# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2240924'
loop_
_audit_author_name
_audit_author_address
gengjun
;BoHai
China
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H23 N4 O8 Zn, H4 O2'
_chemical_formula_sum            'C35 H27 N4 O10 Zn'
_chemical_formula_weight         728.97
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.0472(8)
_cell_length_b                   16.5358(13)
_cell_length_c                   10.2478(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.133(2)
_cell_angle_gamma                90
_cell_volume                     1553.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1325
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2512
_reflns_number_total             3997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+0.5547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5) O8(0.5) C22(0.5) H9A(0.5) H9B(0.5) H0AA(0.5) H0AB(0.5)
3.a Free rotating group:
 O9(H9A,H9B), O0AA(H0AA,H0AB)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C6(H6), C7(H7), C8(H8), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58041(6) 0.250000 0.30347(6) 0.02940(17) Uani 1 2 d S T P . .
O1 O 0.4521(3) 0.250000 1.0962(3) 0.0366(8) Uani 1 2 d S T P . .
O2 O 0.4435(3) 0.250000 0.3960(3) 0.0395(8) Uani 1 2 d S T P . .
O3 O 0.6530(4) 0.250000 0.5873(4) 0.0441(9) Uani 1 2 d S T P . .
O4 O 0.6601(4) 0.250000 1.0708(4) 0.0421(9) Uani 1 2 d S T P . .
N1 N 0.6836(3) 0.36056(15) 0.3420(3) 0.0334(6) Uani 1 1 d . . . . .
O5 O 1.0124(3) 0.59396(15) 0.2852(3) 0.0612(9) Uani 1 1 d . . . . .
C1 C 0.4388(5) 0.250000 0.8617(5) 0.0279(10) Uani 1 2 d S T P . .
N2 N 0.9716(3) 0.45913(17) 0.2742(4) 0.0536(10) Uani 1 1 d . . . . .
H2 H 1.003380 0.413996 0.256467 0.064 Uiso 1 1 calc R U . . .
C2 C 0.5100(5) 0.250000 0.7702(5) 0.0269(10) Uani 1 2 d S T P . .
H2A H 0.611406 0.250000 0.809172 0.032 Uiso 1 2 calc R U P . .
C3 C 0.5247(5) 0.250000 1.0200(5) 0.0294(10) Uani 1 2 d S T P . .
C4 C 0.4346(5) 0.250000 0.6231(5) 0.0237(9) Uani 1 2 d S T P . .
C5 C 0.5183(5) 0.250000 0.5304(5) 0.0295(10) Uani 1 2 d S T P . .
C6 C 0.2884(5) 0.250000 0.8031(5) 0.0337(11) Uani 1 2 d S T P . .
H6 H 0.239215 0.250000 0.862812 0.040 Uiso 1 2 calc R U P . .
C7 C 0.2102(5) 0.250000 0.6568(5) 0.0352(11) Uani 1 2 d S T P . .
H7 H 0.108785 0.250000 0.618679 0.042 Uiso 1 2 calc R U P . .
C8 C 0.7951(4) 0.37682(19) 0.3069(4) 0.0361(8) Uani 1 1 d . . . . .
H8 H 0.833202 0.334662 0.272723 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2823(5) 0.250000 0.5654(5) 0.0292(10) Uani 1 2 d S T P . .
C10 C 0.8575(4) 0.4527(2) 0.3185(4) 0.0413(9) Uani 1 1 d . . . . .
C11 C 1.4497(4) 0.4745(2) 0.0013(4) 0.0448(10) Uani 1 1 d . . . . .
H11 H 1.443060 0.425003 -0.043906 0.054 Uiso 1 1 calc R U . . .
C12 C 1.0396(4) 0.5264(2) 0.2552(4) 0.0464(10) Uani 1 1 d . . . . .
C13 C 1.1466(4) 0.5105(2) 0.1910(4) 0.0434(9) Uani 1 1 d . . . . .
C14 C 1.3478(4) 0.4884(2) 0.0683(4) 0.0407(9) Uani 1 1 d . . . . .
C15 C 0.6317(4) 0.4213(2) 0.3934(4) 0.0441(9) Uani 1 1 d . . . . .
H15 H 0.555290 0.411139 0.420253 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8016(4) 0.5153(2) 0.3705(5) 0.0529(11) Uani 1 1 d . . . . .
H16 H 0.839771 0.567300 0.379825 0.063 Uiso 1 1 calc R U . . .
C17 C 1.1479(4) 0.4404(2) 0.1193(5) 0.0545(11) Uani 1 1 d . . . . .
H17 H 1.080357 0.399960 0.110564 0.065 Uiso 1 1 calc R U . . .
C18 C 1.2469(4) 0.5705(2) 0.2011(5) 0.0524(11) Uani 1 1 d . . . . .
H18 H 1.248572 0.618338 0.249626 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6872(4) 0.4981(2) 0.4080(5) 0.0537(11) Uani 1 1 d . . . . .
H19 H 0.647621 0.539021 0.443478 0.064 Uiso 1 1 calc R U . . .
C20 C 1.3442(4) 0.5591(2) 0.1390(5) 0.0557(12) Uani 1 1 d . . . . .
H20 H 1.409381 0.600285 0.144819 0.067 Uiso 1 1 calc R U . . .
C21 C 1.2481(4) 0.4288(2) 0.0599(5) 0.0509(11) Uani 1 1 d . . . . .
H21 H 1.248185 0.380418 0.013810 0.061 Uiso 1 1 calc R U . . .
O7 O 0.1822(6) 0.3428(3) 0.3687(6) 0.0554(14) Uani 0.5 1 d . . P . .
O8 O 0.1118(6) 0.2148(4) 0.3314(6) 0.0525(15) Uani 0.5 1 d . . P . .
C22 C 0.1917(8) 0.2735(4) 0.4124(8) 0.0320(19) Uani 0.5 1 d . . P . .
O9 O -0.0653(4) 0.250000 0.0837(4) 0.0709(13) Uani 1 2 d GS T P . .
H9A H -0.050808 0.260173 0.009501 0.106 Uiso 0.5 1 d G U P . .
H9B H -0.144210 0.273686 0.073001 0.106 Uiso 0.5 1 d G U P . .
O0AA O -0.0189(5) 0.250000 -0.1538(5) 0.0610(11) Uani 1 2 d GS T P . .
H0AA H -0.035601 0.286598 -0.216777 0.091 Uiso 0.5 1 d G U P . .
H0AB H -0.039981 0.206068 -0.200949 0.091 Uiso 0.5 1 d G U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.984(3) 1_554 ?
Zn1 O2 1.964(3) . ?
Zn1 N1 2.059(3) 4_565 ?
Zn1 N1 2.059(3) . ?
O1 C3 1.268(5) . ?
O2 C5 1.271(5) . ?
O3 C5 1.235(5) . ?
O4 C3 1.243(5) . ?
N1 C8 1.336(4) . ?
N1 C15 1.336(4) . ?
O5 C12 1.219(4) . ?
C1 C2 1.393(6) . ?
C1 C3 1.493(6) . ?
C1 C6 1.380(6) . ?
N2 H2 0.8600 . ?
N2 C10 1.399(4) . ?
N2 C12 1.361(4) . ?
C2 H2A 0.9300 . ?
