# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1828740'
_audit_update_record             
;
2018-03-10 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_audit_creation_date             2017-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H67 Cd2 N8 O18, 2(H2 O), 0.5(C3 H7 N O)'
_chemical_formula_sum            'C77.50 H74.50 Cd2 N8.50 O20.50'
_chemical_formula_weight         1677.75
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 Cd2 N4 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
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                   27.9956(5)
_cell_length_b                   14.8843(2)
_cell_length_c                   18.7743(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.1577(17)
_cell_angle_gamma                90
_cell_volume                     7475.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24779
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      66.8940
_cell_measurement_theta_min      3.7980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3436
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 1 0.0950
1 1 -1 0.0850
2 3 4 0.0904
-2 -3 -4 0.0766
1 0 0 0.0311
-1 0 0 0.0011

_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9999 -1.0000 1.0000 -0.0262 -0.0102 -0.1329
0.9999 1.0000 -1.0000 0.0262 0.0102 0.1329
1.9998 3.0000 4.0000 -0.4347 -0.1619 0.1891
-1.9998 -3.0000 -4.0000 0.4347 0.1619 -0.1891
1.0000 0.0000 -0.0000 -0.0004 -0.0546 0.0182
-1.0000 -0.0000 0.0000 0.0004 0.0546 -0.0182

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.925
_diffrn_reflns_theta_max         66.925
_diffrn_reflns_theta_min         3.901
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3389
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    105.00 131.00   1.00    4.00    --   92.50  77.00  30.00   26
  2  ω    127.00 163.00   1.00    4.00    --   92.50  77.00   0.00   36
  3  ω    128.00 164.00   1.00    4.00    --   92.50 125.00  60.00   36
  4  ω    130.00 166.00   1.00    4.00    --   92.50  77.00  90.00   36
  5  ω    121.00 164.00   1.00    4.00    --   92.50  77.00  60.00   43
  6  ω    101.00 127.00   1.00    4.00    --   92.50  77.00 -60.00   26
  7  ω    101.00 136.00   1.00    4.00    --   92.50  61.00 -90.00   35
  8  ω    137.00 168.00   1.00    4.00    --   92.50  77.00-120.00   31
  9  ω    135.00 166.00   1.00    4.00    --   92.50  77.00-180.00   31
 10  ω    105.00 131.00   1.00    4.00    --   92.50  77.00-150.00   26
 11  ω    101.00 149.00   1.00    4.00    --   92.50  61.00-120.00   48
 12  ω     99.00 129.00   1.00    4.00    --   92.50  77.00-120.00   30
 13  ω     91.00 118.00   1.00    4.00    --   92.50  77.00 -30.00   27
 14  ω    100.00 152.00   1.00    4.00    --   92.50  61.00 -30.00   52
 15  ω     93.00 118.00   1.00    1.00    --   41.37  77.00  90.00   25
 16  ω    100.00 167.00   1.00    4.00    --   92.50  77.00 120.00   67
 17  ω     99.00 159.00   1.00    4.00    --   92.50  61.00 150.00   60
 18  ω     86.00 117.00   1.00    4.00    --   92.50 125.00  60.00   31
 19  ω     63.00 132.00   1.00    4.00    --   92.50  61.00 120.00   69
 20  ω     64.00  93.00   1.00    4.00    --   92.50  61.00 150.00   29
 21  ω     60.00 140.00   1.00    4.00    --   92.50  77.00 150.00   80
 22  ω     65.00 151.00   1.00    4.00    --   92.50  61.00  30.00   86
 23  ω     79.00 106.00   1.00    1.00    --   41.37  77.00 -90.00   27
 24  ω     68.00 157.00   1.00    4.00    --   92.50  61.00 -60.00   89
 25  ω     67.00 103.00   1.00    4.00    --   92.50 -45.00  60.00   36
 26  ω     90.00 130.00   1.00    4.00    --   92.50 -93.00  75.34   40
 27  ω     65.00 121.00   1.00    4.00    --   92.50 -61.00 120.00   56
 28  ω     48.00 125.00   1.00    4.00    --   92.50 -93.00  -4.54   77
 29  ω     97.00 122.00   1.00    4.00    --   92.50 -93.00 -83.20   25
 30  ω     58.00  98.00   1.00    4.00    --   92.50 -45.00-180.00   40
 31  ω     42.00 122.00   1.00    4.00    --   92.50 -93.00-146.43   80
 32  ω     41.00  84.00   1.00    4.00    --   92.50 -95.00 -30.00   43
 33  ω     35.00 129.00   1.00    1.00    --   41.37-178.00  30.00   94
 34  ω     25.00  54.00   1.00    4.00    --   92.50 -45.00  60.00   29
 35  ω     28.00  53.00   1.00    4.00    --   92.50 -61.00 120.00   25
 36  ω     23.00 108.00   1.00    4.00    --   92.50 -61.00  60.00   85
 37  ω     18.00 109.00   1.00    1.00    --   41.37  38.00 -30.00   91
 38  ω     60.00  87.00   1.00    4.00    --   92.50  77.00  30.00   27
 39  ω     66.00 157.00   1.00    4.00    --   92.50  61.00  60.00   91
 40  ω     66.00  96.00   1.00    4.00    --   92.50  61.00 -30.00   30
 41  ω     64.00 165.00   1.00    4.00    --   92.50  61.00   0.00  101
 42  ω     60.00  97.00   1.00    4.00    --   92.50  77.00  90.00   37
 43  ω     63.00 128.00   1.00    4.00    --   92.50  61.00  90.00   65
 44  ω     60.00  86.00   1.00    4.00    --   92.50  77.00 -30.00   26
 45  ω     60.00  86.00   1.00    4.00    --   92.50  77.00 -60.00   26
 46  ω     60.00 106.00   1.00    4.00    --   92.50  77.00 -90.00   46
 47  ω     60.00 112.00   1.00    4.00    --   92.50  77.00-180.00   52
 48  ω     60.00  86.00   1.00    4.00    --   92.50  77.00-150.00   26
 49  ω     64.00  95.00   1.00    4.00    --   92.50  61.00-120.00   31
 50  ω     63.00  95.00   1.00    4.00    --   92.50  61.00 -90.00   32
 51  ω     60.00  95.00   1.00    4.00    --   92.50  77.00-120.00   35
 52  ω     63.00 154.00   1.00    4.00    --   92.50  64.00-147.04   91
 53  ω     64.00 144.00   1.00    4.00    --   92.50  62.00-176.32   80
 54  ω     60.00 109.00   1.00    4.00    --   92.50  77.00   0.00   49
 55  ω     60.00 111.00   1.00    4.00    --   92.50  77.00  60.00   51
 56  ω     60.00  86.00   1.00    4.00    --   92.50  77.00 120.00   26
 57  ω      9.00  80.00   1.00    1.00    --   41.37  77.00  90.00   71
 58  ω     17.00 100.00   1.00    4.00    --   92.50 -30.00  90.00   83
 59  ω     24.00  73.00   1.00    4.00    --   92.50 -95.00  30.00   49
 60  ω     17.00 109.00   1.00    4.00    --   92.50 -77.00  30.00   92
 61  ω     14.00  44.00   1.00    4.00    --   92.50 -93.00  -4.54   30
 62  ω     14.00  63.00   1.00    4.00    --   92.50 -93.00 -83.20   49
 63  ω     19.00  48.00   1.00    4.00    --   92.50 -45.00-180.00   29
 64  ω      5.00 119.00   1.00    1.00    --   41.37  19.00-120.00  114
 65  ω     12.00  60.00   1.00    1.00    --   41.37  77.00-180.00   48
 66  ω      9.00  35.00   1.00    1.00    --   41.37  77.00 -90.00   26
 67  ω    -62.00  -9.00   1.00    1.00    --  -41.37 -77.00  30.00   53
 68  ω    -61.00  -9.00   1.00    1.00    --  -41.37 -77.00 -30.00   52
 69  ω    -43.00  -9.00   1.00    1.00    --  -41.37 -77.00-120.00   34
 70  ω   -107.00 -13.00   1.00    1.00    --  -41.37 -57.00  60.00   94
 71  ω   -113.00 -80.00   1.00    1.00    --  -41.37 -77.00  30.00   33
 72  ω   -126.00 -57.00   1.00    1.00    --  -41.37-178.00  30.00   69
 73  ω     13.00  64.00   1.00    4.00    --   92.50 -93.00  75.34   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0003620000
_diffrn_orient_matrix_UB_12      -0.0468281000
_diffrn_orient_matrix_UB_13      -0.0733782000
_diffrn_orient_matrix_UB_21      -0.0546467000
_diffrn_orient_matrix_UB_22      0.0295384000
_diffrn_orient_matrix_UB_23      -0.0352963000
_diffrn_orient_matrix_UB_31      0.0181605000
_diffrn_orient_matrix_UB_32      0.0874196000
_diffrn_orient_matrix_UB_33      -0.0273715000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                11774
_reflns_number_total             13273
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 4915 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
# SQUEEZE RESULTS (Version = 160117)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.067  0.500       140        42 ' '
   2  0.420  0.055  0.274        13         0 ' '
   3  0.580  0.055  0.726        13         1 ' '
   4  0.000  0.302  0.000       150        38 ' '
   5  0.267  0.430  0.104         8        12 ' '
   6  0.733  0.430  0.896         8        11 ' '
   7  0.500  0.567  0.500       140        42 ' '
   8  0.080  0.555  0.726        13         1 ' '
   9  0.920  0.555  0.274        13         0 ' '
  10  0.500  0.802  1.000       150        38 ' '
  11  0.233  0.930  0.896         8        11 ' '
  12  0.767  0.930  0.104         8        12 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           SQUEEZE showed solvent accessible voids of 166 Å3 containing 52 electrons per asymmetric unit, which is accounted for by the solvent not modelled in the crystal structure, 1 DMF and 2 water molecules, which are present in the microanalysis and TGA.

;
_refine_ls_abs_structure_Flack   0.026(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         13273
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      0.907
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0788P)²+59.9857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1441
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O20-H20A = O20-H20B
 0.82 with sigma of 0.02
 O17-H17A = O17-H17B
 0.82 with sigma of 0.001
 O19-C77
 1.15 with sigma of 0.02
 N9-C77
 1.32 with sigma of 0.001
 O18A-H18A = O18A-H18B
 0.82 with sigma of 0.02
 O18B-H18C = O18B-H18D
 0.82 with sigma of 0.02
 N9-C78 = N9-C79
 1.44 with sigma of 0.02
 C6-C4 = C24-C23 = C25-C23 = C23-C22
 1.5 with sigma of 0.005
 H20A-H20B
 1.34 with sigma of 0.04
 H17A-H17B
 1.34 with sigma of 0.04
 H17A-O20_$2
 2 with sigma of 0.04
 O14_$2-H17B
 2 with sigma of 0.04
 C25-C24 = C22-C24
 2.5 with sigma of 0.001
 H18A-H18B
 1.34 with sigma of 0.04
 H18C-H18D
 1.34 with sigma of 0.04
 H18C-Cd2
 2.7 with sigma of 0.04
 O18A-O18B
 1 with sigma of 0.04
 H21B_$3-H65
 2.2 with sigma of 0.08
 C5-C6
 2.5 with sigma of 0.04
 Cd1-H17A \\sim Cd1-H17B
 with sigma of 0.02
 Cd2-H18A \\sim Cd2-H18B
 with sigma of 0.02
 Cd2-H18C \\sim Cd2-H18D
 with sigma of 0.02
3. Rigid bond restraints
 C78, C77, N9, O19, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C77) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O18B) \\sim Ueq, Uanis(O18A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C21, C22, C24, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48, C49, C51, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O18B)=Sof(H18C)=Sof(H18D)=1-FVAR(1)
 Sof(O18A)=Sof(H18A)=Sof(H18B)=FVAR(1)
 Fixed Sof: C78(0.5) H78A(0.5) H78B(0.5) H78C(0.5) C77(0.5) H77(0.5) N9(0.5)
 O19(0.5) C79(0.5) H79A(0.5) H79B(0.5) H79C(0.5)
7.a Free rotating group:
 O21(H21A,H21B)
7.b Ternary CH refined with riding coordinates:
 C21(H21), C47(H47), C30(H30), C2(H2), C28(H28), C49(H49), C23(H23), C4(H4)
7.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C29(H29A,H29B), C48(H48A,H48B)
7.d Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C51(H51A,H51B,H51C), C25(H25A,H25B,H25C), C50(H50A,H50B,
 H50C), C78(H78A,H78B,H78C)
7.e Aromatic/amide H refined with riding coordinates:
 C62(H62), C67(H67), C55(H55), C76(H76), C54(H54), C74(H74), C64(H64),
 C63(H63), C75(H75), C66(H66), C70(H70), C42(H42), C22(H22), C53(H53), C65(H65),
  C17(H17), C16(H16), C43(H43), C37(H37), C11(H11), C71(H71), C59(H59),
 C58(H58), C36(H36), C10(H10), C77(H77)
7.f Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C5(H5A,H5B,H5C), C31(H31A,H31B,H31C), C6(H6A,H6B,H6C),
 C79(H79A,H79B,H79C)
;
_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
Cd1 Cd 0.72543(3) 0.62209(15) 1.06921(4) 0.0425(2) Uani 1 1 d D . . . .
Cd2 Cd 0.77412(3) 0.24125(15) 0.43315(3) 0.03655(19) Uani 1 1 d D . . . .
O8 O 0.6821(3) 0.2527(8) 0.3749(4) 0.054(2) Uani 1 1 d . . . . .
O15 O 0.8196(4) 0.6316(8) 1.1216(5) 0.062(3) Uani 1 1 d . . . . .
O10 O 0.8792(3) 0.2412(9) 0.4878(4) 0.055(2) Uani 1 1 d . . . . .
