# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_13361
_database_code_depnum_ccdc_archive 'CCDC 2300000'
loop_
_audit_author_name
_audit_author_address
'Suna Wang'
;Liaocheng University
China
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_audit_creation_date             2023-09-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H28 Cd N2 O8, H2 O'
_chemical_formula_sum            'C35 H30 Cd N2 O9'
_chemical_formula_weight         735.01
_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      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                   11.6644(3)
_cell_length_b                   22.9153(6)
_cell_length_c                   12.4762(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.388(4)
_cell_angle_gamma                90
_cell_volume                     3105.14(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11189
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9930
_cell_measurement_theta_min      4.4450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.193
_diffrn_reflns_theta_min         3.858
_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 0.991
_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  15.00   1.00    4.00    --    0.00  57.00 150.00   35
  2  ω    -15.00  13.00   1.00    4.00    --    0.00 -77.00 -30.00   28
  3  ω     -8.00  17.00   1.00    4.00    --    0.00 -77.00-180.00   25
  4  ω     20.00  69.00   1.00    4.00    --    0.00  57.00 150.00   49
  5  ω     -1.00  28.00   1.00    4.00    --    0.00 -77.00   0.00   29
  6  ω     76.00 112.00   1.00   18.00    --   54.63  57.00-150.00   36
  7  ω     -3.00  68.00   1.00   18.00    --   54.63 -77.00 -90.00   71
  8  ω     49.00 104.00   1.00   18.00    --   54.63  57.00   0.00   55
  9  ω     29.00 110.00   1.00   18.00    --   54.63-125.00  90.00   81
 10  ω     20.00  68.00   1.00   18.00    --   54.63 -57.00  60.00   48
 11  ω     76.00 123.00   1.00   18.00    --   54.63  57.00 -60.00   47
 12  ω    -14.00  71.00   1.00   18.00    --   54.63 -57.00 150.00   85
 13  ω     48.00 123.00   1.00   18.00    --   54.63  57.00  60.00   75
 14  ω     39.00  67.00   1.00   18.00    --  109.26 -91.00 -60.00   28
 15  ω     85.00 178.00   1.00   18.00    --  109.26  37.00  30.00   93
 16  ω     46.00  96.00   1.00   18.00    --  109.26 -91.00 -30.00   50
 17  ω     37.00 109.00   1.00   18.00    --  109.26-111.00 -60.00   72
 18  ω    133.00 159.00   1.00   18.00    --  109.26  50.00 -60.00   26
 19  ω     88.00 177.00   1.00   18.00    --  109.26  63.00  90.00   89
 20  ω     89.00 139.00   1.00   18.00    --  109.26 -77.00   0.00   50
 21  ω     81.00 107.00   1.00   18.00    --  109.26-111.00-150.00   26
 22  ω     37.00  69.00   1.00   18.00    --  109.26-111.00-150.00   32
 23  ω     68.00 107.00   1.00   18.00    --  109.26-111.00  60.00   39
 24  ω    123.00 173.00   1.00   18.00    --  109.26 111.00   0.00   50
 25  ω     37.00  82.00   1.00   18.00    --  109.26-111.00-180.00   45
 26  ω     39.00 111.00   1.00   18.00    --  109.26 -50.00 -30.00   72
 27  ω     94.00 131.00   1.00   18.00    --  109.26  37.00-180.00   37
 28  ω     93.00 177.00   1.00   18.00    --  109.26  63.00 120.00   84
 29  ω     95.00 169.00   1.00   18.00    --  109.26  63.00  60.00   74
 30  ω     79.00 109.00   1.00   18.00    --  109.26-111.00 150.00   30
 31  ω    109.00 171.00   1.00   18.00    --  109.26 111.00 -30.00   62
;
_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      0.0519349000
_diffrn_orient_matrix_UB_12      -0.0616037000
_diffrn_orient_matrix_UB_13      -0.0024845000
_diffrn_orient_matrix_UB_21      0.0542339000
_diffrn_orient_matrix_UB_22      -0.0007836000
_diffrn_orient_matrix_UB_23      0.1325653000
_diffrn_orient_matrix_UB_31      -0.1203018000
_diffrn_orient_matrix_UB_32      -0.0269283000
_diffrn_orient_matrix_UB_33      0.0017553000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                5352
_reflns_number_total             5975
_reflns_odcompleteness_completeness 99.98
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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    ?
