# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_q
_database_code_depnum_ccdc_archive 'CCDC 2077561'
loop_
_audit_author_name
_audit_author_address
'Jianjun Zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H23 Cd N3 O8'
_chemical_formula_weight         617.87

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.4784(5)
_cell_length_b                   15.0376(8)
_cell_length_c                   16.5375(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.530(2)
_cell_angle_gamma                90
_cell_volume                     2583.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9518
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      24.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.900
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38206
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         24.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             4233
_reflns_number_gt                3590
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1349P)²+6.2835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4233
_refine_ls_number_parameters     320
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1965
_refine_ls_wR_factor_gt          0.1876
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.54465(4) 0.39289(3) 0.42740(2) 0.0415(2) Uani 1 1 d . U . . .
O21 O 0.4521(5) 0.3114(4) 0.9175(3) 0.0741(15) Uani 1 1 d . . . . .
O22 O 0.1067(5) 0.4686(4) 0.8033(3) 0.0711(15) Uani 1 1 d . . . . .
O23 O 0.1375(5) 0.2498(3) 0.8920(3) 0.0619(13) Uani 1 1 d . . . . .
O24 O 0.1512(6) 0.1308(3) 0.8178(3) 0.0658(14) Uani 1 1 d . . . . .
O25 O 0.4885(5) 0.4652(3) 0.6069(3) 0.0600(12) Uani 1 1 d . . . . .
O26 O 0.4440(6) 0.3468(3) 0.5264(3) 0.0684(10) Uani 1 1 d . U . . .
O27 O 0.3501(6) 0.3516(5) 0.3468(4) 0.0896(15) Uani 1 1 d . U . . .
O28 O 0.7309(6) 0.4310(5) 0.5064(5) 0.1054(12) Uani 1 1 d D U . . .
N1 N 0.2851(5) 0.3956(3) 0.8597(3) 0.0416(12) Uani 1 1 d . . . . .
N2 N 0.2289(12) 0.2792(9) 0.2465(8) 0.140(4) Uani 1 1 d . U . . .
N3 N 0.9254(8) 0.4198(7) 0.5658(6) 0.1054(12) Uani 1 1 d D U . . .
C1 C 0.1841(7) 0.5032(4) 0.9417(4) 0.0504(15) Uani 1 1 d . . . . .
C2 C 0.0926(8) 0.5675(5) 0.9480(5) 0.0635(18) Uani 1 1 d . . . . .
H2 H 0.0337 0.5818 0.9028 0.076 Uiso 1 1 calc R U . . .
C3 C 0.0877(10) 0.6119(5) 1.0233(7) 0.078(3) Uani 1 1 d . . . . .
H3 H 0.0253 0.6549 1.0281 0.093 Uiso 1 1 calc R U . . .
C4 C 0.1759(11) 0.5906(6) 1.0882(6) 0.082(3) Uani 1 1 d . U . . .
H4 H 0.1724 0.6200 1.1373 0.098 Uiso 1 1 calc R U . . .
C5 C 0.3672(10) 0.4998(7) 1.1515(5) 0.087(3) Uani 1 1 d . . . . .
H5 H 0.3668 0.5280 1.2015 0.105 Uiso 1 1 calc R U . . .
C6 C 0.4554(10) 0.4368(7) 1.1449(5) 0.082(3) Uani 1 1 d . . . . .
H6 H 0.5148 0.4215 1.1896 0.098 Uiso 1 1 calc R U . . .
C7 C 0.4571(8) 0.3948(5) 1.0708(4) 0.070(3) Uani 1 1 d . . . . .
H7 H 0.5191 0.3517 1.0655 0.084 Uiso 1 1 calc R U . . .
C8 C 0.3672(7) 0.4161(5) 1.0035(4) 0.0548(16) Uani 1 1 d . . . . .
C9 C 0.2758(7) 0.4811(4) 1.0091(4) 0.0521(16) Uani 1 1 d . . . . .
C10 C 0.2725(8) 0.5257(5) 1.0844(4) 0.0659(19) Uani 1 1 d . U . . .