O1 O 0.6262(4) 0.6283(9) 1.0191(5) 0.071(3) Uani 1 1 d . . . . .
C69 C 0.7843(4) 0.2306(8) 0.2711(5) 0.035(2) Uani 1 1 d . . . . .
C13 C 0.6244(4) 0.4025(8) 0.6487(6) 0.036(2) Uani 1 1 d . . . . .
C26 C 0.6778(5) 0.2695(9) 0.4369(6) 0.046(3) Uani 1 1 d . . . . .
C40 C 0.8736(4) 0.4647(9) 0.8499(6) 0.043(3) Uani 1 1 d . . . . .
O9 O 0.8248(3) 0.3116(6) 0.5330(4) 0.0445(18) Uani 1 1 d . . . . .
N5 N 0.7019(4) 0.5032(7) 1.1320(4) 0.043(2) Uani 1 1 d . . . . .
C62 C 0.6693(5) 0.3743(9) 1.2145(6) 0.053(3) Uani 1 1 d . . . . .
H62 H 0.659514 0.329355 1.241633 0.063 Uiso 1 1 calc R . . . .
O2 O 0.6751(4) 0.5779(8) 0.9551(4) 0.066(3) Uani 1 1 d . . . . .
C44 C 0.8773(4) 0.4000(9) 0.9047(5) 0.040(3) Uani 1 1 d . . . . .
C12 C 0.6242(4) 0.4551(9) 0.5832(6) 0.039(2) Uani 1 1 d . . . . .
N8 N 0.7946(4) 0.3508(7) 0.3592(4) 0.0370(19) Uani 1 1 d . . . . .
C57 C 0.7091(4) 0.6141(9) 1.2284(6) 0.043(3) Uani 1 1 d . . . . .
C60 C 0.6962(4) 0.5256(9) 1.2003(6) 0.043(3) Uani 1 1 d . . . . .
C67 C 0.7721(5) 0.1126(10) 0.1804(6) 0.055(3) Uani 1 1 d . . . . .
H67 H 0.771830 0.091122 0.133751 0.067 Uiso 1 1 calc R . . . .
C72 C 0.7962(4) 0.3246(8) 0.2920(5) 0.034(2) Uani 1 1 d . . . . .
O16 O 0.7839(3) 0.5501(6) 1.0251(4) 0.054(2) Uani 1 1 d . . . . .
C14 C 0.6185(4) 0.4482(9) 0.7118(6) 0.043(3) Uani 1 1 d . . . . .
N6 N 0.7252(4) 0.6742(9) 1.1863(5) 0.050(3) Uani 1 1 d . . . . .
O7 O 0.7148(3) 0.2848(6) 0.4941(4) 0.049(2) Uani 1 1 d . . . . .
C39 C 0.8788(4) 0.4383(7) 0.7804(5) 0.035(2) Uani 1 1 d . . . . .
O5 O 0.6390(3) 0.4470(7) 0.4671(4) 0.057(2) Uani 1 1 d . . . . .
N7 N 0.7734(4) 0.1754(6) 0.3199(5) 0.0353(19) Uani 1 1 d . . . . .
C19 C 0.6294(4) 0.2612(9) 0.5813(6) 0.047(3) Uani 1 1 d . . . . .
C55 C 0.7202(5) 0.7242(10) 1.3260(6) 0.057(4) Uani 1 1 d . . . . .
H55 H 0.717669 0.741976 1.372252 0.068 Uiso 1 1 calc R . . . .
C76 C 0.8051(4) 0.4366(8) 0.3787(6) 0.041(2) Uani 1 1 d . . . . .
H76 H 0.803882 0.455139 0.425408 0.049 Uiso 1 1 calc R . . . .
C18 C 0.6290(4) 0.3106(9) 0.6493(6) 0.045(3) Uani 1 1 d . . . . .
C38 C 0.8650(5) 0.5571(8) 0.8615(6) 0.041(3) Uani 1 1 d . . . . .
C73 C 0.8081(4) 0.3829(9) 0.2425(6) 0.046(3) Uani 1 1 d . . . . .
C54 C 0.7376(5) 0.7819(10) 1.2841(7) 0.055(3) Uani 1 1 d . . . . .
H54 H 0.748569 0.838616 1.302718 0.066 Uiso 1 1 calc R . . . .
C74 C 0.8190(5) 0.4717(9) 0.2621(6) 0.050(3) Uani 1 1 d . . . . .
H74 H 0.826801 0.511483 0.228990 0.060 Uiso 1 1 calc R . . . .
C45 C 0.8734(4) 0.4293(9) 0.9797(6) 0.043(3) Uani 1 1 d . . . . .
C64 C 0.6887(5) 0.4228(9) 1.1046(6) 0.049(3) Uani 1 1 d . . . . .
H64 H 0.689952 0.409546 1.056770 0.059 Uiso 1 1 calc R . . . .
C56 C 0.7061(5) 0.6376(9) 1.2996(6) 0.049(3) Uani 1 1 d . . . . .
C20 C 0.6309(4) 0.4049(9) 0.5198(6) 0.044(3) Uani 1 1 d . . . . .
C61 C 0.6807(5) 0.4623(9) 1.2448(6) 0.045(3) Uani 1 1 d . . . . .
C15 C 0.6230(4) 0.3977(10) 0.7781(6) 0.050(3) Uani 1 1 d . . . . .
N4 N 0.8708(4) 0.5215(7) 0.9905(5) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.6264(4) 0.3124(7) 0.5176(5) 0.045(2) Uani 1 1 d . . . . .
O6 O 0.6312(4) 0.1799(6) 0.5779(5) 0.067(2) Uani 1 1 d . . . . .
C63 C 0.6730(5) 0.3571(11) 1.1449(6) 0.057(3) Uani 1 1 d . . . . .
H63 H 0.664884 0.300298 1.124199 0.068 Uiso 1 1 calc R . . . .
C68 C 0.7836(4) 0.2033(8) 0.1987(5) 0.043(3) Uani 1 1 d . . . . .
C21 C 0.6263(4) 0.2662(10) 0.4479(6) 0.053(3) Uani 1 1 d . U . . .
H21 H 0.619547 0.202779 0.455002 0.063 Uiso 1 1 calc R . . . .
C27 C 0.8690(5) 0.2959(8) 0.5304(6) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.6327(6) 0.5961(10) 0.9632(7) 0.059(4) Uani 1 1 d . . . . .
C75 C 0.8180(5) 0.5008(8) 0.3319(6) 0.047(3) Uani 1 1 d . . . . .
H75 H 0.825523 0.559912 0.347190 0.057 Uiso 1 1 calc R . . . .
N3 N 0.8965(3) 0.3874(6) 0.6453(4) 0.040(2) Uani 1 1 d . . . . .
C66 C 0.7612(5) 0.0561(8) 0.2305(6) 0.045(3) Uani 1 1 d . . . . .
H66 H 0.752954 -0.003626 0.218454 0.055 Uiso 1 1 calc R . . . .
N1 N 0.6005(4) 0.5323(9) 0.8343(5) 0.059(3) Uani 1 1 d . . . . .
C47 C 0.8729(5) 0.5524(10) 1.0669(6) 0.058(3) Uani 1 1 d . . . . .
H47 H 0.882017 0.499495 1.099147 0.070 Uiso 1 1 calc R . . . .
C52 C 0.8214(6) 0.5814(10) 1.0709(7) 0.053(3) Uani 1 1 d . . . . .
C70 C 0.7974(5) 0.2651(9) 0.1494(6) 0.058(3) Uani 1 1 d . . . . .
H70 H 0.798694 0.245226 0.103057 0.069 Uiso 1 1 calc R . . . .
C7 C 0.6164(4) 0.4451(12) 0.8440(6) 0.058(4) Uani 1 1 d . . . . .
C42 C 0.8901(4) 0.2858(8) 0.8226(6) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.895686 0.225707 0.814171 0.051 Uiso 1 1 calc R . . . .
C22 C 0.5848(4) 0.2974(10) 0.3791(7) 0.073(4) Uani 1 1 d D U . . .
H22 H 0.592538 0.320225 0.337683 0.087 Uiso 1 1 calc R . . . .
C53 C 0.7395(5) 0.7582(9) 1.2142(7) 0.054(3) Uani 1 1 d . . . . .
H53 H 0.750493 0.799669 1.185536 0.065 Uiso 1 1 calc R . . . .
C65 C 0.7628(5) 0.0903(9) 0.3008(6) 0.045(3) Uani 1 1 d . . . . .
H65 H 0.756159 0.051536 0.335502 0.054 Uiso 1 1 calc DR . . . .
C17 C 0.6335(5) 0.2602(9) 0.7141(6) 0.052(3) Uani 1 1 d . . . . .
H17 H 0.637291 0.198140 0.714481 0.062 Uiso 1 1 calc R . . . .
C16 C 0.6320(4) 0.3077(10) 0.7791(6) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.637358 0.276405 0.823606 0.061 Uiso 1 1 calc R . . . .
C41 C 0.8879(4) 0.3479(8) 0.7680(6) 0.042(2) Uani 1 1 d . . . . .
C43 C 0.8840(4) 0.3120(9) 0.8920(6) 0.047(3) Uani 1 1 d . . . . .
H43 H 0.884601 0.269266 0.928359 0.056 Uiso 1 1 calc R . . . .
C46 C 0.8610(5) 0.5857(9) 0.9348(6) 0.051(3) Uani 1 1 d . . . . .
C3 C 0.5457(7) 0.522(2) 0.9196(10) 0.125(9) Uani 1 1 d . U . . .
H3A H 0.532469 0.559875 0.951259 0.150 Uiso 1 1 calc R . . . .
H3B H 0.561962 0.471228 0.949660 0.150 Uiso 1 1 calc R . . . .
C37 C 0.8617(5) 0.6161(10) 0.8060(7) 0.054(3) Uani 1 1 d . . . . .
H37 H 0.855767 0.676158 0.814169 0.065 Uiso 1 1 calc R . . . .
C30 C 1.0042(6) 0.3859(13) 0.6390(10) 0.080(5) Uani 1 1 d . . . . .
H30 H 0.998729 0.396642 0.687571 0.095 Uiso 1 1 calc R . . . .
C9 C 0.6106(4) 0.5405(9) 0.7087(6) 0.046(3) Uani 1 1 d . . . . .
C11 C 0.6178(4) 0.5457(9) 0.5840(6) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.618325 0.579386 0.542478 0.057 Uiso 1 1 calc R . . . .
C29 C 0.9623(5) 0.3275(9) 0.5933(7) 0.050(3) Uani 1 1 d . . . . .
H29A H 0.968276 0.317058 0.545628 0.060 Uiso 1 1 calc R . . . .
H29B H 0.964866 0.269799 0.618120 0.060 Uiso 1 1 calc R . . . .
C71 C 0.8082(5) 0.3507(9) 0.1691(6) 0.053(3) Uani 1 1 d . . . . .
H71 H 0.815968 0.390208 0.135681 0.064 Uiso 1 1 calc R . . . .
C59 C 0.6754(5) 0.4876(10) 1.3145(6) 0.059(3) Uani 1 1 d . . . . .
H59 H 0.664236 0.446295 1.343181 0.071 Uiso 1 1 calc R . . . .
C2 C 0.5856(6) 0.5750(12) 0.8976(7) 0.075(4) Uani 1 1 d . . . . .
H2 H 0.570432 0.633031 0.878982 0.090 Uiso 1 1 calc R . . . .
C48 C 0.9144(5) 0.6218(15) 1.0981(8) 0.091(5) Uani 1 1 d . U . . .
H48A H 0.904520 0.677666 1.071154 0.109 Uiso 1 1 calc R . . . .
H48B H 0.916430 0.632962 1.149781 0.109 Uiso 1 1 calc R . . . .
C58 C 0.6868(6) 0.5734(11) 1.3394(6) 0.068(4) Uani 1 1 d . . . . .
H58 H 0.681744 0.590301 1.384317 0.081 Uiso 1 1 calc R . . . .
O20 O 0.7388(4) 0.4204(7) 0.9270(5) 0.057(2) Uani 1 1 d D . . . .
H20A H 0.714(3) 0.429(10) 0.941(8) 0.085 Uiso 1 1 d DR . . . .
H20B H 0.758(4) 0.459(9) 0.952(8) 0.085 Uiso 1 1 d DR . . . .
O21 O 0.7608(4) 0.4360(6) 0.5691(5) 0.055(2) Uani 1 1 d . . . A 1
H21A H 0.743764 0.397218 0.539053 0.083 Uiso 1 1 d G . . A 1
H21B H 0.753947 0.432853 0.610267 0.083 Uiso 1 1 d DG . . A 1
O13 O 0.8511(4) 0.6625(6) 0.9485(5) 0.067(2) Uani 1 1 d . . . . .
O14 O 0.8738(4) 0.3756(7) 1.0281(4) 0.062(2) Uani 1 1 d D . . . .
C28 C 0.9095(4) 0.3594(8) 0.5779(5) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.907314 0.414055 0.548039 0.054 Uiso 1 1 calc R . . . .
O17 O 0.7147(4) 0.7648(7) 1.0272(6) 0.075(3) Uani 1 1 d D . . . .
H17A H 0.7388(11) 0.797(3) 1.030(5) 0.113 Uiso 1 1 d DR . . . .
H17B H 0.6878(12) 0.784(4) 1.001(5) 0.113 Uiso 1 1 d DR . . . .
O11 O 0.9007(3) 0.2416(6) 0.6814(4) 0.0484(16) Uani 1 1 d . . . . .
O12 O 0.8784(4) 0.5293(6) 0.6012(4) 0.061(2) Uani 1 1 d . . . . .
O3 O 0.6240(3) 0.4060(8) 0.9036(4) 0.069(3) Uani 1 1 d . . . . .
O4 O 0.5898(5) 0.6655(8) 0.7730(5) 0.090(3) Uani 1 1 d . . . . .
