# Electronic Supplementary Material (ESI) for ChemComm.
# 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_exp_2495
_database_code_depnum_ccdc_archive 'CCDC 2123501'
loop_
_audit_author_name
_audit_author_address
'Siqin Wu'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.125(C18 H18 Cd2 Cl4 N2 O10), 0.25(H2 O)'
_chemical_formula_sum            'C2.25 H2.75 Cd0.25 Cl0.50 N0.25 O1.50'
_chemical_formula_weight         103.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNHOCdCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.13035(13)
_cell_length_b                   9.45773(18)
_cell_length_c                   10.76925(13)
_cell_angle_alpha                97.5378(13)
_cell_angle_beta                 107.1123(13)
_cell_angle_gamma                114.8620(17)
_cell_volume                     686.37(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6233
_cell_measurement_temperature    300
_cell_measurement_theta_max      76.1710
_cell_measurement_theta_min      4.4620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64091
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7604
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.375
_diffrn_reflns_theta_min         4.494
_diffrn_ambient_temperature      300
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 119.00   0.50    0.05    --   46.95  38.00  64.00  168
  2  ω    129.00 178.00   0.50    0.05    --  104.75  30.00 150.00   98
  3  ω     93.00 123.00   0.50    0.05    --  104.75  30.00 150.00   60
  4  ω    118.00 157.00   0.50    0.05    --  104.75  38.00  64.00   78
  5  ω    127.00 165.00   0.50    0.05    --  104.75  45.00 -90.00   76
  6  ω     92.00 132.00   0.50    0.05    --  104.75  30.00-180.00   80
  7  ω    138.00 163.00   0.50    0.05    --  104.75  30.00-180.00   50
  8  ω     60.00  86.00   0.50    0.05    --  104.75 -94.00-150.00   52
  9  ω     38.00  68.00   0.50    0.05    --  104.75-125.00 -90.00   60
 10  ω     69.00  95.00   0.50    0.05    --   46.95-125.00 -90.00   52
 11  ω     77.00 106.00   0.50    0.05    --  104.75-125.00 -90.00   58
 12  ω     77.00 107.00   0.50    0.05    --  104.75-125.00  30.00   60
 13  ω     82.00 116.00   0.50    0.05    --  104.75-125.00  60.00   68
 14  ω     37.00  79.00   0.50    0.05    --  104.75-125.00  60.00   84
 15  ω     35.00  60.00   0.50    0.05    --  104.75-125.00  30.00   50
 16  ω     32.00  58.00   0.50    0.05    --  104.75 -94.00  60.00   52
 17  ω     70.00 102.00   0.50    0.05    --  104.75 -94.00  60.00   64
 18  ω     38.00  64.00   0.50    0.05    --  104.75 -94.00 -90.00   52
 19  ω     46.00  73.00   0.50    0.05    --  104.75 -61.00 -30.00   54
 20  ω     33.00  71.00   0.50    0.05    --  104.75 -61.00 -60.00   76
 21  ω     36.00  63.00   0.50    0.05    --  104.75 -61.00  30.00   54
 22  ω     38.00  73.00   0.50    0.05    --  104.75 -61.00  60.00   70
 23  ω     38.00  64.00   0.50    0.05    --  104.75 -61.00 150.00   52
 24  ω    131.00 178.00   0.50    0.05    --  104.75 125.00-120.00   94
 25  ω    -26.00  41.00   0.50    0.05    --   46.95 -38.00 -90.00  134
 26  ω    -23.00  28.00   0.50    0.05    --   46.95 -19.00 120.00  102
 27  ω    103.00 129.00   0.50    0.05    --  104.75 125.00-120.00   52
 28  ω    -78.00 -12.00   0.50    0.05    --  -46.95 125.00-180.00  132
 29  ω   -117.00 -32.00   0.50    0.05    -- -102.00 125.00 -90.00  170
 30  ω    -71.00 -46.00   0.50    0.05    -- -102.00 125.00-180.00   50
 31  ω   -117.00 -77.00   0.50    0.05    -- -102.00 125.00-180.00   80
 32  ω   -103.00 -38.00   0.50    0.05    -- -102.00  77.00-150.00  130
 33  ω    -57.00 -32.00   0.50    0.05    -- -102.00  61.00 -90.00   50
 34  ω    -95.00 -70.00   0.50    0.05    -- -102.00  77.00 -30.00   50
 35  ω    -34.00  25.00   0.50    0.05    --  -46.95  38.00  64.00  118
 36  ω   -120.00 -40.00   0.50    0.05    --  -46.95 -38.00 -90.00  160
 37  ω   -175.00 -96.00   0.50    0.05    -- -102.00 -38.00 -90.00  158
 38  ω   -163.00 -96.00   0.50    0.05    -- -102.00 -45.00  60.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1357034000
_diffrn_orient_matrix_UB_12      0.0072446000
_diffrn_orient_matrix_UB_13      -0.0759549000
_diffrn_orient_matrix_UB_21      0.0653278000
_diffrn_orient_matrix_UB_22      0.1820216000
_diffrn_orient_matrix_UB_23      0.0163413000
_diffrn_orient_matrix_UB_31      0.1693517000
_diffrn_orient_matrix_UB_32      0.0457571000
_diffrn_orient_matrix_UB_33      0.1359637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2618
_reflns_number_total             2725
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.2294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4)
2.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C1(H1a,H1b,H1c)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.18921(3) 0.66029(2) 0.66862(2) 0.03774(9) Uani 1 1 d . . . . .
