# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_pt-1-102-s-bipy-bdc-cd
_database_code_depnum_ccdc_archive 'CCDC 2402026'
loop_
_audit_author_name
_audit_author_address
'Pattara Siripanich'
;The University of Melbournce
Australia
;
_audit_update_record             
;
2024-11-12 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        '[Cd((S)-L)3(bdc)2]'
_chemical_formula_moiety         'C59 H58 Cd N3 O7, 8[H2O]'
_chemical_formula_sum            'C121 H127 Cd2 N7 O17'
_chemical_formula_weight         2176.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cd'
_chemical_oxdiff_usercomment     'Clear crystal'
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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.82810(10)
_cell_length_b                   18.67620(10)
_cell_length_c                   15.42900(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6001.72(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    140820
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      76.3480
_cell_measurement_theta_min      2.8750
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.434
_exptl_absorpt_coefficient_mu    3.344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            204803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.493
_diffrn_reflns_theta_min         3.178
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  22.00   0.50    0.13    --  -47.26  42.00 135.00   50
  2  ω    -46.00 -19.00   0.50    0.50    --  -91.75  42.00 135.00   54
  3  ω    -62.00  -7.00   0.50    0.13    --  -47.26  57.00  60.00  110
  4  ω      0.00  25.00   0.50    0.13    --  -47.26  57.00  60.00   50
  5  ω    -38.00 -12.00   0.50    0.13    --    6.00 124.00  30.63   52
  6  ω    -37.00 -11.00   0.50    0.13    --    6.00 123.00 158.66   52
  7  ω    -19.00   7.00   0.50    0.13    --   14.00 103.00  78.82   52
  8  ω     -2.00  23.00   0.50    0.13    --   30.00  98.00  40.08   50
  9  ω     -5.00  27.00   0.50    0.13    --   26.00  97.00 -63.56   64
 10  ω      7.00  32.00   0.50    0.13    --   38.00  94.00-179.39   50
 11  ω     17.00  42.00   0.50    0.13    --   46.00  90.00-153.08   50
 12  ω     17.00  42.00   0.50    0.13    --   46.00  90.00 -47.11   50
 13  ω     13.00  38.00   0.50    0.13    --   42.00  90.00 -33.57   50
 14  ω     17.00  42.00   0.50    0.13    --   46.00  90.00  45.88   50
 15  ω     31.00  67.00   0.50    0.13    --   54.00  77.00 139.40   72
 16  ω     35.00  64.00   0.50    0.13    --   58.00  77.00 107.00   58
 17  ω     92.00 129.00   0.50    0.13    --   58.00  77.00 -39.67   74
 18  ω     94.00 130.00   0.50    0.13    --   58.00  77.00-102.06   72
 19  ω     43.00  79.00   0.50    0.13    --   66.00  77.00-154.61   72
 20  ω     43.00  69.00   0.50    0.13    --   66.00  77.00-172.71   52
 21  ω     43.00  69.00   0.50    0.13    --   66.00  77.00-136.86   52
 22  ω     36.00  68.00   0.50    0.13    --   58.00  77.00-102.06   64
 23  ω     44.00  69.00   0.50    0.13    --   66.00  76.00 -85.60   50
 24  ω     35.00  72.00   0.50    0.13    --   58.00  77.00 -39.67   74
 25  ω     44.00  70.00   0.50    0.13    --   66.00  76.00   8.18   52
 26  ω     43.00  69.00   0.50    0.13    --   66.00  77.00  34.54   52
 27  ω     47.00  72.00   0.50    0.13    --   70.00  77.00  54.06   50
 28  ω     36.00  64.00   0.50    0.13    --   58.00  75.00  15.11   56
 29  ω     36.00  94.00   0.50    0.13    --   58.00  76.00  68.39  116
 30  ω     86.00 112.00   0.50    0.13    --   58.00  75.00  15.11   52
 31  ω     40.00  65.00   0.50    0.13    --   62.00  75.00 -16.12   50
 32  ω     44.00  70.00   0.50    0.13    --   66.00  75.00 102.57   52
 33  ω     48.00  73.00   0.50    0.13    --   70.00  76.00 109.07   50
 34  ω     48.00  74.00   0.50    0.13    --   70.00  76.00 132.14   52
 35  ω     39.00  65.00   0.50    0.13    --   47.26  42.00 135.00   52
 36  ω     40.00  70.00   0.50    0.13    --   62.00  76.00 176.60   60
 37  ω     41.00  67.00   0.50    0.13    --   62.00  73.00 164.39   52
 38  ω    111.00 136.00   0.50    0.50    --  105.30  42.00 135.00   50
 39  ω     35.00  81.00   0.50    0.13    --   47.26  19.00 -90.00   92
 40  ω     35.00 103.00   0.50    0.50    --  105.30 -94.00-120.00  136
 41  ω     63.00 104.00   0.50    0.50    --  105.30 -94.00-150.00   82
 42  ω     34.00  91.00   0.50    0.13    --   47.26-125.00-150.00  114
 43  ω     36.00 104.00   0.50    0.50    --  105.30 -94.00 -90.00  136
 44  ω     41.00 106.00   0.50    0.50    --  105.30 -97.00  12.42  130
 45  ω     41.00  87.00   0.50    0.50    --  105.30 -94.00  30.00   92
 46  ω     39.00 105.00   0.50    0.50    --  105.30 -94.00  60.00  132
 47  ω     37.00 100.00   0.50    0.50    --  105.30 -94.00  90.00  126
 48  ω     44.00  69.00   0.50    0.50    --  105.30 -94.00 150.00   50
 49  ω     43.00 104.00   0.50    0.50    --  105.30 -96.00 171.91  122
 50  ω     37.00 105.00   0.50    0.50    --  105.30 -94.00 120.00  136
 51  ω     33.00 105.00   0.50    0.50    --  105.30 -94.00 -60.00  144
 52  ω     42.00  75.00   0.50    0.50    --  105.30 -77.00-180.00   66
 53  ω     46.00  94.00   0.50    0.50    --  105.30 -77.00 -60.00   96
 54  ω    -24.00  32.00   0.50    0.13    --   47.26 -42.00 -16.00  112
 55  ω    -77.00 -38.00   0.50    0.13    --  -47.26 -42.00 -16.00   78
 56  ω   -118.00 -81.00   0.50    0.13    --  -47.26 -42.00 -16.00   74
 57  ω   -116.00 -37.00   0.50    0.13    --  -47.26 -19.00  60.00  158
 58  ω    -52.00 -20.00   0.50    0.13    --  -47.26 125.00-180.00   64
 59  ω    -84.00 -55.00   0.50    0.13    --  -47.26 125.00-180.00   58
 60  ω    -96.00 -70.00   0.50    0.50    --  -91.75 -77.00-180.00   52
 61  ω   -163.00-118.00   0.50    0.50    --  -91.75 -77.00-180.00   90
 62  ω   -162.00 -69.00   0.50    0.50    --  -91.75 -77.00-120.00  186
 63  ω    -82.00 -51.00   0.50    0.13    --  -74.00 -76.00  -1.06   62
 64  ω   -150.00 -70.00   0.50    0.50    --  -91.75 -77.00 120.00  160
 65  ω   -159.00 -70.00   0.50    0.50    --  -91.75 -77.00 150.00  178
 66  ω    -76.00 -51.00   0.50    0.13    --  -74.00 -76.00 160.53   50
 67  ω    -94.00 -69.00   0.50    0.50    --  -91.75 -77.00 161.06   50
 68  ω   -151.00 -99.00   0.50    0.50    --  -91.75 -77.00 161.06  104
 69  ω   -161.00 -69.00   0.50    0.50    --  -91.75 -76.00 111.30  184
 70  ω   -161.00 -69.00   0.50    0.50    --  -91.75 -76.00   2.72  184
 71  ω   -159.00 -69.00   0.50    0.50    --  -91.75 -76.00 -71.25  180
 72  ω   -113.00 -68.00   0.50    0.50    --  -90.00 -76.00 -86.85   90
 73  ω    -96.00 -70.00   0.50    0.50    --  -91.75 -75.00-171.26   52
 74  ω   -150.00-124.00   0.50    0.50    --  -90.00 -76.00 -86.85   52
 75  ω   -160.00-104.00   0.50    0.50    --  -91.75 -75.00-171.26  112
 76  ω   -132.00 -67.00   0.50    0.50    --  -90.00 -76.00 -27.68  130
 77  ω    -84.00 -56.00   0.50    0.50    --  -78.00 -75.00 -61.66   56
 78  ω    -93.00 -68.00   0.50    0.50    --  -90.00 -75.00  36.85   50
 79  ω    -76.00 -51.00   0.50    0.13    --  -74.00 -76.00  66.70   50
 80  ω   -115.00 -56.00   0.50    0.50    --  -78.00 -75.00 143.98  118
 81  ω    -78.00 -52.00   0.50    0.13    --  -74.00 -75.00 179.52   52
 82  ω   -155.00 -68.00   0.50    0.50    --  -90.00 -75.00  55.04  174
 83  ω   -162.00-102.00   0.50    0.50    --  -90.00 -75.00  36.85  120
 84  ω   -106.00 -70.00   0.50    0.50    --  -91.75 -74.00  28.44   72
 85  ω   -152.00 -68.00   0.50    0.50    --  -90.00 -74.00  95.52  168
 86  ω   -158.00-132.00   0.50    0.50    --  -91.75 -74.00  28.44   52
 87  ω    -86.00 -60.00   0.50    0.50    --  -82.00 -74.00  79.65   52
 88  ω    -91.00 -65.00   0.50    0.50    --  -86.00 -74.00  70.88   52
 89  ω    -83.00 -56.00   0.50    0.50    --  -78.00 -74.00 121.02   54
 90  ω    -77.00 -52.00   0.50    0.13    --  -74.00 -74.00 -39.57   50
 91  ω    -94.00 -59.00   0.50    0.50    --  -78.00 -73.00 -94.16   70
 92  ω    -86.00 -60.00   0.50    0.50    --  -82.00 -75.00-137.61   52
 93  ω   -161.00 -70.00   0.50    0.50    --  -91.75 -75.00-157.95  182
 94  ω   -138.00 -72.00   0.50    0.50    --  -91.75 -75.00-139.03  132
 95  ω    -78.00 -53.00   0.50    0.13    --  -74.00 -73.00-139.42   50
 96  ω    -83.00 -57.00   0.50    0.50    --  -78.00 -73.00 -51.91   52
 97  ω    -78.00 -53.00   0.50    0.13    --  -74.00 -73.00 -84.15   50
 98  ω    -91.00 -65.00   0.50    0.50    --  -86.00 -73.00 -49.05   52
 99  ω   -137.00 -71.00   0.50    0.50    --  -91.75 -73.00 -62.80  132
100  ω   -160.00-122.00   0.50    0.50    --  -91.75 -72.00 -55.54   76
101  ω   -161.00 -71.00   0.50    0.50    --  -91.75 -73.00-111.43  180
102  ω    -97.00 -71.00   0.50    0.50    --  -91.75 -72.00 -55.54   52
103  ω    -88.00 -62.00   0.50    0.50    --  -82.00 -73.00  54.23   52
104  ω    -95.00 -70.00   0.50    0.50    --  -91.75 -74.00 126.91   50
105  ω   -159.00 -71.00   0.50    0.50    --  -91.75 -72.00  63.26  176
106  ω   -159.00 -71.00   0.50    0.50    --  -91.75 -71.00 -16.18  176
107  ω    -83.00 -58.00   0.50    0.50    --  -78.00 -71.00-165.86   50
108  ω    -88.00 -63.00   0.50    0.50    --  -82.00 -68.00-119.13   50
109  ω    -97.00 -72.00   0.50    0.50    --  -91.75 -71.00   5.10   50
110  ω   -155.00-121.00   0.50    0.50    --  -91.75 -42.00 -16.00   68
111  ω    -98.00 -73.00   0.50    0.50    --  -91.75 -67.00 160.75   50
112  ω   -153.00-128.00   0.50    0.50    --  -91.75 -67.00 160.75   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0192479000
_diffrn_orient_matrix_UB_12      0.0093171000
_diffrn_orient_matrix_UB_13      -0.0957540000
_diffrn_orient_matrix_UB_21      0.0338526000
_diffrn_orient_matrix_UB_22      -0.0733076000
_diffrn_orient_matrix_UB_23      0.0019735000
_diffrn_orient_matrix_UB_31      -0.0629002000
_diffrn_orient_matrix_UB_32      -0.0366272000
_diffrn_orient_matrix_UB_33      -0.0282149000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                12038
_reflns_number_total             12291
_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 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Flack x determined using 5202 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         12291
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.092
_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)+(0.0955P)²+5.1726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H22A,H22B} of O22, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H21A,H21B} of O21
2. Restrained distances
 C63-N12
 1.36 with sigma of 0.02
 N12-C62
 1.45 with sigma of 0.02
 N12-C64
 1.46 with sigma of 0.02
 O20-H21B
 2.027 with sigma of 0.02
 O23-H21A
 2.026 with sigma of 0.02
 H22A-O21
 1.909 with sigma of 0.02
 H22B-O25_$1
 2.006 with sigma of 0.02
 C63-C62
 2.46 with sigma of 0.04
 C63-C64
 2.45 with sigma of 0.04
 N12-C62 \\sim N12-C64
 with sigma of 0.02
3. Restrained planarity
 C63, N12, C62, C64
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C63 \\sim N12 \\sim C62 \\sim C64: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(O22) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O21) \\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C32) = Uanis(C33)
Uanis(C80) = Uanis(C81)
Uanis(C77) = Uanis(C78)
Uanis(O23) = Uanis(N12)
5. Rigid body (RIGU) restrains
 C63, N12, C62, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O22(0.5) H22A(0.5) H22B(0.5) C63(0.5) H63(0.5) N12(0.5) C62(0.5)
 H62A(0.5) H62B(0.5) H62C(0.5) C64(0.5) H64A(0.5) H64B(0.5) H64C(0.5) O23(0.5)
 O21(0.5) H21A(0.5) H21B(0.5)
7.a Free rotating group:
 O22(H22A,H22B), O21(H21A,H21B)
7.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C34(H34A,H34B), C40(H40A,H40B), C76(H76A,H76B), C79(H79A,
 H79B), C32(H32A,H32B), C37(H37A,H37B), C42(H42A,H42B), C35(H35A,H35B),
 C36(H36A,H36B), C41(H41A,H41B), C47(H47A,H47B), C78(H78A,H78B), C80(H80A,H80B),
  C77(H77A,H77B)
7.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C25(H25), C75(H75), C24(H24), C53(H53), C50(H50), C60(H60),
 C57(H57), C52(H52), C59(H59), C51(H51), C69(H69), C21(H21), C67(H67), C31(H31),
  C65(H65), C44(H44), C56(H56), C66(H66), C63(H63)
7.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C48(H48A,H48B,H48C), C81(H81A,H81B,H81C), C62(H62A,H62B,
 H62C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cd2 Cd 0.61608(2) 0.36008(2) 0.52995(2) 0.02096(11) Uani 1 1 d . . . . .