C2 C4 1.382(6) . ?
C4 C5 1.505(5) . ?
C4 C9 1.397(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(6) . ?
C7 H7 0.9300 . ?
C7 C9 1.399(6) . ?
C8 H8 0.9300 . ?
C8 C10 1.387(4) . ?
C9 C22 1.507(9) . ?
C9 C22 1.507(9) 4_565 ?
C10 C16 1.383(4) . ?
C11 C11 1.324(6) 3_865 ?
C11 H11 0.9300 . ?
C11 C14 1.465(4) . ?
C12 C13 1.495(5) . ?
C13 C17 1.375(5) . ?
C13 C18 1.389(4) . ?
C14 C20 1.384(5) . ?
C14 C21 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C19 1.371(5) . ?
C16 H16 0.9300 . ?
C16 C19 1.383(5) . ?
C17 H17 0.9300 . ?
C17 C21 1.386(5) . ?
C18 H18 0.9300 . ?
C18 C20 1.380(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
O7 O8 1.154(7) 4_565 ?
O7 C22 1.219(8) . ?
O8 O8 1.165(12) 4_565 ?
O8 C22 1.317(7) . ?
O8 C22 0.909(8) 4_565 ?
C22 C22 0.779(12) 4_565 ?
O9 H9A 0.8477 . ?
O9 H9A 0.85(5) 4_565 ?
O9 H9B 0.85(7) 4_565 ?
O9 H9B 0.8502 . ?
O0AA H0AA 0.8501 . ?
O0AA H0AA 0.85(16) 4_565 ?
O0AA H0AB 0.85(17) 4_565 ?
O0AA H0AB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N1 105.13(9) 1_554 . ?
O1 Zn1 N1 105.13(9) 1_554 4_565 ?
O2 Zn1 O1 103.90(13) . 1_554 ?
O2 Zn1 N1 107.74(8) . 4_565 ?
O2 Zn1 N1 107.74(8) . . ?
N1 Zn1 N1 125.25(15) 4_565 . ?
C3 O1 Zn1 112.0(3) . 1_556 ?
C5 O2 Zn1 107.6(3) . . ?
C8 N1 Zn1 122.6(2) . . ?
C15 N1 Zn1 119.7(2) . . ?
C15 N1 C8 117.4(3) . . ?
C2 C1 C3 120.3(4) . . ?
C6 C1 C2 118.7(4) . . ?
C6 C1 C3 121.1(4) . . ?
C10 N2 H2 115.3 . . ?
C12 N2 H2 115.3 . . ?
C12 N2 C10 129.4(3) . . ?
C1 C2 H2A 119.0 . . ?
C4 C2 C1 122.1(4) . . ?
C4 C2 H2A 119.0 . . ?
O1 C3 C1 116.5(4) . . ?
O4 C3 O1 123.3(4) . . ?
O4 C3 C1 120.2(4) . . ?
C2 C4 C5 119.3(4) . . ?
C2 C4 C9 118.6(4) . . ?
C9 C4 C5 122.1(4) . . ?
O2 C5 C4 116.7(4) . . ?
O3 C5 O2 124.1(4) . . ?
O3 C5 C4 119.3(4) . . ?
C1 C6 H6 119.7 . . ?
C7 C6 C1 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C9 120.5(4) . . ?
C9 C7 H7 119.8 . . ?
N1 C8 H8 118.0 . . ?
N1 C8 C10 124.0(3) . . ?
C10 C8 H8 118.0 . . ?
C4 C9 C7 119.6(4) . . ?
C4 C9 C22 122.1(4) . . ?
C4 C9 C22 122.1(4) . 4_565 ?
C7 C9 C22 116.1(4) . . ?
C7 C9 C22 116.1(4) . 4_565 ?
C22 C9 C22 29.9(5) 4_565 . ?
C8 C10 N2 116.2(3) . . ?
C16 C10 N2 125.7(3) . . ?
C16 C10 C8 118.0(3) . . ?
C11 C11 H11 116.7 3_865 . ?
C11 C11 C14 126.5(4) 3_865 . ?
C14 C11 H11 116.7 . . ?
O5 C12 N2 122.3(3) . . ?
O5 C12 C13 123.3(3) . . ?
N2 C12 C13 114.3(3) . . ?
C17 C13 C12 123.3(3) . . ?
C17 C13 C18 118.5(3) . . ?
C18 C13 C12 118.1(3) . . ?
C20 C14 C11 123.4(3) . . ?
C21 C14 C11 119.2(3) . . ?
C21 C14 C20 117.4(3) . . ?
N1 C15 H15 118.9 . . ?
N1 C15 C19 122.2(3) . . ?
C19 C15 H15 118.9 . . ?
C10 C16 H16 121.0 . . ?
C19 C16 C10 117.9(3) . . ?
C19 C16 H16 121.0 . . ?
C13 C17 H17 119.4 . . ?
C13 C17 C21 121.2(3) . . ?
C21 C17 H17 119.4 . . ?
C13 C18 H18 120.1 . . ?
C20 C18 C13 119.8(3) . . ?
C20 C18 H18 120.1 . . ?
C15 C19 C16 120.5(3) . . ?
C15 C19 H19 119.8 . . ?
C16 C19 H19 119.8 . . ?
C14 C20 H20 118.9 . . ?
C18 C20 C14 122.2(3) . . ?
C18 C20 H20 118.9 . . ?
C14 C21 C17 120.9(3) . . ?
C14 C21 H21 119.6 . . ?
C17 C21 H21 119.6 . . ?
O8 O7 C22 45.0(4) 4_565 . ?
O7 O8 O8 145.6(4) 4_565 4_565 ?
O7 O8 C22 105.5(5) 4_565 . ?
O8 O8 C22 42.4(4) 4_565 . ?
C22 O8 O7 71.3(7) 4_565 4_565 ?
C22 O8 O8 77.7(6) 4_565 4_565 ?
C22 O8 C22 35.3(6) 4_565 . ?
O7 C22 C9 123.3(7) . . ?
O7 C22 O8 121.7(8) . . ?
O8 C22 C9 159.6(8) 4_565 . ?
O8 C22 C9 114.7(5) . . ?
O8 C22 O7 63.7(6) 4_565 . ?
O8 C22 O8 59.9(8) 4_565 . ?
C22 C22 C9 75.0(2) 4_565 . ?
C22 C22 O7 159.9(5) 4_565 . ?
C22 C22 O8 42.4(4) 4_565 . ?
C22 C22 O8 102.3(6) 4_565 4_565 ?
H9A O9 H9A 22.9 . 4_565 ?
H9A O9 H9B 117.9 . 4_565 ?
H9A O9 H9B 106.6 . . ?
H9A O9 H9B 106.6 4_565 4_565 ?
H9B O9 H9A 117.9 . 4_565 ?
H9B O9 H9B 54.9 . 4_565 ?
H0AA O0AA H0AA 90.8 . 4_565 ?
H0AA O0AA H0AB 104.5 4_565 4_565 ?
H0AA O0AA H0AB 14.9 . 4_565 ?
H0AA O0AA H0AB 104.5 . . ?
H0AB O0AA H0AA 14.9 . 4_565 ?
H0AB O0AA H0AB 117.4 . 4_565 ?

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
Zn1 O1 C3 O4 0.000(3) 1_556 . . . ?
