# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_xstr1389_auto
_database_code_depnum_ccdc_archive 'CCDC 2240137'
_audit_update_record             
;
2023-06-12 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Cd@pyridine
_chemical_formula_moiety         
'0.33(C327 H232.4 Cd14 N41 O78), 1.17(C3 H7 N O), 1.33(C3 H6 O)'
_chemical_formula_sum            'C116.50 H93.63 Cd4.67 N14.83 O28.50'
_chemical_formula_weight         2681.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cd7C130H110N20O30
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.02999(14)
_cell_length_b                   43.3663(3)
_cell_length_c                   33.7009(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.3810(8)
_cell_angle_gamma                90
_cell_volume                     20444.7(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    144181
_cell_measurement_temperature    153(4)
_cell_measurement_theta_max      73.2850
_cell_measurement_theta_min      3.6700
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.312
_exptl_absorpt_coefficient_mu    6.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8091
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            378162
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.719
_diffrn_reflns_theta_min         3.328
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      153(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.20 -13.00   0.30    0.97    --  -42.62 -63.00 168.00  334
  2  ω     15.00  43.50   0.30    0.97    --   42.62  63.00 -54.00   95
  3  ω     77.00 107.00   0.30    3.90    --  106.06  63.00 -54.00  100
  4  ω    115.00 177.10   0.30    3.90    --  106.06  63.00 -54.00  207
  5  ω     91.00 119.50   0.30    3.90    --  106.06 -63.00 168.00   95
  6  ω     37.00  64.00   0.30    3.90    --  106.06 -63.00 168.00   90
  7  ω     -4.00  21.20   0.30    0.97    --   34.00  92.00  57.14   84
  8  ω   -116.00 -14.00   0.30    0.97    --  -42.62 -57.00 -60.00  340
  9  ω    -50.00  28.00   0.30    0.97    --  -42.62  63.00 -54.00  260
 10  ω   -119.00 -11.00   0.30    0.97    --  -42.62 -19.00   0.00  360
 11  ω    -28.00  58.10   0.30    0.97    --   42.62 -63.00 168.00  287
 12  ω      6.00  84.00   0.30    0.97    --   42.62 -99.00  30.00  260
 13  ω     16.00  40.90   0.30    0.97    --   50.00  82.00-173.55   83
 14  ω     16.00  40.90   0.30    0.97    --   50.00  82.00   5.80   83
 15  ω     16.00  41.50   0.30    0.97    --   50.00  82.00  88.83   85
 16  ω     16.00  41.50   0.30    0.97    --   50.00  82.00-114.26   85
 17  ω     16.00  40.90   0.30    0.97    --   50.00  81.00 -41.75   83
 18  ω     16.00  41.50   0.30    0.97    --   50.00  82.00 143.28   85
 19  ω     16.00  41.50   0.30    0.97    --   50.00  82.00  53.39   85
 20  ω     29.00  56.00   0.30    0.97    --   58.00  71.00 174.01   90
 21  ω     90.00 117.00   0.30    0.97    --   58.00  71.00 174.01   90
 22  ω     31.00  58.00   0.30    0.97    --   62.00  71.00 -19.38   90
 23  ω     36.00  64.50   0.30    0.97    --   66.00  69.00-157.46   95
 24  ω     36.00  61.50   0.30    0.97    --   66.00  71.00 -61.55   85
 25  ω     39.00  67.80   0.30    0.97    --   70.00  70.00-103.75   96
 26  ω     39.00  64.80   0.30    0.97    --   70.00  69.00  46.29   86
 27  ω     40.00  67.00   0.30    0.97    --   70.00  70.00  -6.94   90
 28  ω     40.00  65.20   0.30    0.97    --   70.00  69.00  98.98   84
 29  ω     39.00  66.00   0.30    0.97    --   70.00  71.00  72.37   90
 30  ω     43.00  70.00   0.30    0.97    --   74.00  71.00 132.26   90
 31  ω     44.00  71.00   0.30    0.97    --   74.00  67.00 -57.09   90
 32  ω     48.00  73.80   0.30    3.90    --   78.00  67.00 108.89   86
 33  ω     49.00  77.50   0.30    3.90    --   78.00  66.00  16.25   95
 34  ω     47.00  72.80   0.30    3.90    --   78.00  69.00 162.99   86
 35  ω     53.00  78.80   0.30    3.90    --   82.00  62.00  83.70   86
 36  ω     53.00  80.00   0.30    3.90    --   82.00  63.00  -9.99   90
 37  ω     56.00  81.80   0.30    3.90    --   86.00  67.00 -51.08   86
 38  ω     56.00  84.80   0.30    3.90    --   86.00  68.00 105.89   96
 39  ω     55.00 120.10   0.30    3.90    --   86.00  69.00-147.33  217
 40  ω     59.00  86.00   0.30    3.90    --   90.00  69.00 166.40   90
 41  ω     61.00  86.80   0.30    3.90    --   90.00  59.00  56.35   86
 42  ω     65.00 167.00   0.30    3.90    --   94.00  60.00-116.77  340
 43  ω     65.00  95.00   0.30    3.90    --   94.00  60.00 -75.59  100
 44  ω     28.00 107.20   0.30    3.90    --  106.06-105.00 164.31  264
 45  ω     81.00 108.00   0.30    3.90    --  106.06  61.00-120.00   90
 46  ω     33.00 107.10   0.30    3.90    --  106.06 -94.00  30.00  247
 47  ω     45.00 111.00   0.30    3.90    --  106.06-125.00 -90.00  220
 48  ω     26.00 107.00   0.30    3.90    --  106.06 -94.00 -60.00  270
 49  ω     78.00 157.20   0.30    3.90    --  106.06  61.00 -90.00  264
 50  ω     77.00 172.10   0.30    3.90    --  106.06  61.00-180.00  317
 51  ω    117.00 167.10   0.30    3.90    --  106.06  61.00-150.00  167
 52  ω     77.00 110.00   0.30    3.90    --  106.06  61.00-150.00  110
 53  ω     77.00 176.00   0.30    3.90    --  106.06  61.00 132.47  330
 54  ω    120.00 177.00   0.30    3.90    --  106.06  63.00  77.27  190
 55  ω     77.00 118.10   0.30    3.90    --  106.06  63.00  77.27  137
 56  ω     44.00  78.80   0.30    3.90    --  106.06-125.00  30.00  116
 57  ω     76.00 177.10   0.30    3.90    --  106.06  66.00  14.52  337
 58  ω    124.00 168.10   0.30    3.90    --  106.06  61.00 -30.00  147
 59  ω     77.00 130.10   0.30    3.90    --  106.06  61.00 120.00  177
 60  ω     77.00 152.90   0.30    3.90    --  106.06  61.00  60.00  253
 61  ω     77.00 107.00   0.30    3.90    --  106.06  61.00 -30.00  100
 62  ω     77.00 108.80   0.30    3.90    --  106.06  61.00   0.00  106
 63  ω    147.00 177.00   0.30    3.90    --  106.06  61.00-120.00  100
 64  ω     31.00  92.20   0.30    3.90    --  106.06 -77.00  60.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0575320000
_diffrn_orient_matrix_UB_12      -0.0144824000
_diffrn_orient_matrix_UB_13      0.0360822000
_diffrn_orient_matrix_UB_21      -0.0840655000
_diffrn_orient_matrix_UB_22      -0.0218515000
_diffrn_orient_matrix_UB_23      0.0063606000
_diffrn_orient_matrix_UB_31      0.0418358000
_diffrn_orient_matrix_UB_32      -0.0239625000
_diffrn_orient_matrix_UB_33      -0.0275799000
_diffrn_oxdiff_digest_frames     
;
01ba4b8eeab8c6eed3720361902c81287600029ed40
;
_diffrn_oxdiff_digest_hkl        
;
0172a3fb4e9c967efda17b94dfe109d5cb5b6c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                35110
_reflns_number_total             40914
_reflns_odcompleteness_completeness 99.97
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.715
_refine_diff_density_min         -2.093
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2091
_refine_ls_number_reflns         40914
_refine_ls_number_restraints     434
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0788
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1128P)²+128.4166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2264
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H34A,H34B,H34C} of C34A, All N(H) groups
 At 1.5 times of:
  {H16G,H16H,H16I} of C165, {H16J,H16K,H16L} of C166, {H16M,H16N,H16O} of
  C168, {H17A,H17B,H17C} of C170, {H17D,H17E,H17F} of C171, {H16D,H16E,H16F} of
  C163, {H16A,H16B,H16C} of C162, {H17G,H17H,H17I} of C173, {H17M,H17N,H17O} of
  C176
2. Restrained distances
 C168-C169
 1.54 with sigma of 0.02
 C173-C172 = C171-C172
 1.54 with sigma of 0.02
 N23-C163 = N23-C162 = N22-C165 = N22-C166
 1.54 with sigma of 0.002
 N23-C164 = N22-C167
 1.34 with sigma of 0.002
 O41-C167 = O40-C164
 1.23 with sigma of 0.002
 O43-C172 = O44-C175 = O42-C169
 1.23 with sigma of 0.002
 C172-C171 = C173-C172 = C170-C169 = C169-C168 = C175-C174 = C176-C175
 1.54 with sigma of 0.002
 N22-C166 = N22-C165 = N23-C163 = N23-C162
 1.45 with sigma of 0.002
 C170-C169 \\sim C168-C169
 with sigma of 0.02
 C173-C172 \\sim C171-C172
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N11 \\sim C92 \\sim C93 \\sim C95 \\sim C96 \\sim C94: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C166 \\sim N22 \\sim C165 \\sim C167: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
C176 \\sim C175 \\sim C174 \\sim O44: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
C72B \\sim C73B \\sim C74B \\sim C75B \\sim C76B \\sim N13: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C168 \\sim C169 \\sim C170 \\sim O42: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim N9: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
N11 \\sim C96 \\sim C95 \\sim C94 \\sim C93 \\sim C92: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N10 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
Uanis(C36A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C34A) \\sim Ueq,
Uanis(C33B) \\sim Ueq, Uanis(C32B) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C36B)
\\sim Ueq, Uanis(C35B) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C32A) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C76B) \\sim Ueq, Uanis(C75B) \\sim Ueq, Uanis(C74B) \\sim Ueq,
Uanis(C73B) \\sim Ueq, Uanis(C72B) \\sim Ueq, Uanis(N13) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(N9)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(N21) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C180) \\sim Ueq, Uanis(C179)
\\sim Ueq, Uanis(C178) \\sim Ueq, Uanis(C177) \\sim Ueq: with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(C168) \\sim Ueq, Uanis(C169) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(O42)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C165) \\sim Ueq, Uanis(N22) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(C167)
\\sim Ueq, Uanis(O41) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C175) \\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(O44)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C171) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(O43)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N20) = Uanis(C131) = Uanis(C130) = Uanis(C129) = Uanis(C128) = Uanis(C127)
Uiso(N10) = Uiso(C86) = Uiso(C85) = Uiso(C84) = Uiso(C83) = Uiso(C82)
Uanis(N21) = Uanis(C177) = Uanis(C178) = Uanis(C179) = Uanis(C180) = Uanis(C181)
Uanis(C39B) = Uanis(C40B) = Uanis(C41B) = Uanis(N5B) = Uanis(C37B) = Uanis(C38B)
Uanis(C39A) = Uanis(C41B) = Uanis(N5A) = Uanis(C41A) = Uanis(C40A)
Uanis(N5A) = Uanis(C37A) = Uanis(C38A) = Uanis(C39A) = Uanis(C40A) = Uanis(C41A)
Uiso(N11) = Uiso(C96) = Uiso(C95) = Uiso(C94) = Uiso(C93) = Uiso(C92)
Uiso(C95) = Uiso(C96) = Uiso(N11) = Uiso(C92) = Uiso(C93) = Uiso(C94)
Uiso(N11) = Uiso(C92) = Uiso(C93) = Uiso(C94) = Uiso(C95) = Uiso(C96)
4. Rigid body (RIGU) restrains
 N11, C96, C95, C94, C93, C92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N5A(0.5) C37A(0.5) H37A(0.5) C38A(0.5) H38A(0.5) C39A(0.5)
 H39A(0.5) C40A(0.5) H40A(0.5) C41A(0.5) H41A(0.5) C32A(0.7) H32A(0.7)
 C32B(0.3) H32B(0.3) C33A(0.7) H33A(0.7) C33B(0.3) H33B(0.3) H34A(0.7)
 H34B(0.7) H34C(0.3) C35A(0.7) H35A(0.7) C35B(0.3) H35B(0.3) C36A(0.7)
 H36A(0.7) C36B(0.3) H36B(0.3) C41B(0.5) N5B(0.5) C37B(0.5) H37B(0.5) C38B(0.5)
 H38B(0.5) C39B(0.5) H39B(0.5) C40B(0.5) H40B(0.5) C179(0.5) H179(0.5)
 C178(0.5) H178(0.5) C177(0.5) H177(0.5) N21(0.5) H21A(0.5) C181(0.5) H181(0.5)
 C180(0.5) H180(0.5) O41(0.75) N22(0.75) C165(0.75) H16G(0.75) H16H(0.75)
 H16I(0.75) C166(0.75) H16J(0.75) H16K(0.75) H16L(0.75) C167(0.75) H167(0.75)
 O42(0.75) C168(0.75) H16M(0.75) H16N(0.75) H16O(0.75) C169(0.75) C170(0.75)
 H17A(0.75) H17B(0.75) H17C(0.75) O43(0.25) C171(0.25) H17D(0.25) H17E(0.25)
 H17F(0.25) C172(0.25) C173(0.25) H17G(0.25) H17H(0.25) H17I(0.25)
 Fixed Uiso: N11(0.16346) C92(0.16346) C93(0.16346) C94(0.16346) C95(0.16346)
 C96(0.16346) H17J(0.13812) H17K(0.15951) H17L(0.15951)
6.a Secondary CH2 refined with riding coordinates:
 C34A(H34A,H34B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A),
 C41A(H41A), N6(H6), N7(H7), N8(H8), C92(H92), C93(H93), C94(H94), C95(H95),
 C96(H96), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C72B(H72B),
 C73B(H73B), C74B(H74B), C75B(H75B), C76B(H76B), N14(H14), N15(H15), N16(H16),
 N17(H17), N18(H18), N19(H19), C1(H1A), C4(H4), C5(H5), C7(H7A), C8(H8A),
 C11(H11), C13(H13), C15(H15A), C18(H18A), C19(H19A), C21(H21), C22(H22),
 C26(H26), C27(H27), C29(H29), C30(H30), C32A(H32A), C32B(H32B), C33A(H33A),
 C33B(H33B), C34A(H34C), C35A(H35A), C35B(H35B), C36A(H36A), C36B(H36B),
 C37B(H37B), C38B(H38B), C39B(H39B), C40B(H40B), C44(H44), C45(H45), C47(H47),
 C48(H48), C51(H51), C53(H53), C55(H55), C58(H58), C59(H59), C61(H61), C62(H62),
  C66(H66), C67(H67), C69(H69), C70(H70), C81(H81), C77(H77), C78(H78),
 C79(H79), C80(H80), C86(H86), C85(H85), C84(H84), C83(H83), C82(H82), C99(H99),
  C100(H100), C102(H102), C103(H103), C106(H106), C108(H108), C110(H110),
 C113(H113), C114(H114), C116(H116), C117(H117), C121(H121), C122(H122),
 C124(H124), C125(H125), C127(H127), C131(H131), C130(H130), C129(H129),
 C128(H128), C134(H134), C135(H135), C137(H137), C138(H138), C141(H141),
 C143(H143), C145(H145), C148(H148), C149(H149), C151(H151), C152(H152),
 C156(H156), C157(H157), C159(H159), C160(H160), C179(H179), C178(H178),
 C177(H177), N21(H21A), C181(H181), C180(H180), C164(H164), C167(H167)
6.c Fitted hexagon refined as free rotating group:
 N5A(C37A,C38A,C39A,C40A,C41A), N11(C92,C93,C94,C95,C96), N12(C87,C88,C89,C90,
 C91), N13(C72B,C73B,C74B,C75B,C76B), C41B(N5B,C37B,C38B,C39B,C40B), C81(N9,C77,
 C78,C79,C80), C86(C85,C84,C83,C82,N10), C127(N20,C131,C130,C129,C128),
 C179(C178,C177,N21,C181,C180)
6.d Idealised Me refined as rotating group:
 C162(H16A,H16B,H16C), C163(H16D,H16E,H16F), C165(H16G,H16H,H16I), C166(H16J,
 H16K,H16L), C168(H16M,H16N,H16O), C170(H17A,H17B,H17C), C171(H17D,H17E,H17F),
 C173(H17G,H17H,H17I), C174(H17J,H17K,H17L), C176(H17M,H17N,H17O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.65134(4) 0.10238(2) 0.43352(2) 0.05081(14) Uani 1 1 d . . . . .
Cd2 Cd 0.43467(4) 0.14466(2) 0.45372(2) 0.04053(12) Uani 1 1 d . . . . .
Cd3 Cd 0.73283(4) 0.39611(2) 0.90244(2) 0.04735(14) Uani 1 1 d . . . . .
Cd4 Cd 0.55398(3) 0.58098(2) 0.40884(2) 0.03410(11) Uani 1 1 d . . . . .
Cd5 Cd 0.70288(4) 0.61640(2) 0.32846(2) 0.04702(13) Uani 1 1 d . . . . .
Cd6 Cd 0.60646(4) 0.66021(2) 0.41341(2) 0.04031(12) Uani 1 1 d . . . . .
Cd7 Cd 0.83723(4) 0.86299(2) -0.11862(2) 0.05079(14) Uani 1 1 d . . . . .
O1 O 0.9868(4) 0.39550(11) 0.91646(15) 0.0510(12) Uani 1 1 d . . . . .
O2 O 0.8657(5) 0.41050(18) 0.8740(2) 0.085(2) Uani 1 1 d . . . . .
O3 O 0.8192(4) 0.34535(12) 0.90339(17) 0.0628(16) Uani 1 1 d . . . . .
O4 O 0.6789(5) 0.35153(11) 0.87198(19) 0.0687(18) Uani 1 1 d . . . . .
O5 O 0.8733(4) 0.18822(11) 0.86570(17) 0.0617(15) Uani 1 1 d . . . . .
O6 O 0.8956(3) 0.07231(10) 0.85367(13) 0.0390(10) Uani 1 1 d . . . . .
O7 O 0.9065(3) -0.08797(9) 0.86610(14) 0.0411(10) Uani 1 1 d . . . . .
O8 O 0.7530(4) -0.09190(14) 0.8729(3) 0.098(3) Uani 1 1 d . . . . .
O9 O 0.7134(6) 0.16337(13) 0.69591(17) 0.080(2) Uani 1 1 d . . . . .
O10 O 0.6435(6) 0.09882(16) 0.49856(17) 0.089(2) Uani 1 1 d . . . . .
O11 O 0.5320(5) 0.13321(13) 0.50751(16) 0.0642(16) Uani 1 1 d . . . . .
O12 O 0.6602(6) 0.14902(13) 0.4080(2) 0.085(2) Uani 1 1 d . . . . .
O13 O 0.5380(4) 0.17665(12) 0.42840(16) 0.0576(14) Uani 1 1 d . . . . .
O14 O 0.8346(4) 0.26181(11) 0.28506(16) 0.0556(14) Uani 1 1 d . . . . .
O15 O 0.7526(5) 0.39590(12) 0.33409(15) 0.0646(16) Uani 1 1 d . . . . .
O16 O 0.8714(3) 0.33040(10) 0.15854(12) 0.0396(10) Uani 1 1 d . . . . .
O17 O 0.8187(4) 0.39116(11) -0.03132(14) 0.0524(13) Uani 1 1 d . . . . .
O18 O 0.6631(5) 0.38290(15) -0.03967(17) 0.0681(16) Uani 1 1 d . . . . .
O19 O 0.6248(4) 0.54511(11) 0.37308(15) 0.0513(12) Uani 1 1 d . . . . .
O20 O 0.6773(5) 0.56549(12) 0.31773(19) 0.0694(17) Uani 1 1 d . . . . .
O21 O 0.6689(4) 0.58250(12) 0.46014(14) 0.0508(12) Uani 1 1 d . . . . .
O22 O 0.7186(4) 0.62981(13) 0.44593(15) 0.0579(14) Uani 1 1 d . . . . .
O23 O 0.5883(3) 0.62082(9) 0.37117(12) 0.0384(10) Uani 1 1 d . . . . .
O24 O 0.9152(4) 0.57159(10) 0.64754(14) 0.0491(12) Uani 1 1 d . . . . .
O25 O 0.9227(4) 0.70381(10) 0.71958(15) 0.0489(12) Uani 1 1 d . . . . .
O26 O 0.9014(7) 0.83789(13) 0.8292(2) 0.089(2) Uani 1 1 d . . . . .
O27 O 0.9621(5) 0.82006(13) 0.88513(18) 0.0649(15) Uani 1 1 d . . . . .
O28 O 1.0679(6) 0.59278(12) 0.82685(16) 0.075(2) Uani 1 1 d . . . . .
O29 O 1.1361(6) 0.45266(13) 0.92679(19) 0.084(2) Uani 1 1 d . . . . .
O30 O 1.1661(5) 0.42512(12) 0.87473(17) 0.0664(16) Uani 1 1 d . . . . .
O31 O 0.7068(4) 0.69487(12) 0.39102(16) 0.0572(14) Uani 1 1 d . . . . .
O32 O 0.7165(7) 0.66965(15) 0.3343(2) 0.093(3) Uani 1 1 d . . . . .
O33 O 0.9466(4) 0.82775(10) 0.33506(13) 0.0441(11) Uani 1 1 d . . . . .
O34 O 0.8983(4) 0.82892(10) 0.14875(13) 0.0438(11) Uani 1 1 d . . . . .
O35 O 0.8340(4) 0.85964(13) -0.05299(16) 0.0601(14) Uani 1 1 d . . . . .
O36 O 0.9809(4) 0.87791(10) -0.05762(14) 0.0488(12) Uani 1 1 d . . . . .
O37 O 1.0461(6) 0.94663(11) 0.23890(16) 0.0728(19) Uani 1 1 d . . . . .
O38 O 1.1938(6) 1.05138(13) 0.40913(17) 0.0728(19) Uani 1 1 d . . . . .
O39 O 1.1465(5) 1.07550(11) 0.35374(17) 0.0647(16) Uani 1 1 d . . . . .
N1 N 0.7486(5) 0.21108(12) 0.82955(19) 0.0484(15) Uani 1 1 d . . . . .
H1 H 0.701819 0.206995 0.811405 0.058 Uiso 1 1 calc R . . . .
N2 N 0.7635(4) 0.04951(12) 0.8238(2) 0.0490(15) Uani 1 1 d . . . . .
H2 H 0.708991 0.053199 0.809937 0.059 Uiso 1 1 calc R . . . .
N3 N 0.6947(5) 0.11197(13) 0.68732(16) 0.0481(14) Uani 1 1 d . . . . .
H3 H 0.696930 0.093934 0.699315 0.058 Uiso 1 1 calc R . . . .
N4 N 0.3797(5) 0.18518(16) 0.4913(2) 0.0551(15) Uani 1 1 d . U . . .
N5A N 0.8218(13) 0.1193(6) 0.4332(8) 0.164(5) Uani 0.5 1 d . . P A 1
C37A C 0.8772(17) 0.1116(6) 0.4022(8) 0.164(5) Uani 0.5 1 d G . P A 1
H37A H 0.858473 0.095111 0.384802 0.197 Uiso 0.5 1 calc R . P A 1
C38A C 0.9601(15) 0.1281(7) 0.3967(7) 0.164(5) Uani 0.5 1 d G . P A 1
H38A H 0.998045 0.122873 0.375517 0.197 Uiso 0.5 1 calc R . P A 1
C39A C 0.9876(13) 0.1522(6) 0.4222(8) 0.164(5) Uani 0.5 1 d G . P A 1
H39A H 1.044251 0.163514 0.418438 0.197 Uiso 0.5 1 calc R . P A 1
C40A C 0.9321(17) 0.1599(6) 0.4532(8) 0.164(5) Uani 0.5 1 d G . P A 1
H40A H 0.950884 0.176393 0.470645 0.197 Uiso 0.5 1 calc R . P A 1
C41A C 0.8492(15) 0.1434(7) 0.4587(7) 0.164(5) Uani 0.5 1 d G . P A 1
H41A H 0.811310 0.148631 0.479931 0.197 Uiso 0.5 1 calc R . P A 1
N6 N 0.7224(4) 0.27961(12) 0.32480(17) 0.0449(13) Uani 1 1 d . . . . .
H6 H 0.693130 0.296555 0.331495 0.054 Uiso 1 1 calc R . . . .
N7 N 0.7285(5) 0.35395(15) 0.14538(17) 0.0507(15) Uani 1 1 d . . . . .
H7 H 0.675056 0.359172 0.155739 0.061 Uiso 1 1 calc R . . . .
N8 N 0.7217(5) 0.42331(12) 0.27695(17) 0.0464(14) Uani 1 1 d . . . . .
H8 H 0.719109 0.422136 0.250823 0.056 Uiso 1 1 calc R . . . .
N11 N 0.8345(8) 0.6076(3) 0.3736(4) 0.163 Uiso 1 1 d . U . . .
C92 C 0.8352(8) 0.5825(3) 0.3993(4) 0.163 Uiso 1 1 d G U . B 1
H92 H 0.776944 0.572502 0.404166 0.196 Uiso 1 1 calc R . . B 1
C93 C 0.9210(11) 0.5720(3) 0.4179(4) 0.163 Uiso 1 1 d G U . B 1
H93 H 0.921420 0.554911 0.435448 0.196 Uiso 1 1 calc R . . B 1
C94 C 1.0062(8) 0.5867(3) 0.4107(4) 0.163 Uiso 1 1 d G U . B 1
H94 H 1.064830 0.579512 0.423415 0.196 Uiso 1 1 calc R . . B 1
C95 C 1.0055(8) 0.6117(3) 0.3850(4) 0.163 Uiso 1 1 d G U . B 1
H95 H 1.063765 0.621703 0.380099 0.196 Uiso 1 1 calc R . . B 1
C96 C 0.9197(11) 0.6222(3) 0.3664(4) 0.163 Uiso 1 1 d G U . B 1
H96 H 0.919290 0.639295 0.348817 0.196 Uiso 1 1 calc R . . B 1
N12 N 0.5774(4) 0.68622(12) 0.46996(13) 0.0629(19) Uani 1 1 d . . . . .
C87 C 0.4936(5) 0.70289(16) 0.4730(2) 0.103(4) Uani 1 1 d G . . . .
H87 H 0.452067 0.706694 0.449870 0.124 Uiso 1 1 calc R . . . .
C88 C 0.4706(5) 0.7140(2) 0.5097(3) 0.117(5) Uani 1 1 d G . . . .
H88 H 0.413310 0.725371 0.511761 0.141 Uiso 1 1 calc R . . . .
C89 C 0.5313(7) 0.7084(2) 0.54349(19) 0.122(5) Uani 1 1 d G . . . .
H89 H 0.515590 0.715997 0.568615 0.146 Uiso 1 1 calc R . . . .
C90 C 0.6151(6) 0.69175(19) 0.54050(14) 0.096(4) Uani 1 1 d G . . . .
H90 H 0.656627 0.687944 0.563578 0.115 Uiso 1 1 calc R . . . .
C91 C 0.6381(4) 0.68065(15) 0.50373(17) 0.084(3) Uani 1 1 d G . . . .
H91 H 0.695386 0.669266 0.501687 0.101 Uiso 1 1 calc R . . . .
N13 N 0.4739(4) 0.54313(14) 0.4388(2) 0.0732(16) Uani 1 1 d . U . . .
C72B C 0.3889(5) 0.54873(14) 0.4562(2) 0.0853(18) Uani 1 1 d G U . C 2
H72B H 0.365377 0.569199 0.457816 0.102 Uiso 1 1 calc R . . C 2
C73B C 0.3382(5) 0.52437(19) 0.4712(2) 0.101(2) Uani 1 1 d G U . C 2
H73B H 0.280127 0.528192 0.483115 0.121 Uiso 1 1 calc R . . C 2
C74B C 0.3726(6) 0.49442(16) 0.4689(3) 0.109(2) Uani 1 1 d G U . C 2
H74B H 0.338004 0.477769 0.479133 0.131 Uiso 1 1 calc R . . C 2
C75B C 0.4576(6) 0.48882(13) 0.4515(3) 0.106(2) Uani 1 1 d G U . C 2
H75B H 0.481131 0.468351 0.449853 0.127 Uiso 1 1 calc R . . C 2
C76B C 0.5083(4) 0.51318(16) 0.4364(2) 0.0917(19) Uani 1 1 d G U . C 2
H76B H 0.566382 0.509358 0.424554 0.110 Uiso 1 1 calc R . . C 2
N14 N 0.9218(5) 0.61905(13) 0.61952(16) 0.0467(14) Uani 1 1 d . . . . .
H14 H 0.945292 0.637708 0.623471 0.056 Uiso 1 1 calc R . . . .
N15 N 0.9991(4) 0.69900(11) 0.78108(16) 0.0380(12) Uani 1 1 d . . . . .
H15 H 1.031990 0.686064 0.796909 0.046 Uiso 1 1 calc R . . . .
N16 N 1.0577(4) 0.55116(11) 0.78597(16) 0.0420(13) Uani 1 1 d . . . . .
H16 H 1.047124 0.545390 0.760986 0.050 Uiso 1 1 calc R . . . .
N17 N 0.9420(4) 0.78946(11) 0.28860(16) 0.0413(12) Uani 1 1 d . . . . .
H17 H 0.966591 0.784155 0.266326 0.050 Uiso 1 1 calc R . . . .
N18 N 1.0516(4) 0.93537(12) 0.30401(16) 0.0411(12) Uani 1 1 d . . . . .
H18 H 1.045763 0.920213 0.321020 0.049 Uiso 1 1 calc R . . . .
N19 N 0.9703(4) 0.87366(12) 0.13119(14) 0.0370(11) Uani 1 1 d . . . . .
H19 H 1.001996 0.889850 0.140822 0.044 Uiso 1 1 calc R . . . .
C1 C 0.9498(9) 0.4082(3) 0.8851(3) 0.080(3) Uani 1 1 d . . . . .
H1A H 0.993412 0.416980 0.868019 0.095 Uiso 1 1 calc R . . . .
C2 C 0.7485(6) 0.33481(16) 0.8827(2) 0.0513(18) Uani 1 1 d . . . . .
C3 C 0.7490(6) 0.30225(15) 0.8697(2) 0.0504(18) Uani 1 1 d . . . . .
C4 C 0.6710(6) 0.28972(17) 0.8489(3) 0.065(2) Uani 1 1 d . . . . .
H4 H 0.615892 0.302082 0.842845 0.078 Uiso 1 1 calc R . . . .
C5 C 0.6711(6) 0.25907(17) 0.8366(3) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.615671 0.250524 0.822785 0.077 Uiso 1 1 calc R . . . .
C6 C 0.7520(6) 0.24097(14) 0.8444(2) 0.0481(17) Uani 1 1 d . . . . .
C7 C 0.8318(6) 0.25330(15) 0.8653(3) 0.054(2) Uani 1 1 d . . . . .
H7A H 0.887305 0.241035 0.870975 0.065 Uiso 1 1 calc R . . . .
C8 C 0.8301(6) 0.28419(16) 0.8781(2) 0.0538(19) Uani 1 1 d . . . . .
H8A H 0.884631 0.292775 0.892459 0.065 Uiso 1 1 calc R . . . .
C9 C 0.8092(5) 0.18736(15) 0.8398(2) 0.0446(15) Uani 1 1 d . . . . .
C10 C 0.7893(5) 0.15851(14) 0.8155(2) 0.0397(14) Uani 1 1 d . . . . .
C11 C 0.7626(5) 0.15984(14) 0.7749(2) 0.0431(15) Uani 1 1 d . . . . .
H11 H 0.755595 0.179284 0.761996 0.052 Uiso 1 1 calc R . . . .
C12 C 0.7461(5) 0.13274(14) 0.7529(2) 0.0401(14) Uani 1 1 d . . . . .
C13 C 0.7606(5) 0.10422(14) 0.77212(19) 0.0372(13) Uani 1 1 d . . . . .
H13 H 0.749244 0.085609 0.757660 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7915(5) 0.10315(14) 0.81217(19) 0.0375(13) Uani 1 1 d . . . . .
C15 C 0.8056(5) 0.13031(14) 0.8341(2) 0.0389(14) Uani 1 1 d . . . . .
H15A H 0.826347 0.129454 0.861599 0.047 Uiso 1 1 calc R . . . .
C16 C 0.8224(5) 0.07353(13) 0.83202(18) 0.0360(13) Uani 1 1 d . . . . .
C17 C 0.7829(5) 0.01869(15) 0.8358(2) 0.0479(17) Uani 1 1 d . . . . .
C18 C 0.7094(6) 0.00177(19) 0.8496(3) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.649335 0.011249 0.852682 0.087 Uiso 1 1 calc R . . . .
C19 C 0.7230(6) -0.02938(19) 0.8589(3) 0.074(3) Uani 1 1 d . . . . .
H19A H 0.671638 -0.041245 0.867580 0.089 Uiso 1 1 calc R . . . .
C20 C 0.8109(5) -0.04296(16) 0.8555(3) 0.0535(19) Uani 1 1 d . . . . .
C21 C 0.8858(5) -0.02544(15) 0.8422(2) 0.0487(17) Uani 1 1 d . . . . .
H21 H 0.946537 -0.034628 0.839706 0.058 Uiso 1 1 calc R . . . .
C22 C 0.8711(5) 0.00547(16) 0.8327(2) 0.0490(17) Uani 1 1 d . . . . .
H22 H 0.922195 0.017494 0.824060 0.059 Uiso 1 1 calc R . . . .
C23 C 0.8251(6) -0.07618(16) 0.8659(2) 0.0513(18) Uani 1 1 d . . . . .
C24 C 0.7173(6) 0.13726(16) 0.7091(2) 0.0468(16) Uani 1 1 d . . . . .
C25 C 0.6677(6) 0.11294(17) 0.6462(2) 0.0499(17) Uani 1 1 d . . . . .
C26 C 0.6960(6) 0.08936(17) 0.6222(2) 0.0518(18) Uani 1 1 d . . . . .
H26 H 0.731778 0.072589 0.633682 0.062 Uiso 1 1 calc R . . . .
C27 C 0.6728(7) 0.08988(17) 0.5817(2) 0.0558(19) Uani 1 1 d . . . . .
H27 H 0.694457 0.073641 0.565756 0.067 Uiso 1 1 calc R . . . .
C28 C 0.6192(7) 0.11328(17) 0.5639(2) 0.0549(19) Uani 1 1 d . . . . .
C29 C 0.5828(7) 0.1362(2) 0.5890(2) 0.061(2) Uani 1 1 d . . . . .
H29 H 0.541913 0.151990 0.577908 0.073 Uiso 1 1 calc R . . . .
C30 C 0.6068(7) 0.13558(19) 0.6291(2) 0.061(2) Uani 1 1 d . . . . .
H30 H 0.581555 0.150808 0.645637 0.073 Uiso 1 1 calc R . . . .
C31 C 0.5959(7) 0.11544(17) 0.5199(2) 0.0538(19) Uani 1 1 d . . . . .
C32A C 0.4448(11) 0.1984(3) 0.5166(4) 0.072(3) Uani 0.7 1 d . U P D 1
H32A H 0.510160 0.193011 0.515251 0.087 Uiso 0.7 1 calc R . P D 1
C32B C 0.386(3) 0.1878(9) 0.5323(11) 0.076(8) Uani 0.3 1 d . U P D 2
H32B H 0.416253 0.170806 0.545851 0.091 Uiso 0.3 1 calc R . P D 2
C33A C 0.4201(16) 0.2200(5) 0.5451(7) 0.115(6) Uani 0.7 1 d . U P D 1
H33A H 0.462392 0.225042 0.567559 0.138 Uiso 0.7 1 calc R . P D 1
C33B C 0.355(2) 0.2114(7) 0.5582(9) 0.062(7) Uani 0.3 1 d . U P D 2
H33B H 0.354097 0.209698 0.586290 0.075 Uiso 0.3 1 calc R . P D 2
C34A C 0.3303(11) 0.2336(4) 0.5388(5) 0.122(5) Uani 1 1 d . U . . .
H34A H 0.339992 0.255003 0.529621 0.146 Uiso 0.7 1 calc R . P D 1
H34B H 0.302751 0.235069 0.564949 0.146 Uiso 0.7 1 calc R . P D 1
H34C H 0.321460 0.252095 0.553268 0.146 Uiso 0.3 1 calc R . P D 2
C35A C 0.2577(17) 0.2192(5) 0.5107(7) 0.116(6) Uani 0.7 1 d . U P D 1
H35A H 0.192835 0.225713 0.508293 0.139 Uiso 0.7 1 calc R . P D 1
C35B C 0.314(3) 0.2354(12) 0.4994(15) 0.107(12) Uani 0.3 1 d . U P D 2
H35B H 0.285780 0.253376 0.487213 0.128 Uiso 0.3 1 calc R . P D 2
C36A C 0.2920(13) 0.1950(4) 0.4877(5) 0.089(4) Uani 0.7 1 d . U P D 1
H36A H 0.248629 0.185311 0.468496 0.107 Uiso 0.7 1 calc R . P D 1
C36B C 0.338(3) 0.2111(9) 0.4771(12) 0.081(9) Uani 0.3 1 d . U P D 2
H36B H 0.324263 0.212511 0.449113 0.097 Uiso 0.3 1 calc R . P D 2
C41B C 0.8772(17) 0.1046(6) 0.4274(8) 0.164(5) Uani 0.5 1 d . . P A 2
N5B N 0.8064(11) 0.0901(7) 0.4472(8) 0.164(5) Uani 0.5 1 d G . P A 2
C37B C 0.8280(14) 0.0637(7) 0.4696(7) 0.164(5) Uani 0.5 1 d G . P A 2
H37B H 0.779597 0.053742 0.483107 0.197 Uiso 0.5 1 calc R . P A 2
C38B C 0.9203(17) 0.0519(6) 0.4721(8) 0.164(5) Uani 0.5 1 d G . P A 2
H38B H 0.935048 0.033825 0.487332 0.197 Uiso 0.5 1 calc R . P A 2
C39B C 0.9911(12) 0.0664(7) 0.4523(8) 0.164(5) Uani 0.5 1 d G . P A 2
H39B H 1.054224 0.058330 0.453979 0.197 Uiso 0.5 1 calc R . P A 2
C40B C 0.9696(14) 0.0928(7) 0.4299(8) 0.164(5) Uani 0.5 1 d G . P A 2
H40B H 1.017948 0.102753 0.416401 0.197 Uiso 0.5 1 calc R . P A 2
C42 C 0.6103(7) 0.17353(17) 0.4099(3) 0.0564(19) Uani 1 1 d . . . . .
C43 C 0.6426(6) 0.20118(16) 0.3885(2) 0.0481(16) Uani 1 1 d . . . . .
C44 C 0.7163(7) 0.19915(17) 0.3630(3) 0.069(3) Uani 1 1 d . . . . .
H44 H 0.747751 0.179943 0.360226 0.083 Uiso 1 1 calc R . . . .
C45 C 0.7451(7) 0.22448(17) 0.3415(3) 0.063(2) Uani 1 1 d . . . . .
H45 H 0.794533 0.222474 0.323883 0.076 Uiso 1 1 calc R . . . .
C46 C 0.7010(5) 0.25242(14) 0.3460(2) 0.0444(15) Uani 1 1 d . . . . .
C47 C 0.6288(6) 0.25508(16) 0.3719(2) 0.0480(17) Uani 1 1 d . . . . .
H47 H 0.599007 0.274489 0.375211 0.058 Uiso 1 1 calc R . . . .
C48 C 0.6000(6) 0.22979(16) 0.3929(2) 0.0481(16) Uani 1 1 d . . . . .
H48 H 0.550729 0.231978 0.410572 0.058 Uiso 1 1 calc R . . . .
C49 C 0.7824(5) 0.28241(14) 0.29566(19) 0.0393(14) Uani 1 1 d . . . . .
C50 C 0.7803(5) 0.31294(14) 0.27522(18) 0.0380(13) Uani 1 1 d . . . . .
C51 C 0.7886(5) 0.31312(14) 0.23397(19) 0.0390(14) Uani 1 1 d . . . . .
H51 H 0.801620 0.294550 0.220455 0.047 Uiso 1 1 calc R . . . .
C52 C 0.7776(5) 0.34044(14) 0.21323(18) 0.0382(13) Uani 1 1 d . . . . .
C53 C 0.7603(5) 0.36837(15) 0.23206(19) 0.0394(14) Uani 1 1 d . . . . .
H53 H 0.749933 0.386783 0.217080 0.047 Uiso 1 1 calc R . . . .
C54 C 0.7586(5) 0.36854(14) 0.27368(18) 0.0380(13) Uani 1 1 d . . . . .
C55 C 0.7680(5) 0.34064(15) 0.29482(19) 0.0408(14) Uani 1 1 d . . . . .
H55 H 0.765819 0.340741 0.322923 0.049 Uiso 1 1 calc R . . . .
C56 C 0.7965(5) 0.34080(14) 0.16938(18) 0.0395(14) Uani 1 1 d . . . . .
C57 C 0.7355(6) 0.36018(18) 0.1043(2) 0.0482(17) Uani 1 1 d . . . . .
C58 C 0.8181(6) 0.37201(19) 0.0911(2) 0.0542(18) Uani 1 1 d . . . . .
H58 H 0.873205 0.375014 0.108835 0.065 Uiso 1 1 calc R . . . .
C59 C 0.8190(6) 0.37944(19) 0.0511(2) 0.0549(18) Uani 1 1 d . . . . .
H59 H 0.875818 0.387421 0.041358 0.066 Uiso 1 1 calc R . . . .
C60 C 0.7385(6) 0.37546(19) 0.0250(2) 0.0533(18) Uani 1 1 d . . . . .
C61 C 0.6572(7) 0.3639(2) 0.0391(2) 0.066(2) Uani 1 1 d . . . . .
H61 H 0.601586 0.361574 0.021451 0.080 Uiso 1 1 calc R . . . .
C62 C 0.6545(6) 0.3557(2) 0.0783(2) 0.062(2) Uani 1 1 d . . . . .
H62 H 0.598163 0.347035 0.087587 0.074 Uiso 1 1 calc R . . . .
C63 C 0.7401(7) 0.38392(17) -0.0179(2) 0.0530(19) Uani 1 1 d . . . . .
C64 C 0.7437(6) 0.39692(15) 0.2978(2) 0.0445(16) Uani 1 1 d . . . . .
C65 C 0.7030(6) 0.45228(16) 0.2937(2) 0.0509(18) Uani 1 1 d . . . . .
C66 C 0.7188(7) 0.47844(16) 0.2705(2) 0.0549(19) Uani 1 1 d . . . . .
H66 H 0.741076 0.476104 0.244785 0.066 Uiso 1 1 calc R . . . .
C67 C 0.7022(7) 0.50740(17) 0.2850(2) 0.059(2) Uani 1 1 d . . . . .
H67 H 0.713362 0.524935 0.269135 0.071 Uiso 1 1 calc R . . . .
C68 C 0.6692(6) 0.51149(15) 0.3228(2) 0.0497(17) Uani 1 1 d . . . . .
C69 C 0.6491(7) 0.48559(17) 0.3444(3) 0.065(2) Uani 1 1 d . . . . .
H69 H 0.622958 0.488071 0.369422 0.078 Uiso 1 1 calc R . . . .
C70 C 0.6661(7) 0.45589(16) 0.3307(2) 0.064(2) Uani 1 1 d . . . . .
H70 H 0.652844 0.438403 0.346374 0.077 Uiso 1 1 calc R . . . .
C71 C 0.6554(5) 0.54335(16) 0.3391(2) 0.0493(17) Uani 1 1 d . . . . .
C81 C 0.5894(6) 0.65691(16) 0.2588(2) 0.099(2) Uani 1 1 d . U . . .
H81 H 0.626363 0.672876 0.271651 0.119 Uiso 1 1 calc R . . . .
N9 N 0.5906(5) 0.62744(19) 0.2750(2) 0.0927(19) Uani 1 1 d G U . . .
C77 C 0.5366(6) 0.60408(15) 0.2562(3) 0.103(2) Uani 1 1 d G U . . .
H77 H 0.537406 0.583939 0.267271 0.123 Uiso 1 1 calc R . . . .
C78 C 0.4814(6) 0.61018(19) 0.2210(3) 0.112(2) Uani 1 1 d G U . . .
H78 H 0.444429 0.594207 0.208127 0.134 Uiso 1 1 calc R . . . .
C79 C 0.4802(6) 0.6396(2) 0.2048(2) 0.114(2) Uani 1 1 d G U . . .
H79 H 0.442418 0.643810 0.180744 0.137 Uiso 1 1 calc R . . . .
C80 C 0.5342(7) 0.66301(17) 0.2236(3) 0.109(2) Uani 1 1 d G U . . .
H80 H 0.533385 0.683144 0.212506 0.131 Uiso 1 1 calc R . . . .
C86 C 0.8796(12) 0.6403(4) 0.2848(4) 0.182(4) Uiso 1 1 d . U . . .
H86 H 0.892786 0.648410 0.310856 0.219 Uiso 1 1 calc R . . . .
C85 C 0.9285(10) 0.6515(3) 0.2535(6) 0.182(4) Uiso 1 1 d G U . . .
H85 H 0.975191 0.667202 0.258102 0.219 Uiso 1 1 calc R . . . .
C84 C 0.9091(11) 0.6396(4) 0.2154(5) 0.182(4) Uiso 1 1 d G U . . .
H84 H 0.942596 0.647272 0.193976 0.219 Uiso 1 1 calc R . . . .
C83 C 0.8408(12) 0.6166(4) 0.2086(4) 0.182(4) Uiso 1 1 d G U . . .
H83 H 0.827598 0.608548 0.182604 0.219 Uiso 1 1 calc R . . . .
C82 C 0.7919(9) 0.6055(3) 0.2400(5) 0.182(4) Uiso 1 1 d G U . . .
H82 H 0.745192 0.589756 0.235357 0.219 Uiso 1 1 calc R . . . .
N10 N 0.8112(10) 0.6173(4) 0.2781(4) 0.182(4) Uiso 1 1 d G U . . .
C97 C 0.7358(6) 0.69198(17) 0.3567(2) 0.0555(19) Uani 1 1 d . . . . .
C98 C 0.7898(5) 0.71813(16) 0.3403(2) 0.0456(16) Uani 1 1 d . . . . .
C99 C 0.8154(7) 0.71687(18) 0.3011(2) 0.063(2) Uani 1 1 d . . . . .
H99 H 0.798441 0.699345 0.285221 0.076 Uiso 1 1 calc R . . . .
C100 C 0.8650(7) 0.74080(16) 0.2852(2) 0.055(2) Uani 1 1 d . . . . .
H100 H 0.880406 0.739804 0.258299 0.066 Uiso 1 1 calc R . . . .
C101 C 0.8925(5) 0.76606(13) 0.30801(18) 0.0375(13) Uani 1 1 d . . . . .
C102 C 0.8668(6) 0.76787(15) 0.3469(2) 0.0505(18) Uani 1 1 d . . . . .
H102 H 0.884256 0.785378 0.362788 0.061 Uiso 1 1 calc R . . . .
C103 C 0.8156(6) 0.74400(15) 0.3625(2) 0.0482(17) Uani 1 1 d . . . . .
H103 H 0.797884 0.745458 0.389030 0.058 Uiso 1 1 calc R . . . .
C104 C 0.9559(5) 0.81928(13) 0.30062(18) 0.0375(13) Uani 1 1 d . . . . .
C105 C 0.9785(5) 0.84188(13) 0.26884(18) 0.0361(13) Uani 1 1 d . . . . .
C106 C 0.9633(5) 0.83614(13) 0.22863(18) 0.0376(13) Uani 1 1 d . . . . .
H106 H 0.948325 0.815837 0.219588 0.045 Uiso 1 1 calc R . . . .
C107 C 0.9696(5) 0.85985(14) 0.20124(18) 0.0361(13) Uani 1 1 d . . . . .
C108 C 0.9926(5) 0.88934(14) 0.21501(18) 0.0389(14) Uani 1 1 d . . . . .
H108 H 0.995976 0.905702 0.196416 0.047 Uiso 1 1 calc R . . . .
C109 C 1.0106(5) 0.89535(13) 0.25483(18) 0.0369(13) Uani 1 1 d . . . . .
C110 C 1.0009(5) 0.87189(14) 0.28256(18) 0.0379(13) Uani 1 1 d . . . . .
H110 H 1.009248 0.876096 0.310273 0.045 Uiso 1 1 calc R . . . .
C111 C 1.0375(5) 0.92830(14) 0.26551(19) 0.0421(15) Uani 1 1 d . . . . .
C112 C 1.0749(5) 0.96469(14) 0.3204(2) 0.0401(14) Uani 1 1 d . . . . .
C113 C 1.0701(7) 0.99196(16) 0.2976(2) 0.058(2) Uani 1 1 d . . . . .
H113 H 1.050350 0.991218 0.270017 0.070 Uiso 1 1 calc R . . . .
C114 C 1.0940(7) 1.01950(16) 0.3154(2) 0.056(2) Uani 1 1 d . . . . .
H114 H 1.089677 1.037868 0.300037 0.067 Uiso 1 1 calc R . . . .
C115 C 1.1245(6) 1.02123(15) 0.3557(2) 0.0472(16) Uani 1 1 d . . . . .
C116 C 1.1264(6) 0.99462(16) 0.3781(2) 0.0508(17) Uani 1 1 d . . . . .
H116 H 1.145107 0.995580 0.405789 0.061 Uiso 1 1 calc R . . . .
C117 C 1.1013(6) 0.96639(15) 0.3607(2) 0.0467(16) Uani 1 1 d . . . . .
H117 H 1.102415 0.948244 0.376531 0.056 Uiso 1 1 calc R . . . .
C118 C 1.1539(7) 1.05124(18) 0.3743(2) 0.058(2) Uani 1 1 d . . . . .
C119 C 0.9424(5) 0.85264(13) 0.15821(18) 0.0371(13) Uani 1 1 d . . . . .
C120 C 0.9534(5) 0.87207(15) 0.08958(19) 0.0382(13) Uani 1 1 d . . . . .
C121 C 0.8772(6) 0.8558(2) 0.0714(2) 0.060(2) Uani 1 1 d . . . . .
H121 H 0.834178 0.845064 0.086855 0.072 Uiso 1 1 calc R . . . .
C122 C 0.8647(7) 0.8555(2) 0.0301(2) 0.064(2) Uani 1 1 d . . . . .
H122 H 0.812584 0.844312 0.017517 0.077 Uiso 1 1 calc R . . . .
C123 C 0.9261(6) 0.87109(15) 0.0066(2) 0.0460(16) Uani 1 1 d . . . . .
C124 C 1.0009(5) 0.88747(14) 0.02562(19) 0.0407(14) Uani 1 1 d . . . . .
H124 H 1.043460 0.898477 0.010201 0.049 Uiso 1 1 calc R . . . .
C125 C 1.0149(5) 0.88812(15) 0.06674(19) 0.0410(14) Uani 1 1 d . . . . .
H125 H 1.066524 0.899539 0.079276 0.049 Uiso 1 1 calc R . . . .
C126 C 0.9139(6) 0.86953(14) -0.03754(19) 0.0433(16) Uani 1 1 d . . . . .
C127 C 0.7026(9) 0.8080(3) -0.0966(3) 0.187(4) Uani 1 1 d . . . . .
H127 H 0.747018 0.806684 -0.073969 0.224 Uiso 1 1 calc R . . . .
N20 N 0.7126(8) 0.8307(3) -0.1250(4) 0.187(4) Uani 1 1 d G . . . .
C131 C 0.6476(10) 0.8326(3) -0.1582(4) 0.187(4) Uani 1 1 d G . . . .
H131 H 0.654495 0.848174 -0.177599 0.224 Uiso 1 1 calc R . . . .
C130 C 0.5725(9) 0.8117(3) -0.1630(4) 0.187(4) Uani 1 1 d G . . . .
H130 H 0.528084 0.812973 -0.185623 0.224 Uiso 1 1 calc R . . . .
C129 C 0.5625(9) 0.7889(3) -0.1346(4) 0.187(4) Uani 1 1 d G . . . .
H129 H 0.511140 0.774628 -0.137820 0.224 Uiso 1 1 calc R . . . .
C128 C 0.6275(10) 0.7871(3) -0.1014(4) 0.187(4) Uani 1 1 d G . . . .
H128 H 0.620605 0.771483 -0.081993 0.224 Uiso 1 1 calc R . . . .
C132 C 0.7167(5) 0.60602(17) 0.46807(19) 0.0452(16) Uani 1 1 d . . . . .
C133 C 0.7768(5) 0.60784(16) 0.50681(19) 0.0438(15) Uani 1 1 d . . . . .
C134 C 0.7606(6) 0.58677(15) 0.5375(2) 0.0464(16) Uani 1 1 d . . . . .
H134 H 0.715327 0.570649 0.532648 0.056 Uiso 1 1 calc R . . . .
C135 C 0.8099(6) 0.58930(15) 0.57450(19) 0.0464(16) Uani 1 1 d . . . . .
H135 H 0.799333 0.574981 0.595035 0.056 Uiso 1 1 calc R . . . .
C136 C 0.8748(5) 0.61303(16) 0.58100(19) 0.0437(15) Uani 1 1 d . . . . .
C137 C 0.8915(7) 0.6333(2) 0.5516(2) 0.060(2) Uani 1 1 d . . . . .
H137 H 0.937365 0.649291 0.556438 0.072 Uiso 1 1 calc R . . . .
C138 C 0.8420(6) 0.6309(2) 0.5144(2) 0.059(2) Uani 1 1 d . . . . .
H138 H 0.853481 0.645324 0.494165 0.071 Uiso 1 1 calc R . . . .
C139 C 0.9340(5) 0.59918(14) 0.65044(18) 0.0398(14) Uani 1 1 d . . . . .
C140 C 0.9673(5) 0.61243(13) 0.69008(17) 0.0347(13) Uani 1 1 d . . . . .
C141 C 0.9945(5) 0.59166(14) 0.72034(18) 0.0369(13) Uani 1 1 d . . . . .
H141 H 0.997650 0.570265 0.714556 0.044 Uiso 1 1 calc R . . . .
C142 C 1.0172(5) 0.60203(13) 0.75911(18) 0.0370(13) Uani 1 1 d . . . . .
C143 C 1.0081(5) 0.63309(13) 0.76762(18) 0.0375(13) Uani 1 1 d . . . . .
H143 H 1.021491 0.640131 0.794150 0.045 Uiso 1 1 calc R . . . .
C144 C 0.9798(5) 0.65404(13) 0.73800(18) 0.0351(13) Uani 1 1 d . . . . .
C145 C 0.9611(5) 0.64383(14) 0.69897(18) 0.0373(13) Uani 1 1 d . . . . .
H145 H 0.944053 0.658215 0.678385 0.045 Uiso 1 1 calc R . . . .
C146 C 0.9647(5) 0.68786(13) 0.74530(19) 0.0371(13) Uani 1 1 d . . . . .
C147 C 0.9877(5) 0.72938(14) 0.7957(2) 0.0425(15) Uani 1 1 d . . . . .
C148 C 1.0224(9) 0.7355(2) 0.8328(3) 0.083(3) Uani 1 1 d . . . . .
H148 H 1.057636 0.719959 0.847331 0.099 Uiso 1 1 calc R . . . .
C149 C 1.0091(8) 0.7639(2) 0.8509(3) 0.080(3) Uani 1 1 d . . . . .
H149 H 1.031129 0.766919 0.878017 0.096 Uiso 1 1 calc R . . . .
C150 C 0.9651(6) 0.78687(16) 0.8301(2) 0.0520(18) Uani 1 1 d . . . . .
C151 C 0.9402(11) 0.7818(2) 0.7911(3) 0.103(5) Uani 1 1 d . . . . .
H151 H 0.914649 0.798371 0.775275 0.123 Uiso 1 1 calc R . . . .
C152 C 0.9508(11) 0.7531(2) 0.7733(3) 0.104(5) Uani 1 1 d . . . . .
H152 H 0.932414 0.750261 0.745855 0.125 Uiso 1 1 calc R . . . .
C153 C 0.9434(7) 0.81663(18) 0.8491(3) 0.063(2) Uani 1 1 d . . . . .
C154 C 1.0492(6) 0.58173(15) 0.7934(2) 0.0455(16) Uani 1 1 d . . . . .
C155 C 1.0816(5) 0.52753(15) 0.8138(2) 0.0424(14) Uani 1 1 d . . . . .
C156 C 1.1018(6) 0.49888(16) 0.7982(2) 0.0493(17) Uani 1 1 d . . . . .
H156 H 1.100399 0.496174 0.770201 0.059 Uiso 1 1 calc R . . . .
C157 C 1.1241(6) 0.47433(16) 0.8232(2) 0.0526(18) Uani 1 1 d . . . . .
H157 H 1.138494 0.454869 0.812135 0.063 Uiso 1 1 calc R . . . .
C158 C 1.1257(6) 0.47754(16) 0.8634(2) 0.0515(18) Uani 1 1 d . . . . .
C159 C 1.1060(7) 0.50663(17) 0.8792(2) 0.057(2) Uani 1 1 d . . . . .
H159 H 1.107003 0.509074 0.907265 0.068 Uiso 1 1 calc R . . . .
C160 C 1.0849(7) 0.53197(18) 0.8547(2) 0.059(2) Uani 1 1 d . . . . .
H160 H 1.073082 0.551690 0.865569 0.071 Uiso 1 1 calc R . . . .
C161 C 1.1457(8) 0.45018(18) 0.8905(3) 0.065(2) Uani 1 1 d . . . . .
C179 C 1.1637(16) 0.6079(5) 0.2306(6) 0.136(4) Uani 0.5 1 d . U P . .
H179 H 1.132533 0.603317 0.205307 0.163 Uiso 0.5 1 calc R . P . .
C178 C 1.1212(13) 0.5999(5) 0.2651(7) 0.136(4) Uani 0.5 1 d G U P . .
H178 H 1.060874 0.589851 0.263328 0.163 Uiso 0.5 1 calc R . P . .
C177 C 1.1668(15) 0.6067(5) 0.3021(6) 0.136(4) Uani 0.5 1 d G U P . .
H177 H 1.137716 0.601220 0.325686 0.163 Uiso 0.5 1 calc R . P . .
N21 N 1.2550(15) 0.6214(5) 0.3047(5) 0.136(4) Uani 0.5 1 d G U P . .
H21A H 1.283918 0.625714 0.328158 0.163 Uiso 0.5 1 calc R . P . .
C181 C 1.2976(12) 0.6294(5) 0.2702(7) 0.136(4) Uani 0.5 1 d G U P . .
H181 H 1.357877 0.639520 0.272003 0.163 Uiso 0.5 1 calc R . P . .
C180 C 1.2519(17) 0.6227(6) 0.2332(6) 0.136(4) Uani 0.5 1 d G U P . .
H180 H 1.281036 0.628152 0.209645 0.163 Uiso 0.5 1 calc R . P . .
O40 O 1.1915(5) 0.45089(12) 0.21099(18) 0.0695(17) Uani 1 1 d D . . . .
N23 N 1.1683(6) 0.50171(14) 0.2036(2) 0.073(2) Uani 1 1 d D . . . .
C162 C 1.1362(10) 0.5273(3) 0.1761(4) 0.121(5) Uani 1 1 d D . . . .
H16A H 1.068612 0.531810 0.179032 0.181 Uiso 1 1 calc GR . . . .
H16B H 1.144382 0.521180 0.148599 0.181 Uiso 1 1 calc GR . . . .
H16C H 1.174484 0.545788 0.182665 0.181 Uiso 1 1 calc GR . . . .
C163 C 1.1905(14) 0.5077(3) 0.2470(2) 0.135(6) Uani 1 1 d D . . . .
H16D H 1.211600 0.529066 0.250924 0.203 Uiso 1 1 calc GR . . . .
H16E H 1.241430 0.493696 0.257359 0.203 Uiso 1 1 calc GR . . . .
H16F H 1.133119 0.504127 0.261226 0.203 Uiso 1 1 calc GR . . . .
C164 C 1.1696(8) 0.47294(13) 0.1893(2) 0.084(3) Uani 1 1 d D . . . .
H164 H 1.153275 0.469498 0.161770 0.101 Uiso 1 1 calc R . . . .
O41 O 0.6929(4) 0.43496(14) 0.19231(17) 0.0432(13) Uani 0.75 1 d D U P . .
N22 N 0.6582(9) 0.4564(2) 0.1318(3) 0.088(2) Uani 0.75 1 d D U P . .
C165 C 0.6438(12) 0.4885(3) 0.1462(5) 0.098(4) Uani 0.75 1 d D U P . .
H16G H 0.704849 0.499613 0.147653 0.146 Uiso 0.75 1 calc GR . P . .
H16H H 0.619515 0.487867 0.172720 0.146 Uiso 0.75 1 calc GR . P . .
H16I H 0.597568 0.499204 0.127760 0.146 Uiso 0.75 1 calc GR . P . .
C166 C 0.6497(14) 0.4499(5) 0.0881(3) 0.110(4) Uani 0.75 1 d D U P . .
H16J H 0.594629 0.436468 0.081669 0.164 Uiso 0.75 1 calc GR . P . .
H16K H 0.708023 0.439757 0.080630 0.164 Uiso 0.75 1 calc GR . P . .
H16L H 0.640867 0.469375 0.073468 0.164 Uiso 0.75 1 calc GR . P . .
C167 C 0.6797(11) 0.4325(3) 0.15598(18) 0.088(3) Uani 0.75 1 d D U P . .
H167 H 0.684986 0.412589 0.144483 0.105 Uiso 0.75 1 calc R . P . .
O42 O 0.9760(5) 0.48349(17) 0.2913(2) 0.0583(17) Uani 0.75 1 d D U P . .
C168 C 0.9476(14) 0.5348(3) 0.3181(6) 0.112(4) Uani 0.75 1 d D U P . .
H16M H 0.989246 0.542439 0.298169 0.167 Uiso 0.75 1 calc GR . P . .
H16N H 0.969648 0.542901 0.344326 0.167 Uiso 0.75 1 calc GR . P . .
H16O H 0.881884 0.541635 0.311119 0.167 Uiso 0.75 1 calc GR . P . .
C169 C 0.9509(12) 0.4993(3) 0.3190(3) 0.095(3) Uani 0.75 1 d D U P . .
C170 C 0.9204(14) 0.4847(5) 0.3577(4) 0.115(4) Uani 0.75 1 d D U P . .
H17A H 0.870556 0.469317 0.351288 0.173 Uiso 0.75 1 calc GR . P . .
H17B H 0.895493 0.500829 0.374520 0.173 Uiso 0.75 1 calc GR . P . .
H17C H 0.975731 0.474833 0.371912 0.173 Uiso 0.75 1 calc GR . P . .
O43 O 0.815(3) 0.4186(9) 0.4914(7) 0.105(10) Uani 0.25 1 d D U P . .
C171 C 0.7246(19) 0.4364(7) 0.4355(9) 0.056(7) Uani 0.25 1 d D U P . .
H17D H 0.674699 0.436667 0.454318 0.084 Uiso 0.25 1 calc GR . P . .
H17E H 0.701546 0.425044 0.411502 0.084 Uiso 0.25 1 calc GR . P . .
H17F H 0.740450 0.457558 0.428349 0.084 Uiso 0.25 1 calc GR . P . .
C172 C 0.814(2) 0.4204(8) 0.4549(7) 0.073(9) Uani 0.25 1 d D U P . .
C173 C 0.873(3) 0.4035(11) 0.4248(12) 0.098(14) Uani 0.25 1 d D U P . .
H17G H 0.939024 0.400969 0.436087 0.148 Uiso 0.25 1 calc GR . P . .
H17H H 0.872716 0.415689 0.400235 0.148 Uiso 0.25 1 calc GR . P . .
H17I H 0.844780 0.383248 0.418786 0.148 Uiso 0.25 1 calc GR . P . .
O44 O 0.4535(6) 0.39570(19) 0.1241(2) 0.092(2) Uani 1 1 d D U . . .
C174 C 0.4079(13) 0.3847(4) 0.0536(3) 0.134(4) Uani 1 1 d D U . . .
H17J H 0.429666 0.405710 0.048611 0.138 Uiso 1 1 calc GR . . . .
H17K H 0.341244 0.382397 0.042988 0.160 Uiso 1 1 calc GR . . . .
H17L H 0.447947 0.369927 0.040406 0.160 Uiso 1 1 calc GR . . . .
C175 C 0.4155(10) 0.3784(3) 0.0987(3) 0.118(3) Uani 1 1 d D U . . .
C176 C 0.3629(12) 0.3481(3) 0.1061(6) 0.137(4) Uani 1 1 d D U . . .
H17M H 0.405385 0.334326 0.122360 0.206 Uiso 1 1 calc GR . . . .
H17N H 0.344189 0.338124 0.080592 0.206 Uiso 1 1 calc GR . . . .
H17O H 0.305734 0.352436 0.120124 0.206 Uiso 1 1 calc GR . . . .


_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 2.338(6) 4_565 ?
Cd1 O10 2.208(6) . ?
Cd1 O12 2.204(6) . ?
Cd1 O29 2.406(6) 4_565 ?
Cd1 O30 2.335(5) 4_565 ?
Cd1 N5A 2.501(17) . ?
Cd1 N5B 2.254(15) . ?
Cd1 C161 2.699(8) 4_565 ?
Cd2 O1 2.299(5) 4_565 ?
Cd2 O3 2.295(5) 4_565 ?
Cd2 O11 2.240(5) . ?
Cd2 O13 2.223(5) . ?
Cd2 O17 2.333(5) 4_566 ?
Cd2 N4 2.331(7) . ?
Cd3 O2 2.249(7) . ?
Cd3 O3 2.512(6) . ?
Cd3 O4 2.291(5) . ?
Cd3 O17 2.464(5) 1_556 ?
Cd3 O18 2.320(6) 1_556 ?
Cd3 O38 2.357(5) 4_576 ?
Cd3 O39 2.318(5) 4_576 ?
Cd3 C2 2.753(7) . ?
Cd3 C63 2.729(7) 1_556 ?
Cd3 C118 2.679(7) 4_576 ?
Cd4 O7 2.448(4) 4_565 ?
Cd4 O19 2.246(5) . ?
Cd4 O21 2.273(5) . ?
Cd4 O23 2.219(4) . ?
Cd4 O36 2.384(5) 4_576 ?
Cd4 N13 2.269(5) . ?
Cd5 O20 2.262(5) . ?
Cd5 O23 2.246(4) . ?
Cd5 O32 2.324(6) . ?
Cd5 N11 2.332(10) . ?
Cd5 N9 2.349(6) . ?
Cd5 N10 2.365(12) . ?
Cd6 O22 2.269(6) . ?
Cd6 O23 2.226(4) . ?
Cd6 O27 2.334(6) 4_575 ?
Cd6 O31 2.230(5) . ?
Cd6 N12 2.278(4) . ?
Cd7 O7 2.410(4) 1_564 ?
Cd7 O8 2.292(6) 1_564 ?
Cd7 O26 2.309(7) 1_554 ?
Cd7 O27 2.553(6) 1_554 ?
Cd7 O35 2.220(6) . ?
Cd7 C23 2.692(7) 1_564 ?
Cd7 N20 2.236(7) . ?
O1 C1 1.268(10) . ?
O2 C1 1.214(12) . ?
O3 C2 1.254(9) . ?
O4 C2 1.248(9) . ?
O5 C9 1.204(8) . ?
O6 C16 1.215(8) . ?
O7 C23 1.251(9) . ?
O8 C23 1.256(10) . ?
O9 C24 1.217(9) . ?
O10 C31 1.247(10) . ?
O11 C31 1.230(10) . ?
O12 C42 1.277(10) . ?
O13 C42 1.239(10) . ?
O14 C49 1.225(8) . ?
O15 C64 1.219(9) . ?
O16 C56 1.225(8) . ?
O17 C63 1.263(10) . ?
O18 C63 1.258(11) . ?
O19 C71 1.255(9) . ?
O20 C71 1.253(9) . ?
O21 C132 1.239(9) . ?
O22 C132 1.275(9) . ?
O24 C139 1.228(8) . ?
O25 C146 1.224(8) . ?
O26 C153 1.260(11) . ?
O27 C153 1.230(11) . ?
O28 C154 1.235(8) . ?
O29 C161 1.244(11) . ?
O30 C161 1.253(10) . ?
O31 C97 1.262(10) . ?
O32 C97 1.245(10) . ?
O33 C104 1.234(8) . ?
O34 C119 1.229(7) . ?
O35 C126 1.274(9) . ?
O36 C126 1.253(9) . ?
O37 C111 1.212(8) . ?
O38 C118 1.261(10) . ?
O39 C118 1.260(10) . ?
N1 C6 1.389(8) . ?
N1 C9 1.363(8) . ?
N2 C16 1.345(8) . ?
N2 C17 1.417(8) . ?
N3 C24 1.344(9) . ?
N3 C25 1.410(9) . ?
N4 C32A 1.329(16) . ?
N4 C32B 1.38(4) . ?
N4 C36A 1.299(18) . ?
N4 C36B 1.34(4) . ?
N5A C37A 1.3900 . ?
N5A C41A 1.3900 . ?
C37A C38A 1.3900 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A C41A 1.3900 . ?
N6 C46 1.423(8) . ?
N6 C49 1.347(8) . ?
N7 C56 1.331(9) . ?
N7 C57 1.423(9) . ?
N8 C64 1.367(9) . ?
N8 C65 1.411(8) . ?
N11 C92 1.3900 . ?
N11 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
N12 C87 1.3900 . ?
N12 C91 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
N13 C72B 1.3900 . ?
N13 C76B 1.3900 . ?
C72B C73B 1.3900 . ?
C73B C74B 1.3900 . ?
C74B C75B 1.3900 . ?
C75B C76B 1.3900 . ?
N14 C136 1.434(8) . ?
N14 C139 1.353(8) . ?
N15 C146 1.353(8) . ?
N15 C147 1.421(7) . ?
N16 C154 1.356(8) . ?
N16 C155 1.412(8) . ?
N17 C101 1.418(8) . ?
N17 C104 1.365(7) . ?
N18 C111 1.333(8) . ?
N18 C112 1.414(8) . ?
N19 C119 1.366(8) . ?
N19 C120 1.406(8) . ?
C2 C3 1.478(9) . ?
C3 C4 1.366(11) . ?
C3 C8 1.392(10) . ?
C4 C5 1.393(10) . ?
C5 C6 1.389(10) . ?
C6 C7 1.384(10) . ?
C7 C8 1.408(9) . ?
C9 C10 1.510(9) . ?
C10 C11 1.394(9) . ?
C10 C15 1.385(8) . ?
C11 C12 1.399(9) . ?
C12 C13 1.404(8) . ?
C12 C24 1.511(9) . ?
C13 C14 1.386(9) . ?
C14 C15 1.397(9) . ?
C14 C16 1.497(8) . ?
C17 C18 1.375(12) . ?
C17 C22 1.375(10) . ?
C18 C19 1.397(10) . ?
C19 C20 1.379(12) . ?
C20 C21 1.398(11) . ?
C20 C23 1.492(9) . ?
C21 C22 1.390(9) . ?
C25 C26 1.381(10) . ?
C25 C30 1.397(10) . ?
C26 C27 1.377(10) . ?
C27 C28 1.374(11) . ?
C28 C29 1.427(11) . ?
C28 C31 1.497(10) . ?
C29 C30 1.367(11) . ?
C32A C33A 1.41(3) . ?
C32B C33B 1.43(5) . ?
C33A C34A 1.39(3) . ?
C33B C34A 1.20(3) . ?
C34A C35A 1.48(3) . ?
C34A C35B 1.33(5) . ?
C35A C36A 1.41(3) . ?
C35B C36B 1.35(6) . ?
C41B N5B 1.3900 . ?
C41B C40B 1.3900 . ?
N5B C37B 1.3900 . ?
C37B C38B 1.3900 . ?
C38B C39B 1.3900 . ?
C39B C40B 1.3900 . ?
C42 C43 1.488(10) . ?
C43 C44 1.397(12) . ?
C43 C48 1.391(10) . ?
C44 C45 1.393(11) . ?
C45 C46 1.375(10) . ?
C46 C47 1.391(10) . ?
C47 C48 1.383(10) . ?
C49 C50 1.491(8) . ?
C50 C51 1.404(9) . ?
C50 C55 1.388(9) . ?
C51 C52 1.378(9) . ?
C52 C53 1.397(9) . ?
C52 C56 1.521(8) . ?
C53 C54 1.405(9) . ?
C54 C55 1.405(9) . ?
C54 C64 1.499(8) . ?
C57 C58 1.372(12) . ?
C57 C62 1.395(11) . ?
C58 C59 1.386(10) . ?
C59 C60 1.387(11) . ?
C60 C61 1.363(13) . ?
C60 C63 1.496(9) . ?
C61 C62 1.372(11) . ?
C65 C66 1.405(10) . ?
C65 C70 1.395(10) . ?
C66 C67 1.374(10) . ?
C67 C68 1.398(10) . ?
C68 C69 1.380(10) . ?
C68 C71 1.505(9) . ?
C69 C70 1.395(10) . ?
C81 N9 1.3900 . ?
C81 C80 1.3900 . ?
N9 C77 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C86 C85 1.3900 . ?
C86 N10 1.3900 . ?
C85 C84 1.3900 . ?
C84 C83 1.3900 . ?
C83 C82 1.3900 . ?
C82 N10 1.3900 . ?
C97 C98 1.493(9) . ?
C98 C99 1.394(10) . ?
C98 C103 1.381(10) . ?
C99 C100 1.381(10) . ?
C100 C101 1.376(9) . ?
C101 C102 1.388(9) . ?
C102 C103 1.385(9) . ?
C104 C105 1.503(8) . ?
C105 C106 1.378(9) . ?
C105 C110 1.409(8) . ?
C106 C107 1.389(8) . ?
C107 C108 1.390(8) . ?
C107 C119 1.504(9) . ?
C108 C109 1.372(9) . ?
C109 C110 1.395(8) . ?
C109 C111 1.514(8) . ?
C112 C113 1.408(9) . ?
C112 C117 1.383(10) . ?
C113 C114 1.367(10) . ?
C114 C115 1.393(10) . ?
C115 C116 1.379(10) . ?
C115 C118 1.490(9) . ?
C116 C117 1.392(9) . ?
C120 C121 1.383(10) . ?
C120 C125 1.387(9) . ?
C121 C122 1.390(11) . ?
C122 C123 1.389(10) . ?
C123 C124 1.384(10) . ?
C123 C126 1.484(9) . ?
C124 C125 1.385(9) . ?
C127 N20 1.3900 . ?
C127 C128 1.3900 . ?
N20 C131 1.3900 . ?
C131 C130 1.3900 . ?
C130 C129 1.3900 . ?
C129 C128 1.3900 . ?
C132 C133 1.501(9) . ?
C133 C134 1.410(10) . ?
C133 C138 1.365(10) . ?
C134 C135 1.384(9) . ?
C135 C136 1.380(10) . ?
C136 C137 1.360(10) . ?
C137 C138 1.389(10) . ?
C139 C140 1.496(8) . ?
C140 C141 1.392(8) . ?
C140 C145 1.398(8) . ?
C141 C142 1.395(8) . ?
C142 C143 1.385(8) . ?
C142 C154 1.494(9) . ?
C143 C144 1.385(9) . ?
C144 C145 1.394(8) . ?
C144 C146 1.505(8) . ?
C147 C148 1.331(11) . ?
C147 C152 1.357(11) . ?
C148 C149 1.393(11) . ?
C149 C150 1.343(12) . ?
C150 C151 1.352(12) . ?
C150 C153 1.483(10) . ?
C151 C152 1.393(11) . ?
C155 C156 1.387(10) . ?
C155 C160 1.388(10) . ?
C156 C157 1.378(10) . ?
C157 C158 1.361(11) . ?
C158 C159 1.406(11) . ?
C158 C161 1.511(10) . ?
C159 C160 1.394(10) . ?
C179 C178 1.3900 . ?
C179 C180 1.3900 . ?
C178 C177 1.3900 . ?
C177 N21 1.3900 . ?
N21 C181 1.3900 . ?
C181 C180 1.3900 . ?
O40 C164 1.228(2) . ?
N23 C162 1.4942(14) . ?
N23 C163 1.4941(15) . ?
N23 C164 1.339(2) . ?
O41 C167 1.229(2) . ?
N22 C165 1.4944(15) . ?
N22 C166 1.4946(15) . ?
N22 C167 1.340(2) . ?
O42 C169 1.229(2) . ?
C168 C169 1.540(2) . ?
C169 C170 1.539(2) . ?
O43 C172 1.230(2) . ?
C171 C172 1.539(2) . ?
C172 C173 1.540(2) . ?
O44 C175 1.229(2) . ?
C174 C175 1.539(2) . ?
C175 C176 1.539(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 O29 86.4(2) 4_565 4_565 ?
O1 Cd1 N5A 156.0(6) 4_565 . ?
O1 Cd1 C161 85.0(3) 4_565 4_565 ?
O10 Cd1 O1 97.1(3) . 4_565 ?
O10 Cd1 O29 90.8(2) . 4_565 ?
O10 Cd1 O30 145.2(2) . 4_565 ?
O10 Cd1 N5A 98.3(7) . . ?
O10 Cd1 N5B 84.3(7) . . ?
O10 Cd1 C161 118.2(3) . 4_565 ?
O12 Cd1 O1 87.3(2) . 4_565 ?
O12 Cd1 O10 117.4(3) . . ?
O12 Cd1 O29 151.7(3) . 4_565 ?
O12 Cd1 O30 97.3(2) . 4_565 ?
O12 Cd1 N5A 69.4(6) . . ?
O12 Cd1 N5B 102.4(8) . . ?
O12 Cd1 C161 124.5(3) . 4_565 ?
O29 Cd1 N5A 111.6(7) 4_565 . ?
O29 Cd1 C161 27.5(2) 4_565 4_565 ?
O30 Cd1 O1 87.8(2) 4_565 4_565 ?
O30 Cd1 O29 55.0(2) 4_565 4_565 ?
O30 Cd1 N5A 90.0(7) 4_565 . ?
O30 Cd1 C161 27.6(2) 4_565 4_565 ?
N5A Cd1 C161 103.5(7) . 4_565 ?
N5B Cd1 C161 84.2(7) . 4_565 ?
O1 Cd2 O17 82.52(19) 4_565 4_566 ?
O1 Cd2 N4 179.2(2) 4_565 . ?
O3 Cd2 O1 88.6(2) 4_565 4_565 ?
O3 Cd2 O17 79.7(2) 4_565 4_566 ?
O3 Cd2 N4 90.9(2) 4_565 . ?
O11 Cd2 O1 94.3(2) . 4_565 ?
O11 Cd2 O3 172.7(2) . 4_565 ?
O11 Cd2 O17 94.0(2) . 4_566 ?
O11 Cd2 N4 86.2(2) . . ?
O13 Cd2 O1 91.1(2) . 4_565 ?
O13 Cd2 O3 92.4(2) . 4_565 ?
O13 Cd2 O11 94.2(2) . . ?
O13 Cd2 O17 169.93(19) . 4_566 ?
O13 Cd2 N4 89.5(2) . . ?
N4 Cd2 O17 96.9(2) . 4_566 ?
O2 Cd3 O3 80.4(3) . . ?
O2 Cd3 O4 107.4(3) . . ?
O2 Cd3 O17 92.6(2) . 1_556 ?
O2 Cd3 O18 147.5(2) . 1_556 ?
O2 Cd3 O38 88.8(3) . 4_576 ?
O2 Cd3 O39 87.5(2) . 4_576 ?
O2 Cd3 C2 94.6(3) . . ?
O2 Cd3 C63 120.2(3) . 1_556 ?
O2 Cd3 C118 86.9(3) . 4_576 ?
O3 Cd3 C2 27.1(2) . . ?
O3 Cd3 C63 80.6(2) . 1_556 ?
O3 Cd3 C118 159.6(2) . 4_576 ?
O4 Cd3 O3 53.74(19) . . ?
O4 Cd3 O17 117.03(18) . 1_556 ?
O4 Cd3 O18 91.3(3) . 1_556 ?
O4 Cd3 O38 141.9(2) . 4_576 ?
O4 Cd3 O39 89.66(19) . 4_576 ?
O4 Cd3 C2 26.7(2) . . ?
O4 Cd3 C63 105.3(2) . 1_556 ?
O4 Cd3 C118 116.6(2) . 4_576 ?
O17 Cd3 O3 73.14(16) 1_556 . ?
O17 Cd3 C2 95.28(18) 1_556 . ?
O17 Cd3 C63 27.5(2) 1_556 1_556 ?
O17 Cd3 C118 123.7(2) 1_556 4_576 ?
O18 Cd3 O3 90.4(2) 1_556 . ?
O18 Cd3 O17 54.9(2) 1_556 1_556 ?
O18 Cd3 O38 92.4(2) 1_556 4_576 ?
O18 Cd3 C2 90.7(2) 1_556 . ?
O18 Cd3 C63 27.3(2) 1_556 1_556 ?
O18 Cd3 C118 108.6(2) 1_556 4_576 ?
O38 Cd3 O3 163.9(2) 4_576 . ?
O38 Cd3 O17 95.66(18) 4_576 1_556 ?
O38 Cd3 C2 168.4(2) 4_576 . ?
O38 Cd3 C63 94.9(2) 4_576 1_556 ?
O38 Cd3 C118 28.1(2) 4_576 4_576 ?
O39 Cd3 O3 134.43(19) 4_576 . ?
O39 Cd3 O17 151.74(17) 4_576 1_556 ?
O39 Cd3 O18 119.7(2) 4_576 1_556 ?
O39 Cd3 O38 56.1(2) 4_576 4_576 ?
O39 Cd3 C2 112.9(2) 4_576 . ?
O39 Cd3 C63 141.0(2) 4_576 1_556 ?
O39 Cd3 C118 28.0(2) 4_576 4_576 ?
C63 Cd3 C2 93.0(2) 1_556 . ?
C118 Cd3 C2 140.9(2) 4_576 . ?
C118 Cd3 C63 119.8(2) 4_576 1_556 ?
O19 Cd4 O7 99.14(18) . 4_565 ?
O19 Cd4 O21 96.4(2) . . ?
O19 Cd4 O36 175.12(17) . 4_576 ?
O19 Cd4 N13 89.6(2) . . ?
O21 Cd4 O7 164.25(18) . 4_565 ?
O21 Cd4 O36 85.60(19) . 4_576 ?
O23 Cd4 O7 77.16(16) . 4_565 ?
O23 Cd4 O19 96.20(17) . . ?
O23 Cd4 O21 103.90(18) . . ?
O23 Cd4 O36 78.97(16) . 4_576 ?
O23 Cd4 N13 162.6(2) . . ?
O36 Cd4 O7 79.15(17) 4_576 4_565 ?
N13 Cd4 O7 85.8(2) . 4_565 ?
N13 Cd4 O21 91.7(2) . . ?
N13 Cd4 O36 94.9(2) . 4_576 ?
O20 Cd5 O32 174.0(3) . . ?
O20 Cd5 N11 93.0(4) . . ?
O20 Cd5 N9 89.3(3) . . ?
O20 Cd5 N10 90.2(4) . . ?
O23 Cd5 O20 94.2(2) . . ?
O23 Cd5 O32 85.4(2) . . ?
O23 Cd5 N11 99.6(4) . . ?
O23 Cd5 N9 90.2(2) . . ?
O23 Cd5 N10 171.7(4) . . ?
O32 Cd5 N11 93.0(4) . . ?
O32 Cd5 N9 84.7(3) . . ?
O32 Cd5 N10 89.5(4) . . ?
N11 Cd5 N9 169.8(4) . . ?
N11 Cd5 N10 87.1(5) . . ?
N9 Cd5 N10 82.9(4) . . ?
O22 Cd6 O27 163.4(2) . 4_575 ?
O22 Cd6 N12 92.6(2) . . ?
O23 Cd6 O22 84.51(19) . . ?
O23 Cd6 O27 88.1(2) . 4_575 ?
O23 Cd6 O31 110.19(19) . . ?
O23 Cd6 N12 153.64(18) . . ?
O31 Cd6 O22 97.0(2) . . ?
O31 Cd6 O27 99.5(2) . 4_575 ?
O31 Cd6 N12 96.2(2) . . ?
N12 Cd6 O27 87.4(2) . 4_575 ?
O7 Cd7 O27 111.57(18) 1_564 1_554 ?
O7 Cd7 C23 27.7(2) 1_564 1_564 ?
O8 Cd7 O7 55.43(19) 1_564 1_564 ?
O8 Cd7 O26 122.3(3) 1_564 1_554 ?
O8 Cd7 O27 166.9(2) 1_564 1_554 ?
O8 Cd7 C23 27.7(2) 1_564 1_564 ?
O26 Cd7 O7 93.8(2) 1_554 1_564 ?
O26 Cd7 O27 52.2(2) 1_554 1_554 ?
O26 Cd7 C23 109.7(2) 1_554 1_564 ?
O27 Cd7 C23 139.2(2) 1_554 1_564 ?
O35 Cd7 O7 108.05(18) . 1_564 ?
O35 Cd7 O8 97.5(3) . 1_564 ?
O35 Cd7 O26 140.1(2) . 1_554 ?
O35 Cd7 O27 88.2(2) . 1_554 ?
O35 Cd7 C23 104.5(2) . 1_564 ?
O35 Cd7 N20 88.8(4) . . ?
N20 Cd7 O7 148.9(4) . 1_564 ?
N20 Cd7 O8 97.5(4) . 1_564 ?
N20 Cd7 O26 88.8(4) . 1_554 ?
N20 Cd7 O27 94.4(4) . 1_554 ?
N20 Cd7 C23 123.8(4) . 1_564 ?
Cd2 O1 Cd1 104.17(19) 4_666 4_666 ?
C1 O1 Cd1 121.4(6) . 4_666 ?
C1 O1 Cd2 131.1(6) . 4_666 ?
C1 O2 Cd3 131.7(6) . . ?
Cd2 O3 Cd3 99.02(18) 4_666 . ?
C2 O3 Cd2 164.4(6) . 4_666 ?
C2 O3 Cd3 87.3(4) . . ?
C2 O4 Cd3 97.8(5) . . ?
Cd7 O7 Cd4 108.66(16) 1_546 4_666 ?
C23 O7 Cd4 133.0(5) . 4_666 ?
C23 O7 Cd7 88.8(4) . 1_546 ?
C23 O8 Cd7 94.1(5) . 1_546 ?
C31 O10 Cd1 126.9(5) . . ?
C31 O11 Cd2 142.8(5) . . ?
C42 O12 Cd1 134.2(6) . . ?
C42 O13 Cd2 135.1(5) . . ?
Cd2 O17 Cd3 99.39(18) 4_665 1_554 ?
C63 O17 Cd2 123.7(4) . 4_665 ?
C63 O17 Cd3 88.0(5) . 1_554 ?
C63 O18 Cd3 94.7(5) . 1_554 ?
C71 O19 Cd4 136.7(5) . . ?
C71 O20 Cd5 134.3(5) . . ?
C132 O21 Cd4 121.9(5) . . ?
C132 O22 Cd6 135.1(5) . . ?
Cd4 O23 Cd5 119.84(19) . . ?
Cd4 O23 Cd6 104.53(17) . . ?
Cd6 O23 Cd5 115.02(18) . . ?
C153 O26 Cd7 97.6(5) . 1_556 ?
Cd6 O27 Cd7 108.9(2) 4_676 1_556 ?
C153 O27 Cd6 124.1(6) . 4_676 ?
C153 O27 Cd7 86.9(5) . 1_556 ?
C161 O29 Cd1 89.5(5) . 4_666 ?
C161 O30 Cd1 92.6(5) . 4_666 ?
C97 O31 Cd6 120.0(5) . . ?
C97 O32 Cd5 146.8(6) . . ?
C126 O35 Cd7 107.5(5) . . ?
C126 O36 Cd4 147.1(4) . 4_675 ?
C118 O38 Cd3 90.3(5) . 4_675 ?
C118 O39 Cd3 92.1(5) . 4_675 ?
C9 N1 C6 127.5(6) . . ?
C16 N2 C17 124.7(6) . . ?
C24 N3 C25 123.2(6) . . ?
C32A N4 Cd2 115.6(8) . . ?
C32B N4 Cd2 127.4(16) . . ?
C36A N4 Cd2 123.0(9) . . ?
C36A N4 C32A 121.3(12) . . ?
C36B N4 Cd2 126.3(18) . . ?
C36B N4 C32B 106(2) . . ?
C37A N5A Cd1 121.5(14) . . ?
C37A N5A C41A 120.0 . . ?
C41A N5A Cd1 116.0(14) . . ?
N5A C37A C38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C40A C41A N5A 120.0 . . ?
C49 N6 C46 127.5(5) . . ?
C56 N7 C57 125.0(6) . . ?
C64 N8 C65 125.5(6) . . ?
C92 N11 Cd5 120.1(8) . . ?
C92 N11 C96 120.0 . . ?
C96 N11 Cd5 117.4(8) . . ?
N11 C92 C93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C94 C95 C96 120.0 . . ?
C95 C96 N11 120.0 . . ?
C87 N12 Cd6 121.6(3) . . ?
C87 N12 C91 120.0 . . ?
C91 N12 Cd6 117.5(3) . . ?
C88 C87 N12 120.0 . . ?
C87 C88 C89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C89 C90 C91 120.0 . . ?
C90 C91 N12 120.0 . . ?
C72B N13 Cd4 122.1(4) . . ?
C72B N13 C76B 120.0 . . ?
C76B N13 Cd4 117.7(4) . . ?
N13 C72B C73B 120.0 . . ?
C74B C73B C72B 120.0 . . ?
C73B C74B C75B 120.0 . . ?
C76B C75B C74B 120.0 . . ?
C75B C76B N13 120.0 . . ?
C139 N14 C136 127.1(6) . . ?
C146 N15 C147 126.8(5) . . ?
C154 N16 C155 127.3(6) . . ?
C104 N17 C101 127.2(6) . . ?
C111 N18 C112 126.8(5) . . ?
C119 N19 C120 126.6(5) . . ?
O2 C1 O1 128.1(10) . . ?
O3 C2 Cd3 65.7(4) . . ?
O3 C2 C3 119.5(7) . . ?
O4 C2 Cd3 55.5(4) . . ?
O4 C2 O3 121.2(7) . . ?
O4 C2 C3 119.3(7) . . ?
C3 C2 Cd3 174.8(5) . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 C8 119.4(6) . . ?
C8 C3 C2 120.0(7) . . ?
C3 C4 C5 120.9(7) . . ?
C6 C5 C4 120.1(7) . . ?
C5 C6 N1 117.0(6) . . ?
C7 C6 N1 123.3(7) . . ?
C7 C6 C5 119.8(6) . . ?
C6 C7 C8 119.4(7) . . ?
C3 C8 C7 120.4(7) . . ?
O5 C9 N1 125.3(6) . . ?
O5 C9 C10 121.1(6) . . ?
N1 C9 C10 113.7(6) . . ?
C11 C10 C9 121.6(6) . . ?
C15 C10 C9 118.0(6) . . ?
C15 C10 C11 120.3(6) . . ?
C10 C11 C12 120.5(6) . . ?
C11 C12 C13 118.9(6) . . ?
C11 C12 C24 115.4(6) . . ?
C13 C12 C24 125.7(6) . . ?
C14 C13 C12 120.2(6) . . ?
C13 C14 C15 120.6(6) . . ?
C13 C14 C16 121.5(6) . . ?
C15 C14 C16 117.5(5) . . ?
C10 C15 C14 119.5(6) . . ?
O6 C16 N2 124.6(5) . . ?
O6 C16 C14 120.6(6) . . ?
N2 C16 C14 114.8(5) . . ?
C18 C17 N2 117.8(7) . . ?
C22 C17 N2 121.7(7) . . ?
C22 C17 C18 120.4(6) . . ?
C17 C18 C19 119.9(8) . . ?
C20 C19 C18 120.2(8) . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 C23 119.8(7) . . ?
C21 C20 C23 120.7(7) . . ?
C22 C21 C20 119.7(7) . . ?
C17 C22 C21 120.2(7) . . ?
O7 C23 Cd7 63.5(3) . 1_546 ?
O7 C23 O8 121.7(6) . . ?
O7 C23 C20 120.0(7) . . ?
O8 C23 Cd7 58.1(4) . 1_546 ?
O8 C23 C20 118.2(7) . . ?
C20 C23 Cd7 175.4(6) . 1_546 ?
O9 C24 N3 123.8(7) . . ?
O9 C24 C12 118.6(6) . . ?
N3 C24 C12 117.5(6) . . ?
C26 C25 N3 119.1(6) . . ?
C26 C25 C30 118.2(7) . . ?
C30 C25 N3 122.4(7) . . ?
C27 C26 C25 120.8(7) . . ?
C28 C27 C26 121.7(7) . . ?
C27 C28 C29 117.7(7) . . ?
C27 C28 C31 123.4(7) . . ?
C29 C28 C31 118.9(7) . . ?
C30 C29 C28 120.0(7) . . ?
C29 C30 C25 121.3(7) . . ?
O10 C31 C28 116.6(7) . . ?
O11 C31 O10 125.2(7) . . ?
O11 C31 C28 118.2(7) . . ?
N4 C32A C33A 122.1(15) . . ?
N4 C32B C33B 132(3) . . ?
C34A C33A C32A 116.5(19) . . ?
C34A C33B C32B 109(3) . . ?
C33A C34A C35A 119.3(19) . . ?
C33B C34A C35B 128(3) . . ?
C36A C35A C34A 114.9(19) . . ?
C34A C35B C36B 118(4) . . ?
N4 C36A C35A 123.4(18) . . ?
N4 C36B C35B 125(4) . . ?
N5B C41B C40B 120.0 . . ?
C41B N5B Cd1 120.5(14) . . ?
C41B N5B C37B 120.0 . . ?
C37B N5B Cd1 118.2(14) . . ?
C38B C37B N5B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
O12 C42 C43 117.3(8) . . ?
O13 C42 O12 126.1(7) . . ?
O13 C42 C43 116.6(7) . . ?
C44 C43 C42 121.0(7) . . ?
C48 C43 C42 121.1(7) . . ?
C48 C43 C44 117.9(7) . . ?
C45 C44 C43 121.9(7) . . ?
C46 C45 C44 119.1(7) . . ?
C45 C46 N6 124.0(6) . . ?
C45 C46 C47 119.9(6) . . ?
C47 C46 N6 116.0(6) . . ?
C48 C47 C46 120.7(6) . . ?
C47 C48 C43 120.5(7) . . ?
O14 C49 N6 124.5(6) . . ?
O14 C49 C50 120.3(6) . . ?
N6 C49 C50 115.2(5) . . ?
C51 C50 C49 117.5(6) . . ?
C55 C50 C49 123.2(6) . . ?
C55 C50 C51 119.3(5) . . ?
C52 C51 C50 119.5(6) . . ?
C51 C52 C53 122.1(6) . . ?
C51 C52 C56 118.7(5) . . ?
C53 C52 C56 118.8(5) . . ?
C52 C53 C54 118.3(6) . . ?
C53 C54 C64 124.1(6) . . ?
C55 C54 C53 119.6(6) . . ?
C55 C54 C64 116.3(5) . . ?
C50 C55 C54 120.9(6) . . ?
O16 C56 N7 124.6(6) . . ?
O16 C56 C52 120.2(6) . . ?
N7 C56 C52 115.1(6) . . ?
C58 C57 N7 120.7(7) . . ?
C58 C57 C62 121.1(7) . . ?
C62 C57 N7 118.1(7) . . ?
C57 C58 C59 118.2(7) . . ?
C58 C59 C60 121.3(8) . . ?
C59 C60 C63 120.7(8) . . ?
C61 C60 C59 119.2(7) . . ?
C61 C60 C63 120.1(8) . . ?
C60 C61 C62 121.1(8) . . ?
C61 C62 C57 119.2(8) . . ?
O17 C63 Cd3 64.4(4) . 1_554 ?
O17 C63 C60 119.0(8) . . ?
O18 C63 Cd3 57.9(4) . 1_554 ?
O18 C63 O17 122.3(7) . . ?
O18 C63 C60 118.7(8) . . ?
C60 C63 Cd3 175.8(7) . 1_554 ?
O15 C64 N8 123.3(6) . . ?
O15 C64 C54 120.4(6) . . ?
N8 C64 C54 116.3(6) . . ?
C66 C65 N8 117.0(6) . . ?
C70 C65 N8 123.5(6) . . ?
C70 C65 C66 119.5(6) . . ?
C67 C66 C65 120.1(7) . . ?
C66 C67 C68 121.1(7) . . ?
C67 C68 C71 120.7(7) . . ?
C69 C68 C67 118.2(6) . . ?
C69 C68 C71 121.1(7) . . ?
C68 C69 C70 122.0(7) . . ?
C65 C70 C69 118.9(7) . . ?
O19 C71 C68 116.9(6) . . ?
O20 C71 O19 126.5(6) . . ?
O20 C71 C68 116.6(7) . . ?
N9 C81 C80 120.0 . . ?
C81 N9 Cd5 118.5(4) . . ?
C81 N9 C77 120.0 . . ?
C77 N9 Cd5 120.8(4) . . ?
C78 C77 N9 120.0 . . ?
C77 C78 C79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C79 C80 C81 120.0 . . ?
C85 C86 N10 120.0 . . ?
C84 C85 C86 120.0 . . ?
C85 C84 C83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C83 C82 N10 120.0 . . ?
C86 N10 Cd5 111.6(10) . . ?
C82 N10 Cd5 124.5(10) . . ?
C82 N10 C86 120.0 . . ?
O31 C97 C98 118.2(7) . . ?
O32 C97 O31 124.2(7) . . ?
O32 C97 C98 117.3(7) . . ?
C99 C98 C97 119.7(6) . . ?
C103 C98 C97 122.4(7) . . ?
C103 C98 C99 117.9(6) . . ?
C100 C99 C98 120.8(7) . . ?
C101 C100 C99 120.7(7) . . ?
C100 C101 N17 116.0(6) . . ?
C100 C101 C102 119.4(6) . . ?
C102 C101 N17 124.5(6) . . ?
C103 C102 C101 119.6(6) . . ?
C98 C103 C102 121.6(7) . . ?
O33 C104 N17 122.6(5) . . ?
O33 C104 C105 121.3(5) . . ?
N17 C104 C105 116.1(5) . . ?
C106 C105 C104 123.9(5) . . ?
C106 C105 C110 120.2(5) . . ?
C110 C105 C104 115.0(5) . . ?
C105 C106 C107 120.4(5) . . ?
C106 C107 C108 119.0(6) . . ?