Cl1 Cl 0.20715(11) 0.75794(10) 0.90451(8) 0.04811(18) Uani 1 1 d . . . . .
Cl2 Cl 0.17734(11) 0.52414(10) 0.43380(8) 0.04677(18) Uani 1 1 d . . . . .
O4 O 0.4194(3) 1.1586(3) 0.6066(2) 0.0430(5) Uani 1 1 d . . . . .
O1 O 0.7495(3) 0.6531(3) 0.8722(2) 0.0467(5) Uani 1 1 d . . . . .
O2 O 0.4269(3) 0.5685(3) 0.7747(2) 0.0441(5) Uani 1 1 d . . . . .
O5 O 1.0766(3) 1.2046(3) 0.8064(3) 0.0509(6) Uani 1 1 d . . . . .
H5 H 1.156481 1.178182 0.846769 0.076 Uiso 1 1 calc R U . . .
O3 O 0.2064(3) 0.9083(3) 0.6011(2) 0.0438(5) Uani 1 1 d . . . . .
C6 C 0.7400(4) 1.1185(3) 0.7220(3) 0.0368(6) Uani 1 1 d . . . . .
H6 H 0.763097 1.215910 0.701506 0.044 Uiso 1 1 calc R U . . .
N1 N 0.5095(3) 0.8567(3) 0.7208(2) 0.0320(5) Uani 1 1 d . . . . .
C2 C 0.5978(4) 0.6695(3) 0.8077(3) 0.0347(6) Uani 1 1 d . . . . .
C4 C 0.8542(4) 0.9429(4) 0.8131(3) 0.0373(6) Uani 1 1 d . . . . .
H4 H 0.954544 0.920559 0.854412 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3723(4) 1.0156(3) 0.6289(3) 0.0352(6) Uani 1 1 d . . . . .
C5 C 0.8959(4) 1.0902(4) 0.7827(3) 0.0370(6) Uani 1 1 d . . . . .
C7 C 0.5511(4) 0.9989(3) 0.6932(3) 0.0319(5) Uani 1 1 d . . . . .
C3 C 0.6587(4) 0.8308(3) 0.7798(3) 0.0325(5) Uani 1 1 d . . . . .
O6 O 1.3521(4) 1.1250(3) 0.9106(3) 0.0597(6) Uani 1 1 d G . . . .
H6A H 1.474193 1.178394 0.960357 0.090 Uiso 1 1 d G U . . .
H6B H 1.317756 1.028238 0.914982 0.090 Uiso 1 1 d G U . . .
C9 C 0.2609(6) 1.1949(5) 0.5495(4) 0.0519(8) Uani 1 1 d . . . . .
H9A H 0.160372 1.107449 0.469792 0.078 Uiso 1 1 calc R U . . .
H9B H 0.311507 1.294423 0.525635 0.078 Uiso 1 1 calc R U . . .
H9C H 0.206271 1.206745 0.615502 0.078 Uiso 1 1 calc R U . . .
C1 C 0.7134(6) 0.5015(4) 0.9053(4) 0.0577(9) Uani 1 1 d . . . . .
H1A H 0.624292 0.411131 0.824782 0.086 Uiso 1 1 calc R U . . .
H1B H 0.656616 0.493404 0.972340 0.086 Uiso 1 1 calc R U . . .
H1C H 0.835308 0.499699 0.940502 0.086 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 Cl1 2.5260(8) . ?
Cd1 Cl2 2.6381(8) . ?
Cd1 Cl2 2.5160(8) 2_566 ?
Cd1 O2 2.483(2) . ?
Cd1 O3 2.506(2) . ?
Cd1 N1 2.312(2) . ?
O4 C8 1.319(3) . ?
O4 C9 1.455(4) . ?