O18 O 0.59202(16) 0.54207(18) -0.0617(2) 0.0238(7) Uani 1 1 d . . . . .
O19 O 0.49891(18) 0.3774(2) 0.5686(3) 0.0309(8) Uani 1 1 d . . . . .
O17 O 0.67293(18) 0.5468(2) 0.1256(2) 0.0309(8) Uani 1 1 d . . . . .
O20 O 0.53020(18) 0.2907(2) 0.4802(3) 0.0352(8) Uani 1 1 d D . . . .
O26 O 0.4887(2) 0.0809(2) 0.7819(3) 0.0380(9) Uani 1 1 d . . . . .
N10 N 0.6041(2) 0.4382(2) 0.4164(3) 0.0248(8) Uani 1 1 d . . . . .
O25 O 0.1862(2) 0.2273(3) 0.5539(3) 0.0443(10) Uani 1 1 d . . . . .
O24 O 0.2273(2) 0.1375(3) 0.4831(3) 0.0473(10) Uani 1 1 d . . . . .
C23 C 0.6518(2) 0.5519(3) -0.2322(3) 0.0214(9) Uani 1 1 d . . . . .
N11 N 0.6181(3) 0.2762(2) 0.6426(3) 0.0315(9) Uani 1 1 d . . . . .
N8 N 0.63065(18) 0.4547(2) -0.3685(3) 0.0222(8) Uani 1 1 d . . . . .
C27 C 0.6357(2) 0.5959(2) -0.0779(3) 0.0205(9) Uani 1 1 d . . . . .
C46 C 0.6209(3) 0.5926(2) 0.1352(3) 0.0248(9) Uani 1 1 d . . . . .
C9 C 0.6076(2) 0.6416(2) 0.0690(3) 0.0223(9) Uani 1 1 d . . . . .
C73 C 0.5766(2) 0.0159(2) 0.9740(3) 0.0237(9) Uani 1 1 d . . . . .
C22 C 0.5909(2) 0.5247(3) -0.2493(3) 0.0227(9) Uani 1 1 d . . . . .
H22 H 0.555279 0.538818 -0.214890 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6649(2) 0.6024(2) -0.1598(3) 0.0218(9) Uani 1 1 d . . . . .
C25 C 0.6889(2) 0.4823(3) -0.3538(3) 0.0268(10) Uani 1 1 d . . . . .
H25 H 0.723225 0.468499 -0.390701 0.032 Uiso 1 1 calc R U . . .
C75 C 0.6333(2) 0.1158(3) 0.9107(4) 0.0263(10) Uani 1 1 d . . . . .
H75 H 0.667966 0.148879 0.912552 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6922(2) 0.7017(2) -0.0264(3) 0.0221(9) Uani 1 1 d . . . . .
C28 C 0.6477(2) 0.6451(2) -0.0121(3) 0.0218(9) Uani 1 1 d . . . . .
C74 C 0.6288(2) 0.0633(2) 0.9754(3) 0.0246(9) Uani 1 1 d . . . . .
C24 C 0.7014(2) 0.5306(3) -0.2869(3) 0.0271(10) Uani 1 1 d . . . . .
H24 H 0.743603 0.548749 -0.278644 0.033 Uiso 1 1 calc R U . . .
C53 C 0.6091(3) 0.4640(3) 0.2641(3) 0.0263(10) Uani 1 1 d . . . . .
H53 H 0.616898 0.447222 0.206928 0.032 Uiso 1 1 calc R U . . .
C39 C 0.5397(3) 0.7403(3) 0.0043(4) 0.0273(10) Uani 1 1 d . . . . .
H39A H 0.537132 0.713531 -0.050948 0.033 Uiso 1 1 calc R U . . .
H39B H 0.575528 0.774875 -0.000773 0.033 Uiso 1 1 calc R U . . .
C70 C 0.5886(3) 0.1210(3) 0.8435(3) 0.0258(10) Uani 1 1 d . . . . .
C54 C 0.4883(2) 0.3212(3) 0.5261(4) 0.0275(10) Uani 1 1 d . . . . .
C55 C 0.4219(2) 0.2882(3) 0.5303(4) 0.0277(9) Uani 1 1 d . . . . .
C50 C 0.5793(3) 0.5553(3) 0.3651(3) 0.0289(10) Uani 1 1 d . . . . .
H50 H 0.567245 0.603157 0.378342 0.035 Uiso 1 1 calc R U . . .
C34 C 0.7079(2) 0.7526(3) 0.0472(3) 0.0273(10) Uani 1 1 d . . . . .
H34A H 0.716779 0.724521 0.100253 0.033 Uiso 1 1 calc R U . . .
H34B H 0.670077 0.783269 0.058763 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5820(2) 0.5878(3) 0.2083(3) 0.0266(10) Uani 1 1 d . . . . .
C58 C 0.2997(2) 0.2273(3) 0.5307(4) 0.0333(11) Uani 1 1 d . . . . .
C60 C 0.3710(3) 0.3250(3) 0.5664(4) 0.0360(12) Uani 1 1 d . . . . .
H60 H 0.377408 0.370944 0.591259 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5550(2) 0.6882(3) 0.0763(3) 0.0257(10) Uani 1 1 d . . . . .
C30 C 0.7206(2) 0.7087(3) -0.1073(3) 0.0245(10) Uani 1 1 d . . . . .
C72 C 0.5293(2) 0.0233(3) 0.9097(3) 0.0249(10) Uani 1 1 d . . . . .
C40 C 0.4774(3) 0.7820(3) 0.0164(4) 0.0316(11) Uani 1 1 d . . . . .
H40A H 0.440875 0.752262 -0.003226 0.038 Uiso 1 1 calc R U . . .
H40B H 0.478605 0.825655 -0.019982 0.038 Uiso 1 1 calc R U . . .
C57 C 0.3509(3) 0.1895(3) 0.5001(5) 0.0432(14) Uani 1 1 d . . . . .
H57 H 0.344780 0.142119 0.479192 0.052 Uiso 1 1 calc R U . . .
C49 C 0.5907(2) 0.5353(3) 0.2791(3) 0.0258(10) Uani 1 1 d . . . . .
C52 C 0.6157(3) 0.4188(3) 0.3343(3) 0.0255(9) Uani 1 1 d . . . . .
H52 H 0.629360 0.371089 0.323716 0.031 Uiso 1 1 calc R U . . .
C59 C 0.3096(3) 0.2937(3) 0.5661(4) 0.0363(12) Uani 1 1 d . . . . .
H59 H 0.274492 0.319001 0.590759 0.044 Uiso 1 1 calc R U . . .
C51 C 0.5854(3) 0.5057(3) 0.4306(3) 0.0279(10) Uani 1 1 d . . . . .
H51 H 0.575929 0.520034 0.488268 0.033 Uiso 1 1 calc R U . . .
C69 C 0.6137(3) 0.2450(3) 0.7935(4) 0.0329(11) Uani 1 1 d . . . . .
H69 H 0.618081 0.259951 0.852061 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5825(2) 0.4763(3) -0.3179(3) 0.0236(9) Uani 1 1 d . . . . .
H21 H 0.540728 0.458058 -0.328786 0.028 Uiso 1 1 calc R U . . .
C76 C 0.6808(3) 0.0599(3) 1.0441(4) 0.0325(11) Uani 1 1 d . . . . .
H76A H 0.723053 0.067183 1.016088 0.039 Uiso 1 1 calc R U . . .
H76B H 0.674213 0.099592 1.085758 0.039 Uiso 1 1 calc R U . . .
C68 C 0.5980(3) 0.1745(3) 0.7745(3) 0.0280(10) Uani 1 1 d . . . . .
C79 C 0.5730(3) -0.0445(3) 1.0390(4) 0.0327(11) Uani 1 1 d . . . . .
H79A H 0.583861 -0.089847 1.009344 0.039 Uiso 1 1 calc R U . . .
H79B H 0.528162 -0.048441 1.059921 0.039 Uiso 1 1 calc R U . . .
C67 C 0.5918(4) 0.1567(3) 0.6859(4) 0.0399(14) Uani 1 1 d . . . . .
H67 H 0.580265 0.109351 0.669615 0.048 Uiso 1 1 calc R U . . .
C61 C 0.2337(3) 0.1950(3) 0.5236(4) 0.0342(11) Uani 1 1 d . . . . .
C31 C 0.7067(2) 0.6598(3) -0.1728(3) 0.0248(10) Uani 1 1 d . . . . .
H31 H 0.726376 0.665699 -0.227877 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6207(3) 0.4721(3) -0.0482(5) 0.0401(9) Uani 1 1 d . . . . .
H32A H 0.656366 0.475352 -0.005973 0.048 Uiso 1 1 calc R U . . .
H32B H 0.637874 0.453091 -0.103469 0.048 Uiso 1 1 calc R U . . .
C65 C 0.6228(3) 0.2935(3) 0.7266(4) 0.0345(12) Uani 1 1 d . . . . .
H65 H 0.632963 0.341627 0.741060 0.041 Uiso 1 1 calc R U . . .
C37 C 0.7675(3) 0.7687(3) -0.1281(4) 0.0318(11) Uani 1 1 d . . . . .
H37A H 0.811739 0.749335 -0.128457 0.038 Uiso 1 1 calc R U . . .
H37B H 0.758180 0.787573 -0.186723 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5307(3) 0.6358(3) 0.2153(3) 0.0297(10) Uani 1 1 d . . . . .
H44 H 0.504419 0.634070 0.265632 0.036 Uiso 1 1 calc R U . . .
C56 C 0.4121(3) 0.2196(3) 0.4992(5) 0.0422(14) Uani 1 1 d . . . . .
H56 H 0.447246 0.192884 0.477057 0.051 Uiso 1 1 calc R U . . .
C71 C 0.5359(3) 0.0746(3) 0.8449(3) 0.0274(10) Uani 1 1 d . . . . .
C42 C 0.4608(3) 0.7363(3) 0.1646(4) 0.0389(13) Uani 1 1 d . . . . .
H42A H 0.420486 0.711379 0.148772 0.047 Uiso 1 1 calc R U . . .
H42B H 0.458095 0.749438 0.226613 0.047 Uiso 1 1 calc R U . . .
C43 C 0.5167(2) 0.6859(3) 0.1515(4) 0.0290(11) Uani 1 1 d . . . . .
C35 C 0.7662(3) 0.8007(3) 0.0273(5) 0.0452(14) Uani 1 1 d . . . . .
H35A H 0.767194 0.841059 0.068874 0.054 Uiso 1 1 calc R U . . .
H35B H 0.806162 0.772672 0.034865 0.054 Uiso 1 1 calc R U . . .
C36 C 0.7635(4) 0.8294(4) -0.0630(4) 0.0451(15) Uani 1 1 d . . . . .
H36A H 0.799582 0.863040 -0.072381 0.054 Uiso 1 1 calc R U . . .
H36B H 0.722871 0.856048 -0.071451 0.054 Uiso 1 1 calc R U . . .
C41 C 0.4669(3) 0.8035(3) 0.1110(4) 0.0382(13) Uani 1 1 d . . . . .
H41A H 0.503576 0.832468 0.131856 0.046 Uiso 1 1 calc R U . . .
H41B H 0.427349 0.832623 0.116337 0.046 Uiso 1 1 calc R U . . .
C47 C 0.7246(3) 0.5606(3) 0.1864(4) 0.0346(12) Uani 1 1 d . . . . .
H47A H 0.706776 0.569820 0.244870 0.042 Uiso 1 1 calc R U . . .
H47B H 0.749137 0.603411 0.168043 0.042 Uiso 1 1 calc R U . . .
C78 C 0.6168(4) -0.0357(5) 1.1165(6) 0.0706(19) Uani 1 1 d . . . . .
H78A H 0.596989 -0.001626 1.157797 0.085 Uiso 1 1 calc R U . . .
H78B H 0.621151 -0.082371 1.146296 0.085 Uiso 1 1 calc R U . . .
C33 C 0.5690(3) 0.4241(3) -0.0143(5) 0.0401(9) Uani 1 1 d . . . . .
H33A H 0.535449 0.418643 -0.058322 0.060 Uiso 1 1 calc R U . . .
H33B H 0.550451 0.445122 0.038222 0.060 Uiso 1 1 calc R U . . .
H33C H 0.587254 0.377071 -0.000569 0.060 Uiso 1 1 calc R U . . .
C48 C 0.7681(3) 0.4962(4) 0.1889(5) 0.0467(16) Uani 1 1 d . . . . .
H48A H 0.781494 0.484033 0.129814 0.070 Uiso 1 1 calc R U . . .
