# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2173891'
loop_
_audit_author_name
_audit_author_address
'Qiang Zhao'
;Nanyang Normal University
China
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 N O9 Zn'
_chemical_formula_weight         401.60

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.848(9)
_cell_length_b                   9.214(11)
_cell_length_c                   11.37(2)
_cell_angle_alpha                105.48(3)
_cell_angle_beta                 103.44(3)
_cell_angle_gamma                106.57(2)
_cell_volume                     715.8(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    535
_cell_measurement_theta_min      3.016
_cell_measurement_theta_max      18.948

_exptl_crystal_description       block
_exptl_crystal_colour            none
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             398
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3497
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2480
_reflns_number_gt                1510
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1956P)²+0.2986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2480
_refine_ls_number_parameters     226
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0963
_refine_ls_wR_factor_ref         0.3176
_refine_ls_wR_factor_gt          0.2710
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.12434(16) 1.25248(14) 0.91140(16) 0.0515(7) Uani 1 1 d . . .
O4 O 0.2048(11) 0.6893(8) 0.7533(7) 0.0412(19) Uani 1 1 d . . .
O5 O 0.0819(11) 0.2999(9) 0.7483(10) 0.061(3) Uani 1 1 d . . .
O6 O 0.3743(11) 0.4657(9) 0.8521(8) 0.046(2) Uani 1 1 d . . .
O3 O 0.8794(10) 1.0905(9) 0.8932(10) 0.058(3) Uani 1 1 d . . .
O2 O 0.8424(11) 1.3261(9) 0.9241(9) 0.053(2) Uani 1 1 d . . .
O7 O 0.317(3) 0.159(2) 0.6094(13) 0.161(7) Uani 1 1 d U . .
O1 O 0.2520(10) 1.4186(9) 1.0877(8) 0.048(2) Uani 1 1 d . . .
N1 N 0.2814(11) 1.1114(10) 0.8885(9) 0.036(2) Uani 1 1 d . . .
C3 C 0.7780(14) 1.1777(13) 0.9013(10) 0.035(2) Uani 1 1 d . . .
C2 C 0.5747(12) 1.0924(11) 0.8768(9) 0.025(2) Uani 1 1 d . . .
C4 C 0.4909(14) 0.9251(12) 0.8221(10) 0.033(2) Uani 1 1 d . . .
H4 H 0.5602 0.8616 0.8005 0.039 Uiso 1 1 calc R . .
C6 C 0.1997(12) 0.9487(11) 0.8362(10) 0.030(2) Uani 1 1 d . . .
H6 H 0.0727 0.8984 0.8240 0.036 Uiso 1 1 calc R . .
C7 C 0.2321(14) 0.5998(13) 0.6455(10) 0.037(3) Uani 1 1 d . . .
C5 C 0.3006(15) 0.8563(11) 0.8008(10) 0.033(2) Uani 1 1 d . . .
C1 C 0.4681(14) 1.1805(12) 0.9095(10) 0.032(2) Uani 1 1 d . . .
H1 H 0.5263 1.2927 0.9478 0.039 Uiso 1 1 calc R . .
C8 C 0.2386(14) 0.4521(15) 0.6405(11) 0.045(3) Uani 1 1 d . . .
C9 C 0.2334(15) 0.4009(12) 0.7544(12) 0.043(3) Uani 1 1 d . . .
C13 C 0.2480(19) 0.556(3) 0.4309(14) 0.095(7) Uani 1 1 d . . .
H13 H 0.2544 0.5913 0.3623 0.114 Uiso 1 1 calc R . .
C14 C 0.2360(16) 0.6507(18) 0.5418(12) 0.058(4) Uani 1 1 d . . .
H14 H 0.2303 0.7517 0.5475 0.069 Uiso 1 1 calc R . .
C10 C 0.247(2) 0.353(2) 0.5295(15) 0.087(6) Uani 1 1 d . . .
C11 C 0.271(3) 0.203(3) 0.521(2) 0.120(7) Uani 1 1 d U . .
C12 C 0.250(2) 0.400(3) 0.4252(17) 0.112(9) Uani 1 1 d . . .
H12 H 0.2542 0.3303 0.3507 0.134 Uiso 1 1 calc R . .
O9 O 0.698(2) 0.1389(18) 0.6234(16) 0.130(5) Uani 1 1 d . . .
O8 O 0.216(3) 0.101(2) 0.3952(14) 0.192(8) Uani 1 1 d 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
Zn1 O1 1.980(9) . ?
Zn1 O5 1.992(10) 1_565 ?
Zn1 O3 1.995(7) 1_455 ?
Zn1 N1 2.039(8) . ?
Zn1 C3 2.573(10) 1_455 ?
O4 C7 1.384(12) . ?
O4 C5 1.390(11) . ?
O5 C9 1.257(13) . ?
O5 Zn1 1.992(10) 1_545 ?
O6 C9 1.229(13) . ?
O3 C3 1.283(12) . ?
O3 Zn1 1.995(7) 1_655 ?
O2 C3 1.244(13) . ?
O7 C11 1.20(3) . ?
N1 C6 1.346(12) . ?
N1 C1 1.354(13) . ?
C3 C2 1.484(13) . ?
C3 Zn1 2.573(10) 1_655 ?
C2 C1 1.367(13) . ?
C2 C4 1.384(13) . ?
C4 C5 1.379(14) . ?
C4 H4 0.9300 . ?
C6 C5 1.365(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.363(17) . ?
C7 C14 1.383(18) . ?
C1 H1 0.9300 . ?
C8 C10 1.374(17) . ?
C8 C9 1.497(18) . ?
C13 C14 1.37(2) . ?
C13 C12 1.42(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C10 C12 1.37(3) . ?
C10 C11 1.42(3) . ?
C11 O8 1.37(2) . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O5 124.8(4) . 1_565 ?
O1 Zn1 O3 112.8(4) . 1_455 ?
O5 Zn1 O3 105.9(4) 1_565 1_455 ?
O1 Zn1 N1 106.6(4) . . ?
O5 Zn1 N1 102.4(4) 1_565 . ?
O3 Zn1 N1 101.3(3) 1_455 . ?
O1 Zn1 C3 100.4(3) . 1_455 ?
O5 Zn1 C3 94.7(3) 1_565 1_455 ?
O3 Zn1 C3 29.3(3) 1_455 1_455 ?
N1 Zn1 C3 130.5(3) . 1_455 ?
C7 O4 C5 117.2(8) . . ?
C9 O5 Zn1 108.4(8) . 1_545 ?
C3 O3 Zn1 101.2(6) . 1_655 ?
C6 N1 C1 118.1(8) . . ?
C6 N1 Zn1 121.2(6) . . ?
C1 N1 Zn1 120.1(7) . . ?
O2 C3 O3 122.7(9) . . ?
O2 C3 C2 120.4(9) . . ?
O3 C3 C2 116.9(9) . . ?
O2 C3 Zn1 73.3(6) . 1_655 ?
O3 C3 Zn1 49.5(5) . 1_655 ?
C2 C3 Zn1 165.3(7) . 1_655 ?
C1 C2 C4 119.3(9) . . ?
C1 C2 C3 119.4(8) . . ?
C4 C2 C3 121.3(9) . . ?
C5 C4 C2 117.3(9) . . ?
C5 C4 H4 121.3 . . ?
C2 C4 H4 121.3 . . ?
N1 C6 C5 120.9(8) . . ?
N1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C14 121.1(11) . . ?
C8 C7 O4 117.1(10) . . ?
C14 C7 O4 121.6(11) . . ?
C6 C5 C4 121.5(9) . . ?
C6 C5 O4 116.2(9) . . ?
C4 C5 O4 122.0(9) . . ?
N1 C1 C2 122.8(9) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C7 C8 C10 118.8(14) . . ?
C7 C8 C9 119.5(9) . . ?
C10 C8 C9 121.7(13) . . ?
O6 C9 O5 122.9(13) . . ?
O6 C9 C8 118.5(10) . . ?
O5 C9 C8 118.5(10) . . ?
C14 C13 C12 117.2(18) . . ?
C14 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
C13 C14 C7 121.4(17) . . ?
C13 C14 H14 119.3 . . ?
C7 C14 H14 119.3 . . ?
C12 C10 C8 121.4(16) . . ?
C12 C10 C11 116.2(17) . . ?
C8 C10 C11 122.1(19) . . ?
O7 C11 O8 120.8(18) . . ?
O7 C11 C10 126.6(19) . . ?
O8 C11 C10 112.3(18) . . ?
C10 C12 C13 120.1(15) . . ?
C10 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1 N1 C6 135.0(8) . . . . ?
O5 Zn1 N1 C6 -92.5(9) 1_565 . . . ?
O3 Zn1 N1 C6 16.8(9) 1_455 . . . ?
C3 Zn1 N1 C6 14.9(11) 1_455 . . . ?
O1 Zn1 N1 C1 -54.0(9) . . . . ?
O5 Zn1 N1 C1 78.5(8) 1_565 . . . ?
O3 Zn1 N1 C1 -172.2(8) 1_455 . . . ?
C3 Zn1 N1 C1 -174.1(7) 1_455 . . . ?
Zn1 O3 C3 O2 -4.3(13) 1_655 . . . ?
Zn1 O3 C3 C2 173.3(8) 1_655 . . . ?
O2 C3 C2 C1 -15.7(16) . . . . ?
O3 C3 C2 C1 166.6(10) . . . . ?
Zn1 C3 C2 C1 -173(3) 1_655 . . . ?
O2 C3 C2 C4 164.7(11) . . . . ?
O3 C3 C2 C4 -13.0(16) . . . . ?
Zn1 C3 C2 C4 8(4) 1_655 . . . ?
C1 C2 C4 C5 1.4(15) . . . . ?
C3 C2 C4 C5 -178.9(9) . . . . ?
C1 N1 C6 C5 -2.4(15) . . . . ?
Zn1 N1 C6 C5 168.7(8) . . . . ?
C5 O4 C7 C8 143.1(10) . . . . ?
C5 O4 C7 C14 -42.5(14) . . . . ?
N1 C6 C5 C4 2.7(16) . . . . ?
N1 C6 C5 O4 177.2(9) . . . . ?
C2 C4 C5 C6 -2.2(16) . . . . ?
C2 C4 C5 O4 -176.3(9) . . . . ?
C7 O4 C5 C6 137.0(10) . . . . ?
C7 O4 C5 C4 -48.6(14) . . . . ?
C6 N1 C1 C2 1.7(15) . . . . ?
Zn1 N1 C1 C2 -169.5(8) . . . . ?
C4 C2 C1 N1 -1.3(16) . . . . ?
C3 C2 C1 N1 179.1(9) . . . . ?
C14 C7 C8 C10 -0.9(17) . . . . ?
O4 C7 C8 C10 173.6(11) . . . . ?
C14 C7 C8 C9 -179.8(10) . . . . ?
O4 C7 C8 C9 -5.3(14) . . . . ?
Zn1 O5 C9 O6 -5.8(13) 1_545 . . . ?
Zn1 O5 C9 C8 178.1(7) 1_545 . . . ?
C7 C8 C9 O6 -72.8(13) . . . . ?
C10 C8 C9 O6 108.3(14) . . . . ?
C7 C8 C9 O5 103.5(12) . . . . ?
C10 C8 C9 O5 -75.4(15) . . . . ?
C12 C13 C14 C7 2(2) . . . . ?
C8 C7 C14 C13 -0.6(17) . . . . ?
O4 C7 C14 C13 -174.7(10) . . . . ?
C7 C8 C10 C12 1(2) . . . . ?
C9 C8 C10 C12 179.6(12) . . . . ?
C7 C8 C10 C11 174.3(16) . . . . ?
C9 C8 C10 C11 -7(2) . . . . ?
C12 C10 C11 O7 161(2) . . . . ?
C8 C10 C11 O7 -13(4) . . . . ?
C12 C10 C11 O8 -26(3) . . . . ?
C8 C10 C11 O8 160.4(19) . . . . ?
C8 C10 C12 C13 1(2) . . . . ?
C11 C10 C12 C13 -173.2(17) . . . . ?
C14 C13 C12 C10 -2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.877
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.174
####################################################################### 
# 
# 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 2173895'
loop_
_audit_author_name
_audit_author_address
'Qiang Zhao'
;Nanyang Normal University
China
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H50 Co3 N2 O33'
_chemical_formula_weight         1119.49

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   32.038(10)
_cell_length_b                   15.044(5)
_cell_length_c                   9.632(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.159(6)
_cell_angle_gamma                90.00
_cell_volume                     4630(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2907
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      24.05

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2156
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11501
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4076
_reflns_number_gt                3164
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1403P)²+50.3790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4076
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2591
_refine_ls_wR_factor_gt          0.2394
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.169
_refine_ls_shift/su_mean         0.012

