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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2049745'
loop_
_audit_author_name
_audit_author_address
'Wu Yu'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;

_vrf_PLAT430_3                   
;
PROBLEM:  Short Inter D...A Contact  O7       ..O7       .       2.81 Ang.  
                                      2-x,2-y,1-z  =      2_776 Check 
RESPONSE: There is no hydrogen bonding between two carboxylate groups.
 This is a false alert.                                 
;

_audit_creation_date             2020-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H14 Cd2 N2 O8'
_chemical_formula_sum            'C26 H14 Cd2 N2 O8'
_chemical_formula_weight         707.19
_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 0.0181 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      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                   10.1590(8)
_cell_length_b                   11.0042(6)
_cell_length_c                   11.2516(10)
_cell_angle_alpha                74.652(6)
_cell_angle_beta                 66.351(8)
_cell_angle_gamma                79.654(5)
_cell_volume                     1107.27(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.0160
_cell_measurement_theta_min      4.1690
_shelx_estimated_absorpt_T_max   0.143
_shelx_estimated_absorpt_T_min   0.143
_exptl_absorpt_coefficient_mu    15.918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7126
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.250
_diffrn_reflns_theta_min         4.181
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  51.00   1.00    1.00    --    0.00  57.00 120.00   31
  2  ω    -61.00 -33.00   1.00    1.00    --    0.00 178.00   0.00   28
  3  ω    -71.00 -35.00   1.00    1.00    --    0.00 178.00-180.00   36
  4  ω     -3.00  22.00   1.00    1.00    --    0.00 -99.00 150.00   25
  5  ω    -21.00   6.00   1.00    1.00    --    0.00  57.00 120.00   27
  6  ω    -14.00  75.00   1.00    1.00    --   54.63 -57.00 120.00   89
  7  ω     20.00 109.00   1.00    1.00    --   54.63-125.00  60.00   89
  8  ω     53.00 127.00   1.00    1.00    --   54.63  37.00   0.00   74
  9  ω     33.00 122.00   1.00    1.00    --   54.63  57.00 -90.00   89
 10  ω     30.00  55.00   1.00    1.00    --   54.63 -77.00 -90.00   25
 11  ω     -1.00  71.00   1.00    1.00    --   54.63 -37.00   0.00   72
 12  ω     67.00  92.00   1.00    1.00    --   54.63  57.00-150.00   25
 13  ω     88.00 113.00   1.00    1.00    --  109.26-111.00 -90.00   25
 14  ω     93.00 131.00   1.00    1.00    --  109.26 -63.00   0.00   38
 15  ω     41.00  67.00   1.00    1.00    --  109.26-111.00 -90.00   26
 16  ω     58.00 143.00   1.00    1.00    --  109.26 -91.00  60.00   85
 17  ω     63.00 135.00   1.00    1.00    --  109.26 -37.00  60.00   72
 18  ω     46.00 102.00   1.00    1.00    --  109.26-111.00-120.00   56
 19  ω    143.00 178.00   1.00    1.00    --  109.26  50.00  60.00   35
 20  ω    134.00 170.00   1.00    1.00    --  109.26  63.00   0.00   36
 21  ω    124.00 150.00   1.00    1.00    --  109.26  37.00 -30.00   26
 22  ω     55.00  81.00   1.00    1.00    --  109.26 -63.00   0.00   26
 23  ω    146.00 171.00   1.00    1.00    --  109.26  63.00-150.00   25
 24  ω     90.00 124.00   1.00    1.00    --  109.26  50.00  60.00   34
 25  ω     42.00 140.00   1.00    1.00    --  109.26 -25.00-120.00   98
 26  ω     83.00 109.00   1.00    1.00    --  109.26-111.00   0.00   26
 27  ω     43.00 128.00   1.00    1.00    --  109.26 -63.00 -90.00   85
 28  ω     83.00 150.00   1.00    1.00    --  109.26  37.00 120.00   67
 29  ω    100.00 176.00   1.00    1.00    --  109.26 111.00  30.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1570808000
_diffrn_orient_matrix_UB_12      -0.0246065000
_diffrn_orient_matrix_UB_13      -0.0933157000
_diffrn_orient_matrix_UB_21      0.0507296000
_diffrn_orient_matrix_UB_22      -0.0160105000
_diffrn_orient_matrix_UB_23      0.1156321000
_diffrn_orient_matrix_UB_31      -0.0186836000
_diffrn_orient_matrix_UB_32      -0.1426909000
_diffrn_orient_matrix_UB_33      0.0365134000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3509
_reflns_number_total             4192
_reflns_odcompleteness_completeness 99.77
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    ?
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0456
_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)+(0.0656P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C2, C1, C6, C5, C4, C3, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C10, C11, C12, C13, C14, C9, C16, O5, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C7 \\sim C8: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C15 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C9 \\sim C16 \\sim
O5 \\sim O6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C15) = Uanis(C10) = Uanis(C9) = Uanis(C11)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26)
;
_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 -0.04166(4) 0.94787(4) 1.37547(4) 0.01207(14) Uani 1 1 d . . . . .