H48B H 0.745061 0.455623 0.214411 0.070 Uiso 1 1 calc R U . . .
H48C H 0.806062 0.507113 0.224037 0.070 Uiso 1 1 calc R U . . .
C66 C 0.6025(3) 0.2078(3) 0.6230(4) 0.0409(14) Uani 1 1 d . . . . .
H66 H 0.598695 0.194509 0.563827 0.049 Uiso 1 1 calc R U . . .
C80 C 0.4419(4) 0.1355(5) 0.8013(5) 0.0629(15) Uani 1 1 d . . . . .
H80A H 0.463959 0.181148 0.814491 0.075 Uiso 1 1 calc R U . . .
H80B H 0.416627 0.121317 0.852888 0.075 Uiso 1 1 calc R U . . .
C81 C 0.3981(4) 0.1456(5) 0.7259(5) 0.0629(15) Uani 1 1 d . . . . .
H81A H 0.420895 0.170864 0.679545 0.094 Uiso 1 1 calc R U . . .
H81B H 0.360655 0.173699 0.743838 0.094 Uiso 1 1 calc R U . . .
H81C H 0.383861 0.098705 0.704638 0.094 Uiso 1 1 calc R U . . .
C77 C 0.6819(4) -0.0091(5) 1.0926(6) 0.0706(19) Uani 1 1 d . . . . .
H77A H 0.703632 -0.045745 1.056691 0.085 Uiso 1 1 calc R U . . .
H77B H 0.707548 -0.002748 1.146158 0.085 Uiso 1 1 calc R U . . .
O22 O 0.6633(5) 0.1675(6) 0.3176(7) 0.059(3) Uani 0.5 1 d G U P . .
H22A H 0.624682 0.158732 0.336367 0.071 Uiso 0.5 1 d DG U P . .
H22B H 0.675139 0.205608 0.345783 0.071 Uiso 0.5 1 d DG U P . .
C63 C 0.3842(12) 0.2292(13) 0.2847(14) 0.090(5) Uani 0.5 1 d D U P . .
H63 H 0.398716 0.277404 0.286100 0.108 Uiso 0.5 1 calc R U P . .
N12 N 0.3250(13) 0.2043(13) 0.2878(12) 0.139(6) Uani 0.5 1 d D U P . .
C62 C 0.2940(11) 0.2705(15) 0.3079(11) 0.107(6) Uani 0.5 1 d D U P . .
H62A H 0.326402 0.306950 0.321005 0.161 Uiso 0.5 1 calc R U P . .
H62B H 0.265976 0.263952 0.358361 0.161 Uiso 0.5 1 calc R U P . .
H62C H 0.268207 0.286038 0.258188 0.161 Uiso 0.5 1 calc R U P . .
C64 C 0.2884(10) 0.1468(15) 0.2692(12) 0.099(7) Uani 0.5 1 d D U P . .
H64A H 0.275856 0.148325 0.208035 0.148 Uiso 0.5 1 calc R U P . .
H64B H 0.249880 0.147346 0.305642 0.148 Uiso 0.5 1 calc R U P . .
H64C H 0.312934 0.103019 0.280460 0.148 Uiso 0.5 1 calc R U P . .
O23 O 0.4181(12) 0.1692(15) 0.2792(12) 0.139(6) Uani 0.5 1 d D . P . .
O21 O 0.5348(5) 0.1738(6) 0.3653(9) 0.066(3) Uani 0.5 1 d DG U P . .
H21A H 0.503955 0.193234 0.335558 0.099 Uiso 0.5 1 d DG U P . .
H21B H 0.550110 0.208726 0.396444 0.099 Uiso 0.5 1 d DG U P . .


_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
Cd2 O19 2.533(4) . ?
Cd2 O20 2.338(4) . ?
Cd2 N10 2.294(4) . ?
Cd2 O25 2.543(4) 4_556 ?
Cd2 O24 2.326(4) 4_556 ?
Cd2 N11 2.341(4) . ?
Cd2 N8 2.381(4) 1_556 ?
Cd2 C54 2.760(5) . ?
O18 C27 1.378(6) . ?
O18 C32 1.453(6) . ?
O19 C54 1.256(6) . ?
O17 C46 1.389(6) . ?
O17 C47 1.451(7) . ?
O20 C54 1.261(6) . ?
O26 C71 1.387(7) . ?
O26 C80 1.443(11) . ?
N10 C52 1.340(6) . ?
N10 C51 1.338(7) . ?
O25 C61 1.250(8) . ?
O24 C61 1.251(7) . ?
C23 C22 1.392(7) . ?
C23 C26 1.487(7) . ?
C23 C24 1.392(7) . ?
N11 C65 1.338(7) . ?
N11 C66 1.352(7) . ?
N8 C25 1.337(6) . ?
N8 C21 1.333(6) . ?
C27 C26 1.408(7) . ?
C27 C28 1.392(7) . ?
C46 C9 1.398(6) . ?
C46 C45 1.391(7) . ?
C9 C28 1.506(6) . ?
C9 C38 1.405(7) . ?
C73 C74 1.402(7) . ?
C73 C72 1.406(7) . ?
C73 C79 1.511(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.403(7) . ?
C26 C31 1.396(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.396(7) . ?
C75 H75 0.9500 . ?
C75 C74 1.402(7) . ?
C75 C70 1.397(8) . ?
C29 C28 1.423(6) . ?
C29 C34 1.517(7) . ?
C29 C30 1.387(7) . ?
C74 C76 1.517(7) . ?
C24 H24 0.9500 . ?
C53 H53 0.9500 . ?
C53 C49 1.406(7) . ?
C53 C52 1.378(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.510(7) . ?
C39 C40 1.524(7) . ?
C70 C68 1.474(7) . ?
C70 C71 1.397(7) . ?
C54 C55 1.515(6) . ?
C55 C60 1.381(8) . ?
C55 C56 1.383(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.399(7) . ?
C50 C51 1.376(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.541(8) . ?
C45 C49 1.480(7) . ?
C45 C44 1.398(7) . ?
C58 C57 1.364(9) . ?
C58 C59 1.371(8) . ?
C58 C61 1.505(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.405(7) . ?
C38 C43 1.409(7) . ?
C30 C31 1.392(7) . ?
C30 C37 1.522(7) . ?
C72 C72 1.497(10) 2_655 ?
C72 C71 1.392(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.530(9) . ?
C57 H57 0.9500 . ?
C57 C56 1.393(8) . ?
C52 H52 0.9500 . ?
C59 H59 0.9500 . ?
C51 H51 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.388(7) . ?
C69 C65 1.387(7) . ?
C21 H21 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.491(9) . ?
C68 C67 1.412(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C78 1.514(9) . ?
C67 H67 0.9500 . ?
C67 C66 1.379(8) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.495(8) . ?
C65 H65 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.516(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.389(7) . ?
C56 H56 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.511(7) . ?
C42 C41 1.508(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.494(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.506(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C77 1.490(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C66 H66 0.9500 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.490(9) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
O22 H22A 0.8698 . ?
O22 H22B 0.8696 . ?
C63 H63 0.9500 . ?
C63 N12 1.32(2) . ?
C63 O23 1.33(3) . ?
N12 C62 1.429(18) . ?
N12 C64 1.347(18) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O21 H21A 0.8691 . ?
O21 H21B 0.8700 . ?

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
O19 Cd2 O25 138.98(14) . 4_556 ?
O19 Cd2 C54 27.03(14) . . ?
O20 Cd2 O19 53.91(12) . . ?
O20 Cd2 O25 85.20(15) . 4_556 ?
O20 Cd2 N11 83.50(17) . . ?
O20 Cd2 N8 136.46(13) . 1_556 ?
O20 Cd2 C54 27.05(14) . . ?
N10 Cd2 O19 89.67(14) . . ?
N10 Cd2 O20 91.07(15) . . ?
N10 Cd2 O25 94.71(15) . 4_556 ?
N10 Cd2 O24 91.68(16) . 4_556 ?
N10 Cd2 N11 174.35(17) . . ?
N10 Cd2 N8 92.56(15) . 1_556 ?
N10 Cd2 C54 92.65(15) . . ?
O25 Cd2 C54 111.95(15) 4_556 . ?
O24 Cd2 O19 167.83(14) 4_556 . ?
O24 Cd2 O20 138.12(15) 4_556 . ?
O24 Cd2 O25 52.92(16) 4_556 4_556 ?
O24 Cd2 N11 93.40(18) 4_556 . ?
O24 Cd2 N8 85.13(15) 4_556 1_556 ?
O24 Cd2 C54 164.60(16) 4_556 . ?
N11 Cd2 O19 85.88(16) . . ?
N11 Cd2 O25 86.42(16) . 4_556 ?
N11 Cd2 N8 90.32(15) . 1_556 ?
N11 Cd2 C54 81.81(17) . . ?
N8 Cd2 O19 82.73(12) 1_556 . ?
N8 Cd2 O25 137.54(14) 1_556 4_556 ?
N8 Cd2 C54 109.41(14) 1_556 . ?
C27 O18 C32 114.3(4) . . ?
C54 O19 Cd2 86.6(3) . . ?
C46 O17 C47 113.6(4) . . ?
C54 O20 Cd2 95.4(3) . . ?
C71 O26 C80 113.2(5) . . ?
C52 N10 Cd2 122.1(3) . . ?
C51 N10 Cd2 120.4(3) . . ?
C51 N10 C52 117.5(4) . . ?
C61 O25 Cd2 87.4(3) . 4_456 ?
C61 O24 Cd2 97.6(4) . 4_456 ?
C22 C23 C26 122.7(4) . . ?
C22 C23 C24 117.2(4) . . ?
C24 C23 C26 120.1(4) . . ?
C65 N11 Cd2 123.9(3) . . ?
C65 N11 C66 117.5(5) . . ?
C66 N11 Cd2 117.5(4) . . ?
C25 N8 Cd2 120.9(3) . 1_554 ?
C21 N8 Cd2 121.0(3) . 1_554 ?
C21 N8 C25 117.7(4) . . ?
O18 C27 C26 120.7(4) . . ?
O18 C27 C28 117.9(4) . . ?
C28 C27 C26 121.3(4) . . ?
O17 C46 C9 118.6(4) . . ?
O17 C46 C45 120.1(4) . . ?
C45 C46 C9 121.2(5) . . ?
C46 C9 C28 121.7(4) . . ?
C46 C9 C38 120.1(4) . . ?
C38 C9 C28 118.2(4) . . ?
C74 C73 C72 119.5(4) . . ?
C74 C73 C79 120.0(5) . . ?
C72 C73 C79 120.4(4) . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.5(4) . . ?
C21 C22 H22 120.3 . . ?
C27 C26 C23 122.7(4) . . ?
C31 C26 C23 119.6(4) . . ?
C31 C26 C27 117.7(4) . . ?
N8 C25 H25 118.5 . . ?
N8 C25 C24 123.0(5) . . ?
C24 C25 H25 118.5 . . ?
C74 C75 H75 119.0 . . ?
C70 C75 H75 119.0 . . ?
C70 C75 C74 122.1(5) . . ?
C28 C29 C34 119.4(4) . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 C34 121.5(4) . . ?
C27 C28 C9 118.5(4) . . ?
C27 C28 C29 119.7(4) . . ?
C29 C28 C9 121.5(4) . . ?
C73 C74 C75 118.9(5) . . ?
C73 C74 C76 122.5(4) . . ?
C75 C74 C76 118.6(4) . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C49 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C49 118.5(5) . . ?
H39A C39 H39B 107.6 . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
C38 C39 C40 114.7(4) . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C75 C70 C68 119.6(5) . . ?
C75 C70 C71 118.0(5) . . ?
C71 C70 C68 122.4(5) . . ?
O19 C54 Cd2 66.4(3) . . ?
O19 C54 O20 123.3(5) . . ?
O19 C54 C55 118.6(5) . . ?
O20 C54 Cd2 57.5(3) . . ?
O20 C54 C55 118.2(5) . . ?
C55 C54 Cd2 170.5(4) . . ?
C60 C55 C54 121.0(5) . . ?
C60 C55 C56 119.1(5) . . ?
C56 C55 C54 119.8(5) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 120.0(5) . . ?
C29 C34 H34A 109.0 . . ?
C29 C34 H34B 109.0 . . ?
C29 C34 C35 112.7(5) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C46 C45 C49 124.7(5) . . ?
C46 C45 C44 117.9(5) . . ?
C44 C45 C49 117.4(5) . . ?
C57 C58 C59 119.3(5) . . ?
C57 C58 C61 118.8(5) . . ?
C59 C58 C61 122.0(5) . . ?
C55 C60 H60 120.3 . . ?
C55 C60 C59 119.4(5) . . ?
C59 C60 H60 120.3 . . ?
C9 C38 C39 120.4(4) . . ?
C9 C38 C43 119.2(4) . . ?
C43 C38 C39 120.4(4) . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 C37 122.2(5) . . ?
C31 C30 C37 117.6(5) . . ?
C73 C72 C72 120.9(4) . 2_655 ?
C71 C72 C73 120.3(4) . . ?
C71 C72 C72 118.8(4) . 2_655 ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C39 C40 C41 111.9(5) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C58 C57 H57 119.7 . . ?
C58 C57 C56 120.6(5) . . ?
C56 C57 H57 119.7 . . ?
C53 C49 C45 122.7(5) . . ?
C50 C49 C53 117.1(5) . . ?
C50 C49 C45 120.2(5) . . ?
N10 C52 C53 124.0(5) . . ?
N10 C52 H52 118.0 . . ?
C53 C52 H52 118.0 . . ?
C58 C59 C60 120.9(6) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
N10 C51 C50 122.8(5) . . ?
N10 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
C68 C69 H69 120.2 . . ?
C65 C69 H69 120.2 . . ?
C65 C69 C68 119.6(5) . . ?
N8 C21 C22 122.9(4) . . ?
