# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_HSB-W10
_database_code_depnum_ccdc_archive 'CCDC 2232670'
loop_
_audit_author_name
_audit_author_address
MengyiHuang
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-12-24 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H23 Cd N4 O4, 4(H2 O)'
_chemical_formula_sum            'C22 H31 Cd N4 O8'
_chemical_formula_weight         591.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cd'
_chemical_oxdiff_usercomment     'C H O N Cd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.1061 3.6794 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   9.7448(3)
_cell_length_b                   11.2596(3)
_cell_length_c                   14.0846(4)
_cell_angle_alpha                68.021(3)
_cell_angle_beta                 84.398(2)
_cell_angle_gamma                66.219(3)
_cell_volume                     1308.81(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11330
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      60.0960
_cell_measurement_theta_min      2.9390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.947
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -69.00   0.50    0.10    --  -78.14 148.00 -26.00   96
  2  ω     58.00  87.00   0.50    0.10    --   75.32  77.00  90.00   58
  3  ω    114.00 140.00   0.50    0.10    --   75.32  77.00  90.00   52
  4  ω     53.00 148.00   0.50    0.10    --   75.32  57.00 -60.00  190
  5  ω     51.00 110.00   0.50    0.10    --   75.32-124.00  89.00  118
  6  ω     90.00 124.00   0.50    0.10    --   75.32-148.00 -74.00   68
  7  ω    -98.00 -73.00   0.50    0.10    --  -78.14 124.00 168.00   50
  8  ω    -87.00  -5.00   0.50    0.10    --  -78.14  57.00  30.00  164
  9  ω   -104.00 -11.00   0.50    0.10    --  -78.14  77.00 -60.00  186
 10  ω   -149.00 -56.00   0.50    0.10    --  -78.14 -57.00 120.00  186
 11  ω     -7.00  19.00   0.50    0.05    --   -1.41 -99.00 150.00   52
 12  ω     -8.00  36.00   0.50    0.05    --   -1.41 -99.00  30.00   88
 13  ω     -5.00  30.00   0.50    0.05    --   -1.41 -99.00  60.00   70
 14  ω     -8.00  18.00   0.50    0.05    --   -1.41 -99.00-150.00   52
 15  ω     -5.00  32.00   0.50    0.05    --   -1.41 -99.00-180.00   74
 16  ω    -72.00  -2.00   0.50    0.05    --   -1.41 -57.00 -60.00  140
 17  ω     -8.00  38.00   0.50    0.05    --   -1.41 -99.00 -30.00   92
 18  ω     14.00 104.00   0.50    0.10    --   75.32 -77.00 120.00  180
 19  ω     -2.00  71.00   0.50    0.10    --   75.32 -38.00 150.00  146
 20  ω     71.00 104.00   0.50    0.10    --   75.32 -77.00 -90.00   66
 21  ω      2.00  53.00   0.50    0.10    --   75.32 -77.00 -90.00  102
 22  ω     89.00 114.00   0.50    0.10    --   75.32 125.00-150.00   50
 23  ω     82.00 107.00   0.50    0.10    --   75.32 148.00 -26.00   50
 24  ω    124.00 149.00   0.50    0.10    --   75.32 125.00-150.00   50
 25  ω    102.00 130.00   0.50    0.10    --   75.32 125.00 120.00   56
 26  ω     83.00 130.00   0.50    0.10    --   75.32 124.00 168.00   94
 27  ω   -151.00 -94.00   0.50    0.10    --  -78.14 -99.00 -60.00  114
 28  ω    -94.00 -64.00   0.50    0.10    --  -78.14-148.00 -74.00   60
 29  ω   -107.00 -82.00   0.50    0.10    --  -78.14-125.00  60.00   50
 30  ω   -132.00-107.00   0.50    0.10    --  -78.14-124.00  89.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0805811000
_diffrn_orient_matrix_UB_12      0.0601954000
_diffrn_orient_matrix_UB_13      0.0644935000
_diffrn_orient_matrix_UB_21      -0.0876965000
_diffrn_orient_matrix_UB_22      0.1081205000
_diffrn_orient_matrix_UB_23      -0.0794936000
_diffrn_orient_matrix_UB_31      -0.0919729000
_diffrn_orient_matrix_UB_32      -0.0649713000
_diffrn_orient_matrix_UB_33      0.0087358000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4252
_reflns_number_total             4620
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.104
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.053
_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)+(0.0735P)²+2.0720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O8(0.75) H8A(0.75) H8B(0.75) O9(0.5) H9C(0.5) H9D(0.5) O7(0.75)
 H7A(0.75) H7B(0.75)
3.a Riding coordinates:
 O8(H8A,H8B), O9(H9C,H9D), O7(H7A,H7B)
3.b Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
3.c Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
3.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B)
3.e Aromatic/amide H refined with riding coordinates:
 C21(H21), C13(H13), C14(H14), C22(H22), C12(H12), C18(H18), C11(H11),
 C17(H17), N3(H3), C5(H5), C6(H6), C8(H8), C7(H7)
;
_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 0.66950(3) 0.42153(3) 0.67083(2) 0.02195(13) Uani 1 1 d . . . . .