Cd2 Cd 0.34299(4) 0.83943(4) 0.42358(4) 0.00888(13) Uani 1 1 d . . . . .
O1 O 0.0799(5) 0.8306(5) 1.2350(5) 0.0228(11) Uani 1 1 d . . . . .
O2 O 0.2792(5) 0.7618(4) 1.2812(4) 0.0185(10) Uani 1 1 d . . . . .
O3 O 0.1195(5) 0.9232(5) 0.7706(5) 0.0225(10) Uani 1 1 d . . . . .
O4 O 0.3334(5) 0.8932(5) 0.6109(4) 0.0206(10) Uani 1 1 d . . . . .
O5 O 0.7254(5) 0.9700(4) 0.6955(5) 0.0207(10) Uani 1 1 d . U . . .
O6 O 0.7725(5) 0.8577(4) 0.5421(4) 0.0180(9) Uani 1 1 d . U . . .
O7 O 1.0430(4) 0.8752(4) 0.5504(4) 0.0107(8) Uani 1 1 d . . . . .
O8 O 1.1800(4) 0.6997(4) 0.5830(5) 0.0174(9) Uani 1 1 d . . . . .
N1 N 0.5133(6) 0.6796(5) 0.4821(5) 0.0162(11) Uani 1 1 d . . . . .
N2 N 0.5698(5) 0.8483(5) 0.2498(5) 0.0131(10) Uani 1 1 d . . . . .
C1 C 0.2320(6) 0.8233(5) 0.9679(6) 0.0097(10) Uani 1 1 d . U . . .
H1 H 0.1342 0.8497 0.9939 0.012 Uiso 1 1 calc R . . . .
C2 C 0.2941(6) 0.7793(5) 1.0621(6) 0.0093(10) Uani 1 1 d . U . . .
C3 C 0.4401(6) 0.7346(5) 1.0230(6) 0.0085(10) Uani 1 1 d . U . . .
H3 H 0.4813 0.7039 1.0867 0.010 Uiso 1 1 calc R . . . .
C4 C 0.5243(6) 0.7356(5) 0.8904(6) 0.0098(11) Uani 1 1 d . U . . .
C5 C 0.4604(6) 0.7846(5) 0.7957(6) 0.0092(10) Uani 1 1 d . U . . .
H5 H 0.5155 0.7879 0.7062 0.011 Uiso 1 1 calc R . . . .
C6 C 0.3150(6) 0.8281(5) 0.8349(6) 0.0082(10) Uani 1 1 d . U . . .
C7 C 0.2112(6) 0.7903(5) 1.2066(6) 0.0107(11) Uani 1 1 d . U . . .
C8 C 0.2518(6) 0.8851(6) 0.7292(6) 0.0116(11) Uani 1 1 d . U . . .
C9 C 0.6783(6) 0.6864(5) 0.8540(6) 0.0094(5) Uani 1 1 d . U . . .
C10 C 0.7908(6) 0.7496(5) 0.7464(6) 0.0094(5) Uani 1 1 d . U . . .
C11 C 0.9334(6) 0.6977(5) 0.7224(6) 0.0094(5) Uani 1 1 d . U . . .
C12 C 0.9639(7) 0.5867(6) 0.8041(7) 0.0203(13) Uani 1 1 d . U . . .
H12 H 1.0592 0.5549 0.7884 0.024 Uiso 1 1 calc R . . . .
C13 C 0.8545(7) 0.5235(6) 0.9081(7) 0.0241(15) Uani 1 1 d . U . . .
H13 H 0.8752 0.4482 0.9613 0.029 Uiso 1 1 calc R . . . .
C14 C 0.7122(7) 0.5736(6) 0.9328(7) 0.0191(13) Uani 1 1 d . U . . .
H14 H 0.6382 0.5310 1.0032 0.023 Uiso 1 1 calc R . . . .
C15 C 0.7608(6) 0.8694(5) 0.6548(6) 0.0094(5) Uani 1 1 d . U . . .
C16 C 1.0605(6) 0.7604(6) 0.6120(6) 0.0103(11) Uani 1 1 d . U . . .
C17 C 0.4800(8) 0.6022(6) 0.6002(7) 0.0231(15) Uani 1 1 d . . . . .
H17 H 0.3834 0.5970 0.6557 0.028 Uiso 1 1 calc R . . . .
C18 C 0.5854(10) 0.5280(7) 0.6443(8) 0.0323(18) Uani 1 1 d . . . . .
H18 H 0.5594 0.4738 0.7275 0.039 Uiso 1 1 calc R . . . .
C19 C 0.7277(9) 0.5368(7) 0.5625(8) 0.0334(18) Uani 1 1 d . . . . .
H19 H 0.7999 0.4881 0.5893 0.040 Uiso 1 1 calc R . . . .
C20 C 0.7622(8) 0.6185(7) 0.4407(8) 0.0270(16) Uani 1 1 d . . . . .
H20 H 0.8582 0.6278 0.3851 0.032 Uiso 1 1 calc R . . . .