Zn1 O1 C3 C1 180.000(2) 1_556 . . . ?
Zn1 O2 C5 O3 0.000(1) . . . . ?
Zn1 O2 C5 C4 180.000(1) . . . . ?
Zn1 N1 C8 C10 173.4(3) . . . . ?
Zn1 N1 C15 C19 -173.6(3) . . . . ?
N1 C8 C10 N2 -178.7(3) . . . . ?
N1 C8 C10 C16 0.5(6) . . . . ?
N1 C15 C19 C16 -0.6(7) . . . . ?
O5 C12 C13 C17 -160.4(4) . . . . ?
O5 C12 C13 C18 17.8(6) . . . . ?
C1 C2 C4 C5 180.000(2) . . . . ?
C1 C2 C4 C9 0.000(2) . . . . ?
C1 C6 C7 C9 0.000(3) . . . . ?
N2 C10 C16 C19 179.3(4) . . . . ?
N2 C12 C13 C17 18.1(6) . . . . ?
N2 C12 C13 C18 -163.8(4) . . . . ?
C2 C1 C3 O1 180.000(2) . . . . ?
C2 C1 C3 O4 0.000(3) . . . . ?
C2 C1 C6 C7 0.000(3) . . . . ?
C2 C4 C5 O2 180.000(2) . . . . ?
C2 C4 C5 O3 0.000(2) . . . . ?
C2 C4 C9 C7 0.000(2) . . . . ?
C2 C4 C9 C22 -162.3(3) . . . 4_565 ?
C2 C4 C9 C22 162.2(3) . . . . ?
C3 C1 C2 C4 180.000(2) . . . . ?
C3 C1 C6 C7 180.000(2) . . . . ?
C4 C9 C22 O7 -71.3(7) . . . . ?
C4 C9 C22 O8 -175(2) . . . 4_565 ?
C4 C9 C22 O8 115.0(5) . . . . ?
C4 C9 C22 C22 99.6(2) . . . 4_565 ?
C5 C4 C9 C7 180.000(2) . . . . ?
C5 C4 C9 C22 -17.8(3) . . . . ?
C5 C4 C9 C22 17.7(3) . . . 4_565 ?
C6 C1 C2 C4 0.000(3) . . . . ?
C6 C1 C3 O1 0.000(3) . . . . ?
C6 C1 C3 O4 180.000(2) . . . . ?
C6 C7 C9 C4 0.000(2) . . . . ?
C6 C7 C9 C22 -163.3(3) . . . . ?
C6 C7 C9 C22 163.3(3) . . . 4_565 ?
C7 C9 C22 O7 91.6(7) . . . . ?
C7 C9 C22 O8 -82.2(6) . . . . ?
C7 C9 C22 O8 -13(2) . . . 4_565 ?
C7 C9 C22 C22 -97.5(2) . . . 4_565 ?
C8 N1 C15 C19 1.2(6) . . . . ?
C8 C10 C16 C19 0.2(6) . . . . ?
C9 C4 C5 O2 0.000(2) . . . . ?
C9 C4 C5 O3 180.000(2) . . . . ?
C10 N2 C12 O5 4.9(7) . . . . ?
C10 N2 C12 C13 -173.5(4) . . . . ?
C10 C16 C19 C15 -0.2(7) . . . . ?
C11 C11 C14 C20 0.3(8) 3_865 . . . ?
C11 C11 C14 C21 179.3(5) 3_865 . . . ?
C11 C14 C20 C18 180.0(4) . . . . ?
C11 C14 C21 C17 -178.6(4) . . . . ?
C12 N2 C10 C8 170.3(4) . . . . ?
C12 N2 C10 C16 -8.9(7) . . . . ?
C12 C13 C17 C21 179.1(4) . . . . ?
C12 C13 C18 C20 -177.8(4) . . . . ?
C13 C17 C21 C14 -1.4(7) . . . . ?
C13 C18 C20 C14 -1.4(7) . . . . ?
C15 N1 C8 C10 -1.2(6) . . . . ?
C17 C13 C18 C20 0.4(7) . . . . ?
C18 C13 C17 C21 0.9(7) . . . . ?
C20 C14 C21 C17 0.5(6) . . . . ?
C21 C14 C20 C18 0.9(7) . . . . ?
O7 O8 C22 C9 -37.2(8) 4_565 . . . ?
O7 O8 C22 O7 148.9(8) 4_565 . . . ?
O7 O8 C22 O8 165.0(4) 4_565 . . 4_565 ?
O7 O8 C22 C22 -15.0(4) 4_565 . . 4_565 ?
O8 O7 C22 C9 -157.8(10) 4_565 . . . ?
O8 O7 C22 O8 15.5(4) 4_565 . . . ?
O8 O7 C22 C22 48.6(13) 4_565 . . 4_565 ?
O8 O8 C22 C9 157.8(9) 4_565 . . . ?
O8 O8 C22 O7 -16.1(4) 4_565 . . . ?
O8 O8 C22 C22 180.003(3) 4_565 . . 4_565 ?
C22 C9 C22 O7 -170.9(6) 4_565 . . . ?
C22 C9 C22 O8 15.3(6) 4_565 . . . ?
C22 C9 C22 O8 85(2) 4_565 . . 4_565 ?
C22 O8 C22 C9 -22.2(9) 4_565 . . . ?
C22 O8 C22 O7 163.9(4) 4_565 . . . ?
C22 O8 C22 O8 179.997(1) 4_565 . . 4_565 ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 2240925'
loop_
_audit_author_name
_audit_author_address
gengjun
;BoHai
China
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H26 Cd2 N4 O14, Cd H12 O6'
_chemical_formula_sum            'C44 H38 Cd3 N4 O20'
_chemical_formula_weight         1279.98
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1601(6)
_cell_length_b                   10.4066(6)
_cell_length_c                   11.9731(7)
_cell_angle_alpha                90.1390(10)
_cell_angle_beta                 104.7720(10)
_cell_angle_gamma                117.6230(10)
_cell_volume                     1073.77(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2617
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      50.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         1.777
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4263
_reflns_number_total             5275
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+0.8227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O2W(H2WA), O1W(H1WA), O3W(H3WA,H3WB)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C9(H9), C10(H10), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.39073(3) 0.12078(2) 0.86007(2) 0.01998(7) Uani 1 1 d . . . . .
Cd2 Cd 0.000000 0.500000 0.000000 0.02513(9) Uani 1 2 d S . P . .
O3 O -0.1570(2) 0.0468(2) 1.1340(2) 0.0244(5) Uani 1 1 d . . . . .
O2 O 0.6561(3) 0.4183(2) 1.1805(2) 0.0265(5) Uani 1 1 d . . . . .
O4 O -0.1342(3) -0.1533(2) 1.1493(2) 0.0294(6) Uani 1 1 d . . . . .
O2W O 0.2123(3) 0.5758(3) 0.1565(3) 0.0335(6) Uani 1 1 d . . . . .
H2WA H 0.270980 0.669778 0.163314 0.050 Uiso 1 1 d R U . . .
O7 O 0.2279(3) 0.5078(3) 0.3761(2) 0.0360(6) Uani 1 1 d . . . . .
O1 O 0.5481(3) 0.3034(3) 1.0001(2) 0.0378(7) Uani 1 1 d . . . . .