C33 C 0.8961(4) 0.3180(7) 0.6972(5) 0.037(2) Uani 1 1 d . . . . .
C34 C 0.8826(4) 0.4761(7) 0.6519(6) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.6000(5) 0.5874(11) 0.7730(6) 0.063(3) Uani 1 1 d . . . . .
C35 C 0.8757(4) 0.5036(8) 0.7248(5) 0.041(2) Uani 1 1 d . . . . .
C36 C 0.8666(5) 0.5915(8) 0.7363(6) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.863701 0.634091 0.699026 0.057 Uiso 1 1 calc R . . . .
C10 C 0.6104(4) 0.5893(9) 0.6463(6) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.605451 0.651062 0.645454 0.061 Uiso 1 1 calc R . . . .
C24 C 0.5188(6) 0.2026(12) 0.4068(12) 0.134(8) Uani 1 1 d D U . . .
H24A H 0.515120 0.158152 0.368489 0.201 Uiso 1 1 calc GR . . . .
H24B H 0.487895 0.208429 0.418793 0.201 Uiso 1 1 calc GR . . . .
H24C H 0.544767 0.184438 0.450479 0.201 Uiso 1 1 calc GR . . . .
C49 C 0.9641(8) 0.598(2) 1.0945(16) 0.148(10) Uani 1 1 d . U . . .
H49 H 0.961376 0.573967 1.044868 0.178 Uiso 1 1 calc R . . . .
C23 C 0.5322(4) 0.2905(12) 0.3799(11) 0.211(18) Uani 1 1 d D U . . .
H23 H 0.528402 0.335257 0.416211 0.253 Uiso 1 1 calc R . . . .
C32 C 1.0534(6) 0.3429(17) 0.6516(13) 0.117(7) Uani 1 1 d . . . . .
H32A H 1.079012 0.382041 0.680818 0.175 Uiso 1 1 calc R . . . .
H32B H 1.054112 0.287195 0.677593 0.175 Uiso 1 1 calc R . . . .
H32C H 1.059207 0.331584 0.604460 0.175 Uiso 1 1 calc R . . . .
C51 C 1.0005(10) 0.677(3) 1.110(2) 0.252(19) Uani 1 1 d . U . . .
H51A H 1.032451 0.657194 1.106864 0.378 Uiso 1 1 calc R . . . .
H51B H 0.987874 0.723462 1.073901 0.378 Uiso 1 1 calc R . . . .
H51C H 1.004096 0.700034 1.159096 0.378 Uiso 1 1 calc R . . . .
C4 C 0.5012(7) 0.4854(19) 0.8563(14) 0.130(8) Uani 1 1 d D U . . .
H4 H 0.513260 0.445202 0.824017 0.156 Uiso 1 1 calc R . . . .
C5 C 0.4700(10) 0.566(2) 0.8085(14) 0.162(9) Uani 1 1 d D U . . .
H5A H 0.446631 0.588455 0.832595 0.243 Uiso 1 1 calc GR . . . .
H5B H 0.452280 0.544648 0.759572 0.243 Uiso 1 1 calc GR . . . .
H5C H 0.492445 0.613200 0.804513 0.243 Uiso 1 1 calc GR . . . .
C25 C 0.4973(9) 0.319(2) 0.3065(14) 0.34(3) Uani 1 1 d D U . . .
H25A H 0.463387 0.314226 0.308035 0.504 Uiso 1 1 calc R . . . .
H25B H 0.504129 0.380296 0.296649 0.504 Uiso 1 1 calc R . . . .
H25C H 0.501883 0.281117 0.267741 0.504 Uiso 1 1 calc R . . . .
C31 C 1.0058(10) 0.4770(16) 0.602(2) 0.203(18) Uani 1 1 d . . . . .
H31A H 1.029182 0.474064 0.573082 0.305 Uiso 1 1 calc GR . . . .
H31B H 1.016037 0.522720 0.638949 0.305 Uiso 1 1 calc GR . . . .
H31C H 0.973170 0.491049 0.568987 0.305 Uiso 1 1 calc GR . . . .
C6 C 0.4631(10) 0.438(2) 0.8848(16) 0.165(9) Uani 1 1 d D U . . .
H6A H 0.443178 0.399116 0.846573 0.247 Uiso 1 1 calc GR . . . .
H6B H 0.441898 0.481357 0.898144 0.247 Uiso 1 1 calc GR . . . .
H6C H 0.479841 0.402765 0.927780 0.247 Uiso 1 1 calc GR . . . .
C50 C 0.9871(11) 0.527(4) 1.152(3) 0.35(3) Uani 1 1 d . U . . .
H50A H 1.019858 0.512308 1.149454 0.522 Uiso 1 1 calc R . . . .
H50B H 0.989668 0.550269 1.201107 0.522 Uiso 1 1 calc R . . . .
H50C H 0.966476 0.474613 1.143124 0.522 Uiso 1 1 calc R . . . .
C78 C 0.503(2) 0.6458(14) 0.510(3) 0.065(10) Uani 0.5 1 d D U P B -1
H78A H 0.493399 0.692478 0.537998 0.098 Uiso 0.5 1 calc R . P B -1
H78B H 0.538450 0.648901 0.517089 0.098 Uiso 0.5 1 calc R . P B -1
H78C H 0.485645 0.653454 0.457820 0.098 Uiso 0.5 1 calc R . P B -1
C77 C 0.499(3) 0.4815(12) 0.507(3) 0.078(6) Uani 0.5 1 d D U P B -1
H77 H 0.510072 0.482690 0.465506 0.093 Uiso 0.5 1 calc R . P B -1
N9 N 0.4907(8) 0.5602(13) 0.5342(12) 0.078(6) Uani 0.5 1 d D U P B -1
O19 O 0.4938(13) 0.4146(16) 0.5293(15) 0.117(9) Uani 0.5 1 d D U P B -1
C79 C 0.4731(11) 0.5695(18) 0.5988(16) 0.074(7) Uani 0.5 1 d D U P B -1
H79A H 0.490414 0.618042 0.629265 0.110 Uiso 0.5 1 calc GR . P B -1
H79B H 0.479170 0.514733 0.627084 0.110 Uiso 0.5 1 calc GR . P B -1
H79C H 0.437834 0.581850 0.582969 0.110 Uiso 0.5 1 calc GR . P B -1
O18A O 0.7464(7) 0.1073(12) 0.4751(9) 0.039(5) Uani 0.42(2) 1 d D U P C 2
H18A H 0.721(5) 0.123(12) 0.486(12) 0.058 Uiso 0.42(2) 1 d DR . P C 2
H18B H 0.735(7) 0.078(13) 0.436(7) 0.058 Uiso 0.42(2) 1 d DR . P C 2
O18B O 0.7811(5) 0.1003(8) 0.4804(6) 0.033(4) Uani 0.58(2) 1 d D U P C 1
H18C H 0.758(3) 0.083(7) 0.494(11) 0.049 Uiso 0.58(2) 1 d DR . P C 1
H18D H 0.8086(17) 0.081(7) 0.496(10) 0.049 Uiso 0.58(2) 1 d DR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O15 2.532(10) . ?
Cd1 N5 2.326(10) . ?
Cd1 O2 2.286(8) . ?
Cd1 O16 2.305(8) . ?
Cd1 N6 2.332(8) . ?
Cd1 C52 2.746(15) . ?
Cd1 O17 2.255(10) . ?
Cd2 O8 2.489(9) . ?
Cd2 C26 2.749(12) . ?
Cd2 O9 2.249(7) . ?
Cd2 N8 2.320(9) . ?
Cd2 O7 2.368(7) . ?
Cd2 N7 2.336(8) . ?
Cd2 O18A 2.357(16) . ?
Cd2 O18B 2.264(12) . ?
O8 C26 1.232(13) . ?
O15 C52 1.223(17) . ?
O10 C27 1.233(15) . ?
O1 C1 1.215(16) . ?
C69 C72 1.466(17) . ?
C69 N7 1.332(14) . ?
C69 C68 1.412(13) . ?
C13 C12 1.456(15) . ?
C13 C14 1.418(16) . ?
C13 C18 1.373(18) . ?
C26 O7 1.272(14) . ?
C26 C21 1.517(17) . ?
C40 C44 1.391(17) . ?
C40 C39 1.411(14) . ?
C40 C38 1.424(18) . ?
O9 C27 1.272(14) . ?
N5 C60 1.380(13) . ?
N5 C64 1.311(16) . ?
C62 H62 0.9300 . ?
C62 C61 1.426(18) . ?
C62 C63 1.365(15) . ?
O2 C1 1.271(18) . ?
C44 C45 1.509(14) . ?
C44 C43 1.354(18) . ?
C12 C20 1.465(16) . ?
C12 C11 1.361(18) . ?
N8 C72 1.334(13) . ?
N8 C76 1.338(15) . ?
C57 C60 1.425(18) . ?
C57 N6 1.357(17) . ?
C57 C56 1.409(15) . ?
C60 C61 1.411(17) . ?
C67 H67 0.9300 . ?
C67 C68 1.408(19) . ?
C67 C66 1.361(18) . ?
C72 C73 1.382(16) . ?
O16 C52 1.236(16) . ?
C14 C15 1.427(16) . ?
C14 C9 1.390(18) . ?
N6 C53 1.368(17) . ?
C39 C41 1.403(16) . ?
C39 C35 1.408(15) . ?
O5 C20 1.246(13) . ?
N7 C65 1.326(15) . ?
C19 C18 1.477(16) . ?
C19 N2 1.399(14) . ?
C19 O6 1.213(15) . ?
C55 H55 0.9300 . ?
C55 C54 1.351(19) . ?
C55 C56 1.395(18) . ?
C76 H76 0.9300 . ?
C76 C75 1.415(16) . ?
C18 C17 1.402(16) . ?
C38 C46 1.476(15) . ?
C38 C37 1.345(17) . ?
C73 C74 1.383(18) . ?
C73 C71 1.460(16) . ?
C54 H54 0.9300 . ?
C54 C53 1.374(18) . ?
C74 H74 0.9300 . ?
C74 C75 1.387(17) . ?
C45 N4 1.391(16) . ?
C45 O14 1.208(14) . ?
C64 H64 0.9300 . ?
C64 C63 1.385(19) . ?
C56 C58 1.41(2) . ?
C20 N2 1.382(16) . ?
C61 C59 1.411(16) . ?
C15 C7 1.482(17) . ?
C15 C16 1.362(18) . ?
N4 C47 1.491(13) . ?
N4 C46 1.383(16) . ?
N2 C21 1.478(14) . ?
C63 H63 0.9300 . ?
C68 C70 1.435(17) . ?
C21 H21 0.9800 . ?
C21 C22 1.532(17) . ?
C27 C28 1.543(15) . ?
C1 C2 1.55(2) . ?
C75 H75 0.9300 . ?
N3 C28 1.476(11) . ?
N3 C33 1.423(13) . ?
N3 C34 1.391(14) . ?
C66 H66 0.9300 . ?
C66 C65 1.402(15) . ?
N1 C7 1.367(19) . ?
N1 C2 1.511(15) . ?
N1 C8 1.411(17) . ?
C47 H47 0.9800 . ?
C47 C52 1.53(2) . ?
C47 C48 1.53(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.337(19) . ?
C7 O3 1.222(15) . ?
C42 H42 0.9300 . ?
C42 C41 1.368(15) . ?
C42 C43 1.417(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.482(7) . ?
C53 H53 0.9300 . ?
C65 H65 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.422(17) . ?
C16 H16 0.9300 . ?
C41 C33 1.482(14) . ?
C43 H43 0.9300 . ?
C46 O13 1.222(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.52(3) . ?
C3 C4 1.55(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.404(15) . ?
C30 H30 0.9800 . ?
C30 C29 1.507(18) . ?
C30 C32 1.47(2) . ?
C30 C31 1.53(3) . ?
C9 C8 1.496(17) . ?
C9 C10 1.376(16) . ?
C11 H11 0.9300 . ?
C11 C10 1.406(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.496(16) . ?
C71 H71 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.37(2) . ?
C2 H2 0.9800 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.46(3) . ?
C58 H58 0.9300 . ?
O20 H20A 0.83(3) . ?
O20 H20B 0.83(3) . ?
O21 H21A 0.8496 . ?
O21 H21B 0.8502 . ?
C28 H28 0.9800 . ?
O17 H17A 0.8201(17) . ?
O17 H17B 0.8200(15) . ?
O11 C33 1.191(13) . ?
O12 C34 1.217(13) . ?
O4 C8 1.198(17) . ?
C34 C35 1.496(14) . ?
C35 C36 1.364(16) . ?
C36 H36 0.9300 . ?
C10 H10 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.490(7) . ?
C49 H49 0.9800 . ?
C49 C51 1.53(4) . ?
C49 C50 1.51(5) . ?
C23 H23 0.9800 . ?
C23 C25 1.497(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.59(3) . ?
C4 C6 1.504(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 N9 1.43(3) . ?
C77 H77 0.9300 . ?
C77 N9 1.3200(15) . ?
C77 O19 1.10(2) . ?
N9 C79 1.45(2) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
O18A H18A 0.83(3) . ?
O18A H18B 0.83(3) . ?
O18B H18C 0.80(3) . ?
O18B H18D 0.80(3) . ?

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
O15 Cd1 C52 26.4(4) . . ?
N5 Cd1 O15 105.3(4) . . ?
N5 Cd1 N6 72.3(4) . . ?
N5 Cd1 C52 104.4(4) . . ?
O2 Cd1 O15 131.5(3) . . ?
O2 Cd1 N5 93.9(3) . . ?
O2 Cd1 O16 80.6(3) . . ?
O2 Cd1 N6 143.8(3) . . ?
O2 Cd1 C52 106.1(4) . . ?
O16 Cd1 O15 52.9(3) . . ?
O16 Cd1 N5 99.5(3) . . ?