N8 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C74 C76 H76A 108.9 . . ?
C74 C76 H76B 108.9 . . ?
H76A C76 H76B 107.7 . . ?
C77 C76 C74 113.5(5) . . ?
C77 C76 H76A 108.9 . . ?
C77 C76 H76B 108.9 . . ?
C69 C68 C70 121.4(5) . . ?
C69 C68 C67 116.7(5) . . ?
C67 C68 C70 121.8(5) . . ?
C73 C79 H79A 108.7 . . ?
C73 C79 H79B 108.7 . . ?
C73 C79 C78 114.4(5) . . ?
H79A C79 H79B 107.6 . . ?
C78 C79 H79A 108.7 . . ?
C78 C79 H79B 108.7 . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.2(5) . . ?
C66 C67 H67 119.9 . . ?
O25 C61 O24 121.2(5) . . ?
O25 C61 C58 120.2(5) . . ?
O24 C61 C58 118.5(5) . . ?
C26 C31 H31 119.0 . . ?
C30 C31 C26 121.9(5) . . ?
C30 C31 H31 119.0 . . ?
O18 C32 H32A 110.3 . . ?
O18 C32 H32B 110.3 . . ?
O18 C32 C33 107.1(5) . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
N11 C65 C69 123.5(5) . . ?
N11 C65 H65 118.2 . . ?
C69 C65 H65 118.2 . . ?
C30 C37 H37A 109.2 . . ?
C30 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C36 C37 C30 112.1(5) . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C45 C44 H44 118.8 . . ?
C43 C44 C45 122.4(5) . . ?
C43 C44 H44 118.8 . . ?
C55 C56 C57 120.4(6) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
O26 C71 C70 119.6(5) . . ?
O26 C71 C72 119.4(5) . . ?
C72 C71 C70 121.1(5) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C41 C42 C43 112.4(5) . . ?
C38 C43 C42 121.8(5) . . ?
C44 C43 C38 119.1(5) . . ?
C44 C43 C42 119.1(5) . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.4(5) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C35 C36 C37 110.3(5) . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
C42 C41 C40 108.4(5) . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O17 C47 H47A 110.0 . . ?
O17 C47 H47B 110.0 . . ?
O17 C47 C48 108.7(5) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
C79 C78 H78A 109.0 . . ?
C79 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
C77 C78 C79 113.0(7) . . ?
C77 C78 H78A 109.0 . . ?
C77 C78 H78B 109.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N11 C66 C67 122.4(5) . . ?
N11 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
O26 C80 H80A 109.7 . . ?
O26 C80 H80B 109.7 . . ?
O26 C80 C81 110.0(8) . . ?
H80A C80 H80B 108.2 . . ?
C81 C80 H80A 109.7 . . ?
C81 C80 H80B 109.7 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C76 C77 H77A 108.9 . . ?
C76 C77 H77B 108.9 . . ?
C78 C77 C76 113.4(7) . . ?
C78 C77 H77A 108.9 . . ?
C78 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
H22A O22 H22B 104.5 . . ?
N12 C63 H63 129.2 . . ?
N12 C63 O23 102(2) . . ?
O23 C63 H63 129.2 . . ?
C63 N12 C62 97.2(19) . . ?
C63 N12 C64 143(3) . . ?
C64 N12 C62 119(3) . . ?
N12 C62 H62A 109.5 . . ?
N12 C62 H62B 109.5 . . ?
N12 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N12 C64 H64A 109.5 . . ?
N12 C64 H64B 109.5 . . ?
N12 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H21A O21 H21B 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
Cd2 O19 C54 O20 -8.9(5) . . . . ?
Cd2 O19 C54 C55 170.9(4) . . . . ?
Cd2 O20 C54 O19 9.6(5) . . . . ?
Cd2 O20 C54 C55 -170.2(4) . . . . ?
Cd2 N10 C52 C53 179.9(4) . . . . ?
Cd2 N10 C51 C50 178.1(4) . . . . ?
Cd2 O25 C61 O24 -9.3(6) 4_456 . . . ?
Cd2 O25 C61 C58 167.0(5) 4_456 . . . ?
Cd2 O24 C61 O25 10.3(6) 4_456 . . . ?
Cd2 O24 C61 C58 -166.1(4) 4_456 . . . ?
Cd2 N11 C65 C69 169.2(5) . . . . ?
Cd2 N11 C66 C67 -169.1(5) . . . . ?
Cd2 N8 C25 C24 -170.8(4) 1_554 . . . ?
Cd2 N8 C21 C22 171.1(4) 1_554 . . . ?
O18 C27 C26 C23 -1.2(7) . . . . ?
O18 C27 C26 C31 177.6(4) . . . . ?
O18 C27 C28 C9 -6.4(6) . . . . ?
O18 C27 C28 C29 -179.7(4) . . . . ?
O19 C54 C55 C60 11.7(8) . . . . ?
O19 C54 C55 C56 -167.0(5) . . . . ?
O17 C46 C9 C28 0.6(7) . . . . ?
O17 C46 C9 C38 179.4(4) . . . . ?
O17 C46 C45 C49 -1.1(8) . . . . ?
O17 C46 C45 C44 179.3(5) . . . . ?
O20 C54 C55 C60 -168.5(5) . . . . ?
O20 C54 C55 C56 12.8(8) . . . . ?
C23 C22 C21 N8 -0.1(8) . . . . ?
C23 C26 C31 C30 180.0(4) . . . . ?
N8 C25 C24 C23 -0.3(8) . . . . ?
C27 O18 C32 C33 168.8(5) . . . . ?
C27 C26 C31 C30 1.1(7) . . . . ?
C46 O17 C47 C48 163.1(4) . . . . ?
C46 C9 C28 C27 81.3(6) . . . . ?
C46 C9 C28 C29 -105.6(5) . . . . ?
C46 C9 C38 C39 -178.9(5) . . . . ?
C46 C9 C38 C43 1.1(7) . . . . ?
C46 C45 C49 C53 -38.8(8) . . . . ?
C46 C45 C49 C50 142.6(6) . . . . ?
C46 C45 C44 C43 1.8(8) . . . . ?
C9 C46 C45 C49 176.9(5) . . . . ?
C9 C46 C45 C44 -2.8(8) . . . . ?
C9 C38 C43 C44 -2.1(8) . . . . ?
C9 C38 C43 C42 177.9(5) . . . . ?
C73 C74 C76 C77 16.8(8) . . . . ?
C73 C72 C71 O26 179.9(5) . . . . ?
C73 C72 C71 C70 -1.7(8) . . . . ?
C73 C79 C78 C77 -42.4(10) . . . . ?
C22 C23 C26 C27 39.4(7) . . . . ?
C22 C23 C26 C31 -139.4(5) . . . . ?
C22 C23 C24 C25 -1.7(7) . . . . ?
C26 C23 C22 C21 -178.9(4) . . . . ?
C26 C23 C24 C25 179.1(5) . . . . ?
C26 C27 C28 C9 170.9(4) . . . . ?
C26 C27 C28 C29 -2.4(7) . . . . ?
C25 N8 C21 C22 -1.8(7) . . . . ?
C75 C74 C76 C77 -163.0(6) . . . . ?
C75 C70 C68 C69 -47.0(7) . . . . ?
C75 C70 C68 C67 132.8(6) . . . . ?
C75 C70 C71 O26 176.4(5) . . . . ?
C75 C70 C71 C72 -2.0(7) . . . . ?
C29 C34 C35 C36 43.6(7) . . . . ?
C29 C30 C31 C26 -0.5(8) . . . . ?
C29 C30 C37 C36 -17.2(7) . . . . ?
C28 C27 C26 C23 -178.5(4) . . . . ?
C28 C27 C26 C31 0.4(7) . . . . ?
C28 C9 C38 C39 -0.1(7) . . . . ?
C28 C9 C38 C43 179.9(5) . . . . ?
C28 C29 C34 C35 168.4(5) . . . . ?
C28 C29 C30 C31 -1.5(7) . . . . ?
C28 C29 C30 C37 178.6(4) . . . . ?
C74 C73 C72 C72 -175.9(5) . . . 2_655 ?
C74 C73 C72 C71 3.7(7) . . . . ?
C74 C73 C79 C78 16.7(8) . . . . ?
C74 C75 C70 C68 -176.4(4) . . . . ?
C74 C75 C70 C71 3.8(7) . . . . ?
C74 C76 C77 C78 -42.4(10) . . . . ?
C24 C23 C22 C21 1.8(7) . . . . ?
C24 C23 C26 C27 -141.4(5) . . . . ?
C24 C23 C26 C31 39.8(7) . . . . ?
C39 C38 C43 C44 177.9(5) . . . . ?
C39 C38 C43 C42 -2.1(8) . . . . ?
C39 C40 C41 C42 -62.6(6) . . . . ?
C70 C75 C74 C73 -1.9(7) . . . . ?
C70 C75 C74 C76 177.9(5) . . . . ?
C70 C68 C67 C66 -178.4(6) . . . . ?
C54 C55 C60 C59 177.5(5) . . . . ?
C54 C55 C56 C57 -177.9(6) . . . . ?
C55 C60 C59 C58 0.2(9) . . . . ?
C34 C29 C28 C27 -176.7(4) . . . . ?
C34 C29 C28 C9 10.3(6) . . . . ?
C34 C29 C30 C31 178.1(4) . . . . ?
C34 C29 C30 C37 -1.8(7) . . . . ?
C34 C35 C36 C37 -63.7(7) . . . . ?
C45 C46 C9 C28 -177.3(5) . . . . ?
C45 C46 C9 C38 1.4(7) . . . . ?
C45 C44 C43 C38 0.7(9) . . . . ?
C45 C44 C43 C42 -179.4(6) . . . . ?
C58 C57 C56 C55 0.7(11) . . . . ?
C60 C55 C56 C57 3.4(10) . . . . ?
C38 C9 C28 C27 -97.5(5) . . . . ?
C38 C9 C28 C29 75.6(6) . . . . ?
C38 C39 C40 C41 38.6(6) . . . . ?
C30 C29 C28 C27 3.0(7) . . . . ?
C30 C29 C28 C9 -170.1(4) . . . . ?
C30 C29 C34 C35 -11.2(7) . . . . ?
C30 C37 C36 C35 49.2(7) . . . . ?
C72 C73 C74 C75 -1.9(7) . . . . ?
C72 C73 C74 C76 178.4(4) . . . . ?
C72 C73 C79 C78 -165.8(6) . . . . ?
C72 C72 C71 O26 -0.5(8) 2_655 . . . ?
C72 C72 C71 C70 177.9(5) 2_655 . . . ?
C40 C39 C38 C9 173.8(5) . . . . ?
C40 C39 C38 C43 -6.2(7) . . . . ?
C57 C58 C59 C60 3.9(9) . . . . ?
C57 C58 C61 O25 177.5(6) . . . . ?
C57 C58 C61 O24 -6.2(9) . . . . ?
C49 C53 C52 N10 1.7(8) . . . . ?
C49 C50 C51 N10 2.2(8) . . . . ?
C49 C45 C44 C43 -177.9(5) . . . . ?
C52 N10 C51 C50 -1.5(8) . . . . ?
C52 C53 C49 C50 -1.0(7) . . . . ?
C52 C53 C49 C45 -179.7(5) . . . . ?
C59 C58 C57 C56 -4.3(10) . . . . ?
C59 C58 C61 O25 -3.3(9) . . . . ?
C59 C58 C61 O24 173.1(6) . . . . ?
C51 N10 C52 C53 -0.4(8) . . . . ?
C51 C50 C49 C53 -0.8(8) . . . . ?
C51 C50 C49 C45 177.9(5) . . . . ?
C69 C68 C67 C66 1.3(10) . . . . ?
C21 N8 C25 C24 2.0(8) . . . . ?
C68 C70 C71 O26 -3.4(8) . . . . ?
C68 C70 C71 C72 178.2(5) . . . . ?
C68 C69 C65 N11 -0.8(10) . . . . ?
C68 C67 C66 N11 -1.0(11) . . . . ?
C79 C73 C74 C75 175.6(5) . . . . ?
C79 C73 C74 C76 -4.1(7) . . . . ?
C79 C73 C72 C72 6.6(8) . . . 2_655 ?
C79 C73 C72 C71 -173.8(5) . . . . ?
C79 C78 C77 C76 56.4(11) . . . . ?
C61 C58 C57 C56 174.9(6) . . . . ?
C61 C58 C59 C60 -175.4(6) . . . . ?
C31 C30 C37 C36 163.0(5) . . . . ?
C32 O18 C27 C26 76.6(6) . . . . ?
C32 O18 C27 C28 -106.0(5) . . . . ?
C65 N11 C66 C67 -0.3(10) . . . . ?
C65 C69 C68 C70 179.3(5) . . . . ?
C65 C69 C68 C67 -0.5(9) . . . . ?
C37 C30 C31 C26 179.3(5) . . . . ?
C44 C45 C49 C53 140.9(5) . . . . ?
C44 C45 C49 C50 -37.7(7) . . . . ?
C56 C55 C60 C59 -3.8(9) . . . . ?
C71 O26 C80 C81 172.6(6) . . . . ?
C71 C70 C68 C69 132.8(6) . . . . ?
C71 C70 C68 C67 -47.4(8) . . . . ?
C43 C42 C41 C40 53.5(7) . . . . ?
C41 C42 C43 C38 -22.6(8) . . . . ?
C41 C42 C43 C44 157.4(6) . . . . ?
C47 O17 C46 C9 112.7(5) . . . . ?
C47 O17 C46 C45 -69.3(6) . . . . ?
C66 N11 C65 C69 1.2(10) . . . . ?
C80 O26 C71 C70 -82.9(6) . . . . ?
C80 O26 C71 C72 95.5(6) . . . . ?
O23 C63 N12 C62 170.9(18) . . . . ?