O1W O -0.0966(3) 0.6055(3) 0.1025(3) 0.0361(7) Uani 1 1 d . . . . .
H1WA H -0.094525 0.681072 0.072776 0.054 Uiso 1 1 d R U . . .
N1 N 0.3801(3) 0.2166(3) 0.6887(2) 0.0226(6) Uani 1 1 d . . . . .
N2 N 0.2821(3) 0.4928(3) 0.5690(2) 0.0245(6) Uani 1 1 d . . . . .
H2 H 0.289108 0.530798 0.635511 0.029 Uiso 1 1 calc R U . . .
O3W O 0.1479(3) 0.6977(3) -0.0750(3) 0.0394(7) Uani 1 1 d . . . . .
H3WA H 0.246650 0.729370 -0.040703 0.059 Uiso 1 1 d R U . . .
H3WB H 0.134758 0.772099 -0.058260 0.059 Uiso 1 1 d R U . . .
O6 O 0.3812(3) -0.1189(3) 1.1716(3) 0.0503(8) Uani 1 1 d . . . . .
C1 C 0.0908(3) 0.0699(3) 1.1475(3) 0.0185(6) Uani 1 1 d . . . . .
C2 C 0.1840(3) 0.0046(3) 1.1526(3) 0.0188(6) Uani 1 1 d . . . . .
H2A H 0.144944 -0.093934 1.161555 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3340(3) 0.0831(3) 1.1446(3) 0.0175(6) Uani 1 1 d . . . . .
O5 O 0.5574(4) 0.0729(3) 1.1321(4) 0.0843(15) Uani 1 1 d . . . . .
C4 C -0.0761(3) -0.0195(3) 1.1438(3) 0.0197(6) Uani 1 1 d . . . . .
C5 C 0.4300(4) 0.0074(4) 1.1493(3) 0.0234(7) Uani 1 1 d . . . . .
C6 C 0.2322(4) 0.5467(4) 0.4742(3) 0.0247(7) Uani 1 1 d . . . . .
C7 C 0.0714(4) 0.8558(3) 0.5201(3) 0.0223(7) Uani 1 1 d . . . . .
C8 C 0.3239(4) 0.3810(3) 0.5704(3) 0.0222(7) Uani 1 1 d . . . . .
C9 C 0.1549(4) 0.2202(4) 1.1442(3) 0.0249(7) Uani 1 1 d . . . . .
H9 H 0.096983 0.267019 1.147908 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0146(4) 0.9585(4) 0.5377(3) 0.0248(7) Uani 1 1 d . . . . .
H10 H -0.002831 0.966025 0.609402 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3927(3) 0.2315(3) 1.1304(3) 0.0191(6) Uani 1 1 d . . . . .
C12 C 0.1817(4) 0.6567(3) 0.4950(3) 0.0230(7) Uani 1 1 d . . . . .
C13 C 0.3938(4) 0.2183(4) 0.4937(3) 0.0295(8) Uani 1 1 d . . . . .
H13 H 0.412614 0.180139 0.432851 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5446(4) 0.3229(3) 1.1031(3) 0.0219(7) Uani 1 1 d . . . . .
C15 C 0.3504(4) 0.3262(4) 0.4771(3) 0.0284(8) Uani 1 1 d . . . . .
H15 H 0.339327 0.361129 0.405787 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3382(4) 0.3216(4) 0.6738(3) 0.0231(7) Uani 1 1 d . . . . .
H16 H 0.317815 0.356137 0.735555 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4095(4) 0.1668(4) 0.5991(3) 0.0267(7) Uani 1 1 d . . . . .
H17 H 0.441250 0.095826 0.608817 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3042(4) 0.3002(4) 1.1355(3) 0.0261(7) Uani 1 1 d . . . . .
H18 H 0.345821 0.400370 1.132973 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1072(5) 0.7853(4) 0.6113(3) 0.0333(9) Uani 1 1 d . . . . .
H19 H 0.093834 0.803618 0.682547 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1623(5) 0.6886(4) 0.5999(3) 0.0351(9) Uani 1 1 d . . . . .
H20 H 0.186721 0.644378 0.663513 0.042 Uiso 1 1 calc R U . . .
C21 C 0.0906(5) 0.8235(5) 0.4155(3) 0.0434(11) Uani 1 1 d . . . . .
H21 H 0.066873 0.868289 0.352094 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1446(6) 0.7257(5) 0.4032(4) 0.0458(11) Uani 1 1 d . . . . .
H22 H 0.156061 0.706050 0.331519 0.055 Uiso 1 1 calc R U . . .
H2WB H 0.218(4) 0.561(4) 0.221(4) 0.029(12) Uiso 1 1 d . . . . .
H1WB H -0.167(6) 0.544(6) 0.121(5) 0.066(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.221(2) 2_557 ?
Cd1 O4 2.755(2) 2_557 ?
Cd1 O1 2.186(2) . ?
Cd1 N1 2.284(3) . ?
Cd1 O6 2.451(3) 2_657 ?
Cd1 O5 2.304(3) 2_657 ?
Cd2 O2W 2.267(3) . ?
Cd2 O2W 2.267(3) 2_565 ?
Cd2 O1W 2.298(2) 2_565 ?
Cd2 O1W 2.298(2) . ?
Cd2 O3W 2.264(2) . ?
Cd2 O3W 2.264(2) 2_565 ?
O3 C4 1.281(4) . ?
O2 C14 1.243(4) . ?
O4 C4 1.245(4) . ?
O2W H2WA 0.8678 . ?
O2W H2WB 0.78(4) . ?
O7 C6 1.224(4) . ?
O1 C14 1.262(4) . ?
O1W H1WA 0.8581 . ?
O1W H1WB 0.79(5) . ?
N1 C16 1.341(4) . ?
N1 C17 1.347(4) . ?
N2 H2 0.8600 . ?
N2 C6 1.355(4) . ?
N2 C8 1.409(4) . ?
O3W H3WA 0.8759 . ?
O3W H3WB 0.8750 . ?
O6 C5 1.228(4) . ?
C1 C2 1.390(4) . ?
C1 C4 1.497(4) . ?
C1 C9 1.393(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.385(4) . ?
C3 C5 1.504(4) . ?
C3 C11 1.403(4) . ?
O5 C5 1.225(4) . ?
C6 C12 1.498(4) . ?
C7 C10 1.467(4) . ?
C7 C19 1.383(5) . ?
C7 C21 1.379(5) . ?
C8 C15 1.392(4) . ?
C8 C16 1.391(5) . ?
C9 H9 0.9300 . ?
C9 C18 1.384(4) . ?
C10 C10 1.325(7) 2_576 ?
C10 H10 0.9300 . ?
C11 C14 1.513(4) . ?
C11 C18 1.395(4) . ?
C12 C20 1.382(5) . ?
C12 C22 1.382(5) . ?
C13 H13 0.9300 . ?
C13 C15 1.382(5) . ?
C13 C17 1.372(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.384(5) . ?
C22 H22 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
O3 Cd1 O4 51.17(7) 2_557 2_557 ?
O3 Cd1 N1 111.61(9) 2_557 . ?
O3 Cd1 O6 136.03(9) 2_557 2_657 ?
O3 Cd1 O5 84.11(9) 2_557 2_657 ?
