 1 1 calc R U . . .
H8B H 0.282121 0.830733 0.861364 0.120 Uiso 1 1 calc R U . . .
C9 C 0.2187(4) 0.7577(9) 0.9042(4) 0.107(3) Uani 1 1 d . . . . .
H9A H 0.194440 0.693643 0.896897 0.128 Uiso 1 1 calc R U . . .
H9B H 0.189326 0.814936 0.903196 0.128 Uiso 1 1 calc R U . . .
C10 C 0.2654(5) 0.7539(9) 0.9720(5) 0.118(4) Uani 1 1 d . . . . .
H10A H 0.293283 0.694554 0.973102 0.177 Uiso 1 1 calc R U . . .
H10B H 0.291417 0.816116 0.977417 0.177 Uiso 1 1 calc R U . . .
C11 C 0.5333(2) 0.6911(4) 0.5005(3) 0.0381(11) Uani 1 1 d . . . . .
C12 C 0.5527(2) 0.8026(4) 0.4988(3) 0.0414(12) Uani 1 1 d . . . . .
C13 C 0.5712(3) 0.8589(4) 0.5563(3) 0.0524(14) Uani 1 1 d . . . . .
H13A H 0.571252 0.828163 0.596929 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5900(3) 0.9632(5) 0.5538(4) 0.0627(17) Uani 1 1 d . . . . .
H14A H 0.601702 1.001943 0.592569 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5909(2) 1.0072(4) 0.4945(4) 0.0545(16) Uani 1 1 d . . . . .
C16 C 0.5721(3) 0.9525(5) 0.4361(4) 0.0676(18) Uani 1 1 d . . . . .
H16A H 0.571732 0.984161 0.395721 0.081 Uiso 1 1 calc R U . . .
C17 C 0.5536(3) 0.8496(5) 0.4386(3) 0.0586(15) Uani 1 1 d . . . . .
H17A H 0.541715 0.811540 0.399500 0.070 Uiso 1 1 calc R U . . .
C18 C 0.6955(2) 1.1198(4) 0.4779(4) 0.0534(16) Uani 1 1 d . . . . .
C19 C 0.7439(3) 1.0961(5) 0.5310(4) 0.0661(18) Uani 1 1 d . . . . .
H19A H 0.736405 1.093389 0.573329 0.079 Uiso 1 1 calc R U . . .
C20 C 0.8035(3) 1.0765(5) 0.5219(3) 0.0576(15) Uani 1 1 d . . . . .
H20A H 0.836530 1.060481 0.558009 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8143(2) 1.0806(4) 0.4589(3) 0.0434(12) Uani 1 1 d . . . . .
C22 C 0.7654(2) 1.1069(5) 0.4052(3) 0.0562(15) Uani 1 1 d . . . . .
H22A H 0.772541 1.111492 0.362836 0.067 Uiso 1 1 calc R U . . .
C23 C 0.7052(3) 1.1265(5) 0.4161(4) 0.0677(19) Uani 1 1 d . . . . .
H23A H 0.671890 1.144071 0.380727 0.081 Uiso 1 1 calc R U . . .
C24 C 0.8787(2) 1.0543(4) 0.4484(3) 0.0410(12) Uani 1 1 d . . . . .
O8 O 0.489(3) 0.914(4) 0.771(2) 0.199(19) Uiso 0.25 1 d . . P C 1
O8' O 0.464(3) 0.997(5) 0.750(4) 0.27(3) Uiso 0.25 1 d . . P D 2
O9 O 0.9709(15) 1.320(3) 0.240(2) 0.169(14) Uiso 0.25 1 d . . P E 1
O9' O 1.090(3) 1.531(4) 0.250(3) 0.22(2) Uiso 0.25 1 d . . P F 2
O10 O 0.9195(12) 1.2454(17) 0.3188(10) 0.078(6) Uiso 0.25 1 d . . P G 1
O10' O 0.8851(14) 1.248(2) 0.3126(12) 0.097(7) Uiso 0.25 1 d . . P H 2
O11 O 0.2888(17) 0.973(3) 0.7583(17) 0.142(11) Uiso 0.25 1 d . . P I 1
O11' O 0.353(3) 0.992(3) 0.755(2) 0.178(16) Uiso 0.25 1 d . . P J 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O3 2.000(3) 5_666 ?
Co O2 2.031(3) . ?
Co N1 2.058(4) . ?
Co O6 2.117(4) 7_666 ?
Co O7 2.264(4) 7_666 ?
Co O7 2.297(4) 3_445 ?
Co C24 2.506(5) 7_666 ?
Co Co 2.9279(14) 5_666 ?
S O4' 1.32(2) . ?
S O5 1.33(2) . ?
S O4 1.60(2) . ?
S O5' 1.60(2) . ?
S C15 1.763(5) . ?
S C18 1.781(5) . ?
O1 C6 1.13(8) . ?
O1' C6 1.33(6) . ?
O2 C11 1.248(6) . ?
O3 C11 1.265(6) . ?
O6 C24 1.262(6) . ?
O7 C24 1.264(6) . ?
N1 C5 1.314(7) . ?
N1 C1 1.335(7) . ?
N2 C6 1.367(9) . ?
N2 C3 1.381(7) . ?
N2 H2A 0.8600 . ?
C1 C2 1.355(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.383(8) . ?
C2 H2B 0.9300 . ?
C3 C4 1.399(8) . ?
C4 C5 1.365(8) . ?
C4 H4A 0.9300 . ?
C5 H5B 0.9300 . ?
C6 C7 1.484(10) . ?
C7 C8 1.486(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.499(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.530(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C10 1.474(16) 7_567 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.497(7) . ?
C12 C13 1.373(8) . ?
C12 C17 1.393(8) . ?
C13 C14 1.406(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.358(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.377(10) . ?
C16 C17 1.387(8) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C23 1.349(9) . ?
C18 C19 1.367(9) . ?
C19 C20 1.374(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.381(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.388(8) . ?
C21 C24 1.501(7) . ?
C22 C23 1.398(8) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
O8 O8 1.09(8) 2_656 ?
O8' O9' 1.23(7) 7_676 ?
O8' O8' 1.57(14) 2_656 ?
O9 O9 1.23(6) 2_755 ?
O9' O11' 1.30(6) 7_676 ?

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 O2 160.12(16) 5_666 . ?
O3 Co N1 95.16(15) 5_666 . ?
O2 Co N1 97.61(15) . . ?
O3 Co O6 93.77(15) 5_666 7_666 ?
O2 Co O6 94.87(14) . 7_666 ?
N1 Co O6 113.99(16) . 7_666 ?
O3 Co O7 84.39(14) 5_666 7_666 ?
O2 Co O7 84.39(14) . 7_666 ?
N1 Co O7 174.25(15) . 7_666 ?
O6 Co O7 60.39(14) 7_666 7_666 ?
O3 Co O7 82.70(14) 5_666 3_445 ?
O2 Co O7 83.19(14) . 3_445 ?
N1 Co O7 85.47(15) . 3_445 ?
O6 Co O7 160.50(14) 7_666 3_445 ?
O7 Co O7 100.13(11) 7_666 3_445 ?
O3 Co C24 89.69(15) 5_666 7_666 ?
O2 Co C24 88.82(14) . 7_666 ?
N1 Co C24 144.20(18) . 7_666 ?
O6 Co C24 30.22(16) 7_666 7_666 ?
O7 Co C24 30.19(15) 7_666 7_666 ?
O7 Co C24 130.32(17) 3_445 7_666 ?
O3 Co Co 79.90(11) 5_666 5_666 ?
O2 Co Co 80.30(11) . 5_666 ?
N1 Co Co 135.03(12) . 5_666 ?
O6 Co Co 110.94(11) 7_666 5_666 ?
O7 Co Co 50.56(9) 7_666 5_666 ?
O7 Co Co 49.57(9) 3_445 5_666 ?
C24 Co Co 80.74(14) 7_666 5_666 ?
O5 S O4 118.5(6) . . ?
O4' S O5' 118.3(5) . . ?
O4' S C15 113.9(5) . . ?
O5 S C15 114.6(5) . . ?
O4 S C15 102.3(4) . . ?
O5' S C15 102.0(4) . . ?
O4' S C18 115.3(5) . . ?
O5 S C18 113.3(5) . . ?
O4 S C18 103.1(4) . . ?
O5' S C18 101.9(4) . . ?
C15 S C18 103.3(2) . . ?
C11 O2 Co 126.2(3) . . ?
C11 O3 Co 127.8(3) . 5_666 ?
C24 O6 Co 92.2(3) . 7_666 ?
C24 O7 Co 85.6(3) . 7_666 ?
C24 O7 Co 165.4(3) . 3 ?
Co O7 Co 79.86(11) 7_666 3 ?
C5 N1 C1 116.4(4) . . ?
C5 N1 Co 123.8(4) . . ?
C1 N1 Co 119.2(3) . . ?
C6 N2 C3 128.1(6) . . ?
C6 N2 H2A 116.0 . . ?
C3 N2 H2A 116.0 . . ?
N1 C1 C2 124.5(5) . . ?
N1 C1 H1A 117.7 . . ?
C2 C1 H1A 117.7 . . ?
C1 C2 C3 119.1(5) . . ?
C1 C2 H2B 120.5 . . ?