O16 Cd1 N6 133.8(3) . . ?
O16 Cd1 C52 26.5(3) . . ?
N6 Cd1 O15 84.7(3) . . ?
N6 Cd1 C52 109.7(4) . . ?
O17 Cd1 O15 95.7(4) . . ?
O17 Cd1 N5 149.9(4) . . ?
O17 Cd1 O2 87.8(4) . . ?
O17 Cd1 O16 110.4(4) . . ?
O17 Cd1 N6 88.8(4) . . ?
O17 Cd1 C52 103.9(4) . . ?
O8 Cd2 C26 26.6(3) . . ?
O9 Cd2 O8 130.7(3) . . ?
O9 Cd2 C26 106.9(3) . . ?
O9 Cd2 N8 88.0(3) . . ?
O9 Cd2 O7 80.2(3) . . ?
O9 Cd2 N7 142.0(3) . . ?
O9 Cd2 O18A 107.7(5) . . ?
O9 Cd2 O18B 98.3(4) . . ?
N8 Cd2 O8 95.5(3) . . ?
N8 Cd2 C26 109.0(4) . . ?
N8 Cd2 O7 115.4(3) . . ?
N8 Cd2 N7 71.8(3) . . ?
N8 Cd2 O18A 163.3(4) . . ?
O7 Cd2 O8 54.0(2) . . ?
O7 Cd2 C26 27.5(3) . . ?
N7 Cd2 O8 84.2(3) . . ?
N7 Cd2 C26 110.0(3) . . ?
N7 Cd2 O7 137.4(3) . . ?
N7 Cd2 O18A 91.9(5) . . ?
O18A Cd2 O8 78.8(5) . . ?
O18A Cd2 C26 72.5(5) . . ?
O18A Cd2 O7 74.0(5) . . ?
O18B Cd2 O8 101.2(4) . . ?
O18B Cd2 C26 95.9(4) . . ?
O18B Cd2 N8 151.4(4) . . ?
O18B Cd2 O7 93.2(4) . . ?
O18B Cd2 N7 86.8(4) . . ?
C26 O8 Cd2 88.6(7) . . ?
C52 O15 Cd1 86.6(9) . . ?
N7 C69 C72 119.0(9) . . ?
N7 C69 C68 123.0(11) . . ?
C68 C69 C72 118.0(10) . . ?
C14 C13 C12 118.3(11) . . ?
C18 C13 C12 121.3(10) . . ?
C18 C13 C14 120.4(10) . . ?
O8 C26 Cd2 64.8(7) . . ?
O8 C26 O7 123.5(11) . . ?
O8 C26 C21 119.0(11) . . ?
O7 C26 Cd2 59.3(6) . . ?
O7 C26 C21 117.4(9) . . ?
C21 C26 Cd2 167.8(9) . . ?
C44 C40 C39 119.1(12) . . ?
C44 C40 C38 122.3(10) . . ?
C39 C40 C38 118.6(10) . . ?
C27 O9 Cd2 105.3(7) . . ?
C60 N5 Cd1 114.5(8) . . ?
C64 N5 Cd1 125.8(7) . . ?
C64 N5 C60 119.2(10) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C63 C62 C61 118.9(12) . . ?
C1 O2 Cd1 99.5(7) . . ?
C40 C44 C45 118.7(11) . . ?
C43 C44 C40 121.5(10) . . ?
C43 C44 C45 119.8(10) . . ?
C13 C12 C20 116.3(11) . . ?
C11 C12 C13 119.5(10) . . ?
C11 C12 C20 124.2(10) . . ?
C72 N8 Cd2 116.4(7) . . ?
C72 N8 C76 118.1(9) . . ?
C76 N8 Cd2 125.6(7) . . ?
N6 C57 C60 119.0(10) . . ?
N6 C57 C56 120.8(12) . . ?
C56 C57 C60 120.1(11) . . ?
N5 C60 C57 118.8(11) . . ?
N5 C60 C61 122.0(11) . . ?
C61 C60 C57 119.2(10) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.3(10) . . ?
N8 C72 C69 117.6(9) . . ?
N8 C72 C73 122.4(11) . . ?
C73 C72 C69 119.9(9) . . ?
C52 O16 Cd1 97.1(8) . . ?
C13 C14 C15 118.2(12) . . ?
C9 C14 C13 119.8(10) . . ?
C9 C14 C15 122.0(11) . . ?
C57 N6 Cd1 115.1(8) . . ?
C57 N6 C53 119.2(10) . . ?
C53 N6 Cd1 125.7(9) . . ?
C26 O7 Cd2 93.2(6) . . ?
C41 C39 C40 119.6(10) . . ?
C41 C39 C35 120.9(9) . . ?
C35 C39 C40 119.5(10) . . ?
C69 N7 Cd2 115.2(7) . . ?
C65 N7 Cd2 126.1(7) . . ?
C65 N7 C69 118.7(9) . . ?
N2 C19 C18 117.0(11) . . ?
O6 C19 C18 123.6(11) . . ?
O6 C19 N2 119.5(11) . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.6(11) . . ?
C56 C55 H55 120.2 . . ?
N8 C76 H76 118.3 . . ?
N8 C76 C75 123.5(10) . . ?
C75 C76 H76 118.3 . . ?
C13 C18 C19 120.9(10) . . ?
C13 C18 C17 121.5(11) . . ?
C17 C18 C19 117.5(12) . . ?
C40 C38 C46 118.9(10) . . ?
C37 C38 C40 119.2(10) . . ?
C37 C38 C46 121.8(12) . . ?
C72 C73 C74 119.9(11) . . ?
C72 C73 C71 119.9(11) . . ?
C74 C73 C71 120.2(11) . . ?
C55 C54 H54 119.5 . . ?
C55 C54 C53 121.0(13) . . ?
C53 C54 H54 119.5 . . ?
C73 C74 H74 120.4 . . ?
C73 C74 C75 119.1(11) . . ?
C75 C74 H74 120.4 . . ?
N4 C45 C44 116.3(10) . . ?
O14 C45 C44 121.5(12) . . ?
O14 C45 N4 122.2(10) . . ?
N5 C64 H64 119.0 . . ?
N5 C64 C63 121.9(10) . . ?
C63 C64 H64 119.0 . . ?
C57 C56 C58 118.2(12) . . ?
C55 C56 C57 118.5(12) . . ?
C55 C56 C58 123.3(11) . . ?
O5 C20 C12 119.1(12) . . ?
O5 C20 N2 121.0(11) . . ?
N2 C20 C12 119.9(10) . . ?
C60 C61 C62 116.6(10) . . ?
C60 C61 C59 120.4(12) . . ?
C59 C61 C62 123.0(11) . . ?
C14 C15 C7 118.5(13) . . ?
C16 C15 C14 119.9(11) . . ?
C16 C15 C7 121.6(11) . . ?
C45 N4 C47 117.1(10) . . ?
C46 N4 C45 125.4(9) . . ?
C46 N4 C47 117.2(11) . . ?
C19 N2 C21 119.1(10) . . ?
C20 N2 C19 122.4(10) . . ?
C20 N2 C21 117.7(10) . . ?
C62 C63 C64 121.1(13) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C69 C68 C70 120.4(11) . . ?
C67 C68 C69 116.6(11) . . ?
C67 C68 C70 122.8(10) . . ?
C26 C21 H21 106.1 . . ?
C26 C21 C22 113.0(10) . . ?
N2 C21 C26 110.6(9) . . ?
N2 C21 H21 106.1 . . ?
N2 C21 C22 114.2(11) . . ?
C22 C21 H21 106.1 . . ?
O10 C27 O9 124.1(11) . . ?
O10 C27 C28 120.4(10) . . ?
O9 C27 C28 115.0(9) . . ?
O1 C1 O2 124.9(14) . . ?
O1 C1 C2 117.3(14) . . ?
O2 C1 C2 117.9(11) . . ?
C76 C75 H75 121.5 . . ?
C74 C75 C76 117.1(11) . . ?
C74 C75 H75 121.5 . . ?
C33 N3 C28 115.8(9) . . ?
C34 N3 C28 119.3(9) . . ?
C34 N3 C33 124.7(8) . . ?
C67 C66 H66 120.8 . . ?
C67 C66 C65 118.3(11) . . ?
C65 C66 H66 120.8 . . ?
C7 N1 C2 116.7(11) . . ?
C7 N1 C8 125.8(11) . . ?
C8 N1 C2 117.3(12) . . ?
N4 C47 H47 106.0 . . ?
N4 C47 C52 111.4(10) . . ?
N4 C47 C48 112.6(10) . . ?
C52 C47 H47 106.0 . . ?
C52 C47 C48 114.2(13) . . ?
C48 C47 H47 106.0 . . ?
O15 C52 Cd1 67.0(8) . . ?
O15 C52 O16 123.3(13) . . ?
O15 C52 C47 117.9(13) . . ?
O16 C52 Cd1 56.4(7) . . ?
O16 C52 C47 118.7(12) . . ?
C47 C52 Cd1 175.0(10) . . ?
C68 C70 H70 119.5 . . ?
C71 C70 C68 121.0(10) . . ?
C71 C70 H70 119.5 . . ?
N1 C7 C15 117.1(11) . . ?
O3 C7 C15 120.4(15) . . ?
O3 C7 N1 122.4(12) . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(11) . . ?
C43 C42 H42 119.6 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(10) . . ?
C23 C22 H22 120.7 . . ?
N6 C53 C54 120.8(13) . . ?
N6 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
N7 C65 C66 123.0(11) . . ?
N7 C65 H65 118.5 . . ?
C66 C65 H65 118.5 . . ?
C18 C17 H17 121.3 . . ?
C18 C17 C16 117.5(12) . . ?
C16 C17 H17 121.3 . . ?
C15 C16 C17 122.0(10) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C39 C41 C33 121.4(9) . . ?
C42 C41 C39 119.6(10) . . ?
C42 C41 C33 119.0(11) . . ?
C44 C43 C42 119.3(10) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
N4 C46 C38 116.9(11) . . ?
O13 C46 C38 123.4(11) . . ?
O13 C46 N4 119.6(10) . . ?
H3A C3 H3B 107.2 . . ?
C2 C3 H3A 107.9 . . ?
C2 C3 H3B 107.9 . . ?
C2 C3 C4 117.6(15) . . ?
C4 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
C38 C37 H37 118.4 . . ?
C38 C37 C36 123.3(13) . . ?
C36 C37 H37 118.4 . . ?
C29 C30 H30 108.5 . . ?
C29 C30 C31 111.8(18) . . ?
C32 C30 H30 108.5 . . ?
C32 C30 C29 112.0(15) . . ?
C32 C30 C31 107.6(17) . . ?
C31 C30 H30 108.5 . . ?
C14 C9 C8 119.6(11) . . ?
C10 C9 C14 121.1(11) . . ?
C10 C9 C8 119.2(12) . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C10 121.1(11) . . ?
C10 C11 H11 119.4 . . ?
C30 C29 H29A 107.6 . . ?
C30 C29 H29B 107.6 . . ?
H29A C29 H29B 107.0 . . ?
C28 C29 C30 119.0(11) . . ?
C28 C29 H29A 107.6 . . ?
C28 C29 H29B 107.6 . . ?
C73 C71 H71 119.7 . . ?
C70 C71 C73 120.6(11) . . ?
C70 C71 H71 119.7 . . ?
C61 C59 H59 120.3 . . ?
C58 C59 C61 119.3(13) . . ?
C58 C59 H59 120.3 . . ?
C1 C2 H2 106.3 . . ?
N1 C2 C1 110.1(11) . . ?
N1 C2 C3 113.0(14) . . ?
N1 C2 H2 106.3 . . ?
C3 C2 C1 114.2(12) . . ?
C3 C2 H2 106.3 . . ?
C47 C48 H48A 108.2 . . ?
C47 C48 H48B 108.2 . . ?
H48A C48 H48B 107.3 . . ?
C49 C48 C47 116.5(18) . . ?
C49 C48 H48A 108.2 . . ?
C49 C48 H48B 108.2 . . ?
C56 C58 H58 118.7 . . ?
C59 C58 C56 122.6(11) . . ?
C59 C58 H58 118.7 . . ?
H20A O20 H20B 102(7) . . ?
H21A O21 H21B 109.4 . . ?
C27 C28 H28 105.4 . . ?
N3 C28 C27 110.0(8) . . ?
N3 C28 C29 113.8(9) . . ?
N3 C28 H28 105.4 . . ?
C29 C28 C27 115.7(9) . . ?
C29 C28 H28 105.4 . . ?
Cd1 O17 H17A 121(3) . . ?
Cd1 O17 H17B 123(3) . . ?
H17A O17 H17B 115(6) . . ?
N3 C33 C41 115.5(9) . . ?
O11 C33 N3 119.9(8) . . ?
O11 C33 C41 124.5(10) . . ?
N3 C34 C35 117.1(9) . . ?
O12 C34 N3 120.9(9) . . ?
O12 C34 C35 122.0(10) . . ?
N1 C8 C9 115.5(12) . . ?
O4 C8 N1 120.5(13) . . ?
O4 C8 C9 123.9(13) . . ?
C39 C35 C34 119.6(10) . . ?
C36 C35 C39 121.2(9) . . ?
C36 C35 C34 119.2(10) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 C37 118.2(11) . . ?
C35 C36 H36 120.9 . . ?
C9 C10 C11 120.1(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C48 C49 H49 108.9 . . ?
C48 C49 C51 113(2) . . ?
C48 C49 C50 110(3) . . ?
C51 C49 H49 108.9 . . ?
C51 C49 C50 106(3) . . ?
C50 C49 H49 108.9 . . ?
C22 C23 C24 114.5(6) . . ?
C22 C23 H23 105.8 . . ?
C22 C23 C25 110.6(16) . . ?
C24 C23 H23 105.8 . . ?