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+2.8565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9a,H9b)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C3(H3), C31(H31), C18(H18), C6(H6), C35(H35), C10(H10), C4(H4),
 C24(H24), C14(H14), C7(H7), C22(H22), C21(H21), C28(H28), C27(H27), C19(H19),
 C32(H32)
2.d Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C34(H34a,H34b,H34c)
2.e Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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
Cd01 Cd 0.84018(2) 0.47818(2) 1.00418(2) 0.03905(8) Uani 1 1 d . . . . .
O1 O 0.7949(2) 0.42233(11) 0.8428(2) 0.0598(6) Uani 1 1 d . . . . .
O2 O 0.7112(2) 0.38240(11) 0.9574(2) 0.0628(7) Uani 1 1 d . . . . .
O3 O 0.4195(2) 0.25537(10) 0.37470(19) 0.0564(6) Uani 1 1 d . . . . .
O4 O -0.0243(2) 0.42955(11) 0.1634(2) 0.0597(6) Uani 1 1 d . . . . .
O5 O 0.0583(2) 0.44259(9) 0.03433(19) 0.0502(5) Uani 1 1 d . . . . .
O6 O 0.1946(2) 0.35007(11) 0.02350(19) 0.0567(6) Uani 1 1 d . . . . .
O7 O -0.1666(4) 0.3782(2) -0.5471(3) 0.147(2) Uani 1 1 d . . . . .
O8 O -0.0655(4) 0.30782(19) -0.5928(3) 0.1039(12) Uani 1 1 d . . . . .
H8 H -0.101244 0.319927 -0.658439 0.156 Uiso 1 1 calc R U . . .
N1 N 0.7593(2) 0.51949(11) 1.1326(2) 0.0433(6) Uani 1 1 d . . . . .
N2 N 0.6548(2) 0.52550(11) 0.9007(2) 0.0440(6) Uani 1 1 d . . . . .
C12 C 0.1573(2) 0.37637(12) 0.1905(2) 0.0379(6) Uani 1 1 d . . . . .
C2 C 0.6515(3) 0.34583(13) 0.7664(3) 0.0444(7) Uani 1 1 d . . . . .
C11 C 0.1800(3) 0.36750(14) 0.3057(3) 0.0455(7) Uani 1 1 d . . . . .
H11 H 0.134321 0.388497 0.340050 0.055 Uiso 1 1 calc R U . . .
C13 C 0.2247(3) 0.34275(13) 0.1388(2) 0.0399(6) Uani 1 1 d . . . . .
C29 C 0.5967(3) 0.55330(13) 0.9603(3) 0.0427(7) Uani 1 1 d . . . . .
C9 C 0.3327(3) 0.29629(12) 0.3201(3) 0.0424(7) Uani 1 1 d . . . . .
C5 C 0.5066(3) 0.27598(13) 0.5832(3) 0.0455(7) Uani 1 1 d . . . . .
C30 C 0.6544(3) 0.55096(13) 1.0875(3) 0.0422(7) Uani 1 1 d . . . . .
C3 C 0.5757(3) 0.30307(15) 0.7826(3) 0.0513(8) Uani 1 1 d . . . . .
H3 H 0.572976 0.297194 0.855362 0.062 Uiso 1 1 calc R U . . .
C15 C 0.0599(3) 0.41879(13) 0.1253(3) 0.0422(7) Uani 1 1 d . . . . .
C31 C 0.6060(3) 0.57956(16) 1.1593(3) 0.0557(8) Uani 1 1 d . . . . .
H31 H 0.533905 0.601182 1.128001 0.067 Uiso 1 1 calc R U . . .
C1 C 0.7253(3) 0.38544(14) 0.8632(3) 0.0494(8) Uani 1 1 d . . . . .
C25 C 0.4970(3) 0.55417(15) 0.7233(3) 0.0521(8) Uani 1 1 d . . . . .
C17 C 0.1476(3) 0.31642(15) -0.1667(3) 0.0512(8) Uani 1 1 d . . . . .
C18 C 0.0550(3) 0.35696(16) -0.1990(3) 0.0565(8) Uani 1 1 d . . . . .
H18 H 0.041766 0.380019 -0.143255 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5821(3) 0.31803(15) 0.5667(3) 0.0553(8) Uani 1 1 d . . . . .
H6 H 0.585726 0.323242 0.494046 0.066 Uiso 1 1 calc R U . . .
C35 C 0.8126(3) 0.51602(15) 1.2463(3) 0.0498(8) Uani 1 1 d . . . . .