C3 C2 H2B 120.5 . . ?
N2 C3 C2 124.9(5) . . ?
N2 C3 C4 118.3(5) . . ?
C2 C3 C4 116.7(5) . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 124.0(5) . . ?
N1 C5 H5B 118.0 . . ?
C4 C5 H5B 118.0 . . ?
O1 C6 N2 126(3) . . ?
O1' C6 N2 119(3) . . ?
O1 C6 C7 119(3) . . ?
O1' C6 C7 126(3) . . ?
N2 C6 C7 114.0(7) . . ?
C6 C7 C8 115.8(7) . . ?
C6 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 C9 112.9(8) . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 110.2(8) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C10 C10 C9 113.7(11) 7_567 . ?
C10 C10 H10A 108.8 7_567 . ?
C9 C10 H10A 108.8 . . ?
C10 C10 H10B 108.8 7_567 . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
O2 C11 O3 125.7(5) . . ?
O2 C11 C12 117.9(5) . . ?
O3 C11 C12 116.4(5) . . ?
C13 C12 C17 119.2(5) . . ?
C13 C12 C11 120.8(5) . . ?
C17 C12 C11 120.0(5) . . ?
C12 C13 C14 119.9(6) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 121.3(5) . . ?
C14 C15 S 120.9(5) . . ?
C16 C15 S 117.8(5) . . ?
C15 C16 C17 118.9(6) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C16 C17 C12 120.8(6) . . ?
C16 C17 H17A 119.6 . . ?
C12 C17 H17A 119.6 . . ?
C23 C18 C19 121.3(5) . . ?
C23 C18 S 119.5(5) . . ?
C19 C18 S 119.2(5) . . ?
C18 C19 C20 120.0(6) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C21 119.7(6) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 C24 119.8(5) . . ?
C22 C21 C24 120.1(5) . . ?
C21 C22 C23 118.8(6) . . ?
C21 C22 H22A 120.6 . . ?
C23 C22 H22A 120.6 . . ?
C18 C23 C22 120.0(6) . . ?
C18 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
O6 C24 O7 121.8(4) . . ?
O6 C24 C21 120.9(5) . . ?
O7 C24 C21 117.3(5) . . ?
O6 C24 Co 57.6(2) . 7_666 ?
O7 C24 Co 64.3(3) . 7_666 ?
C21 C24 Co 176.5(4) . 7_666 ?
O8' O9' O11' 149(7) 7_676 7_676 ?

_refine_diff_density_max         1.386
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.127

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2287014'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-09-04 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            'C39 H36 Co N4 O11'
_chemical_formula_weight         795.65

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                   11.3937(3)
_cell_length_b                   22.6845(5)
_cell_length_c                   13.7311(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.2983(12)
_cell_angle_gamma                90
_cell_volume                     3543.07(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9472
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.28

_exptl_crystal_description       Block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             1652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.555
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6393
_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            31019
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.736
_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             6957
_reflns_number_gt                6156
_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)+(0.0989P)²+6.5588P] 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         6957
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1848
_refine_ls_wR_factor_gt          0.1794
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.53551(4) 0.44627(2) 0.12195(3) 0.03450(16) Uani 1 1 d . . . . .
O1 O 0.8803(3) 0.52063(13) 0.6052(3) 0.0707(10) Uani 1 1 d . . . . .
O2 O 0.7205(2) 0.69609(14) 0.5111(3) 0.0626(8) Uani 1 1 d . . . . .
O3 O 1.1902(3) 0.79528(13) 0.4697(2) 0.0593(8) Uani 1 1 d . . . . .
O4 O 1.3524(3) 0.61647(15) 0.5414(2) 0.0628(8) Uani 1 1 d . . . . .
O5 O 0.6528(3) 0.37280(12) 0.1703(2) 0.0526(7) Uani 1 1 d . . . . .
O6 O 0.4725(2) 0.37652(11) 0.21603(19) 0.0444(6) Uani 1 1 d . . . . .
O7 O 0.1238(2) -0.01372(13) 0.38775(18) 0.0474(7) Uani 1 1 d . . . . .
O8 O 0.1518(3) 0.01051(13) 0.54471(19) 0.0491(7) Uani 1 1 d . . . . .
O9 O 0.4812(3) 0.39271(14) 0.0029(2) 0.0576(8) Uani 1 1 d . . . . .
H9C H 0.5271 0.3635 -0.0023 0.069 Uiso 1 1 d R U . . .
H9D H 0.4781 0.4122 -0.0501 0.069 Uiso 1 1 d R U . . .
N1 N 0.5859(3) 0.49677(13) 0.2488(2) 0.0370(6) Uani 1 1 d . . . . .
N2 N 0.7794(3) 0.60242(14) 0.5504(2) 0.0433(7) Uani 1 1 d . . . . .
N3 N 1.2925(3) 0.70924(15) 0.4946(2) 0.0424(7) Uani 1 1 d . . . . .
N4 N 1.4046(3) 0.65004(15) 0.1539(2) 0.0462(8) Uani 1 1 d . . . . .
C1 C 0.5027(3) 0.51462(18) 0.3065(3) 0.0428(8) Uani 1 1 d . . . . .
H1A H 0.4246 0.5090 0.2853 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5263(3) 0.54096(18) 0.3961(3) 0.0445(9) Uani 1 1 d . . . . .
H2A H 0.4652 0.5524 0.4341 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6419(3) 0.55011(15) 0.4287(3) 0.0396(8) Uani 1 1 d . . . . .
C4 C 0.7283(3) 0.53347(17) 0.3684(3) 0.0439(8) Uani 1 1 d . . . . .
H4B H 0.8071 0.5399 0.3869 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6966(3) 0.50700(17) 0.2797(3) 0.0419(8) Uani 1 1 d . . . . .
H5A H 0.7560 0.4958 0.2398 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6657(4) 0.5740(2) 0.5313(3) 0.0532(11) Uani 1 1 d . . . . .
H6A H 0.6045 0.6022 0.5444 0.064 Uiso 1 1 calc R U . . .
H6B H 0.6595 0.5416 0.5770 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7944(3) 0.66256(17) 0.5450(3) 0.0416(8) Uani 1 1 d . . . . .
C8 C 0.9162(3) 0.67748(15) 0.5879(2) 0.0344(7) Uani 1 1 d . . . . .
H8A H 0.9101 0.7023 0.6457 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9714(3) 0.61787(15) 0.6179(2) 0.0373(7) Uani 1 1 d . . . . .
H9A H 0.9907 0.6175 0.6884 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8755(4) 0.57316(17) 0.5929(3) 0.0452(9) Uani 1 1 d . . . . .
C11 C 0.9925(3) 0.70840(14) 0.5149(2) 0.0335(7) Uani 1 1 d . . . . .
H11A H 0.9581 0.7460 0.4927 0.040 Uiso 1 1 calc R U . . .
C12 C 1.0094(3) 0.66711(17) 0.4309(2) 0.0389(8) Uani 1 1 d . . . . .
H12A H 0.9890 0.6773 0.3666 0.047 Uiso 1 1 calc R U . . .
C13 C 1.0551(3) 0.61536(16) 0.4554(3) 0.0388(8) Uani 1 1 d . . . . .
H13A H 1.0689 0.5862 0.4098 0.047 Uiso 1 1 calc R U . . .
C14 C 1.0832(3) 0.60740(15) 0.5630(3) 0.0373(7) Uani 1 1 d . . . . .
H14A H 1.1169 0.5684 0.5775 0.045 Uiso 1 1 calc R U . . .
C15 C 1.1134(3) 0.71713(15) 0.5700(2) 0.0332(7) Uani 1 1 d . . . . .
H15A H 1.1044 0.7403 0.6293 0.040 Uiso 1 1 calc R U . . .
C16 C 1.1995(3) 0.74684(17) 0.5063(3) 0.0388(8) Uani 1 1 d . . . . .
C17 C 1.2816(3) 0.65600(18) 0.5435(3) 0.0425(8) Uani 1 1 d . . . . .
C18 C 1.1686(3) 0.65698(16) 0.5962(2) 0.0362(7) Uani 1 1 d . . . . .
H18A H 1.1862 0.6545 0.6668 0.043 Uiso 1 1 calc R U . . .
C19 C 1.3948(4) 0.7241(2) 0.4409(3) 0.0547(11) Uani 1 1 d . . . . .
H19A H 1.4649 0.7111 0.4783 0.066 Uiso 1 1 calc R U . . .
H19B H 1.3992 0.7667 0.4349 0.066 Uiso 1 1 calc R U . . .
C20 C 1.3940(3) 0.69727(17) 0.3405(3) 0.0406(8) Uani 1 1 d . . . . .
C21 C 1.4997(3) 0.6799(2) 0.3051(3) 0.0495(10) Uani 1 1 d . . . . .
H21A H 1.5695 0.6841 0.3430 0.059 Uiso 1 1 calc R U . . .
C22 C 1.4998(3) 0.6564(2) 0.2134(3) 0.0528(10) Uani 1 1 d . . . . .
H22A H 1.5714 0.6440 0.1912 0.063 Uiso 1 1 calc R U . . .
C23 C 1.3044(4) 0.6668(2) 0.1883(3) 0.0626(13) Uani 1 1 d . . . . .
H23A H 1.2361 0.6624 0.1485 0.075 Uiso 1 1 calc R U . . .