O23 C63 N12 C64 -21(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 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.675

# start Validation Reply Form 
_vrf_PLAT602_pt-1-102-s-bipy-bdc-cd 
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: This crystal is a metal-organic framework which
usually contains voids in the structure. 
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method Solvothermal
####################################################################### 
# 
# 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_pt-1-102-r-bipy-bdc-cd_auto
_database_code_depnum_ccdc_archive 'CCDC 2402027'
loop_
_audit_author_name
_audit_author_address
'Pattara Siripanich'
;The University of Melbournce
Australia
;
_audit_update_record             
;
2024-11-12 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        '[Cd((R)-L)3(bdc)2]'
_chemical_formula_moiety         'C59 H58 Cd N3 O7, 2(H2 O), C3 H7 N O'
_chemical_formula_sum            'C62 H69 Cd N4 O10'
_chemical_formula_weight         1142.61
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.87686(8)
_cell_length_b                   18.70172(6)
_cell_length_c                   15.50573(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6053.95(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    166811
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2810
_cell_measurement_theta_min      2.8500
_shelx_estimated_absorpt_T_max   0.553
_shelx_estimated_absorpt_T_min   0.432
_exptl_absorpt_coefficient_mu    3.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.3
_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  0.0725
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            230369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.348
_diffrn_reflns_theta_min         3.173
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     91.00 119.00   0.50    0.05    --   54.00  77.00  19.55   56
  2  ω     43.00  72.00   0.50    0.05    --   66.00  77.00  81.43   58
  3  ω     31.00  66.00   0.50    0.05    --   54.00  77.00  19.55   70
  4  ω     45.00  71.00   0.50    0.05    --   66.00  77.00 -31.89   52
  5  ω     48.00  74.00   0.50    0.05    --   70.00  77.00 -16.86   52
  6  ω     90.00 116.00   0.50    0.05    --   70.00  77.00 -98.79   52
  7  ω     43.00  70.00   0.50    0.05    --   66.00  77.00-130.31   54
  8  ω     47.00  82.00   0.50    0.05    --   70.00  77.00 -98.79   70
  9  ω     47.00  73.00   0.50    0.05    --   70.00  77.00 -53.04   52
 10  ω     32.00  57.00   0.50    0.05    --   54.00  76.00 -74.22   50
 11  ω     32.00  72.00   0.50    0.05    --   54.00  76.00 -51.43   80
 12  ω     36.00  70.00   0.50    0.05    --   58.00  76.00-142.87   68
 13  ω    101.00 126.00   0.50    0.05    --   54.00  76.00 -51.43   50
 14  ω    117.00 143.00   0.50    0.05    --   70.00  77.00 -16.86   52
 15  ω     48.00  76.00   0.50    0.05    --   70.00  76.00  38.33   56
 16  ω     40.00  74.00   0.50    0.05    --   62.00  76.00  32.62   68
 17  ω     37.00  68.00   0.50    0.05    --   58.00  76.00  63.24   62
 18  ω     36.00  82.00   0.50    0.05    --   58.00  75.00 118.76   92
 19  ω     47.00  72.00   0.50    0.05    --   70.00  77.00 145.84   50
 20  ω     33.00  59.00   0.50    0.05    --   54.00  76.00 170.88   52
 21  ω     40.00  73.00   0.50    0.05    --   62.00  75.00 133.51   66
 22  ω     99.00 126.00   0.50    0.05    --   54.00  76.00 170.88   54
 23  ω     43.00  76.00   0.50    0.05    --   62.00  73.00  76.92   66
 24  ω     45.00  71.00   0.50    0.05    --   66.00  73.00 -64.26   52
 25  ω     42.00  95.00   0.50    0.05    --   62.00  72.00-165.37  106
 26  ω     48.00  74.00   0.50    0.05    --   70.00  75.00-155.89   52
 27  ω    153.00 178.00   0.50    0.08    --  105.30  17.00 107.00   50
 28  ω    105.00 136.00   0.50    0.08    --  105.30  17.00 107.00   62
 29  ω     25.00  51.00   0.50    0.05    --   47.26  77.00  60.00   52
 30  ω     34.00  81.00   0.50    0.05    --   47.26  17.00 107.00   94
 31  ω     92.00 117.00   0.50    0.05    --   47.26  77.00  60.00   50
 32  ω     76.00 114.00   0.50    0.05    --   50.00  77.00  -4.14   76
 33  ω     27.00  53.00   0.50    0.05    --   50.00  77.00  -4.14   52
 34  ω     27.00  53.00   0.50    0.05    --   50.00  77.00-154.99   52
 35  ω     10.00  39.00   0.50    0.05    --   38.00  89.00-143.62   58
 36  ω    -40.00 -14.00   0.50    0.05    --    6.00 125.00 -91.95   52
 37  ω    -14.00  23.00   0.50    0.05    --   18.00  98.00 -47.92   74
 38  ω    -58.00 -33.00   0.50    0.05    --   14.00 163.00  -0.31   50
 39  ω    -18.00  25.00   0.50    0.05    --   14.00  98.00 119.13   86
 40  ω     17.00  42.00   0.50    0.05    --   46.00  90.00 122.96   50
 41  ω    -10.00  15.00   0.50    0.05    --   22.00  98.00  65.38   50
 42  ω      7.00  32.00   0.50    0.05    --   38.00  94.00  56.05   50
 43  ω     15.00  42.00   0.50    0.05    --   42.00  90.00-108.65   54
 44  ω     13.00  38.00   0.50    0.05    --   42.00  91.00 -60.85   50
 45  ω    -26.00  27.00   0.50    0.05    --   47.26 -17.00 -61.00  106
 46  ω     40.00  99.00   0.50    0.08    --  105.30 -77.00  60.00  118
 47  ω     47.00  72.00   0.50    0.08    --  105.30-125.00  30.00   50
 48  ω     86.00 111.00   0.50    0.08    --  105.30-125.00  30.00   50
 49  ω     35.00 104.00   0.50    0.08    --  105.30 -98.00  60.39  138
 50  ω     35.00 103.00   0.50    0.08    --  105.30 -94.00 120.00  136
 51  ω     36.00 105.00   0.50    0.08    --  105.30 -96.00 -89.28  138
 52  ω     40.00  87.00   0.50    0.08    --  105.30 -94.00-150.00   94
 53  ω     35.00 106.00   0.50    0.08    --  105.30-100.00-157.19  142
 54  ω     41.00 108.00   0.50    0.08    --  105.30-125.00-180.00  134
 55  ω     35.00  93.00   0.50    0.08    --  105.30 -94.00-120.00  116
 56  ω     38.00 105.00   0.50    0.08    --  105.30 -94.00 -60.00  134
 57  ω     40.00 105.00   0.50    0.08    --  105.30 -94.00 -30.00  130
 58  ω     60.00  94.00   0.50    0.08    --  105.30 -94.00  30.00   68
 59  ω     35.00  92.00   0.50    0.05    --   47.26-125.00-120.00  114
 60  ω    -26.00  27.00   0.50    0.05    --  -47.26  17.00 107.00  106
 61  ω    -61.00 -13.00   0.50    0.05    --  -47.26  57.00  90.00   96
 62  ω    -72.00 -42.00   0.50    0.08    --  -91.75 125.00 150.00   60
 63  ω    -84.00 -23.00   0.50    0.08    --  -91.75 125.00 -30.00  122
 64  ω    -50.00 -21.00   0.50    0.08    --  -91.75  45.00   0.00   58
 65  ω   -122.00 -89.00   0.50    0.08    --  -91.75 -17.00 -61.00   66
 66  ω   -126.00 -67.00   0.50    0.08    --  -90.00 -77.00-129.72  118
 67  ω   -162.00 -69.00   0.50    0.08    --  -91.75 -77.00-134.93  186
 68  ω    -94.00 -69.00   0.50    0.08    --  -91.75 -77.00-180.00   50
 69  ω   -129.00 -69.00   0.50    0.08    --  -91.75 -76.00 -98.21  120
 70  ω   -140.00 -70.00   0.50    0.08    --  -91.75 -77.00 -30.00  140
 71  ω    -96.00 -69.00   0.50    0.08    --  -91.75 -77.00   0.00   54
 72  ω   -162.00 -67.00   0.50    0.08    --  -90.00 -76.00 -69.91  190
 73  ω   -163.00 -69.00   0.50    0.08    --  -91.75 -76.00  37.38  188
 74  ω   -114.00 -69.00   0.50    0.08    --  -91.75 -76.00  78.33   90
 75  ω   -147.00-122.00   0.50    0.08    --  -91.75 -76.00  78.33   50
 76  ω   -161.00 -69.00   0.50    0.08    --  -91.75 -76.00  65.67  184
 77  ω    -81.00 -51.00   0.50    0.05    --  -74.00 -76.00 103.94   60
 78  ω   -111.00 -70.00   0.50    0.08    --  -91.75 -77.00 150.00   82
 79  ω    -85.00 -60.00   0.50    0.08    --  -82.00 -75.00  83.23   50
 80  ω    -85.00 -60.00   0.50    0.08    --  -82.00 -75.00  36.96   50
 81  ω    -94.00 -60.00   0.50    0.08    --  -82.00 -75.00 -80.75   68
 82  ω   -122.00 -68.00   0.50    0.08    --  -90.00 -75.00 -46.21  108
 83  ω   -159.00-128.00   0.50    0.08    --  -90.00 -75.00 -46.21   62
 84  ω   -162.00 -71.00   0.50    0.08    --  -91.75 -75.00 -53.04  182
 85  ω    -77.00 -52.00   0.50    0.05    --  -74.00 -75.00 -62.80   50
 86  ω    -78.00 -52.00   0.50    0.05    --  -74.00 -75.00 -23.23   52
 87  ω   -107.00 -68.00   0.50    0.08    --  -90.00 -75.00 -14.95   78
 88  ω   -140.00-112.00   0.50    0.08    --  -90.00 -75.00 -14.95   56
 89  ω    -99.00 -70.00   0.50    0.08    --  -91.75 -74.00-110.93   58
 90  ω    -95.00 -64.00   0.50    0.08    --  -86.00 -75.00-166.42   62
 91  ω   -149.00 -70.00   0.50    0.08    --  -91.75 -75.00-165.06  158
 92  ω   -162.00 -70.00   0.50    0.08    --  -91.75 -75.00-173.97  184
 93  ω   -139.00-102.00   0.50    0.08    --  -91.75 -74.00-110.93   74
 94  ω   -157.00 -70.00   0.50    0.08    --  -91.75 -74.00 -23.58  174
 95  ω   -100.00 -70.00   0.50    0.08    --  -91.75 -74.00  10.76   60
 96  ω    -96.00 -71.00   0.50    0.08    --  -91.75 -74.00  81.23   50
 97  ω    -95.00 -52.00   0.50    0.05    --  -74.00 -74.00 116.17   86
 98  ω    -95.00 -70.00   0.50    0.08    --  -91.75 -74.00 128.36   50
 99  ω   -159.00-133.00   0.50    0.08    --  -91.75 -74.00  81.23   52
100  ω   -161.00-121.00   0.50    0.08    --  -91.75 -74.00 128.36   80
101  ω    -78.00 -52.00   0.50    0.05    --  -74.00 -74.00  81.35   52
102  ω   -146.00 -70.00   0.50    0.08    --  -91.75 -74.00  48.06  152
103  ω   -150.00-121.00   0.50    0.08    --  -91.75 -74.00  10.76   58
104  ω   -163.00-136.00   0.50    0.08    --  -91.75 -73.00 105.91   54
105  ω    -86.00 -57.00   0.50    0.08    --  -78.00 -73.00 156.35   58
106  ω   -147.00 -92.00   0.50    0.08    --  -78.00 -73.00 156.35  110
107  ω   -118.00 -71.00   0.50    0.08    --  -91.75 -73.00 105.91   94
108  ω   -154.00-114.00   0.50    0.08    --  -82.00 -72.00  97.73   80
109  ω    -90.00 -65.00   0.50    0.08    --  -86.00 -72.00   7.85   50
110  ω    -79.00 -53.00   0.50    0.05    --  -74.00 -74.00  -0.37   52
111  ω    -87.00 -56.00   0.50    0.08    --  -78.00 -74.00-123.22   62
112  ω   -148.00 -72.00   0.50    0.08    --  -91.75 -73.00-118.86  152
113  ω   -163.00 -74.00   0.50    0.08    --  -91.75 -72.00  26.42  178
114  ω   -150.00-124.00   0.50    0.08    --  -91.75 -72.00 150.60   52
115  ω   -160.00 -72.00   0.50    0.08    --  -91.75 -72.00 158.33  176
116  ω    -96.00 -71.00   0.50    0.08    --  -91.75 -72.00 150.60   50
117  ω    -86.00 -61.00   0.50    0.08    --  -82.00 -72.00  97.73   50
118  ω   -159.00 -71.00   0.50    0.08    --  -91.75 -71.00 117.65  176
119  ω    -99.00 -73.00   0.50    0.08    --  -91.75 -66.00  82.15   52
120  ω   -113.00 -36.00   0.50    0.05    --  -47.26 -17.00 -61.00  154
121  ω    -84.00 -58.00   0.50    0.08    --  -78.00 -71.00-168.94   52
122  ω    -79.00 -54.00   0.50    0.05    --  -74.00 -71.00-162.72   50
123  ω    -99.00 -73.00   0.50    0.08    --  -91.75 -66.00-100.75   52
124  ω   -143.00-116.00   0.50    0.05    --  -74.00 -71.00-162.72   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                12195
_reflns_number_total             12321
_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 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 5330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0059(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         12321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.037
_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)+(0.0919P)²+10.4890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1339
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C34) = Uanis(C35) = Uanis(C36) = Uanis(C37)
3. Others
 Fixed Uiso: H17A(-0.01) H17B(0.08)
4.a Free rotating group:
 O17(H17A,H17B), O18(H18A,H18B)
4.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B), C37(H37A,H37B), C34(H34A,H34B), C82(H82A,
 H82B), C79(H79A,H79B), C41(H41A,H41B), C48(H48A,H48B), C53(H53A,H53B),
 C47(H47A,H47B), C81(H81A,H81B), C86(H86A,H86B), C80(H80A,H80B), C36(H36A,H36B),
  C35(H35A,H35B)
4.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C77(H77), C30(H30), C27(H27), C66(H66), C59(H59), C63(H63),
 C56(H56), C62(H62), C74(H74), C58(H58), C72(H72), C75(H75), C64(H64), C57(H57),
  C50(H50), C26(H26), C32(H32), C71(H71), C88(H88)
4.d Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C42(H42A,H42B,H42C), C89(H89A,H89B,H89C), C87(H87A,H87B,
 H87C), C90(H90A,H90B,H90C)
;
_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 0.38568(2) 0.64025(2) 0.47317(2) 0.01587(11) Uani 1 1 d . . . . .