H35 H 0.883735 0.493619 1.276269 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2678(3) 0.32870(14) 0.3725(3) 0.0500(8) Uani 1 1 d . . . . .
H10 H 0.282943 0.324508 0.450580 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5039(3) 0.26899(15) 0.6913(3) 0.0523(8) Uani 1 1 d . . . . .
H4 H 0.452713 0.240745 0.703540 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6067(3) 0.52632(14) 0.7868(3) 0.0487(7) Uani 1 1 d . . . . .
H24 H 0.648939 0.507084 0.746770 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2279(3) 0.30714(16) -0.0420(3) 0.0532(8) Uani 1 1 d . . . . .
H16A H 0.214981 0.268349 -0.017367 0.064 Uiso 1 1 calc R U . . .
H16B H 0.314021 0.311128 -0.031779 0.064 Uiso 1 1 calc R U . . .
C14 C 0.3119(3) 0.30343(13) 0.2046(3) 0.0433(7) Uani 1 1 d . . . . .
H14 H 0.356859 0.281607 0.170808 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6533(3) 0.35288(15) 0.6577(3) 0.0533(8) Uani 1 1 d . . . . .
H7 H 0.703138 0.381572 0.644745 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4287(3) 0.23686(14) 0.4863(3) 0.0544(8) Uani 1 1 d . . . . .
H8A H 0.463208 0.197828 0.499499 0.065 Uiso 1 1 calc R U . . .
H8B H 0.346483 0.234722 0.488412 0.065 Uiso 1 1 calc R U . . .
C22 C 0.1635(4) 0.2825(2) -0.2514(3) 0.0775(13) Uani 1 1 d . . . . .
H22 H 0.225984 0.254788 -0.231354 0.093 Uiso 1 1 calc R U . . .
C21 C 0.0879(4) 0.2891(2) -0.3662(3) 0.0794(13) Uani 1 1 d . . . . .
H21 H 0.099315 0.265608 -0.422327 0.095 Uiso 1 1 calc R U . . .
C28 C 0.4862(3) 0.58221(16) 0.9032(3) 0.0570(9) Uani 1 1 d . . . . .
H28 H 0.445330 0.601232 0.944678 0.068 Uiso 1 1 calc R U . . .
C33 C 0.7698(3) 0.54351(16) 1.3236(3) 0.0544(8) Uani 1 1 d . . . . .
C20 C -0.0043(4) 0.33075(19) -0.3968(3) 0.0640(10) Uani 1 1 d . . . . .
C26 C 0.4484(4) 0.5512(2) 0.5945(3) 0.0722(11) Uani 1 1 d . . . . .
H26A H 0.504988 0.570177 0.566066 0.108 Uiso 1 1 calc R U . . .
H26B H 0.369938 0.570369 0.564365 0.108 Uiso 1 1 calc R U . . .
H26C H 0.439153 0.511089 0.570553 0.108 Uiso 1 1 calc R U . . .
C27 C 0.4381(3) 0.58236(17) 0.7850(3) 0.0601(9) Uani 1 1 d . . . . .
H27 H 0.364558 0.601842 0.746492 0.072 Uiso 1 1 calc R U . . .
C23 C -0.0876(4) 0.3426(2) -0.5197(4) 0.0736(11) Uani 1 1 d . . . . .
C19 C -0.0193(4) 0.36411(19) -0.3135(3) 0.0642(10) Uani 1 1 d . . . . .
H19 H -0.080599 0.392419 -0.333543 0.077 Uiso 1 1 calc R U . . .
C32 C 0.6639(4) 0.57602(17) 1.2758(3) 0.0607(9) Uani 1 1 d . . . . .
H32 H 0.631540 0.595757 1.323481 0.073 Uiso 1 1 calc R U . . .
C34 C 0.8373(4) 0.5380(2) 1.4506(3) 0.0758(12) Uani 1 1 d . . . . .
H34A H 0.846129 0.497473 1.471608 0.114 Uiso 1 1 calc R U . . .
H34B H 0.791834 0.557490 1.490549 0.114 Uiso 1 1 calc R U . . .
H34C H 0.917258 0.555472 1.471238 0.114 Uiso 1 1 calc R U . . .
O9 O -0.1821(3) 0.34861(16) -0.8058(2) 0.0794(8) Uani 1 1 d G . . . .
H9A H -0.124158 0.371285 -0.805182 0.119 Uiso 1 1 d G U . . .
H9B H -0.230745 0.347983 -0.875743 0.119 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
Cd01 O1 2.279(2) . ?