C24 C23 C25 113.6(6) . . ?
C25 C23 H23 105.8 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C3 C4 H4 110.0 . . ?
C3 C4 C5 111(2) . . ?
C5 C4 H4 110.0 . . ?
C6 C4 C3 113(2) . . ?
C6 C4 H4 110.0 . . ?
C6 C4 C5 103.1(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N9 C78 H78A 109.5 . . ?
N9 C78 H78B 109.5 . . ?
N9 C78 H78C 109.5 . . ?
N9 C77 H77 116.4 . . ?
O19 C77 H77 116.4 . . ?
O19 C77 N9 127(4) . . ?
C78 N9 C79 111(3) . . ?
C77 N9 C78 126(2) . . ?
C77 N9 C79 123(3) . . ?
N9 C79 H79A 109.5 . . ?
N9 C79 H79B 109.5 . . ?
N9 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Cd2 O18A H18A 104(10) . . ?
Cd2 O18A H18B 103(10) . . ?
H18A O18A H18B 104(7) . . ?
Cd2 O18B H18C 116(5) . . ?
Cd2 O18B H18D 117(5) . . ?
H18C O18B H18D 123(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O15 C52 O16 -2.1(13) . . . . ?
Cd1 O15 C52 C47 -178.8(11) . . . . ?
Cd1 N5 C60 C57 -5.4(13) . . . . ?
Cd1 N5 C60 C61 178.2(9) . . . . ?
Cd1 N5 C64 C63 -177.0(10) . . . . ?
Cd1 O2 C1 O1 0.3(18) . . . . ?
Cd1 O2 C1 C2 -179.0(11) . . . . ?
Cd1 O16 C52 O15 2.3(15) . . . . ?
Cd1 O16 C52 C47 179.0(10) . . . . ?
Cd1 N6 C53 C54 179.8(9) . . . . ?
Cd2 O8 C26 O7 9.0(13) . . . . ?
Cd2 O8 C26 C21 -167.0(11) . . . . ?
Cd2 C26 C21 N2 91(4) . . . . ?
Cd2 C26 C21 C22 -139(3) . . . . ?
Cd2 O9 C27 O10 -10.3(14) . . . . ?
Cd2 O9 C27 C28 162.1(8) . . . . ?
Cd2 N8 C72 C69 0.9(12) . . . . ?
Cd2 N8 C72 C73 -179.7(9) . . . . ?
Cd2 N8 C76 C75 179.2(9) . . . . ?
Cd2 N7 C65 C66 177.4(9) . . . . ?
O8 C26 O7 Cd2 -9.5(14) . . . . ?
O8 C26 C21 N2 -163.9(12) . . . . ?
O8 C26 C21 C22 -34.5(18) . . . . ?
O10 C27 C28 N3 -154.7(11) . . . . ?
O10 C27 C28 C29 -24.0(16) . . . . ?
O1 C1 C2 N1 -177.8(14) . . . . ?
O1 C1 C2 C3 -50(2) . . . . ?
C69 C72 C73 C74 179.6(11) . . . . ?
C69 C72 C73 C71 0.7(17) . . . . ?
C69 N7 C65 C66 -1.8(18) . . . . ?
C69 C68 C70 C71 -4(2) . . . . ?
C13 C12 C20 O5 -168.6(10) . . . . ?
C13 C12 C20 N2 13.7(15) . . . . ?
C13 C12 C11 C10 -1.3(17) . . . . ?
C13 C14 C15 C7 -179.5(10) . . . . ?
C13 C14 C15 C16 -0.8(17) . . . . ?
C13 C14 C9 C8 174.8(10) . . . . ?
C13 C14 C9 C10 -2.6(18) . . . . ?
C13 C18 C17 C16 1.3(18) . . . . ?
C26 C21 C22 C23 175.0(13) . . . . ?
C40 C44 C45 N4 -5.4(16) . . . . ?
C40 C44 C45 O14 176.1(12) . . . . ?
C40 C44 C43 C42 3.4(18) . . . . ?
C40 C39 C41 C42 2.0(17) . . . . ?
C40 C39 C41 C33 -176.9(10) . . . . ?
C40 C39 C35 C34 178.4(10) . . . . ?
C40 C39 C35 C36 -1.6(17) . . . . ?
C40 C38 C46 N4 6.2(17) . . . . ?
C40 C38 C46 O13 -176.0(13) . . . . ?
C40 C38 C37 C36 -1(2) . . . . ?
O9 C27 C28 N3 32.6(14) . . . . ?
O9 C27 C28 C29 163.3(10) . . . . ?
N5 C60 C61 C62 -2.3(17) . . . . ?
N5 C60 C61 C59 179.8(12) . . . . ?
N5 C64 C63 C62 2(2) . . . . ?
C62 C61 C59 C58 -179.6(13) . . . . ?
O2 C1 C2 N1 1.6(19) . . . . ?
O2 C1 C2 C3 129.9(16) . . . . ?
C44 C40 C39 C41 -0.5(17) . . . . ?
C44 C40 C39 C35 -179.2(10) . . . . ?
C44 C40 C38 C46 1.4(19) . . . . ?
C44 C40 C38 C37 -179.7(11) . . . . ?
C44 C45 N4 C47 -173.2(10) . . . . ?
C44 C45 N4 C46 14.2(17) . . . . ?
C12 C13 C14 C15 -174.8(10) . . . . ?
C12 C13 C14 C9 2.6(16) . . . . ?
C12 C13 C18 C19 -5.4(18) . . . . ?
C12 C13 C18 C17 174.6(10) . . . . ?
C12 C20 N2 C19 -18.2(17) . . . . ?
C12 C20 N2 C21 171.4(9) . . . . ?
C12 C11 C10 C9 1.4(18) . . . . ?
N8 C72 C73 C74 0.1(18) . . . . ?
N8 C72 C73 C71 -178.7(11) . . . . ?
N8 C76 C75 C74 0.8(18) . . . . ?
C57 C60 C61 C62 -178.7(11) . . . . ?
C57 C60 C61 C59 3.4(18) . . . . ?
C57 N6 C53 C54 0.1(19) . . . . ?
C57 C56 C58 C59 6(2) . . . . ?
C60 N5 C64 C63 -5(2) . . . . ?
C60 C57 N6 Cd1 2.8(14) . . . . ?
C60 C57 N6 C53 -177.5(11) . . . . ?
C60 C57 C56 C55 178.4(11) . . . . ?
C60 C57 C56 C58 -4.3(18) . . . . ?
C60 C61 C59 C58 -2(2) . . . . ?
C67 C68 C70 C71 -179.8(13) . . . . ?
C67 C66 C65 N7 1(2) . . . . ?
C72 C69 N7 Cd2 0.8(12) . . . . ?
C72 C69 N7 C65 -179.9(10) . . . . ?
C72 C69 C68 C67 -179.9(11) . . . . ?
C72 C69 C68 C70 4.0(17) . . . . ?
C72 N8 C76 C75 -0.2(17) . . . . ?
C72 C73 C74 C75 0.4(18) . . . . ?
C72 C73 C71 C70 -0.6(19) . . . . ?
C14 C13 C12 C20 179.4(10) . . . . ?
C14 C13 C12 C11 -0.7(16) . . . . ?
C14 C13 C18 C19 173.0(10) . . . . ?
C14 C13 C18 C17 -7.0(18) . . . . ?
C14 C15 C7 N1 7.7(16) . . . . ?
C14 C15 C7 O3 -173.9(11) . . . . ?
C14 C15 C16 C17 -4.9(19) . . . . ?
C14 C9 C8 N1 1.9(17) . . . . ?
C14 C9 C8 O4 -175.1(14) . . . . ?
C14 C9 C10 C11 0.6(18) . . . . ?
N6 C57 C60 N5 1.8(17) . . . . ?
N6 C57 C60 C61 178.3(11) . . . . ?
N6 C57 C56 C55 -0.1(18) . . . . ?
N6 C57 C56 C58 177.2(12) . . . . ?
O7 C26 C21 N2 19.9(17) . . . . ?
O7 C26 C21 C22 149.3(12) . . . . ?
C39 C40 C44 C45 177.9(10) . . . . ?
C39 C40 C44 C43 -2.3(18) . . . . ?
C39 C40 C38 C46 -178.2(11) . . . . ?
C39 C40 C38 C37 0.7(18) . . . . ?
C39 C41 C33 N3 3.0(15) . . . . ?
C39 C41 C33 O11 -174.8(10) . . . . ?
C39 C35 C36 C37 1.8(19) . . . . ?
O5 C20 N2 C19 164.1(10) . . . . ?
O5 C20 N2 C21 -6.3(17) . . . . ?
N7 C69 C72 N8 -1.2(15) . . . . ?
N7 C69 C72 C73 179.4(11) . . . . ?
N7 C69 C68 C67 -1.9(17) . . . . ?
N7 C69 C68 C70 -177.9(11) . . . . ?
C19 C18 C17 C16 -178.7(11) . . . . ?
C19 N2 C21 C26 -100.0(13) . . . . ?
C19 N2 C21 C22 131.3(12) . . . . ?
C55 C54 C53 N6 -2(2) . . . . ?
C55 C56 C58 C59 -176.8(13) . . . . ?
C76 N8 C72 C69 -179.7(10) . . . . ?
C76 N8 C72 C73 -0.2(16) . . . . ?
C18 C13 C12 C20 -2.1(16) . . . . ?
C18 C13 C12 C11 177.8(12) . . . . ?
C18 C13 C14 C15 6.7(17) . . . . ?
C18 C13 C14 C9 -175.8(11) . . . . ?
C18 C19 N2 C20 10.2(17) . . . . ?
C18 C19 N2 C21 -179.5(10) . . . . ?
C18 C17 C16 C15 4.7(19) . . . . ?
C38 C40 C44 C45 -1.7(17) . . . . ?
C38 C40 C44 C43 178.1(12) . . . . ?
C38 C40 C39 C41 179.1(11) . . . . ?
C38 C40 C39 C35 0.4(17) . . . . ?
C38 C37 C36 C35 -1(2) . . . . ?
C73 C74 C75 C76 -0.8(18) . . . . ?
C54 C55 C56 C57 -1.9(19) . . . . ?
C54 C55 C56 C58 -179.1(13) . . . . ?
C74 C73 C71 C70 -179.4(13) . . . . ?
C45 C44 C43 C42 -176.8(10) . . . . ?
C45 N4 C47 C52 -104.8(13) . . . . ?
C45 N4 C47 C48 125.4(14) . . . . ?
C45 N4 C46 C38 -14.6(17) . . . . ?
C45 N4 C46 O13 167.5(12) . . . . ?
C64 N5 C60 C57 -177.9(11) . . . . ?
C64 N5 C60 C61 5.7(18) . . . . ?
C56 C57 C60 N5 -176.7(11) . . . . ?
C56 C57 C60 C61 -0.2(17) . . . . ?
C56 C57 N6 Cd1 -178.7(9) . . . . ?
C56 C57 N6 C53 1.0(17) . . . . ?
C56 C55 C54 C53 3(2) . . . . ?
C20 C12 C11 C10 178.6(10) . . . . ?
C20 N2 C21 C26 70.8(14) . . . . ?
C20 N2 C21 C22 -57.9(15) . . . . ?
C61 C62 C63 C64 2(2) . . . . ?
C61 C59 C58 C56 -3(2) . . . . ?
C15 C14 C9 C8 -7.9(17) . . . . ?
C15 C14 C9 C10 174.7(11) . . . . ?
N4 C47 C52 O15 -158.9(12) . . . . ?
N4 C47 C52 O16 24.3(17) . . . . ?
N4 C47 C48 C49 -51(2) . . . . ?
N2 C19 C18 C13 1.8(17) . . . . ?
N2 C19 C18 C17 -178.2(11) . . . . ?
N2 C21 C22 C23 -57.5(17) . . . . ?
O6 C19 C18 C13 -176.6(12) . . . . ?
O6 C19 C18 C17 3.4(19) . . . . ?
O6 C19 N2 C20 -171.4(12) . . . . ?
O6 C19 N2 C21 -1.1(17) . . . . ?
C63 C62 C61 C60 -1.2(18) . . . . ?
C63 C62 C61 C59 176.6(13) . . . . ?
C68 C69 C72 N8 177.0(10) . . . . ?
C68 C69 C72 C73 -2.4(15) . . . . ?
C68 C69 N7 Cd2 -177.2(8) . . . . ?
C68 C69 N7 C65 2.1(17) . . . . ?
C68 C67 C66 C65 -1(2) . . . . ?
C68 C70 C71 C73 2(2) . . . . ?
C21 C26 O7 Cd2 166.6(10) . . . . ?
C21 C22 C23 C24 -47(2) . . . . ?
C21 C22 C23 C25 -176.7(18) . . . . ?
N3 C34 C35 C39 -5.9(15) . . . . ?
N3 C34 C35 C36 174.1(11) . . . . ?
C66 C67 C68 C69 1.4(19) . . . . ?
C66 C67 C68 C70 177.4(13) . . . . ?
C47 N4 C46 C38 172.8(11) . . . . ?
C47 N4 C46 O13 -5.1(17) . . . . ?
C47 C48 C49 C51 167(2) . . . . ?
C47 C48 C49 C50 -74(3) . . . . ?
C52 C47 C48 C49 -179.0(18) . . . . ?
C7 C15 C16 C17 173.7(11) . . . . ?
C7 N1 C2 C1 73.8(16) . . . . ?
C7 N1 C2 C3 -55.2(17) . . . . ?
C7 N1 C8 C9 9.8(18) . . . . ?
C7 N1 C8 O4 -173.0(13) . . . . ?
C42 C41 C33 N3 -176.0(10) . . . . ?
C42 C41 C33 O11 6.3(17) . . . . ?
C16 C15 C7 N1 -170.9(12) . . . . ?
C16 C15 C7 O3 7.5(18) . . . . ?