O1 C2 1.308(3) . ?
O1 C1 1.453(4) . ?
O2 C2 1.213(4) . ?
O5 H5 0.8200 . ?
O5 C5 1.328(4) . ?
O3 C8 1.212(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.396(4) . ?
C6 C7 1.379(4) . ?
N1 C7 1.340(3) . ?
N1 C3 1.331(4) . ?
C2 C3 1.495(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(4) . ?
C4 C3 1.388(4) . ?
C8 C7 1.500(4) . ?
O6 H6A 0.8499 . ?
O6 H6B 0.8501 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
Cl1 Cd1 Cl2 171.73(3) . . ?
Cl2 Cd1 Cl1 95.36(3) 2_566 . ?
Cl2 Cd1 Cl2 84.60(3) 2_566 . ?
O2 Cd1 Cl1 86.87(6) . . ?
O2 Cd1 Cl2 123.10(5) . 2_566 ?
O2 Cd1 Cl2 86.25(6) . . ?
O2 Cd1 O3 136.56(7) . . ?
O3 Cd1 Cl1 95.67(6) . . ?
O3 Cd1 Cl2 99.90(5) . 2_566 ?
O3 Cd1 Cl2 92.48(6) . . ?
N1 Cd1 Cl1 92.54(6) . . ?
N1 Cd1 Cl2 89.20(6) . . ?
N1 Cd1 Cl2 166.18(6) . 2_566 ?
N1 Cd1 O2 68.59(7) . . ?
N1 Cd1 O3 67.98(7) . . ?
Cd1 Cl2 Cd1 95.40(3) 2_566 . ?
C8 O4 C9 117.7(3) . . ?
C2 O1 C1 118.3(3) . . ?
C2 O2 Cd1 113.91(18) . . ?
C5 O5 H5 109.5 . . ?
C8 O3 Cd1 114.14(18) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C7 C6 C5 118.5(3) . . ?
C7 N1 Cd1 121.55(18) . . ?
C3 N1 Cd1 120.41(18) . . ?
C3 N1 C7 118.0(2) . . ?
O1 C2 C3 111.9(2) . . ?
O2 C2 O1 125.2(3) . . ?
O2 C2 C3 122.9(2) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
O4 C8 C7 111.6(2) . . ?
O3 C8 O4 125.5(3) . . ?
O3 C8 C7 122.9(2) . . ?
O5 C5 C6 117.8(3) . . ?
O5 C5 C4 123.5(3) . . ?
C6 C5 C4 118.7(3) . . ?
C6 C7 C8 123.4(2) . . ?
N1 C7 C6 123.2(3) . . ?
N1 C7 C8 113.4(2) . . ?
N1 C3 C2 114.1(2) . . ?
N1 C3 C4 123.4(3) . . ?
C4 C3 C2 122.5(2) . . ?
H6A O6 H6B 104.5 . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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 O2 C2 O1 175.9(2) . . . . ?
Cd1 O2 C2 C3 -3.2(3) . . . . ?
Cd1 O3 C8 O4 -178.4(2) . . . . ?
Cd1 O3 C8 C7 2.2(3) . . . . ?
Cd1 N1 C7 C6 -179.6(2) . . . . ?
Cd1 N1 C7 C8 0.9(3) . . . . ?
Cd1 N1 C3 C2 -0.5(3) . . . . ?
Cd1 N1 C3 C4 179.6(2) . . . . ?
O4 C8 C7 C6 -1.2(4) . . . . ?
O4 C8 C7 N1 178.3(2) . . . . ?
O1 C2 C3 N1 -176.6(2) . . . . ?
O1 C2 C3 C4 3.4(4) . . . . ?
O2 C2 C3 N1 2.6(4) . . . . ?
O2 C2 C3 C4 -177.4(3) . . . . ?
O3 C8 C7 C6 178.3(3) . . . . ?
O3 C8 C7 N1 -2.2(4) . . . . ?
C5 C6 C7 N1 0.2(4) . . . . ?
C5 C6 C7 C8 179.6(3) . . . . ?
C5 C4 C3 N1 -0.1(4) . . . . ?
C5 C4 C3 C2 179.9(3) . . . . ?
C7 C6 C5 O5 178.1(3) . . . . ?
C7 C6 C5 C4 -0.7(4) . . . . ?
C7 N1 C3 C2 179.5(2) . . . . ?
C7 N1 C3 C4 -0.5(4) . . . . ?
C3 N1 C7 C6 0.4(4) . . . . ?
C3 N1 C7 C8 -179.1(2) . . . . ?
C3 C4 C5 O5 -178.1(3) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C9 O4 C8 O3 3.0(4) . . . . ?