Cd01 O2 2.604(3) . ?
Cd01 O4 2.323(2) 1_656 ?
Cd01 O5 2.312(2) 3_666 ?
Cd01 O5 2.566(2) 1_656 ?
Cd01 N1 2.336(3) . ?
Cd01 N2 2.342(2) . ?
O1 C1 1.260(4) . ?
O2 C1 1.247(4) . ?
O3 C9 1.366(3) . ?
O3 C8 1.422(4) . ?
O4 C15 1.262(4) . ?
O5 C15 1.253(4) . ?
O6 C13 1.362(4) . ?
O6 C16 1.420(4) . ?
O7 C23 1.184(6) . ?
O8 H8 0.8200 . ?
O8 C23 1.305(5) . ?
N1 C30 1.353(4) . ?
N1 C35 1.327(4) . ?
N2 C29 1.337(4) . ?
N2 C24 1.324(4) . ?
C12 C11 1.378(4) . ?
C12 C13 1.413(4) . ?
C12 C15 1.491(4) . ?
C2 C3 1.383(5) . ?
C2 C1 1.506(4) . ?
C2 C7 1.374(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.382(4) . ?
C13 C14 1.382(4) . ?
C29 C30 1.481(4) . ?
C29 C28 1.393(4) . ?
C9 C10 1.383(4) . ?
C9 C14 1.380(4) . ?
C5 C6 1.371(5) . ?
C5 C4 1.369(5) . ?
C5 C8 1.513(4) . ?
C30 C31 1.386(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.363(5) . ?
C25 C24 1.390(4) . ?
C25 C26 1.497(5) . ?
C25 C27 1.367(5) . ?
C17 C18 1.369(5) . ?
C17 C16 1.509(4) . ?
C17 C22 1.378(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(5) . ?
C35 H35 0.9300 . ?
C35 C33 1.389(5) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C14 H14 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C21 1.390(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.384(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.373(5) . ?
C33 C32 1.378(5) . ?
C33 C34 1.496(5) . ?
C20 C23 1.511(6) . ?
C20 C19 1.351(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C19 H19 0.9300 . ?
C32 H32 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O9 H9A 0.8503 . ?
O9 H9B 0.8501 . ?

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 Cd01 O2 53.12(9) . . ?
O1 Cd01 O4 110.62(9) . 1_656 ?
O1 Cd01 O5 103.23(9) . 3_666 ?
O1 Cd01 O5 81.32(8) . 1_656 ?
O1 Cd01 N1 144.28(9) . . ?
O1 Cd01 N2 84.42(9) . . ?
O4 Cd01 O2 86.82(9) 1_656 . ?
O4 Cd01 O5 52.62(8) 1_656 1_656 ?
O4 Cd01 N1 85.81(8) 1_656 . ?
O4 Cd01 N2 153.82(9) 1_656 . ?
O5 Cd01 O2 103.05(7) 1_656 . ?
O5 Cd01 O2 155.96(8) 3_666 . ?
O5 Cd01 O4 108.31(9) 3_666 1_656 ?
O5 Cd01 O5 74.00(8) 3_666 1_656 ?
O5 Cd01 N1 100.95(9) 3_666 . ?
O5 Cd01 N2 87.80(8) 3_666 . ?
N1 Cd01 O2 98.65(9) . . ?
N1 Cd01 O5 130.94(8) . 1_656 ?
N1 Cd01 N2 70.61(9) . . ?
N2 Cd01 O2 85.69(8) . . ?
N2 Cd01 O5 153.52(9) . 1_656 ?
C1 O1 Cd01 99.1(2) . . ?
C1 O2 Cd01 84.3(2) . . ?
C9 O3 C8 118.1(3) . . ?
C15 O4 Cd01 98.76(19) . 1_454 ?
Cd01 O5 Cd01 106.00(8) 3_666 1_454 ?
C15 O5 Cd01 133.66(19) . 3_666 ?
C15 O5 Cd01 87.58(18) . 1_454 ?
C13 O6 C16 120.2(2) . . ?
C23 O8 H8 109.5 . . ?
C30 N1 Cd01 117.4(2) . . ?
C35 N1 Cd01 124.0(2) . . ?
C35 N1 C30 118.5(3) . . ?
C29 N2 Cd01 117.8(2) . . ?
C24 N2 Cd01 122.9(2) . . ?
C24 N2 C29 119.3(3) . . ?
C11 C12 C13 117.9(3) . . ?
C11 C12 C15 118.9(3) . . ?