C41 C39 C35 C34 -0.4(16) . . . . ?
C41 C39 C35 C36 179.6(11) . . . . ?
C41 C42 C43 C44 -1.8(18) . . . . ?
C43 C44 C45 N4 174.7(11) . . . . ?
C43 C44 C45 O14 -3.7(18) . . . . ?
C43 C42 C41 C39 -0.9(17) . . . . ?
C43 C42 C41 C33 178.1(10) . . . . ?
C46 C38 C37 C36 178.3(12) . . . . ?
C46 N4 C47 C52 68.5(14) . . . . ?
C46 N4 C47 C48 -61.3(16) . . . . ?
C37 C38 C46 N4 -172.7(12) . . . . ?
C37 C38 C46 O13 5(2) . . . . ?
C30 C29 C28 C27 179.7(12) . . . . ?
C30 C29 C28 N3 -51.3(16) . . . . ?
C9 C14 C15 C7 3.1(17) . . . . ?
C9 C14 C15 C16 -178.2(12) . . . . ?
C11 C12 C20 O5 11.5(17) . . . . ?
C11 C12 C20 N2 -166.2(11) . . . . ?
C71 C73 C74 C75 179.2(12) . . . . ?
C2 N1 C7 C15 170.0(11) . . . . ?
C2 N1 C7 O3 -8.4(18) . . . . ?
C2 N1 C8 C9 -174.8(11) . . . . ?
C2 N1 C8 O4 2(2) . . . . ?
C2 C3 C4 C5 -62(3) . . . . ?
C2 C3 C4 C6 -177(2) . . . . ?
C48 C47 C52 O15 -29.9(18) . . . . ?
C48 C47 C52 O16 153.3(12) . . . . ?
O14 C45 N4 C47 5.3(18) . . . . ?
O14 C45 N4 C46 -167.3(11) . . . . ?
C28 N3 C33 C41 174.3(9) . . . . ?
C28 N3 C33 O11 -7.9(14) . . . . ?
C28 N3 C34 O12 4.1(16) . . . . ?
C28 N3 C34 C35 -172.9(9) . . . . ?
O12 C34 C35 C39 177.1(11) . . . . ?
O12 C34 C35 C36 -2.8(18) . . . . ?
C33 N3 C28 C27 65.5(12) . . . . ?
C33 N3 C28 C29 -66.3(12) . . . . ?
C33 N3 C34 O12 -171.5(10) . . . . ?
C33 N3 C34 C35 11.5(15) . . . . ?
C34 N3 C28 C27 -110.5(11) . . . . ?
C34 N3 C28 C29 117.8(12) . . . . ?
C34 N3 C33 C41 -10.0(15) . . . . ?
C34 N3 C33 O11 167.8(10) . . . . ?
C34 C35 C36 C37 -178.2(11) . . . . ?
C8 N1 C7 C15 -14.6(18) . . . . ?
C8 N1 C7 O3 167.0(12) . . . . ?
C8 N1 C2 C1 -102.0(14) . . . . ?
C8 N1 C2 C3 129.0(16) . . . . ?
C8 C9 C10 C11 -176.8(11) . . . . ?
C35 C39 C41 C42 -179.2(11) . . . . ?
C35 C39 C41 C33 1.8(16) . . . . ?
C10 C9 C8 N1 179.4(11) . . . . ?
C10 C9 C8 O4 2(2) . . . . ?
C32 C30 C29 C28 177.6(15) . . . . ?
C4 C3 C2 C1 -170.9(19) . . . . ?
C4 C3 C2 N1 -44(3) . . . . ?
C31 C30 C29 C28 -62(2) . . . . ?
O19 C77 N9 C78 172(6) . . . . ?
O19 C77 N9 C79 0(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.528
_oxdiff_exptl_absorpt_empirical_full_min 0.785
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1828741'
_audit_update_record             
;
2018-03-10 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_audit_creation_date             2017-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H34 Cd N4 O9)'
_chemical_formula_sum            'C72 H68 Cd2 N8 O18'
_chemical_formula_weight         1558.14
_chemical_absolute_configuration syn
_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 0.0030 0.0020 '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 -0.8050 1.2290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 '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           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   17.463(4)
_cell_length_b                   30.555(6)
_cell_length_c                   30.775(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16421(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    176547
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.375
_cell_measurement_theta_min      1.323
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6368
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            176547
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         1.323
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11910
_reflns_number_total             16752
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 4326 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500  0.000 -0.004      1452       355 ' '
   2  0.000 -0.042  0.250       336        84 ' '
   3  1.000  0.042  0.750       336        84 ' '
   4  0.500  0.157  0.750        10         1 ' '
   5  0.000  0.500  0.677      1436       354 ' '
   6  0.000  0.347  0.250        13         1 ' '
   7  0.500  0.458  0.250       333        84 ' '
   8  0.500  0.542  0.750       336        84 ' '
   9  0.000  0.657  0.750        10         1 ' '
  10  0.500  0.842  0.250        10         1 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           SQUEEZE shows total voids containing 262 electrons per formula unit, which may contain 5 water and 2 DMF molecules which could not be modelled in the structure. 
;
_refine_ls_abs_structure_Flack   0.062(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         16752
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0865
_refine_ls_restrained_S_all      1.034
_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)+(0.1735P)²+14.0349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2682
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N8-C73
 1.39 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C66-C65 = C67-C68 = C70-C71 = C72-C71
 1.39 with sigma of 0.02
 C18-C17
 1.5 with sigma of 0.02
 C15-C14
 1.5 with sigma of 0.02
 O19-H19D = O19-H19E
 0.82 with sigma of 0.02
 O18-H18A = O18-H18B
 0.82 with sigma of 0.001
 C43-C41 = C42-C41 = C40-C39 = C53-C52 = C54-C53 = C56-C54 = C4-C3
 1.5 with sigma of 0.02
 C18-C18_$1
 3.6 with sigma of 0.04
 H19D-H19E
 1.38 with sigma of 0.04
 H19E-Cd2
 2.8 with sigma of 0.04
 C3-C5
 2.5 with sigma of 0.04
 H19E_$2-H19E
 2.1 with sigma of 0.04
 H18A-H18B
 1.38 with sigma of 0.04
 C56-C55
 2.5 with sigma of 0.04
 Cd2-H19D \\sim Cd2-H19E
 with sigma of 0.02
 H35_$3-H56A \\sim H56C-H35_$3
 with sigma of 0.02
3. Rigid bond restraints
 N8, C69, C70, C71, C72, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C4, C5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C40, C41, C42, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3, C27, C28, C29, C30, C31
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C53, C54, C55, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C65) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(N32) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.1
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
5. Rigid body (RIGU) restrains
 C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C15(H15), C17(H17), C39(H39), C41(H41), C52(H52), C54(H54)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C16(H16A,H16B), C40(H40A,H40B), C53(H53A,H53B)
6.c Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C18(H18C,H18D,H18E), C19(H19A,H19B,H19C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C55(H55A,H55B,H55C)
6.d Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C29(H29), C30(H30), C9(H9), C13(H13), C22(H22), C26(H26),
 C34(H34), C35(H35), C36(H36), C37(H37), C46(H46), C50(H50), C59(H59), C63(H63),
  C64(H64), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71), C72(H72), C73(H73)
6.e Fitted hexagon refined as free rotating group:
 N3(C27,C28,C29,C30,C31), N32(C33,C34,C35,C36,C37)
6.f Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C)
;
_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
Cd1 Cd 0.63581(11) 0.35151(4) 0.34758(7) 0.1650(8) Uani 1 1 d . . . . .
O1 O 0.5514(6) 0.3762(4) 0.3972(4) 0.126(4) Uani 1 1 d . . . . .
O2 O 0.4915(9) 0.3329(5) 0.3509(6) 0.185(8) Uani 1 1 d . . . . .
O3 O 0.4155(6) 0.3625(3) 0.4969(3) 0.111(3) Uani 1 1 d . . . . .
O4 O 0.4246(7) 0.4452(3) 0.3763(3) 0.112(3) Uani 1 1 d . . . . .
O5 O 0.7190(6) 0.4001(4) 0.3740(5) 0.134(4) Uani 1 1 d . . . . .
O6 O 0.7853(8) 0.3563(4) 0.3296(5) 0.149(5) Uani 1 1 d . . . . .
O7 O 0.8400(8) 0.3768(3) 0.4415(6) 0.152(5) Uani 1 1 d . . . . .
O8 O 0.8425(8) 0.5060(4) 0.3644(5) 0.148(5) Uani 1 1 d . . . . .
O18 O 0.6145(11) 0.3958(7) 0.2908(6) 0.204(9) Uani 1 1 d D . . . .
H18A H 0.648(3) 0.4146(19) 0.294(10) 0.306 Uiso 1 1 d DR . . . .
H18B H 0.572(2) 0.407(2) 0.290(14) 0.306 Uiso 1 1 d DR . . . .
N1 N 0.4198(5) 0.4036(3) 0.4358(3) 0.0767(19) Uani 1 1 d . . . . .
N2 N 0.8455(8) 0.4415(4) 0.4022(5) 0.124(4) Uani 1 1 d . . . . .
N3 N 0.6733(14) 0.2927(5) 0.3817(7) 0.253(13) Uani 1 1 d . U . . .
C27 C 0.6873(17) 0.2946(4) 0.4261(7) 0.27(2) Uani 1 1 d G U . . .
H27 H 0.682637 0.321603 0.441097 0.324 Uiso 1 1 calc R . . . .
C28 C 0.7083(19) 0.2569(6) 0.4485(7) 0.32(3) Uani 1 1 d G U . . .
H28 H 0.717879 0.258254 0.478852 0.385 Uiso 1 1 calc R . . . .
C29 C 0.7151(18) 0.2174(4) 0.4265(9) 0.278(17) Uani 1 1 d G U . . .
H29 H 0.729436 0.191684 0.441837 0.333 Uiso 1 1 calc R . . . .
C30 C 0.7011(14) 0.2155(4) 0.3821(9) 0.268(14) Uani 1 1 d G U . . .
H30 H 0.705749 0.188464 0.367068 0.322 Uiso 1 1 calc R . . . .
C31 C 0.6801(11) 0.2531(6) 0.3597(7) 0.177(6) Uani 1 1 d G U . . .
C1 C 0.4884(9) 0.3592(5) 0.3807(6) 0.117(5) Uani 1 1 d D . . . .
C2 C 0.4172(7) 0.3634(4) 0.4086(4) 0.093(3) Uani 1 1 d D . . . .
H2 H 0.417666 0.338003 0.429069 0.111 Uiso 1 1 calc R . . . .
C3 C 0.3468(12) 0.3596(6) 0.3830(6) 0.138(4) Uani 1 1 d D U . . .
H3A H 0.357523 0.368807 0.352765 0.166 Uiso 1 1 calc R . . . .
H3B H 0.307971 0.379813 0.395072 0.166 Uiso 1 1 calc R . . . .
C4 C 0.3143(19) 0.3140(10) 0.3824(7) 0.222(11) Uani 1 1 d D U . . .
H4 H 0.355521 0.292102 0.376440 0.267 Uiso 1 1 calc R . . . .
C5 C 0.2441(16) 0.3051(10) 0.3538(10) 0.189(7) Uani 1 1 d D U . . .
H5A H 0.258006 0.308907 0.323209 0.283 Uiso 1 1 calc R . . . .
H5B H 0.226350 0.275073 0.358608 0.283 Uiso 1 1 calc R . . . .
H5C H 0.203167 0.325667 0.361405 0.283 Uiso 1 1 calc R . . . .
C6 C 0.2811(18) 0.3066(13) 0.4250(9) 0.223(14) Uani 1 1 d . U . . .
H6A H 0.259023 0.277174 0.426232 0.335 Uiso 1 1 calc R . . . .
H6B H 0.320911 0.309460 0.447288 0.335 Uiso 1 1 calc R . . . .
H6C H 0.240794 0.328333 0.430370 0.335 Uiso 1 1 calc R . . . .
C7 C 0.4189(7) 0.4001(4) 0.4814(4) 0.083(3) Uani 1 1 d . . . . .
C8 C 0.4246(7) 0.4451(4) 0.4146(3) 0.082(3) Uani 1 1 d . . . . .
C9 C 0.4220(8) 0.5245(4) 0.4221(4) 0.089(3) Uani 1 1 d . . . . .
H9 H 0.422963 0.526670 0.391271 0.107 Uiso 1 1 calc R . . . .
C10 C 0.4235(5) 0.4845(3) 0.4413(3) 0.069(2) Uani 1 1 d . . . . .
C11 C 0.4236(5) 0.4810(3) 0.4872(3) 0.0651(18) Uani 1 1 d . . . . .
C12 C 0.4213(5) 0.4392(3) 0.5073(3) 0.072(2) Uani 1 1 d . . . . .
C13 C 0.4189(8) 0.4366(3) 0.5522(4) 0.090(3) Uani 1 1 d . . . . .
H13 H 0.415301 0.408885 0.566018 0.109 Uiso 1 1 calc R . . . .
C14 C 0.7857(9) 0.3879(5) 0.3563(7) 0.132(6) Uani 1 1 d D . . . .
C15 C 0.8538(10) 0.4148(5) 0.3625(7) 0.133(6) Uani 1 1 d D U . . .
H15 H 0.855074 0.435824 0.337693 0.159 Uiso 1 1 calc R . . . .
C16 C 0.9254(11) 0.3878(8) 0.3591(8) 0.153(7) Uani 1 1 d . U . . .
H16A H 0.919525 0.366229 0.335336 0.184 Uiso 1 1 calc R . . . .
H16B H 0.933438 0.371597 0.386516 0.184 Uiso 1 1 calc R . . . .
C17 C 0.9967(16) 0.4174(11) 0.3498(13) 0.25(2) Uani 1 1 d D U . . .