C21 C 0.6529(7) 0.6870(6) 0.4014(7) 0.0165(13) Uani 1 1 d . . . . .
C22 C 0.6795(6) 0.7698(6) 0.2663(6) 0.0143(12) Uani 1 1 d . . . . .
C23 C 0.8111(7) 0.7563(8) 0.1614(7) 0.0269(16) Uani 1 1 d . . . . .
H23 H 0.8872 0.7022 0.1761 0.032 Uiso 1 1 calc R . . . .
C24 C 0.8255(8) 0.8251(7) 0.0358(7) 0.0284(17) Uani 1 1 d . . . . .
H24 H 0.9118 0.8180 -0.0357 0.034 Uiso 1 1 calc R . . . .
C25 C 0.7098(7) 0.9053(6) 0.0171(7) 0.0205(14) Uani 1 1 d . . . . .
H25 H 0.7158 0.9504 -0.0672 0.025 Uiso 1 1 calc R . . . .
C26 C 0.5860(7) 0.9160(6) 0.1267(7) 0.0180(13) Uani 1 1 d . . . . .
H26 H 0.5100 0.9726 0.1153 0.022 Uiso 1 1 calc R . . . .


_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 2.152(4) . ?
Cd1 O3 2.178(4) 2_577 ?
Cd1 O6 2.216(4) 1_456 ?
Cd1 O7 2.352(4) 1_456 ?
Cd1 O7 2.308(4) 2_677 ?
Cd2 O2 2.339(4) 1_554 ?
Cd2 O4 2.297(5) . ?
Cd2 O5 2.326(4) 2_676 ?
Cd2 O8 2.322(4) 1_455 ?
Cd2 N1 2.394(5) . ?
Cd2 N2 2.347(5) . ?
O1 C7 1.264(7) . ?
O2 Cd2 2.339(4) 1_556 ?
O2 C7 1.236(7) . ?
O3 Cd1 2.179(4) 2_577 ?
O3 C8 1.264(8) . ?
O4 C8 1.243(8) . ?
O5 Cd2 2.326(4) 2_676 ?
O5 C15 1.248(7) . ?
O6 Cd1 2.216(4) 1_654 ?
O6 C15 1.264(7) . ?
O7 Cd1 2.308(4) 2_677 ?
O7 Cd1 2.352(4) 1_654 ?
O7 C16 1.289(7) . ?
O8 Cd2 2.322(4) 1_655 ?
O8 C16 1.238(7) . ?
N1 C17 1.322(9) . ?
N1 C21 1.346(8) . ?
N2 C22 1.326(8) . ?
N2 C26 1.347(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(8) . ?
C1 C6 1.384(8) . ?
C2 C3 1.402(8) . ?
C2 C7 1.528(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(8) . ?
C4 C5 1.404(8) . ?
C4 C9 1.486(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(8) . ?
C6 C8 1.514(8) . ?
C9 C10 1.409(8) . ?
C9 C14 1.398(8) . ?
C10 C11 1.403(7) . ?
C10 C15 1.511(8) . ?
C11 C12 1.389(8) . ?
C11 C16 1.505(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(9) . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.399(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(9) . ?
C21 C22 1.496(9) . ?
C22 C23 1.399(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(9) . ?
C26 H26 0.9300 . ?

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 O3 90.69(18) . 2_577 ?
O1 Cd1 O6 113.44(19) . 1_456 ?
O1 Cd1 O7 145.43(17) . 2_677 ?
O1 Cd1 O7 104.90(16) . 1_456 ?
O3 Cd1 O6 108.73(17) 2_577 1_456 ?
O3 Cd1 O7 160.26(17) 2_577 1_456 ?
O3 Cd1 O7 86.21(17) 2_577 2_677 ?
O6 Cd1 O7 100.08(16) 1_456 2_677 ?
O6 Cd1 O7 76.46(15) 1_456 1_456 ?
O7 Cd1 O7 74.07(16) 2_677 1_456 ?
O2 Cd2 N1 104.70(17) 1_554 . ?
O2 Cd2 N2 83.53(17) 1_554 . ?
O4 Cd2 O2 161.14(17) . 1_554 ?
O4 Cd2 O5 102.96(17) . 2_676 ?
O4 Cd2 O8 80.98(17) . 1_455 ?
O4 Cd2 N1 80.04(18) . . ?
O4 Cd2 N2 114.94(17) . . ?
O5 Cd2 O2 80.74(17) 2_676 1_554 ?
O5 Cd2 N1 154.51(17) 2_676 . ?
O5 Cd2 N2 87.21(17) 2_676 . ?
O8 Cd2 O2 81.64(16) 1_455 1_554 ?
O8 Cd2 O5 123.46(16) 1_455 2_676 ?
O8 Cd2 N1 82.02(16) 1_455 . ?
O8 Cd2 N2 142.74(16) 1_455 . ?
N2 Cd2 N1 69.04(18) . . ?
C7 O1 Cd1 126.3(4) . . ?
C7 O2 Cd2 143.1(4) . 1_556 ?
C8 O3 Cd1 116.3(4) . 2_577 ?