C106 C107 C119 117.5(5) . . ?
C108 C107 C119 123.3(5) . . ?
C109 C108 C107 121.5(5) . . ?
C108 C109 C110 119.8(5) . . ?
C108 C109 C111 115.8(5) . . ?
C110 C109 C111 124.3(5) . . ?
C109 C110 C105 119.0(5) . . ?
O37 C111 N18 123.6(6) . . ?
O37 C111 C109 118.7(6) . . ?
N18 C111 C109 117.7(6) . . ?
C113 C112 N18 122.8(6) . . ?
C117 C112 N18 117.9(6) . . ?
C117 C112 C113 119.3(6) . . ?
C114 C113 C112 119.6(7) . . ?
C113 C114 C115 121.5(7) . . ?
C114 C115 C118 120.8(7) . . ?
C116 C115 C114 118.7(6) . . ?
C116 C115 C118 120.4(7) . . ?
C115 C116 C117 120.8(7) . . ?
C112 C117 C116 120.1(6) . . ?
O38 C118 Cd3 61.6(4) . 4_675 ?
O38 C118 O39 121.4(7) . . ?
O38 C118 C115 119.1(7) . . ?
O39 C118 Cd3 59.8(4) . 4_675 ?
O39 C118 C115 119.2(7) . . ?
C115 C118 Cd3 171.0(6) . 4_675 ?
O34 C119 N19 123.3(6) . . ?
O34 C119 C107 120.6(5) . . ?
N19 C119 C107 116.1(5) . . ?
C121 C120 N19 122.2(6) . . ?
C121 C120 C125 120.1(6) . . ?
C125 C120 N19 117.7(6) . . ?
C120 C121 C122 118.9(7) . . ?
C123 C122 C121 122.0(7) . . ?
C122 C123 C126 121.4(7) . . ?
C124 C123 C122 117.8(7) . . ?
C124 C123 C126 120.9(6) . . ?
C123 C124 C125 121.3(6) . . ?
C124 C125 C120 119.9(6) . . ?
O35 C126 C123 117.0(7) . . ?
O36 C126 O35 123.4(6) . . ?
O36 C126 C123 119.6(7) . . ?
N20 C127 C128 120.0 . . ?
C127 N20 Cd7 119.8(6) . . ?
C131 N20 Cd7 120.1(6) . . ?
C131 N20 C127 120.0 . . ?
N20 C131 C130 120.0 . . ?
C129 C130 C131 120.0 . . ?
C130 C129 C128 120.0 . . ?
C129 C128 C127 120.0 . . ?
O21 C132 O22 125.1(6) . . ?
O21 C132 C133 119.3(6) . . ?
O22 C132 C133 115.5(6) . . ?
C134 C133 C132 119.5(6) . . ?
C138 C133 C132 121.7(6) . . ?
C138 C133 C134 118.6(6) . . ?
C135 C134 C133 120.8(6) . . ?
C136 C135 C134 118.7(6) . . ?
C135 C136 N14 122.1(6) . . ?
C137 C136 N14 116.7(6) . . ?
C137 C136 C135 121.0(6) . . ?
C136 C137 C138 120.3(7) . . ?
C133 C138 C137 120.5(7) . . ?
O24 C139 N14 123.1(6) . . ?
O24 C139 C140 119.8(6) . . ?
N14 C139 C140 117.1(5) . . ?
C141 C140 C139 117.1(5) . . ?
C141 C140 C145 119.4(5) . . ?
C145 C140 C139 123.0(5) . . ?
C140 C141 C142 120.5(5) . . ?
C141 C142 C154 124.6(5) . . ?
C143 C142 C141 119.3(6) . . ?
C143 C142 C154 116.1(5) . . ?
C142 C143 C144 121.0(6) . . ?
C143 C144 C145 119.6(5) . . ?
C143 C144 C146 123.9(5) . . ?
C145 C144 C146 116.4(5) . . ?
C144 C145 C140 120.1(6) . . ?
O25 C146 N15 123.3(5) . . ?
O25 C146 C144 120.1(5) . . ?
N15 C146 C144 116.6(5) . . ?
C148 C147 N15 117.9(6) . . ?
C148 C147 C152 117.9(7) . . ?
C152 C147 N15 124.0(6) . . ?
C147 C148 C149 122.5(8) . . ?
C150 C149 C148 119.9(8) . . ?
C149 C150 C151 117.4(7) . . ?
C149 C150 C153 121.5(8) . . ?
C151 C150 C153 121.1(8) . . ?
C150 C151 C152 122.4(9) . . ?
C147 C152 C151 119.1(8) . . ?
O26 C153 C150 120.6(8) . . ?
O27 C153 O26 119.5(7) . . ?
O27 C153 C150 119.7(8) . . ?
O28 C154 N16 122.2(6) . . ?
O28 C154 C142 120.5(6) . . ?
N16 C154 C142 117.3(6) . . ?
C156 C155 N16 116.3(6) . . ?
C156 C155 C160 120.6(6) . . ?
C160 C155 N16 123.1(6) . . ?
C157 C156 C155 120.3(7) . . ?
C158 C157 C156 121.0(7) . . ?
C157 C158 C159 118.7(7) . . ?
C157 C158 C161 120.7(7) . . ?
C159 C158 C161 120.5(7) . . ?
C160 C159 C158 121.4(7) . . ?
C155 C160 C159 118.0(7) . . ?
O29 C161 Cd1 63.1(4) . 4_666 ?
O29 C161 O30 122.5(7) . . ?
O29 C161 C158 119.8(8) . . ?
O30 C161 Cd1 59.8(4) . 4_666 ?
O30 C161 C158 117.5(7) . . ?
C158 C161 Cd1 169.9(7) . 4_666 ?
C178 C179 C180 120.0 . . ?
C177 C178 C179 120.0 . . ?
C178 C177 N21 120.0 . . ?
C177 N21 C181 120.0 . . ?
C180 C181 N21 120.0 . . ?
C181 C180 C179 120.0 . . ?
C163 N23 C162 120.6(10) . . ?
C164 N23 C162 118.7(9) . . ?
C164 N23 C163 120.4(8) . . ?
O40 C164 N23 121.4(7) . . ?
C165 N22 C166 119.5(12) . . ?
C167 N22 C165 123.7(12) . . ?
C167 N22 C166 116.8(10) . . ?
O41 C167 N22 123.1(11) . . ?
O42 C169 C168 123.5(12) . . ?
O42 C169 C170 121.9(12) . . ?
C170 C169 C168 114.7(12) . . ?
O43 C172 C171 113(3) . . ?
O43 C172 C173 132(3) . . ?
C171 C172 C173 113(3) . . ?
O44 C175 C174 125.1(12) . . ?
O44 C175 C176 126.5(12) . . ?
C176 C175 C174 108.3(11) . . ?

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 O1 C1 O2 -174.9(10) 4_666 . . . ?
Cd1 O10 C31 O11 13.6(14) . . . . ?
Cd1 O10 C31 C28 -166.4(6) . . . . ?
Cd1 O12 C42 O13 0.0(16) . . . . ?
Cd1 O12 C42 C43 178.6(6) . . . . ?
Cd1 O29 C161 O30 -6.6(11) 4_666 . . . ?
Cd1 O29 C161 C158 169.0(8) 4_666 . . . ?
Cd1 O30 C161 O29 6.8(11) 4_666 . . . ?
Cd1 O30 C161 C158 -168.9(8) 4_666 . . . ?
Cd1 N5A C37A C38A 161.4(15) . . . . ?
Cd1 N5A C41A C40A -162.4(14) . . . . ?
Cd1 N5B C37B C38B 167.2(17) . . . . ?
Cd2 O1 C1 O2 28.9(18) 4_666 . . . ?
Cd2 O3 C2 Cd3 114(2) 4_666 . . . ?
Cd2 O3 C2 O4 115.4(19) 4_666 . . . ?
Cd2 O3 C2 C3 -67(2) 4_666 . . . ?
Cd2 O11 C31 O10 16.0(16) . . . . ?
Cd2 O11 C31 C28 -164.0(7) . . . . ?
Cd2 O13 C42 O12 -18.4(15) . . . . ?
Cd2 O13 C42 C43 163.0(5) . . . . ?
Cd2 O17 C63 Cd3 -100.0(4) 4_665 . . 1_554 ?
Cd2 O17 C63 O18 -101.2(7) 4_665 . . . ?
Cd2 O17 C63 C60 77.2(8) 4_665 . . . ?
Cd2 N4 C32A C33A -170.7(14) . . . . ?
Cd2 N4 C32B C33B 180(3) . . . . ?
Cd2 N4 C36A C35A 179.1(15) . . . . ?
Cd2 N4 C36B C35B -174(3) . . . . ?
Cd3 O2 C1 O1 3(2) . . . . ?
Cd3 O3 C2 O4 1.1(8) . . . . ?
Cd3 O3 C2 C3 179.2(7) . . . . ?
Cd3 O4 C2 O3 -1.2(9) . . . . ?
Cd3 O4 C2 C3 -179.3(7) . . . . ?
Cd3 O17 C63 O18 -1.2(7) 1_554 . . . ?
Cd3 O17 C63 C60 177.2(6) 1_554 . . . ?
Cd3 O18 C63 O17 1.3(8) 1_554 . . . ?
Cd3 O18 C63 C60 -177.1(6) 1_554 . . . ?
Cd3 O38 C118 O39 -3.6(10) 4_675 . . . ?
Cd3 O38 C118 C115 169.7(7) 4_675 . . . ?
Cd3 O39 C118 O38 3.7(10) 4_675 . . . ?
Cd3 O39 C118 C115 -169.6(7) 4_675 . . . ?
Cd4 O7 C23 Cd7 -114.7(5) 4_666 . . 1_546 ?
Cd4 O7 C23 O8 -114.3(9) 4_666 . . . ?
Cd4 O7 C23 C20 68.5(10) 4_666 . . . ?
Cd4 O19 C71 O20 20.5(13) . . . . ?
Cd4 O19 C71 C68 -160.8(5) . . . . ?
Cd4 O21 C132 O22 -11.3(11) . . . . ?
Cd4 O21 C132 C133 167.6(5) . . . . ?
Cd4 O36 C126 O35 89.1(10) 4_675 . . . ?
Cd4 O36 C126 C123 -90.6(9) 4_675 . . . ?
Cd4 N13 C72B C73B 174.6(5) . . . . ?
Cd4 N13 C76B C75B -174.8(5) . . . . ?
Cd5 O20 C71 O19 13.5(14) . . . . ?
Cd5 O20 C71 C68 -165.1(6) . . . . ?
Cd5 O32 C97 O31 -44(2) . . . . ?
Cd5 O32 C97 C98 141.4(10) . . . . ?
Cd5 N11 C92 C93 161.9(8) . . . . ?
Cd5 N11 C96 C95 -162.4(8) . . . . ?
Cd5 N9 C77 C78 -170.3(6) . . . . ?
Cd6 O22 C132 O21 49.2(12) . . . . ?
Cd6 O22 C132 C133 -129.7(6) . . . . ?
Cd6 O27 C153 O26 -92.3(10) 4_676 . . . ?
Cd6 O27 C153 C150 91.4(9) 4_676 . . . ?
Cd6 O31 C97 O32 -4.3(13) . . . . ?
Cd6 O31 C97 C98 170.2(5) . . . . ?
Cd6 N12 C87 C88 168.9(4) . . . . ?
Cd6 N12 C91 C90 -169.3(4) . . . . ?
Cd7 O7 C23 O8 0.4(9) 1_546 . . . ?
Cd7 O7 C23 C20 -176.8(7) 1_546 . . . ?
Cd7 O8 C23 O7 -0.4(10) 1_546 . . . ?
Cd7 O8 C23 C20 176.8(7) 1_546 . . . ?
Cd7 O26 C153 O27 -20.7(10) 1_556 . . . ?
Cd7 O26 C153 C150 155.6(7) 1_556 . . . ?
Cd7 O27 C153 O26 18.5(9) 1_556 . . . ?
Cd7 O27 C153 C150 -157.9(8) 1_556 . . . ?
Cd7 O35 C126 O36 -3.0(8) . . . . ?
Cd7 O35 C126 C123 176.7(4) . . . . ?
Cd7 N20 C131 C130 177.3(11) . . . . ?
O3 C2 C3 C4 176.5(9) . . . . ?
O3 C2 C3 C8 -4.5(12) . . . . ?
O4 C2 C3 C4 -5.4(13) . . . . ?
O4 C2 C3 C8 173.6(8) . . . . ?
O5 C9 C10 C11 -141.4(8) . . . . ?
O5 C9 C10 C15 33.5(11) . . . . ?
O12 C42 C43 C44 8.8(13) . . . . ?
O12 C42 C43 C48 -171.7(8) . . . . ?
O13 C42 C43 C44 -172.4(9) . . . . ?
O13 C42 C43 C48 7.0(12) . . . . ?
O14 C49 C50 C51 36.7(10) . . . . ?
O14 C49 C50 C55 -145.1(8) . . . . ?
O21 C132 C133 C134 -15.6(11) . . . . ?
O21 C132 C133 C138 169.6(8) . . . . ?
O22 C132 C133 C134 163.4(7) . . . . ?
O22 C132 C133 C138 -11.5(12) . . . . ?
O24 C139 C140 C141 13.1(10) . . . . ?
O24 C139 C140 C145 -158.9(7) . . . . ?
O31 C97 C98 C99 -174.3(8) . . . . ?
O31 C97 C98 C103 5.5(13) . . . . ?
O32 C97 C98 C99 0.7(13) . . . . ?
O32 C97 C98 C103 -179.6(9) . . . . ?
O33 C104 C105 C106 -160.7(7) . . . . ?
O33 C104 C105 C110 8.4(10) . . . . ?
N1 C6 C7 C8 177.7(8) . . . . ?
N1 C9 C10 C11 39.0(10) . . . . ?
N1 C9 C10 C15 -146.1(7) . . . . ?
N2 C17 C18 C19 175.1(9) . . . . ?
N2 C17 C22 C21 -175.5(7) . . . . ?
N3 C25 C26 C27 -178.5(8) . . . . ?
N3 C25 C30 C29 179.0(9) . . . . ?
N4 C32A C33A C34A -18(3) . . . . ?
N4 C32B C33B C34A -10(5) . . . . ?
N5A C37A C38A C39A 0.0 . . . . ?
C37A N5A C41A C40A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A N5A 0.0 . . . . ?
C41A N5A C37A C38A 0.0 . . . . ?
N6 C46 C47 C48 177.7(7) . . . . ?
N6 C49 C50 C51 -141.7(7) . . . . ?
N6 C49 C50 C55 36.5(10) . . . . ?
N7 C57 C58 C59 -176.0(7) . . . . ?
N7 C57 C62 C61 174.7(8) . . . . ?
N8 C65 C66 C67 -179.9(8) . . . . ?
N8 C65 C70 C69 -179.3(9) . . . . ?
N11 C92 C93 C94 0.0 . . . . ?
C92 N11 C96 C95 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 N11 0.0 . . . . ?
C96 N11 C92 C93 0.0 . . . . ?
N12 C87 C88 C89 0.0 . . . . ?
C87 N12 C91 C90 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 N12 0.0 . . . . ?
C91 N12 C87 C88 0.0 . . . . ?
N13 C72B C73B C74B 0.0 . . . . ?
C72B N13 C76B C75B 0.0 . . . . ?
C72B C73B C74B C75B 0.0 . . . . ?
C73B C74B C75B C76B 0.0 . . . . ?
C74B C75B C76B N13 0.0 . . . . ?
C76B N13 C72B C73B 0.0 . . . . ?
N14 C136 C137 C138 -173.9(8) . . . . ?
N14 C139 C140 C141 -170.0(7) . . . . ?
N14 C139 C140 C145 18.0(10) . . . . ?
N15 C147 C148 C149 -175.3(11) . . . . ?
N15 C147 C152 C151 178.1(12) . . . . ?
N16 C155 C156 C157 -178.8(7) . . . . ?
N16 C155 C160 C159 177.7(8) . . . . ?
N17 C101 C102 C103 177.9(7) . . . . ?
N17 C104 C105 C106 16.3(10) . . . . ?
N17 C104 C105 C110 -174.6(6) . . . . ?
N18 C112 C113 C114 -179.8(8) . . . . ?
N18 C112 C117 C116 179.0(7) . . . . ?
N19 C120 C121 C122 179.5(8) . . . . ?
N19 C120 C125 C124 -179.5(6) . . . . ?
C2 C3 C4 C5 179.9(9) . . . . ?
C2 C3 C8 C7 -179.0(8) . . . . ?
C3 C4 C5 C6 -1.6(16) . . . . ?
C4 C3 C8 C7 -0.1(14) . . . . ?
C4 C5 C6 N1 -176.9(9) . . . . ?
C4 C5 C6 C7 1.4(15) . . . . ?
C5 C6 C7 C8 -0.5(13) . . . . ?
C6 N1 C9 O5 4.8(14) . . . . ?
C6 N1 C9 C10 -175.6(7) . . . . ?
C6 C7 C8 C3 -0.2(14) . . . . ?
C8 C3 C4 C5 1.0(15) . . . . ?
C9 N1 C6 C5 -165.5(9) . . . . ?
C9 N1 C6 C7 16.3(13) . . . . ?
C9 C10 C11 C12 178.9(7) . . . . ?
C9 C10 C15 C14 -177.5(6) . . . . ?
C10 C11 C12 C13 -2.6(11) . . . . ?
C10 C11 C12 C24 179.8(7) . . . . ?
C11 C10 C15 C14 -2.6(11) . . . . ?
C11 C12 C13 C14 -0.5(11) . . . . ?
C11 C12 C24 O9 2.3(11) . . . . ?
C11 C12 C24 N3 -175.9(7) . . . . ?
C12 C13 C14 C15 2.0(11) . . . . ?
C12 C13 C14 C16 -170.2(6) . . . . ?
C13 C12 C24 O9 -175.1(8) . . . . ?
C13 C12 C24 N3 6.7(11) . . . . ?
C13 C14 C15 C10 -0.5(11) . . . . ?
C13 C14 C16 O6 133.7(7) . . . . ?
C13 C14 C16 N2 -46.3(9) . . . . ?
C15 C10 C11 C12 4.1(11) . . . . ?
C15 C14 C16 O6 -38.7(10) . . . . ?
C15 C14 C16 N2 141.3(7) . . . . ?
C16 N2 C17 C18 138.4(9) . . . . ?
C16 N2 C17 C22 -44.0(12) . . . . ?
C16 C14 C15 C10 172.0(6) . . . . ?
C17 N2 C16 O6 -6.7(12) . . . . ?
C17 N2 C16 C14 173.3(7) . . . . ?
C17 C18 C19 C20 2.0(17) . . . . ?
C18 C17 C22 C21 2.1(13) . . . . ?
C18 C19 C20 C21 -0.8(16) . . . . ?
C18 C19 C20 C23 179.4(10) . . . . ?
C19 C20 C21 C22 0.3(13) . . . . ?
C19 C20 C23 O7 -174.1(9) . . . . ?
C19 C20 C23 O8 8.6(14) . . . . ?
C20 C21 C22 C17 -0.9(12) . . . . ?
C21 C20 C23 O7 6.1(13) . . . . ?
C21 C20 C23 O8 -171.1(9) . . . . ?
C22 C17 C18 C19 -2.6(15) . . . . ?
C23 C20 C21 C22 -180.0(8) . . . . ?
C24 N3 C25 C26 144.1(8) . . . . ?
C24 N3 C25 C30 -41.2(13) . . . . ?
C24 C12 C13 C14 176.9(7) . . . . ?
C25 N3 C24 O9 2.7(13) . . . . ?
C25 N3 C24 C12 -179.3(7) . . . . ?
C25 C26 C27 C28 -1.6(14) . . . . ?
C26 C25 C30 C29 -6.2(14) . . . . ?
C26 C27 C28 C29 -3.9(14) . . . . ?
C26 C27 C28 C31 177.4(8) . . . . ?
C27 C28 C29 C30 4.2(14) . . . . ?
C27 C28 C31 O10 -14.9(14) . . . . ?
C27 C28 C31 O11 165.0(9) . . . . ?
C28 C29 C30 C25 0.8(15) . . . . ?
C29 C28 C31 O10 166.3(9) . . . . ?
C29 C28 C31 O11 -13.7(13) . . . . ?
C30 C25 C26 C27 6.6(13) . . . . ?
C31 C28 C29 C30 -177.0(9) . . . . ?
C32A N4 C36A C35A -2(3) . . . . ?
C32A C33A C34A C35A 17(3) . . . . ?
C32B N4 C36B C35B 4(5) . . . . ?
C32B C33B C34A C35B 13(5) . . . . ?
C33A C34A C35A C36A -10(3) . . . . ?
C33B C34A C35B C36B -9(6) . . . . ?
C34A C35A C36A N4 2(3) . . . . ?
C34A C35B C36B N4 -2(7) . . . . ?
C36A N4 C32A C33A 11(2) . . . . ?
C36B N4 C32B C33B 2(4) . . . . ?
C41B N5B C37B C38B 0.0 . . . . ?
N5B C41B C40B C39B 0.0 . . . . ?
N5B C37B C38B C39B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C40B C41B N5B Cd1 -166.9(18) . . . . ?
C40B C41B N5B C37B 0.0 . . . . ?
C42 C43 C44 C45 177.4(9) . . . . ?
C42 C43 C48 C47 -178.0(8) . . . . ?
C43 C44 C45 C46 1.3(16) . . . . ?
C44 C43 C48 C47 1.5(12) . . . . ?
C44 C45 C46 N6 -178.1(9) . . . . ?
C44 C45 C46 C47 0.1(14) . . . . ?
C45 C46 C47 C48 -0.7(13) . . . . ?
C46 N6 C49 O14 -6.3(12) . . . . ?
C46 N6 C49 C50 172.0(7) . . . . ?
C46 C47 C48 C43 -0.1(12) . . . . ?
C48 C43 C44 C45 -2.1(15) . . . . ?
C49 N6 C46 C45 4.8(13) . . . . ?
C49 N6 C46 C47 -173.5(7) . . . . ?
C49 C50 C51 C52 173.7(6) . . . . ?
C49 C50 C55 C54 -174.7(7) . . . . ?
C50 C51 C52 C53 1.4(11) . . . . ?
C50 C51 C52 C56 174.0(6) . . . . ?
C51 C50 C55 C54 3.4(11) . . . . ?
C51 C52 C53 C54 3.0(11) . . . . ?
C51 C52 C56 O16 -51.4(9) . . . . ?
C51 C52 C56 N7 130.8(7) . . . . ?
C52 C53 C54 C55 -4.1(10) . . . . ?
C52 C53 C54 C64 178.2(7) . . . . ?
C53 C52 C56 O16 121.5(7) . . . . ?
C53 C52 C56 N7 -56.3(9) . . . . ?
C53 C54 C55 C50 1.0(11) . . . . ?
C53 C54 C64 O15 -172.7(8) . . . . ?
C53 C54 C64 N8 6.3(11) . . . . ?
C55 C50 C51 C52 -4.6(10) . . . . ?
C55 C54 C64 O15 9.7(11) . . . . ?
C55 C54 C64 N8 -171.4(7) . . . . ?
C56 N7 C57 C58 -42.5(11) . . . . ?
C56 N7 C57 C62 141.3(8) . . . . ?
C56 C52 C53 C54 -169.6(6) . . . . ?
C57 N7 C56 O16 -5.4(12) . . . . ?
C57 N7 C56 C52 172.2(7) . . . . ?
C57 C58 C59 C60 0.8(13) . . . . ?
C58 C57 C62 C61 -1.5(13) . . . . ?
C58 C59 C60 C61 -0.2(13) . . . . ?
C58 C59 C60 C63 179.3(8) . . . . ?
C59 C60 C61 C62 -1.3(14) . . . . ?
C59 C60 C63 O17 8.6(11) . . . . ?
C59 C60 C63 O18 -172.9(8) . . . . ?
C60 C61 C62 C57 2.1(15) . . . . ?
C61 C60 C63 O17 -171.9(8) . . . . ?
C61 C60 C63 O18 6.6(12) . . . . ?
C62 C57 C58 C59 0.1(12) . . . . ?
C63 C60 C61 C62 179.2(8) . . . . ?
C64 N8 C65 C66 155.5(8) . . . . ?
C64 N8 C65 C70 -27.4(13) . . . . ?
C64 C54 C55 C50 178.8(7) . . . . ?
C65 N8 C64 O15 -2.5(13) . . . . ?
C65 N8 C64 C54 178.6(7) . . . . ?
C65 C66 C67 C68 -0.2(15) . . . . ?
C66 C65 C70 C69 -2.3(15) . . . . ?
C66 C67 C68 C69 -3.2(14) . . . . ?
C66 C67 C68 C71 177.3(8) . . . . ?
C67 C68 C69 C70 3.8(15) . . . . ?
C67 C68 C71 O19 179.4(8) . . . . ?
C67 C68 C71 O20 -1.8(12) . . . . ?
C68 C69 C70 C65 -1.2(16) . . . . ?
C69 C68 C71 O19 -0.2(12) . . . . ?
C69 C68 C71 O20 178.6(9) . . . . ?
C70 C65 C66 C67 2.9(14) . . . . ?
C71 C68 C69 C70 -176.6(9) . . . . ?
C81 N9 C77 C78 0.0 . . . . ?
N9 C81 C80 C79 0.0 . . . . ?
N9 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C80 C81 N9 Cd5 170.5(5) . . . . ?
C80 C81 N9 C77 0.0 . . . . ?
C86 C85 C84 C83 0.0 . . . . ?
C85 C86 N10 Cd5 -158.6(8) . . . . ?
C85 C86 N10 C82 0.0 . . . . ?
C85 C84 C83 C82 0.0 . . . . ?
C84 C83 C82 N10 0.0 . . . . ?
C83 C82 N10 Cd5 155.7(10) . . . . ?
C83 C82 N10 C86 0.0 . . . . ?
N10 C86 C85 C84 0.0 . . . . ?
C97 C98 C99 C100 179.8(9) . . . . ?
C97 C98 C103 C102 179.1(8) . . . . ?
C98 C99 C100 C101 1.7(15) . . . . ?
C99 C98 C103 C102 -1.1(13) . . . . ?
C99 C100 C101 N17 -179.2(8) . . . . ?
C99 C100 C101 C102 -2.3(13) . . . . ?
C100 C101 C102 C103 1.2(12) . . . . ?
C101 N17 C104 O33 18.1(11) . . . . ?
C101 N17 C104 C105 -158.8(6) . . . . ?
C101 C102 C103 C98 0.5(13) . . . . ?
C103 C98 C99 C100 0.0(14) . . . . ?
C104 N17 C101 C100 162.5(7) . . . . ?
C104 N17 C101 C102 -14.3(12) . . . . ?
C104 C105 C106 C107 168.4(6) . . . . ?
C104 C105 C110 C109 -171.8(6) . . . . ?
C105 C106 C107 C108 0.8(10) . . . . ?
C105 C106 C107 C119 -174.0(6) . . . . ?
C106 C105 C110 C109 -2.2(10) . . . . ?
C106 C107 C108 C109 1.0(11) . . . . ?
C106 C107 C119 O34 14.5(10) . . . . ?
C106 C107 C119 N19 -165.0(6) . . . . ?
C107 C108 C109 C110 -3.4(11) . . . . ?
C107 C108 C109 C111 178.4(6) . . . . ?
C108 C107 C119 O34 -160.0(7) . . . . ?
C108 C107 C119 N19 20.5(10) . . . . ?
C108 C109 C110 C105 4.0(11) . . . . ?
C108 C109 C111 O37 -3.6(11) . . . . ?
C108 C109 C111 N18 177.2(7) . . . . ?
C110 C105 C106 C107 -0.1(11) . . . . ?
C110 C109 C111 O37 178.3(8) . . . . ?
C110 C109 C111 N18 -0.9(11) . . . . ?
C111 N18 C112 C113 11.5(12) . . . . ?
C111 N18 C112 C117 -170.0(7) . . . . ?
C111 C109 C110 C105 -178.0(7) . . . . ?
C112 N18 C111 O37 2.4(13) . . . . ?
C112 N18 C111 C109 -178.5(7) . . . . ?
C112 C113 C114 C115 1.0(15) . . . . ?
C113 C112 C117 C116 -2.4(12) . . . . ?
C113 C114 C115 C116 -2.8(14) . . . . ?
C113 C114 C115 C118 177.6(9) . . . . ?
C114 C115 C116 C117 2.0(13) . . . . ?
C114 C115 C118 O38 -170.0(9) . . . . ?
C114 C115 C118 O39 3.5(13) . . . . ?
C115 C116 C117 C112 0.6(13) . . . . ?
C116 C115 C118 O38 10.4(13) . . . . ?
C116 C115 C118 O39 -176.1(8) . . . . ?
C117 C112 C113 C114 1.7(13) . . . . ?
C118 C115 C116 C117 -178.3(8) . . . . ?
C119 N19 C120 C121 25.5(11) . . . . ?
C119 N19 C120 C125 -156.0(7) . . . . ?
C119 C107 C108 C109 175.5(7) . . . . ?
C120 N19 C119 O34 0.6(11) . . . . ?
C120 N19 C119 C107 -179.9(6) . . . . ?
C120 C121 C122 C123 -0.2(15) . . . . ?
C121 C120 C125 C124 -1.0(11) . . . . ?
C121 C122 C123 C124 -0.6(14) . . . . ?
C121 C122 C123 C126 177.6(9) . . . . ?
C122 C123 C124 C125 0.6(11) . . . . ?
C122 C123 C126 O35 15.9(11) . . . . ?
C122 C123 C126 O36 -164.4(8) . . . . ?
C123 C124 C125 C120 0.2(11) . . . . ?
C124 C123 C126 O35 -166.0(7) . . . . ?
C124 C123 C126 O36 13.7(10) . . . . ?
C125 C120 C121 C122 1.1(13) . . . . ?
C126 C123 C124 C125 -177.6(6) . . . . ?
C127 N20 C131 C130 0.0 . . . . ?
N20 C127 C128 C129 0.0 . . . . ?
N20 C131 C130 C129 0.0 . . . . ?
C131 C130 C129 C128 0.0 . . . . ?
C130 C129 C128 C127 0.0 . . . . ?
C128 C127 N20 Cd7 -177.3(11) . . . . ?
C128 C127 N20 C131 0.0 . . . . ?
C132 C133 C134 C135 -175.2(7) . . . . ?
C132 C133 C138 C137 175.2(8) . . . . ?
C133 C134 C135 C136 0.5(12) . . . . ?
C134 C133 C138 C137 0.3(14) . . . . ?
C134 C135 C136 N14 173.8(7) . . . . ?
C134 C135 C136 C137 -1.1(13) . . . . ?
C135 C136 C137 C138 1.2(14) . . . . ?
C136 N14 C139 O24 9.0(12) . . . . ?
C136 N14 C139 C140 -167.8(7) . . . . ?
C136 C137 C138 C133 -0.8(15) . . . . ?
C138 C133 C134 C135 -0.2(12) . . . . ?
C139 N14 C136 C135 21.1(12) . . . . ?
C139 N14 C136 C137 -163.8(8) . . . . ?
C139 C140 C141 C142 -173.5(6) . . . . ?
C139 C140 C145 C144 170.3(6) . . . . ?
C140 C141 C142 C143 3.0(10) . . . . ?
C140 C141 C142 C154 -178.5(7) . . . . ?
C141 C140 C145 C144 -1.5(10) . . . . ?
C141 C142 C143 C144 -2.0(11) . . . . ?
C141 C142 C154 O28 -180.0(8) . . . . ?
C141 C142 C154 N16 0.7(11) . . . . ?
C142 C143 C144 C145 -0.7(11) . . . . ?
C142 C143 C144 C146 177.5(7) . . . . ?
C143 C142 C154 O28 -1.4(12) . . . . ?
C143 C142 C154 N16 179.3(7) . . . . ?
C143 C144 C145 C140 2.4(10) . . . . ?
C143 C144 C146 O25 -166.1(7) . . . . ?
C143 C144 C146 N15 13.6(10) . . . . ?
C145 C140 C141 C142 -1.2(10) . . . . ?
C145 C144 C146 O25 12.1(10) . . . . ?
C145 C144 C146 N15 -168.2(6) . . . . ?
C146 N15 C147 C148 176.3(9) . . . . ?
C146 N15 C147 C152 -9.4(14) . . . . ?
C146 C144 C145 C140 -175.9(6) . . . . ?
C147 N15 C146 O25 4.4(12) . . . . ?
C147 N15 C146 C144 -175.3(6) . . . . ?
C147 C148 C149 C150 -4(2) . . . . ?
C148 C147 C152 C151 -8(2) . . . . ?
C148 C149 C150 C151 -3.7(18) . . . . ?
C148 C149 C150 C153 175.6(11) . . . . ?
C149 C150 C151 C152 6(2) . . . . ?
C149 C150 C153 O26 -179.5(10) . . . . ?
C149 C150 C153 O27 -3.2(15) . . . . ?
C150 C151 C152 C147 0(2) . . . . ?
C151 C150 C153 O26 -0.2(16) . . . . ?
C151 C150 C153 O27 176.1(11) . . . . ?
C152 C147 C148 C149 10.0(19) . . . . ?
C153 C150 C151 C152 -173.4(13) . . . . ?
C154 N16 C155 C156 -169.3(8) . . . . ?
C154 N16 C155 C160 10.9(13) . . . . ?
C154 C142 C143 C144 179.3(7) . . . . ?
C155 N16 C154 O28 4.4(13) . . . . ?
C155 N16 C154 C142 -176.3(7) . . . . ?
C155 C156 C157 C158 0.6(13) . . . . ?
C156 C155 C160 C159 -2.1(13) . . . . ?
C156 C157 C158 C159 -1.1(13) . . . . ?
C156 C157 C158 C161 177.1(8) . . . . ?
C157 C158 C159 C160 0.0(14) . . . . ?
C157 C158 C161 Cd1 -68(4) . . . 4_666 ?
C157 C158 C161 O29 -171.7(9) . . . . ?
C157 C158 C161 O30 4.2(14) . . . . ?
C158 C159 C160 C155 1.6(14) . . . . ?
C159 C158 C161 Cd1 110(3) . . . 4_666 ?
C159 C158 C161 O29 6.5(14) . . . . ?
C159 C158 C161 O30 -177.6(9) . . . . ?
C160 C155 C156 C157 1.0(13) . . . . ?
C161 C158 C159 C160 -178.2(9) . . . . ?
C179 C178 C177 N21 0.0 . . . . ?
C178 C179 C180 C181 0.0 . . . . ?
C178 C177 N21 C181 0.0 . . . . ?
C177 N21 C181 C180 0.0 . . . . ?
N21 C181 C180 C179 0.0 . . . . ?
C180 C179 C178 C177 0.0 . . . . ?
C162 N23 C164 O40 -176.9(11) . . . . ?
C163 N23 C164 O40 -2.0(18) . . . . ?
C165 N22 C167 O41 -3(2) . . . . ?
C166 N22 C167 O41 176.6(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.571 0.000 0.500 361.4 73.4 ?
2 -0.048 0.053 0.290 60.2 10.3 ?
3 0.000 0.500 0.500 1671.4 404.7 ?
4 -0.129 0.500 0.000 361.4 73.4 ?
5 0.048 0.947 0.710 60.2 10.3 ?
6 0.500 0.000 0.000 1671.4 404.7 ?
7 0.452 0.447 0.790 60.2 10.3 ?
8 0.548 0.553 0.210 60.2 10.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.839
_oxdiff_exptl_absorpt_empirical_full_min 0.596
####################################################################### 
# 
# 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_xstr1343_auto
_database_code_depnum_ccdc_archive 'CCDC 2243755'
loop_
_audit_author_name
_audit_author_address
'Faiza Habib'
;University college London
United Kingdom
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_xstr1343_auto       
;
PROBLEM: Check Calcd Resid. Dens.  0.56Ang From O20             4.88 eA-3  
RESPONSE: Residual electron density is due to the radiaton absorbed by the 
heavy atom
;
_vrf_PLAT975_xstr1343_auto       
;
PROBLEM: Check Calcd Resid. Dens.  0.56Ang From O20     .       4.88 eA-3  
RESPONSE: Residual electron density is due to the radiaton absorbed by the 
heavy atom
;
_vrf_PLAT201_xstr1343_auto       
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: O20 is disorderd and therefore isotropically refined.
;
_vrf_PLAT973_xstr1343_auto       
;
PROBLEM: Check Calcd Positive Resid. Density on       Cd4       1.56 eA-3  
RESPONSE: Residual electron density is due to the radiaton absorbed by the 
heavy atom
;
# end Validation Reply Form
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
'catena- [tetrakis(μ6-4,4?4??-[1,3,5-benzenetriyltris(carbonylimino)]-trisbenzoateo)-bis(μ3-oxo)-tetra(dimethlyformamide)-tetraaqua-hepta cadmium acetonitrile'
_chemical_formula_moiety         
'C133.2 H98.2 Cd6.8 N16 O46, 2(C3 H7 N O), 1.5(C2 H3 N)'
_chemical_formula_sum            'C142.20 H117.20 Cd6.80 N19.50 O48'
_chemical_formula_weight         3631.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H35N6O12Cd2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6817(2)
_cell_length_b                   43.2808(4)
_cell_length_c                   33.7646(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.3182(14)
_cell_angle_gamma                90
_cell_volume                     19907.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31721
_cell_measurement_temperature    154(7)
_cell_measurement_theta_max      73.1000
_cell_measurement_theta_min      3.8940
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.254
_exptl_absorpt_coefficient_mu    6.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7269
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            81548
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.473
_diffrn_reflns_theta_min         3.537
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      154(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -26.00   1.00   14.65    --  -42.62  57.00  60.00   44
  2  ω    -41.00 -10.00   1.00   14.65    --  -42.62 125.00-120.00   31
  3  ω   -117.00 -19.00   1.00   14.65    --  -42.62 -38.00  30.00   98
  4  ω     56.00  95.00   1.00   14.65    --   42.62-125.00-120.00   39
  5  ω     29.00  56.00   1.00   14.65    --   42.62-125.00 -30.00   27
  6  ω     25.00  98.00   1.00   58.59    --  106.06 -94.00-180.00   73
  7  ω    136.00 165.00   1.00   58.59    --  106.06  45.00 -60.00   29
  8  ω     86.00 154.00   1.00   58.59    --  106.06  45.00 -30.00   68
  9  ω    119.00 171.00   1.00   58.59    --  106.06  77.00  30.00   52
 10  ω     97.00 173.00   1.00   58.59    --  106.06 125.00-120.00   76
 11  ω    104.00 156.00   1.00   58.59    --  106.06  77.00   0.00   52
 12  ω     81.00 122.00   1.00   58.59    --  106.06  45.00 -60.00   41
 13  ω     97.00 145.00   1.00   58.59    --  106.06 125.00-150.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0085960000
_diffrn_orient_matrix_UB_12      -0.0029377000
_diffrn_orient_matrix_UB_13      0.0456690000
_diffrn_orient_matrix_UB_21      0.0920840000
_diffrn_orient_matrix_UB_22      0.0206321000
_diffrn_orient_matrix_UB_23      0.0028332000
_diffrn_orient_matrix_UB_31      -0.0650374000
_diffrn_orient_matrix_UB_32      0.0288608000
_diffrn_orient_matrix_UB_33      0.0026386000
_diffrn_oxdiff_digest_frames     
;
015c8a28e81d165413b925068c25b79d6300027ff4b
;
_diffrn_oxdiff_digest_hkl        
;
019b3313a2917488e1151333bffdc3b924ff56
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29727
_reflns_number_total             38920
_reflns_odcompleteness_completeness 99.82
_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 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         4.499
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2052
_refine_ls_number_reflns         38920
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1292P)²+27.5689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2280
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C26 = N3-C27 = N5-C36 = N5-C37 = N6A-C39A = N6A-C40A = N6B-C39B = N6B-C40B
 1.45 with sigma of 0.002
 N16A-C130 = N16B-C130
 1.34 with sigma of 0.002
 N6A-C38 = N6B-C38
 1.34 with sigma of 0.002
 C142-C141 = C140-C139
 1.54 with sigma of 0.002
 N19-C140 = N20-C142
 1.12 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C40B) \\sim Ueq, Uanis(N6B) \\sim Ueq, Uanis(N6A) \\sim Ueq, Uanis(C39A)
\\sim Ueq, Uanis(C39B) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(O17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C130) \\sim Ueq, Uanis(O46) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C131)
\\sim Ueq, Uanis(N16B) \\sim Ueq, Uanis(N16A) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C132) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C141) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(N20) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C140) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(N19) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O13B) = Uanis(O13A) = Uanis(C28) = Uanis(O12)
Uanis(O19A) = Uanis(O19B)
Uanis(O4) = Uanis(C2) = Uanis(O5)
Uanis(O37) = Uanis(C100) = Uanis(O36)
4. Others
 Fixed Sof: Cd5(0.8) O3A(0.5) O3B(0.5) O13A(0.5) O13B(0.5) O19A(0.6) O19B(0.4)
 N6A(0.5) N6B(0.5) N16A(0.5) N16B(0.5) C0AA(0.5) C1A(0.5) H1A(0.5) C1B(0.5)
 H1BA(0.5) H1BB(0.5) C30A(0.7) H30A(0.7) C30B(0.5) H30B(0.5) C31A(0.5)
 H31A(0.5) C31B(0.5) H31B(0.5) H38(0.5) H38A(0.5) C39A(0.5) H39A(0.5) H39B(0.5)
 H39C(0.5) C39B(0.5) H39D(0.5) H39E(0.5) H39F(0.5) C40A(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5) C40B(0.5) H40D(0.5) H40E(0.5) H40F(0.5) C95A(0.7)
 H95A(0.7) C95B(0.3) H95B(0.3) C96A(0.7) H96A(0.7) C96B(0.3) H96B(0.3)
 H130(0.5) C131(0.5) H13B(0.5) H13C(0.5) H13D(0.5) C132(0.5) H13E(0.5)
 H13F(0.5) H13G(0.5) C133(0.5) N19(0.5) C139(0.5) H13Q(0.5) H13R(0.5) H13S(0.5)
 C140(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N4(H4), N7(H7), N8(H8), N9(H9), N10(H10), N11(H11), N12(H12),
 N13(H13), N14(H14), N15(H15), C1A(H1A), C4(H4A), C5(H5), C7(H7A), C8(H8A),
 C11(H11A), C13(H13A), C15(H15A), C19(H19), C20(H20), C22(H22), C23(H23),
 C25(H25), C30A(H30A), C30B(H30B), C31A(H31A), C31B(H31B), C33(H33), C34(H34),
 C35(H35), C38(H38), C38(H38A), C43(H43), C44(H44), C46(H46), C47(H47),
 C50(H50), C52(H52), C54(H54), C57(H57), C58(H58), C60(H60), C61(H61), C65(H65),
  C66(H66), C68(H68), C69(H69), C73(H73), C74(H74), C76(H76), C77(H77),
 C80(H80), C82(H82), C84(H84), C87(H87), C88(H88), C90(H90), C91(H91),
 C95A(H95A), C95B(H95B), C96A(H96A), C96B(H96B), C98(H98), C99(H99), C103(H103),
  C104(H104), C106(H106), C107(H107), C110(H110), C112(H112), C114(H114),
 C117(H117), C118(H118), C120(H120), C121(H121), C124(H124), C125(H125),
 C127(H127), C128(H128), C130(H130), C138(H138), C135(H135)
5.b X=CH2 refined with riding coordinates:
 C1B(H1BA,H1BB)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C39A(H39A,H39B,H39C), C39B(H39D,H39E,H39F), C40A(H40A,H40B,H40C),
 C40B(H40D,H40E,H40F), C131(H13B,H13C,H13D), C132(H13E,H13F,H13G), C136(H13H,
 H13I,H13J), C137(H13K,H13L,H13M), C2AA(H2AA,H2AB,H2AC), C134(H13N,H13O,H13P),
 C139(H13Q,H13R,H13S), C141(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 1.15961(4) 0.59890(2) 0.43727(2) 0.05775(14) Uani 1 1 d . . . . .
Cd2 Cd 0.43196(4) -0.13992(2) -0.04844(2) 0.04882(12) Uani 1 1 d . . . . .
Cd3 Cd 1.22231(5) 0.90182(2) 0.90743(2) 0.06165(15) Uani 1 1 d . . . . .
Cd4 Cd 1.05644(3) 1.08009(2) 0.40823(2) 0.04412(11) Uani 1 1 d . . . . .
Cd5 Cd 1.19443(7) 1.11296(2) 0.32493(2) 0.0782(2) Uani 0.8 1 d . . P . .
Cd6 Cd 1.09730(4) 1.15903(2) 0.40881(2) 0.05251(13) Uani 1 1 d . . . . .
Cd7 Cd 0.82501(5) 0.13289(2) 0.37777(2) 0.06078(15) Uani 1 1 d . . . . .
O1 O 1.3188(5) 0.85556(11) 0.89678(14) 0.0731(16) Uani 1 1 d . . . . .
O2 O 1.1620(5) 0.85658(11) 0.88017(17) 0.0814(18) Uani 1 1 d . . . . .
O3A O 1.3598(18) 0.9204(5) 0.8827(6) 0.104(6) Uani 0.5 1 d . . P A 1
O3B O 1.3538(12) 0.9321(3) 0.9037(5) 0.072(4) Uani 0.5 1 d . . P A 2
O4 O 1.1552(7) 0.95069(13) 0.90867(18) 0.0994(15) Uani 1 1 d . . . . .
O5 O 1.1568(7) 0.92894(13) 0.85094(18) 0.0994(15) Uani 1 1 d . . . . .
O6 O 1.0456(5) 1.05717(10) 0.73363(14) 0.0697(15) Uani 1 1 d . . . . .
O7 O 0.9518(3) 1.17633(9) 0.83066(12) 0.0490(10) Uani 1 1 d . . . . .
O8 O 0.8876(3) 1.17387(9) 0.64308(11) 0.0473(10) Uani 1 1 d . . . . .
O9 O 0.8240(4) 1.13603(13) 0.44297(14) 0.0678(13) Uani 1 1 d . . . . .
O10 O 0.9801(4) 1.12251(9) 0.43908(12) 0.0527(11) Uani 1 1 d . . . . .
O11 O 1.0706(6) 1.18930(14) 0.46119(18) 0.0864(19) Uani 1 1 d . . . . .
O12 O 1.1978(6) 1.19178(14) 0.3827(2) 0.0992(17) Uani 1 1 d . . . . .
O13A O 1.2038(13) 1.1653(3) 0.3218(5) 0.0992(17) Uani 0.5 1 d . . P B 1
O13B O 1.2553(13) 1.1616(3) 0.3438(5) 0.0992(17) Uani 0.5 1 d . . P B 2
O14 O 1.0619(9) 1.12039(19) 0.2770(3) 0.131(3) Uani 1 1 d . . . . .
O15 O 1.0885(4) 1.11899(9) 0.36814(12) 0.0526(11) Uani 1 1 d . . . . .
O16 O 1.1747(4) 1.08532(12) 0.45913(14) 0.0623(12) Uani 1 1 d . . . . .
O17 O 0.9768(3) 1.04368(11) 0.44044(15) 0.0569(11) Uani 1 1 d . U . . .
O18 O 1.1280(4) 1.04197(9) 0.37635(15) 0.0584(12) Uani 1 1 d . . . . .
O19A O 1.155(2) 1.0611(6) 0.3152(8) 0.085(6) Uani 0.6 1 d . . P B 1
O19B O 1.189(4) 1.0639(9) 0.3245(13) 0.085(6) Uani 0.4 1 d . . P B 2
O20 O 1.2587(2) 1.10933(7) 0.35896(9) 0.0275(6) Uiso 1 1 d . U . . .
O21 O 1.2668(5) 0.89233(10) 0.33748(13) 0.0653(14) Uani 1 1 d . . . . .
O22 O 1.3663(3) 0.82529(9) 0.16042(11) 0.0454(9) Uani 1 1 d . . . . .
O23 O 1.1510(5) 0.88808(14) -0.03445(15) 0.0730(15) Uani 1 1 d . . . . .
O24 O 1.3123(4) 0.89248(10) -0.02725(12) 0.0580(12) Uani 1 1 d . . . . .
O25 O 1.3348(4) 0.75723(10) 0.28676(14) 0.0618(13) Uani 1 1 d . . . . .
O26 O 1.0365(5) 0.67184(11) 0.42574(18) 0.0729(15) Uani 1 1 d . . . . .
O27 O 1.1727(6) 0.64650(10) 0.41383(18) 0.086(2) Uani 1 1 d . . . . .
O28 O 1.1413(5) 0.59946(13) 0.50168(13) 0.0752(16) Uani 1 1 d . . . . .
O29 O 1.3255(6) 0.5963(3) 0.4531(3) 0.132(3) Uani 1 1 d . . . . .
O30 O 1.1674(6) 0.57267(13) 0.37719(19) 0.091(2) Uani 1 1 d . . . . .
O31 O 1.1574(6) 0.54340(12) 0.42964(18) 0.088(2) Uani 1 1 d . . . . .
O32 O 1.0598(5) 0.40484(10) 0.32812(15) 0.0708(15) Uani 1 1 d . . . . .
O33 O 0.9292(4) 0.42561(9) 0.14661(13) 0.0530(10) Uani 1 1 d . . . . .
O34 O 0.7187(5) 0.36710(17) -0.05521(19) 0.089(2) Uani 1 1 d . . . . .
O35 O 0.9255(4) 0.29302(9) 0.21789(14) 0.0540(11) Uani 1 1 d . . . . .
O36 O 0.9438(6) 0.17414(12) 0.37920(18) 0.0832(11) Uani 1 1 d . . . . .
O37 O 0.8753(6) 0.15904(12) 0.32228(18) 0.0832(11) Uani 1 1 d . . . C 1
O38 O 0.6753(8) 0.1564(3) 0.3664(4) 0.162(5) Uani 1 1 d . . . D 1
O39 O 0.7484(4) 0.08719(11) 0.3671(2) 0.0798(17) Uani 1 1 d . . . . .
O40 O 0.9070(4) 0.08337(9) 0.36482(13) 0.0521(10) Uani 1 1 d . . . . .
O41 O 0.8920(3) -0.07850(8) 0.35884(11) 0.0429(9) Uani 1 1 d . . . . .
O42 O 0.8778(5) -0.19517(11) 0.36842(18) 0.0786(18) Uani 1 1 d . . . . .
O43 O 0.7277(5) -0.16916(11) 0.19693(15) 0.0749(16) Uani 1 1 d . . . . .
O44 O 0.5286(4) -0.13529(12) 0.00850(14) 0.0662(13) Uani 1 1 d . . . . .
O45 O 0.4896(5) -0.09657(12) -0.07658(18) 0.0746(16) Uani 1 1 d . . . . .
O46 O 0.3530(4) -0.17974(13) -0.02188(17) 0.0678(13) Uani 1 1 d . U . . .
N1 N 1.0493(4) 1.06837(11) 0.79911(16) 0.0504(12) Uani 1 1 d . . . . .
H1 H 1.045717 1.083655 0.816101 0.060 Uiso 1 1 calc R . . . .
N2 N 0.9692(4) 1.13033(10) 0.62750(14) 0.0435(11) Uani 1 1 d . . . . .
H2 H 1.003769 1.114579 0.637595 0.052 Uiso 1 1 calc R . . . .
N3 N 1.1354(7) 1.2089(3) 0.5194(3) 0.117(3) Uani 1 1 d D . . . .
N4 N 1.4511(4) 1.28484(11) 0.28612(16) 0.0493(12) Uani 1 1 d . . . . .
H4 H 1.476308 1.279393 0.264099 0.059 Uiso 1 1 calc R . . . .
N5 N 0.9033(9) 1.1061(2) 0.2511(3) 0.121(4) Uani 1 1 d D . . . .
N6A N 0.9775(7) 0.98798(14) 0.4460(4) 0.054(3) Uani 0.5 1 d D U P E 1
N6B N 0.9371(6) 0.9970(2) 0.4496(3) 0.051(2) Uani 0.5 1 d D U P E 2
N7 N 1.2264(4) 0.91994(10) 0.28097(14) 0.0424(10) Uani 1 1 d . . . . .
H7 H 1.220745 0.918706 0.254845 0.051 Uiso 1 1 calc R . . . .
N8 N 1.2256(4) 0.85272(12) 0.14880(14) 0.0499(12) Uani 1 1 d . . . . .
H8 H 1.173111 0.859198 0.159580 0.060 Uiso 1 1 calc R . . . .
N9 N 1.2333(5) 0.77727(11) 0.33051(16) 0.0543(13) Uani 1 1 d . . . . .
H9 H 1.209757 0.794814 0.338751 0.065 Uiso 1 1 calc R . . . .
N10 N 1.0607(4) 0.44636(11) 0.28715(16) 0.0471(11) Uani 1 1 d . . . . .
H10 H 1.051633 0.452169 0.262108 0.057 Uiso 1 1 calc R . . . .
N11 N 0.9312(5) 0.37732(12) 0.11958(16) 0.0546(13) Uani 1 1 d . . . . .
H11 H 0.956012 0.358728 0.123794 0.066 Uiso 1 1 calc R . . . .
N12 N 0.9947(4) 0.29794(10) 0.28084(15) 0.0459(11) Uani 1 1 d . . . . .
H12 H 1.025197 0.310823 0.297981 0.055 Uiso 1 1 calc R . . . .
N13 N 0.7599(4) -0.05522(11) 0.32532(18) 0.0513(12) Uani 1 1 d . . . . .
H13 H 0.705163 -0.058624 0.310159 0.062 Uiso 1 1 calc R . . . .
N14 N 0.7007(4) -0.11826(11) 0.18920(15) 0.0487(12) Uani 1 1 d . . . . .
H14 H 0.702450 -0.100278 0.201406 0.058 Uiso 1 1 calc R . . . .
N15 N 0.7462(4) -0.21709(11) 0.33161(17) 0.0538(13) Uani 1 1 d . . . . .
H15 H 0.698425 -0.212729 0.313194 0.065 Uiso 1 1 calc R . . . .
N16A N 0.3612(17) -0.2112(4) 0.0378(5) 0.103(6) Uani 0.5 1 d D U P F 1
N16B N 0.3154(11) -0.2079(3) 0.0278(4) 0.069(3) Uani 0.5 1 d D U P F 2
C0AA C 0.253(2) -0.2098(6) 0.0288(8) 0.096(6) Uani 0.5 1 d . U P F 1
C1 C 1.2416(7) 0.84205(14) 0.8838(2) 0.068(2) Uani 1 1 d . . . . .
C1A C 0.4405(17) -0.0706(3) -0.0863(7) 0.077(5) Uani 0.5 1 d . . P G 2
H1A H 0.478001 -0.052147 -0.085155 0.092 Uiso 0.5 1 calc R . P G 2
C1B C 0.3946(15) -0.2214(5) 0.0697(6) 0.083(5) Uani 0.5 1 d . U P F 1
H1BA H 0.457180 -0.214777 0.081033 0.100 Uiso 0.5 1 calc R . P F 1
H1BB H 0.358115 -0.236019 0.083305 0.100 Uiso 0.5 1 calc R . P F 1
C2 C 1.1420(10) 0.95199(19) 0.8715(3) 0.0994(15) Uani 1 1 d . . . . .
C3 C 1.1158(7) 0.98241(17) 0.8527(2) 0.070(2) Uani 1 1 d . . . . .
C4 C 1.1118(8) 1.00883(18) 0.8747(2) 0.076(2) Uani 1 1 d . . . . .
H4A H 1.124877 1.007907 0.902766 0.091 Uiso 1 1 calc R . . . .
C5 C 1.0891(7) 1.03684(17) 0.8565(2) 0.073(2) Uani 1 1 d . . . . .
H5 H 1.086505 1.054942 0.872310 0.087 Uiso 1 1 calc R . . . .
C6 C 1.0699(5) 1.03884(14) 0.8152(2) 0.0538(15) Uani 1 1 d . . . . .
C7 C 1.0720(8) 1.01215(16) 0.7924(3) 0.075(2) Uani 1 1 d . . . . .
H7A H 1.057447 1.012898 0.764329 0.091 Uiso 1 1 calc R . . . .
C8 C 1.0960(8) 0.98412(16) 0.8116(3) 0.080(3) Uani 1 1 d . . . . .
H8A H 1.098740 0.965816 0.796238 0.096 Uiso 1 1 calc R . . . .
C9 C 1.0346(5) 1.07544(12) 0.76032(18) 0.0427(12) Uani 1 1 d . . . . .
C10 C 1.0094(5) 1.10850(12) 0.75026(17) 0.0415(12) Uani 1 1 d . . . . .
C11 C 1.0025(4) 1.13199(12) 0.77767(17) 0.0399(11) Uani 1 1 d . . . . .
H11A H 1.013714 1.127733 0.805316 0.048 Uiso 1 1 calc R . . . .
C12 C 0.9788(4) 1.16246(12) 0.76446(16) 0.0395(11) Uani 1 1 d . . . . .
C13 C 0.9629(4) 1.16804(11) 0.72451(16) 0.0378(11) Uani 1 1 d . . . . .
H13A H 0.949552 1.188544 0.715537 0.045 Uiso 1 1 calc R . . . .
C14 C 0.9658(4) 1.14425(11) 0.69650(16) 0.0385(11) Uani 1 1 d . . . . .
C15 C 0.9879(4) 1.11453(12) 0.70973(16) 0.0391(11) Uani 1 1 d . . . . .
H15A H 0.988565 1.098109 0.691078 0.047 Uiso 1 1 calc R . . . .
C16 C 0.9609(4) 1.18520(12) 0.79655(17) 0.0406(12) Uani 1 1 d . . . . .
C17 C 0.9381(5) 1.15104(12) 0.65360(16) 0.0430(13) Uani 1 1 d . . . . .
C18 C 0.9516(5) 1.13150(13) 0.58560(16) 0.0425(12) Uani 1 1 d . . . . .
C19 C 0.8651(6) 1.1427(2) 0.5664(2) 0.071(2) Uani 1 1 d . . . . .
H19 H 0.816229 1.151409 0.581321 0.085 Uiso 1 1 calc R . . . .
C20 C 0.8504(6) 1.1412(2) 0.5254(2) 0.072(2) Uani 1 1 d . . . . .
H20 H 0.789663 1.147813 0.512179 0.086 Uiso 1 1 calc R . . . .
C21 C 0.9245(5) 1.13014(14) 0.50312(18) 0.0500(14) Uani 1 1 d . . . . .
C22 C 1.0091(6) 1.11916(14) 0.52251(19) 0.0536(15) Uani 1 1 d . . . . .
H22 H 1.058925 1.111115 0.507619 0.064 Uiso 1 1 calc R . . . .
C23 C 1.0232(5) 1.11957(14) 0.56304(18) 0.0488(14) Uani 1 1 d . . . . .
H23 H 1.082486 1.111626 0.576034 0.059 Uiso 1 1 calc R . . . .
C24 C 0.9088(6) 1.12931(12) 0.4587(2) 0.0531(16) Uani 1 1 d . . . . .
C25 C 1.1380(11) 1.1978(2) 0.4836(3) 0.102(4) Uani 1 1 d . . . . .
H25 H 1.201142 1.196464 0.474105 0.122 Uiso 1 1 calc R . . . .
C26 C 1.2221(9) 1.2184(5) 0.5444(4) 0.174(9) Uani 1 1 d D . . . .
H26A H 1.258779 1.200065 0.554250 0.262 Uiso 1 1 calc GR . . . .
H26B H 1.202406 1.230380 0.566938 0.262 Uiso 1 1 calc GR . . . .
H26C H 1.263699 1.231136 0.528818 0.262 Uiso 1 1 calc GR . . . .
C27 C 1.0416(8) 1.2116(4) 0.5359(3) 0.131(5) Uani 1 1 d D . . . .
H27A H 0.989549 1.203423 0.516928 0.196 Uiso 1 1 calc GR . . . .
H27B H 1.028441 1.233457 0.541150 0.196 Uiso 1 1 calc GR . . . .
H27C H 1.043434 1.199954 0.560833 0.196 Uiso 1 1 calc GR . . . .
C28 C 1.2416(9) 1.1872(2) 0.3546(3) 0.0992(17) Uani 1 1 d . . . . .
C29 C 1.3037(8) 1.21353(18) 0.3401(3) 0.089(3) Uani 1 1 d . . . . .
C30A C 1.3809(15) 1.2070(3) 0.3180(6) 0.105(6) Uani 0.7 1 d . . P H 1
H30A H 1.399989 1.186168 0.314155 0.126 Uiso 0.7 1 calc R . P H 1
C30B C 1.313(2) 1.2116(5) 0.2920(7) 0.101(7) Uani 0.5 1 d . . P H 2
H30B H 1.282275 1.196488 0.274766 0.121 Uiso 0.5 1 calc R . P H 2
C31A C 1.4315(16) 1.2314(3) 0.3010(6) 0.068(4) Uani 0.5 1 d . . P H 1
H31A H 1.484484 1.226874 0.285678 0.082 Uiso 0.5 1 calc R . P H 1
C31B C 1.3733(19) 1.2350(4) 0.2801(6) 0.082(6) Uani 0.5 1 d . . P H 2
H31B H 1.394486 1.234296 0.254087 0.098 Uiso 0.5 1 calc R . P H 2
C32 C 1.4051(5) 1.26111(13) 0.3064(2) 0.0547(16) Uani 1 1 d . . . . .
C33 C 1.3528(7) 1.26570(16) 0.3382(2) 0.068(2) Uani 1 1 d . . . . .
H33 H 1.351599 1.285672 0.349839 0.082 Uiso 1 1 calc R . . . .
C34 C 1.3012(7) 1.24178(18) 0.3540(2) 0.069(2) Uani 1 1 d . . . . .
H34 H 1.262994 1.245968 0.375526 0.082 Uiso 1 1 calc R . . . .
C35 C 0.9865(13) 1.1030(3) 0.2759(3) 0.119(5) Uani 1 1 d . . . . .
H35 H 0.988916 1.086221 0.294142 0.143 Uiso 1 1 calc R . . . .
C36 C 0.8199(11) 1.0862(4) 0.2560(5) 0.150(6) Uani 1 1 d D . . . .
H36A H 0.765724 1.098529 0.264545 0.225 Uiso 1 1 calc GR . . . .
H36B H 0.838709 1.070380 0.276079 0.225 Uiso 1 1 calc GR . . . .
H36C H 0.799059 1.076114 0.230584 0.225 Uiso 1 1 calc GR . . . .
C37 C 0.8832(15) 1.1312(3) 0.2233(5) 0.167(8) Uani 1 1 d D . . . .
H37A H 0.826598 1.143074 0.230724 0.250 Uiso 1 1 calc GR . . . .
H37B H 0.868621 1.122880 0.196400 0.250 Uiso 1 1 calc GR . . . .
H37C H 0.940641 1.144802 0.223853 0.250 Uiso 1 1 calc GR . . . .
C38 C 1.0070(5) 1.01711(14) 0.4413(2) 0.0614(17) Uani 1 1 d D U . . .
H38 H 1.074785 1.017136 0.437231 0.074 Uiso 0.5 1 calc R . P E 1
H38A H 1.072019 1.011392 0.436680 0.074 Uiso 0.5 1 calc R . P E 2
C39A C 1.0303(13) 0.9589(3) 0.4463(7) 0.080(5) Uani 0.5 1 d D U P E 1
H39A H 1.013168 0.948034 0.421172 0.120 Uiso 0.5 1 calc GR . P E 1
H39B H 1.012377 0.946182 0.468479 0.120 Uiso 0.5 1 calc GR . P E 1
H39C H 1.101081 0.962977 0.449402 0.120 Uiso 0.5 1 calc GR . P E 1
C39B C 0.9628(14) 0.9646(2) 0.4471(6) 0.077(4) Uani 0.5 1 d D U P E 2
H39D H 0.922190 0.954927 0.425008 0.115 Uiso 0.5 1 calc GR . P E 2
H39E H 0.951250 0.954188 0.472014 0.115 Uiso 0.5 1 calc GR . P E 2
H39F H 1.032202 0.962672 0.442474 0.115 Uiso 0.5 1 calc GR . P E 2
C40A C 0.8721(8) 0.9872(6) 0.4479(7) 0.093(6) Uani 0.5 1 d D U P E 1
H40A H 0.857227 0.976936 0.472524 0.139 Uiso 0.5 1 calc GR . P E 1
H40B H 0.841236 0.975878 0.424987 0.139 Uiso 0.5 1 calc GR . P E 1
H40C H 0.846608 1.008408 0.447618 0.139 Uiso 0.5 1 calc GR . P E 1
C40B C 0.8403(10) 1.0032(6) 0.4619(7) 0.105(7) Uani 0.5 1 d D U P E 2
H40D H 0.837351 0.996293 0.489402 0.157 Uiso 0.5 1 calc GR . P E 2
H40E H 0.790969 0.992062 0.444454 0.157 Uiso 0.5 1 calc GR . P E 2
H40F H 0.827052 1.025429 0.460130 0.157 Uiso 0.5 1 calc GR . P E 2
C41 C 1.1549(7) 1.03991(15) 0.3421(3) 0.069(2) Uani 1 1 d . . . . .
C42 C 1.1713(6) 1.00800(14) 0.3266(2) 0.0597(18) Uani 1 1 d . . . . .
C43 C 1.1910(7) 1.00359(15) 0.2868(2) 0.072(2) Uani 1 1 d . . . . .
H43 H 1.193287 1.020887 0.269624 0.087 Uiso 1 1 calc R . . . .
C44 C 1.2070(7) 0.97442(16) 0.2727(2) 0.068(2) Uani 1 1 d . . . . .
H44 H 1.218212 0.971618 0.245611 0.082 Uiso 1 1 calc R . . . .
C45 C 1.2068(5) 0.94937(13) 0.29747(18) 0.0470(13) Uani 1 1 d . . . . .
C46 C 1.1814(6) 0.95279(13) 0.3362(2) 0.0540(16) Uani 1 1 d . . . . .
H46 H 1.176139 0.935258 0.352828 0.065 Uiso 1 1 calc R . . . .
C47 C 1.1641(6) 0.98206(14) 0.3501(2) 0.0553(16) Uani 1 1 d . . . . .
H47 H 1.146721 0.984473 0.376539 0.066 Uiso 1 1 calc R . . . .
C48 C 1.2526(5) 0.89371(13) 0.30096(16) 0.0423(12) Uani 1 1 d . . . . .
C49 C 1.2636(4) 0.86510(12) 0.27675(17) 0.0402(11) Uani 1 1 d . . . . .
C50 C 1.2626(4) 0.86463(12) 0.23549(16) 0.0389(11) Uani 1 1 d . . . . .
H50 H 1.252084 0.883219 0.220742 0.047 Uiso 1 1 calc R . . . .
C51 C 1.2771(4) 0.83692(13) 0.21575(16) 0.0397(11) Uani 1 1 d . . . . .
C52 C 1.2884(4) 0.80944(12) 0.23672(16) 0.0392(11) Uani 1 1 d . . . . .
H52 H 1.298936 0.790640 0.223227 0.047 Uiso 1 1 calc R . . . .
C53 C 1.2842(4) 0.80963(12) 0.27773(16) 0.0380(11) Uani 1 1 d . . . . .
C54 C 1.2748(4) 0.83745(12) 0.29775(16) 0.0372(11) Uani 1 1 d . . . . .
H54 H 1.276161 0.837568 0.325930 0.045 Uiso 1 1 calc R . . . .
C55 C 1.2945(5) 0.83724(12) 0.17248(17) 0.0415(12) Uani 1 1 d . . . . .
C56 C 1.2317(5) 0.85924(14) 0.10811(18) 0.0506(14) Uani 1 1 d . . . . .
C57 C 1.3168(5) 0.86880(15) 0.09413(18) 0.0492(14) Uani 1 1 d . . . . .
H57 H 1.375702 0.869618 0.111356 0.059 Uiso 1 1 calc R . . . .
C58 C 1.3169(6) 0.87742(16) 0.05423(18) 0.0544(15) Uani 1 1 d . . . . .
H58 H 1.376573 0.883716 0.044354 0.065 Uiso 1 1 calc R . . . .
C59 C 1.2325(5) 0.87691(15) 0.02923(18) 0.0528(15) Uani 1 1 d . . . . .
C60 C 1.1493(7) 0.8667(3) 0.0435(2) 0.083(3) Uani 1 1 d . . . . .
H60 H 1.090743 0.865798 0.026059 0.100 Uiso 1 1 calc R . . . .
C61 C 1.1461(6) 0.8574(3) 0.0824(3) 0.082(3) Uani 1 1 d . . . . .
H61 H 1.086845 0.849988 0.091514 0.099 Uiso 1 1 calc R . . . .
C62 C 1.2307(6) 0.88591(14) -0.0137(2) 0.0569(17) Uani 1 1 d . . . . .
C63 C 1.2878(5) 0.77870(12) 0.29886(18) 0.0483(14) Uani 1 1 d . . . . .
C64 C 1.2109(6) 0.75031(14) 0.3514(2) 0.0552(16) Uani 1 1 d . . . . .
C65 C 1.2640(6) 0.72298(15) 0.3507(2) 0.067(2) Uani 1 1 d . . . . .
H65 H 1.320407 0.721796 0.336394 0.080 Uiso 1 1 calc R . . . .
C66 C 1.2336(8) 0.69720(17) 0.3714(3) 0.083(3) Uani 1 1 d . . . . .
H66 H 1.269622 0.678484 0.370659 0.100 Uiso 1 1 calc R . . . .
C67 C 1.1531(7) 0.69828(14) 0.3927(2) 0.0625(19) Uani 1 1 d . . . . .
C68 C 1.1020(6) 0.72595(15) 0.3943(2) 0.0625(19) Uani 1 1 d . . . . .
H68 H 1.046221 0.727038 0.409017 0.075 Uiso 1 1 calc R . . . .
C69 C 1.1312(6) 0.75173(14) 0.3748(2) 0.0595(18) Uani 1 1 d . . . . .
H69 H 1.097258 0.770691 0.377092 0.071 Uiso 1 1 calc R . . . .
C70 C 1.1174(7) 0.66950(16) 0.4121(2) 0.069(2) Uani 1 1 d . . . . .
C71 C 1.1556(7) 0.54678(18) 0.3926(3) 0.076(2) Uani 1 1 d . . . . .
C72 C 1.1375(7) 0.51959(16) 0.3650(3) 0.070(2) Uani 1 1 d . . . . .
C73 C 1.1359(8) 0.52298(17) 0.3249(3) 0.083(3) Uani 1 1 d . . . . .
H73 H 1.151428 0.542435 0.314103 0.099 Uiso 1 1 calc R . . . .
C74 C 1.1121(7) 0.49837(16) 0.2999(2) 0.070(2) Uani 1 1 d . . . . .
H74 H 1.111761 0.501011 0.271909 0.084 Uiso 1 1 calc R . . . .
C75 C 1.0883(6) 0.46940(14) 0.3153(2) 0.0559(16) Uani 1 1 d . . . . .
C76 C 1.0899(7) 0.46520(18) 0.3555(2) 0.068(2) Uani 1 1 d . . . . .
H76 H 1.076564 0.445603 0.366491 0.082 Uiso 1 1 calc R . . . .
C77 C 1.1125(7) 0.49135(16) 0.3803(2) 0.073(2) Uani 1 1 d . . . . .
H77 H 1.110328 0.489319 0.408209 0.088 Uiso 1 1 calc R . . . .
C78 C 1.0467(5) 0.41567(12) 0.29502(19) 0.0446(12) Uani 1 1 d . . . . .
C79 C 1.0165(4) 0.39536(12) 0.26019(17) 0.0390(11) Uani 1 1 d . . . . .
C80 C 0.9995(4) 0.40556(12) 0.22100(18) 0.0432(12) Uani 1 1 d . . . . .
H80 H 1.006183 0.426863 0.215011 0.052 Uiso 1 1 calc R . . . .
C81 C 0.9727(4) 0.38470(12) 0.19070(17) 0.0411(12) Uani 1 1 d . . . . .
C82 C 0.9654(4) 0.35348(12) 0.19872(17) 0.0404(11) Uani 1 1 d . . . . .
H82 H 0.949280 0.339180 0.177775 0.048 Uiso 1 1 calc R . . . .
C83 C 0.9821(4) 0.34306(12) 0.23871(18) 0.0404(11) Uani 1 1 d . . . . .
C84 C 1.0059(4) 0.36387(12) 0.26827(17) 0.0391(11) Uani 1 1 d . . . . .
H84 H 1.015538 0.356857 0.295007 0.047 Uiso 1 1 calc R . . . .
C85 C 0.9444(5) 0.39776(13) 0.15026(17) 0.0440(12) Uani 1 1 d . . . . .
C86 C 0.8815(5) 0.38294(14) 0.08152(18) 0.0491(14) Uani 1 1 d . . . . .
C87 C 0.8251(6) 0.40836(15) 0.07209(19) 0.0568(16) Uani 1 1 d . . . . .
H87 H 0.820534 0.424340 0.091119 0.068 Uiso 1 1 calc R . . . .
C88 C 0.7743(6) 0.41086(15) 0.03468(19) 0.0548(15) Uani 1 1 d . . . . .
H88 H 0.735366 0.428681 0.028419 0.066 Uiso 1 1 calc R . . . .
C89 C 0.7792(5) 0.38797(16) 0.0063(2) 0.0548(15) Uani 1 1 d . . . . .
C90 C 0.8377(8) 0.3625(2) 0.0164(3) 0.084(3) Uani 1 1 d . . . . .
H90 H 0.842891 0.346608 -0.002768 0.101 Uiso 1 1 calc R . . . .
C91 C 0.8875(8) 0.35949(19) 0.0527(2) 0.080(3) Uani 1 1 d . . . . .
H91 H 0.926499 0.341660 0.058820 0.096 Uiso 1 1 calc R . . . .
C92 C 0.7202(6) 0.38997(19) -0.0327(2) 0.0606(17) Uani 1 1 d . . . . .
C93 C 0.9658(4) 0.30903(12) 0.24455(18) 0.0436(12) Uani 1 1 d . . . . .
C94 C 0.9806(5) 0.26724(14) 0.2941(2) 0.0544(15) Uani 1 1 d . . . . .
C95A C 0.9606(14) 0.2422(2) 0.2691(3) 0.084(5) Uani 0.7 1 d . . P I 1
H95A H 0.955306 0.245064 0.241116 0.101 Uiso 0.7 1 calc R . P I 1
C95B C 0.891(2) 0.2513(7) 0.2816(12) 0.084(9) Uani 0.3 1 d . . P I 2
H95B H 0.836669 0.261677 0.267692 0.101 Uiso 0.3 1 calc R . P I 2
C96A C 0.9478(16) 0.2122(3) 0.2850(4) 0.087(5) Uani 0.7 1 d . . P I 1
H96A H 0.939746 0.194626 0.268186 0.104 Uiso 0.7 1 calc R . P I 1
C96B C 0.886(3) 0.2209(6) 0.2907(11) 0.087(12) Uani 0.3 1 d . . P I 2
H96B H 0.845424 0.207176 0.274679 0.105 Uiso 0.3 1 calc R . P I 2
C97 C 0.9476(7) 0.20962(15) 0.3263(2) 0.068(2) Uani 1 1 d . . . . .
C98 C 0.9897(9) 0.2315(2) 0.3476(3) 0.097(4) Uani 1 1 d . . . . .
H98 H 1.009846 0.227684 0.374814 0.116 Uiso 1 1 calc R . . . .
C99 C 1.0063(9) 0.26062(18) 0.3319(3) 0.093(3) Uani 1 1 d . . . . .
H99 H 1.036935 0.276086 0.348763 0.112 Uiso 1 1 calc R . . . .
C100 C 0.9193(9) 0.17860(18) 0.3432(3) 0.0832(11) Uani 1 1 d . . . . .
C101 C 0.8219(5) 0.07128(13) 0.3635(2) 0.0534(15) Uani 1 1 d . . . . .
C102 C 0.8102(5) 0.03761(13) 0.35546(18) 0.0482(14) Uani 1 1 d . . . . .
C103 C 0.7177(6) 0.02444(15) 0.3572(3) 0.072(2) Uani 1 1 d . . . . .
H103 H 0.664515 0.036889 0.363922 0.087 Uiso 1 1 calc R . . . .
C104 C 0.7028(6) -0.00687(16) 0.3491(3) 0.071(2) Uani 1 1 d . . . . .
H104 H 0.640743 -0.016212 0.351379 0.085 Uiso 1 1 calc R . . . .
C105 C 0.7808(5) -0.02397(13) 0.33769(19) 0.0485(14) Uani 1 1 d . . . . .
C106 C 0.8728(5) -0.01162(13) 0.33633(18) 0.0460(13) Uani 1 1 d . . . . .
H106 H 0.925866 -0.024058 0.329450 0.055 Uiso 1 1 calc R . . . .
C107 C 0.8865(5) 0.01949(15) 0.34524(19) 0.0513(14) Uani 1 1 d . . . . .
H107 H 0.949632 0.028407 0.344254 0.062 Uiso 1 1 calc R . . . .
C108 C 0.8180(5) -0.07972(11) 0.33520(17) 0.0406(12) Uani 1 1 d . . . . .
C109 C 0.7880(4) -0.10955(11) 0.31512(17) 0.0396(11) Uani 1 1 d . . . . .
C110 C 0.7609(4) -0.11055(12) 0.27438(17) 0.0425(12) Uani 1 1 d . . . . .
H110 H 0.749112 -0.091904 0.259865 0.051 Uiso 1 1 calc R . . . .
C111 C 0.7509(4) -0.13886(12) 0.25495(18) 0.0414(12) Uani 1 1 d . . . . .
C112 C 0.7655(4) -0.16618(12) 0.27706(17) 0.0411(12) Uani 1 1 d . . . . .
H112 H 0.758511 -0.185626 0.264048 0.049 Uiso 1 1 calc R . . . .
C113 C 0.7903(4) -0.16495(12) 0.31809(17) 0.0404(11) Uani 1 1 d . . . . .
C114 C 0.8021(5) -0.13653(12) 0.33695(17) 0.0426(12) Uani 1 1 d . . . . .
H114 H 0.819725 -0.135584 0.364805 0.051 Uiso 1 1 calc R . . . .
C115 C 0.8099(5) -0.19381(13) 0.3419(2) 0.0524(15) Uani 1 1 d . . . . .
C116 C 0.7472(6) -0.24764(15) 0.3470(2) 0.0583(17) Uani 1 1 d . . . . .
C117 C 0.6628(7) -0.26483(15) 0.3398(2) 0.071(2) Uani 1 1 d . . . . .
H117 H 0.606293 -0.255736 0.326010 0.085 Uiso 1 1 calc R . . . .
C118 C 0.6591(7) -0.29539(17) 0.3525(2) 0.074(2) Uani 1 1 d . . . . .
H118 H 0.600101 -0.306952 0.348056 0.089 Uiso 1 1 calc R . . . .
C119 C 0.7424(7) -0.30875(14) 0.3718(2) 0.067(2) Uani 1 1 d . . . . .
C120 C 0.8275(6) -0.29151(15) 0.3786(2) 0.0614(18) Uani 1 1 d . . . . .
H120 H 0.884593 -0.300817 0.391566 0.074 Uiso 1 1 calc R . . . .
C121 C 0.8309(6) -0.26080(14) 0.3666(2) 0.0577(17) Uani 1 1 d . . . . .
H121 H 0.889243 -0.249021 0.371855 0.069 Uiso 1 1 calc R . . . .
C122 C 0.7262(5) -0.14341(14) 0.21113(19) 0.0490(14) Uani 1 1 d . . . . .
C123 C 0.6711(5) -0.11861(14) 0.14761(17) 0.0488(14) Uani 1 1 d . . . . .
C124 C 0.6975(6) -0.09402(15) 0.1249(2) 0.0572(17) Uani 1 1 d . . . . .
H124 H 0.734021 -0.077363 0.137178 0.069 Uiso 1 1 calc R . . . .
C125 C 0.6714(7) -0.09350(16) 0.0848(2) 0.0635(19) Uani 1 1 d . . . . .
H125 H 0.690694 -0.076501 0.069529 0.076 Uiso 1 1 calc R . . . .
C126 C 0.6179(6) -0.11703(15) 0.06620(19) 0.0553(16) Uani 1 1 d . . . . .
C127 C 0.5888(6) -0.14048(17) 0.08910(19) 0.0568(16) Uani 1 1 d . . . . .
H127 H 0.549087 -0.156378 0.076666 0.068 Uiso 1 1 calc R . . . .
C128 C 0.6142(6) -0.14237(15) 0.12968(19) 0.0540(15) Uani 1 1 d . . . . .
H128 H 0.593600 -0.159290 0.144789 0.065 Uiso 1 1 calc R . . . .
C129 C 0.5943(6) -0.11712(14) 0.02183(18) 0.0548(16) Uani 1 1 d . . . . .
C130 C 0.3802(7) -0.1919(2) 0.0086(3) 0.089(3) Uani 1 1 d D U . . .
H130 H 0.446804 -0.190267 0.019195 0.106 Uiso 0.5 1 calc R . P F 2
C131 C 0.3139(19) -0.2182(6) 0.0678(8) 0.108(7) Uani 0.5 1 d . U P F 2
H13B H 0.250760 -0.212748 0.077460 0.162 Uiso 0.5 1 calc GR . P F 2
H13C H 0.367139 -0.208150 0.084469 0.162 Uiso 0.5 1 calc GR . P F 2
H13D H 0.322731 -0.240620 0.068905 0.162 Uiso 0.5 1 calc GR . P F 2
C132 C 0.220(2) -0.2134(9) 0.0088(12) 0.142(11) Uani 0.5 1 d . U P F 2
H13E H 0.203954 -0.197317 -0.011259 0.212 Uiso 0.5 1 calc GR . P F 2
H13F H 0.172020 -0.212853 0.028577 0.212 Uiso 0.5 1 calc GR . P F 2
H13G H 0.218263 -0.233657 -0.004143 0.212 Uiso 0.5 1 calc GR . P F 2
C133 C 0.450(3) -0.0840(7) -0.1089(9) 0.116(10) Uani 0.5 1 d . . P G 1
O0AA O 1.0364(7) 0.48005(15) 0.2128(2) 0.101(2) Uani 1 1 d . . . . .
N17 N 1.0678(8) 0.5129(2) 0.1638(3) 0.105(3) Uani 1 1 d . . . . .
C136 C 1.0518(14) 0.5405(3) 0.1882(5) 0.143(6) Uani 1 1 d . . . . .
H13H H 1.108950 0.554182 0.188365 0.214 Uiso 1 1 calc GR . . . .
H13I H 1.042730 0.534155 0.215435 0.214 Uiso 1 1 calc GR . . . .
H13J H 0.993159 0.551498 0.176801 0.214 Uiso 1 1 calc GR . . . .
C137 C 1.0887(12) 0.5165(4) 0.1232(4) 0.143(6) Uani 1 1 d . . . . .
H13K H 1.036947 0.528902 0.108849 0.215 Uiso 1 1 calc GR . . . .
H13L H 1.091378 0.496135 0.110651 0.215 Uiso 1 1 calc GR . . . .
H13M H 1.152037 0.526938 0.122334 0.215 Uiso 1 1 calc GR . . . .
C138 C 1.0596(9) 0.4849(3) 0.1786(4) 0.096(3) Uani 1 1 d . . . . .
H138 H 1.071992 0.467715 0.162347 0.115 Uiso 1 1 calc R . . . .
O47 O 0.8112(4) 0.44554(11) 0.28608(17) 0.0698(14) Uani 1 1 d . . . . .
N18 N 0.8397(6) 0.49612(15) 0.2971(2) 0.0738(18) Uani 1 1 d . . . . .
C2AA C 0.8658(8) 0.5202(3) 0.3250(4) 0.102(4) Uani 1 1 d . . . . .
H2AA H 0.930557 0.528438 0.320377 0.154 Uiso 1 1 calc GR . . . .
H2AB H 0.867843 0.512020 0.352129 0.154 Uiso 1 1 calc GR . . . .
H2AC H 0.816984 0.536828 0.321686 0.154 Uiso 1 1 calc GR . . . .
C134 C 0.8270(13) 0.5040(2) 0.2574(4) 0.124(5) Uani 1 1 d . . . . .
H13N H 0.801001 0.525092 0.254666 0.186 Uiso 1 1 calc GR . . . .
H13O H 0.780749 0.489632 0.243244 0.186 Uiso 1 1 calc GR . . . .
H13P H 0.890272 0.502962 0.245998 0.186 Uiso 1 1 calc GR . . . .
C135 C 0.8315(7) 0.4663(2) 0.3085(3) 0.078(2) Uani 1 1 d . . . . .
H135 H 0.842685 0.461707 0.336029 0.093 Uiso 1 1 calc R . . . .
N19 N 0.9131(18) 0.4920(6) 0.0478(5) 0.131(8) Uani 0.5 1 d D U P . .
C139 C 0.8716(16) 0.4694(5) -0.0247(5) 0.093(6) Uani 0.5 1 d D U P . .
H13Q H 0.927748 0.469994 -0.040698 0.139 Uiso 0.5 1 calc GR . P . .
H13R H 0.819091 0.482612 -0.036843 0.139 Uiso 0.5 1 calc GR . P . .
H13S H 0.847659 0.448070 -0.023395 0.139 Uiso 0.5 1 calc GR . P . .
C140 C 0.9037(17) 0.4809(6) 0.0177(5) 0.102(6) Uani 0.5 1 d D U P . .
N20 N 1.3121(5) 0.42964(16) 0.30992(17) 0.0654(15) Uani 1 1 d D U . . .
C141 C 1.3360(11) 0.4439(4) 0.3867(2) 0.129(5) Uani 1 1 d D U . J 1
H14A H 1.372685 0.463347 0.388734 0.194 Uiso 1 1 calc GR . . J 1
H14B H 1.372604 0.427975 0.402536 0.194 Uiso 1 1 calc GR . . J 1
H14C H 1.271687 0.446834 0.396685 0.194 Uiso 1 1 calc GR . . J 1
C142 C 1.3221(7) 0.4336(2) 0.34287(17) 0.077(2) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O27 2.220(4) . ?
Cd1 O28 2.212(4) . ?
Cd1 O29 2.286(9) . ?
Cd1 O30 2.336(5) . ?
Cd1 O31 2.416(5) . ?
Cd1 O45 2.332(7) 4_666 ?
Cd1 C71 2.711(8) . ?
Cd2 O1 2.307(5) 1_444 ?
Cd2 O24 2.319(5) 1_445 ?
Cd2 O26 2.224(5) 4_565 ?
Cd2 O44 2.239(5) . ?
Cd2 O45 2.277(4) . ?
Cd2 O46 2.263(6) . ?
Cd3 O1 2.444(6) . ?
Cd3 O2 2.285(5) . ?
Cd3 O3A 2.27(2) . ?
Cd3 O3B 2.237(14) . ?
Cd3 O4 2.308(5) . ?
Cd3 O5 2.346(6) . ?
Cd3 O23 2.347(6) 1_556 ?
Cd3 O24 2.457(5) 1_556 ?
Cd3 C1 2.727(6) . ?
Cd3 C2 2.673(8) . ?
Cd3 C62 2.742(7) 1_556 ?
Cd4 Cd6 3.4618(5) . ?
Cd4 O10 2.398(4) . ?
Cd4 O15 2.229(4) . ?
Cd4 O16 2.260(5) . ?
Cd4 O17 2.252(5) . ?
Cd4 O18 2.244(4) . ?
Cd4 O40 2.407(5) 1_565 ?
Cd5 O13A 2.271(12) . ?
Cd5 O13B 2.331(13) . ?
Cd5 O14 2.337(12) . ?
Cd5 O15 2.166(5) . ?
Cd5 O19A 2.325(19) . ?
Cd5 O19B 2.13(4) . ?
Cd5 O20 1.389(3) . ?
Cd6 O10 2.534(5) . ?
Cd6 O11 2.257(5) . ?
Cd6 O12 2.214(5) . ?
Cd6 O15 2.207(4) . ?
Cd6 O34 2.267(7) 4_676 ?
Cd6 O36 2.335(7) 1_565 ?
Cd7 O9 2.207(5) 1_545 ?
Cd7 O36 2.411(6) . ?
Cd7 O37 2.346(6) . ?
Cd7 O38 2.289(9) . ?
Cd7 O39 2.252(5) . ?
Cd7 O40 2.477(4) . ?
Cd7 C100 2.687(8) . ?
Cd7 C101 2.709(6) . ?
O1 C1 1.251(11) . ?
O2 C1 1.253(11) . ?
O3A C133 1.25(4) 1_666 ?
O3B C1A 1.21(3) 1_666 ?
O4 C2 1.251(11) . ?
O5 C2 1.244(11) . ?
O6 C9 1.219(8) . ?
O7 C16 1.231(7) . ?
O8 C17 1.239(7) . ?
O9 C24 1.264(9) . ?
O10 C24 1.264(9) . ?
O11 C25 1.195(14) . ?
O12 C28 1.185(13) . ?
O13A C28 1.51(2) . ?
O13B C28 1.188(19) . ?
O14 C35 1.276(17) . ?
O16 C92 1.255(10) 4_676 ?
O17 C38 1.222(8) . ?
O18 C41 1.248(9) . ?
O19A C41 1.29(3) . ?
O19B C41 1.30(4) . ?
O21 C48 1.232(7) . ?
O22 C55 1.214(7) . ?
O23 C62 1.243(10) . ?
O24 C62 1.277(10) . ?
O25 C63 1.222(7) . ?
O26 C70 1.241(10) . ?
O27 C70 1.248(10) . ?
O28 C129 1.241(9) 4_666 ?
O30 C71 1.252(11) . ?
O31 C71 1.258(11) . ?
O32 C78 1.210(8) . ?
O33 C85 1.227(7) . ?
O34 C92 1.248(10) . ?
O35 C93 1.226(7) . ?
O36 C100 1.247(11) . ?
O37 C100 1.224(11) . ?
O39 C101 1.234(9) . ?
O40 C101 1.273(8) . ?
O41 C108 1.231(7) . ?
O42 C115 1.230(8) . ?
O43 C122 1.214(8) . ?
O44 C129 1.247(9) . ?
O45 C1A 1.333(18) . ?
O45 C133 1.29(3) . ?
O46 C130 1.183(11) . ?
N1 C6 1.407(7) . ?
N1 C9 1.342(8) . ?
N2 C17 1.353(7) . ?
N2 C18 1.414(7) . ?
N3 C25 1.305(13) . ?
N3 C26 1.450(2) . ?
N3 C27 1.450(2) . ?
N4 C16 1.347(7) 4_685 ?
N4 C32 1.415(8) . ?
N5 C35 1.355(18) . ?
N5 C36 1.450(2) . ?
N5 C37 1.450(2) . ?
N6A C38 1.338(2) . ?
N6A C39A 1.449(2) . ?
N6A C40A 1.449(2) . ?
N6B C38 1.342(2) . ?
N6B C39B 1.451(2) . ?
N6B C40B 1.450(2) . ?
N7 C45 1.425(7) . ?
N7 C48 1.352(7) . ?
N8 C55 1.356(8) . ?
N8 C56 1.413(8) . ?
N9 C63 1.360(8) . ?
N9 C64 1.412(7) . ?
N10 C75 1.406(9) . ?
N10 C78 1.371(7) . ?
N11 C85 1.362(8) . ?
N11 C86 1.418(8) . ?
N12 C93 1.341(8) . ?
N12 C94 1.421(7) . ?
N13 C105 1.436(7) . ?
N13 C108 1.348(7) . ?
N14 C122 1.344(8) . ?
N14 C123 1.425(8) . ?
N15 C115 1.356(8) . ?
N15 C116 1.420(8) . ?
N16A C0AA 1.49(3) . ?
N16A C1B 1.21(2) . ?
N16A C130 1.339(2) . ?
N16B C130 1.341(2) . ?
N16B C131 1.42(3) . ?
N16B C132 1.42(4) . ?
C1 C119 1.498(8) 4_666 ?
C2 C3 1.491(10) . ?
C3 C4 1.366(12) . ?
C3 C8 1.390(12) . ?
C4 C5 1.380(9) . ?
C5 C6 1.399(10) . ?
C6 C7 1.390(10) . ?
C7 C8 1.401(10) . ?
C9 C10 1.503(7) . ?
C10 C11 1.384(8) . ?
C10 C15 1.397(8) . ?
C11 C12 1.420(7) . ?
C12 C13 1.368(8) . ?
C12 C16 1.501(7) . ?
C13 C14 1.401(7) . ?
C14 C15 1.386(7) . ?
C14 C17 1.492(8) . ?
C18 C19 1.384(10) . ?
C18 C23 1.394(8) . ?
C19 C20 1.383(10) . ?
C20 C21 1.401(10) . ?
C21 C22 1.362(10) . ?
C21 C24 1.495(9) . ?
C22 C23 1.364(9) . ?
C28 C29 1.528(10) . ?
C29 C30A 1.378(19) . ?
C29 C30B 1.64(2) . ?
C29 C34 1.312(13) . ?
C30A C31A 1.41(2) . ?
C30B C31B 1.39(3) . ?
C31A C32 1.353(16) . ?
C31B C32 1.478(18) . ?
C32 C33 1.359(10) . ?
C33 C34 1.388(9) . ?
C41 C42 1.501(9) . ?
C42 C43 1.408(10) . ?
C42 C47 1.383(10) . ?
C43 C44 1.374(10) . ?
C44 C45 1.369(9) . ?
C45 C46 1.393(8) . ?
C46 C47 1.379(8) . ?
C48 C49 1.499(8) . ?
C49 C50 1.392(8) . ?
C49 C54 1.392(7) . ?
C50 C51 1.395(8) . ?
C51 C52 1.386(8) . ?
C51 C55 1.502(7) . ?
C52 C53 1.391(8) . ?
C53 C54 1.393(8) . ?
C53 C63 1.516(7) . ?
C56 C57 1.361(10) . ?
C56 C61 1.393(11) . ?
C57 C58 1.398(8) . ?
C58 C59 1.366(10) . ?
C59 C60 1.352(12) . ?
C59 C62 1.500(9) . ?
C60 C61 1.377(11) . ?
C64 C65 1.389(9) . ?
C64 C69 1.405(9) . ?
C65 C66 1.400(9) . ?
C66 C67 1.370(11) . ?
C67 C68 1.391(10) . ?
C67 C70 1.510(9) . ?
C68 C69 1.374(9) . ?
C71 C72 1.507(11) . ?
C72 C73 1.359(12) . ?
C72 C77 1.382(11) . ?
C73 C74 1.381(10) . ?
C74 C75 1.408(10) . ?
C75 C76 1.367(10) . ?
C76 C77 1.424(11) . ?
C78 C79 1.495(8) . ?
C79 C80 1.394(8) . ?
C79 C84 1.400(7) . ?
C80 C81 1.388(8) . ?
C81 C82 1.384(7) . ?
C81 C85 1.495(8) . ?
C82 C83 1.422(8) . ?
C83 C84 1.361(8) . ?
C83 C93 1.505(7) . ?
C86 C87 1.365(9) . ?
C86 C91 1.414(9) . ?
C87 C88 1.388(10) . ?
C88 C89 1.385(9) . ?
C89 C90 1.388(11) . ?
C89 C92 1.480(10) . ?
C90 C91 1.352(12) . ?
C94 C95A 1.385(12) . ?
C94 C95B 1.44(4) . ?
C94 C99 1.325(11) . ?
C95A C96A 1.419(15) . ?
C95B C96B 1.35(4) . ?
C96A C97 1.401(16) . ?
C96B C97 1.48(4) . ?
C97 C98 1.292(12) . ?
C97 C100 1.523(9) . ?
C98 C99 1.392(11) . ?
C101 C102 1.488(8) . ?
C102 C103 1.393(10) . ?
C102 C107 1.375(10) . ?
C103 C104 1.394(10) . ?
C104 C105 1.383(10) . ?
C105 C106 1.372(9) . ?
C106 C107 1.388(9) . ?
C108 C109 1.498(7) . ?
C109 C110 1.392(8) . ?
C109 C114 1.385(7) . ?
C110 C111 1.391(8) . ?
C111 C112 1.403(8) . ?
C111 C122 1.500(9) . ?
C112 C113 1.397(8) . ?
C113 C114 1.388(8) . ?
C113 C115 1.496(7) . ?
C116 C117 1.377(11) . ?
C116 C121 1.390(10) . ?
C117 C118 1.393(9) . ?
C118 C119 1.384(12) . ?
C119 C120 1.384(11) . ?
C120 C121 1.391(9) . ?
C123 C124 1.379(8) . ?
C123 C128 1.393(9) . ?
C124 C125 1.368(10) . ?
C125 C126 1.372(10) . ?
C126 C127 1.358(10) . ?
C126 C129 1.503(9) . ?
C127 C128 1.385(9) . ?
O0AA C138 1.244(14) . ?
N17 C136 1.478(18) . ?
N17 C137 1.436(16) . ?
N17 C138 1.316(15) . ?
O47 C135 1.192(10) . ?
N18 C2AA 1.429(12) . ?
N18 C134 1.381(14) . ?
N18 C135 1.352(12) . ?
N19 C140 1.120(2) . ?
C139 C140 1.540(2) . ?
N20 C142 1.121(2) . ?
C141 C142 1.540(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
O27 Cd1 O29 91.1(4) . . ?
O27 Cd1 O30 97.5(2) . . ?
O27 Cd1 O31 152.3(2) . . ?
O27 Cd1 O45 94.6(3) . 4_666 ?
O27 Cd1 C71 124.9(3) . . ?
O28 Cd1 O27 111.1(2) . . ?
O28 Cd1 O29 88.3(3) . . ?
O28 Cd1 O30 151.4(2) . . ?
O28 Cd1 O31 96.6(2) . . ?
O28 Cd1 O45 89.8(2) . 4_666 ?
O28 Cd1 C71 123.9(3) . . ?
O29 Cd1 O30 93.2(3) . . ?
O29 Cd1 O31 88.7(3) . . ?
O29 Cd1 O45 174.3(3) . 4_666 ?
O29 Cd1 C71 93.3(3) . . ?
O30 Cd1 O31 54.9(2) . . ?
O30 Cd1 C71 27.4(3) . . ?
O31 Cd1 C71 27.6(2) . . ?
O45 Cd1 O30 86.0(2) 4_666 . ?
O45 Cd1 O31 86.2(2) 4_666 . ?
O45 Cd1 C71 83.3(2) 4_666 . ?
O1 Cd2 O24 81.85(19) 1_444 1_445 ?
O26 Cd2 O1 92.4(2) 4_565 1_444 ?
O26 Cd2 O24 174.2(2) 4_565 1_445 ?
O26 Cd2 O44 92.4(2) 4_565 . ?
O26 Cd2 O45 95.1(2) 4_565 . ?
O26 Cd2 O46 91.7(2) 4_565 . ?
O44 Cd2 O1 174.1(2) . 1_444 ?
O44 Cd2 O24 93.37(19) . 1_445 ?