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O10 O 0.53167(14) -0.0923(3) 0.8829(5) 0.0331(11) Uani 1 1 d . . .
N1 N 0.20088(18) 0.1385(4) 0.4199(6) 0.0327(13) Uani 1 1 d . . .
C14 C 0.2385(2) 0.1065(5) 0.3999(8) 0.0346(16) Uani 1 1 d . . .
H14A H 0.2466 0.1017 0.3096 0.041 Uiso 1 1 calc R . .
C13 C 0.1893(2) 0.1432(5) 0.5468(8) 0.0377(17) Uani 1 1 d . . .
H13A H 0.1625 0.1636 0.5601 0.045 Uiso 1 1 calc R . .
Co1 Co 0.5000 0.0000 1.0000 0.0248(4) Uani 1 2 d S . .
Co2 Co 0.33859(3) 0.31396(7) 0.75305(10) 0.0357(4) Uani 1 1 d . . .
O1 O 0.33700(15) 0.1879(3) 0.6757(5) 0.0372(12) Uani 1 1 d . . .
O8 O 0.44904(14) -0.0175(3) 0.8626(5) 0.0320(11) Uani 1 1 d . . .
O11 O 0.30375(15) 0.0501(4) 0.4735(5) 0.0407(13) Uani 1 1 d . . .
O7 O 0.40922(16) 0.0967(4) 0.9112(5) 0.0414(13) Uani 1 1 d . . .
C8 C 0.3268(2) 0.0013(5) 0.5730(7) 0.0329(16) Uani 1 1 d . . .
O2 O 0.40052(16) 0.1642(4) 0.6083(6) 0.0434(13) Uani 1 1 d . . .
O9 O 0.48028(15) -0.1103(3) 1.1132(5) 0.0363(11) Uani 1 1 d . . .
C1 C 0.3663(2) 0.1395(5) 0.6469(7) 0.0314(15) Uani 1 1 d . . .
C2 C 0.3587(2) 0.0412(5) 0.6568(7) 0.0311(15) Uani 1 1 d . . .
O3 O 0.28656(19) 0.2855(4) 0.8591(6) 0.0513(14) Uani 1 1 d . . .
C3 C 0.3821(2) -0.0115(5) 0.7483(7) 0.0302(15) Uani 1 1 d . . .
C11 C 0.2151(2) 0.1190(5) 0.6633(7) 0.0344(16) Uani 1 1 d . . .
C9 C 0.2655(2) 0.0803(5) 0.5079(7) 0.0319(15) Uani 1 1 d . . .
C5 C 0.3739(2) -0.1012(5) 0.7592(8) 0.0376(17) Uani 1 1 d . . .
H5A H 0.3902 -0.1360 0.8220 0.045 Uiso 1 1 calc R . .
C10 C 0.2541(2) 0.0871(5) 0.6431(7) 0.0350(16) Uani 1 1 d . . .
H10A H 0.2724 0.0705 0.7180 0.042 Uiso 1 1 calc R . .
C7 C 0.3181(2) -0.0881(6) 0.5829(8) 0.0430(19) Uani 1 1 d . . .
H7A H 0.2966 -0.1136 0.5264 0.052 Uiso 1 1 calc R . .
C4 C 0.4156(2) 0.0268(5) 0.8462(7) 0.0302(15) Uani 1 1 d . . .
O12 O 0.22812(19) 0.1529(5) 0.8965(6) 0.0626(18) Uani 1 1 d . . .
C6 C 0.3419(2) -0.1391(6) 0.6779(8) 0.0430(18) Uani 1 1 d . . .
H6A H 0.3361 -0.1994 0.6866 0.052 Uiso 1 1 calc R . .
O5 O 0.39359(18) 0.3387(4) 0.6517(8) 0.0614(17) Uani 1 1 d . . .
O4 O 0.3422(3) 0.4356(4) 0.8590(10) 0.089(3) Uani 1 1 d . . .
C12 C 0.2015(2) 0.1273(6) 0.8054(8) 0.0460(19) Uani 1 1 d . . .
O6 O 0.3788(2) 0.2661(4) 0.9258(7) 0.0656(19) Uani 1 1 d . . .
O13 O 0.1663(2) 0.1070(10) 0.8285(8) 0.144(6) Uani 1 1 d . . .
O14 O 0.5173(9) 0.709(2) 0.064(4) 0.38(2) Uani 1 1 d . . .
O15 O 0.0847(9) 0.155(2) 0.794(8) 0.64(5) Uani 1 1 d . . .
O16 O 0.426(2) 0.510(2) 0.981(4) 0.71(6) Uani 1 1 d . . .
O17 O 0.5000 0.7413(19) 0.7500 0.67(7) Uani 1 2 d S . .


_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
O10 Co1 2.097(5) . ?
N1 C13 1.304(10) . ?
N1 C14 1.324(9) . ?
N1 Co2 2.140(6) 7_556 ?
C14 C9 1.363(10) . ?
C13 C11 1.393(10) . ?
Co1 O8 2.043(4) 5_657 ?
Co1 O8 2.043(4) . ?
Co1 O10 2.097(5) 5_657 ?
Co1 O9 2.108(5) 5_657 ?
Co1 O9 2.108(5) . ?
Co2 O1 2.037(5) . ?
Co2 O3 2.062(6) . ?
Co2 O4 2.095(7) . ?
Co2 O5 2.109(6) . ?
Co2 N1 2.140(6) 7_556 ?
Co2 O6 2.152(6) . ?
O1 C1 1.235(8) . ?
O8 C4 1.263(8) . ?
O11 C9 1.369(8) . ?
O11 C8 1.378(8) . ?
O7 C4 1.247(9) . ?
C8 C7 1.377(11) . ?
C8 C2 1.391(9) . ?
O2 C1 1.240(9) . ?
C1 C2 1.503(10) . ?
C2 C3 1.368(10) . ?
C3 C5 1.381(10) . ?
C3 C4 1.493(9) . ?
C11 C10 1.367(10) . ?
C11 C12 1.472(11) . ?
C9 C10 1.382(10) . ?
C5 C6 1.369(10) . ?
C7 C6 1.380(11) . ?
O12 C12 1.240(10) . ?
C12 O13 1.204(11) . ?

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
C13 N1 C14 118.6(6) . . ?
C13 N1 Co2 121.3(5) . 7_556 ?
C14 N1 Co2 120.1(5) . 7_556 ?
N1 C14 C9 122.0(7) . . ?
N1 C13 C11 123.3(7) . . ?
O8 Co1 O8 179.998(2) 5_657 . ?
O8 Co1 O10 92.23(18) 5_657 . ?
O8 Co1 O10 87.77(18) . . ?
O8 Co1 O10 87.77(18) 5_657 5_657 ?
O8 Co1 O10 92.23(18) . 5_657 ?
O10 Co1 O10 179.998(1) . 5_657 ?
O8 Co1 O9 88.74(19) 5_657 5_657 ?
O8 Co1 O9 91.26(19) . 5_657 ?
O10 Co1 O9 93.9(2) . 5_657 ?
O10 Co1 O9 86.1(2) 5_657 5_657 ?
O8 Co1 O9 91.26(19) 5_657 . ?
O8 Co1 O9 88.74(19) . . ?
O10 Co1 O9 86.1(2) . . ?
O10 Co1 O9 93.9(2) 5_657 . ?
O9 Co1 O9 179.997(1) 5_657 . ?
O1 Co2 O3 89.3(2) . . ?
O1 Co2 O4 172.2(3) . . ?
O3 Co2 O4 87.6(3) . . ?
O1 Co2 O5 89.7(2) . . ?
O3 Co2 O5 177.0(2) . . ?
O4 Co2 O5 93.0(3) . . ?
O1 Co2 N1 91.7(2) . 7_556 ?
O3 Co2 N1 90.1(2) . 7_556 ?
O4 Co2 N1 95.5(3) . 7_556 ?
O5 Co2 N1 92.7(2) . 7_556 ?
O1 Co2 O6 88.2(2) . . ?
O3 Co2 O6 90.4(3) . . ?
O4 Co2 O6 84.7(3) . . ?
O5 Co2 O6 86.8(3) . . ?
N1 Co2 O6 179.5(3) 7_556 . ?
C1 O1 Co2 129.2(5) . . ?
C4 O8 Co1 130.1(4) . . ?
C9 O11 C8 116.9(6) . . ?
C7 C8 O11 117.9(6) . . ?
C7 C8 C2 121.6(7) . . ?
O11 C8 C2 120.5(7) . . ?
O1 C1 O2 126.4(7) . . ?
O1 C1 C2 115.9(6) . . ?
O2 C1 C2 117.7(6) . . ?
C3 C2 C8 118.0(7) . . ?
C3 C2 C1 121.8(6) . . ?
C8 C2 C1 120.2(6) . . ?
C2 C3 C5 121.1(6) . . ?
C2 C3 C4 121.3(6) . . ?
C5 C3 C4 117.5(6) . . ?
C10 C11 C13 118.2(7) . . ?
C10 C11 C12 119.9(7) . . ?
C13 C11 C12 121.9(7) . . ?
C14 C9 O11 116.3(6) . . ?
C14 C9 C10 120.0(6) . . ?
O11 C9 C10 123.7(6) . . ?
C6 C5 C3 120.2(7) . . ?
C11 C10 C9 117.9(6) . . ?
C8 C7 C6 119.0(7) . . ?
O7 C4 O8 123.4(6) . . ?
O7 C4 C3 120.4(6) . . ?
O8 C4 C3 116.1(6) . . ?
C5 C6 C7 120.1(8) . . ?
O13 C12 O12 123.7(8) . . ?
O13 C12 C11 119.7(8) . . ?
O12 C12 C11 116.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.187
####################################################################### 
# 
# 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 2173893'
loop_
_audit_author_name
_audit_author_address
'Qiang Zhao'
;Nanyang Normal University
China
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Cd N2 O16'
_chemical_formula_weight         752.87

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.227(10)
_cell_length_b                   8.728(10)
_cell_length_c                   11.188(13)
_cell_angle_alpha                79.03(2)
_cell_angle_beta                 89.812(19)
_cell_angle_gamma                61.892(15)
_cell_volume                     692.2(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1627
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.96