C24 C 1.2950(4) 0.6904(3) 0.2802(3) 0.0638(13) Uani 1 1 d . . . . .
H24A H 1.2220 0.7015 0.3009 0.077 Uiso 1 1 calc R U . . .
C25 C 0.5684(3) 0.34966(16) 0.2111(2) 0.0383(8) Uani 1 1 d . . . . .
C26 C 0.5813(3) 0.28862(14) 0.2524(2) 0.0319(7) Uani 1 1 d . . . . .
C27 C 0.6763(3) 0.25377(16) 0.2310(3) 0.0382(8) Uani 1 1 d . . . . .
H27A H 0.7320 0.2684 0.1903 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6897(3) 0.19750(16) 0.2693(3) 0.0408(8) Uani 1 1 d . . . . .
H28A H 0.7529 0.1744 0.2526 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6092(3) 0.17529(15) 0.3326(3) 0.0362(7) Uani 1 1 d . . . . .
C30 C 0.5139(3) 0.21020(16) 0.3529(3) 0.0377(7) Uani 1 1 d . . . . .
H30A H 0.4585 0.1960 0.3942 0.045 Uiso 1 1 calc R U . . .
C31 C 0.4998(3) 0.26587(15) 0.3127(2) 0.0368(7) Uani 1 1 d . . . . .
H31A H 0.4344 0.2883 0.3265 0.044 Uiso 1 1 calc R U . . .
C32 C 0.6307(4) 0.11485(18) 0.3790(4) 0.0533(10) Uani 1 1 d . . . . .
H32A H 0.6741 0.0907 0.3352 0.064 Uiso 1 1 calc R U . . .
H32B H 0.6790 0.1196 0.4390 0.064 Uiso 1 1 calc R U . . .
C33 C 0.5194(4) 0.08321(16) 0.4014(3) 0.0464(9) Uani 1 1 d . . . . .
C34 C 0.4539(4) 0.05321(17) 0.3289(3) 0.0467(9) Uani 1 1 d . . . . .
H34A H 0.4822 0.0500 0.2669 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3469(3) 0.02803(17) 0.3476(3) 0.0449(9) Uani 1 1 d . . . . .
H35A H 0.3040 0.0085 0.2978 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3025(3) 0.03143(15) 0.4391(3) 0.0385(8) Uani 1 1 d . . . . .
C37 C 0.3700(4) 0.06005(19) 0.5121(3) 0.0562(11) Uani 1 1 d . . . . .
H37A H 0.3428 0.0625 0.5746 0.067 Uiso 1 1 calc R U . . .
C38 C 0.4772(5) 0.0849(2) 0.4930(3) 0.0641(13) Uani 1 1 d . . . . .
H38A H 0.5216 0.1031 0.5433 0.077 Uiso 1 1 calc R U . . .
C39 C 0.1835(3) 0.00780(15) 0.4585(2) 0.0356(7) Uani 1 1 d . . . . .
O10 O 0.2239(5) 0.3664(2) 0.2151(4) 0.1143(16) Uiso 1 1 d . . . . .
H10A H 0.2978 0.3667 0.2091 0.137 Uiso 1 1 d R U . . .
H10B H 0.2094 0.3873 0.2644 0.137 Uiso 1 1 d R U . . .
O11 O 0.8302(18) 0.3108(8) 0.0553(16) 0.440(12) Uiso 1 1 d . . . . .
H11C H 0.7810 0.3286 0.0891 0.529 Uiso 1 1 d R U . . .
H11D H 0.7943 0.2951 0.0059 0.529 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 O8 2.001(3) 4_665 ?
Co O7 2.027(3) 2 ?
Co O9 2.101(3) . ?
Co N1 2.136(3) . ?
Co O6 2.190(3) . ?
Co O5 2.214(3) . ?
O1 C10 1.204(5) . ?
O2 C7 1.207(5) . ?
O3 C16 1.211(5) . ?
O4 C17 1.207(5) . ?
O5 C25 1.255(4) . ?
O6 C25 1.257(5) . ?
O7 C39 1.252(4) . ?
O7 Co 2.027(3) 2_545 ?
O8 C39 1.259(4) . ?
O8 Co 2.001(3) 4_566 ?
O9 H9C 0.8502 . ?
O9 H9D 0.8500 . ?
N1 C5 1.328(5) . ?
N1 C1 1.333(5) . ?
N2 C7 1.378(5) . ?
N2 C10 1.381(5) . ?
N2 C6 1.458(5) . ?
N3 C16 1.377(5) . ?
N3 C17 1.391(5) . ?
N3 C19 1.454(5) . ?
N4 C23 1.317(5) . ?
N4 C22 1.328(5) . ?
C1 C2 1.380(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.383(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.375(5) . ?
C3 C6 1.519(5) . ?
C4 C5 1.387(5) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.515(5) . ?
C8 C11 1.533(5) . ?
C8 C9 1.537(5) . ?
C8 H8A 0.9800 . ?
C9 C10 1.515(5) . ?
C9 C14 1.536(5) . ?
C9 H9A 0.9800 . ?
C11 C12 1.506(5) . ?
C11 C15 1.546(4) . ?
C11 H11A 0.9800 . ?
C12 C13 1.320(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.505(5) . ?
C13 H13A 0.9300 . ?
C14 C18 1.539(5) . ?
C14 H14A 0.9800 . ?
C15 C16 1.509(5) . ?
C15 C18 1.536(5) . ?
C15 H15A 0.9800 . ?
C17 C18 1.513(5) . ?
C18 H18A 0.9800 . ?
C19 C20 1.508(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C24 1.370(6) . ?
C20 C21 1.381(5) . ?
C21 C22 1.368(5) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.380(6) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.500(5) . ?
C26 C31 1.379(5) . ?
C26 C27 1.386(5) . ?
C27 C28 1.386(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.394(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.385(5) . ?
C29 C32 1.525(5) . ?
C30 C31 1.384(5) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.503(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C38 1.373(7) . ?
C33 C34 1.388(6) . ?
C34 C35 1.384(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.383(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.389(5) . ?
C36 C39 1.497(5) . ?
C37 C38 1.384(7) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8501 . ?
O11 H11C 0.8501 . ?
O11 H11D 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
O8 Co O7 111.32(12) 4_665 2 ?
O8 Co O9 92.59(12) 4_665 . ?
O7 Co O9 89.16(12) 2 . ?
O8 Co N1 90.83(11) 4_665 . ?
O7 Co N1 90.63(11) 2 . ?
O9 Co N1 176.40(12) . . ?
O8 Co O6 156.41(11) 4_665 . ?
O7 Co O6 92.26(11) 2 . ?
O9 Co O6 87.10(11) . . ?
N1 Co O6 89.32(10) . . ?
O8 Co O5 96.95(11) 4_665 . ?
O7 Co O5 151.60(11) 2 . ?
O9 Co O5 86.76(13) . . ?
N1 Co O5 91.73(12) . . ?
O6 Co O5 59.48(10) . . ?
C25 O5 Co 89.1(2) . . ?
C25 O6 Co 90.2(2) . . ?
C39 O7 Co 132.0(2) . 2_545 ?
C39 O8 Co 139.2(3) . 4_566 ?
Co O9 H9C 111.2 . . ?
Co O9 H9D 111.2 . . ?
H9C O9 H9D 109.2 . . ?
C5 N1 C1 116.9(3) . . ?
C5 N1 Co 124.0(2) . . ?
C1 N1 Co 118.8(2) . . ?
C7 N2 C10 113.6(3) . . ?
C7 N2 C6 122.7(4) . . ?
C10 N2 C6 122.6(3) . . ?
C16 N3 C17 113.0(3) . . ?
C16 N3 C19 124.1(4) . . ?
C17 N3 C19 122.8(3) . . ?
C23 N4 C22 116.3(3) . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 C6 124.1(4) . . ?
C2 C3 C6 118.0(3) . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4B 120.4 . . ?
C5 C4 H4B 120.4 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C3 115.7(3) . . ?
N2 C6 H6A 108.4 . . ?
C3 C6 H6A 108.4 . . ?
N2 C6 H6B 108.4 . . ?
C3 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
O2 C7 N2 124.0(4) . . ?
O2 C7 C8 127.7(3) . . ?
N2 C7 C8 108.3(3) . . ?
C7 C8 C11 112.9(3) . . ?
C7 C8 C9 105.0(3) . . ?
C11 C8 C9 109.8(3) . . ?
C7 C8 H8A 109.7 . . ?
C11 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C10 C9 C14 113.1(3) . . ?
C10 C9 C8 104.5(3) . . ?
C14 C9 C8 110.0(3) . . ?
C10 C9 H9A 109.7 . . ?
C14 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
O1 C10 N2 124.3(4) . . ?
O1 C10 C9 127.2(4) . . ?
N2 C10 C9 108.5(3) . . ?
C12 C11 C8 108.5(3) . . ?
C12 C11 C15 107.8(3) . . ?
C8 C11 C15 105.1(3) . . ?
C12 C11 H11A 111.7 . . ?
C8 C11 H11A 111.7 . . ?
C15 C11 H11A 111.7 . . ?
C13 C12 C11 115.1(3) . . ?
C13 C12 H12A 122.5 . . ?
C11 C12 H12A 122.5 . . ?