O3 O 0.5813(3) 0.6388(3) 0.5303(2) 0.0240(6) Uani 1 1 d . . . . .
O4 O 0.5492(3) 0.6498(3) 0.6850(2) 0.0248(6) Uani 1 1 d . . . . .
O1 O 0.7898(4) 0.2903(4) 0.5818(3) 0.0397(8) Uani 1 1 d . . . . .
N4 N -0.1074(4) 0.4568(4) 0.6766(3) 0.0238(7) Uani 1 1 d . . . . .
O2 O 0.7176(5) 0.1173(4) 0.6751(3) 0.0506(9) Uani 1 1 d . . . . .
N1 N 0.4403(4) 0.3942(4) 0.6812(3) 0.0283(8) Uani 1 1 d . . . . .
H1 H 0.439411 0.351117 0.630893 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5514(4) 0.7067(4) 0.5883(3) 0.0213(8) Uani 1 1 d . . . . .
C20 C 0.5222(4) 0.8595(4) 0.5425(3) 0.0215(8) Uani 1 1 d . . . . .
N2 N 0.6725(5) 0.2990(4) 0.8468(3) 0.0366(9) Uani 1 1 d . . . . .
H2 H 0.698373 0.348444 0.883759 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4895(5) 0.9380(4) 0.6044(3) 0.0282(9) Uani 1 1 d . . . . .
H21 H 0.482012 0.895644 0.675963 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1423(5) 0.4131(5) 0.6223(3) 0.0305(9) Uani 1 1 d . . . . .
H13 H 0.222305 0.367000 0.587829 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1590(5) 0.4995(4) 0.6661(3) 0.0278(9) Uani 1 1 d . . . . .
C9 C 0.3022(5) 0.5232(5) 0.6589(4) 0.0305(10) Uani 1 1 d . . . . .
H9A H 0.304346 0.588699 0.588914 0.037 Uiso 1 1 calc R U . . .
H9B H 0.301538 0.567924 0.707641 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0104(5) 0.3950(5) 0.6293(3) 0.0270(9) Uani 1 1 d . . . . .
H14 H 0.001880 0.335573 0.598954 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4679(5) 1.0765(4) 0.5627(3) 0.0287(9) Uani 1 1 d . . . . .
H22 H 0.446139 1.129006 0.605660 0.034 Uiso 1 1 calc R U . . .
C16 C 0.8996(6) 0.0812(5) 0.5510(4) 0.0418(12) Uani 1 1 d . . . . .
O5 O 0.5327(8) 0.6713(6) 0.8724(4) 0.102(2) Uani 1 1 d G . . . .
H5A H 0.583931 0.585783 0.912659 0.153 Uiso 1 1 d G U . . .
H5B H 0.547299 0.679000 0.808808 0.153 Uiso 1 1 d G U . . .
C15 C 0.7929(6) 0.1672(5) 0.6083(4) 0.0430(13) Uani 1 1 d . . . . .
C12 C -0.0915(5) 0.5383(5) 0.7190(4) 0.0365(11) Uani 1 1 d . . . . .
H12 H -0.173175 0.582175 0.753603 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7720(6) 0.1518(6) 0.8903(4) 0.0445(12) Uani 1 1 d . . . . .
H3A H 0.742965 0.099288 0.858929 0.053 Uiso 1 1 calc R U . . .
H3B H 0.759695 0.115437 0.964893 0.053 Uiso 1 1 calc R U . . .
C18 C 1.1103(6) 0.0407(6) 0.4454(5) 0.0468(13) Uani 1 1 d . . . . .
H18 H 1.185442 0.069220 0.408153 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0375(5) 0.5626(5) 0.7154(4) 0.0396(12) Uani 1 1 d . . . . .
H11 H 0.042754 0.622370 0.746619 0.047 Uiso 1 1 calc R U . . .
C1 C 0.4488(6) 0.2908(5) 0.7848(4) 0.0405(12) Uani 1 1 d . . . . .