O1 Cd1 O3 122.59(9) . 2_557 ?
O1 Cd1 O4 94.84(9) . 2_557 ?
O1 Cd1 N1 107.16(10) . . ?
O1 Cd1 O6 88.17(11) . 2_657 ?
O1 Cd1 O5 114.11(14) . 2_657 ?
N1 Cd1 O4 83.57(9) . 2_557 ?
N1 Cd1 O6 83.44(10) . 2_657 ?
N1 Cd1 O5 116.34(14) . 2_657 ?
O6 Cd1 O4 166.98(9) 2_657 2_557 ?
O5 Cd1 O4 135.24(9) 2_657 2_557 ?
O5 Cd1 O6 53.10(9) 2_657 2_657 ?
O2W Cd2 O2W 180.0 . 2_565 ?
O2W Cd2 O1W 91.06(11) . 2_565 ?
O2W Cd2 O1W 88.94(11) . . ?
O2W Cd2 O1W 88.94(11) 2_565 2_565 ?
O2W Cd2 O1W 91.06(11) 2_565 . ?
O1W Cd2 O1W 180.0 . 2_565 ?
O3W Cd2 O2W 93.82(10) . 2_565 ?
O3W Cd2 O2W 86.18(10) . . ?
O3W Cd2 O2W 86.18(10) 2_565 2_565 ?
O3W Cd2 O2W 93.82(10) 2_565 . ?
O3W Cd2 O1W 80.65(10) . 2_565 ?
O3W Cd2 O1W 80.65(10) 2_565 . ?
O3W Cd2 O1W 99.35(10) 2_565 2_565 ?
O3W Cd2 O1W 99.35(10) . . ?
O3W Cd2 O3W 180.0 2_565 . ?
C4 O3 Cd1 105.90(19) . 2_557 ?
C4 O4 Cd1 81.56(18) . 2_557 ?
Cd2 O2W H2WA 110.2 . . ?
Cd2 O2W H2WB 129(3) . . ?
H2WA O2W H2WB 103.2 . . ?
C14 O1 Cd1 130.3(2) . . ?
Cd2 O1W H1WA 109.5 . . ?
Cd2 O1W H1WB 110(4) . . ?
H1WA O1W H1WB 125.9 . . ?
C16 N1 Cd1 120.0(2) . . ?
C16 N1 C17 118.3(3) . . ?
C17 N1 Cd1 121.7(2) . . ?
C6 N2 H2 116.5 . . ?
C6 N2 C8 127.0(3) . . ?
C8 N2 H2 116.5 . . ?
Cd2 O3W H3WA 110.7 . . ?
Cd2 O3W H3WB 110.5 . . ?
H3WA O3W H3WB 103.2 . . ?
C5 O6 Cd1 89.5(2) . 2_657 ?
C2 C1 C4 120.8(3) . . ?
C2 C1 C9 118.7(3) . . ?
C9 C1 C4 120.4(3) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2A 119.3 . . ?
C2 C3 C5 119.5(3) . . ?
C2 C3 C11 119.3(3) . . ?
C11 C3 C5 121.2(3) . . ?
C5 O5 Cd1 96.6(2) . 2_657 ?
O3 C4 C1 117.5(3) . . ?
O4 C4 O3 121.3(3) . . ?
O4 C4 C1 121.2(3) . . ?
O6 C5 Cd1 63.77(18) . 2_657 ?
O6 C5 C3 119.9(3) . . ?
C3 C5 Cd1 174.9(2) . 2_657 ?
O5 C5 Cd1 56.91(18) . 2_657 ?
O5 C5 O6 120.5(3) . . ?
O5 C5 C3 119.6(3) . . ?
O7 C6 N2 122.0(3) . . ?
O7 C6 C12 121.3(3) . . ?
N2 C6 C12 116.6(3) . . ?
C19 C7 C10 119.6(3) . . ?
C21 C7 C10 123.4(3) . . ?
C21 C7 C19 117.0(3) . . ?
C15 C8 N2 125.3(3) . . ?
C16 C8 N2 116.4(3) . . ?
C16 C8 C15 118.3(3) . . ?
C1 C9 H9 119.8 . . ?
C18 C9 C1 120.4(3) . . ?
C18 C9 H9 119.8 . . ?
C7 C10 H10 116.5 . . ?
C10 C10 C7 127.0(4) 2_576 . ?
C10 C10 H10 116.5 2_576 . ?
C3 C11 C14 124.3(3) . . ?
C18 C11 C3 119.2(3) . . ?
C18 C11 C14 116.5(3) . . ?
C20 C12 C6 123.7(3) . . ?
C22 C12 C6 118.8(3) . . ?
C22 C12 C20 117.4(3) . . ?
C15 C13 H13 119.6 . . ?
C17 C13 H13 119.6 . . ?
C17 C13 C15 120.7(3) . . ?
O2 C14 O1 123.3(3) . . ?
O2 C14 C11 118.9(3) . . ?
O1 C14 C11 117.6(3) . . ?
C8 C15 H15 121.0 . . ?
C13 C15 C8 118.0(3) . . ?
C13 C15 H15 121.0 . . ?
N1 C16 C8 123.0(3) . . ?
N1 C16 H16 118.5 . . ?
C8 C16 H16 118.5 . . ?
N1 C17 C13 121.6(3) . . ?
N1 C17 H17 119.2 . . ?
C13 C17 H17 119.2 . . ?
C9 C18 C11 120.5(3) . . ?
C9 C18 H18 119.8 . . ?
C11 C18 H18 119.8 . . ?
C7 C19 H19 119.0 . . ?
C20 C19 C7 122.0(3) . . ?
C20 C19 H19 119.0 . . ?
C12 C20 H20 119.6 . . ?
C19 C20 C12 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C7 C21 H21 119.4 . . ?
C7 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C12 C22 C21 121.5(4) . . ?
C12 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?

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 O3 C4 O4 2.9(4) 2_557 . . . ?
Cd1 O3 C4 C1 -177.5(2) 2_557 . . . ?
Cd1 O4 C4 O3 -2.3(3) 2_557 . . . ?
Cd1 O4 C4 C1 178.1(3) 2_557 . . . ?
Cd1 O1 C14 O2 166.1(2) . . . . ?
Cd1 O1 C14 C11 -18.0(5) . . . . ?
Cd1 N1 C16 C8 -177.6(2) . . . . ?
Cd1 N1 C17 C13 175.9(3) . . . . ?
Cd1 O6 C5 C3 176.0(3) 2_657 . . . ?
Cd1 O6 C5 O5 -4.9(4) 2_657 . . . ?
Cd1 O5 C5 O6 5.2(5) 2_657 . . . ?
Cd1 O5 C5 C3 -175.6(3) 2_657 . . . ?
O7 C6 C12 C20 170.1(4) . . . . ?
O7 C6 C12 C22 -6.5(5) . . . . ?
N2 C6 C12 C20 -9.7(5) . . . . ?
N2 C6 C12 C22 173.6(4) . . . . ?
N2 C8 C15 C13 178.6(3) . . . . ?
N2 C8 C16 N1 -178.6(3) . . . . ?
C1 C2 C3 C5 -179.4(3) . . . . ?
C1 C2 C3 C11 -0.4(5) . . . . ?
C1 C9 C18 C11 -0.3(5) . . . . ?