C12 C13 C14 114.5(3) . . ?
C12 C13 H13A 122.7 . . ?
C14 C13 H13A 122.7 . . ?
C13 C14 C9 109.1(3) . . ?
C13 C14 C18 107.4(3) . . ?
C9 C14 C18 105.6(3) . . ?
C13 C14 H14A 111.5 . . ?
C9 C14 H14A 111.5 . . ?
C18 C14 H14A 111.5 . . ?
C16 C15 C18 105.2(3) . . ?
C16 C15 C11 111.3(3) . . ?
C18 C15 C11 110.0(3) . . ?
C16 C15 H15A 110.1 . . ?
C18 C15 H15A 110.1 . . ?
C11 C15 H15A 110.1 . . ?
O3 C16 N3 124.2(3) . . ?
O3 C16 C15 127.0(3) . . ?
N3 C16 C15 108.7(3) . . ?
O4 C17 N3 123.8(4) . . ?
O4 C17 C18 127.6(4) . . ?
N3 C17 C18 108.7(3) . . ?
C17 C18 C15 104.4(3) . . ?
C17 C18 C14 112.8(3) . . ?
C15 C18 C14 109.7(3) . . ?
C17 C18 H18A 109.9 . . ?
C15 C18 H18A 109.9 . . ?
C14 C18 H18A 109.9 . . ?
N3 C19 C20 114.0(3) . . ?
N3 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C24 C20 C21 117.4(3) . . ?
C24 C20 C19 124.1(4) . . ?
C21 C20 C19 118.5(3) . . ?
C22 C21 C20 118.8(4) . . ?
C22 C21 H21A 120.6 . . ?
C20 C21 H21A 120.6 . . ?
N4 C22 C21 124.4(4) . . ?
N4 C22 H22A 117.8 . . ?
C21 C22 H22A 117.8 . . ?
N4 C23 C24 123.7(4) . . ?
N4 C23 H23A 118.2 . . ?
C24 C23 H23A 118.2 . . ?
C20 C24 C23 119.5(4) . . ?
C20 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
O5 C25 O6 120.8(3) . . ?
O5 C25 C26 119.6(3) . . ?
O6 C25 C26 119.6(3) . . ?
C31 C26 C27 118.4(3) . . ?
C31 C26 C25 121.2(3) . . ?
C27 C26 C25 120.4(3) . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C30 C29 C28 118.0(3) . . ?
C30 C29 C32 122.6(3) . . ?
C28 C29 C32 119.4(3) . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C26 C31 C30 120.9(3) . . ?
C26 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C33 C32 C29 113.4(3) . . ?
C33 C32 H32A 108.9 . . ?
C29 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C29 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C38 C33 C34 117.9(4) . . ?
C38 C33 C32 121.2(4) . . ?
C34 C33 C32 120.9(4) . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C35 C36 C37 117.8(4) . . ?
C35 C36 C39 121.6(3) . . ?
C37 C36 C39 120.5(3) . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C33 C38 C37 121.5(4) . . ?
C33 C38 H38A 119.2 . . ?
C37 C38 H38A 119.2 . . ?
O7 C39 O8 125.2(3) . . ?
O7 C39 C36 117.3(3) . . ?
O8 C39 C36 117.5(3) . . ?
H10A O10 H10B 108.1 . . ?
H11C O11 H11D 109.5 . . ?

_refine_diff_density_max         1.113
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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 2287012'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-09-04 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            'C38 H28 Co N4 O9'
_chemical_formula_weight         743.57

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8615(4)
_cell_length_b                   13.3572(4)
_cell_length_c                   13.9703(4)
_cell_angle_alpha                71.1164(14)
_cell_angle_beta                 76.1766(14)
_cell_angle_gamma                88.4604(15)
_cell_volume                     2201.74(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.25

_exptl_crystal_description       Plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             766
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.439
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6805
_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            41104
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.588
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10916
_reflns_number_gt                7823
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       '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)+(0.0475P)²+0.1172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10916
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.49992(2) 0.27246(2) 0.76515(2) 0.03703(7) Uani 1 1 d . . . . .
O1 O 1.00410(12) 0.38197(11) 0.93484(10) 0.0753(4) Uani 1 1 d . . . . .
O2 O 1.03757(10) 0.53880(11) 0.58791(9) 0.0621(3) Uani 1 1 d . . . . .
O3 O 1.35708(12) 0.84152(11) 0.57626(9) 0.0774(4) Uani 1 1 d . . . . .
O4 O 1.31813(12) 0.69926(11) 0.92487(10) 0.0708(4) Uani 1 1 d . . . . .
O5 O 0.35708(10) 0.30485(11) 0.70808(8) 0.0612(3) Uani 1 1 d . . . . .
O6 O 0.51568(9) 0.34583(9) 0.60184(8) 0.0487(3) Uani 1 1 d . . . . .
O7 O 0.21428(9) 0.41769(11) 0.28436(8) 0.0607(4) Uani 1 1 d . . . . .
O8 O 0.45813(9) 0.39101(9) -0.15836(8) 0.0513(3) Uani 1 1 d . . . . .
O9 O 0.43592(9) 0.22216(9) -0.07002(8) 0.0519(3) Uani 1 1 d . . . . .
N1 N 0.66135(10) 0.28857(10) 0.76061(9) 0.0384(3) Uani 1 1 d . . . . .
N2 N 1.01310(10) 0.44007(11) 0.75990(10) 0.0466(3) Uani 1 1 d . . . . .
N3 N 1.36001(11) 0.77651(10) 0.74797(10) 0.0455(3) Uani 1 1 d . . . . .
N4 N 1.50182(10) 1.11822(10) 0.75455(9) 0.0408(3) Uani 1 1 d . . . . .
C1 C 0.73353(13) 0.32952(14) 0.67015(12) 0.0489(4) Uani 1 1 d . . . . .
H1A H 0.7105 0.3481 0.6087 0.059 Uiso 1 1 calc R U . . .
C2 C 0.84052(13) 0.34553(14) 0.66359(13) 0.0518(4) Uani 1 1 d . . . . .
H2A H 0.8881 0.3744 0.5988 0.062 Uiso 1 1 calc R U . . .
C3 C 0.87696(12) 0.31880(12) 0.75306(12) 0.0421(4) Uani 1 1 d . . . . .
C4 C 0.80266(13) 0.27659(14) 0.84630(12) 0.0510(4) Uani 1 1 d . . . . .
H4B H 0.8239 0.2575 0.9087 0.061 Uiso 1 1 calc R U . . .
C5 C 0.69715(13) 0.26269(14) 0.84737(12) 0.0488(4) Uani 1 1 d . . . . .
H5A H 0.6482 0.2339 0.9114 0.059 Uiso 1 1 calc R U . . .
C6 C 0.99273(13) 0.33803(14) 0.74872(14) 0.0530(4) Uani 1 1 d . . . . .
H6A H 1.0134 0.2820 0.8040 0.064 Uiso 1 1 calc R U . . .
H6B H 1.0366 0.3356 0.6827 0.064 Uiso 1 1 calc R U . . .
C7 C 1.03537(12) 0.53307(14) 0.67637(13) 0.0464(4) Uani 1 1 d . . . . .
C8 C 1.05988(12) 0.62121(14) 0.71446(12) 0.0452(4) Uani 1 1 d . . . . .
H8A H 1.0074 0.6757 0.7036 0.054 Uiso 1 1 calc R U . . .
C9 C 1.05182(13) 0.56744(14) 0.83131(12) 0.0491(4) Uani 1 1 d . . . . .
H9A H 0.9968 0.5993 0.8726 0.059 Uiso 1 1 calc R U . . .
C10 C 1.01966(13) 0.45278(15) 0.85280(13) 0.0521(4) Uani 1 1 d . . . . .
C11 C 1.16181(13) 0.57863(13) 0.85438(12) 0.0478(4) Uani 1 1 d . . . . .
H11A H 1.1605 0.5412 0.9277 0.057 Uiso 1 1 calc R U . . .
C12 C 1.24414(13) 0.53697(13) 0.78271(14) 0.0483(4) Uani 1 1 d . . . . .
H12A H 1.2875 0.4826 0.8073 0.058 Uiso 1 1 calc R U . . .
C13 C 1.25043(12) 0.58307(13) 0.68265(13) 0.0459(4) Uani 1 1 d . . . . .
H13A H 1.2979 0.5633 0.6311 0.055 Uiso 1 1 calc R U . . .
C14 C 1.17500(13) 0.66997(13) 0.65830(11) 0.0445(4) Uani 1 1 d . . . . .
H14A H 1.1831 0.7020 0.5830 0.053 Uiso 1 1 calc R U . . .
C15 C 1.19685(13) 0.75255(13) 0.70777(12) 0.0463(4) Uani 1 1 d . . . . .
H15A H 1.1472 0.8097 0.6957 0.056 Uiso 1 1 calc R U . . .
C16 C 1.18591(13) 0.69891(13) 0.82530(12) 0.0463(4) Uani 1 1 d . . . . .
H16A H 1.1282 0.7294 0.8652 0.056 Uiso 1 1 calc R U . . .
C17 C 1.29173(15) 0.72287(13) 0.84319(13) 0.0494(4) Uani 1 1 d . . . . .
C18 C 1.31159(15) 0.79703(13) 0.66549(13) 0.0504(4) Uani 1 1 d . . . . .