O12 O 0.47171(18) 0.7080(2) 0.5209(3) 0.0278(8) Uani 1 1 d . . . . .
O10 O 0.40836(17) 0.46078(18) 1.0667(2) 0.0187(7) Uani 1 1 d . . . . .
O11 O 0.33040(19) 0.4602(2) 0.8827(2) 0.0234(8) Uani 1 1 d . . . . .
O13 O 0.50334(19) 0.6200(2) 0.4360(3) 0.0270(9) Uani 1 1 d . . . . .
O15 O 0.77448(17) 0.8596(2) 0.5210(3) 0.0278(8) Uani 1 1 d . . . . .
N10 N 0.3877(3) 0.7218(2) 0.3575(3) 0.0238(9) Uani 1 1 d . . . . .
O14 O 0.5129(2) 0.9189(2) 0.2179(3) 0.0335(10) Uani 1 1 d . . . . .
O16 O 0.8154(2) 0.7704(2) 0.4468(3) 0.0323(10) Uani 1 1 d . . . . .
C52 C 0.3806(3) 0.4123(3) 0.8717(3) 0.0175(9) Uani 1 1 d . . . . .
C43 C 0.3928(2) 0.3620(3) 0.9357(3) 0.0177(9) Uani 1 1 d . . . . .
N9 N 0.3951(2) 0.5636(2) 0.5879(3) 0.0196(9) Uani 1 1 d . . . . .
N8 N 0.37061(19) 0.5443(2) 1.3740(3) 0.0159(8) Uani 1 1 d . . . . .
C29 C 0.2997(3) 0.4680(3) 1.2936(3) 0.0193(10) Uani 1 1 d . . . . .
H29 H 0.257872 0.448842 1.286628 0.023 Uiso 1 1 calc R U . . .
C39 C 0.3529(2) 0.3579(3) 1.0164(3) 0.0169(9) Uani 1 1 d . . . . .
C83 C 0.4235(2) 0.9823(3) 0.0270(4) 0.0193(9) Uani 1 1 d . . . . .
C77 C 0.3691(2) 0.8817(3) 0.0908(4) 0.0192(10) Uani 1 1 d . . . . .
H77 H 0.334938 0.848249 0.089242 0.023 Uiso 1 1 calc R U . . .
C38 C 0.3087(2) 0.3014(2) 1.0295(4) 0.0175(9) Uani 1 1 d . . . . .
C30 C 0.3126(2) 0.5156(3) 1.3601(3) 0.0202(10) Uani 1 1 d . . . . .
H30 H 0.278597 0.528627 1.397591 0.024 Uiso 1 1 calc R U . . .
C27 C 0.4095(2) 0.4764(3) 1.2535(3) 0.0186(10) Uani 1 1 d . . . . .
H27 H 0.444686 0.463242 1.218096 0.022 Uiso 1 1 calc R U . . .
C31 C 0.3356(2) 0.3991(3) 1.1638(3) 0.0165(9) Uani 1 1 d . . . . .
C66 C 0.6505(3) 0.8088(3) 0.5045(4) 0.0280(12) Uani 1 1 d . . . . .
H66 H 0.656645 0.855622 0.526816 0.034 Uiso 1 1 calc R U . . .
C40 C 0.3647(2) 0.4064(3) 1.0823(3) 0.0161(10) Uani 1 1 d . . . . .
C28 C 0.3488(2) 0.4485(3) 1.2371(3) 0.0163(9) Uani 1 1 d . . . . .
C51 C 0.4191(3) 0.4163(3) 0.7978(3) 0.0187(10) Uani 1 1 d . . . . .
C59 C 0.3900(3) 0.5395(3) 0.7394(3) 0.0197(10) Uani 1 1 d . . . . .
H59 H 0.381902 0.556751 0.795974 0.024 Uiso 1 1 calc R U . . .
C61 C 0.5796(2) 0.7096(3) 0.4727(4) 0.0211(10) Uani 1 1 d . . . . .
C65 C 0.7022(2) 0.7708(3) 0.4713(4) 0.0216(10) Uani 1 1 d . . . . .
C45 C 0.4586(3) 0.2604(3) 0.9973(4) 0.0221(11) Uani 1 1 d . . . . .
H45A H 0.422292 0.226490 1.000477 0.027 Uiso 1 1 calc R U . . .
H45B H 0.460984 0.285708 1.053355 0.027 Uiso 1 1 calc R U . . .
C78 C 0.3728(2) 0.9335(3) 0.0260(4) 0.0200(10) Uani 1 1 d . . . . .
C76 C 0.4136(3) 0.8773(3) 0.1575(3) 0.0203(10) Uani 1 1 d . . . . .
C55 C 0.4091(3) 0.4684(3) 0.7263(3) 0.0193(10) Uani 1 1 d . . . . .
C63 C 0.6311(3) 0.6729(3) 0.4364(4) 0.0280(12) Uani 1 1 d . . . . .
H63 H 0.624638 0.626998 0.411682 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2797(2) 0.2941(3) 1.1104(3) 0.0190(10) Uani 1 1 d . . . . .
C46 C 0.5199(3) 0.2182(3) 0.9848(4) 0.0272(12) Uani 1 1 d . . . . .
H46A H 0.517618 0.173656 1.019238 0.033 Uiso 1 1 calc R U . . .
H46B H 0.556538 0.246632 1.006513 0.033 Uiso 1 1 calc R U . . .
C37 C 0.2924(4) 0.2517(4) 0.9554(5) 0.0415(8) Uani 1 1 d . . . . .
H37A H 0.332676 0.235490 0.927876 0.050 Uiso 1 1 calc R U . . .
H37B H 0.267547 0.278489 0.911767 0.050 Uiso 1 1 calc R U . . .
C44 C 0.4447(2) 0.3146(3) 0.9275(3) 0.0190(10) Uani 1 1 d . . . . .
C60 C 0.5140(2) 0.6771(3) 0.4766(4) 0.0228(10) Uani 1 1 d . . . . .
C56 C 0.4210(3) 0.4471(3) 0.6412(4) 0.0222(11) Uani 1 1 d . . . . .
H56 H 0.433754 0.399413 0.628974 0.027 Uiso 1 1 calc R U . . .
C62 C 0.5898(3) 0.7784(3) 0.5049(4) 0.0269(12) Uani 1 1 d . . . . .
H62 H 0.554634 0.804801 0.527320 0.032 Uiso 1 1 calc R U . . .
C74 C 0.3900(3) 0.7531(3) 0.2079(4) 0.0245(11) Uani 1 1 d . . . . .
H74 H 0.385463 0.738039 0.149658 0.029 Uiso 1 1 calc R U . . .
C58 C 0.3831(3) 0.5842(3) 0.6690(3) 0.0199(10) Uani 1 1 d . . . . .
H58 H 0.369142 0.631844 0.678585 0.024 Uiso 1 1 calc R U . . .
C73 C 0.4054(3) 0.8237(3) 0.2267(4) 0.0224(11) Uani 1 1 d . . . . .
C72 C 0.4120(3) 0.8418(3) 0.3137(4) 0.0289(13) Uani 1 1 d . . . . .
H72 H 0.423024 0.889256 0.329871 0.035 Uiso 1 1 calc R U . . .
C67 C 0.7680(2) 0.8024(3) 0.4786(4) 0.0227(10) Uani 1 1 d . . . . .
C34 C 0.2330(4) 0.2339(4) 1.1303(5) 0.0415(8) Uani 1 1 d . . . . .
H34A H 0.254094 0.198863 1.168863 0.050 Uiso 1 1 calc R U . . .
H34B H 0.195567 0.253750 1.161448 0.050 Uiso 1 1 calc R U . . .
C82 C 0.4270(3) 1.0411(3) -0.0399(4) 0.0276(12) Uani 1 1 d . . . . .
H82A H 0.472261 1.048317 -0.056765 0.033 Uiso 1 1 calc R U . . .
H82B H 0.411351 1.086268 -0.014067 0.033 Uiso 1 1 calc R U . . .
C49 C 0.4831(2) 0.3174(3) 0.8530(3) 0.0197(10) Uani 1 1 d . . . . .
C84 C 0.4715(2) 0.9759(3) 0.0914(3) 0.0190(10) Uani 1 1 d . . . . .
C75 C 0.3813(3) 0.7051(3) 0.2742(4) 0.0271(11) Uani 1 1 d . . . . .
H75 H 0.370105 0.657294 0.259914 0.033 Uiso 1 1 calc R U . . .
C64 C 0.6920(3) 0.7032(3) 0.4362(4) 0.0295(13) Uani 1 1 d . . . . .
H64 H 0.726836 0.677575 0.411843 0.035 Uiso 1 1 calc R U . . .
C57 C 0.4141(3) 0.4964(3) 0.5749(4) 0.0223(10) Uani 1 1 d . . . . .
H57 H 0.423252 0.481578 0.517586 0.027 Uiso 1 1 calc R U . . .
C79 C 0.3218(3) 0.9349(3) -0.0437(4) 0.0265(12) Uani 1 1 d . . . . .
H79A H 0.327559 0.892490 -0.081118 0.032 Uiso 1 1 calc R U . . .
H79B H 0.279257 0.930955 -0.016051 0.032 Uiso 1 1 calc R U . . .
C50 C 0.4695(2) 0.3684(3) 0.7903(3) 0.0211(10) Uani 1 1 d . . . . .
H50 H 0.495796 0.370428 0.740342 0.025 Uiso 1 1 calc R U . . .
C41 C 0.3807(3) 0.5308(3) 1.0556(4) 0.0232(10) Uani 1 1 d . . . . .
H41A H 0.363241 0.548450 1.111010 0.028 Uiso 1 1 calc R U . . .
H41B H 0.345355 0.528917 1.013012 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4183(2) 0.5236(3) 1.3218(3) 0.0172(10) Uani 1 1 d . . . . .
H26 H 0.460076 0.542096 1.331845 0.021 Uiso 1 1 calc R U . . .
C48 C 0.5390(3) 0.2676(3) 0.8386(4) 0.0276(12) Uani 1 1 d . . . . .
H48A H 0.579228 0.291950 0.855551 0.033 Uiso 1 1 calc R U . . .
H48B H 0.542028 0.255617 0.776520 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2936(2) 0.3421(3) 1.1756(3) 0.0187(10) Uani 1 1 d . . . . .
H32 H 0.273758 0.335963 1.230232 0.022 Uiso 1 1 calc R U . . .
C85 C 0.4660(3) 0.9242(3) 0.1558(3) 0.0211(10) Uani 1 1 d . . . . .
C53 C 0.2758(3) 0.4466(3) 0.8284(4) 0.0291(13) Uani 1 1 d . . . . .
H53A H 0.252229 0.403992 0.849219 0.035 Uiso 1 1 calc R U . . .
H53B H 0.289809 0.437624 0.768401 0.035 Uiso 1 1 calc R U . . .
O17 O 0.8360(4) 0.6707(6) 0.3111(6) 0.096(3) Uani 1 1 d G . . . .
H17A H 0.819642 0.667656 0.372019 0.000 Uiso 1 1 d G U . . .
H17B H 0.875079 0.641091 0.311421 0.080 Uiso 1 1 d G U . . .
C47 C 0.5316(3) 0.1992(3) 0.8907(4) 0.0272(12) Uani 1 1 d . . . . .
H47A H 0.495033 0.171022 0.868255 0.033 Uiso 1 1 calc R U . . .
H47B H 0.570796 0.169766 0.885584 0.033 Uiso 1 1 calc R U . . .
N11 N 1.1780(4) 0.7138(5) 0.2857(5) 0.068(2) Uani 1 1 d . . . . .
C81 C 0.3877(4) 1.0248(5) -0.1203(5) 0.058(2) Uani 1 1 d . . . . .
H81A H 0.385053 1.068299 -0.156476 0.069 Uiso 1 1 calc R U . . .
H81B H 0.409681 0.987260 -0.154296 0.069 Uiso 1 1 calc R U . . .
C86 C 0.5596(3) 0.8640(5) 0.1984(5) 0.0484(19) Uani 1 1 d . . . . .
H86A H 0.584924 0.878003 0.147128 0.058 Uiso 1 1 calc R U . . .
H86B H 0.537496 0.818428 0.185417 0.058 Uiso 1 1 calc R U . . .
C71 C 0.4024(3) 0.7900(3) 0.3761(4) 0.0297(13) Uani 1 1 d . . . . .
H71 H 0.406424 0.803343 0.435012 0.036 Uiso 1 1 calc R U . . .
C54 C 0.2329(3) 0.5122(4) 0.8320(6) 0.0447(19) Uani 1 1 d . . . . .
H54A H 0.254853 0.552677 0.804878 0.067 Uiso 1 1 calc R U . . .
H54B H 0.223375 0.523768 0.892285 0.067 Uiso 1 1 calc R U . . .
H54C H 0.192904 0.502372 0.801164 0.067 Uiso 1 1 calc R U . . .