C2 C1 C4 O3 -177.0(3) . . . . ?
C2 C1 C4 O4 2.6(5) . . . . ?
C2 C1 C9 C18 5.8(5) . . . . ?
C2 C3 C5 O6 -7.2(5) . . . . ?
C2 C3 C5 O5 173.7(4) . . . . ?
C2 C3 C11 C14 -170.7(3) . . . . ?
C2 C3 C11 C18 5.9(5) . . . . ?
C3 C11 C14 O2 -108.3(4) . . . . ?
C3 C11 C14 O1 75.7(4) . . . . ?
C3 C11 C18 C9 -5.6(5) . . . . ?
C4 C1 C2 C3 173.6(3) . . . . ?
C4 C1 C9 C18 -173.3(3) . . . . ?
C5 C3 C11 C14 8.3(5) . . . . ?
C5 C3 C11 C18 -175.1(3) . . . . ?
C6 N2 C8 C15 13.5(5) . . . . ?
C6 N2 C8 C16 -166.1(3) . . . . ?
C6 C12 C20 C19 -176.4(3) . . . . ?
C6 C12 C22 C21 177.1(4) . . . . ?
C7 C19 C20 C12 -1.0(6) . . . . ?
C7 C21 C22 C12 -0.2(7) . . . . ?
C8 N2 C6 O7 -5.0(6) . . . . ?
C8 N2 C6 C12 174.8(3) . . . . ?
C9 C1 C2 C3 -5.4(5) . . . . ?
C9 C1 C4 O3 2.0(5) . . . . ?
C9 C1 C4 O4 -178.4(3) . . . . ?
C10 C7 C19 C20 -179.4(4) . . . . ?
C10 C7 C21 C22 -180.0(4) . . . . ?
C11 C3 C5 O6 173.9(3) . . . . ?
C11 C3 C5 O5 -5.3(6) . . . . ?
C14 C11 C18 C9 171.3(3) . . . . ?
C15 C8 C16 N1 1.7(5) . . . . ?
C15 C13 C17 N1 1.5(5) . . . . ?
C16 N1 C17 C13 -1.6(5) . . . . ?
C16 C8 C15 C13 -1.7(5) . . . . ?
C17 N1 C16 C8 0.0(5) . . . . ?
C17 C13 C15 C8 0.2(5) . . . . ?
C18 C11 C14 O2 75.0(4) . . . . ?
C18 C11 C14 O1 -101.0(4) . . . . ?
C19 C7 C10 C10 175.1(5) . . . 2_576 ?
C19 C7 C21 C22 -0.5(6) . . . . ?
C20 C12 C22 C21 0.3(6) . . . . ?
C21 C7 C10 C10 -5.5(7) . . . 2_576 ?
C21 C7 C19 C20 1.0(6) . . . . ?
C22 C12 C20 C19 0.3(6) . . . . ?

_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_18
_database_code_depnum_ccdc_archive 'CCDC 2240926'
loop_
_audit_author_name
_audit_author_address
gengjun
;BoHai
China
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-01-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 Cd2 N6 O14, Cd H12 O6'
_chemical_formula_sum            'C42 H36 Cd3 N6 O20'
_chemical_formula_weight         1281.97
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1250(13)
_cell_length_b                   10.3341(13)
_cell_length_c                   11.9716(15)
_cell_angle_alpha                89.860(2)
_cell_angle_beta                 74.582(2)
_cell_angle_gamma                62.649(2)
_cell_volume                     1062.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3125
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.319
_cell_measurement_theta_min      2.507
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_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                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4391
_reflns_number_total             5241
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+0.5485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O3W(H3WA,H3WB), O1W(H1WA), O2W(H2WA,H2WB)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C7(H7), C9(H9), C12(H12), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.61466(2) 0.12270(2) 0.85790(2) 0.01855(6) Uani 1 1 d . . . . .
Cd2 Cd 1.000000 0.500000 0.000000 0.02345(8) Uani 1 2 d S . P . .
O6 O 1.1544(2) 0.0462(2) 1.13385(18) 0.0227(4) Uani 1 1 d . . . . .
O2 O 0.3393(2) 0.4136(2) 1.18170(17) 0.0248(4) Uani 1 1 d . . . . .
O5 O 1.1321(2) -0.1546(2) 1.14920(19) 0.0270(5) Uani 1 1 d . . . . .
O1 O 0.4529(2) 0.3025(2) 0.99989(18) 0.0345(5) Uani 1 1 d . . . . .
O3W O 1.1469(2) 0.3015(2) 0.0746(2) 0.0379(6) Uani 1 1 d . . . . .
H3WA H 1.245984 0.272881 0.042996 0.057 Uiso 1 1 d R U . . .
H3WB H 1.137501 0.225764 0.054430 0.057 Uiso 1 1 d R U . . .
O1W O 1.0952(3) 0.6047(3) 0.1026(2) 0.0357(6) Uani 1 1 d . . . . .
H1WA H 1.166216 0.537872 0.127063 0.053 Uiso 1 1 d R U . . .
O2W O 0.7858(2) 0.5752(2) 0.15715(18) 0.0316(5) Uani 1 1 d . . . . .
H2WA H 0.726613 0.672452 0.168480 0.047 Uiso 1 1 d R U . . .
H2WB H 0.811543 0.558293 0.223140 0.047 Uiso 1 1 d R U . . .
O7 O 0.7787(3) 0.5189(3) 0.37857(18) 0.0369(6) Uani 1 1 d . . . . .
O4 O 0.6142(3) -0.1212(3) 1.1745(3) 0.0458(7) Uani 1 1 d . . . . .
N1 N 0.6256(3) 0.2213(3) 0.6878(2) 0.0217(5) Uani 1 1 d . . . . .
N2 N 0.7231(3) 0.5017(3) 0.5714(2) 0.0244(5) Uani 1 1 d . . . . .
H2 H 0.716262 0.538323 0.638408 0.029 Uiso 1 1 calc R U . . .
N3 N 0.9889(3) 0.9665(3) 0.5421(2) 0.0263(5) Uani 1 1 d . . . . .
O3 O 0.4385(3) 0.0715(3) 1.1342(3) 0.0730(11) Uani 1 1 d . . . . .
C1 C 0.9059(3) 0.0692(3) 1.1493(2) 0.0174(5) Uani 1 1 d . . . . .
C2 C 0.6628(3) 0.0817(3) 1.1458(2) 0.0171(5) Uani 1 1 d . . . . .
C3 C 1.0736(3) -0.0202(3) 1.1441(2) 0.0182(5) Uani 1 1 d . . . . .
C4 C 0.8131(3) 0.0029(3) 1.1536(2) 0.0188(5) Uani 1 1 d . . . . .
H4 H 0.852369 -0.096316 1.161732 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5669(3) 0.0052(3) 1.1506(3) 0.0220(6) Uani 1 1 d . . . . .
C6 C 0.6048(3) 0.2307(3) 1.1312(2) 0.0184(5) Uani 1 1 d . . . . .
C7 C 0.6933(3) 0.2996(3) 1.1356(3) 0.0241(6) Uani 1 1 d . . . . .
H7 H 0.652068 0.400096 1.132479 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4534(3) 0.3203(3) 1.1041(2) 0.0200(6) Uani 1 1 d . . . . .