C19 C 1.47159(14) 0.80587(13) 0.73587(14) 0.0552(4) Uani 1 1 d . . . . .
H19A H 1.5133 0.8040 0.6688 0.066 Uiso 1 1 calc R U . . .
H19B H 1.4990 0.7545 0.7897 0.066 Uiso 1 1 calc R U . . .
C20 C 1.48537(12) 0.91478(12) 0.74283(12) 0.0445(4) Uani 1 1 d . . . . .
C21 C 1.46703(19) 0.93242(15) 0.83640(14) 0.0722(6) Uani 1 1 d . . . . .
H21A H 1.4491 0.8756 0.8983 0.087 Uiso 1 1 calc R U . . .
C22 C 1.47497(17) 1.03322(14) 0.83944(13) 0.0648(5) Uani 1 1 d . . . . .
H22A H 1.4609 1.0428 0.9043 0.078 Uiso 1 1 calc R U . . .
C23 C 1.52402(16) 1.10006(14) 0.66438(13) 0.0592(5) Uani 1 1 d . . . . .
H23A H 1.5457 1.1575 0.6035 0.071 Uiso 1 1 calc R U . . .
C24 C 1.51685(16) 1.00116(14) 0.65551(13) 0.0598(5) Uani 1 1 d . . . . .
H24A H 1.5335 0.9931 0.5900 0.072 Uiso 1 1 calc R U . . .
C25 C 0.41539(13) 0.33977(13) 0.61614(12) 0.0438(4) Uani 1 1 d . . . . .
C26 C 0.36536(12) 0.36802(12) 0.52605(11) 0.0407(4) Uani 1 1 d . . . . .
C27 C 0.42639(12) 0.39007(13) 0.42533(12) 0.0430(4) Uani 1 1 d . . . . .
H27A H 0.5008 0.3933 0.4126 0.052 Uiso 1 1 calc R U . . .
C28 C 0.37867(13) 0.40745(13) 0.34291(11) 0.0457(4) Uani 1 1 d . . . . .
H28A H 0.4205 0.4224 0.2752 0.055 Uiso 1 1 calc R U . . .
C29 C 0.26913(13) 0.40235(13) 0.36217(11) 0.0430(4) Uani 1 1 d . . . . .
C30 C 0.20681(14) 0.38675(17) 0.46108(12) 0.0614(5) Uani 1 1 d . . . . .
H30A H 0.1325 0.3873 0.4734 0.074 Uiso 1 1 calc R U . . .
C31 C 0.25639(14) 0.37026(16) 0.54174(12) 0.0601(5) Uani 1 1 d . . . . .
H31A H 0.2146 0.3604 0.6087 0.072 Uiso 1 1 calc R U . . .
C32 C 0.26738(13) 0.39262(15) 0.19612(12) 0.0473(4) Uani 1 1 d . . . . .
C33 C 0.31321(16) 0.47182(15) 0.10670(13) 0.0589(5) Uani 1 1 d . . . . .
H33A H 0.3106 0.5421 0.1045 0.071 Uiso 1 1 calc R U . . .
C34 C 0.36378(15) 0.44638(14) 0.01905(12) 0.0520(4) Uani 1 1 d . . . . .
H34A H 0.3950 0.5002 -0.0423 0.062 Uiso 1 1 calc R U . . .
C35 C 0.36842(12) 0.34302(12) 0.02149(11) 0.0386(3) Uani 1 1 d . . . . .
C36 C 0.32003(15) 0.26387(14) 0.11197(13) 0.0561(5) Uani 1 1 d . . . . .
H36A H 0.3215 0.1935 0.1142 0.067 Uiso 1 1 calc R U . . .
C37 C 0.26891(16) 0.28939(16) 0.20002(13) 0.0621(5) Uani 1 1 d . . . . .
H37A H 0.2359 0.2363 0.2612 0.075 Uiso 1 1 calc R U . . .
C38 C 0.42424(12) 0.31739(13) -0.07449(11) 0.0397(3) Uani 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 N1 2.0768(12) . ?
Co N4 2.1120(12) 1_445 ?
Co O6 2.1329(11) . ?
Co O9 2.1340(11) 1_556 ?
Co O5 2.1522(12) . ?
Co O8 2.1711(11) 1_556 ?
Co C38 2.4746(14) 1_556 ?
Co C25 2.4781(16) . ?
O1 C10 1.203(2) . ?
O2 C7 1.2067(18) . ?
O3 C18 1.2000(19) . ?
O4 C17 1.2097(19) . ?
O5 C25 1.2651(19) . ?
O6 C25 1.2579(19) . ?
O7 C29 1.3913(18) . ?
O7 C32 1.3967(17) . ?
O8 C38 1.2502(18) . ?
O8 Co 2.1710(11) 1_554 ?
O9 C38 1.2599(18) . ?
O9 Co 2.1340(11) 1_554 ?
N1 C1 1.3332(18) . ?
N1 C5 1.3370(19) . ?
N2 C7 1.381(2) . ?
N2 C10 1.384(2) . ?
N2 C6 1.458(2) . ?
N3 C17 1.383(2) . ?
N3 C18 1.386(2) . ?
N3 C19 1.454(2) . ?
N4 C23 1.3227(19) . ?
N4 C22 1.330(2) . ?
N4 Co 2.1119(12) 1_665 ?
C1 C2 1.375(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.375(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.374(2) . ?
C3 C6 1.501(2) . ?
C4 C5 1.371(2) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.508(2) . ?
C8 C9 1.535(2) . ?
C8 C14 1.549(2) . ?
C8 H8A 0.9800 . ?
C9 C10 1.511(2) . ?
C9 C11 1.545(2) . ?
C9 H9A 0.9800 . ?
C11 C12 1.502(2) . ?
C11 C16 1.545(2) . ?
C11 H11A 0.9800 . ?
C12 C13 1.316(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.499(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.541(2) . ?
C14 H14A 0.9800 . ?
C15 C18 1.511(2) . ?
C15 C16 1.537(2) . ?
C15 H15A 0.9800 . ?
C16 C17 1.502(2) . ?
C16 H16A 0.9800 . ?
C19 C20 1.507(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C24 1.364(2) . ?
C20 C21 1.367(2) . ?
C21 C22 1.368(2) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.374(2) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.486(2) . ?
C26 C31 1.367(2) . ?
C26 C27 1.378(2) . ?
C27 C28 1.383(2) . ?
C27 H27A 0.9300 . ?
C28 C29 1.369(2) . ?
C28 H28A 0.9300 . ?
C29 C30 1.374(2) . ?
C30 C31 1.378(2) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.361(2) . ?
C32 C37 1.362(2) . ?
C33 C34 1.384(2) . ?
C33 H33A 0.9300 . ?
C34 C35 1.370(2) . ?
C34 H34A 0.9300 . ?
C35 C36 1.377(2) . ?
C35 C38 1.5014(19) . ?
C36 C37 1.391(2) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 Co 2.4745(14) 1_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
N1 Co N4 97.07(5) . 1_445 ?
N1 Co O6 96.24(5) . . ?
N4 Co O6 92.96(5) 1_445 . ?
N1 Co O9 99.26(5) . 1_556 ?
N4 Co O9 94.99(4) 1_445 1_556 ?
O6 Co O9 161.55(5) . 1_556 ?
N1 Co O5 156.19(5) . . ?
N4 Co O5 91.82(5) 1_445 . ?
O6 Co O5 61.15(4) . . ?
O9 Co O5 101.92(5) 1_556 . ?
N1 Co O8 92.26(5) . 1_556 ?
N4 Co O8 155.32(5) 1_445 1_556 ?
O6 Co O8 108.73(4) . 1_556 ?
O9 Co O8 60.86(4) 1_556 1_556 ?
O5 Co O8 88.65(5) . 1_556 ?
N1 Co C38 98.24(5) . 1_556 ?
N4 Co C38 125.20(5) 1_445 1_556 ?
O6 Co C38 136.63(5) . 1_556 ?
O9 Co C38 30.61(5) 1_556 1_556 ?
O5 Co C38 94.51(5) . 1_556 ?
O8 Co C38 30.33(4) 1_556 1_556 ?
N1 Co C25 126.58(5) . . ?
N4 Co C25 91.52(5) 1_445 . ?
O6 Co C25 30.50(5) . . ?
O9 Co C25 132.45(5) 1_556 . ?
O5 Co C25 30.69(5) . . ?
O8 Co C25 101.17(5) 1_556 . ?
C38 Co C25 118.83(5) 1_556 . ?
C25 O5 Co 89.04(10) . . ?
C25 O6 Co 90.10(9) . . ?
C29 O7 C32 116.48(11) . . ?
C38 O8 Co 88.38(9) . 1_554 ?
C38 O9 Co 89.81(9) . 1_554 ?
C1 N1 C5 117.01(13) . . ?
C1 N1 Co 120.88(10) . . ?
C5 N1 Co 122.06(10) . . ?
C7 N2 C10 113.17(14) . . ?
C7 N2 C6 122.78(14) . . ?
C10 N2 C6 123.90(15) . . ?
C17 N3 C18 112.96(14) . . ?
C17 N3 C19 123.28(14) . . ?
C18 N3 C19 123.74(14) . . ?
C23 N4 C22 115.92(14) . . ?