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             370
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3138
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2381
_reflns_number_gt                1901
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2381
_refine_ls_number_parameters     214
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.1106
_refine_ls_wR_factor_ref         0.2760
_refine_ls_wR_factor_gt          0.2578
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.382
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.0000 0.5000 0.0352(6) Uani 1 2 d SU . .
O3 O 0.9272(12) 0.2153(12) 0.1856(8) 0.042(2) Uani 1 1 d . . .
O2 O 0.7996(13) 0.1026(13) 0.3326(7) 0.044(2) Uani 1 1 d . . .
O8 O 0.1569(13) 0.2871(13) 0.6909(9) 0.051(3) Uani 1 1 d . . .
O7 O 0.4386(13) 0.0941(13) 0.6433(11) 0.060(3) Uani 1 1 d . . .
O6 O 0.4819(12) 0.4923(12) 0.2470(8) 0.040(2) Uani 1 1 d . . .
O4 O 0.8931(12) -0.0969(12) 0.1009(8) 0.042(2) Uani 1 1 d . . .
O5 O 0.7807(12) 0.0078(13) -0.0961(8) 0.046(2) Uani 1 1 d . . .
N1 N 0.1672(13) 0.7096(13) 0.4602(9) 0.035(2) Uani 1 1 d . . .
O1 O 0.8148(13) -0.1008(13) 0.6150(9) 0.048(2) Uani 1 1 d . . .
C11 C 0.2880(16) 0.3949(16) 0.5297(12) 0.037(3) Uani 1 1 d . . .
C9 C 0.3750(16) 0.5089(16) 0.3449(12) 0.037(3) Uani 1 1 d . . .
C1 C 0.7986(17) 0.1833(16) 0.2266(12) 0.038(3) Uani 1 1 d . . .
C12 C 0.3036(18) 0.2436(17) 0.6274(12) 0.041(3) Uani 1 1 d . . .
C10 C 0.3897(17) 0.3627(16) 0.4270(12) 0.038(3) Uani 1 1 d . . .
H10A H 0.4633 0.2479 0.4153 0.045 Uiso 1 1 calc R . .
C4 C 0.7746(17) 0.0144(16) 0.0214(12) 0.035(3) Uani 1 1 d . . .
C14 C 0.2649(16) 0.6785(16) 0.3630(11) 0.035(3) Uani 1 1 d . . .
H14A H 0.2582 0.7746 0.3061 0.042 Uiso 1 1 calc R . .
C3 C 0.6064(17) 0.1750(16) 0.0447(11) 0.034(3) Uani 1 1 d . . .
C6 C 0.2819(18) 0.3898(18) -0.0014(12) 0.041(3) Uani 1 1 d . . .
H6A H 0.1699 0.4334 -0.0482 0.049 Uiso 1 1 calc R . .
C8 C 0.4621(17) 0.4004(16) 0.1608(11) 0.035(3) Uani 1 1 d . . .
C5 C 0.4409(17) 0.2435(16) -0.0246(12) 0.038(3) Uani 1 1 d . . .
H5A H 0.4340 0.1917 -0.0885 0.045 Uiso 1 1 calc R . .
C13 C 0.1801(17) 0.5690(16) 0.5418(12) 0.039(3) Uani 1 1 d . . .
H13A H 0.1135 0.5893 0.6097 0.047 Uiso 1 1 calc R . .
C7 C 0.2936(17) 0.4689(18) 0.0920(13) 0.043(3) Uani 1 1 d . . .
H7A H 0.1897 0.5667 0.1084 0.052 Uiso 1 1 calc R . .
C2 C 0.6215(16) 0.2525(15) 0.1417(11) 0.033(3) Uani 1 1 d 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
Cd1 O2 2.240(8) . ?
Cd1 O2 2.240(8) 2_756 ?
Cd1 O1 2.360(10) . ?
Cd1 O1 2.360(10) 2_756 ?
Cd1 N1 2.378(10) 2_666 ?
Cd1 N1 2.378(10) 1_645 ?
O3 C1 1.278(16) . ?
O2 C1 1.256(16) . ?
O8 C12 1.331(16) . ?
O7 C12 1.231(16) . ?
O6 C9 1.390(16) . ?
O6 C8 1.421(15) . ?
O4 C4 1.212(15) . ?
O5 C4 1.326(16) . ?
N1 C13 1.343(17) . ?
N1 C14 1.343(16) . ?
N1 Cd1 2.378(10) 1_465 ?
C11 C13 1.386(18) . ?
C11 C10 1.412(18) . ?
C11 C12 1.499(18) . ?
C9 C10 1.377(18) . ?
C9 C14 1.379(17) . ?
C1 C2 1.534(16) . ?
C10 H10A 0.9300 . ?
C4 C3 1.502(16) . ?
C14 H14A 0.9300 . ?
C3 C2 1.418(17) . ?
C3 C5 1.370(17) . ?
C6 C7 1.384(19) . ?
C6 C5 1.400(18) . ?
C6 H6A 0.9300 . ?
C8 C2 1.393(16) . ?
C8 C7 1.387(18) . ?
C5 H5A 0.9300 . ?
C13 H13A 0.9300 . ?
C7 H7A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 179.999(2) . 2_756 ?
O2 Cd1 O1 91.2(3) . . ?
O2 Cd1 O1 88.8(3) 2_756 . ?
O2 Cd1 O1 88.8(3) . 2_756 ?
O2 Cd1 O1 91.2(3) 2_756 2_756 ?
O1 Cd1 O1 180.0 . 2_756 ?
O2 Cd1 N1 86.4(4) . 2_666 ?
O2 Cd1 N1 93.6(4) 2_756 2_666 ?
O1 Cd1 N1 92.8(4) . 2_666 ?
O1 Cd1 N1 87.2(4) 2_756 2_666 ?
O2 Cd1 N1 93.6(4) . 1_645 ?
O2 Cd1 N1 86.4(4) 2_756 1_645 ?
O1 Cd1 N1 87.2(4) . 1_645 ?
O1 Cd1 N1 92.8(4) 2_756 1_645 ?
N1 Cd1 N1 179.999(1) 2_666 1_645 ?
C1 O2 Cd1 131.6(9) . . ?
C9 O6 C8 117.1(9) . . ?
C13 N1 C14 117.9(10) . . ?
C13 N1 Cd1 120.0(8) . 1_465 ?
C14 N1 Cd1 121.8(8) . 1_465 ?
C13 C11 C10 118.9(11) . . ?
C13 C11 C12 120.3(12) . . ?
C10 C11 C12 120.7(11) . . ?
C10 C9 O6 121.8(11) . . ?
C10 C9 C14 121.0(12) . . ?
O6 C9 C14 116.9(11) . . ?
O2 C1 O3 126.4(12) . . ?
O2 C1 C2 115.2(11) . . ?
O3 C1 C2 118.4(11) . . ?
O7 C12 O8 124.6(12) . . ?
O7 C12 C11 122.0(13) . . ?
O8 C12 C11 113.4(11) . . ?
C9 C10 C11 116.9(11) . . ?
C9 C10 H10A 121.5 . . ?
C11 C10 H10A 121.5 . . ?
O4 C4 O5 123.4(12) . . ?
O4 C4 C3 123.9(12) . . ?
O5 C4 C3 112.7(10) . . ?
N1 C14 C9 122.1(11) . . ?
N1 C14 H14A 118.9 . . ?
C9 C14 H14A 118.9 . . ?
C2 C3 C5 120.5(11) . . ?
C2 C3 C4 118.6(11) . . ?
C5 C3 C4 120.9(11) . . ?
C7 C6 C5 119.1(12) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C2 C8 C7 122.9(12) . . ?
C2 C8 O6 117.0(11) . . ?
C7 C8 O6 119.8(11) . . ?
C3 C5 C6 121.4(12) . . ?
C3 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
N1 C13 C11 123.1(12) . . ?
N1 C13 H13A 118.5 . . ?
C11 C13 H13A 118.5 . . ?
C6 C7 C8 119.2(12) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C8 C2 C3 116.8(11) . . ?
C8 C2 C1 118.6(11) . . ?
C3 C2 C1 124.6(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cd1 O2 C1 -45(51) 2_756 . . . ?
O1 Cd1 O2 C1 178.3(11) . . . . ?
O1 Cd1 O2 C1 -1.7(11) 2_756 . . . ?
N1 Cd1 O2 C1 85.6(11) 2_666 . . . ?
N1 Cd1 O2 C1 -94.4(11) 1_645 . . . ?
C8 O6 C9 C10 60.2(16) . . . . ?
C8 O6 C9 C14 -125.4(12) . . . . ?
Cd1 O2 C1 O3 5.9(19) . . . . ?
Cd1 O2 C1 C2 -172.4(8) . . . . ?
C13 C11 C12 O7 -154.7(14) . . . . ?
C10 C11 C12 O7 22(2) . . . . ?
C13 C11 C12 O8 26.8(18) . . . . ?
C10 C11 C12 O8 -156.3(12) . . . . ?
O6 C9 C10 C11 173.9(11) . . . . ?
C14 C9 C10 C11 -0.2(19) . . . . ?
C13 C11 C10 C9 0.3(18) . . . . ?
C12 C11 C10 C9 -176.6(12) . . . . ?
C13 N1 C14 C9 0.5(18) . . . . ?
Cd1 N1 C14 C9 174.3(9) 1_465 . . . ?
C10 C9 C14 N1 0(2) . . . . ?
O6 C9 C14 N1 -174.6(11) . . . . ?
O4 C4 C3 C2 32.3(18) . . . . ?
O5 C4 C3 C2 -147.2(12) . . . . ?
O4 C4 C3 C5 -146.5(13) . . . . ?
O5 C4 C3 C5 34.0(17) . . . . ?
C9 O6 C8 C2 -122.3(12) . . . . ?
C9 O6 C8 C7 63.7(15) . . . . ?
C2 C3 C5 C6 -1(2) . . . . ?
C4 C3 C5 C6 178.1(12) . . . . ?
C7 C6 C5 C3 1(2) . . . . ?
C14 N1 C13 C11 -0.4(19) . . . . ?
Cd1 N1 C13 C11 -174.3(10) 1_465 . . . ?
C10 C11 C13 N1 0(2) . . . . ?
C12 C11 C13 N1 177.0(11) . . . . ?
C5 C6 C7 C8 0(2) . . . . ?
C2 C8 C7 C6 -1(2) . . . . ?
O6 C8 C7 C6 172.5(12) . . . . ?
C7 C8 C2 C3 1.7(19) . . . . ?
O6 C8 C2 C3 -172.1(10) . . . . ?
C7 C8 C2 C1 -177.5(12) . . . . ?
O6 C8 C2 C1 8.7(17) . . . . ?
C5 C3 C2 C8 -0.8(18) . . . . ?
C4 C3 C2 C8 -179.6(11) . . . . ?
C5 C3 C2 C1 178.4(12) . . . . ?
C4 C3 C2 C1 -0.5(18) . . . . ?
O2 C1 C2 C8 73.8(15) . . . . ?
O3 C1 C2 C8 -104.6(13) . . . . ?
O2 C1 C2 C3 -105.3(14) . . . . ?
O3 C1 C2 C3 76.3(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         3.361
_refine_diff_density_min         -3.788
_refine_diff_density_rms         0.307
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2173892'
loop_
_audit_author_name
_audit_author_address
'Qiang Zhao'
;Nanyang Normal University
China
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H9 Cd N O8'
_chemical_formula_weight         431.62

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8843(17)
_cell_length_b                   8.4605(17)
_cell_length_c                   11.499(3)
_cell_angle_alpha                77.292(5)
_cell_angle_beta                 70.241(3)
_cell_angle_gamma                72.421(3)
_cell_volume                     682.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3168
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      28.71

_exptl_crystal_description       block
_exptl_crystal_colour            lightyellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3287
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2368
_reflns_number_gt                2219
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0520P)²+0.1426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2368
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.8444(3) -0.1531(3) 0.6113(2) 0.0320(5) Uani 1 1 d . . .
O8 O 0.8435(3) -0.3598(3) 0.5243(2) 0.0318(5) Uani 1 1 d . . .
C12 C 0.7583(4) -0.2305(4) 0.5811(3) 0.0228(6) Uani 1 1 d . . .
C11 C 0.5499(4) -0.1734(4) 0.6131(3) 0.0205(6) Uani 1 1 d . . .
C10 C 0.4512(4) -0.0499(4) 0.6883(3) 0.0229(6) Uani 1 1 d . . .
H10 H 0.5117 0.0028 0.7191 0.028 Uiso 1 1 calc R . .
C13 C 0.4552(4) -0.2482(4) 0.5686(3) 0.0240(6) Uani 1 1 d . . .
H13 H 0.5228 -0.3335 0.5197 0.029 Uiso 1 1 calc R . .
N1 N 0.2695(3) -0.2027(3) 0.5933(2) 0.0248(5) Uani 1 1 d . . .
C14 C 0.1727(4) -0.0836(4) 0.6666(3) 0.0244(6) Uani 1 1 d . . .
H14 H 0.0439 -0.0514 0.6844 0.029 Uiso 1 1 calc R . .
C9 C 0.2591(4) -0.0067(4) 0.7168(3) 0.0223(6) Uani 1 1 d . . .
O6 O 0.1425(3) 0.1146(3) 0.7903(2) 0.0296(5) Uani 1 1 d . . .
Cd1 Cd 0.12805(3) 0.62930(2) 0.543974(19) 0.02254(11) Uani 1 1 d . . .
O3 O 0.3360(3) 0.4258(3) 0.6619(2) 0.0337(5) Uani 1 1 d . . .
O2 O 0.0371(3) 0.5065(3) 0.7571(2) 0.0342(5) Uani 1 1 d . . .
O1 O 0.2991(4) 0.6704(4) 0.3379(3) 0.0450(6) Uani 1 1 d . . .
H1A H 0.4147 0.6550 0.3324 0.067 Uiso 1 1 d R . .
H1B H 0.2667 0.7737 0.3075 0.067 Uiso 1 1 d R . .
C2 C 0.2257(4) 0.3045(4) 0.8715(3) 0.0238(6) Uani 1 1 d . . .
C8 C 0.2025(4) 0.1461(4) 0.8823(3) 0.0240(6) Uani 1 1 d . . .
C7 C 0.2245(4) 0.0254(4) 0.9841(3) 0.0305(7) Uani 1 1 d . . .
H7 H 0.2110 -0.0815 0.9886 0.037 Uiso 1 1 calc R . .
C1 C 0.1983(5) 0.4218(4) 0.7565(3) 0.0272(7) Uani 1 1 d . . .
C3 C 0.2666(4) 0.3473(4) 0.9684(3) 0.0255(6) Uani 1 1 d . . .
C5 C 0.2855(5) 0.2289(4) 1.0714(3) 0.0304(7) Uani 1 1 d . . .
H5 H 0.3107 0.2571 1.1365 0.036 Uiso 1 1 calc R . .
C4 C 0.2980(5) 0.5171(4) 0.9574(3) 0.0312(7) Uani 1 1 d . . .
C6 C 0.2669(5) 0.0692(4) 1.0777(3) 0.0329(7) Uani 1 1 d . . .
H6 H 0.2833 -0.0095 1.1461 0.039 Uiso 1 1 calc R . .
O5 O 0.2312(4) 0.5911(3) 1.0594(2) 0.0396(6) Uani 1 1 d . . .
H5A H 0.1508 0.5480 1.1103 0.059 Uiso 1 1 calc R . .
O4 O 0.3858(5) 0.5822(4) 0.8610(3) 0.0579(9) 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
O7 C12 1.241(4) . ?
O7 Cd1 2.441(2) 1_645 ?
O8 C12 1.283(4) . ?
O8 Cd1 2.302(2) 1_645 ?
O8 Cd1 2.495(2) 2_656 ?
C12 C11 1.502(4) . ?
C12 Cd1 2.717(3) 1_645 ?
C11 C10 1.377(4) . ?
C11 C13 1.381(4) . ?
C10 C9 1.385(4) . ?
C10 H10 0.9300 . ?
C13 N1 1.341(4) . ?
C13 H13 0.9300 . ?
N1 C14 1.335(4) . ?
N1 Cd1 2.307(2) 1_545 ?
C14 C9 1.385(4) . ?
C14 H14 0.9300 . ?
C9 O6 1.378(4) . ?
O6 C8 1.397(4) . ?
Cd1 O8 2.302(2) 1_465 ?
Cd1 O1 2.306(3) . ?
Cd1 N1 2.307(2) 1_565 ?
Cd1 O2 2.396(2) . ?
Cd1 O7 2.441(2) 1_465 ?
Cd1 O8 2.495(2) 2_656 ?
Cd1 O3 2.502(2) . ?
Cd1 C12 2.717(3) 1_465 ?
O3 C1 1.253(4) . ?
O2 C1 1.255(4) . ?
O1 H1A 0.8623 . ?
O1 H1B 0.8619 . ?
C2 C8 1.380(4) . ?
C2 C3 1.402(4) . ?
C2 C1 1.506(4) . ?
C8 C7 1.396(5) . ?
C7 C6 1.380(5) . ?
C7 H7 0.9300 . ?
C3 C5 1.392(4) . ?
C3 C4 1.502(4) . ?
C5 C6 1.386(5) . ?
C5 H5 0.9300 . ?
C4 O4 1.206(4) . ?
C4 O5 1.323(4) . ?
C6 H6 0.9300 . ?
O5 H5A 0.8200 . ?