H17 H 1.002048 0.438663 0.374304 0.302 Uiso 1 1 calc R . . . .
C18 C 1.014(3) 0.4412(15) 0.3081(8) 0.44(5) Uani 1 1 d D U . . .
H18C H 1.062283 0.457307 0.311128 0.657 Uiso 1 1 calc R . . . .
H18D H 1.018578 0.420034 0.284303 0.657 Uiso 1 1 calc R . . . .
H18E H 0.972528 0.461817 0.301633 0.657 Uiso 1 1 calc R . . . .
C19 C 1.0678(16) 0.3862(12) 0.3504(16) 0.252(19) Uani 1 1 d . U . . .
H19A H 1.065720 0.367631 0.376337 0.379 Uiso 1 1 calc R . . . .
H19B H 1.067333 0.367762 0.324344 0.379 Uiso 1 1 calc R . . . .
H19C H 1.114859 0.403669 0.350913 0.379 Uiso 1 1 calc R . . . .
C20 C 0.8380(8) 0.4176(5) 0.4420(8) 0.124(5) Uani 1 1 d . . . . .
C21 C 0.8372(10) 0.4867(5) 0.3995(9) 0.134(6) Uani 1 1 d . . . . .
C22 C 0.8362(10) 0.5558(5) 0.4420(7) 0.120(5) Uani 1 1 d . . . . .
H22 H 0.839214 0.571201 0.415242 0.144 Uiso 1 1 calc R . . . .
C23 C 0.8358(7) 0.5121(4) 0.4398(7) 0.118(5) Uani 1 1 d . . . . .
C24 C 0.8313(5) 0.4875(4) 0.4800(6) 0.106(5) Uani 1 1 d . . . . .
C25 C 0.8335(7) 0.4419(4) 0.4831(7) 0.114(5) Uani 1 1 d . . . . .
C26 C 0.8326(7) 0.4195(5) 0.5212(7) 0.118(6) Uani 1 1 d . . . . .
H26 H 0.829561 0.388477 0.522192 0.141 Uiso 1 1 calc R . . . .
N32 N 0.6324(11) 0.2958(4) 0.2972(6) 0.213(12) Uani 1 1 d . U . . .
C33 C 0.6632(12) 0.2567(5) 0.3122(5) 0.193(12) Uani 1 1 d G U . . .
C34 C 0.6678(15) 0.2207(4) 0.2847(7) 0.213(14) Uani 1 1 d G U . . .
H34 H 0.688872 0.193956 0.294918 0.256 Uiso 1 1 calc R . . . .
C35 C 0.6418(18) 0.2239(6) 0.2421(6) 0.33(3) Uani 1 1 d G U . . .
H35 H 0.644979 0.199337 0.223277 0.392 Uiso 1 1 calc DR . . . .
C36 C 0.6110(17) 0.2630(8) 0.2271(6) 0.30(2) Uani 1 1 d G U . . .
H36 H 0.593189 0.265229 0.198023 0.363 Uiso 1 1 calc R . . . .
C37 C 0.6063(13) 0.2990(6) 0.2547(7) 0.233(17) Uani 1 1 d G U . . .
H37 H 0.585292 0.325741 0.244410 0.279 Uiso 1 1 calc R . . . .
Cd2 Cd 0.41848(6) 0.36338(3) 0.66904(3) 0.0893(3) Uani 1 1 d D . . . .
O10 O 0.2711(7) 0.3696(4) 0.6785(4) 0.122(3) Uani 1 1 d . . . . .
O11 O 0.3385(5) 0.4132(4) 0.6397(3) 0.106(3) Uani 1 1 d . . . . .
O12 O 0.2176(6) 0.3851(3) 0.5744(4) 0.108(3) Uani 1 1 d . . . . .
O13 O 0.2143(7) 0.5212(4) 0.6340(4) 0.127(4) Uani 1 1 d . . . . .
O14 O 0.5067(5) 0.3908(4) 0.6189(3) 0.115(3) Uani 1 1 d . . . . .
O15 O 0.5621(7) 0.3658(5) 0.6785(4) 0.145(5) Uani 1 1 d . . . . .
O16 O 0.6130(7) 0.4764(3) 0.6336(3) 0.116(3) Uani 1 1 d . . . . .
O17 O 0.6465(7) 0.3684(3) 0.5359(4) 0.120(3) Uani 1 1 d . . . . .
O19 O 0.4256(11) 0.4064(5) 0.7305(5) 0.175(7) Uani 1 1 d D . . . .
H19D H 0.448(11) 0.430(3) 0.727(2) 0.262 Uiso 1 1 d DR . . . .
H19E H 0.4405(16) 0.394(2) 0.7528(12) 0.262 Uiso 1 1 d DR . . . .
N5 N 0.2140(5) 0.4515(4) 0.6045(4) 0.093(3) Uani 1 1 d . . . . .
N6 N 0.6373(5) 0.4237(3) 0.5851(3) 0.079(2) Uani 1 1 d . . . . .
N7 N 0.4026(14) 0.3036(4) 0.6229(3) 0.166(9) Uani 1 1 d . . . . .
N8 N 0.4043(6) 0.2996(3) 0.7085(3) 0.085(2) Uani 1 1 d D U . . .
C38 C 0.2761(7) 0.4019(7) 0.6553(7) 0.132(7) Uani 1 1 d . U . . .
C39 C 0.2055(7) 0.4305(6) 0.6480(5) 0.119(5) Uani 1 1 d D . . . .
H39 H 0.208596 0.454620 0.669864 0.143 Uiso 1 1 calc R . . . .
C40 C 0.1305(10) 0.4089(8) 0.6548(6) 0.151(6) Uani 1 1 d D U . . .
H40A H 0.133154 0.389606 0.680565 0.181 Uiso 1 1 calc R . . . .
H40B H 0.117789 0.390693 0.629199 0.181 Uiso 1 1 calc R . . . .
C41 C 0.0677(8) 0.4440(12) 0.6616(11) 0.247(12) Uani 1 1 d D U . . .
H41 H 0.070198 0.467886 0.639454 0.297 Uiso 1 1 calc R . . . .
C42 C -0.0061(14) 0.4187(12) 0.6593(12) 0.233(12) Uani 1 1 d D U . . .
H42A H -0.012928 0.407102 0.629885 0.349 Uiso 1 1 calc R . . . .
H42B H -0.004395 0.394419 0.680106 0.349 Uiso 1 1 calc R . . . .
H42C H -0.048922 0.438094 0.666492 0.349 Uiso 1 1 calc R . . . .
C43 C 0.0750(15) 0.4610(14) 0.7078(13) 0.260(15) Uani 1 1 d D U . . .
H43A H 0.122636 0.477754 0.710554 0.390 Uiso 1 1 calc R . . . .
H43B H 0.031334 0.479980 0.714436 0.390 Uiso 1 1 calc R . . . .
H43C H 0.075861 0.436305 0.728050 0.390 Uiso 1 1 calc R . . . .
C44 C 0.2167(6) 0.4234(5) 0.5680(5) 0.094(3) Uani 1 1 d . . . . .
C45 C 0.2161(7) 0.4970(5) 0.6014(4) 0.097(3) Uani 1 1 d . . . . .
C46 C 0.2214(8) 0.5628(4) 0.5531(5) 0.094(3) Uani 1 1 d . . . . .
H46 H 0.223104 0.581288 0.577851 0.113 Uiso 1 1 calc R . . . .
C47 C 0.2208(5) 0.5180(4) 0.5575(5) 0.090(3) Uani 1 1 d . . . . .
C48 C 0.2214(5) 0.4906(4) 0.5206(4) 0.077(2) Uani 1 1 d . . . . .
C49 C 0.2224(6) 0.4446(4) 0.5239(4) 0.083(3) Uani 1 1 d . . . . .
C50 C 0.2196(7) 0.4198(4) 0.4885(5) 0.095(3) Uani 1 1 d . . . . .
H50 H 0.216116 0.388914 0.491781 0.114 Uiso 1 1 calc R . . . .
C51 C 0.5650(7) 0.3832(5) 0.6418(5) 0.107(4) Uani 1 1 d . . . . .
C52 C 0.6406(7) 0.3913(4) 0.6219(4) 0.095(3) Uani 1 1 d D . . . .
H52 H 0.657520 0.362885 0.609024 0.113 Uiso 1 1 calc R . . . .
C53 C 0.7016(9) 0.4043(6) 0.6550(7) 0.145(7) Uani 1 1 d D U . . .
H53A H 0.736962 0.425410 0.641117 0.174 Uiso 1 1 calc R . . . .
H53B H 0.676200 0.419599 0.679433 0.174 Uiso 1 1 calc R . . . .
C54 C 0.7483(10) 0.3672(9) 0.6733(7) 0.200(11) Uani 1 1 d D U . . .
H54 H 0.712968 0.344705 0.685723 0.239 Uiso 1 1 calc R . . . .
C55 C 0.8009(19) 0.3450(10) 0.6378(9) 0.204(10) Uani 1 1 d D U . . .
H55A H 0.830103 0.321166 0.651132 0.307 Uiso 1 1 calc R . . . .
H55B H 0.768874 0.333352 0.614382 0.307 Uiso 1 1 calc R . . . .
H55C H 0.836320 0.366846 0.625939 0.307 Uiso 1 1 calc R . . . .
C56 C 0.8015(15) 0.3841(11) 0.7094(9) 0.250(18) Uani 1 1 d D U . . .
H56A H 0.788639 0.369682 0.736890 0.375 Uiso 1 1 calc DGR . . . .
H56B H 0.794955 0.415843 0.712583 0.375 Uiso 1 1 calc GR . . . .
H56C H 0.854802 0.377694 0.701800 0.375 Uiso 1 1 calc DGR . . . .
C57 C 0.6391(7) 0.4086(4) 0.5447(6) 0.099(4) Uani 1 1 d . . . . .
C58 C 0.6251(8) 0.4652(4) 0.5961(4) 0.090(3) Uani 1 1 d . . . . .
C59 C 0.6258(9) 0.5430(4) 0.5691(5) 0.104(4) Uani 1 1 d . . . . .
H59 H 0.621947 0.553211 0.598176 0.124 Uiso 1 1 calc R . . . .
C60 C 0.6275(7) 0.4988(4) 0.5597(4) 0.085(3) Uani 1 1 d . . . . .
C61 C 0.6299(5) 0.4846(3) 0.5169(4) 0.079(3) Uani 1 1 d . . . . .
C62 C 0.6325(6) 0.4397(4) 0.5082(4) 0.083(3) Uani 1 1 d . . . . .
C63 C 0.6302(8) 0.4276(5) 0.4662(5) 0.107(4) Uani 1 1 d . . . . .
H63 H 0.631459 0.397194 0.459863 0.128 Uiso 1 1 calc R . . . .
C64 C 0.396(3) 0.3062(8) 0.5797(6) 0.26(2) Uani 1 1 d . . . . .
H64 H 0.394371 0.334669 0.567316 0.313 Uiso 1 1 calc R . . . .
C65 C 0.391(3) 0.2713(6) 0.5517(6) 0.231(19) Uani 1 1 d D U . . .
H65 H 0.401815 0.273892 0.521485 0.277 Uiso 1 1 calc R . . . .
C66 C 0.370(3) 0.2322(7) 0.5705(6) 0.25(2) Uani 1 1 d D . . . .
H66 H 0.354499 0.208649 0.552572 0.300 Uiso 1 1 calc R . . . .
C67 C 0.3723(15) 0.2265(5) 0.6157(4) 0.144(8) Uani 1 1 d D . . . .
H67 H 0.365256 0.198641 0.628787 0.173 Uiso 1 1 calc R . . . .
C68 C 0.3849(12) 0.2638(4) 0.6400(4) 0.120(6) Uani 1 1 d D . . . .
C69 C 0.3889(8) 0.2626(4) 0.6877(4) 0.091(3) Uani 1 1 d . U . . .
C70 C 0.3709(11) 0.2256(4) 0.7094(4) 0.114(5) Uani 1 1 d D U . . .
H70 H 0.358389 0.199841 0.693657 0.137 Uiso 1 1 calc R . . . .
C71 C 0.3704(16) 0.2247(6) 0.7548(5) 0.157(9) Uani 1 1 d D U . . .
H71 H 0.355767 0.198826 0.769741 0.189 Uiso 1 1 calc R . . . .
C72 C 0.3904(12) 0.2600(6) 0.7769(4) 0.135(6) Uani 1 1 d D U . . .
H72 H 0.395398 0.259527 0.807640 0.161 Uiso 1 1 calc R . . . .
C73 C 0.4045(14) 0.2997(6) 0.7521(4) 0.142(7) Uani 1 1 d D U . . .
H73 H 0.413967 0.326320 0.767038 0.170 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.254(10) . ?
Cd1 O2 2.585(15) . ?
Cd1 O5 2.230(13) . ?
Cd1 O18 2.24(2) . ?
Cd1 N3 2.182(14) . ?
Cd1 N32 2.303(12) . ?
O1 C1 1.32(2) . ?
O2 C1 1.22(2) . ?
O3 C7 1.247(13) . ?
O4 C8 1.177(13) . ?
O5 C14 1.339(18) . ?
O6 C14 1.27(2) . ?
O7 C20 1.248(18) . ?
O8 C21 1.23(3) . ?
N1 C2 1.489(14) . ?
N1 C7 1.407(14) . ?
N1 C8 1.428(13) . ?
N2 C15 1.48(2) . ?
N2 C20 1.43(3) . ?
N2 C21 1.39(2) . ?
N3 C27 1.3900 . ?
N3 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C33 1.49(3) . ?
C1 C2 1.517(16) . ?
C2 C3 1.46(2) . ?
C3 C4 1.50(2) . ?
C4 C5 1.53(4) . ?
C4 C6 1.45(3) . ?
C7 C12 1.435(16) . ?
C8 C10 1.458(15) . ?
