# 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 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_zhanghongb_0111_auto
_database_code_depnum_ccdc_archive 'CCDC 2115272'
loop_
_audit_author_name
_audit_author_address
'Wei Liu'
;Lanzhou University
China
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 Cd2 N2 O11, 2[H2O], 2[C3H7NO]'
_chemical_formula_sum            'C20 H30 Cd2 N4 O15'
_chemical_formula_weight         791.28
_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'
Cd Cd -0.8075 1.2024 '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'

_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.0648(5)
_cell_length_b                   17.3104(7)
_cell_length_c                   13.4411(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2807.13(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7293
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.4670
_cell_measurement_theta_min      2.0830
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.675
_diffrn_reflns_theta_min         2.058
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -32.00   0.50    7.61    --    3.64  -9.00 -63.00   66
  2  ω    -13.00  18.00   0.50    7.61    --    3.64 -99.00  60.00   62
  3  ω     -7.00  72.00   0.50    7.61    --    3.64  37.00-120.00  158
  4  ω     -9.00  17.00   0.50    7.61    --   -6.53 -99.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_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                2856
_reflns_number_total             3663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.00042(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3663
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-H5
 0.84 with sigma of 0.01
3.a Rotating group:
 O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 0.44603(2) 0.50669(2) 0.13217(2) 0.01886(8) Uani 1 1 d . . . . .
O5 O 0.500000 0.40963(12) 0.250000 0.0203(4) Uani 1 2 d DS T P . .
O4 O 0.54585(13) 0.57229(9) 0.52398(10) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.61245(14) 0.54245(9) 0.19839(10) 0.0250(4) Uani 1 1 d . . . . .
O6 O 0.29908(15) 0.43833(10) 0.07772(12) 0.0334(4) Uani 1 1 d . . . . .
H6A H 0.240633 0.468144 0.075695 0.050 Uiso 1 1 d R U . . .
H6B H 0.309783 0.424786 0.015782 0.050 Uiso 1 1 d R U . . .
O3 O 0.61792(18) 0.66668(11) 0.61757(11) 0.0374(5) Uani 1 1 d . . . . .
N1 N 0.64612(18) 0.62495(11) 0.36202(12) 0.0274(5) Uani 1 1 d . . . . .
O2 O 0.6972(2) 0.63047(12) 0.10348(13) 0.0642(8) Uani 1 1 d . . . . .
C7 C 0.60489(19) 0.63189(13) 0.53762(15) 0.0229(5) Uani 1 1 d . . . . .
C6 C 0.6641(2) 0.66323(13) 0.44673(15) 0.0285(5) Uani 1 1 d . . . . .
C1 C 0.6659(2) 0.60457(15) 0.18473(16) 0.0351(6) Uani 1 1 d . . . . .
C2 C 0.6929(3) 0.65017(14) 0.27750(16) 0.0372(7) Uani 1 1 d . . . . .
C3 C 0.7610(3) 0.71495(17) 0.27608(19) 0.0575(10) Uani 1 1 d . . . . .
H3 H 0.793109 0.732404 0.215574 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7314(3) 0.72833(15) 0.45119(18) 0.0413(7) Uani 1 1 d . . . . .
H5A H 0.742853 0.754770 0.512260 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7813(4) 0.75359(19) 0.36448(19) 0.0594(11) Uani 1 1 d . . . . .
H4 H 0.829165 0.797158 0.365526 0.071 Uiso 1 1 calc R U . . .
H5 H 0.544(2) 0.3805(14) 0.2192(19) 0.048(9) Uiso 1 1 d 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 O5 2.3991(15) . y
Cd1 O4 2.3883(14) 3_655 y
Cd1 O4 2.3312(14) 7_565 y
Cd1 O1 2.2819(16) . y
Cd1 O6 2.2536(17) . y
Cd1 N1 2.3307(19) 3_655 y
O5 H5 0.844(10) 3_655 ?
O5 H5 0.844(10) . ?
O4 C7 1.267(3) . ?
O1 C1 1.267(3) . ?
O6 H6A 0.8743 . ?
O6 H6B 0.8745 . ?
O3 C7 1.242(2) . ?
N1 C6 1.335(3) . ?
N1 C2 1.342(3) . ?
O2 C1 1.239(3) . ?
C7 C6 1.515(3) . ?
C6 C5 1.391(3) . ?
C1 C2 1.511(3) . ?
C2 C3 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C5 H5A 0.9500 . ?
C5 C4 1.383(3) . ?