C9 O4 C8 C7 -177.5(2) . . . . ?
C1 O1 C2 O2 1.4(5) . . . . ?
C1 O1 C2 C3 -179.4(3) . . . . ?


_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 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.762
####################################################################### 
# 
# 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_20201201-5
_database_code_depnum_ccdc_archive 'CCDC 2123507'
loop_
_audit_author_name
_audit_author_address
'Siqin Wu'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2020-12-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.121(C21 H17 Cd N5 O11)'
_chemical_formula_sum            'C2.55 H2.06 Cd0.12 N0.61 O1.33'
_chemical_formula_weight         76.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONCd
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.4639(4)
_cell_length_b                   14.5590(4)
_cell_length_c                   14.1126(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.388(3)
_cell_angle_gamma                90
_cell_volume                     2316.85(13)
_cell_formula_units_Z            33
_cell_measurement_reflns_used    10021
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7140
_cell_measurement_theta_min      4.3530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16419
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.268
_diffrn_reflns_theta_min         4.401
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     58.00 114.00   0.50    0.05    --   46.95  61.00 -83.00  112
  2  ω     89.00 159.00   0.50    0.06    --  104.75  61.00 -83.00  140
  3  ω    117.00 177.00   0.50    0.06    --  104.75  45.00-150.00  120
  4  ω     93.00 177.00   0.50    0.06    --  104.75  15.00-180.00  168
  5  ω     38.00  72.00   0.50    0.06    --  104.75 -61.00 -60.00   68
  6  ω     32.00  62.00   0.50    0.06    --  104.75 -77.00  30.00   60
  7  ω     76.00 108.00   0.50    0.06    --  104.75 -77.00  30.00   64
  8  ω     33.00  73.00   0.50    0.06    --  104.75 -61.00 137.00   80
  9  ω    -25.00  62.00   0.50    0.05    --   46.95 -61.00 137.00  174
 10  ω     36.00  72.00   0.50    0.06    --  104.75 -61.00-180.00   72
 11  ω     71.00 104.00   0.50    0.06    --  104.75 -94.00 -90.00   66
 12  ω    -57.00  25.00   0.50    0.05    --  -46.95  61.00 -83.00  164
 13  ω    -67.00 -39.00   0.50    0.06    -- -102.00  61.00 -90.00   56
 14  ω    -61.00 -36.00   0.50    0.06    -- -102.00  61.00-150.00   50
 15  ω    -62.00 -29.00   0.50    0.06    -- -102.00  61.00 -83.00   66
 16  ω    -69.00 -44.00   0.50    0.06    -- -102.00  61.00-120.00   50
 17  ω    -68.00 -29.00   0.50    0.06    -- -102.00  61.00 -30.00   78
 18  ω    -54.00 -29.00   0.50    0.06    -- -102.00  61.00  30.00   50
 19  ω    -56.00 -31.00   0.50    0.06    -- -102.00  61.00 120.00   50
 20  ω   -158.00-132.00   0.50    0.06    -- -102.00 -45.00  30.00   52
 21  ω   -168.00-143.00   0.50    0.06    -- -102.00 -61.00 137.00   50
 22  ω    -99.00 -74.00   0.50    0.05    --  -46.95 -61.00 137.00   50
 23  ω   -130.00 -91.00   0.50    0.06    -- -102.00 -45.00  30.00   78
 24  ω   -115.00 -74.00   0.50    0.05    --  -46.95-125.00 -90.00   82
 25  ω   -118.00 -89.00   0.50    0.05    --  -46.95-125.00-120.00   58
 26  ω   -169.00-119.00   0.50    0.06    -- -102.00 -94.00-120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1035827000
_diffrn_orient_matrix_UB_12      -0.0679749000
_diffrn_orient_matrix_UB_13      0.0018239000
_diffrn_orient_matrix_UB_21      -0.0169523000
_diffrn_orient_matrix_UB_22      -0.0343796000
_diffrn_orient_matrix_UB_23      0.0998306000
_diffrn_orient_matrix_UB_31      -0.0874708000
_diffrn_orient_matrix_UB_32      -0.0734277000
_diffrn_orient_matrix_UB_33      -0.0484710000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4290
_reflns_number_total             4672
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.068
_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)+(0.0839P)²+6.0637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1506
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C19(H19), C21(H21), C23(H23), C26(H26),
 C29(H29), C30(H30), C33(H33)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
2.c Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.05299(3) 0.23632(2) 0.85419(2) 0.03636(15) Uani 1 1 d . . . . .
O4 O 0.0587(4) 0.1771(2) 0.6874(2) 0.0496(9) Uani 1 1 d . . . . .