C9 C 0.8421(3) 0.2199(3) 1.1446(3) 0.0237(6) Uani 1 1 d . . . . .
H9 H 0.900328 0.267305 1.147611 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6817(3) 0.3890(3) 0.5709(2) 0.0212(6) Uani 1 1 d . . . . .
C11 C 0.9328(3) 0.8676(3) 0.5201(3) 0.0236(6) Uani 1 1 d . . . . .
C12 C 0.6558(4) 0.3349(3) 0.4779(3) 0.0273(6) Uani 1 1 d . . . . .
H12 H 0.667648 0.370976 0.406735 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8233(3) 0.6688(3) 0.4984(3) 0.0236(6) Uani 1 1 d . . . . .
C14 C 0.6680(3) 0.3263(3) 0.6741(2) 0.0225(6) Uani 1 1 d . . . . .
H14 H 0.689404 0.359288 0.735905 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7727(3) 0.5584(3) 0.4765(3) 0.0236(6) Uani 1 1 d . . . . .
C16 C 0.5960(3) 0.1729(3) 0.5979(3) 0.0261(6) Uani 1 1 d . . . . .
H16 H 0.563868 0.101457 0.607058 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6122(4) 0.2268(3) 0.4930(3) 0.0302(7) Uani 1 1 d . . . . .
H17 H 0.593541 0.189732 0.431639 0.036 Uiso 1 1 calc R U . . .
C18 C 0.9034(4) 0.7937(3) 0.6123(3) 0.0303(7) Uani 1 1 d . . . . .
H18 H 0.920514 0.810226 0.682261 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8488(4) 0.6958(4) 0.6007(3) 0.0326(7) Uani 1 1 d . . . . .
H19 H 0.828952 0.647196 0.663302 0.039 Uiso 1 1 calc R U . . .
C20 C 0.9075(4) 0.8414(4) 0.4169(3) 0.0391(8) Uani 1 1 d . . . . .
H20 H 0.926600 0.890535 0.354440 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8540(5) 0.7430(4) 0.4060(3) 0.0424(9) Uani 1 1 d . . . . .
H21 H 0.838059 0.725638 0.335716 0.051 Uiso 1 1 calc R U . . .
H1WB H 1.096(5) 0.682(5) 0.108(4) 0.066(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.2125(18) 2_757 ?
Cd1 O5 2.711(2) 2_757 ?
Cd1 O1 2.183(2) . ?
Cd1 O4 2.456(2) 2_657 ?
Cd1 N1 2.274(2) . ?
Cd1 O3 2.300(2) 2_657 ?
Cd2 O3W 2.261(2) . ?
Cd2 O3W 2.261(2) 2_765 ?
Cd2 O1W 2.280(2) . ?
Cd2 O1W 2.280(2) 2_765 ?
Cd2 O2W 2.266(2) 2_765 ?
Cd2 O2W 2.266(2) . ?
O6 C3 1.272(3) . ?
O2 C8 1.240(3) . ?
O5 C3 1.243(3) . ?
O1 C8 1.264(3) . ?
O3W H3WA 0.8738 . ?
O3W H3WB 0.8723 . ?
O1W H1WA 0.8572 . ?
O1W H1WB 0.81(5) . ?
O2W H2WA 0.8898 . ?
O2W H2WB 0.8884 . ?
O7 C15 1.219(4) . ?
O4 C5 1.231(4) . ?
N1 C14 1.334(3) . ?
N1 C16 1.345(4) . ?
N2 H2 0.8600 . ?
N2 C10 1.407(3) . ?
N2 C15 1.361(3) . ?
N3 N3 1.251(5) 2_776 ?
N3 C11 1.432(4) . ?
O3 C5 1.231(3) . ?
C1 C3 1.498(3) . ?
C1 C4 1.386(4) . ?
C1 C9 1.393(4) . ?
C2 C4 1.387(4) . ?
C2 C5 1.499(4) . ?
C2 C6 1.403(4) . ?
C4 H4 0.9300 . ?
C6 C7 1.387(4) . ?
C6 C8 1.507(4) . ?
C7 H7 0.9300 . ?
C7 C9 1.381(4) . ?
C9 H9 0.9300 . ?
C10 C12 1.383(4) . ?
C10 C14 1.397(4) . ?
C11 C18 1.385(4) . ?
C11 C20 1.378(4) . ?
C12 H12 0.9300 . ?
C12 C17 1.373(4) . ?
C13 C15 1.498(4) . ?
C13 C19 1.370(4) . ?
C13 C21 1.393(4) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.373(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.381(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.374(5) . ?
C21 H21 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
O6 Cd1 O5 51.63(6) 2_757 2_757 ?
O6 Cd1 O4 135.70(8) 2_757 2_657 ?
O6 Cd1 N1 113.04(8) 2_757 . ?
O6 Cd1 O3 83.53(8) 2_757 2_657 ?
O1 Cd1 O6 122.42(8) . 2_757 ?
O1 Cd1 O5 95.76(8) . 2_757 ?
O1 Cd1 O4 87.20(9) . 2_657 ?
O1 Cd1 N1 107.46(8) . . ?
O1 Cd1 O3 112.60(11) . 2_657 ?
O4 Cd1 O5 167.28(7) 2_657 2_757 ?
N1 Cd1 O5 84.25(8) . 2_757 ?
N1 Cd1 O4 83.07(8) . 2_657 ?
N1 Cd1 O3 116.66(11) . 2_657 ?
O3 Cd1 O5 135.11(7) 2_657 2_757 ?
O3 Cd1 O4 53.24(8) 2_657 2_657 ?
O3W Cd2 O3W 180.0 . 2_765 ?
O3W Cd2 O1W 80.49(9) . . ?
O3W Cd2 O1W 99.51(9) . 2_765 ?
O3W Cd2 O1W 80.49(9) 2_765 2_765 ?
O3W Cd2 O1W 99.51(9) 2_765 . ?
O3W Cd2 O2W 93.84(8) . . ?
O3W Cd2 O2W 86.16(8) 2_765 . ?
O3W Cd2 O2W 93.83(8) 2_765 2_765 ?
O3W Cd2 O2W 86.17(8) . 2_765 ?
O1W Cd2 O1W 180.00(11) . 2_765 ?
O2W Cd2 O1W 91.21(9) 2_765 . ?
O2W Cd2 O1W 88.79(9) . . ?
O2W Cd2 O1W 88.79(9) 2_765 2_765 ?
O2W Cd2 O1W 91.21(9) . 2_765 ?
O2W Cd2 O2W 180.0 2_765 . ?
C3 O6 Cd1 105.03(16) . 2_757 ?
C8 O1 Cd1 130.35(18) . . ?
Cd2 O3W H3WA 110.8 . . ?
Cd2 O3W H3WB 110.3 . . ?
H3WA O3W H3WB 103.2 . . ?
Cd2 O1W H1WA 109.9 . . ?
Cd2 O1W H1WB 137(3) . . ?
H1WA O1W H1WB 111.1 . . ?
Cd2 O2W H2WA 111.8 . . ?
Cd2 O2W H2WB 111.2 . . ?
H2WA O2W H2WB 102.5 . . ?
C5 O4 Cd1 89.26(18) . 2_657 ?
C14 N1 Cd1 119.65(19) . . ?