C11 C 0.3748(7) 0.3683(5) 0.9258(4) 0.0510(15) Uani 1 1 d . . . . .
C12 C 0.1860(7) 0.4566(4) 0.8628(4) 0.0486(15) Uani 1 1 d . . . . .
C13 C 0.2894(5) 0.3485(4) 0.7830(3) 0.0375(12) Uani 1 1 d . . . . .
C14 C 0.2413(5) 0.2628(4) 0.7716(3) 0.0392(13) Uani 1 1 d . . . . .
C15 C 0.2572(6) 0.2198(4) 0.6977(4) 0.0457(14) Uani 1 1 d . . . . .
H15 H 0.2271 0.1620 0.6888 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3155(6) 0.2613(4) 0.6395(4) 0.0458(14) Uani 1 1 d . . . . .
H16 H 0.3230 0.2323 0.5907 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3647(5) 0.3483(4) 0.6526(3) 0.0368(12) Uani 1 1 d . . . . .
C18 C 0.3497(6) 0.3910(4) 0.7249(4) 0.0418(14) Uani 1 1 d . . . . .
H18 H 0.3805 0.4486 0.7341 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1734(6) 0.2119(4) 0.8325(4) 0.0459(14) Uani 1 1 d . . . . .
C20 C 0.4357(9) 0.3912(5) 0.5897(5) 0.0669(11) Uani 1 1 d . U . . .
C21 C 0.3373(10) 0.3074(7) 0.2878(6) 0.0896(15) Uani 1 1 d . . . . .
H21 H 0.4126 0.2903 0.2679 0.108 Uiso 1 1 calc R U . . .
C22 C 0.117(2) 0.2971(16) 0.2783(14) 0.206(9) Uani 1 1 d . U . . .
H22A H 0.0450 0.2733 0.2429 0.309 Uiso 1 1 calc R U . . .
H22B H 0.1204 0.2703 0.3312 0.309 Uiso 1 1 calc R U . . .
H22C H 0.1068 0.3603 0.2830 0.309 Uiso 1 1 calc R U . . .
C23 C 0.2172(17) 0.2261(12) 0.1730(10) 0.165(5) Uani 1 1 d . U . . .
H23A H 0.1279 0.2145 0.1550 0.247 Uiso 1 1 calc R U . . .
H23B H 0.2539 0.2577 0.1312 0.247 Uiso 1 1 calc R U . . .
H23C H 0.2620 0.1708 0.1840 0.247 Uiso 1 1 calc R U . . .
C24 C 0.8334(7) 0.3944(7) 0.5172(8) 0.1054(12) Uani 1 1 d D U . . .
H24 H 0.8443 0.3435 0.4868 0.127 Uiso 1 1 calc R U . . .
C25 C 1.0403(11) 0.3800(10) 0.5898(10) 0.132(4) Uani 1 1 d D U . . .
H25A H 1.0912 0.4173 0.6286 0.197 Uiso 1 1 calc R U . . .
H25B H 1.0262 0.3237 0.6144 0.197 Uiso 1 1 calc R U . . .
H25C H 1.0848 0.3710 0.5432 0.197 Uiso 1 1 calc R U . . .
C26 C 0.9198(10) 0.4968(8) 0.6159(7) 0.1054(12) Uani 1 1 d . U . . .
H26A H 0.9106 0.4787 0.6705 0.158 Uiso 1 1 calc R U . . .
H26B H 0.8474 0.5328 0.5946 0.158 Uiso 1 1 calc R U . . .
H26C H 0.9976 0.5306 0.6163 0.158 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O26 2.173(4) . ?
Cd1 O25 2.224(4) 3_666 ?
Cd1 O24 2.277(5) 4_665 ?
Cd1 O28 2.275(6) . ?
Cd1 O27 2.368(6) . ?
Cd1 O23 2.459(5) 4_665 ?
Cd1 C19 2.705(6) 4_665 ?
O21 C11 1.198(9) . ?
O22 C12 1.215(8) . ?
O23 C19 1.237(8) . ?
O23 Cd1 2.458(5) 4_566 ?
O24 C19 1.260(8) . ?
O24 Cd1 2.277(5) 4_566 ?
O25 C20 1.259(9) . ?
O25 Cd1 2.224(4) 3_666 ?
O26 C20 1.254(9) . ?
O27 C21 1.173(11) . ?
O28 C24 1.1994(10) . ?
N1 C12 1.391(8) . ?
N1 C11 1.408(9) . ?
N1 C13 1.457(7) . ?
N2 C21 1.317(13) . ?
N2 C22 1.38(2) . ?
N2 C23 1.445(19) . ?
N3 C25 1.357(9) . ?
N3 C24 1.231(13) . ?
N3 C26 1.430(15) . ?
C1 C2 1.374(10) . ?
C1 C9 1.413(10) . ?
C1 C12 1.484(9) . ?
C2 C3 1.420(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.360(14) . ?
C3 H3 0.9300 . ?
C4 C10 1.413(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.339(14) . ?
C5 C10 1.442(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(10) . ?
C8 C11 1.484(10) . ?
C9 C10 1.419(9) . ?
C13 C18 1.376(8) . ?