N6 N 0.1144(4) 0.3650(3) 0.9503(3) 0.0355(8) Uani 1 1 d . . . . .
O7 O 0.1027(3) 0.0565(2) 0.6043(2) 0.0444(8) Uani 1 1 d . . . . .
O8 O 0.1490(3) 0.0382(3) 1.1036(2) 0.0469(9) Uani 1 1 d . . . . .
O9 O 0.2359(4) -0.1838(2) 0.8583(3) 0.0459(8) Uani 1 1 d . . . . .
H9 H 0.232443 -0.203503 0.803371 0.069 Uiso 1 1 calc R U . . .
O10 O 0.0813(4) 0.1629(3) 1.0190(3) 0.0492(9) Uani 1 1 d . . . . .
N11 N 0.0150(3) 0.3690(3) 0.7580(3) 0.0338(8) Uani 1 1 d . . . . .
N13 N 0.1118(4) 0.0821(3) 0.8541(3) 0.0354(8) Uani 1 1 d . . . . .
C14 C 0.0460(4) 0.4501(3) 0.8037(3) 0.0326(9) Uani 1 1 d . . . . .
C15 C 0.1628(5) 0.3634(4) 1.0436(3) 0.0413(11) Uani 1 1 d . . . . .
H15 H 0.174440 0.306783 1.074387 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1697(4) -0.0473(3) 0.7688(4) 0.0378(10) Uani 1 1 d . . . . .
H16 H 0.179167 -0.073041 0.710364 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1819(4) -0.0553(3) 0.9399(4) 0.0392(11) Uani 1 1 d . . . . .
H17 H 0.199488 -0.086408 0.998339 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1975(4) -0.0978(3) 0.8545(3) 0.0369(10) Uani 1 1 d . . . . .
C19 C -0.0311(4) 0.3708(4) 0.6646(3) 0.0350(10) Uani 1 1 d . . . . .
H19 H -0.051560 0.315526 0.633012 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1281(4) 0.0407(3) 0.7729(3) 0.0348(10) Uani 1 1 d . . . . .
C21 C 0.0627(5) 0.6184(3) 0.8084(4) 0.0398(10) Uani 1 1 d . . . . .
H21 H 0.051077 0.674582 0.776844 0.048 Uiso 1 1 calc R U . . .
C23 C -0.0198(4) 0.5346(3) 0.6567(3) 0.0352(10) Uani 1 1 d . . . . .
H23 H -0.031289 0.589472 0.622561 0.042 Uiso 1 1 calc R U . . .
C24 C 0.0986(4) 0.4475(3) 0.9055(3) 0.0340(9) Uani 1 1 d . . . . .
C25 C 0.1395(4) 0.0345(3) 0.9361(3) 0.0345(10) Uani 1 1 d . . . . .
C26 C 0.1104(5) 0.6161(3) 0.9025(4) 0.0427(11) Uani 1 1 d . . . . .
H26 H 0.131369 0.670877 0.934944 0.051 Uiso 1 1 calc R U . . .
C27 C 0.0292(4) 0.5347(3) 0.7556(3) 0.0341(9) Uani 1 1 d . . . . .
C28 C 0.1298(5) 0.5310(3) 0.9540(3) 0.0390(10) Uani 1 1 d . . . . .
C29 C -0.0502(4) 0.4528(3) 0.6117(3) 0.0366(10) Uani 1 1 d . . . . .
H29 H -0.083263 0.451401 0.546507 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1969(5) 0.4427(4) 1.0972(4) 0.0456(12) Uani 1 1 d . . . . .
H30 H 0.230648 0.438714 1.162093 0.055 Uiso 1 1 calc R U . . .
C31 C 0.0928(5) 0.0995(3) 0.6842(3) 0.0382(10) Uani 1 1 d . . . . .
C33 C 0.1797(5) 0.5265(4) 1.0524(4) 0.0443(12) Uani 1 1 d . . . . .
H33 H 0.200975 0.580128 1.087025 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1205(4) 0.0855(3) 1.0236(3) 0.0386(10) Uani 1 1 d . . . . .
C35 C 0.0628(6) 0.1118(4) 0.5173(4) 0.0551(14) Uani 1 1 d . . . . .
H35A H 0.062816 0.074507 0.461146 0.083 Uiso 1 1 calc R U . . .
H35B H 0.115604 0.162857 0.516345 0.083 Uiso 1 1 calc R U . . .
H35C H -0.015919 0.134091 0.517462 0.083 Uiso 1 1 calc R U . . .