O44 Cd2 O45 94.9(2) . . ?
O44 Cd2 O46 89.6(2) . . ?
O45 Cd2 O1 88.2(2) . 1_444 ?
O45 Cd2 O24 85.0(2) . 1_445 ?
O46 Cd2 O1 86.8(2) . 1_444 ?
O46 Cd2 O24 87.80(19) . 1_445 ?
O46 Cd2 O45 171.7(2) . . ?
O1 Cd3 O24 76.39(15) . 1_556 ?
O1 Cd3 C1 27.3(2) . . ?
O1 Cd3 C2 143.5(2) . . ?
O1 Cd3 C62 87.85(18) . 1_556 ?
O2 Cd3 O1 54.4(2) . . ?
O2 Cd3 O4 131.6(3) . . ?
O2 Cd3 O5 90.3(2) . . ?
O2 Cd3 O23 87.6(2) . 1_556 ?
O2 Cd3 O24 110.65(17) . 1_556 ?
O2 Cd3 C1 27.2(3) . . ?
O2 Cd3 C2 113.3(3) . . ?
O2 Cd3 C62 99.0(2) . 1_556 ?
O3A Cd3 O1 76.0(6) . . ?
O3A Cd3 O2 115.7(7) . . ?
O3A Cd3 O4 91.5(6) . . ?
O3A Cd3 O5 77.9(5) . . ?
O3A Cd3 O23 144.9(6) . 1_556 ?
O3A Cd3 O24 91.5(5) . 1_556 ?
O3A Cd3 C1 97.0(7) . . ?
O3A Cd3 C2 82.3(6) . . ?
O3A Cd3 C62 119.0(6) . 1_556 ?
O3B Cd3 O1 91.3(4) . . ?
O3B Cd3 O2 137.8(5) . . ?
O3B Cd3 O4 77.7(5) . . ?
O3B Cd3 O5 84.8(5) . . ?
O3B Cd3 C1 116.0(5) . . ?
O3B Cd3 C2 78.4(5) . . ?
O4 Cd3 O1 167.2(3) . . ?
O4 Cd3 O5 55.5(2) . . ?
O4 Cd3 O23 91.2(2) . 1_556 ?
O4 Cd3 O24 107.55(19) . 1_556 ?
O4 Cd3 C1 157.6(3) . . ?
O4 Cd3 C2 27.9(3) . . ?
O4 Cd3 C62 101.2(2) . 1_556 ?
O5 Cd3 O1 117.47(19) . . ?
O5 Cd3 O24 159.1(2) . 1_556 ?
O5 Cd3 C1 106.1(2) . . ?
O5 Cd3 C2 27.7(3) . . ?
O5 Cd3 C62 153.3(2) . 1_556 ?
O23 Cd3 O1 100.8(2) 1_556 . ?
O23 Cd3 O5 130.5(3) 1_556 . ?
O23 Cd3 O24 54.57(19) 1_556 1_556 ?
O23 Cd3 C1 93.6(2) 1_556 . ?
O23 Cd3 C2 113.6(3) 1_556 . ?
O23 Cd3 C62 26.9(2) 1_556 1_556 ?
O24 Cd3 C1 93.00(17) 1_556 . ?
O24 Cd3 C2 133.7(3) 1_556 . ?
O24 Cd3 C62 27.7(2) 1_556 1_556 ?
C1 Cd3 C62 92.81(19) . 1_556 ?
C2 Cd3 C1 133.2(3) . . ?
C2 Cd3 C62 128.5(2) . 1_556 ?
O10 Cd4 Cd6 47.03(11) . . ?
O10 Cd4 O40 80.77(16) . 1_565 ?
O15 Cd4 Cd6 38.48(10) . . ?
O15 Cd4 O10 78.66(15) . . ?
O15 Cd4 O16 102.66(19) . . ?
O15 Cd4 O17 162.31(19) . . ?
O15 Cd4 O18 98.35(17) . . ?
O15 Cd4 O40 77.84(17) . 1_565 ?
O16 Cd4 Cd6 78.06(13) . . ?
O16 Cd4 O10 84.42(18) . . ?
O16 Cd4 O40 164.79(17) . 1_565 ?
O17 Cd4 Cd6 140.61(13) . . ?
O17 Cd4 O10 94.36(17) . . ?
O17 Cd4 O16 92.69(18) . . ?
O17 Cd4 O40 85.04(16) . 1_565 ?
O18 Cd4 Cd6 130.62(12) . . ?
O18 Cd4 O10 176.87(16) . . ?
O18 Cd4 O16 97.2(2) . . ?
O18 Cd4 O17 88.25(18) . . ?
O18 Cd4 O40 97.77(18) . 1_565 ?
O40 Cd4 Cd6 94.17(9) 1_565 . ?
O13A Cd5 O14 82.8(5) . . ?
O13A Cd5 O19A 165.7(8) . . ?
O14 Cd5 O13B 107.4(5) . . ?
O15 Cd5 O13A 87.5(4) . . ?
O15 Cd5 O13B 87.2(4) . . ?
O15 Cd5 O14 85.7(3) . . ?
O15 Cd5 O19A 92.8(8) . . ?
O19A Cd5 O14 83.0(7) . . ?
O19B Cd5 O13B 156.4(12) . . ?
O19B Cd5 O14 96.1(11) . . ?
O19B Cd5 O15 95.6(15) . . ?
O20 Cd5 O13A 96.8(5) . . ?
O20 Cd5 O13B 72.1(5) . . ?
O20 Cd5 O14 168.1(3) . . ?
O20 Cd5 O15 82.43(19) . . ?
O20 Cd5 O19A 97.4(7) . . ?
O20 Cd5 O19B 85.0(11) . . ?
O10 Cd6 Cd4 43.84(9) . . ?
O11 Cd6 Cd4 122.64(17) . . ?
O11 Cd6 O10 83.8(2) . . ?
O11 Cd6 O34 91.9(3) . 4_676 ?
O11 Cd6 O36 88.2(3) . 1_565 ?
O12 Cd6 Cd4 137.4(2) . . ?
O12 Cd6 O10 178.8(2) . . ?
O12 Cd6 O11 95.2(3) . . ?
O12 Cd6 O34 94.6(3) . 4_676 ?
O12 Cd6 O36 102.6(3) . 1_565 ?
O15 Cd6 Cd4 38.94(10) . . ?
O15 Cd6 O10 76.17(14) . . ?
O15 Cd6 O11 159.9(2) . . ?
O15 Cd6 O12 104.8(2) . . ?
O15 Cd6 O34 86.4(2) . 4_676 ?
O15 Cd6 O36 87.6(2) . 1_565 ?
O34 Cd6 Cd4 67.71(18) 4_676 . ?
O34 Cd6 O10 86.13(19) 4_676 . ?
O34 Cd6 O36 162.7(2) 4_676 1_565 ?
O36 Cd6 Cd4 97.79(13) 1_565 . ?
O36 Cd6 O10 76.67(18) 1_565 . ?
O9 Cd7 O36 90.0(2) 1_545 . ?
O9 Cd7 O37 142.8(2) 1_545 . ?
O9 Cd7 O38 93.0(4) 1_545 . ?
O9 Cd7 O39 99.6(2) 1_545 . ?
O9 Cd7 O40 105.91(18) 1_545 . ?
O9 Cd7 C100 115.8(3) 1_545 . ?
O9 Cd7 C101 103.7(2) 1_545 . ?
O36 Cd7 O40 109.2(2) . . ?
O36 Cd7 C100 27.6(2) . . ?
O36 Cd7 C101 137.0(2) . . ?
O37 Cd7 O36 54.0(2) . . ?
O37 Cd7 O40 96.04(19) . . ?
O37 Cd7 C100 27.1(2) . . ?
O37 Cd7 C101 109.5(2) . . ?
O38 Cd7 O36 105.4(4) . . ?
O38 Cd7 O37 88.6(4) . . ?
O38 Cd7 O40 140.2(4) . . ?
O38 Cd7 C100 93.3(4) . . ?
O38 Cd7 C101 114.2(4) . . ?
O39 Cd7 O36 163.0(2) . . ?
O39 Cd7 O37 117.6(2) . . ?
O39 Cd7 O38 88.2(4) . . ?
O39 Cd7 O40 54.80(19) . . ?
O39 Cd7 C100 144.3(3) . . ?
O39 Cd7 C101 26.8(2) . . ?
O40 Cd7 C100 108.5(3) . . ?
O40 Cd7 C101 27.97(19) . . ?
C100 Cd7 C101 130.4(3) . . ?
Cd2 O1 Cd3 98.29(17) 1_666 . ?
C1 O1 Cd2 143.4(5) . 1_666 ?
C1 O1 Cd3 89.1(5) . . ?
C1 O2 Cd3 96.5(5) . . ?
C133 O3A Cd3 133.9(13) 1_666 . ?
C1A O3B Cd3 134.4(10) 1_666 . ?
C2 O4 Cd3 92.5(5) . . ?
C2 O5 Cd3 91.0(5) . . ?
C24 O9 Cd7 108.4(5) . 1_565 ?
Cd4 O10 Cd6 89.13(15) . . ?
C24 O10 Cd4 142.6(4) . . ?
C24 O10 Cd6 127.9(3) . . ?
C25 O11 Cd6 120.3(8) . . ?
C28 O12 Cd6 126.2(6) . . ?
C28 O13A Cd5 127.4(10) . . ?
C28 O13B Cd5 149.9(14) . . ?
C35 O14 Cd5 120.9(8) . . ?
Cd5 O15 Cd4 120.0(2) . . ?
Cd5 O15 Cd6 120.8(2) . . ?
Cd6 O15 Cd4 102.58(16) . . ?
C92 O16 Cd4 124.0(5) 4_676 . ?
C38 O17 Cd4 119.5(4) . . ?
C41 O18 Cd4 132.5(5) . . ?
C41 O19A Cd5 127.0(12) . . ?
C41 O19B Cd5 144(3) . . ?
C62 O23 Cd3 94.6(5) . 1_554 ?
Cd2 O24 Cd3 97.57(15) 1_665 1_554 ?
C62 O24 Cd2 129.9(4) . 1_665 ?
C62 O24 Cd3 88.6(4) . 1_554 ?
C70 O26 Cd2 136.3(5) . 4_666 ?
C70 O27 Cd1 133.5(6) . . ?
C129 O28 Cd1 131.1(5) 4_666 . ?
C71 O30 Cd1 93.2(5) . . ?
C71 O31 Cd1 89.4(4) . . ?
C92 O34 Cd6 133.8(6) . 4_575 ?
Cd6 O36 Cd7 112.3(2) 1_545 . ?
C100 O36 Cd6 127.7(7) . 1_545 ?
C100 O36 Cd7 88.6(5) . . ?
C100 O37 Cd7 92.2(5) . . ?
C101 O39 Cd7 97.7(4) . . ?
Cd4 O40 Cd7 108.46(16) 1_545 . ?
C101 O40 Cd4 136.0(4) . 1_545 ?
C101 O40 Cd7 86.2(4) . . ?
C129 O44 Cd2 135.6(4) . . ?
Cd2 O45 Cd1 105.0(2) . 4_565 ?
C1A O45 Cd2 127.6(9) . . ?
C133 O45 Cd1 121.3(15) . 4_565 ?
C133 O45 Cd2 124.4(17) . . ?
C130 O46 Cd2 124.0(6) . . ?
C9 N1 C6 126.2(5) . . ?
C17 N2 C18 126.4(5) . . ?
C25 N3 C26 123.5(11) . . ?
C25 N3 C27 119.3(10) . . ?
C26 N3 C27 117.3(10) . . ?
C16 N4 C32 127.6(5) 4_685 . ?
C35 N5 C36 119.8(11) . . ?
C35 N5 C37 124.9(12) . . ?
C37 N5 C36 114.5(14) . . ?
C38 N6A C39A 131.4(11) . . ?
C38 N6A C40A 109.8(11) . . ?
C39A N6A C40A 118.6(13) . . ?
C38 N6B C39B 115.8(10) . . ?
C38 N6B C40B 128.8(13) . . ?
C40B N6B C39B 115.4(14) . . ?
C48 N7 C45 127.3(5) . . ?
C55 N8 C56 124.9(5) . . ?
C63 N9 C64 126.2(5) . . ?
C78 N10 C75 126.1(6) . . ?
C85 N11 C86 126.6(5) . . ?
C93 N12 C94 125.8(5) . . ?
C108 N13 C105 124.9(5) . . ?
C122 N14 C123 124.7(5) . . ?
C115 N15 C116 127.9(6) . . ?
C1B N16A C0AA 118.9(18) . . ?
C1B N16A C130 143(2) . . ?
C130 N16A C0AA 94.6(16) . . ?
C130 N16B C131 133.6(17) . . ?
C130 N16B C132 119.2(19) . . ?
C132 N16B C131 107(2) . . ?
O1 C1 Cd3 63.6(4) . . ?
O1 C1 O2 119.8(6) . . ?
O1 C1 C119 121.2(8) . 4_666 ?
O2 C1 Cd3 56.4(3) . . ?
O2 C1 C119 119.0(8) . 4_666 ?
C119 C1 Cd3 174.6(7) 4_666 . ?
O3B C1A O45 127.6(15) 1_444 . ?
O4 C2 Cd3 59.6(4) . . ?
O4 C2 O5 120.5(7) . . ?
O4 C2 C3 118.3(8) . . ?
O5 C2 Cd3 61.3(4) . . ?
O5 C2 C3 121.0(8) . . ?
C3 C2 Cd3 169.4(10) . . ?
C4 C3 C2 121.8(8) . . ?
C4 C3 C8 118.9(6) . . ?
C8 C3 C2 119.3(7) . . ?
C3 C4 C5 120.9(7) . . ?
C4 C5 C6 120.7(7) . . ?
C5 C6 N1 117.0(6) . . ?
C7 C6 N1 123.7(6) . . ?
C7 C6 C5 119.3(6) . . ?
C6 C7 C8 118.6(8) . . ?
C3 C8 C7 121.6(8) . . ?
O6 C9 N1 123.8(5) . . ?
O6 C9 C10 119.5(5) . . ?
N1 C9 C10 116.6(5) . . ?
C11 C10 C9 125.2(5) . . ?
C11 C10 C15 119.8(5) . . ?
C15 C10 C9 115.0(5) . . ?
C10 C11 C12 120.0(5) . . ?
C11 C12 C16 115.5(5) . . ?
C13 C12 C11 119.0(5) . . ?
C13 C12 C16 125.1(5) . . ?
C12 C13 C14 121.6(5) . . ?
C13 C14 C17 119.3(5) . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 C17 121.6(5) . . ?
C14 C15 C10 120.6(5) . . ?
O7 C16 N4 121.9(5) . 4_586 ?
O7 C16 C12 120.6(5) . . ?
N4 C16 C12 117.5(5) 4_586 . ?
O8 C17 N2 122.9(5) . . ?
O8 C17 C14 121.3(5) . . ?
N2 C17 C14 115.8(5) . . ?
C19 C18 N2 122.6(5) . . ?
C19 C18 C23 119.2(6) . . ?
C23 C18 N2 118.1(5) . . ?
C18 C19 C20 119.3(6) . . ?
C19 C20 C21 120.6(7) . . ?
C20 C21 C24 120.2(6) . . ?
C22 C21 C20 119.1(6) . . ?
C22 C21 C24 120.7(6) . . ?
C21 C22 C23 120.9(6) . . ?
C22 C23 C18 120.8(6) . . ?
O9 C24 O10 123.7(6) . . ?
O9 C24 C21 117.2(6) . . ?
O10 C24 C21 119.0(7) . . ?
O11 C25 N3 127.8(13) . . ?
O12 C28 O13A 121.8(10) . . ?
O12 C28 O13B 120.5(9) . . ?
O12 C28 C29 118.1(9) . . ?
O13A C28 C29 113.2(9) . . ?
O13B C28 C29 119.2(12) . . ?
C28 C29 C30B 112.2(11) . . ?
C30A C29 C28 119.8(9) . . ?
C34 C29 C28 123.0(9) . . ?
C34 C29 C30A 115.7(8) . . ?
C34 C29 C30B 114.2(10) . . ?
C29 C30A C31A 119.6(12) . . ?
C31B C30B C29 110.7(17) . . ?
C32 C31A C30A 120.7(15) . . ?
C30B C31B C32 122.2(16) . . ?
N4 C32 C31B 112.5(9) . . ?
C31A C32 N4 119.3(9) . . ?
C31A C32 C33 114.3(9) . . ?
C33 C32 N4 124.5(6) . . ?
C33 C32 C31B 116.1(10) . . ?
C32 C33 C34 121.3(7) . . ?
C29 C34 C33 121.7(8) . . ?
O14 C35 N5 126.2(11) . . ?
O17 C38 N6A 141.7(8) . . ?
O17 C38 N6B 111.7(7) . . ?
O18 C41 O19A 128.2(14) . . ?
O18 C41 O19B 120.9(19) . . ?
O18 C41 C42 117.0(6) . . ?
O19A C41 C42 113.6(13) . . ?
O19B C41 C42 120(2) . . ?
C43 C42 C41 120.3(6) . . ?
C47 C42 C41 121.8(6) . . ?
C47 C42 C43 117.8(6) . . ?
C44 C43 C42 120.4(7) . . ?
C45 C44 C43 120.5(7) . . ?
C44 C45 N7 117.3(5) . . ?
C44 C45 C46 120.3(6) . . ?
C46 C45 N7 122.3(5) . . ?
C47 C46 C45 118.9(6) . . ?
C46 C47 C42 121.8(6) . . ?
O21 C48 N7 123.4(5) . . ?
O21 C48 C49 119.4(5) . . ?
N7 C48 C49 117.2(5) . . ?
C50 C49 C48 124.5(5) . . ?
C54 C49 C48 116.4(5) . . ?
C54 C49 C50 119.2(5) . . ?
C49 C50 C51 120.1(5) . . ?
C50 C51 C55 119.9(5) . . ?
C52 C51 C50 120.5(5) . . ?
C52 C51 C55 119.0(5) . . ?
C51 C52 C53 119.4(5) . . ?
C52 C53 C54 120.2(5) . . ?
C52 C53 C63 117.4(5) . . ?
C54 C53 C63 122.4(5) . . ?
C53 C54 C49 120.5(5) . . ?
O22 C55 N8 123.6(5) . . ?
O22 C55 C51 121.9(5) . . ?
N8 C55 C51 114.5(5) . . ?
C57 C56 N8 121.9(6) . . ?
C57 C56 C61 119.8(6) . . ?
C61 C56 N8 118.2(7) . . ?
C56 C57 C58 119.5(6) . . ?
C59 C58 C57 121.0(7) . . ?
C58 C59 C62 122.1(7) . . ?
C60 C59 C58 118.5(6) . . ?
C60 C59 C62 119.4(7) . . ?
C59 C60 C61 122.5(8) . . ?
C60 C61 C56 118.6(8) . . ?
O23 C62 Cd3 58.6(4) . 1_554 ?
O23 C62 O24 122.1(6) . . ?
O23 C62 C59 120.0(7) . . ?
O24 C62 Cd3 63.6(3) . 1_554 ?
O24 C62 C59 117.8(7) . . ?
C59 C62 Cd3 178.5(6) . 1_554 ?
O25 C63 N9 124.9(5) . . ?
O25 C63 C53 120.6(5) . . ?
N9 C63 C53 114.4(5) . . ?
C65 C64 N9 123.9(6) . . ?
C65 C64 C69 118.7(6) . . ?
C69 C64 N9 117.4(5) . . ?
C64 C65 C66 119.4(7) . . ?
C67 C66 C65 121.7(7) . . ?
C66 C67 C68 118.8(6) . . ?
C66 C67 C70 120.5(6) . . ?
C68 C67 C70 120.6(7) . . ?
C69 C68 C67 120.7(6) . . ?
C68 C69 C64 120.6(6) . . ?
O26 C70 O27 127.2(7) . . ?
O26 C70 C67 115.4(7) . . ?
O27 C70 C67 117.3(8) . . ?
O30 C71 Cd1 59.3(4) . . ?
O30 C71 O31 121.7(7) . . ?
O30 C71 C72 117.6(8) . . ?
O31 C71 Cd1 63.0(4) . . ?
O31 C71 C72 120.7(8) . . ?
C72 C71 Cd1 170.8(7) . . ?
C73 C72 C71 121.1(7) . . ?
C73 C72 C77 119.1(7) . . ?
C77 C72 C71 119.5(8) . . ?
C72 C73 C74 120.6(7) . . ?
C73 C74 C75 120.6(7) . . ?
N10 C75 C74 115.9(6) . . ?
C76 C75 N10 123.8(6) . . ?
C76 C75 C74 120.2(7) . . ?
C75 C76 C77 117.4(7) . . ?
C72 C77 C76 122.1(8) . . ?
O32 C78 N10 122.8(6) . . ?
O32 C78 C79 120.4(5) . . ?
N10 C78 C79 116.8(5) . . ?
C80 C79 C78 124.7(5) . . ?
C80 C79 C84 118.8(5) . . ?
C84 C79 C78 116.4(5) . . ?
C81 C80 C79 120.2(5) . . ?
C80 C81 C85 117.1(5) . . ?
C82 C81 C80 120.7(5) . . ?
C82 C81 C85 122.0(5) . . ?
C81 C82 C83 119.1(5) . . ?
C82 C83 C93 114.9(5) . . ?
C84 C83 C82 119.6(5) . . ?
C84 C83 C93 125.4(5) . . ?
C83 C84 C79 121.5(5) . . ?
O33 C85 N11 123.5(6) . . ?
O33 C85 C81 119.3(5) . . ?
N11 C85 C81 117.0(5) . . ?
C87 C86 N11 124.3(6) . . ?
C87 C86 C91 119.1(6) . . ?
C91 C86 N11 116.6(6) . . ?
C86 C87 C88 120.0(6) . . ?
C87 C88 C89 121.5(6) . . ?
C88 C89 C90 117.6(7) . . ?
C88 C89 C92 121.1(6) . . ?
C90 C89 C92 121.3(6) . . ?
C91 C90 C89 122.0(7) . . ?
C90 C91 C86 120.0(7) . . ?
O16 C92 C89 117.7(6) 4_575 . ?
O34 C92 O16 124.2(7) . 4_575 ?
O34 C92 C89 118.1(7) . . ?
O35 C93 N12 122.9(5) . . ?
O35 C93 C83 121.3(5) . . ?
N12 C93 C83 115.8(5) . . ?
N12 C94 C95B 119.6(12) . . ?
C95A C94 N12 124.5(7) . . ?
C99 C94 N12 118.3(6) . . ?
C99 C94 C95A 115.9(7) . . ?
C99 C94 C95B 108.8(15) . . ?
C94 C95A C96A 120.7(10) . . ?
C96B C95B C94 117(3) . . ?
C97 C96A C95A 117.5(11) . . ?
C95B C96B C97 118(3) . . ?
C96A C97 C100 117.9(8) . . ?
C96B C97 C100 116.7(13) . . ?
C98 C97 C96A 116.9(9) . . ?
C98 C97 C96B 113.5(11) . . ?
C98 C97 C100 123.7(8) . . ?
C97 C98 C99 122.2(8) . . ?
C94 C99 C98 121.6(8) . . ?
O36 C100 Cd7 63.8(4) . . ?
O36 C100 C97 116.5(8) . . ?
O37 C100 Cd7 60.7(4) . . ?
O37 C100 O36 121.9(7) . . ?
O37 C100 C97 121.6(8) . . ?
C97 C100 Cd7 163.9(8) . . ?
O39 C101 Cd7 55.5(3) . . ?
O39 C101 O40 121.2(5) . . ?
O39 C101 C102 119.3(6) . . ?
O40 C101 Cd7 65.8(3) . . ?
O40 C101 C102 119.4(6) . . ?
C102 C101 Cd7 174.7(5) . . ?
C103 C102 C101 118.4(6) . . ?
C107 C102 C101 122.2(6) . . ?
C107 C102 C103 119.3(6) . . ?
C104 C103 C102 120.4(7) . . ?
C105 C104 C103 118.2(7) . . ?
C104 C105 N13 116.6(6) . . ?
C106 C105 N13 121.0(6) . . ?
C106 C105 C104 122.3(6) . . ?
C105 C106 C107 118.4(6) . . ?
C102 C107 C106 121.2(6) . . ?
O41 C108 N13 123.8(5) . . ?
O41 C108 C109 120.3(5) . . ?
N13 C108 C109 115.9(5) . . ?
C110 C109 C108 120.7(5) . . ?
C114 C109 C108 117.9(5) . . ?
C114 C109 C110 120.7(5) . . ?
C109 C110 C111 119.9(5) . . ?
C110 C111 C112 119.3(5) . . ?
C110 C111 C122 125.8(5) . . ?
C112 C111 C122 115.0(5) . . ?
C113 C112 C111 120.3(5) . . ?
C112 C113 C115 121.1(5) . . ?
C114 C113 C112 119.7(5) . . ?
C114 C113 C115 119.1(5) . . ?
C113 C114 C109 119.9(5) . . ?
O42 C115 N15 125.1(5) . . ?
O42 C115 C113 121.1(6) . . ?
N15 C115 C113 113.8(5) . . ?
C117 C116 N15 117.3(6) . . ?
C117 C116 C121 120.2(6) . . ?
C121 C116 N15 122.4(7) . . ?
C116 C117 C118 120.8(7) . . ?
C119 C118 C117 119.3(8) . . ?
C118 C119 C1 120.2(7) . 4_565 ?
C118 C119 C120 119.7(6) . . ?
C120 C119 C1 120.1(7) . 4_565 ?
C119 C120 C121 121.2(7) . . ?
C120 C121 C116 118.8(7) . . ?
O43 C122 N14 122.6(6) . . ?
O43 C122 C111 120.0(6) . . ?
N14 C122 C111 117.4(5) . . ?
C124 C123 N14 118.3(6) . . ?
C124 C123 C128 119.5(6) . . ?
C128 C123 N14 122.2(5) . . ?
C125 C124 C123 120.3(6) . . ?
C124 C125 C126 121.4(6) . . ?
C125 C126 C129 120.9(6) . . ?
C127 C126 C125 117.8(6) . . ?
C127 C126 C129 121.3(6) . . ?
C126 C127 C128 123.2(6) . . ?
C127 C128 C123 117.7(6) . . ?
O28 C129 O44 125.7(6) 4_565 . ?
O28 C129 C126 118.1(7) 4_565 . ?
O44 C129 C126 116.2(6) . . ?
O46 C130 N16A 148.3(14) . . ?
O46 C130 N16B 118.8(11) . . ?
O3A C133 O45 126(2) 1_444 . ?
C137 N17 C136 119.7(12) . . ?
C138 N17 C136 120.7(11) . . ?
C138 N17 C137 119.6(13) . . ?
O0AA C138 N17 123.1(12) . . ?
C134 N18 C2AA 117.4(9) . . ?
C135 N18 C2AA 122.2(9) . . ?
C135 N18 C134 120.3(8) . . ?
O47 C135 N18 124.1(9) . . ?
N19 C140 C139 169(3) . . ?
N20 C142 C141 172.0(12) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.707 -0.884 -0.030 6864.7 1510.8 ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.970
_oxdiff_exptl_absorpt_empirical_full_min 0.663
####################################################################### 
# 
# 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_xstr1407_auto
_database_code_depnum_ccdc_archive 'CCDC 2243757'
loop_
_audit_author_name
_audit_author_address
'Faiza Habib'
;University college London
United Kingdom
;
_audit_update_record             
;
2023-06-12 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_audit_creation_date             2022-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        xstr1407
_chemical_formula_moiety         
'C153.5 H107.5 Cd7 N19 O40, 6(C3 H6 O), 0.25(C8 H11 N)'
_chemical_formula_sum            'C173.50 H146.25 Cd7 N19.25 O46'
_chemical_formula_weight         4023.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cd7C150H110N25O35
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1427(3)
_cell_length_b                   43.1990(6)
_cell_length_c                   33.7991(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.7053(16)
_cell_angle_gamma                90
_cell_volume                     20580.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27817
_cell_measurement_temperature    158(11)
_cell_measurement_theta_max      73.3860
_cell_measurement_theta_min      3.9850
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.326
_exptl_absorpt_coefficient_mu    6.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8104
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83443
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.736
_diffrn_reflns_theta_min         3.453
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      158(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -9.00   1.00   12.02    --  -43.17 125.00 -30.00   74
  2  ω    -65.00  29.00   1.00   12.02    --  -43.17  38.00 -60.00   94
  3  ω     10.00  40.00   1.00   12.02    --   43.17 -99.00 -60.00   30
  4  ω     38.00  79.00   1.00   12.02    --   43.17 -99.00 -90.00   41
  5  ω     39.00  66.00   1.00   48.06    --  105.83 -61.00-180.00   27
  6  ω    108.00 133.00   1.00   48.06    --  105.83 -61.00-180.00   25
  7  ω    118.00 151.00   1.00   48.06    --  105.83 125.00 150.00   33
  8  ω     41.00 136.00   1.00   48.06    --  105.83 -77.00  60.00   95
  9  ω     82.00 142.00   1.00   48.06    --  105.83  45.00  30.00   60
 10  ω     80.00 172.00   1.00   48.06    --  105.83  61.00 -30.00   92
 11  ω     48.00 137.00   1.00   48.06    --  105.83 -77.00-120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0854327000
_diffrn_orient_matrix_UB_12      -0.0202576000
_diffrn_orient_matrix_UB_13      -0.0088079000
_diffrn_orient_matrix_UB_21      0.0668896000
_diffrn_orient_matrix_UB_22      0.0277622000
_diffrn_orient_matrix_UB_23      0.0086329000
_diffrn_orient_matrix_UB_31      0.0132801000
_diffrn_orient_matrix_UB_32      -0.0094973000
_diffrn_orient_matrix_UB_33      0.0440428000
_diffrn_oxdiff_digest_frames     
;
01980541ef50674718361a5f4f87bc324300027fe6b
;
_diffrn_oxdiff_digest_hkl        
;
01f999a32d950966359f2accc36fcd2feeb624
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29576
_reflns_number_total             40194
_reflns_odcompleteness_completeness 99.80
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         5.109
_refine_diff_density_min         -2.444
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2103
_refine_ls_number_reflns         40194
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0886
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1390P)²+99.2887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All H(H,H) groups, All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N20-C184 = N20-C185
 1.45 with sigma of 0.02
 C172-C174 = C172-C173
 1.54 with sigma of 0.02
 O47-C175
 2.3 with sigma of 0.02
 C160-C162 = C160-C161 = C166-C168 = C166-C167 = C159-C157 = C157-C158 = C170-
 C169 = C169-C171 = C163-C165 = C164-C163 = C172-C174 = C172-C173 = C176-C175 =
 C176-C177
 1.54 with sigma of 0.02
 C176-C177 = C176-C175
 1.54 with sigma of 0.02
 C166-C167 = C166-C168
 1.54 with sigma of 0.02
 C159-C157 = C158-C157 = C167-C166 = C168-C166 = C161-C160 = C162-C160 = C165-
 C163 = C164-C163 = C170-C169 = C171-C169 = C176-C175 = C177-C176 = C173-C172 =
 C174-C172
 1.54 with sigma of 0.002
 O43-C166 = O44-C160 = O41-C157 = O42-C169 = O46-C172 = O45-C163 = O47-C176
 1.23 with sigma of 0.002
 Cd5-N10
 2.3 with sigma of 0.002
 O46-C173
 2.4 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim N10 \\sim C77 \\sim C78 \\sim C79 \\sim C80: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
Uanis(C176) \\sim Ueq, Uanis(C175) \\sim Ueq, Uanis(O47) \\sim Ueq, Uanis(C177)
\\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C174) \\sim Ueq,
Uanis(O46) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C165) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(O45)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N11) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C82) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O41) \\sim Ueq, Uanis(C157) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C158)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N10) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(N1) = Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C1)
Uanis(C169) = Uanis(C171) = Uanis(C170) = Uanis(O42)
Uanis(N20) = Uanis(C185) = Uanis(C184) = Uanis(C183) = Uanis(C178) =
Uanis(C182) = Uanis(C179) = Uanis(C181) = Uanis(C180)
Uanis(N2) = Uanis(C41A) = Uanis(C40A) = Uanis(C40B) = Uanis(C41B) = Uanis(C39)
= Uanis(C38) = Uanis(C37)
Uanis(O32) = Uanis(C122) = Uanis(O33)
Uanis(C81) = Uanis(N10) = Uanis(C77) = Uanis(C78) = Uanis(C79) = Uanis(C80)
4. Others
 Fixed Sof: C1(0.5) H1(0.5) C2(0.5) H2(0.5) C3(0.5) H3A(0.5) C4(0.5) H4A(0.5)
 C5(0.5) H5A(0.5) H39(0.65) H39A(0.35) C41B(0.65) H41B(0.65) C40B(0.65)
 H40B(0.65) C172(0.5) C174(0.5) H0AA(0.5) H1AA(0.5) H2AA(0.5) C173(0.5)
 H3AA(0.5) H4AA(0.5) H5AA(0.5) C185(0.25) H6AA(0.25) H7AA(0.25) H8AA(0.25)
 N20(0.25) C184(0.25) H9AA(0.25) H0BA(0.25) H1BA(0.25) O47(0.5) C176(0.5)
 C175(0.5) H5BA(0.5) H6BA(0.5) H7BA(0.5) C177(0.5) H8BA(0.5) H9BA(0.5)
 H0CA(0.5) C183(0.25) C178(0.25) H1CA(0.25) C179(0.25) H2CA(0.25) C180(0.25)
 H3CA(0.25) C181(0.25) H4CA(0.25) C182(0.25) H5CA(0.25) O46(0.5) C40A(0.35)
 H40A(0.35) C41A(0.35) H41A(0.35)
 Fixed Uiso: H9AA(0.14573)
5.a Rotating group:
 O22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 N8(H8), N16(H16), N6(H6), N3(H3), N15(H15), N14(H14), N18(H18), C87(H87),
 C88(H88), C89(H89), C90(H90), C91(H91), N7(H7), N5(H5), N17(H17), N13(H13),
 N4(H4), C51(H51), C150(H150), C15(H15A), C133(H133), C103(H103), C131(H131),
 C101(H101), C105(H105), C19(H19), C55(H55), C17(H17A), C108(H108), C53(H53),
 C135(H135), C23(H23), C149(H149), C142(H142), C47(H47), C98(H98), C48(H48),
 C22(H22), C45(H45), C44(H44), C139(H139), C9(H9), C138(H138), C33(H33),
 C36(H36), C34(H34), C12(H12), C141(H141), C59(H59), C66(H66), C97(H97),
 C112(H112), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C58(H58),
 C61(H61), C30(H30), C1(H1), C2(H2), C3(H3A), C4(H4A), C5(H5A), C120(H120),
 C125(H125), C11(H11), C69(H69), C8(H8A), C127(H127), C119(H119), C31(H31),
 C146(H146), C147(H147), C26(H26), C67(H67), C62(H62), C25(H25), C111(H111),
 C128(H128), C109(H109), C94(H94), C70(H70), C116(H116), C95(H95), C117(H117),
 C124(H124), C39(H39), C39(H39A), C86(H86), C82(H82), C83(H83), C84(H84),
 C85(H85), C38(H38), C152(H152), C156(H156), C155(H155), C154(H154), C153(H153),
  C41B(H41B), C40B(H40B), C37(H37), C81(H81), C77(H77), C78(H78), C79(H79),
 C80(H80), C178(H1CA), C179(H2CA), C180(H3CA), C181(H4CA), C182(H5CA),
 C40A(H40A), C41A(H41A)
5.c Fitted hexagon refined as free rotating group:
 N12(C87,C88,C89,C90,C91), N9(C72,C73,C74,C75,C76), N1(C1,C2,C3,C4,C5),
 C86(N11,C82,C83,C84,C85), C152(N19,C156,C155,C154,C153), C81(N10,C77,C78,C79,
 C80), C183(C178,C179,C180,C181,C182)
5.d Idealised Me refined as rotating group:
 C168(H,HA,HB), C161(HC,HD,HE), C164(HF,HG,HH), C159(HI,HJ,HK), C158(HL,HM,HN),
  C165(HO,HP,HQ), C170(HR,HS,HT), C167(HU,HV,HW), C171(HX,HY,HZ), C174(H0AA,
 H1AA,H2AA), C173(H3AA,H4AA,H5AA), C185(H6AA,H7AA,H8AA), C184(H9AA,H0BA,H1BA),
 C162(H2BA,H3BA,H4BA), C175(H5BA,H6BA,H7BA), C177(H8BA,H9BA,H0CA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cd4 Cd 0.55744(4) 0.58117(2) 0.41060(2) 0.03200(13) Uani 1 1 d . . . . .
Cd2 Cd 0.42753(4) 0.14468(2) 0.45445(2) 0.03438(14) Uani 1 1 d . . . . .
Cd6 Cd 0.61459(5) 0.66109(2) 0.41341(2) 0.03532(14) Uani 1 1 d . . . . .
Cd3 Cd 0.72477(5) 0.39503(2) 0.90320(2) 0.03974(15) Uani 1 1 d . . . . .
Cd7 Cd 0.85151(5) 0.86075(2) -0.11526(2) 0.03893(15) Uani 1 1 d . . . . .
Cd1 Cd 0.64487(5) 0.10163(2) 0.43723(2) 0.04302(16) Uani 1 1 d . . . . .
Cd5 Cd 0.70906(6) 0.61584(2) 0.33039(2) 0.05227(19) Uani 1 1 d D . . . .
O15 O 0.8563(4) 0.32961(12) 0.15981(15) 0.0346(12) Uani 1 1 d . . . . .
O6 O 0.9135(4) -0.08949(12) 0.86713(17) 0.0376(12) Uani 1 1 d . . . . .
O11 O 0.9809(5) 0.39582(13) 0.91882(16) 0.0421(14) Uani 1 1 d . . . . .
O31 O 0.9693(4) 0.82000(13) 0.88496(17) 0.0402(13) Uani 1 1 d . . . . .
O17 O 0.8058(4) 0.38846(13) -0.03143(16) 0.0382(13) Uani 1 1 d . . . . .
O19 O 0.6231(5) 0.54436(13) 0.37506(18) 0.0486(16) Uani 1 1 d . . . . .
O1 O 0.5165(5) 0.13177(16) 0.51001(16) 0.0505(16) Uani 1 1 d . . . . .
O34 O 0.9612(5) 0.82714(13) 0.33575(16) 0.0414(14) Uani 1 1 d . . . . .
O38 O 0.9141(5) 0.82730(12) 0.15003(15) 0.0395(13) Uani 1 1 d . . . . .
O4 O 0.8872(4) 0.07122(12) 0.85396(16) 0.0368(12) Uani 1 1 d . . . . .
O29 O 0.9360(5) 0.70351(12) 0.71828(17) 0.0433(14) Uani 1 1 d . . . . .
O40 O 0.8439(5) 0.85732(17) -0.04996(17) 0.0514(16) Uani 1 1 d . . . . .
O25 O 0.9215(5) 0.57083(13) 0.64800(18) 0.0469(15) Uani 1 1 d . . . . .
O14 O 0.8198(5) 0.26039(14) 0.28435(19) 0.0518(17) Uani 1 1 d . . . . .
O7 O 0.8610(5) 0.18634(14) 0.8650(2) 0.0506(16) Uani 1 1 d . . . . .
O21 O 0.5944(4) 0.62094(12) 0.37264(15) 0.0352(12) Uani 1 1 d . . . . .
O23 O 0.6713(5) 0.58240(15) 0.46132(17) 0.0483(16) Uani 1 1 d . . . . .
O16 O 0.6520(5) 0.37915(17) -0.04059(18) 0.0536(17) Uani 1 1 d . . . . .
O37 O 1.1406(6) 1.07639(14) 0.3538(2) 0.0596(19) Uani 1 1 d . . . . .
O39 O 0.9851(6) 0.87765(13) -0.05621(16) 0.0486(16) Uani 1 1 d . . . . .
O9 O 0.8198(5) 0.34440(15) 0.9023(2) 0.0568(19) Uani 1 1 d . . . . .
O12 O 0.5376(5) 0.17558(14) 0.4314(2) 0.0550(18) Uani 1 1 d . . . . .
O26 O 1.0977(6) 0.59374(15) 0.82340(18) 0.060(2) Uani 1 1 d . . . . .
O13 O 0.6640(6) 0.14896(14) 0.4145(2) 0.0560(18) Uani 1 1 d . . . . .
O32 O 0.7102(7) 0.69605(18) 0.3915(2) 0.0766(16) Uani 1 1 d . . . . .
O24 O 0.7253(5) 0.63020(15) 0.44725(18) 0.0478(15) Uani 1 1 d . . . . .
N8 N 0.7047(6) 0.42226(15) 0.2765(2) 0.0421(17) Uani 1 1 d . . . . .
H8 H 0.699196 0.420872 0.250390 0.051 Uiso 1 1 calc R . . . .
O36 O 1.1812(6) 1.05341(15) 0.4105(2) 0.063(2) Uani 1 1 d . . . . .
O10 O 0.8582(6) 0.41367(19) 0.8795(2) 0.064(2) Uani 1 1 d . . . . .
O8 O 0.6777(7) 0.35082(14) 0.8720(2) 0.067(2) Uani 1 1 d . . . . .
O5 O 0.7612(6) -0.09635(15) 0.8695(3) 0.068(2) Uani 1 1 d . . . . .
N16 N 0.9549(5) 0.78826(15) 0.28996(19) 0.0370(15) Uani 1 1 d . . . . .
H16 H 0.978592 0.782596 0.267803 0.044 Uiso 1 1 calc R . . . .
N6 N 0.7119(5) 0.27841(15) 0.32576(19) 0.0372(16) Uani 1 1 d . . . . .
H6 H 0.682563 0.295433 0.332167 0.045 Uiso 1 1 calc R . . . .
N3 N 0.6741(6) 0.10792(16) 0.68936(19) 0.0416(17) Uani 1 1 d . . . . .
H3 H 0.680430 0.089770 0.701102 0.050 Uiso 1 1 calc R . . . .
N15 N 1.0159(5) 0.69923(14) 0.77923(18) 0.0310(13) Uani 1 1 d . . . . .
H15 H 1.051490 0.686723 0.794685 0.037 Uiso 1 1 calc R . . . .
O30 O 0.9036(7) 0.83691(15) 0.8282(2) 0.066(2) Uani 1 1 d . . . . .
N2 N 0.3719(9) 0.1861(2) 0.4901(3) 0.0776(16) Uani 1 1 d . . . . .
N14 N 1.0745(5) 0.55131(15) 0.7854(2) 0.0375(15) Uani 1 1 d . . . . .
H14 H 1.060531 0.545176 0.760775 0.045 Uiso 1 1 calc R . . . .
N18 N 0.9822(5) 0.87258(15) 0.13298(18) 0.0364(15) Uani 1 1 d . . . . .
H18 H 1.011827 0.889140 0.142784 0.044 Uiso 1 1 calc R . . . .
N12 N 0.5856(4) 0.68634(14) 0.47016(14) 0.0460(18) Uani 1 1 d . . . . .
C87 C 0.5044(5) 0.70408(17) 0.4729(2) 0.069(3) Uani 1 1 d G . . . .
H87 H 0.463596 0.708288 0.449808 0.082 Uiso 1 1 calc R . . . .
C88 C 0.4829(6) 0.7157(2) 0.5095(3) 0.096(5) Uani 1 1 d G . . . .
H88 H 0.427459 0.727783 0.511378 0.116 Uiso 1 1 calc R . . . .
C89 C 0.5427(7) 0.7095(2) 0.54331(19) 0.099(5) Uani 1 1 d G . . . .
H89 H 0.528004 0.717415 0.568303 0.118 Uiso 1 1 calc R . . . .
C90 C 0.6239(7) 0.6918(2) 0.54055(15) 0.089(5) Uani 1 1 d G . . . .
H90 H 0.664685 0.687550 0.563658 0.106 Uiso 1 1 calc R . . . .
C91 C 0.6453(5) 0.68018(18) 0.50397(18) 0.073(4) Uani 1 1 d G . . . .
H91 H 0.700823 0.668053 0.502088 0.088 Uiso 1 1 calc R . . . .
N7 N 0.7138(5) 0.35298(18) 0.14523(18) 0.0395(16) Uani 1 1 d . . . . .
H7 H 0.661211 0.358565 0.155497 0.047 Uiso 1 1 calc R . . . .
O3 O 0.6837(6) 0.15990(15) 0.69734(19) 0.061(2) Uani 1 1 d . . . . .
O35 O 1.0655(7) 0.94548(14) 0.23913(19) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.6265(7) 0.09635(18) 0.50179(17) 0.065(2) Uani 1 1 d . . . . .
O18 O 0.7354(7) 0.39505(15) 0.33297(19) 0.063(2) Uani 1 1 d . . . . .
N5 N 0.7414(6) 0.20965(15) 0.8274(2) 0.0434(17) Uani 1 1 d . . . . .
H5 H 0.696299 0.205916 0.808512 0.052 Uiso 1 1 calc R . . . .
N17 N 1.0724(6) 0.93422(15) 0.3047(2) 0.0395(16) Uani 1 1 d . . . . .
H17 H 1.071493 0.918910 0.321805 0.047 Uiso 1 1 calc R . . . .
N13 N 0.9320(6) 0.61780(16) 0.6191(2) 0.0415(16) Uani 1 1 d . . . . .
H13 H 0.957725 0.636250 0.622446 0.050 Uiso 1 1 calc R . . . .
O28 O 1.1620(6) 0.42455(16) 0.8785(2) 0.064(2) Uani 1 1 d . . . . .
N4 N 0.7566(6) 0.04666(15) 0.8251(2) 0.0417(16) Uani 1 1 d . . . . .
H4 H 0.701524 0.049962 0.811702 0.050 Uiso 1 1 calc R . . . .
O27 O 1.1354(8) 0.45382(19) 0.9291(2) 0.081(3) Uani 1 1 d . . . . .
C46 C 0.6938(6) 0.25199(18) 0.3482(2) 0.0379(18) Uani 1 1 d . . . . .
C102 C 0.9978(6) 0.65415(16) 0.7361(2) 0.0342(17) Uani 1 1 d . . . . .
O20 O 0.6755(8) 0.56518(16) 0.3203(2) 0.076(3) Uani 1 1 d . . . . .
C132 C 0.9860(6) 0.85819(16) 0.2025(2) 0.0319(16) Uani 1 1 d . . . . .
C134 C 1.0293(6) 0.89391(17) 0.2557(2) 0.0325(16) Uani 1 1 d . . . . .
C14 C 0.7273(6) 0.12992(17) 0.7543(2) 0.0313(15) Uani 1 1 d . . . . .
O42 O 0.9692(8) 0.4854(3) 0.2909(3) 0.099(2) Uani 1 1 d D . . . .
C18 C 0.7780(6) 0.10089(17) 0.8134(2) 0.0307(15) Uani 1 1 d . . . . .
O44 O 0.6694(8) 0.43282(19) 0.1896(2) 0.079(3) Uani 1 1 d D . . . .
C52 C 0.7606(6) 0.33945(17) 0.2128(2) 0.0320(16) Uani 1 1 d . . . . .
C51 C 0.7720(6) 0.31189(18) 0.2343(2) 0.0309(15) Uani 1 1 d . . . . .
H51 H 0.785648 0.293165 0.221158 0.037 Uiso 1 1 calc R . . . .
O45 O 0.4283(6) 0.39334(18) 0.1238(2) 0.0650(19) Uani 1 1 d D U . . .
C150 C 1.0227(7) 0.88762(19) 0.0689(2) 0.0386(18) Uani 1 1 d . . . . .
H150 H 1.071896 0.899936 0.081653 0.046 Uiso 1 1 calc R . . . .
C15 C 0.7446(6) 0.15711(17) 0.7757(2) 0.0362(17) Uani 1 1 d . . . . .
H15A H 0.735299 0.176430 0.762483 0.043 Uiso 1 1 calc R . . . .
C130 C 0.9938(6) 0.84065(17) 0.2704(2) 0.0313(16) Uani 1 1 d . . . . .
C54 C 0.7409(6) 0.36757(18) 0.2734(2) 0.0363(18) Uani 1 1 d . . . . .
C133 C 1.0096(6) 0.88780(17) 0.2155(2) 0.0314(15) Uani 1 1 d . . . . .
H133 H 1.012463 0.904081 0.196720 0.038 Uiso 1 1 calc R . . . .
C20 C 0.8131(6) 0.07155(18) 0.8328(2) 0.0339(16) Uani 1 1 d . . . . .
C103 C 1.0286(6) 0.63348(17) 0.7660(2) 0.0316(16) Uani 1 1 d . . . . .
H103 H 1.045128 0.640876 0.792161 0.038 Uiso 1 1 calc R . . . .
O43 O 1.1695(7) 0.45691(17) 0.2138(3) 0.083(3) Uani 1 1 d D . . . .
C16 C 0.7748(6) 0.15675(17) 0.8155(2) 0.0349(16) Uani 1 1 d . . . . .
C131 C 0.9790(6) 0.83445(18) 0.2302(2) 0.0357(17) Uani 1 1 d . . . . .
H131 H 0.964152 0.814005 0.221422 0.043 Uiso 1 1 calc R . . . .
C6 C 0.5774(7) 0.1135(2) 0.5224(2) 0.044(2) Uani 1 1 d . . . . .
C137 C 1.0903(6) 0.96415(19) 0.3204(3) 0.0380(17) Uani 1 1 d . . . . .
C101 C 0.9751(6) 0.64337(18) 0.6975(2) 0.0343(16) Uani 1 1 d . . . . .
H101 H 0.955810 0.657498 0.676831 0.041 Uiso 1 1 calc R . . . .
C105 C 1.0106(6) 0.59110(18) 0.7197(2) 0.0369(18) Uani 1 1 d . . . . .
H105 H 1.013798 0.569614 0.714020 0.044 Uiso 1 1 calc R . . . .
C19 C 0.7433(6) 0.10168(18) 0.7733(2) 0.0362(17) Uani 1 1 d . . . . .
H19 H 0.730705 0.082924 0.759142 0.043 Uiso 1 1 calc R . . . .
C49 C 0.7689(6) 0.28107(18) 0.2954(2) 0.0332(16) Uani 1 1 d . . . . .
C55 C 0.7520(6) 0.33976(18) 0.2943(2) 0.0327(16) Uani 1 1 d . . . . .
H55 H 0.751736 0.340042 0.322361 0.039 Uiso 1 1 calc R . . . .
C43 C 0.6442(6) 0.20079(18) 0.3929(2) 0.0372(18) Uani 1 1 d . . . . .
C28 C 0.7981(6) 0.18566(18) 0.8392(2) 0.0372(17) Uani 1 1 d . . . . .
C145 C 0.9660(6) 0.87101(18) 0.0912(2) 0.0341(16) Uani 1 1 d . . . . .
C17 C 0.7930(6) 0.12846(18) 0.8342(2) 0.0342(16) Uani 1 1 d . . . . .
H17A H 0.815814 0.127953 0.861422 0.041 Uiso 1 1 calc R . . . .
C148 C 0.9343(7) 0.87031(19) 0.0092(2) 0.042(2) Uani 1 1 d . . . . .
C56 C 0.7806(6) 0.33995(17) 0.1699(2) 0.0332(16) Uani 1 1 d . . . . .
C136 C 1.0564(6) 0.92677(17) 0.2655(2) 0.0355(17) Uani 1 1 d . . . . .
C108 C 1.1054(8) 0.5334(2) 0.8547(3) 0.049(2) Uani 1 1 d . . . . .
H108 H 1.100093 0.553737 0.865053 0.059 Uiso 1 1 calc R . . . .
C104 C 1.0353(6) 0.60162(17) 0.7578(2) 0.0336(16) Uani 1 1 d . . . . .
C115 C 1.0001(6) 0.72934(17) 0.7936(2) 0.0335(16) Uani 1 1 d . . . . .
C10 C 0.6449(7) 0.1087(2) 0.6481(2) 0.043(2) Uani 1 1 d . . . . .
C126 C 0.9048(7) 0.76523(18) 0.3093(2) 0.0387(18) Uani 1 1 d . . . . .
C100 C 0.9808(6) 0.61208(18) 0.6895(2) 0.0347(17) Uani 1 1 d . . . . .
C129 C 0.9707(6) 0.81777(18) 0.3012(2) 0.0359(17) Uani 1 1 d . . . . .
C50 C 0.7632(6) 0.31196(17) 0.2754(2) 0.0315(15) Uani 1 1 d . . . . .
C53 C 0.7434(6) 0.36702(18) 0.2322(2) 0.0363(18) Uani 1 1 d . . . . .
H53 H 0.733301 0.385570 0.217333 0.044 Uiso 1 1 calc R . . . .
C135 C 1.0195(6) 0.87054(17) 0.2830(2) 0.0329(16) Uani 1 1 d . . . . .
H135 H 1.030474 0.874836 0.310569 0.039 Uiso 1 1 calc R . . . .
C118 C 0.9733(7) 0.78707(18) 0.8284(2) 0.0407(19) Uani 1 1 d . . . . .
C114 C 0.9806(6) 0.68809(17) 0.7435(2) 0.0323(16) Uani 1 1 d . . . . .
C121 C 0.9492(7) 0.81648(19) 0.8479(3) 0.044(2) Uani 1 1 d . . . . .
C23 C 0.8844(7) -0.02698(19) 0.8426(3) 0.0416(19) Uani 1 1 d . . . . .
H23 H 0.946443 -0.035056 0.840820 0.050 Uiso 1 1 calc R . . . .
O33 O 0.7345(7) 0.66782(18) 0.3378(2) 0.0766(16) Uani 1 1 d . . . . .
C7 C 0.6006(7) 0.1104(2) 0.5666(2) 0.0403(19) Uani 1 1 d . . . . .
C60 C 0.7249(7) 0.3728(2) 0.0251(2) 0.042(2) Uani 1 1 d . . . . .
C149 C 1.0104(7) 0.88702(18) 0.0275(2) 0.0392(19) Uani 1 1 d . . . . .
H149 H 1.052959 0.897780 0.012011 0.047 Uiso 1 1 calc R . . . .
C107 C 1.0969(7) 0.52760(19) 0.8142(3) 0.0412(19) Uani 1 1 d . . . . .
C142 C 1.1072(7) 0.9665(2) 0.3612(2) 0.043(2) Uani 1 1 d . . . . .
H142 H 1.106522 0.948369 0.377169 0.051 Uiso 1 1 calc R . . . .
C96 C 0.8842(7) 0.6119(2) 0.5823(2) 0.0414(19) Uani 1 1 d . . . . .
C32 C 0.7500(8) 0.3016(2) 0.8673(3) 0.046(2) Uani 1 1 d . . . . .
C47 C 0.6197(7) 0.25398(19) 0.3733(2) 0.043(2) Uani 1 1 d . . . . .
H47 H 0.585238 0.272726 0.375116 0.052 Uiso 1 1 calc R . . . .
C64 C 0.7268(7) 0.39655(18) 0.2967(2) 0.0399(19) Uani 1 1 d . . . . .
C106 C 1.0727(6) 0.58194(18) 0.7920(2) 0.0340(16) Uani 1 1 d . . . . .
C140 C 1.1221(7) 1.0216(2) 0.3565(3) 0.045(2) Uani 1 1 d . . . . .
C98 C 0.7659(7) 0.58669(19) 0.5382(3) 0.0424(19) Uani 1 1 d . . . . .
H98 H 0.720117 0.570754 0.533472 0.051 Uiso 1 1 calc R . . . .
C65 C 0.6893(7) 0.4518(2) 0.2932(3) 0.044(2) Uani 1 1 d . . . . .
C93 C 0.7818(7) 0.6073(2) 0.5078(2) 0.0399(18) Uani 1 1 d . . . . .
C24 C 0.8120(7) -0.04614(19) 0.8542(3) 0.044(2) Uani 1 1 d . . . . .
C27 C 0.8303(8) -0.07944(19) 0.8641(3) 0.046(2) Uani 1 1 d . . . . .
C110 C 1.1320(8) 0.4779(2) 0.8656(3) 0.048(2) Uani 1 1 d . . . . .
C99 C 0.9430(7) 0.59799(18) 0.6504(2) 0.0370(18) Uani 1 1 d . . . . .
C48 C 0.5975(7) 0.22861(19) 0.3952(3) 0.043(2) Uani 1 1 d . . . . .
H48 H 0.548217 0.230323 0.412602 0.051 Uiso 1 1 calc R . . . .
O22 O 0.8159(7) 0.6102(3) 0.2820(3) 0.104(4) Uani 1 1 d . . . . .
H22A H 0.834984 0.629265 0.271600 0.156 Uiso 1 1 d GR . . . .
H22B H 0.788408 0.600517 0.259063 0.156 Uiso 1 1 d GR . . . .
C22 C 0.8657(8) 0.0036(2) 0.8337(3) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.914899 0.016376 0.825381 0.059 Uiso 1 1 calc R . . . .
C45 C 0.7436(7) 0.2241(2) 0.3462(3) 0.051(2) Uani 1 1 d . . . . .
H45 H 0.795077 0.222396 0.329946 0.061 Uiso 1 1 calc R . . . .
C44 C 0.7164(8) 0.1990(2) 0.3685(3) 0.051(2) Uani 1 1 d . . . . .
H44 H 0.749267 0.179949 0.366584 0.061 Uiso 1 1 calc R . . . .
C139 C 1.1043(8) 1.0191(2) 0.3157(3) 0.049(2) Uani 1 1 d . . . . .
H139 H 1.102405 1.037317 0.299852 0.059 Uiso 1 1 calc R . . . .
C29 C 0.7474(7) 0.2401(2) 0.8424(3) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.5834(7) 0.1307(2) 0.6317(2) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.557071 0.145506 0.648535 0.056 Uiso 1 1 calc R . . . .
C13 C 0.6929(7) 0.1339(2) 0.7116(3) 0.044(2) Uani 1 1 d . . . . .
C138 C 1.0894(8) 0.99077(19) 0.2978(3) 0.049(2) Uani 1 1 d . . . . .
H138 H 1.078465 0.989494 0.269773 0.058 Uiso 1 1 calc R . . . .
C33 C 0.8275(8) 0.2832(2) 0.8739(3) 0.048(2) Uani 1 1 d . . . . .
H33 H 0.883420 0.291485 0.887334 0.058 Uiso 1 1 calc R . . . .
C21 C 0.7780(7) 0.01575(18) 0.8367(3) 0.044(2) Uani 1 1 d . . . . .
C36 C 0.9420(9) 0.4115(3) 0.8904(3) 0.059(3) Uani 1 1 d . . . . .
H36 H 0.983786 0.423203 0.875612 0.071 Uiso 1 1 calc R . . . .
C34 C 0.8275(7) 0.2524(2) 0.8614(3) 0.050(2) Uani 1 1 d . . . . .
H34 H 0.882877 0.240036 0.866164 0.060 Uiso 1 1 calc R . . . .
C12 C 0.6585(8) 0.0873(2) 0.5830(3) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.682109 0.071794 0.566559 0.057 Uiso 1 1 calc R . . . .
C141 C 1.1250(7) 0.9949(2) 0.3788(3) 0.045(2) Uani 1 1 d . . . . .
H141 H 1.139504 0.996137 0.406711 0.054 Uiso 1 1 calc R . . . .
C59 C 0.8030(8) 0.3771(2) 0.0505(3) 0.049(2) Uani 1 1 d . . . . .
H59 H 0.859434 0.384819 0.040607 0.058 Uiso 1 1 calc R . . . .
C66 C 0.7126(8) 0.4781(2) 0.2724(3) 0.050(2) Uani 1 1 d . . . . .
H66 H 0.738461 0.475707 0.247503 0.061 Uiso 1 1 calc R . . . .
C97 C 0.8155(7) 0.5888(2) 0.5755(3) 0.046(2) Uani 1 1 d . . . . .
H97 H 0.802809 0.574791 0.596071 0.056 Uiso 1 1 calc R . . . .
C112 C 1.1068(7) 0.4980(2) 0.7994(3) 0.046(2) Uani 1 1 d . . . . .
H112 H 1.101692 0.494578 0.771525 0.055 Uiso 1 1 calc R . . . .
N9 N 0.6000(6) 0.62860(18) 0.2765(2) 0.071(3) Uani 1 1 d . . . . .
C72 C 0.5419(7) 0.60590(18) 0.2583(3) 0.086(4) Uani 1 1 d G . . . .
H72 H 0.541103 0.585690 0.269362 0.103 Uiso 1 1 calc R . . . .
C73 C 0.4848(7) 0.6128(3) 0.2240(3) 0.106(6) Uani 1 1 d G . . . .
H73 H 0.445015 0.597281 0.211584 0.127 Uiso 1 1 calc R . . . .
C74 C 0.4859(9) 0.6424(3) 0.2078(3) 0.145(10) Uani 1 1 d G . . . .
H74 H 0.446871 0.647070 0.184392 0.174 Uiso 1 1 calc R . . . .
C75 C 0.5441(10) 0.6651(2) 0.2260(3) 0.139(9) Uani 1 1 d G . . . .
H75 H 0.544816 0.685270 0.214977 0.166 Uiso 1 1 calc R . . . .
C76 C 0.6011(8) 0.65817(17) 0.2603(3) 0.096(5) Uani 1 1 d G . . . .
H76 H 0.640906 0.673680 0.272754 0.115 Uiso 1 1 calc R . . . .
C57 C 0.7188(7) 0.3588(2) 0.1041(2) 0.0401(19) Uani 1 1 d . . . . .
C58 C 0.8023(7) 0.3704(2) 0.0909(2) 0.044(2) Uani 1 1 d . . . . .
H58 H 0.856946 0.373646 0.108698 0.053 Uiso 1 1 calc R . . . .
C35 C 0.7510(9) 0.3340(2) 0.8815(3) 0.052(3) Uani 1 1 d . . . . .
C151 C 0.9185(7) 0.86838(18) -0.0355(2) 0.0379(18) Uani 1 1 d . . . . .
C61 C 0.6433(8) 0.3612(2) 0.0385(3) 0.051(2) Uani 1 1 d . . . . .
H61 H 0.588789 0.358003 0.020620 0.061 Uiso 1 1 calc R . . . .
C30 C 0.6650(8) 0.2585(2) 0.8364(3) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.608493 0.249739 0.823948 0.069 Uiso 1 1 calc R . . . .
C144 C 0.9568(6) 0.85129(17) 0.1595(2) 0.0338(17) Uani 1 1 d . . . . .
N1 N 0.8003(9) 0.0970(4) 0.4552(5) 0.140(5) Uani 1 1 d . . . . .
C1 C 0.8243(13) 0.0702(5) 0.4764(7) 0.140(5) Uani 0.5 1 d G . P . .
H1 H 0.777146 0.059095 0.488995 0.168 Uiso 0.5 1 calc R . P . .
C2 C 0.9174(15) 0.0595(5) 0.4791(9) 0.140(5) Uani 0.5 1 d G . P . .
H2 H 0.933785 0.041160 0.493554 0.168 Uiso 0.5 1 calc R . P . .
C3 C 0.9864(10) 0.0757(7) 0.4606(9) 0.140(5) Uani 0.5 1 d G . P . .
H3A H 1.050009 0.068403 0.462449 0.168 Uiso 0.5 1 calc R . P . .
C4 C 0.9624(11) 0.1025(7) 0.4394(9) 0.140(5) Uani 0.5 1 d G . P . .
H4A H 1.009595 0.113581 0.426786 0.168 Uiso 0.5 1 calc R . P . .
C5 C 0.8694(13) 0.1132(5) 0.4367(7) 0.140(5) Uani 0.5 1 d G . P . .
H5A H 0.852956 0.131517 0.422227 0.168 Uiso 0.5 1 calc R . P . .
C120 C 1.0333(9) 0.7353(2) 0.8322(3) 0.058(3) Uani 1 1 d . . . . .
H120 H 1.066950 0.719696 0.847299 0.070 Uiso 1 1 calc R . . . .
C42 C 0.6117(8) 0.17269(19) 0.4149(2) 0.046(2) Uani 1 1 d . . . . .
C125 C 0.8891(8) 0.7379(2) 0.2890(3) 0.054(2) Uani 1 1 d . . . . .
H125 H 0.913897 0.734944 0.263986 0.065 Uiso 1 1 calc R . . . .
C11 C 0.6826(7) 0.0869(2) 0.6238(2) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.724870 0.071566 0.635047 0.053 Uiso 1 1 calc R . . . .
C69 C 0.6360(8) 0.4850(2) 0.3441(3) 0.053(3) Uani 1 1 d . . . . .
H69 H 0.608185 0.487263 0.368599 0.063 Uiso 1 1 calc R . . . .
C123 C 0.8009(7) 0.7175(2) 0.3417(3) 0.048(2) Uani 1 1 d . . . . .
C71 C 0.6545(7) 0.5426(2) 0.3413(3) 0.044(2) Uani 1 1 d . . . . .
C68 C 0.6631(8) 0.5112(2) 0.3234(3) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.5594(8) 0.1317(2) 0.5918(3) 0.050(2) Uani 1 1 d . . . . .
H8A H 0.515383 0.146716 0.580989 0.060 Uiso 1 1 calc R . . . .
C127 C 0.8684(9) 0.7689(2) 0.3461(3) 0.054(3) Uani 1 1 d . . . . .
H127 H 0.879005 0.787641 0.360437 0.064 Uiso 1 1 calc R . . . .
C119 C 1.0185(9) 0.7637(2) 0.8494(3) 0.064(3) Uani 1 1 d . . . . .
H119 H 1.040178 0.767043 0.876375 0.077 Uiso 1 1 calc R . . . .
C31 C 0.6654(9) 0.2888(2) 0.8483(3) 0.062(3) Uani 1 1 d . . . . .
H31 H 0.609857 0.301123 0.843976 0.075 Uiso 1 1 calc R . . . .
C146 C 0.8898(7) 0.8543(2) 0.0733(2) 0.049(2) Uani 1 1 d . . . . .
H146 H 0.848664 0.843189 0.088970 0.059 Uiso 1 1 calc R . . . .
C92 C 0.7220(6) 0.6062(2) 0.4694(2) 0.0400(18) Uani 1 1 d . . . . .
C147 C 0.8749(8) 0.8541(3) 0.0324(3) 0.057(3) Uani 1 1 d . . . . .
H147 H 0.823176 0.842714 0.019983 0.068 Uiso 1 1 calc R . . . .
C26 C 0.7048(8) -0.0028(2) 0.8483(4) 0.059(3) Uani 1 1 d . . . . .
H26 H 0.643580 0.005780 0.850527 0.071 Uiso 1 1 calc R . . . .
C67 C 0.6991(7) 0.5073(2) 0.2867(3) 0.049(2) Uani 1 1 d . . . . .
H67 H 0.714401 0.524814 0.271585 0.058 Uiso 1 1 calc R . . . .
C62 C 0.6413(7) 0.3542(2) 0.0785(3) 0.046(2) Uani 1 1 d . . . . .
H62 H 0.584999 0.345988 0.087988 0.055 Uiso 1 1 calc R . . . .
C25 C 0.7218(8) -0.0335(2) 0.8565(4) 0.060(3) Uani 1 1 d . . . . .
H25 H 0.671513 -0.046275 0.863890 0.072 Uiso 1 1 calc R . . . .
C111 C 1.1239(8) 0.4736(2) 0.8251(3) 0.055(3) Uani 1 1 d . . . . .
H111 H 1.130205 0.453320 0.814727 0.067 Uiso 1 1 calc R . . . .
C143 C 1.1479(7) 1.0530(2) 0.3745(3) 0.048(2) Uani 1 1 d . . . . .
C122 C 0.7446(11) 0.6918(3) 0.3585(4) 0.0766(16) Uani 1 1 d . . . . .
C128 C 0.8163(8) 0.7452(2) 0.3618(3) 0.051(2) Uani 1 1 d . . . . .
H128 H 0.790995 0.748018 0.386745 0.061 Uiso 1 1 calc R . . . .
C109 C 1.1223(8) 0.5074(2) 0.8800(3) 0.055(3) Uani 1 1 d . . . . .
H109 H 1.127073 0.510428 0.907956 0.066 Uiso 1 1 calc R . . . .
C94 C 0.8489(8) 0.6301(2) 0.5152(3) 0.053(2) Uani 1 1 d . . . . .
H94 H 0.860020 0.644355 0.494698 0.063 Uiso 1 1 calc R . . . .
C70 C 0.6501(9) 0.4555(2) 0.3288(3) 0.060(3) Uani 1 1 d . . . . .
H70 H 0.632203 0.437788 0.343038 0.072 Uiso 1 1 calc R . . . .
C116 C 0.9633(12) 0.7534(2) 0.7720(3) 0.082(5) Uani 1 1 d . . . . .
H116 H 0.946937 0.750702 0.744410 0.098 Uiso 1 1 calc R . . . .
C113 C 1.1432(9) 0.4506(2) 0.8926(3) 0.059(3) Uani 1 1 d . . . . .
C63 C 0.7261(7) 0.3803(2) -0.0180(3) 0.0413(19) Uani 1 1 d . . . . .
C95 C 0.8991(8) 0.6328(2) 0.5505(3) 0.052(2) Uani 1 1 d . . . . .
H95 H 0.945121 0.648737 0.554368 0.063 Uiso 1 1 calc R . . . .
C117 C 0.9489(13) 0.7817(2) 0.7892(3) 0.084(5) Uani 1 1 d . . . . .
H117 H 0.921051 0.797900 0.773291 0.101 Uiso 1 1 calc R . . . .
C124 C 0.8365(9) 0.7144(2) 0.3054(3) 0.058(3) Uani 1 1 d . . . . .
H124 H 0.824941 0.695806 0.290861 0.069 Uiso 1 1 calc R . . . .
C39 C 0.3144(11) 0.2357(3) 0.5352(4) 0.0776(16) Uani 1 1 d . . . . .
H39 H 0.291329 0.250977 0.552118 0.093 Uiso 0.65 1 calc R . P A 1
H39A H 0.321789 0.256614 0.543377 0.093 Uiso 0.35 1 calc R . P B 2
C168 C 1.1349(10) 0.4946(4) 0.1621(3) 0.092(5) Uani 1 1 d D . . . .
H H 1.157177 0.478862 0.144158 0.138 Uiso 1 1 calc GR . . . .
HA H 1.166448 0.514350 0.157501 0.138 Uiso 1 1 calc GR . . . .
HB H 1.066131 0.497150 0.156970 0.138 Uiso 1 1 calc GR . . . .
C161 C 0.6437(10) 0.4850(2) 0.1633(5) 0.085(4) Uani 1 1 d D . . . .
HC H 0.578364 0.490637 0.167826 0.127 Uiso 1 1 calc GR . . . .
HD H 0.660901 0.494313 0.138487 0.127 Uiso 1 1 calc GR . . . .
HE H 0.686772 0.492491 0.185419 0.127 Uiso 1 1 calc GR . . . .
C86 C 0.5052(6) 0.51301(17) 0.4374(3) 0.079(4) Uani 1 1 d . U . . .
H86 H 0.563667 0.508726 0.426547 0.095 Uiso 1 1 calc R . . . .
N11 N 0.4742(4) 0.54340(14) 0.44028(19) 0.0455(17) Uani 1 1 d G U . . .
C82 C 0.3887(5) 0.54966(17) 0.4562(3) 0.065(3) Uani 1 1 d G U . . .
H82 H 0.367552 0.570433 0.458162 0.078 Uiso 1 1 calc R . . . .
C83 C 0.3343(6) 0.5255(3) 0.4693(3) 0.117(6) Uani 1 1 d G U . . .
H83 H 0.275835 0.529815 0.480214 0.141 Uiso 1 1 calc R . . . .
C84 C 0.3653(8) 0.4951(2) 0.4665(4) 0.145(8) Uani 1 1 d G U . . .
H84 H 0.328032 0.478652 0.475433 0.174 Uiso 1 1 calc R . . . .
C85 C 0.4508(9) 0.48888(13) 0.4505(4) 0.129(7) Uani 1 1 d G U . . .
H85 H 0.471948 0.468107 0.448599 0.155 Uiso 1 1 calc R . . . .
O41 O 0.7284(10) 0.5756(3) 0.2191(4) 0.121(4) Uani 1 1 d D U . . .
C38 C 0.2621(11) 0.2272(3) 0.5010(4) 0.0776(16) Uani 1 1 d . . . . .
H38 H 0.205722 0.237744 0.491736 0.093 Uiso 1 1 calc R . . . .
C152 C 0.7185(8) 0.8039(2) -0.0992(3) 0.117(7) Uani 1 1 d . . . . .
H152 H 0.766301 0.800542 -0.078232 0.140 Uiso 1 1 calc R . . . .
N19 N 0.7247(7) 0.8292(2) -0.1243(3) 0.078(3) Uani 1 1 d G . . . .
C156 C 0.6548(9) 0.8342(3) -0.1550(3) 0.128(8) Uani 1 1 d G . . . .
H156 H 0.658991 0.851446 -0.172159 0.154 Uiso 1 1 calc R . . . .
C155 C 0.5786(9) 0.8138(4) -0.1606(4) 0.156(11) Uani 1 1 d G . . . .
H155 H 0.530832 0.817239 -0.181576 0.187 Uiso 1 1 calc R . . . .
C154 C 0.5724(9) 0.7886(3) -0.1355(5) 0.176(13) Uani 1 1 d G . . . .
H154 H 0.520407 0.774682 -0.139322 0.212 Uiso 1 1 calc R . . . .
C153 C 0.6424(10) 0.7836(3) -0.1048(4) 0.153(10) Uani 1 1 d G . . . .
H153 H 0.638140 0.766334 -0.087650 0.183 Uiso 1 1 calc R . . . .
C41B C 0.4307(18) 0.1972(5) 0.5187(6) 0.0776(16) Uani 0.65 1 d . . P C 1
H41B H 0.493185 0.189000 0.521797 0.093 Uiso 0.65 1 calc R . P C 1
C40B C 0.4063(18) 0.2208(5) 0.5452(6) 0.0776(16) Uani 0.65 1 d . . P C 1
H40B H 0.446696 0.226498 0.567911 0.093 Uiso 0.65 1 calc R . P C 1
C37 C 0.2972(11) 0.2015(3) 0.4801(4) 0.0776(16) Uani 1 1 d . . . . .
H37 H 0.261349 0.195366 0.456369 0.093 Uiso 1 1 calc R . . . .
C163 C 0.3857(9) 0.3752(3) 0.1006(3) 0.078(3) Uani 1 1 d D U . . .
C169 C 0.9407(12) 0.4994(2) 0.3192(3) 0.099(2) Uani 1 1 d D . . . .
C164 C 0.3352(13) 0.3460(3) 0.1141(6) 0.116(6) Uani 1 1 d D U . . .
HF H 0.347500 0.343509 0.142881 0.174 Uiso 1 1 calc GR . . . .
HG H 0.359102 0.327816 0.100663 0.174 Uiso 1 1 calc GR . . . .
HH H 0.266709 0.347926 0.107322 0.174 Uiso 1 1 calc GR . . . .
C157 C 0.6927(11) 0.5865(3) 0.1877(4) 0.096(5) Uani 1 1 d D U . . .
C159 C 0.6213(14) 0.5674(5) 0.1608(6) 0.138(8) Uani 1 1 d D U . . .
HI H 0.625985 0.545568 0.168447 0.207 Uiso 1 1 calc GR . . . .
HJ H 0.635648 0.569725 0.133109 0.207 Uiso 1 1 calc GR . . . .
HK H 0.556883 0.574911 0.163857 0.207 Uiso 1 1 calc GR . . . .
C158 C 0.7128(18) 0.6199(4) 0.1751(7) 0.147(8) Uani 1 1 d D U . . .
HL H 0.656870 0.632795 0.178212 0.220 Uiso 1 1 calc GR . . . .
HM H 0.727329 0.620137 0.147212 0.220 Uiso 1 1 calc GR . . . .
HN H 0.767054 0.628129 0.191739 0.220 Uiso 1 1 calc GR . . . .
C165 C 0.3866(16) 0.3799(5) 0.0555(3) 0.133(7) Uani 1 1 d D U . . .
HO H 0.412953 0.400282 0.050142 0.199 Uiso 1 1 calc GR . . . .
HP H 0.321607 0.378500 0.043049 0.199 Uiso 1 1 calc GR . . . .
HQ H 0.425672 0.363779 0.044498 0.199 Uiso 1 1 calc GR . . . .
C170 C 0.9412(13) 0.5350(3) 0.3168(5) 0.099(2) Uani 1 1 d D . . . .
HR H 0.982507 0.541627 0.296510 0.148 Uiso 1 1 calc GR . . . .
HS H 0.964961 0.543557 0.342622 0.148 Uiso 1 1 calc GR . . . .
HT H 0.876589 0.542497 0.309892 0.148 Uiso 1 1 calc GR . . . .
C167 C 1.1708(14) 0.5092(3) 0.2381(4) 0.102(5) Uani 1 1 d D . . . .
HU H 1.108382 0.516954 0.244027 0.153 Uiso 1 1 calc GR . . . .
HV H 1.208914 0.526339 0.229030 0.153 Uiso 1 1 calc GR . . . .
HW H 1.202969 0.500078 0.262130 0.153 Uiso 1 1 calc GR . . . .
C172 C 1.0364(12) 0.2884(4) 0.3954(6) 0.059(5) Uani 0.5 1 d D U P . .
C171 C 0.9042(12) 0.4813(3) 0.3541(4) 0.099(2) Uani 1 1 d D . . . .
HX H 0.838176 0.487068 0.357141 0.148 Uiso 1 1 calc GR . . . .
HY H 0.943386 0.486198 0.378519 0.148 Uiso 1 1 calc GR . . . .
HZ H 0.907728 0.459028 0.348749 0.148 Uiso 1 1 calc GR . . . .
C174 C 0.9444(15) 0.2710(7) 0.3819(10) 0.093(9) Uani 0.5 1 d D U P D .
H0AA H 0.948770 0.262930 0.354985 0.140 Uiso 0.5 1 calc GR . P . .
H1AA H 0.890380 0.285148 0.382009 0.140 Uiso 0.5 1 calc GR . P . .
H2AA H 0.935636 0.253722 0.400068 0.140 Uiso 0.5 1 calc GR . P . .
C166 C 1.1584(8) 0.48442(17) 0.2054(3) 0.066(3) Uani 1 1 d D . . . .
C173 C 1.1109(18) 0.2754(6) 0.4268(7) 0.091(8) Uani 0.5 1 d D U P D .
H3AA H 1.079674 0.261878 0.445078 0.137 Uiso 0.5 1 calc GR . P . .
H4AA H 1.142265 0.292482 0.441698 0.137 Uiso 0.5 1 calc GR . P . .
H5AA H 1.158192 0.263428 0.413629 0.137 Uiso 0.5 1 calc GR . P . .
C185 C 1.013(5) 0.2311(12) 0.5423(18) 0.095(6) Uani 0.25 1 d D . P . .
H6AA H 1.023250 0.218228 0.519112 0.143 Uiso 0.25 1 calc GR . P . .
H7AA H 0.947886 0.228877 0.549219 0.143 Uiso 0.25 1 calc GR . P . .
H8AA H 1.057037 0.224522 0.564754 0.143 Uiso 0.25 1 calc GR . P . .
N20 N 1.031(4) 0.2629(11) 0.5332(15) 0.095(6) Uani 0.25 1 d D . P . .
C184 C 1.082(4) 0.2917(13) 0.5411(18) 0.095(6) Uani 0.25 1 d D . P . .
H9AA H 1.105701 0.292413 0.569137 0.146 Uiso 0.25 1 calc GR . P . .
H0BA H 1.038652 0.309101 0.535132 0.219 Uiso 0.25 1 calc GR . P . .
H1BA H 1.135152 0.292955 0.524425 0.219 Uiso 0.25 1 calc GR . P . .
C162 C 0.6438(14) 0.4355(4) 0.1185(3) 0.101(5) Uani 1 1 d D . . . .
H2BA H 0.706976 0.429364 0.111441 0.151 Uiso 1 1 calc GR . . . .
H3BA H 0.617202 0.450953 0.099474 0.151 Uiso 1 1 calc GR . . . .
H4BA H 0.602305 0.417331 0.117848 0.151 Uiso 1 1 calc GR . . . .
C160 C 0.6517(8) 0.4495(2) 0.1605(2) 0.072(3) Uani 1 1 d D . . . .
C81 C 0.9201(19) 0.6183(4) 0.3655(5) 0.2064(10) Uani 1 1 d . U . . .
H81 H 0.918576 0.634096 0.345866 0.248 Uiso 1 1 calc R . . . .
N10 N 0.8362(12) 0.6042(5) 0.3747(5) 0.2064(10) Uani 1 1 d DG U . . .
C77 C 0.8384(11) 0.5811(5) 0.4034(6) 0.2064(10) Uani 1 1 d G U . . .
H77 H 0.781113 0.571524 0.409685 0.248 Uiso 1 1 calc R . . . .
C78 C 0.9244(17) 0.5721(4) 0.4228(5) 0.2064(10) Uani 1 1 d G U . . .
H78 H 0.925868 0.556248 0.442363 0.248 Uiso 1 1 calc R . . . .
C79 C 1.0082(10) 0.5861(6) 0.4135(7) 0.2064(10) Uani 1 1 d G U . . .
H79 H 1.066978 0.579896 0.426793 0.248 Uiso 1 1 calc R . . . .
C80 C 1.0060(12) 0.6092(5) 0.3849(7) 0.2064(10) Uani 1 1 d G U . . .
H80 H 1.063334 0.618820 0.378545 0.248 Uiso 1 1 calc R . . . .
O47 O 0.9204(10) 0.2400(4) 0.7622(4) 0.063(4) Uani 0.5 1 d D U P . .
C176 C 0.8440(13) 0.2483(5) 0.7456(6) 0.078(7) Uani 0.5 1 d D U P . .
C175 C 0.804(2) 0.2315(8) 0.7077(8) 0.114(11) Uani 0.5 1 d D U P . .
H5BA H 0.855699 0.226920 0.691022 0.171 Uiso 0.5 1 calc GR . P . .
H6BA H 0.756950 0.244699 0.693075 0.171 Uiso 0.5 1 calc GR . P . .
H7BA H 0.773842 0.212094 0.714999 0.171 Uiso 0.5 1 calc GR . P . .
C177 C 0.7978(19) 0.2795(4) 0.7549(9) 0.080(7) Uani 0.5 1 d D U P . .
H8BA H 0.739270 0.275672 0.767769 0.120 Uiso 0.5 1 calc GR . P . .
H9BA H 0.783016 0.290949 0.730183 0.120 Uiso 0.5 1 calc GR . P . .
H0CA H 0.841780 0.291561 0.772706 0.120 Uiso 0.5 1 calc GR . P . .
C183 C 0.949(2) 0.2720(11) 0.5037(10) 0.095(6) Uani 0.25 1 d . . P . .
C178 C 0.939(3) 0.3028(10) 0.4926(12) 0.095(6) Uani 0.25 1 d G . P . .
H1CA H 0.983444 0.317785 0.503348 0.114 Uiso 0.25 1 calc R . P . .
C179 C 0.864(3) 0.3119(8) 0.4658(12) 0.095(6) Uani 0.25 1 d G . P . .
H2CA H 0.857667 0.332976 0.458228 0.114 Uiso 0.25 1 calc R . P . .
C180 C 0.800(2) 0.2900(11) 0.4501(10) 0.095(6) Uani 0.25 1 d G . P . .
H3CA H 0.748645 0.296178 0.431814 0.114 Uiso 0.25 1 calc R . P . .
C181 C 0.810(3) 0.2591(10) 0.4612(12) 0.095(6) Uani 0.25 1 d G . P . .
H4CA H 0.765400 0.244187 0.450519 0.114 Uiso 0.25 1 calc R . P . .
C182 C 0.884(3) 0.2501(8) 0.4880(12) 0.095(6) Uani 0.25 1 d G . P . .
H5CA H 0.891177 0.228995 0.495639 0.114 Uiso 0.25 1 calc R . P . .
O46 O 1.0437(15) 0.3151(4) 0.3836(6) 0.101(6) Uani 0.5 1 d D U P D 2
C40A C 0.350(3) 0.2145(9) 0.5539(12) 0.0776(16) Uani 0.35 1 d . . P C 2
H40A H 0.359853 0.214883 0.582086 0.093 Uiso 0.35 1 calc R . P C 2
C41A C 0.376(3) 0.1887(9) 0.5311(12) 0.0776(16) Uani 0.35 1 d . . P C 2
H41A H 0.400097 0.171139 0.545671 0.093 Uiso 0.35 1 calc R . P C 2


_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
Cd4 O6 2.438(6) 4_565 ?
Cd4 O19 2.240(5) . ?
Cd4 O21 2.232(5) . ?
Cd4 O23 2.254(5) . ?
Cd4 O39 2.379(5) 4_576 ?
Cd4 N11 2.291(6) . ?
Cd2 O11 2.287(5) 4_565 ?
Cd2 O17 2.318(5) 4_566 ?
Cd2 O1 2.243(5) . ?
Cd2 O9 2.283(6) 4_565 ?
Cd2 O12 2.239(6) . ?
Cd2 N2 2.332(9) . ?
Cd6 O31 2.344(6) 4_575 ?
Cd6 O21 2.219(5) . ?
Cd6 O32 2.195(7) . ?
Cd6 O24 2.290(6) . ?
Cd6 N12 2.273(4) . ?
Cd3 O17 2.421(5) 1_556 ?
Cd3 O16 2.336(6) 1_556 ?
Cd3 O37 2.324(6) 4_576 ?
Cd3 O9 2.569(7) . ?
Cd3 O36 2.329(6) 4_576 ?
Cd3 O10 2.258(7) . ?
Cd3 O8 2.255(6) . ?
Cd3 C143 2.645(9) 4_576 ?
Cd3 C63 2.738(8) 1_556 ?
Cd7 O6 2.414(6) 1_564 ?
Cd7 O31 2.423(6) 1_554 ?
Cd7 O40 2.224(6) . ?
Cd7 O5 2.285(6) 1_564 ?
Cd7 O30 2.342(7) 1_554 ?
Cd7 C121 2.720(9) 1_554 ?
Cd7 C27 2.687(8) 1_564 ?
Cd7 N19 2.253(7) . ?
Cd1 O11 2.353(7) 4_565 ?
Cd1 O13 2.208(6) . ?
Cd1 O2 2.231(6) . ?
Cd1 O28 2.316(6) 4_565 ?
Cd1 O27 2.414(8) 4_565 ?
Cd1 N1 2.241(12) . ?
Cd1 C113 2.715(10) 4_565 ?
Cd5 O21 2.257(5) . ?
Cd5 O20 2.259(7) . ?
Cd5 O33 2.285(8) . ?
Cd5 O22 2.329(9) . ?
Cd5 N9 2.354(6) . ?
Cd5 N10 2.299(2) . ?
O15 C56 1.233(10) . ?
O6 C27 1.251(12) . ?
O11 C36 1.265(12) . ?
O31 C121 1.269(10) . ?
O17 C63 1.298(11) . ?
O19 C71 1.261(11) . ?
O1 C6 1.217(12) . ?
O34 C129 1.253(9) . ?
O38 C144 1.228(10) . ?
O4 C20 1.219(10) . ?
O29 C114 1.218(10) . ?
O40 C151 1.224(11) . ?
O25 C99 1.213(10) . ?
O14 C49 1.225(10) . ?
O7 C28 1.195(10) . ?
O23 C92 1.271(11) . ?
O16 C63 1.246(11) . ?
O37 C143 1.228(12) . ?
O39 C151 1.283(11) . ?
O9 C35 1.237(13) . ?
O12 C42 1.233(12) . ?
O26 C106 1.203(10) . ?
O13 C42 1.265(12) . ?
O32 C122 1.268(15) . ?
O24 C92 1.280(11) . ?
N8 C64 1.329(11) . ?
N8 C65 1.420(10) . ?
O36 C143 1.269(12) . ?
O10 C36 1.216(14) . ?
O8 C35 1.283(13) . ?
O5 C27 1.244(13) . ?
N16 C126 1.413(10) . ?
N16 C129 1.344(10) . ?
N6 C46 1.405(9) . ?
N6 C49 1.360(10) . ?
N3 C10 1.424(10) . ?
N3 C13 1.364(11) . ?
N15 C115 1.412(9) . ?
N15 C114 1.356(10) . ?
O30 C121 1.252(12) . ?
N2 C41B 1.31(2) . ?
N2 C37 1.271(18) . ?
N2 C41A 1.38(4) . ?
N14 C107 1.432(11) . ?
N14 C106 1.343(10) . ?
N18 C145 1.415(9) . ?
N18 C144 1.352(10) . ?
N12 C87 1.3900 . ?
N12 C91 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
N7 C56 1.331(11) . ?
N7 C57 1.420(10) . ?
O3 C13 1.227(11) . ?
O35 C136 1.217(10) . ?
O2 C6 1.264(12) . ?
O18 C64 1.222(11) . ?
N5 C28 1.350(10) . ?
N5 C29 1.408(10) . ?
N17 C137 1.413(10) . ?
N17 C136 1.363(10) . ?
N13 C96 1.388(10) . ?
N13 C99 1.360(11) . ?
O28 C113 1.261(13) . ?
N4 C20 1.352(11) . ?
N4 C21 1.417(10) . ?
O27 C113 1.256(14) . ?
C46 C47 1.404(12) . ?
C46 C45 1.399(12) . ?
C102 C103 1.391(11) . ?
C102 C101 1.399(10) . ?
C102 C114 1.510(10) . ?
O20 C71 1.257(12) . ?
C132 C133 1.384(10) . ?
C132 C131 1.397(10) . ?
C132 C144 1.510(10) . ?
C134 C133 1.389(10) . ?
C134 C136 1.501(10) . ?
C134 C135 1.383(10) . ?
C14 C15 1.390(11) . ?
C14 C19 1.388(11) . ?
C14 C13 1.494(11) . ?
O42 C169 1.230(2) . ?
C18 C20 1.494(10) . ?
C18 C19 1.404(11) . ?
C18 C17 1.391(11) . ?
O44 C160 1.229(2) . ?
C52 C51 1.397(10) . ?
C52 C56 1.501(9) . ?
C52 C53 1.390(10) . ?
C51 C50 1.404(10) . ?
O45 C163 1.230(2) . ?
C150 C145 1.350(11) . ?
C150 C149 1.398(11) . ?
C15 C16 1.379(11) . ?
C130 C131 1.384(10) . ?
C130 C129 1.491(10) . ?
C130 C135 1.399(10) . ?
C54 C55 1.395(11) . ?
C54 C53 1.397(11) . ?
C54 C64 1.501(10) . ?
C103 C104 1.409(10) . ?
O43 C166 1.229(2) . ?
C16 C28 1.505(11) . ?
C16 C17 1.390(11) . ?
C6 C7 1.508(11) . ?
C137 C142 1.383(12) . ?
C137 C138 1.380(12) . ?
C101 C100 1.382(11) . ?
C105 C104 1.381(11) . ?
C105 C100 1.405(11) . ?
C49 C50 1.496(10) . ?
C55 C50 1.375(11) . ?
C43 C48 1.377(12) . ?
C43 C44 1.368(13) . ?
C43 C42 1.514(11) . ?
C145 C146 1.394(12) . ?
C148 C149 1.397(13) . ?
C148 C151 1.508(11) . ?
C148 C147 1.386(13) . ?
C108 C107 1.387(12) . ?
C108 C109 1.421(12) . ?
C104 C106 1.498(10) . ?
C115 C120 1.376(11) . ?
C115 C116 1.347(13) . ?
C10 C9 1.372(13) . ?
C10 C11 1.385(12) . ?
C126 C125 1.376(13) . ?
C126 C127 1.392(12) . ?
C100 C99 1.513(10) . ?
C118 C121 1.485(11) . ?
C118 C119 1.361(13) . ?
C118 C117 1.361(14) . ?
C23 C24 1.398(13) . ?
C23 C22 1.374(12) . ?
O33 C122 1.250(15) . ?
C7 C12 1.376(13) . ?
C7 C8 1.413(12) . ?
C60 C59 1.354(14) . ?
C60 C61 1.369(14) . ?
C60 C63 1.494(11) . ?
C107 C112 1.385(12) . ?
C142 C141 1.381(12) . ?
C96 C97 1.397(13) . ?
C96 C95 1.433(13) . ?
C32 C33 1.358(14) . ?
C32 C35 1.482(12) . ?
C32 C31 1.422(15) . ?
C47 C48 1.374(11) . ?
C140 C139 1.384(13) . ?
C140 C141 1.375(13) . ?
C140 C143 1.519(12) . ?
C98 C93 1.391(12) . ?
C98 C97 1.395(12) . ?
C65 C66 1.389(12) . ?
C65 C70 1.373(12) . ?
C93 C92 1.493(11) . ?
C93 C94 1.377(14) . ?
C24 C27 1.495(11) . ?
C24 C25 1.397(14) . ?
C110 C111 1.376(14) . ?
C110 C109 1.373(14) . ?
C110 C113 1.491(13) . ?
C22 C21 1.359(14) . ?
C45 C44 1.393(12) . ?
C139 C138 1.374(12) . ?
C29 C34 1.363(13) . ?
C29 C30 1.412(13) . ?
C9 C8 1.366(12) . ?
C33 C34 1.395(12) . ?
C21 C26 1.389(14) . ?
C12 C11 1.393(12) . ?
C59 C58 1.397(11) . ?
C66 C67 1.370(12) . ?
C112 C111 1.376(13) . ?
N9 C72 1.3900 . ?
N9 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C57 C58 1.390(13) . ?
C57 C62 1.355(13) . ?
C61 C62 1.388(12) . ?
C30 C31 1.370(13) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C120 C119 1.380(12) . ?
C125 C124 1.398(13) . ?
C69 C68 1.400(13) . ?
C69 C70 1.396(12) . ?
C123 C122 1.504(13) . ?
C123 C128 1.383(14) . ?
C123 C124 1.372(14) . ?
C71 C68 1.494(12) . ?
C68 C67 1.390(13) . ?
C127 C128 1.394(12) . ?
C146 C147 1.381(12) . ?
C26 C25 1.373(13) . ?
C94 C95 1.341(13) . ?
C116 C117 1.376(14) . ?
C39 C38 1.370(19) . ?
C39 C40B 1.47(3) . ?
C39 C40A 1.20(4) . ?
C168 C166 1.539(2) . ?
C161 C160 1.539(2) . ?
C86 N11 1.3900 . ?
C86 C85 1.3900 . ?
N11 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
O41 C157 1.230(2) . ?
C38 C37 1.424(16) . ?
C152 N19 1.3900 . ?
C152 C153 1.3900 . ?
N19 C156 1.3900 . ?
C156 C155 1.3900 . ?
C155 C154 1.3900 . ?
C154 C153 1.3900 . ?
C41B C40B 1.42(2) . ?
C163 C164 1.540(2) . ?
C163 C165 1.540(2) . ?
C169 C170 1.539(2) . ?
C169 C171 1.540(2) . ?
C157 C159 1.540(2) . ?
C157 C158 1.540(2) . ?
C167 C166 1.539(2) . ?
C172 C174 1.539(2) . ?
C172 C173 1.539(2) . ?
C172 O46 1.229(2) . ?
C185 N20 1.44(2) . ?
N20 C184 1.45(2) . ?
N20 C183 1.52(6) . ?
C162 C160 1.539(2) . ?
C81 N10 1.3900 . ?
C81 C80 1.3900 . ?
N10 C77 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
O47 C176 1.229(2) . ?
C176 C175 1.539(2) . ?
C176 C177 1.539(2) . ?
C183 C178 1.3900 . ?
C183 C182 1.3900 . ?
C178 C179 1.3900 . ?
C179 C180 1.3900 . ?
C180 C181 1.3900 . ?
C181 C182 1.3900 . ?
C40A C41A 1.42(5) . ?

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 Cd4 O6 98.3(2) . 4_565 ?
O19 Cd4 O23 97.0(3) . . ?
O19 Cd4 O39 175.7(2) . 4_576 ?
O19 Cd4 N11 88.8(2) . . ?
O21 Cd4 O6 76.3(2) . 4_565 ?
O21 Cd4 O19 96.4(2) . . ?
O21 Cd4 O23 103.5(2) . . ?
O21 Cd4 O39 80.0(2) . 4_576 ?
O21 Cd4 N11 162.4(2) . . ?
O23 Cd4 O6 164.6(2) . 4_565 ?
O23 Cd4 O39 86.1(2) . 4_576 ?
O23 Cd4 N11 92.5(2) . . ?
O39 Cd4 O6 78.7(2) 4_576 4_565 ?
N11 Cd4 O6 86.3(2) . 4_565 ?
N11 Cd4 O39 94.0(2) . 4_576 ?
O11 Cd2 O17 85.3(2) 4_565 4_566 ?
O11 Cd2 N2 179.3(4) 4_565 . ?
O17 Cd2 N2 94.6(3) 4_566 . ?
O1 Cd2 O11 93.7(2) . 4_565 ?
O1 Cd2 O17 92.8(2) . 4_566 ?
O1 Cd2 O9 172.2(3) . 4_565 ?
O1 Cd2 N2 87.0(3) . . ?
O9 Cd2 O11 88.8(3) 4_565 4_565 ?
O9 Cd2 O17 80.0(2) 4_565 4_566 ?
O9 Cd2 N2 90.5(4) 4_565 . ?
O12 Cd2 O11 90.2(2) . 4_565 ?
O12 Cd2 O17 171.6(2) . 4_566 ?
O12 Cd2 O1 94.7(3) . . ?
O12 Cd2 O9 92.7(3) . 4_565 ?
O12 Cd2 N2 89.8(4) . . ?
O21 Cd6 O31 87.4(2) . 4_575 ?
O21 Cd6 O24 84.4(2) . . ?
O21 Cd6 N12 151.2(2) . . ?
O32 Cd6 O31 99.6(3) . 4_575 ?
O32 Cd6 O21 112.3(3) . . ?
O32 Cd6 O24 98.9(3) . . ?
O32 Cd6 N12 96.5(3) . . ?
O24 Cd6 O31 161.5(2) . 4_575 ?
N12 Cd6 O31 88.1(2) . 4_575 ?
N12 Cd6 O24 91.2(2) . . ?
O17 Cd3 O9 72.68(19) 1_556 . ?
O17 Cd3 C143 125.8(3) 1_556 4_576 ?
O17 Cd3 C63 28.3(2) 1_556 1_556 ?
O16 Cd3 O17 55.3(2) 1_556 1_556 ?
O16 Cd3 O9 91.5(3) 1_556 . ?
O16 Cd3 C143 110.7(3) 1_556 4_576 ?
O16 Cd3 C63 27.0(3) 1_556 1_556 ?
O37 Cd3 O17 153.4(2) 4_576 1_556 ?
O37 Cd3 O16 120.4(3) 4_576 1_556 ?
O37 Cd3 O9 132.9(2) 4_576 . ?
O37 Cd3 O36 56.2(3) 4_576 4_576 ?
O37 Cd3 C143 27.7(3) 4_576 4_576 ?