H1A H 0.512727 0.196118 0.785712 0.049 Uiso 1 1 calc R U . . .
H1B H 0.346978 0.293811 0.802836 0.049 Uiso 1 1 calc R U . . .
C17 C 1.0100(6) 0.1193(5) 0.4966(5) 0.0456(13) Uani 1 1 d . . . . .
H17 H 1.017285 0.202006 0.494300 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9344(6) 0.1278(5) 0.8729(4) 0.0421(12) Uani 1 1 d . . . . .
N3 N 1.2389(6) 0.0765(6) 0.8458(5) 0.0734(18) Uani 1 1 d . . . . .
H3 H 1.334914 0.059608 0.838363 0.088 Uiso 1 1 calc R U . . .
C2 C 0.5132(6) 0.3192(6) 0.8634(4) 0.0457(13) Uani 1 1 d . . . . .
H2A H 0.453412 0.416204 0.859006 0.055 Uiso 1 1 calc R U . . .
H2B H 0.506076 0.255571 0.932985 0.055 Uiso 1 1 calc R U . . .
C5 C 1.0193(7) 0.0450(6) 0.8195(4) 0.0540(14) Uani 1 1 d . . . . .
H5 H 0.974658 0.003207 0.791610 0.065 Uiso 1 1 calc R U . . .
C6 C 1.1691(8) 0.0224(7) 0.8063(5) 0.0663(19) Uani 1 1 d . . . . .
H6 H 1.224552 -0.033325 0.767845 0.080 Uiso 1 1 calc R U . . .
C8 C 1.1555(8) 0.1570(7) 0.8969(5) 0.0630(18) Uani 1 1 d . . . . .
H8 H 1.202248 0.197152 0.924850 0.076 Uiso 1 1 calc R U . . .
C7 C 1.0055(7) 0.1851(6) 0.9113(5) 0.0499(13) Uani 1 1 d . . . . .
H7 H 0.951359 0.244005 0.947828 0.060 Uiso 1 1 calc R U . . .
O8 O 0.7660(13) -0.1444(7) 0.8145(8) 0.140(5) Uani 0.75 1 d . . P . .
H8A H 0.721224 -0.053992 0.795170 0.210 Uiso 0.75 1 d R U P . .
H8B H 0.826344 -0.176942 0.868181 0.210 Uiso 0.75 1 d R U P . .
O9 O 0.5349(9) -0.1112(10) 0.8904(6) 0.057(2) Uani 0.5 1 d . . P . .
H9C H 0.576474 -0.084956 0.833110 0.085 Uiso 0.5 1 d R U P . .
H9D H 0.526124 -0.188296 0.898900 0.085 Uiso 0.5 1 d R U P . .
O7 O 1.0095(11) -0.3678(10) 0.9358(7) 0.119(3) Uani 0.75 1 d . . P . .
H7A H 1.074721 -0.453780 0.960459 0.178 Uiso 0.75 1 d R U P . .
H7B H 0.926391 -0.374340 0.926169 0.178 Uiso 0.75 1 d R U P . .
O6 O 0.7001(7) 0.4046(6) 1.0100(4) 0.0915(19) Uani 1 1 d G . . . .
H6A H 0.777366 0.381806 1.049138 0.137 Uiso 1 1 d G U . . .
H6B H 0.645841 0.363515 1.050125 0.137 Uiso 1 1 d G 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 O3 2.378(3) . ?
Cd1 O4 2.435(3) . ?
Cd1 O1 2.198(3) . ?
Cd1 N4 2.377(3) 1_655 ?
Cd1 N1 2.358(3) . ?
Cd1 C19 2.734(4) . ?
Cd1 N2 2.338(4) . ?
O3 C19 1.256(5) . ?
O4 C19 1.272(5) . ?
O1 C15 1.282(6) . ?
N4 C14 1.342(5) . ?
N4 C12 1.328(6) . ?
O2 C15 1.241(7) . ?
N1 H1 1.0000 . ?
N1 C9 1.478(6) . ?
N1 C1 1.472(6) . ?
C19 C20 1.506(5) . ?
C20 C21 1.391(6) . ?
C20 C22 1.397(6) 2_676 ?
N2 H2 1.0000 . ?
N2 C3 1.457(7) . ?
N2 C2 1.484(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(6) . ?
C13 H13 0.9500 . ?
C13 C10 1.395(6) . ?
C13 C14 1.369(6) . ?
C10 C9 1.511(6) . ?
C10 C11 1.386(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C14 H14 0.9500 . ?
C22 H22 0.9500 . ?
C16 C15 1.509(7) . ?