C9 C10 1.359(13) . ?
C9 C13 1.427(17) 3_566 ?
C10 C11 1.419(13) . ?
C11 C11 1.40(2) 3_566 ?
C11 C12 1.419(12) . ?
C12 C13 1.387(15) . ?
C14 C15 1.46(2) . ?
C15 C16 1.50(2) . ?
C16 C17 1.56(4) . ?
C17 C18 1.51(2) . ?
C17 C19 1.57(4) . ?
C20 C25 1.47(3) . ?
C21 C23 1.46(3) . ?
C22 C23 1.34(2) . ?
C22 C26 1.36(3) 3_566 ?
C23 C24 1.45(3) . ?
C24 C24 1.45(3) 3_566 ?
C24 C25 1.399(17) . ?
C25 C26 1.36(2) . ?
N32 C33 1.3900 . ?
N32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
Cd2 O10 2.597(11) . ?
Cd2 O11 2.255(10) . ?
Cd2 O14 2.335(9) . ?
Cd2 O15 2.526(12) . ?
Cd2 O19 2.308(12) . ?
Cd2 N7 2.331(10) . ?
Cd2 N8 2.310(9) . ?
Cd2 C51 2.760(14) . ?
O10 C38 1.22(3) . ?
O11 C38 1.241(17) . ?
O12 C44 1.189(17) . ?
O13 C45 1.245(17) . ?
O14 C51 1.257(15) . ?
O15 C51 1.250(17) . ?
O16 C58 1.223(17) . ?
O17 C57 1.264(16) . ?
N5 C39 1.49(2) . ?
N5 C44 1.414(18) . ?
N5 C45 1.39(2) . ?
N6 C52 1.504(14) . ?
N6 C57 1.327(18) . ?
N6 C58 1.329(16) . ?
N7 C64 1.34(2) . ?
N7 C68 1.360(16) . ?
N8 C69 1.325(15) . ?
N8 C73 1.341(15) . ?
C38 C39 1.53(2) . ?
C39 C40 1.481(19) . ?
C40 C41 1.55(4) . ?
C41 C42 1.50(2) . ?
C41 C43 1.52(2) . ?
C44 C49 1.51(2) . ?
C45 C47 1.50(2) . ?
C46 C47 1.376(19) . ?
C46 C50 1.39(2) 3_566 ?
C47 C48 1.412(16) . ?
C48 C48 1.39(2) 3_566 ?
C48 C49 1.408(17) . ?
C49 C50 1.328(17) . ?
C51 C52 1.48(2) . ?
C52 C53 1.527(18) . ?
C53 C54 1.50(2) . ?
C54 C55 1.58(4) . ?
C54 C56 1.54(2) . ?
C57 C62 1.474(18) . ?
C58 C60 1.521(17) . ?
C59 C60 1.381(18) . ?
C59 C63 1.41(2) 3_566 ?
C60 C61 1.388(18) . ?
C61 C61 1.40(2) 3_566 ?
C61 C62 1.399(17) . ?
C62 C63 1.35(2) . ?
C64 C65 1.37(3) . ?
C65 C66 1.38(2) . ?
C66 C67 1.40(3) . ?
C67 C68 1.380(16) . ?
C68 C69 1.473(17) . ?
C69 C70 1.351(17) . ?
C70 C71 1.396(18) . ?
C71 C72 1.323(19) . ?
C72 C73 1.45(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O2 53.8(4) . . ?
O1 Cd1 N32 133.4(5) . . ?
O5 Cd1 O1 87.5(4) . . ?
O5 Cd1 O2 140.0(3) . . ?
O5 Cd1 O18 89.4(7) . . ?
O5 Cd1 N32 139.0(5) . . ?
O18 Cd1 O1 102.5(6) . . ?
O18 Cd1 O2 90.1(7) . . ?
O18 Cd1 N32 85.3(7) . . ?
N3 Cd1 O1 98.4(6) . . ?
N3 Cd1 O2 95.3(8) . . ?
N3 Cd1 O5 100.2(8) . . ?
N3 Cd1 O18 157.3(7) . . ?
N3 Cd1 N32 73.9(8) . . ?
N32 Cd1 O2 80.7(5) . . ?
C1 O1 Cd1 98.7(10) . . ?
C1 O2 Cd1 85.9(11) . . ?
C14 O5 Cd1 103.5(10) . . ?
C7 N1 C2 119.9(9) . . ?
C7 N1 C8 121.6(9) . . ?
C8 N1 C2 118.4(9) . . ?
C20 N2 C15 115.8(13) . . ?
C21 N2 C15 120.6(17) . . ?
C21 N2 C20 123.3(17) . . ?
C27 N3 Cd1 119.4(11) . . ?
C27 N3 C31 120.0 . . ?
C31 N3 Cd1 120.5(11) . . ?
N3 C27 C28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C31 C30 C29 120.0 . . ?
N3 C31 C33 113.3(14) . . ?
C30 C31 N3 120.0 . . ?
C30 C31 C33 126.7(14) . . ?
O1 C1 C2 115.5(15) . . ?
O2 C1 O1 120.9(13) . . ?
O2 C1 C2 121.2(15) . . ?
N1 C2 C1 111.4(11) . . ?
C3 C2 N1 113.2(10) . . ?
C3 C2 C1 112.2(13) . . ?
C2 C3 C4 113.4(18) . . ?
C3 C4 C5 118(3) . . ?
C6 C4 C3 107(2) . . ?
C6 C4 C5 100(2) . . ?
O3 C7 N1 116.9(10) . . ?
O3 C7 C12 123.7(10) . . ?
N1 C7 C12 119.3(9) . . ?
O4 C8 N1 117.4(10) . . ?
O4 C8 C10 124.2(10) . . ?
N1 C8 C10 118.3(9) . . ?
C10 C9 C13 120.5(10) . 3_566 ?
C9 C10 C8 119.9(9) . . ?
C9 C10 C11 120.2(10) . . ?
C11 C10 C8 119.9(8) . . ?
C10 C11 C12 120.1(9) . . ?
C11 C11 C10 119.6(10) 3_566 . ?
C11 C11 C12 120.2(10) 3_566 . ?
C11 C12 C7 120.5(9) . . ?
C13 C12 C7 120.4(8) . . ?
C13 C12 C11 119.0(9) . . ?
C12 C13 C9 120.4(8) . 3_566 ?
O5 C14 C15 120.0(15) . . ?
O6 C14 O5 118.0(16) . . ?
O6 C14 C15 121.3(14) . . ?
N2 C15 C16 116.3(18) . . ?
C14 C15 N2 109.9(13) . . ?
C14 C15 C16 111.2(15) . . ?
C15 C16 C17 111.1(18) . . ?
C16 C17 C19 106(2) . . ?
C18 C17 C16 127(4) . . ?
C18 C17 C19 98(3) . . ?
O7 C20 N2 119.7(19) . . ?
O7 C20 C25 121.2(19) . . ?
N2 C20 C25 118.9(13) . . ?
O8 C21 N2 121(2) . . ?
O8 C21 C23 119.5(14) . . ?
N2 C21 C23 118(2) . . ?
C23 C22 C26 126.5(18) . 3_566 ?
C22 C23 C21 124.8(19) . . ?
C22 C23 C24 118.3(19) . . ?
C24 C23 C21 116.9(13) . . ?
C24 C24 C23 116.9(13) 3_566 . ?
C25 C24 C23 124.9(17) . . ?
C25 C24 C24 118.0(18) . 3_566 ?
C24 C25 C20 116.7(16) . . ?
C26 C25 C20 119.4(13) . . ?
C26 C25 C24 124.0(19) . . ?
C25 C26 C22 116.1(13) . 3_566 ?
C33 N32 Cd1 113.7(10) . . ?
C33 N32 C37 120.0 . . ?
C37 N32 Cd1 126.2(10) . . ?
N32 C33 C31 117.6(13) . . ?
N32 C33 C34 120.0 . . ?
C34 C33 C31 121.8(13) . . ?
C35 C34 C33 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 N32 120.0 . . ?
O10 Cd2 C51 159.5(3) . . ?
O11 Cd2 O10 51.9(3) . . ?
O11 Cd2 O14 84.4(3) . . ?
O11 Cd2 O15 129.9(4) . . ?
O11 Cd2 O19 88.7(4) . . ?
O11 Cd2 N7 102.2(5) . . ?
O11 Cd2 N8 135.6(4) . . ?
O11 Cd2 C51 107.7(4) . . ?
O14 Cd2 O10 134.6(3) . . ?
O14 Cd2 O15 53.8(3) . . ?
O14 Cd2 C51 27.0(3) . . ?
O15 Cd2 O10 165.7(4) . . ?
O15 Cd2 C51 26.9(4) . . ?
O19 Cd2 O10 85.4(6) . . ?
O19 Cd2 O14 107.6(6) . . ?
O19 Cd2 O15 80.5(6) . . ?
O19 Cd2 N7 162.3(5) . . ?
O19 Cd2 N8 93.2(5) . . ?
O19 Cd2 C51 94.3(6) . . ?
N7 Cd2 O10 90.4(7) . . ?
N7 Cd2 O14 87.6(5) . . ?
N7 Cd2 O15 102.2(7) . . ?
N7 Cd2 C51 95.6(7) . . ?
N8 Cd2 O10 84.0(3) . . ?
N8 Cd2 O14 136.1(4) . . ?
N8 Cd2 O15 94.1(3) . . ?
N8 Cd2 N7 69.2(3) . . ?
N8 Cd2 C51 116.4(4) . . ?
C38 O10 Cd2 85.6(9) . . ?
C38 O11 Cd2 101.6(14) . . ?
C51 O14 Cd2 95.7(8) . . ?
C51 O15 Cd2 87.1(8) . . ?
C44 N5 C39 117.1(13) . . ?
C45 N5 C39 119.5(12) . . ?
C45 N5 C44 123.4(12) . . ?
C57 N6 C52 118.5(10) . . ?
C57 N6 C58 124.9(10) . . ?
C58 N6 C52 116.2(11) . . ?
C64 N7 Cd2 124.6(12) . . ?
C64 N7 C68 114.7(13) . . ?
C68 N7 Cd2 119.5(8) . . ?
C69 N8 Cd2 119.2(7) . . ?
C69 N8 C73 119.0(11) . . ?
C73 N8 Cd2 121.5(10) . . ?
O10 C38 O11 120.9(19) . . ?
O10 C38 C39 119.4(13) . . ?
O11 C38 C39 120(2) . . ?
N5 C39 C38 107.3(12) . . ?
C40 C39 N5 113.9(13) . . ?
C40 C39 C38 116.1(17) . . ?
C39 C40 C41 110(2) . . ?
C42 C41 C40 104(3) . . ?
C42 C41 C43 107(2) . . ?
C43 C41 C40 108(2) . . ?
O12 C44 N5 117.8(14) . . ?
O12 C44 C49 124.9(12) . . ?
N5 C44 C49 117.2(12) . . ?
O13 C45 N5 122.5(14) . . ?
O13 C45 C47 118.2(14) . . ?
N5 C45 C47 119.3(11) . . ?
C47 C46 C50 118.3(11) . 3_566 ?
C46 C47 C45 121.1(11) . . ?
C46 C47 C48 120.6(14) . . ?
C48 C47 C45 118.2(12) . . ?
C48 C48 C47 119.2(14) 3_566 . ?
C48 C48 C49 118.6(12) 3_566 . ?
C49 C48 C47 122.3(12) . . ?
C48 C49 C44 119.5(11) . . ?
C50 C49 C44 119.4(12) . . ?
C50 C49 C48 120.7(12) . . ?
C49 C50 C46 122.4(13) . 3_566 ?
O14 C51 Cd2 57.4(7) . . ?
O14 C51 C52 117.5(12) . . ?
O15 C51 Cd2 66.1(8) . . ?
O15 C51 O14 123.4(13) . . ?
O15 C51 C52 118.8(11) . . ?
C52 C51 Cd2 172.8(12) . . ?
N6 C52 C53 111.0(10) . . ?
C51 C52 N6 112.8(9) . . ?
C51 C52 C53 113.1(14) . . ?
C54 C53 C52 115.6(16) . . ?
C53 C54 C55 112.3(18) . . ?
C53 C54 C56 110(2) . . ?
C56 C54 C55 107.0(19) . . ?
O17 C57 N6 122.7(13) . . ?
O17 C57 C62 118.1(14) . . ?
N6 C57 C62 119.2(10) . . ?
O16 C58 N6 122.3(11) . . ?
O16 C58 C60 120.7(12) . . ?
N6 C58 C60 117.0(11) . . ?
C60 C59 C63 117.3(14) . 3_566 ?
C59 C60 C58 120.4(12) . . ?
C59 C60 C61 120.4(11) . . ?
C61 C60 C58 119.2(11) . . ?
C60 C61 C61 119.5(14) . 3_566 ?
C60 C61 C62 119.2(10) . . ?
C62 C61 C61 121.2(15) . 3_566 ?
C61 C62 C57 119.4(12) . . ?
C63 C62 C57 123.9(12) . . ?
C63 C62 C61 116.7(11) . . ?
C62 C63 C59 124.6(14) . 3_566 ?
N7 C64 C65 125.6(19) . . ?
C64 C65 C66 115.1(17) . . ?
C65 C66 C67 121.4(17) . . ?
C68 C67 C66 116.0(14) . . ?
N7 C68 C67 124.4(12) . . ?
N7 C68 C69 113.3(10) . . ?
C67 C68 C69 121.9(11) . . ?
N8 C69 C68 118.1(10) . . ?
N8 C69 C70 121.5(10) . . ?
C70 C69 C68 120.2(11) . . ?
C69 C70 C71 120.8(13) . . ?
C72 C71 C70 119.8(14) . . ?
C71 C72 C73 117.0(13) . . ?
N8 C73 C72 121.6(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