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
C12 O7 Cd1 88.88(19) . 1_645 ?
C12 O8 Cd1 94.21(17) . 1_645 ?
C12 O8 Cd1 155.3(2) . 2_656 ?
Cd1 O8 Cd1 107.11(9) 1_645 2_656 ?
O7 C12 O8 121.3(3) . . ?
O7 C12 C11 119.4(3) . . ?
O8 C12 C11 119.3(3) . . ?
O7 C12 Cd1 63.94(16) . 1_645 ?
O8 C12 Cd1 57.69(15) . 1_645 ?
C11 C12 Cd1 172.5(2) . 1_645 ?
C10 C11 C13 119.3(3) . . ?
C10 C11 C12 121.2(3) . . ?
C13 C11 C12 119.5(3) . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N1 C13 C11 122.6(3) . . ?
N1 C13 H13 118.7 . . ?
C11 C13 H13 118.7 . . ?
C14 N1 C13 118.5(3) . . ?
C14 N1 Cd1 122.0(2) . 1_545 ?
C13 N1 Cd1 118.2(2) . 1_545 ?
N1 C14 C9 121.8(3) . . ?
N1 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
O6 C9 C10 124.5(3) . . ?
O6 C9 C14 115.6(3) . . ?
C10 C9 C14 119.8(3) . . ?
C9 O6 C8 117.9(2) . . ?
O8 Cd1 O1 101.16(10) 1_465 . ?
O8 Cd1 N1 138.92(9) 1_465 1_565 ?
O1 Cd1 N1 89.80(10) . 1_565 ?
O8 Cd1 O2 90.62(9) 1_465 . ?
O1 Cd1 O2 160.68(10) . . ?
N1 Cd1 O2 91.26(9) 1_565 . ?
O8 Cd1 O7 55.17(8) 1_465 1_465 ?
O1 Cd1 O7 115.83(10) . 1_465 ?
N1 Cd1 O7 84.32(8) 1_565 1_465 ?
O2 Cd1 O7 83.47(8) . 1_465 ?
O8 Cd1 O8 72.89(9) 1_465 2_656 ?
O1 Cd1 O8 79.41(9) . 2_656 ?
N1 Cd1 O8 148.14(8) 1_565 2_656 ?
O2 Cd1 O8 89.68(8) . 2_656 ?
O7 Cd1 O8 127.37(7) 1_465 2_656 ?
O8 Cd1 O3 133.58(8) 1_465 . ?
O1 Cd1 O3 108.42(9) . . ?
N1 Cd1 O3 76.90(9) 1_565 . ?
O2 Cd1 O3 53.26(8) . . ?
O7 Cd1 O3 131.55(8) 1_465 . ?
O8 Cd1 O3 78.29(8) 2_656 . ?
O8 Cd1 C12 28.10(9) 1_465 1_465 ?
O1 Cd1 C12 112.62(10) . 1_465 ?
N1 Cd1 C12 111.46(9) 1_565 1_465 ?
O2 Cd1 C12 84.85(9) . 1_465 ?
O7 Cd1 C12 27.18(8) 1_465 1_465 ?
O8 Cd1 C12 100.34(8) 2_656 1_465 ?
O3 Cd1 C12 137.94(8) . 1_465 ?
C1 O3 Cd1 89.7(2) . . ?
C1 O2 Cd1 94.6(2) . . ?
Cd1 O1 H1A 110.0 . . ?
Cd1 O1 H1B 110.0 . . ?
H1A O1 H1B 103.8 . . ?
C8 C2 C3 118.8(3) . . ?
C8 C2 C1 116.6(3) . . ?
C3 C2 C1 124.6(3) . . ?
C2 C8 C7 122.3(3) . . ?
C2 C8 O6 116.8(3) . . ?
C7 C8 O6 120.7(3) . . ?
C6 C7 C8 118.1(3) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
O3 C1 O2 122.4(3) . . ?
O3 C1 C2 118.8(3) . . ?
O2 C1 C2 118.8(3) . . ?
C5 C3 C2 119.4(3) . . ?
C5 C3 C4 120.7(3) . . ?
C2 C3 C4 119.9(3) . . ?
C6 C5 C3 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C3 C5 H5 119.7 . . ?
O4 C4 O5 120.8(3) . . ?
O4 C4 C3 121.8(3) . . ?
O5 C4 C3 117.3(3) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C4 O5 H5A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O7 C12 O8 -6.7(3) 1_645 . . . ?
Cd1 O7 C12 C11 172.4(2) 1_645 . . . ?
Cd1 O8 C12 O7 7.1(3) 1_645 . . . ?
Cd1 O8 C12 O7 157.0(4) 2_656 . . . ?
Cd1 O8 C12 C11 -172.0(2) 1_645 . . . ?
Cd1 O8 C12 C11 -22.2(7) 2_656 . . . ?
Cd1 O8 C12 Cd1 149.8(5) 2_656 . . 1_645 ?
O7 C12 C11 C10 -8.0(4) . . . . ?
O8 C12 C11 C10 171.1(3) . . . . ?
Cd1 C12 C11 C10 106.5(16) 1_645 . . . ?
O7 C12 C11 C13 173.4(3) . . . . ?
O8 C12 C11 C13 -7.5(4) . . . . ?
Cd1 C12 C11 C13 -72.0(17) 1_645 . . . ?
C13 C11 C10 C9 0.3(4) . . . . ?
C12 C11 C10 C9 -178.3(3) . . . . ?
C10 C11 C13 N1 1.7(5) . . . . ?
C12 C11 C13 N1 -179.7(3) . . . . ?
C11 C13 N1 C14 -2.0(5) . . . . ?
C11 C13 N1 Cd1 -168.8(2) . . . 1_545 ?
C13 N1 C14 C9 0.2(5) . . . . ?
Cd1 N1 C14 C9 166.5(2) 1_545 . . . ?
C11 C10 C9 O6 -179.8(3) . . . . ?
C11 C10 C9 C14 -2.0(4) . . . . ?
N1 C14 C9 O6 179.7(3) . . . . ?
N1 C14 C9 C10 1.8(5) . . . . ?
C10 C9 O6 C8 -28.4(4) . . . . ?
C14 C9 O6 C8 153.8(3) . . . . ?
O8 Cd1 O3 C1 -46.0(2) 1_465 . . . ?
O1 Cd1 O3 C1 -172.81(18) . . . . ?
N1 Cd1 O3 C1 101.85(19) 1_565 . . . ?
O2 Cd1 O3 C1 0.20(17) . . . . ?
O7 Cd1 O3 C1 31.8(2) 1_465 . . . ?
O8 Cd1 O3 C1 -98.29(19) 2_656 . . . ?
C12 Cd1 O3 C1 -5.8(2) 1_465 . . . ?
O8 Cd1 O2 C1 148.26(19) 1_465 . . . ?
O1 Cd1 O2 C1 20.2(4) . . . . ?
N1 Cd1 O2 C1 -72.78(19) 1_565 . . . ?
O7 Cd1 O2 C1 -156.92(19) 1_465 . . . ?
O8 Cd1 O2 C1 75.38(19) 2_656 . . . ?
O3 Cd1 O2 C1 -0.20(17) . . . . ?
C12 Cd1 O2 C1 175.8(2) 1_465 . . . ?
C3 C2 C8 C7 -2.3(5) . . . . ?
C1 C2 C8 C7 179.8(3) . . . . ?
C3 C2 C8 O6 173.3(3) . . . . ?
C1 C2 C8 O6 -4.6(4) . . . . ?
C9 O6 C8 C2 117.7(3) . . . . ?
C9 O6 C8 C7 -66.6(4) . . . . ?
C2 C8 C7 C6 1.5(5) . . . . ?
O6 C8 C7 C6 -173.9(3) . . . . ?
Cd1 O3 C1 O2 -0.4(3) . . . . ?
Cd1 O3 C1 C2 176.4(2) . . . . ?
Cd1 O2 C1 O3 0.4(3) . . . . ?
Cd1 O2 C1 C2 -176.4(2) . . . . ?
C8 C2 C1 O3 -90.5(4) . . . . ?
C3 C2 C1 O3 91.6(4) . . . . ?
C8 C2 C1 O2 86.4(4) . . . . ?
C3 C2 C1 O2 -91.5(4) . . . . ?
C8 C2 C3 C5 1.0(5) . . . . ?
C1 C2 C3 C5 178.8(3) . . . . ?
C8 C2 C3 C4 178.2(3) . . . . ?
C1 C2 C3 C4 -4.0(5) . . . . ?
C2 C3 C5 C6 1.0(5) . . . . ?
C4 C3 C5 C6 -176.2(3) . . . . ?
C5 C3 C4 O4 136.3(4) . . . . ?
C2 C3 C4 O4 -40.9(5) . . . . ?
C5 C3 C4 O5 -41.3(5) . . . . ?
C2 C3 C4 O5 141.4(3) . . . . ?
C8 C7 C6 C5 0.5(5) . . . . ?
C3 C5 C6 C7 -1.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.558
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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 2173898'
loop_
_audit_author_name
_audit_author_address
'Qiang Zhao'
;Nanyang Normal University
China
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Fe N2 O16'
_chemical_formula_weight         696.25