C8 O4 Cd2 138.9(4) . . ?
C15 O5 Cd2 123.7(4) . 2_676 ?
C15 O6 Cd1 113.9(4) . 1_654 ?
Cd1 O7 Cd1 105.93(16) 2_677 1_654 ?
C16 O7 Cd1 124.5(4) . 2_677 ?
C16 O7 Cd1 128.3(4) . 1_654 ?
C16 O8 Cd2 106.1(4) . 1_655 ?
C17 N1 Cd2 122.4(4) . . ?
C17 N1 C21 119.1(6) . . ?
C21 N1 Cd2 117.2(4) . . ?
C22 N2 Cd2 119.5(4) . . ?
C22 N2 C26 118.4(5) . . ?
C26 N2 Cd2 121.2(4) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.2(5) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 C3 119.7(5) . . ?
C1 C2 C7 121.4(5) . . ?
C3 C2 C7 118.7(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.4(5) . . ?
C3 C4 C9 119.0(5) . . ?
C5 C4 C9 122.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.1(5) . . ?
C1 C6 C8 121.0(5) . . ?
C5 C6 C8 118.8(5) . . ?
O1 C7 C2 115.2(5) . . ?
O2 C7 O1 127.4(6) . . ?
O2 C7 C2 117.3(5) . . ?
O3 C8 C6 116.0(5) . . ?
O4 C8 O3 125.8(6) . . ?
O4 C8 C6 118.2(5) . . ?
C10 C9 C4 123.1(5) . . ?
C14 C9 C4 117.9(5) . . ?
C14 C9 C10 118.9(5) . . ?
C9 C10 C15 121.5(5) . . ?
C11 C10 C9 118.9(5) . . ?
C11 C10 C15 119.6(5) . . ?
C10 C11 C16 122.5(5) . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 C16 116.7(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(6) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.5(6) . . ?
C13 C14 H14 119.3 . . ?
O5 C15 O6 125.5(6) . . ?
O5 C15 C10 118.6(5) . . ?
O6 C15 C10 115.9(5) . . ?
O7 C16 C11 119.7(5) . . ?
O8 C16 O7 121.6(5) . . ?
O8 C16 C11 118.7(5) . . ?
N1 C17 H17 119.0 . . ?
N1 C17 C18 122.1(7) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.1(7) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(7) . . ?
C21 C20 H20 120.3 . . ?
N1 C21 C20 121.5(6) . . ?
N1 C21 C22 115.2(5) . . ?
C20 C21 C22 123.2(6) . . ?
N2 C22 C21 116.8(5) . . ?
N2 C22 C23 122.4(6) . . ?
C23 C22 C21 120.5(6) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(6) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.2(6) . . ?
C26 C25 H25 120.9 . . ?
N2 C26 C25 123.0(6) . . ?
N2 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?


_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 1.970
_oxdiff_exptl_absorpt_empirical_full_min 0.642
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2049746'
loop_
_audit_author_name
_audit_author_address
'Wu Yu'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;

_vrf_PLAT420_4                   
;
PROBLEM:  D-H Without Acceptor       O10      --H10A     .     Please Check 
 D-H Without Acceptor       O12      --H12A     .     Please Check 
RESPONSE: The disorder solvent molecules have been removed with the SQUEEZE
 routine of PLATON. So it is difficult to determine the hydrogen bonding
 pairs.                                     
;
_audit_creation_date             2020-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 Cd2 O12'
_chemical_formula_sum            'C16 H14 Cd2 O12'
_chemical_formula_weight         623.07
_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 0.0181 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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.60650(10)
_cell_length_b                   13.9939(3)
_cell_length_c                   20.8616(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.090(2)
_cell_angle_gamma                90
_cell_volume                     2220.20(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1110
_cell_measurement_theta_min      3.7740
_shelx_estimated_absorpt_T_max   0.143
_shelx_estimated_absorpt_T_min   0.143
_exptl_absorpt_coefficient_mu    15.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14364
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.281
_diffrn_reflns_theta_min         3.804
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -32.00   1.00    5.00    --    0.00 178.00-180.00   43
  2  ω    -76.00 -32.00   1.00    5.00    --    0.00 178.00-150.00   44
  3  ω    -67.00 -42.00   1.00    5.00    --    0.00 178.00  60.00   25
  4  ω    -67.00 -32.00   1.00    5.00    --    0.00 178.00 -60.00   35
  5  ω      0.00  42.00   1.00    5.00    --    0.00 -99.00  90.00   42
  6  ω    -11.00  97.00   1.00   15.00    --   54.63 -19.00   0.00  108
  7  ω     -1.00  65.00   1.00   15.00    --   54.63 -99.00 -90.00   66