C16 C18 1.397(7) 2_756 ?
C16 C17 1.377(8) . ?
O5 H5A 0.8700 . ?
O5 H5B 0.8696 . ?
C12 H12 0.9500 . ?
C12 C11 1.383(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.505(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.379(7) . ?
C11 H11 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(7) . ?
C17 H17 0.9500 . ?
C4 C5 1.378(8) . ?
C4 C7 1.374(8) . ?
N3 H3 0.8800 . ?
N3 C6 1.344(10) . ?
N3 C8 1.334(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.383(9) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.376(9) . ?
C7 H7 0.9500 . ?
O8 H8A 0.8704 . ?
O8 H8B 0.8699 . ?
O9 H9C 0.8695 . ?
O9 H9D 0.8694 . ?
O7 H7A 0.8698 . ?
O7 H7B 0.8697 . ?
O6 H6A 0.8695 . ?
O6 H6B 0.8697 . ?

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 54.72(9) . . ?
O3 Cd1 C19 27.32(11) . . ?
O4 Cd1 C19 27.71(11) . . ?
O1 Cd1 O3 97.13(12) . . ?
O1 Cd1 O4 150.51(12) . . ?
O1 Cd1 N4 87.10(12) . 1_655 ?
O1 Cd1 N1 98.97(13) . . ?
O1 Cd1 C19 123.20(13) . . ?
O1 Cd1 N2 114.69(15) . . ?
N4 Cd1 O3 86.93(11) 1_655 . ?
N4 Cd1 O4 83.10(10) 1_655 . ?
N4 Cd1 C19 81.35(11) 1_655 . ?
N1 Cd1 O3 94.49(11) . . ?
N1 Cd1 O4 92.55(11) . . ?
N1 Cd1 N4 173.52(12) . 1_655 ?
N1 Cd1 C19 97.03(12) . . ?
N2 Cd1 O3 148.09(13) . . ?
N2 Cd1 O4 94.08(12) . . ?
N2 Cd1 N4 96.55(13) . 1_655 ?
N2 Cd1 N1 78.93(14) . . ?
N2 Cd1 C19 121.79(14) . . ?
C19 O3 Cd1 92.3(2) . . ?
C19 O4 Cd1 89.4(2) . . ?
C15 O1 Cd1 120.4(4) . . ?
C14 N4 Cd1 117.8(3) . 1_455 ?
C12 N4 Cd1 125.3(3) . 1_455 ?
C12 N4 C14 116.9(4) . . ?
Cd1 N1 H1 107.6 . . ?
C9 N1 Cd1 116.2(2) . . ?
C9 N1 H1 107.6 . . ?
C1 N1 Cd1 104.6(3) . . ?
C1 N1 H1 107.6 . . ?
C1 N1 C9 112.9(4) . . ?
O3 C19 Cd1 60.3(2) . . ?
O3 C19 O4 122.1(4) . . ?
O3 C19 C20 119.1(4) . . ?
O4 C19 Cd1 62.9(2) . . ?
O4 C19 C20 118.7(3) . . ?
C20 C19 Cd1 167.3(3) . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 C22 119.1(4) . 2_676 ?
C22 C20 C19 120.2(4) 2_676 . ?
Cd1 N2 H2 107.6 . . ?
C3 N2 Cd1 119.1(3) . . ?
C3 N2 H2 107.6 . . ?
C3 N2 C2 111.0(4) . . ?
C2 N2 Cd1 103.4(3) . . ?
C2 N2 H2 107.6 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C10 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C10 119.9(4) . . ?
C13 C10 C9 121.3(4) . . ?
C11 C10 C13 116.6(4) . . ?
C11 C10 C9 122.1(4) . . ?
N1 C9 C10 113.8(3) . . ?
N1 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N4 C14 C13 123.4(4) . . ?
N4 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C20 C22 H22 119.8 2_676 . ?
C21 C22 C20 120.4(4) . 2_676 ?
C21 C22 H22 119.8 . . ?
C18 C16 C15 120.2(5) 2_756 . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 C18 118.9(5) . 2_756 ?
H5A O5 H5B 109.5 . . ?
O1 C15 C16 114.4(5) . . ?
O2 C15 O1 125.3(5) . . ?
O2 C15 C16 120.3(5) . . ?
N4 C12 H12 118.3 . . ?
N4 C12 C11 123.5(4) . . ?
C11 C12 H12 118.3 . . ?
N2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
N2 C3 C4 112.3(4) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C16 C18 H18 120.3 2_756 . ?
C17 C18 C16 119.3(6) . 2_756 ?