C14 N1 C16 118.5(2) . . ?
C16 N1 Cd1 121.81(19) . . ?
C10 N2 H2 116.8 . . ?
C15 N2 H2 116.8 . . ?
C15 N2 C10 126.5(2) . . ?
N3 N3 C11 113.6(3) 2_776 . ?
C5 O3 Cd1 96.72(18) . 2_657 ?
C4 C1 C3 120.8(2) . . ?
C4 C1 C9 118.7(2) . . ?
C9 C1 C3 120.5(2) . . ?
C4 C2 C5 119.4(2) . . ?
C4 C2 C6 119.3(2) . . ?
C6 C2 C5 121.3(2) . . ?
O6 C3 C1 117.6(2) . . ?
O5 C3 O6 121.1(2) . . ?
O5 C3 C1 121.3(2) . . ?
C1 C4 C2 121.3(2) . . ?
C1 C4 H4 119.4 . . ?
C2 C4 H4 119.4 . . ?
O4 C5 Cd1 63.97(16) . 2_657 ?
O4 C5 C2 120.1(3) . . ?
O3 C5 Cd1 56.71(16) . 2_657 ?
O3 C5 O4 120.4(3) . . ?
O3 C5 C2 119.5(3) . . ?
C2 C5 Cd1 174.8(2) . 2_657 ?
C2 C6 C8 123.6(2) . . ?
C7 C6 C2 119.3(2) . . ?
C7 C6 C8 117.0(2) . . ?
C6 C7 H7 119.8 . . ?
C9 C7 C6 120.5(2) . . ?
C9 C7 H7 119.8 . . ?
O2 C8 O1 123.1(3) . . ?
O2 C8 C6 119.3(2) . . ?
O1 C8 C6 117.4(2) . . ?
C1 C9 H9 119.7 . . ?
C7 C9 C1 120.6(3) . . ?
C7 C9 H9 119.7 . . ?
C12 C10 N2 126.0(3) . . ?
C12 C10 C14 118.0(3) . . ?
C14 C10 N2 116.0(3) . . ?
C18 C11 N3 115.3(3) . . ?
C20 C11 N3 125.5(3) . . ?
C20 C11 C18 119.2(3) . . ?
C10 C12 H12 120.7 . . ?
C17 C12 C10 118.6(3) . . ?
C17 C12 H12 120.7 . . ?
C19 C13 C15 124.4(3) . . ?
C19 C13 C21 118.3(3) . . ?
C21 C13 C15 117.2(3) . . ?
N1 C14 C10 122.8(3) . . ?
N1 C14 H14 118.6 . . ?
C10 C14 H14 118.6 . . ?
O7 C15 N2 121.6(3) . . ?
O7 C15 C13 122.0(3) . . ?
N2 C15 C13 116.4(3) . . ?
N1 C16 H16 119.3 . . ?
N1 C16 C17 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C16 120.6(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C11 C18 H18 119.9 . . ?
C19 C18 C11 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C13 C19 C18 121.1(3) . . ?
C13 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C11 C20 H20 119.9 . . ?
C21 C20 C11 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C13 C21 H21 119.5 . . ?
C20 C21 C13 121.1(3) . . ?
C20 C21 H21 119.5 . . ?

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 O6 C3 O5 -4.0(3) 2_757 . . . ?
Cd1 O6 C3 C1 176.22(18) 2_757 . . . ?
Cd1 O1 C8 O2 -165.8(2) . . . . ?
Cd1 O1 C8 C6 18.9(4) . . . . ?
Cd1 O4 C5 O3 6.0(3) 2_657 . . . ?
Cd1 O4 C5 C2 -176.4(2) 2_657 . . . ?
Cd1 N1 C14 C10 178.1(2) . . . . ?
Cd1 N1 C16 C17 -175.9(2) . . . . ?
Cd1 O3 C5 O4 -6.5(4) 2_657 . . . ?
Cd1 O3 C5 C2 175.9(2) 2_657 . . . ?
N1 C16 C17 C12 -1.6(5) . . . . ?
N2 C10 C12 C17 -178.3(3) . . . . ?
N2 C10 C14 N1 178.1(2) . . . . ?
N3 N3 C11 C18 -178.6(3) 2_776 . . . ?
N3 N3 C11 C20 1.6(5) 2_776 . . . ?
N3 C11 C18 C19 179.9(3) . . . . ?
N3 C11 C20 C21 179.6(3) . . . . ?
C2 C6 C7 C9 5.3(4) . . . . ?
C2 C6 C8 O2 106.7(3) . . . . ?
C2 C6 C8 O1 -77.8(4) . . . . ?
C3 C1 C4 C2 -173.0(2) . . . . ?
C3 C1 C9 C7 172.4(3) . . . . ?
C4 C1 C3 O6 176.2(2) . . . . ?
C4 C1 C3 O5 -3.6(4) . . . . ?
C4 C1 C9 C7 -4.7(4) . . . . ?
C4 C2 C5 O4 8.2(4) . . . . ?
C4 C2 C5 O3 -174.1(3) . . . . ?
C4 C2 C6 C7 -5.9(4) . . . . ?
C4 C2 C6 C8 170.7(2) . . . . ?
C5 C2 C4 C1 179.9(2) . . . . ?
C5 C2 C6 C7 175.5(3) . . . . ?
C5 C2 C6 C8 -8.0(4) . . . . ?
C6 C2 C4 C1 1.2(4) . . . . ?
C6 C2 C5 O4 -173.1(3) . . . . ?
C6 C2 C5 O3 4.5(4) . . . . ?
C6 C7 C9 C1 0.1(4) . . . . ?
C7 C6 C8 O2 -76.7(3) . . . . ?
C7 C6 C8 O1 98.8(3) . . . . ?
C8 C6 C7 C9 -171.5(3) . . . . ?
C9 C1 C3 O6 -0.9(4) . . . . ?
C9 C1 C3 O5 179.4(3) . . . . ?
C9 C1 C4 C2 4.1(4) . . . . ?
C10 N2 C15 O7 3.7(5) . . . . ?
C10 N2 C15 C13 -174.8(3) . . . . ?
C10 C12 C17 C16 -0.5(5) . . . . ?
C11 C18 C19 C13 0.3(5) . . . . ?
C11 C20 C21 C13 0.5(6) . . . . ?
C12 C10 C14 N1 -2.6(4) . . . . ?
C14 N1 C16 C17 1.6(4) . . . . ?
C14 C10 C12 C17 2.5(4) . . . . ?
C15 N2 C10 C12 -13.1(5) . . . . ?
C15 N2 C10 C14 166.2(3) . . . . ?
C15 C13 C19 C18 176.5(3) . . . . ?
C15 C13 C21 C20 -177.1(3) . . . . ?
C16 N1 C14 C10 0.6(4) . . . . ?
C18 C11 C20 C21 -0.1(5) . . . . ?
C19 C13 C15 O7 -166.4(3) . . . . ?
C19 C13 C15 N2 12.1(4) . . . . ?
C19 C13 C21 C20 -0.4(5) . . . . ?
C20 C11 C18 C19 -0.3(5) . . . . ?
C21 C13 C15 O7 10.1(5) . . . . ?
C21 C13 C15 N2 -171.4(3) . . . . ?
C21 C13 C19 C18 0.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