  8  ω     33.00  71.00   1.00   15.00    --   54.63 -57.00 -60.00   38
  9  ω      8.00  75.00   1.00   15.00    --   54.63 -57.00 120.00   67
 10  ω     81.00 123.00   1.00   15.00    --   54.63  57.00-180.00   42
 11  ω     39.00 103.00   1.00   15.00    --   54.63-125.00 120.00   64
 12  ω     36.00 108.00   1.00   15.00    --   54.63  57.00 -30.00   72
 13  ω     85.00 112.00   1.00   15.00    --  109.26-111.00   0.00   27
 14  ω    103.00 172.00   1.00   15.00    --  109.26  50.00 -90.00   69
 15  ω     72.00 122.00   1.00   15.00    --  109.26 -37.00  60.00   50
 16  ω     84.00 113.00   1.00   15.00    --  109.26-111.00-120.00   29
 17  ω    100.00 149.00   1.00   15.00    --  109.26 111.00-150.00   49
 18  ω     44.00  74.00   1.00   15.00    --  109.26-138.00 158.00   30
 19  ω     40.00  87.00   1.00   15.00    --  109.26-111.00  90.00   47
 20  ω     40.00 133.00   1.00   15.00    --  109.26 -77.00 120.00   93
 21  ω     48.00  78.00   1.00   15.00    --  109.26-111.00 -60.00   30
 22  ω     86.00 127.00   1.00   15.00    --  109.26-138.00 158.00   41
 23  ω    108.00 172.00   1.00   15.00    --  109.26  25.00  30.00   64
 24  ω     43.00 131.00   1.00   15.00    --  109.26 -37.00 150.00   88
 25  ω     97.00 122.00   1.00   15.00    --  109.26  63.00-180.00   25
 26  ω    149.00 174.00   1.00   15.00    --  109.26  63.00-180.00   25
 27  ω     49.00 111.00   1.00   15.00    --  109.26 -37.00 -90.00   62
 28  ω     48.00 137.00   1.00   15.00    --  109.26 -77.00 -90.00   89
 29  ω     84.00 160.00   1.00   15.00    --  109.26  37.00 -30.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0122247000
_diffrn_orient_matrix_UB_12      0.0163159000
_diffrn_orient_matrix_UB_13      -0.0728277000
_diffrn_orient_matrix_UB_21      -0.1009459000
_diffrn_orient_matrix_UB_22      -0.0938026000
_diffrn_orient_matrix_UB_23      -0.0124232000
_diffrn_orient_matrix_UB_31      -0.1751609000
_diffrn_orient_matrix_UB_32      0.0552366000
_diffrn_orient_matrix_UB_33      0.0004795000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3730
_reflns_number_total             4259
_reflns_odcompleteness_completeness 99.90
_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.
 
 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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    ?
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.109
_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     275
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0307
_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)+(0.0417P)²+1.2633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0811
_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.a Rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C12(H12), C13(H13), C14(H14)
;
_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 -0.01362(4) 0.45522(2) 0.31641(2) 0.02687(10) Uani 1 1 d . . . . .
Cd2 Cd 0.37762(3) 0.32957(2) 0.24042(2) 0.02239(9) Uani 1 1 d . . . . .
O1 O 0.2481(5) 0.4055(4) 0.35602(17) 0.0685(15) Uani 1 1 d . . . . .
O2 O 0.4743(5) 0.3135(3) 0.34140(14) 0.0406(9) Uani 1 1 d . . . . .
O3 O 0.0985(4) 0.5013(3) 0.58147(16) 0.0447(10) Uani 1 1 d . . . . .
O4 O 0.2808(4) 0.4641(2) 0.66003(13) 0.0280(7) Uani 1 1 d . . . . .
O5 O 0.6436(4) 0.2551(2) 0.70946(14) 0.0315(7) Uani 1 1 d . . . . .
O6 O 0.5091(4) 0.1595(2) 0.64110(14) 0.0290(7) Uani 1 1 d . . . . .
O7 O 0.8353(4) 0.0716(3) 0.71270(15) 0.0356(8) Uani 1 1 d . . . . .
O8 O 1.1117(4) 0.1075(2) 0.72071(14) 0.0321(7) Uani 1 1 d . . . . .
O9 O 0.1178(7) 0.5920(4) 0.2746(3) 0.0815(16) Uani 1 1 d . . . . .
H9A H 0.1904 0.6282 0.3056 0.122 Uiso 1 1 d GR . . . .
H9B H 0.0368 0.6445 0.2618 0.122 Uiso 1 1 d GR . . . .
O10 O -0.1354(6) 0.3076(3) 0.3358(2) 0.0642(12) Uani 1 1 d . . . . .
H10A H -0.0556 0.2624 0.3325 0.096 Uiso 1 1 d GR . . . .
H10B H -0.2125 0.2923 0.3055 0.096 Uiso 1 1 d GR . . . .
O11 O 0.4696(5) 0.4886(3) 0.24606(19) 0.0480(10) Uani 1 1 d . . . . .
H11A H 0.5358 0.5037 0.2130 0.072 Uiso 1 1 d GR . . . .
H11B H 0.5417 0.4981 0.2793 0.072 Uiso 1 1 d GR . . . .
O12 O 0.2399(6) 0.1860(3) 0.2429(2) 0.0575(11) Uani 1 1 d . . . . .
H12A H 0.2413 0.1635 0.2815 0.086 Uiso 1 1 d GR . . . .