C42 C 0.4320(4) 0.5790(4) 1.0246(8) 0.061(3) Uani 1 1 d . . . . .
H42A H 0.450974 0.559260 0.971933 0.092 Uiso 1 1 calc R U . . .
H42B H 0.465111 0.583405 1.069102 0.092 Uiso 1 1 calc R U . . .
H42C H 0.413923 0.626284 1.012290 0.092 Uiso 1 1 calc R U . . .
C80 C 0.3226(4) 1.0005(5) -0.0991(6) 0.055(2) Uani 1 1 d . . . . .
H80A H 0.299213 0.990445 -0.153251 0.067 Uiso 1 1 calc R U . . .
H80B H 0.299764 1.039472 -0.068727 0.067 Uiso 1 1 calc R U . . .
O19 O 1.0808(5) 0.6617(8) 0.2758(7) 0.130(5) Uani 1 1 d . . . . .
C89 C 1.2130(5) 0.6489(6) 0.2763(7) 0.071(3) Uani 1 1 d . . . . .
H89A H 1.183890 0.608140 0.283018 0.106 Uiso 1 1 calc R U . . .
H89B H 1.246542 0.646474 0.320419 0.106 Uiso 1 1 calc R U . . .
H89C H 1.232671 0.647291 0.218919 0.106 Uiso 1 1 calc R U . . .
C36 C 0.2541(4) 0.1866(4) 0.9833(5) 0.0415(8) Uani 1 1 d . . . . .
H36A H 0.230573 0.168438 0.932369 0.050 Uiso 1 1 calc R U . . .
H36B H 0.284763 0.148854 1.000843 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2100(4) 0.1959(4) 1.0505(4) 0.0415(8) Uani 1 1 d . . . . .
H35A H 0.194197 0.148121 1.067913 0.050 Uiso 1 1 calc R U . . .
H35B H 0.172878 0.222751 1.027416 0.050 Uiso 1 1 calc R U . . .
C88 C 1.1171(5) 0.7208(7) 0.2827(6) 0.075(3) Uani 1 1 d . . . . .
H88 H 1.097881 0.766836 0.285183 0.090 Uiso 1 1 calc R U . . .
C87 C 0.6028(4) 0.8544(8) 0.2736(7) 0.088(4) Uani 1 1 d . . . . .
H87A H 0.641720 0.829307 0.255307 0.132 Uiso 1 1 calc R U . . .
H87B H 0.580907 0.826211 0.318030 0.132 Uiso 1 1 calc R U . . .
H87C H 0.614312 0.901272 0.297217 0.132 Uiso 1 1 calc R U . . .
C90 C 1.2146(7) 0.7791(6) 0.3055(8) 0.082(3) Uani 1 1 d . . . . .
H90A H 1.246939 0.768431 0.349494 0.122 Uiso 1 1 calc R U . . .
H90B H 1.185459 0.816055 0.327114 0.122 Uiso 1 1 calc R U . . .
H90C H 1.235829 0.796285 0.253059 0.122 Uiso 1 1 calc R U . . .
O18 O 0.9617(6) 0.6742(7) 0.3591(7) 0.126(4) Uani 1 1 d G . . . .
H18A H 0.986619 0.673556 0.314148 0.151 Uiso 1 1 d G U . . .
H18B H 0.968906 0.715405 0.383068 0.151 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 O12 2.320(4) . ?
Cd01 O13 2.551(4) . ?
Cd01 O15 2.323(4) 4_466 ?
Cd01 N10 2.354(4) . ?
Cd01 O16 2.546(4) 4_466 ?
Cd01 N9 2.293(4) . ?
Cd01 N8 2.384(4) 1_554 ?
O12 C60 1.260(7) . ?
O10 C40 1.387(6) . ?
O10 C41 1.443(6) . ?
O11 C52 1.388(6) . ?
O11 C53 1.439(8) . ?
O13 C60 1.259(7) . ?
O15 C67 1.263(7) . ?
N10 C75 1.335(7) . ?
N10 C71 1.344(7) . ?
O14 C85 1.377(7) . ?
O14 C86 1.447(10) . ?
O16 C67 1.257(7) . ?
C52 C43 1.392(7) . ?
C52 C51 1.403(7) . ?
C43 C39 1.506(7) . ?
C43 C44 1.406(7) . ?
N9 C58 1.338(7) . ?
N9 C57 1.332(7) . ?
N8 C30 1.342(7) . ?
N8 C26 1.341(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(7) . ?
C29 C28 1.397(7) . ?
C39 C38 1.418(7) . ?
C39 C40 1.388(7) . ?
C83 C78 1.397(7) . ?
C83 C82 1.514(7) . ?
C83 C84 1.420(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.397(7) . ?
C77 C76 1.393(8) . ?
C38 C33 1.400(8) . ?
C38 C37 1.516(8) . ?
C30 H30 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.394(7) . ?
C27 C26 1.392(7) . ?
C31 C40 1.409(7) . ?
C31 C28 1.490(7) . ?
C31 C32 1.393(7) . ?
C66 H66 0.9500 . ?
C66 C65 1.393(8) . ?
C66 C62 1.389(8) . ?
C51 C55 1.490(7) . ?
C51 C50 1.386(7) . ?
C59 H59 0.9500 . ?
C59 C55 1.403(7) . ?
C59 C58 1.382(7) . ?
C61 C63 1.395(8) . ?
C61 C60 1.500(7) . ?
C61 C62 1.395(8) . ?
C65 C67 1.499(7) . ?
C65 C64 1.393(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.517(8) . ?
C45 C44 1.511(7) . ?
C78 C79 1.517(8) . ?
C76 C73 1.477(7) . ?
C76 C85 1.403(7) . ?
C55 C56 1.400(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(8) . ?
C33 C34 1.522(8) . ?
C33 C32 1.382(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.521(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.519(9) . ?
C44 C49 1.406(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(8) . ?
C62 H62 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.391(8) . ?
C74 C75 1.378(8) . ?
C58 H58 0.9500 . ?
C73 C72 1.399(8) . ?
C72 H72 0.9500 . ?
C72 C71 1.384(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.505(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C81 1.523(9) . ?
C49 C50 1.390(7) . ?
C49 C48 1.511(7) . ?
C84 C84 1.493(10) 2_675 ?
C84 C85 1.395(7) . ?
C75 H75 0.9500 . ?
C64 H64 0.9500 . ?
C57 H57 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.497(9) . ?
C50 H50 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.480(9) . ?
C26 H26 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.522(8) . ?
C32 H32 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.519(8) . ?
O17 H17A 1.0056 . ?
O17 H17B 0.9862 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
N11 C89 1.425(12) . ?
N11 C88 1.279(14) . ?
N11 C90 1.473(16) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C80 1.470(11) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.485(10) . ?
C71 H71 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O19 C88 1.345(18) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.403(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C88 H88 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O18 H18A 0.8698 . ?
O18 H18B 0.8692 . ?

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
O12 Cd01 O13 53.67(13) . . ?
O12 Cd01 O15 139.51(14) . 4_466 ?
O12 Cd01 N10 82.85(17) . . ?
O12 Cd01 O16 86.10(14) . 4_466 ?
O12 Cd01 N8 136.00(14) . 1_554 ?
O15 Cd01 O13 166.19(14) 4_466 . ?
O15 Cd01 N10 92.67(17) 4_466 . ?
O15 Cd01 O16 53.44(14) 4_466 4_466 ?
O15 Cd01 N8 83.94(14) 4_466 1_554 ?
N10 Cd01 O13 84.64(16) . . ?
N10 Cd01 O16 87.49(16) . 4_466 ?
N10 Cd01 N8 89.93(15) . 1_554 ?
O16 Cd01 O13 139.64(13) 4_466 . ?
N9 Cd01 O12 91.57(16) . . ?
N9 Cd01 O13 90.00(15) . . ?
N9 Cd01 O15 93.23(15) . 4_466 ?
N9 Cd01 N10 173.87(18) . . ?
N9 Cd01 O16 94.70(15) . 4_466 ?
N9 Cd01 N8 92.34(15) . 1_554 ?
N8 Cd01 O13 82.52(13) 1_554 . ?
N8 Cd01 O16 137.07(14) 1_554 4_466 ?
C60 O12 Cd01 96.8(3) . . ?
C40 O10 C41 115.0(4) . . ?
C52 O11 C53 114.4(4) . . ?
C60 O13 Cd01 86.1(3) . . ?
C67 O15 Cd01 97.4(3) . 4_566 ?
C75 N10 Cd01 125.7(4) . . ?
C75 N10 C71 116.9(5) . . ?
C71 N10 Cd01 117.1(4) . . ?
C85 O14 C86 112.6(5) . . ?
C67 O16 Cd01 87.2(3) . 4_566 ?
O11 C52 C43 119.1(4) . . ?
O11 C52 C51 120.0(4) . . ?
C43 C52 C51 120.9(5) . . ?
C52 C43 C39 121.7(4) . . ?
C52 C43 C44 120.2(5) . . ?
C44 C43 C39 118.1(4) . . ?
C58 N9 Cd01 122.2(3) . . ?
C57 N9 Cd01 119.8(4) . . ?
C57 N9 C58 118.0(4) . . ?
C30 N8 Cd01 121.6(3) . 1_556 ?
C26 N8 Cd01 120.5(3) . 1_556 ?
C26 N8 C30 117.2(4) . . ?
C30 C29 H29 120.3 . . ?
C30 C29 C28 119.4(5) . . ?
C28 C29 H29 120.3 . . ?
C38 C39 C43 121.1(4) . . ?
C40 C39 C43 118.7(4) . . ?
C40 C39 C38 119.9(5) . . ?
C78 C83 C82 120.3(5) . . ?
C78 C83 C84 119.2(5) . . ?
C84 C83 C82 120.6(4) . . ?
C78 C77 H77 118.7 . . ?
C76 C77 H77 118.7 . . ?
C76 C77 C78 122.6(5) . . ?
C39 C38 C37 119.7(5) . . ?
C33 C38 C39 118.8(5) . . ?
C33 C38 C37 121.5(5) . . ?
N8 C30 C29 123.5(5) . . ?
N8 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(5) . . ?
C40 C31 C28 123.0(4) . . ?
C32 C31 C40 117.6(5) . . ?
C32 C31 C28 119.4(5) . . ?
C65 C66 H66 120.0 . . ?
C62 C66 H66 120.0 . . ?
C62 C66 C65 120.0(5) . . ?
O10 C40 C39 117.9(4) . . ?
O10 C40 C31 120.7(5) . . ?
C39 C40 C31 121.3(5) . . ?
C29 C28 C31 120.3(5) . . ?
C27 C28 C29 117.0(5) . . ?
C27 C28 C31 122.6(5) . . ?
C52 C51 C55 124.1(5) . . ?
C50 C51 C52 118.0(5) . . ?
C50 C51 C55 117.8(5) . . ?
C55 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C58 C59 C55 119.2(5) . . ?
C63 C61 C60 121.4(5) . . ?
C63 C61 C62 118.8(5) . . ?
C62 C61 C60 119.9(5) . . ?
C66 C65 C67 118.8(5) . . ?
C64 C65 C66 119.2(5) . . ?
C64 C65 C67 121.9(5) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C44 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
C44 C45 C46 114.8(5) . . ?
C83 C78 C79 121.8(5) . . ?
C77 C78 C83 119.1(5) . . ?
C77 C78 C79 119.1(5) . . ?
C77 C76 C73 120.1(5) . . ?
C77 C76 C85 117.9(5) . . ?
C85 C76 C73 121.9(5) . . ?
C59 C55 C51 123.5(5) . . ?
C56 C55 C51 119.3(5) . . ?
C56 C55 C59 117.1(5) . . ?
C61 C63 H63 119.9 . . ?
C64 C63 C61 120.3(5) . . ?
C64 C63 H63 119.9 . . ?
C38 C33 C34 122.1(5) . . ?
C32 C33 C38 120.1(5) . . ?
C32 C33 C34 117.8(5) . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C45 C46 C47 112.3(5) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C38 C37 C36 113.2(5) . . ?
H37A C37 H37B 107.8 . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C43 C44 C45 120.3(5) . . ?
C49 C44 C43 119.3(5) . . ?
C49 C44 C45 120.3(5) . . ?
O12 C60 C61 118.4(5) . . ?
O13 C60 O12 122.5(5) . . ?
O13 C60 C61 119.0(5) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.4(5) . . ?
C57 C56 H56 120.3 . . ?
C66 C62 C61 120.9(5) . . ?
C66 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C75 C74 C73 119.5(5) . . ?
N9 C58 C59 123.3(5) . . ?
N9 C58 H58 118.4 . . ?
C59 C58 H58 118.4 . . ?
C74 C73 C76 121.3(5) . . ?
C74 C73 C72 117.0(5) . . ?
C72 C73 C76 121.7(5) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 C73 119.4(5) . . ?
C71 C72 H72 120.3 . . ?
O15 C67 C65 118.1(5) . . ?
O16 C67 O15 121.5(5) . . ?
O16 C67 C65 120.3(5) . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 C33 112.7(6) . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C83 C82 H82A 109.0 . . ?
C83 C82 H82B 109.0 . . ?
C83 C82 C81 112.9(5) . . ?
H82A C82 H82B 107.8 . . ?
C81 C82 H82A 109.0 . . ?
C81 C82 H82B 109.0 . . ?
C44 C49 C48 122.6(5) . . ?
C50 C49 C44 119.0(5) . . ?
C50 C49 C48 118.5(5) . . ?
C83 C84 C84 120.8(4) . 2_675 ?
C85 C84 C83 120.2(5) . . ?
C85 C84 C84 118.9(4) . 2_675 ?
N10 C75 C74 123.8(5) . . ?
N10 C75 H75 118.1 . . ?
C74 C75 H75 118.1 . . ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.6(5) . . ?