O37 Cd3 C63 141.7(3) 4_576 1_556 ?
O9 Cd3 C143 156.7(3) . 4_576 ?
O9 Cd3 C63 81.5(2) . 1_556 ?
O36 Cd3 O17 97.2(2) 4_576 1_556 ?
O36 Cd3 O16 93.3(3) 4_576 1_556 ?
O36 Cd3 O9 163.5(3) 4_576 . ?
O36 Cd3 C143 28.7(3) 4_576 4_576 ?
O36 Cd3 C63 95.7(2) 4_576 1_556 ?
O10 Cd3 O17 91.1(2) . 1_556 ?
O10 Cd3 O16 146.1(3) . 1_556 ?
O10 Cd3 O37 87.1(3) . 4_576 ?
O10 Cd3 O9 81.1(3) . . ?
O10 Cd3 O36 86.1(3) . 4_576 ?
O10 Cd3 C143 84.1(3) . 4_576 ?
O10 Cd3 C63 119.3(3) . 1_556 ?
O8 Cd3 O17 115.2(2) . 1_556 ?
O8 Cd3 O16 89.9(3) . 1_556 ?
O8 Cd3 O37 90.0(3) . 4_576 ?
O8 Cd3 O9 53.7(3) . . ?
O8 Cd3 O36 142.1(3) . 4_576 ?
O8 Cd3 O10 111.1(3) . . ?
O8 Cd3 C143 116.8(3) . 4_576 ?
O8 Cd3 C63 103.7(3) . 1_556 ?
C143 Cd3 C63 121.6(3) 4_576 1_556 ?
O6 Cd7 O31 112.6(2) 1_564 1_554 ?
O6 Cd7 C121 107.7(2) 1_564 1_554 ?
O6 Cd7 C27 27.7(3) 1_564 1_564 ?
O31 Cd7 C121 27.8(2) 1_554 1_554 ?
O31 Cd7 C27 139.6(3) 1_554 1_564 ?
O40 Cd7 O6 110.6(2) . 1_564 ?
O40 Cd7 O31 92.2(2) . 1_554 ?
O40 Cd7 O5 101.9(3) . 1_564 ?
O40 Cd7 O30 145.5(3) . 1_554 ?
O40 Cd7 C121 118.4(3) . 1_554 ?
O40 Cd7 C27 107.9(3) . 1_564 ?
O40 Cd7 N19 89.5(3) . . ?
O5 Cd7 O6 55.2(2) 1_564 1_564 ?
O5 Cd7 O31 163.9(3) 1_564 1_554 ?
O5 Cd7 O30 112.3(3) 1_564 1_554 ?
O5 Cd7 C121 139.7(3) 1_564 1_554 ?
O5 Cd7 C27 27.5(3) 1_564 1_564 ?
O30 Cd7 O6 92.6(2) 1_554 1_564 ?
O30 Cd7 O31 54.6(2) 1_554 1_554 ?
O30 Cd7 C121 27.4(3) 1_554 1_554 ?
O30 Cd7 C27 104.3(3) 1_554 1_564 ?
C27 Cd7 C121 127.4(3) 1_564 1_554 ?
N19 Cd7 O6 143.7(3) . 1_564 ?
N19 Cd7 O31 95.8(3) . 1_554 ?
N19 Cd7 O5 92.1(3) . 1_564 ?
N19 Cd7 O30 85.6(3) . 1_554 ?
N19 Cd7 C121 86.6(3) . 1_554 ?
N19 Cd7 C27 118.4(3) . 1_564 ?
O11 Cd1 O27 88.4(3) 4_565 4_565 ?
O11 Cd1 C113 85.9(3) 4_565 4_565 ?
O13 Cd1 O11 90.6(3) . 4_565 ?
O13 Cd1 O2 117.5(3) . . ?
O13 Cd1 O28 97.4(3) . 4_565 ?
O13 Cd1 O27 152.4(3) . 4_565 ?
O13 Cd1 N1 91.8(5) . . ?
O13 Cd1 C113 124.9(3) . 4_565 ?
O2 Cd1 O11 94.1(3) . 4_565 ?
O2 Cd1 O28 144.9(3) . 4_565 ?
O2 Cd1 O27 90.0(3) . 4_565 ?
O2 Cd1 N1 85.2(5) . . ?
O2 Cd1 C113 117.5(3) . 4_565 ?
O28 Cd1 O11 88.1(3) 4_565 4_565 ?
O28 Cd1 O27 55.0(3) 4_565 4_565 ?
O28 Cd1 C113 27.6(3) 4_565 4_565 ?
O27 Cd1 C113 27.5(3) 4_565 4_565 ?
N1 Cd1 O11 177.5(5) . 4_565 ?
N1 Cd1 O28 91.1(5) . 4_565 ?
N1 Cd1 O27 89.2(5) . 4_565 ?
N1 Cd1 C113 92.3(5) . 4_565 ?
O21 Cd5 O20 92.1(3) . . ?
O21 Cd5 O33 87.1(3) . . ?
O21 Cd5 O22 174.6(3) . . ?
O21 Cd5 N9 90.5(3) . . ?
O21 Cd5 N10 100.0(6) . . ?
O20 Cd5 O33 176.2(4) . . ?
O20 Cd5 O22 86.1(4) . . ?
O20 Cd5 N9 89.6(3) . . ?
O20 Cd5 N10 91.8(6) . . ?
O33 Cd5 O22 94.3(4) . . ?
O33 Cd5 N9 86.7(3) . . ?
O33 Cd5 N10 92.0(6) . . ?
O22 Cd5 N9 84.4(4) . . ?
N10 Cd5 O22 85.2(7) . . ?
N10 Cd5 N9 169.4(7) . . ?
Cd7 O6 Cd4 106.5(2) 1_546 4_666 ?
C27 O6 Cd4 137.0(6) . 4_666 ?
C27 O6 Cd7 88.3(5) . 1_546 ?
Cd2 O11 Cd1 104.9(2) 4_666 4_666 ?
C36 O11 Cd2 131.9(7) . 4_666 ?
C36 O11 Cd1 122.3(7) . 4_666 ?
Cd6 O31 Cd7 109.1(2) 4_676 1_556 ?
C121 O31 Cd6 124.3(6) . 4_676 ?
C121 O31 Cd7 89.2(5) . 1_556 ?
Cd2 O17 Cd3 100.9(2) 4_665 1_554 ?
C63 O17 Cd2 125.9(5) . 4_665 ?
C63 O17 Cd3 89.5(5) . 1_554 ?
C71 O19 Cd4 136.2(6) . . ?
C6 O1 Cd2 141.5(6) . . ?
C151 O40 Cd7 105.1(6) . . ?
Cd4 O21 Cd5 120.2(2) . . ?
Cd6 O21 Cd4 105.6(2) . . ?
Cd6 O21 Cd5 114.0(2) . . ?
C92 O23 Cd4 122.5(5) . . ?
C63 O16 Cd3 94.8(6) . 1_554 ?
C143 O37 Cd3 90.9(6) . 4_675 ?
C151 O39 Cd4 148.7(6) . 4_675 ?
Cd2 O9 Cd3 97.5(2) 4_666 . ?
C35 O9 Cd2 163.3(7) . 4_666 ?
C35 O9 Cd3 85.8(6) . . ?
C42 O12 Cd2 137.6(6) . . ?
C42 O13 Cd1 131.2(6) . . ?
C122 O32 Cd6 119.2(7) . . ?
C92 O24 Cd6 135.0(6) . . ?
C64 N8 C65 125.6(7) . . ?
C143 O36 Cd3 89.6(6) . 4_675 ?
C36 O10 Cd3 133.4(6) . . ?
C35 O8 Cd3 99.3(6) . . ?
C27 O5 Cd7 94.5(6) . 1_546 ?
C129 N16 C126 127.9(7) . . ?
C49 N6 C46 128.4(7) . . ?
C13 N3 C10 123.3(7) . . ?
C114 N15 C115 125.1(7) . . ?
C121 O30 Cd7 93.4(5) . 1_556 ?
C41B N2 Cd2 116.1(11) . . ?
C37 N2 Cd2 124.9(9) . . ?
C37 N2 C41B 118.0(13) . . ?
C37 N2 C41A 101(2) . . ?
C41A N2 Cd2 126.0(18) . . ?
C106 N14 C107 126.7(7) . . ?
C144 N18 C145 126.8(7) . . ?
C87 N12 Cd6 121.9(3) . . ?
C87 N12 C91 120.0 . . ?
C91 N12 Cd6 117.6(3) . . ?
N12 C87 C88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C90 C89 C88 120.0 . . ?
C91 C90 C89 120.0 . . ?
C90 C91 N12 120.0 . . ?
C56 N7 C57 126.7(7) . . ?
C6 O2 Cd1 126.4(6) . . ?
C28 N5 C29 126.4(7) . . ?
C136 N17 C137 126.3(7) . . ?
C99 N13 C96 126.7(7) . . ?
C113 O28 Cd1 94.1(6) . 4_666 ?
C20 N4 C21 125.9(8) . . ?
C113 O27 Cd1 89.7(6) . 4_666 ?
C47 C46 N6 117.0(7) . . ?
C45 C46 N6 123.9(7) . . ?
C45 C46 C47 119.1(7) . . ?
C103 C102 C101 119.9(7) . . ?
C103 C102 C114 123.2(7) . . ?
C101 C102 C114 116.7(7) . . ?
C71 O20 Cd5 136.3(6) . . ?
C133 C132 C131 119.7(7) . . ?
C133 C132 C144 121.8(6) . . ?
C131 C132 C144 118.2(7) . . ?
C133 C134 C136 115.1(7) . . ?
C135 C134 C133 119.5(7) . . ?
C135 C134 C136 125.4(7) . . ?
C15 C14 C13 115.8(7) . . ?
C19 C14 C15 119.2(7) . . ?
C19 C14 C13 125.0(7) . . ?
C19 C18 C20 121.5(7) . . ?
C17 C18 C20 118.2(7) . . ?
C17 C18 C19 119.6(7) . . ?
C51 C52 C56 119.5(6) . . ?
C53 C52 C51 120.2(7) . . ?
C53 C52 C56 119.8(7) . . ?
C52 C51 C50 119.8(7) . . ?
C145 C150 C149 121.2(8) . . ?
C16 C15 C14 121.7(7) . . ?
C131 C130 C129 122.2(7) . . ?
C131 C130 C135 119.5(7) . . ?
C135 C130 C129 117.8(7) . . ?
C55 C54 C53 118.6(7) . . ?
C55 C54 C64 117.8(7) . . ?
C53 C54 C64 123.6(7) . . ?
C132 C133 C134 120.6(7) . . ?
O4 C20 N4 124.7(7) . . ?
O4 C20 C18 120.4(7) . . ?
N4 C20 C18 114.9(7) . . ?
C102 C103 C104 120.3(7) . . ?
C15 C16 C28 123.2(7) . . ?
C15 C16 C17 119.0(7) . . ?
C17 C16 C28 117.6(7) . . ?
C130 C131 C132 120.2(7) . . ?
O1 C6 O2 126.5(8) . . ?
O1 C6 C7 119.4(8) . . ?
O2 C6 C7 114.1(8) . . ?
C142 C137 N17 116.9(7) . . ?
C138 C137 N17 124.1(8) . . ?
C138 C137 C142 119.0(8) . . ?
C100 C101 C102 119.7(7) . . ?
C104 C105 C100 120.2(7) . . ?
C14 C19 C18 119.9(7) . . ?
O14 C49 N6 124.6(7) . . ?
O14 C49 C50 121.6(7) . . ?
N6 C49 C50 113.8(7) . . ?
C50 C55 C54 122.0(7) . . ?
C48 C43 C42 120.3(7) . . ?
C44 C43 C48 118.0(7) . . ?
C44 C43 C42 121.6(8) . . ?
O7 C28 N5 125.8(8) . . ?
O7 C28 C16 121.8(7) . . ?
N5 C28 C16 112.4(7) . . ?
C150 C145 N18 118.5(7) . . ?
C150 C145 C146 120.4(7) . . ?
C146 C145 N18 121.0(7) . . ?
C16 C17 C18 120.5(7) . . ?
C149 C148 C151 121.1(8) . . ?
C147 C148 C149 119.4(8) . . ?
C147 C148 C151 119.4(8) . . ?
O15 C56 N7 124.6(7) . . ?
O15 C56 C52 119.9(7) . . ?
N7 C56 C52 115.5(7) . . ?
O35 C136 N17 122.4(7) . . ?
O35 C136 C134 120.4(7) . . ?
N17 C136 C134 117.2(7) . . ?
C107 C108 C109 116.5(9) . . ?
C103 C104 C106 115.2(7) . . ?
C105 C104 C103 119.4(7) . . ?
C105 C104 C106 125.4(7) . . ?
C120 C115 N15 116.6(7) . . ?
C116 C115 N15 126.1(8) . . ?
C116 C115 C120 117.1(8) . . ?
C9 C10 N3 122.3(8) . . ?
C9 C10 C11 119.8(8) . . ?
C11 C10 N3 117.9(8) . . ?
C125 C126 N16 116.1(7) . . ?
C125 C126 C127 119.1(8) . . ?
C127 C126 N16 124.7(8) . . ?
C101 C100 C105 120.5(7) . . ?
C101 C100 C99 122.8(7) . . ?
C105 C100 C99 116.1(7) . . ?
O34 C129 N16 122.9(7) . . ?
O34 C129 C130 118.9(7) . . ?
N16 C129 C130 118.1(7) . . ?
C51 C50 C49 116.1(7) . . ?
C55 C50 C51 118.9(7) . . ?
C55 C50 C49 125.0(7) . . ?
C52 C53 C54 120.3(7) . . ?
C134 C135 C130 120.6(7) . . ?
C119 C118 C121 121.2(8) . . ?
C119 C118 C117 116.8(8) . . ?
C117 C118 C121 122.0(8) . . ?
O29 C114 N15 124.1(7) . . ?
O29 C114 C102 119.8(7) . . ?
N15 C114 C102 116.1(7) . . ?
O31 C121 Cd7 63.0(4) . 1_556 ?
O31 C121 C118 120.0(8) . . ?
O30 C121 Cd7 59.3(5) . 1_556 ?
O30 C121 O31 120.3(8) . . ?
O30 C121 C118 119.6(8) . . ?
C118 C121 Cd7 161.7(7) . 1_556 ?
C22 C23 C24 119.8(9) . . ?
C122 O33 Cd5 152.1(8) . . ?
C12 C7 C6 122.6(8) . . ?
C12 C7 C8 119.4(8) . . ?
C8 C7 C6 118.1(8) . . ?
C59 C60 C61 120.5(8) . . ?
C59 C60 C63 120.9(8) . . ?
C61 C60 C63 118.6(9) . . ?
C148 C149 C150 118.8(8) . . ?
C108 C107 N14 122.6(8) . . ?
C112 C107 N14 115.9(8) . . ?
C112 C107 C108 121.5(8) . . ?
C141 C142 C137 120.3(8) . . ?
N13 C96 C97 123.9(8) . . ?
N13 C96 C95 117.8(8) . . ?
C97 C96 C95 117.9(8) . . ?
C33 C32 C35 121.0(9) . . ?
C33 C32 C31 119.0(8) . . ?
C31 C32 C35 119.9(9) . . ?
C48 C47 C46 119.5(8) . . ?
N8 C64 C54 117.5(7) . . ?
O18 C64 N8 124.1(7) . . ?
O18 C64 C54 118.4(8) . . ?
O26 C106 N14 123.8(8) . . ?
O26 C106 C104 120.0(7) . . ?
N14 C106 C104 116.1(7) . . ?
C139 C140 C143 119.0(8) . . ?
C141 C140 C139 118.6(8) . . ?
C141 C140 C143 122.2(8) . . ?
C93 C98 C97 121.7(8) . . ?
C66 C65 N8 118.7(7) . . ?
C70 C65 N8 122.7(8) . . ?
C70 C65 C66 118.5(8) . . ?
C98 C93 C92 120.7(8) . . ?
C94 C93 C98 118.4(8) . . ?
C94 C93 C92 120.8(8) . . ?
C23 C24 C27 121.1(8) . . ?
C25 C24 C23 118.6(8) . . ?
C25 C24 C27 120.4(9) . . ?
O6 C27 Cd7 63.9(4) . 1_546 ?
O6 C27 C24 119.7(9) . . ?
O5 C27 Cd7 58.0(4) . 1_546 ?
O5 C27 O6 121.9(8) . . ?
O5 C27 C24 118.3(9) . . ?
C24 C27 Cd7 175.9(8) . 1_546 ?
C111 C110 C113 119.8(9) . . ?
C109 C110 C111 118.5(9) . . ?
C109 C110 C113 121.6(9) . . ?
O25 C99 N13 123.0(7) . . ?
O25 C99 C100 121.0(7) . . ?
N13 C99 C100 115.9(7) . . ?
C47 C48 C43 122.2(8) . . ?
C21 C22 C23 121.1(9) . . ?
C44 C45 C46 118.8(8) . . ?
C43 C44 C45 122.4(8) . . ?
C138 C139 C140 120.9(9) . . ?
N5 C29 C30 116.7(8) . . ?
C34 C29 N5 123.8(8) . . ?
C34 C29 C30 119.5(8) . . ?
C8 C9 C10 121.1(9) . . ?
N3 C13 C14 118.2(7) . . ?
O3 C13 N3 121.8(8) . . ?
O3 C13 C14 120.0(8) . . ?
C139 C138 C137 120.4(9) . . ?
C32 C33 C34 121.9(9) . . ?
C22 C21 N4 121.3(9) . . ?
C22 C21 C26 120.2(8) . . ?
C26 C21 N4 118.2(9) . . ?
O10 C36 O11 128.6(10) . . ?
C29 C34 C33 119.6(9) . . ?
C7 C12 C11 119.9(8) . . ?
C140 C141 C142 120.8(8) . . ?
C60 C59 C58 121.3(9) . . ?
C67 C66 C65 121.8(8) . . ?
C98 C97 C96 119.1(8) . . ?
C111 C112 C107 119.8(9) . . ?
C72 N9 Cd5 120.2(5) . . ?
C72 N9 C76 120.0 . . ?
C76 N9 Cd5 119.4(5) . . ?
C73 C72 N9 120.0 . . ?
C72 C73 C74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C75 C76 N9 120.0 . . ?
C58 C57 N7 119.3(8) . . ?
C62 C57 N7 119.8(8) . . ?
C62 C57 C58 120.8(8) . . ?
C57 C58 C59 117.6(9) . . ?
O9 C35 O8 121.3(9) . . ?
O9 C35 C32 120.8(9) . . ?
O8 C35 C32 117.9(10) . . ?
O40 C151 O39 123.4(8) . . ?
O40 C151 C148 118.3(8) . . ?
O39 C151 C148 118.3(8) . . ?
C60 C61 C62 119.2(9) . . ?
C31 C30 C29 120.8(10) . . ?
O38 C144 N18 123.6(7) . . ?
O38 C144 C132 120.4(7) . . ?
N18 C144 C132 116.0(6) . . ?
C1 N1 Cd1 114.0(10) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Cd1 122.9(10) . . ?
N1 C1 C2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C115 C120 C119 120.9(8) . . ?
O12 C42 O13 127.3(8) . . ?
O12 C42 C43 116.4(8) . . ?
O13 C42 C43 116.3(8) . . ?
C126 C125 C124 119.6(9) . . ?
C10 C11 C12 120.1(8) . . ?
C70 C69 C68 119.9(8) . . ?
C128 C123 C122 121.4(9) . . ?
C124 C123 C122 120.7(10) . . ?
C124 C123 C128 117.9(8) . . ?
O19 C71 C68 117.9(8) . . ?
O20 C71 O19 125.5(8) . . ?
O20 C71 C68 116.5(8) . . ?
C69 C68 C71 119.9(8) . . ?
C67 C68 C69 118.9(8) . . ?
C67 C68 C71 121.3(8) . . ?
C9 C8 C7 119.6(9) . . ?
C126 C127 C128 120.2(8) . . ?
C118 C119 C120 121.4(8) . . ?
C30 C31 C32 119.1(10) . . ?
C147 C146 C145 119.2(8) . . ?
O23 C92 O24 125.2(8) . . ?
O23 C92 C93 118.7(8) . . ?
O24 C92 C93 116.1(8) . . ?
C146 C147 C148 120.9(9) . . ?
C25 C26 C21 119.4(10) . . ?
C66 C67 C68 120.0(9) . . ?
C57 C62 C61 120.6(9) . . ?
C26 C25 C24 120.8(10) . . ?
C112 C111 C110 121.3(9) . . ?
O37 C143 Cd3 61.5(5) . 4_675 ?
O37 C143 O36 122.7(8) . . ?
O37 C143 C140 120.2(9) . . ?
O36 C143 Cd3 61.7(5) . 4_675 ?
O36 C143 C140 117.1(9) . . ?
C140 C143 Cd3 169.5(7) . 4_675 ?
O32 C122 C123 118.5(10) . . ?
O33 C122 O32 125.5(10) . . ?
O33 C122 C123 116.1(11) . . ?
C123 C128 C127 121.0(8) . . ?
C110 C109 C108 122.4(9) . . ?
C95 C94 C93 121.9(9) . . ?
C65 C70 C69 120.8(9) . . ?
C115 C116 C117 121.3(9) . . ?
O28 C113 Cd1 58.3(5) . 4_666 ?
O28 C113 C110 119.4(10) . . ?
O27 C113 Cd1 62.7(5) . 4_666 ?
O27 C113 O28 120.5(9) . . ?
O27 C113 C110 120.1(10) . . ?
C110 C113 Cd1 173.3(9) . 4_666 ?
O17 C63 Cd3 62.2(4) . 1_554 ?
O17 C63 C60 118.7(8) . . ?
O16 C63 Cd3 58.3(4) . 1_554 ?
O16 C63 O17 120.4(8) . . ?
O16 C63 C60 120.9(8) . . ?
C60 C63 Cd3 178.6(7) . 1_554 ?
C94 C95 C96 120.9(9) . . ?
C118 C117 C116 121.9(10) . . ?
C123 C124 C125 122.1(9) . . ?
C38 C39 C40B 119.0(12) . . ?
C40A C39 C38 115(2) . . ?
N11 C86 C85 120.0 . . ?
C86 N11 Cd4 117.8(4) . . ?
C82 N11 Cd4 121.7(4) . . ?
C82 N11 C86 120.0 . . ?
N11 C82 C83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C84 C85 C86 120.0 . . ?
C39 C38 C37 116.2(13) . . ?
N19 C152 C153 120.0 . . ?
C152 N19 Cd7 118.8(5) . . ?
C152 N19 C156 120.0 . . ?
C156 N19 Cd7 121.2(5) . . ?
C155 C156 N19 120.0 . . ?
C156 C155 C154 120.0 . . ?
C153 C154 C155 120.0 . . ?
C154 C153 C152 120.0 . . ?
N2 C41B C40B 124(2) . . ?
C41B C40B C39 115.2(19) . . ?
N2 C37 C38 126.1(14) . . ?
O45 C163 C164 123.3(12) . . ?
O45 C163 C165 120.4(13) . . ?
C164 C163 C165 116.2(12) . . ?
O42 C169 C170 116.7(11) . . ?
O42 C169 C171 119.8(11) . . ?
C170 C169 C171 123.5(10) . . ?
O41 C157 C159 120.5(15) . . ?
O41 C157 C158 121.7(16) . . ?
C159 C157 C158 117.7(15) . . ?
C174 C172 C173 122.7(18) . . ?
O46 C172 C174 117.0(18) . . ?
O46 C172 C173 119.8(3) . . ?
O43 C166 C168 120.7(10) . . ?
O43 C166 C167 120.1(10) . . ?
C167 C166 C168 119.2(11) . . ?
C185 N20 C184 151(6) . . ?
C185 N20 C183 104(5) . . ?
C184 N20 C183 104(5) . . ?
O44 C160 C161 123.1(10) . . ?
O44 C160 C162 120.2(10) . . ?
C162 C160 C161 116.6(10) . . ?
N10 C81 C80 120.0 . . ?
C81 N10 Cd5 113.2(15) . . ?
C77 N10 Cd5 125.6(15) . . ?
C77 N10 C81 120.0 . . ?
C78 C77 N10 120.0 . . ?
C79 C78 C77 120.0 . . ?
C78 C79 C80 120.0 . . ?
C79 C80 C81 120.0 . . ?
O47 C176 C175 119.4(14) . . ?
O47 C176 C177 122.2(18) . . ?
C175 C176 C177 116.7(19) . . ?
C178 C183 N20 119(4) . . ?
C178 C183 C182 120.0 . . ?
C182 C183 N20 121(4) . . ?
C183 C178 C179 120.0 . . ?
C178 C179 C180 120.0 . . ?
C179 C180 C181 120.0 . . ?
C182 C181 C180 120.0 . . ?
C181 C182 C183 120.0 . . ?
C39 C40A C41A 115(4) . . ?
N2 C41A C40A 128(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.391 0.123 0.269 289.7 64.5 ?
2 -0.158 0.000 0.500 443.0 103.2 ?
3 -0.391 -0.123 0.731 289.7 60.2 ?
4 0.500 0.000 0.000 598.2 102.0 ?
5 -0.192 0.199 0.502 228.5 51.6 ?
6 -0.109 0.377 0.769 289.7 64.5 ?
7 0.308 0.301 0.002 228.5 49.7 ?
8 0.000 0.500 0.500 598.2 102.0 ?
9 -0.470 0.500 1.000 443.0 103.2 ?
10 0.109 0.623 0.231 289.7 60.1 ?
11 -0.308 0.699 0.998 228.5 53.5 ?
12 0.192 0.801 0.498 228.5 51.6 ?


_olex2_submission_original_sample_id xstr1407
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.621
_oxdiff_exptl_absorpt_empirical_full_min 0.658
####################################################################### 
# 
# 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_xstr1356_auto
_database_code_depnum_ccdc_archive 'CCDC 2243756'
loop_
_audit_author_name
_audit_author_address
'Faiza Habib'
;University college London
United Kingdom
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
'catena- [tetrakis(μ6-4,4?4??-[1,3,5-benzenetriyltris(carbonylimino)]-trisbenzoateo)-bis(μ3-oxo)-tri(dimethlyformamide)-pentaaqua-hepta cadmium acetone'
_chemical_formula_moiety         
'0.4(C260 H186 Cd14 N30 O87.98), 2.26(C3 H6 O), 2.2(C3 H7 N O)'
_chemical_formula_sum            'C117.39 H103.38 Cd5.60 N14.20 O39.66'
_chemical_formula_weight         2976.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         C150H130N30O50Cd7
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9475(2)
_cell_length_b                   43.3134(4)
_cell_length_c                   33.5321(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.4569(11)
_cell_angle_gamma                90
_cell_volume                     20195.9(4)
_cell_formula_units_Z            5
_cell_measurement_reflns_used    49814
_cell_measurement_temperature    151(1)
_cell_measurement_theta_max      73.2150
_cell_measurement_theta_min      3.8490
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    6.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7466
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            148527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.535
_diffrn_reflns_theta_min         3.498
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      151(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  27.00   1.00    6.88    --  -42.37  57.00   0.00   98
  2  ω   -116.00 -22.00   1.00    6.88    --  -42.37 -57.00-150.00   94
  3  ω     54.00  92.00   1.00    6.88    --   42.37-125.00 150.00   38
  4  ω    -24.00  67.00   1.00    6.88    --   42.37 -38.00  60.00   91
  5  ω     36.00  63.00   1.00    6.88    --   42.37 -99.00  60.00   27
  6  ω      7.00  34.00   1.00    6.88    --   42.37 -99.00  60.00   27
  7  ω     25.00 107.00   1.00   27.52    --  106.06 -94.00 150.00   82
  8  ω     44.00  97.00   1.00   27.52    --  106.06-125.00  60.00   53
  9  ω     81.00 164.00   1.00   27.52    --  106.06  45.00-120.00   83
 10  ω     59.00 118.00   1.00   27.52    --  106.06 -45.00   0.00   59
 11  ω     82.00 107.00   1.00   27.52    --  106.06 -94.00-120.00   25
 12  ω     58.00 135.00   1.00   27.52    --  106.06 -61.00-120.00   77
 13  ω     44.00 127.00   1.00   27.52    --  106.06 -45.00 150.00   83
 14  ω    122.00 178.00   1.00   27.52    --  106.06  15.00   0.00   56
 15  ω    109.00 135.00   1.00   27.52    --  106.06 125.00-120.00   26
 16  ω    128.00 177.00   1.00   27.52    --  106.06  77.00-180.00   49
 17  ω    153.00 178.00   1.00   27.52    --  106.06 125.00-120.00   25
 18  ω     82.00 107.00   1.00   27.52    --  106.06 -94.00 -60.00   25
 19  ω     70.00 106.00   1.00   27.52    --  106.06 -94.00-150.00   36
 20  ω     54.00 121.00   1.00   27.52    --  106.06  15.00   0.00   67
 21  ω    122.00 177.00   1.00   27.52    --  106.06  77.00 -60.00   55
 22  ω     70.00 108.00   1.00   27.52    --  106.06-105.00  67.45   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0665256000
_diffrn_orient_matrix_UB_12      -0.0144978000
_diffrn_orient_matrix_UB_13      0.0294921000
_diffrn_orient_matrix_UB_21      -0.0558201000
_diffrn_orient_matrix_UB_22      0.0306119000
_diffrn_orient_matrix_UB_23      0.0014017000
_diffrn_orient_matrix_UB_31      -0.0687598000
_diffrn_orient_matrix_UB_32      -0.0108505000
_diffrn_orient_matrix_UB_33      -0.0353919000
_diffrn_oxdiff_digest_frames     
;
01910c31f676668ab6a0200084137a351900027504d
;
_diffrn_oxdiff_digest_hkl        
;
0119044b2dc567debec50603193edf817b8d65
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29670
_reflns_number_total             40073
_reflns_odcompleteness_completeness 99.93
_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 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.926
_refine_diff_density_min         -2.165
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2088
_refine_ls_number_reflns         40073
_refine_ls_number_restraints     466
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0840
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1158P)²+135.9879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2454
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C138-C137
 2.2 with sigma of 0.02
 C130-C132
 2.6 with sigma of 0.02
 C132-C130
 2.1 with sigma of 0.02
 N1-C1 = N1-C2
 1.45 with sigma of 0.002
 N1-C3
 1.34 with sigma of 0.002
 O1-C3 = O9-C4 = O10-C4
 1.23 with sigma of 0.002
 O50-C143 = O49-C140 = O44_$1-C149_$1 = O45_$1-C146_$1
 1.23 with sigma of 0.002
 C150-C149 = C149-C148 = C147-C146 = C146-C145 = C141_$2-C140_$2 = C140_$2-
 C139_$2 = C144_$2-C143_$2 = C143_$2-C142_$2
 1.54 with sigma of 0.002
 O44-C150
 2.54 with sigma of 0.002
 N2-C70 = N2-C69
 1.45 with sigma of 0.002
 N2-C68
 1.34 with sigma of 0.002
 N6-C67 = N6-C66
 1.45 with sigma of 0.002
 N16-C136 = N16-C137 = N18_$3-C131_$3 = N18_$3-C130_$3 = N17_$3-C134_$3 =
 N17_$3-C133_$3
 1.45 with sigma of 0.002
 N18-C132 = N17-C135 = N16_$4-C138_$4
 1.34 with sigma of 0.002
 O48-C135 = O47-C132 = O46_$4-C138_$4 = O23-C65
 1.23 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
N6 \\sim C65 \\sim C66 \\sim C67: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
N18 \\sim C130 \\sim C131: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
O46 \\sim N16 \\sim C136 \\sim C137 \\sim C138: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
O50 \\sim C142 \\sim C143 \\sim C144: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
O44 \\sim C149: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
Uanis(C134) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O50B) \\sim Ueq, Uanis(O50A) \\sim Ueq, Uanis(O14A) \\sim Ueq,
Uanis(O14B) \\sim Ueq, Uanis(Cd5A) \\sim Ueq, Uanis(Cd5B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C151) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(N2) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C68)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C67) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(O23)
\\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C131) \\sim Ueq, Uanis(N18) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C132)
\\sim Ueq, Uanis(O47) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C135) \\sim Ueq, Uanis(N17) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C133)
\\sim Ueq, Uanis(O48) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C137) \\sim Ueq, Uanis(N16) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C138)
\\sim Ueq, Uanis(O46) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C55A) \\sim Ueq, Uanis(C55B) \\sim Ueq, Uanis(C54B) \\sim Ueq,
Uanis(C54A) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C141) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(O49) \\sim Ueq, Uanis(C139)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O50) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(C144)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C147) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(O45) \\sim Ueq, Uanis(C145)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O44) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C148)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O10) = Uanis(C4) = Uanis(O9)
Uanis(C116) = Uanis(C121) = Uanis(C120) = Uanis(C119)
4. Others
 Fixed Sof: Cd5A(0.5) Cd5B(0.5) O14A(0.62) O14B(0.37) O50A(0.5) O50B(0.5)
 C1A(0.5) C54A(0.5) H54A(0.5) C54B(0.5) H54B(0.5) C55A(0.5) H55A(0.5) C55B(0.5)
 H55B(0.5) C151(0.5) O44(0.33) C148(0.33) H14B(0.33) H14C(0.33) H14D(0.33)
 C149(0.33) C150(0.33) H15A(0.33) H15B(0.33) H15C(0.33) O45(0.5) C145(0.5)
 H14E(0.5) H14F(0.5) H14G(0.5) C146(0.5) C147(0.5) H14H(0.5) H14I(0.5)
 H14J(0.5) O47(0.75) N18(0.75) C130(0.75) H13G(0.75) H13H(0.75) H13I(0.75)
 C131(0.75) H13J(0.75) H13K(0.75) H13L(0.75) C132(0.75) H132(0.75)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N5(H5), N7(H7), N8(H8), N9(H9), N10(H10), N11(H11), N12(H12),
 N13(H13), N14(H14), N15(H15), C3(H3A), C7(H7A), C8(H8A), C10(H10A), C11(H11A),
 C14(H14A), C16(H16), C18(H18), C22(H22), C23(H23), C25(H25), C26(H26),
 C29(H29), C30(H30), C32(H32), C33(H33), C37(H37), C38(H38), C40(H40), C41(H41),
  C44(H44), C46(H46), C48(H48), C51(H51), C52(H52), C54A(H54A), C54B(H54B),
 C55A(H55A), C55B(H55B), C58(H58), C59(H59), C61(H61), C62(H62), C64(H64),
 C65(H65), C73(H73), C74(H74), C76(H76), C77(H77), C80(H80), C82(H82), C84(H84),
  C87(H87), C88(H88), C90(H90), C91(H91), C95(H95), C96(H96), C98(H98),
 C99(H99), C103(H103), C104(H104), C106(H106), C107(H107), C110(H110),
 C112(H112), C114(H114), C117(H117), C118(H118), C120(H120), C121(H121),
 C124(H124), C125(H125), C127(H127), C128(H128), C138(H138), C132(H132),
 C135(H135)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C148(H14B,H14C,H14D), C150(H15A,H15B,
 H15C), C145(H14E,H14F,H14G), C147(H14H,H14I,H14J), C136(H13A,H13B,H13C),
 C137(H13D,H13E,H13F), C130(H13G,H13H,H13I), C131(H13J,H13K,H13L), C133(H13M,
 H13N,H13O), C134(H13P,H13Q,H13R), C139(H13S,H13T,H13U), C141(H14K,H14L,H14M),
 C142(H14N,H14O,H14P), C144(H14Q,H14R,H14S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.65175(5) 0.90159(2) 0.43781(2) 0.04841(15) Uani 1 1 d . . . . .
Cd2 Cd 0.42809(4) 0.86029(2) 0.45288(2) 0.04046(13) Uani 1 1 d . . . . .
Cd3 Cd 0.22468(5) 0.90051(2) 0.40529(2) 0.05056(16) Uani 1 1 d . . . . .
Cd4 Cd 0.55154(4) 0.41881(2) 0.40698(2) 0.04116(14) Uani 1 1 d . . . . .
Cd5A Cd 0.70686(12) 0.38779(2) 0.32709(4) 0.0626(3) Uani 0.5 1 d . U P A 1
Cd5B Cd 0.75995(13) 0.39086(3) 0.36449(6) 0.0802(4) Uani 0.5 1 d . U P A 2
Cd6 Cd 0.59958(5) 0.34110(2) 0.40760(2) 0.04700(15) Uani 1 1 d . . . . .
Cd7 Cd 0.33229(5) 0.36461(2) 0.37833(2) 0.05309(17) Uani 1 1 d . . . . .
O1 O 0.5783(5) 0.31059(17) 0.4603(2) 0.0697(18) Uani 1 1 d D U . . .
O2 O 0.7031(5) 0.30802(14) 0.3845(2) 0.0687(18) Uani 1 1 d . . . . .
O3 O 0.3350(5) 0.35975(17) 0.44399(18) 0.0655(17) Uani 1 1 d . . . . .
O4 O 0.1848(9) 0.3404(3) 0.3708(4) 0.144(5) Uani 1 1 d . . . . .
O5 O 0.7183(6) 0.36932(18) 0.4414(2) 0.081(2) Uani 1 1 d . . . . .
O6 O 0.4850(5) 0.37569(11) 0.43817(15) 0.0506(14) Uani 1 1 d . . . . .
O7 O 0.6689(5) 0.41636(13) 0.45723(16) 0.0551(15) Uani 1 1 d . . . . .
O8 O 0.5950(5) 0.38139(11) 0.36666(15) 0.0502(14) Uani 1 1 d . . . . .
O9 O 0.4532(6) 0.32538(15) 0.37528(18) 0.0789(15) Uani 1 1 d D . . . .
O10 O 0.3675(6) 0.33734(14) 0.3227(2) 0.0789(15) Uani 1 1 d D . . . .
O11 O 0.2535(6) 0.40981(15) 0.3680(3) 0.088(3) Uani 1 1 d . . . . .
O12 O 0.4074(5) 0.41425(11) 0.36515(18) 0.0529(14) Uani 1 1 d . . . . .
O13 O 0.6162(5) 0.45853(13) 0.37640(19) 0.0608(16) Uani 1 1 d . . . . .
O14A O 0.6779(10) 0.4378(3) 0.3209(4) 0.083(3) Uani 0.62 1 d . U P A 1
O14B O 0.7297(14) 0.4406(5) 0.3458(6) 0.068(5) Uani 0.37 1 d . U P A 2
O15 O 0.4675(6) 0.45247(14) 0.4420(2) 0.0694(19) Uani 1 1 d . . . . .
O16 O 0.3902(4) 0.57643(10) 0.35844(14) 0.0413(11) Uani 1 1 d . . . . .
O17 O 0.3702(6) 0.69226(14) 0.3693(2) 0.076(2) Uani 1 1 d . . . . .
O18 O 0.2073(5) 0.66690(13) 0.19905(17) 0.0627(17) Uani 1 1 d . . . . .
O19 O 0.0200(5) 0.63311(13) 0.00957(16) 0.0569(15) Uani 1 1 d . . . . .
O20 O 0.1336(5) 0.59697(14) 0.00276(16) 0.0621(17) Uani 1 1 d . . . . .
O21 O 0.3195(6) 0.85219(13) 0.39907(18) 0.0642(18) Uani 1 1 d . . . . .
O22 O 0.1697(6) 0.85549(12) 0.3761(2) 0.0680(19) Uani 1 1 d . . . . .
O23 O 0.3580(4) 0.82037(14) 0.48468(18) 0.0549(14) Uani 1 1 d D U . B 2
O24 O 0.3601(7) 0.9209(2) 0.3826(3) 0.096(3) Uani 1 1 d . . . . .
O25 O 0.4874(5) 0.90137(12) 0.41991(16) 0.0517(14) Uani 1 1 d . . . . .
O26 O 0.1499(6) 0.92881(14) 0.3528(2) 0.081(2) Uani 1 1 d . . . . .
O27 O 0.1776(7) 0.95211(15) 0.4106(2) 0.090(3) Uani 1 1 d . . . . .
O28 O 0.0500(6) 1.05747(12) 0.23556(18) 0.070(2) Uani 1 1 d . . . . .
O29 O -0.0468(4) 1.17606(11) 0.33305(14) 0.0437(12) Uani 1 1 d . . . . .
O30 O -0.0985(4) 1.17538(11) 0.14610(15) 0.0459(13) Uani 1 1 d . . . . .
O31 O 0.4242(5) 1.07237(11) 0.14444(16) 0.0503(14) Uani 1 1 d . . . . .
O32 O 0.4312(4) 1.20534(11) 0.21405(17) 0.0498(14) Uani 1 1 d . . . . .
O33 O 0.5801(6) 1.09559(12) 0.32361(17) 0.0638(19) Uani 1 1 d . . . . .
O34 O 0.6432(6) 0.95716(15) 0.4296(2) 0.077(2) Uani 1 1 d . . . . .
O35 O 0.6677(6) 0.92756(15) 0.3782(2) 0.0717(19) Uani 1 1 d . . . . .
O36 O 0.8147(7) 0.9040(3) 0.4529(4) 0.125(4) Uani 1 1 d . . . . .
O37 O 0.6656(6) 0.85381(13) 0.4156(2) 0.0679(19) Uani 1 1 d . . . . .
O38 O 0.5327(5) 0.82771(12) 0.42969(18) 0.0582(16) Uani 1 1 d . . . . .
O39 O 0.8279(5) 0.74263(13) 0.28717(18) 0.0608(17) Uani 1 1 d . . . . .
O40 O 0.8647(4) 0.67345(11) 0.16131(13) 0.0387(11) Uani 1 1 d . . . . .
O41 O 0.6522(5) 0.61446(14) -0.03657(18) 0.0599(16) Uani 1 1 d . . . . .
O42 O 0.8092(4) 0.60682(11) -0.02880(15) 0.0445(12) Uani 1 1 d . . . . .
O43 O 0.7471(6) 0.60840(13) 0.33851(16) 0.0625(17) Uani 1 1 d . . . . .
O50A O 0.8029(11) 0.3417(4) 0.3594(5) 0.077(4) Uani 0.5 1 d . U P A 2
O50B O 0.7274(18) 0.3360(6) 0.3288(8) 0.129(7) Uani 0.5 1 d . U P A 1
N1 N 0.6463(8) 0.2895(3) 0.5180(3) 0.106(4) Uani 1 1 d D U . . .
N2 N 0.4293(7) 0.5026(2) 0.4505(3) 0.093(3) Uani 1 1 d D U . C 1
N3 N 0.2598(5) 0.55257(13) 0.3274(2) 0.0511(17) Uani 1 1 d . . . . .
H3 H 0.205047 0.555892 0.313155 0.061 Uiso 1 1 calc R . . . .
N4 N 0.1869(5) 0.61546(14) 0.19104(18) 0.0443(15) Uani 1 1 d . . . . .
H4 H 0.189310 0.597483 0.203310 0.053 Uiso 1 1 calc R . . . .
N5 N 0.2428(5) 0.71490(13) 0.33383(19) 0.0449(15) Uani 1 1 d . . . . .
H5 H 0.194849 0.710699 0.316026 0.054 Uiso 1 1 calc R . . . .
N6 N 0.3796(8) 0.7900(3) 0.5399(4) 0.104(2) Uani 1 1 d D U . B 2
N7 N 0.0612(5) 1.06906(13) 0.30150(18) 0.0429(14) Uani 1 1 d . . . . .
H7 H 0.058390 1.084351 0.318658 0.051 Uiso 1 1 calc R . . . .
N8 N -0.0230(5) 1.13119(13) 0.12860(17) 0.0406(14) Uani 1 1 d . . . . .
H8 H 0.008799 1.114934 0.138236 0.049 Uiso 1 1 calc R . . . .
N9 N -0.0449(6) 1.21491(14) 0.2883(2) 0.0504(17) Uani 1 1 d . . . . .
H9 H -0.020305 1.220495 0.266029 0.060 Uiso 1 1 calc R . . . .
N10 N 0.4999(5) 1.20085(13) 0.27718(18) 0.0392(13) Uani 1 1 d . . . . .
H10 H 0.531791 1.188401 0.294180 0.047 Uiso 1 1 calc R . . . .
N11 N 0.4304(6) 1.11980(14) 0.11568(18) 0.0499(17) Uani 1 1 d . . . . .
H11 H 0.456831 1.138148 0.119080 0.060 Uiso 1 1 calc R . . . .
N12 N 0.5655(5) 1.05309(13) 0.28483(19) 0.0445(15) Uani 1 1 d . . . . .
H12 H 0.551707 1.046885 0.260055 0.053 Uiso 1 1 calc R . . . .
N13 N 0.7242(5) 0.72358(14) 0.33008(18) 0.0459(16) Uani 1 1 d . . . . .
H13 H 0.697382 0.706281 0.337347 0.055 Uiso 1 1 calc R . . . .
N14 N 0.7176(6) 0.58030(14) 0.2814(2) 0.0488(16) Uani 1 1 d . . . . .
H14 H 0.712296 0.581343 0.255078 0.059 Uiso 1 1 calc R . . . .
N15 N 0.7233(5) 0.64818(15) 0.14833(18) 0.0480(16) Uani 1 1 d . . . . .
H15 H 0.670744 0.642381 0.159191 0.058 Uiso 1 1 calc R . . . .
C1 C 0.5537(9) 0.2847(4) 0.5340(5) 0.123(5) Uani 1 1 d D U . . .
H1A H 0.541111 0.301546 0.552327 0.184 Uiso 1 1 calc GR . . . .
H1B H 0.554382 0.265000 0.548401 0.184 Uiso 1 1 calc GR . . . .
H1C H 0.503189 0.284245 0.511974 0.184 Uiso 1 1 calc GR . . . .
C1A C 0.7800(13) 0.3144(4) 0.3654(5) 0.046(4) Uani 0.5 1 d . U P A 2
C2 C 0.7341(11) 0.2821(5) 0.5421(6) 0.165(8) Uani 1 1 d D U . . .
H2A H 0.787618 0.280776 0.524825 0.247 Uiso 1 1 calc GR . . . .
H2B H 0.726584 0.262169 0.555401 0.247 Uiso 1 1 calc GR . . . .
H2C H 0.747578 0.298185 0.562213 0.247 Uiso 1 1 calc GR . . . .
C3 C 0.6494(7) 0.3029(3) 0.4821(3) 0.091(4) Uani 1 1 d D U . . .
H3A H 0.710856 0.306637 0.472697 0.109 Uiso 1 1 calc R . . . .
C4 C 0.4235(9) 0.3192(2) 0.3407(2) 0.0789(15) Uani 1 1 d D . . . .
C5 C 0.3262(8) 0.42643(18) 0.3640(3) 0.057(2) Uani 1 1 d . . . . .
C6 C 0.3124(7) 0.45996(17) 0.3558(3) 0.057(2) Uani 1 1 d . . . . .
C7 C 0.2206(8) 0.4728(2) 0.3586(4) 0.083(4) Uani 1 1 d . . . . .
H7A H 0.169060 0.460263 0.366057 0.100 Uiso 1 1 calc R . . . .
C8 C 0.2057(8) 0.50366(19) 0.3504(4) 0.076(3) Uani 1 1 d . . . . .
H8A H 0.144075 0.512607 0.352501 0.091 Uiso 1 1 calc R . . . .
C9 C 0.2813(6) 0.52154(17) 0.3392(2) 0.0480(19) Uani 1 1 d . . . . .
C10 C 0.3708(6) 0.50933(16) 0.3370(2) 0.0442(17) Uani 1 1 d . . . . .
H10A H 0.422314 0.521878 0.329501 0.053 Uiso 1 1 calc R . . . .
C11 C 0.3855(7) 0.47851(16) 0.3458(2) 0.0480(19) Uani 1 1 d . . . . .
H11A H 0.448145 0.470042 0.344824 0.058 Uiso 1 1 calc R . . . .
C12 C 0.3166(6) 0.57733(15) 0.3364(2) 0.0378(16) Uani 1 1 d . . . . .
C13 C 0.2848(5) 0.60703(15) 0.3163(2) 0.0375(15) Uani 1 1 d . . . . .
C14 C 0.2533(6) 0.60780(15) 0.2762(2) 0.0383(15) Uani 1 1 d . . . . .
H14A H 0.240938 0.589116 0.261874 0.046 Uiso 1 1 calc R . . . .
C15 C 0.2396(5) 0.63653(15) 0.2567(2) 0.0355(14) Uani 1 1 d . . . . .
C16 C 0.2566(6) 0.66319(15) 0.2789(2) 0.0394(16) Uani 1 1 d . . . . .
H16 H 0.250054 0.682638 0.265912 0.047 Uiso 1 1 calc R . . . .
C17 C 0.2830(6) 0.66238(15) 0.3198(2) 0.0388(16) Uani 1 1 d . . . . .
C18 C 0.2977(5) 0.63415(15) 0.33826(19) 0.0357(15) Uani 1 1 d . . . . .
H18 H 0.316801 0.633218 0.366051 0.043 Uiso 1 1 calc R . . . .
C19 C 0.3039(6) 0.69100(16) 0.3436(2) 0.0470(18) Uani 1 1 d . . . . .
C20 C 0.2114(6) 0.64084(16) 0.2133(2) 0.0419(17) Uani 1 1 d . . . . .
C21 C 0.1579(6) 0.61561(17) 0.1495(2) 0.0424(16) Uani 1 1 d . . . . .
C22 C 0.1889(6) 0.59130(18) 0.1264(2) 0.0444(17) Uani 1 1 d . . . . .
H22 H 0.227097 0.575198 0.138555 0.053 Uiso 1 1 calc R . . . .
C23 C 0.1633(7) 0.59086(18) 0.0856(2) 0.0498(19) Uani 1 1 d . . . . .
H23 H 0.183961 0.574277 0.069860 0.060 Uiso 1 1 calc R . . . .
C24 C 0.1081(6) 0.61426(18) 0.0676(2) 0.0475(18) Uani 1 1 d . . . . .
C25 C 0.0753(7) 0.63763(18) 0.0909(2) 0.0486(19) Uani 1 1 d . . . . .
H25 H 0.034706 0.653159 0.078756 0.058 Uiso 1 1 calc R . . . .
C26 C 0.1005(7) 0.63890(18) 0.1319(2) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.078796 0.655391 0.147597 0.062 Uiso 1 1 calc R . . . .
C27 C 0.0866(7) 0.61476(18) 0.0226(2) 0.0483(19) Uani 1 1 d . . . . .
C28 C 0.2461(6) 0.74514(16) 0.3483(2) 0.0432(17) Uani 1 1 d . . . . .
C29 C 0.1645(7) 0.76319(18) 0.3407(3) 0.057(2) Uani 1 1 d . . . . .
H29 H 0.108610 0.754343 0.327244 0.068 Uiso 1 1 calc R . . . .
C30 C 0.1631(7) 0.79367(18) 0.3522(3) 0.059(2) Uani 1 1 d . . . . .
H30 H 0.106597 0.805684 0.346798 0.071 Uiso 1 1 calc R . . . .
C31 C 0.2453(7) 0.80689(16) 0.3718(2) 0.049(2) Uani 1 1 d . . . . .
C32 C 0.3264(7) 0.78862(17) 0.3797(2) 0.0487(19) Uani 1 1 d . . . . .
H32 H 0.381751 0.797305 0.393744 0.058 Uiso 1 1 calc R . . . .
C33 C 0.3284(7) 0.75836(17) 0.3679(2) 0.0477(19) Uani 1 1 d . . . . .
H33 H 0.385280 0.746452 0.372859 0.057 Uiso 1 1 calc R . . . .
C34 C 0.2438(8) 0.84003(17) 0.3835(2) 0.052(2) Uani 1 1 d . . . . .
C35 C 0.1520(8) 0.9522(2) 0.3735(3) 0.063(2) Uani 1 1 d . . . . .
C36 C 0.1251(7) 0.98266(18) 0.3547(3) 0.056(2) Uani 1 1 d . . . . .
C37 C 0.1022(8) 0.98458(19) 0.3139(3) 0.064(3) Uani 1 1 d . . . . .
H37 H 0.100089 0.966228 0.298340 0.077 Uiso 1 1 calc R . . . .
C38 C 0.0820(8) 1.01282(18) 0.2950(3) 0.063(3) Uani 1 1 d . . . . .
H38 H 0.067538 1.013641 0.266849 0.075 Uiso 1 1 calc R . . . .
C39 C 0.0833(6) 1.03970(16) 0.3176(2) 0.0437(17) Uani 1 1 d . . . . .
C40 C 0.1051(6) 1.03762(17) 0.3586(2) 0.0469(18) Uani 1 1 d . . . . .
H40 H 0.106063 1.055857 0.374389 0.056 Uiso 1 1 calc R . . . .
C41 C 0.1254(7) 1.00971(19) 0.3769(3) 0.054(2) Uani 1 1 d . . . . .
H41 H 0.139731 1.008927 0.405036 0.065 Uiso 1 1 calc R . . . .
C42 C 0.0438(6) 1.07619(15) 0.2625(2) 0.0406(17) Uani 1 1 d . . . . .
C43 C 0.0181(6) 1.10898(15) 0.2529(2) 0.0379(15) Uani 1 1 d . . . . .
C44 C -0.0014(5) 1.11517(15) 0.2114(2) 0.0376(15) Uani 1 1 d . . . . .
H44 H 0.001264 1.098983 0.192439 0.045 Uiso 1 1 calc R . . . .
C45 C -0.0242(5) 1.14478(14) 0.19893(19) 0.0347(14) Uani 1 1 d . . . . .
C46 C -0.0299(6) 1.16845(15) 0.2266(2) 0.0384(16) Uani 1 1 d . . . . .
H46 H -0.044249 1.188876 0.217657 0.046 Uiso 1 1 calc R . . . .
C47 C -0.0147(5) 1.16231(15) 0.2670(2) 0.0368(15) Uani 1 1 d . . . . .
C48 C 0.0094(6) 1.13254(15) 0.2804(2) 0.0380(15) Uani 1 1 d . . . . .
H48 H 0.019804 1.128466 0.308249 0.046 Uiso 1 1 calc R . . . .
C49 C -0.0346(6) 1.18521(15) 0.2988(2) 0.0382(15) Uani 1 1 d . . . . .
C50 C -0.0911(8) 1.23832(18) 0.3092(3) 0.062(3) Uani 1 1 d . . . . .
C51 C -0.1428(8) 1.23462(19) 0.3402(3) 0.064(3) Uani 1 1 d . . . . .
H51 H -0.146917 1.214602 0.351523 0.077 Uiso 1 1 calc R . . . .
C52 C -0.1916(7) 1.25886(19) 0.3570(3) 0.056(2) Uani 1 1 d . . . . .
H52 H -0.228661 1.254910 0.379015 0.068 Uiso 1 1 calc R . . . .
C53 C -0.1875(11) 1.2862(4) 0.3432(5) 0.104(4) Uani 1 1 d . U . . .
C54A C -0.0974(14) 1.2939(5) 0.3241(6) 0.062(5) Uani 0.5 1 d . U P D 1
H54A H -0.071707 1.314198 0.324018 0.074 Uiso 0.5 1 calc R . P D 1
C54B C -0.179(2) 1.2871(7) 0.2978(9) 0.092(7) Uani 0.5 1 d . U P D 2
H54B H -0.205536 1.303408 0.281581 0.111 Uiso 0.5 1 calc R . P D 2
C55A C -0.0543(13) 1.2692(4) 0.3064(5) 0.054(4) Uani 0.5 1 d . U P D 1
H55A H 0.000914 1.272743 0.292146 0.065 Uiso 0.5 1 calc R . P D 1
C55B C -0.1304(15) 1.2631(5) 0.2819(7) 0.068(5) Uani 0.5 1 d . U P D 2
H55B H -0.122089 1.262351 0.254064 0.081 Uiso 0.5 1 calc R . P D 2
C56 C -0.0510(6) 1.15188(15) 0.1556(2) 0.0379(15) Uani 1 1 d . . . . .
C57 C -0.0395(6) 1.13295(16) 0.0862(2) 0.0421(17) Uani 1 1 d . . . . .
C58 C 0.0245(6) 1.11808(16) 0.0637(2) 0.0420(16) Uani 1 1 d . . . . .
H58 H 0.078525 1.107678 0.076419 0.050 Uiso 1 1 calc R . . . .
C59 C 0.0099(7) 1.11831(17) 0.0220(2) 0.0486(19) Uani 1 1 d . . . . .
H59 H 0.054375 1.108096 0.006449 0.058 Uiso 1 1 calc R . . . .
C60 C -0.0669(7) 1.13296(18) 0.0036(2) 0.0479(18) Uani 1 1 d . . . . .
C61 C -0.1309(8) 1.1481(3) 0.0264(3) 0.072(3) Uani 1 1 d . . . . .
H61 H -0.184575 1.158604 0.013447 0.086 Uiso 1 1 calc R . . . .
C62 C -0.1178(8) 1.1483(3) 0.0681(3) 0.072(3) Uani 1 1 d . . . . .
H62 H -0.161739 1.158741 0.083644 0.086 Uiso 1 1 calc R . . . .
C63 C -0.0844(8) 1.13261(17) -0.0410(2) 0.053(2) Uani 1 1 d . . . . .
C64 C 0.4425(12) 0.9177(3) 0.3922(4) 0.096(5) Uani 1 1 d . . . . .
H64 H 0.483729 0.929362 0.376638 0.116 Uiso 1 1 calc R . . . .
C65 C 0.4094(9) 0.8070(3) 0.5106(3) 0.095(3) Uani 1 1 d D U . B 2
H65 H 0.476945 0.808994 0.509479 0.114 Uiso 1 1 calc R . . B 2
C66 C 0.4442(11) 0.7746(4) 0.5695(5) 0.123(4) Uani 1 1 d D U . B 2
H66A H 0.437044 0.783639 0.595898 0.185 Uiso 1 1 calc GR . . B 2
H66B H 0.510689 0.777214 0.562555 0.185 Uiso 1 1 calc GR . . B 2
H66C H 0.428497 0.752571 0.570034 0.185 Uiso 1 1 calc GR . . B 2
C67 C 0.2784(8) 0.7894(4) 0.5468(5) 0.124(4) Uani 1 1 d D U . B 2
H67A H 0.268779 0.776172 0.569929 0.186 Uiso 1 1 calc GR . . B 2
H67B H 0.241513 0.781142 0.523127 0.186 Uiso 1 1 calc GR . . B 2
H67C H 0.256442 0.810358 0.552163 0.186 Uiso 1 1 calc GR . . B 2
C68 C 0.4912(8) 0.4799(2) 0.4433(4) 0.077(3) Uani 1 1 d D U . . .
C69 C 0.4625(13) 0.5343(3) 0.4499(6) 0.132(6) Uani 1 1 d D U . C 1
H69A H 0.424177 0.545803 0.429168 0.198 Uiso 1 1 calc GR . . C 1
H69B H 0.530324 0.534723 0.444232 0.198 Uiso 1 1 calc GR . . C 1
H69C H 0.455340 0.543833 0.476048 0.198 Uiso 1 1 calc GR . . C 1
C70 C 0.3310(9) 0.4955(5) 0.4584(7) 0.163(8) Uani 1 1 d D U . C 1
H70A H 0.314943 0.506265 0.482714 0.245 Uiso 1 1 calc GR . . C 1
H70B H 0.324210 0.473209 0.462043 0.245 Uiso 1 1 calc GR . . C 1
H70C H 0.287436 0.502336 0.435761 0.245 Uiso 1 1 calc GR . . C 1
C71 C 0.6614(10) 0.4609(2) 0.3468(5) 0.096(5) Uani 1 1 d . . . . .
C72 C 0.6729(9) 0.4926(2) 0.3295(3) 0.074(3) Uani 1 1 d . . . . .
C73 C 0.7054(11) 0.4966(2) 0.2915(4) 0.098(5) Uani 1 1 d . . . . .
H73 H 0.717144 0.478960 0.275702 0.118 Uiso 1 1 calc R . . . .
C74 C 0.7205(10) 0.5256(2) 0.2766(4) 0.084(4) Uani 1 1 d . . . . .
H74 H 0.743529 0.528038 0.250888 0.101 Uiso 1 1 calc R . . . .
C75 C 0.7021(7) 0.55106(18) 0.2993(3) 0.056(2) Uani 1 1 d . . . . .
C76 C 0.6639(8) 0.54766(19) 0.3357(3) 0.061(2) Uani 1 1 d . . . . .
H76 H 0.648057 0.565318 0.350619 0.074 Uiso 1 1 calc R . . . .
C77 C 0.6488(8) 0.51832(19) 0.3503(3) 0.062(2) Uani 1 1 d . . . . .
H77 H 0.621370 0.515978 0.375211 0.075 Uiso 1 1 calc R . . . .
C78 C 0.7399(7) 0.60674(17) 0.3020(2) 0.0463(18) Uani 1 1 d . . . . .
C79 C 0.7525(6) 0.63525(15) 0.2772(2) 0.0414(16) Uani 1 1 d . . . . .
C80 C 0.7542(6) 0.63547(16) 0.2354(2) 0.0401(16) Uani 1 1 d . . . . .
H80 H 0.742997 0.616972 0.220554 0.048 Uiso 1 1 calc R . . . .
C81 C 0.7723(5) 0.66291(15) 0.21591(19) 0.0354(14) Uani 1 1 d . . . . .
C82 C 0.7837(5) 0.69052(15) 0.2371(2) 0.0370(15) Uani 1 1 d . . . . .
H82 H 0.796545 0.709124 0.223481 0.044 Uiso 1 1 calc R . . . .
C83 C 0.7761(6) 0.69076(16) 0.2783(2) 0.0376(15) Uani 1 1 d . . . . .
C84 C 0.7643(5) 0.66299(16) 0.2981(2) 0.0389(15) Uani 1 1 d . . . . .
H84 H 0.764327 0.662896 0.326450 0.047 Uiso 1 1 calc R . . . .
C85 C 0.7906(5) 0.66241(14) 0.17277(19) 0.0347(14) Uani 1 1 d . . . . .
C86 C 0.7274(6) 0.64145(17) 0.1071(2) 0.0437(18) Uani 1 1 d . . . . .
C87 C 0.8122(7) 0.63043(17) 0.0933(2) 0.0456(18) Uani 1 1 d . . . . .
H87 H 0.868822 0.628640 0.110808 0.055 Uiso 1 1 calc R . . . .
C88 C 0.8122(6) 0.62201(18) 0.0531(2) 0.0465(18) Uani 1 1 d . . . . .
H88 H 0.869946 0.614804 0.043016 0.056 Uiso 1 1 calc R . . . .
C89 C 0.7292(6) 0.62401(17) 0.0276(2) 0.0446(18) Uani 1 1 d . . . . .
C90 C 0.6468(8) 0.6351(2) 0.0424(3) 0.061(2) Uani 1 1 d . . . . .
H90 H 0.589705 0.636681 0.025149 0.074 Uiso 1 1 calc R . . . .
C91 C 0.6454(7) 0.6440(2) 0.0823(3) 0.060(2) Uani 1 1 d . . . . .
H91 H 0.588122 0.651862 0.092140 0.072 Uiso 1 1 calc R . . . .
C92 C 0.7301(7) 0.61492(16) -0.0152(2) 0.049(2) Uani 1 1 d . . . . .
C93 C 0.7799(6) 0.72143(16) 0.2991(2) 0.0421(17) Uani 1 1 d . . . . .
C94 C 0.7034(6) 0.75009(16) 0.3523(2) 0.0440(18) Uani 1 1 d . . . . .
C95 C 0.7539(7) 0.77756(19) 0.3506(3) 0.058(2) Uani 1 1 d . . . . .
H95 H 0.807657 0.778980 0.334894 0.069 Uiso 1 1 calc R . . . .
C96 C 0.7252(8) 0.80302(19) 0.3719(3) 0.061(2) Uani 1 1 d . . . . .
H96 H 0.760955 0.821637 0.370983 0.073 Uiso 1 1 calc R . . . .
C97 C 0.6470(6) 0.80217(17) 0.3944(2) 0.0465(18) Uani 1 1 d . . . . .
C98 C 0.5987(7) 0.77418(18) 0.3961(2) 0.053(2) Uani 1 1 d . . . . .
H98 H 0.545221 0.772819 0.411908 0.064 Uiso 1 1 calc R . . . .
C99 C 0.6257(6) 0.74826(17) 0.3757(2) 0.0461(18) Uani 1 1 d . . . . .
H99 H 0.591561 0.729415 0.377725 0.055 Uiso 1 1 calc R . . . .
C100 C 0.6124(7) 0.83017(17) 0.4151(2) 0.052(2) Uani 1 1 d . . . . .
C101 C 0.6503(8) 0.9534(2) 0.3927(3) 0.065(3) Uani 1 1 d . . . . .
C102 C 0.6320(7) 0.98054(19) 0.3652(3) 0.058(2) Uani 1 1 d . . . . .
C103 C 0.6284(8) 0.97621(19) 0.3245(3) 0.060(2) Uani 1 1 d . . . . .
H103 H 0.640577 0.956271 0.314159 0.072 Uiso 1 1 calc R . . . .
C104 C 0.6077(8) 1.00018(18) 0.2984(3) 0.058(2) Uani 1 1 d . . . . .
H104 H 0.604280 0.996720 0.270347 0.070 Uiso 1 1 calc R . . . .
C105 C 0.5914(6) 1.02983(17) 0.3134(2) 0.0465(18) Uani 1 1 d . . . . .
C106 C 0.5978(8) 1.0349(2) 0.3538(2) 0.058(2) Uani 1 1 d . . . . .
H106 H 0.589251 1.054986 0.364166 0.069 Uiso 1 1 calc R . . . .
C107 C 0.6172(8) 1.0097(2) 0.3796(3) 0.061(2) Uani 1 1 d . . . . .
H107 H 0.620044 1.012878 0.407696 0.073 Uiso 1 1 calc R . . . .
C108 C 0.5597(6) 1.08370(16) 0.2916(2) 0.0412(17) Uani 1 1 d . . . . .
C109 C 0.5255(5) 1.10357(14) 0.2567(2) 0.0356(15) Uani 1 1 d . . . . .
C110 C 0.5040(6) 1.09301(15) 0.2173(2) 0.0406(16) Uani 1 1 d . . . . .
H110 H 0.508556 1.071621 0.211419 0.049 Uiso 1 1 calc R . . . .
C111 C 0.4765(6) 1.11348(15) 0.1872(2) 0.0375(15) Uani 1 1 d . . . . .
C112 C 0.4693(6) 1.14491(16) 0.1948(2) 0.0394(16) Uani 1 1 d . . . . .
H112 H 0.451792 1.158941 0.173681 0.047 Uiso 1 1 calc R . . . .
C113 C 0.4884(5) 1.15552(14) 0.2340(2) 0.0375(15) Uani 1 1 d . . . . .
C114 C 0.5151(5) 1.13485(15) 0.2643(2) 0.0374(15) Uani 1 1 d . . . . .
H114 H 0.526627 1.142237 0.290898 0.045 Uiso 1 1 calc R . . . .
C115 C 0.4713(6) 1.18949(15) 0.2410(2) 0.0393(16) Uani 1 1 d . . . . .
C116 C 0.4827(9) 1.2313(2) 0.2902(3) 0.0767(16) Uani 1 1 d . . . . .
C117 C 0.5328(10) 1.2418(2) 0.3228(3) 0.082(4) Uani 1 1 d . . . . .
H117 H 0.581382 1.229001 0.335558 0.099 Uiso 1 1 calc R . . . .
C118 C 0.5169(10) 1.2706(2) 0.3389(3) 0.083(4) Uani 1 1 d . . . . .
H118 H 0.554626 1.277191 0.362106 0.099 Uiso 1 1 calc R . . . .
C119 C 0.4491(9) 1.2893(2) 0.3221(3) 0.0767(16) Uani 1 1 d . . . . .
C120 C 0.3982(9) 1.2794(2) 0.2876(3) 0.0767(16) Uani 1 1 d . . . . .
H120 H 0.353338 1.292776 0.273690 0.092 Uiso 1 1 calc R . . . .
C121 C 0.4120(9) 1.2503(2) 0.2734(3) 0.0767(16) Uani 1 1 d . . . . .
H121 H 0.371554 1.243009 0.251257 0.092 Uiso 1 1 calc R . . . .
C122 C 0.4427(6) 1.09984(16) 0.1473(2) 0.0420(16) Uani 1 1 d . . . . .
C123 C 0.3797(7) 1.11421(18) 0.0780(2) 0.052(2) Uani 1 1 d . . . . .
C124 C 0.3230(8) 1.08902(19) 0.0695(3) 0.058(2) Uani 1 1 d . . . . .
H124 H 0.318677 1.073098 0.088742 0.069 Uiso 1 1 calc R . . . .
C125 C 0.2711(7) 1.08680(19) 0.0321(3) 0.056(2) Uani 1 1 d . . . . .
H125 H 0.231315 1.069306 0.026422 0.068 Uiso 1 1 calc R . . . .
C126 C 0.2764(7) 1.10925(19) 0.0037(2) 0.0501(19) Uani 1 1 d . . . . .
C127 C 0.3357(10) 1.1342(3) 0.0120(3) 0.086(4) Uani 1 1 d . . . . .
H127 H 0.342034 1.149561 -0.007751 0.103 Uiso 1 1 calc R . . . .
C128 C 0.3865(11) 1.1370(3) 0.0492(4) 0.098(5) Uani 1 1 d . . . . .
H128 H 0.426001 1.154563 0.054977 0.117 Uiso 1 1 calc R . . . .
C129 C 0.2160(7) 1.1073(2) -0.0346(2) 0.053(2) Uani 1 1 d . . . . .
C151 C 0.7338(18) 0.3116(5) 0.3531(7) 0.069(5) Uani 0.5 1 d . U P A 1
O44 O 0.837(2) 0.5334(6) 0.4490(11) 0.127(9) Uani 0.33 1 d D U P . .
C148 C 0.864(2) 0.5845(7) 0.4260(11) 0.086(10) Uani 0.33 1 d D U P . .
H14B H 0.838584 0.587822 0.398317 0.128 Uiso 0.33 1 calc GR . P . .
H14C H 0.931126 0.577547 0.426385 0.128 Uiso 0.33 1 calc GR . P . .
H14D H 0.861220 0.603818 0.441033 0.128 Uiso 0.33 1 calc GR . P . .
C149 C 0.8038(19) 0.5597(6) 0.4454(15) 0.122(9) Uani 0.33 1 d D U P . .
C150 C 0.702(2) 0.5730(8) 0.4484(17) 0.127(17) Uani 0.33 1 d D U P . .
H15A H 0.695998 0.580457 0.475683 0.191 Uiso 0.33 1 calc GR . P . .
H15B H 0.654328 0.556877 0.441911 0.191 Uiso 0.33 1 calc GR . P . .
H15C H 0.691886 0.590180 0.429539 0.191 Uiso 0.33 1 calc GR . P . .
O45 O 0.6278(14) 0.7698(6) 0.5087(8) 0.137(8) Uani 0.5 1 d D U P . .
C145 C 0.730(2) 0.8138(4) 0.5071(9) 0.100(8) Uani 0.5 1 d D U P . .
H14E H 0.672684 0.825052 0.513637 0.150 Uiso 0.5 1 calc GR . P . .
H14F H 0.756347 0.823153 0.483660 0.150 Uiso 0.5 1 calc GR . P . .
H14G H 0.778762 0.814738 0.529917 0.150 Uiso 0.5 1 calc GR . P . .
C146 C 0.7042(14) 0.7798(4) 0.4980(7) 0.080(6) Uani 0.5 1 d D U P . .
C147 C 0.781(2) 0.7614(7) 0.4775(10) 0.123(11) Uani 0.5 1 d D U P . .
H14H H 0.760734 0.739759 0.474857 0.184 Uiso 0.5 1 calc GR . P . .
H14I H 0.842338 0.762636 0.493598 0.184 Uiso 0.5 1 calc GR . P . .
H14J H 0.788005 0.770058 0.450877 0.184 Uiso 0.5 1 calc GR . P . .
O46 O 0.6837(6) 0.56846(18) 0.1968(2) 0.0773(19) Uani 1 1 d D U . . .
N16 N 0.6484(10) 0.5460(2) 0.1368(4) 0.116(3) Uani 1 1 d D U . . .
C136 C 0.6405(13) 0.5158(3) 0.1549(5) 0.127(4) Uani 1 1 d D U . . .
H13A H 0.578761 0.506420 0.145645 0.190 Uiso 1 1 calc GR . . . .
H13B H 0.644499 0.517881 0.184039 0.190 Uiso 1 1 calc GR . . . .
H13C H 0.693098 0.502569 0.147134 0.190 Uiso 1 1 calc GR . . . .
C137 C 0.6442(15) 0.5564(4) 0.0956(3) 0.145(4) Uani 1 1 d D U . . .
H13D H 0.670504 0.540329 0.078935 0.218 Uiso 1 1 calc GR . . . .
H13E H 0.681971 0.575314 0.093897 0.218 Uiso 1 1 calc GR . . . .
H13F H 0.577146 0.560455 0.086070 0.218 Uiso 1 1 calc GR . . . .
C138 C 0.6675(12) 0.5705(3) 0.1603(2) 0.112(3) Uani 1 1 d D U . . .
H138 H 0.668579 0.590368 0.148327 0.134 Uiso 1 1 calc R . . . .
O47 O 0.5281(6) 1.0173(2) 0.2083(2) 0.060(2) Uani 0.75 1 d D U P . .
N18 N 0.5594(16) 0.9836(3) 0.1605(5) 0.142(5) Uani 0.75 1 d D U P . .
C130 C 0.587(2) 0.9813(5) 0.1199(5) 0.151(6) Uani 0.75 1 d D U P . .
H13G H 0.637992 0.965746 0.118649 0.227 Uiso 0.75 1 calc GR . P . .
H13H H 0.611628 1.001384 0.111552 0.227 Uiso 0.75 1 calc GR . P . .
H13I H 0.531553 0.975397 0.102015 0.227 Uiso 0.75 1 calc GR . P . .
C131 C 0.5432(19) 0.9584(5) 0.1876(7) 0.140(6) Uani 0.75 1 d D U P . .
H13J H 0.547974 0.938676 0.173506 0.211 Uiso 0.75 1 calc GR . P . .
H13K H 0.479033 0.960327 0.197321 0.211 Uiso 0.75 1 calc GR . P . .
H13L H 0.591796 0.959034 0.210362 0.211 Uiso 0.75 1 calc GR . P . .
C132 C 0.5552(12) 1.0124(4) 0.1749(3) 0.091(5) Uani 0.75 1 d D U P . .
H132 H 0.573399 1.029202 0.159011 0.110 Uiso 0.75 1 calc R . P . .
O48 O 0.3172(5) 1.05191(15) 0.2838(2) 0.0648(16) Uani 1 1 d D U . . .
N17 N 0.3405(7) 1.00092(19) 0.2949(3) 0.076(2) Uani 1 1 d D U . . .
C133 C 0.3165(16) 0.9933(5) 0.2533(3) 0.159(8) Uani 1 1 d D U . . .
H13M H 0.268383 1.007908 0.241718 0.238 Uiso 1 1 calc GR . . . .
H13N H 0.290503 0.972299 0.251259 0.238 Uiso 1 1 calc GR . . . .
H13O H 0.374530 0.994562 0.238594 0.238 Uiso 1 1 calc GR . . . .
C134 C 0.3692(15) 0.9775(4) 0.3244(5) 0.150(7) Uani 1 1 d D U . . .
H13P H 0.436397 0.971765 0.321820 0.225 Uiso 1 1 calc GR . . . .
H13Q H 0.328169 0.959258 0.319889 0.225 Uiso 1 1 calc GR . . . .
H13R H 0.362329 0.985639 0.351255 0.225 Uiso 1 1 calc GR . . . .
C135 C 0.3393(10) 1.03045(17) 0.3067(3) 0.097(4) Uani 1 1 d D U . . .
H135 H 0.356372 1.035040 0.334000 0.116 Uiso 1 1 calc R . . . .
O49 O 0.4360(5) 0.61007(16) 0.1264(2) 0.0676(17) Uani 1 1 d D U . E 1
C139 C 0.3914(12) 0.6187(4) 0.0553(3) 0.110(5) Uani 1 1 d D U . F 1
H13S H 0.447469 0.606271 0.049471 0.166 Uiso 1 1 calc GR . . F 1
H13T H 0.390306 0.637718 0.039505 0.166 Uiso 1 1 calc GR . . F 1
H13U H 0.332563 0.606848 0.048336 0.166 Uiso 1 1 calc GR . . F 1
C140 C 0.3977(9) 0.6267(2) 0.1001(3) 0.089(3) Uani 1 1 d D U . . .
C141 C 0.3475(14) 0.6576(3) 0.1079(6) 0.143(7) Uani 1 1 d D U . G 1
H14K H 0.312307 0.655713 0.132004 0.214 Uiso 1 1 calc GR . . G 1
H14L H 0.302530 0.662652 0.084987 0.214 Uiso 1 1 calc GR . . G 1
H14M H 0.395881 0.673919 0.111824 0.214 Uiso 1 1 calc GR . . G 1
O50 O 0.0191(9) 0.6862(3) 0.3857(4) 0.131(3) Uani 1 1 d D U . . .
C142 C -0.1401(11) 0.6867(5) 0.4169(6) 0.141(4) Uani 1 1 d D U . H 2
H14N H -0.158805 0.666884 0.404526 0.212 Uiso 1 1 calc GR . . H 2
H14O H -0.193258 0.701420 0.412557 0.212 Uiso 1 1 calc GR . . H 2
H14P H -0.125128 0.683747 0.445717 0.212 Uiso 1 1 calc GR . . H 2
C143 C -0.0510(10) 0.6993(3) 0.3981(5) 0.129(3) Uani 1 1 d D U . . .
C144 C -0.0293(14) 0.7340(3) 0.4038(6) 0.139(4) Uani 1 1 d D U . . .
H14Q H 0.040190 0.736938 0.409166 0.208 Uiso 1 1 calc GR . . . .
H14R H -0.062612 0.741803 0.426359 0.208 Uiso 1 1 calc GR . . . .
H14S H -0.051540 0.745171 0.379412 0.208 Uiso 1 1 calc GR . . . .


_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 O20 2.213(5) 4_676 ?
Cd1 O25 2.323(7) . ?
Cd1 O34 2.425(6) . ?
Cd1 O35 2.319(6) . ?
Cd1 O36 2.292(10) . ?
Cd1 O37 2.213(5) . ?
Cd1 C101 2.704(9) . ?
Cd2 O19 2.227(6) 4_676 ?
Cd2 O21 2.291(6) . ?
Cd2 O23 2.290(6) . ?
Cd2 O25 2.284(5) . ?
Cd2 O38 2.214(6) . ?
Cd2 O42 2.305(5) 4_576 ?
Cd3 O21 2.493(6) . ?
Cd3 O22 2.287(6) . ?
Cd3 O24 2.271(9) . ?
Cd3 O26 2.324(6) . ?
Cd3 O27 2.340(6) . ?
Cd3 O41 2.356(7) 4_576 ?
Cd3 O42 2.443(5) 4_576 ?
Cd3 C34 2.738(7) . ?
Cd3 C35 2.648(9) . ?
Cd3 C92 2.742(8) 4_576 ?
Cd4 Cd6 3.4313(6) . ?
Cd4 O6 2.365(5) . ?
Cd4 O7 2.259(6) . ?
Cd4 O8 2.224(5) . ?
Cd4 O12 2.368(6) . ?
Cd4 O13 2.229(5) . ?
Cd4 O15 2.257(6) . ?
Cd5A O8 2.143(6) . ?
Cd5A O14A 2.212(14) . ?
Cd5A O50B 2.26(3) . ?
Cd5B O8 2.344(7) . ?
Cd5B O14B 2.28(2) . ?
Cd5B O50A 2.221(16) . ?
Cd6 O1 2.246(7) . ?
Cd6 O2 2.216(6) . ?
Cd6 O5 2.285(8) . ?
Cd6 O6 2.470(6) . ?
Cd6 O8 2.218(5) . ?
Cd6 O9 2.338(8) . ?
Cd7 O3 2.209(6) . ?
Cd7 O4 2.305(10) . ?
Cd7 O9 2.401(7) . ?
Cd7 O10 2.293(7) . ?
Cd7 O11 2.259(6) . ?
Cd7 O12 2.447(6) . ?
Cd7 C4 2.706(8) . ?
Cd7 C5 2.720(8) . ?
O1 C3 1.230(2) . ?
O2 C1A 1.321(19) . ?
O2 C151 1.18(2) . ?
O3 C63 1.240(12) 4_676 ?
O5 C129 1.294(11) 4_676 ?
O6 C63 1.289(11) 4_676 ?
O7 C129 1.237(10) 4_676 ?
O9 C4 1.230(2) . ?
O10 C4 1.230(2) . ?
O11 C5 1.259(13) . ?
O12 C5 1.248(12) . ?
O13 C71 1.221(13) . ?
O14A C71 1.354(18) . ?
O14B C71 1.30(2) . ?
O15 C68 1.234(13) . ?
O16 C12 1.219(9) . ?
O17 C19 1.215(10) . ?
O18 C20 1.226(9) . ?
O19 C27 1.273(11) . ?
O20 C27 1.240(10) . ?
O21 C34 1.257(11) . ?
O22 C34 1.241(11) . ?
O23 C65 1.229(2) . ?
O24 C64 1.177(16) . ?
O25 C64 1.291(13) . ?
O26 C35 1.229(12) . ?
O27 C35 1.264(12) . ?
O28 C42 1.222(9) . ?
O29 C49 1.239(9) . ?
O30 C56 1.243(8) . ?
O31 C122 1.220(9) . ?
O32 C115 1.234(9) . ?
O33 C108 1.205(9) . ?
O34 C101 1.260(12) . ?
O35 C101 1.249(12) . ?
O37 C100 1.263(11) . ?
O38 C100 1.254(11) . ?
O39 C93 1.221(9) . ?
O40 C85 1.227(9) . ?
O41 C92 1.254(11) . ?
O42 C92 1.274(11) . ?
O43 C78 1.222(9) . ?
O50A C1A 1.24(2) . ?
O50B C151 1.33(3) . ?
N1 C1 1.450(2) . ?
N1 C2 1.451(2) . ?
N1 C3 1.340(2) . ?
N2 C68 1.341(2) . ?
N2 C69 1.450(2) . ?
N2 C70 1.450(2) . ?
N3 C9 1.426(9) . ?
N3 C12 1.353(10) . ?
N4 C20 1.358(9) . ?
N4 C21 1.419(9) . ?
N5 C19 1.364(10) . ?
N5 C28 1.397(9) . ?
N6 C65 1.318(16) . ?
N6 C66 1.450(2) . ?
N6 C67 1.449(2) . ?
N7 C39 1.407(8) . ?
N7 C42 1.347(9) . ?
N8 C56 1.354(9) . ?
N8 C57 1.425(9) . ?
N9 C49 1.338(9) . ?
N9 C50 1.417(10) . ?
N10 C115 1.341(9) . ?
N10 C116 1.415(10) . ?
N11 C122 1.368(9) . ?
N11 C123 1.419(10) . ?
N12 C105 1.418(9) . ?
N12 C108 1.349(9) . ?
N13 C93 1.348(10) . ?
N13 C94 1.411(9) . ?
N14 C75 1.425(10) . ?
N14 C78 1.362(10) . ?
N15 C85 1.347(9) . ?
N15 C86 1.418(9) . ?
C1A C53 1.52(2) 1_645 ?
C4 C119 1.494(11) 1_545 ?
C5 C6 1.488(10) . ?
C6 C7 1.406(15) . ?
C6 C11 1.362(13) . ?
C7 C8 1.377(12) . ?
C8 C9 1.385(14) . ?
C9 C10 1.362(12) . ?
C10 C11 1.379(10) . ?
C12 C13 1.503(9) . ?
C13 C14 1.382(10) . ?
C13 C18 1.391(9) . ?
C14 C15 1.413(9) . ?
C15 C16 1.386(9) . ?
C15 C20 1.487(9) . ?
C16 C17 1.390(10) . ?
C17 C18 1.379(9) . ?
C17 C19 1.491(9) . ?
C21 C22 1.395(10) . ?
C21 C26 1.390(11) . ?
C22 C23 1.387(11) . ?
C23 C24 1.382(12) . ?
C24 C25 1.378(12) . ?
C24 C27 1.516(11) . ?
C25 C26 1.395(11) . ?
C28 C29 1.389(11) . ?
C28 C33 1.399(11) . ?
C29 C30 1.376(11) . ?
C30 C31 1.399(12) . ?
C31 C32 1.389(12) . ?
C31 C34 1.489(10) . ?
C32 C33 1.371(10) . ?
C35 C36 1.497(11) . ?
C36 C37 1.384(13) . ?
C36 C41 1.388(12) . ?
C37 C38 1.396(11) . ?
C38 C39 1.389(11) . ?
C39 C40 1.388(11) . ?
C40 C41 1.375(10) . ?
C42 C43 1.494(9) . ?
C43 C44 1.422(10) . ?
C43 C48 1.386(10) . ?
C44 C45 1.379(9) . ?
C45 C46 1.388(9) . ?
C45 C56 1.502(9) . ?
C46 C47 1.383(10) . ?
C47 C48 1.398(9) . ?
C47 C49 1.498(9) . ?
C50 C51 1.318(13) . ?
C50 C55A 1.44(2) . ?
C50 C55B 1.49(2) . ?
C51 C52 1.394(11) . ?
C52 C53 1.275(18) . ?
C53 C54A 1.49(3) . ?
C53 C54B 1.54(3) . ?
C53 C151 1.61(3) 1_465 ?
C54A C55A 1.38(3) . ?
C54B C55B 1.37(3) . ?
C57 C58 1.374(10) . ?
C57 C62 1.378(12) . ?
C58 C59 1.397(11) . ?
C59 C60 1.352(12) . ?
C60 C61 1.386(13) . ?
C60 C63 1.498(11) . ?
C61 C62 1.397(12) . ?
C71 C72 1.507(12) . ?
C72 C73 1.395(15) . ?
C72 C77 1.370(13) . ?
C73 C74 1.375(13) . ?
C74 C75 1.374(12) . ?
C75 C76 1.378(12) . ?
C76 C77 1.384(11) . ?
C78 C79 1.507(10) . ?
C79 C80 1.402(10) . ?
C79 C84 1.395(10) . ?
C80 C81 1.389(10) . ?
C81 C82 1.393(9) . ?
C81 C85 1.488(9) . ?
C82 C83 1.395(9) . ?
C83 C84 1.390(10) . ?
C83 C93 1.499(9) . ?
C86 C87 1.387(12) . ?
C86 C91 1.365(13) . ?
C87 C88 1.398(10) . ?
C88 C89 1.387(12) . ?
C89 C90 1.373(14) . ?
C89 C92 1.490(10) . ?
C90 C91 1.396(12) . ?
C94 C95 1.387(11) . ?
C94 C99 1.389(11) . ?
C95 C96 1.391(11) . ?
C96 C97 1.372(12) . ?
C97 C98 1.391(11) . ?
C97 C100 1.496(10) . ?
C98 C99 1.382(11) . ?
C101 C102 1.505(12) . ?
C102 C103 1.376(14) . ?
C102 C107 1.372(13) . ?
C103 C104 1.373(12) . ?
C104 C105 1.405(11) . ?
C105 C106 1.366(12) . ?
C106 C107 1.407(12) . ?
C108 C109 1.500(9) . ?
C109 C110 1.409(10) . ?
C109 C114 1.388(9) . ?
C110 C111 1.374(10) . ?
C111 C112 1.390(9) . ?
C111 C122 1.505(9) . ?
C112 C113 1.398(10) . ?
C113 C114 1.384(10) . ?
C113 C115 1.512(9) . ?
C116 C117 1.332(14) . ?
C116 C121 1.370(14) . ?
C117 C118 1.385(13) . ?
C118 C119 1.336(15) . ?
C119 C120 1.377(14) . ?
C120 C121 1.366(12) . ?
C123 C124 1.365(11) . ?
C123 C128 1.389(13) . ?
C124 C125 1.399(12) . ?
C125 C126 1.369(11) . ?
C126 C127 1.375(13) . ?
C126 C129 1.483(12) . ?
C127 C128 1.392(15) . ?
O44 C149 1.230(2) . ?
C148 C149 1.540(2) . ?
C149 C150 1.540(2) . ?
O45 C146 1.229(2) . ?
C145 C146 1.540(2) . ?
C146 C147 1.540(2) . ?
O46 C138 1.230(2) . ?
N16 C136 1.449(2) . ?
N16 C137 1.449(2) . ?
N16 C138 1.339(2) . ?
O47 C132 1.230(2) . ?
N18 C130 1.450(2) . ?
N18 C131 1.449(2) . ?
N18 C132 1.339(2) . ?
O48 C135 1.229(2) . ?
N17 C133 1.450(2) . ?
N17 C134 1.449(2) . ?
N17 C135 1.339(2) . ?
O49 C140 1.229(2) . ?
C139 C140 1.539(2) . ?
C140 C141 1.539(2) . ?
O50 C143 1.230(2) . ?
C142 C143 1.539(2) . ?
C143 C144 1.539(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
O20 Cd1 O25 93.9(2) 4_676 . ?
O20 Cd1 O34 94.3(2) 4_676 . ?
O20 Cd1 O35 149.3(2) 4_676 . ?
O20 Cd1 O36 88.2(4) 4_676 . ?
O20 Cd1 C101 122.1(3) 4_676 . ?
O25 Cd1 O34 86.3(2) . . ?
O25 Cd1 C101 83.9(3) . . ?
O34 Cd1 C101 27.8(3) . . ?
O35 Cd1 O25 86.4(2) . . ?
O35 Cd1 O34 55.1(3) . . ?
O35 Cd1 C101 27.4(3) . . ?
O36 Cd1 O25 176.7(3) . . ?
O36 Cd1 O34 91.1(4) . . ?
O36 Cd1 O35 90.5(4) . . ?
O36 Cd1 C101 92.8(4) . . ?
O37 Cd1 O20 112.2(2) . 4_676 ?
O37 Cd1 O25 91.1(3) . . ?
O37 Cd1 O34 153.5(3) . . ?
O37 Cd1 O35 98.5(3) . . ?
O37 Cd1 O36 90.4(4) . . ?
O37 Cd1 C101 125.7(3) . . ?
O19 Cd2 O21 173.4(3) 4_676 . ?
O19 Cd2 O23 86.4(2) 4_676 . ?
O19 Cd2 O25 96.1(2) 4_676 . ?
O19 Cd2 O42 94.1(2) 4_676 4_576 ?
O21 Cd2 O42 81.9(2) . 4_576 ?
O23 Cd2 O21 88.3(2) . . ?
O25 Cd2 O21 88.9(2) . . ?
O25 Cd2 O23 176.0(2) . . ?
O25 Cd2 O42 86.7(2) . 4_576 ?
O38 Cd2 O19 91.7(2) . 4_676 ?
O38 Cd2 O21 92.2(2) . . ?
O38 Cd2 O23 89.9(2) . . ?
O38 Cd2 O25 93.0(2) . . ?
O38 Cd2 O42 174.2(2) . 4_576 ?
O21 Cd3 C34 27.3(3) . . ?
O21 Cd3 C35 150.0(3) . . ?
O21 Cd3 C92 84.4(2) . 4_576 ?
O22 Cd3 O21 53.9(2) . . ?
O22 Cd3 O26 90.6(2) . . ?
O22 Cd3 O27 139.4(3) . . ?
O22 Cd3 O41 88.2(3) . 4_576 ?
O22 Cd3 O42 113.5(2) . 4_576 ?
O22 Cd3 C34 26.7(3) . . ?
O22 Cd3 C35 116.4(3) . . ?
O22 Cd3 C92 101.0(2) . 4_576 ?
O24 Cd3 O21 80.7(3) . . ?
O24 Cd3 O22 116.7(4) . . ?
O24 Cd3 O26 82.9(3) . . ?
O24 Cd3 O27 84.2(3) . . ?
O24 Cd3 O41 143.8(3) . 4_576 ?
O24 Cd3 O42 89.9(3) . 4_576 ?
O24 Cd3 C34 100.5(3) . . ?
O24 Cd3 C35 80.7(3) . . ?
O24 Cd3 C92 117.4(3) . 4_576 ?
O26 Cd3 O21 126.1(2) . . ?
O26 Cd3 O27 56.0(3) . . ?
O26 Cd3 O41 125.1(3) . 4_576 ?
O26 Cd3 O42 155.5(2) . 4_576 ?
O26 Cd3 C34 110.5(2) . . ?
O26 Cd3 C35 27.6(3) . . ?
O26 Cd3 C92 147.3(3) . 4_576 ?
O27 Cd3 O21 164.1(3) . . ?
O27 Cd3 O41 93.4(2) . 4_576 ?
O27 Cd3 O42 100.0(2) . 4_576 ?
O27 Cd3 C34 165.4(3) . . ?
O27 Cd3 C35 28.5(3) . . ?
O27 Cd3 C92 98.4(2) . 4_576 ?
O41 Cd3 O21 95.9(2) 4_576 . ?
O41 Cd3 O42 54.8(2) 4_576 4_576 ?
O41 Cd3 C34 90.9(2) 4_576 . ?
O41 Cd3 C35 112.9(3) 4_576 . ?
O41 Cd3 C92 27.1(3) 4_576 4_576 ?
O42 Cd3 O21 75.21(17) 4_576 . ?
O42 Cd3 C34 93.9(2) 4_576 . ?
O42 Cd3 C35 128.0(3) 4_576 . ?
O42 Cd3 C92 27.7(2) 4_576 4_576 ?
C34 Cd3 C92 91.8(2) . 4_576 ?
C35 Cd3 C34 138.1(3) . . ?
C35 Cd3 C92 125.3(3) . 4_576 ?
O6 Cd4 Cd6 46.04(13) . . ?
O6 Cd4 O12 81.5(2) . . ?
O7 Cd4 Cd6 79.60(14) . . ?
O7 Cd4 O6 85.4(2) . . ?
O7 Cd4 O12 166.1(2) . . ?
O8 Cd4 Cd6 39.36(12) . . ?
O8 Cd4 O6 80.11(19) . . ?
O8 Cd4 O7 101.7(2) . . ?
O8 Cd4 O12 80.7(2) . . ?
O8 Cd4 O13 98.3(2) . . ?
O8 Cd4 O15 164.6(3) . . ?
O12 Cd4 Cd6 94.49(12) . . ?
O13 Cd4 Cd6 132.38(18) . . ?
O13 Cd4 O6 178.4(2) . . ?
O13 Cd4 O7 94.8(2) . . ?
O13 Cd4 O12 98.4(2) . . ?
O13 Cd4 O15 89.2(3) . . ?
O15 Cd4 Cd6 137.70(19) . . ?
O15 Cd4 O6 92.4(2) . . ?
O15 Cd4 O7 91.0(2) . . ?
O15 Cd4 O12 84.9(2) . . ?
O8 Cd5A O14A 92.8(4) . . ?
O8 Cd5A O50B 87.3(7) . . ?
O14A Cd5A O50B 175.0(7) . . ?
O14B Cd5B O8 90.8(5) . . ?
O50A Cd5B O8 96.1(4) . . ?
O50A Cd5B O14B 158.7(7) . . ?
O1 Cd6 Cd4 122.98(19) . . ?
O1 Cd6 O5 93.4(3) . . ?
O1 Cd6 O6 84.3(2) . . ?
O1 Cd6 O9 91.7(3) . . ?
O2 Cd6 Cd4 139.8(2) . . ?
O2 Cd6 O1 91.4(3) . . ?
O2 Cd6 O5 93.0(3) . . ?
O2 Cd6 O6 175.6(2) . . ?
O2 Cd6 O8 106.3(2) . . ?
O2 Cd6 O9 102.6(3) . . ?
O5 Cd6 Cd4 67.18(18) . . ?
O5 Cd6 O6 86.4(2) . . ?
O5 Cd6 O9 163.4(2) . . ?
O6 Cd6 Cd4 43.56(12) . . ?
O8 Cd6 Cd4 39.50(12) . . ?
O8 Cd6 O1 162.0(2) . . ?
O8 Cd6 O5 82.6(3) . . ?
O8 Cd6 O6 77.94(18) . . ?
O8 Cd6 O9 87.7(2) . . ?
O9 Cd6 Cd4 96.88(16) . . ?
O9 Cd6 O6 78.4(2) . . ?
O3 Cd7 O4 90.7(4) . . ?
O3 Cd7 O9 91.0(2) . . ?
O3 Cd7 O10 140.7(2) . . ?
O3 Cd7 O11 101.9(3) . . ?
O3 Cd7 O12 106.8(2) . . ?
O3 Cd7 C4 115.1(2) . . ?
O3 Cd7 C5 105.5(3) . . ?
O4 Cd7 O9 107.3(4) . . ?
O4 Cd7 O12 140.4(4) . . ?
O4 Cd7 C4 93.8(4) . . ?
O4 Cd7 C5 114.4(4) . . ?
O9 Cd7 O12 107.6(3) . . ?
O9 Cd7 C4 27.04(9) . . ?
O9 Cd7 C5 134.6(3) . . ?
O10 Cd7 O4 85.5(4) . . ?
O10 Cd7 O9 53.52(18) . . ?
O10 Cd7 O12 100.6(3) . . ?
O10 Cd7 C4 26.91(11) . . ?
O10 Cd7 C5 111.7(3) . . ?
O11 Cd7 O4 87.6(4) . . ?
O11 Cd7 O9 160.3(3) . . ?
O11 Cd7 O10 117.0(3) . . ?
O11 Cd7 O12 54.6(2) . . ?
O11 Cd7 C4 143.0(3) . . ?
O11 Cd7 C5 27.3(3) . . ?
O12 Cd7 C4 109.3(3) . . ?
O12 Cd7 C5 27.3(3) . . ?
C4 Cd7 C5 130.0(3) . . ?
C3 O1 Cd6 118.5(7) . . ?
C1A O2 Cd6 127.5(8) . . ?
C151 O2 Cd6 121.2(12) . . ?
C63 O3 Cd7 108.8(6) 4_676 . ?
C129 O5 Cd6 132.4(7) 4_676 . ?
Cd4 O6 Cd6 90.4(2) . . ?
C63 O6 Cd4 142.9(5) 4_676 . ?
C63 O6 Cd6 126.4(4) 4_676 . ?
C129 O7 Cd4 123.0(5) 4_676 . ?
Cd4 O8 Cd5B 101.9(2) . . ?
Cd5A O8 Cd4 121.9(3) . . ?
Cd5A O8 Cd6 119.8(2) . . ?
Cd6 O8 Cd4 101.1(2) . . ?
Cd6 O8 Cd5B 100.1(2) . . ?
Cd6 O9 Cd7 111.4(2) . . ?
C4 O9 Cd6 135.9(9) . . ?
C4 O9 Cd7 90.4(5) . . ?
C4 O10 Cd7 95.6(5) . . ?
C5 O11 Cd7 97.2(6) . . ?
Cd4 O12 Cd7 108.8(2) . . ?