H12B H 0.2994 0.1445 0.2217 0.086 Uiso 1 1 d GR . . . .
C1 C 0.3145(5) 0.4158(3) 0.48936(18) 0.0189(8) Uani 1 1 d . . . . .
H1 H 0.2148 0.4475 0.4741 0.023 Uiso 1 1 calc R . . . .
C2 C 0.4213(5) 0.3659(3) 0.44773(18) 0.0176(7) Uani 1 1 d . . . . .
C3 C 0.5704(5) 0.3187(3) 0.47085(18) 0.0197(8) Uani 1 1 d . . . . .
H3 H 0.6394 0.2845 0.4425 0.024 Uiso 1 1 calc R . . . .
C4 C 0.6183(5) 0.3215(3) 0.53529(19) 0.0186(8) Uani 1 1 d . . . . .
C5 C 0.5112(5) 0.3727(3) 0.57687(18) 0.0187(8) Uani 1 1 d . . . . .
H5 H 0.5420 0.3767 0.6201 0.022 Uiso 1 1 calc R . . . .
C6 C 0.3597(5) 0.4175(3) 0.55436(18) 0.0169(7) Uani 1 1 d . . . . .
C7 C 0.3762(5) 0.3609(3) 0.37729(18) 0.0220(8) Uani 1 1 d . . . . .
C8 C 0.2396(5) 0.4648(3) 0.60048(19) 0.0223(8) Uani 1 1 d . . . . .
C9 C 0.7817(5) 0.2708(3) 0.55702(18) 0.0174(8) Uani 1 1 d . . . . .
C10 C 0.7938(5) 0.2178(3) 0.61372(17) 0.0159(7) Uani 1 1 d . . . . .
C11 C 0.9506(5) 0.1712(3) 0.63075(18) 0.0170(8) Uani 1 1 d . . . . .
C12 C 1.0945(5) 0.1770(3) 0.5908(2) 0.0239(9) Uani 1 1 d . . . . .
H12 H 1.1986 0.1459 0.6021 0.029 Uiso 1 1 calc R . . . .
C13 C 1.0837(5) 0.2284(3) 0.5351(2) 0.0269(9) Uani 1 1 d . . . . .
H13 H 1.1798 0.2310 0.5083 0.032 Uiso 1 1 calc R . . . .
C14 C 0.9295(5) 0.2768(3) 0.51838(19) 0.0241(9) Uani 1 1 d . . . . .
H14 H 0.9248 0.3133 0.4812 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6392(5) 0.2103(3) 0.65771(18) 0.0197(8) Uani 1 1 d . . . . .
C16 C 0.9649(5) 0.1130(3) 0.69111(18) 0.0209(8) 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 O1 2.251(3) . ?
Cd1 O3 2.319(3) 3_566 ?
Cd1 O4 2.384(3) 3_566 ?
Cd1 O7 2.459(3) 4_465 ?
Cd1 O8 2.396(3) 4_465 ?
Cd1 O9 2.336(5) . ?
Cd1 O10 2.303(4) . ?
Cd1 C8 2.707(4) 3_566 ?
Cd2 O2 2.230(3) . ?
Cd2 O5 2.443(3) 4_565 ?
Cd2 O6 2.323(3) 4_565 ?
Cd2 O8 2.237(3) 4_465 ?
Cd2 O11 2.335(4) . ?
Cd2 O12 2.268(4) . ?
Cd2 C15 2.717(4) 4_565 ?
O1 C7 1.232(6) . ?
O2 C7 1.257(5) . ?
O3 Cd1 2.319(3) 3_566 ?
O3 C8 1.246(5) . ?
O4 Cd1 2.384(3) 3_566 ?
O4 C8 1.275(5) . ?
O5 Cd2 2.443(3) 4_566 ?
O5 C15 1.248(5) . ?
O6 Cd2 2.323(3) 4_566 ?
O6 C15 1.261(5) . ?
O7 Cd1 2.459(3) 4_666 ?
O7 C16 1.236(5) . ?
O8 Cd1 2.396(3) 4_666 ?
O8 Cd2 2.237(3) 4_666 ?
O8 C16 1.268(5) . ?
O9 H9A 0.9816 . ?
O9 H9B 0.9923 . ?
O10 H10A 0.8804 . ?
O10 H10B 0.8806 . ?
O11 H11A 0.8868 . ?
O11 H11B 0.8859 . ?
O12 H12A 0.8643 . ?
O12 H12B 0.8637 . ?
C1 H1 0.9300 . ?
C1 C2 1.389(5) . ?
C1 C6 1.393(5) . ?
C2 C3 1.390(5) . ?
C2 C7 1.504(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 C5 1.399(5) . ?
C4 C9 1.494(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(5) . ?
C6 C8 1.494(5) . ?
C8 Cd1 2.707(4) 3_566 ?
C9 C10 1.398(5) . ?
C9 C14 1.398(5) . ?
C10 C11 1.399(5) . ?
C10 C15 1.509(5) . ?
C11 C12 1.390(5) . ?
C11 C16 1.502(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(6) . ?
C14 H14 0.9300 . ?