C63 C64 H64 119.7 . . ?
N9 C57 C56 123.0(5) . . ?
N9 C57 H57 118.5 . . ?
C56 C57 H57 118.5 . . ?
C78 C79 H79A 108.6 . . ?
C78 C79 H79B 108.6 . . ?
H79A C79 H79B 107.6 . . ?
C80 C79 C78 114.5(5) . . ?
C80 C79 H79A 108.6 . . ?
C80 C79 H79B 108.6 . . ?
C51 C50 C49 122.6(5) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
O10 C41 H41A 110.2 . . ?
O10 C41 H41B 110.2 . . ?
O10 C41 C42 107.6(5) . . ?
H41A C41 H41B 108.5 . . ?
C42 C41 H41A 110.2 . . ?
C42 C41 H41B 110.2 . . ?
N8 C26 C27 122.9(5) . . ?
N8 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C49 C48 C47 111.1(5) . . ?
H48A C48 H48B 108.0 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.2(5) . . ?
C33 C32 H32 118.9 . . ?
O14 C85 C76 119.8(5) . . ?
O14 C85 C84 119.5(5) . . ?
C84 C85 C76 120.8(5) . . ?
O11 C53 H53A 110.2 . . ?
O11 C53 H53B 110.2 . . ?
O11 C53 C54 107.6(6) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.2 . . ?
C54 C53 H53B 110.2 . . ?
H17A O17 H17B 104.2 . . ?
C46 C47 C48 109.2(5) . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
C89 N11 C90 117.5(9) . . ?
C88 N11 C89 126.4(12) . . ?
C88 N11 C90 116.0(10) . . ?
C82 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C80 C81 C82 112.1(7) . . ?
C80 C81 H81A 109.2 . . ?
C80 C81 H81B 109.2 . . ?
O14 C86 H86A 109.8 . . ?
O14 C86 H86B 109.8 . . ?
O14 C86 C87 109.3(9) . . ?
H86A C86 H86B 108.3 . . ?
C87 C86 H86A 109.8 . . ?
C87 C86 H86B 109.8 . . ?
N10 C71 C72 123.2(5) . . ?
N10 C71 H71 118.4 . . ?
C72 C71 H71 118.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C79 C80 H80A 109.0 . . ?
C79 C80 H80B 109.0 . . ?
C81 C80 C79 113.0(7) . . ?
C81 C80 H80A 109.0 . . ?
C81 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
N11 C89 H89A 109.5 . . ?
N11 C89 H89B 109.5 . . ?
N11 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C37 C36 H36A 108.0 . . ?
C37 C36 H36B 108.0 . . ?
H36A C36 H36B 107.2 . . ?
C35 C36 C37 117.2(6) . . ?
C35 C36 H36A 108.0 . . ?
C35 C36 H36B 108.0 . . ?
C34 C35 H35A 107.9 . . ?
C34 C35 H35B 107.9 . . ?
C36 C35 C34 117.4(6) . . ?
C36 C35 H35A 107.9 . . ?
C36 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
N11 C88 O19 118.5(11) . . ?
N11 C88 H88 120.7 . . ?
O19 C88 H88 120.7 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N11 C90 H90A 109.5 . . ?
N11 C90 H90B 109.5 . . ?
N11 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H18A O18 H18B 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 O12 C60 O13 -10.4(6) . . . . ?
Cd01 O12 C60 C61 169.9(4) . . . . ?
Cd01 O13 C60 O12 9.4(5) . . . . ?
Cd01 O13 C60 C61 -170.9(5) . . . . ?
Cd01 O15 C67 O16 -7.5(6) 4_566 . . . ?
Cd01 O15 C67 C65 168.8(4) 4_566 . . . ?
Cd01 N10 C75 C74 -172.3(5) . . . . ?
Cd01 N10 C71 C72 172.9(5) . . . . ?
Cd01 O16 C67 O15 6.8(5) 4_566 . . . ?
Cd01 O16 C67 C65 -169.4(5) 4_566 . . . ?
Cd01 N9 C58 C59 -178.3(4) . . . . ?
Cd01 N9 C57 C56 179.8(4) . . . . ?
Cd01 N8 C30 C29 169.3(4) 1_556 . . . ?
Cd01 N8 C26 C27 -169.2(4) 1_556 . . . ?
O11 C52 C43 C39 0.2(7) . . . . ?
O11 C52 C43 C44 -177.8(5) . . . . ?
O11 C52 C51 C55 -1.8(8) . . . . ?
O11 C52 C51 C50 178.7(5) . . . . ?
C52 O11 C53 C54 -166.5(5) . . . . ?
C52 C43 C39 C38 107.2(6) . . . . ?
C52 C43 C39 C40 -79.4(6) . . . . ?
C52 C43 C44 C45 179.3(5) . . . . ?
C52 C43 C44 C49 -1.7(8) . . . . ?
C52 C51 C55 C59 38.3(8) . . . . ?
C52 C51 C55 C56 -143.8(5) . . . . ?
C52 C51 C50 C49 -0.3(8) . . . . ?
C43 C52 C51 C55 179.8(5) . . . . ?
C43 C52 C51 C50 0.3(8) . . . . ?
C43 C39 C38 C33 170.7(4) . . . . ?
C43 C39 C38 C37 -11.0(7) . . . . ?
C43 C39 C40 O10 6.4(6) . . . . ?
C43 C39 C40 C31 -170.7(4) . . . . ?
C43 C44 C49 C50 1.6(8) . . . . ?
C43 C44 C49 C48 -178.9(5) . . . . ?
C39 C43 C44 C45 1.3(7) . . . . ?
C39 C43 C44 C49 -179.6(5) . . . . ?
C39 C38 C33 C34 -178.5(5) . . . . ?
C39 C38 C33 C32 0.9(7) . . . . ?
C39 C38 C37 C36 169.7(6) . . . . ?
C83 C78 C79 C80 -12.0(9) . . . . ?
C83 C82 C81 C80 48.2(10) . . . . ?
C83 C84 C85 O14 -179.8(5) . . . . ?
C83 C84 C85 C76 0.7(8) . . . . ?
C77 C78 C79 C80 168.4(6) . . . . ?
C77 C76 C73 C74 46.0(8) . . . . ?
C77 C76 C73 C72 -133.3(6) . . . . ?
C77 C76 C85 O14 -176.4(5) . . . . ?
C77 C76 C85 C84 3.1(8) . . . . ?
C38 C39 C40 O10 179.9(4) . . . . ?
C38 C39 C40 C31 2.7(7) . . . . ?
C38 C33 C34 C35 -13.9(9) . . . . ?
C38 C33 C32 C31 0.7(8) . . . . ?
C38 C37 C36 C35 34.6(10) . . . . ?
C30 N8 C26 C27 2.1(7) . . . . ?
C30 C29 C28 C27 2.5(8) . . . . ?
C30 C29 C28 C31 -178.2(5) . . . . ?
C66 C65 C67 O15 5.9(8) . . . . ?
C66 C65 C67 O16 -177.7(5) . . . . ?
C66 C65 C64 C63 -1.9(9) . . . . ?
C40 O10 C41 C42 -170.2(6) . . . . ?
C40 C39 C38 C33 -2.5(7) . . . . ?
C40 C39 C38 C37 175.7(5) . . . . ?
C40 C31 C28 C29 143.0(5) . . . . ?
C40 C31 C28 C27 -37.8(7) . . . . ?
C40 C31 C32 C33 -0.5(7) . . . . ?
C28 C29 C30 N8 -0.5(8) . . . . ?
C28 C27 C26 N8 0.0(8) . . . . ?
C28 C31 C40 O10 0.7(7) . . . . ?
C28 C31 C40 C39 177.8(4) . . . . ?
C28 C31 C32 C33 -179.5(5) . . . . ?
C51 C52 C43 C39 178.6(5) . . . . ?
C51 C52 C43 C44 0.7(8) . . . . ?
C51 C55 C56 C57 -177.5(5) . . . . ?
C59 C55 C56 C57 0.5(8) . . . . ?
C61 C63 C64 C65 -0.7(10) . . . . ?
C65 C66 C62 C61 0.3(9) . . . . ?
C45 C46 C47 C48 62.1(6) . . . . ?
C45 C44 C49 C50 -179.3(5) . . . . ?
C45 C44 C49 C48 0.1(8) . . . . ?
C78 C83 C82 C81 -20.9(8) . . . . ?
C78 C83 C84 C84 176.1(5) . . . 2_675 ?
C78 C83 C84 C85 -3.7(8) . . . . ?
C78 C77 C76 C73 176.8(5) . . . . ?
C78 C77 C76 C85 -4.0(8) . . . . ?
C78 C79 C80 C81 39.6(10) . . . . ?
C76 C77 C78 C83 1.0(8) . . . . ?
C76 C77 C78 C79 -179.4(5) . . . . ?
C76 C73 C72 C71 178.6(6) . . . . ?
C55 C51 C50 C49 -179.8(5) . . . . ?
C55 C59 C58 N9 -1.5(9) . . . . ?
C55 C56 C57 N9 -1.4(9) . . . . ?
C63 C61 C60 O12 169.9(6) . . . . ?
C63 C61 C60 O13 -9.8(8) . . . . ?
C63 C61 C62 C66 -2.9(9) . . . . ?
C33 C38 C37 C36 -12.1(9) . . . . ?
C33 C34 C35 C36 36.5(10) . . . . ?
C46 C45 C44 C43 -173.8(5) . . . . ?
C46 C45 C44 C49 7.2(7) . . . . ?
C37 C38 C33 C34 3.2(9) . . . . ?
C37 C38 C33 C32 -177.4(6) . . . . ?
C37 C36 C35 C34 -48.6(11) . . . . ?
C44 C43 C39 C38 -74.8(6) . . . . ?
C44 C43 C39 C40 98.6(6) . . . . ?
C44 C45 C46 C47 -38.3(7) . . . . ?
C44 C49 C50 C51 -0.6(8) . . . . ?
C44 C49 C48 C47 23.5(8) . . . . ?
C60 C61 C63 C64 -177.8(6) . . . . ?
C60 C61 C62 C66 178.0(6) . . . . ?
C62 C66 C65 C67 -174.9(5) . . . . ?
C62 C66 C65 C64 2.1(9) . . . . ?
C62 C61 C63 C64 3.1(9) . . . . ?
C62 C61 C60 O12 -11.0(8) . . . . ?
C62 C61 C60 O13 169.3(5) . . . . ?
C74 C73 C72 C71 -0.8(9) . . . . ?
C58 N9 C57 C56 0.8(8) . . . . ?
C58 C59 C55 C51 178.8(5) . . . . ?
C58 C59 C55 C56 0.9(8) . . . . ?
C73 C76 C85 O14 2.8(8) . . . . ?
C73 C76 C85 C84 -177.7(5) . . . . ?
C73 C74 C75 N10 -1.0(10) . . . . ?
C73 C72 C71 N10 1.0(10) . . . . ?
C67 C65 C64 C63 174.9(6) . . . . ?
C34 C33 C32 C31 -179.9(6) . . . . ?
C82 C83 C78 C77 -177.2(5) . . . . ?
C82 C83 C78 C79 3.2(8) . . . . ?
C82 C83 C84 C84 -3.8(8) . . . 2_675 ?
C82 C83 C84 C85 176.4(5) . . . . ?
C82 C81 C80 C79 -58.5(11) . . . . ?
C49 C48 C47 C46 -53.1(7) . . . . ?
C84 C83 C78 C77 2.9(7) . . . . ?
C84 C83 C78 C79 -176.7(5) . . . . ?
C84 C83 C82 C81 159.1(6) . . . . ?
C84 C84 C85 O14 0.3(8) 2_675 . . . ?
C84 C84 C85 C76 -179.2(5) 2_675 . . . ?
C75 N10 C71 C72 -1.1(10) . . . . ?
C75 C74 C73 C76 -178.6(6) . . . . ?
C75 C74 C73 C72 0.8(9) . . . . ?
C64 C65 C67 O15 -171.0(5) . . . . ?
C64 C65 C67 O16 5.4(9) . . . . ?
C57 N9 C58 C59 0.6(8) . . . . ?
C50 C51 C55 C59 -142.2(6) . . . . ?
C50 C51 C55 C56 35.7(7) . . . . ?
C50 C49 C48 C47 -157.0(5) . . . . ?
C41 O10 C40 C39 107.1(5) . . . . ?
C41 O10 C40 C31 -75.7(6) . . . . ?
C26 N8 C30 C29 -1.8(8) . . . . ?
C26 C27 C28 C29 -2.3(7) . . . . ?
C26 C27 C28 C31 178.5(5) . . . . ?
C48 C49 C50 C51 179.9(5) . . . . ?
C32 C31 C40 O10 -178.3(4) . . . . ?
C32 C31 C40 C39 -1.2(7) . . . . ?
C32 C31 C28 C29 -38.1(7) . . . . ?
C32 C31 C28 C27 141.1(5) . . . . ?
C32 C33 C34 C35 166.7(6) . . . . ?
C85 O14 C86 C87 -171.9(6) . . . . ?
C85 C76 C73 C74 -133.1(6) . . . . ?
C85 C76 C73 C72 47.5(8) . . . . ?
C53 O11 C52 C43 -107.7(5) . . . . ?
C53 O11 C52 C51 73.8(6) . . . . ?
C86 O14 C85 C76 82.5(7) . . . . ?
C86 O14 C85 C84 -97.1(6) . . . . ?
C71 N10 C75 C74 1.1(10) . . . . ?
C89 N11 C88 O19 4.9(16) . . . . ?
C90 N11 C88 O19 -171.7(10) . . . . ?

_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
;
# start Validation Reply Form 
_vrf_PLAT602_pt-1-102-r-bipy-bdc-cd_auto 
; 
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: This crystal is a metal-organic framework which
usually contains voids in the structure.
;
# end Validation Reply Form
