# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2165310'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2022-04-08 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_audit_creation_date             2021-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 Cd2 N4 O8'
_chemical_formula_sum            'C22 H20 Cd2 N4 O8'
_chemical_formula_weight         693.22
_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                   7.421(3)
_cell_length_b                   9.209(4)
_cell_length_c                   9.781(4)
_cell_angle_alpha                84.786(6)
_cell_angle_beta                 68.478(6)
_cell_angle_gamma                73.697(5)
_cell_volume                     596.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1590
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.053
_cell_measurement_theta_min      2.304
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0724 before and 0.0377 after correction. The Ratio of minimum to maximum transmission is 0.7531. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3621
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.946
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2266
_reflns_number_total             2611
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.293
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.126
_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)+(0.0844P)²+5.3561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C10(H10)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.75926(8) 0.08655(7) 0.46744(6) 0.0212(2) Uani 1 1 d . . . . .
O1 O 0.0912(9) -0.0272(8) 0.3441(6) 0.0304(15) Uani 1 1 d . . . . .
O2 O 0.0177(11) 0.2072(9) 0.2709(8) 0.0437(18) Uani 1 1 d . . . . .
O3 O 0.3983(9) 0.0878(8) 0.3875(6) 0.0289(14) Uani 1 1 d . . . . .
O4 O 0.7264(10) 0.0213(9) 0.2661(7) 0.0337(15) Uani 1 1 d . . . . .
N1 N 0.5595(12) 0.2963(9) 0.5866(8) 0.0304(17) Uani 1 1 d . . . . .
N2 N 0.4478(15) 0.4874(9) 0.7407(9) 0.039(2) Uani 1 1 d . . . . .
C1 C 0.6135(17) 0.3921(12) 0.6491(11) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.3501(15) 0.3347(12) 0.6438(12) 0.040(2) Uani 1 1 d . . . . .
H2 H 0.269921 0.287146 0.620145 0.048 Uiso 1 1 calc R . . . .
C3 C 0.2830(17) 0.4509(13) 0.7383(13) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.149419 0.497842 0.792132 0.055 Uiso 1 1 calc R . . . .
C4 C 0.821(2) 0.3927(16) 0.6199(14) 0.057(3) Uani 1 1 d . . . . .
H4A H 0.867508 0.332611 0.691801 0.085 Uiso 1 1 calc GR . . . .
H4B H 0.826973 0.494649 0.625137 0.085 Uiso 1 1 calc GR . . . .
H4C H 0.904015 0.351158 0.523578 0.085 Uiso 1 1 calc GR . . . .
C5 C 0.441(2) 0.6093(13) 0.8348(13) 0.055(3) Uani 1 1 d . . . . .
H5A H 0.329548 0.695773 0.837052 0.065 Uiso 1 1 calc R . . . .
H5B H 0.563915 0.641363 0.790960 0.065 Uiso 1 1 calc R . . . .
C6 C 0.418(2) 0.5594(14) 0.9921(13) 0.063(4) Uani 1 1 d . . . . .
H6A H 0.401630 0.646604 1.048717 0.076 Uiso 1 1 calc R . . . .
H6B H 0.296346 0.526486 1.034574 0.076 Uiso 1 1 calc R . . . .
C7 C 0.1328(12) 0.0807(11) 0.2591(9) 0.0256(18) Uani 1 1 d . . . . .
C8 C 0.3277(12) 0.0429(9) 0.1276(9) 0.0208(16) Uani 1 1 d . . . . .
C9 C 0.5190(12) 0.0184(10) 0.1344(8) 0.0196(16) Uani 1 1 d . . . . .
C10 C 0.6876(12) -0.0242(10) 0.0083(9) 0.0220(17) Uani 1 1 d . . . . .
H10 H 0.814298 -0.040935 0.013857 0.026 Uiso 1 1 calc R . . . .
C11 C 0.5479(12) 0.0437(9) 0.2758(8) 0.0194(16) 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 O1 2.285(6) 1_655 ?
Cd1 O1 2.430(6) 2_656 ?
Cd1 O2 2.591(8) 1_655 ?
Cd1 O3 2.320(6) 2_656 ?
Cd1 O4 2.224(6) . ?
Cd1 N1 2.196(8) . ?
O1 C7 1.268(11) . ?
O2 C7 1.222(12) . ?
O3 C11 1.237(10) . ?
O4 C11 1.251(10) . ?
N1 C1 1.338(12) . ?
N1 C2 1.394(13) . ?
N2 C1 1.347(14) . ?
N2 C3 1.365(15) . ?
N2 C5 1.494(13) . ?
C1 C4 1.459(16) . ?
C2 C3 1.338(15) . ?
C5 C6 1.527(16) . ?
C6 C6 1.43(3) 2_667 ?
C7 C8 1.517(11) . ?
C8 C9 1.399(11) . ?
C8 C10 1.405(11) 2_655 ?
C9 C10 1.386(11) . ?
C9 C11 1.522(10) . ?

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 Cd1 O1 75.0(2) 1_655 2_656 ?
O1 Cd1 O2 100.7(2) 2_656 1_655 ?
O1 Cd1 O2 53.0(2) 1_655 1_655 ?
O1 Cd1 O3 110.3(2) 1_655 2_656 ?
O3 Cd1 O1 76.4(2) 2_656 2_656 ?
O3 Cd1 O2 162.7(2) 2_656 1_655 ?
O4 Cd1 O1 150.2(3) . 2_656 ?
O4 Cd1 O1 82.7(2) . 1_655 ?
O4 Cd1 O2 80.6(2) . 1_655 ?
O4 Cd1 O3 93.4(2) . 2_656 ?
N1 Cd1 O1 141.4(3) . 1_655 ?
N1 Cd1 O1 89.8(3) . 2_656 ?
N1 Cd1 O2 97.2(3) . 1_655 ?
N1 Cd1 O3 99.9(3) . 2_656 ?
N1 Cd1 O4 119.7(3) . . ?
Cd1 O1 Cd1 105.0(2) 1_455 2_656 ?
C7 O1 Cd1 116.8(5) . 2_656 ?
C7 O1 Cd1 97.9(5) . 1_455 ?
C7 O2 Cd1 84.8(6) . 1_455 ?
C11 O3 Cd1 119.4(6) . 2_656 ?
C11 O4 Cd1 113.9(5) . . ?
C1 N1 Cd1 125.7(7) . . ?
C1 N1 C2 106.1(9) . . ?
C2 N1 Cd1 126.4(7) . . ?
C1 N2 C3 108.4(9) . . ?
C1 N2 C5 126.8(11) . . ?
C3 N2 C5 124.8(10) . . ?
N1 C1 N2 109.5(9) . . ?
N1 C1 C4 124.6(10) . . ?
N2 C1 C4 125.9(10) . . ?
C3 C2 N1 109.0(10) . . ?
C2 C3 N2 107.0(9) . . ?
N2 C5 C6 113.1(9) . . ?
C6 C6 C5 115.6(14) 2_667 . ?
O1 C7 C8 116.7(8) . . ?
O2 C7 O1 123.6(8) . . ?
O2 C7 C8 119.4(8) . . ?
C9 C8 C7 124.6(7) . . ?
C9 C8 C10 118.6(7) . 2_655 ?
C10 C8 C7 116.7(7) 2_655 . ?
C8 C9 C11 121.8(7) . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 C11 118.5(7) . . ?
C9 C10 C8 121.8(7) . 2_655 ?
O3 C11 O4 125.4(7) . . ?
O3 C11 C9 119.1(7) . . ?
O4 C11 C9 115.4(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