C15 Cd2 2.716(4) 4_566 ?

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 O3 90.22(12) . 3_566 ?
O1 Cd1 O4 145.29(12) . 3_566 ?
O1 Cd1 O7 132.13(12) . 4_465 ?
O1 Cd1 O8 80.18(11) . 4_465 ?
O1 Cd1 O9 90.5(2) . . ?
O1 Cd1 O10 90.81(19) . . ?
O1 Cd1 C8 117.43(13) . 3_566 ?
O3 Cd1 O4 55.45(10) 3_566 3_566 ?
O3 Cd1 O7 135.61(11) 3_566 4_465 ?
O3 Cd1 O8 169.74(11) 3_566 4_465 ?
O3 Cd1 O9 104.84(17) 3_566 . ?
O3 Cd1 C8 27.34(12) 3_566 3_566 ?
O4 Cd1 O7 82.41(9) 3_566 4_465 ?
O4 Cd1 O8 134.41(10) 3_566 4_465 ?
O4 Cd1 C8 28.11(11) 3_566 3_566 ?
O7 Cd1 C8 109.57(11) 4_465 3_566 ?
O8 Cd1 O7 52.95(9) 4_465 4_465 ?
O8 Cd1 C8 162.38(11) 4_465 3_566 ?
O9 Cd1 O4 93.51(16) . 3_566 ?
O9 Cd1 O7 89.61(16) . 4_465 ?
O9 Cd1 O8 79.04(15) . 4_465 ?
O9 Cd1 C8 100.46(16) . 3_566 ?
O10 Cd1 O3 87.39(16) . 3_566 ?
O10 Cd1 O4 92.38(14) . 3_566 ?
O10 Cd1 O7 80.46(15) . 4_465 ?
O10 Cd1 O8 89.13(15) . 4_465 ?
O10 Cd1 O9 167.69(17) . . ?
O10 Cd1 C8 89.78(15) . 3_566 ?
O2 Cd2 O5 86.60(11) . 4_565 ?
O2 Cd2 O6 135.19(12) . 4_565 ?
O2 Cd2 O8 119.63(12) . 4_465 ?
O2 Cd2 O11 87.45(13) . . ?
O2 Cd2 O12 91.89(16) . . ?
O2 Cd2 C15 110.30(12) . 4_565 ?
O5 Cd2 C15 27.35(11) 4_565 4_565 ?
O6 Cd2 O5 54.76(10) 4_565 4_565 ?
O6 Cd2 O11 81.29(13) 4_565 . ?
O6 Cd2 C15 27.60(12) 4_565 4_565 ?
O8 Cd2 O5 153.26(10) 4_465 4_565 ?
O8 Cd2 O6 102.32(11) 4_465 4_565 ?
O8 Cd2 O11 84.46(13) 4_465 . ?
O8 Cd2 O12 86.34(14) 4_465 . ?
O8 Cd2 C15 129.41(12) 4_465 4_565 ?
O11 Cd2 O5 103.11(13) . 4_565 ?
O11 Cd2 C15 90.30(13) . 4_565 ?
O12 Cd2 O5 87.79(13) . 4_565 ?
O12 Cd2 O6 106.60(14) . 4_565 ?
O12 Cd2 O11 169.02(15) . . ?
O12 Cd2 C15 100.19(14) . 4_565 ?
C7 O1 Cd1 167.5(5) . . ?
C7 O2 Cd2 108.7(3) . . ?
C8 O3 Cd1 93.9(3) . 3_566 ?
C8 O4 Cd1 90.1(2) . 3_566 ?
C15 O5 Cd2 88.6(2) . 4_566 ?
C15 O6 Cd2 93.8(2) . 4_566 ?
C16 O7 Cd1 91.7(2) . 4_666 ?
Cd2 O8 Cd1 111.33(12) 4_666 4_666 ?
C16 O8 Cd1 93.9(2) . 4_666 ?
C16 O8 Cd2 148.3(3) . 4_666 ?
Cd1 O9 H9A 114.6 . . ?
Cd1 O9 H9B 116.1 . . ?
H9A O9 H9B 97.7 . . ?
Cd1 O10 H10A 110.6 . . ?
Cd1 O10 H10B 110.9 . . ?
H10A O10 H10B 102.8 . . ?
Cd2 O11 H11A 111.2 . . ?
Cd2 O11 H11B 111.2 . . ?
H11A O11 H11B 102.8 . . ?
Cd2 O12 H12A 110.2 . . ?
Cd2 O12 H12B 109.7 . . ?
H12A O12 H12B 103.7 . . ?
C2 C1 H1 120.6 . . ?
C2 C1 C6 118.8(3) . . ?
C6 C1 H1 120.6 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 C7 120.6(3) . . ?
C3 C2 C7 119.1(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C9 118.8(3) . . ?
C5 C4 C9 123.1(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C8 119.5(3) . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 C8 119.8(3) . . ?
O1 C7 O2 121.8(4) . . ?
O1 C7 C2 119.5(4) . . ?
O2 C7 C2 118.6(4) . . ?
O3 C8 Cd1 58.7(2) . 3_566 ?