C5 O12 Cd4 135.2(5) . . ?
C5 O12 Cd7 88.6(5) . . ?
C71 O13 Cd4 133.7(6) . . ?
C71 O14A Cd5A 134.4(10) . . ?
C71 O14B Cd5B 138.9(14) . . ?
C68 O15 Cd4 119.5(7) . . ?
C27 O19 Cd2 136.8(5) . 4_575 ?
C27 O20 Cd1 128.1(6) . 4_575 ?
Cd2 O21 Cd3 97.4(2) . . ?
C34 O21 Cd2 151.0(6) . . ?
C34 O21 Cd3 87.3(5) . . ?
C34 O22 Cd3 97.4(5) . . ?
C65 O23 Cd2 116.1(8) . . ?
C64 O24 Cd3 133.0(7) . . ?
Cd2 O25 Cd1 105.4(2) . . ?
C64 O25 Cd1 126.7(8) . . ?
C64 O25 Cd2 127.0(7) . . ?
C35 O26 Cd3 91.0(5) . . ?
C35 O27 Cd3 89.4(5) . . ?
C101 O34 Cd1 88.5(6) . . ?
C101 O35 Cd1 93.7(6) . . ?
C100 O37 Cd1 134.1(6) . . ?
C100 O38 Cd2 135.4(5) . . ?
C92 O41 Cd3 93.9(6) . 4_675 ?
Cd2 O42 Cd3 98.38(18) 4_675 4_675 ?
C92 O42 Cd2 125.8(4) . 4_675 ?
C92 O42 Cd3 89.3(5) . 4_675 ?
C1A O50A Cd5B 145.4(14) . . ?
C151 O50B Cd5A 143(2) . . ?
C1 N1 C2 120.0(14) . . ?
C3 N1 C1 119.1(12) . . ?
C3 N1 C2 120.8(13) . . ?
C68 N2 C69 118.8(12) . . ?
C68 N2 C70 120.6(13) . . ?
C70 N2 C69 120.6(14) . . ?
C12 N3 C9 125.3(7) . . ?
C20 N4 C21 125.2(6) . . ?
C19 N5 C28 128.7(7) . . ?
C65 N6 C66 123.4(12) . . ?
C65 N6 C67 119.9(12) . . ?
C67 N6 C66 116.2(13) . . ?
C42 N7 C39 126.7(6) . . ?
C56 N8 C57 126.9(6) . . ?
C49 N9 C50 127.0(7) . . ?
C115 N10 C116 125.1(7) . . ?
C122 N11 C123 127.3(6) . . ?
C108 N12 C105 126.9(6) . . ?
C93 N13 C94 128.1(6) . . ?
C78 N14 C75 124.7(7) . . ?
C85 N15 C86 127.4(7) . . ?
O2 C1A C53 110.6(13) . 1_645 ?
O50A C1A O2 120.5(15) . . ?
O1 C3 N1 124.7(11) . . ?
O9 C4 Cd7 62.6(5) . . ?
O9 C4 O10 118.6(7) . . ?
O9 C4 C119 120.5(7) . 1_545 ?
O10 C4 Cd7 57.5(4) . . ?
O10 C4 C119 120.7(6) . 1_545 ?
C119 C4 Cd7 164.0(10) 1_545 . ?
O11 C5 Cd7 55.5(4) . . ?
O11 C5 C6 119.0(9) . . ?
O12 C5 Cd7 64.1(4) . . ?
O12 C5 O11 119.5(7) . . ?
O12 C5 C6 121.4(9) . . ?
C6 C5 Cd7 174.4(8) . . ?
C7 C6 C5 118.7(9) . . ?
C11 C6 C5 122.3(9) . . ?
C11 C6 C7 119.1(7) . . ?
C8 C7 C6 119.7(10) . . ?
C7 C8 C9 119.4(10) . . ?
C8 C9 N3 117.0(8) . . ?
C10 C9 N3 121.7(8) . . ?
C10 C9 C8 121.2(7) . . ?
C9 C10 C11 119.1(8) . . ?
C6 C11 C10 121.5(8) . . ?
O16 C12 N3 124.1(6) . . ?
O16 C12 C13 120.3(6) . . ?
N3 C12 C13 115.5(6) . . ?
C14 C13 C12 121.1(6) . . ?
C14 C13 C18 120.9(6) . . ?
C18 C13 C12 117.7(6) . . ?
C13 C14 C15 119.6(6) . . ?
C14 C15 C20 125.4(6) . . ?
C16 C15 C14 118.2(6) . . ?
C16 C15 C20 116.3(6) . . ?
C15 C16 C17 122.1(6) . . ?
C16 C17 C19 122.1(6) . . ?
C18 C17 C16 118.9(6) . . ?
C18 C17 C19 118.7(6) . . ?
C17 C18 C13 120.2(6) . . ?
O17 C19 N5 124.3(7) . . ?
O17 C19 C17 121.5(7) . . ?
N5 C19 C17 114.2(7) . . ?
O18 C20 N4 121.9(6) . . ?
O18 C20 C15 119.9(6) . . ?
N4 C20 C15 118.2(6) . . ?
C22 C21 N4 117.6(7) . . ?
C26 C21 N4 122.1(7) . . ?
C26 C21 C22 120.3(7) . . ?
C23 C22 C21 119.4(7) . . ?
C24 C23 C22 120.8(7) . . ?
C23 C24 C27 120.4(7) . . ?
C25 C24 C23 119.3(7) . . ?
C25 C24 C27 120.3(7) . . ?
C24 C25 C26 121.2(7) . . ?
C21 C26 C25 118.9(7) . . ?
O19 C27 C24 115.7(7) . . ?
O20 C27 O19 127.3(7) . . ?
O20 C27 C24 116.9(8) . . ?
N5 C28 C33 123.4(7) . . ?
C29 C28 N5 117.3(7) . . ?
C29 C28 C33 119.2(7) . . ?
C30 C29 C28 121.2(8) . . ?
C29 C30 C31 119.7(8) . . ?
C30 C31 C34 119.4(8) . . ?
C32 C31 C30 118.8(7) . . ?
C32 C31 C34 121.7(8) . . ?
C33 C32 C31 121.6(8) . . ?
C32 C33 C28 119.5(8) . . ?
O21 C34 Cd3 65.4(4) . . ?
O21 C34 C31 119.1(8) . . ?
O22 C34 Cd3 55.9(4) . . ?
O22 C34 O21 121.1(7) . . ?
O22 C34 C31 119.7(8) . . ?
C31 C34 Cd3 175.1(7) . . ?
O26 C35 Cd3 61.3(5) . . ?
O26 C35 O27 122.9(8) . . ?
O26 C35 C36 119.6(8) . . ?
O27 C35 Cd3 62.1(4) . . ?
O27 C35 C36 117.4(9) . . ?
C36 C35 Cd3 171.9(8) . . ?
C37 C36 C35 120.1(8) . . ?
C37 C36 C41 118.1(7) . . ?
C41 C36 C35 121.8(8) . . ?
C36 C37 C38 121.7(8) . . ?
C39 C38 C37 119.5(8) . . ?
C38 C39 N7 123.7(7) . . ?
C40 C39 N7 117.6(7) . . ?
C40 C39 C38 118.6(7) . . ?
C41 C40 C39 121.3(7) . . ?
C40 C41 C36 120.8(8) . . ?
O28 C42 N7 123.2(6) . . ?
O28 C42 C43 120.1(6) . . ?
N7 C42 C43 116.7(6) . . ?
C44 C43 C42 114.5(6) . . ?
C48 C43 C42 126.1(6) . . ?
C48 C43 C44 119.4(6) . . ?
C45 C44 C43 119.7(6) . . ?
C44 C45 C46 120.5(6) . . ?
C44 C45 C56 121.2(6) . . ?
C46 C45 C56 118.1(6) . . ?
C47 C46 C45 120.0(6) . . ?
C46 C47 C48 120.5(6) . . ?
C46 C47 C49 123.2(6) . . ?
C48 C47 C49 115.8(6) . . ?
C43 C48 C47 119.8(7) . . ?
O29 C49 N9 122.1(6) . . ?
O29 C49 C47 119.6(6) . . ?
N9 C49 C47 118.1(6) . . ?
N9 C50 C55A 117.0(10) . . ?
N9 C50 C55B 111.8(11) . . ?
C51 C50 N9 126.9(8) . . ?
C51 C50 C55A 112.6(10) . . ?
C51 C50 C55B 112.0(11) . . ?
C50 C51 C52 122.7(8) . . ?
C53 C52 C51 121.2(11) . . ?
C1A C53 C54B 121.0(17) 1_465 . ?
C1A C53 C151 27.5(9) 1_465 1_465 ?
C52 C53 C1A 123.3(14) . 1_465 ?
C52 C53 C54A 115.1(15) . . ?
C52 C53 C54B 112.9(16) . . ?
C52 C53 C151 120.8(15) . 1_465 ?
C54A C53 C1A 109.0(15) . 1_465 ?
C54A C53 C151 123.2(16) . 1_465 ?
C54B C53 C151 107.2(17) . 1_465 ?
C55A C54A C53 115.0(18) . . ?
C55B C54B C53 117(2) . . ?
C54A C55A C50 121.4(17) . . ?
C54B C55B C50 118(2) . . ?
O30 C56 N8 123.1(6) . . ?
O30 C56 C45 120.2(6) . . ?
N8 C56 C45 116.7(6) . . ?
C58 C57 N8 117.5(7) . . ?
C58 C57 C62 120.7(7) . . ?
C62 C57 N8 121.8(7) . . ?
C57 C58 C59 119.7(7) . . ?
C60 C59 C58 120.6(8) . . ?
C59 C60 C61 119.5(8) . . ?
C59 C60 C63 120.9(8) . . ?
C61 C60 C63 119.6(8) . . ?
C60 C61 C62 120.9(9) . . ?
C57 C62 C61 118.5(9) . . ?
O3 C63 O6 123.5(8) 4_575 4_575 ?
O3 C63 C60 118.4(9) 4_575 . ?
O6 C63 C60 118.2(8) 4_575 . ?
O24 C64 O25 132.1(12) . . ?
O23 C65 N6 126.2(13) . . ?
O15 C68 N2 122.5(11) . . ?
O13 C71 O14A 125.8(10) . . ?
O13 C71 O14B 113.1(13) . . ?
O13 C71 C72 117.8(9) . . ?
O14A C71 C72 113.4(12) . . ?
O14B C71 C72 120.4(13) . . ?
C73 C72 C71 121.0(9) . . ?
C77 C72 C71 120.5(9) . . ?
C77 C72 C73 118.5(8) . . ?
C74 C73 C72 120.8(10) . . ?
C75 C74 C73 119.6(9) . . ?
C74 C75 N14 116.1(8) . . ?
C74 C75 C76 120.4(8) . . ?
C76 C75 N14 123.3(7) . . ?
C75 C76 C77 119.5(8) . . ?
C72 C77 C76 120.9(9) . . ?
O43 C78 N14 123.8(7) . . ?
O43 C78 C79 120.1(7) . . ?
N14 C78 C79 116.1(6) . . ?
C80 C79 C78 124.7(6) . . ?
C84 C79 C78 116.2(6) . . ?
C84 C79 C80 119.1(6) . . ?
C81 C80 C79 119.6(6) . . ?
C80 C81 C82 120.8(6) . . ?
C80 C81 C85 119.8(6) . . ?
C82 C81 C85 119.1(6) . . ?
C81 C82 C83 119.8(6) . . ?
C82 C83 C93 117.7(6) . . ?
C84 C83 C82 119.2(6) . . ?
C84 C83 C93 123.1(6) . . ?
C83 C84 C79 121.2(7) . . ?
O40 C85 N15 123.5(6) . . ?
O40 C85 C81 120.7(6) . . ?
N15 C85 C81 115.7(6) . . ?
C87 C86 N15 119.7(7) . . ?
C91 C86 N15 118.8(8) . . ?
C91 C86 C87 121.4(7) . . ?
C86 C87 C88 118.4(8) . . ?
C89 C88 C87 121.1(8) . . ?
C88 C89 C92 120.5(8) . . ?
C90 C89 C88 118.7(7) . . ?
C90 C89 C92 120.8(8) . . ?
C89 C90 C91 121.3(9) . . ?
C86 C91 C90 119.2(9) . . ?
O41 C92 Cd3 59.0(4) . 4_675 ?
O41 C92 O42 121.9(7) . . ?
O41 C92 C89 118.8(9) . . ?
O42 C92 Cd3 63.0(4) . 4_675 ?
O42 C92 C89 119.3(8) . . ?
C89 C92 Cd3 177.6(7) . 4_675 ?
O39 C93 N13 124.3(7) . . ?
O39 C93 C83 120.9(7) . . ?
N13 C93 C83 114.7(6) . . ?
C95 C94 N13 123.4(7) . . ?
C95 C94 C99 119.6(7) . . ?
C99 C94 N13 117.0(7) . . ?
C94 C95 C96 119.4(8) . . ?
C97 C96 C95 122.3(8) . . ?
C96 C97 C98 117.0(7) . . ?
C96 C97 C100 122.1(7) . . ?
C98 C97 C100 120.8(8) . . ?
C99 C98 C97 122.4(8) . . ?
C98 C99 C94 119.2(7) . . ?
O37 C100 C97 117.0(8) . . ?
O38 C100 O37 126.9(7) . . ?
O38 C100 C97 116.1(7) . . ?
O34 C101 Cd1 63.7(5) . . ?
O34 C101 C102 118.5(9) . . ?
O35 C101 Cd1 58.8(5) . . ?
O35 C101 O34 122.1(8) . . ?
O35 C101 C102 119.4(9) . . ?
C102 C101 Cd1 170.1(8) . . ?
C103 C102 C101 119.5(8) . . ?
C107 C102 C101 121.8(9) . . ?
C107 C102 C103 118.7(8) . . ?
C104 C103 C102 121.2(8) . . ?
C103 C104 C105 119.7(9) . . ?
C104 C105 N12 116.5(7) . . ?
C106 C105 N12 123.4(7) . . ?
C106 C105 C104 120.1(8) . . ?
C105 C106 C107 118.7(8) . . ?
C102 C107 C106 121.6(9) . . ?
O33 C108 N12 123.8(7) . . ?
O33 C108 C109 119.3(6) . . ?
N12 C108 C109 116.9(6) . . ?
C110 C109 C108 125.3(6) . . ?
C114 C109 C108 116.6(6) . . ?
C114 C109 C110 118.1(6) . . ?
C111 C110 C109 120.4(6) . . ?
C110 C111 C112 121.2(6) . . ?
C110 C111 C122 116.7(6) . . ?
C112 C111 C122 121.7(6) . . ?
C111 C112 C113 118.8(6) . . ?
C112 C113 C115 116.4(6) . . ?
C114 C113 C112 119.9(6) . . ?
C114 C113 C115 123.5(6) . . ?
C113 C114 C109 121.5(6) . . ?
O32 C115 N10 123.0(6) . . ?
O32 C115 C113 119.7(6) . . ?
N10 C115 C113 117.3(6) . . ?
C117 C116 N10 118.7(9) . . ?
C117 C116 C121 116.6(9) . . ?
C121 C116 N10 124.5(9) . . ?
C116 C117 C118 122.4(10) . . ?
C119 C118 C117 120.9(9) . . ?
C118 C119 C4 122.3(8) . 1_565 ?
C118 C119 C120 117.7(9) . . ?
C120 C119 C4 119.9(9) . 1_565 ?
C121 C120 C119 120.3(10) . . ?
C120 C121 C116 121.7(10) . . ?
O31 C122 N11 122.8(7) . . ?
O31 C122 C111 120.2(7) . . ?
N11 C122 C111 116.9(6) . . ?
C124 C123 N11 124.3(7) . . ?
C124 C123 C128 119.5(8) . . ?
C128 C123 N11 116.1(8) . . ?
C123 C124 C125 119.6(8) . . ?
C126 C125 C124 121.5(8) . . ?
C125 C126 C127 118.6(8) . . ?
C125 C126 C129 120.4(8) . . ?
C127 C126 C129 120.9(8) . . ?
C126 C127 C128 120.6(9) . . ?
C123 C128 C127 120.2(9) . . ?
O5 C129 C126 117.1(8) 4_575 . ?
O7 C129 O5 123.3(8) 4_575 4_575 ?
O7 C129 C126 119.5(7) 4_575 . ?
O2 C151 O50B 130(2) . . ?
O2 C151 C53 113.2(18) . 1_645 ?
O50B C151 C53 116(2) . 1_645 ?
O44 C149 C148 118(3) . . ?
O44 C149 C150 132.6(4) . . ?
C148 C149 C150 108(3) . . ?
O45 C146 C145 119(2) . . ?
O45 C146 C147 126(2) . . ?
C145 C146 C147 115(2) . . ?
C137 N16 C136 132.9(14) . . ?
C138 N16 C136 119.2(13) . . ?
C138 N16 C137 107.8(9) . . ?
O46 C138 N16 122.8(12) . . ?
C131 N18 C130 127.3(18) . . ?
C132 N18 C130 115.0(9) . . ?
C132 N18 C131 117.5(17) . . ?
O47 C132 N18 121.1(15) . . ?
C134 N17 C133 121.9(14) . . ?
C135 N17 C133 119.6(12) . . ?
C135 N17 C134 118.5(11) . . ?
O48 C135 N17 123.2(10) . . ?
O49 C140 C139 123.7(11) . . ?
O49 C140 C141 124.4(12) . . ?
C141 C140 C139 111.8(11) . . ?
O50 C143 C142 131.6(15) . . ?
O50 C143 C144 109.8(14) . . ?
C142 C143 C144 116.9(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.531 -0.154 0.372 6272.3 1437.9 ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.973
_oxdiff_exptl_absorpt_empirical_full_min 0.576
####################################################################### 
# 
# 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_xstr1355_auto
_database_code_depnum_ccdc_archive 'CCDC 2243758'
loop_
_audit_author_name
_audit_author_address
'Faiza Habib'
;University college London
United Kingdom
;
_audit_update_record             
;
2023-06-12 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        xstr1355
_chemical_formula_moiety         
'0.4(C254 H174 Cd14 N28 O90), 2.4(C3 H7 N O), 0.8(C1.5 H3.5 N0.5 O), 0.28(C8 H8 N1), 0.16(C8 H11 N)'
_chemical_formula_sum            'C115.44 H96.40 Cd5.60 N14.68 O39.20'
_chemical_formula_weight         2945.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         C150H130N30O50Cd7
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.68693(11)
_cell_length_b                   42.8432(3)
_cell_length_c                   33.8507(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.1111(7)
_cell_angle_gamma                90
_cell_volume                     21268.7(3)
_cell_formula_units_Z            5
_cell_measurement_reflns_used    80085
_cell_measurement_temperature    155(7)
_cell_measurement_theta_max      73.5730
_cell_measurement_theta_min      3.7600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7371
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            148785
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.467
_diffrn_reflns_theta_min         3.653
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      155(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -14.00   0.50    4.50    --  -42.62 -57.00-180.00  192
  2  ω    -80.00 -20.00   0.50    4.50    --  -42.62 -38.00-120.00  120
  3  ω    -65.00  32.00   0.50    4.50    --  -42.62  38.00 120.00  194
  4  ω    -21.00  31.00   0.50    4.50    --  -42.62  57.00 -30.00  104
  5  ω    -85.00 -58.00   0.50    4.50    --  -42.62 125.00  30.00   54
  6  ω     56.00  99.00   0.50    4.50    --   42.62-125.00 -90.00   86
  7  ω     33.00  68.00   0.50   17.98    --  106.06-125.00 -30.00   70
  8  ω     23.00 107.00   0.50   17.98    --  106.06 -94.00 -30.00  168
  9  ω    100.00 145.00   0.50   17.98    --  106.06  45.00 120.00   90
 10  ω     35.00  61.00   0.50   17.98    --  106.06-125.00 150.00   52
 11  ω     33.00 119.00   0.50   17.98    --  106.06 -45.00 -60.00  172
 12  ω     34.00 110.00   0.50   17.98    --  106.06 -45.00 120.00  152
 13  ω     59.00 107.00   0.50   17.98    --  106.06 -94.00-180.00   96
 14  ω     23.00 106.00   0.50   17.98    --  106.06 -94.00 -90.00  166
 15  ω     27.00 107.00   0.50   17.98    --  106.06 -94.00  90.00  160
 16  ω     82.00 107.00   0.50   17.98    --  106.06 -94.00   0.00   50
 17  ω     23.00  64.00   0.50   17.98    --  106.06 -94.00 150.00   82
 18  ω     22.00 173.00   0.50   17.98    --  106.06   0.00  90.00  302
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0813545000
_diffrn_orient_matrix_UB_12      0.0045768000
_diffrn_orient_matrix_UB_13      -0.0262905000
_diffrn_orient_matrix_UB_21      -0.0272483000
_diffrn_orient_matrix_UB_22      -0.0298350000
_diffrn_orient_matrix_UB_23      -0.0231382000
_diffrn_orient_matrix_UB_31      -0.0605844000
_diffrn_orient_matrix_UB_32      0.0195432000
_diffrn_orient_matrix_UB_33      -0.0291805000
_diffrn_oxdiff_digest_frames     
;
0172aa47099486187be6f2cd636adab1ee00027c1a0
;
_diffrn_oxdiff_digest_hkl        
;
01de4bcc798bd372504d7938c5308a9439775c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                36026
_reflns_number_total             42143
_reflns_odcompleteness_completeness 99.96
_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 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.832
_refine_diff_density_min         -2.288
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1900
_refine_ls_number_reflns         42143
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1468P)²+82.4114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N19-C149
 1.5 with sigma of 0.02
 C155-N19
 2.7 with sigma of 0.02
 N19-C151
 2.5 with sigma of 0.02
 C148-C149
 2.5 with sigma of 0.02
 C140-C141
 2.5 with sigma of 0.02
 C36-C35
 2.5 with sigma of 0.02
 N18-C137 = N18-C138
 1.54 with sigma of 0.02
 N15-C129 = N15-C128 = N15-C130
 1.45 with sigma of 0.02
 N16-C132 = N16-C131
 1.45 with sigma of 0.02
 N17-C134 = N17-C135
 1.45 with sigma of 0.02
 N18-C138 = N18-C137
 1.45 with sigma of 0.02
 N5-C36 = N5-C35
 1.45 with sigma of 0.02
 N4-C32 = N4-C33
 1.45 with sigma of 0.02
 O14-C34
 1.22 with sigma of 0.02
 N19-C148 = N19-C149
 1.45 with sigma of 0.002
 N4-C33 = N4-C32 = N5-C36 = N5-C35 = N18-C137 = N18-C138 = N16-C131 = N16-C132
 = N15-C128 = N15-C129 = N17-C134 = N17-C135
 1.45 with sigma of 0.002
 N4-C31 = N5-C34 = N15-C130 = N16-C133 = N17-C136
 1.34 with sigma of 0.002
 O46-C130 = O49-C139 = O14-C34 = O10-C31
 1.23 with sigma of 0.002
 N19-C150
 1.45 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C155 \\sim C154 \\sim C153 \\sim C152 \\sim C151 \\sim C150 \\sim N19 \\sim
C149 \\sim C148: within 1.7A with sigma of 0.004 and sigma for terminal atoms
of 0.008
Uanis(C155) \\sim Ueq, Uanis(N19) \\sim Ueq, Uanis(C151) \\sim Ueq, Uanis(C152)
\\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C154) \\sim Ueq, Uanis(C150) \\sim Ueq,
Uanis(C149) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C128) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C130)
\\sim Ueq, Uanis(O46) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C131) \\sim Ueq, Uanis(N16) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C133)
\\sim Ueq, Uanis(O47) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C134) \\sim Ueq, Uanis(N17) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(O48)
\\sim Ueq, Uanis(C135) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O45) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N20) = Uanis(C140) = Uanis(C141) = Uanis(C142) = Uanis(C147) =
Uanis(C143) = Uanis(C146) = Uanis(C144) = Uanis(C145)
Uanis(C129) = Uanis(N15) = Uanis(C130) = Uanis(O46) = Uanis(C128)
Uanis(C137) = Uanis(O49) = Uanis(C139) = Uanis(N18) = Uanis(C138)
Uanis(O25) = Uanis(C68) = Uanis(O26)
Uanis(C83) = Uanis(C84) = Uanis(C85)
Uanis(C74) = Uanis(C73) = Uanis(C72)
Uanis(C33) = Uanis(N4) = Uanis(C31) = Uanis(O10) = Uanis(C32)
Uanis(C36) = Uanis(C35) = Uanis(N5) = Uanis(C34) = Uanis(O14)
4. Others
 Fixed Sof: Cd7A(0.8) N15(0.5) C130(0.5) H130(0.5) C128(0.5) H12B(0.5)
 H12C(0.5) H12D(0.5) N20(0.35) C140(0.35) C141(0.35) H14H(0.35) H14I(0.35)
 H14J(0.35) C147(0.35) H147(0.35) C142(0.35) C143(0.35) H143(0.35) C144(0.35)
 H144(0.35) C145(0.35) H145(0.35) C146(0.35) H146(0.35) C129(0.5) H12E(0.5)
 H12F(0.5) H12G(0.5) C148(0.2) H14B(0.2) H14C(0.2) H14D(0.2) C155(0.2)
 H155(0.2) C150(0.2) C151(0.2) H151(0.2) C152(0.2) H152(0.2) C153(0.2)
 H153(0.2) C154(0.2) H154(0.2) N19(0.2) C149(0.2) H14E(0.2) H14F(0.2) H14G(0.2)
 Cd7B(0.2)
 Fixed Uiso: H14B(0.09033) H14C(0.09033) H14D(0.09033) H14E(0.10822)
 H14F(0.10822) H14G(0.10822)
5.a Aromatic/amide H refined with riding coordinates:
 N13(H13), N12(H12), N1(H1), N11(H11), N7(H7), N8(H8), N14(H14), N3(H3),
 C107(H107), N6(H6), C12(H12A), N9(H9), N2(H2), C111(H111), C58(H58), C47(H47),
 C10(H10), N10(H10A), C49(H49), C81(H81), C57(H57), C126(H126), C100(H100),
 C79(H79), C4(H4), C77(H77), C101(H101), C20(H20), C21(H21), C3(H3A), C14(H14A),
  C122(H122), C123(H123), C65(H65), C66(H66), C44(H44), C51(H51), C109(H109),
 C125(H125), C96(H96), C40(H40), C92(H92), C103(H103), C118(H118), C41(H41),
 C117(H117), C43(H43), C6(H6A), C7(H7A), C93(H93), C55(H55), C95(H95), C18(H18),
  C54(H54), C71(H71), C104(H104), C70(H70), C29(H29), C87(H87), C17(H17),
 C28(H28), C136(H136), C88(H88), C37(H37), C114(H114), C63(H63), C25(H25),
 C62(H62), C133(H133), C26(H26), C31(H31), C115(H115), C73(H73), C85(H85),
 C84(H84), C74(H74), C130(H130), C147(H147), C143(H143), C144(H144), C145(H145),
  C146(H146), C139(H139), C155(H155), C151(H151), C152(H152), C153(H153),
 C154(H154), C34(H34)
5.b Fitted hexagon refined as free rotating group:
 C147(C142,C143,C144,C145,C146), C155(C150,C151,C152,C153,C154)
5.c Idealised Me refined as rotating group:
 C134(H13A,H13B,H13C), C131(H13M,H13N,H13O), C135(H13D,H13E,H13F), C33(H33A,
 H33B,H33C), C132(H13P,H13Q,H13R), C128(H12B,H12C,H12D), C141(H14H,H14I,H14J),
 C129(H12E,H12F,H12G), C137(H13G,H13H,H13I), C138(H13J,H13K,H13L), C148(H14B,
 H14C,H14D), C149(H14E,H14F,H14G), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.05003(3) 0.63847(2) -0.04972(2) 0.03328(10) Uani 1 1 d . . . . .
Cd1 Cd 0.16115(3) 0.59797(2) -0.07063(2) 0.03701(11) Uani 1 1 d . . . . .
Cd3 Cd -0.24715(3) 0.59707(2) -0.09020(2) 0.03867(11) Uani 1 1 d . . . . .
Cd4 Cd 0.04691(4) 1.07754(2) -0.08303(2) 0.04619(12) Uani 1 1 d . . . . .
Cd6 Cd 0.08949(4) 0.15731(2) 0.91721(2) 0.05057(13) Uani 1 1 d . . . . .
Cd5 Cd 0.33081(5) 0.37015(2) 0.38946(2) 0.06439(17) Uani 1 1 d . . . . .
Cd7A Cd 0.24377(6) 0.10896(2) 0.87437(3) 0.06529(19) Uani 0.8 1 d . . P A 1
O4 O 0.3895(3) 0.82955(10) -0.33873(12) 0.0411(9) Uani 1 1 d . . . . .
O6 O 0.3450(3) 0.89613(10) -0.52691(12) 0.0415(9) Uani 1 1 d . . . . .
O36 O 0.3816(3) 0.32889(10) 0.65096(12) 0.0432(10) Uani 1 1 d . . . . .
O2 O 0.0377(3) 0.67378(10) -0.07703(14) 0.0470(10) Uani 1 1 d . . . . .
O40 O 0.3996(4) 0.32759(11) 0.83661(13) 0.0578(13) Uani 1 1 d . . . . .
O12 O 0.0026(3) 0.59621(10) -0.08171(13) 0.0430(9) Uani 1 1 d . . . . .
O1 O 0.1561(4) 0.64594(11) -0.09539(16) 0.0566(12) Uani 1 1 d . . . . .
O44 O 0.0911(4) 0.11595(10) 0.87750(13) 0.0480(10) Uani 1 1 d . . . . .
O20 O 0.3382(4) 0.85378(11) 0.40084(16) 0.0567(13) Uani 1 1 d . . . . .
N13 N 0.5383(4) 0.43267(11) 0.80767(15) 0.0399(11) Uani 1 1 d . . . . .
H13 H 0.536632 0.416530 0.823689 0.048 Uiso 1 1 calc R . . . .
O21 O 0.4000(3) 0.58012(10) 0.34833(12) 0.0444(10) Uani 1 1 d . . . . .
O16 O 0.0479(4) 0.63231(13) 0.00280(13) 0.0568(12) Uani 1 1 d . . . . .
N12 N 0.4616(3) 0.37260(11) 0.63637(13) 0.0363(10) Uani 1 1 d . . . . .
H12 H 0.494769 0.387955 0.646709 0.044 Uiso 1 1 calc R . . . .
O35 O 0.4841(4) 0.37850(10) 0.44799(13) 0.0498(11) Uani 1 1 d . . . . .
O23 O 0.4132(4) 0.41943(11) 0.37712(17) 0.0608(13) Uani 1 1 d . . . . .
O19 O 0.1969(4) 0.85811(10) 0.37945(17) 0.0568(13) Uani 1 1 d . . . . .
N1 N 0.2293(4) 0.77704(12) -0.17776(16) 0.0464(12) Uani 1 1 d . . . . .
H1 H 0.203044 0.794544 -0.170934 0.056 Uiso 1 1 calc R . . . .
N11 N 0.5401(4) 0.05445(12) 0.28368(15) 0.0427(11) Uani 1 1 d . . . . .
H11 H 0.532225 0.049092 0.258636 0.051 Uiso 1 1 calc R . . . .
O15 O 0.1575(5) 0.59741(13) -0.00563(14) 0.0665(15) Uani 1 1 d . . . . .
N7 N 0.2754(4) 0.71974(12) 0.32003(17) 0.0474(13) Uani 1 1 d . . . . .
H7 H 0.231826 0.716306 0.301671 0.057 Uiso 1 1 calc R . . . .
O5 O 0.1952(4) 0.89171(14) -0.52974(15) 0.0609(13) Uani 1 1 d . . . . .
O27 O 0.3941(4) 0.20871(10) 0.22546(17) 0.0607(14) Uani 1 1 d . . . . .
O39 O 0.7050(5) 0.54347(14) 0.91686(17) 0.0746(18) Uani 1 1 d . . . . .
N8 N 0.2928(4) 0.55523(12) 0.3100(2) 0.0566(16) Uani 1 1 d . . . . .
H8 H 0.251424 0.557418 0.290355 0.068 Uiso 1 1 calc R . . . .
N14 N 0.4071(4) 0.28826(12) 0.79253(16) 0.0492(13) Uani 1 1 d . . . . .
H14 H 0.430137 0.283202 0.769935 0.059 Uiso 1 1 calc R . . . .
O33 O 0.6703(4) -0.07226(13) 0.36923(18) 0.0649(14) Uani 1 1 d . . . . .
O30 O 0.1641(5) 0.08373(16) -0.03662(16) 0.0730(16) Uani 1 1 d . . . . .
O3 O 0.3341(4) 0.75812(12) -0.21882(17) 0.0673(16) Uani 1 1 d . . . . .
N3 N 0.2470(4) 0.92223(12) -0.21180(18) 0.0515(14) Uani 1 1 d . . . . .
H3 H 0.243790 0.922610 -0.237829 0.062 Uiso 1 1 calc R . . . .
O48 O 0.7081(4) 0.56555(14) 0.20427(17) 0.0650(13) Uani 1 1 d . U . . .
O49 O 0.4660(7) 0.6106(2) 0.1243(3) 0.1206(19) Uani 1 1 d D . . . .
O28 O 0.3841(5) 0.07500(11) 0.14988(16) 0.0688(16) Uani 1 1 d . . . . .
O38 O 0.6766(5) 0.56859(13) 0.8617(2) 0.0772(18) Uani 1 1 d . . . . .
O37 O 0.5076(5) 0.44761(12) 0.74406(15) 0.0754(19) Uani 1 1 d . . . . .
O13 O -0.1210(4) 0.57591(16) -0.1136(2) 0.081(2) Uani 1 1 d . . . . .
O34 O 0.3373(4) 0.36834(16) 0.45326(16) 0.0711(16) Uani 1 1 d . . . . .
C107 C 0.4679(4) 0.38864(13) 0.71883(17) 0.0377(12) Uani 1 1 d . . . . .
H107 H 0.474750 0.405092 0.700419 0.045 Uiso 1 1 calc R . . . .
N6 N 0.2153(5) 0.61855(14) 0.17977(15) 0.0528(14) Uani 1 1 d . . . . .
H6 H 0.214831 0.600711 0.192632 0.063 Uiso 1 1 calc R . . . .
C108 C 0.4807(4) 0.39478(14) 0.75878(17) 0.0381(12) Uani 1 1 d . . . . .
O9 O 0.1058(5) 1.03635(15) -0.1108(2) 0.0817(19) Uani 1 1 d . . . . .
C12 C 0.2941(5) 0.86964(15) -0.2601(2) 0.0470(15) Uani 1 1 d . . . . .
H12A H 0.289981 0.889395 -0.272817 0.056 Uiso 1 1 calc R . . . .
C106 C 0.4453(4) 0.35901(13) 0.70490(16) 0.0350(11) Uani 1 1 d . . . . .
C102 C 0.4489(5) 0.37139(14) 0.59427(18) 0.0430(13) Uani 1 1 d . . . . .
C112 C 0.4149(5) 0.31886(14) 0.80379(18) 0.0441(14) Uani 1 1 d . . . . .
N9 N 0.4726(4) 0.20244(13) 0.28374(18) 0.0491(13) Uani 1 1 d . . . . .
H9 H 0.508177 0.189541 0.297710 0.059 Uiso 1 1 calc R . . . .
O7 O 0.2762(6) 0.89226(14) -0.15787(16) 0.083(2) Uani 1 1 d . . . . .
O18 O 0.3973(5) 0.69674(12) 0.3519(2) 0.087(2) Uani 1 1 d . . . . .
C121 C 0.5715(4) 0.46089(14) 0.82464(18) 0.0400(12) Uani 1 1 d . . . . .
C105 C 0.4258(4) 0.35157(14) 0.66184(16) 0.0381(12) Uani 1 1 d . . . . .
C11 C 0.2837(5) 0.86745(14) -0.2203(2) 0.0444(14) Uani 1 1 d . . . . .
O32 O 0.6633(5) -0.04206(14) 0.4216(2) 0.0793(18) Uani 1 1 d . . . . .
O47 O 0.1991(4) 0.55497(15) 0.21315(19) 0.0736(15) Uani 1 1 d . U . . .
C53 C 0.2771(5) 0.74992(14) 0.33768(19) 0.0440(14) Uani 1 1 d . . . . .
N2 N 0.2711(5) 0.86381(19) -0.34660(18) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.227694 0.873103 -0.334088 0.086 Uiso 1 1 calc R . . . .
C5 C 0.2032(5) 0.74992(15) -0.1576(2) 0.0464(14) Uani 1 1 d . . . . .
C60 C 0.3399(4) 0.58097(14) 0.32213(18) 0.0401(12) Uani 1 1 d . . . . .
C13 C 0.3107(4) 0.84291(14) -0.28199(17) 0.0410(13) Uani 1 1 d . . . . .
C120 C 0.5085(5) 0.42756(14) 0.76941(18) 0.0448(14) Uani 1 1 d . . . . .
O42 O 0.1795(5) 0.19186(15) 0.8915(2) 0.0771(17) Uani 1 1 d . . . . .
C111 C 0.4313(4) 0.33515(12) 0.73213(16) 0.0363(12) Uani 1 1 d . . . . .
H111 H 0.416242 0.314707 0.723108 0.044 Uiso 1 1 calc R . . . .
C58 C 0.3500(5) 0.76093(14) 0.35989(19) 0.0447(14) Uani 1 1 d . . . . .
H58 H 0.402338 0.748232 0.365090 0.054 Uiso 1 1 calc R . . . .
C91 C 0.5747(5) 0.03113(16) 0.3104(2) 0.0494(15) Uani 1 1 d . . . . .
O31 O 0.5257(7) 0.09427(14) 0.32610(18) 0.110(3) Uani 1 1 d . . . . .
O17 O 0.2417(7) 0.67011(15) 0.18472(19) 0.105(3) Uani 1 1 d . . . . .
C47 C 0.2865(5) 0.66796(14) 0.26459(19) 0.0465(14) Uani 1 1 d . . . . .
H47 H 0.278480 0.687580 0.251785 0.056 Uiso 1 1 calc R . . . .
C10 C 0.2885(5) 0.83882(15) -0.20166(19) 0.0452(14) Uani 1 1 d . . . . .
H10 H 0.285707 0.837685 -0.173718 0.054 Uiso 1 1 calc R . . . .
N10 N 0.3819(5) 0.12379(14) 0.12349(18) 0.0623(17) Uani 1 1 d . . . . .
H10A H 0.398896 0.143161 0.128402 0.075 Uiso 1 1 calc R . . . .
C19 C 0.2730(5) 0.88397(17) -0.4675(2) 0.0497(16) Uani 1 1 d . . . . .
C49 C 0.3276(4) 0.63791(14) 0.32259(18) 0.0400(12) Uani 1 1 d . . . . .
H49 H 0.347642 0.637076 0.349734 0.048 Uiso 1 1 calc R . . . .
C90 C 0.5185(6) 0.08366(15) 0.29300(19) 0.0508(16) Uani 1 1 d . . . . .
C50 C 0.3140(4) 0.61045(14) 0.30159(17) 0.0384(12) Uani 1 1 d . . . . .
C81 C 0.4253(4) 0.14752(14) 0.20234(19) 0.0430(13) Uani 1 1 d . . . . .
H81 H 0.406026 0.162255 0.182648 0.052 Uiso 1 1 calc R . . . .
O22 O 0.2656(5) 0.41537(14) 0.3715(3) 0.095(2) Uani 1 1 d . . . . .
C57 C 0.3467(4) 0.79182(14) 0.37519(19) 0.0416(13) Uani 1 1 d . . . . .
H57 H 0.397522 0.799870 0.390470 0.050 Uiso 1 1 calc R . . . .
C124 C 0.6373(5) 0.51527(16) 0.8617(2) 0.0484(15) Uani 1 1 d . . . . .
C2 C 0.1431(5) 0.69859(15) -0.1162(2) 0.0459(14) Uani 1 1 d . . . . .
C46 C 0.2718(5) 0.64036(14) 0.24292(18) 0.0428(13) Uani 1 1 d . . . . .
C48 C 0.3124(4) 0.66687(14) 0.30439(19) 0.0427(13) Uani 1 1 d . . . . .
C126 C 0.5864(6) 0.48775(17) 0.8029(2) 0.0562(18) Uani 1 1 d . . . . .
H126 H 0.574970 0.487835 0.774988 0.067 Uiso 1 1 calc R . . . .
C1 C 0.1098(5) 0.67033(14) -0.09459(19) 0.0435(14) Uani 1 1 d . . . . .
C59 C 0.2677(5) 0.84257(14) 0.38436(19) 0.0436(13) Uani 1 1 d . . . . .
C100 C 0.5081(5) 0.38196(15) 0.53168(19) 0.0472(15) Uani 1 1 d . . . . .
H100 H 0.557157 0.388502 0.516479 0.057 Uiso 1 1 calc R . . . .
C15 C 0.3289(4) 0.84467(14) -0.32501(18) 0.0419(13) Uani 1 1 d . . . . .
C79 C 0.4603(5) 0.09481(14) 0.22142(19) 0.0445(14) Uani 1 1 d . . . . .
H79 H 0.465455 0.073370 0.214743 0.053 Uiso 1 1 calc R . . . .
C78 C 0.4833(5) 0.10446(14) 0.25960(19) 0.0433(13) Uani 1 1 d . . . . .
C4 C 0.1328(5) 0.75297(14) -0.1324(2) 0.0474(15) Uani 1 1 d . . . . .
H4 H 0.105144 0.772736 -0.128764 0.057 Uiso 1 1 calc R . . . .
C77 C 0.4775(5) 0.13631(14) 0.26885(19) 0.0422(13) Uani 1 1 d . . . . .
H77 H 0.493461 0.143125 0.295016 0.051 Uiso 1 1 calc R . . . .
C101 C 0.5200(5) 0.38158(15) 0.57228(18) 0.0430(13) Uani 1 1 d . . . . .
H101 H 0.575975 0.388185 0.584996 0.052 Uiso 1 1 calc R . . . .
C20 C 0.3543(5) 0.88287(17) -0.44491(19) 0.0492(15) Uani 1 1 d . . . . .
H20 H 0.410009 0.886576 -0.457136 0.059 Uiso 1 1 calc R . . . .
O41 O 0.2713(7) 0.15909(16) 0.8604(3) 0.109(3) Uani 1 1 d . . . . .
C110 C 0.4396(4) 0.34149(14) 0.77255(17) 0.0390(12) Uani 1 1 d . . . . .
C21 C 0.3559(6) 0.8764(2) -0.4046(2) 0.0582(18) Uani 1 1 d . . . . .
H21 H 0.411779 0.876549 -0.389087 0.070 Uiso 1 1 calc R . . . .
O10 O -0.0156(8) 1.0494(2) -0.0357(3) 0.133(2) Uani 1 1 d D . . . .
C56 C 0.2716(5) 0.80992(14) 0.36820(19) 0.0446(14) Uani 1 1 d . . . . .
C3 C 0.1031(5) 0.72717(15) -0.1124(2) 0.0480(15) Uani 1 1 d . . . . .
H3A H 0.053647 0.729297 -0.095669 0.058 Uiso 1 1 calc R . . . .
C22 C 0.2706(5) 0.89064(16) -0.5106(2) 0.0490(15) Uani 1 1 d . . . . .
N17 N 0.6597(5) 0.53096(17) 0.1573(2) 0.0740(19) Uani 1 1 d D U . . .
C76 C 0.4492(4) 0.15766(13) 0.24081(19) 0.0414(13) Uani 1 1 d . . . . .
C99 C 0.4281(5) 0.37322(16) 0.51268(18) 0.0478(15) Uani 1 1 d . . . . .
C64 C 0.3280(6) 0.46441(17) 0.3554(2) 0.0559(17) Uani 1 1 d . . . . .
C52 C 0.3332(5) 0.69573(14) 0.3283(2) 0.0496(16) Uani 1 1 d . . . . .
C14 C 0.3121(4) 0.81374(14) -0.26364(18) 0.0408(13) Uani 1 1 d . . . . .
H14A H 0.323030 0.795386 -0.278397 0.049 Uiso 1 1 calc R . . . .
C122 C 0.5893(5) 0.46188(15) 0.86491(19) 0.0462(14) Uani 1 1 d . . . . .
H122 H 0.577485 0.444020 0.880452 0.055 Uiso 1 1 calc R . . . .
C8 C 0.2904(5) 0.77934(15) -0.2065(2) 0.0472(15) Uani 1 1 d . . . . .
O29 O 0.2125(6) 0.1306(2) -0.0522(2) 0.116(4) Uani 1 1 d . . . . .
C123 C 0.6241(5) 0.48835(15) 0.8830(2) 0.0501(15) Uani 1 1 d . . . . .
H123 H 0.639306 0.488118 0.910618 0.060 Uiso 1 1 calc R . . . .
C113 C 0.3658(6) 0.26386(16) 0.8135(2) 0.0523(16) Uani 1 1 d . . . . .
O11 O 0.3150(4) 0.6045(2) -0.0644(2) 0.094(2) Uani 1 1 d . . . . .
C65 C 0.4019(6) 0.48133(16) 0.3459(2) 0.0551(17) Uani 1 1 d . . . . .
H65 H 0.460920 0.472345 0.349214 0.066 Uiso 1 1 calc R . . . .
C23 C 0.2700(5) 0.89551(16) -0.1936(2) 0.0519(16) Uani 1 1 d . . . . .
C61 C 0.3053(5) 0.52494(15) 0.3265(2) 0.0558(18) Uani 1 1 d . . . . .
C66 C 0.3925(6) 0.51183(17) 0.3312(2) 0.0589(18) Uani 1 1 d . . . . .
H66 H 0.444655 0.523443 0.324627 0.071 Uiso 1 1 calc R . . . .
C44 C 0.1980(6) 0.59393(19) 0.0753(2) 0.0599(19) Uani 1 1 d . . . . .
H44 H 0.222326 0.578154 0.059168 0.072 Uiso 1 1 calc R . . . .
C16 C 0.2755(5) 0.8699(2) -0.3876(2) 0.062(2) Uani 1 1 d . . . . .
C51 C 0.2851(4) 0.61175(14) 0.26150(18) 0.0420(13) Uani 1 1 d . . . . .
H51 H 0.274666 0.592984 0.246998 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2273(6) 0.95029(16) -0.1909(2) 0.0562(17) Uani 1 1 d . . . . .
O26 O 0.4532(7) 0.32645(18) 0.3868(3) 0.1123(19) Uani 1 1 d . . . . .
C39 C 0.1382(5) 0.61582(17) 0.05870(18) 0.0515(16) Uani 1 1 d . . . . .
C9 C 0.2972(4) 0.81186(14) -0.22336(18) 0.0416(13) Uani 1 1 d . . . . .
C109 C 0.4649(4) 0.37126(14) 0.78567(16) 0.0390(12) Uani 1 1 d . . . . .
H109 H 0.471445 0.375451 0.813237 0.047 Uiso 1 1 calc R . . . .
C45 C 0.2414(6) 0.64417(17) 0.2001(2) 0.0544(17) Uani 1 1 d . . . . .
C80 C 0.4297(5) 0.11595(14) 0.19273(18) 0.0432(13) Uani 1 1 d . . . . .
C125 C 0.6180(6) 0.51418(18) 0.8221(2) 0.0599(19) Uani 1 1 d . . . . .
H125 H 0.626720 0.532513 0.807007 0.072 Uiso 1 1 calc R . . . .
C96 C 0.5911(7) 0.03578(18) 0.3492(3) 0.070(2) Uani 1 1 d . . . . .
H96 H 0.584862 0.056060 0.360042 0.084 Uiso 1 1 calc R . . . .
C42 C 0.1884(5) 0.61830(17) 0.13888(19) 0.0510(16) Uani 1 1 d . . . . .
C67 C 0.3346(6) 0.43169(18) 0.3686(2) 0.0574(18) Uani 1 1 d . . . . .
C38 C 0.1123(6) 0.61516(17) 0.01470(18) 0.0520(17) Uani 1 1 d . . . . .
C40 C 0.1011(6) 0.63779(18) 0.0826(2) 0.0556(18) Uani 1 1 d . . . . .
H40 H 0.057008 0.651980 0.071599 0.067 Uiso 1 1 calc R . . . .
O46 O -0.0031(5) 0.5210(2) 0.2924(2) 0.0942(17) Uani 1 1 d D U . . .
C127 C 0.6745(5) 0.54423(18) 0.8815(3) 0.0590(18) Uani 1 1 d . . . . .
C94 C 0.6349(4) -0.01890(16) 0.3584(2) 0.0523(17) Uani 1 1 d . . . . .
C92 C 0.5916(5) 0.00179(16) 0.2943(2) 0.0528(16) Uani 1 1 d . . . . .
H92 H 0.582451 -0.001320 0.266541 0.063 Uiso 1 1 calc R . . . .
N16 N 0.1592(5) 0.50593(16) 0.1964(2) 0.0730(19) Uani 1 1 d D U . . .
C103 C 0.3669(6) 0.3629(2) 0.5762(2) 0.068(2) Uani 1 1 d . . . . .
H103 H 0.317591 0.356710 0.591563 0.081 Uiso 1 1 calc R . . . .
C75 C 0.4366(5) 0.19208(14) 0.2492(2) 0.0454(14) Uani 1 1 d . . . . .
C118 C 0.3111(7) 0.26794(18) 0.8438(3) 0.068(2) Uani 1 1 d . . . . .
H118 H 0.300397 0.288386 0.853351 0.081 Uiso 1 1 calc R . . . .
C41 C 0.1270(6) 0.63965(19) 0.1227(2) 0.0594(19) Uani 1 1 d . . . . .
H41 H 0.102641 0.655459 0.138775 0.071 Uiso 1 1 calc R . . . .
C83 C 0.3417(10) 0.1179(3) 0.0860(3) 0.111(3) Uani 1 1 d . . . . .
C98 C 0.4145(6) 0.37345(17) 0.46847(19) 0.0521(16) Uani 1 1 d . . . . .
C117 C 0.2705(6) 0.24260(19) 0.8610(3) 0.066(2) Uani 1 1 d . . . . .
H117 H 0.230951 0.246232 0.881843 0.079 Uiso 1 1 calc R . . . .
C72 C 0.4585(8) 0.2325(2) 0.2999(4) 0.097(2) Uani 1 1 d . . . . .
C43 C 0.2228(6) 0.59499(19) 0.1158(2) 0.061(2) Uani 1 1 d . . . . .
H43 H 0.263112 0.579769 0.127304 0.074 Uiso 1 1 calc R . . . .
C6 C 0.2452(6) 0.72106(17) -0.1618(3) 0.064(2) Uani 1 1 d . . . . .
H6A H 0.294664 0.718793 -0.178491 0.077 Uiso 1 1 calc R . . . .
C7 C 0.2136(6) 0.69562(17) -0.1410(3) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.241220 0.675785 -0.144126 0.076 Uiso 1 1 calc R . . . .
C93 C 0.6214(5) -0.02271(17) 0.3181(2) 0.0548(17) Uani 1 1 d . . . . .
H93 H 0.632776 -0.042439 0.306498 0.066 Uiso 1 1 calc R . . . .
C55 C 0.1977(5) 0.79826(16) 0.3451(3) 0.063(2) Uani 1 1 d . . . . .
H55 H 0.145722 0.811051 0.339520 0.076 Uiso 1 1 calc R . . . .
C86 C 0.2568(6) 0.1107(2) 0.0102(2) 0.063(2) Uani 1 1 d . . . . .
C116 C 0.2845(7) 0.2137(2) 0.8498(3) 0.069(2) Uani 1 1 d . . . . .
C82 C 0.3976(5) 0.10319(15) 0.1529(2) 0.0486(15) Uani 1 1 d . . . . .
C95 C 0.6181(7) 0.01010(18) 0.3743(3) 0.068(2) Uani 1 1 d . . . . .
H95 H 0.624395 0.013050 0.402168 0.082 Uiso 1 1 calc R . . . .
C18 C 0.1920(5) 0.8783(2) -0.4494(2) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.135596 0.879418 -0.464457 0.079 Uiso 1 1 calc R . . . .
C54 C 0.1996(6) 0.76884(17) 0.3305(3) 0.071(3) Uani 1 1 d . . . . .
H54 H 0.148340 0.760941 0.315318 0.085 Uiso 1 1 calc R . . . .
C71 C 0.5176(6) 0.24282(17) 0.3294(2) 0.0610(19) Uani 1 1 d . . . . .
H71 H 0.569290 0.230525 0.337231 0.073 Uiso 1 1 calc R . . . .
C104 C 0.3569(6) 0.3634(3) 0.5352(2) 0.073(3) Uani 1 1 d . . . . .
H104 H 0.300919 0.356908 0.522413 0.087 Uiso 1 1 calc R . . . .
C70 C 0.5035(6) 0.27102(19) 0.3483(3) 0.067(2) Uani 1 1 d . . . . .
H70 H 0.543450 0.276991 0.369989 0.081 Uiso 1 1 calc R . . . .
C29 C 0.1729(7) 0.9506(2) -0.1593(3) 0.073(2) Uani 1 1 d . . . . .
H29 H 0.149016 0.931728 -0.149402 0.087 Uiso 1 1 calc R . . . .
C87 C 0.2490(7) 0.08843(19) 0.0393(3) 0.068(2) Uani 1 1 d . . . . .
H87 H 0.212804 0.070433 0.033622 0.082 Uiso 1 1 calc R . . . .
C97 C 0.6589(5) -0.0456(2) 0.3848(3) 0.064(2) Uani 1 1 d . . . . .
C17 C 0.1932(6) 0.8709(3) -0.4094(3) 0.082(3) Uani 1 1 d . . . . .
H17 H 0.137906 0.866516 -0.397214 0.098 Uiso 1 1 calc R . . . .
C28 C 0.1534(7) 0.9785(2) -0.1420(3) 0.074(2) Uani 1 1 d . . . . .
H28 H 0.111128 0.978715 -0.121783 0.088 Uiso 1 1 calc R . . . .
C136 C 0.6836(7) 0.5392(3) 0.1946(2) 0.079(2) Uani 1 1 d D U . . .
H136 H 0.681312 0.523718 0.214654 0.095 Uiso 1 1 calc R . . . .
C88 C 0.2917(7) 0.0915(2) 0.0760(2) 0.071(2) Uani 1 1 d . . . . .
H88 H 0.286934 0.075201 0.094900 0.085 Uiso 1 1 calc R . . . .
C37 C -0.0405(6) 0.5779(2) -0.1048(3) 0.084(3) Uani 1 1 d . . . . .
H37 H -0.003597 0.563148 -0.117482 0.101 Uiso 1 1 calc R . . . .
C27 C 0.1905(7) 1.0052(2) -0.1522(3) 0.074(2) Uani 1 1 d . . . . .
C89 C 0.2072(7) 0.1076(3) -0.0294(3) 0.071(2) Uani 1 1 d . . . . .
O25 O 0.3515(7) 0.33712(19) 0.3422(3) 0.1123(19) Uani 1 1 d . . . . .
C119 C 0.2397(8) 0.1861(2) 0.8695(3) 0.073(2) Uani 1 1 d . . . . .
C114 C 0.3788(10) 0.2338(2) 0.8006(4) 0.111(5) Uani 1 1 d . . . . .
H114 H 0.413326 0.230425 0.778008 0.133 Uiso 1 1 calc R . . . .
C63 C 0.2421(6) 0.4776(2) 0.3495(4) 0.084(3) Uani 1 1 d . . . . .
H63 H 0.189788 0.465636 0.354858 0.101 Uiso 1 1 calc R . . . .
O8 O 0.2246(7) 1.0577(2) -0.1344(4) 0.161(5) Uani 1 1 d . . . B 1
C25 C 0.2620(8) 0.9778(2) -0.2051(4) 0.095(4) Uani 1 1 d . . . . .
H25 H 0.295267 0.978176 -0.228403 0.114 Uiso 1 1 calc R . . . .
C69 C 0.4342(8) 0.2902(2) 0.3364(3) 0.085(3) Uani 1 1 d . . . . .
C62 C 0.2314(7) 0.5078(2) 0.3361(4) 0.091(4) Uani 1 1 d . . . . .
H62 H 0.172167 0.516694 0.333504 0.109 Uiso 1 1 calc R . . . .
C30 C 0.1724(8) 1.0360(2) -0.1320(4) 0.087(3) Uani 1 1 d . . . . .
O45 O 0.3852(13) 0.0984(5) 0.8966(6) 0.216(7) Uani 1 1 d . U . . .
C133 C 0.1739(8) 0.53573(18) 0.1866(4) 0.091(3) Uani 1 1 d D U . . .
H133 H 0.165411 0.542304 0.159899 0.110 Uiso 1 1 calc R . . . .
C26 C 0.2463(9) 1.0046(2) -0.1841(4) 0.107(4) Uani 1 1 d . . . . .
H26 H 0.274824 1.023400 -0.191642 0.128 Uiso 1 1 calc R . . . .
C68 C 0.4147(11) 0.3194(3) 0.3568(4) 0.1123(19) Uani 1 1 d . . . . .
C134 C 0.6299(9) 0.49925(19) 0.1491(4) 0.106(4) Uani 1 1 d D U . . .
H13A H 0.665015 0.490525 0.127863 0.159 Uiso 1 1 calc GR . . . .
H13B H 0.564936 0.499270 0.140759 0.159 Uiso 1 1 calc GR . . . .
H13C H 0.639650 0.486528 0.172968 0.159 Uiso 1 1 calc GR . . . .
C31 C 0.0330(9) 1.0407(3) -0.0070(3) 0.133(2) Uani 1 1 d D . . . .
H31 H 0.095905 1.037341 -0.010847 0.160 Uiso 1 1 calc R . . . .
C115 C 0.3435(10) 0.2087(2) 0.8193(4) 0.102(4) Uani 1 1 d . . . . .
H115 H 0.358678 0.188124 0.811738 0.122 Uiso 1 1 calc R . . . .
C73 C 0.3840(8) 0.2506(2) 0.2887(4) 0.097(2) Uani 1 1 d . . . . .
H73 H 0.341420 0.243488 0.268496 0.116 Uiso 1 1 calc R . . . .
O24 O 0.1848(11) 0.3474(4) 0.3898(5) 0.216(8) Uani 1 1 d . . . . .
C131 C 0.1282(10) 0.4831(3) 0.1671(4) 0.116(4) Uani 1 1 d D U . . .
H13M H 0.107171 0.493758 0.142739 0.173 Uiso 1 1 calc GR . . . .
H13N H 0.077882 0.470953 0.177276 0.173 Uiso 1 1 calc GR . . . .
H13O H 0.178612 0.469013 0.161632 0.173 Uiso 1 1 calc GR . . . .
C135 C 0.6632(10) 0.5526(3) 0.1246(3) 0.118(4) Uani 1 1 d D U . . .
H13D H 0.601172 0.557115 0.113978 0.176 Uiso 1 1 calc GR . . . .
H13E H 0.698499 0.543421 0.103751 0.176 Uiso 1 1 calc GR . . . .
H13F H 0.692438 0.572077 0.133821 0.176 Uiso 1 1 calc GR . . . .
C85 C 0.3082(10) 0.1367(3) 0.0196(3) 0.111(3) Uani 1 1 d . . . . .
H85 H 0.315898 0.152601 0.000482 0.133 Uiso 1 1 calc R . . . .
C84 C 0.3484(10) 0.1395(3) 0.0571(3) 0.111(3) Uani 1 1 d . . . . .
H84 H 0.383247 0.157694 0.063112 0.133 Uiso 1 1 calc R . . . .
C74 C 0.3709(8) 0.2797(2) 0.3073(4) 0.097(2) Uani 1 1 d . . . . .
H74 H 0.318995 0.292024 0.299868 0.116 Uiso 1 1 calc R . . . .
C33 C 0.0613(10) 1.0247(3) 0.0623(4) 0.133(2) Uani 1 1 d D . . . .
H33A H 0.039343 1.004346 0.071111 0.200 Uiso 1 1 calc GR . . . .
H33B H 0.059776 1.039689 0.084070 0.200 Uiso 1 1 calc GR . . . .
H33C H 0.124049 1.022523 0.054156 0.200 Uiso 1 1 calc GR . . . .
C132 C 0.1765(14) 0.4948(5) 0.2366(3) 0.155(7) Uani 1 1 d D U . . .
H13P H 0.242391 0.492939 0.242296 0.233 Uiso 1 1 calc GR . . . .
H13Q H 0.147661 0.474402 0.239534 0.233 Uiso 1 1 calc GR . . . .
H13R H 0.151137 0.509677 0.255092 0.233 Uiso 1 1 calc GR . . . .
N15 N -0.0171(13) 0.4854(3) 0.3402(4) 0.0942(17) Uani 0.5 1 d D U P . .
C130 C -0.0169(16) 0.5149(4) 0.3270(3) 0.0942(17) Uani 0.5 1 d D U P . .
H130 H -0.027605 0.531464 0.344848 0.113 Uiso 0.5 1 calc R . P . .
C128 C -0.0121(17) 0.4579(4) 0.3153(6) 0.0942(17) Uani 0.5 1 d D U P . .
H12B H -0.068956 0.455781 0.299044 0.141 Uiso 0.5 1 calc GR . P . .
H12C H -0.002930 0.439382 0.332000 0.141 Uiso 0.5 1 calc GR . P . .
H12D H 0.039143 0.460092 0.298123 0.141 Uiso 0.5 1 calc GR . P . .
N20 N 0.577(2) 0.3284(8) 0.2507(9) 0.110(4) Uani 0.35 1 d . . P . .
C140 C 0.513(2) 0.3067(10) 0.2345(11) 0.110(4) Uani 0.35 1 d D . P . .
C141 C 0.661(2) 0.3203(10) 0.2678(11) 0.110(4) Uani 0.35 1 d D . P . .
H14H H 0.653101 0.305728 0.289654 0.165 Uiso 0.35 1 calc GR . P . .
H14I H 0.692702 0.339051 0.277861 0.165 Uiso 0.35 1 calc GR . P . .
H14J H 0.697622 0.310266 0.247924 0.165 Uiso 0.35 1 calc GR . P . .
C147 C 0.5053(14) 0.3687(6) 0.2017(7) 0.110(4) Uani 0.35 1 d . . P . .
H147 H 0.447372 0.361583 0.209116 0.132 Uiso 0.35 1 calc R . P . .
C142 C 0.5841(18) 0.3535(5) 0.2157(7) 0.110(4) Uani 0.35 1 d G . P . .
C143 C 0.6688(15) 0.3639(6) 0.2048(7) 0.110(4) Uani 0.35 1 d G . P . .
H143 H 0.722716 0.353514 0.214348 0.132 Uiso 0.35 1 calc R . P . .
C144 C 0.6746(14) 0.3896(6) 0.1800(7) 0.110(4) Uani 0.35 1 d G . P . .
H144 H 0.732507 0.396736 0.172531 0.132 Uiso 0.35 1 calc R . P . .
C145 C 0.5958(18) 0.4048(5) 0.1660(7) 0.110(4) Uani 0.35 1 d G . P . .
H145 H 0.599732 0.422382 0.149006 0.132 Uiso 0.35 1 calc R . P . .
C146 C 0.5111(14) 0.3944(6) 0.1768(7) 0.110(4) Uani 0.35 1 d G . P . .
H146 H 0.457164 0.404806 0.167299 0.132 Uiso 0.35 1 calc R . P . .
C129 C -0.0356(17) 0.4836(6) 0.3817(5) 0.0942(17) Uani 0.5 1 d D U P . .
H12E H 0.022171 0.482996 0.397659 0.141 Uiso 0.5 1 calc GR . P . .
H12F H -0.070505 0.464577 0.386561 0.141 Uiso 0.5 1 calc GR . P . .
H12G H -0.070842 0.501875 0.389122 0.141 Uiso 0.5 1 calc GR . P . .
C139 C 0.4224(10) 0.6348(3) 0.1188(5) 0.1206(19) Uani 1 1 d D . . . .
H139 H 0.403260 0.645021 0.141859 0.145 Uiso 1 1 calc R . . . .
N18 N 0.3992(8) 0.6482(3) 0.0851(3) 0.1206(19) Uani 1 1 d D . . . .
C137 C 0.4120(11) 0.6277(3) 0.0518(4) 0.1206(19) Uani 1 1 d D . . . .
H13G H 0.467695 0.615452 0.056730 0.181 Uiso 1 1 calc GR . . . .
H13H H 0.417268 0.640267 0.027769 0.181 Uiso 1 1 calc GR . . . .
H13I H 0.359570 0.613654 0.048220 0.181 Uiso 1 1 calc GR . . . .
C138 C 0.3340(9) 0.6737(3) 0.0838(4) 0.1206(19) Uani 1 1 d D . . . .
H13J H 0.283109 0.668478 0.100217 0.181 Uiso 1 1 calc GR . . . .
H13K H 0.310907 0.677082 0.056471 0.181 Uiso 1 1 calc GR . . . .
H13L H 0.363914 0.692744 0.093978 0.181 Uiso 1 1 calc GR . . . .
C148 C 0.105(4) 0.7085(11) 0.545(2) 0.134(8) Uani 0.2 1 d D U P . .
H14B H 0.060208 0.697392 0.527343 0.090 Uiso 0.2 1 calc GR . P . .
H14C H 0.120443 0.695853 0.568135 0.090 Uiso 0.2 1 calc GR . P . .
H14D H 0.160167 0.712367 0.530315 0.090 Uiso 0.2 1 calc GR . P . .
C155 C 0.118(4) 0.7417(9) 0.4862(11) 0.136(7) Uani 0.2 1 d D U P . .
H155 H 0.120143 0.719663 0.483282 0.164 Uiso 0.2 1 calc R . P . .
C150 C 0.091(4) 0.7548(7) 0.5213(11) 0.136(7) Uani 0.2 1 d DG U P . .
C151 C 0.088(4) 0.7870(7) 0.5256(12) 0.136(7) Uani 0.2 1 d DG U P . .
H151 H 0.069958 0.795922 0.549535 0.163 Uiso 0.2 1 calc R . P . .
C152 C 0.113(4) 0.8062(8) 0.4948(15) 0.136(7) Uani 0.2 1 d G U P . .
H152 H 0.111013 0.828241 0.497692 0.163 Uiso 0.2 1 calc R . P . .
C153 C 0.140(4) 0.7932(12) 0.4597(13) 0.136(7) Uani 0.2 1 d G U P . .
H153 H 0.156634 0.806272 0.438643 0.164 Uiso 0.2 1 calc R . P . .
C154 C 0.143(4) 0.7609(12) 0.4554(10) 0.137(7) Uani 0.2 1 d G U P . .
H154 H 0.161199 0.751983 0.431438 0.164 Uiso 0.2 1 calc R . P . .
N19 N 0.067(2) 0.7381(8) 0.5565(10) 0.136(7) Uani 0.2 1 d D U P . .
C149 C -0.031(3) 0.7434(17) 0.551(3) 0.138(8) Uani 0.2 1 d D U P . .
H14E H -0.042039 0.762159 0.535361 0.108 Uiso 0.2 1 calc GR . P . .
H14F H -0.056132 0.746116 0.577284 0.108 Uiso 0.2 1 calc GR . P . .
H14G H -0.059578 0.725366 0.537921 0.108 Uiso 0.2 1 calc GR . P . .
C32 C -0.0899(9) 1.0411(3) 0.0393(4) 0.133(2) Uani 1 1 d D . . . .
H32A H -0.114668 1.059005 0.024349 0.200 Uiso 1 1 calc GR . . . .
H32B H -0.091164 1.045400 0.067738 0.200 Uiso 1 1 calc GR . . . .
H32C H -0.126779 1.022537 0.032846 0.200 Uiso 1 1 calc GR . . . .
N4 N 0.0034(8) 1.0356(3) 0.0291(3) 0.133(2) Uani 1 1 d D . . . .
N5 N -0.1021(7) 0.7083(2) 0.0385(3) 0.129(2) Uani 1 1 d D . . . .
C34 C -0.0700(8) 0.6929(3) 0.0078(3) 0.129(2) Uani 1 1 d D . . . .
H34 H -0.007487 0.695409 0.002618 0.155 Uiso 1 1 calc R . . . .
C35 C -0.0454(8) 0.7245(3) 0.0685(4) 0.129(2) Uani 1 1 d D . . . .
H35A H 0.018907 0.721722 0.062974 0.194 Uiso 1 1 calc GR . . . .
H35B H -0.056429 0.715795 0.094570 0.194 Uiso 1 1 calc GR . . . .
H35C H -0.060537 0.746736 0.068046 0.194 Uiso 1 1 calc GR . . . .
O14 O -0.1168(7) 0.6756(2) -0.0139(3) 0.129(2) Uani 1 1 d D . . . .
C36 C -0.1941(7) 0.7030(3) 0.0505(5) 0.129(2) Uani 1 1 d D . . . .
H36A H -0.232442 0.720975 0.042769 0.194 Uiso 1 1 calc GR . . . .
H36B H -0.193238 0.700325 0.079238 0.194 Uiso 1 1 calc GR . . . .
H36C H -0.218929 0.684175 0.037483 0.194 Uiso 1 1 calc GR . . . .
O43 O 0.0691(8) 0.1861(2) 0.9733(3) 0.136(4) Uani 1 1 d . . . C 1
Cd7B Cd 0.2132(3) 0.11193(7) 0.84261(13) 0.0918(14) Uani 0.2 1 d . . P A 2


_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 O6 2.303(4) 4_576 ?
Cd2 O2 2.221(4) . ?
Cd2 O12 2.267(4) . ?
Cd2 O20 2.304(4) 4_575 ?
Cd2 O16 2.241(4) . ?
Cd2 O14 2.257(8) . ?
Cd1 O12 2.339(4) . ?
Cd1 O1 2.219(4) . ?
Cd1 O15 2.204(5) . ?
Cd1 O33 2.325(5) 4_565 ?
Cd1 O32 2.410(6) 4_565 ?
Cd1 O11 2.276(7) . ?
Cd1 C97 2.704(8) 4_565 ?
Cd3 O6 2.488(4) 4_576 ?
Cd3 O20 2.478(5) 4_575 ?
Cd3 O19 2.308(5) 4_575 ?
Cd3 O5 2.308(5) 4_576 ?
Cd3 O39 2.417(5) 1_454 ?
Cd3 O38 2.280(5) 1_454 ?
Cd3 O13 2.246(6) . ?
Cd3 C59 2.738(6) 4_575 ?
Cd3 C22 2.744(7) 4_576 ?
Cd3 C127 2.692(7) 1_454 ?
Cd4 Cd6 3.4743(6) 1_564 ?
Cd4 O44 2.238(4) 1_564 ?
Cd4 O35 2.368(5) 4_575 ?
Cd4 O23 2.325(5) 4_575 ?
Cd4 O30 2.282(6) 1_565 ?
Cd4 O9 2.198(6) . ?
Cd4 O10 2.241(9) . ?
Cd6 Cd7A 3.4474(9) . ?
Cd6 O44 2.225(4) . ?
Cd6 O35 2.452(5) 4_566 ?
Cd6 O42 2.196(5) . ?
Cd6 O29 2.333(8) 1_556 ?
Cd6 O26 2.308(9) 4_566 ?
Cd6 O43 2.298(9) . ?
Cd5 O23 2.480(6) . ?
Cd5 O34 2.158(5) . ?
Cd5 O22 2.231(6) . ?
Cd5 O26 2.601(8) . ?
Cd5 C67 2.730(8) . ?
Cd5 O25 2.169(7) . ?
Cd5 C68 2.758(11) . ?
Cd5 O24 2.356(15) . ?
Cd7A O44 2.270(5) . ?
Cd7A O41 2.241(6) . ?
Cd7A O8 2.233(8) 1_546 ?
Cd7A O45 2.217(19) . ?
O4 C15 1.213(7) . ?
O6 C22 1.272(9) . ?
O36 C105 1.215(7) . ?
O2 C1 1.251(8) . ?
O40 C112 1.205(8) . ?
O12 C37 1.255(9) . ?
O1 C1 1.248(8) . ?
O44 Cd7B 2.207(6) . ?
O20 C59 1.245(8) . ?
N13 C121 1.414(7) . ?
N13 C120 1.362(8) . ?
O21 C60 1.217(7) . ?
O16 C38 1.247(9) . ?
N12 C102 1.428(8) . ?
N12 C105 1.371(7) . ?
O35 C98 1.284(9) . ?
O23 C67 1.287(9) . ?
O19 C59 1.239(8) . ?
N1 C5 1.410(8) . ?
N1 C8 1.364(8) . ?
N11 C91 1.423(8) . ?
N11 C90 1.333(8) . ?
O15 C38 1.242(9) . ?
N7 C53 1.424(8) . ?
N7 C52 1.353(8) . ?
O5 C22 1.253(9) . ?
O27 C75 1.219(8) . ?
O39 C127 1.257(10) . ?
N8 C60 1.354(8) . ?
N8 C61 1.421(8) . ?
N14 C112 1.368(8) . ?
N14 C113 1.418(8) . ?
O33 C97 1.275(11) . ?
O30 C89 1.222(11) . ?
O3 C8 1.200(8) . ?
N3 C23 1.335(9) . ?
N3 C24 1.432(9) . ?
O48 C136 1.225(11) . ?
O49 C139 1.230(2) . ?
O28 C82 1.227(8) . ?
O38 C127 1.241(11) . ?
O37 C120 1.214(8) . ?
O13 C37 1.207(10) . ?
O34 C98 1.240(10) . ?
C107 C108 1.380(8) . ?
C107 C106 1.388(8) . ?
N6 C45 1.341(9) . ?
N6 C42 1.419(8) . ?
C108 C120 1.501(8) . ?
C108 C109 1.386(8) . ?
O9 C30 1.245(13) . ?
C12 C11 1.367(9) . ?
C12 C13 1.393(9) . ?
C106 C105 1.504(8) . ?
C106 C111 1.399(8) . ?
C102 C101 1.386(9) . ?
C102 C103 1.370(11) . ?
C112 C110 1.494(8) . ?
N9 C75 1.335(8) . ?
N9 C72 1.417(10) . ?
O7 C23 1.216(9) . ?
O18 C52 1.201(8) . ?
C121 C126 1.390(9) . ?
C121 C122 1.375(9) . ?
C11 C10 1.380(9) . ?
C11 C23 1.524(9) . ?
O32 C97 1.251(11) . ?
O47 C133 1.259(12) . ?
C53 C58 1.360(9) . ?
C53 C54 1.408(10) . ?
N2 C15 1.364(9) . ?
N2 C16 1.416(9) . ?
C5 C4 1.384(9) . ?
C5 C6 1.392(9) . ?
C60 C50 1.482(8) . ?
C13 C15 1.497(8) . ?
C13 C14 1.395(8) . ?
O42 C119 1.210(12) . ?
C111 C110 1.394(8) . ?
C58 C57 1.423(8) . ?
C91 C96 1.337(11) . ?
C91 C92 1.398(10) . ?
O31 C90 1.208(9) . ?
O17 C45 1.227(9) . ?
C47 C46 1.402(8) . ?
C47 C48 1.381(9) . ?
C10 C9 1.379(9) . ?
N10 C83 1.395(11) . ?
N10 C82 1.341(9) . ?
C19 C20 1.384(10) . ?
C19 C22 1.486(9) . ?
C19 C18 1.388(10) . ?
C49 C50 1.384(8) . ?
C49 C48 1.398(9) . ?
C90 C78 1.509(9) . ?
C50 C51 1.401(8) . ?
C81 C76 1.399(9) . ?
C81 C80 1.393(8) . ?
O22 C67 1.239(11) . ?
C57 C56 1.359(9) . ?
C124 C123 1.380(10) . ?
C124 C125 1.353(11) . ?
C124 C127 1.499(9) . ?
C2 C1 1.509(8) . ?
C2 C3 1.367(9) . ?
C2 C7 1.375(10) . ?
C46 C51 1.387(9) . ?
C46 C45 1.502(9) . ?
C48 C52 1.500(8) . ?
C126 C125 1.375(10) . ?
C59 C56 1.504(8) . ?
C100 C101 1.376(9) . ?
C100 C99 1.361(10) . ?
C79 C78 1.381(9) . ?
C79 C80 1.385(9) . ?
C78 C77 1.404(8) . ?
C4 C3 1.379(9) . ?
C77 C76 1.367(9) . ?
C20 C21 1.392(9) . ?
O41 C119 1.292(13) . ?
O41 Cd7B 2.262(8) . ?
C110 C109 1.395(8) . ?
C21 C16 1.370(11) . ?
O10 C31 1.230(2) . ?
C56 C55 1.396(9) . ?
N17 C136 1.339(2) . ?
N17 C134 1.449(2) . ?
N17 C135 1.449(2) . ?
C76 C75 1.515(8) . ?
C99 C98 1.499(9) . ?
C99 C104 1.393(11) . ?
C64 C65 1.358(12) . ?
C64 C67 1.474(10) . ?
C64 C63 1.386(12) . ?
C14 C9 1.395(8) . ?
C122 C123 1.374(9) . ?
C8 C9 1.510(8) . ?
O29 C89 1.258(11) . ?
C113 C118 1.348(11) . ?
C113 C114 1.376(12) . ?
C65 C66 1.401(10) . ?
C61 C66 1.400(11) . ?
C61 C62 1.365(13) . ?
C44 C39 1.383(10) . ?
C44 C43 1.400(10) . ?
C16 C17 1.383(13) . ?
C24 C29 1.372(11) . ?
C24 C25 1.379(12) . ?
O26 C68 1.175(15) . ?
C39 C38 1.517(8) . ?
C39 C40 1.374(10) . ?
C80 C82 1.506(8) . ?
C96 C95 1.434(10) . ?
C42 C41 1.377(10) . ?
C42 C43 1.381(10) . ?
C40 C41 1.393(10) . ?
O46 C130 1.230(2) . ?
C94 C93 1.380(11) . ?
C94 C95 1.382(12) . ?
C94 C97 1.481(10) . ?
C92 C93 1.380(10) . ?
N16 C133 1.340(2) . ?
N16 C131 1.449(2) . ?
N16 C132 1.450(2) . ?
C103 C104 1.388(10) . ?
C118 C117 1.383(10) . ?
C83 C88 1.381(13) . ?
C83 C84 1.352(13) . ?
C117 C116 1.312(13) . ?
C72 C71 1.362(12) . ?
C72 C73 1.378(14) . ?
C6 C7 1.389(10) . ?
C55 C54 1.355(10) . ?
C86 C87 1.381(11) . ?
C86 C89 1.496(11) . ?
C86 C85 1.373(13) . ?
C116 C119 1.525(11) . ?
C116 C115 1.401(14) . ?
C18 C17 1.389(11) . ?
C71 C70 1.387(10) . ?
C70 C69 1.352(13) . ?
C29 C28 1.366(12) . ?
C87 C88 1.368(11) . ?
C28 C27 1.320(13) . ?
C27 C30 1.515(12) . ?
C27 C26 1.391(15) . ?
O25 C68 1.276(16) . ?
C114 C115 1.364(13) . ?
C63 C62 1.375(12) . ?
O8 C30 1.209(13) . ?
C25 C26 1.378(14) . ?
C69 C68 1.467(12) . ?
C69 C74 1.394(14) . ?
C31 N4 1.340(2) . ?
C73 C74 1.415(12) . ?
C85 C84 1.375(13) . ?
C33 N4 1.449(2) . ?
N15 C130 1.341(2) . ?
N15 C128 1.450(2) . ?
N15 C129 1.450(2) . ?
N20 C140 1.41(4) . ?
N20 C141 1.39(4) . ?
N20 C142 1.61(4) . ?
C147 C142 1.3900 . ?
C147 C146 1.3900 . ?
C142 C143 1.3900 . ?
C143 C144 1.3900 . ?
C144 C145 1.3900 . ?
C145 C146 1.3900 . ?
C139 N18 1.305(16) . ?
N18 C137 1.451(2) . ?
N18 C138 1.451(2) . ?
C148 N19 1.450(2) . ?
C155 C150 1.3900 . ?
C155 C154 1.3900 . ?
C150 C151 1.3900 . ?
C150 N19 1.452(2) . ?
C151 C152 1.3900 . ?
C152 C153 1.3900 . ?
C153 C154 1.3900 . ?
N19 C149 1.450(2) . ?
C32 N4 1.450(2) . ?
N5 C34 1.339(2) . ?
N5 C35 1.451(2) . ?
N5 C36 1.450(2) . ?
C34 O14 1.229(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
O6 Cd2 O20 82.69(17) 4_576 4_575 ?
O2 Cd2 O6 172.94(17) . 4_576 ?
O2 Cd2 O12 97.16(17) . . ?
O2 Cd2 O20 90.35(18) . 4_575 ?
O2 Cd2 O16 92.78(19) . . ?
O2 Cd2 O14 91.3(3) . . ?
O12 Cd2 O6 84.17(15) . 4_576 ?
O12 Cd2 O20 90.94(18) . 4_575 ?
O16 Cd2 O6 94.06(18) . 4_576 ?
O16 Cd2 O12 93.67(19) . . ?
O16 Cd2 O20 174.1(2) . 4_575 ?
O16 Cd2 O14 86.3(3) . . ?
O14 Cd2 O6 87.4(3) . 4_576 ?
O14 Cd2 O12 171.5(3) . . ?
O14 Cd2 O20 88.6(3) . 4_575 ?
O12 Cd1 O32 88.2(2) . 4_565 ?
O12 Cd1 C97 84.36(19) . 4_565 ?
O1 Cd1 O12 87.52(18) . . ?
O1 Cd1 O33 96.3(2) . 4_565 ?
O1 Cd1 O32 151.6(2) . 4_565 ?
O1 Cd1 O11 86.3(3) . . ?
O1 Cd1 C97 124.0(3) . 4_565 ?
O15 Cd1 O12 94.7(2) . . ?
O15 Cd1 O1 112.6(2) . . ?
O15 Cd1 O33 151.0(2) . 4_565 ?
O15 Cd1 O32 95.7(2) . 4_565 ?
O15 Cd1 O11 89.2(3) . . ?
O15 Cd1 C97 123.2(3) . 4_565 ?
O33 Cd1 O12 87.07(18) 4_565 . ?
O33 Cd1 O32 55.4(2) 4_565 4_565 ?
O33 Cd1 C97 28.1(3) 4_565 4_565 ?
O32 Cd1 C97 27.6(3) 4_565 4_565 ?
O11 Cd1 O12 173.6(2) . . ?
O11 Cd1 O33 92.0(3) . 4_565 ?
O11 Cd1 O32 96.5(3) . 4_565 ?
O11 Cd1 C97 97.8(3) . 4_565 ?
O6 Cd3 C59 96.39(16) 4_576 4_575 ?
O6 Cd3 C22 27.58(19) 4_576 4_576 ?
O6 Cd3 C127 127.4(2) 4_576 1_454 ?
O20 Cd3 O6 75.57(14) 4_575 4_576 ?
O20 Cd3 C59 27.04(18) 4_575 4_575 ?
O20 Cd3 C22 86.29(18) 4_575 4_576 ?
O20 Cd3 C127 151.7(2) 4_575 1_454 ?
O19 Cd3 O6 116.73(16) 4_575 4_576 ?
O19 Cd3 O20 53.75(16) 4_575 4_575 ?
O19 Cd3 O39 137.4(2) 4_575 1_454 ?
O19 Cd3 C59 26.72(18) 4_575 4_575 ?
O19 Cd3 C22 106.9(2) 4_575 4_576 ?
O19 Cd3 C127 113.9(2) 4_575 1_454 ?
O5 Cd3 O6 54.56(17) 4_576 4_576 ?
O5 Cd3 O20 98.26(19) 4_576 4_575 ?
O5 Cd3 O19 94.7(2) 4_576 4_575 ?
O5 Cd3 O39 89.3(2) 4_576 1_454 ?
O5 Cd3 C59 97.0(2) 4_576 4_575 ?
O5 Cd3 C22 27.0(2) 4_576 4_576 ?
O5 Cd3 C127 108.7(2) 4_576 1_454 ?
O39 Cd3 O6 99.99(17) 1_454 4_576 ?
O39 Cd3 O20 166.2(2) 1_454 4_575 ?
O39 Cd3 C59 163.1(2) 1_454 4_575 ?
O39 Cd3 C22 95.62(19) 1_454 4_576 ?
O39 Cd3 C127 27.8(2) 1_454 1_454 ?
O38 Cd3 O6 154.27(19) 1_454 4_576 ?
O38 Cd3 O20 126.8(2) 1_454 4_575 ?
O38 Cd3 O19 88.7(2) 1_454 4_575 ?
O38 Cd3 O5 123.8(2) 1_454 4_576 ?
O38 Cd3 O39 55.1(2) 1_454 1_454 ?
O38 Cd3 C59 109.0(2) 1_454 4_575 ?
O38 Cd3 C22 145.2(2) 1_454 4_576 ?
O38 Cd3 C127 27.3(3) 1_454 1_454 ?
O13 Cd3 O6 86.05(19) . 4_576 ?
O13 Cd3 O20 82.4(2) . 4_575 ?
O13 Cd3 O19 117.3(3) . 4_575 ?
O13 Cd3 O5 138.3(2) . 4_576 ?
O13 Cd3 O39 84.3(3) . 1_454 ?
O13 Cd3 O38 85.1(2) . 1_454 ?
O13 Cd3 C59 100.9(3) . 4_575 ?
O13 Cd3 C22 112.8(2) . 4_576 ?
O13 Cd3 C127 83.1(2) . 1_454 ?
C59 Cd3 C22 97.04(19) 4_575 4_576 ?
C127 Cd3 C59 136.2(2) 1_454 4_575 ?
C127 Cd3 C22 121.8(2) 1_454 4_576 ?
O44 Cd4 Cd6 38.75(11) 1_564 1_564 ?
O44 Cd4 O35 79.19(16) 1_564 4_575 ?
O44 Cd4 O23 82.86(19) 1_564 4_575 ?
O44 Cd4 O30 95.3(2) 1_564 1_565 ?
O44 Cd4 O10 164.9(3) 1_564 . ?
O35 Cd4 Cd6 44.84(12) 4_575 1_564 ?
O23 Cd4 Cd6 95.31(12) 4_575 1_564 ?
O23 Cd4 O35 82.85(18) 4_575 4_575 ?
O30 Cd4 Cd6 75.83(17) 1_565 1_564 ?
O30 Cd4 O35 84.3(2) 1_565 4_575 ?
O30 Cd4 O23 167.1(2) 1_565 4_575 ?
O9 Cd4 Cd6 135.7(2) . 1_564 ?
O9 Cd4 O44 101.6(2) . 1_564 ?
O9 Cd4 O35 179.0(2) . 4_575 ?
O9 Cd4 O23 97.8(2) . 4_575 ?
O9 Cd4 O30 95.0(2) . 1_565 ?
O9 Cd4 O10 93.4(4) . . ?
O10 Cd4 Cd6 127.4(3) . 1_564 ?
O10 Cd4 O35 85.8(3) . 4_575 ?
O10 Cd4 O23 94.6(3) . 4_575 ?
O10 Cd4 O30 83.9(3) . 1_565 ?
Cd7A Cd6 Cd4 61.983(17) . 1_546 ?
O44 Cd6 Cd4 39.02(11) . 1_546 ?
O44 Cd6 Cd7A 40.41(13) . . ?
O44 Cd6 O35 77.65(16) . 4_566 ?
O44 Cd6 O29 81.1(3) . 1_556 ?
O44 Cd6 O26 90.5(3) . 4_566 ?
O44 Cd6 O43 158.9(3) . . ?
O35 Cd6 Cd4 42.93(11) 4_566 1_546 ?
O35 Cd6 Cd7A 104.33(11) 4_566 . ?
O42 Cd6 Cd4 140.7(2) . 1_546 ?
O42 Cd6 Cd7A 79.3(2) . . ?
O42 Cd6 O44 105.7(2) . . ?
O42 Cd6 O35 176.3(2) . 4_566 ?
O42 Cd6 O29 92.2(3) . 1_556 ?
O42 Cd6 O26 98.4(3) . 4_566 ?
O42 Cd6 O43 94.3(3) . . ?
O29 Cd6 Cd4 69.8(2) 1_556 1_546 ?
O29 Cd6 Cd7A 51.8(3) 1_556 . ?
O29 Cd6 O35 89.8(2) 1_556 4_566 ?
O26 Cd6 Cd4 98.3(2) 4_566 1_546 ?
O26 Cd6 Cd7A 124.6(3) 4_566 . ?
O26 Cd6 O35 80.0(2) 4_566 4_566 ?
O26 Cd6 O29 168.0(3) 4_566 1_556 ?
O43 Cd6 Cd4 119.9(2) . 1_546 ?
O43 Cd6 Cd7A 142.0(3) . . ?
O43 Cd6 O35 82.6(2) . 4_566 ?
O43 Cd6 O29 91.6(4) . 1_556 ?
O43 Cd6 O26 93.3(4) . 4_566 ?
O23 Cd5 O26 105.2(3) . . ?
O23 Cd5 C67 28.1(2) . . ?
O23 Cd5 C68 111.7(4) . . ?
O34 Cd5 O23 101.8(2) . . ?
O34 Cd5 O22 107.4(3) . . ?
O34 Cd5 O26 90.9(3) . . ?
O34 Cd5 C67 107.0(2) . . ?
O34 Cd5 O25 135.6(3) . . ?
O34 Cd5 C68 112.1(4) . . ?
O34 Cd5 O24 88.4(5) . . ?
O22 Cd5 O23 54.6(2) . . ?
O22 Cd5 O26 154.6(3) . . ?
O22 Cd5 C67 26.6(2) . . ?
O22 Cd5 C68 140.2(4) . . ?
O22 Cd5 O24 89.0(4) . . ?
O26 Cd5 C67 131.5(3) . . ?
O26 Cd5 C68 25.1(3) . . ?
C67 Cd5 C68 129.9(4) . . ?
O25 Cd5 O23 110.0(3) . . ?
O25 Cd5 O22 116.1(4) . . ?
O25 Cd5 O26 51.7(3) . . ?
O25 Cd5 C67 115.7(3) . . ?
O25 Cd5 C68 26.7(4) . . ?
O25 Cd5 O24 84.1(6) . . ?
O24 Cd5 O23 143.7(4) . . ?
O24 Cd5 O26 109.5(5) . . ?
O24 Cd5 C67 115.6(4) . . ?
O24 Cd5 C68 95.9(6) . . ?
O44 Cd7A Cd6 39.44(11) . . ?
O41 Cd7A Cd6 69.1(2) . . ?
O41 Cd7A O44 94.2(3) . . ?
O8 Cd7A Cd6 124.5(3) 1_546 . ?
O8 Cd7A O44 91.0(3) 1_546 . ?
O8 Cd7A O41 159.7(5) 1_546 . ?
O45 Cd7A Cd6 127.2(5) . . ?
O45 Cd7A O44 157.0(5) . . ?
O45 Cd7A O41 95.2(6) . . ?
O45 Cd7A O8 87.4(6) . 1_546 ?
Cd2 O6 Cd3 97.43(14) 4_675 4_675 ?
C22 O6 Cd2 129.3(4) . 4_675 ?
C22 O6 Cd3 87.5(4) . 4_675 ?
C1 O2 Cd2 130.0(4) . . ?
Cd2 O12 Cd1 105.08(16) . . ?
C37 O12 Cd2 128.5(5) . . ?
C37 O12 Cd1 125.8(5) . . ?
C1 O1 Cd1 140.8(4) . . ?
Cd4 O44 Cd7A 104.5(2) 1_546 . ?
Cd6 O44 Cd4 102.24(17) . 1_546 ?
Cd6 O44 Cd7A 100.15(19) . . ?
Cd7B O44 Cd6 114.9(2) . . ?
Cd2 O20 Cd3 97.69(16) 4_676 4_676 ?
C59 O20 Cd2 157.4(5) . 4_676 ?
C59 O20 Cd3 88.2(4) . 4_676 ?
C120 N13 C121 127.6(5) . . ?
C38 O16 Cd2 140.2(5) . . ?
C105 N12 C102 124.7(5) . . ?
Cd4 O35 Cd6 92.23(17) 4_676 4_665 ?
C98 O35 Cd4 135.6(4) . 4_676 ?
C98 O35 Cd6 131.6(4) . 4_665 ?
Cd4 O23 Cd5 110.75(18) 4_676 . ?
C67 O23 Cd4 145.7(5) . 4_676 ?
C67 O23 Cd5 86.8(5) . . ?
C59 O19 Cd3 96.4(4) . 4_676 ?
C8 N1 C5 127.7(5) . . ?
C90 N11 C91 126.2(6) . . ?
C38 O15 Cd1 126.1(5) . . ?
C52 N7 C53 127.4(5) . . ?
C22 O5 Cd3 96.3(4) . 4_675 ?
C127 O39 Cd3 88.4(5) . 1_656 ?
C60 N8 C61 124.8(6) . . ?
C112 N14 C113 126.8(6) . . ?
C97 O33 Cd1 92.7(5) . 4_666 ?
C89 O30 Cd4 126.8(6) . 1_545 ?
C23 N3 C24 123.1(6) . . ?
C127 O38 Cd3 95.2(5) . 1_656 ?
C37 O13 Cd3 134.4(5) . . ?
C98 O34 Cd5 113.5(5) . . ?
C108 C107 C106 121.6(5) . . ?
C45 N6 C42 124.3(6) . . ?
C107 C108 C120 115.7(5) . . ?
C107 C108 C109 119.1(5) . . ?
C109 C108 C120 125.2(5) . . ?
C30 O9 Cd4 126.6(6) . . ?
C11 C12 C13 120.0(6) . . ?
C107 C106 C105 123.5(5) . . ?
C107 C106 C111 119.0(5) . . ?
C111 C106 C105 117.2(5) . . ?
C101 C102 N12 117.6(6) . . ?
C103 C102 N12 121.2(6) . . ?
C103 C102 C101 121.0(6) . . ?
O40 C112 N14 122.5(6) . . ?
O40 C112 C110 121.1(6) . . ?
N14 C112 C110 116.4(5) . . ?
C75 N9 C72 125.5(6) . . ?
C126 C121 N13 123.6(6) . . ?
C122 C121 N13 118.2(6) . . ?
C122 C121 C126 118.2(6) . . ?
O36 C105 N12 123.5(5) . . ?
O36 C105 C106 122.3(5) . . ?
N12 C105 C106 114.3(5) . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 C23 123.8(6) . . ?
C10 C11 C23 115.8(6) . . ?
C97 O32 Cd1 89.4(5) . 4_666 ?
C58 C53 N7 122.8(6) . . ?
C58 C53 C54 120.1(6) . . ?
C54 C53 N7 117.1(5) . . ?
C15 N2 C16 125.2(6) . . ?
C4 C5 N1 116.9(6) . . ?
C4 C5 C6 119.7(6) . . ?
C6 C5 N1 123.4(6) . . ?
O21 C60 N8 122.4(6) . . ?
O21 C60 C50 121.7(5) . . ?
N8 C60 C50 116.0(5) . . ?
C12 C13 C15 121.5(5) . . ?
C12 C13 C14 119.9(5) . . ?
C14 C13 C15 118.6(5) . . ?
N13 C120 C108 116.6(5) . . ?
O37 C120 N13 123.3(6) . . ?
O37 C120 C108 120.0(6) . . ?
C119 O42 Cd6 125.6(6) . . ?
C110 C111 C106 119.8(5) . . ?
C53 C58 C57 118.8(6) . . ?
C96 C91 N11 123.9(7) . . ?
C96 C91 C92 119.4(7) . . ?
C92 C91 N11 116.6(6) . . ?
C48 C47 C46 120.6(6) . . ?
C11 C10 C9 120.3(6) . . ?
C82 N10 C83 127.2(7) . . ?
C20 C19 C22 121.5(6) . . ?
C20 C19 C18 119.0(6) . . ?
C18 C19 C22 119.5(7) . . ?
C50 C49 C48 120.9(5) . . ?
N11 C90 C78 117.0(6) . . ?
O31 C90 N11 124.2(6) . . ?
O31 C90 C78 118.8(6) . . ?
C49 C50 C60 117.2(5) . . ?
C49 C50 C51 119.5(6) . . ?
C51 C50 C60 123.0(5) . . ?
C80 C81 C76 120.4(6) . . ?
C67 O22 Cd5 99.8(5) . . ?
C56 C57 C58 120.8(5) . . ?
C123 C124 C127 121.1(7) . . ?
C125 C124 C123 117.4(6) . . ?
C125 C124 C127 121.5(7) . . ?
C3 C2 C1 121.4(6) . . ?
C3 C2 C7 118.8(6) . . ?
C7 C2 C1 119.8(6) . . ?
C47 C46 C45 116.3(6) . . ?
C51 C46 C47 119.6(6) . . ?
C51 C46 C45 124.1(5) . . ?
C47 C48 C49 119.3(6) . . ?
C47 C48 C52 122.4(6) . . ?
C49 C48 C52 118.1(5) . . ?
C125 C126 C121 119.3(7) . . ?
O2 C1 C2 116.1(6) . . ?
O1 C1 O2 125.8(5) . . ?
O1 C1 C2 118.1(6) . . ?
O20 C59 Cd3 64.8(3) . 4_676 ?
O20 C59 C56 118.3(6) . . ?
O19 C59 Cd3 56.9(3) . 4_676 ?
O19 C59 O20 121.6(6) . . ?
O19 C59 C56 119.9(6) . . ?
C56 C59 Cd3 176.3(4) . 4_676 ?
C99 C100 C101 121.9(6) . . ?
O4 C15 N2 124.3(6) . . ?
O4 C15 C13 121.3(5) . . ?
N2 C15 C13 114.4(5) . . ?
C78 C79 C80 120.9(6) . . ?
C79 C78 C90 125.5(6) . . ?
C79 C78 C77 119.0(6) . . ?
C77 C78 C90 115.4(5) . . ?
C3 C4 C5 119.6(6) . . ?
C76 C77 C78 121.0(6) . . ?
C100 C101 C102 118.8(6) . . ?
C19 C20 C21 121.1(6) . . ?
C119 O41 Cd7A 137.5(7) . . ?
C119 O41 Cd7B 136.8(8) . . ?
C111 C110 C112 123.8(5) . . ?
C109 C110 C112 116.0(5) . . ?
C109 C110 C111 119.9(5) . . ?
C16 C21 C20 118.9(7) . . ?
C31 O10 Cd4 119.0(8) . . ?
C57 C56 C59 120.9(6) . . ?
C57 C56 C55 119.5(6) . . ?
C55 C56 C59 119.6(6) . . ?
C2 C3 C4 121.6(6) . . ?
O6 C22 Cd3 64.9(3) . 4_675 ?
O6 C22 C19 119.2(6) . . ?
O5 C22 Cd3 56.7(3) . 4_675 ?
O5 C22 O6 121.6(6) . . ?
O5 C22 C19 119.2(6) . . ?
C19 C22 Cd3 175.9(5) . 4_675 ?
C136 N17 C134 119.2(9) . . ?
C136 N17 C135 122.3(9) . . ?