C13 C12 C15 123.1(3) . . ?
C3 C2 C1 121.3(3) . . ?
C7 C2 C3 117.9(3) . . ?
C7 C2 C1 120.8(3) . . ?
C12 C11 H11 118.6 . . ?
C12 C11 C10 122.8(3) . . ?
C10 C11 H11 118.6 . . ?
O6 C13 C12 116.3(3) . . ?
O6 C13 C14 123.9(3) . . ?
C14 C13 C12 119.7(3) . . ?
N2 C29 C30 117.0(3) . . ?
N2 C29 C28 120.3(3) . . ?
C28 C29 C30 122.7(3) . . ?
O3 C9 C10 124.5(3) . . ?
O3 C9 C14 114.7(3) . . ?
C14 C9 C10 120.7(3) . . ?
C6 C5 C8 121.8(3) . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 C8 119.7(3) . . ?
N1 C30 C29 117.0(3) . . ?
N1 C30 C31 120.2(3) . . ?
C31 C30 C29 122.8(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
O4 C15 C12 117.7(3) . . ?
O5 C15 O4 120.0(3) . . ?
O5 C15 C12 122.3(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
O1 C1 C2 117.7(3) . . ?
O2 C1 O1 123.0(3) . . ?
O2 C1 C2 119.3(3) . . ?
C24 C25 C26 120.0(3) . . ?
C27 C25 C24 116.3(3) . . ?
C27 C25 C26 123.7(3) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 C22 118.0(3) . . ?
C22 C17 C16 120.3(3) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
N1 C35 H35 117.7 . . ?
N1 C35 C33 124.6(3) . . ?
C33 C35 H35 117.7 . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N2 C24 C25 124.0(3) . . ?
N2 C24 H24 118.0 . . ?
C25 C24 H24 118.0 . . ?
O6 C16 C17 107.4(3) . . ?
O6 C16 H16A 110.2 . . ?
O6 C16 H16B 110.2 . . ?
C17 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C13 C14 H14 119.7 . . ?
C9 C14 C13 120.5(3) . . ?
C9 C14 H14 119.7 . . ?
C2 C7 C6 121.3(3) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
O3 C8 C5 114.5(3) . . ?
O3 C8 H8A 108.6 . . ?
O3 C8 H8B 108.6 . . ?
C5 C8 H8A 108.6 . . ?
C5 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C17 C22 H22 119.4 . . ?
C17 C22 C21 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 H21 120.1 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 H28 120.3 . . ?
C35 C33 C34 120.9(3) . . ?
C32 C33 C35 115.9(3) . . ?
C32 C33 C34 123.2(3) . . ?
C21 C20 C23 123.4(4) . . ?
C19 C20 C21 118.9(4) . . ?
C19 C20 C23 117.6(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 120.7(3) . . ?
C25 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
O7 C23 O8 123.4(5) . . ?
O7 C23 C20 124.1(4) . . ?
O8 C23 C20 112.5(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.4 . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H9A O9 H9B 104.5 . . ?

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
Cd01 O1 C1 O2 -8.7(3) . . . . ?
Cd01 O1 C1 C2 167.8(2) . . . . ?
Cd01 O2 C1 O1 7.6(3) . . . . ?
Cd01 O2 C1 C2 -168.9(2) . . . . ?
Cd01 O4 C15 O5 11.2(3) 1_454 . . . ?
Cd01 O4 C15 C12 -167.4(2) 1_454 . . . ?
Cd01 O5 C15 O4 -10.0(3) 1_454 . . . ?
Cd01 O5 C15 O4 99.9(3) 3_666 . . . ?
Cd01 O5 C15 C12 168.5(2) 1_454 . . . ?
Cd01 O5 C15 C12 -81.6(4) 3_666 . . . ?
Cd01 N1 C30 C29 3.6(3) . . . . ?
Cd01 N1 C30 C31 -176.0(2) . . . . ?
Cd01 N1 C35 C33 175.6(3) . . . . ?
Cd01 N2 C29 C30 -0.8(3) . . . . ?
Cd01 N2 C29 C28 180.0(2) . . . . ?
Cd01 N2 C24 C25 -179.9(3) . . . . ?
O3 C9 C10 C11 -178.2(3) . . . . ?
O3 C9 C14 C13 178.9(3) . . . . ?
O6 C13 C14 C9 -176.5(3) . . . . ?
N1 C30 C31 C32 0.0(5) . . . . ?
N1 C35 C33 C32 0.3(6) . . . . ?