C13 C14 1.388(8) . ?
C14 C15 1.410(8) . ?
C14 C19 1.516(8) . ?
C15 C16 1.358(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.412(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(9) . ?
C17 C20 1.501(9) . ?
C18 H18 0.9300 . ?
C19 Cd1 2.705(6) 4_566 ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O26 Cd1 O25 115.02(18) . 3_666 ?
O26 Cd1 O24 152.4(2) . 4_665 ?
O25 Cd1 O24 91.34(17) 3_666 4_665 ?
O26 Cd1 O28 96.5(3) . . ?
O25 Cd1 O28 89.9(3) 3_666 . ?
O24 Cd1 O28 91.3(3) 4_665 . ?
O26 Cd1 O27 82.7(2) . . ?
O25 Cd1 O27 90.8(2) 3_666 . ?
O24 Cd1 O27 89.3(2) 4_665 . ?
O28 Cd1 O27 179.1(3) . . ?
O26 Cd1 O23 98.46(17) . 4_665 ?
O25 Cd1 O23 146.15(15) 3_666 4_665 ?
O24 Cd1 O23 54.82(16) 4_665 4_665 ?
O28 Cd1 O23 91.2(2) . 4_665 ?
O27 Cd1 O23 88.6(2) . 4_665 ?
O26 Cd1 C19 125.39(19) . 4_665 ?
O25 Cd1 C19 118.95(19) 3_666 4_665 ?
O24 Cd1 C19 27.62(19) 4_665 4_665 ?
O28 Cd1 C19 91.4(2) . 4_665 ?
O27 Cd1 C19 88.8(2) . 4_665 ?
O23 Cd1 C19 27.20(17) 4_665 4_665 ?
C19 O23 Cd1 87.6(4) . 4_566 ?
C19 O24 Cd1 95.4(4) . 4_566 ?
C20 O25 Cd1 137.8(6) . 3_666 ?
C20 O26 Cd1 123.6(5) . . ?
C21 O27 Cd1 127.8(7) . . ?
C24 O28 Cd1 130.9(7) . . ?
C12 N1 C11 126.1(5) . . ?
C12 N1 C13 117.5(5) . . ?
C11 N1 C13 116.1(5) . . ?
C21 N2 C22 117.3(15) . . ?
C21 N2 C23 126.0(14) . . ?
C22 N2 C23 116.6(14) . . ?
C25 N3 C24 130.0(12) . . ?
C25 N3 C26 106.8(10) . . ?
C24 N3 C26 122.8(10) . . ?
C2 C1 C9 121.0(6) . . ?
C2 C1 C12 119.3(7) . . ?
C9 C1 C12 119.8(6) . . ?
C1 C2 C3 120.2(8) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C10 123.0(8) . . ?
C3 C4 H4 118.5 . . ?
C10 C4 H4 118.5 . . ?
C6 C5 C10 122.8(7) . . ?
C6 C5 H5 118.6 . . ?
C10 C5 H5 118.6 . . ?
C5 C6 C7 119.0(8) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 121.1(8) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 120.7(7) . . ?
C9 C8 C11 121.2(6) . . ?
C7 C8 C11 118.1(7) . . ?
C8 C9 C1 121.4(6) . . ?
C8 C9 C10 119.4(7) . . ?
C1 C9 C10 119.3(7) . . ?
C9 C10 C4 117.7(8) . . ?
C9 C10 C5 117.0(8) . . ?
C4 C10 C5 125.2(8) . . ?
O21 C11 N1 120.7(6) . . ?
O21 C11 C8 124.0(6) . . ?
N1 C11 C8 115.2(6) . . ?
O22 C12 N1 120.2(6) . . ?
O22 C12 C1 123.7(6) . . ?
N1 C12 C1 116.1(6) . . ?
C18 C13 C14 121.9(5) . . ?
C18 C13 N1 116.9(5) . . ?
C14 C13 N1 121.2(5) . . ?
C13 C14 C15 117.5(5) . . ?
C13 C14 C19 124.9(5) . . ?
C15 C14 C19 117.6(5) . . ?
C16 C15 C14 121.2(6) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 C20 121.4(5) . . ?
C16 C17 C20 119.8(5) . . ?
C13 C18 C17 120.2(5) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O23 C19 O24 122.2(6) . . ?
O23 C19 C14 120.9(6) . . ?
O24 C19 C14 116.8(5) . . ?
O23 C19 Cd1 65.2(3) . 4_566 ?
O24 C19 Cd1 56.9(3) . 4_566 ?
C14 C19 Cd1 173.3(4) . 4_566 ?
O26 C20 O25 125.6(7) . . ?
O26 C20 C17 116.4(6) . . ?
O25 C20 C17 117.8(6) . . ?
O27 C21 N2 127.7(12) . . ?
O27 C21 H21 116.2 . . ?
N2 C21 H21 116.2 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O28 C24 N3 124.3(11) . . ?
O28 C24 H24 117.8 . . ?
N3 C24 H24 117.8 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         1.108
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.150