O3 C8 O4 120.5(4) . . ?
O3 C8 C6 120.7(4) . . ?
O4 C8 Cd1 61.8(2) . 3_566 ?
O4 C8 C6 118.8(4) . . ?
C6 C8 Cd1 177.8(3) . 3_566 ?
C10 C9 C4 123.3(3) . . ?
C10 C9 C14 118.6(3) . . ?
C14 C9 C4 118.0(3) . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 C15 120.8(3) . . ?
C11 C10 C15 118.9(3) . . ?
C10 C11 C16 120.9(3) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 C16 119.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
O5 C15 Cd2 64.0(2) . 4_566 ?
O5 C15 O6 121.9(4) . . ?
O5 C15 C10 118.9(4) . . ?
O6 C15 Cd2 58.6(2) . 4_566 ?
O6 C15 C10 119.2(4) . . ?
C10 C15 Cd2 171.6(3) . 4_566 ?
O7 C16 O8 119.7(4) . . ?
O7 C16 C11 120.9(3) . . ?
O8 C16 C11 119.3(3) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 2 4.239

_platon_squeeze_details          
;
TITL exp_11525_a.res in P2(1)/c
CELL    7.6065   13.9939   20.8616     90.00     91.09     90.00
SPGR P21/c
# Solvent Accessible Volume =       477
# Electrons Found in S.A.V. =       156
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.998 0.117 0.360 !       3.06 eA-3
C102 0.567 0.104 0.362 !       2.82 eA-3
C103 0.495 0.976 0.451 !       2.22 eA-3
C104 0.627 0.606 0.138 !       1.93 eA-3
C105 0.184 0.551 0.035 !       1.56 eA-3
C106 0.783 0.634 0.124 !       1.41 eA-3
C107 0.093 0.541 0.026 !       1.40 eA-3
C108 0.101 0.049 0.434 !       1.15 eA-3
Q109 1.003 0.953 0.220 !       1.09 eA-3
Q110 0.930 0.408 0.329 !       1.06 eA-3
C111 0.467 0.415-0.003 !       0.91 eA-3
C112 0.815 0.510 0.052 !       0.90 eA-3
C113 0.500 1.000 0.500 !       0.87 eA-3
C114 0.697 0.093 0.386 !       0.86 eA-3
C115 0.235 0.064 0.404 !       0.85 eA-3
C116 0.213 0.626 0.072 !       0.84 eA-3
C117 0.234 0.042 0.424 !       0.81 eA-3
Q118 0.147 0.564 0.314 !       0.75 eA-3
C119 1.000 1.000 0.500 !       0.73 eA-3
Q120 0.408 0.263 0.270 !       0.72 eA-3
C121 0.758 0.470 0.033 !       0.71 eA-3
C122 0.620 0.046 0.377 !       0.69 eA-3
Q123 0.675 0.799 0.284 !       0.69 eA-3
Q124 0.352 0.906 0.015 !       0.68 eA-3
Q125 0.074 0.999 0.198 !       0.68 eA-3
C126 0.533 0.026 0.483 !       0.66 eA-3
Q127 0.083 0.449 0.345 !       0.65 eA-3
Q128 0.547 0.808 0.286 !       0.61 eA-3
Q129 0.309 0.056 0.062 !       0.61 eA-3
C130 0.412 0.101 0.421 !       0.60 eA-3
Q131 0.839 0.531 0.403 !       0.60 eA-3
Q132 1.016 0.251 0.032 !       0.60 eA-3
Q133 0.244 0.442 0.346 !       0.59 eA-3
Q134 0.404 0.346 0.201 !       0.59 eA-3
Q135 0.342 0.372 0.266 !       0.57 eA-3
Q136 0.497 0.203 0.378 !       0.56 eA-3
Q137 0.222 0.360 0.000 !       0.56 eA-3
Q138 0.870 0.311 0.124 !       0.56 eA-3
Q139 0.444 0.514 0.285 !       0.54 eA-3
Q140 0.065 0.591 0.204 !       0.54 eA-3
Q141 0.597 0.745 0.191 !       0.53 eA-3
Q142 0.988 0.535 0.390 !       0.53 eA-3
Q143 0.316 0.779 0.309 !       0.53 eA-3
Q144 0.130 0.620 0.265 !       0.53 eA-3
Q145 0.983 0.809 0.392 !       0.53 eA-3
Q146 0.023 0.501 0.341 !       0.52 eA-3
Q147 0.216 0.012 0.190 !       0.52 eA-3
Q148 0.279 0.797 0.355 !       0.52 eA-3
Q149 0.029 0.660 0.346 !       0.51 eA-3
Q150 0.934 0.578 0.207 !       0.51 eA-3
Q151 0.876 0.658 0.249 !       0.50 eA-3
C152 0.312 0.653 0.107 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.030 0.000 0.500 236 78 ' '
2 -0.037 0.500 1.000 235 78 ' '

_platon_squeeze_void_probe_radius 1.20

_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 1.569
_oxdiff_exptl_absorpt_empirical_full_min 0.480