C135 N17 C134 118.5(9) . . ?
C81 C76 C75 116.7(5) . . ?
C77 C76 C81 119.3(5) . . ?
C77 C76 C75 123.9(6) . . ?
C100 C99 C98 122.3(6) . . ?
C100 C99 C104 118.6(6) . . ?
C104 C99 C98 119.1(7) . . ?
C65 C64 C67 122.7(7) . . ?
C65 C64 C63 118.7(7) . . ?
C63 C64 C67 118.4(8) . . ?
N7 C52 C48 114.1(5) . . ?
O18 C52 N7 124.8(6) . . ?
O18 C52 C48 121.2(6) . . ?
C13 C14 C9 119.2(6) . . ?
C123 C122 C121 120.9(6) . . ?
N1 C8 C9 113.3(5) . . ?
O3 C8 N1 125.3(6) . . ?
O3 C8 C9 121.4(6) . . ?
C89 O29 Cd6 125.8(7) . 1_554 ?
C122 C123 C124 121.1(7) . . ?
C118 C113 N14 125.0(7) . . ?
C118 C113 C114 117.5(7) . . ?
C114 C113 N14 117.4(7) . . ?
C64 C65 C66 121.1(7) . . ?
N3 C23 C11 116.1(6) . . ?
O7 C23 N3 124.1(7) . . ?
O7 C23 C11 119.7(6) . . ?
C66 C61 N8 120.6(7) . . ?
C62 C61 N8 119.9(7) . . ?
C62 C61 C66 119.4(7) . . ?
C61 C66 C65 119.1(8) . . ?
C39 C44 C43 120.1(7) . . ?
C21 C16 N2 122.3(8) . . ?
C21 C16 C17 121.1(7) . . ?
C17 C16 N2 116.4(7) . . ?
C46 C51 C50 120.1(5) . . ?
C29 C24 N3 122.4(6) . . ?
C29 C24 C25 120.3(8) . . ?
C25 C24 N3 117.2(7) . . ?
Cd6 O26 Cd5 110.6(3) 4_665 . ?
C68 O26 Cd6 145.9(11) . 4_665 ?
C68 O26 Cd5 85.0(8) . . ?
C44 C39 C38 120.4(6) . . ?
C40 C39 C44 119.3(6) . . ?
C40 C39 C38 120.3(6) . . ?
C10 C9 C14 119.8(5) . . ?
C10 C9 C8 124.2(5) . . ?
C14 C9 C8 116.0(6) . . ?
C108 C109 C110 120.5(5) . . ?
N6 C45 C46 117.9(6) . . ?
O17 C45 N6 122.0(6) . . ?
O17 C45 C46 120.0(7) . . ?
C81 C80 C82 123.0(6) . . ?
C79 C80 C81 119.2(6) . . ?
C79 C80 C82 117.6(5) . . ?
C124 C125 C126 123.0(7) . . ?
C91 C96 C95 119.9(7) . . ?
C41 C42 N6 121.6(6) . . ?
C41 C42 C43 120.5(6) . . ?
C43 C42 N6 117.8(6) . . ?
O23 C67 Cd5 65.1(4) . . ?
O23 C67 C64 120.0(8) . . ?
O22 C67 Cd5 53.6(4) . . ?
O22 C67 O23 118.7(7) . . ?
O22 C67 C64 121.3(7) . . ?
C64 C67 Cd5 174.4(6) . . ?
O16 C38 C39 116.8(6) . . ?
O15 C38 O16 126.9(6) . . ?
O15 C38 C39 116.3(7) . . ?
C39 C40 C41 121.2(6) . . ?
O39 C127 Cd3 63.8(4) . 1_656 ?
O39 C127 C124 120.5(7) . . ?
O38 C127 Cd3 57.5(4) . 1_656 ?
O38 C127 O39 121.2(7) . . ?
O38 C127 C124 118.3(7) . . ?
C124 C127 Cd3 173.4(6) . 1_656 ?
C93 C94 C95 118.3(6) . . ?
C93 C94 C97 121.6(7) . . ?
C95 C94 C97 120.0(8) . . ?
C93 C92 C91 120.9(7) . . ?
C133 N16 C131 121.6(10) . . ?
C133 N16 C132 121.4(11) . . ?
C131 N16 C132 116.9(11) . . ?
C102 C103 C104 118.9(7) . . ?
O27 C75 N9 123.2(6) . . ?
O27 C75 C76 120.6(6) . . ?
N9 C75 C76 116.1(5) . . ?
C113 C118 C117 120.5(8) . . ?
C42 C41 C40 119.2(7) . . ?
C88 C83 N10 124.3(8) . . ?
C84 C83 N10 119.3(9) . . ?
C84 C83 C88 116.3(9) . . ?
O35 C98 C99 118.3(7) . . ?
O34 C98 O35 122.8(6) . . ?
O34 C98 C99 118.9(7) . . ?
C116 C117 C118 122.7(8) . . ?
C71 C72 N9 118.6(8) . . ?
C71 C72 C73 118.9(8) . . ?
C73 C72 N9 122.3(8) . . ?
C42 C43 C44 119.6(7) . . ?
C7 C6 C5 119.0(7) . . ?
C2 C7 C6 121.3(6) . . ?
C94 C93 C92 120.8(7) . . ?
C54 C55 C56 120.5(6) . . ?
C87 C86 C89 121.4(8) . . ?
C85 C86 C87 117.5(7) . . ?
C85 C86 C89 120.9(8) . . ?
C117 C116 C119 121.8(9) . . ?
C117 C116 C115 118.0(8) . . ?
C115 C116 C119 120.2(9) . . ?
O28 C82 N10 124.4(6) . . ?
O28 C82 C80 118.3(6) . . ?
N10 C82 C80 117.3(6) . . ?
C94 C95 C96 120.5(8) . . ?
C19 C18 C17 120.3(8) . . ?
C55 C54 C53 120.4(6) . . ?
C72 C71 C70 121.1(8) . . ?
C103 C104 C99 120.8(7) . . ?
C69 C70 C71 121.4(8) . . ?
C28 C29 C24 119.1(8) . . ?
C88 C87 C86 122.0(8) . . ?
O33 C97 Cd1 59.2(4) . 4_666 ?
O33 C97 C94 118.3(8) . . ?
O32 C97 Cd1 63.0(4) . 4_666 ?
O32 C97 O33 121.2(7) . . ?
O32 C97 C94 120.4(8) . . ?
C94 C97 Cd1 166.5(5) . 4_666 ?
C16 C17 C18 119.5(8) . . ?
C27 C28 C29 123.3(9) . . ?
O48 C136 N17 123.5(9) . . ?
C87 C88 C83 120.7(8) . . ?
O13 C37 O12 130.8(7) . . ?
C28 C27 C30 123.6(9) . . ?
C28 C27 C26 116.9(8) . . ?
C26 C27 C30 119.5(9) . . ?
O30 C89 O29 125.6(8) . . ?
O30 C89 C86 118.4(8) . . ?
O29 C89 C86 116.0(9) . . ?
C68 O25 Cd5 103.4(7) . . ?
O42 C119 O41 127.9(8) . . ?
O42 C119 C116 117.2(9) . . ?
O41 C119 C116 114.9(9) . . ?
C115 C114 C113 121.7(9) . . ?
C62 C63 C64 121.2(9) . . ?
C30 O8 Cd7A 145.3(9) . 1_564 ?
C26 C25 C24 117.2(10) . . ?
C70 C69 C68 122.9(10) . . ?
C70 C69 C74 118.5(7) . . ?
C74 C69 C68 118.0(10) . . ?
C61 C62 C63 120.4(9) . . ?
O9 C30 C27 115.6(8) . . ?
O8 C30 O9 123.4(10) . . ?
O8 C30 C27 120.7(11) . . ?
O47 C133 N16 119.6(10) . . ?
C25 C26 C27 122.7(9) . . ?
O26 C68 Cd5 69.9(6) . . ?
O26 C68 O25 119.2(10) . . ?
O26 C68 C69 121.8(12) . . ?
O25 C68 Cd5 49.9(5) . . ?
O25 C68 C69 118.9(11) . . ?
C69 C68 Cd5 164.7(10) . . ?
O10 C31 N4 124.5(12) . . ?
C114 C115 C116 119.3(9) . . ?
C72 C73 C74 119.9(9) . . ?
C86 C85 C84 119.1(9) . . ?
C83 C84 C85 124.3(10) . . ?
C69 C74 C73 119.9(9) . . ?
C130 N15 C128 124.8(16) . . ?
C130 N15 C129 112.2(14) . . ?
C129 N15 C128 122.5(17) . . ?
O46 C130 N15 121.4(15) . . ?
C140 N20 C142 103(2) . . ?
C141 N20 C140 124(3) . . ?
C141 N20 C142 112(3) . . ?
C142 C147 C146 120.0 . . ?
C147 C142 N20 118(2) . . ?
C143 C142 N20 121(2) . . ?
C143 C142 C147 120.0 . . ?
C142 C143 C144 120.0 . . ?
C145 C144 C143 120.0 . . ?
C144 C145 C146 120.0 . . ?
C145 C146 C147 120.0 . . ?
O49 C139 N18 127.7(14) . . ?
C139 N18 C137 112.1(11) . . ?
C139 N18 C138 119.8(12) . . ?
C137 N18 C138 123.0(12) . . ?
C150 C155 C154 120.0 . . ?
C155 C150 N19 126.7(11) . . ?
C151 C150 C155 120.0 . . ?
C151 C150 N19 113.2(11) . . ?
C152 C151 C150 120.0 . . ?
C151 C152 C153 120.0 . . ?
C154 C153 C152 120.0 . . ?
C153 C154 C155 120.0 . . ?
C148 N19 C150 95(4) . . ?
C148 N19 C149 119.8(16) . . ?
C149 N19 C150 96(5) . . ?
C31 N4 C33 123.7(11) . . ?
C31 N4 C32 123.3(12) . . ?
C33 N4 C32 113.0(11) . . ?
C34 N5 C35 124.3(9) . . ?
C34 N5 C36 120.8(9) . . ?
C36 N5 C35 112.8(8) . . ?
O14 C34 N5 123.6(10) . . ?
C34 O14 Cd2 120.1(7) . . ?
O44 Cd7B O41 95.4(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.142 -0.805 0.000 3768.2 735.6 ?
2 -0.778 0.426 0.500 3768.2 735.6 ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.555
_oxdiff_exptl_absorpt_empirical_full_min 0.702
####################################################################### 
# 
# 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_xstr1363_auto
_database_code_depnum_ccdc_archive 'CCDC 2243759'
loop_
_audit_author_name
_audit_author_address
'Faiza Habib'
;University college London
United Kingdom
;
_audit_update_record             
;
2023-06-12 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        xstr1363
_chemical_formula_moiety         
'0.29(C279.5 H205 Cd14 N32 O89.5), 1.43(C3 H7 N O), 1.19(C9 H10 O)'
_chemical_formula_sum            'C94.83 H81.86 Cd4 N10.57 O28.17'
_chemical_formula_weight         2269.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         C130H110N20O20Cd7
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.61500(10)
_cell_length_b                   43.0674(3)
_cell_length_c                   33.6023(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.6760(10)
_cell_angle_gamma                90
_cell_volume                     21106.8(2)
_cell_formula_units_Z            7
_cell_measurement_reflns_used    78657
_cell_measurement_temperature    137.4(6)
_cell_measurement_theta_max      73.3720
_cell_measurement_theta_min      3.7970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7995
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            152041
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.646
_diffrn_reflns_theta_min         3.534
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      137.4(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -72.00   0.50    2.75    --  -42.62 -57.00  30.00   72
  2  ω    -80.00  -7.00   0.50    2.75    --  -42.62 125.00   0.00  146
  3  ω    -67.00  32.00   0.50    2.75    --  -42.62  38.00 -60.00  198
  4  ω   -116.00 -19.00   0.50    2.75    --  -42.62 -38.00 120.00  194
  5  ω     19.00  84.00   0.50    2.75    --   42.62 -99.00 -30.00  130
  6  ω    111.00 175.00   0.50   10.97    --  106.06  77.00  60.00  128
  7  ω     34.00  61.00   0.50   10.97    --  106.06-125.00-150.00   54
  8  ω     18.00 177.00   0.50   10.97    --  106.06   0.00  60.00  318
  9  ω     75.00 109.00   0.50   10.97    --  106.06-125.00 -90.00   68
 10  ω    116.00 166.00   0.50   10.97    --  106.06 125.00 150.00  100
 11  ω     46.00 123.00   0.50   10.97    --  106.06 -45.00   0.00  154
 12  ω     39.00  69.00   0.50   10.97    --  106.06-125.00   0.00   60
 13  ω     87.00 112.00   0.50   10.97    --  106.06-125.00   0.00   50
 14  ω     65.00 132.00   0.50   10.97    --  106.06 -77.00-120.00  134
 15  ω     31.00 108.00   0.50   10.97    --  106.06-102.00 161.24  154
 16  ω     28.00  54.00   0.50   10.97    --  106.06-103.00  21.00   52
 17  ω     80.00 106.00   0.50   10.97    --  106.06-103.00  21.00   52
 18  ω     35.00 113.00   0.50   10.97    --  106.06 -45.00 150.00  156
 19  ω     69.00 109.00   0.50   10.97    --  106.06-110.00 107.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0108506000
_diffrn_orient_matrix_UB_12      0.0100168000
_diffrn_orient_matrix_UB_13      -0.0440660000
_diffrn_orient_matrix_UB_21      0.0342599000
_diffrn_orient_matrix_UB_22      0.0327899000
_diffrn_orient_matrix_UB_23      0.0116605000
_diffrn_orient_matrix_UB_31      0.0993120000
_diffrn_orient_matrix_UB_32      -0.0101987000
_diffrn_orient_matrix_UB_33      -0.0057575000
_diffrn_oxdiff_digest_frames     
;
019d3a3bb2e51c14baab3f9c8743ae7b1a00028a87b
;
_diffrn_oxdiff_digest_hkl        
;
01d77f0a2a0ad2df0edb8039e1a37f9a5bf295
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                37505
_reflns_number_total             41905
_reflns_odcompleteness_completeness 99.95
_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 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.436
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2021
_refine_ls_number_reflns         41905
_refine_ls_number_restraints     1797
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1033P)²+110.1722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C159-C158 = C158-C157 = C157-C156 = C156-C155 = C160-C155 = C160-C159
 1.34 with sigma of 0.02
 N4-C31 = N4-C32 = N8-C66 = N8-C65 = N12-C100 = N12-C99 = N13-C103 = N13-C102 =
  N17-C139 = N17-C138 = N19-C141 = N19-C142
 1.45 with sigma of 0.002
 N4-C30 = N19-C140 = N8-C64 = N17-C137 = N12-C98 = N13-C101
 1.34 with sigma of 0.002
 O8-C30 = O47-C140 = O46-C137 = O31-C98 = O36-C101
 1.23 with sigma of 0.002
 C64-O21
 1.23 with sigma of 0.02
 O21-C64
 1.23 with sigma of 0.002
 N18-C135 = N18-C136
 1.45 with sigma of 0.002
 N18-C134
 1.34 with sigma of 0.002
 O48-C134
 1.23 with sigma of 0.002
 O33-C145 = O49-C154 = O50-C163 = O51-C172
 1.23 with sigma of 0.002
 C144-C143 = C145-C144 = C146-C145 = C155-C154 = C154-C153 = C153-C152 = C162-
 C161 = C163-C162 = C164-C163 = C173-C172 = C172-C171 = C171-C170
 1.54 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C139) \\sim Ueq, Uanis(N17) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(O46)
\\sim Ueq, Uanis(C138) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C135) \\sim Ueq, Uanis(N18) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C134)
\\sim Ueq, Uanis(O48) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(N13) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(C103)
\\sim Ueq, Uanis(C102) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C158) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C160) \\sim Ueq,
Uanis(C155) \\sim Ueq, Uanis(C156) \\sim Ueq, Uanis(C157) \\sim Ueq,
Uanis(C154) \\sim Ueq, Uanis(O49) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C152)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C32) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(O8)
\\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O51) = Uanis(C174) = Uanis(C173) = Uanis(C175) = Uanis(C172) =
Uanis(C178) = Uanis(C176) = Uanis(C171) = Uanis(C177)
Uanis(C158) = Uanis(O49) = Uanis(C154) = Uanis(C153) = Uanis(C155) =
Uanis(C152) = Uanis(C160) = Uanis(C156) = Uanis(C159) = Uanis(C157)
Uanis(C161) = Uanis(O50) = Uanis(C163) = Uanis(C162) = Uanis(C164) =
Uanis(C169) = Uanis(C165) = Uanis(C168) = Uanis(C166) = Uanis(C167)
Uanis(C143) = Uanis(C144) = Uanis(C145) = Uanis(O33) = Uanis(C147) =
Uanis(C146) = Uanis(C148) = Uanis(C149) = Uanis(C150) = Uanis(C151)
Uanis(N13) = Uanis(C101) = Uanis(O36) = Uanis(C102) = Uanis(C103)
Uanis(C65) = Uanis(N8) = Uanis(C64) = Uanis(O21) = Uanis(C66)
Uanis(N19) = Uanis(C140) = Uanis(O47) = Uanis(C142) = Uanis(C141)
Uanis(C170) = Uanis(C171) = Uanis(C172) = Uanis(O51) = Uanis(C173) =
Uanis(C178) = Uanis(C176) = Uanis(C177) = Uanis(C175) = Uanis(C174)
4. Others
 Fixed Sof: Cd5A(0.5) Cd5B(0.5) O30A(0.5) O30B(0.5) O33(0.75) O34A(0.5)
 O34B(0.5) C1A(0.75) H1A(0.75) C1B(0.75) H1B(0.75) C120(0.25) H120(0.25)
 C121(0.25) H121(0.25) C143(0.75) H14B(0.75) H14C(0.75) H14D(0.75) C144(0.75)
 H14E(0.75) H14F(0.75) C145(0.75) C149(0.75) H149(0.75) C148(0.75) H148(0.75)
 C147(0.75) H147(0.75) C146(0.75) C151(0.75) H151(0.75) C150(0.75) H150(0.75)
 O48(0.5) N18(0.5) C134(0.5) H134(0.5) C135(0.5) H13G(0.5) H13H(0.5) H13I(0.5)
 C136(0.5) H13J(0.5) H13K(0.5) H13L(0.5) O49(0.8) C152(0.8) H15A(0.8) H15B(0.8)
 H15C(0.8) C153(0.8) H15D(0.8) H15E(0.8) C154(0.8) C155(0.8) C160(0.8)
 H160(0.8) C159(0.8) H159(0.8) C158(0.8) H158(0.8) C157(0.8) H157(0.8)
 C156(0.8) H156(0.8) O50(0.75) C161(0.75) H16A(0.75) H16B(0.75) H16C(0.75)
 C162(0.75) H16D(0.75) H16E(0.75) C163(0.75) C166(0.75) H166(0.75) C164(0.75)
 C169(0.75) H169(0.75) C168(0.75) H168(0.75) C167(0.75) H167(0.75) O51(0.5)
 C171(0.5) H17A(0.5) H17B(0.5) C172(0.5) C177(0.5) H177(0.5) C178(0.5)
 H178(0.5) C173(0.5) C174(0.5) H174(0.5) C175(0.5) H175(0.5) C176(0.5)
 H176(0.5) C170(0.5) H17C(0.5) H17D(0.5) H17E(0.5)
 Fixed Uiso: H13G(0.16649) H13H(0.16649) H13I(0.16649)
5.a Secondary CH2 refined with riding coordinates:
 C144(H14E,H14F), C153(H15D,H15E), C162(H16D,H16E), C171(H17A,H17B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N5(H5), N6(H6), N7(H7), N9(H9), N10(H10), N11(H11),
 N14(H14), N15(H15), N16(H16), C1A(H1A), C1B(H1B), C3(H3A), C4(H4), C6(H6A),
 C7(H7A), C10(H10A), C12(H12), C14(H14A), C17(H17), C18(H18), C20(H20),
 C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C35(H35), C36(H36),
  C38(H38), C39(H39), C42(H42), C44(H44), C46(H46), C49(H49), C50(H50),
 C52(H52), C53(H53), C55(H55), C58(H58), C59(H59), C61(H61), C62(H62), C64(H64),
  C69(H69), C70(H70), C72(H72), C73(H73), C76(H76), C78(H78), C80(H80),
 C83(H83), C84(H84), C86(H86), C87(H87), C91(H91), C92(H92), C94(H94), C95(H95),
  C98(H98), C101(H101), C106(H106), C107(H107), C109(H109), C110(H110),
 C113(H113), C115(H115), C117(H117), C120(H120), C121(H121), C123(H123),
 C124(H124), C128(H128), C129(H129), C131(H131), C132(H132), C149(H149),
 C148(H148), C147(H147), C151(H151), C150(H150), C137(H137), C140(H140),
 C134(H134), C160(H160), C159(H159), C158(H158), C157(H157), C156(H156),
 C166(H166), C165(H165), C169(H169), C168(H168), C167(H167), C177(H177),
 C178(H178), C174(H174), C175(H175), C176(H176)
5.c Fitted hexagon refined as free rotating group:
 C149(C148,C147,C146,C151,C150), C155(C160,C159,C158,C157,C156), C166(C165,
 C164,C169,C168,C167), C177(C178,C173,C174,C175,C176)
5.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C66(H66A,H66B,H66C), C99(H99A,H99B,
 H99C), C100(H10B,H10C,H10D), C102(H10E,H10F,H10G), C143(H14B,H14C,H14D),
 C138(H13A,H13B,H13C), C139(H13D,H13E,H13F), C141(H14G,H14H,H14I), C142(H14J,
 H14K,H14L), C135(H13G,H13H,H13I), C136(H13J,H13K,H13L), C152(H15A,H15B,H15C),
 C161(H16A,H16B,H16C), C170(H17C,H17D,H17E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.35647(3) 0.40463(2) 1.06749(2) 0.04426(11) Uani 1 1 d . U . . .
Cd2 Cd 0.56569(3) 0.36293(2) 1.04856(2) 0.03398(10) Uani 1 1 d . U . . .
Cd3 Cd 0.26359(3) 0.09684(2) 0.59165(2) 0.04200(11) Uani 1 1 d . U . . .
Cd4 Cd 0.45532(3) 0.92233(2) 0.08673(2) 0.03500(10) Uani 1 1 d . U . . .
Cd5A Cd 0.26385(9) 0.89333(2) 0.13331(4) 0.0635(3) Uani 0.5 1 d . U P A 1
Cd5B Cd 0.30444(9) 0.88827(2) 0.16633(3) 0.0610(3) Uani 0.5 1 d . U P A 2
Cd6 Cd 0.41028(3) 0.84351(2) 0.08820(2) 0.03983(11) Uani 1 1 d . U . . .
Cd7 Cd 0.16325(4) 0.63166(2) 0.61416(2) 0.04770(12) Uani 1 1 d . U . . .
O1 O 0.1801(3) 0.10550(10) 1.52748(12) 0.0440(10) Uani 1 1 d . U . . .
O2 O 0.3300(4) 0.11091(13) 1.53283(15) 0.0597(13) Uani 1 1 d . U . . .
O3 O 0.1292(3) 0.17433(9) 1.33749(11) 0.0379(9) Uani 1 1 d . U . . .
O4 O 0.2637(6) 0.11047(13) 1.16054(16) 0.086(2) Uani 1 1 d . U . . .
O5 O 0.1779(4) 0.24395(12) 1.21303(16) 0.0594(13) Uani 1 1 d . U . . .
O6 O 0.3470(5) 0.35706(12) 1.09083(19) 0.0767(18) Uani 1 1 d . U . . .
O7 O 0.4655(4) 0.32947(12) 1.07010(17) 0.0640(14) Uani 1 1 d . U . . .
O8 O 0.6295(3) 0.32252(11) 1.01649(13) 0.0484(10) Uani 1 1 d D U . . .
O9 O 0.1962(5) 0.4067(2) 1.0616(3) 0.120(3) Uani 1 1 d . U . . .
O10 O 0.3578(4) 0.40439(15) 1.00208(14) 0.0669(15) Uani 1 1 d . U . . .
O11 O 0.4735(4) 0.37152(13) 0.99367(14) 0.0558(12) Uani 1 1 d . U . . .
O12 O 0.3229(4) 0.33170(11) 0.80278(15) 0.0641(15) Uani 1 1 d . U . . .
O13 O 0.1251(5) 0.30533(12) 0.6400(2) 0.083(2) Uani 1 1 d . U . . .
O14 O 0.1656(4) 0.14524(11) 0.60197(15) 0.0624(14) Uani 1 1 d . U . . .
O15 O 0.3106(4) 0.14243(11) 0.61965(19) 0.0675(15) Uani 1 1 d . U . . .
O16 O 0.1380(4) 0.07449(15) 0.6137(2) 0.085(2) Uani 1 1 d . U . . .
O17 O 0.0147(3) 0.09488(10) 0.58063(14) 0.0456(10) Uani 1 1 d . U . . .
O18 O 0.1092(3) 0.42080(9) 0.64797(12) 0.0376(9) Uani 1 1 d . U . . .
O19 O 0.0963(3) 0.58157(10) 0.62351(14) 0.0482(11) Uani 1 1 d . U . . .
O20 O 0.2455(4) 0.58678(14) 0.6236(3) 0.097(3) Uani 1 1 d . U . . .
O21 O 0.2877(10) 0.6614(3) 0.6240(5) 0.195(4) Uani 1 1 d D U . . .
O22 O 0.1599(3) 0.63674(11) 0.54883(13) 0.0500(11) Uani 1 1 d . U . . .
O23 O 0.0146(3) 0.62241(9) 0.55515(12) 0.0380(9) Uani 1 1 d . U . . .
O24 O 0.0942(3) 0.67599(10) 0.34977(12) 0.0440(10) Uani 1 1 d . U . . .
O25 O -0.0497(6) 0.55909(12) 0.25804(16) 0.089(2) Uani 1 1 d . U . . .
O26 O -0.1556(4) 0.43095(11) 0.14161(17) 0.0664(15) Uani 1 1 d . U . . .
O27 O -0.1887(5) 0.45476(13) 0.08529(17) 0.0784(19) Uani 1 1 d . U . . .
O28 O 0.0714(3) 0.67731(9) 0.16351(12) 0.0438(10) Uani 1 1 d . U . . .
O29 O 0.3113(4) 0.80997(12) 0.11096(16) 0.0618(14) Uani 1 1 d . U . . .
O30A O 0.2470(13) 0.8424(3) 0.1519(5) 0.085(5) Uani 0.5 1 d . U P A 1
O30B O 0.2980(15) 0.8362(4) 0.1693(5) 0.096(6) Uani 0.5 1 d . U P A 2
O31 O 0.4215(4) 0.81382(14) 0.03393(17) 0.0730(17) Uani 1 1 d D U . . .
O32 O 0.4185(3) 0.88465(9) 0.12790(11) 0.0422(10) Uani 1 1 d . U . . .
O33 O 0.4510(10) 0.8900(3) 0.2100(4) 0.141(2) Uani 0.75 1 d D U P . .
O34A O 0.2830(11) 0.9448(3) 0.1393(7) 0.098(5) Uani 0.5 1 d . U P A 1
O34B O 0.3106(15) 0.9390(3) 0.1696(7) 0.108(6) Uani 0.5 1 d . U P A 2
O35 O 0.3971(4) 0.96234(13) 0.11822(19) 0.0734(17) Uani 1 1 d . U . . .
O36 O 0.5242(8) 0.9553(3) 0.0452(3) 0.145(2) Uani 1 1 d D U . . .
O37 O 0.3410(3) 0.91782(10) 0.03828(13) 0.0453(10) Uani 1 1 d . U . . .
O38 O 0.2912(4) 0.87176(14) 0.05771(17) 0.0696(16) Uani 1 1 d . U . . .
O39 O 0.0936(4) 0.92227(10) -0.14504(14) 0.0554(13) Uani 1 1 d . U . . .
O40 O -0.1560(5) 1.06844(17) -0.3730(2) 0.095(2) Uani 1 1 d . U . . .
O41 O -0.1360(6) 1.03954(16) -0.4249(2) 0.100(3) Uani 1 1 d . U . . .
O42 O -0.0700(6) 0.90021(12) -0.32056(15) 0.082(2) Uani 1 1 d . U . . .
O43 O 0.0784(3) 0.78885(10) -0.21584(14) 0.0520(12) Uani 1 1 d . U . . .
O44 O 0.1194(7) 0.65705(18) -0.3300(2) 0.117(3) Uani 1 1 d . U . B 1
O45 O 0.0484(4) 0.67355(13) -0.38302(16) 0.0648(14) Uani 1 1 d . U . . .
N1 N 0.2861(4) 0.22565(12) 1.17326(16) 0.0435(12) Uani 1 1 d . U . . .
H1 H 0.314719 0.208505 1.167104 0.052 Uiso 1 1 calc R . . . .
N2 N 0.2770(5) 0.08112(12) 1.21530(17) 0.0543(15) Uani 1 1 d . U . . .
H2 H 0.275749 0.081347 1.241451 0.065 Uiso 1 1 calc R . . . .
N3 N 0.2575(4) 0.14505(14) 1.34905(16) 0.0489(13) Uani 1 1 d . U . . .
H3 H 0.305740 0.137976 1.337546 0.059 Uiso 1 1 calc R . . . .
N4 N 0.6126(5) 0.29270(18) 0.9610(2) 0.076(2) Uani 1 1 d D U . . .
N5 N 0.3074(4) 0.38272(13) 0.81411(16) 0.0515(14) Uani 1 1 d . U . . .
H5 H 0.295521 0.400730 0.802537 0.062 Uiso 1 1 calc R . . . .
N6 N 0.2477(4) 0.28166(11) 0.67239(16) 0.0435(12) Uani 1 1 d . U . . .
H6 H 0.294330 0.285261 0.689656 0.052 Uiso 1 1 calc R . . . .
N7 N 0.2345(4) 0.44528(12) 0.6764(2) 0.0540(15) Uani 1 1 d . U . . .
H7 H 0.285465 0.442566 0.691414 0.065 Uiso 1 1 calc R . . . .
N8 N 0.4330(10) 0.6696(3) 0.6421(6) 0.195(4) Uani 1 1 d D U . . .
N9 N 0.0207(3) 0.63165(11) 0.36540(13) 0.0357(10) Uani 1 1 d . U . . .
H9 H -0.011225 0.615904 0.355200 0.043 Uiso 1 1 calc R . . . .
N10 N -0.0530(4) 0.57056(11) 0.19241(15) 0.0400(11) Uani 1 1 d . U . . .
H10 H -0.045969 0.585834 0.175474 0.048 Uiso 1 1 calc R . . . .
N11 N 0.0729(4) 0.71579(11) 0.20970(14) 0.0378(11) Uani 1 1 d . U . . .
H11 H 0.049435 0.720840 0.232285 0.045 Uiso 1 1 calc R . . . .
N12 N 0.3532(6) 0.7897(2) -0.01971(19) 0.090(3) Uani 1 1 d D U . . .
N13 N 0.5043(8) 0.9624(3) -0.0284(3) 0.145(2) Uani 1 1 d D U . . .
N14 N 0.0970(4) 0.87426(12) -0.11667(16) 0.0456(12) Uani 1 1 d . U . . .
H14 H 0.076841 0.855134 -0.120176 0.055 Uiso 1 1 calc R . . . .
N15 N -0.0501(4) 0.94250(12) -0.28153(17) 0.0488(13) Uani 1 1 d . U . . .
H15 H -0.034217 0.948729 -0.257120 0.059 Uiso 1 1 calc R . . . .
N16 N 0.0007(4) 0.79357(11) -0.27616(16) 0.0421(12) Uani 1 1 d . U . . .
H16 H -0.034953 0.806002 -0.291037 0.051 Uiso 1 1 calc R . . . .
C1 C 0.2543(5) 0.11219(15) 1.51252(19) 0.0456(15) Uani 1 1 d . U . . .
C1A C 0.0667(14) 0.7406(3) -0.2705(4) 0.098(5) Uani 0.75 1 d . U P C 2
H1A H 0.090252 0.744217 -0.243854 0.118 Uiso 0.75 1 calc R . P C 2
C1B C 0.0817(13) 0.7122(3) -0.2888(4) 0.096(5) Uani 0.75 1 d . U P C 2
H1B H 0.112898 0.695996 -0.274317 0.115 Uiso 0.75 1 calc R . P C 2
C2 C 0.2538(5) 0.12146(15) 1.46966(19) 0.0449(14) Uani 1 1 d . U . . .
C3 C 0.3339(5) 0.1298(2) 1.4534(2) 0.0596(19) Uani 1 1 d . U . . .
H3A H 0.389745 0.129893 1.469564 0.072 Uiso 1 1 calc R . . . .
C4 C 0.3338(5) 0.1382(2) 1.4135(2) 0.0581(19) Uani 1 1 d . U . . .
H4 H 0.389366 0.144092 1.402325 0.070 Uiso 1 1 calc R . . . .
C5 C 0.2520(5) 0.13807(15) 1.38999(19) 0.0436(14) Uani 1 1 d . U . . .
C6 C 0.1702(5) 0.12998(15) 1.40619(18) 0.0446(14) Uani 1 1 d . U . . .
H6A H 0.114080 0.130195 1.390299 0.053 Uiso 1 1 calc R . . . .
C7 C 0.1724(5) 0.12168(15) 1.44557(19) 0.0446(14) Uani 1 1 d . U . . .
H7A H 0.116857 0.115915 1.456822 0.054 Uiso 1 1 calc R . . . .
C8 C 0.1958(4) 0.16154(13) 1.32577(17) 0.0361(12) Uani 1 1 d . U . . .
C9 C 0.2174(4) 0.16272(14) 1.28247(17) 0.0383(12) Uani 1 1 d . U . . .
C10 C 0.2364(4) 0.13532(14) 1.26252(19) 0.0400(13) Uani 1 1 d . U . . .
H10A H 0.243822 0.116338 1.276755 0.048 Uiso 1 1 calc R . . . .
C11 C 0.2445(5) 0.13612(14) 1.22139(18) 0.0419(13) Uani 1 1 d . U . . .
C12 C 0.2397(4) 0.16423(14) 1.20126(18) 0.0414(13) Uani 1 1 d . U . . .
H12 H 0.246478 0.164868 1.173339 0.050 Uiso 1 1 calc R . . . .
C13 C 0.2249(4) 0.19155(14) 1.22211(17) 0.0379(12) Uani 1 1 d . U . . .
C14 C 0.2113(4) 0.19066(13) 1.26253(18) 0.0376(12) Uani 1 1 d . U . . .
H14A H 0.197860 0.209176 1.276379 0.045 Uiso 1 1 calc R . . . .
C15 C 0.2623(6) 0.10785(16) 1.1961(2) 0.0539(17) Uani 1 1 d . U . . .
C16 C 0.2946(6) 0.05196(16) 1.1967(2) 0.0572(19) Uani 1 1 d . U . . .
C17 C 0.2618(8) 0.0263(2) 1.2127(4) 0.099(4) Uani 1 1 d . U . . .
H17 H 0.230297 0.027689 1.236504 0.119 Uiso 1 1 calc R . . . .
C18 C 0.2733(9) -0.0027(2) 1.1950(4) 0.119(5) Uani 1 1 d . U . . .
H18 H 0.244554 -0.020554 1.205020 0.142 Uiso 1 1 calc R . . . .
C19 C 0.3266(7) -0.00497(19) 1.1629(3) 0.080(3) Uani 1 1 d . U . . .
C20 C 0.3646(6) 0.02091(17) 1.1486(2) 0.063(2) Uani 1 1 d . U . . .
H20 H 0.403154 0.019398 1.127010 0.076 Uiso 1 1 calc R . . . .
C21 C 0.3481(6) 0.04968(17) 1.1651(2) 0.064(2) Uani 1 1 d . U . . .
H21 H 0.374176 0.067818 1.154419 0.077 Uiso 1 1 calc R . . . .
C22 C 0.2256(4) 0.22287(14) 1.20212(19) 0.0419(13) Uani 1 1 d . U . . .
C23 C 0.3088(5) 0.25235(15) 1.1520(2) 0.0450(14) Uani 1 1 d . U . . .
C24 C 0.3794(5) 0.25030(15) 1.12685(19) 0.0437(14) Uani 1 1 d . U . . .
H24 H 0.410106 0.231061 1.123938 0.052 Uiso 1 1 calc R . . . .
C25 C 0.4060(5) 0.27588(15) 1.1060(2) 0.0480(15) Uani 1 1 d . U . . .
H25 H 0.454927 0.274113 1.088823 0.058 Uiso 1 1 calc R . . . .
C26 C 0.3621(5) 0.30435(16) 1.1096(2) 0.0493(15) Uani 1 1 d . U . . .
C27 C 0.2887(6) 0.30587(18) 1.1335(3) 0.070(2) Uani 1 1 d . U . . .
H27 H 0.255602 0.324773 1.135027 0.085 Uiso 1 1 calc R . . . .
C28 C 0.2625(6) 0.28057(18) 1.1553(3) 0.068(2) Uani 1 1 d . U . . .
H28 H 0.213397 0.282312 1.172395 0.081 Uiso 1 1 calc R . . . .
C29 C 0.3931(6) 0.33264(17) 1.0880(2) 0.0553(17) Uani 1 1 d . U . . .
C30 C 0.5803(4) 0.30899(17) 0.99100(18) 0.0619(19) Uani 1 1 d D U . . .
H30 H 0.515772 0.310160 0.992674 0.074 Uiso 1 1 calc R . . . .
C31 C 0.7102(5) 0.2917(3) 0.9558(4) 0.109(4) Uani 1 1 d D U . . .
H31A H 0.742935 0.303422 0.977294 0.163 Uiso 1 1 calc GR . . . .
H31B H 0.722588 0.300969 0.930032 0.163 Uiso 1 1 calc GR . . . .
H31C H 0.731201 0.270099 0.956518 0.163 Uiso 1 1 calc GR . . . .
C32 C 0.5552(10) 0.2791(4) 0.9288(4) 0.133(5) Uani 1 1 d D U . . .
H32A H 0.491355 0.278832 0.936058 0.200 Uiso 1 1 calc GR . . . .
H32B H 0.575514 0.257781 0.924054 0.200 Uiso 1 1 calc GR . . . .
H32C H 0.560024 0.291409 0.904506 0.200 Uiso 1 1 calc GR . . . .
C33 C 0.4057(5) 0.38757(18) 0.9811(2) 0.0509(16) Uani 1 1 d . U . . .
C34 C 0.3812(5) 0.38668(18) 0.9368(2) 0.0539(17) Uani 1 1 d . U . . .
C35 C 0.4203(5) 0.36433(18) 0.91357(19) 0.0528(17) Uani 1 1 d . U . . .
H35 H 0.463457 0.350140 0.925655 0.063 Uiso 1 1 calc R . . . .
C36 C 0.3973(5) 0.36234(18) 0.8726(2) 0.0556(18) Uani 1 1 d . U . . .
H36 H 0.424333 0.346953 0.856837 0.067 Uiso 1 1 calc R . . . .
C37 C 0.3343(5) 0.38323(17) 0.8554(2) 0.0536(17) Uani 1 1 d . U . . .
C38 C 0.2974(6) 0.4060(2) 0.8783(2) 0.070(3) Uani 1 1 d . U . . .
H38 H 0.255924 0.420747 0.866305 0.084 Uiso 1 1 calc R . . . .
C39 C 0.3212(6) 0.4073(2) 0.9190(2) 0.071(2) Uani 1 1 d . U . . .
H39 H 0.295091 0.422957 0.934727 0.085 Uiso 1 1 calc R . . . .
C40 C 0.2984(6) 0.35718(17) 0.7909(2) 0.0566(18) Uani 1 1 d . U . . .
C41 C 0.2634(4) 0.36188(14) 0.74847(18) 0.0398(13) Uani 1 1 d . U . . .
C42 C 0.2468(4) 0.33434(13) 0.72694(19) 0.0419(13) Uani 1 1 d . U . . .
H42 H 0.258646 0.314942 0.739703 0.050 Uiso 1 1 calc R . . . .
C43 C 0.2135(4) 0.33489(13) 0.68745(18) 0.0390(13) Uani 1 1 d . U . . .
C44 C 0.1958(4) 0.36334(13) 0.66914(18) 0.0386(12) Uani 1 1 d . U . . .
H44 H 0.173189 0.364002 0.642008 0.046 Uiso 1 1 calc R . . . .
C45 C 0.2108(4) 0.39075(13) 0.69002(17) 0.0376(12) Uani 1 1 d . U . . .
C46 C 0.2463(4) 0.39023(14) 0.72974(19) 0.0419(13) Uani 1 1 d . U . . .
H46 H 0.258595 0.409092 0.743734 0.050 Uiso 1 1 calc R . . . .
C47 C 0.1913(5) 0.30586(14) 0.6637(2) 0.0484(16) Uani 1 1 d . U . . .
C48 C 0.2405(5) 0.25133(13) 0.65700(19) 0.0423(13) Uani 1 1 d . U . . .
C49 C 0.3155(6) 0.23242(17) 0.6642(3) 0.074(3) Uani 1 1 d . U . . .
H49 H 0.368823 0.240280 0.678348 0.089 Uiso 1 1 calc R . . . .
C50 C 0.3139(6) 0.20216(18) 0.6509(3) 0.080(3) Uani 1 1 d . U . . .
H50 H 0.366362 0.189416 0.656041 0.096 Uiso 1 1 calc R . . . .
C51 C 0.2373(5) 0.19000(15) 0.6302(2) 0.0502(16) Uani 1 1 d . U . . .
C52 C 0.1625(5) 0.20881(15) 0.62324(19) 0.0456(14) Uani 1 1 d . U . . .
H52 H 0.109287 0.200666 0.609210 0.055 Uiso 1 1 calc R . . . .
C53 C 0.1622(5) 0.23971(14) 0.63619(19) 0.0446(14) Uani 1 1 d . U . . .
H53 H 0.109797 0.252476 0.630921 0.053 Uiso 1 1 calc R . . . .
C54 C 0.2387(6) 0.15721(15) 0.6164(2) 0.0557(18) Uani 1 1 d . U . . .
C55 C 0.0546(7) 0.0776(2) 0.6058(3) 0.089(3) Uani 1 1 d . U . . .
H55 H 0.015991 0.065185 0.620972 0.107 Uiso 1 1 calc R . . . .
C56 C 0.1806(4) 0.42033(13) 0.66918(18) 0.0393(13) Uani 1 1 d . U . . .
C57 C 0.2155(5) 0.47565(15) 0.6617(2) 0.0538(17) Uani 1 1 d . U . . .
C58 C 0.2885(6) 0.4928(2) 0.6486(4) 0.091(3) Uani 1 1 d . U . . .
H58 H 0.347462 0.483616 0.647508 0.109 Uiso 1 1 calc R . . . .
C59 C 0.2740(6) 0.5233(2) 0.6372(4) 0.092(4) Uani 1 1 d . U . . .
H59 H 0.323897 0.535317 0.628936 0.111 Uiso 1 1 calc R . . . .
C60 C 0.1874(5) 0.53674(15) 0.6376(2) 0.0543(17) Uani 1 1 d . U . . .
C61 C 0.1164(5) 0.51880(15) 0.6487(2) 0.0476(15) Uani 1 1 d . U . . .
H61 H 0.056413 0.527385 0.647645 0.057 Uiso 1 1 calc R . . . .
C62 C 0.1293(5) 0.48827(15) 0.6616(2) 0.0488(15) Uani 1 1 d . U . . .
H62 H 0.079313 0.476408 0.670088 0.059 Uiso 1 1 calc R . . . .
C63 C 0.1767(5) 0.57032(16) 0.6270(2) 0.0556(17) Uani 1 1 d . U . . .
C64 C 0.3635(9) 0.6501(4) 0.6328(8) 0.195(4) Uani 1 1 d D U . . .
H64 H 0.372533 0.628214 0.632952 0.234 Uiso 1 1 calc R . . . .
C65 C 0.4320(14) 0.7032(3) 0.6455(8) 0.195(4) Uani 1 1 d D U . . .
C66 C 0.5187(11) 0.6578(4) 0.6603(7) 0.195(4) Uani 1 1 d D U . . .
H66A H 0.509704 0.636494 0.669602 0.292 Uiso 1 1 calc GR . . . .
H66B H 0.539001 0.670953 0.682907 0.292 Uiso 1 1 calc GR . . . .
H66C H 0.565242 0.657866 0.640544 0.292 Uiso 1 1 calc GR . . . .
C67 C 0.0810(4) 0.62994(12) 0.53411(17) 0.0355(12) Uani 1 1 d . U . . .
C68 C 0.0653(4) 0.63095(13) 0.49013(17) 0.0372(12) Uani 1 1 d . U . . .
C69 C -0.0135(4) 0.61880(14) 0.47145(17) 0.0401(13) Uani 1 1 d . U . . .
H69 H -0.058562 0.609947 0.487151 0.048 Uiso 1 1 calc R . . . .
C70 C -0.0283(4) 0.61919(14) 0.43070(17) 0.0398(13) Uani 1 1 d . U . . .
H70 H -0.082594 0.610354 0.418391 0.048 Uiso 1 1 calc R . . . .
C71 C 0.0362(4) 0.63252(13) 0.40774(17) 0.0381(12) Uani 1 1 d . U . . .
C72 C 0.1151(5) 0.6449(2) 0.42552(19) 0.0567(18) Uani 1 1 d . U . . .
H72 H 0.159810 0.653936 0.409793 0.068 Uiso 1 1 calc R . . . .
C73 C 0.1291(5) 0.64394(19) 0.4671(2) 0.0546(17) Uani 1 1 d . U . . .
H73 H 0.183729 0.652442 0.479505 0.066 Uiso 1 1 calc R . . . .
C74 C 0.0505(4) 0.65278(13) 0.33963(17) 0.0389(13) Uani 1 1 d . U . . .
C75 C 0.0286(4) 0.64551(13) 0.29613(16) 0.0365(12) Uani 1 1 d . U . . .
C76 C 0.0030(4) 0.61655(13) 0.28243(17) 0.0396(13) Uani 1 1 d . U . . .
H76 H -0.004809 0.600279 0.300986 0.047 Uiso 1 1 calc R . . . .
C77 C -0.0117(4) 0.61063(13) 0.24172(17) 0.0380(12) Uani 1 1 d . U . . .
C78 C 0.0041(5) 0.63391(13) 0.21450(17) 0.0390(13) Uani 1 1 d . U . . .
H78 H -0.003543 0.629746 0.186723 0.047 Uiso 1 1 calc R . . . .
C79 C 0.0311(4) 0.66341(13) 0.22769(16) 0.0348(11) Uani 1 1 d . U . . .
C80 C 0.0421(4) 0.66927(12) 0.26829(17) 0.0356(12) Uani 1 1 d . U . . .
H80 H 0.058804 0.689484 0.277416 0.043 Uiso 1 1 calc R . . . .
C81 C -0.0402(5) 0.57742(14) 0.23112(19) 0.0477(15) Uani 1 1 d . U . . .
C82 C -0.0767(5) 0.54134(14) 0.1759(2) 0.0430(14) Uani 1 1 d . U . . .
C83 C -0.0791(7) 0.51442(17) 0.1988(2) 0.067(2) Uani 1 1 d . U . . .
H83 H -0.063488 0.514994 0.226673 0.081 Uiso 1 1 calc R . . . .
C84 C -0.1047(7) 0.48681(17) 0.1802(3) 0.072(2) Uani 1 1 d . U . . .
H84 H -0.106592 0.468472 0.195805 0.087 Uiso 1 1 calc R . . . .
C85 C -0.1279(5) 0.48485(15) 0.1395(2) 0.0494(15) Uani 1 1 d . U . . .
C86 C -0.1242(5) 0.51183(15) 0.1175(2) 0.0476(15) Uani 1 1 d . U . . .
H86 H -0.139765 0.511375 0.089604 0.057 Uiso 1 1 calc R . . . .
C87 C -0.0983(5) 0.53938(15) 0.13557(19) 0.0456(14) Uani 1 1 d . U . . .
H87 H -0.095247 0.557572 0.119728 0.055 Uiso 1 1 calc R . . . .
C88 C -0.1583(6) 0.45517(17) 0.1209(2) 0.0569(18) Uani 1 1 d . U . . .
C89 C 0.0590(4) 0.68614(13) 0.19701(16) 0.0353(12) Uani 1 1 d . U . . .
C90 C 0.1211(4) 0.73956(13) 0.19060(18) 0.0383(12) Uani 1 1 d . U . . .
C91 C 0.1431(6) 0.76594(16) 0.2132(2) 0.0554(18) Uani 1 1 d . U . . .
H91 H 0.125796 0.767283 0.239921 0.067 Uiso 1 1 calc R . . . .
C92 C 0.1894(7) 0.78979(17) 0.1971(3) 0.071(2) Uani 1 1 d . U . . .
H92 H 0.201814 0.807979 0.212505 0.086 Uiso 1 1 calc R . . . .
C93 C 0.2187(5) 0.78817(16) 0.1589(2) 0.0537(17) Uani 1 1 d . U . . .
C94 C 0.2006(6) 0.76166(16) 0.1375(2) 0.0539(17) Uani 1 1 d . U . . .
H94 H 0.222388 0.759666 0.111631 0.065 Uiso 1 1 calc R . . . .
C95 C 0.1510(6) 0.73764(16) 0.1530(2) 0.0537(17) Uani 1 1 d . U . . .
H95 H 0.137540 0.719660 0.137340 0.064 Uiso 1 1 calc R . . . .
C96 C 0.2704(7) 0.8149(2) 0.1416(3) 0.078(3) Uani 1 1 d . U . . .
C97 C 0.3405(7) 0.9640(2) 0.1431(4) 0.097(4) Uani 1 1 d . U . . .
C98 C 0.3554(5) 0.7999(2) 0.01801(19) 0.076(2) Uani 1 1 d D U . . .
H98 H 0.303785 0.796145 0.033126 0.092 Uiso 1 1 calc R . . . .
C99 C 0.4322(8) 0.7934(4) -0.0432(4) 0.130(6) Uani 1 1 d D U . . .
H99A H 0.470240 0.810555 -0.032446 0.195 Uiso 1 1 calc GR . . . .
H99B H 0.411677 0.797915 -0.070952 0.195 Uiso 1 1 calc GR . . . .
H99C H 0.468257 0.774178 -0.042180 0.195 Uiso 1 1 calc GR . . . .
C100 C 0.2737(8) 0.7737(4) -0.0378(4) 0.125(5) Uani 1 1 d D U . . .
H10B H 0.227537 0.771382 -0.018166 0.188 Uiso 1 1 calc GR . . . .
H10C H 0.292043 0.753194 -0.047041 0.188 Uiso 1 1 calc GR . . . .
H10D H 0.247897 0.785829 -0.060578 0.188 Uiso 1 1 calc GR . . . .
C101 C 0.4926(12) 0.9576(4) 0.0105(3) 0.145(2) Uani 1 1 d D U . . .
H101 H 0.428453 0.954549 0.011801 0.174 Uiso 1 1 calc R . . . .
C102 C 0.5978(9) 0.9579(4) -0.0392(5) 0.145(2) Uani 1 1 d D U . . .
H10E H 0.629725 0.977877 -0.038798 0.217 Uiso 1 1 calc GR . . . .
H10F H 0.597425 0.948902 -0.066012 0.217 Uiso 1 1 calc GR . . . .
H10G H 0.629575 0.943714 -0.020068 0.217 Uiso 1 1 calc GR . . . .
C103 C 0.4413(11) 0.9791(4) -0.0557(5) 0.145(2) Uani 1 1 d D U . . .
C104 C 0.2952(5) 0.89375(16) 0.0328(2) 0.0466(14) Uani 1 1 d . U . . .
C105 C 0.2423(4) 0.88904(15) -0.00656(19) 0.0427(13) Uani 1 1 d . U . . .
C106 C 0.1957(7) 0.8622(2) -0.0151(3) 0.074(3) Uani 1 1 d . U . . .
H106 H 0.196295 0.846031 0.004186 0.088 Uiso 1 1 calc R . . . .
C107 C 0.1479(7) 0.85826(19) -0.0514(3) 0.074(3) Uani 1 1 d . U . . .
H107 H 0.116255 0.839305 -0.056762 0.088 Uiso 1 1 calc R . . . .
C108 C 0.1449(5) 0.88081(15) -0.07966(19) 0.0432(13) Uani 1 1 d . U . . .
C109 C 0.1947(5) 0.90763(16) -0.0724(2) 0.0516(16) Uani 1 1 d . U . . .
H109 H 0.196148 0.923345 -0.092165 0.062 Uiso 1 1 calc R . . . .
C110 C 0.2425(6) 0.91132(16) -0.0357(2) 0.0531(17) Uani 1 1 d . U . . .
H110 H 0.276491 0.929861 -0.030550 0.064 Uiso 1 1 calc R . . . .
C111 C 0.0789(5) 0.89427(14) -0.14728(18) 0.0422(13) Uani 1 1 d . U . . .
C112 C 0.0406(4) 0.88061(14) -0.18617(17) 0.0382(12) Uani 1 1 d . U . . .
C113 C 0.0437(4) 0.84938(14) -0.19455(18) 0.0392(13) Uani 1 1 d . U . . .
H113 H 0.061892 0.835022 -0.174080 0.047 Uiso 1 1 calc R . . . .
C114 C 0.0200(4) 0.83871(13) -0.23329(18) 0.0368(12) Uani 1 1 d . U . . .
C115 C -0.0093(4) 0.85971(13) -0.26234(17) 0.0372(12) Uani 1 1 d . U . . .
H115 H -0.025821 0.852491 -0.288533 0.045 Uiso 1 1 calc R . . . .
C116 C -0.0149(4) 0.89124(13) -0.25404(17) 0.0363(12) Uani 1 1 d . U . . .
C117 C 0.0105(4) 0.90165(13) -0.21590(19) 0.0394(13) Uani 1 1 d . U . . .
H117 H 0.007502 0.923172 -0.209918 0.047 Uiso 1 1 calc R . . . .
C118 C 0.0346(4) 0.80500(14) -0.24065(19) 0.0395(13) Uani 1 1 d . U . . .
C119 C 0.0166(5) 0.76398(15) -0.2916(2) 0.0479(15) Uani 1 1 d . U . . .
C120 C 0.104(2) 0.7514(8) -0.2888(9) 0.055(6) Uani 0.25 1 d . U P C 1
H120 H 0.148332 0.760950 -0.271010 0.066 Uiso 0.25 1 calc R . P C 1
C121 C 0.129(3) 0.7267(8) -0.3093(11) 0.074(8) Uani 0.25 1 d . U P C 1
H121 H 0.191678 0.721324 -0.311524 0.089 Uiso 0.25 1 calc R . P C 1
C122 C 0.0504(7) 0.70751(18) -0.3288(3) 0.071(2) Uani 1 1 d . U . . .
C123 C -0.0096(6) 0.72809(16) -0.3455(2) 0.061(2) Uani 1 1 d . U . . .
H123 H -0.039946 0.723573 -0.370715 0.073 Uiso 1 1 calc R . . . .
C124 C -0.0279(6) 0.75591(16) -0.3266(2) 0.0588(19) Uani 1 1 d . U . . .
H124 H -0.072821 0.769558 -0.338456 0.071 Uiso 1 1 calc R . . . .
C125 C 0.0767(7) 0.67793(18) -0.3488(3) 0.076(3) Uani 1 1 d . U . . .
C126 C -0.0468(5) 0.91191(15) -0.28858(19) 0.0476(15) Uani 1 1 d . U . . .
C127 C -0.0770(5) 0.96587(16) -0.3100(2) 0.0551(17) Uani 1 1 d . U . . .
C128 C -0.0915(6) 0.99543(17) -0.2947(3) 0.063(2) Uani 1 1 d . U . . .
H128 H -0.085128 0.998936 -0.266757 0.075 Uiso 1 1 calc R . . . .
C129 C -0.1152(6) 1.0196(2) -0.3204(3) 0.069(2) Uani 1 1 d . U . . .
H129 H -0.126735 1.039580 -0.309697 0.083 Uiso 1 1 calc R . . . .
C130 C -0.1222(6) 1.01550(19) -0.3604(3) 0.070(2) Uani 1 1 d . U . . .
C131 C -0.1094(9) 0.9861(2) -0.3755(3) 0.091(3) Uani 1 1 d . U . . .
H131 H -0.115109 0.982743 -0.403492 0.109 Uiso 1 1 calc R . . . .
C132 C -0.0877(9) 0.9607(2) -0.3494(3) 0.092(4) Uani 1 1 d . U . . .
H132 H -0.080924 0.940345 -0.359755 0.111 Uiso 1 1 calc R . . . .
C133 C -0.1415(6) 1.0433(2) -0.3879(4) 0.083(3) Uani 1 1 d . U . . .
C143 C 0.5349(17) 0.9419(5) 0.2235(5) 0.141(2) Uani 0.75 1 d D U P A .
H14B H 0.490007 0.934420 0.202777 0.211 Uiso 0.75 1 calc GR . P . .
H14C H 0.595669 0.942773 0.212814 0.211 Uiso 0.75 1 calc GR . P . .
H14D H 0.517317 0.962769 0.231956 0.211 Uiso 0.75 1 calc GR . P . .
C144 C 0.5374(17) 0.9198(3) 0.2595(5) 0.141(2) Uani 0.75 1 d D U P . .
H14E H 0.601047 0.916484 0.270539 0.169 Uiso 0.75 1 calc R . P A .
H14F H 0.500238 0.927981 0.280725 0.169 Uiso 0.75 1 calc R . P . .
C145 C 0.4961(14) 0.8894(3) 0.2421(4) 0.141(2) Uani 0.75 1 d D U P A .
C149 C 0.4475(11) 0.8122(3) 0.3199(4) 0.141(2) Uani 0.75 1 d . U P A .
H149 H 0.438531 0.795130 0.337096 0.169 Uiso 0.75 1 calc R . P . .
C148 C 0.4201(11) 0.8102(3) 0.2796(4) 0.141(2) Uani 0.75 1 d G U P . .
H148 H 0.392316 0.791659 0.269270 0.169 Uiso 0.75 1 calc R . P . .
C147 C 0.4332(11) 0.8352(3) 0.2545(3) 0.141(2) Uani 0.75 1 d G U P A .
H147 H 0.414424 0.833772 0.226943 0.169 Uiso 0.75 1 calc R . P . .
C146 C 0.4738(11) 0.8623(3) 0.2696(4) 0.141(2) Uani 0.75 1 d DG U P . .
C151 C 0.5012(11) 0.8643(3) 0.3099(4) 0.141(2) Uani 0.75 1 d G U P A .
H151 H 0.528961 0.882827 0.320269 0.169 Uiso 0.75 1 calc R . P . .
C150 C 0.4881(11) 0.8393(3) 0.3351(3) 0.141(2) Uani 0.75 1 d G U P . .
H150 H 0.506854 0.840715 0.362596 0.169 Uiso 0.75 1 calc R . P A .
O46 O -0.0391(4) 0.60984(15) 0.12135(19) 0.0757(16) Uani 1 1 d D U . . .
N17 N -0.0876(7) 0.6176(2) 0.0571(3) 0.108(3) Uani 1 1 d D U . . .
C137 C -0.0820(7) 0.6255(2) 0.0958(2) 0.095(3) Uani 1 1 d D U . . .
H137 H -0.112109 0.643775 0.103817 0.114 Uiso 1 1 calc R . . . .
C138 C -0.0532(10) 0.5882(3) 0.0435(5) 0.124(5) Uani 1 1 d D U . . .
H13A H -0.007030 0.580126 0.063269 0.186 Uiso 1 1 calc GR . . . .
H13B H -0.025392 0.591187 0.017994 0.186 Uiso 1 1 calc GR . . . .
H13C H -0.103923 0.573356 0.039971 0.186 Uiso 1 1 calc GR . . . .
C139 C -0.1402(12) 0.6376(4) 0.0294(5) 0.162(7) Uani 1 1 d D U . . .
H13D H -0.174540 0.652707 0.044295 0.243 Uiso 1 1 calc GR . . . .
H13E H -0.183067 0.624917 0.012658 0.243 Uiso 1 1 calc GR . . . .
H13F H -0.098479 0.648505 0.012515 0.243 Uiso 1 1 calc GR . . . .
O47 O 0.6989(7) 0.55349(19) 0.2119(3) 0.1147(17) Uani 1 1 d D U . . .
N19 N 0.6693(8) 0.50323(19) 0.2038(3) 0.1147(17) Uani 1 1 d D U . . .
C140 C 0.6752(10) 0.53210(18) 0.1894(3) 0.1147(17) Uani 1 1 d D U . . .
H140 H 0.661202 0.536015 0.161827 0.138 Uiso 1 1 calc R . . . .
C141 C 0.6420(10) 0.4777(3) 0.1776(4) 0.1147(17) Uani 1 1 d D U . . .
H14G H 0.623174 0.485851 0.151058 0.172 Uiso 1 1 calc GR . . . .
H14H H 0.590526 0.466635 0.188368 0.172 Uiso 1 1 calc GR . . . .
H14I H 0.693719 0.463477 0.175572 0.172 Uiso 1 1 calc GR . . . .
C142 C 0.6929(10) 0.4981(3) 0.2458(3) 0.1147(17) Uani 1 1 d D U . . .
H14J H 0.747120 0.510371 0.254198 0.172 Uiso 1 1 calc GR . . . .
H14K H 0.706000 0.475982 0.250402 0.172 Uiso 1 1 calc GR . . . .
H14L H 0.641390 0.504321 0.261350 0.172 Uiso 1 1 calc GR . . . .
O48 O -0.0022(7) 0.7430(2) 0.2805(3) 0.057(2) Uani 0.5 1 d D U P . .
N18 N -0.0806(11) 0.7886(3) 0.2726(5) 0.088(5) Uani 0.5 1 d D U P . .
C134 C -0.0711(10) 0.7578(3) 0.2693(7) 0.097(6) Uani 0.5 1 d D U P . .
H134 H -0.121448 0.746477 0.257310 0.117 Uiso 0.5 1 calc R . P . .
C135 C -0.1646(17) 0.8030(8) 0.2566(11) 0.164(13) Uani 0.5 1 d D U P . .
H13G H -0.194383 0.789528 0.236197 0.166 Uiso 0.5 1 calc GR . P . .
H13H H -0.150444 0.823098 0.244724 0.166 Uiso 0.5 1 calc GR . P . .
H13I H -0.205879 0.806225 0.278130 0.166 Uiso 0.5 1 calc GR . P . .
C136 C -0.0135(14) 0.8083(5) 0.2939(7) 0.100(7) Uani 0.5 1 d D U P . .
H13J H -0.017102 0.805358 0.322694 0.151 Uiso 0.5 1 calc GR . P . .
H13K H -0.026107 0.830069 0.287089 0.151 Uiso 0.5 1 calc GR . P . .
H13L H 0.048090 0.802782 0.286346 0.151 Uiso 0.5 1 calc GR . P . .
O49 O 0.5319(7) 0.6940(3) 0.3941(4) 0.1156(15) Uani 0.8 1 d D U P . .
C152 C 0.3770(12) 0.6568(3) 0.4057(6) 0.1156(15) Uani 0.8 1 d D U P . .
H15A H 0.412255 0.652417 0.382540 0.173 Uiso 0.8 1 calc GR . P . .
H15B H 0.314845 0.648438 0.401144 0.173 Uiso 0.8 1 calc GR . P . .
H15C H 0.407051 0.647085 0.429474 0.173 Uiso 0.8 1 calc GR . P . .
C153 C 0.3719(8) 0.6922(3) 0.4121(6) 0.1156(15) Uani 0.8 1 d D U P . .
H15D H 0.324911 0.701118 0.392854 0.139 Uiso 0.8 1 calc R . P . .
H15E H 0.353297 0.696494 0.439325 0.139 Uiso 0.8 1 calc R . P . .
C154 C 0.4652(8) 0.7076(2) 0.4063(5) 0.1156(15) Uani 0.8 1 d D U P . .
C155 C 0.4750(8) 0.74198(19) 0.4184(4) 0.1156(15) Uani 0.8 1 d D U P . .
C160 C 0.5617(7) 0.7554(2) 0.4201(4) 0.1156(15) Uani 0.8 1 d DG U P . .
H160 H 0.613288 0.743420 0.413648 0.139 Uiso 0.8 1 calc R . P . .
C159 C 0.5728(6) 0.7863(3) 0.4312(4) 0.1156(15) Uani 0.8 1 d DG U P . .
H159 H 0.632040 0.795486 0.432338 0.139 Uiso 0.8 1 calc R . P . .
C158 C 0.4973(8) 0.80383(19) 0.4406(4) 0.1156(15) Uani 0.8 1 d DG U P . .
H158 H 0.504891 0.824971 0.448170 0.139 Uiso 0.8 1 calc R . P . .
C157 C 0.4106(7) 0.7904(2) 0.4389(4) 0.1156(15) Uani 0.8 1 d DG U P . .
H157 H 0.358990 0.802391 0.445314 0.139 Uiso 0.8 1 calc R . P . .
C156 C 0.3995(6) 0.7595(3) 0.4278(4) 0.1156(15) Uani 0.8 1 d DG U P . .
H156 H 0.340237 0.750325 0.426624 0.139 Uiso 0.8 1 calc R . P . .
O50 O 0.6197(7) 0.7406(3) 0.5345(4) 0.1298(19) Uani 0.75 1 d D U P . .
C161 C 0.5407(13) 0.7990(4) 0.5490(7) 0.1298(19) Uani 0.75 1 d D U P . .
H16A H 0.576445 0.799831 0.525306 0.195 Uiso 0.75 1 calc GR . P . .
H16B H 0.582457 0.797978 0.572969 0.195 Uiso 0.75 1 calc GR . P . .
H16C H 0.502588 0.817677 0.550031 0.195 Uiso 0.75 1 calc GR . P . .
C162 C 0.4789(10) 0.7700(3) 0.5469(7) 0.1298(19) Uani 0.75 1 d D U P . .
H16D H 0.428586 0.772930 0.526071 0.156 Uiso 0.75 1 calc R . P . .
H16E H 0.451498 0.766954 0.572769 0.156 Uiso 0.75 1 calc R . P . .
C163 C 0.5362(8) 0.7414(2) 0.5370(7) 0.1298(19) Uani 0.75 1 d D U P . .
C166 C 0.4854(8) 0.6549(2) 0.5334(4) 0.1298(19) Uani 0.75 1 d . U P . .
H166 H 0.519129 0.635992 0.533915 0.156 Uiso 0.75 1 calc R . P . .
C165 C 0.5313(6) 0.6831(3) 0.5357(4) 0.1298(19) Uani 1 1 d G U . . .
H165 H 0.596454 0.683578 0.537851 0.156 Uiso 1 1 calc R . . . .
C164 C 0.4820(8) 0.7107(2) 0.5349(4) 0.1298(19) Uani 0.75 1 d DG U P . .
C169 C 0.3867(8) 0.7101(2) 0.5317(4) 0.1298(19) Uani 0.75 1 d G U P . .
H169 H 0.352992 0.728948 0.531141 0.156 Uiso 0.75 1 calc R . P . .
C168 C 0.3408(6) 0.6818(3) 0.5294(4) 0.1298(19) Uani 0.75 1 d G U P . .
H168 H 0.275666 0.681362 0.527205 0.156 Uiso 0.75 1 calc R . P . .
C167 C 0.3901(8) 0.6542(2) 0.5302(4) 0.1298(19) Uani 0.75 1 d G U P . .
H167 H 0.358733 0.634884 0.528592 0.156 Uiso 0.75 1 calc R . P . .
O51 O 0.3067(11) 0.8081(4) 0.5939(5) 0.112(2) Uani 0.5 1 d D U P . .
C171 C 0.2548(16) 0.7719(6) 0.6457(4) 0.112(2) Uani 0.5 1 d D U P . .
H17A H 0.257481 0.748917 0.645200 0.135 Uiso 0.5 1 calc R . P . .
H17B H 0.193787 0.777991 0.654260 0.135 Uiso 0.5 1 calc R . P . .
C172 C 0.2665(16) 0.7845(5) 0.6034(4) 0.112(2) Uani 0.5 1 d D U P . .
C177 C 0.1682(12) 0.7650(4) 0.4986(4) 0.112(2) Uani 0.5 1 d . U P . .
H177 H 0.165789 0.773965 0.472704 0.135 Uiso 0.5 1 calc R . P . .
C178 C 0.2072(12) 0.7815(3) 0.5310(5) 0.112(2) Uani 0.5 1 d G U P . .
H178 H 0.231393 0.801663 0.527243 0.135 Uiso 0.5 1 calc R . P . .
C173 C 0.2108(12) 0.7684(4) 0.5689(4) 0.112(2) Uani 0.5 1 d DG U P . .
C174 C 0.1754(12) 0.7388(4) 0.5744(4) 0.112(2) Uani 0.5 1 d G U P . .
H174 H 0.177911 0.729896 0.600242 0.135 Uiso 0.5 1 calc R . P . .
C175 C 0.1365(11) 0.7224(3) 0.5420(5) 0.112(2) Uani 0.5 1 d G U P . .
H175 H 0.112306 0.702198 0.545703 0.135 Uiso 0.5 1 calc R . P . .
C176 C 0.1329(12) 0.7355(4) 0.5041(4) 0.112(2) Uani 0.5 1 d G U P . .
H176 H 0.106244 0.724231 0.481934 0.135 Uiso 0.5 1 calc R . P . .
C170 C 0.3295(15) 0.7842(7) 0.6760(7) 0.112(2) Uani 0.5 1 d D U P . .
H17C H 0.389317 0.776050 0.669538 0.169 Uiso 0.5 1 calc GR . P . .
H17D H 0.316079 0.777581 0.702905 0.169 Uiso 0.5 1 calc GR . P . .
H17E H 0.330675 0.806981 0.674883 0.169 Uiso 0.5 1 calc GR . 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
Cd1 O6 2.201(5) . ?
Cd1 O9 2.339(8) . ?
Cd1 O10 2.199(5) . ?
Cd1 O17 2.326(5) 4_666 ?
Cd1 O40 2.328(6) 4_677 ?
Cd1 O41 2.420(7) 4_677 ?
Cd1 C133 2.698(9) 4_677 ?
Cd2 O1 2.302(4) 4_665 ?
Cd2 O7 2.209(5) . ?
Cd2 O8 2.278(5) . ?
Cd2 O11 2.244(4) . ?
Cd2 O14 2.267(5) 4_666 ?
Cd2 O17 2.263(4) 4_666 ?
Cd3 O1 2.437(4) 1_554 ?
Cd3 O2 2.337(5) 1_554 ?
Cd3 O14 2.565(6) . ?
Cd3 O15 2.265(5) . ?
Cd3 O16 2.240(6) . ?
Cd3 O26 2.322(5) 4_666 ?
Cd3 O27 2.343(5) 4_666 ?
Cd3 C1 2.735(6) 1_554 ?
Cd3 C88 2.673(7) 4_666 ?
Cd4 Cd6 3.4586(5) . ?
Cd4 O19 2.340(5) 4_675 ?
Cd4 O23 2.389(4) 4_675 ?
Cd4 O32 2.221(4) . ?
Cd4 O35 2.220(5) . ?
Cd4 O36 2.270(12) . ?
Cd4 O37 2.266(4) . ?
Cd5A Cd6 3.4490(12) . ?
Cd5A O30A 2.297(14) . ?
Cd5A O32 2.309(5) . ?
Cd5A O34A 2.243(13) . ?
Cd5B O30B 2.248(16) . ?
Cd5B O32 2.178(4) . ?
Cd5B O33 2.518(13) . ?
Cd5B O34B 2.191(13) . ?
Cd6 O23 2.435(4) 4_675 ?
Cd6 O29 2.215(4) . ?
Cd6 O31 2.242(5) . ?
Cd6 O32 2.216(4) . ?
Cd6 O38 2.309(6) . ?
Cd6 O45 2.302(6) 4_676 ?
Cd7 O19 2.398(5) . ?
Cd7 O20 2.288(6) . ?
Cd7 O21 2.232(12) . ?
Cd7 O22 2.204(4) . ?
Cd7 O44 2.297(7) 1_556 ?
Cd7 O45 2.470(6) 1_556 ?
Cd7 C63 2.682(7) . ?
Cd7 C125 2.706(8) 1_556 ?
O1 C1 1.258(8) . ?
O2 C1 1.263(9) . ?
O3 C8 1.206(7) . ?
O4 C15 1.202(9) . ?
O5 C22 1.215(8) . ?
O6 C29 1.256(10) . ?
O7 C29 1.257(9) . ?
O8 C30 1.229(2) . ?
O10 C33 1.255(8) . ?
O11 C33 1.259(8) . ?
O12 C40 1.214(9) . ?
O13 C47 1.214(8) . ?
O14 C54 1.256(9) . ?
O15 C54 1.227(10) . ?
O16 C55 1.238(12) . ?
O17 C55 1.243(10) . ?
O18 C56 1.226(7) . ?
O19 C63 1.269(9) . ?
O20 C63 1.242(10) . ?
O21 C64 1.229(2) . ?
O22 C67 1.260(8) . ?
O23 C67 1.278(7) . ?
O24 C74 1.223(7) . ?
O25 C81 1.216(8) . ?
O26 C88 1.253(9) . ?
O27 C88 1.251(10) . ?
O28 C89 1.213(7) . ?
O29 C96 1.241(11) . ?
O30A C96 1.290(18) . ?
O30B C96 1.350(18) . ?
O31 C98 1.230(2) . ?
O33 C145 1.229(2) . ?
O34A C97 1.178(17) . ?
O34B C97 1.48(2) . ?
O35 C97 1.215(12) . ?
O36 C101 1.233(2) . ?
O37 C104 1.241(8) . ?
O38 C104 1.267(8) . ?
O39 C111 1.226(8) . ?
O40 C133 1.218(14) . ?
O41 C133 1.262(14) . ?
O42 C126 1.215(8) . ?
O43 C118 1.232(8) . ?
O44 C125 1.243(11) . ?
O45 C125 1.210(10) . ?
N1 H1 0.8800 . ?
N1 C22 1.359(8) . ?
N1 C23 1.405(8) . ?
N2 H2 0.8800 . ?
N2 C15 1.330(9) . ?
N2 C16 1.434(8) . ?
N3 H3 0.8800 . ?
N3 C5 1.415(8) . ?
N3 C8 1.356(8) . ?
N4 C30 1.339(2) . ?
N4 C31 1.449(2) . ?
N4 C32 1.450(2) . ?
N5 H5 0.8800 . ?
N5 C37 1.416(8) . ?
N5 C40 1.350(9) . ?
N6 H6 0.8800 . ?
N6 C47 1.350(8) . ?
N6 C48 1.406(7) . ?
N7 H7 0.8800 . ?
N7 C56 1.346(8) . ?
N7 C57 1.419(8) . ?
N8 C64 1.340(2) . ?
N8 C65 1.450(2) . ?
N8 C66 1.450(2) . ?
N9 H9 0.8800 . ?
N9 C71 1.426(7) . ?
N9 C74 1.348(7) . ?
N10 H10 0.8800 . ?
N10 C81 1.335(8) . ?
N10 C82 1.409(7) . ?
N11 H11 0.8800 . ?
N11 C89 1.358(7) . ?
N11 C90 1.419(7) . ?
N12 C98 1.339(2) . ?
N12 C99 1.450(2) . ?
N12 C100 1.450(2) . ?
N13 C101 1.343(2) . ?
N13 C102 1.450(2) . ?
N13 C103 1.450(2) . ?
N14 H14 0.8800 . ?
N14 C108 1.416(8) . ?
N14 C111 1.355(8) . ?
N15 H15 0.8800 . ?
N15 C126 1.340(8) . ?
N15 C127 1.426(9) . ?
N16 H16 0.8800 . ?
N16 C118 1.355(7) . ?
N16 C119 1.401(7) . ?
C1 C2 1.494(8) . ?
C1A H1A 0.9500 . ?
C1A C1B 1.394(15) . ?
C1A C119 1.411(14) . ?
C1B H1B 0.9500 . ?
C1B C122 1.406(14) . ?
C2 C3 1.371(10) . ?
C2 C7 1.396(9) . ?
C3 H3A 0.9500 . ?
C3 C4 1.390(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(10) . ?
C5 C6 1.390(10) . ?
C6 H6A 0.9500 . ?
C6 C7 1.369(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.510(8) . ?
C9 C10 1.394(8) . ?
C9 C14 1.377(8) . ?
C10 H10A 0.9500 . ?
C10 C11 1.395(8) . ?
C11 C12 1.387(8) . ?
C11 C15 1.516(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(9) . ?
C13 C14 1.386(8) . ?
C13 C22 1.507(8) . ?
C14 H14A 0.9500 . ?
C16 C17 1.333(11) . ?
C16 C21 1.360(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(13) . ?
C19 C20 1.347(12) . ?
C19 C97 1.514(10) 1_546 ?
C20 H20 0.9500 . ?
C20 C21 1.385(10) . ?
C21 H21 0.9500 . ?
C23 C24 1.378(9) . ?
C23 C28 1.399(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(10) . ?
C26 C27 1.382(10) . ?
C26 C29 1.504(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(11) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.510(9) . ?
C34 C35 1.385(10) . ?
C34 C39 1.359(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(9) . ?
C37 C38 1.377(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.497(9) . ?
C41 C42 1.402(8) . ?
C41 C46 1.389(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(9) . ?
C43 C44 1.388(8) . ?
C43 C47 1.507(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(8) . ?
C45 C46 1.401(8) . ?
C45 C56 1.506(8) . ?
C46 H46 0.9500 . ?
C48 C49 1.375(10) . ?
C48 C53 1.395(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.377(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(11) . ?
C51 C52 1.370(10) . ?
C51 C54 1.487(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.400(9) . ?
C53 H53 0.9500 . ?
C55 H55 0.9500 . ?
C57 C58 1.391(12) . ?
C57 C62 1.373(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.392(11) . ?
C60 C61 1.365(11) . ?
C60 C63 1.495(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.393(9) . ?
C62 H62 0.9500 . ?
C64 H64 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.482(8) . ?
C68 C69 1.379(9) . ?
C68 C73 1.370(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.372(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.381(8) . ?
C71 C72 1.372(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.399(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.509(8) . ?
C75 C76 1.373(8) . ?
C75 C80 1.409(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.394(8) . ?
C77 C78 1.386(8) . ?
C77 C81 1.525(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.394(8) . ?
C79 C80 1.386(8) . ?
C79 C89 1.497(7) . ?
C80 H80 0.9500 . ?
C82 C83 1.392(10) . ?
C82 C87 1.376(9) . ?
C83 H83 0.9500 . ?
C83 C84 1.385(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.390(11) . ?
C85 C86 1.380(10) . ?
C85 C88 1.478(9) . ?
C86 H86 0.9500 . ?
C86 C87 1.375(8) . ?
C87 H87 0.9500 . ?
C90 C91 1.393(9) . ?
C90 C95 1.365(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.361(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.382(11) . ?
C93 C94 1.365(10) . ?
C93 C96 1.513(9) . ?
C94 H94 0.9500 . ?
C94 C95 1.384(9) . ?
C95 H95 0.9500 . ?
C98 H98 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C101 H101 0.9500 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C104 C105 1.503(9) . ?
C105 C106 1.363(10) . ?
C105 C110 1.370(9) . ?
C106 H106 0.9500 . ?
C106 C107 1.376(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.358(10) . ?
C108 C109 1.379(9) . ?
C109 H109 0.9500 . ?
C109 C110 1.388(9) . ?
C110 H110 0.9500 . ?
C111 C112 1.508(8) . ?
C112 C113 1.376(8) . ?
C112 C117 1.398(8) . ?
C113 H113 0.9500 . ?
C113 C114 1.403(8) . ?
C114 C115 1.378(8) . ?
C114 C118 1.490(8) . ?
C115 H115 0.9500 . ?
C115 C116 1.390(8) . ?
C116 C117 1.386(8) . ?
C116 C126 1.512(8) . ?
C117 H117 0.9500 . ?
C119 C120 1.38(3) . ?
C119 C124 1.350(9) . ?
C120 H120 0.9500 . ?
C120 C121 1.33(4) . ?
C121 H121 0.9500 . ?
C121 C122 1.53(4) . ?
C122 C123 1.344(11) . ?
C122 C125 1.502(10) . ?
C123 H123 0.9500 . ?
C123 C124 1.391(9) . ?
C124 H124 0.9500 . ?
C127 C128 1.394(11) . ?
C127 C132 1.342(12) . ?
C128 H128 0.9500 . ?
C128 C129 1.383(11) . ?
C129 H129 0.9500 . ?
C129 C130 1.353(14) . ?
C130 C131 1.383(15) . ?
C130 C133 1.527(11) . ?
C131 H131 0.9500 . ?
C131 C132 1.424(12) . ?
C132 H132 0.9500 . ?
C143 H14B 0.9800 . ?
C143 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 C144 1.540(2) . ?
C144 H14E 0.9900 . ?
C144 H14F 0.9900 . ?
C144 C145 1.539(2) . ?
C145 C146 1.539(2) . ?
C149 H149 0.9500 . ?
C149 C148 1.3900 . ?
C149 C150 1.3900 . ?
C148 H148 0.9500 . ?
C148 C147 1.3900 . ?
C147 H147 0.9500 . ?
C147 C146 1.3900 . ?
C146 C151 1.3900 . ?
C151 H151 0.9500 . ?
C151 C150 1.3900 . ?
C150 H150 0.9500 . ?
O46 C137 1.230(2) . ?
N17 C137 1.341(2) . ?
N17 C138 1.450(2) . ?
N17 C139 1.450(2) . ?
C137 H137 0.9500 . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13C 0.9800 . ?
C139 H13D 0.9800 . ?
C139 H13E 0.9800 . ?
C139 H13F 0.9800 . ?
O47 C140 1.229(2) . ?
N19 C140 1.339(2) . ?
N19 C141 1.447(2) . ?
N19 C142 1.450(2) . ?
C140 H140 0.9500 . ?
C141 H14G 0.9800 . ?
C141 H14H 0.9800 . ?
C141 H14I 0.9800 . ?
C142 H14J 0.9800 . ?
C142 H14K 0.9800 . ?
C142 H14L 0.9800 . ?
O48 C134 1.229(2) . ?
N18 C134 1.340(2) . ?
N18 C135 1.449(2) . ?
N18 C136 1.450(2) . ?
C134 H134 0.9500 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
O49 C154 1.230(2) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C152 C153 1.540(2) . ?
C153 H15D 0.9900 . ?
C153 H15E 0.9900 . ?
C153 C154 1.540(2) . ?
C154 C155 1.540(2) . ?
C155 C160 1.3900 . ?
C155 C156 1.3900 . ?
C160 H160 0.9500 . ?
C160 C159 1.3900 . ?
C159 H159 0.9500 . ?
C159 C158 1.3900 . ?
C158 H158 0.9500 . ?
C158 C157 1.3900 . ?
C157 H157 0.9500 . ?
C157 C156 1.3900 . ?
C156 H156 0.9500 . ?
O50 C163 1.229(2) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C161 C162 1.539(2) . ?
C162 H16D 0.9900 . ?
C162 H16E 0.9900 . ?
C162 C163 1.539(2) . ?
C163 C164 1.539(2) . ?
C166 H166 0.9500 . ?
C166 C165 1.3900 . ?
C166 C167 1.3900 . ?
C165 H165 0.9500 . ?
C165 C164 1.3900 . ?
C164 C169 1.3900 . ?
C169 H169 0.9500 . ?
C169 C168 1.3900 . ?
C168 H168 0.9500 . ?
C168 C167 1.3900 . ?
C167 H167 0.9500 . ?
O51 C172 1.229(2) . ?
C171 H17A 0.9900 . ?
C171 H17B 0.9900 . ?
C171 C172 1.539(2) . ?
C171 C170 1.540(2) . ?
C172 C173 1.539(2) . ?
C177 H177 0.9500 . ?
C177 C178 1.3900 . ?
C177 C176 1.3900 . ?
C178 H178 0.9500 . ?
C178 C173 1.3900 . ?
C173 C174 1.3900 . ?
C174 H174 0.9500 . ?
C174 C175 1.3900 . ?
C175 H175 0.9500 . ?
C175 C176 1.3900 . ?
C176 H176 0.9500 . ?
C170 H17C 0.9800 . ?
C170 H17D 0.9800 . ?
C170 H17E 0.9800 . ?

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
O6 Cd1 O9 88.9(3) . . ?
O6 Cd1 O17 91.5(2) . 4_666 ?
O6 Cd1 O40 98.5(3) . 4_677 ?
O6 Cd1 O41 153.0(3) . 4_677 ?
O6 Cd1 C133 125.1(3) . 4_677 ?
O9 Cd1 O41 90.5(3) . 4_677 ?
O9 Cd1 C133 89.4(3) . 4_677 ?
O10 Cd1 O6 110.9(2) . . ?
O10 Cd1 O9 89.3(3) . . ?
O10 Cd1 O17 96.76(19) . 4_666 ?
O10 Cd1 O40 150.1(3) . 4_677 ?
O10 Cd1 O41 96.1(3) . 4_677 ?
O10 Cd1 C133 124.0(3) . 4_677 ?
O17 Cd1 O9 173.3(2) 4_666 . ?
O17 Cd1 O40 87.9(2) 4_666 4_677 ?
O17 Cd1 O41 86.2(2) 4_666 4_677 ?
O17 Cd1 C133 84.9(2) 4_666 4_677 ?
O40 Cd1 O9 85.4(3) 4_677 . ?
O40 Cd1 O41 54.5(3) 4_677 4_677 ?
O40 Cd1 C133 26.8(3) 4_677 4_677 ?
O41 Cd1 C133 27.9(3) 4_677 4_677 ?
O7 Cd2 O1 174.9(2) . 4_665 ?
O7 Cd2 O8 87.53(19) . . ?
O7 Cd2 O11 90.1(2) . . ?
O7 Cd2 O14 92.6(2) . 4_666 ?
O7 Cd2 O17 97.02(19) . 4_666 ?
O8 Cd2 O1 88.74(16) . 4_665 ?
O11 Cd2 O1 93.41(19) . 4_665 ?
O11 Cd2 O8 88.83(17) . . ?
O11 Cd2 O14 176.8(2) . 4_666 ?
O11 Cd2 O17 93.45(17) . 4_666 ?
O14 Cd2 O1 83.78(19) 4_666 4_665 ?
O14 Cd2 O8 89.63(18) 4_666 . ?
O17 Cd2 O1 86.57(17) 4_666 4_665 ?
O17 Cd2 O8 174.90(17) 4_666 . ?
O17 Cd2 O14 87.86(18) 4_666 4_666 ?
O1 Cd3 O14 75.10(14) 1_554 . ?
O1 Cd3 C1 27.39(19) 1_554 1_554 ?
O1 Cd3 C88 129.2(2) 1_554 4_666 ?
O2 Cd3 O1 54.80(17) 1_554 1_554 ?
O2 Cd3 O14 99.76(18) 1_554 . ?
O2 Cd3 O27 91.5(2) 1_554 4_666 ?
O2 Cd3 C1 27.4(2) 1_554 1_554 ?
O2 Cd3 C88 109.8(2) 1_554 4_666 ?
O14 Cd3 C1 86.65(17) . 1_554 ?
O14 Cd3 C88 149.3(2) . 4_666 ?
O15 Cd3 O1 110.86(18) . 1_554 ?
O15 Cd3 O2 89.7(2) . 1_554 ?
O15 Cd3 O14 52.89(19) . . ?
O15 Cd3 O26 91.1(2) . 4_666 ?
O15 Cd3 O27 140.9(2) . 4_666 ?
O15 Cd3 C1 100.9(2) . 1_554 ?
O15 Cd3 C88 117.5(2) . 4_666 ?
O16 Cd3 O1 89.1(2) . 1_554 ?
O16 Cd3 O2 141.7(2) . 1_554 ?
O16 Cd3 O14 80.1(2) . . ?
O16 Cd3 O15 117.9(3) . . ?
O16 Cd3 O26 85.9(2) . 4_666 ?
O16 Cd3 O27 83.0(3) . 4_666 ?
O16 Cd3 C1 115.8(2) . 1_554 ?
O16 Cd3 C88 81.8(2) . 4_666 ?
O26 Cd3 O1 157.10(17) 4_666 1_554 ?
O26 Cd3 O2 121.7(2) 4_666 1_554 ?
O26 Cd3 O14 125.70(18) 4_666 . ?
O26 Cd3 O27 55.7(2) 4_666 4_666 ?
O26 Cd3 C1 145.0(2) 4_666 1_554 ?
O26 Cd3 C88 27.9(2) 4_666 4_666 ?
O27 Cd3 O1 101.52(18) 4_666 1_554 ?
O27 Cd3 O14 162.8(2) 4_666 . ?
O27 Cd3 C1 97.89(18) 4_666 1_554 ?
O27 Cd3 C88 27.9(2) 4_666 4_666 ?
C88 Cd3 C1 123.6(2) 4_666 1_554 ?
O19 Cd4 Cd6 94.81(10) 4_675 . ?
O19 Cd4 O23 81.05(15) 4_675 4_675 ?
O23 Cd4 Cd6 44.73(9) 4_675 . ?
O32 Cd4 Cd6 38.74(10) . . ?
O32 Cd4 O19 81.90(17) . 4_675 ?
O32 Cd4 O23 78.27(14) . 4_675 ?
O32 Cd4 O36 167.0(3) . . ?
O32 Cd4 O37 100.82(17) . . ?
O35 Cd4 Cd6 132.52(19) . . ?
O35 Cd4 O19 99.0(2) . 4_675 ?
O35 Cd4 O23 177.1(2) . 4_675 ?
O35 Cd4 O32 98.9(2) . . ?
O35 Cd4 O36 90.4(4) . . ?
O35 Cd4 O37 97.0(2) . . ?
O36 Cd4 Cd6 135.6(3) . . ?
O36 Cd4 O19 87.7(3) . 4_675 ?
O36 Cd4 O23 92.5(3) . 4_675 ?
O37 Cd4 Cd6 78.10(11) . . ?
O37 Cd4 O19 163.23(17) . 4_675 ?
O37 Cd4 O23 83.31(15) . 4_675 ?
O37 Cd4 O36 87.0(3) . . ?
O30A Cd5A Cd6 66.8(4) . . ?
O30A Cd5A O32 89.4(5) . . ?
O32 Cd5A Cd6 39.36(10) . . ?
O34A Cd5A Cd6 125.2(5) . . ?
O34A Cd5A O30A 159.1(7) . . ?
O34A Cd5A O32 92.9(4) . . ?
O30B Cd5B O33 92.3(6) . . ?
O32 Cd5B O30B 89.4(6) . . ?
O32 Cd5B O33 72.1(4) . . ?
O32 Cd5B O34B 94.1(4) . . ?
O34B Cd5B O30B 174.6(7) . . ?
O34B Cd5B O33 84.9(8) . . ?
Cd5A Cd6 Cd4 61.30(2) . . ?
O23 Cd6 Cd4 43.67(9) 4_675 . ?
O23 Cd6 Cd5A 104.47(9) 4_675 . ?
O29 Cd6 Cd4 140.73(16) . . ?
O29 Cd6 Cd5A 79.44(16) . . ?
O29 Cd6 O23 172.97(18) . 4_675 ?
O29 Cd6 O31 89.6(2) . . ?
O29 Cd6 O32 108.95(19) . . ?
O29 Cd6 O38 90.4(2) . . ?
O29 Cd6 O45 102.8(2) . 4_676 ?
O31 Cd6 Cd4 121.63(16) . . ?
O31 Cd6 Cd5A 142.39(17) . . ?
O31 Cd6 O23 83.82(17) . 4_675 ?
O31 Cd6 O38 91.8(2) . . ?
O31 Cd6 O45 93.0(2) . 4_676 ?
O32 Cd6 Cd4 38.84(10) . . ?
O32 Cd6 Cd5A 41.35(13) . . ?
O32 Cd6 O23 77.38(13) . 4_675 ?
O32 Cd6 O31 160.33(18) . . ?
O32 Cd6 O38 81.7(2) . . ?
O32 Cd6 O45 89.4(2) . 4_676 ?
O38 Cd6 Cd4 67.38(14) . . ?
O38 Cd6 Cd5A 52.83(17) . . ?
O38 Cd6 O23 87.50(17) . 4_675 ?
O45 Cd6 Cd4 99.02(14) 4_676 . ?
O45 Cd6 Cd5A 124.47(16) 4_676 . ?
O45 Cd6 O23 79.99(16) 4_676 4_675 ?
O45 Cd6 O38 166.03(19) 4_676 . ?
O19 Cd7 O45 111.60(18) . 1_556 ?
O19 Cd7 C63 28.2(2) . . ?
O19 Cd7 C125 113.3(3) . 1_556 ?
O20 Cd7 O19 55.72(19) . . ?
O20 Cd7 O44 117.4(3) . 1_556 ?
O20 Cd7 O45 164.6(2) . 1_556 ?
O20 Cd7 C63 27.5(2) . . ?
O20 Cd7 C125 144.6(3) . 1_556 ?
O21 Cd7 O19 146.3(4) . . ?
O21 Cd7 O20 92.7(4) . . ?
O21 Cd7 O44 82.8(5) . 1_556 ?
O21 Cd7 O45 97.2(4) . 1_556 ?
O21 Cd7 C63 119.4(4) . . ?
O21 Cd7 C125 84.9(5) . 1_556 ?
O22 Cd7 O19 103.69(17) . . ?
O22 Cd7 O20 101.6(3) . . ?
O22 Cd7 O21 93.2(5) . . ?
O22 Cd7 O44 140.9(2) . 1_556 ?
O22 Cd7 O45 89.65(19) . 1_556 ?
O22 Cd7 C63 104.8(2) . . ?
O22 Cd7 C125 113.8(2) . 1_556 ?
O44 Cd7 O19 100.6(3) 1_556 . ?
O44 Cd7 O45 52.8(2) 1_556 1_556 ?
O44 Cd7 C63 111.0(3) 1_556 . ?
O44 Cd7 C125 27.2(3) 1_556 1_556 ?
O45 Cd7 C63 139.1(2) 1_556 . ?
O45 Cd7 C125 26.6(2) 1_556 1_556 ?
C63 Cd7 C125 133.1(3) . 1_556 ?
Cd2 O1 Cd3 98.66(15) 4_566 1_556 ?
C1 O1 Cd2 130.5(4) . 4_566 ?
C1 O1 Cd3 89.6(4) . 1_556 ?
C1 O2 Cd3 94.1(4) . 1_556 ?
C29 O6 Cd1 134.9(5) . . ?
C29 O7 Cd2 133.0(5) . . ?
C30 O8 Cd2 116.9(4) . . ?
C33 O10 Cd1 127.2(5) . . ?
C33 O11 Cd2 141.7(4) . . ?
Cd2 O14 Cd3 95.96(17) 4_565 . ?
C54 O14 Cd2 149.1(5) . 4_565 ?
C54 O14 Cd3 85.2(5) . . ?
C54 O15 Cd3 100.2(5) . . ?
C55 O16 Cd3 134.3(5) . . ?
Cd2 O17 Cd1 104.84(17) 4_565 4_565 ?
C55 O17 Cd1 123.5(5) . 4_565 ?
C55 O17 Cd2 130.5(6) . 4_565 ?
Cd4 O19 Cd7 110.38(16) 4_576 . ?
C63 O19 Cd4 143.1(5) . 4_576 ?
C63 O19 Cd7 88.4(4) . . ?
C63 O20 Cd7 94.2(5) . . ?
C64 O21 Cd7 121.4(10) . . ?
C67 O22 Cd7 109.2(4) . . ?
Cd4 O23 Cd6 91.60(14) 4_576 4_576 ?
C67 O23 Cd4 139.5(3) . 4_576 ?
C67 O23 Cd6 128.2(3) . 4_576 ?
C88 O26 Cd3 91.8(4) . 4_565 ?
C88 O27 Cd3 90.9(4) . 4_565 ?
C96 O29 Cd6 122.4(5) . . ?
C96 O30A Cd5A 140.4(11) . . ?
C96 O30B Cd5B 131.3(12) . . ?
C98 O31 Cd6 122.4(5) . . ?
Cd4 O32 Cd5A 102.03(19) . . ?
Cd5B O32 Cd4 122.8(2) . . ?
Cd5B O32 Cd6 113.60(17) . . ?
Cd6 O32 Cd4 102.42(15) . . ?
Cd6 O32 Cd5A 99.30(17) . . ?
C145 O33 Cd5B 154.1(15) . . ?
C97 O34A Cd5A 141.8(12) . . ?
C97 O34B Cd5B 135.0(11) . . ?
C97 O35 Cd4 132.2(6) . . ?
C101 O36 Cd4 118.6(12) . . ?
C104 O37 Cd4 122.9(4) . . ?
C104 O38 Cd6 128.4(5) . . ?
C133 O40 Cd1 93.8(7) . 4_574 ?
C133 O41 Cd1 88.4(6) . 4_574 ?
C125 O44 Cd7 95.0(6) . 1_554 ?
Cd6 O45 Cd7 109.30(19) 4_575 1_554 ?
C125 O45 Cd6 133.3(7) . 4_575 ?
C125 O45 Cd7 87.6(5) . 1_554 ?
C22 N1 H1 115.8 . . ?
C22 N1 C23 128.4(5) . . ?
C23 N1 H1 115.8 . . ?
C15 N2 H2 117.5 . . ?
C15 N2 C16 125.0(6) . . ?
C16 N2 H2 117.5 . . ?
C5 N3 H3 116.7 . . ?
C8 N3 H3 116.7 . . ?
C8 N3 C5 126.5(5) . . ?
C30 N4 C31 120.2(8) . . ?
C30 N4 C32 124.0(8) . . ?
C31 N4 C32 115.2(9) . . ?
C37 N5 H5 117.0 . . ?
C40 N5 H5 117.0 . . ?
C40 N5 C37 126.1(6) . . ?
C47 N6 H6 116.3 . . ?
C47 N6 C48 127.4(5) . . ?
C48 N6 H6 116.3 . . ?
C56 N7 H7 117.5 . . ?
C56 N7 C57 125.0(5) . . ?
C57 N7 H7 117.5 . . ?
C64 N8 C65 129.3(15) . . ?
C64 N8 C66 119.9(14) . . ?
C65 N8 C66 109.3(14) . . ?
C71 N9 H9 117.1 . . ?
C74 N9 H9 117.1 . . ?
C74 N9 C71 125.9(5) . . ?
C81 N10 H10 116.7 . . ?
C81 N10 C82 126.6(5) . . ?
C82 N10 H10 116.7 . . ?
C89 N11 H11 116.4 . . ?
C89 N11 C90 127.2(5) . . ?
C90 N11 H11 116.4 . . ?
C98 N12 C99 120.6(8) . . ?
C98 N12 C100 121.5(7) . . ?
C99 N12 C100 117.9(8) . . ?
C101 N13 C102 113.9(14) . . ?
C101 N13 C103 125.2(14) . . ?
C102 N13 C103 118.6(13) . . ?