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_q1
_database_code_depnum_ccdc_archive 'CCDC 2077562'
loop_
_audit_author_name
_audit_author_address
'Jianjun Zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H17 Cd N O10'
_chemical_formula_weight         543.74

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'

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

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

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

_cell_length_a                   7.8998(6)
_cell_length_b                   8.4895(6)
_cell_length_c                   14.9260(12)
_cell_angle_alpha                83.087(3)
_cell_angle_beta                 83.910(3)
_cell_angle_gamma                85.929(2)
_cell_volume                     986.41(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      31.29

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.169
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35204
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0493
_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       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             3470
_reflns_number_gt                3177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+1.2204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3470
_refine_ls_number_parameters     307
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.01019(3) 0.80481(2) 0.88843(2) 0.01702(8) Uani 1 1 d . . . . .
O1 O 0.2379(3) 0.6902(2) 0.78457(14) 0.0225(5) Uani 1 1 d . . . . .
O2 O 0.1148(3) 0.5547(2) 0.90585(14) 0.0223(5) Uani 1 1 d . . . . .
O3 O 0.8767(3) 0.0399(2) 0.78830(14) 0.0223(5) Uani 1 1 d . . . . .
O4 O 0.7714(2) -0.0194(2) 0.92984(13) 0.0190(4) Uani 1 1 d . . . . .
O5 O 0.5445(3) 0.1320(3) 0.64056(15) 0.0292(5) Uani 1 1 d . . . . .
O6 O 0.9208(3) 0.4368(3) 0.73835(15) 0.0274(5) Uani 1 1 d . . . . .
O7 O 0.2053(3) 0.9701(3) 0.89975(15) 0.0274(5) Uani 1 1 d D . . . .
H7A H 0.295(3) 0.969(5) 0.8646(18) 0.041 Uiso 1 1 d D U . . .
H7B H 0.234(4) 0.970(5) 0.9525(10) 0.041 Uiso 1 1 d D U . . .
O8 O -0.2263(3) 0.6745(3) 0.84424(16) 0.0265(5) Uani 1 1 d D . . . .
H8A H -0.201(4) 0.596(3) 0.815(2) 0.040 Uiso 1 1 d D U . . .
H8B H -0.304(4) 0.728(3) 0.817(2) 0.040 Uiso 1 1 d D U . . .
O9 O -0.0022(3) 0.7479(2) 1.04543(14) 0.0234(5) Uani 1 1 d D . . . .
H9A H -0.025(4) 0.6515(15) 1.059(2) 0.035 Uiso 1 1 d D U . . .
H9B H -0.069(4) 0.797(3) 1.0823(19) 0.035 Uiso 1 1 d D U . . .
O10 O 0.5025(3) 0.8710(3) 0.7777(2) 0.0454(7) Uani 1 1 d . . . . .
N1 N 0.7282(3) 0.2939(3) 0.68587(16) 0.0169(5) Uani 1 1 d . . . . .
C1 C 0.3786(4) 0.4472(3) 0.8438(2) 0.0183(6) Uani 1 1 d . . . . .
C2 C 0.4038(4) 0.3493(3) 0.9239(2) 0.0194(6) Uani 1 1 d . . . . .
H2A H 0.3323 0.3646 0.9778 0.023 Uiso 1 1 calc R U . . .
C3 C 0.5317(4) 0.2304(3) 0.9249(2) 0.0191(6) Uani 1 1 d . . . . .