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'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.122(8)
_cell_length_b                   8.508(8)
_cell_length_c                   10.995(10)
_cell_angle_alpha                78.291(15)
_cell_angle_beta                 88.781(16)
_cell_angle_gamma                61.903(13)
_cell_volume                     653.9(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2108
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      28.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             348
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3122
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2251
_reflns_number_gt                1956
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0861P)²+0.6665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2251
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6165(4) 1.2203(4) 0.9625(2) 0.0230(6) Uani 1 1 d . . .
C14 C 0.7458(4) 0.8654(4) 0.9275(3) 0.0242(7) Uani 1 1 d . . .
H14 H 0.7886 0.7475 0.9160 0.029 Uiso 1 1 calc R . .
C10 C 0.5516(4) 1.1881(4) 0.8643(3) 0.0232(7) Uani 1 1 d . . .
H10 H 0.4621 1.2870 0.8066 0.028 Uiso 1 1 calc R . .
C9 C 0.6119(4) 1.0146(4) 0.8450(3) 0.0222(7) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.5000 1.0000 0.0200(2) Uani 1 2 d S . .
O1 O 0.7678(3) 0.4107(3) 1.0994(2) 0.0297(6) Uani 1 1 d . . .
O2 O 0.5900(3) 0.5955(3) 0.8378(2) 0.0279(6) Uani 1 1 d . . .
O3 O 0.3557(3) 0.7163(3) 0.6904(2) 0.0288(6) Uani 1 1 d . . .
O5 O 0.7194(4) 0.5008(4) 0.4056(2) 0.0344(6) Uani 1 1 d . . .
O4 O 0.7011(4) 0.3959(3) 0.6051(2) 0.0322(6) Uani 1 1 d . . .
O8 O 0.9708(4) 0.5891(3) 1.1396(3) 0.0405(7) Uani 1 1 d . . .
O7 O 1.0496(4) 0.7884(4) 1.1885(2) 0.0366(6) Uani 1 1 d . . .
O6 O 0.5221(3) 0.9969(3) 0.7487(2) 0.0269(6) Uani 1 1 d . . .
C3 C 0.7177(4) 0.6726(4) 0.5468(3) 0.0222(7) Uani 1 1 d . . .
C8 C 0.6350(4) 0.9036(4) 0.6621(3) 0.0233(7) Uani 1 1 d . . .
C2 C 0.6256(4) 0.7496(4) 0.6456(3) 0.0207(7) Uani 1 1 d . . .
C1 C 0.5147(4) 0.6799(4) 0.7308(3) 0.0215(7) Uani 1 1 d . . .
C11 C 0.7475(5) 1.0758(4) 1.0416(3) 0.0242(7) Uani 1 1 d . . .
H11 H 0.7967 1.0953 1.1092 0.029 Uiso 1 1 calc R . .
C5 C 0.8179(5) 0.7435(5) 0.4729(3) 0.0272(7) Uani 1 1 d . . .
H5A H 0.8775 0.6909 0.4074 0.033 Uiso 1 1 calc R . .
C13 C 0.9523(5) 0.7413(5) 1.1228(3) 0.0278(8) Uani 1 1 d . . .
C6 C 0.8299(5) 0.8924(5) 0.4959(3) 0.0306(8) Uani 1 1 d . . .
H6 H 0.9002 0.9375 0.4477 0.037 Uiso 1 1 calc R . .
C4 C 0.7105(4) 0.5103(4) 0.5248(3) 0.0234(7) Uani 1 1 d . . .
C7 C 0.7366(5) 0.9728(5) 0.5908(3) 0.0295(8) Uani 1 1 d . . .
H7A H 0.7425 1.0735 0.6065 0.035 Uiso 1 1 calc R . .
C12 C 0.8141(5) 0.8984(5) 1.0282(3) 0.0250(7) 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
N1 C11 1.331(4) . ?
N1 C10 1.341(4) . ?
N1 Fe1 2.234(3) 1_565 ?
C14 C9 1.375(5) . ?
C14 C12 1.383(5) . ?
C14 H14 0.9300 . ?
C10 C9 1.380(5) . ?
C10 H10 0.9300 . ?
C9 O6 1.370(4) . ?
Fe1 O2 2.071(3) . ?
Fe1 O2 2.071(3) 2_667 ?
Fe1 O1 2.170(3) 2_667 ?
Fe1 O1 2.170(3) . ?
Fe1 N1 2.234(3) 2_677 ?
Fe1 N1 2.234(3) 1_545 ?
O2 C1 1.244(4) . ?
O3 C1 1.247(4) . ?
O5 C4 1.327(4) . ?
O4 C4 1.205(4) . ?
O8 C13 1.206(4) . ?
O7 C13 1.322(4) . ?
O6 C8 1.401(4) . ?
C3 C5 1.387(5) . ?
C3 C2 1.400(5) . ?
C3 C4 1.476(5) . ?
C8 C7 1.373(5) . ?
C8 C2 1.395(5) . ?
C2 C1 1.511(5) . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H5A 0.9300 . ?
C13 C12 1.483(5) . ?
C6 C7 1.379(5) . ?
C6 H6 0.9300 . ?
C7 H7A 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
C11 N1 C10 116.9(3) . . ?
C11 N1 Fe1 120.8(2) . 1_565 ?
C10 N1 Fe1 122.2(2) . 1_565 ?
C9 C14 C12 117.1(3) . . ?
C9 C14 H14 121.4 . . ?
C12 C14 H14 121.4 . . ?
N1 C10 C9 122.9(3) . . ?
N1 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O6 C9 C14 122.0(3) . . ?
O6 C9 C10 117.7(3) . . ?
C14 C9 C10 120.1(3) . . ?
O2 Fe1 O2 180.00(12) . 2_667 ?
O2 Fe1 O1 89.79(11) . 2_667 ?
O2 Fe1 O1 90.21(11) 2_667 2_667 ?
O2 Fe1 O1 90.21(11) . . ?
O2 Fe1 O1 89.79(11) 2_667 . ?
O1 Fe1 O1 180.0 2_667 . ?
O2 Fe1 N1 87.37(11) . 2_677 ?
O2 Fe1 N1 92.63(11) 2_667 2_677 ?
O1 Fe1 N1 87.91(10) 2_667 2_677 ?
O1 Fe1 N1 92.09(10) . 2_677 ?
O2 Fe1 N1 92.63(11) . 1_545 ?
O2 Fe1 N1 87.37(11) 2_667 1_545 ?
O1 Fe1 N1 92.09(10) 2_667 1_545 ?
O1 Fe1 N1 87.91(10) . 1_545 ?
N1 Fe1 N1 180.0 2_677 1_545 ?
C1 O2 Fe1 134.3(2) . . ?
C9 O6 C8 116.6(3) . . ?
C5 C3 C2 121.1(3) . . ?
C5 C3 C4 120.3(3) . . ?
C2 C3 C4 118.6(3) . . ?
C7 C8 C2 122.8(3) . . ?
C7 C8 O6 120.0(3) . . ?
C2 C8 O6 116.9(3) . . ?
C8 C2 C3 116.5(3) . . ?
C8 C2 C1 119.2(3) . . ?
C3 C2 C1 124.3(3) . . ?
O2 C1 O3 125.8(3) . . ?
O2 C1 C2 116.0(3) . . ?
O3 C1 C2 118.1(3) . . ?
N1 C11 C12 123.3(3) . . ?
N1 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C3 C5 C6 120.5(3) . . ?
C3 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
O8 C13 O7 123.9(3) . . ?
O8 C13 C12 123.8(3) . . ?
O7 C13 C12 112.2(3) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O4 C4 O5 122.8(3) . . ?
O4 C4 C3 124.6(3) . . ?
O5 C4 C3 112.6(3) . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C11 C12 C14 119.7(3) . . ?
C11 C12 C13 121.2(3) . . ?
C14 C12 C13 119.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 C10 C9 1.5(5) . . . . ?
Fe1 N1 C10 C9 -174.9(2) 1_565 . . . ?
C12 C14 C9 O6 -173.8(3) . . . . ?
C12 C14 C9 C10 0.2(5) . . . . ?
N1 C10 C9 O6 173.4(3) . . . . ?
N1 C10 C9 C14 -0.9(5) . . . . ?
O2 Fe1 O2 C1 60(58) 2_667 . . . ?
O1 Fe1 O2 C1 4.2(3) 2_667 . . . ?
O1 Fe1 O2 C1 -175.8(3) . . . . ?
N1 Fe1 O2 C1 -83.7(3) 2_677 . . . ?
N1 Fe1 O2 C1 96.3(3) 1_545 . . . ?
C14 C9 O6 C8 -59.6(4) . . . . ?
C10 C9 O6 C8 126.2(3) . . . . ?
C9 O6 C8 C7 -63.4(4) . . . . ?
C9 O6 C8 C2 121.9(3) . . . . ?
C7 C8 C2 C3 -3.4(5) . . . . ?
O6 C8 C2 C3 171.2(3) . . . . ?
C7 C8 C2 C1 178.2(3) . . . . ?
O6 C8 C2 C1 -7.2(4) . . . . ?
C5 C3 C2 C8 2.1(4) . . . . ?
C4 C3 C2 C8 -179.5(3) . . . . ?
C5 C3 C2 C1 -179.6(3) . . . . ?
C4 C3 C2 C1 -1.2(4) . . . . ?
Fe1 O2 C1 O3 -7.2(5) . . . . ?
Fe1 O2 C1 C2 170.3(2) . . . . ?
C8 C2 C1 O2 -75.9(4) . . . . ?
C3 C2 C1 O2 105.9(4) . . . . ?
C8 C2 C1 O3 101.8(4) . . . . ?
C3 C2 C1 O3 -76.4(4) . . . . ?
C10 N1 C11 C12 -1.6(5) . . . . ?
Fe1 N1 C11 C12 174.8(3) 1_565 . . . ?
C2 C3 C5 C6 0.4(5) . . . . ?
C4 C3 C5 C6 -177.9(3) . . . . ?
C3 C5 C6 C7 -1.9(5) . . . . ?
C5 C3 C4 O4 147.2(3) . . . . ?
C2 C3 C4 O4 -31.2(5) . . . . ?
C5 C3 C4 O5 -31.5(4) . . . . ?
C2 C3 C4 O5 150.1(3) . . . . ?
C2 C8 C7 C6 2.0(5) . . . . ?
O6 C8 C7 C6 -172.4(3) . . . . ?
C5 C6 C7 C8 0.7(5) . . . . ?
N1 C11 C12 C14 1.1(5) . . . . ?
N1 C11 C12 C13 -176.5(3) . . . . ?
C9 C14 C12 C11 -0.3(5) . . . . ?
C9 C14 C12 C13 177.2(3) . . . . ?
O8 C13 C12 C11 155.2(4) . . . . ?
O7 C13 C12 C11 -23.2(5) . . . . ?
O8 C13 C12 C14 -22.4(5) . . . . ?
O7 C13 C12 C14 159.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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 2173894'
loop_
_audit_author_name
_audit_author_address
'Qiang Zhao'
;Nanyang Normal University
China
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
_audit_creation_date             2022-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H34 Mn2 N6 O16'
_chemical_formula_sum            'C52 H34 Mn2 N6 O16'
_chemical_formula_weight         1108.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.357(6)
_cell_length_b                   22.994(13)
_cell_length_c                   10.112(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.623(9)
_cell_angle_gamma                90.00
_cell_volume                     2254(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2399
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.58
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10442
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.77
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.44
_diffrn_source_voltage           48.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2552
_reflns_number_total             3937
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.792
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1290P)²+2.3233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2432
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C10(H10), C17(H17), C7(H7), C6(H6), C15(H15), C20(H20),
 C21(H21), C25(H25), C5(H5A), C16(H16), C24(H24), C23(H23)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O -0.0225(5) 0.05704(19) 0.6915(5) 0.0464(12) Uani 1 1 d . . .
C12 C 0.0950(6) 0.0741(3) 0.7728(6) 0.0369(15) Uani 1 1 d . . .
Mn1 Mn 0.11670(9) 0.01694(4) 0.27032(9) 0.0348(4) Uani 1 1 d . . .
O1 O -0.0215(4) 0.08192(18) 0.2664(4) 0.0388(10) Uani 1 1 d . . .
O6 O 0.1449(4) 0.18993(19) 0.3856(4) 0.0364(10) Uani 1 1 d . . .
O3 O 0.1424(4) -0.01784(19) 0.0870(4) 0.0398(11) Uani 1 1 d . . .
H3A H 0.1188 0.0075 0.0168 0.060 Uiso 1 1 d R . .
H3B H 0.0844 -0.0468 0.0519 0.060 Uiso 1 1 d R . .
O2 O -0.0281(5) 0.1180(2) 0.0612(4) 0.0474(12) Uani 1 1 d . . .
N1 N 0.2560(5) 0.0129(2) 0.4970(5) 0.0345(12) Uani 1 1 d . . .
N2 N 0.2956(5) 0.0778(2) 0.2928(5) 0.0334(12) Uani 1 1 d . . .
O4 O -0.3341(5) 0.1231(2) 0.0222(4) 0.0489(12) Uani 1 1 d . . .
N3 N 0.3686(5) 0.1745(2) 0.7467(5) 0.0366(13) Uani 1 1 d . . .
C8 C 0.0088(6) 0.2100(3) 0.3294(6) 0.0332(14) Uani 1 1 d . . .
C1 C -0.0441(6) 0.1219(3) 0.1769(6) 0.0322(14) Uani 1 1 d . . .
O5 O -0.4138(5) 0.2123(2) -0.0419(5) 0.0541(13) Uani 1 1 d . . .
H5 H -0.4757 0.1952 -0.1034 0.081 Uiso 1 1 calc R . .
C3 C -0.2165(6) 0.2038(3) 0.1579(6) 0.0342(14) Uani 1 1 d . . .
O8 O 0.1579(5) 0.0562(2) 0.8930(4) 0.0537(13) Uani 1 1 d . . .
C2 C -0.0852(6) 0.1792(3) 0.2202(5) 0.0294(13) Uani 1 1 d . . .
C13 C 0.2959(6) 0.1388(3) 0.7949(6) 0.0390(15) Uani 1 1 d . . .
H13 H 0.3335 0.1269 0.8887 0.047 Uiso 1 1 calc R . .
C14 C 0.3154(6) 0.1913(3) 0.6123(6) 0.0363(14) Uani 1 1 d . . .
H14 H 0.3663 0.2159 0.5763 0.044 Uiso 1 1 calc R . .
C9 C 0.1869(6) 0.1732(3) 0.5253(6) 0.0329(14) Uani 1 1 d . . .
C26 C 0.3945(6) 0.0783(3) 0.4243(6) 0.0323(14) Uani 1 1 d . . .
C10 C 0.1104(6) 0.1372(3) 0.5764(6) 0.0339(14) Uani 1 1 d . . .
H10 H 0.0220 0.1259 0.5196 0.041 Uiso 1 1 calc R . .
C4 C -0.3264(6) 0.1743(3) 0.0389(6) 0.0340(14) Uani 1 1 d . . .
C11 C 0.1671(6) 0.1180(3) 0.7140(6) 0.0351(14) Uani 1 1 d . . .
C19 C 0.3727(6) 0.0434(3) 0.5303(6) 0.0337(14) Uani 1 1 d . . .
C18 C 0.4710(7) 0.0439(3) 0.6670(6) 0.0410(16) Uani 1 1 d . . .
C17 C 0.4443(8) 0.0097(3) 0.7682(7) 0.0528(19) Uani 1 1 d . . .
H17 H 0.5084 0.0080 0.8597 0.063 Uiso 1 1 calc R . .
C7 C -0.0215(7) 0.2620(3) 0.3759(6) 0.0438(17) Uani 1 1 d . . .
H7 H 0.0461 0.2821 0.4471 0.053 Uiso 1 1 calc R . .
C6 C -0.1513(7) 0.2848(3) 0.3177(7) 0.0490(18) Uani 1 1 d . . .
H6 H -0.1744 0.3193 0.3520 0.059 Uiso 1 1 calc R . .
C15 C 0.2334(7) -0.0185(3) 0.5976(6) 0.0411(16) Uani 1 1 d . . .
H15 H 0.1520 -0.0397 0.5748 0.049 Uiso 1 1 calc R . .
C20 C 0.5939(7) 0.0772(3) 0.6927(7) 0.0459(17) Uani 1 1 d . . .
H20 H 0.6605 0.0773 0.7829 0.055 Uiso 1 1 calc R . .
C21 C 0.6159(7) 0.1082(3) 0.5914(7) 0.0490(18) Uani 1 1 d . . .
H21 H 0.6989 0.1280 0.6116 0.059 Uiso 1 1 calc R . .
C25 C 0.3114(7) 0.1117(3) 0.1956(6) 0.0437(16) Uani 1 1 d . . .
H25 H 0.2421 0.1124 0.1071 0.052 Uiso 1 1 calc R . .
C5 C -0.2478(7) 0.2555(3) 0.2068(7) 0.0436(17) Uani 1 1 d . . .
H5A H -0.3355 0.2713 0.1647 0.052 Uiso 1 1 calc R . .
C22 C 0.5147(7) 0.1115(3) 0.4524(7) 0.0413(16) Uani 1 1 d . . .
C16 C 0.3266(8) -0.0207(3) 0.7343(7) 0.0491(18) Uani 1 1 d . . .
H16 H 0.3080 -0.0430 0.8022 0.059 Uiso 1 1 calc R . .
C24 C 0.4263(7) 0.1465(3) 0.2183(7) 0.0505(18) Uani 1 1 d . . .
H24 H 0.4333 0.1700 0.1462 0.061 Uiso 1 1 calc R . .
C23 C 0.5286(7) 0.1459(3) 0.3469(7) 0.0487(18) Uani 1 1 d . . .
H23 H 0.6071 0.1686 0.3635 0.058 Uiso 1 1 calc R . .