C108 N14 H14 116.5 . . ?
C111 N14 H14 116.5 . . ?
C111 N14 C108 127.0(5) . . ?
C126 N15 H15 117.0 . . ?
C126 N15 C127 126.0(6) . . ?
C127 N15 H15 117.0 . . ?
C118 N16 H16 116.7 . . ?
C118 N16 C119 126.6(5) . . ?
C119 N16 H16 116.7 . . ?
O1 C1 Cd3 63.0(3) . 1_556 ?
O1 C1 O2 121.5(6) . . ?
O1 C1 C2 119.7(6) . . ?
O2 C1 Cd3 58.5(3) . 1_556 ?
O2 C1 C2 118.9(6) . . ?
C2 C1 Cd3 177.1(6) . 1_556 ?
C1B C1A H1A 120.2 . . ?
C1B C1A C119 119.7(10) . . ?
C119 C1A H1A 120.2 . . ?
C1A C1B H1B 120.1 . . ?
C1A C1B C122 119.8(10) . . ?
C122 C1B H1B 120.1 . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 C7 119.1(6) . . ?
C7 C2 C1 120.8(6) . . ?
C2 C3 H3A 119.9 . . ?
C2 C3 C4 120.3(7) . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 N3 116.8(6) . . ?
C4 C5 C6 120.6(6) . . ?
C6 C5 N3 122.5(6) . . ?
C5 C6 H6A 120.8 . . ?
C7 C6 C5 118.5(6) . . ?
C7 C6 H6A 120.8 . . ?
C2 C7 H7A 119.1 . . ?
C6 C7 C2 121.9(6) . . ?
C6 C7 H7A 119.1 . . ?
O3 C8 N3 124.9(5) . . ?
O3 C8 C9 121.5(5) . . ?
N3 C8 C9 113.6(5) . . ?
C10 C9 C8 119.7(5) . . ?
C14 C9 C8 119.1(5) . . ?
C14 C9 C10 120.9(5) . . ?
C9 C10 H10A 120.4 . . ?
C9 C10 C11 119.2(5) . . ?
C11 C10 H10A 120.4 . . ?
C10 C11 C15 124.3(6) . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 C15 115.7(5) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C22 121.7(5) . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 C22 117.8(5) . . ?
C9 C14 C13 119.5(5) . . ?
C9 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
O4 C15 N2 123.4(7) . . ?
O4 C15 C11 119.7(6) . . ?
N2 C15 C11 116.8(6) . . ?
C17 C16 N2 118.0(6) . . ?
C17 C16 C21 119.7(7) . . ?
C21 C16 N2 122.2(6) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(8) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(8) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C97 120.6(9) . 1_546 ?
C20 C19 C18 119.1(7) . . ?
C20 C19 C97 120.3(8) . 1_546 ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(7) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 120.0(7) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O5 C22 N1 124.2(6) . . ?
O5 C22 C13 120.9(6) . . ?
N1 C22 C13 114.8(5) . . ?
C24 C23 N1 118.0(6) . . ?
C24 C23 C28 119.3(6) . . ?
C28 C23 N1 122.6(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(6) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C29 121.1(6) . . ?
C27 C26 C25 118.1(6) . . ?
C27 C26 C29 120.8(7) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.5(7) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 H28 120.3 . . ?
C27 C28 C23 119.4(7) . . ?
C27 C28 H28 120.3 . . ?
O6 C29 O7 126.9(7) . . ?
O6 C29 C26 117.5(7) . . ?
O7 C29 C26 115.6(7) . . ?
O8 C30 N4 123.7(7) . . ?
O8 C30 H30 118.2 . . ?
N4 C30 H30 118.2 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O10 C33 O11 125.8(6) . . ?
O10 C33 C34 117.6(6) . . ?
O11 C33 C34 116.6(6) . . ?
C35 C34 C33 119.5(6) . . ?
C39 C34 C33 121.4(6) . . ?
C39 C34 C35 119.0(6) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(6) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.9(6) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 N5 122.2(6) . . ?
C38 C37 N5 117.7(6) . . ?
C38 C37 C36 120.1(6) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(7) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 121.2(7) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
O12 C40 N5 122.1(6) . . ?
O12 C40 C41 120.7(6) . . ?
N5 C40 C41 117.0(6) . . ?
C42 C41 C40 114.5(5) . . ?
C46 C41 C40 126.2(6) . . ?
C46 C41 C42 119.3(5) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.3(5) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C44 119.0(5) . . ?
C42 C43 C47 123.0(5) . . ?
C44 C43 C47 118.0(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(5) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 C56 117.0(5) . . ?
C46 C45 C56 122.4(5) . . ?
C41 C46 C45 119.4(5) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
O13 C47 N6 125.3(6) . . ?
O13 C47 C43 120.0(6) . . ?
N6 C47 C43 114.7(5) . . ?
C49 C48 N6 116.5(6) . . ?
C49 C48 C53 119.6(6) . . ?
C53 C48 N6 123.9(6) . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(7) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(7) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C54 119.4(7) . . ?
C52 C51 C50 118.3(6) . . ?
C52 C51 C54 122.3(6) . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.8(6) . . ?
C53 C52 H52 119.1 . . ?
C48 C53 C52 118.6(6) . . ?
C48 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
O14 C54 C51 118.8(7) . . ?
O15 C54 O14 121.6(7) . . ?
O15 C54 C51 119.5(7) . . ?
O16 C55 O17 128.6(8) . . ?
O16 C55 H55 115.7 . . ?
O17 C55 H55 115.7 . . ?
O18 C56 N7 124.0(5) . . ?
O18 C56 C45 119.8(5) . . ?
N7 C56 C45 116.1(5) . . ?
C58 C57 N7 117.5(7) . . ?
C62 C57 N7 121.6(7) . . ?
C62 C57 C58 120.8(6) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 119.0(8) . . ?
C59 C58 H58 120.5 . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.1(9) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 C63 118.8(7) . . ?
C61 C60 C59 118.4(7) . . ?
C61 C60 C63 122.9(7) . . ?
C60 C61 H61 119.0 . . ?
C60 C61 C62 121.9(7) . . ?
C62 C61 H61 119.0 . . ?
C57 C62 C61 118.7(7) . . ?
C57 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
O19 C63 Cd7 63.3(3) . . ?
O19 C63 C60 118.3(7) . . ?
O20 C63 Cd7 58.3(4) . . ?
O20 C63 O19 121.6(6) . . ?
O20 C63 C60 120.1(7) . . ?
C60 C63 Cd7 175.2(6) . . ?
O21 C64 N8 117.7(15) . . ?
O21 C64 H64 121.2 . . ?
N8 C64 H64 121.2 . . ?
N8 C66 H66A 109.5 . . ?
N8 C66 H66B 109.5 . . ?
N8 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O22 C67 O23 123.4(5) . . ?
O22 C67 C68 117.6(5) . . ?
O23 C67 C68 119.0(5) . . ?
C69 C68 C67 121.0(5) . . ?
C73 C68 C67 120.6(6) . . ?
C73 C68 C69 118.5(6) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 C68 121.6(6) . . ?
C70 C69 H69 119.2 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.5(6) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 N9 118.4(5) . . ?
C72 C71 N9 121.3(5) . . ?
C72 C71 C70 120.2(6) . . ?
C71 C72 H72 120.4 . . ?
C71 C72 C73 119.3(6) . . ?
C73 C72 H72 120.4 . . ?
C68 C73 C72 121.0(6) . . ?
C68 C73 H73 119.5 . . ?
C72 C73 H73 119.5 . . ?
O24 C74 N9 123.9(5) . . ?
O24 C74 C75 120.9(5) . . ?
N9 C74 C75 115.2(5) . . ?
C76 C75 C74 123.3(5) . . ?
C76 C75 C80 118.9(5) . . ?
C80 C75 C74 117.6(5) . . ?
C75 C76 H76 119.4 . . ?
C75 C76 C77 121.1(5) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 C81 115.0(5) . . ?
C78 C77 C76 119.6(5) . . ?
C78 C77 C81 125.3(5) . . ?
C77 C78 H78 119.8 . . ?
C77 C78 C79 120.3(5) . . ?
C79 C78 H78 119.8 . . ?
C78 C79 C89 117.4(5) . . ?
C80 C79 C78 119.4(5) . . ?
C80 C79 C89 122.6(5) . . ?
C75 C80 H80 119.7 . . ?
C79 C80 C75 120.6(5) . . ?
C79 C80 H80 119.7 . . ?
O25 C81 N10 124.4(6) . . ?
O25 C81 C77 118.6(6) . . ?
N10 C81 C77 117.0(5) . . ?
C83 C82 N10 122.8(6) . . ?
C87 C82 N10 118.5(6) . . ?
C87 C82 C83 118.7(6) . . ?
C82 C83 H83 120.6 . . ?
C84 C83 C82 118.8(7) . . ?
C84 C83 H83 120.6 . . ?
C83 C84 H84 118.7 . . ?
C83 C84 C85 122.6(7) . . ?
C85 C84 H84 118.7 . . ?
C84 C85 C88 121.0(7) . . ?
C86 C85 C84 117.4(6) . . ?
C86 C85 C88 121.6(7) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 C85 120.6(6) . . ?
C87 C86 H86 119.7 . . ?
C82 C87 H87 119.1 . . ?
C86 C87 C82 121.9(6) . . ?
C86 C87 H87 119.1 . . ?
O26 C88 Cd3 60.3(3) . 4_565 ?
O26 C88 C85 119.3(7) . . ?
O27 C88 Cd3 61.2(4) . 4_565 ?
O27 C88 O26 121.1(6) . . ?
O27 C88 C85 119.6(7) . . ?
C85 C88 Cd3 171.8(6) . 4_565 ?
O28 C89 N11 123.9(5) . . ?
O28 C89 C79 119.9(5) . . ?
N11 C89 C79 116.2(5) . . ?
C91 C90 N11 116.5(5) . . ?
C95 C90 N11 124.9(5) . . ?
C95 C90 C91 118.5(5) . . ?
C90 C91 H91 119.9 . . ?
C92 C91 C90 120.1(7) . . ?
C92 C91 H91 119.9 . . ?
C91 C92 H92 119.2 . . ?
C91 C92 C93 121.5(7) . . ?
C93 C92 H92 119.2 . . ?
C92 C93 C96 120.7(7) . . ?
C94 C93 C92 118.0(6) . . ?
C94 C93 C96 121.3(7) . . ?
C93 C94 H94 119.5 . . ?
C93 C94 C95 121.1(7) . . ?
C95 C94 H94 119.5 . . ?
C90 C95 C94 120.6(6) . . ?
C90 C95 H95 119.7 . . ?
C94 C95 H95 119.7 . . ?
O29 C96 O30A 122.0(10) . . ?
O29 C96 O30B 123.3(11) . . ?
O29 C96 C93 118.0(7) . . ?
O30A C96 C93 116.7(10) . . ?
O30B C96 C93 112.8(10) . . ?
O34A C97 O35 113.4(13) . . ?
O34A C97 C19 123.5(11) . 1_564 ?
O35 C97 O34B 127.8(10) . . ?
O35 C97 C19 118.0(9) . 1_564 ?
O31 C98 N12 122.8(7) . . ?
O31 C98 H98 118.6 . . ?
N12 C98 H98 118.6 . . ?
N12 C99 H99A 109.5 . . ?
N12 C99 H99B 109.5 . . ?
N12 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N12 C100 H10B 109.5 . . ?
N12 C100 H10C 109.5 . . ?
N12 C100 H10D 109.5 . . ?
H10B C100 H10C 109.5 . . ?
H10B C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
O36 C101 N13 150.4(18) . . ?
O36 C101 H101 104.8 . . ?
N13 C101 H101 104.8 . . ?
N13 C102 H10E 109.5 . . ?
N13 C102 H10F 109.5 . . ?
N13 C102 H10G 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
O37 C104 O38 125.1(6) . . ?
O37 C104 C105 119.0(6) . . ?
O38 C104 C105 115.9(6) . . ?
C106 C105 C104 121.4(6) . . ?
C106 C105 C110 117.9(6) . . ?
C110 C105 C104 120.6(6) . . ?
C105 C106 H106 119.7 . . ?
C105 C106 C107 120.6(7) . . ?
C107 C106 H106 119.7 . . ?
C106 C107 H107 119.2 . . ?
C108 C107 C106 121.6(7) . . ?
C108 C107 H107 119.2 . . ?
C107 C108 N14 117.7(6) . . ?
C107 C108 C109 118.8(6) . . ?
C109 C108 N14 123.3(6) . . ?
C108 C109 H109 120.5 . . ?
C108 C109 C110 118.9(6) . . ?
C110 C109 H109 120.5 . . ?
C105 C110 C109 122.0(6) . . ?
C105 C110 H110 119.0 . . ?
C109 C110 H110 119.0 . . ?
O39 C111 N14 123.6(6) . . ?
O39 C111 C112 119.4(6) . . ?
N14 C111 C112 117.0(5) . . ?
C113 C112 C111 122.9(6) . . ?
C113 C112 C117 120.0(5) . . ?
C117 C112 C111 116.6(5) . . ?
C112 C113 H113 120.0 . . ?
C112 C113 C114 120.0(5) . . ?
C114 C113 H113 120.0 . . ?
C113 C114 C118 116.3(5) . . ?
C115 C114 C113 119.3(5) . . ?
C115 C114 C118 124.3(5) . . ?
C114 C115 H115 119.4 . . ?
C114 C115 C116 121.3(5) . . ?
C116 C115 H115 119.4 . . ?
C115 C116 C126 116.1(5) . . ?
C117 C116 C115 119.1(5) . . ?
C117 C116 C126 124.8(5) . . ?
C112 C117 H117 119.9 . . ?
C116 C117 C112 120.3(5) . . ?
C116 C117 H117 119.9 . . ?
O43 C118 N16 122.4(5) . . ?
O43 C118 C114 120.7(5) . . ?
N16 C118 C114 116.9(5) . . ?
N16 C119 C1A 123.7(7) . . ?
C120 C119 N16 120.4(15) . . ?
C124 C119 N16 118.3(6) . . ?
C124 C119 C1A 117.4(7) . . ?
C124 C119 C120 110.4(13) . . ?
C119 C120 H120 117.8 . . ?
C121 C120 C119 124(3) . . ?
C121 C120 H120 117.8 . . ?
C120 C121 H121 122.4 . . ?
C120 C121 C122 115(3) . . ?
C122 C121 H121 122.4 . . ?
C1B C122 C125 118.2(8) . . ?
C123 C122 C1B 117.9(7) . . ?
C123 C122 C121 106.1(14) . . ?
C123 C122 C125 123.4(7) . . ?
C125 C122 C121 116.3(15) . . ?
C122 C123 H123 119.5 . . ?
C122 C123 C124 121.1(7) . . ?
C124 C123 H123 119.5 . . ?
C119 C124 C123 121.6(7) . . ?
C119 C124 H124 119.2 . . ?
C123 C124 H124 119.2 . . ?
O44 C125 Cd7 57.8(5) . 1_554 ?
O44 C125 C122 121.4(8) . . ?
O45 C125 Cd7 65.8(4) . 1_554 ?
O45 C125 O44 119.9(7) . . ?
O45 C125 C122 118.4(8) . . ?
C122 C125 Cd7 166.2(8) . 1_554 ?
O42 C126 N15 123.6(6) . . ?
O42 C126 C116 119.3(6) . . ?
N15 C126 C116 117.1(5) . . ?
C128 C127 N15 116.1(7) . . ?
C132 C127 N15 123.6(7) . . ?
C132 C127 C128 120.3(7) . . ?
C127 C128 H128 120.1 . . ?
C129 C128 C127 119.8(8) . . ?
C129 C128 H128 120.1 . . ?
C128 C129 H129 119.3 . . ?
C130 C129 C128 121.3(9) . . ?
C130 C129 H129 119.3 . . ?
C129 C130 C131 118.8(8) . . ?
C129 C130 C133 119.9(9) . . ?
C131 C130 C133 121.3(10) . . ?
C130 C131 H131 119.8 . . ?
C130 C131 C132 120.5(9) . . ?
C132 C131 H131 119.8 . . ?
C127 C132 C131 119.1(9) . . ?
C127 C132 H132 120.4 . . ?
C131 C132 H132 120.4 . . ?
O40 C133 Cd1 59.4(5) . 4_574 ?
O40 C133 O41 122.7(9) . . ?
O40 C133 C130 118.6(11) . . ?
O41 C133 Cd1 63.7(5) . 4_574 ?
O41 C133 C130 118.4(11) . . ?
C130 C133 Cd1 169.4(6) . 4_574 ?
H14B C143 H14C 109.5 . . ?
H14B C143 H14D 109.5 . . ?
H14C C143 H14D 109.5 . . ?
C144 C143 H14B 109.5 . . ?
C144 C143 H14C 109.5 . . ?
C144 C143 H14D 109.5 . . ?
C143 C144 H14E 111.0 . . ?
C143 C144 H14F 111.0 . . ?
H14E C144 H14F 109.0 . . ?
C145 C144 C143 103.9(12) . . ?
C145 C144 H14E 111.0 . . ?
C145 C144 H14F 111.0 . . ?
O33 C145 C144 119.3(13) . . ?
O33 C145 C146 115.0(11) . . ?
C146 C145 C144 120.7(11) . . ?
C148 C149 H149 120.0 . . ?
C148 C149 C150 120.0 . . ?
C150 C149 H149 120.0 . . ?
C149 C148 H148 120.0 . . ?
C147 C148 C149 120.0 . . ?
C147 C148 H148 120.0 . . ?
C148 C147 H147 120.0 . . ?
C148 C147 C146 120.0 . . ?
C146 C147 H147 120.0 . . ?
C147 C146 C145 121.3(10) . . ?
C151 C146 C145 118.6(10) . . ?
C151 C146 C147 120.0 . . ?
C146 C151 H151 120.0 . . ?
C146 C151 C150 120.0 . . ?
C150 C151 H151 120.0 . . ?
C149 C150 H150 120.0 . . ?
C151 C150 C149 120.0 . . ?
C151 C150 H150 120.0 . . ?
C137 N17 C138 121.7(11) . . ?
C137 N17 C139 118.1(11) . . ?
C138 N17 C139 119.6(12) . . ?
O46 C137 N17 122.4(10) . . ?
O46 C137 H137 118.8 . . ?
N17 C137 H137 118.8 . . ?
N17 C138 H13A 109.5 . . ?
N17 C138 H13B 109.5 . . ?
N17 C138 H13C 109.5 . . ?
H13A C138 H13B 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
N17 C139 H13D 109.5 . . ?
N17 C139 H13E 109.5 . . ?
N17 C139 H13F 109.5 . . ?
H13D C139 H13E 109.5 . . ?
H13D C139 H13F 109.5 . . ?
H13E C139 H13F 109.5 . . ?
C140 N19 C141 120.4(9) . . ?
C140 N19 C142 118.6(9) . . ?
C141 N19 C142 121.0(10) . . ?
O47 C140 N19 119.7(10) . . ?
O47 C140 H140 120.2 . . ?
N19 C140 H140 120.2 . . ?
N19 C141 H14G 109.5 . . ?
N19 C141 H14H 109.5 . . ?
N19 C141 H14I 109.5 . . ?
H14G C141 H14H 109.5 . . ?
H14G C141 H14I 109.5 . . ?
H14H C141 H14I 109.5 . . ?
N19 C142 H14J 109.5 . . ?
N19 C142 H14K 109.5 . . ?
N19 C142 H14L 109.5 . . ?
H14J C142 H14K 109.5 . . ?
H14J C142 H14L 109.5 . . ?
H14K C142 H14L 109.5 . . ?
C134 N18 C135 119(2) . . ?
C134 N18 C136 123.4(18) . . ?
C135 N18 C136 118(2) . . ?
O48 C134 N18 125.0(17) . . ?
O48 C134 H134 117.5 . . ?
N18 C134 H134 117.5 . . ?
N18 C135 H13G 109.5 . . ?
N18 C135 H13H 109.5 . . ?
N18 C135 H13I 109.5 . . ?
H13G C135 H13H 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
N18 C136 H13J 109.5 . . ?
N18 C136 H13K 109.5 . . ?
N18 C136 H13L 109.5 . . ?
H13J C136 H13K 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C153 C152 H15A 109.5 . . ?
C153 C152 H15B 109.5 . . ?
C153 C152 H15C 109.5 . . ?
C152 C153 H15D 109.4 . . ?
C152 C153 H15E 109.4 . . ?
H15D C153 H15E 108.0 . . ?
C154 C153 C152 111.0(11) . . ?
C154 C153 H15D 109.4 . . ?
C154 C153 H15E 109.4 . . ?
O49 C154 C153 124.3(10) . . ?
O49 C154 C155 118.9(11) . . ?
C153 C154 C155 116.8(9) . . ?
C160 C155 C154 118.7(9) . . ?
C160 C155 C156 120.0 . . ?
C156 C155 C154 121.3(9) . . ?
C155 C160 H160 120.0 . . ?
C155 C160 C159 120.0 . . ?
C159 C160 H160 120.0 . . ?
C160 C159 H159 120.0 . . ?
C158 C159 C160 120.0 . . ?
C158 C159 H159 120.0 . . ?
C159 C158 H158 120.0 . . ?
C157 C158 C159 120.0 . . ?
C157 C158 H158 120.0 . . ?
C158 C157 H157 120.0 . . ?
C158 C157 C156 120.0 . . ?
C156 C157 H157 120.0 . . ?
C155 C156 H156 120.0 . . ?
C157 C156 C155 120.0 . . ?
C157 C156 H156 120.0 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C162 C161 H16A 109.5 . . ?
C162 C161 H16B 109.5 . . ?
C162 C161 H16C 109.5 . . ?
C161 C162 H16D 109.8 . . ?
C161 C162 H16E 109.8 . . ?
C161 C162 C163 109.6(12) . . ?
H16D C162 H16E 108.2 . . ?
C163 C162 H16D 109.8 . . ?
C163 C162 H16E 109.8 . . ?
O50 C163 C162 126.3(10) . . ?
O50 C163 C164 119.0(11) . . ?
C162 C163 C164 114.4(9) . . ?
C165 C166 H166 120.0 . . ?
C165 C166 C167 120.0 . . ?
C167 C166 H166 120.0 . . ?
C166 C165 H165 120.0 . . ?
C164 C165 C166 120.0 . . ?
C164 C165 H165 120.0 . . ?
C165 C164 C163 117.9(9) . . ?
C165 C164 C169 120.0 . . ?
C169 C164 C163 122.1(9) . . ?
C164 C169 H169 120.0 . . ?
C164 C169 C168 120.0 . . ?
C168 C169 H169 120.0 . . ?
C169 C168 H168 120.0 . . ?
C167 C168 C169 120.0 . . ?
C167 C168 H168 120.0 . . ?
C166 C167 H167 120.0 . . ?
C168 C167 C166 120.0 . . ?
C168 C167 H167 120.0 . . ?
H17A C171 H17B 107.9 . . ?
C172 C171 H17A 109.2 . . ?
C172 C171 H17B 109.2 . . ?
C172 C171 C170 111.9(16) . . ?
C170 C171 H17A 109.2 . . ?
C170 C171 H17B 109.2 . . ?
O51 C172 C171 128.0(14) . . ?
O51 C172 C173 114.4(14) . . ?
C171 C172 C173 116.9(13) . . ?
C178 C177 H177 120.0 . . ?
C178 C177 C176 120.0 . . ?
C176 C177 H177 120.0 . . ?
C177 C178 H178 120.0 . . ?
C177 C178 C173 120.0 . . ?
C173 C178 H178 120.0 . . ?
C178 C173 C172 119.7(12) . . ?
C174 C173 C172 119.7(13) . . ?
C174 C173 C178 120.0 . . ?
C173 C174 H174 120.0 . . ?
C175 C174 C173 120.0 . . ?
C175 C174 H174 120.0 . . ?
C174 C175 H175 120.0 . . ?
C174 C175 C176 120.0 . . ?
C176 C175 H175 120.0 . . ?
C177 C176 H176 120.0 . . ?
C175 C176 C177 120.0 . . ?
C175 C176 H176 120.0 . . ?
C171 C170 H17C 109.5 . . ?
C171 C170 H17D 109.5 . . ?
C171 C170 H17E 109.5 . . ?
H17C C170 H17D 109.5 . . ?
H17C C170 H17E 109.5 . . ?
H17D C170 H17E 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1A H1A O43 0.95 2.15 2.770(12) 121.6 . yes
C83 H83 O25 0.95 2.17 2.782(9) 120.6 . yes
C132 H132 O42 0.95 2.17 2.785(10) 121.1 . yes

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 O6 C29 O7 2.7(14) . . . . ?
Cd1 O6 C29 C26 179.6(6) . . . . ?
Cd1 O10 C33 O11 -13.3(12) . . . . ?
Cd1 O10 C33 C34 167.6(5) . . . . ?
Cd1 O17 C55 O16 176.2(10) 4_565 . . . ?
Cd1 O40 C133 O41 -7.3(11) 4_574 . . . ?
Cd1 O40 C133 C130 168.0(7) 4_574 . . . ?
Cd1 O41 C133 O40 7.0(10) 4_574 . . . ?
Cd1 O41 C133 C130 -168.3(7) 4_574 . . . ?
Cd2 O1 C1 Cd3 101.1(4) 4_566 . . 1_556 ?
Cd2 O1 C1 O2 103.3(7) 4_566 . . . ?
Cd2 O1 C1 C2 -77.6(7) 4_566 . . . ?
Cd2 O7 C29 O6 17.2(13) . . . . ?
Cd2 O7 C29 C26 -159.8(5) . . . . ?
Cd2 O8 C30 N4 156.5(7) . . . . ?
Cd2 O11 C33 O10 -8.7(15) . . . . ?
Cd2 O11 C33 C34 170.5(6) . . . . ?
Cd2 O14 C54 O15 -95.9(10) 4_565 . . . ?
Cd2 O14 C54 C51 84.9(12) 4_565 . . . ?
Cd2 O17 C55 O16 -18(2) 4_565 . . . ?
Cd3 O1 C1 O2 2.2(6) 1_556 . . . ?
Cd3 O1 C1 C2 -178.7(5) 1_556 . . . ?
Cd3 O2 C1 O1 -2.3(7) 1_556 . . . ?
Cd3 O2 C1 C2 178.6(5) 1_556 . . . ?
Cd3 O14 C54 O15 -2.2(7) . . . . ?
Cd3 O14 C54 C51 178.6(6) . . . . ?
Cd3 O15 C54 O14 2.6(9) . . . . ?
Cd3 O15 C54 C51 -178.2(6) . . . . ?
Cd3 O16 C55 O17 2(2) . . . . ?
Cd3 O26 C88 O27 -7.3(9) 4_565 . . . ?
Cd3 O26 C88 C85 170.6(7) 4_565 . . . ?
Cd3 O27 C88 O26 7.2(9) 4_565 . . . ?
Cd3 O27 C88 C85 -170.7(7) 4_565 . . . ?
Cd4 O19 C63 Cd7 123.0(7) 4_576 . . . ?
Cd4 O19 C63 O20 121.2(9) 4_576 . . . ?
Cd4 O19 C63 C60 -62.1(11) 4_576 . . . ?
Cd4 O23 C67 O22 -84.1(7) 4_576 . . . ?
Cd4 O23 C67 C68 96.2(7) 4_576 . . . ?
Cd4 O35 C97 O34A -33(2) . . . . ?
Cd4 O35 C97 O34B 20(2) . . . . ?
Cd4 O35 C97 C19 171.1(7) . . . 1_564 ?
Cd4 O36 C101 N13 -148(3) . . . . ?
Cd4 O37 C104 O38 16.4(10) . . . . ?
Cd4 O37 C104 C105 -161.2(4) . . . . ?
Cd5A O30A C96 O29 -6(3) . . . . ?
Cd5A O30A C96 C93 -164.6(15) . . . . ?
Cd5A O34A C97 O35 53(3) . . . . ?
Cd5A O34A C97 C19 -153.2(18) . . . 1_564 ?
Cd5B O30B C96 O29 66(2) . . . . ?
Cd5B O30B C96 C93 -141.7(13) . . . . ?
Cd5B O33 C145 C144 -106(3) . . . . ?
Cd5B O33 C145 C146 49(4) . . . . ?
Cd5B O34B C97 O35 -27(3) . . . . ?
Cd5B O34B C97 C19 179.7(17) . . . 1_564 ?
Cd6 O23 C67 O22 83.4(7) 4_576 . . . ?
Cd6 O23 C67 C68 -96.3(5) 4_576 . . . ?
Cd6 O29 C96 O30A 32.9(18) . . . . ?
Cd6 O29 C96 O30B -17.9(18) . . . . ?
Cd6 O29 C96 C93 -168.5(6) . . . . ?
Cd6 O31 C98 N12 160.1(8) . . . . ?
Cd6 O38 C104 O37 -55.2(11) . . . . ?
Cd6 O38 C104 C105 122.5(6) . . . . ?
Cd6 O45 C125 Cd7 114.6(6) 4_575 . . 1_554 ?
Cd6 O45 C125 O44 93.5(13) 4_575 . . . ?
Cd6 O45 C125 C122 -80.2(11) 4_575 . . . ?
Cd7 O19 C63 O20 -1.8(9) . . . . ?
Cd7 O19 C63 C60 174.9(7) . . . . ?
Cd7 O20 C63 O19 1.9(10) . . . . ?
Cd7 O20 C63 C60 -174.8(7) . . . . ?
Cd7 O21 C64 N8 -173.3(17) . . . . ?
Cd7 O22 C67 O23 2.1(7) . . . . ?
Cd7 O22 C67 C68 -178.1(4) . . . . ?
Cd7 O44 C125 O45 22.8(12) 1_554 . . . ?
Cd7 O44 C125 C122 -163.7(9) 1_554 . . . ?
Cd7 O45 C125 O44 -21.0(12) 1_554 . . . ?
Cd7 O45 C125 C122 165.3(10) 1_554 . . . ?
O1 C1 C2 C3 177.7(7) . . . . ?
O1 C1 C2 C7 -2.4(9) . . . . ?
O2 C1 C2 C3 -3.1(10) . . . . ?
O2 C1 C2 C7 176.7(6) . . . . ?
O3 C8 C9 C10 -129.9(7) . . . . ?
O3 C8 C9 C14 45.4(9) . . . . ?
O10 C33 C34 C35 -168.0(8) . . . . ?
O10 C33 C34 C39 11.8(13) . . . . ?
O11 C33 C34 C35 12.8(12) . . . . ?
O11 C33 C34 C39 -167.4(9) . . . . ?
O12 C40 C41 C42 10.6(11) . . . . ?
O12 C40 C41 C46 -169.8(8) . . . . ?
O22 C67 C68 C69 168.7(6) . . . . ?
O22 C67 C68 C73 -11.1(9) . . . . ?
O23 C67 C68 C69 -11.5(8) . . . . ?
O23 C67 C68 C73 168.7(6) . . . . ?
O24 C74 C75 C76 161.5(7) . . . . ?
O24 C74 C75 C80 -13.6(9) . . . . ?
O33 C145 C146 C147 23(3) . . . . ?
O33 C145 C146 C151 -162.1(17) . . . . ?
O37 C104 C105 C106 175.7(8) . . . . ?
O37 C104 C105 C110 -1.8(10) . . . . ?
O38 C104 C105 C106 -2.1(11) . . . . ?
O38 C104 C105 C110 -179.6(7) . . . . ?
O39 C111 C112 C113 163.0(7) . . . . ?
O39 C111 C112 C117 -9.8(9) . . . . ?
N1 C23 C24 C25 -178.5(7) . . . . ?
N1 C23 C28 C27 179.8(8) . . . . ?
N2 C16 C17 C18 177.2(12) . . . . ?
N2 C16 C21 C20 178.8(9) . . . . ?
N3 C5 C6 C7 175.9(6) . . . . ?
N3 C8 C9 C10 50.1(8) . . . . ?
N3 C8 C9 C14 -134.7(6) . . . . ?
N5 C37 C38 C39 179.6(9) . . . . ?
N5 C40 C41 C42 -173.9(7) . . . . ?
N5 C40 C41 C46 5.7(12) . . . . ?
N6 C48 C49 C50 178.7(9) . . . . ?
N6 C48 C53 C52 -178.3(6) . . . . ?
N7 C57 C58 C59 -174.7(10) . . . . ?
N7 C57 C62 C61 176.5(7) . . . . ?
N9 C71 C72 C73 -177.1(7) . . . . ?
N9 C74 C75 C76 -16.8(9) . . . . ?
N9 C74 C75 C80 168.1(6) . . . . ?
N10 C82 C83 C84 178.9(8) . . . . ?
N10 C82 C87 C86 -178.4(7) . . . . ?
N11 C90 C91 C92 179.9(8) . . . . ?
N11 C90 C95 C94 -177.5(7) . . . . ?
N14 C108 C109 C110 -177.2(7) . . . . ?
N14 C111 C112 C113 -15.6(9) . . . . ?
N14 C111 C112 C117 171.6(6) . . . . ?
N15 C127 C128 C129 178.2(8) . . . . ?
N15 C127 C132 C131 -176.2(10) . . . . ?
N16 C119 C120 C121 -166(3) . . . . ?
N16 C119 C124 C123 174.1(8) . . . . ?
C1 C2 C3 C4 179.5(7) . . . . ?
C1 C2 C7 C6 -179.8(6) . . . . ?
C1A C1B C122 C123 -14(3) . . . . ?
C1A C1B C122 C125 173.5(17) . . . . ?
C1A C119 C124 C123 -14.0(16) . . . . ?
C1B C1A C119 N16 -177.8(15) . . . . ?
C1B C1A C119 C124 11(3) . . . . ?
C1B C122 C123 C124 11.1(18) . . . . ?
C1B C122 C125 Cd7 -77(3) . . . 1_554 ?
C1B C122 C125 O45 178.6(13) . . . . ?
C2 C3 C4 C5 -0.1(13) . . . . ?
C3 C2 C7 C6 0.1(11) . . . . ?
C3 C4 C5 N3 -176.3(7) . . . . ?
C3 C4 C5 C6 0.9(12) . . . . ?
C4 C5 C6 C7 -1.1(10) . . . . ?
C5 N3 C8 O3 4.7(11) . . . . ?
C5 N3 C8 C9 -175.3(6) . . . . ?
C5 C6 C7 C2 0.6(10) . . . . ?
C7 C2 C3 C4 -0.3(12) . . . . ?
C8 N3 C5 C4 -142.9(7) . . . . ?
C8 N3 C5 C6 40.0(11) . . . . ?
C8 C9 C10 C11 171.7(6) . . . . ?
C8 C9 C14 C13 -175.6(6) . . . . ?
C9 C10 C11 C12 4.3(10) . . . . ?
C9 C10 C11 C15 -178.1(7) . . . . ?
C10 C9 C14 C13 -0.4(9) . . . . ?
C10 C11 C12 C13 -1.3(10) . . . . ?
C10 C11 C15 O4 176.3(8) . . . . ?
C10 C11 C15 N2 -4.7(11) . . . . ?
C11 C12 C13 C14 -2.6(10) . . . . ?
C11 C12 C13 C22 175.7(6) . . . . ?
C12 C11 C15 O4 -6.0(12) . . . . ?
C12 C11 C15 N2 173.0(7) . . . . ?
C12 C13 C14 C9 3.5(9) . . . . ?
C12 C13 C22 O5 148.6(7) . . . . ?
C12 C13 C22 N1 -34.7(9) . . . . ?
C14 C9 C10 C11 -3.4(10) . . . . ?
C14 C13 C22 O5 -33.0(10) . . . . ?
C14 C13 C22 N1 143.7(6) . . . . ?
C15 N2 C16 C17 -145.2(11) . . . . ?
C15 N2 C16 C21 39.1(14) . . . . ?
C15 C11 C12 C13 -179.1(6) . . . . ?
C16 N2 C15 O4 -1.2(14) . . . . ?
C16 N2 C15 C11 179.8(7) . . . . ?
C16 C17 C18 C19 6(2) . . . . ?
C17 C16 C21 C20 3.1(16) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C17 C18 C19 C97 179.9(13) . . . 1_546 ?
C18 C19 C20 C21 -2.1(18) . . . . ?
C19 C20 C21 C16 1.5(16) . . . . ?
C21 C16 C17 C18 -7(2) . . . . ?
C22 N1 C23 C24 173.3(7) . . . . ?
C22 N1 C23 C28 -6.8(12) . . . . ?
C22 C13 C14 C9 -174.9(6) . . . . ?
C23 N1 C22 O5 3.0(12) . . . . ?
C23 N1 C22 C13 -173.7(6) . . . . ?
C23 C24 C25 C26 -0.2(11) . . . . ?
C24 C23 C28 C27 -0.3(14) . . . . ?
C24 C25 C26 C27 -2.5(12) . . . . ?
C24 C25 C26 C29 177.7(7) . . . . ?
C25 C26 C27 C28 3.9(14) . . . . ?
C25 C26 C29 O6 176.0(7) . . . . ?
C25 C26 C29 O7 -6.7(11) . . . . ?
C26 C27 C28 C23 -2.5(16) . . . . ?
C27 C26 C29 O6 -3.7(12) . . . . ?
C27 C26 C29 O7 173.5(8) . . . . ?
C28 C23 C24 C25 1.6(11) . . . . ?
C29 C26 C27 C28 -176.4(9) . . . . ?
C31 N4 C30 O8 -3.6(14) . . . . ?
C32 N4 C30 O8 -174.1(11) . . . . ?
C33 C34 C35 C36 178.3(8) . . . . ?
C33 C34 C39 C38 -178.6(9) . . . . ?
C34 C35 C36 C37 0.0(13) . . . . ?
C35 C34 C39 C38 1.2(15) . . . . ?
C35 C36 C37 N5 180.0(8) . . . . ?
C35 C36 C37 C38 1.8(14) . . . . ?
C36 C37 C38 C39 -2.2(15) . . . . ?
C37 N5 C40 O12 -8.4(14) . . . . ?
C37 N5 C40 C41 176.2(7) . . . . ?
C37 C38 C39 C34 0.7(17) . . . . ?
C39 C34 C35 C36 -1.5(13) . . . . ?
C40 N5 C37 C36 34.5(13) . . . . ?
C40 N5 C37 C38 -147.3(9) . . . . ?
C40 C41 C42 C43 179.5(7) . . . . ?
C40 C41 C46 C45 -178.1(7) . . . . ?
C41 C42 C43 C44 -0.5(10) . . . . ?
C41 C42 C43 C47 -177.5(6) . . . . ?
C42 C41 C46 C45 1.5(10) . . . . ?
C42 C43 C44 C45 -0.2(10) . . . . ?
C42 C43 C47 O13 142.1(8) . . . . ?
C42 C43 C47 N6 -35.5(10) . . . . ?
C43 C44 C45 C46 1.6(10) . . . . ?
C43 C44 C45 C56 -173.8(6) . . . . ?
C44 C43 C47 O13 -34.9(11) . . . . ?
C44 C43 C47 N6 147.4(7) . . . . ?
C44 C45 C46 C41 -2.2(10) . . . . ?
C44 C45 C56 O18 38.1(9) . . . . ?
C44 C45 C56 N7 -143.7(7) . . . . ?
C46 C41 C42 C43 -0.2(10) . . . . ?
C46 C45 C56 O18 -137.2(7) . . . . ?
C46 C45 C56 N7 41.0(9) . . . . ?
C47 N6 C48 C49 167.5(8) . . . . ?
C47 N6 C48 C53 -13.9(11) . . . . ?
C47 C43 C44 C45 177.0(6) . . . . ?
C48 N6 C47 O13 -1.8(13) . . . . ?
C48 N6 C47 C43 175.7(6) . . . . ?
C48 C49 C50 C51 -0.1(18) . . . . ?
C49 C48 C53 C52 0.2(11) . . . . ?
C49 C50 C51 C52 -0.1(16) . . . . ?
C49 C50 C51 C54 179.9(10) . . . . ?
C50 C51 C52 C53 0.4(12) . . . . ?
C50 C51 C54 O14 171.5(8) . . . . ?
C50 C51 C54 O15 -7.8(12) . . . . ?
C51 C52 C53 C48 -0.4(11) . . . . ?
C52 C51 C54 O14 -8.6(11) . . . . ?
C52 C51 C54 O15 172.2(7) . . . . ?
C53 C48 C49 C50 0.1(15) . . . . ?
C54 C51 C52 C53 -179.6(7) . . . . ?
C56 N7 C57 C58 -139.6(9) . . . . ?
C56 N7 C57 C62 42.7(12) . . . . ?
C56 C45 C46 C41 172.9(6) . . . . ?
C57 N7 C56 O18 2.0(12) . . . . ?
C57 N7 C56 C45 -176.1(7) . . . . ?
C57 C58 C59 C60 -2(2) . . . . ?
C58 C57 C62 C61 -1.1(12) . . . . ?
C58 C59 C60 C61 -1.5(17) . . . . ?
C58 C59 C60 C63 176.9(11) . . . . ?
C59 C60 C61 C62 3.5(13) . . . . ?
C59 C60 C63 O19 173.0(9) . . . . ?
C59 C60 C63 O20 -10.3(14) . . . . ?
C60 C61 C62 C57 -2.3(11) . . . . ?
C61 C60 C63 O19 -8.8(12) . . . . ?
C61 C60 C63 O20 167.9(9) . . . . ?
C62 C57 C58 C59 3.1(17) . . . . ?
C63 C60 C61 C62 -174.7(7) . . . . ?
C65 N8 C64 O21 3(4) . . . . ?
C66 N8 C64 O21 168(2) . . . . ?
C67 C68 C69 C70 -179.1(6) . . . . ?
C67 C68 C73 C72 179.7(7) . . . . ?
C68 C69 C70 C71 -1.1(10) . . . . ?
C69 C68 C73 C72 -0.1(12) . . . . ?
C69 C70 C71 N9 177.8(6) . . . . ?
C69 C70 C71 C72 1.0(10) . . . . ?
C70 C71 C72 C73 -0.4(12) . . . . ?
C71 N9 C74 O24 -1.2(10) . . . . ?
C71 N9 C74 C75 177.1(6) . . . . ?
C71 C72 C73 C68 -0.1(13) . . . . ?
C73 C68 C69 C70 0.7(10) . . . . ?
C74 N9 C71 C70 150.7(6) . . . . ?
C74 N9 C71 C72 -32.5(10) . . . . ?
C74 C75 C76 C77 -176.5(6) . . . . ?
C74 C75 C80 C79 174.3(6) . . . . ?
C75 C76 C77 C78 3.2(10) . . . . ?
C75 C76 C77 C81 -179.7(6) . . . . ?
C76 C75 C80 C79 -1.0(10) . . . . ?
C76 C77 C78 C79 -2.4(10) . . . . ?
C76 C77 C81 O25 1.4(11) . . . . ?
C76 C77 C81 N10 -178.6(6) . . . . ?
C77 C78 C79 C80 0.0(10) . . . . ?
C77 C78 C79 C89 172.0(6) . . . . ?
C78 C77 C81 O25 178.3(8) . . . . ?
C78 C77 C81 N10 -1.7(11) . . . . ?
C78 C79 C80 C75 1.7(9) . . . . ?
C78 C79 C89 O28 -11.5(9) . . . . ?
C78 C79 C89 N11 171.3(6) . . . . ?
C80 C75 C76 C77 -1.5(10) . . . . ?
C80 C79 C89 O28 160.2(6) . . . . ?
C80 C79 C89 N11 -16.9(9) . . . . ?
C81 N10 C82 C83 -8.0(12) . . . . ?
C81 N10 C82 C87 172.0(7) . . . . ?
C81 C77 C78 C79 -179.2(6) . . . . ?
C82 N10 C81 O25 -2.0(13) . . . . ?
C82 N10 C81 C77 178.0(6) . . . . ?
C82 C83 C84 C85 0.2(16) . . . . ?
C83 C82 C87 C86 1.6(11) . . . . ?
C83 C84 C85 C86 0.2(14) . . . . ?
C83 C84 C85 C88 -177.6(9) . . . . ?
C84 C85 C86 C87 0.2(12) . . . . ?
C84 C85 C88 O26 -6.2(13) . . . . ?
C84 C85 C88 O27 171.8(9) . . . . ?
C85 C86 C87 C82 -1.1(11) . . . . ?
C86 C85 C88 O26 176.1(8) . . . . ?
C86 C85 C88 O27 -6.0(12) . . . . ?
C87 C82 C83 C84 -1.1(13) . . . . ?
C88 C85 C86 C87 178.1(7) . . . . ?
C89 N11 C90 C91 -166.7(7) . . . . ?
C89 N11 C90 C95 9.7(11) . . . . ?
C89 C79 C80 C75 -169.9(6) . . . . ?
C90 N11 C89 O28 -14.5(10) . . . . ?
C90 N11 C89 C79 162.5(6) . . . . ?
C90 C91 C92 C93 -2.5(15) . . . . ?
C91 C90 C95 C94 -1.1(12) . . . . ?
C91 C92 C93 C94 -0.6(15) . . . . ?
C91 C92 C93 C96 -179.7(9) . . . . ?
C92 C93 C94 C95 2.7(13) . . . . ?
C92 C93 C96 O29 165.3(10) . . . . ?
C92 C93 C96 O30A -34.9(17) . . . . ?
C92 C93 C96 O30B 11.7(18) . . . . ?
C93 C94 C95 C90 -1.9(13) . . . . ?
C94 C93 C96 O29 -13.8(15) . . . . ?
C94 C93 C96 O30A 146.0(14) . . . . ?
C94 C93 C96 O30B -167.4(14) . . . . ?
C95 C90 C91 C92 3.3(12) . . . . ?
C96 C93 C94 C95 -178.1(9) . . . . ?
C97 C19 C20 C21 176.4(10) 1_546 . . . ?
C99 N12 C98 O31 3.3(18) . . . . ?
C100 N12 C98 O31 -179.1(12) . . . . ?
C102 N13 C101 O36 19(5) . . . . ?
C103 N13 C101 O36 -144(3) . . . . ?
C104 C105 C106 C107 -179.8(9) . . . . ?
C104 C105 C110 C109 179.8(7) . . . . ?
C105 C106 C107 C108 -0.4(17) . . . . ?
C106 C105 C110 C109 2.3(13) . . . . ?
C106 C107 C108 N14 177.6(9) . . . . ?
C106 C107 C108 C109 3.1(15) . . . . ?
C107 C108 C109 C110 -3.1(12) . . . . ?
C108 N14 C111 O39 -8.4(11) . . . . ?
C108 N14 C111 C112 170.1(6) . . . . ?
C108 C109 C110 C105 0.4(12) . . . . ?
C110 C105 C106 C107 -2.3(15) . . . . ?
C111 N14 C108 C107 173.6(8) . . . . ?
C111 N14 C108 C109 -12.2(11) . . . . ?
C111 C112 C113 C114 -170.1(6) . . . . ?
C111 C112 C117 C116 172.0(6) . . . . ?
C112 C113 C114 C115 -2.2(10) . . . . ?
C112 C113 C114 C118 173.8(6) . . . . ?
C113 C112 C117 C116 -1.0(10) . . . . ?
C113 C114 C115 C116 0.5(10) . . . . ?
C113 C114 C118 O43 -11.1(9) . . . . ?
C113 C114 C118 N16 171.3(6) . . . . ?
C114 C115 C116 C117 0.9(10) . . . . ?
C114 C115 C116 C126 179.2(6) . . . . ?
C115 C114 C118 O43 164.7(7) . . . . ?
C115 C114 C118 N16 -12.9(9) . . . . ?
C115 C116 C117 C112 -0.6(9) . . . . ?
C115 C116 C126 O42 3.8(11) . . . . ?
C115 C116 C126 N15 -178.0(6) . . . . ?
C117 C112 C113 C114 2.4(10) . . . . ?
C117 C116 C126 O42 -177.9(8) . . . . ?
C117 C116 C126 N15 0.2(10) . . . . ?
C118 N16 C119 C1A 4.5(16) . . . . ?
C118 N16 C119 C120 -43(2) . . . . ?
C118 N16 C119 C124 175.8(7) . . . . ?
C118 C114 C115 C116 -175.1(6) . . . . ?
C119 N16 C118 O43 -6.7(11) . . . . ?
C119 N16 C118 C114 170.9(6) . . . . ?
C119 C1A C1B C122 3(3) . . . . ?
C119 C120 C121 C122 -15(6) . . . . ?
C120 C119 C124 C123 30(2) . . . . ?
C120 C121 C122 C123 44(4) . . . . ?
C120 C121 C122 C125 -174(3) . . . . ?
C121 C122 C123 C124 -39(2) . . . . ?
C121 C122 C125 Cd7 -23(4) . . . 1_554 ?
C121 C122 C125 O44 59(2) . . . . ?
C121 C122 C125 O45 -128(2) . . . . ?
C122 C123 C124 C119 3.0(15) . . . . ?
C123 C122 C125 Cd7 111(3) . . . 1_554 ?
C123 C122 C125 O44 -167.2(12) . . . . ?
C123 C122 C125 O45 6.3(17) . . . . ?
C124 C119 C120 C121 -22(5) . . . . ?
C125 C122 C123 C124 -176.7(10) . . . . ?
C126 N15 C127 C128 168.7(8) . . . . ?
C126 N15 C127 C132 -11.8(14) . . . . ?
C126 C116 C117 C112 -178.8(6) . . . . ?
C127 N15 C126 O42 -2.7(13) . . . . ?
C127 N15 C126 C116 179.2(6) . . . . ?
C127 C128 C129 C130 -1.9(14) . . . . ?
C128 C127 C132 C131 3.2(17) . . . . ?
C128 C129 C130 C131 3.0(14) . . . . ?
C128 C129 C130 C133 -175.5(8) . . . . ?
C129 C130 C131 C132 -1.0(17) . . . . ?
C129 C130 C133 Cd1 72(5) . . . 4_574 ?
C129 C130 C133 O40 -4.5(13) . . . . ?
C129 C130 C133 O41 171.0(9) . . . . ?
C130 C131 C132 C127 -2.1(19) . . . . ?
C131 C130 C133 Cd1 -106(5) . . . 4_574 ?
C131 C130 C133 O40 177.1(10) . . . . ?
C131 C130 C133 O41 -7.4(14) . . . . ?
C132 C127 C128 C129 -1.3(14) . . . . ?
C133 C130 C131 C132 177.4(10) . . . . ?
C143 C144 C145 O33 -18(3) . . . . ?
C143 C144 C145 C146 -172(2) . . . . ?
C144 C145 C146 C147 177.5(17) . . . . ?
C144 C145 C146 C151 -7(3) . . . . ?
C145 C146 C151 C150 -175.3(18) . . . . ?
C149 C148 C147 C146 0.0 . . . . ?
C148 C149 C150 C151 0.0 . . . . ?
C148 C147 C146 C145 175.2(18) . . . . ?
C148 C147 C146 C151 0.0 . . . . ?
C147 C146 C151 C150 0.0 . . . . ?
C146 C151 C150 C149 0.0 . . . . ?
C150 C149 C148 C147 0.0 . . . . ?
C138 N17 C137 O46 8(2) . . . . ?
C139 N17 C137 O46 179.7(13) . . . . ?
C141 N19 C140 O47 -179.6(13) . . . . ?
C142 N19 C140 O47 -1(2) . . . . ?
C135 N18 C134 O48 178(3) . . . . ?
C136 N18 C134 O48 -7(4) . . . . ?
O49 C154 C155 C160 -8(2) . . . . ?
O49 C154 C155 C156 172.2(13) . . . . ?
C152 C153 C154 O49 7(3) . . . . ?
C152 C153 C154 C155 -170.3(15) . . . . ?
C153 C154 C155 C160 169.3(12) . . . . ?
C153 C154 C155 C156 -10(2) . . . . ?
C154 C155 C160 C159 -179.5(13) . . . . ?
C154 C155 C156 C157 179.5(13) . . . . ?
C155 C160 C159 C158 0.0 . . . . ?
C160 C155 C156 C157 0.0 . . . . ?
C160 C159 C158 C157 0.0 . . . . ?
C159 C158 C157 C156 0.0 . . . . ?
C158 C157 C156 C155 0.0 . . . . ?
C156 C155 C160 C159 0.0 . . . . ?
O50 C163 C164 C165 9(3) . . . . ?
O50 C163 C164 C169 -170.6(16) . . . . ?
C161 C162 C163 O50 6(3) . . . . ?
C161 C162 C163 C164 178.9(17) . . . . ?
C162 C163 C164 C165 -164.9(15) . . . . ?
C162 C163 C164 C169 16(2) . . . . ?
C163 C164 C169 C168 179.2(15) . . . . ?
C166 C165 C164 C163 -179.2(15) . . . . ?
C166 C165 C164 C169 0.0 . . . . ?
C165 C166 C167 C168 0.0 . . . . ?
C165 C164 C169 C168 0.0 . . . . ?
C164 C169 C168 C167 0.0 . . . . ?
C169 C168 C167 C166 0.0 . . . . ?
C167 C166 C165 C164 0.0 . . . . ?
O51 C172 C173 C178 -2(3) . . . . ?
O51 C172 C173 C174 169.0(19) . . . . ?
C171 C172 C173 C178 170.2(19) . . . . ?
C171 C172 C173 C174 -19(3) . . . . ?
C172 C173 C174 C175 -170.9(19) . . . . ?
C177 C178 C173 C172 170.9(19) . . . . ?
C177 C178 C173 C174 0.0 . . . . ?
C178 C177 C176 C175 0.0 . . . . ?
C178 C173 C174 C175 0.0 . . . . ?
C173 C174 C175 C176 0.0 . . . . ?
C174 C175 C176 C177 0.0 . . . . ?
C176 C177 C178 C173 0.0 . . . . ?
C170 C171 C172 O51 -23(4) . . . . ?
C170 C171 C172 C173 166(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.084 0.000 -0.550 2395.6 633.0 ?
2 -0.169 0.500 -0.115 2395.6 633.0 ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.650
_oxdiff_exptl_absorpt_empirical_full_min 0.610
####################################################################### 
# 
# 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_xstr1393_auto
_database_code_depnum_ccdc_archive 'CCDC 2243761'
loop_
_audit_author_name
_audit_author_address
'Faiza Habib'
;University college London
United Kingdom
;
_audit_update_record             
;
2023-06-12 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        xstr1393
_chemical_formula_moiety         
'0.33(C340 H273 Cd14 N38 O78), 0.67(C7 H9 N), 1.67(C3 H7 N O)'
_chemical_formula_sum            'C123 H108.67 Cd4.67 N15 O27.67'
_chemical_formula_weight         2764.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cd7C130H110N20O30
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.75582(16)
_cell_length_b                   42.9510(3)
_cell_length_c                   33.8388(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.4415(9)
_cell_angle_gamma                90
_cell_volume                     21407.6(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    65029
_cell_measurement_temperature    152(4)
_cell_measurement_theta_max      73.2350
_cell_measurement_theta_min      3.9300
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.325
_exptl_absorpt_coefficient_mu    6.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8382
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            163450
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.477
_diffrn_reflns_theta_min         3.500
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      152(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -18.00   0.75   13.64    --  -42.62 -38.00 -60.00  128
  2  ω    -71.00  24.25   0.75   13.64    --  -42.62  77.00-150.00  127
  3  ω    -83.00 -38.00   0.75   13.64    --  -42.62 125.00-180.00   60
  4  ω    -65.00  27.25   0.75   13.64    --  -42.62  38.00 120.00  123
  5  ω     62.00  89.00   0.75   13.64    --   42.62-125.00  90.00   36
  6  ω     33.00  65.25   0.75   54.56    --  106.06 -45.00 150.00   43
  7  ω     33.00 131.25   0.75   54.56    --  106.06 -45.00 -30.00  131
  8  ω     33.00  69.00   0.75   54.56    --  106.06 -77.00 120.00   48
  9  ω     87.00 177.00   0.75   54.56    --  106.06  30.00  60.00  120
 10  ω    125.00 168.50   0.75   54.56    --  106.06  77.00  90.00   58
 11  ω     23.00 106.25   0.75   54.56    --  106.06 -94.00   0.00  111
 12  ω     68.00 105.50   0.75   54.56    --  106.06 -94.00  60.00   50
 13  ω     26.75 107.00   0.75   54.56    --  106.06 -94.00-180.00  107
 14  ω     62.00 111.50   0.75   54.56    --  106.06-125.00   0.00   66
 15  ω     57.00 106.50   0.75   54.56    --  106.06 -94.00 120.00   66
 16  ω     83.00 109.25   0.75   54.56    --  106.06 -45.00 150.00   35
 17  ω    105.00 133.50   0.75   54.56    --  106.06  77.00-180.00   38
 18  ω     40.00  79.00   0.75   54.56    --  106.06-125.00 -30.00   52
 19  ω     25.00  61.00   0.75   54.56    --  106.06 -94.00-120.00   48
 20  ω     69.00 106.50   0.75   54.56    --  106.06 -94.00-120.00   50
 21  ω     59.00 154.25   0.75   54.56    --  106.06  15.00-180.00  127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0181589000
_diffrn_orient_matrix_UB_12      0.0285913000
_diffrn_orient_matrix_UB_13      0.0268234000
_diffrn_orient_matrix_UB_21      -0.0989869000
_diffrn_orient_matrix_UB_22      -0.0009999000
_diffrn_orient_matrix_UB_23      0.0120758000
_diffrn_orient_matrix_UB_31      0.0285834000
_diffrn_orient_matrix_UB_32      -0.0216643000
_diffrn_orient_matrix_UB_33      0.0348052000
_diffrn_oxdiff_digest_frames     
;
0169dd179f0e55688eee7df58029b775f000106bd6e
;
_diffrn_oxdiff_digest_hkl        
;
011083d7e0903f60a1c24b8d0545f1c3daa147
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                36009
_reflns_number_total             42568
_reflns_odcompleteness_completeness 99.95
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         7.337
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2172
_refine_ls_number_reflns         42568
_refine_ls_number_restraints     863
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1171P)²+156.3455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2409
_refine_ls_wR_factor_ref         0.2526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C161-C159
 1.54 with sigma of 0.02
 N21-C171 = N21-C172 = N22-C177 = N22-C178 = N23-C174 = N23-C175
 1.45 with sigma of 0.002
 N21-C173 = N22-C179 = N23-C176
 1.34 with sigma of 0.002
 O42-C179 = O40-C173 = O41-C176
 1.23 with sigma of 0.002
 C102-C100 = C185-C183 = C186-C181 = C1C-C181 = C44B-C42B = C44A-C42A = C45A-
 C40A = C45B-C40B = C96B-C91B = C95B-C93B = C96A-C91A = C95A-C93A = C89B-C84B =
 C88B-C86B = C89A-C84A = C88A-C86A = C161-C159 = C162-C157
 1.54 with sigma of 0.002
3. Restrained planarity
 C43B, C41B, C42B, C44B
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C37 \\sim C35: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C171 \\sim N21 \\sim C173 \\sim O40 \\sim C172: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C103 \\sim C98 \\sim C99 \\sim C100 \\sim C102: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C37 \\sim C35 \\sim C34 \\sim C33 \\sim C32 \\sim N1 \\sim C36 \\sim C38:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C178) \\sim Ueq, Uanis(N22) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(O42)
\\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(N21) \\sim Ueq,
Uanis(C172) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(O40) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C174) \\sim Ueq, Uanis(N23) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(O41)
\\sim Ueq, Uanis(C175) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C80) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C82) \\sim Ueq,
Uanis(C79) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N10) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C100)
\\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C37) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N20) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C183) \\sim Ueq, Uanis(C185)
\\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C180) \\sim Ueq,
Uanis(C186) \\sim Ueq, Uanis(C1C) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C45A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(N2A)
\\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C41A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2B) \\sim Ueq, Uanis(C39B) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C41B)
\\sim Ueq, Uanis(C42B) \\sim Ueq, Uanis(C43B) \\sim Ueq, Uanis(C44B) \\sim Ueq,
Uanis(C45B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C95B) \\sim Ueq, Uanis(C93B) \\sim Ueq, Uanis(C94B) \\sim Ueq,
Uanis(N12B) \\sim Ueq, Uanis(C90B) \\sim Ueq, Uanis(C91B) \\sim Ueq,
Uanis(C92B) \\sim Ueq, Uanis(C96B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C90A) \\sim Ueq, Uanis(N12A) \\sim Ueq, Uanis(C94A) \\sim Ueq,
Uanis(C91A) \\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C93A) \\sim Ueq,
Uanis(C95A) \\sim Ueq, Uanis(C96A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C85B) \\sim Ueq, Uanis(C86B) \\sim Ueq, Uanis(C87B) \\sim Ueq,
Uanis(C83B) \\sim Ueq, Uanis(C84B) \\sim Ueq, Uanis(C89B) \\sim Ueq,
Uanis(N11B) \\sim Ueq, Uanis(C88B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C41A) = Uanis(C45A) = Uanis(C40A) = Uanis(C39A) = Uanis(N2A) =
Uanis(C43A) = Uanis(C42A)
Uanis(C44B) = Uanis(C42B) = Uanis(C43B) = Uanis(N2B) = Uanis(C39B) =
Uanis(C40B) = Uanis(C45B) = Uanis(C41B)
Uanis(C31B) = Uanis(C31A) = Uanis(O11B) = Uanis(O11A)
Uanis(O20A) = Uanis(O20B)
Uanis(C131) = Uanis(C1B) = Uanis(C1A) = Uanis(C132)
Uanis(C1C) = Uanis(C186)
Uanis(O38) = Uanis(C155) = Uanis(O39)
Uiso(C160) = Uiso(N16) = Uiso(C156) = Uiso(C157) = Uiso(C158) = Uiso(C159) =
Uiso(C161) = Uiso(C162)
Uanis(C37) = Uanis(C35) = Uanis(C34) = Uanis(C33) = Uanis(C38) = Uanis(C32) =
Uanis(N1) = Uanis(C36)
Uanis(N11A) = Uanis(C87A) = Uanis(C86A) = Uanis(C85A) = Uanis(C84A) =
Uanis(C83A) = Uanis(C89A) = Uanis(C88A)
Uanis(N10) = Uanis(C97) = Uanis(C98) = Uanis(C99) = Uanis(C100) = Uanis(C102) =
Uanis(C101) = Uanis(C103)
Uiso(N16) = Uiso(C156) = Uiso(C157) = Uiso(C158) = Uiso(C159) = Uiso(C160) =
Uiso(C161) = Uiso(C162)
Uanis(C185) = Uanis(C183) = Uanis(C184) = Uanis(N20) = Uanis(C182) =
Uanis(C181) = Uanis(C180) = Uanis(C1C) = Uanis(C186)
5. Rigid body (RIGU) restrains
 C91A, C90A, N12A, C94A, C93A, C92A, C95A, C96A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C94B, N12B, C90B, C91B, C92B, C93B, C96A, C96B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C89B, C84B, C83B, N11B, C87B, C86B, C85B, C88B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C84A, C83A, N11A, C87A, C86A, C85A, C88A, C89A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C158, C157, C156, N16, C160, C159, C161, C162
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N16, C156, C157, C158, C159, C160, C162, C161
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O11A(0.7) C131(0.75) H131(0.75) C132(0.75) H132(0.75) C96B(0.5)
 H96A(0.5) H96B(0.5) H96C(0.5) C83A(0.5) H83A(0.5) N11A(0.5) C87A(0.5)
 H87A(0.5) C86A(0.5) C85A(0.5) H85A(0.5) C84A(0.5) C89A(0.5) H89A(0.5)
 H89B(0.5) H89C(0.5) C31A(0.7) H31A(0.7) N2A(0.5) C43A(0.5) H43A(0.5) C42A(0.5)
 C41A(0.5) H41A(0.5) C40A(0.5) C39A(0.5) H39A(0.5) C45A(0.5) H45A(0.5)
 H45B(0.5) H45C(0.5) C90A(0.5) H90A(0.5) C91A(0.5) C92A(0.5) H92A(0.5)
 C93A(0.5) C94A(0.5) H94A(0.5) N12A(0.5) C44A(0.5) H44A(0.5) H44B(0.5)
 H44C(0.5) C88A(0.5) H88A(0.5) H88B(0.5) H88C(0.5) N11B(0.5) C87B(0.5)
 H87B(0.5) C86B(0.5) C85B(0.5) H85B(0.5) C84B(0.5) C83B(0.5) H83B(0.5)
 C94B(0.5) H94B(0.5) C93B(0.5) C92B(0.5) H92B(0.5) C91B(0.5) C90B(0.5)
 H90B(0.5) N12B(0.5) N2B(0.5) C43B(0.5) H43B(0.5) C42B(0.5) C41B(0.5) H41B(0.5)
 C40B(0.5) C39B(0.5) H39B(0.5) C45B(0.5) H45D(0.5) H45E(0.5) H45F(0.5)
 C44B(0.5) H44D(0.5) H44E(0.5) H44F(0.5) C186(0.5) H18B(0.5) H18C(0.5)
 H18D(0.5) O41(0.5) N23(0.5) C174(0.5) H17B(0.5) H17C(0.5) H17D(0.5) C175(0.5)
 H17E(0.5) H17F(0.5) H17G(0.5) C176(0.5) H176(0.5) C96A(0.5) H96D(0.5)
 H96E(0.5) H96F(0.5) C95B(0.5) H95A(0.5) H95B(0.5) H95C(0.5) C89B(0.5)
 H89D(0.5) H89E(0.5) H89F(0.5) C95A(0.5) H95D(0.5) H95E(0.5) H95F(0.5)
 O20B(0.5) O20A(0.5) C31B(0.3) H31B(0.3) O11B(0.3) C1A(0.25) H1AA(0.25)
 H1AB(0.25) C1B(0.25) H1BA(0.25) H1BB(0.25) C88B(0.5) H88D(0.5) H88E(0.5)
 H88F(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5)
 Fixed Uiso: C158(0.14389) C157(0.14389) C156(0.14389) N16(0.14389)
 C160(0.14389) C159(0.14389) C162(0.14389) H37A(0.10328) H37B(0.10328)
 H37C(0.10328) H44A(0.16338) H44B(0.16338) H44C(0.16338) H95A(0.15732)
 H95B(0.15732) H95C(0.15732) H89D(0.10293) H89E(0.10293) H89F(0.10293)
 C161(0.14389)
7.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB)
7.b Aromatic/amide H refined with riding coordinates:
 N15(H15), N14(H14), N13(H13), N17(H17), N19(H19), N18(H18), N8(H8), N7(H7),
 N6(H6), N3(H3), N4(H4), N5(H5), C158(H158), C156(H156), C160(H160), C144(H144),
  C150(H150), C149(H149), C153(H153), C152(H152), C142(H142), C146(H146),
 C165(H165), C166(H166), C168(H168), C169(H169), C136(H136), C135(H135),
 C139(H139), C138(H138), C101(H101), C99(H99), C97(H97), C106(H106), C107(H107),
  C109(H109), C110(H110), C113(H113), C115(H115), C117(H117), C128(H128),
 C129(H129), C131(H131), C132(H132), C120(H120), C121(H121), C123(H123),
 C124(H124), C76(H76), C78(H78), C80(H80), C83A(H83A), C87A(H87A), C85A(H85A),
 C71(H71), C70(H70), C74(H74), C73(H73), C57(H57), C59(H59), C55(H55), C62(H62),
  C63(H63), C65(H65), C66(H66), C49(H49), C48(H48), C52(H52), C51(H51),
 C28(H28), C29(H29), C25(H25), C26(H26), C12(H12), C14(H14A), C10(H10),
 C21(H21), C20(H20), C18(H18A), C17(H17A), C6(H6A), C7(H7A), C3(H3A), C4(H4A),
 C36(H36), C34(H34), C32(H32), C31A(H31A), C43A(H43A), C41A(H41A), C39A(H39A),
 C90A(H90A), C92A(H92A), C94A(H94A), C87B(H87B), C85B(H85B), C83B(H83B),
 C94B(H94B), C92B(H92B), C90B(H90B), C43B(H43B), C41B(H41B), C39B(H39B),
 C180(H180), C182(H182), C184(H184), C176(H176), C179(H179), C173(H173),
 C31B(H31B)
7.c Fitted hexagon refined as free rotating group:
 C158(C157,C156,N16,C160,C159), C83A(N11A,C87A,C86A,C85A,C84A), N2A(C43A,C42A,
 C41A,C40A,C39A), C90A(C91A,C92A,C93A,C94A,N12A), N11B(C87B,C86B,C85B,C84B,
 C83B), C94B(C93B,C92B,C91B,C90B,N12B), N2B(C43B,C42B,C41B,C40B,C39B), N20(C180,
 C181,C182,C183,C184)
7.d Idealised Me refined as rotating group:
 C162(H16A,H16B,H16C), C103(H10A,H10B,H10C), C102(H10D,H10E,H10F), C82(H82A,
 H82B,H82C), C81(H81A,H81B,H81C), C96B(H96A,H96B,H96C), C89A(H89A,H89B,H89C),
 C37(H37A,H37B,H37C), C45A(H45A,H45B,H45C), C44A(H44A,H44B,H44C), C88A(H88A,
 H88B,H88C), C45B(H45D,H45E,H45F), C44B(H44D,H44E,H44F), C186(H18B,H18C,H18D),
 C185(H18E,H18F,H18G), C174(H17B,H17C,H17D), C175(H17E,H17F,H17G), C178(H17H,
 H17I,H17J), C96A(H96D,H96E,H96F), C95B(H95A,H95B,H95C), C89B(H89D,H89E,H89F),
 C95A(H95D,H95E,H95F), C171(H17N,H17O,H17P), C161(H16D,H16E,H16F), C177(H17K,
 H17L,H17M), C38(H38A,H38B,H38C), C172(H17Q,H17R,H17S), C88B(H88D,H88E,H88F),
 C1C(H1CA,H1CB,H1CC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd7 Cd 0.33151(6) 0.13085(2) -0.11158(2) 0.0630(2) Uani 1 1 d . . . . .
Cd5 Cd 0.18549(8) 0.38690(2) 0.33001(2) 0.0823(3) Uani 1 1 d . . . . .
Cd6 Cd 0.08718(5) 0.34172(2) 0.41303(2) 0.05315(16) Uani 1 1 d . . . . .
Cd4 Cd 0.05291(5) 0.42222(2) 0.41438(2) 0.05156(16) Uani 1 1 d . . . . .
Cd2 Cd -0.05000(3) 0.85826(2) 0.44911(2) 0.03416(11) Uani 1 1 d . . . . .
Cd1 Cd 0.15306(3) 0.90235(2) 0.42729(2) 0.03872(12) Uani 1 1 d . . . . .
Cd3 Cd -0.24881(4) 0.90080(2) 0.40625(2) 0.04025(13) Uani 1 1 d . . . . .
O39 O 0.4448(8) 0.17244(17) -0.1151(2) 0.0987(19) Uani 1 1 d . . . . .
O37 O 0.3361(6) 0.13210(19) -0.04657(19) 0.082(2) Uani 1 1 d . . . . .
O36 O 0.4844(5) 0.12232(12) -0.05155(16) 0.0606(17) Uani 1 1 d . . . . .
O35 O 0.3774(4) 0.16872(12) 0.15055(15) 0.0495(13) Uani 1 1 d . . . . .
O32 O 0.5106(9) 0.05184(17) 0.2447(2) 0.114(4) Uani 1 1 d . . . . .
O33 O 0.6620(6) -0.07197(16) 0.3605(2) 0.084(2) Uani 1 1 d . . . . .
O34 O 0.7006(6) -0.04657(16) 0.4143(2) 0.077(2) Uani 1 1 d . . . . .
O31 O 0.4038(4) 0.17284(12) 0.33597(15) 0.0492(13) Uani 1 1 d . . . . .
O30 O 0.1845(6) 0.30925(15) 0.3866(2) 0.072(2) Uani 1 1 d . . . . .
O29 O 0.2002(7) 0.33468(18) 0.3291(2) 0.097(3) Uani 1 1 d . . . . .
O23 O 0.0791(4) 0.38300(11) 0.37446(15) 0.0467(13) Uani 1 1 d . . . . .
O22 O 0.2013(6) 0.36741(18) 0.4487(2) 0.082(2) Uani 1 1 d . . . . .
O19 O 0.1181(6) 0.46076(14) 0.38120(19) 0.0692(19) Uani 1 1 d . . . . .
O18 O 0.2777(7) 0.60619(16) 0.3374(2) 0.085(3) Uani 1 1 d . . . . .
O15 O 0.3947(4) 0.67279(12) 0.16081(15) 0.0453(12) Uani 1 1 d . . . . .
O17 O 0.3436(3) 0.60726(12) -0.02912(15) 0.0432(11) Uani 1 1 d . . . . .
O16 O 0.1951(4) 0.61258(15) -0.03406(16) 0.0549(14) Uani 1 1 d . . . . .
O14 O 0.3498(4) 0.74115(14) 0.28638(19) 0.0596(16) Uani 1 1 d . . . . .
O12 O 0.1672(4) 0.85366(12) 0.40562(18) 0.0505(13) Uani 1 1 d . . . . .
O13 O 0.0442(4) 0.82611(13) 0.42072(17) 0.0500(13) Uani 1 1 d . . . . .
O11A O -0.1280(5) 0.9163(2) 0.3760(3) 0.063(2) Uani 0.7 1 d . . P A 1
O10 O -0.0036(4) 0.89979(13) 0.41412(19) 0.0550(15) Uani 1 1 d . . . . .
O8 O 0.0465(4) 0.86679(17) 0.50146(17) 0.0638(17) Uani 1 1 d . . . . .
O9 O 0.1497(6) 0.90335(19) 0.49290(17) 0.077(2) Uani 1 1 d . . . . .
O7 O 0.2385(10) 0.83077(18) 0.6851(3) 0.135(5) Uani 1 1 d . . . . .
O5 O 0.2616(6) 1.08700(17) 0.8660(3) 0.086(2) Uani 1 1 d . . . . .
O6 O 0.4093(5) 1.08250(12) 0.87153(17) 0.0566(15) Uani 1 1 d . . . . .
O4 O 0.4038(4) 0.92257(11) 0.84526(15) 0.0477(13) Uani 1 1 d . . . . .
O3 O 0.3974(6) 0.80618(15) 0.8533(3) 0.109(4) Uani 1 1 d . . . . .
O2 O 0.3369(5) 0.64911(16) 0.9012(2) 0.074(2) Uani 1 1 d . . . . .
O1 O 0.2037(5) 0.64350(13) 0.8733(2) 0.070(2) Uani 1 1 d . . . . .
O21 O 0.1629(5) 0.41584(14) 0.46328(17) 0.0641(17) Uani 1 1 d . . . . .
O24 O 0.3751(5) 0.42295(13) 0.65128(18) 0.0675(19) Uani 1 1 d . . . . .
O25 O 0.3919(4) 0.28980(12) 0.7247(2) 0.0635(18) Uani 1 1 d . . . . .
O26 O 0.5274(7) 0.40424(15) 0.8265(2) 0.090(3) Uani 1 1 d . . . . .
O28 O 0.6578(5) 0.57163(14) 0.8660(2) 0.0659(17) Uani 1 1 d . . . . .
O27 O 0.6441(6) 0.54287(15) 0.9193(2) 0.079(2) Uani 1 1 d . . . . .
N15 N 0.4596(4) 0.12596(14) 0.13651(17) 0.0408(13) Uani 1 1 d . . . . .
H15 H 0.492818 0.110625 0.146769 0.049 Uiso 1 1 calc R . . . .
N14 N 0.5332(5) 0.06543(15) 0.3081(2) 0.0517(16) Uani 1 1 d . . . . .
H14 H 0.530290 0.081089 0.324798 0.062 Uiso 1 1 calc R . . . .
N13 N 0.4071(5) 0.21096(14) 0.28951(19) 0.0459(15) Uani 1 1 d . . . . .
H13 H 0.433183 0.215650 0.267569 0.055 Uiso 1 1 calc R . . . .
N10 N 0.0724(10) 0.3082(3) 0.4646(4) 0.1178(11) Uani 1 1 d . U . . .
N9 N -0.0264(6) 0.4577(2) 0.4476(2) 0.064(2) Uani 1 1 d . U . . .
N17 N 0.3823(6) 0.37529(16) 0.6236(2) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.403987 0.356396 0.627627 0.071 Uiso 1 1 calc R . . . .
N19 N 0.5374(5) 0.44353(15) 0.7829(2) 0.0546(18) Uani 1 1 d . . . . .
H19 H 0.530396 0.448339 0.757576 0.066 Uiso 1 1 calc R . . . .
N18 N 0.4794(5) 0.29473(15) 0.7818(2) 0.0502(17) Uani 1 1 d . . . . .
H18 H 0.514345 0.307521 0.796131 0.060 Uiso 1 1 calc R . . . .
N8 N 0.2437(6) 0.57805(15) 0.2817(2) 0.0565(18) Uani 1 1 d . . . . .
H8 H 0.242445 0.578380 0.255701 0.068 Uiso 1 1 calc R . . . .
N7 N 0.2662(5) 0.64399(19) 0.1488(2) 0.0563(19) Uani 1 1 d . . . . .
H7 H 0.218152 0.636803 0.160028 0.068 Uiso 1 1 calc R . . . .
N6 N 0.2395(5) 0.72177(15) 0.3239(2) 0.0487(16) Uani 1 1 d . . . . .
H6 H 0.211621 0.704385 0.329690 0.058 Uiso 1 1 calc R . . . .
N1 N 0.3091(8) 0.9046(3) 0.4344(4) 0.0954(8) Uani 1 1 d . U . . .
N3 N 0.2165(5) 0.88188(16) 0.67842(19) 0.0524(17) Uani 1 1 d . . . . .
H3 H 0.219436 0.899929 0.690740 0.063 Uiso 1 1 calc R . . . .
N4 N 0.2928(6) 0.94655(15) 0.8078(3) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.249724 0.943925 0.788957 0.085 Uiso 1 1 calc R . . . .
N5 N 0.2779(5) 0.78269(14) 0.8191(2) 0.0549(19) Uani 1 1 d . . . . .
H5 H 0.234714 0.786284 0.800561 0.066 Uiso 1 1 calc R . . . .
C53 C 0.3019(5) 0.71989(18) 0.2962(2) 0.0451(17) Uani 1 1 d . . . . .
C1 C 0.2716(6) 0.65949(19) 0.8808(3) 0.052(2) Uani 1 1 d . . . . .
C158 C 0.0614(8) 0.1999(3) -0.1244(4) 0.144 Uiso 1 1 d . U . B 1
H158 H 0.012013 0.214067 -0.127880 0.173 Uiso 1 1 calc R . . B 1
C157 C 0.0646(8) 0.1737(3) -0.1483(4) 0.144 Uiso 1 1 d DG U . . .
C156 C 0.1368(10) 0.1530(3) -0.1433(4) 0.144 Uiso 1 1 d G U . B 1
H156 H 0.138967 0.135033 -0.159607 0.173 Uiso 1 1 calc R . . B 1
N16 N 0.2057(7) 0.1585(3) -0.1143(4) 0.144 Uiso 1 1 d G U . B 1
C160 C 0.2025(8) 0.1848(3) -0.0905(3) 0.144 Uiso 1 1 d G U . B 1
H160 H 0.249671 0.188595 -0.070675 0.173 Uiso 1 1 calc R . . B 1
C159 C 0.1303(10) 0.2055(3) -0.0955(4) 0.144 Uiso 1 1 d DG U . B 1
C162 C -0.0136(11) 0.1660(5) -0.1790(5) 0.144 Uiso 1 1 d D U . C 1
H16A H -0.069844 0.175547 -0.170784 0.216 Uiso 1 1 calc GR . . C 1
H16B H -0.021392 0.143394 -0.180754 0.216 Uiso 1 1 calc GR . . C 1
H16C H 0.000652 0.174251 -0.204888 0.216 Uiso 1 1 calc GR . . C 1
C144 C 0.4675(6) 0.11007(19) 0.2191(2) 0.051(2) Uani 1 1 d . . . . .
H144 H 0.475177 0.093618 0.200843 0.061 Uiso 1 1 calc R . . . .
C155 C 0.4209(12) 0.1769(3) -0.1499(4) 0.0987(19) Uani 1 1 d . . . . .
C154 C 0.4145(8) 0.12737(17) -0.0317(2) 0.057(2) Uani 1 1 d . . . . .
C151 C 0.4269(7) 0.12813(18) 0.0129(2) 0.052(2) Uani 1 1 d . . . . .
C150 C 0.3529(9) 0.1299(3) 0.0355(3) 0.085(4) Uani 1 1 d . . . . .
H150 H 0.293947 0.131573 0.022775 0.102 Uiso 1 1 calc R . . . .
C149 C 0.3625(7) 0.1292(3) 0.0761(3) 0.069(3) Uani 1 1 d . . . . .
H149 H 0.310373 0.129862 0.091277 0.083 Uiso 1 1 calc R . . . .
C148 C 0.4475(6) 0.12766(17) 0.0948(2) 0.0437(17) Uani 1 1 d . . . . .
C153 C 0.5222(7) 0.1253(2) 0.0725(2) 0.060(2) Uani 1 1 d . . . . .
H153 H 0.581472 0.123547 0.084934 0.071 Uiso 1 1 calc R . . . .
C152 C 0.5094(7) 0.1256(2) 0.0313(3) 0.062(2) Uani 1 1 d . . . . .
H152 H 0.560811 0.123841 0.015885 0.074 Uiso 1 1 calc R . . . .
C147 C 0.4238(6) 0.14618(17) 0.1615(2) 0.0436(16) Uani 1 1 d . . . . .
C143 C 0.4433(6) 0.13924(18) 0.2048(2) 0.0457(18) Uani 1 1 d . . . . .
C142 C 0.4302(6) 0.16296(17) 0.2312(2) 0.0450(17) Uani 1 1 d . . . . .
H142 H 0.413871 0.183146 0.221742 0.054 Uiso 1 1 calc R . . . .
C141 C 0.4410(5) 0.15733(17) 0.2722(2) 0.0407(16) Uani 1 1 d . . . . .
C146 C 0.4662(5) 0.12786(17) 0.2854(2) 0.0437(16) Uani 1 1 d . . . . .
H146 H 0.473512 0.124010 0.313068 0.052 Uiso 1 1 calc R . . . .
C145 C 0.4808(6) 0.10403(18) 0.2593(2) 0.0495(19) Uani 1 1 d . . . . .
C163 C 0.5085(8) 0.0716(2) 0.2700(2) 0.062(3) Uani 1 1 d . . . . .
C164 C 0.5630(6) 0.03690(19) 0.3244(2) 0.0519(19) Uani 1 1 d . . . . .
C165 C 0.5935(6) 0.0368(2) 0.3647(3) 0.057(2) Uani 1 1 d . . . . .
H165 H 0.592576 0.055483 0.379805 0.069 Uiso 1 1 calc R . . . .
C166 C 0.6249(7) 0.0093(2) 0.3821(3) 0.059(2) Uani 1 1 d . . . . .
H166 H 0.644765 0.009445 0.409336 0.071 Uiso 1 1 calc R . . . .
C167 C 0.6282(6) -0.0180(2) 0.3612(3) 0.056(2) Uani 1 1 d . . . . .
C168 C 0.5961(10) -0.0179(3) 0.3228(3) 0.086(4) Uani 1 1 d . . . . .
H168 H 0.594201 -0.036902 0.308407 0.103 Uiso 1 1 calc R . . . .
C169 C 0.5655(9) 0.0097(3) 0.3037(3) 0.084(4) Uani 1 1 d . . . . .
H169 H 0.546605 0.009334 0.276362 0.101 Uiso 1 1 calc R . . . .
C170 C 0.6648(7) -0.0474(2) 0.3803(3) 0.062(2) Uani 1 1 d . . . . .
C140 C 0.4165(6) 0.18102(17) 0.3020(2) 0.0435(16) Uani 1 1 d . . . . .
C137 C 0.3608(6) 0.23543(17) 0.3073(2) 0.0447(17) Uani 1 1 d . . . . .
C136 C 0.3355(7) 0.26006(19) 0.2836(3) 0.055(2) Uani 1 1 d . . . . .
H136 H 0.350859 0.260155 0.256699 0.066 Uiso 1 1 calc R . . . .
C135 C 0.2884(7) 0.2845(2) 0.2978(3) 0.064(2) Uani 1 1 d . . . . .
H135 H 0.271690 0.301410 0.280873 0.076 Uiso 1 1 calc R . . . .
C134 C 0.2647(6) 0.28492(19) 0.3369(3) 0.0508(19) Uani 1 1 d . . . . .
C139 C 0.2896(8) 0.2603(2) 0.3607(3) 0.065(3) Uani 1 1 d . . . . .
H139 H 0.273236 0.260236 0.387450 0.078 Uiso 1 1 calc R . . . .
C138 C 0.3387(8) 0.2351(2) 0.3465(3) 0.066(3) Uani 1 1 d . . . . .
H138 H 0.356334 0.218205 0.363398 0.080 Uiso 1 1 calc R . . . .
C133 C 0.2128(7) 0.3118(2) 0.3523(3) 0.064(2) Uani 1 1 d . . . . .
C101 C -0.0055(13) 0.3018(4) 0.4764(5) 0.1178(11) Uani 1 1 d . U . . .
H101 H -0.058419 0.306046 0.459938 0.141 Uiso 1 1 calc R . . . .
C100 C -0.0133(10) 0.2879(4) 0.5153(5) 0.1178(11) Uani 1 1 d D U . . .
C99 C 0.0542(12) 0.2823(4) 0.5347(6) 0.1178(11) Uani 1 1 d . U . . .
H99 H 0.046591 0.274736 0.560659 0.141 Uiso 1 1 calc R . . . .
C98 C 0.1381(13) 0.2854(4) 0.5246(5) 0.1178(11) Uani 1 1 d . U . . .
C97 C 0.1459(13) 0.3012(4) 0.4854(5) 0.1178(11) Uani 1 1 d . U . . .
H97 H 0.203714 0.305842 0.475940 0.141 Uiso 1 1 calc R . . . .
C103 C 0.2282(12) 0.2765(4) 0.5452(5) 0.1178(11) Uani 1 1 d . U . . .
H10A H 0.246490 0.292472 0.564787 0.177 Uiso 1 1 calc GR . . . .
H10B H 0.274252 0.274859 0.525630 0.177 Uiso 1 1 calc GR . . . .
H10C H 0.222162 0.256428 0.558548 0.177 Uiso 1 1 calc GR . . . .
C102 C -0.1109(9) 0.2829(4) 0.5277(5) 0.1178(11) Uani 1 1 d D U . . .
H10D H -0.154052 0.290406 0.506713 0.177 Uiso 1 1 calc GR . . . .
H10E H -0.119624 0.294438 0.552178 0.177 Uiso 1 1 calc GR . . . .
H10F H -0.121027 0.260665 0.532175 0.177 Uiso 1 1 calc GR . . . .
C104 C 0.2019(7) 0.3909(2) 0.4712(3) 0.058(2) Uani 1 1 d . . . . .
C105 C 0.2551(7) 0.3878(2) 0.5105(3) 0.057(2) Uani 1 1 d . . . . .
C106 C 0.2559(9) 0.4109(2) 0.5368(3) 0.082(4) Uani 1 1 d . . . . .
H106 H 0.227165 0.430016 0.529655 0.099 Uiso 1 1 calc R . . . .
C107 C 0.2977(10) 0.4077(2) 0.5744(3) 0.092(5) Uani 1 1 d . . . . .
H107 H 0.295608 0.424590 0.592487 0.111 Uiso 1 1 calc R . . . .
C108 C 0.3409(7) 0.38160(19) 0.5861(2) 0.056(2) Uani 1 1 d . . . . .
C109 C 0.3402(13) 0.3579(3) 0.5584(4) 0.125(7) Uani 1 1 d . . . . .
H109 H 0.368785 0.338603 0.565152 0.150 Uiso 1 1 calc R . . . .
C110 C 0.2990(14) 0.3619(3) 0.5218(4) 0.133(8) Uani 1 1 d . . . . .
H110 H 0.301625 0.345303 0.503324 0.160 Uiso 1 1 calc R . . . .
C111 C 0.3920(7) 0.39561(18) 0.6540(2) 0.053(2) Uani 1 1 d . . . . .
C112 C 0.4261(6) 0.38225(16) 0.6930(2) 0.0447(17) Uani 1 1 d . . . . .
C113 C 0.4566(6) 0.40348(17) 0.7225(2) 0.052(2) Uani 1 1 d . . . . .
H113 H 0.458460 0.425090 0.716648 0.062 Uiso 1 1 calc R . . . .
C114 C 0.4838(6) 0.39314(17) 0.7599(2) 0.0445(17) Uani 1 1 d . . . . .
C115 C 0.4791(6) 0.36138(16) 0.7689(2) 0.0459(18) Uani 1 1 d . . . . .
H115 H 0.497068 0.354317 0.794775 0.055 Uiso 1 1 calc R . . . .
C116 C 0.4486(5) 0.34034(16) 0.7404(2) 0.0427(17) Uani 1 1 d . . . . .
C117 C 0.4240(6) 0.35063(17) 0.7022(2) 0.049(2) Uani 1 1 d . . . . .
H117 H 0.405582 0.335974 0.682318 0.059 Uiso 1 1 calc R . . . .
C126 C 0.4383(6) 0.30623(17) 0.7477(2) 0.0475(19) Uani 1 1 d . . . . .
C127 C 0.4706(7) 0.26406(19) 0.7960(3) 0.062(3) Uani 1 1 d . . . . .
C128 C 0.5091(10) 0.2568(2) 0.8303(4) 0.095(5) Uani 1 1 d . . . . .
H128 H 0.547291 0.271745 0.843655 0.114 Uiso 1 1 calc R . . . .
C129 C 0.4965(10) 0.2280(3) 0.8483(4) 0.090(4) Uani 1 1 d . . . . .
H129 H 0.523743 0.224151 0.873947 0.108 Uiso 1 1 calc R . . . .
C130 C 0.4472(10) 0.2061(2) 0.8299(3) 0.081(4) Uani 1 1 d . . . . .
C131 C 0.4361(14) 0.2099(3) 0.7898(4) 0.087(4) Uani 0.75 1 d . . P D 1
H131 H 0.419483 0.192470 0.773710 0.104 Uiso 0.75 1 calc R . P D 1
C132 C 0.4482(15) 0.2383(3) 0.7723(4) 0.087(4) Uani 0.75 1 d . . P D 1
H132 H 0.441422 0.240383 0.744343 0.104 Uiso 0.75 1 calc R . P D 1
C118 C 0.5192(7) 0.41425(18) 0.7930(3) 0.054(2) Uani 1 1 d . . . . .
C119 C 0.5669(7) 0.46745(18) 0.8093(3) 0.054(2) Uani 1 1 d . . . . .
C120 C 0.5894(7) 0.4959(2) 0.7920(3) 0.059(2) Uani 1 1 d . . . . .
H120 H 0.585922 0.497991 0.764019 0.071 Uiso 1 1 calc R . . . .
C121 C 0.6164(7) 0.5209(2) 0.8155(3) 0.066(3) Uani 1 1 d . . . . .
H121 H 0.631884 0.540039 0.803654 0.079 Uiso 1 1 calc R . . . .
C122 C 0.6210(7) 0.5181(2) 0.8562(3) 0.063(2) Uani 1 1 d . . . . .
C123 C 0.6000(10) 0.4904(2) 0.8729(3) 0.084(4) Uani 1 1 d . . . . .
H123 H 0.603009 0.488558 0.900897 0.100 Uiso 1 1 calc R . . . .
C124 C 0.5736(10) 0.4643(2) 0.8492(3) 0.086(4) Uani 1 1 d . . . . .
H124 H 0.560902 0.444874 0.861130 0.103 Uiso 1 1 calc R . . . .
C125 C 0.6449(6) 0.5463(2) 0.8816(3) 0.063(2) Uani 1 1 d . . . . .
C76 C -0.0282(8) 0.4870(3) 0.4327(4) 0.078(3) Uani 1 1 d . U . . .
H76 H 0.005288 0.491183 0.410156 0.093 Uiso 1 1 calc R . . . .
C77 C -0.0769(9) 0.5113(3) 0.4488(4) 0.088(3) Uani 1 1 d . U . . .
C78 C -0.1248(10) 0.5038(4) 0.4813(4) 0.098(4) Uani 1 1 d . U . . .
H78 H -0.162145 0.519230 0.492262 0.118 Uiso 1 1 calc R . . . .
C79 C -0.1202(10) 0.4757(4) 0.4976(5) 0.097(4) Uani 1 1 d . U . . .
C80 C -0.0683(9) 0.4522(3) 0.4773(4) 0.088(3) Uani 1 1 d . U . . .
H80 H -0.066731 0.431590 0.487571 0.106 Uiso 1 1 calc R . . . .
C82 C -0.1669(16) 0.4649(6) 0.5349(7) 0.163(8) Uani 1 1 d . U . . .
H82A H -0.123765 0.466323 0.557985 0.245 Uiso 1 1 calc GR . . . .
H82B H -0.187272 0.443351 0.531378 0.245 Uiso 1 1 calc GR . . . .
H82C H -0.219333 0.478331 0.538934 0.245 Uiso 1 1 calc GR . . . .
C81 C -0.0634(14) 0.5435(5) 0.4327(6) 0.142(7) Uani 1 1 d . U . . .
H81A H -0.002123 0.545330 0.423330 0.213 Uiso 1 1 calc GR . . . .
H81B H -0.071276 0.558891 0.453680 0.213 Uiso 1 1 calc GR . . . .
H81C H -0.108216 0.547401 0.410697 0.213 Uiso 1 1 calc GR . . . .
C96B C -0.1916(10) 0.4038(7) 0.2405(10) 0.110(6) Uani 0.5 1 d D U P E 2
H96A H -0.212148 0.400978 0.212665 0.166 Uiso 0.5 1 calc GR . P E 2
H96B H -0.196269 0.425775 0.247697 0.166 Uiso 0.5 1 calc GR . P E 2
H96C H -0.229779 0.391292 0.257221 0.166 Uiso 0.5 1 calc GR . P E 2
C83A C 0.3204(10) 0.3761(4) 0.2550(4) 0.096(3) Uani 0.5 1 d . U P F 1
H83A H 0.271477 0.362724 0.246891 0.115 Uiso 0.5 1 calc R . P F 1
N11A N 0.3204(10) 0.3915(4) 0.2911(4) 0.096(3) Uani 0.5 1 d G U P F 1
C87A C 0.3920(12) 0.4111(4) 0.3029(4) 0.096(3) Uani 0.5 1 d G U P F 1
H87A H 0.391995 0.421589 0.327578 0.115 Uiso 0.5 1 calc R . P F 1
C86A C 0.4636(11) 0.4153(4) 0.2785(5) 0.096(3) Uani 0.5 1 d DG U P F 1
C85A C 0.4636(10) 0.3999(4) 0.2424(4) 0.096(3) Uani 0.5 1 d G U P F 1
H85A H 0.512583 0.402736 0.225769 0.115 Uiso 0.5 1 calc R . P F 1
C84A C 0.3920(12) 0.3803(4) 0.2306(4) 0.096(3) Uani 0.5 1 d DG U P F 1
C89A C 0.388(2) 0.3635(6) 0.1904(5) 0.096(3) Uani 0.5 1 d D U P F 1
H89A H 0.338522 0.348415 0.189114 0.144 Uiso 0.5 1 calc GR . P F 1
H89B H 0.445958 0.352602 0.187288 0.144 Uiso 0.5 1 calc GR . P F 1
H89C H 0.378583 0.378783 0.169025 0.144 Uiso 0.5 1 calc GR . P F 1
C75 C 0.1518(10) 0.4618(2) 0.3478(4) 0.086(4) Uani 1 1 d . . . . .
C72 C 0.1739(9) 0.4927(2) 0.3315(3) 0.075(3) Uani 1 1 d . . . . .
C71 C 0.1590(9) 0.5196(2) 0.3508(3) 0.076(3) Uani 1 1 d . . . . .
H71 H 0.132742 0.518743 0.375697 0.091 Uiso 1 1 calc R . . . .
C70 C 0.1803(9) 0.5483(2) 0.3356(3) 0.073(3) Uani 1 1 d . . . . .
H70 H 0.168150 0.566771 0.349667 0.088 Uiso 1 1 calc R . . . .
C69 C 0.2194(8) 0.5498(2) 0.2998(3) 0.063(2) Uani 1 1 d . . . . .
C74 C 0.2340(10) 0.5230(2) 0.2792(4) 0.088(4) Uani 1 1 d . . . . .
H74 H 0.258823 0.524125 0.253944 0.106 Uiso 1 1 calc R . . . .
C73 C 0.2126(12) 0.4941(3) 0.2948(4) 0.103(5) Uani 1 1 d . . . . .
H73 H 0.224275 0.475502 0.280721 0.123 Uiso 1 1 calc R . . . .
C68 C 0.2686(7) 0.6045(2) 0.3008(3) 0.058(2) Uani 1 1 d . . . . .
C56 C 0.2835(6) 0.63276(18) 0.2761(2) 0.0452(17) Uani 1 1 d . . . . .
C57 C 0.2913(6) 0.63241(18) 0.2353(2) 0.0453(17) Uani 1 1 d . . . . .
H57 H 0.284673 0.613460 0.220913 0.054 Uiso 1 1 calc R . . . .
C58 C 0.3088(5) 0.66007(18) 0.2157(2) 0.0440(16) Uani 1 1 d . . . . .
C59 C 0.3155(5) 0.68786(17) 0.2359(2) 0.0402(15) Uani 1 1 d . . . . .
H59 H 0.329001 0.706453 0.222265 0.048 Uiso 1 1 calc R . . . .
C54 C 0.3025(5) 0.68885(17) 0.2761(2) 0.0431(16) Uani 1 1 d . . . . .
C55 C 0.2920(6) 0.66114(18) 0.2966(2) 0.0465(17) Uani 1 1 d . . . . .
H55 H 0.290638 0.661400 0.324589 0.056 Uiso 1 1 calc R . . . .
C60 C 0.3279(5) 0.65970(17) 0.1725(2) 0.0421(16) Uani 1 1 d . . . . .
C61 C 0.2711(6) 0.6380(2) 0.1083(2) 0.0495(19) Uani 1 1 d . . . . .
C62 C 0.1904(6) 0.6380(3) 0.0854(3) 0.075(3) Uani 1 1 d . . . . .
H62 H 0.134964 0.643361 0.096557 0.090 Uiso 1 1 calc R . . . .
C63 C 0.1916(6) 0.6297(3) 0.0452(3) 0.070(3) Uani 1 1 d . . . . .
H63 H 0.136670 0.629989 0.029043 0.083 Uiso 1 1 calc R . . . .
C64 C 0.2698(5) 0.62151(19) 0.0292(2) 0.0440(17) Uani 1 1 d . . . . .
C65 C 0.3503(6) 0.62186(19) 0.0525(2) 0.0465(17) Uani 1 1 d . . . . .
H65 H 0.405440 0.616406 0.041108 0.056 Uiso 1 1 calc R . . . .
C66 C 0.3514(5) 0.63009(19) 0.0922(2) 0.0452(17) Uani 1 1 d . . . . .