C36 C 0.1407(6) 0.0879(5) 1.1918(4) 0.0604(16) Uani 1 1 d . . . . .
H36A H 0.068567 0.122850 1.182453 0.091 Uiso 1 1 calc R U . . .
H36B H 0.207264 0.128655 1.207511 0.091 Uiso 1 1 calc R U . . .
H36C H 0.140979 0.044988 1.243457 0.091 Uiso 1 1 calc R U . . .
O O -0.1378(5) 0.2479(4) 0.8999(4) 0.0743(15) Uani 1 1 d . . . . .
N1 N 0.3419(4) 0.2444(3) 0.8807(3) 0.0408(10) Uani 1 1 d . . . . .
N3 N -0.2013(4) 0.2092(4) 0.8308(3) 0.0530(12) Uani 1 1 d . . . . .
O2 O -0.1442(5) 0.1788(5) 0.7693(4) 0.0938(19) Uani 1 1 d . . . . .
O1 O -0.3068(5) 0.2024(6) 0.8207(5) 0.111(2) Uani 1 1 d . . . . .
O3 O 0.2477(3) 0.2559(2) 0.8152(3) 0.0413(8) Uani 1 1 d . . . . .
O6 O 0.4379(4) 0.2708(3) 0.8625(3) 0.0520(10) Uani 1 1 d . . . . .
O5 O 0.3293(4) 0.2071(3) 0.9570(3) 0.0548(10) 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 O4 2.519(4) . ?
Cd1 N6 2.346(4) . ?
Cd1 O10 2.527(4) . ?
Cd1 N11 2.356(4) . ?
Cd1 N13 2.344(4) . ?
Cd1 O 2.396(6) . ?
Cd1 O2 2.504(5) . ?
Cd1 O3 2.411(4) . ?
O4 C31 1.199(6) . ?
N6 C15 1.334(6) . ?
N6 C24 1.354(6) . ?
O7 C31 1.313(6) . ?
O7 C35 1.470(6) . ?
O8 C34 1.313(6) . ?
O8 C36 1.457(7) . ?
O9 H9 0.8200 . ?
O9 C18 1.326(6) . ?
O10 C34 1.210(6) . ?
N11 C14 1.361(6) . ?
N11 C19 1.329(6) . ?
N13 C20 1.337(6) . ?
N13 C25 1.337(6) . ?
C14 C24 1.456(6) . ?
C14 C27 1.403(6) . ?
C15 H15 0.9300 . ?
C15 C30 1.397(7) . ?
C16 H16 0.9300 . ?
C16 C18 1.401(6) . ?
C16 C20 1.373(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(7) . ?
C17 C25 1.393(7) . ?
C19 H19 0.9300 . ?
C19 C29 1.404(7) . ?
C20 C31 1.509(6) . ?
C21 H21 0.9300 . ?
C21 C26 1.342(7) . ?
C21 C27 1.443(7) . ?
C23 H23 0.9300 . ?
C23 C27 1.407(6) . ?
C23 C29 1.365(7) . ?
C24 C28 1.409(7) . ?
C25 C34 1.490(7) . ?
C26 H26 0.9300 . ?
C26 C28 1.433(7) . ?
C28 C33 1.404(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C33 1.372(7) . ?
C33 H33 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O N3 1.242(7) . ?
N1 O3 1.299(6) . ?
N1 O6 1.236(7) . ?
N1 O5 1.238(6) . ?
N3 O2 1.258(8) . ?
N3 O1 1.196(7) . ?

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 O10 134.00(12) . . ?
N6 Cd1 O4 139.29(13) . . ?
N6 Cd1 O10 80.25(13) . . ?
N6 Cd1 N11 71.52(14) . . ?
N6 Cd1 O 88.93(15) . . ?
N6 Cd1 O2 134.01(18) . . ?
N6 Cd1 O3 81.02(13) . . ?
N11 Cd1 O4 77.02(12) . . ?
N11 Cd1 O10 148.98(13) . . ?
N11 Cd1 O 90.84(18) . . ?
N11 Cd1 O2 86.66(19) . . ?
N11 Cd1 O3 81.59(13) . . ?
N13 Cd1 O4 67.40(12) . . ?
N13 Cd1 N6 135.17(13) . . ?
N13 Cd1 O10 66.80(13) . . ?
N13 Cd1 N11 143.92(14) . . ?
N13 Cd1 O 110.13(17) . . ?
N13 Cd1 O2 85.06(19) . . ?
N13 Cd1 O3 80.51(13) . . ?
O Cd1 O4 117.06(16) . . ?
O Cd1 O10 75.75(18) . . ?
O Cd1 O2 50.44(18) . . ?