_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
O7 C12 1.267(7) . ?
O7 Mn1 2.064(4) 3_556 ?
C12 O8 1.230(7) . ?
C12 C11 1.498(9) . ?
Mn1 O7 2.064(4) 3_556 ?
Mn1 O1 2.060(4) . ?
Mn1 O3 2.120(4) . ?
Mn1 N1 2.240(5) . ?
Mn1 N2 2.268(5) . ?
O1 C1 1.252(7) . ?
O6 C8 1.400(7) . ?
O6 C9 1.379(7) . ?
O3 H3A 0.8844 . ?
O3 H3B 0.8833 . ?
O2 C1 1.241(7) . ?
N1 C19 1.335(8) . ?
N1 C15 1.333(8) . ?
N2 C26 1.364(7) . ?
N2 C25 1.308(8) . ?
O4 C4 1.189(7) . ?
N3 C13 1.318(8) . ?
N3 C14 1.332(7) . ?
C8 C2 1.382(8) . ?
C8 C7 1.363(9) . ?
C1 C2 1.497(8) . ?
O5 H5 0.8200 . ?
O5 C4 1.315(7) . ?
C3 C2 1.400(8) . ?
C3 C4 1.496(8) . ?
C3 C5 1.371(9) . ?
C13 H13 0.9300 . ?
C13 C11 1.381(8) . ?
C14 H14 0.9300 . ?
C14 C9 1.376(8) . ?
C9 C10 1.366(8) . ?
C26 C19 1.419(8) . ?
C26 C22 1.401(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(8) . ?
C19 C18 1.398(8) . ?
C18 C17 1.393(10) . ?
C18 C20 1.428(10) . ?
C17 H17 0.9300 . ?
C17 C16 1.341(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.367(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.386(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.331(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.429(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.385(10) . ?
C5 H5A 0.9300 . ?
C22 C23 1.376(9) . ?
C16 H16 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.358(9) . ?
C23 H23 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
C12 O7 Mn1 122.9(4) . 3_556 ?
O7 C12 C11 116.7(5) . . ?
O8 C12 O7 126.3(6) . . ?
O8 C12 C11 116.9(6) . . ?
O7 Mn1 O3 93.78(18) 3_556 . ?
O7 Mn1 N1 87.16(18) 3_556 . ?
O7 Mn1 N2 155.93(18) 3_556 . ?
O1 Mn1 O7 103.31(19) . 3_556 ?
O1 Mn1 O3 123.86(16) . . ?
O1 Mn1 N1 104.06(17) . . ?
O1 Mn1 N2 95.26(18) . . ?
O3 Mn1 N1 130.18(18) . . ?
O3 Mn1 N2 88.32(17) . . ?
N1 Mn1 N2 73.41(17) . . ?
C1 O1 Mn1 119.8(4) . . ?
C9 O6 C8 114.7(4) . . ?
Mn1 O3 H3A 111.6 . . ?
Mn1 O3 H3B 111.0 . . ?
H3A O3 H3B 102.6 . . ?
C19 N1 Mn1 115.8(4) . . ?
C15 N1 Mn1 125.5(4) . . ?
C15 N1 C19 118.7(5) . . ?
C26 N2 Mn1 114.2(4) . . ?
C25 N2 Mn1 127.3(4) . . ?
C25 N2 C26 118.5(5) . . ?
C13 N3 C14 118.3(5) . . ?
C2 C8 O6 118.8(5) . . ?
C7 C8 O6 118.0(5) . . ?
C7 C8 C2 122.9(6) . . ?
O1 C1 C2 115.7(5) . . ?
O2 C1 O1 125.1(6) . . ?
O2 C1 C2 119.1(5) . . ?
C4 O5 H5 109.5 . . ?
C2 C3 C4 121.5(6) . . ?
C5 C3 C2 120.3(5) . . ?
C5 C3 C4 118.2(5) . . ?
C8 C2 C1 119.4(5) . . ?
C8 C2 C3 116.9(5) . . ?
C3 C2 C1 123.7(5) . . ?
N3 C13 H13 118.1 . . ?
N3 C13 C11 123.7(5) . . ?
C11 C13 H13 118.1 . . ?
N3 C14 H14 119.2 . . ?
N3 C14 C9 121.5(6) . . ?
C9 C14 H14 119.2 . . ?
C14 C9 O6 117.0(5) . . ?
C10 C9 O6 122.8(5) . . ?
C10 C9 C14 120.1(5) . . ?
N2 C26 C19 117.8(5) . . ?
N2 C26 C22 120.8(6) . . ?
C22 C26 C19 121.4(6) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(5) . . ?
C11 C10 H10 120.7 . . ?
O4 C4 O5 125.0(5) . . ?
O4 C4 C3 123.8(5) . . ?
O5 C4 C3 111.2(6) . . ?
C13 C11 C12 120.7(5) . . ?
C10 C11 C12 121.5(5) . . ?
C10 C11 C13 117.7(6) . . ?
N1 C19 C26 118.6(5) . . ?
N1 C19 C18 122.2(6) . . ?
C18 C19 C26 119.2(6) . . ?
C19 C18 C20 118.4(6) . . ?
C17 C18 C19 117.2(6) . . ?
C17 C18 C20 124.3(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.9(6) . . ?
C6 C7 H7 120.1 . . ?
C7 C6 H6 120.6 . . ?
C7 C6 C5 118.9(6) . . ?
C5 C6 H6 120.6 . . ?
N1 C15 H15 118.9 . . ?
N1 C15 C16 122.3(6) . . ?
C16 C15 H15 118.9 . . ?
C18 C20 H20 119.0 . . ?
C21 C20 C18 122.0(6) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(7) . . ?
C22 C21 H21 119.3 . . ?
N2 C25 H25 118.4 . . ?
N2 C25 C24 123.2(6) . . ?
C24 C25 H25 118.4 . . ?
C3 C5 C6 121.2(6) . . ?
C3 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C26 C22 C21 117.5(6) . . ?
C23 C22 C26 118.9(6) . . ?
C23 C22 C21 123.5(6) . . ?
C17 C16 C15 119.3(6) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.2(7) . . ?
C23 C24 H24 120.4 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(6) . . ?
C24 C23 H23 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 C12 C11 C13 -179.7(6) . . . . ?
O7 C12 C11 C10 -2.3(9) . . . . ?
O7 Mn1 O1 C1 -139.9(4) 3_556 . . . ?
O7 Mn1 N1 C19 161.8(4) 3_556 . . . ?
O7 Mn1 N1 C15 -16.0(5) 3_556 . . . ?
O7 Mn1 N2 C26 -34.4(7) 3_556 . . . ?
O7 Mn1 N2 C25 146.4(5) 3_556 . . . ?
Mn1 O7 C12 O8 -12.9(9) 3_556 . . . ?
Mn1 O7 C12 C11 163.8(4) 3_556 . . . ?
Mn1 O1 C1 O2 25.1(8) . . . . ?
Mn1 O1 C1 C2 -151.1(4) . . . . ?
Mn1 N1 C19 C26 4.0(7) . . . . ?
Mn1 N1 C19 C18 -178.5(5) . . . . ?
Mn1 N1 C15 C16 177.5(5) . . . . ?
Mn1 N2 C26 C19 -2.3(7) . . . . ?
Mn1 N2 C26 C22 176.7(4) . . . . ?
Mn1 N2 C25 C24 -178.4(5) . . . . ?
O1 Mn1 N1 C19 -95.2(4) . . . . ?
O1 Mn1 N1 C15 87.0(5) . . . . ?
O1 Mn1 N2 C26 106.2(4) . . . . ?
O1 Mn1 N2 C25 -73.0(5) . . . . ?
O1 C1 C2 C8 66.4(7) . . . . ?
O1 C1 C2 C3 -112.3(6) . . . . ?
O6 C8 C2 C1 7.3(8) . . . . ?
O6 C8 C2 C3 -173.9(5) . . . . ?
O6 C8 C7 C6 176.2(6) . . . . ?
O6 C9 C10 C11 173.3(5) . . . . ?
O3 Mn1 O1 C1 -35.9(5) . . . . ?
O3 Mn1 N1 C19 69.3(5) . . . . ?
O3 Mn1 N1 C15 -108.5(5) . . . . ?
O3 Mn1 N2 C26 -129.9(4) . . . . ?
O3 Mn1 N2 C25 50.9(5) . . . . ?
O2 C1 C2 C8 -110.1(6) . . . . ?
O2 C1 C2 C3 71.2(8) . . . . ?
N1 Mn1 O1 C1 129.8(4) . . . . ?
N1 Mn1 N2 C26 3.1(4) . . . . ?
N1 Mn1 N2 C25 -176.1(6) . . . . ?
N1 C19 C18 C17 1.5(9) . . . . ?
N1 C19 C18 C20 179.1(6) . . . . ?
N1 C15 C16 C17 0.0(10) . . . . ?
N2 Mn1 O1 C1 55.6(4) . . . . ?
N2 Mn1 N1 C19 -3.8(4) . . . . ?
N2 Mn1 N1 C15 178.4(5) . . . . ?
N2 C26 C19 N1 -1.1(8) . . . . ?
N2 C26 C19 C18 -178.7(5) . . . . ?
N2 C26 C22 C21 -177.8(6) . . . . ?
N2 C26 C22 C23 3.2(9) . . . . ?
N2 C25 C24 C23 0.1(11) . . . . ?
N3 C13 C11 C12 175.5(6) . . . . ?
N3 C13 C11 C10 -1.9(10) . . . . ?
N3 C14 C9 O6 -175.9(5) . . . . ?
N3 C14 C9 C10 0.2(10) . . . . ?
C8 O6 C9 C14 -135.7(6) . . . . ?
C8 O6 C9 C10 48.3(8) . . . . ?
C8 C7 C6 C5 -3.4(11) . . . . ?
O8 C12 C11 C13 -2.7(9) . . . . ?
O8 C12 C11 C10 174.7(6) . . . . ?
C2 C8 C7 C6 2.7(10) . . . . ?
C2 C3 C4 O4 28.8(9) . . . . ?
C2 C3 C4 O5 -152.5(6) . . . . ?
C2 C3 C5 C6 0.2(10) . . . . ?
C13 N3 C14 C9 1.3(9) . . . . ?
C14 N3 C13 C11 -0.4(10) . . . . ?
C14 C9 C10 C11 -2.6(9) . . . . ?
C9 O6 C8 C2 -116.3(6) . . . . ?
C9 O6 C8 C7 69.8(7) . . . . ?
C9 C10 C11 C12 -174.1(6) . . . . ?
C9 C10 C11 C13 3.3(9) . . . . ?
C26 N2 C25 C24 2.4(10) . . . . ?
C26 C19 C18 C17 179.0(6) . . . . ?
C26 C19 C18 C20 -3.4(9) . . . . ?
C26 C22 C23 C24 -0.6(10) . . . . ?
C4 C3 C2 C8 179.9(5) . . . . ?
C4 C3 C2 C1 -1.3(9) . . . . ?
C4 C3 C5 C6 179.3(6) . . . . ?
C19 N1 C15 C16 -0.3(9) . . . . ?
C19 C26 C22 C21 1.0(9) . . . . ?
C19 C26 C22 C23 -178.0(6) . . . . ?
C19 C18 C17 C16 -1.8(10) . . . . ?
C19 C18 C20 C21 1.0(10) . . . . ?
C18 C17 C16 C15 1.1(11) . . . . ?
C18 C20 C21 C22 2.5(11) . . . . ?
C17 C18 C20 C21 178.4(7) . . . . ?
C7 C8 C2 C1 -179.2(6) . . . . ?
C7 C8 C2 C3 -0.4(9) . . . . ?
C7 C6 C5 C3 2.0(11) . . . . ?
C15 N1 C19 C26 -178.0(5) . . . . ?
C15 N1 C19 C18 -0.5(9) . . . . ?
C20 C18 C17 C16 -179.2(7) . . . . ?
C20 C21 C22 C26 -3.5(10) . . . . ?
C20 C21 C22 C23 175.5(7) . . . . ?
C21 C22 C23 C24 -179.5(7) . . . . ?
C25 N2 C26 C19 177.0(5) . . . . ?
C25 N2 C26 C22 -4.0(9) . . . . ?
C25 C24 C23 C22 -1.0(11) . . . . ?
C5 C3 C2 C8 -1.0(9) . . . . ?
C5 C3 C2 C1 177.7(6) . . . . ?
C5 C3 C4 O4 -150.3(6) . . . . ?
C5 C3 C4 O5 28.4(8) . . . . ?
C22 C26 C19 N1 179.9(6) . . . . ?
C22 C26 C19 C18 2.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2173896'
loop_
_audit_author_name
_audit_author_address
'Qiang Zhao'
;Nanyang Normal University
China
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Co N2 O16'
_chemical_formula_weight         699.40

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.130(3)
_cell_length_b                   8.482(3)
_cell_length_c                   11.025(4)
_cell_angle_alpha                78.243(6)
_cell_angle_beta                 88.144(6)
_cell_angle_gamma                61.759(6)
_cell_volume                     653.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1357
_cell_measurement_theta_min      5.704
_cell_measurement_theta_max      55.462