C23 N4 Co 122.76(11) . 1_665 ?
C22 N4 Co 121.23(10) . 1_665 ?
N1 C1 C2 122.92(15) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 119.85(15) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 117.28(15) . . ?
C4 C3 C6 121.55(15) . . ?
C2 C3 C6 121.15(15) . . ?
C5 C4 C3 119.93(15) . . ?
C5 C4 H4B 120.0 . . ?
C3 C4 H4B 120.0 . . ?
N1 C5 C4 123.01(15) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 C3 112.14(14) . . ?
N2 C6 H6A 109.2 . . ?
C3 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C3 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O2 C7 N2 123.86(16) . . ?
O2 C7 C8 127.36(16) . . ?
N2 C7 C8 108.74(13) . . ?
C7 C8 C9 104.75(13) . . ?
C7 C8 C14 110.32(13) . . ?
C9 C8 C14 109.90(13) . . ?
C7 C8 H8A 110.6 . . ?
C9 C8 H8A 110.6 . . ?
C14 C8 H8A 110.6 . . ?
C10 C9 C8 104.92(13) . . ?
C10 C9 C11 111.41(15) . . ?
C8 C9 C11 109.52(12) . . ?
C10 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
C11 C9 H9A 110.3 . . ?
O1 C10 N2 124.10(17) . . ?
O1 C10 C9 127.49(16) . . ?
N2 C10 C9 108.39(14) . . ?
C12 C11 C16 108.66(13) . . ?
C12 C11 C9 107.86(13) . . ?
C16 C11 C9 105.66(14) . . ?
C12 C11 H11A 111.5 . . ?
C16 C11 H11A 111.5 . . ?
C9 C11 H11A 111.5 . . ?
C13 C12 C11 115.10(15) . . ?
C13 C12 H12A 122.5 . . ?
C11 C12 H12A 122.5 . . ?
C12 C13 C14 114.66(14) . . ?
C12 C13 H13A 122.7 . . ?
C14 C13 H13A 122.7 . . ?
C13 C14 C15 107.84(13) . . ?
C13 C14 C8 107.28(13) . . ?
C15 C14 C8 107.02(12) . . ?
C13 C14 H14A 111.5 . . ?
C15 C14 H14A 111.5 . . ?
C8 C14 H14A 111.5 . . ?
C18 C15 C16 104.52(13) . . ?
C18 C15 C14 111.04(13) . . ?
C16 C15 C14 109.95(13) . . ?
C18 C15 H15A 110.4 . . ?
C16 C15 H15A 110.4 . . ?
C14 C15 H15A 110.4 . . ?
C17 C16 C15 105.07(13) . . ?
C17 C16 C11 112.03(14) . . ?
C15 C16 C11 109.44(12) . . ?
C17 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
C11 C16 H16A 110.1 . . ?
O4 C17 N3 123.14(17) . . ?
O4 C17 C16 128.14(16) . . ?
N3 C17 C16 108.70(14) . . ?
O3 C18 N3 123.65(17) . . ?
O3 C18 C15 127.76(17) . . ?
N3 C18 C15 108.58(13) . . ?
N3 C19 C20 112.13(14) . . ?
N3 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C24 C20 C21 116.52(15) . . ?
C24 C20 C19 121.45(15) . . ?
C21 C20 C19 122.03(15) . . ?
C20 C21 C22 120.28(17) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
N4 C22 C21 123.44(16) . . ?
N4 C22 H22A 118.3 . . ?
C21 C22 H22A 118.3 . . ?
N4 C23 C24 123.71(16) . . ?
N4 C23 H23A 118.1 . . ?
C24 C23 H23A 118.1 . . ?
C20 C24 C23 120.01(15) . . ?
C20 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
O6 C25 O5 119.53(14) . . ?
O6 C25 C26 120.58(14) . . ?
O5 C25 C26 119.82(15) . . ?
O6 C25 Co 59.39(8) . . ?
O5 C25 Co 60.27(8) . . ?
C26 C25 Co 173.62(11) . . ?
C31 C26 C27 118.21(14) . . ?
C31 C26 C25 120.31(14) . . ?
C27 C26 C25 121.46(14) . . ?
C26 C27 C28 121.00(15) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C29 C28 C27 119.24(14) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C28 C29 C30 120.67(15) . . ?
C28 C29 O7 123.21(13) . . ?
C30 C29 O7 116.04(14) . . ?
C29 C30 C31 118.82(16) . . ?
C29 C30 H30A 120.6 . . ?
C31 C30 H30A 120.6 . . ?
C26 C31 C30 121.82(15) . . ?
C26 C31 H31A 119.1 . . ?
C30 C31 H31A 119.1 . . ?
C33 C32 C37 121.12(15) . . ?
C33 C32 O7 119.57(16) . . ?
C37 C32 O7 119.26(16) . . ?
C32 C33 C34 119.17(17) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
C35 C34 C33 120.87(16) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C34 C35 C36 119.30(14) . . ?
C34 C35 C38 119.88(14) . . ?
C36 C35 C38 120.82(14) . . ?
C35 C36 C37 119.86(17) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C32 C37 C36 119.65(16) . . ?
C32 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
O8 C38 O9 120.64(13) . . ?
O8 C38 C35 119.51(14) . . ?
O9 C38 C35 119.84(14) . . ?
O8 C38 Co 61.28(8) . 1_554 ?
O9 C38 Co 59.58(8) . 1_554 ?
C35 C38 Co 174.80(11) . 1_554 ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.037


####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2287015'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-09-04 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            'C41 H30 Co F6 N4 O9'
_chemical_formula_weight         895.62

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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   21.402(5)
_cell_length_b                   7.7770(17)
_cell_length_c                   23.478(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3907.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5905
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      24.87

_exptl_crystal_description       Column
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1828
_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    0.530
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6491
_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            17918
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             7335
_reflns_number_gt                5098
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_max     0.905
_reflns_Friedel_fraction_full    0.905

_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)+(0.0806P)²+2.7302P] 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 1686 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.019(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7335
_refine_ls_number_parameters     550
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1807
_refine_ls_wR_factor_gt          0.1627
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.87428(5) 0.94360(14) 0.98947(6) 0.0569(3) Uani 1 1 d . . . . .
F1 F 0.9775(5) 0.0703(8) 0.7510(3) 0.116(3) Uani 1 1 d . . . . .
F2 F 1.0475(3) 0.2607(8) 0.7321(3) 0.0834(18) Uani 1 1 d . . . . .
F3 F 1.0089(5) 0.1093(8) 0.6650(3) 0.124(3) Uani 1 1 d . . . . .
F4 F 0.8524(5) 0.1718(14) 0.7330(4) 0.154(5) Uani 1 1 d . . . . .
F5 F 0.8889(5) 0.1103(12) 0.6490(4) 0.139(4) Uani 1 1 d . . . . .
F6 F 0.8407(4) 0.3541(17) 0.6634(4) 0.141(4) Uani 1 1 d . . . . .
O1 O 0.5710(4) 1.2687(10) 0.8950(4) 0.089(2) Uani 1 1 d . . . . .
O2 O 0.6314(4) 1.7119(9) 1.0080(3) 0.074(2) Uani 1 1 d . . . . .
O3 O 0.6931(5) 2.1292(15) 0.8047(5) 0.122(4) Uani 1 1 d . . . . .
O4 O 0.6498(5) 1.6692(17) 0.6958(4) 0.132(4) Uani 1 1 d . . . . .
O5 O 0.8405(3) 0.7821(11) 0.9234(3) 0.081(2) Uani 1 1 d . . . . .
O6 O 0.9381(3) 0.7605(9) 0.9458(3) 0.0647(17) Uani 1 1 d . . . . .
O7 O 1.0637(5) 0.6851(14) 0.4782(4) 0.131(4) Uani 1 1 d . . . . .
O8 O 1.0730(3) 0.8995(12) 0.5376(3) 0.083(2) Uani 1 1 d . . . . .
O9 O 0.8985(6) 1.0999(12) 0.9101(4) 0.123(3) Uani 1 1 d . . . . .
H9A H 0.9120 1.1981 0.9200 0.148 Uiso 1 1 d R U . . .
H9B H 0.9265 1.0474 0.8912 0.148 Uiso 1 1 d R U . . .
N1 N 0.7878(3) 1.0806(8) 0.9971(3) 0.0503(16) Uani 1 1 d . . . . .
N2 N 0.6005(3) 1.4683(9) 0.9614(3) 0.0529(17) Uani 1 1 d . . . . .
N3 N 0.6770(4) 1.9159(17) 0.7394(4) 0.092(3) Uani 1 1 d . . . . .
N4 N 0.6459(4) 2.2765(12) 0.5594(3) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.7367(5) 1.0154(13) 1.0208(6) 0.096(5) Uani 1 1 d . . . . .
H1A H 0.7393 0.9050 1.0359 0.115 Uiso 1 1 calc R U . . .
C2 C 0.6812(4) 1.0980(13) 1.0246(6) 0.083(4) Uani 1 1 d . . . . .
H2A H 0.6476 1.0437 1.0423 0.100 Uiso 1 1 calc R U . . .
C3 C 0.6738(3) 1.2550(9) 1.0036(3) 0.0422(17) Uani 1 1 d . . . . .