H3A H 0.5459 0.1639 0.9799 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6410(3) 0.2048(3) 0.84776(19) 0.0162(6) Uani 1 1 d . . . . .
C5 C 0.6187(3) 0.3075(3) 0.76854(19) 0.0170(6) Uani 1 1 d . . . . .
C6 C 0.4888(4) 0.4265(3) 0.7668(2) 0.0179(6) Uani 1 1 d . . . . .
H6A H 0.4753 0.4945 0.7124 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2350(4) 0.5714(3) 0.8435(2) 0.0187(6) Uani 1 1 d . . . . .
C8 C 0.7742(3) 0.0684(3) 0.8542(2) 0.0168(6) Uani 1 1 d . . . . .
C9 C 0.6772(4) 0.2010(3) 0.6236(2) 0.0199(6) Uani 1 1 d . . . . .
C10 C 0.7879(4) 0.1932(3) 0.5384(2) 0.0219(6) Uani 1 1 d . . . . .
C11 C 0.7360(5) 0.1182(4) 0.4700(2) 0.0290(7) Uani 1 1 d . . . . .
H11A H 0.6255 0.0783 0.4760 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8471(5) 0.1009(4) 0.3913(2) 0.0356(8) Uani 1 1 d . . . . .
H12A H 0.8109 0.0495 0.3441 0.043 Uiso 1 1 calc R U . . .
C13 C 1.0055(5) 0.1570(4) 0.3820(2) 0.0328(8) Uani 1 1 d . . . . .
H13A H 1.0789 0.1436 0.3285 0.039 Uiso 1 1 calc R U . . .
C14 C 1.0630(4) 0.2351(4) 0.4506(2) 0.0285(7) Uani 1 1 d . . . . .
C15 C 0.9503(4) 0.2549(3) 0.5298(2) 0.0207(6) Uani 1 1 d . . . . .
C16 C 1.0044(4) 0.3342(3) 0.5988(2) 0.0212(6) Uani 1 1 d . . . . .
C17 C 1.1660(4) 0.3879(4) 0.5906(2) 0.0304(7) Uani 1 1 d . . . . .
H17A H 1.2016 0.4413 0.6371 0.037 Uiso 1 1 calc R U . . .
C18 C 1.2790(4) 0.3638(4) 0.5131(3) 0.0367(9) Uani 1 1 d . . . . .
H18A H 1.3914 0.3990 0.5084 0.044 Uiso 1 1 calc R U . . .
C19 C 1.2287(4) 0.2907(4) 0.4450(2) 0.0335(8) Uani 1 1 d . . . . .
H19A H 1.3061 0.2768 0.3929 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8871(4) 0.3603(3) 0.6794(2) 0.0201(6) 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
Cd1 O2 2.2750(19) . ?
Cd1 O4 2.2844(19) 1_465 ?
Cd1 O8 2.292(2) . ?
Cd1 O7 2.314(2) . ?
Cd1 O9 2.342(2) . ?
Cd1 O3 2.515(2) 1_465 ?
Cd1 O1 2.577(2) . ?
Cd1 C8 2.745(3) 1_465 ?
O1 C7 1.256(3) . ?
O2 C7 1.260(4) . ?
O3 C8 1.241(3) . ?
O3 Cd1 2.515(2) 1_645 ?
O4 C8 1.275(4) . ?
O4 Cd1 2.2844(19) 1_645 ?
O5 C9 1.225(4) . ?
O6 C20 1.216(4) . ?
O7 H7A 0.838(10) . ?
O7 H7B 0.841(10) . ?
O8 H8A 0.843(10) . ?
O8 H8B 0.847(10) . ?
O9 H9A 0.846(10) . ?
O9 H9B 0.848(10) . ?
N1 C9 1.396(4) . ?
N1 C20 1.401(4) . ?
N1 C5 1.441(4) . ?
C1 C6 1.387(4) . ?
C1 C2 1.395(4) . ?
C1 C7 1.493(4) . ?
C2 C3 1.377(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.394(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.401(4) . ?
C4 C8 1.510(4) . ?
C5 C6 1.388(4) . ?
C6 H6A 0.9500 . ?
C8 Cd1 2.745(3) 1_645 ?
C9 C10 1.471(4) . ?
C10 C11 1.379(4) . ?
C10 C15 1.407(4) . ?
C11 C12 1.405(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.358(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.414(5) . ?
C13 H13A 0.9500 . ?
C14 C19 1.414(5) . ?
C14 C15 1.422(4) . ?
C15 C16 1.413(4) . ?
C16 C17 1.375(4) . ?
C16 C20 1.467(4) . ?
C17 C18 1.410(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.359(5) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?