N1 C35 C33 C34 -178.9(4) . . . . ?
N2 C29 C30 N1 -1.8(4) . . . . ?
N2 C29 C30 C31 177.7(3) . . . . ?
N2 C29 C28 C27 -0.6(5) . . . . ?
C12 C11 C10 C9 -2.0(5) . . . . ?
C12 C13 C14 C9 0.7(5) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C11 C12 C13 O6 176.1(3) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C11 C12 C15 O4 -23.9(4) . . . . ?
C11 C12 C15 O5 157.6(3) . . . . ?
C13 O6 C16 C17 161.0(3) . . . . ?
C13 C12 C11 C10 2.0(5) . . . . ?
C13 C12 C15 O4 153.5(3) . . . . ?
C13 C12 C15 O5 -25.1(4) . . . . ?
C29 N2 C24 C25 -0.7(5) . . . . ?
C29 C30 C31 C32 -179.6(3) . . . . ?
C29 C28 C27 C25 0.4(6) . . . . ?
C9 O3 C8 C5 -84.0(4) . . . . ?
C5 C6 C7 C2 0.9(5) . . . . ?
C30 N1 C35 C33 -1.3(5) . . . . ?
C30 C29 C28 C27 -179.8(3) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
C3 C2 C1 O1 178.1(3) . . . . ?
C3 C2 C1 O2 -5.2(4) . . . . ?
C3 C2 C7 C6 -0.5(5) . . . . ?
C15 C12 C11 C10 179.5(3) . . . . ?
C15 C12 C13 O6 -1.2(4) . . . . ?
C15 C12 C13 C14 -178.7(3) . . . . ?
C1 C2 C3 C4 176.8(3) . . . . ?
C1 C2 C7 C6 -177.6(3) . . . . ?
C17 C18 C19 C20 1.2(6) . . . . ?
C17 C22 C21 C20 0.7(8) . . . . ?
C18 C17 C16 O6 -5.2(5) . . . . ?
C18 C17 C22 C21 -0.1(7) . . . . ?
C6 C5 C4 C3 -0.3(5) . . . . ?
C6 C5 C8 O3 -13.1(5) . . . . ?
C35 N1 C30 C29 -179.3(3) . . . . ?
C35 N1 C30 C31 1.1(5) . . . . ?
C35 C33 C32 C31 0.8(6) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C4 C5 C8 O3 168.0(3) . . . . ?
C24 N2 C29 C30 180.0(3) . . . . ?
C24 N2 C29 C28 0.7(5) . . . . ?
C24 C25 C27 C28 -0.4(6) . . . . ?
C16 O6 C13 C12 -160.7(3) . . . . ?
C16 O6 C13 C14 16.6(5) . . . . ?
C16 C17 C18 C19 -178.8(4) . . . . ?
C16 C17 C22 C21 177.9(4) . . . . ?
C14 C9 C10 C11 1.3(5) . . . . ?
C7 C2 C3 C4 -0.3(5) . . . . ?
C7 C2 C1 O1 -4.8(4) . . . . ?
C7 C2 C1 O2 171.9(3) . . . . ?
C8 O3 C9 C10 12.1(5) . . . . ?
C8 O3 C9 C14 -167.4(3) . . . . ?
C8 C5 C6 C7 -179.4(3) . . . . ?
C8 C5 C4 C3 178.6(3) . . . . ?
C22 C17 C18 C19 -0.8(6) . . . . ?
C22 C17 C16 O6 176.9(4) . . . . ?
C22 C21 C20 C23 177.6(4) . . . . ?
C22 C21 C20 C19 -0.3(7) . . . . ?
C21 C20 C23 O7 -179.7(6) . . . . ?
C21 C20 C23 O8 2.2(7) . . . . ?
C21 C20 C19 C18 -0.6(6) . . . . ?
C28 C29 C30 N1 177.4(3) . . . . ?
C28 C29 C30 C31 -3.1(5) . . . . ?
C26 C25 C24 N2 -178.3(3) . . . . ?
C26 C25 C27 C28 178.4(4) . . . . ?
C27 C25 C24 N2 0.5(5) . . . . ?
C23 C20 C19 C18 -178.6(4) . . . . ?
C19 C20 C23 O7 -1.8(8) . . . . ?
C19 C20 C23 O8 -179.8(4) . . . . ?
C34 C33 C32 C31 180.0(4) . . . . ?

_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 1.803
_oxdiff_exptl_absorpt_empirical_full_min 0.737