C4 C 0.7253(4) 1.3245(14) 0.9774(8) 0.124(7) Uani 1 1 d . . . . .
H4B H 0.7229 1.4323 0.9603 0.149 Uiso 1 1 calc R U . . .
C5 C 0.7800(4) 1.2348(14) 0.9765(7) 0.109(6) Uani 1 1 d . . . . .
H5A H 0.8145 1.2876 0.9599 0.131 Uiso 1 1 calc R U . . .
C6 C 0.6121(4) 1.3488(12) 1.0077(4) 0.062(3) Uani 1 1 d . . . . .
H6A H 0.5787 1.2647 1.0086 0.074 Uiso 1 1 calc R U . . .
H6B H 0.6110 1.4116 1.0434 0.074 Uiso 1 1 calc R U . . .
C7 C 0.6092(4) 1.6441(12) 0.9660(4) 0.053(2) Uani 1 1 d . . . . .
C8 C 0.5900(4) 1.7274(12) 0.9104(4) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.5538 1.8024 0.9166 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5721(4) 1.5801(14) 0.8719(4) 0.064(3) Uani 1 1 d . . . . .
H9C H 0.5284 1.5925 0.8601 0.077 Uiso 1 1 calc R U . . .
C10 C 0.5794(4) 1.4168(13) 0.9091(4) 0.062(2) Uani 1 1 d . . . . .
C11 C 0.6148(4) 1.5750(15) 0.8187(5) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.6067 1.4740 0.7949 0.086 Uiso 1 1 calc R U . . .
C12 C 0.6826(4) 1.5810(15) 0.8397(4) 0.067(3) Uani 1 1 d . . . . .
H12A H 0.7116 1.4967 0.8303 0.080 Uiso 1 1 calc R U . . .
C13 C 0.6968(4) 1.7126(14) 0.8718(4) 0.060(2) Uani 1 1 d . . . . .
H13A H 0.7368 1.7307 0.8861 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6438(4) 1.8309(12) 0.8836(4) 0.061(2) Uani 1 1 d . . . . .
H14A H 0.6565 1.9270 0.9080 0.074 Uiso 1 1 calc R U . . .
C15 C 0.6186(4) 1.8954(16) 0.8246(5) 0.078(3) Uani 1 1 d . . . . .
H15A H 0.5807 1.9635 0.8308 0.094 Uiso 1 1 calc R U . . .
C16 C 0.6023(4) 1.7407(18) 0.7875(5) 0.081(4) Uani 1 1 d . . . . .
H16A H 0.5583 1.7462 0.7761 0.097 Uiso 1 1 calc R U . . .
C17 C 0.6447(6) 1.769(2) 0.7351(5) 0.098(5) Uani 1 1 d . . . . .
C18 C 0.6662(5) 2.005(2) 0.7918(6) 0.094(4) Uani 1 1 d . . . . .
C19 C 0.7218(5) 1.978(2) 0.6984(5) 0.118(6) Uani 1 1 d . . . . .
H19A H 0.7442 1.8811 0.6826 0.142 Uiso 1 1 calc R U . . .
H19B H 0.7519 2.0506 0.7179 0.142 Uiso 1 1 calc R U . . .
C20 C 0.6928(4) 2.080(2) 0.6500(5) 0.096(5) Uani 1 1 d . . . . .
C21 C 0.6813(7) 2.0138(18) 0.5967(6) 0.106(5) Uani 1 1 d . . . . .
H21A H 0.6895 1.8983 0.5897 0.127 Uiso 1 1 calc R U . . .
C22 C 0.6579(6) 2.1151(16) 0.5536(5) 0.089(4) Uani 1 1 d . . . . .
H22A H 0.6502 2.0642 0.5185 0.107 Uiso 1 1 calc R U . . .
C23 C 0.6552(5) 2.347(2) 0.6111(5) 0.097(4) Uani 1 1 d . . . . .
H23A H 0.6457 2.4625 0.6162 0.116 Uiso 1 1 calc R U . . .
C24 C 0.6777(6) 2.258(3) 0.6559(5) 0.109(5) Uani 1 1 d . . . . .
H24A H 0.6833 2.3121 0.6908 0.131 Uiso 1 1 calc R U . . .
C25 C 0.8946(4) 0.7299(12) 0.9131(4) 0.052(2) Uani 1 1 d . . . . .
C26 C 0.9055(3) 0.6247(12) 0.8607(4) 0.052(2) Uani 1 1 d . . . . .
C27 C 0.9500(4) 0.4951(13) 0.8597(4) 0.054(2) Uani 1 1 d . . . . .
H27A H 0.9729 0.4716 0.8924 0.065 Uiso 1 1 calc R U . . .
C28 C 0.9609(4) 0.4013(12) 0.8116(4) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.9903 0.3135 0.8130 0.066 Uiso 1 1 calc R U . . .
C29 C 0.9295(4) 0.4317(11) 0.7604(3) 0.051(2) Uani 1 1 d . . . . .
C30 C 0.8862(4) 0.5650(15) 0.7604(4) 0.074(3) Uani 1 1 d . . . . .
H30A H 0.8660 0.5938 0.7266 0.089 Uiso 1 1 calc R U . . .
C31 C 0.8723(4) 0.6574(17) 0.8106(4) 0.077(3) Uani 1 1 d . . . . .
H31A H 0.8409 0.7401 0.8104 0.092 Uiso 1 1 calc R U . . .
C32 C 0.9429(4) 0.3332(13) 0.7042(4) 0.061(2) Uani 1 1 d . . . . .
C33 C 0.9963(7) 0.1931(11) 0.7141(5) 0.076(3) Uani 1 1 d . . . . .
C34 C 0.8801(8) 0.245(2) 0.6869(6) 0.114(6) Uani 1 1 d . . . . .
C35 C 0.9668(3) 0.4484(10) 0.6558(3) 0.0462(18) Uani 1 1 d . . . . .
C36 C 0.9682(4) 0.3927(11) 0.5994(4) 0.057(2) Uani 1 1 d . . . . .
H36A H 0.9497 0.2887 0.5896 0.069 Uiso 1 1 calc R U . . .
C37 C 0.9971(4) 0.4914(13) 0.5577(4) 0.059(2) Uani 1 1 d . . . . .
H37A H 0.9988 0.4511 0.5204 0.071 Uiso 1 1 calc R U . . .
C38 C 1.0236(4) 0.6494(11) 0.5710(3) 0.0485(19) Uani 1 1 d . . . . .
C39 C 1.0205(4) 0.7077(11) 0.6271(4) 0.055(2) Uani 1 1 d . . . . .
H39A H 1.0371 0.8143 0.6367 0.066 Uiso 1 1 calc R U . . .
C40 C 0.9926(4) 0.6070(10) 0.6686(4) 0.054(2) Uani 1 1 d . . . . .
H40A H 0.9911 0.6469 0.7059 0.064 Uiso 1 1 calc R U . . .
C41 C 1.0546(4) 0.7526(17) 0.5259(4) 0.068(3) Uani 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 O8 2.010(8) 2_775 ?
Co O5 2.122(7) . ?
Co N4 2.138(9) 4_635 ?
Co N1 2.143(6) . ?
Co O6 2.224(6) . ?
Co O9 2.285(10) . ?
Co C25 2.483(9) . ?
F1 C33 1.351(12) . ?
F2 C33 1.286(14) . ?
F3 C33 1.352(12) . ?
F4 C34 1.359(16) . ?
F5 C34 1.388(17) . ?
F6 C34 1.32(2) . ?
O1 C10 1.211(11) . ?
O2 C7 1.215(11) . ?
O3 C18 1.164(17) . ?
O4 C17 1.209(18) . ?
O5 C25 1.250(10) . ?
O6 C25 1.230(10) . ?
O7 C41 1.253(14) . ?
O8 C41 1.239(13) . ?
O8 Co 2.010(8) 2_774 ?
O9 H9A 0.8501 . ?
O9 H9B 0.8504 . ?
N1 C5 1.304(11) . ?
N1 C1 1.327(13) . ?
N2 C10 1.368(12) . ?
N2 C7 1.384(12) . ?
N2 C6 1.453(11) . ?
N3 C17 1.340(19) . ?
N3 C18 1.431(19) . ?
N3 C19 1.442(14) . ?
N4 C22 1.288(15) . ?
N4 C23 1.348(14) . ?
N4 Co 2.138(9) 4_664 ?
C1 C2 1.354(15) . ?
C1 H1A 0.9300 . ?
C2 C3 1.327(12) . ?
C2 H2A 0.9300 . ?
C3 C4 1.375(12) . ?
C3 C6 1.510(11) . ?
C4 C5 1.363(13) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.514(13) . ?
C8 C9 1.509(14) . ?
C8 C14 1.539(13) . ?
C8 H8A 0.9800 . ?
C9 C10 1.549(13) . ?
C9 C11 1.549(15) . ?
C9 H9C 0.9800 . ?
C11 C16 1.507(16) . ?
C11 C12 1.532(13) . ?
C11 H11A 0.9800 . ?
C12 C13 1.308(14) . ?
C12 H12A 0.9300 . ?
C13 C14 1.487(13) . ?
C13 H13A 0.9300 . ?
C14 C15 1.569(14) . ?
C14 H14A 0.9800 . ?
C15 C16 1.524(18) . ?
C15 C18 1.536(17) . ?