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 O4 148.73(7) . 1_465 ?
O2 Cd1 O8 82.40(8) . . ?
O4 Cd1 O8 82.87(7) 1_465 . ?
O2 Cd1 O7 104.85(8) . . ?
O4 Cd1 O7 95.58(8) 1_465 . ?
O8 Cd1 O7 166.48(8) . . ?
O2 Cd1 O9 76.02(7) . . ?
O4 Cd1 O9 83.07(7) 1_465 . ?
O8 Cd1 O9 109.23(8) . . ?
O7 Cd1 O9 83.82(8) . . ?
O2 Cd1 O3 150.30(7) . 1_465 ?
O4 Cd1 O3 54.30(7) 1_465 1_465 ?
O8 Cd1 O3 84.97(8) . 1_465 ?
O7 Cd1 O3 83.27(8) . 1_465 ?
O9 Cd1 O3 133.64(7) . 1_465 ?
O2 Cd1 O1 53.45(7) . . ?
O4 Cd1 O1 156.66(7) 1_465 . ?
O8 Cd1 O1 98.34(7) . . ?
O7 Cd1 O1 77.79(7) . . ?
O9 Cd1 O1 117.85(7) . . ?
O3 Cd1 O1 102.45(6) 1_465 . ?
O2 Cd1 C8 165.69(8) . 1_465 ?
O4 Cd1 C8 27.46(8) 1_465 1_465 ?
O8 Cd1 C8 83.29(8) . 1_465 ?
O7 Cd1 C8 89.17(8) . 1_465 ?
O9 Cd1 C8 108.92(8) . 1_465 ?
O3 Cd1 C8 26.84(8) 1_465 1_465 ?
O1 Cd1 C8 129.26(7) . 1_465 ?
C7 O1 Cd1 84.78(17) . . ?
C7 O2 Cd1 98.65(17) . . ?
C8 O3 Cd1 86.96(16) . 1_645 ?
C8 O4 Cd1 96.83(16) . 1_645 ?
Cd1 O7 H7A 121(3) . . ?
Cd1 O7 H7B 115(3) . . ?
H7A O7 H7B 107(2) . . ?
Cd1 O8 H8A 119(2) . . ?
Cd1 O8 H8B 119(2) . . ?
H8A O8 H8B 105(2) . . ?
Cd1 O9 H9A 107(2) . . ?
Cd1 O9 H9B 121(2) . . ?
H9A O9 H9B 104(2) . . ?
C9 N1 C20 124.9(2) . . ?
C9 N1 C5 117.9(2) . . ?
C20 N1 C5 116.8(2) . . ?
C6 C1 C2 118.8(3) . . ?
C6 C1 C7 121.9(3) . . ?
C2 C1 C7 119.3(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C8 118.4(3) . . ?
C5 C4 C8 124.1(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 N1 117.4(2) . . ?
C4 C5 N1 121.7(2) . . ?
C1 C6 C5 120.7(3) . . ?
C1 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
O1 C7 O2 121.8(3) . . ?
O1 C7 C1 120.7(3) . . ?
O2 C7 C1 117.5(2) . . ?
O3 C8 O4 121.9(3) . . ?
O3 C8 C4 121.8(3) . . ?
O4 C8 C4 116.3(2) . . ?
O3 C8 Cd1 66.19(15) . 1_645 ?
O4 C8 Cd1 55.71(13) . 1_645 ?
C4 C8 Cd1 171.8(2) . 1_645 ?
O5 C9 N1 120.1(3) . . ?
O5 C9 C10 122.9(3) . . ?
N1 C9 C10 117.0(3) . . ?
C11 C10 C15 120.7(3) . . ?
C11 C10 C9 119.9(3) . . ?
C15 C10 C9 119.3(3) . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 C19 123.0(3) . . ?
C13 C14 C15 118.4(3) . . ?
C19 C14 C15 118.6(3) . . ?
C10 C15 C16 121.3(3) . . ?
C10 C15 C14 119.3(3) . . ?
C16 C15 C14 119.4(3) . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 C20 119.8(3) . . ?
C15 C16 C20 119.9(3) . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C14 120.9(3) . . ?
C18 C19 H19A 119.5 . . ?
C14 C19 H19A 119.5 . . ?
O6 C20 N1 119.9(3) . . ?
O6 C20 C16 123.4(3) . . ?
N1 C20 C16 116.7(3) . . ?

_refine_diff_density_max         1.570
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.080

_shelxl_version_number           2014-3