O Cd1 O3 168.92(16) . . ?
O2 Cd1 O4 67.16(17) . . ?
O2 Cd1 O10 104.69(18) . . ?
O3 Cd1 O4 69.25(13) . . ?
O3 Cd1 O10 106.85(13) . . ?
O3 Cd1 O2 136.35(17) . . ?
C31 O4 Cd1 114.9(3) . . ?
C15 N6 Cd1 125.8(3) . . ?
C15 N6 C24 118.3(4) . . ?
C24 N6 Cd1 116.0(3) . . ?
C31 O7 C35 113.3(4) . . ?
C34 O8 C36 115.4(5) . . ?
C18 O9 H9 109.5 . . ?
C34 O10 Cd1 115.3(3) . . ?
C14 N11 Cd1 115.7(3) . . ?
C19 N11 Cd1 126.0(3) . . ?
C19 N11 C14 118.3(4) . . ?
C20 N13 Cd1 121.1(3) . . ?
C25 N13 Cd1 121.3(3) . . ?
C25 N13 C20 117.4(4) . . ?
N11 C14 C24 118.1(4) . . ?
N11 C14 C27 122.1(4) . . ?
C27 C14 C24 119.8(4) . . ?
N6 C15 H15 118.5 . . ?
N6 C15 C30 123.1(5) . . ?
C30 C15 H15 118.5 . . ?
C18 C16 H16 120.6 . . ?
C20 C16 H16 120.6 . . ?
C20 C16 C18 118.7(5) . . ?
C18 C17 H17 120.6 . . ?
C25 C17 H17 120.6 . . ?
C25 C17 C18 118.7(4) . . ?
O9 C18 C16 123.5(5) . . ?
O9 C18 C17 118.5(4) . . ?
C17 C18 C16 118.0(5) . . ?
N11 C19 H19 118.6 . . ?
N11 C19 C29 122.7(5) . . ?
C29 C19 H19 118.6 . . ?
N13 C20 C16 124.0(4) . . ?
N13 C20 C31 113.4(4) . . ?
C16 C20 C31 122.6(4) . . ?
C26 C21 H21 119.6 . . ?
C26 C21 C27 120.9(4) . . ?
C27 C21 H21 119.6 . . ?
C27 C23 H23 120.5 . . ?
C29 C23 H23 120.5 . . ?
C29 C23 C27 119.0(4) . . ?
N6 C24 C14 118.7(4) . . ?
N6 C24 C28 122.5(4) . . ?
C28 C24 C14 118.7(4) . . ?
N13 C25 C17 123.2(5) . . ?
N13 C25 C34 114.3(4) . . ?
C17 C25 C34 122.5(4) . . ?
C21 C26 H26 119.3 . . ?
C21 C26 C28 121.4(5) . . ?
C28 C26 H26 119.3 . . ?
C14 C27 C21 119.4(4) . . ?
C14 C27 C23 118.3(4) . . ?
C23 C27 C21 122.3(4) . . ?
C24 C28 C26 119.8(4) . . ?
C33 C28 C24 117.6(4) . . ?
C33 C28 C26 122.7(5) . . ?
C19 C29 H29 120.3 . . ?
C23 C29 C19 119.4(4) . . ?
C23 C29 H29 120.3 . . ?
C15 C30 H30 120.6 . . ?
C33 C30 C15 118.9(5) . . ?
C33 C30 H30 120.6 . . ?
O4 C31 O7 124.1(4) . . ?
O4 C31 C20 123.0(5) . . ?
O7 C31 C20 113.0(4) . . ?
C28 C33 H33 120.1 . . ?
C30 C33 C28 119.7(5) . . ?
C30 C33 H33 120.1 . . ?
O8 C34 C25 113.6(4) . . ?
O10 C34 O8 124.5(5) . . ?
O10 C34 C25 121.9(4) . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 O Cd1 101.0(4) . . ?
O6 N1 O3 118.0(5) . . ?
O6 N1 O5 124.4(4) . . ?
O5 N1 O3 117.6(5) . . ?
O N3 O2 113.4(5) . . ?
O1 N3 O 124.6(7) . . ?
O1 N3 O2 122.0(6) . . ?
N3 O2 Cd1 95.1(3) . . ?
N1 O3 Cd1 120.5(3) . . ?

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 C31 O7 -179.6(4) . . . . ?
Cd1 O4 C31 C20 0.8(6) . . . . ?
Cd1 N6 C15 C30 -179.5(4) . . . . ?
Cd1 N6 C24 C14 0.0(6) . . . . ?
Cd1 N6 C24 C28 179.2(4) . . . . ?