_exptl_crystal_description       block
_exptl_crystal_colour            lightred
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             349
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3140
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2254
_reflns_number_gt                1806
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1080P)²+0.2322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2254
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.5000 0.0214(3) Uani 1 2 d S . .
O1 O 0.5912(4) 0.0988(4) 0.3388(3) 0.0290(7) Uani 1 1 d . . .
O3 O 0.3555(4) 0.2163(4) 0.1935(3) 0.0296(7) Uani 1 1 d . . .
O2 O 0.2388(4) 0.0869(4) 0.4036(3) 0.0295(7) Uani 1 1 d . . .
O6 O 0.5211(4) 0.5017(4) 0.2476(3) 0.0280(7) Uani 1 1 d . . .
O4 O 0.7023(5) -0.1058(4) 0.1066(3) 0.0338(8) Uani 1 1 d . . .
O5 O 0.7202(5) -0.0019(4) -0.0938(3) 0.0346(8) Uani 1 1 d . . .
O8 O 1.0489(5) 0.2877(4) 0.6866(3) 0.0365(8) Uani 1 1 d . . .
O7 O 0.9680(5) 0.0887(4) 0.6375(3) 0.0427(9) Uani 1 1 d . . .
N1 N 0.6134(5) 0.7256(4) 0.4629(3) 0.0239(8) Uani 1 1 d . . .
C1 C 0.5149(6) 0.1812(5) 0.2321(4) 0.0232(9) Uani 1 1 d . . .
C11 C 0.8129(6) 0.3997(6) 0.5267(4) 0.0247(9) Uani 1 1 d . . .
C10 C 0.7440(6) 0.3693(5) 0.4258(4) 0.0242(9) Uani 1 1 d . . .
H10A H 0.7865 0.2514 0.4133 0.029 Uiso 1 1 calc R . .
C2 C 0.6263(6) 0.2511(5) 0.1454(4) 0.0214(9) Uani 1 1 d . . .
C3 C 0.7188(6) 0.1730(6) 0.0471(4) 0.0230(9) Uani 1 1 d . . .
C9 C 0.6107(6) 0.5191(6) 0.3449(4) 0.0219(9) Uani 1 1 d . . .
C8 C 0.6349(6) 0.4066(6) 0.1616(4) 0.0239(9) Uani 1 1 d . . .
C14 C 0.5499(6) 0.6926(6) 0.3642(4) 0.0246(9) Uani 1 1 d . . .
H14A H 0.4611 0.7916 0.3070 0.030 Uiso 1 1 calc R . .
C4 C 0.7113(6) 0.0088(6) 0.0244(4) 0.0251(9) Uani 1 1 d . . .
C13 C 0.7456(6) 0.5789(6) 0.5417(4) 0.0260(10) Uani 1 1 d . . .
H13A H 0.7943 0.5979 0.6092 0.031 Uiso 1 1 calc R . .
C12 C 0.9498(6) 0.2426(6) 0.6215(4) 0.0280(10) Uani 1 1 d . . .
C5 C 0.8176(6) 0.2431(6) -0.0276(4) 0.0287(10) Uani 1 1 d . . .
H5A H 0.8760 0.1902 -0.0935 0.034 Uiso 1 1 calc R . .
C6 C 0.8314(7) 0.3923(6) -0.0058(4) 0.0334(11) Uani 1 1 d . . .
H6A H 0.9035 0.4355 -0.0540 0.040 Uiso 1 1 calc R . .
C7 C 0.7365(6) 0.4755(6) 0.0886(4) 0.0297(10) Uani 1 1 d . . .
H7A H 0.7411 0.5778 0.1027 0.036 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.075(3) 2_656 ?
Co1 O1 2.075(3) . ?
Co1 O2 2.128(3) 2_656 ?
Co1 O2 2.128(3) . ?
Co1 N1 2.183(3) 2_666 ?
Co1 N1 2.183(3) 1_545 ?
O1 C1 1.249(5) . ?
O3 C1 1.252(5) . ?
O6 C9 1.385(5) . ?
O6 C8 1.398(5) . ?
O4 C4 1.215(5) . ?
O5 C4 1.323(5) . ?
O8 C12 1.324(5) . ?
O7 C12 1.217(5) . ?
N1 C13 1.346(6) . ?
N1 C14 1.351(5) . ?
N1 Co1 2.183(3) 1_565 ?
C1 C2 1.519(6) . ?
C11 C10 1.382(6) . ?
C11 C13 1.396(6) . ?
C11 C12 1.487(6) . ?
C10 C9 1.372(6) . ?
C10 H10A 0.9300 . ?
C2 C3 1.395(6) . ?
C2 C8 1.400(6) . ?
C3 C5 1.374(6) . ?
C3 C4 1.493(6) . ?
C9 C14 1.374(6) . ?
C8 C7 1.376(6) . ?
C14 H14A 0.9300 . ?
C13 H13A 0.9300 . ?
C5 C6 1.390(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.381(7) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 2_656 . ?
O1 Co1 O2 90.05(12) 2_656 2_656 ?
O1 Co1 O2 89.95(12) . 2_656 ?
O1 Co1 O2 89.95(12) 2_656 . ?
O1 Co1 O2 90.05(12) . . ?
O2 Co1 O2 180.0 2_656 . ?
O1 Co1 N1 93.55(13) 2_656 2_666 ?
O1 Co1 N1 86.45(13) . 2_666 ?
O2 Co1 N1 91.71(12) 2_656 2_666 ?
O2 Co1 N1 88.29(12) . 2_666 ?
O1 Co1 N1 86.45(13) 2_656 1_545 ?
O1 Co1 N1 93.55(13) . 1_545 ?
O2 Co1 N1 88.29(12) 2_656 1_545 ?
O2 Co1 N1 91.71(12) . 1_545 ?
N1 Co1 N1 180.000(1) 2_666 1_545 ?
C1 O1 Co1 133.1(3) . . ?
C9 O6 C8 116.7(3) . . ?
C13 N1 C14 116.7(4) . . ?
C13 N1 Co1 120.9(3) . 1_565 ?
C14 N1 Co1 122.4(3) . 1_565 ?
O1 C1 O3 126.2(4) . . ?
O1 C1 C2 115.3(4) . . ?
O3 C1 C2 118.5(4) . . ?
C10 C11 C13 119.2(4) . . ?
C10 C11 C12 120.3(4) . . ?
C13 C11 C12 120.4(4) . . ?
C9 C10 C11 117.7(4) . . ?
C9 C10 H10A 121.2 . . ?
C11 C10 H10A 121.2 . . ?
C3 C2 C8 116.8(4) . . ?
C3 C2 C1 124.3(3) . . ?
C8 C2 C1 118.9(4) . . ?
C5 C3 C2 121.2(4) . . ?
C5 C3 C4 119.8(4) . . ?
C2 C3 C4 119.0(4) . . ?
C14 C9 C10 120.5(4) . . ?
C14 C9 O6 117.4(4) . . ?
C10 C9 O6 121.9(4) . . ?
C7 C8 O6 120.1(4) . . ?
C7 C8 C2 122.2(4) . . ?
O6 C8 C2 117.3(4) . . ?
N1 C14 C9 122.9(4) . . ?
N1 C14 H14A 118.6 . . ?
C9 C14 H14A 118.6 . . ?
O4 C4 O5 123.3(4) . . ?
O4 C4 C3 123.4(4) . . ?
O5 C4 C3 113.3(4) . . ?
N1 C13 C11 123.0(4) . . ?
N1 C13 H13A 118.5 . . ?
C11 C13 H13A 118.5 . . ?
O7 C12 O8 123.7(4) . . ?
O7 C12 C11 123.3(4) . . ?
O8 C12 C11 113.0(4) . . ?
C3 C5 C6 120.8(4) . . ?
C3 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 O1 C1 27(100) 2_656 . . . ?
O2 Co1 O1 C1 -177.6(4) 2_656 . . . ?
O2 Co1 O1 C1 2.4(4) . . . . ?
N1 Co1 O1 C1 -85.9(4) 2_666 . . . ?
N1 Co1 O1 C1 94.1(4) 1_545 . . . ?
Co1 O1 C1 O3 -4.8(7) . . . . ?
Co1 O1 C1 C2 172.2(2) . . . . ?
C13 C11 C10 C9 -0.2(6) . . . . ?
C12 C11 C10 C9 176.7(4) . . . . ?
O1 C1 C2 C3 106.3(5) . . . . ?
O3 C1 C2 C3 -76.4(5) . . . . ?
O1 C1 C2 C8 -75.2(5) . . . . ?
O3 C1 C2 C8 102.0(4) . . . . ?
C8 C2 C3 C5 1.7(6) . . . . ?
C1 C2 C3 C5 -179.8(4) . . . . ?
C8 C2 C3 C4 -179.0(4) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C11 C10 C9 C14 0.3(6) . . . . ?
C11 C10 C9 O6 -174.0(4) . . . . ?
C8 O6 C9 C14 126.9(4) . . . . ?
C8 O6 C9 C10 -58.5(5) . . . . ?
C9 O6 C8 C7 -64.8(5) . . . . ?
C9 O6 C8 C2 121.2(4) . . . . ?
C3 C2 C8 C7 -3.0(6) . . . . ?
C1 C2 C8 C7 178.5(4) . . . . ?
C3 C2 C8 O6 170.9(3) . . . . ?
C1 C2 C8 O6 -7.6(5) . . . . ?
C13 N1 C14 C9 1.8(6) . . . . ?
Co1 N1 C14 C9 -175.2(3) 1_565 . . . ?
C10 C9 C14 N1 -1.1(7) . . . . ?
O6 C9 C14 N1 173.5(4) . . . . ?
C5 C3 C4 O4 147.4(4) . . . . ?
C2 C3 C4 O4 -31.9(6) . . . . ?
C5 C3 C4 O5 -31.0(6) . . . . ?
C2 C3 C4 O5 149.7(4) . . . . ?
C14 N1 C13 C11 -1.7(6) . . . . ?
Co1 N1 C13 C11 175.4(3) 1_565 . . . ?
C10 C11 C13 N1 0.9(7) . . . . ?
C12 C11 C13 N1 -175.9(4) . . . . ?
C10 C11 C12 O7 -21.6(7) . . . . ?
C13 C11 C12 O7 155.2(4) . . . . ?
C10 C11 C12 O8 158.5(4) . . . . ?
C13 C11 C12 O8 -24.6(6) . . . . ?
C2 C3 C5 C6 1.3(7) . . . . ?
C4 C3 C5 C6 -178.0(4) . . . . ?
C3 C5 C6 C7 -3.2(7) . . . . ?
O6 C8 C7 C6 -172.6(4) . . . . ?
C2 C8 C7 C6 1.2(7) . . . . ?
C5 C6 C7 C8 2.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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 2173897'
loop_
_audit_author_name
_audit_author_address
'Qiang Zhao'
;Nanyang Normal University
China
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 Co N3 O9'
_chemical_formula_weight         576.33

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.890(10)
_cell_length_b                   12.450(16)
_cell_length_c                   14.00(2)
_cell_angle_alpha                103.26(3)
_cell_angle_beta                 106.01(2)
_cell_angle_gamma                103.516(19)
_cell_volume                     1220(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1113
_cell_measurement_theta_min      6.248
_cell_measurement_theta_max      46.568