C4 H4 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
O4 Cd1 O5 154.42(4) 3_655 . y
O4 Cd1 O5 82.00(4) 7_565 . y
O4 Cd1 O4 73.11(6) 7_565 3_655 y
O1 Cd1 O5 72.16(5) . . y
O1 Cd1 O4 87.01(5) . 7_565 y
O1 Cd1 O4 100.24(5) . 3_655 y
O1 Cd1 N1 99.70(7) . 3_655 y
O6 Cd1 O5 93.45(5) . . y
O6 Cd1 O4 84.03(6) . 7_565 y
O6 Cd1 O4 89.80(6) . 3_655 y
O6 Cd1 O1 164.01(6) . . y
O6 Cd1 N1 95.56(7) . 3_655 y
N1 Cd1 O5 136.26(5) 3_655 . y
N1 Cd1 O4 68.37(5) 3_655 3_655 y
N1 Cd1 O4 141.48(6) 3_655 7_565 y
Cd1 O5 Cd1 91.08(7) 3_655 . ?
Cd1 O5 H5 125(2) 3_655 . ?
Cd1 O5 H5 125(2) . 3_655 ?
Cd1 O5 H5 105.5(19) 3_655 3_655 ?
Cd1 O5 H5 105.5(19) . . ?
H5 O5 H5 106(4) . 3_655 ?
Cd1 O4 Cd1 106.89(6) 7_566 3_655 ?
C7 O4 Cd1 119.41(13) . 3_655 ?
C7 O4 Cd1 132.67(13) . 7_566 ?
Cd1 O1 Cd1 92.32(6) . 3_655 ?
C1 O1 Cd1 119.53(13) . 3_655 ?
C1 O1 Cd1 128.42(16) . . ?
Cd1 O6 H6A 109.6 . . ?
Cd1 O6 H6B 109.5 . . ?
H6A O6 H6B 104.3 . . ?
C6 N1 Cd1 118.99(14) . 3_655 ?
C6 N1 C2 119.5(2) . . ?
C2 N1 Cd1 120.98(14) . 3_655 ?
O4 C7 C6 116.09(18) . . ?
O3 C7 O4 126.24(19) . . ?
O3 C7 C6 117.67(19) . . ?
N1 C6 C7 115.69(19) . . ?
N1 C6 C5 122.3(2) . . ?
C5 C6 C7 122.05(19) . . ?
O1 C1 C2 115.68(19) . . ?
O2 C1 O1 126.1(2) . . ?
O2 C1 C2 118.2(2) . . ?
N1 C2 C1 116.0(2) . . ?
N1 C2 C3 121.5(2) . . ?
C3 C2 C1 122.5(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 H5A 120.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?

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 O4 C7 O3 -5.1(4) 7_566 . . . ?
Cd1 O4 C7 O3 -171.9(2) 3_655 . . . ?
Cd1 O4 C7 C6 175.35(15) 7_566 . . . ?
Cd1 O4 C7 C6 8.6(3) 3_655 . . . ?
Cd1 O1 C1 O2 -57.1(4) . . . . ?
Cd1 O1 C1 O2 -177.6(3) 3_655 . . . ?
Cd1 O1 C1 C2 122.9(2) . . . . ?
Cd1 O1 C1 C2 2.4(3) 3_655 . . . ?
Cd1 N1 C6 C7 -10.0(3) 3_655 . . . ?
Cd1 N1 C6 C5 170.9(2) 3_655 . . . ?
Cd1 N1 C2 C1 9.8(4) 3_655 . . . ?
Cd1 N1 C2 C3 -170.9(3) 3_655 . . . ?
O4 C7 C6 N1 0.8(3) . . . . ?
O4 C7 C6 C5 179.9(3) . . . . ?
O1 C1 C2 N1 -7.8(4) . . . . ?
O1 C1 C2 C3 172.9(3) . . . . ?
O3 C7 C6 N1 -178.8(2) . . . . ?
O3 C7 C6 C5 0.3(4) . . . . ?
N1 C6 C5 C4 -0.2(5) . . . . ?
N1 C2 C3 C4 0.5(6) . . . . ?
O2 C1 C2 N1 172.2(3) . . . . ?
O2 C1 C2 C3 -7.1(5) . . . . ?
C7 C6 C5 C4 -179.3(3) . . . . ?
C6 N1 C2 C1 -178.5(2) . . . . ?
C6 N1 C2 C3 0.8(5) . . . . ?
C6 C5 C4 C3 1.5(6) . . . . ?
C1 C2 C3 C4 179.8(3) . . . . ?
C2 N1 C6 C7 178.2(2) . . . . ?
C2 N1 C6 C5 -1.0(4) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 370 electrons were 
found in a volume of 1246Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[H2O], 2[C3H7NO] per Formula Unit 
which account for 400 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.701 622.6 185.2 '4 H2O,4 DMF'
2 0.500 0.000 -0.026 622.6 185.2 '4 H2O,4 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