Cd1 O10 C34 O8 175.2(4) . . . . ?
Cd1 O10 C34 C25 -5.6(6) . . . . ?
Cd1 N11 C14 C24 0.0(5) . . . . ?
Cd1 N11 C14 C27 179.7(3) . . . . ?
Cd1 N11 C19 C29 -179.4(3) . . . . ?
Cd1 N13 C20 C16 175.6(4) . . . . ?
Cd1 N13 C20 C31 -6.1(5) . . . . ?
Cd1 N13 C25 C17 -175.9(3) . . . . ?
Cd1 N13 C25 C34 4.5(5) . . . . ?
Cd1 O N3 O2 1.8(7) . . . . ?
Cd1 O N3 O1 -176.5(7) . . . . ?
N6 C15 C30 C33 0.2(9) . . . . ?
N6 C24 C28 C26 -179.8(5) . . . . ?
N6 C24 C28 C33 0.4(8) . . . . ?
N11 C14 C24 N6 0.0(7) . . . . ?
N11 C14 C24 C28 -179.3(4) . . . . ?
N11 C14 C27 C21 179.3(4) . . . . ?
N11 C14 C27 C23 -0.9(7) . . . . ?
N11 C19 C29 C23 0.5(7) . . . . ?
N13 C20 C31 O4 3.3(7) . . . . ?
N13 C20 C31 O7 -176.4(4) . . . . ?
N13 C25 C34 O8 -179.5(4) . . . . ?
N13 C25 C34 O10 1.2(7) . . . . ?
C14 N11 C19 C29 -0.7(7) . . . . ?
C14 C24 C28 C26 -0.6(7) . . . . ?
C14 C24 C28 C33 179.6(5) . . . . ?
C15 N6 C24 C14 179.9(5) . . . . ?
C15 N6 C24 C28 -0.9(7) . . . . ?
C15 C30 C33 C28 -0.7(9) . . . . ?
C16 C20 C31 O4 -178.4(5) . . . . ?
C16 C20 C31 O7 2.0(7) . . . . ?
C17 C25 C34 O8 0.9(7) . . . . ?
C17 C25 C34 O10 -178.4(5) . . . . ?
C18 C16 C20 N13 -0.2(7) . . . . ?
C18 C16 C20 C31 -178.4(4) . . . . ?
C18 C17 C25 N13 0.7(7) . . . . ?
C18 C17 C25 C34 -179.8(4) . . . . ?
C19 N11 C14 C24 -178.8(4) . . . . ?
C19 N11 C14 C27 0.9(7) . . . . ?
C20 N13 C25 C17 -1.2(7) . . . . ?
C20 N13 C25 C34 179.2(4) . . . . ?
C20 C16 C18 O9 178.6(4) . . . . ?
C20 C16 C18 C17 -0.3(7) . . . . ?
C21 C26 C28 C24 0.1(8) . . . . ?
C21 C26 C28 C33 179.9(5) . . . . ?
C24 N6 C15 C30 0.6(8) . . . . ?
C24 C14 C27 C21 -1.0(7) . . . . ?
C24 C14 C27 C23 178.8(4) . . . . ?
C24 C28 C33 C30 0.4(8) . . . . ?
C25 N13 C20 C16 1.0(7) . . . . ?
C25 N13 C20 C31 179.3(4) . . . . ?
C25 C17 C18 O9 -178.8(4) . . . . ?
C25 C17 C18 C16 0.1(7) . . . . ?
C26 C21 C27 C14 0.5(8) . . . . ?
C26 C21 C27 C23 -179.3(5) . . . . ?
C26 C28 C33 C30 -179.4(5) . . . . ?
C27 C14 C24 N6 -179.7(4) . . . . ?
C27 C14 C24 C28 1.0(7) . . . . ?
C27 C21 C26 C28 -0.1(8) . . . . ?
C27 C23 C29 C19 -0.5(7) . . . . ?
C29 C23 C27 C14 0.7(7) . . . . ?
C29 C23 C27 C21 -179.5(5) . . . . ?
C35 O7 C31 O4 -2.5(7) . . . . ?
C35 O7 C31 C20 177.1(4) . . . . ?
C36 O8 C34 O10 -5.4(7) . . . . ?
C36 O8 C34 C25 175.3(4) . . . . ?
O N3 O2 Cd1 -1.7(6) . . . . ?
O1 N3 O2 Cd1 176.6(6) . . . . ?
O6 N1 O3 Cd1 -167.3(3) . . . . ?
O5 N1 O3 Cd1 13.2(5) . . . . ?


_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 2.697
_oxdiff_exptl_absorpt_empirical_full_min 0.630