C15 H15A 0.9800 . ?
C16 C17 1.544(18) . ?
C16 H16A 0.9800 . ?
C19 C20 1.518(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.38(2) . ?
C20 C24 1.42(2) . ?
C21 C22 1.377(16) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.349(19) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.496(12) . ?
C26 C27 1.387(12) . ?
C26 C31 1.397(12) . ?
C27 C28 1.363(12) . ?
C27 H27A 0.9300 . ?
C28 C29 1.397(12) . ?
C28 H28A 0.9300 . ?
C29 C30 1.391(13) . ?
C29 C32 1.552(12) . ?
C30 C31 1.414(14) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C35 1.535(12) . ?
C32 C34 1.561(16) . ?
C32 C33 1.597(15) . ?
C35 C40 1.384(11) . ?
C35 C36 1.393(12) . ?
C36 C37 1.389(13) . ?
C36 H36A 0.9300 . ?
C37 C38 1.389(13) . ?
C37 H37A 0.9300 . ?
C38 C39 1.396(12) . ?
C38 C41 1.484(13) . ?
C39 C40 1.385(12) . ?
C39 H39A 0.9300 . ?
C40 H40A 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
O8 Co O5 164.0(3) 2_775 . ?
O8 Co N4 92.9(4) 2_775 4_635 ?
O5 Co N4 97.6(3) . 4_635 ?
O8 Co N1 97.8(3) 2_775 . ?
O5 Co N1 93.5(3) . . ?
N4 Co N1 93.6(3) 4_635 . ?
O8 Co O6 107.6(3) 2_775 . ?
O5 Co O6 59.6(2) . . ?
N4 Co O6 95.1(3) 4_635 . ?
N1 Co O6 152.6(3) . . ?
O8 Co O9 90.5(4) 2_775 . ?
O5 Co O9 78.2(4) . . ?
N4 Co O9 174.7(4) 4_635 . ?
N1 Co O9 90.0(4) . . ?
O6 Co O9 79.9(3) . . ?
O8 Co C25 135.5(3) 2_775 . ?
O5 Co C25 30.2(3) . . ?
N4 Co C25 100.5(3) 4_635 . ?
N1 Co C25 123.0(3) . . ?
O6 Co C25 29.6(2) . . ?
O9 Co C25 74.2(3) . . ?
C25 O5 Co 91.1(6) . . ?
C25 O6 Co 86.9(5) . . ?
C41 O8 Co 127.9(7) . 2_774 ?
Co O9 H9A 109.3 . . ?
Co O9 H9B 109.2 . . ?
H9A O9 H9B 109.5 . . ?
C5 N1 C1 113.7(7) . . ?
C5 N1 Co 122.4(6) . . ?
C1 N1 Co 123.8(6) . . ?
C10 N2 C7 113.8(8) . . ?
C10 N2 C6 122.8(8) . . ?
C7 N2 C6 123.4(8) . . ?
C17 N3 C18 113.2(11) . . ?
C17 N3 C19 125.5(14) . . ?
C18 N3 C19 121.1(13) . . ?
C22 N4 C23 117.4(11) . . ?
C22 N4 Co 123.5(7) . 4_664 ?
C23 N4 Co 118.4(9) . 4_664 ?
N1 C1 C2 124.7(8) . . ?
N1 C1 H1A 117.6 . . ?
C2 C1 H1A 117.6 . . ?
C3 C2 C1 121.1(8) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 115.7(7) . . ?
C2 C3 C6 121.7(7) . . ?
C4 C3 C6 122.7(7) . . ?
C5 C4 C3 119.7(8) . . ?
C5 C4 H4B 120.2 . . ?
C3 C4 H4B 120.2 . . ?
N1 C5 C4 125.1(9) . . ?
N1 C5 H5A 117.5 . . ?
C4 C5 H5A 117.5 . . ?
N2 C6 C3 114.2(7) . . ?
N2 C6 H6A 108.7 . . ?
C3 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C3 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O2 C7 N2 123.0(8) . . ?
O2 C7 C8 128.3(8) . . ?
N2 C7 C8 108.6(9) . . ?
C9 C8 C7 105.1(7) . . ?
C9 C8 C14 110.0(8) . . ?
C7 C8 C14 111.9(7) . . ?
C9 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C14 C8 H8A 109.9 . . ?
C8 C9 C10 105.1(8) . . ?
C8 C9 C11 110.6(7) . . ?
C10 C9 C11 111.9(8) . . ?
C8 C9 H9C 109.7 . . ?
C10 C9 H9C 109.7 . . ?
C11 C9 H9C 109.7 . . ?
O1 C10 N2 124.9(9) . . ?
O1 C10 C9 127.7(10) . . ?
N2 C10 C9 107.4(8) . . ?
C16 C11 C12 107.4(8) . . ?
C16 C11 C9 105.4(9) . . ?
C12 C11 C9 107.4(8) . . ?
C16 C11 H11A 112.1 . . ?
C12 C11 H11A 112.1 . . ?
C9 C11 H11A 112.1 . . ?
C13 C12 C11 115.5(9) . . ?
C13 C12 H12A 122.3 . . ?
C11 C12 H12A 122.3 . . ?
C12 C13 C14 114.4(8) . . ?
C12 C13 H13A 122.8 . . ?
C14 C13 H13A 122.8 . . ?
C13 C14 C8 108.9(7) . . ?
C13 C14 C15 107.2(8) . . ?
C8 C14 C15 105.7(8) . . ?
C13 C14 H14A 111.6 . . ?
C8 C14 H14A 111.6 . . ?
C15 C14 H14A 111.6 . . ?
C16 C15 C18 107.7(11) . . ?
C16 C15 C14 109.3(9) . . ?
C18 C15 C14 113.1(9) . . ?
C16 C15 H15A 108.9 . . ?
C18 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C11 C16 C15 110.9(8) . . ?
C11 C16 C17 113.9(11) . . ?
C15 C16 C17 102.1(11) . . ?
C11 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
O4 C17 N3 123.9(14) . . ?
O4 C17 C16 124.7(15) . . ?
N3 C17 C16 111.4(13) . . ?
O3 C18 N3 123.1(12) . . ?
O3 C18 C15 131.1(14) . . ?
N3 C18 C15 105.6(13) . . ?
N3 C19 C20 113.8(9) . . ?
N3 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N3 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C24 114.4(11) . . ?
C21 C20 C19 123.9(17) . . ?
C24 C20 C19 121.7(14) . . ?
C20 C21 C22 121.2(14) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
N4 C22 C21 123.6(12) . . ?
N4 C22 H22A 118.2 . . ?
C21 C22 H22A 118.2 . . ?
N4 C23 C24 123.1(15) . . ?
N4 C23 H23A 118.4 . . ?
C24 C23 H23A 118.4 . . ?
C23 C24 C20 120.2(13) . . ?
C23 C24 H24A 119.9 . . ?
C20 C24 H24A 119.9 . . ?
O6 C25 O5 121.2(8) . . ?
O6 C25 C26 120.1(7) . . ?
O5 C25 C26 118.8(8) . . ?
O6 C25 Co 63.5(5) . . ?
O5 C25 Co 58.7(5) . . ?
C26 C25 Co 170.8(6) . . ?
C27 C26 C31 117.9(8) . . ?
C27 C26 C25 121.2(7) . . ?
C31 C26 C25 120.9(8) . . ?
C28 C27 C26 121.3(8) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C27 C28 C29 122.8(8) . . ?
C27 C28 H28A 118.6 . . ?
C29 C28 H28A 118.6 . . ?
C30 C29 C28 116.5(8) . . ?
C30 C29 C32 119.4(8) . . ?
C28 C29 C32 124.1(8) . . ?
C29 C30 C31 121.3(8) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C26 C31 C30 120.2(9) . . ?
C26 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C35 C32 C29 113.7(7) . . ?
C35 C32 C34 110.6(9) . . ?
C29 C32 C34 106.3(8) . . ?
C35 C32 C33 105.5(7) . . ?
C29 C32 C33 110.1(8) . . ?
C34 C32 C33 110.7(11) . . ?
F2 C33 F1 109.4(10) . . ?
F2 C33 F3 107.9(11) . . ?
F1 C33 F3 105.4(8) . . ?
F2 C33 C32 112.3(7) . . ?
F1 C33 C32 111.2(10) . . ?
F3 C33 C32 110.3(9) . . ?
F6 C34 F4 108.8(14) . . ?
F6 C34 F5 107.6(13) . . ?
F4 C34 F5 104.7(12) . . ?
F6 C34 C32 112.2(13) . . ?
F4 C34 C32 110.7(12) . . ?
F5 C34 C32 112.5(13) . . ?
C40 C35 C36 118.3(8) . . ?
C40 C35 C32 119.5(7) . . ?
C36 C35 C32 122.0(7) . . ?
C37 C36 C35 120.5(8) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C38 C37 C36 120.8(8) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C37 C38 C39 118.6(8) . . ?
C37 C38 C41 120.1(9) . . ?
C39 C38 C41 121.2(9) . . ?
C40 C39 C38 120.1(8) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C35 C40 C39 121.5(8) . . ?
C35 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
O8 C41 O7 122.3(11) . . ?
O8 C41 C38 118.9(10) . . ?
O7 C41 C38 118.7(12) . . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.064