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5783
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1363
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4222
_reflns_number_gt                2565
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1189P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4222
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2175
_refine_ls_wR_factor_gt          0.1702
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 1.0290(7) 0.9641(4) 0.7246(4) 0.0555(15) Uani 1 1 d . . .
O8 O 0.3379(8) 0.0452(5) 0.8893(4) 0.0639(17) Uani 1 1 d . . .
O4 O 0.6426(6) 0.7410(4) 0.6716(3) 0.0405(12) Uani 1 1 d . . .
C21 C 0.6504(8) 0.8462(6) 0.6811(5) 0.0343(17) Uani 1 1 d . . .
O7 O 1.0353(8) 1.1341(4) 0.6980(4) 0.0608(16) Uani 1 1 d . . .
C23 C 0.9641(10) 1.0304(6) 0.6731(5) 0.0405(19) Uani 1 1 d . . .
C20 C 0.6466(9) 0.8796(5) 0.5836(5) 0.0305(15) Uani 1 1 d . . .
C22 C 0.7915(9) 0.9660(5) 0.5788(5) 0.0318(16) Uani 1 1 d . . .
C24 C 0.7749(10) 0.9950(6) 0.4877(5) 0.0372(17) Uani 1 1 d . . .
H24A H 0.8711 1.0530 0.4856 0.045 Uiso 1 1 calc R . .
C25 C 0.6160(11) 0.9383(6) 0.3996(5) 0.0414(18) Uani 1 1 d . . .
H25A H 0.6075 0.9560 0.3377 0.050 Uiso 1 1 calc R . .
C26 C 0.4721(10) 0.8563(6) 0.4044(5) 0.0410(18) Uani 1 1 d . . .
H26A H 0.3637 0.8191 0.3464 0.049 Uiso 1 1 calc R . .
C19 C 0.4893(9) 0.8291(5) 0.4966(5) 0.0337(16) Uani 1 1 d . . .
O1 O -0.3291(6) 0.3534(4) 0.2399(3) 0.0412(12) Uani 1 1 d . . .
O2 O -0.3284(5) 0.4876(4) 0.3732(3) 0.0344(11) Uani 1 1 d . . .
C15 C -0.2407(9) 0.4394(5) 0.3226(4) 0.0287(15) Uani 1 1 d . . .
C14 C -0.0356(8) 0.4888(5) 0.3561(4) 0.0268(14) Uani 1 1 d . . .
C16 C 0.0551(9) 0.6036(5) 0.4213(4) 0.0326(16) Uani 1 1 d . . .
H16A H -0.0098 0.6483 0.4489 0.039 Uiso 1 1 calc R . .
Co1 Co 0.40710(12) 0.38458(7) 0.26480(6) 0.0286(3) Uani 1 1 d . . .
O5 O 0.6611(7) 0.9206(4) 0.7593(3) 0.0476(14) Uani 1 1 d . . .
O3 O 0.3310(6) 0.7616(4) 0.5096(3) 0.0390(12) Uani 1 1 d . . .
N1 N 0.4321(7) 0.5068(4) 0.1774(4) 0.0324(13) Uani 1 1 d . . .
N2 N 0.1856(7) 0.2943(4) 0.1175(4) 0.0315(13) Uani 1 1 d . . .
N3 N 0.2527(7) 0.4709(4) 0.3383(4) 0.0296(13) Uani 1 1 d . . .
C18 C 0.3380(9) 0.5825(5) 0.4019(5) 0.0324(16) Uani 1 1 d . . .
H18A H 0.4651 0.6151 0.4178 0.039 Uiso 1 1 calc R . .
C5 C 0.3006(9) 0.4681(6) 0.0789(5) 0.0328(16) Uani 1 1 d . . .
C9 C 0.1699(8) 0.3524(5) 0.0461(5) 0.0286(15) Uani 1 1 d . . .
C17 C 0.2444(8) 0.6489(5) 0.4436(4) 0.0293(16) Uani 1 1 d . . .
C13 C 0.0681(9) 0.4272(5) 0.3172(5) 0.0323(16) Uani 1 1 d . . .
H13A H 0.0071 0.3508 0.2737 0.039 Uiso 1 1 calc R . .
C4 C 0.2872(9) 0.5348(6) 0.0098(5) 0.0392(17) Uani 1 1 d . . .
C7 C 0.0275(11) 0.3770(7) -0.1225(6) 0.051(2) Uani 1 1 d . . .
H7A H -0.0626 0.3475 -0.1891 0.062 Uiso 1 1 calc R . .
C12 C 0.0671(10) 0.1880(6) 0.0895(5) 0.0418(18) Uani 1 1 d . . .
H12A H 0.0773 0.1465 0.1371 0.050 Uiso 1 1 calc R . .
C8 C 0.0346(9) 0.3062(6) -0.0545(5) 0.0378(17) Uani 1 1 d . . .
C1 C 0.5458(10) 0.6141(6) 0.2068(5) 0.0447(19) Uani 1 1 d . . .
H1A H 0.6335 0.6432 0.2742 0.054 Uiso 1 1 calc R . .
C6 C 0.1505(11) 0.4869(7) -0.0915(5) 0.048(2) Uani 1 1 d . . .
H6A H 0.1440 0.5304 -0.1375 0.057 Uiso 1 1 calc R . .
C10 C -0.0871(11) 0.1936(6) -0.0805(5) 0.049(2) Uani 1 1 d . . .
H10A H -0.1775 0.1585 -0.1468 0.059 Uiso 1 1 calc R . .
C11 C -0.0730(11) 0.1363(6) -0.0092(5) 0.050(2) Uani 1 1 d . . .
H11A H -0.1562 0.0625 -0.0256 0.060 Uiso 1 1 calc R . .
C3 C 0.4173(10) 0.6475(7) 0.0460(6) 0.048(2) Uani 1 1 d . . .
H3A H 0.4161 0.6941 0.0027 0.058 Uiso 1 1 calc R . .
C2 C 0.5448(11) 0.6875(6) 0.1448(6) 0.053(2) Uani 1 1 d . . .
H2A H 0.6295 0.7623 0.1705 0.063 Uiso 1 1 calc R . .
O9 O 0.5006(8) 0.1308(4) 0.1069(4) 0.0569(15) 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
O6 C23 1.317(9) . ?
O4 C21 1.271(8) . ?
O4 Co1 1.984(5) 2_666 ?
C21 O5 1.229(7) . ?
C21 C20 1.511(9) . ?
O7 C23 1.204(8) . ?
C23 C22 1.500(9) . ?
C20 C19 1.367(9) . ?
C20 C22 1.403(8) . ?
C22 C24 1.384(9) . ?
C24 C25 1.388(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.367(9) . ?
C25 H25A 0.9300 . ?
C26 C19 1.387(9) . ?
C26 H26A 0.9300 . ?
C19 O3 1.416(7) . ?
O1 C15 1.269(7) . ?
O1 Co1 2.307(5) 1_455 ?
O2 C15 1.270(7) . ?
O2 Co1 2.101(4) 1_455 ?
C15 C14 1.483(8) . ?
C14 C13 1.379(9) . ?
C14 C16 1.397(8) . ?
C16 C17 1.383(9) . ?
C16 H16A 0.9300 . ?
Co1 O4 1.984(5) 2_666 ?
Co1 O2 2.101(4) 1_655 ?
Co1 N3 2.120(5) . ?
Co1 N2 2.145(5) . ?
Co1 N1 2.167(6) . ?
Co1 O1 2.306(5) 1_655 ?
O3 C17 1.378(7) . ?
N1 C1 1.320(8) . ?
N1 C5 1.373(8) . ?
N2 C12 1.327(8) . ?
N2 C9 1.357(8) . ?
N3 C13 1.351(8) . ?
N3 C18 1.357(8) . ?
C18 C17 1.368(9) . ?
C18 H18A 0.9300 . ?
C5 C4 1.411(10) . ?
C5 C9 1.446(8) . ?
C9 C8 1.402(9) . ?
C13 H13A 0.9300 . ?
C4 C3 1.412(9) . ?
C4 C6 1.413(10) . ?
C7 C6 1.370(10) . ?
C7 C8 1.438(10) . ?
C7 H7A 0.9300 . ?
C12 C11 1.401(9) . ?
C12 H12A 0.9300 . ?
C8 C10 1.401(9) . ?
C1 C2 1.398(11) . ?
C1 H1A 0.9300 . ?
C6 H6A 0.9300 . ?
C10 C11 1.350(11) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C3 C2 1.362(10) . ?
C3 H3A 0.9300 . ?
C2 H2A 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
C21 O4 Co1 143.7(4) . 2_666 ?
O5 C21 O4 127.3(6) . . ?
O5 C21 C20 118.6(6) . . ?
O4 C21 C20 114.2(5) . . ?
O7 C23 O6 123.7(7) . . ?
O7 C23 C22 121.9(7) . . ?
O6 C23 C22 114.4(6) . . ?
C19 C20 C22 117.4(6) . . ?
C19 C20 C21 118.9(5) . . ?
C22 C20 C21 123.6(5) . . ?
C24 C22 C20 120.3(6) . . ?
C24 C22 C23 119.1(6) . . ?
C20 C22 C23 120.6(6) . . ?
C22 C24 C25 120.6(6) . . ?
C22 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C25 C26 C19 119.4(6) . . ?
C25 C26 H26A 120.3 . . ?
C19 C26 H26A 120.3 . . ?
C20 C19 C26 122.8(6) . . ?
C20 C19 O3 116.5(6) . . ?
C26 C19 O3 119.9(6) . . ?
C15 O1 Co1 85.4(4) . 1_455 ?
C15 O2 Co1 94.7(3) . 1_455 ?
O1 C15 O2 120.1(6) . . ?
O1 C15 C14 119.9(6) . . ?
O2 C15 C14 119.8(5) . . ?
C13 C14 C16 118.2(6) . . ?
C13 C14 C15 121.4(5) . . ?
C16 C14 C15 120.1(6) . . ?
C17 C16 C14 118.1(6) . . ?
C17 C16 H16A 121.0 . . ?
C14 C16 H16A 121.0 . . ?
O4 Co1 O2 99.1(2) 2_666 1_655 ?
O4 Co1 N3 91.0(2) 2_666 . ?
O2 Co1 N3 96.7(2) 1_655 . ?
O4 Co1 N2 95.9(2) 2_666 . ?
O2 Co1 N2 159.86(18) 1_655 . ?
N3 Co1 N2 96.4(2) . . ?
O4 Co1 N1 172.63(18) 2_666 . ?
O2 Co1 N1 88.0(2) 1_655 . ?
N3 Co1 N1 90.0(2) . . ?
N2 Co1 N1 76.7(2) . . ?
O4 Co1 O1 94.85(19) 2_666 1_655 ?
O2 Co1 O1 59.66(18) 1_655 1_655 ?
N3 Co1 O1 156.24(16) . 1_655 ?
N2 Co1 O1 105.85(19) . 1_655 ?
N1 Co1 O1 87.07(19) . 1_655 ?
C17 O3 C19 118.0(5) . . ?
C1 N1 C5 115.9(6) . . ?
C1 N1 Co1 129.9(5) . . ?
C5 N1 Co1 114.0(4) . . ?
C12 N2 C9 117.8(5) . . ?
C12 N2 Co1 126.5(5) . . ?
C9 N2 Co1 115.6(4) . . ?
C13 N3 C18 116.7(6) . . ?
C13 N3 Co1 124.3(4) . . ?
C18 N3 Co1 118.6(4) . . ?
N3 C18 C17 122.6(6) . . ?
N3 C18 H18A 118.7 . . ?
C17 C18 H18A 118.7 . . ?
N1 C5 C4 123.6(6) . . ?
N1 C5 C9 117.0(6) . . ?
C4 C5 C9 119.4(6) . . ?
N2 C9 C8 123.4(5) . . ?
N2 C9 C5 116.6(5) . . ?
C8 C9 C5 120.1(6) . . ?
C18 C17 O3 122.8(5) . . ?
C18 C17 C16 120.4(6) . . ?
O3 C17 C16 116.9(6) . . ?
N3 C13 C14 124.1(6) . . ?
N3 C13 H13A 118.0 . . ?
C14 C13 H13A 118.0 . . ?
C5 C4 C3 117.0(6) . . ?
C5 C4 C6 119.9(6) . . ?
C3 C4 C6 123.1(7) . . ?
C6 C7 C8 121.5(7) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
N2 C12 C11 122.2(7) . . ?
N2 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C10 C8 C9 116.8(6) . . ?
C10 C8 C7 124.6(6) . . ?
C9 C8 C7 118.6(6) . . ?
N1 C1 C2 125.2(7) . . ?
N1 C1 H1A 117.4 . . ?
C2 C1 H1A 117.4 . . ?
C7 C6 C4 120.6(7) . . ?
C7 C6 H6A 119.7 . . ?
C4 C6 H6A 119.7 . . ?
C11 C10 C8 119.9(6) . . ?
C11 C10 H10A 120.0 . . ?
C8 C10 H10A 120.0 . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C2 C3 C4 119.6(7) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O4 C21 O5 16.7(12) 2_666 . . . ?
Co1 O4 C21 C20 -163.6(5) 2_666 . . . ?
O5 C21 C20 C19 -114.3(7) . . . . ?
O4 C21 C20 C19 65.9(8) . . . . ?
O5 C21 C20 C22 61.2(9) . . . . ?
O4 C21 C20 C22 -118.5(7) . . . . ?
C19 C20 C22 C24 -1.9(10) . . . . ?
C21 C20 C22 C24 -177.5(6) . . . . ?
C19 C20 C22 C23 176.5(6) . . . . ?
C21 C20 C22 C23 0.9(10) . . . . ?
O7 C23 C22 C24 41.5(10) . . . . ?
O6 C23 C22 C24 -138.4(7) . . . . ?
O7 C23 C22 C20 -136.9(7) . . . . ?
O6 C23 C22 C20 43.3(9) . . . . ?
C20 C22 C24 C25 -0.8(10) . . . . ?
C23 C22 C24 C25 -179.1(6) . . . . ?
C22 C24 C25 C26 2.5(11) . . . . ?
C24 C25 C26 C19 -1.6(11) . . . . ?
C22 C20 C19 C26 2.8(10) . . . . ?
C21 C20 C19 C26 178.6(7) . . . . ?
C22 C20 C19 O3 -166.6(6) . . . . ?
C21 C20 C19 O3 9.2(9) . . . . ?
C25 C26 C19 C20 -1.1(11) . . . . ?
C25 C26 C19 O3 168.0(6) . . . . ?
Co1 O1 C15 O2 3.7(6) 1_455 . . . ?
Co1 O1 C15 C14 -172.1(5) 1_455 . . . ?
Co1 O2 C15 O1 -4.0(6) 1_455 . . . ?
Co1 O2 C15 C14 171.7(5) 1_455 . . . ?
O1 C15 C14 C13 -17.4(9) . . . . ?
O2 C15 C14 C13 166.9(6) . . . . ?
O1 C15 C14 C16 157.0(6) . . . . ?
O2 C15 C14 C16 -18.8(9) . . . . ?
C13 C14 C16 C17 -0.3(9) . . . . ?
C15 C14 C16 C17 -174.9(6) . . . . ?
C20 C19 O3 C17 -126.4(6) . . . . ?
C26 C19 O3 C17 63.8(9) . . . . ?
O4 Co1 N1 C1 177.8(14) 2_666 . . . ?
O2 Co1 N1 C1 -17.2(6) 1_655 . . . ?
N3 Co1 N1 C1 79.5(6) . . . . ?
N2 Co1 N1 C1 176.1(6) . . . . ?
O1 Co1 N1 C1 -76.9(6) 1_655 . . . ?
O4 Co1 N1 C5 2.5(18) 2_666 . . . ?
O2 Co1 N1 C5 167.6(4) 1_655 . . . ?
N3 Co1 N1 C5 -95.7(5) . . . . ?
N2 Co1 N1 C5 0.8(4) . . . . ?
O1 Co1 N1 C5 107.9(4) 1_655 . . . ?
O4 Co1 N2 C12 -0.8(6) 2_666 . . . ?
O2 Co1 N2 C12 137.3(6) 1_655 . . . ?
N3 Co1 N2 C12 -92.5(6) . . . . ?
N1 Co1 N2 C12 179.0(6) . . . . ?
O1 Co1 N2 C12 96.0(6) 1_655 . . . ?
O4 Co1 N2 C9 -179.5(4) 2_666 . . . ?
O2 Co1 N2 C9 -41.4(8) 1_655 . . . ?
N3 Co1 N2 C9 88.8(5) . . . . ?
N1 Co1 N2 C9 0.3(4) . . . . ?
O1 Co1 N2 C9 -82.7(5) 1_655 . . . ?
O4 Co1 N3 C13 -65.0(5) 2_666 . . . ?
O2 Co1 N3 C13 -164.3(5) 1_655 . . . ?
N2 Co1 N3 C13 31.1(5) . . . . ?
N1 Co1 N3 C13 107.7(5) . . . . ?
O1 Co1 N3 C13 -169.5(5) 1_655 . . . ?
O4 Co1 N3 C18 122.8(5) 2_666 . . . ?
O2 Co1 N3 C18 23.5(5) 1_655 . . . ?
N2 Co1 N3 C18 -141.1(5) . . . . ?
N1 Co1 N3 C18 -64.5(5) . . . . ?
O1 Co1 N3 C18 18.3(8) 1_655 . . . ?
C13 N3 C18 C17 0.1(9) . . . . ?
Co1 N3 C18 C17 172.9(5) . . . . ?
C1 N1 C5 C4 2.0(9) . . . . ?
Co1 N1 C5 C4 177.9(5) . . . . ?
C1 N1 C5 C9 -177.8(6) . . . . ?
Co1 N1 C5 C9 -1.9(7) . . . . ?
C12 N2 C9 C8 0.5(9) . . . . ?
Co1 N2 C9 C8 179.3(5) . . . . ?
C12 N2 C9 C5 179.8(6) . . . . ?
Co1 N2 C9 C5 -1.4(7) . . . . ?
N1 C5 C9 N2 2.2(8) . . . . ?
C4 C5 C9 N2 -177.6(6) . . . . ?
N1 C5 C9 C8 -178.5(6) . . . . ?
C4 C5 C9 C8 1.7(9) . . . . ?
N3 C18 C17 O3 178.9(6) . . . . ?
N3 C18 C17 C16 -0.3(10) . . . . ?
C19 O3 C17 C18 30.5(9) . . . . ?
C19 O3 C17 C16 -150.3(6) . . . . ?
C14 C16 C17 C18 0.4(10) . . . . ?
C14 C16 C17 O3 -178.9(6) . . . . ?
C18 N3 C13 C14 0.1(9) . . . . ?
Co1 N3 C13 C14 -172.3(5) . . . . ?
C16 C14 C13 N3 0.1(10) . . . . ?
C15 C14 C13 N3 174.5(6) . . . . ?
N1 C5 C4 C3 -0.3(10) . . . . ?
C9 C5 C4 C3 179.5(6) . . . . ?
N1 C5 C4 C6 178.3(6) . . . . ?
C9 C5 C4 C6 -1.9(10) . . . . ?
C9 N2 C12 C11 -1.1(10) . . . . ?
Co1 N2 C12 C11 -179.7(5) . . . . ?
N2 C9 C8 C10 -0.7(10) . . . . ?
C5 C9 C8 C10 -179.9(6) . . . . ?
N2 C9 C8 C7 178.2(6) . . . . ?
C5 C9 C8 C7 -1.1(10) . . . . ?
C6 C7 C8 C10 179.5(7) . . . . ?
C6 C7 C8 C9 0.7(11) . . . . ?
C5 N1 C1 C2 -2.0(11) . . . . ?
Co1 N1 C1 C2 -177.2(6) . . . . ?
C8 C7 C6 C4 -1.0(12) . . . . ?
C5 C4 C6 C7 1.6(11) . . . . ?
C3 C4 C6 C7 -180.0(7) . . . . ?
C9 C8 C10 C11 1.4(11) . . . . ?
C7 C8 C10 C11 -177.4(8) . . . . ?
C8 C10 C11 C12 -2.0(12) . . . . ?
N2 C12 C11 C10 1.9(12) . . . . ?
C5 C4 C3 C2 -1.6(11) . . . . ?
C6 C4 C3 C2 179.9(7) . . . . ?
C4 C3 C2 C1 1.6(12) . . . . ?
N1 C1 C2 C3 0.3(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.567
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.159