C17 C18 H18 120.3 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.1(4) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C16 C17 C18 121.8(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C5 C4 C3 121.6(5) . . ?
C7 C4 C3 121.4(5) . . ?
C7 C4 C5 117.0(5) . . ?
C6 N3 H3 121.7 . . ?
C8 N3 H3 121.7 . . ?
C8 N3 C6 116.7(6) . . ?
N2 C2 C1 111.4(4) . . ?
N2 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(7) . . ?
C6 C5 H5 119.8 . . ?
N3 C6 C5 122.4(7) . . ?
N3 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N3 C8 H8 118.1 . . ?
N3 C8 C7 123.7(7) . . ?
C7 C8 H8 118.1 . . ?
C4 C7 C8 119.8(6) . . ?
C4 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
H8A O8 H8B 109.5 . . ?
H9C O9 H9D 109.6 . . ?
H7A O7 H7B 104.5 . . ?
H6A O6 H6B 104.6 . . ?

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 C19 O4 -12.4(4) . . . . ?
Cd1 O3 C19 C20 165.4(3) . . . . ?
Cd1 O4 C19 O3 12.1(4) . . . . ?
Cd1 O4 C19 C20 -165.7(3) . . . . ?
Cd1 O1 C15 O2 9.0(7) . . . . ?
Cd1 O1 C15 C16 -170.6(3) . . . . ?
Cd1 N4 C14 C13 176.4(3) 1_455 . . . ?
Cd1 N4 C12 C11 -176.0(4) 1_455 . . . ?
Cd1 N1 C9 C10 179.6(3) . . . . ?
Cd1 N1 C1 C2 42.5(5) . . . . ?
Cd1 C19 C20 C21 -95.9(13) . . . . ?
Cd1 C19 C20 C22 82.2(13) . . . 2_676 ?
Cd1 N2 C3 C4 59.1(5) . . . . ?
Cd1 N2 C2 C1 47.7(5) . . . . ?
O3 C19 C20 C21 -179.6(4) . . . . ?
O3 C19 C20 C22 -1.5(6) . . . 2_676 ?
O4 C19 C20 C21 -1.7(6) . . . . ?
O4 C19 C20 C22 176.4(4) . . . 2_676 ?
N4 C12 C11 C10 -0.4(8) . . . . ?
N1 C1 C2 N2 -65.9(6) . . . . ?
C19 C20 C21 C22 177.8(4) . . . . ?
C20 C21 C22 C20 0.3(7) . . . 2_676 ?
N2 C3 C4 C5 -120.4(5) . . . . ?
N2 C3 C4 C7 60.9(7) . . . . ?
C13 C10 C9 N1 -45.2(6) . . . . ?
C13 C10 C11 C12 -0.1(7) . . . . ?
C10 C13 C14 N4 0.1(7) . . . . ?
C9 N1 C1 C2 -84.7(5) . . . . ?
C9 C10 C11 C12 179.4(5) . . . . ?
C14 N4 C12 C11 0.7(7) . . . . ?
C14 C13 C10 C9 -179.3(4) . . . . ?
C14 C13 C10 C11 0.2(7) . . . . ?
C22 C20 C21 C22 -0.3(7) 2_676 . . . ?
C16 C18 C17 C16 -0.2(9) 2_756 . . . ?
C15 C16 C17 C18 178.8(5) . . . . ?
C12 N4 C14 C13 -0.6(7) . . . . ?
C3 N2 C2 C1 -81.1(5) . . . . ?
C3 C4 C5 C6 -178.8(5) . . . . ?
C3 C4 C7 C8 177.8(5) . . . . ?
C18 C16 C15 O1 -165.3(5) 2_756 . . . ?
C18 C16 C15 O2 15.1(7) 2_756 . . . ?
C18 C16 C17 C18 0.2(9) 2_756 . . . ?
C11 C10 C9 N1 135.3(5) . . . . ?
C1 N1 C9 C10 -59.5(5) . . . . ?
C17 C16 C15 O1 16.2(7) . . . . ?
C17 C16 C15 O2 -163.5(5) . . . . ?
C4 C5 C6 N3 1.4(9) . . . . ?
N3 C8 C7 C4 0.6(10) . . . . ?
C2 N2 C3 C4 178.9(4) . . . . ?
C5 C4 C7 C8 -0.9(8) . . . . ?
C6 N3 C8 C7 0.7(10) . . . . ?
C8 N3 C6 C5 -1.7(9) . . . . ?
C7 C4 C5 C6 0.0(8) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.546
_oxdiff_exptl_absorpt_empirical_full_min 0.584