H66 H 0.406813 0.630230 0.107995 0.054 Uiso 1 1 calc R . . . .
C67 C 0.2702(6) 0.61351(18) -0.0142(2) 0.0471(18) Uani 1 1 d . . . . .
C50 C 0.2143(6) 0.74907(18) 0.3445(3) 0.0489(18) Uani 1 1 d . . . . .
C49 C 0.1379(6) 0.74696(18) 0.3663(3) 0.0520(19) Uani 1 1 d . . . . .
H49 H 0.105566 0.727895 0.367644 0.062 Uiso 1 1 calc R . . . .
C48 C 0.1095(6) 0.77303(19) 0.3860(2) 0.0496(18) Uani 1 1 d . . . . .
H48 H 0.057126 0.771562 0.400924 0.059 Uiso 1 1 calc R . . . .
C47 C 0.1543(5) 0.80090(18) 0.3849(2) 0.0441(16) Uani 1 1 d . . . . .
C52 C 0.2332(7) 0.8022(2) 0.3645(3) 0.062(2) Uani 1 1 d . . . . .
H52 H 0.267459 0.820923 0.364487 0.074 Uiso 1 1 calc R . . . .
C51 C 0.2621(7) 0.7765(2) 0.3443(3) 0.060(2) Uani 1 1 d . . . . .
H51 H 0.315580 0.777739 0.330062 0.072 Uiso 1 1 calc R . . . .
C46 C 0.1190(6) 0.82916(18) 0.4053(2) 0.0452(17) Uani 1 1 d . . . . .
C30 C 0.1072(7) 0.8847(2) 0.5136(2) 0.056(2) Uani 1 1 d . . . . .
C27 C 0.1360(6) 0.8845(2) 0.5570(2) 0.0520(19) Uani 1 1 d . . . . .
C28 C 0.1926(8) 0.9064(2) 0.5739(3) 0.069(3) Uani 1 1 d . . . . .
H28 H 0.215330 0.922523 0.558014 0.083 Uiso 1 1 calc R . . . .
C29 C 0.2175(8) 0.9056(2) 0.6139(3) 0.074(3) Uani 1 1 d . . . . .
H29 H 0.255426 0.921431 0.625393 0.088 Uiso 1 1 calc R . . . .
C24 C 0.1875(7) 0.8818(2) 0.6374(2) 0.056(2) Uani 1 1 d . . . . .
C25 C 0.1270(7) 0.8604(2) 0.6213(3) 0.060(2) Uani 1 1 d . . . . .
H25 H 0.102715 0.844693 0.637430 0.072 Uiso 1 1 calc R . . . .
C26 C 0.1016(6) 0.8618(2) 0.5813(3) 0.061(2) Uani 1 1 d . . . . .
H26 H 0.059774 0.846910 0.570209 0.073 Uiso 1 1 calc R . . . .
C23 C 0.2390(8) 0.8568(2) 0.6990(3) 0.063(2) Uani 1 1 d . . . . .
C11 C 0.2694(6) 0.86118(18) 0.7420(2) 0.0482(18) Uani 1 1 d . . . . .
C12 C 0.2858(6) 0.88993(18) 0.7599(2) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.277139 0.908537 0.744972 0.062 Uiso 1 1 calc R . . . .
C13 C 0.3152(6) 0.89138(17) 0.7999(2) 0.0466(18) Uani 1 1 d . . . . .
C14 C 0.3296(6) 0.86442(18) 0.8211(3) 0.051(2) Uani 1 1 d . . . . .
H14A H 0.350319 0.865665 0.848197 0.062 Uiso 1 1 calc R . . . .
C9 C 0.3148(5) 0.83523(16) 0.8039(2) 0.0461(18) Uani 1 1 d . . . . .
C10 C 0.2851(6) 0.83416(18) 0.7639(3) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.275439 0.814514 0.751461 0.064 Uiso 1 1 calc R . . . .
C15 C 0.3406(5) 0.92122(16) 0.8197(2) 0.0417(16) Uani 1 1 d . . . . .
C21 C 0.2309(8) 0.9932(2) 0.8352(5) 0.091(4) Uani 1 1 d . . . . .
H21 H 0.173721 0.983020 0.835494 0.109 Uiso 1 1 calc R . . . .
C20 C 0.2398(8) 1.0240(2) 0.8470(4) 0.090(4) Uani 1 1 d . . . . .
H20 H 0.187612 1.035483 0.853468 0.109 Uiso 1 1 calc R . . . .
C19 C 0.3243(7) 1.03827(18) 0.8494(3) 0.058(2) Uani 1 1 d . . . . .
C18 C 0.3971(7) 1.0219(2) 0.8379(3) 0.061(2) Uani 1 1 d . . . . .
H18A H 0.454979 1.031616 0.838754 0.073 Uiso 1 1 calc R . . . .
C17 C 0.3893(7) 0.99117(19) 0.8248(3) 0.060(2) Uani 1 1 d . . . . .
H17A H 0.441146 0.980059 0.817182 0.072 Uiso 1 1 calc R . . . .
C16 C 0.3058(7) 0.97732(18) 0.8231(3) 0.067(3) Uani 1 1 d . . . . .
C22 C 0.3316(7) 1.0708(2) 0.8627(3) 0.059(2) Uani 1 1 d . . . . .
C8 C 0.3345(6) 0.80675(18) 0.8284(3) 0.056(2) Uani 1 1 d . . . . .
C5 C 0.2803(6) 0.75251(17) 0.8356(3) 0.056(2) Uani 1 1 d . . . . .
C6 C 0.3541(6) 0.74090(19) 0.8585(3) 0.054(2) Uani 1 1 d . . . . .
H6A H 0.406147 0.753517 0.864223 0.065 Uiso 1 1 calc R . . . .
C7 C 0.3510(6) 0.7110(2) 0.8729(3) 0.055(2) Uani 1 1 d . . . . .
H7A H 0.401330 0.703170 0.888732 0.066 Uiso 1 1 calc R . . . .
C2 C 0.2767(6) 0.69208(19) 0.8649(3) 0.057(2) Uani 1 1 d . . . . .
C3 C 0.2051(8) 0.7037(2) 0.8417(4) 0.092(5) Uani 1 1 d . . . . .
H3A H 0.154663 0.690735 0.834568 0.110 Uiso 1 1 calc R . . . .
C4 C 0.2057(7) 0.7339(2) 0.8286(4) 0.087(4) Uani 1 1 d . . . . .
H4A H 0.153401 0.742143 0.814568 0.104 Uiso 1 1 calc R . . . .
C36 C 0.3482(10) 0.9323(4) 0.4433(4) 0.0954(8) Uani 1 1 d . U . . .
H36 H 0.310695 0.950078 0.446191 0.114 Uiso 1 1 calc R . . . .
C35 C 0.4410(10) 0.9356(4) 0.4484(4) 0.0954(8) Uani 1 1 d . U . . .
C34 C 0.4938(10) 0.9110(3) 0.4410(4) 0.0954(8) Uani 1 1 d . U . . .
H34 H 0.558028 0.912958 0.443585 0.114 Uiso 1 1 calc R . . . .
C33 C 0.4547(10) 0.8829(3) 0.4297(4) 0.0954(8) Uani 1 1 d . U . . .
C32 C 0.3625(10) 0.8818(3) 0.4269(4) 0.0954(8) Uani 1 1 d . U . . .
H32 H 0.334981 0.862629 0.418857 0.114 Uiso 1 1 calc R . . . .
C37 C 0.4830(10) 0.9680(3) 0.4587(4) 0.0954(8) Uani 1 1 d . U . . .
H37A H 0.518797 0.975076 0.436993 0.103 Uiso 1 1 calc GR . . . .
H37B H 0.522271 0.966370 0.483043 0.103 Uiso 1 1 calc GR . . . .
H37C H 0.434257 0.982987 0.462738 0.103 Uiso 1 1 calc GR . . . .
C31A C -0.0456(8) 0.9131(3) 0.3832(4) 0.063(2) Uani 0.7 1 d . . P A 1
H31A H -0.007767 0.921228 0.363931 0.075 Uiso 0.7 1 calc R . P A 1
N2A N -0.0847(9) 0.8165(3) 0.4878(3) 0.075(2) Uani 0.5 1 d . U P G 1
C43A C -0.1717(7) 0.8087(3) 0.4981(4) 0.075(2) Uani 0.5 1 d G U P G 1
H43A H -0.223063 0.816784 0.483165 0.090 Uiso 0.5 1 calc R . P G 1
C42A C -0.1835(7) 0.7892(4) 0.5301(4) 0.075(2) Uani 0.5 1 d DG U P G 1
C41A C -0.1083(9) 0.7775(3) 0.5519(4) 0.075(2) Uani 0.5 1 d G U P G 1
H41A H -0.116375 0.764137 0.573842 0.090 Uiso 0.5 1 calc R . P G 1
C40A C -0.0213(8) 0.7852(3) 0.5417(4) 0.075(2) Uani 0.5 1 d DG U P G 1
C39A C -0.0095(7) 0.8047(3) 0.5096(4) 0.075(2) Uani 0.5 1 d G U P G 1
H39A H 0.049939 0.810046 0.502635 0.090 Uiso 0.5 1 calc R . P G 1
C45A C 0.0626(11) 0.7736(5) 0.5667(6) 0.075(2) Uani 0.5 1 d D U P G 1
H45A H 0.081611 0.789546 0.586226 0.113 Uiso 0.5 1 calc GR . P G 1
H45B H 0.112218 0.769629 0.549343 0.113 Uiso 0.5 1 calc GR . P G 1
H45C H 0.047504 0.754389 0.580344 0.113 Uiso 0.5 1 calc GR . P G 1
C90A C 0.0840(15) 0.3551(4) 0.2557(6) 0.111(5) Uani 0.5 1 d . U P F 1
H90A H 0.079171 0.337783 0.272914 0.134 Uiso 0.5 1 calc R . P F 1
C91A C 0.0646(16) 0.3517(4) 0.2153(6) 0.119(5) Uani 0.5 1 d DG U P F 1
C92A C 0.0717(16) 0.3770(5) 0.1902(4) 0.126(6) Uani 0.5 1 d G U P F 1
H92A H 0.058415 0.374688 0.162508 0.151 Uiso 0.5 1 calc R . P F 1
C93A C 0.0982(17) 0.4059(4) 0.2055(6) 0.122(5) Uani 0.5 1 d DG U P F 1
C94A C 0.1177(15) 0.4093(3) 0.2460(6) 0.112(5) Uani 0.5 1 d G U P F 1
H94A H 0.135818 0.429038 0.256467 0.134 Uiso 0.5 1 calc R . P F 1
N12A N 0.1106(13) 0.3840(4) 0.2711(4) 0.103(5) Uani 0.5 1 d G U P F 1
C44A C -0.2831(11) 0.7844(11) 0.5399(13) 0.164(16) Uani 0.5 1 d D U P G 1
H44A H -0.322090 0.798624 0.523926 0.163 Uiso 0.5 1 calc GR . P G 1
H44B H -0.289544 0.788552 0.568050 0.163 Uiso 0.5 1 calc GR . P G 1
H44C H -0.301050 0.762832 0.533900 0.163 Uiso 0.5 1 calc GR . P G 1
C88A C 0.5366(16) 0.4389(6) 0.2931(7) 0.096(3) Uani 0.5 1 d D U P F 1
H88A H 0.510976 0.459997 0.291567 0.144 Uiso 0.5 1 calc GR . P F 1
H88B H 0.588377 0.437671 0.276317 0.144 Uiso 0.5 1 calc GR . P F 1
H88C H 0.556763 0.434241 0.320526 0.144 Uiso 0.5 1 calc GR . P F 1
N11B N 0.2357(14) 0.3935(5) 0.2688(5) 0.111(5) Uani 0.5 1 d . U P F 2
C87B C 0.3001(13) 0.3718(5) 0.2585(6) 0.116(6) Uani 0.5 1 d G U P F 2
H87B H 0.332883 0.360174 0.278459 0.139 Uiso 0.5 1 calc R . P F 2
C86B C 0.3167(14) 0.3672(5) 0.2189(7) 0.121(5) Uani 0.5 1 d DG U P F 2
C85B C 0.2688(16) 0.3842(5) 0.1896(5) 0.121(5) Uani 0.5 1 d G U P F 2
H85B H 0.280082 0.381056 0.162557 0.146 Uiso 0.5 1 calc R . P F 2
C84B C 0.2043(15) 0.4059(5) 0.1999(5) 0.116(5) Uani 0.5 1 d DG U P F 2
C83B C 0.1878(13) 0.4105(4) 0.2395(6) 0.116(5) Uani 0.5 1 d G U P F 2
H83B H 0.143759 0.425341 0.246539 0.139 Uiso 0.5 1 calc R . P F 2
C94B C 0.0542(10) 0.3526(4) 0.2577(5) 0.093(5) Uani 0.5 1 d . U P E 2
H94B H 0.104264 0.338774 0.261373 0.111 Uiso 0.5 1 calc R . P E 2
C93B C -0.0038(13) 0.3503(4) 0.2239(5) 0.097(5) Uani 0.5 1 d DG U P E 2
C92B C -0.0770(11) 0.3705(4) 0.2185(4) 0.098(5) Uani 0.5 1 d G U P E 2
H92B H -0.116724 0.368969 0.195387 0.118 Uiso 0.5 1 calc R . P E 2
C91B C -0.0922(10) 0.3931(4) 0.2468(5) 0.093(4) Uani 0.5 1 d DG U P E 2
C90B C -0.0341(11) 0.3954(3) 0.2806(5) 0.089(4) Uani 0.5 1 d G U P E 2
H90B H -0.044464 0.410772 0.299948 0.106 Uiso 0.5 1 calc R . P E 2
N12B N 0.0391(10) 0.3751(4) 0.2860(4) 0.088(4) Uani 0.5 1 d G U P E 2
N2B N -0.1254(9) 0.8182(3) 0.4808(4) 0.099(3) Uani 0.5 1 d . U P G 2
C43B C -0.2168(9) 0.8122(3) 0.4718(4) 0.099(3) Uani 0.5 1 d G U P G 2
H43B H -0.246710 0.821277 0.448939 0.119 Uiso 0.5 1 calc R . P G 2
C42B C -0.2645(8) 0.7929(3) 0.4961(4) 0.099(3) Uani 0.5 1 d DG U P G 2
C41B C -0.2207(10) 0.7796(4) 0.5295(4) 0.099(3) Uani 0.5 1 d G U P G 2
H41B H -0.253286 0.766372 0.546136 0.119 Uiso 0.5 1 calc R . P G 2
C40B C -0.1293(10) 0.7856(4) 0.5385(4) 0.099(3) Uani 0.5 1 d DG U P G 2
C39B C -0.0816(8) 0.8049(3) 0.5142(4) 0.099(3) Uani 0.5 1 d G U P G 2
H39B H -0.019082 0.809068 0.520385 0.119 Uiso 0.5 1 calc R . P G 2
C45B C -0.0753(18) 0.7751(7) 0.5766(6) 0.099(3) Uani 0.5 1 d D U P G 2
H45D H -0.095786 0.786904 0.599207 0.149 Uiso 0.5 1 calc GR . P G 2
H45E H -0.010462 0.778942 0.573961 0.149 Uiso 0.5 1 calc GR . P G 2
H45F H -0.085309 0.752848 0.580847 0.149 Uiso 0.5 1 calc GR . P G 2
C44B C -0.3658(8) 0.7862(4) 0.4861(6) 0.099(3) Uani 0.5 1 d D U P G 2
H44D H -0.394427 0.804588 0.473546 0.149 Uiso 0.5 1 calc GR . P G 2
H44E H -0.395586 0.781270 0.510399 0.149 Uiso 0.5 1 calc GR . P G 2
H44F H -0.371776 0.768488 0.467825 0.149 Uiso 0.5 1 calc GR . P G 2
N20 N 0.5221(8) 0.6837(3) 0.3779(3) 0.135(2) Uani 1 1 d . U . . .
C180 C 0.5488(7) 0.7148(3) 0.3782(4) 0.135(2) Uani 1 1 d G U . . .
H180 H 0.604196 0.720586 0.367319 0.162 Uiso 1 1 calc R . . . .
C181 C 0.4944(9) 0.7373(2) 0.3944(4) 0.135(2) Uani 1 1 d DG U . . .
C182 C 0.4134(8) 0.7288(3) 0.4103(4) 0.135(2) Uani 1 1 d G U . . .
H182 H 0.376219 0.744156 0.421381 0.162 Uiso 1 1 calc R . . . .
C183 C 0.3867(7) 0.6977(3) 0.4101(4) 0.135(2) Uani 1 1 d DG U . . .
C184 C 0.4411(8) 0.6752(2) 0.3939(4) 0.135(2) Uani 1 1 d G U . . .
H184 H 0.422823 0.653990 0.393683 0.162 Uiso 1 1 calc R . . . .
C186 C 0.491(3) 0.7697(5) 0.3750(11) 0.135(2) Uani 0.5 1 d D U P H 1
H18B H 0.551521 0.778891 0.376352 0.203 Uiso 0.5 1 calc GR . P H 1
H18C H 0.449476 0.783138 0.388998 0.203 Uiso 0.5 1 calc GR . P H 1
H18D H 0.468375 0.767765 0.347205 0.203 Uiso 0.5 1 calc GR . P H 1
C185 C 0.2925(8) 0.6898(5) 0.4244(6) 0.135(2) Uani 1 1 d D U . . .
H18E H 0.288059 0.697386 0.451533 0.203 Uiso 1 1 calc GR . . . .
H18F H 0.283840 0.667133 0.423879 0.203 Uiso 1 1 calc GR . . . .
H18G H 0.245475 0.699673 0.407006 0.203 Uiso 1 1 calc GR . . . .
O41 O 0.4728(7) 0.5277(2) 0.2985(3) 0.047(2) Uani 0.5 1 d D U P . .
N23 N 0.4283(13) 0.5255(4) 0.3625(4) 0.079(5) Uani 0.5 1 d D U P . .
C174 C 0.442(3) 0.4922(4) 0.3666(12) 0.136(12) Uani 0.5 1 d D U P . .
H17B H 0.505340 0.488067 0.375427 0.204 Uiso 0.5 1 calc GR . P . .
H17C H 0.427986 0.482036 0.341087 0.204 Uiso 0.5 1 calc GR . P . .
H17D H 0.401894 0.484031 0.386243 0.204 Uiso 0.5 1 calc GR . P . .
C175 C 0.406(3) 0.5441(8) 0.3963(8) 0.143(13) Uani 0.5 1 d D U P . .
H17E H 0.358680 0.533611 0.410425 0.215 Uiso 0.5 1 calc GR . P . .
H17F H 0.384297 0.564582 0.387284 0.215 Uiso 0.5 1 calc GR . P . .
H17G H 0.460436 0.546644 0.414174 0.215 Uiso 0.5 1 calc GR . P . .
C176 C 0.4438(11) 0.5397(3) 0.3283(3) 0.055(4) Uani 0.5 1 d D U P . .
H176 H 0.431049 0.561353 0.326869 0.066 Uiso 0.5 1 calc R . P . .
O42 O 0.7038(6) 0.55496(19) 0.2081(2) 0.084(2) Uani 1 1 d D U . . .
N22 N 0.6669(7) 0.5048(2) 0.1953(3) 0.081(3) Uani 1 1 d D U . . .
C178 C 0.6837(14) 0.4974(5) 0.2369(3) 0.144(7) Uani 1 1 d D U . . .
H17H H 0.715378 0.514821 0.250399 0.215 Uiso 1 1 calc GR . . . .
H17I H 0.721324 0.478623 0.239647 0.215 Uiso 1 1 calc GR . . . .
H17J H 0.625783 0.493754 0.248906 0.215 Uiso 1 1 calc GR . . . .
C179 C 0.6793(10) 0.53440(19) 0.1846(3) 0.098(4) Uani 1 1 d D U . . .
H179 H 0.668591 0.539775 0.157477 0.118 Uiso 1 1 calc R . . . .
C96A C 0.037(3) 0.3177(4) 0.2062(12) 0.123(7) Uani 0.5 1 d D U P F 1
H96D H 0.072593 0.303730 0.224109 0.185 Uiso 0.5 1 calc GR . P F 1
H96E H 0.049744 0.312762 0.178720 0.185 Uiso 0.5 1 calc GR . P F 1
H96F H -0.027503 0.314944 0.209840 0.185 Uiso 0.5 1 calc GR . P F 1
C95B C 0.024(3) 0.3302(8) 0.1889(8) 0.142(14) Uani 0.5 1 d D U P E 2
H95A H 0.087925 0.333587 0.184545 0.157 Uiso 0.5 1 calc GR . P E 2
H95B H -0.013329 0.335933 0.165004 0.157 Uiso 0.5 1 calc GR . P E 2
H95C H 0.013769 0.308143 0.194925 0.157 Uiso 0.5 1 calc GR . P E 2
C89B C 0.155(2) 0.4300(7) 0.1725(9) 0.124(7) Uani 0.5 1 d D U P F 2
H89D H 0.199311 0.439667 0.155671 0.103 Uiso 0.5 1 calc GR . P F 2
H89E H 0.127914 0.446017 0.188527 0.103 Uiso 0.5 1 calc GR . P F 2
H89F H 0.107989 0.419581 0.155828 0.103 Uiso 0.5 1 calc GR . P F 2
C95A C 0.094(3) 0.4308(7) 0.1727(9) 0.136(7) Uani 0.5 1 d D U P F 1
H95D H 0.093601 0.420592 0.146776 0.204 Uiso 0.5 1 calc GR . P F 1
H95E H 0.146442 0.444552 0.176135 0.204 Uiso 0.5 1 calc GR . P F 1
H95F H 0.037910 0.443004 0.174296 0.204 Uiso 0.5 1 calc GR . P F 1
O40 O 0.2125(6) 0.5669(2) 0.1969(3) 0.087(2) Uani 1 1 d D U . . .
N21 N 0.1756(11) 0.5383(3) 0.1428(4) 0.130(3) Uani 1 1 d D U . . .
C173 C 0.1847(12) 0.5423(3) 0.1821(4) 0.124(3) Uani 1 1 d D U . . .
H173 H 0.169366 0.525643 0.199024 0.149 Uiso 1 1 calc R . . . .
C171 C 0.1408(13) 0.5080(3) 0.1306(6) 0.141(4) Uani 1 1 d D U . . .
H17N H 0.175018 0.491726 0.145226 0.212 Uiso 1 1 calc GR . . . .
H17O H 0.147228 0.505299 0.102150 0.212 Uiso 1 1 calc GR . . . .
H17P H 0.076479 0.506564 0.136154 0.212 Uiso 1 1 calc GR . . . .
C161 C 0.1294(14) 0.2348(3) -0.0694(5) 0.144 Uiso 1 1 d D U . B 1
H16D H 0.117678 0.253182 -0.086098 0.216 Uiso 1 1 calc GR . . B 1
H16E H 0.188288 0.237087 -0.054675 0.216 Uiso 1 1 calc GR . . B 1
H16F H 0.081474 0.232890 -0.050647 0.216 Uiso 1 1 calc GR . . B 1
O20B O 0.1984(17) 0.4381(4) 0.3316(7) 0.097(6) Uani 0.5 1 d . . P F 2
O20A O 0.1339(17) 0.4394(4) 0.3226(7) 0.097(6) Uani 0.5 1 d . . P F 1
C177 C 0.6363(12) 0.4809(3) 0.1673(5) 0.125(6) Uani 1 1 d D U . I 1
H17K H 0.676333 0.462777 0.170223 0.188 Uiso 1 1 calc GR . . I 1
H17L H 0.637766 0.489130 0.140301 0.188 Uiso 1 1 calc GR . . I 1
H17M H 0.574092 0.474800 0.172363 0.188 Uiso 1 1 calc GR . . I 1
O38 O 0.3748(8) 0.15694(17) -0.1688(2) 0.0987(19) Uani 1 1 d . . . J 1
C31B C -0.0448(19) 0.9310(8) 0.4145(10) 0.063(2) Uani 0.3 1 d . . P A 2
H31B H -0.012124 0.948943 0.423636 0.075 Uiso 0.3 1 calc R . P A 2
O11B O -0.1202(13) 0.9320(6) 0.4028(7) 0.063(2) Uani 0.3 1 d . . P A 2
C38 C 0.5130(10) 0.8537(3) 0.4220(4) 0.0954(8) Uani 1 1 d . U . K 2
H38A H 0.525214 0.852705 0.393899 0.143 Uiso 1 1 calc GR . . K 2
H38B H 0.480093 0.834974 0.429383 0.143 Uiso 1 1 calc GR . . K 2
H38C H 0.570569 0.855016 0.437961 0.143 Uiso 1 1 calc GR . . K 2
C1A C 0.374(4) 0.2479(10) 0.7858(13) 0.087(4) Uani 0.25 1 d . . P D 2
H1AA H 0.325977 0.262851 0.792088 0.104 Uiso 0.25 1 calc R . P D 2
H1AB H 0.368044 0.243994 0.756961 0.104 Uiso 0.25 1 calc R . P D 2
C1B C 0.357(4) 0.2197(9) 0.8054(13) 0.087(4) Uani 0.25 1 d . . P D 2
H1BA H 0.335149 0.204004 0.785550 0.104 Uiso 0.25 1 calc R . P D 2
H1BB H 0.308651 0.222991 0.823870 0.104 Uiso 0.25 1 calc R . P D 2
C172 C 0.1810(15) 0.5623(4) 0.1130(5) 0.155(5) Uani 1 1 d D U . . .
H17Q H 0.121282 0.572008 0.108084 0.232 Uiso 1 1 calc GR . . . .
H17R H 0.200201 0.553006 0.088359 0.232 Uiso 1 1 calc GR . . . .
H17S H 0.225206 0.578113 0.122219 0.232 Uiso 1 1 calc GR . . . .
C88B C 0.389(2) 0.3438(7) 0.2066(12) 0.134(7) Uani 0.5 1 d D U P F 2
H88D H 0.439792 0.355114 0.195972 0.200 Uiso 0.5 1 calc GR . P F 2
H88E H 0.362062 0.329808 0.186182 0.200 Uiso 0.5 1 calc GR . P F 2
H88F H 0.410823 0.331596 0.229660 0.200 Uiso 0.5 1 calc GR . P F 2
C1C C 0.537(2) 0.7681(5) 0.4095(11) 0.135(2) Uani 0.5 1 d D U P H 2
H1CA H 0.529582 0.770100 0.437965 0.203 Uiso 0.5 1 calc GR . P H 2
H1CB H 0.506497 0.785594 0.395541 0.203 Uiso 0.5 1 calc GR . P H 2
H1CC H 0.601662 0.768361 0.404533 0.203 Uiso 0.5 1 calc GR . P H 2


_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
Cd7 O39 2.454(9) . ?
Cd7 O37 2.198(7) . ?
Cd7 O5 2.257(6) 1_544 ?
Cd7 O6 2.457(6) 1_544 ?
Cd7 N16 2.201(9) . ?
Cd7 C155 2.747(13) . ?
Cd7 C22 2.720(9) 1_544 ?
Cd7 O38 2.359(8) . ?
Cd5 O29 2.254(7) . ?
Cd5 O23 2.244(6) . ?
Cd5 N11A 2.460(11) . ?
Cd5 N12A 2.224(15) . ?
Cd5 N11B 2.260(16) . ?
Cd5 N12B 2.599(12) . ?
Cd5 O20B 2.207(19) . ?
Cd5 O20A 2.39(2) . ?
Cd6 O39 2.334(10) 4_566 ?
Cd6 O36 2.518(7) 4_566 ?
Cd6 O30 2.228(6) . ?
Cd6 O23 2.201(5) . ?
Cd6 O22 2.294(7) . ?
Cd6 N10 2.283(15) . ?
Cd4 O36 2.480(6) 4_566 ?
Cd4 O23 2.208(5) . ?
Cd4 O19 2.249(6) . ?
Cd4 O6 2.502(6) 4_575 ?
Cd4 O21 2.264(6) . ?
Cd4 N9 2.261(8) . ?
Cd2 O17 2.310(5) 4_576 ?
Cd2 O13 2.219(5) . ?
Cd2 O10 2.270(5) . ?
Cd2 O8 2.235(5) . ?
Cd2 O2 2.276(5) 4_575 ?
Cd2 N2A 2.297(10) . ?
Cd2 N2B 2.342(12) . ?
Cd1 O12 2.230(5) . ?
Cd1 O10 2.330(5) . ?
Cd1 O9 2.224(6) . ?
Cd1 O28 2.361(6) 4_575 ?
Cd1 O27 2.371(6) 4_575 ?
Cd1 N1 2.303(12) . ?
Cd1 C125 2.692(9) 4_575 ?
Cd3 O33 2.291(6) 1_465 ?
Cd3 O34 2.401(7) 1_465 ?
Cd3 O17 2.531(5) 4_576 ?
Cd3 O16 2.301(5) 4_576 ?
Cd3 O11A 2.212(8) . ?
Cd3 O2 2.500(6) 4_575 ?
Cd3 O1 2.294(6) 4_575 ?
Cd3 C1 2.751(8) 4_575 ?
Cd3 C170 2.686(9) 1_465 ?
Cd3 C67 2.759(8) 4_576 ?
Cd3 O11B 2.33(2) . ?
O39 C155 1.225(13) . ?
O37 C154 1.251(13) . ?
O36 C154 1.283(13) . ?
O35 C147 1.230(9) . ?
O32 C163 1.209(11) . ?
O33 C170 1.249(12) . ?
O34 C170 1.236(12) . ?
O31 C140 1.227(9) . ?
O30 C133 1.260(12) . ?
O29 C133 1.266(12) . ?
O22 C104 1.264(11) . ?
O19 C75 1.263(14) . ?
O18 C68 1.240(11) . ?
O15 C60 1.222(10) . ?
O17 C67 1.251(10) . ?
O16 C67 1.261(10) . ?
O14 C53 1.213(10) . ?
O12 C46 1.270(10) . ?
O13 C46 1.257(10) . ?
O11A C31A 1.232(14) . ?
O10 C31A 1.315(13) . ?
O10 C31B 1.47(4) . ?
O8 C30 1.234(12) . ?
O9 C30 1.255(12) . ?
O7 C23 1.213(11) . ?
O5 C22 1.255(13) . ?
O6 C22 1.271(11) . ?
O4 C15 1.233(9) . ?
O3 C8 1.214(10) . ?
O2 C1 1.235(10) . ?
O1 C1 1.229(10) . ?
O21 C104 1.239(11) . ?
O24 C111 1.203(10) . ?
O25 C126 1.230(9) . ?
O26 C118 1.209(11) . ?
O28 C125 1.230(12) . ?
O27 C125 1.283(13) . ?
N15 C148 1.415(9) . ?
N15 C147 1.343(10) . ?
N14 C163 1.346(10) . ?
N14 C164 1.403(10) . ?
N13 C140 1.358(9) . ?
N13 C137 1.408(10) . ?
N10 C101 1.27(2) . ?
N10 C97 1.29(2) . ?
N9 C76 1.355(14) . ?
N9 C80 1.234(15) . ?
N17 C108 1.401(10) . ?
N17 C111 1.352(11) . ?
N19 C118 1.336(10) . ?
N19 C119 1.413(10) . ?
N18 C126 1.362(9) . ?
N18 C127 1.411(9) . ?
N8 C69 1.415(11) . ?
N8 C68 1.345(11) . ?
N7 C60 1.357(10) . ?
N7 C61 1.399(10) . ?
N6 C53 1.355(10) . ?
N6 C50 1.425(9) . ?
N1 C36 1.350(18) . ?
N1 C32 1.292(17) . ?
N3 C24 1.427(10) . ?
N3 C23 1.315(11) . ?
N4 C15 1.346(10) . ?
N4 C16 1.428(10) . ?
N5 C8 1.355(10) . ?
N5 C5 1.411(10) . ?
C53 C54 1.497(10) . ?
C1 C2 1.503(11) . ?
C158 C157 1.3900 . ?
C158 C159 1.3900 . ?
C157 C156 1.3900 . ?
C157 C162 1.540(2) . ?
C156 N16 1.3900 . ?
N16 C160 1.3900 . ?
C160 C159 1.3900 . ?
C159 C161 1.540(2) . ?
C144 C143 1.383(10) . ?
C144 C145 1.388(11) . ?
C155 C130 1.488(14) 1_554 ?
C155 O38 1.248(14) . ?
C154 C151 1.510(11) . ?
C151 C150 1.370(16) . ?
C151 C152 1.338(14) . ?
C150 C149 1.375(13) . ?
C149 C148 1.372(13) . ?
C148 C153 1.376(13) . ?
C153 C152 1.394(12) . ?
C147 C143 1.504(10) . ?
C143 C142 1.377(10) . ?
C142 C141 1.409(10) . ?
C141 C146 1.385(10) . ?
C141 C140 1.492(10) . ?
C146 C145 1.377(11) . ?
C145 C163 1.489(11) . ?
C164 C165 1.410(12) . ?
C164 C169 1.364(13) . ?
C165 C166 1.387(11) . ?
C166 C167 1.375(13) . ?
C167 C168 1.356(14) . ?
C167 C170 1.501(12) . ?
C168 C169 1.413(13) . ?
C137 C136 1.366(11) . ?
C137 C138 1.387(12) . ?
C136 C135 1.362(12) . ?
C135 C134 1.388(13) . ?
C134 C139 1.366(12) . ?
C134 C133 1.495(11) . ?
C139 C138 1.404(12) . ?
C101 C100 1.45(2) . ?
C100 C99 1.19(2) . ?
C100 C102 1.539(2) . ?
C99 C98 1.31(2) . ?
C98 C97 1.50(2) . ?
C98 C103 1.51(2) . ?
C104 C105 1.509(12) . ?
C105 C106 1.332(13) . ?
C105 C110 1.334(15) . ?
C106 C107 1.387(12) . ?
C107 C108 1.336(12) . ?
C108 C109 1.383(14) . ?
C109 C110 1.357(15) . ?
C111 C112 1.496(10) . ?
C112 C113 1.407(10) . ?
C112 C117 1.395(10) . ?
C113 C114 1.376(11) . ?
C114 C115 1.401(10) . ?
C114 C118 1.512(10) . ?
C115 C116 1.377(10) . ?
C116 C117 1.392(10) . ?
C116 C126 1.495(10) . ?
C127 C128 1.297(14) . ?
C127 C132 1.395(16) . ?
C127 C1A 1.60(6) . ?
C128 C129 1.396(14) . ?
C129 C130 1.323(15) . ?
C130 C131 1.367(17) . ?
C130 C1B 1.63(6) . ?
C131 C132 1.373(18) . ?
C119 C120 1.403(13) . ?
C119 C124 1.355(14) . ?
C120 C121 1.379(12) . ?
C121 C122 1.379(15) . ?
C122 C123 1.357(15) . ?
C122 C125 1.517(12) . ?
C123 C124 1.421(13) . ?
C76 C77 1.397(17) . ?
C77 C78 1.379(19) . ?
C77 C81 1.51(2) . ?
C78 C79 1.33(2) . ?
C79 C80 1.463(19) . ?
C79 C82 1.55(3) . ?
C96B C91B 1.540(2) . ?
C83A N11A 1.3900 . ?
C83A C84A 1.3900 . ?
N11A C87A 1.3900 . ?
C87A C86A 1.3900 . ?
C86A C85A 1.3900 . ?
C86A C88A 1.540(2) . ?
C85A C84A 1.3900 . ?
C84A C89A 1.540(2) . ?
C75 C72 1.479(14) . ?
C75 O20B 1.36(3) . ?
C75 O20A 1.30(2) . ?
C72 C71 1.353(14) . ?
C72 C73 1.399(16) . ?
C71 C70 1.378(13) . ?
C70 C69 1.372(13) . ?
C69 C74 1.371(13) . ?
C74 C73 1.394(15) . ?
C68 C56 1.500(12) . ?
C56 C57 1.391(11) . ?
C56 C55 1.404(10) . ?
C57 C58 1.392(11) . ?
C58 C59 1.376(10) . ?
C58 C60 1.505(11) . ?
C59 C54 1.384(10) . ?
C54 C55 1.390(11) . ?
C61 C62 1.383(12) . ?
C61 C66 1.377(12) . ?
C62 C63 1.406(13) . ?
C63 C64 1.350(12) . ?
C64 C65 1.385(11) . ?
C64 C67 1.508(11) . ?
C65 C66 1.389(11) . ?
C50 C49 1.387(12) . ?
C50 C51 1.372(11) . ?
C49 C48 1.381(11) . ?
C48 C47 1.369(11) . ?
C47 C52 1.389(12) . ?
C47 C46 1.504(10) . ?
C52 C51 1.382(12) . ?
C30 C27 1.504(11) . ?
C27 C28 1.362(12) . ?
C27 C26 1.392(13) . ?
C28 C29 1.382(12) . ?
C29 C24 1.383(13) . ?
C24 C25 1.372(12) . ?
C25 C26 1.383(12) . ?
C23 C11 1.507(11) . ?
C11 C12 1.390(11) . ?
C11 C10 1.390(11) . ?
C12 C13 1.399(11) . ?
C13 C14 1.371(11) . ?
C13 C15 1.484(10) . ?
C14 C9 1.395(10) . ?
C9 C10 1.397(11) . ?
C9 C8 1.498(10) . ?
C21 C20 1.388(13) . ?
C21 C16 1.381(17) . ?
C20 C19 1.388(14) . ?
C19 C18 1.361(14) . ?
C19 C22 1.472(11) . ?
C18 C17 1.393(11) . ?
C17 C16 1.367(14) . ?
C5 C6 1.391(10) . ?
C5 C4 1.368(13) . ?
C6 C7 1.376(11) . ?
C7 C2 1.378(12) . ?
C2 C3 1.373(12) . ?
C3 C4 1.371(13) . ?
C36 C35 1.377(19) . ?
C35 C34 1.346(19) . ?
C35 C37 1.553(19) . ?
C34 C33 1.382(19) . ?
C33 C32 1.359(19) . ?
C33 C38 1.55(2) . ?
N2A C43A 1.3900 . ?
N2A C39A 1.3900 . ?
C43A C42A 1.3900 . ?
C42A C41A 1.3900 . ?
C42A C44A 1.540(2) . ?
C41A C40A 1.3900 . ?
C40A C39A 1.3900 . ?
C40A C45A 1.540(2) . ?
C90A C91A 1.3900 . ?
C90A N12A 1.3900 . ?
C91A C92A 1.3900 . ?
C91A C96A 1.540(2) . ?
C92A C93A 1.3900 . ?
C93A C94A 1.3900 . ?
C93A C95A 1.540(2) . ?
C94A N12A 1.3900 . ?
N11B C87B 1.3900 . ?
N11B C83B 1.3900 . ?
C87B C86B 1.3900 . ?
C86B C85B 1.3900 . ?
C86B C88B 1.540(2) . ?
C85B C84B 1.3900 . ?
C84B C83B 1.3900 . ?
C84B C89B 1.540(2) . ?
C94B C93B 1.3900 . ?
C94B N12B 1.3900 . ?
C93B C92B 1.3900 . ?
C93B C95B 1.540(2) . ?
C92B C91B 1.3900 . ?
C91B C90B 1.3900 . ?
C90B N12B 1.3900 . ?
N2B C43B 1.3900 . ?
N2B C39B 1.3900 . ?
C43B C42B 1.3900 . ?
C42B C41B 1.3900 . ?
C42B C44B 1.540(2) . ?
C41B C40B 1.3900 . ?
C40B C39B 1.3900 . ?
C40B C45B 1.540(2) . ?
N20 C180 1.3900 . ?
N20 C184 1.3900 . ?
C180 C181 1.3900 . ?
C181 C182 1.3900 . ?
C181 C186 1.540(2) . ?
C181 C1C 1.540(2) . ?
C182 C183 1.3900 . ?
C183 C184 1.3900 . ?
C183 C185 1.539(2) . ?
O41 C176 1.230(2) . ?
N23 C174 1.450(2) . ?
N23 C175 1.450(2) . ?
N23 C176 1.340(2) . ?
O42 C179 1.229(2) . ?
N22 C178 1.450(2) . ?
N22 C179 1.339(2) . ?
N22 C177 1.450(2) . ?
O40 C173 1.231(2) . ?
N21 C173 1.340(2) . ?
N21 C171 1.450(2) . ?
N21 C172 1.449(2) . ?
C31B O11B 1.16(3) . ?
C1A C1B 1.41(5) . ?

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
O39 Cd7 O6 105.9(3) . 1_544 ?
O39 Cd7 C155 26.5(3) . . ?
O39 Cd7 C22 131.4(3) . 1_544 ?
O37 Cd7 O39 92.9(3) . . ?
O37 Cd7 O5 110.1(3) . 1_544 ?
O37 Cd7 O6 105.5(3) . 1_544 ?
O37 Cd7 N16 90.3(4) . . ?
O37 Cd7 C155 117.9(3) . . ?
O37 Cd7 C22 110.0(3) . 1_544 ?
O37 Cd7 O38 144.8(3) . . ?
O5 Cd7 O39 152.9(3) 1_544 . ?
O5 Cd7 O6 55.0(3) 1_544 1_544 ?
O5 Cd7 C155 131.7(4) 1_544 . ?
O5 Cd7 C22 27.2(3) 1_544 1_544 ?
O5 Cd7 O38 105.1(3) 1_544 . ?
O6 Cd7 C155 104.8(4) 1_544 . ?
O6 Cd7 C22 27.8(3) 1_544 1_544 ?
N16 Cd7 O39 100.3(4) . . ?
N16 Cd7 O5 94.0(4) . 1_544 ?
N16 Cd7 O6 148.4(4) . 1_544 ?
N16 Cd7 C155 91.0(5) . . ?
N16 Cd7 C22 121.0(4) . 1_544 ?
N16 Cd7 O38 88.7(4) . . ?
C22 Cd7 C155 121.5(4) 1_544 . ?
O38 Cd7 O39 52.8(3) . . ?
O38 Cd7 O6 93.3(3) . 1_544 ?
O38 Cd7 C155 27.0(3) . . ?
O38 Cd7 C22 100.5(3) . 1_544 ?
O29 Cd5 N11A 89.5(5) . . ?
O29 Cd5 N11B 94.3(5) . . ?
O29 Cd5 N12B 82.9(4) . . ?
O29 Cd5 O20A 165.6(6) . . ?
O23 Cd5 O29 90.4(3) . . ?
O23 Cd5 N11A 170.3(4) . . ?
O23 Cd5 N11B 154.8(5) . . ?
O23 Cd5 N12B 77.2(4) . . ?
O23 Cd5 O20A 84.8(6) . . ?
N12A Cd5 O29 88.5(5) . . ?
N12A Cd5 O23 105.5(5) . . ?
N12A Cd5 N11A 84.2(6) . . ?
N12A Cd5 O20A 79.7(7) . . ?
N11B Cd5 N12B 78.8(6) . . ?
O20B Cd5 O29 169.6(7) . . ?
O20B Cd5 O23 96.9(7) . . ?
O20B Cd5 N11B 82.2(8) . . ?
O20B Cd5 N12B 106.0(7) . . ?
O20A Cd5 N11A 97.5(7) . . ?
O39 Cd6 O36 78.5(3) 4_566 4_566 ?
O30 Cd6 O39 105.0(3) . 4_566 ?
O30 Cd6 O36 175.2(2) . 4_566 ?
O30 Cd6 O22 92.4(3) . . ?
O30 Cd6 N10 90.4(4) . . ?
O23 Cd6 O39 87.3(3) . 4_566 ?
O23 Cd6 O36 77.03(19) . 4_566 ?
O23 Cd6 O30 106.2(2) . . ?
O23 Cd6 O22 86.4(2) . . ?
O23 Cd6 N10 163.2(4) . . ?
O22 Cd6 O39 162.5(3) . 4_566 ?
O22 Cd6 O36 84.2(3) . 4_566 ?
N10 Cd6 O39 91.3(4) . 4_566 ?
N10 Cd6 O36 86.3(4) . 4_566 ?
N10 Cd6 O22 90.1(4) . . ?
O36 Cd4 O6 81.5(2) 4_566 4_575 ?
O23 Cd4 O36 77.71(19) . 4_566 ?
O23 Cd4 O19 99.2(2) . . ?
O23 Cd4 O6 75.9(2) . 4_575 ?
O23 Cd4 O21 102.2(2) . . ?
O23 Cd4 N9 159.0(3) . . ?
O19 Cd4 O36 176.9(2) . 4_566 ?
O19 Cd4 O6 98.2(2) . 4_575 ?
O19 Cd4 O21 98.3(3) . . ?
O19 Cd4 N9 90.1(3) . . ?
O21 Cd4 O36 82.0(2) . 4_566 ?
O21 Cd4 O6 163.5(2) . 4_575 ?
N9 Cd4 O36 92.9(3) . 4_566 ?
N9 Cd4 O6 84.1(3) . 4_575 ?
N9 Cd4 O21 95.0(3) . . ?
O17 Cd2 N2B 88.5(4) 4_576 . ?
O13 Cd2 O17 172.9(2) . 4_576 ?
O13 Cd2 O10 92.7(2) . . ?
O13 Cd2 O8 93.4(2) . . ?
O13 Cd2 O2 93.3(2) . 4_575 ?
O13 Cd2 N2A 85.9(4) . . ?
O13 Cd2 N2B 93.9(4) . . ?
O10 Cd2 O17 84.0(2) . 4_576 ?
O10 Cd2 O2 88.3(3) . 4_575 ?
O10 Cd2 N2A 174.8(4) . . ?
O10 Cd2 N2B 169.2(4) . . ?
O8 Cd2 O17 93.1(2) . 4_576 ?
O8 Cd2 O10 95.0(2) . . ?
O8 Cd2 O2 172.5(3) . 4_575 ?
O8 Cd2 N2A 80.2(4) . . ?
O8 Cd2 N2B 93.1(4) . . ?
O2 Cd2 O17 80.4(2) 4_575 4_576 ?
O2 Cd2 N2A 96.8(4) 4_575 . ?
O2 Cd2 N2B 82.9(4) 4_575 . ?
N2A Cd2 O17 98.0(4) . 4_576 ?
O12 Cd1 O10 90.3(2) . . ?
O12 Cd1 O28 98.4(2) . 4_575 ?
O12 Cd1 O27 154.0(3) . 4_575 ?
O12 Cd1 N1 87.8(3) . . ?
O12 Cd1 C125 125.6(3) . 4_575 ?
O10 Cd1 O28 86.3(2) . 4_575 ?
O10 Cd1 O27 88.7(2) . 4_575 ?
O10 Cd1 C125 85.4(2) . 4_575 ?
O9 Cd1 O12 110.8(3) . . ?
O9 Cd1 O10 96.4(3) . . ?
O9 Cd1 O28 150.6(3) . 4_575 ?
O9 Cd1 O27 95.2(3) . 4_575 ?
O9 Cd1 N1 88.6(4) . . ?
O9 Cd1 C125 123.7(3) . 4_575 ?
O28 Cd1 O27 55.5(3) 4_575 4_575 ?
O28 Cd1 C125 27.2(3) 4_575 4_575 ?
O27 Cd1 C125 28.5(3) 4_575 4_575 ?
N1 Cd1 O10 175.0(3) . . ?
N1 Cd1 O28 89.4(4) . 4_575 ?
N1 Cd1 O27 91.1(4) . 4_575 ?
N1 Cd1 C125 92.1(4) . 4_575 ?
O33 Cd3 O34 54.9(3) 1_465 1_465 ?
O33 Cd3 O17 155.7(2) 1_465 4_576 ?
O33 Cd3 O16 119.9(3) 1_465 4_576 ?
O33 Cd3 O2 131.7(2) 1_465 4_575 ?
O33 Cd3 O1 87.1(2) 1_465 4_575 ?
O33 Cd3 C1 109.8(3) 1_465 4_575 ?
O33 Cd3 C170 27.6(3) 1_465 1_465 ?
O33 Cd3 C67 142.5(3) 1_465 4_576 ?
O33 Cd3 O11B 96.3(5) 1_465 . ?
O34 Cd3 O17 100.7(2) 1_465 4_576 ?
O34 Cd3 O2 167.7(3) 1_465 4_575 ?
O34 Cd3 C1 164.2(2) 1_465 4_575 ?
O34 Cd3 C170 27.4(3) 1_465 1_465 ?
O34 Cd3 C67 96.5(2) 1_465 4_576 ?
O17 Cd3 C1 94.5(2) 4_576 4_575 ?
O17 Cd3 C170 128.1(3) 4_576 1_465 ?
O17 Cd3 C67 26.9(2) 4_576 4_576 ?
O16 Cd3 O34 90.3(2) 4_576 1_465 ?
O16 Cd3 O17 53.89(18) 4_576 4_576 ?
O16 Cd3 O2 93.2(3) 4_576 4_575 ?
O16 Cd3 C1 95.2(3) 4_576 4_575 ?
O16 Cd3 C170 107.8(3) 4_576 1_465 ?
O16 Cd3 C67 27.0(2) 4_576 4_576 ?
O16 Cd3 O11B 121.6(6) 4_576 . ?
O11A Cd3 O33 88.9(3) . 1_465 ?
O11A Cd3 O34 91.9(3) . 1_465 ?
O11A Cd3 O17 91.9(3) . 4_576 ?
O11A Cd3 O16 145.5(3) . 4_576 ?
O11A Cd3 O2 78.6(3) . 4_575 ?
O11A Cd3 O1 104.9(4) . 4_575 ?
O11A Cd3 C1 91.9(4) . 4_575 ?
O11A Cd3 C170 88.8(3) . 1_465 ?
O11A Cd3 C67 118.8(3) . 4_576 ?
O2 Cd3 O17 72.09(18) 4_575 4_576 ?
O2 Cd3 C1 26.7(2) 4_575 4_575 ?
O2 Cd3 C170 157.0(3) 4_575 1_465 ?
O2 Cd3 C67 81.5(2) 4_575 4_576 ?
O1 Cd3 O34 138.4(2) 4_575 1_465 ?
O1 Cd3 O17 116.1(2) 4_575 4_576 ?
O1 Cd3 O16 96.0(3) 4_575 4_576 ?
O1 Cd3 O2 52.9(2) 4_575 4_575 ?
O1 Cd3 C1 26.3(2) 4_575 4_575 ?
O1 Cd3 C170 113.8(3) 4_575 1_465 ?
O1 Cd3 C67 107.5(3) 4_575 4_576 ?
O1 Cd3 O11B 132.7(7) 4_575 . ?
C1 Cd3 C67 95.1(2) 4_575 4_576 ?
C170 Cd3 C1 137.4(3) 1_465 4_575 ?
C170 Cd3 C67 121.5(3) 1_465 4_576 ?
Cd6 O39 Cd7 112.9(3) 4_665 . ?
C155 O39 Cd7 90.2(8) . . ?
C155 O39 Cd6 129.3(11) . 4_665 ?
C154 O37 Cd7 111.9(7) . . ?
Cd4 O36 Cd6 88.7(2) 4_665 4_665 ?
C154 O36 Cd6 132.2(5) . 4_665 ?
C154 O36 Cd4 137.5(5) . 4_665 ?
C170 O33 Cd3 94.1(5) . 1_645 ?
C170 O34 Cd3 89.2(6) . 1_645 ?
C133 O30 Cd6 125.0(6) . . ?
C133 O29 Cd5 140.9(7) . . ?
Cd6 O23 Cd5 116.3(2) . . ?
Cd6 O23 Cd4 104.9(2) . . ?
Cd4 O23 Cd5 120.6(2) . . ?
C104 O22 Cd6 132.8(7) . . ?
C75 O19 Cd4 132.5(6) . . ?
Cd2 O17 Cd3 98.83(18) 4_675 4_675 ?
C67 O17 Cd2 127.8(5) . 4_675 ?
C67 O17 Cd3 86.7(4) . 4_675 ?
C67 O16 Cd3 97.2(5) . 4_675 ?
C46 O12 Cd1 135.8(5) . . ?
C46 O13 Cd2 134.8(5) . . ?
C31A O11A Cd3 133.4(8) . . ?
Cd2 O10 Cd1 105.33(19) . . ?
C31A O10 Cd2 127.9(7) . . ?
C31A O10 Cd1 123.2(6) . . ?
C31B O10 Cd2 125.0(12) . . ?
C31B O10 Cd1 111.1(13) . . ?
C30 O8 Cd2 141.4(6) . . ?
C30 O9 Cd1 125.9(6) . . ?
C22 O5 Cd7 97.4(6) . 1_566 ?
Cd7 O6 Cd4 108.96(19) 1_566 4_676 ?
C22 O6 Cd7 87.7(6) . 1_566 ?
C22 O6 Cd4 145.6(5) . 4_676 ?
Cd2 O2 Cd3 100.6(2) 4_676 4_676 ?
C1 O2 Cd2 164.2(7) . 4_676 ?
C1 O2 Cd3 88.1(5) . 4_676 ?
C1 O1 Cd3 98.1(5) . 4_676 ?
C104 O21 Cd4 124.5(6) . . ?
C125 O28 Cd1 91.6(6) . 4_676 ?
C125 O27 Cd1 89.8(6) . 4_676 ?
C147 N15 C148 124.4(6) . . ?
C163 N14 C164 127.5(7) . . ?
C140 N13 C137 128.1(7) . . ?
C101 N10 Cd6 120.5(13) . . ?
C101 N10 C97 121.6(17) . . ?
C97 N10 Cd6 116.6(13) . . ?
C76 N9 Cd4 116.0(7) . . ?
C80 N9 Cd4 125.1(9) . . ?
C80 N9 C76 118.8(11) . . ?
C111 N17 C108 125.9(7) . . ?
C118 N19 C119 125.5(7) . . ?
C126 N18 C127 125.6(6) . . ?
C68 N8 C69 125.7(8) . . ?
C60 N7 C61 126.7(7) . . ?
C53 N6 C50 126.5(7) . . ?
C36 N1 Cd1 118.2(10) . . ?
C32 N1 Cd1 124.4(10) . . ?
C32 N1 C36 117.1(13) . . ?
C23 N3 C24 124.3(7) . . ?
C15 N4 C16 125.6(7) . . ?
C8 N5 C5 127.4(6) . . ?
O14 C53 N6 125.2(7) . . ?
O14 C53 C54 121.8(7) . . ?
N6 C53 C54 112.9(7) . . ?
O2 C1 Cd3 65.3(5) . 4_676 ?
O2 C1 C2 118.8(7) . . ?
O1 C1 Cd3 55.7(4) . 4_676 ?
O1 C1 O2 120.9(8) . . ?
O1 C1 C2 120.2(7) . . ?
C2 C1 Cd3 175.8(6) . 4_676 ?
C157 C158 C159 120.0 . . ?
C158 C157 C162 121.0(13) . . ?
C156 C157 C158 120.0 . . ?
C156 C157 C162 118.9(13) . . ?
C157 C156 N16 120.0 . . ?
C156 N16 Cd7 121.1(8) . . ?
C156 N16 C160 120.0 . . ?
C160 N16 Cd7 118.1(8) . . ?
C159 C160 N16 120.0 . . ?
C158 C159 C161 120.9(12) . . ?
C160 C159 C158 120.0 . . ?
C160 C159 C161 119.1(12) . . ?
C143 C144 C145 122.2(7) . . ?
O39 C155 Cd7 63.3(7) . . ?
O39 C155 C130 120.4(11) . 1_554 ?
O39 C155 O38 120.1(10) . . ?
C130 C155 Cd7 165.6(12) 1_554 . ?
O38 C155 Cd7 58.9(6) . . ?
O38 C155 C130 119.5(10) . 1_554 ?
O37 C154 O36 124.6(8) . . ?
O37 C154 C151 116.9(9) . . ?
O36 C154 C151 118.4(9) . . ?
C150 C151 C154 120.3(9) . . ?
C152 C151 C154 121.0(9) . . ?
C152 C151 C150 118.6(8) . . ?
C151 C150 C149 121.2(10) . . ?
C148 C149 C150 119.8(10) . . ?
C149 C148 N15 121.2(8) . . ?
C149 C148 C153 119.5(8) . . ?
C153 C148 N15 119.1(7) . . ?
C148 C153 C152 118.8(9) . . ?
C151 C152 C153 122.1(10) . . ?
O35 C147 N15 123.5(7) . . ?
O35 C147 C143 121.4(7) . . ?
N15 C147 C143 115.2(6) . . ?
C144 C143 C147 123.5(7) . . ?
C142 C143 C144 119.1(7) . . ?
C142 C143 C147 117.3(6) . . ?
C143 C142 C141 120.1(6) . . ?
C142 C141 C140 122.1(6) . . ?
C146 C141 C142 119.1(7) . . ?
C146 C141 C140 118.5(6) . . ?
C145 C146 C141 121.5(7) . . ?
C144 C145 C163 115.7(7) . . ?
C146 C145 C144 118.1(7) . . ?
C146 C145 C163 126.2(7) . . ?
O32 C163 N14 121.7(8) . . ?
O32 C163 C145 120.1(8) . . ?
N14 C163 C145 118.2(7) . . ?
N14 C164 C165 117.1(8) . . ?
C169 C164 N14 124.3(8) . . ?
C169 C164 C165 118.6(8) . . ?
C166 C165 C164 119.4(9) . . ?
C167 C166 C165 122.1(8) . . ?
C166 C167 C170 121.4(8) . . ?
C168 C167 C166 117.9(8) . . ?
C168 C167 C170 120.7(9) . . ?
C167 C168 C169 121.8(10) . . ?
C164 C169 C168 120.1(9) . . ?
O33 C170 Cd3 58.3(4) . 1_645 ?
O33 C170 C167 118.7(8) . . ?
O34 C170 Cd3 63.4(5) . 1_645 ?
O34 C170 O33 121.3(8) . . ?
O34 C170 C167 119.9(9) . . ?
C167 C170 Cd3 171.0(7) . 1_645 ?
O31 C140 N13 123.0(7) . . ?
O31 C140 C141 119.6(7) . . ?
N13 C140 C141 117.4(7) . . ?
C136 C137 N13 116.7(7) . . ?
C136 C137 C138 119.9(8) . . ?
C138 C137 N13 123.3(7) . . ?
C135 C136 C137 121.0(8) . . ?
C136 C135 C134 120.8(8) . . ?
C135 C134 C133 120.4(8) . . ?
C139 C134 C135 118.5(8) . . ?
C139 C134 C133 121.1(8) . . ?
C134 C139 C138 121.4(8) . . ?
C137 C138 C139 118.4(8) . . ?
O30 C133 O29 126.3(8) . . ?
O30 C133 C134 117.4(8) . . ?
O29 C133 C134 116.3(9) . . ?
N10 C101 C100 119.8(17) . . ?
C101 C100 C102 115.6(16) . . ?
C99 C100 C101 118.4(16) . . ?
C99 C100 C102 126.0(18) . . ?
C100 C99 C98 128(2) . . ?
C99 C98 C97 113.5(17) . . ?
C99 C98 C103 132.3(18) . . ?
C97 C98 C103 114.2(16) . . ?
N10 C97 C98 118.7(17) . . ?
O22 C104 C105 116.5(8) . . ?
O21 C104 O22 124.9(8) . . ?
O21 C104 C105 118.5(8) . . ?
C106 C105 C104 120.5(8) . . ?
C106 C105 C110 116.4(9) . . ?
C110 C105 C104 123.0(9) . . ?
C105 C106 C107 121.7(9) . . ?
C108 C107 C106 122.0(9) . . ?
C107 C108 N17 127.1(8) . . ?
C107 C108 C109 115.8(9) . . ?
C109 C108 N17 117.0(8) . . ?
C110 C109 C108 120.6(10) . . ?
C105 C110 C109 123.4(11) . . ?
O24 C111 N17 124.0(8) . . ?
O24 C111 C112 120.0(7) . . ?
N17 C111 C112 116.0(7) . . ?
C113 C112 C111 117.0(7) . . ?
C117 C112 C111 124.1(7) . . ?
C117 C112 C113 118.8(7) . . ?
C114 C113 C112 120.5(7) . . ?
C113 C114 C115 119.9(7) . . ?
C113 C114 C118 123.9(7) . . ?
C115 C114 C118 116.2(7) . . ?
C116 C115 C114 120.3(7) . . ?
C115 C116 C117 119.8(7) . . ?
C115 C116 C126 124.0(7) . . ?
C117 C116 C126 116.2(6) . . ?
C116 C117 C112 120.7(7) . . ?
O25 C126 N18 122.1(7) . . ?
O25 C126 C116 121.0(7) . . ?
N18 C126 C116 116.8(6) . . ?
N18 C127 C1A 115.4(17) . . ?
C128 C127 N18 119.0(8) . . ?
C128 C127 C132 113.6(10) . . ?
C128 C127 C1A 115.1(17) . . ?
C132 C127 N18 124.5(9) . . ?
C127 C128 C129 122.6(10) . . ?
C130 C129 C128 120.7(10) . . ?
C155 C130 C1B 108(2) 1_556 . ?
C129 C130 C155 122.4(10) . 1_556 ?
C129 C130 C131 114.2(11) . . ?
C129 C130 C1B 113.1(17) . . ?
C131 C130 C155 122.5(10) . 1_556 ?
C130 C131 C132 121.7(12) . . ?
C131 C132 C127 119.2(12) . . ?
O26 C118 N19 124.4(8) . . ?
O26 C118 C114 119.5(7) . . ?
N19 C118 C114 116.0(7) . . ?
C120 C119 N19 116.2(8) . . ?
C124 C119 N19 124.0(8) . . ?
C124 C119 C120 119.8(8) . . ?
C121 C120 C119 120.3(9) . . ?
C122 C121 C120 120.1(9) . . ?
C121 C122 C125 119.5(9) . . ?
C123 C122 C121 119.5(8) . . ?
C123 C122 C125 120.9(10) . . ?
C122 C123 C124 121.2(10) . . ?
C119 C124 C123 119.0(10) . . ?
O28 C125 Cd1 61.2(5) . 4_676 ?
O28 C125 O27 122.6(8) . . ?
O28 C125 C122 120.0(10) . . ?
O27 C125 Cd1 61.7(5) . 4_676 ?
O27 C125 C122 117.2(9) . . ?
C122 C125 Cd1 169.2(7) . 4_676 ?
N9 C76 C77 123.1(12) . . ?
C76 C77 C81 117.6(14) . . ?
C78 C77 C76 116.0(13) . . ?
C78 C77 C81 125.9(15) . . ?
C79 C78 C77 121.7(15) . . ?
C78 C79 C80 116.7(14) . . ?
C78 C79 C82 126.7(16) . . ?
C80 C79 C82 116.6(15) . . ?
N9 C80 C79 123.4(13) . . ?
N11A C83A C84A 120.0 . . ?
C83A N11A Cd5 118.4(8) . . ?
C87A N11A Cd5 121.4(8) . . ?
C87A N11A C83A 120.0 . . ?
N11A C87A C86A 120.0 . . ?
C87A C86A C85A 120.0 . . ?
C87A C86A C88A 116.0(14) . . ?
C85A C86A C88A 123.9(14) . . ?
C84A C85A C86A 120.0 . . ?
C83A C84A C89A 118.5(15) . . ?
C85A C84A C83A 120.0 . . ?
C85A C84A C89A 121.5(14) . . ?
O19 C75 C72 118.2(9) . . ?
O19 C75 O20B 124.7(13) . . ?
O19 C75 O20A 119.0(14) . . ?
O20B C75 C72 113.1(14) . . ?
O20A C75 C72 117.4(14) . . ?
C71 C72 C75 122.8(10) . . ?
C71 C72 C73 118.5(9) . . ?
C73 C72 C75 118.7(10) . . ?
C72 C71 C70 122.5(10) . . ?
C69 C70 C71 119.3(9) . . ?
C70 C69 N8 123.6(8) . . ?
C74 C69 N8 116.6(8) . . ?
C74 C69 C70 119.8(9) . . ?
C69 C74 C73 120.6(10) . . ?
C74 C73 C72 119.3(10) . . ?
O18 C68 N8 122.7(8) . . ?
O18 C68 C56 119.9(8) . . ?
N8 C68 C56 117.4(8) . . ?
C57 C56 C68 124.7(7) . . ?
C57 C56 C55 119.3(7) . . ?
C55 C56 C68 116.0(7) . . ?
C56 C57 C58 119.4(7) . . ?
C57 C58 C60 120.2(7) . . ?
C59 C58 C57 120.9(7) . . ?
C59 C58 C60 118.7(7) . . ?
C58 C59 C54 120.3(7) . . ?
C59 C54 C53 118.6(7) . . ?
C59 C54 C55 119.3(7) . . ?
C55 C54 C53 122.1(7) . . ?
C54 C55 C56 120.4(7) . . ?
O15 C60 N7 124.2(7) . . ?
O15 C60 C58 120.8(7) . . ?
N7 C60 C58 114.9(7) . . ?
C62 C61 N7 117.2(8) . . ?
C66 C61 N7 122.0(8) . . ?
C66 C61 C62 120.6(8) . . ?
C61 C62 C63 118.9(9) . . ?
C64 C63 C62 121.0(8) . . ?
C63 C64 C65 119.5(7) . . ?
C63 C64 C67 120.2(7) . . ?
C65 C64 C67 120.2(7) . . ?
C64 C65 C66 120.9(8) . . ?
C61 C66 C65 119.1(7) . . ?
O17 C67 Cd3 66.3(4) . 4_675 ?
O17 C67 O16 122.2(7) . . ?
O17 C67 C64 119.7(7) . . ?
O16 C67 Cd3 55.9(4) . 4_675 ?
O16 C67 C64 118.1(7) . . ?
C64 C67 Cd3 174.0(6) . 4_675 ?
C49 C50 N6 116.8(7) . . ?
C51 C50 N6 123.6(7) . . ?
C51 C50 C49 119.6(7) . . ?
C48 C49 C50 118.9(7) . . ?
C47 C48 C49 122.3(8) . . ?
C48 C47 C52 118.0(7) . . ?
C48 C47 C46 120.8(7) . . ?
C52 C47 C46 121.2(7) . . ?
C51 C52 C47 120.4(8) . . ?
C50 C51 C52 120.6(8) . . ?
O12 C46 C47 117.7(7) . . ?
O13 C46 O12 126.0(7) . . ?
O13 C46 C47 116.3(7) . . ?
O8 C30 O9 126.2(8) . . ?
O8 C30 C27 118.5(8) . . ?
O9 C30 C27 115.3(8) . . ?
C28 C27 C30 122.5(8) . . ?
C28 C27 C26 118.1(8) . . ?
C26 C27 C30 119.4(8) . . ?
C27 C28 C29 121.0(9) . . ?
C28 C29 C24 120.5(8) . . ?
C29 C24 N3 117.9(7) . . ?
C25 C24 N3 122.6(8) . . ?
C25 C24 C29 119.3(8) . . ?
C24 C25 C26 119.4(9) . . ?
C25 C26 C27 121.5(8) . . ?
O7 C23 N3 123.7(9) . . ?
O7 C23 C11 118.9(8) . . ?
N3 C23 C11 117.4(7) . . ?
C12 C11 C23 124.4(7) . . ?
C10 C11 C23 116.2(7) . . ?
C10 C11 C12 119.3(7) . . ?
C11 C12 C13 119.8(7) . . ?
C12 C13 C15 122.1(7) . . ?
C14 C13 C12 119.9(7) . . ?
C14 C13 C15 117.8(7) . . ?
C13 C14 C9 121.7(8) . . ?
C14 C9 C10 117.8(7) . . ?
C14 C9 C8 118.8(7) . . ?
C10 C9 C8 123.3(7) . . ?
C11 C10 C9 121.5(7) . . ?
O4 C15 N4 122.2(7) . . ?
O4 C15 C13 121.1(6) . . ?
N4 C15 C13 116.6(6) . . ?
C16 C21 C20 119.5(11) . . ?
C19 C20 C21 120.4(12) . . ?
C20 C19 C22 119.0(10) . . ?
C18 C19 C20 118.5(8) . . ?
C18 C19 C22 122.4(9) . . ?
C19 C18 C17 122.0(9) . . ?
C16 C17 C18 118.8(10) . . ?
C21 C16 N4 118.1(9) . . ?
C17 C16 N4 121.3(10) . . ?
C17 C16 C21 120.6(8) . . ?
O5 C22 Cd7 55.3(4) . 1_566 ?
O5 C22 O6 119.8(8) . . ?
O5 C22 C19 120.5(9) . . ?
O6 C22 Cd7 64.5(4) . 1_566 ?
O6 C22 C19 119.6(9) . . ?
C19 C22 Cd7 175.7(8) . 1_566 ?
O3 C8 N5 125.6(8) . . ?
O3 C8 C9 121.1(7) . . ?
N5 C8 C9 113.3(6) . . ?
C6 C5 N5 123.4(7) . . ?
C4 C5 N5 117.8(7) . . ?
C4 C5 C6 118.8(7) . . ?
C7 C6 C5 119.4(8) . . ?
C6 C7 C2 121.6(7) . . ?
C7 C2 C1 122.3(7) . . ?
C3 C2 C1 119.4(8) . . ?
C3 C2 C7 118.3(8) . . ?
C4 C3 C2 120.6(9) . . ?
C5 C4 C3 121.1(8) . . ?
N1 C36 C35 121.8(14) . . ?
C36 C35 C37 120.0(13) . . ?
C34 C35 C36 118.6(15) . . ?
C34 C35 C37 121.2(14) . . ?
C35 C34 C33 120.0(15) . . ?
C34 C33 C38 121.7(13) . . ?
C32 C33 C34 116.8(14) . . ?
C32 C33 C38 121.5(14) . . ?
N1 C32 C33 125.3(15) . . ?
O11A C31A O10 128.2(11) . . ?
C43A N2A Cd2 124.8(7) . . ?
C43A N2A C39A 120.0 . . ?
C39A N2A Cd2 112.9(7) . . ?
N2A C43A C42A 120.0 . . ?
C43A C42A C44A 114.5(19) . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A C44A 125.3(19) . . ?
C42A C41A C40A 120.0 . . ?
C41A C40A C45A 120.7(12) . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A C45A 119.3(12) . . ?
C40A C39A N2A 120.0 . . ?
C91A C90A N12A 120.0 . . ?
C90A C91A C96A 110(2) . . ?
C92A C91A C90A 120.0 . . ?
C92A C91A C96A 130(2) . . ?
C91A C92A C93A 120.0 . . ?
C92A C93A C95A 110(2) . . ?
C94A C93A C92A 120.0 . . ?
C94A C93A C95A 129(2) . . ?
N12A C94A C93A 120.0 . . ?
C90A N12A Cd5 120.0(11) . . ?
C94A N12A Cd5 116.9(11) . . ?
C94A N12A C90A 120.0 . . ?
C87B N11B Cd5 114.4(11) . . ?
C87B N11B C83B 120.0 . . ?
C83B N11B Cd5 122.6(11) . . ?
N11B C87B C86B 120.0 . . ?
C87B C86B C88B 121(2) . . ?
C85B C86B C87B 120.0 . . ?
C85B C86B C88B 119(2) . . ?
C84B C85B C86B 120.0 . . ?
C85B C84B C83B 120.0 . . ?
C85B C84B C89B 127(2) . . ?
C83B C84B C89B 112(2) . . ?
C84B C83B N11B 120.0 . . ?
C93B C94B N12B 120.0 . . ?
C94B C93B C95B 120(2) . . ?
C92B C93B C94B 120.0 . . ?
C92B C93B C95B 119.2(19) . . ?
C93B C92B C91B 120.0 . . ?
C92B C91B C96B 107.7(17) . . ?
C90B C91B C96B 128.9(17) . . ?
C90B C91B C92B 120.0 . . ?
C91B C90B N12B 120.0 . . ?
C94B N12B Cd5 111.6(8) . . ?
C90B N12B Cd5 124.5(8) . . ?
C90B N12B C94B 120.0 . . ?
C43B N2B Cd2 121.2(7) . . ?
C43B N2B C39B 120.0 . . ?
C39B N2B Cd2 117.6(7) . . ?
C42B C43B N2B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B C44B 120.0(12) . . ?
C41B C42B C44B 120.0(12) . . ?
C40B C41B C42B 120.0 . . ?
C41B C40B C45B 125.2(14) . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B C45B 114.6(15) . . ?
C40B C39B N2B 120.0 . . ?
C180 N20 C184 120.0 . . ?
N20 C180 C181 120.0 . . ?
C180 C181 C186 117.9(17) . . ?
C180 C181 C1C 119.8(18) . . ?
C182 C181 C180 120.0 . . ?
C182 C181 C186 113.2(18) . . ?
C182 C181 C1C 116.1(18) . . ?
C183 C182 C181 120.0 . . ?
C182 C183 C184 120.0 . . ?
C182 C183 C185 118.2(12) . . ?
C184 C183 C185 121.6(12) . . ?
C183 C184 N20 120.0 . . ?
C174 N23 C175 120(2) . . ?
C176 N23 C174 120(2) . . ?
C176 N23 C175 119(2) . . ?
O41 C176 N23 127.1(15) . . ?
C179 N22 C178 117.0(12) . . ?
C179 N22 C177 122.4(10) . . ?
C177 N22 C178 120.7(13) . . ?
O42 C179 N22 123.1(10) . . ?
C173 N21 C171 114.2(13) . . ?
C173 N21 C172 126.6(15) . . ?
C172 N21 C171 118.2(15) . . ?
O40 C173 N21 121.5(13) . . ?
C75 O20B Cd5 135.2(16) . . ?
C75 O20A Cd5 125.4(15) . . ?
C155 O38 Cd7 94.1(7) . . ?
O11B C31B O10 115(3) . . ?
C31B O11B Cd3 137(2) . . ?
C1B C1A C127 117(4) . . ?
C1A C1B C130 113(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.199 -0.092 0.000 2221.4 495.7 ?
2 0.463 -0.270 0.500 2221.4 495.7 ?
3 0.008 0.468 0.263 14.2 0.0 ?
4 -0.008 0.532 0.737 14.2 0.0 ?
5 0.492 0.968 0.237 14.2 0.0 ?
6 0.508 0.032 0.763 14.2 0.0 ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.664
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# 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_xstr1329
_database_code_depnum_ccdc_archive 'CCDC 2243754'
loop_
_audit_author_name
_audit_author_address
'Faiza Habib'
;University college London
United Kingdom
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_xstr1329            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.45 eA-3
RESPONSE: This is most probably due to unresolved disorder  that has not been possible to refine.
;
_vrf_PLAT196_xstr1329            
;
PROBLEM: No TEMP record and _measurement_temperature .NE.        293 Degree
RESPONSE: The data collection was recorded at 150K
;
_vrf_PLAT420_xstr1329            
;
PROBLEM: D-H Bond Without Acceptor  O10      --H10A     .     Please Check
RESPONSE: Acceptor molecule is most probably present in another asymmetric unit.
;
_vrf_PLAT420_xstr1329_2          
;
PROBLEM: D-H Bond Without Acceptor  O10      --H10B     .     Please Check
RESPONSE: Acceptor molecule is most probably present in another asymmetric unit.
;
_vrf_PLAT420_xstr1329_3          
;
PROBLEM: D-H Bond Without Acceptor  O34      --H34A     .     Please Check
RESPONSE: Acceptor molecule is most probably present in another asymmetric unit.
;
_vrf_PLAT420_xstr1329_4          
;
PROBLEM: D-H Bond Without Acceptor  O34      --H34B     .     Please Check
RESPONSE: Acceptor molecule is most probably present in another asymmetric unit.
;
# Added during the CSD deposition process: Monday 20 February 2023 12:08 PM
# end Validation Reply Form

_audit_creation_date             2022-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
'catena- [tetrakis(μ6-4,4?4??-[1,3,5-benzenetriyltris(carbonylimino)]-trisbenzoateo)-bis(μ3-oxo)-tetra(dimethlyformamide)-tetraaqua-hepta cadmium dimethylformamide'
_chemical_formula_moiety         
'C131.25 H100.25 Cd7 N15.25 O46.25, 5(C3 H7 N O)'
_chemical_formula_sum            'C147.75 H0.25 Cd7 N20.75 O51.75'
_chemical_formula_weight         3680.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H32N5O12Cd2
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.6954(2)
_cell_length_b                   42.2913(4)
_cell_length_c                   33.8929(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6490(10)
_cell_angle_gamma                90
_cell_volume                     21055.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54078
_cell_measurement_temperature    149.4(8)
_cell_measurement_theta_max      72.4590
_cell_measurement_theta_min      3.5890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7128
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            160787
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.912
_diffrn_reflns_theta_min         3.409
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.4(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -21.00   1.00    5.71    --  -43.17 -38.00 150.00   25
  2  ω   -116.00 -84.00   1.00    5.71    --  -43.17 -38.00 150.00   32
  3  ω   -122.00 -16.00   1.00    5.71    --  -43.17 -19.00-120.00  106
  4  ω    -54.00  29.00   1.00    5.71    --  -43.17  38.00  60.00   83
  5  ω    -84.00  -9.00   1.00    5.71    --  -43.17 125.00 150.00   75
  6  ω     40.00  81.00   1.00    5.71    --   43.17 -99.00  60.00   41
  7  ω     75.00 107.00   1.00   22.85    --  103.94 -94.00 -90.00   32
  8  ω     44.00 110.00   1.00   22.85    --  103.94-125.00 -60.00   66
  9  ω     37.00  90.00   1.00   22.85    --  103.94 -45.00  90.00   53
 10  ω    110.00 161.00   1.00   22.85    --  103.94 125.00  90.00   51
 11  ω     82.00 176.00   1.00   22.85    --  103.94  30.00  60.00   94
 12  ω     40.00 110.00   1.00   22.85    --  103.94 -45.00   0.00   70
 13  ω     80.00 178.00   1.00   22.85    --  103.94  30.00 150.00   98
 14  ω     58.00 102.00   1.00   22.85    --  103.94 -94.00 120.00   44
 15  ω     33.00  89.00   1.00   22.85    --  103.94-125.00-120.00   56
 16  ω     77.00 111.00   1.00   22.85    --  103.94-125.00 120.00   34
 17  ω     81.00 107.00   1.00   22.85    --  103.94 -94.00 150.00   26
 18  ω    117.00 178.00   1.00   22.85    --  103.94  77.00   0.00   61
 19  ω     24.00  49.00   1.00   22.85    --  103.94 -94.00 120.00   25
 20  ω     98.00 153.00   1.00   22.85    --  103.94 125.00  60.00   55
 21  ω     33.00 107.00   1.00   22.85    --  103.94-102.00  28.64   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0250140000
_diffrn_orient_matrix_UB_12      0.0303783000
_diffrn_orient_matrix_UB_13      -0.0228974000
_diffrn_orient_matrix_UB_21      0.0703295000
_diffrn_orient_matrix_UB_22      -0.0083295000
_diffrn_orient_matrix_UB_23      -0.0312034000
_diffrn_orient_matrix_UB_31      -0.0736662000
_diffrn_orient_matrix_UB_32      -0.0182877000
_diffrn_orient_matrix_UB_33      -0.0238822000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                31558
_reflns_number_total             41170
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.449
_refine_diff_density_min         -2.701
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2066
_refine_ls_number_reflns         41170
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1211P)²+111.6593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N4-C33 = N4-C34
 1.45 with sigma of 0.002
 N8-C66 = N8-C67 = N9-C69 = N9-C70 = N13-C102 = N13-C103 = N18-C138 = N18-C137
 = N22-C147 = N22-C146 = N21-C150 = N21-C149 = N20-C141 = N20-C140 = N19-C144 =
 N19-C143
 1.45 with sigma of 0.002
 N8-C65 = N9-C68 = N13-C101 = N17-C136 = N18-C139 = N4-C32 = N19-C145 = N20-
 C142 = N21-C151 = N22-C148
 1.34 with sigma of 0.002
 O38-C101 = O27-C68 = O26-C65 = O51-C148 = O53-C151 = O49-C139 = O13-C32 = O52-
 C145 = O50-C142
 1.23 with sigma of 0.02
 O22-C64 = O21-C64
 1.23 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
O22 \\sim C64: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C137 \\sim N18 \\sim O49 \\sim C139 \\sim C138: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C148 \\sim O51 \\sim N22 \\sim C146 \\sim C147: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
O52 \\sim C145 \\sim N19 \\sim C144 \\sim C143: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
N20 \\sim C142 \\sim O50 \\sim C140 \\sim C141: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
Uanis(O22) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C144) \\sim Ueq, Uanis(N19) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C145)
\\sim Ueq, Uanis(O52) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C137) \\sim Ueq, Uanis(N18) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(O49)
\\sim Ueq, Uanis(C138) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(N20) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(C140)
\\sim Ueq, Uanis(C141) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O27) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C70) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O26) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O38) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(C103)
\\sim Ueq, Uanis(C102) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C134) \\sim Ueq, Uanis(N17) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C136)
\\sim Ueq, Uanis(O48) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C31) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O21) = Uanis(O22)
Uanis(C64) = Uanis(C61)
Uanis(O22) = Uanis(C64) = Uanis(O21)
Uanis(C32) = Uanis(O13) = Uanis(N4) = Uanis(C34) = Uanis(C33)
Uanis(C65) = Uanis(O26) = Uanis(N8)
4. Others
 Fixed Sof: O24(0.5) O27(0.75) N8(0.5) N9(0.75) C66(0.5) H66A(0.5) H66B(0.5)
 H66C(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C68(0.75) H68(0.75) C69(0.75)
 H69A(0.75) H69B(0.75) H69C(0.75) C70(0.75) H70A(0.75) H70B(0.75) H70C(0.75)
 O50(0.5) N20(0.5) C140(0.5) H14B(0.5) H14C(0.5) H14D(0.5) C141(0.5) H14E(0.5)
 H14F(0.5) H14G(0.5) C142(0.5) H142(0.5) O52(0.5) N19(0.5) C143(0.5) H14N(0.5)
 H14O(0.5) H14P(0.5) C144(0.5) H14Q(0.5) H14R(0.5) H14S(0.5) C145(0.5) H145(0.5)
 Fixed Uiso: H13D(0.11258) H13E(0.11258) H13F(0.11258)
5.a Rotating group:
 O10(H10A,H10B), O34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N5(H5), N6(H6), N7(H7), N10(H10), N11(H11), N12(H12),
 N14(H14), N15(H15), N16(H16), C3(H3A), C4(H4), C6(H6A), C7(H7A), C10(H10C),
 C12(H12A), C14(H14A), C17(H17), C18(H18), C20(H20), C21(H21), C25(H25),
 C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C37(H37), C38(H38), C40(H40),
  C41(H41), C44(H44), C46(H46), C48(H48), C51(H51), C52(H52), C54(H54),
 C55(H55), C59(H59), C60(H60), C62(H62), C63(H63), C65(H65), C68(H68), C73(H73),
  C74(H74), C76(H76), C77(H77), C80(H80), C82(H82), C84(H84), C87(H87),
 C88(H88), C90(H90), C91(H91), C95(H95), C96(H96), C98(H98), C99(H99),
 C101(H101), C106(H106), C107(H107), C109(H109), C110(H110), C113(H113),
 C115(H115), C117(H117), C120(H120), C121(H121), C123(H123), C124(H124),
 C128(H128), C129(H129), C131(H131), C132(H132), C136(H136), C139(H139),
 C142(H142), C148(H148), C145(H145), C151(H151)
5.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34C,H34D,H34E), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C134(H13A,H13B,H13C), C135(H13D,H13E,H13F), C137(H13G,
 H13H,H13I), C138(H13J,H13K,H13L), C140(H14B,H14C,H14D), C141(H14E,H14F,H14G),
 C146(H14H,H14I,H14J), C147(H14K,H14L,H14M), C143(H14N,H14O,H14P), C144(H14Q,
 H14R,H14S), C149(H14T,H14U,H14V), C150(H15A,H15B,H15C)
;
_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 0.67065(3) 0.90718(2) 0.42763(2) 0.03110(11) Uani 1 1 d . . . . .
Cd2 Cd 0.26269(3) 0.90894(2) 0.41353(2) 0.03119(11) Uani 1 1 d . . . . .
Cd3 Cd 0.45898(3) 0.86533(2) 0.44814(2) 0.02736(10) Uani 1 1 d . . . . .
Cd4 Cd 0.51130(4) 0.42897(2) 0.42161(2) 0.04818(14) Uani 1 1 d . . . . .
Cd5 Cd 0.71626(5) 0.39575(2) 0.38076(2) 0.05680(16) Uani 1 1 d . . . . .
Cd6 Cd 0.55129(4) 0.34612(2) 0.42095(2) 0.04322(13) Uani 1 1 d . . . . .
Cd7 Cd 0.80292(4) 0.12420(2) -0.10251(2) 0.04201(13) Uani 1 1 d . . . . .
O1 O 0.7375(5) 1.07878(13) 0.8762(2) 0.0661(17) Uani 1 1 d . . . . .
O2 O 0.8871(4) 1.07799(12) 0.87504(17) 0.0548(14) Uani 1 1 d . . . . .
O3 O 0.8961(3) 0.91584(11) 0.84530(14) 0.0408(11) Uani 1 1 d . . . . .
O4 O 0.9129(5) 0.79726(14) 0.8442(3) 0.093(3) Uani 1 1 d . . . . .
O5 O 0.8507(3) 0.63845(11) 0.89760(15) 0.0434(12) Uani 1 1 d . . . . .
O6 O 0.7033(3) 0.63719(11) 0.88472(17) 0.0465(12) Uani 1 1 d . . . . .
O7 O 0.7543(6) 0.82484(13) 0.68013(17) 0.075(2) Uani 1 1 d . . . . .
O8 O 0.6650(4) 0.90435(15) 0.49209(15) 0.0568(15) Uani 1 1 d . . . . .
O9 O 0.5558(3) 0.86803(13) 0.50057(14) 0.0451(12) Uani 1 1 d . . . . .
O10 O 0.8253(4) 0.90306(17) 0.4318(2) 0.0726(19) Uani 1 1 d . . . . .
H10A H 0.866016 0.907190 0.454818 0.109 Uiso 1 1 d GR . . . .
H10B H 0.867159 0.896690 0.411094 0.109 Uiso 1 1 d GR . . . .
O11 O 0.5129(3) 0.90928(10) 0.41868(13) 0.0348(9) Uani 1 1 d . U . . .
O12 O 0.3900(5) 0.93509(16) 0.3957(2) 0.0667(16) Uani 1 1 d . U . . .
O13 O 0.3846(7) 0.82545(19) 0.4780(3) 0.1037(17) Uani 1 1 d D . . . .
O14 O 0.5475(3) 0.83122(11) 0.41798(15) 0.0427(11) Uani 1 1 d . . . . .
O15 O 0.6740(4) 0.85824(11) 0.40358(17) 0.0479(12) Uani 1 1 d . . . . .
O16 O 0.8670(4) 0.74265(13) 0.28611(19) 0.0637(18) Uani 1 1 d . . . . .
O17 O 0.9019(4) 0.67334(11) 0.16038(13) 0.0416(11) Uani 1 1 d . . . . .
O18 O 0.7062(4) 0.60429(14) -0.02574(15) 0.0497(13) Uani 1 1 d . . . . .
O19 O 0.8551(3) 0.60047(10) -0.02526(12) 0.0358(10) Uani 1 1 d . . . . .
O20 O 0.7934(5) 0.60630(14) 0.34252(16) 0.0599(15) Uani 1 1 d . . . . .
O21 O 0.5750(6) 0.47040(15) 0.3942(3) 0.0952(17) Uani 1 1 d D . . . .
O22 O 0.7032(5) 0.44871(14) 0.3809(3) 0.0952(17) Uani 1 1 d D U . . .
O23 O 0.8679(7) 0.4036(2) 0.3744(5) 0.159(6) Uani 1 1 d . . . . .
O24 O 0.6935(9) 0.4024(5) 0.3133(4) 0.091(5) Uani 0.5 1 d . . P . .
O25 O 0.5660(4) 0.38994(11) 0.38617(14) 0.0409(11) Uani 1 1 d . . . . .
O26 O 0.3873(6) 0.4562(2) 0.4464(3) 0.101(2) Uani 1 1 d D U . . .
O27 O 0.5675(6) 0.4414(2) 0.4826(3) 0.063(2) Uani 0.75 1 d D U P . .
O28 O 0.7378(6) 0.34444(16) 0.3676(3) 0.090(2) Uani 1 1 d . . . . .
O29 O 0.6422(5) 0.31088(14) 0.39375(19) 0.0660(17) Uani 1 1 d . . . . .
O30 O 0.8802(4) 0.17715(12) 0.33919(14) 0.0523(14) Uani 1 1 d . . . . .
O31 O 0.8671(3) 0.17220(10) 0.15346(12) 0.0357(10) Uani 1 1 d . . . . .
O32 O 0.8065(4) 0.12182(15) -0.03699(15) 0.0577(15) Uani 1 1 d . . . . .
O33 O 0.9543(4) 0.11649(11) -0.04756(13) 0.0443(12) Uani 1 1 d . . . . .
O34 O 0.6711(6) 0.15098(19) -0.0917(2) 0.091(2) Uani 1 1 d . . . . .
H34A H 0.630426 0.147076 -0.073293 0.136 Uiso 1 1 d GR . . . .
H34B H 0.648522 0.167599 -0.104814 0.136 Uiso 1 1 d GR . . . .
O35 O 1.0101(5) 0.05673(13) 0.24810(16) 0.0691(19) Uani 1 1 d . . . . .
O36 O 1.1911(4) -0.06378(12) 0.36238(17) 0.0564(15) Uani 1 1 d . . . . .
O37 O 1.1975(5) -0.04013(12) 0.41949(17) 0.0595(16) Uani 1 1 d . . . . .
O38 O 0.5054(5) 0.31191(17) 0.4690(2) 0.0710(17) Uani 1 1 d D U . . .
O39 O 0.7509(7) 0.39697(18) 0.4471(2) 0.089(2) Uani 1 1 d . . . . .
O40 O 0.6594(6) 0.3601(2) 0.4629(2) 0.088(2) Uani 1 1 d . . . . .
O41 O 0.8979(6) 0.41864(14) 0.64630(18) 0.083(2) Uani 1 1 d . . . . .
O42 O 0.8807(4) 0.28597(11) 0.72785(18) 0.0512(13) Uani 1 1 d . . . . .
O43 O 0.8113(6) 0.15697(16) 0.8442(2) 0.086(2) Uani 1 1 d . . . . .
O44 O 0.9105(5) 0.16655(15) 0.8910(2) 0.0677(17) Uani 1 1 d . . . . .
O45 O 1.0033(5) 0.40324(14) 0.82677(17) 0.0696(19) Uani 1 1 d . . . . .
O46 O 1.1718(4) 0.53807(12) 0.91712(19) 0.0608(16) Uani 1 1 d . . . . .
O47 O 1.1809(4) 0.56810(13) 0.86489(18) 0.0564(14) Uani 1 1 d . . . . .
N1 N 0.7872(5) 0.93972(13) 0.80712(19) 0.0502(17) Uani 1 1 d . . . . .
H1 H 0.747621 0.936878 0.788274 0.060 Uiso 1 1 calc R . . . .
N2 N 0.7888(4) 0.77359(12) 0.81519(18) 0.0376(12) Uani 1 1 d . . . . .
H2 H 0.746284 0.776650 0.797636 0.045 Uiso 1 1 calc R . . . .
N3 N 0.7260(4) 0.87697(13) 0.67631(16) 0.0390(13) Uani 1 1 d . . . . .
H3 H 0.724659 0.894391 0.689365 0.047 Uiso 1 1 calc R . . . .
N4 N 0.3937(7) 0.7943(2) 0.5342(3) 0.1037(17) Uani 1 1 d D . . . .
N5 N 0.7529(4) 0.72426(13) 0.32460(16) 0.0359(12) Uani 1 1 d . . . . .
H5 H 0.725945 0.707088 0.331193 0.043 Uiso 1 1 calc R . . . .
N6 N 0.7904(5) 0.6364(2) 0.15523(19) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.752376 0.625884 0.168851 0.076 Uiso 1 1 calc R . . . .
N7 N 0.7466(5) 0.57857(14) 0.28901(19) 0.0470(15) Uani 1 1 d . . . . .
H7 H 0.740453 0.578286 0.263700 0.056 Uiso 1 1 calc R . . . .
N8 N 0.2968(9) 0.4638(5) 0.5018(5) 0.101(2) Uani 0.5 1 d D U P . .
N9 N 0.6520(7) 0.4607(3) 0.5340(3) 0.076(3) Uani 0.75 1 d D U P . .
N10 N 0.8838(4) 0.21662(12) 0.29368(17) 0.0384(12) Uani 1 1 d . . . . .
H10 H 0.903372 0.221502 0.270804 0.046 Uiso 1 1 calc R . . . .
N11 N 0.9559(4) 0.12987(12) 0.14024(15) 0.0333(11) Uani 1 1 d . . . . .
H11 H 0.994433 0.116642 0.150298 0.040 Uiso 1 1 calc R . . . .
N12 N 1.0366(4) 0.07231(12) 0.31132(16) 0.0349(12) Uani 1 1 d . . . . .
H12 H 1.032718 0.088160 0.327073 0.042 Uiso 1 1 calc R . . . .
N13 N 0.5477(6) 0.2864(2) 0.5251(2) 0.085(3) Uani 1 1 d D U . . .
N14 N 0.8678(5) 0.36898(16) 0.62663(19) 0.0531(17) Uani 1 1 d . . . . .
H14 H 0.872723 0.349524 0.633767 0.064 Uiso 1 1 calc R . . . .
N15 N 0.9542(4) 0.29244(13) 0.78707(18) 0.0412(13) Uani 1 1 d . . . . .
H15 H 0.988182 0.305135 0.800779 0.049 Uiso 1 1 calc R . . . .
N16 N 1.0364(4) 0.44140(13) 0.78194(18) 0.0403(13) Uani 1 1 d . . . . .
H16 H 1.034230 0.445836 0.757167 0.048 Uiso 1 1 calc R . . . .
C1 C 0.8115(7) 1.06426(19) 0.8696(3) 0.059(2) Uani 1 1 d . . . . .
C2 C 0.8067(6) 1.03131(17) 0.8543(2) 0.0507(19) Uani 1 1 d . . . . .
C3 C 0.7238(7) 1.0172(2) 0.8485(4) 0.076(3) Uani 1 1 d . . . . .
H3A H 0.671105 1.028342 0.853903 0.092 Uiso 1 1 calc R . . . .
C4 C 0.7174(7) 0.98601(19) 0.8343(3) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.661156 0.975972 0.832098 0.082 Uiso 1 1 calc R . . . .
C5 C 0.7948(6) 0.97067(16) 0.8239(2) 0.0485(19) Uani 1 1 d . . . . .
C6 C 0.8794(6) 0.98433(17) 0.8291(3) 0.0526(19) Uani 1 1 d . . . . .
H6A H 0.931766 0.973339 0.822692 0.063 Uiso 1 1 calc R . . . .
C7 C 0.8848(6) 1.01516(19) 0.8442(3) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.941280 1.024871 0.847453 0.068 Uiso 1 1 calc R . . . .
C8 C 0.8377(5) 0.91481(15) 0.8188(2) 0.0367(14) Uani 1 1 d . . . . .
C9 C 0.8188(4) 0.88435(14) 0.79709(18) 0.0311(13) Uani 1 1 d . . . . .
C10 C 0.7911(4) 0.88318(14) 0.75749(19) 0.0318(13) Uani 1 1 d . . . . .
H10C H 0.778693 0.901882 0.743930 0.038 Uiso 1 1 calc R . . . .
C11 C 0.7816(4) 0.85439(14) 0.73797(18) 0.0324(13) Uani 1 1 d . . . . .
C12 C 0.7980(5) 0.82648(14) 0.75941(19) 0.0363(14) Uani 1 1 d . . . . .
H12A H 0.790887 0.806994 0.746979 0.044 Uiso 1 1 calc R . . . .
C13 C 0.8244(4) 0.82766(14) 0.79862(19) 0.0323(13) Uani 1 1 d . . . . .
C14 C 0.8343(5) 0.85653(14) 0.81777(19) 0.0341(13) Uani 1 1 d . . . . .
H14A H 0.851399 0.857192 0.844398 0.041 Uiso 1 1 calc R . . . .
C15 C 0.8466(5) 0.79813(15) 0.8219(2) 0.0421(16) Uani 1 1 d . . . . .
C16 C 0.7899(5) 0.74391(14) 0.83339(19) 0.0346(14) Uani 1 1 d . . . . .
C17 C 0.7123(5) 0.72539(17) 0.8285(3) 0.0494(19) Uani 1 1 d . . . . .
H17 H 0.662999 0.733047 0.813551 0.059 Uiso 1 1 calc R . . . .
C18 C 0.7072(5) 0.69569(17) 0.8456(2) 0.0471(18) Uani 1 1 d . . . . .
H18 H 0.654354 0.683727 0.842624 0.057 Uiso 1 1 calc R . . . .
C19 C 0.7825(5) 0.68374(14) 0.8673(2) 0.0361(14) Uani 1 1 d . . . . .
C20 C 0.8596(5) 0.70204(15) 0.8716(2) 0.0358(14) Uani 1 1 d . . . . .
H20 H 0.909629 0.694227 0.885894 0.043 Uiso 1 1 calc R . . . .
C21 C 0.8638(5) 0.73208(15) 0.8549(2) 0.0366(14) Uani 1 1 d . . . . .
H21 H 0.916377 0.744180 0.858127 0.044 Uiso 1 1 calc R . . . .
C22 C 0.7778(4) 0.65125(15) 0.88487(18) 0.0330(13) Uani 1 1 d . . . . .
C23 C 0.7534(5) 0.85080(16) 0.6956(2) 0.0395(15) Uani 1 1 d . . . . .
C24 C 0.6988(5) 0.87778(16) 0.63535(19) 0.0366(14) Uani 1 1 d . . . . .
C25 C 0.7323(6) 0.90193(18) 0.6123(2) 0.0495(19) Uani 1 1 d . . . . .
H25 H 0.772768 0.916533 0.623436 0.059 Uiso 1 1 calc R . . . .
C26 C 0.7065(5) 0.90461(18) 0.5729(2) 0.0456(17) Uani 1 1 d . . . . .
H26 H 0.728830 0.921098 0.557782 0.055 Uiso 1 1 calc R . . . .
C27 C 0.6472(5) 0.88264(17) 0.5558(2) 0.0412(15) Uani 1 1 d . . . . .
C28 C 0.6130(5) 0.85883(18) 0.5794(2) 0.0410(15) Uani 1 1 d . . . . .
H28 H 0.570872 0.844644 0.568558 0.049 Uiso 1 1 calc R . . . .
C29 C 0.6399(6) 0.85567(17) 0.6187(2) 0.0453(17) Uani 1 1 d . . . . .
H29 H 0.618699 0.838928 0.633688 0.054 Uiso 1 1 calc R . . . .
C30 C 0.6216(5) 0.88476(17) 0.51270(19) 0.0391(15) Uani 1 1 d . . . . .
C31 C 0.4711(7) 0.9318(2) 0.4023(3) 0.067(2) Uani 1 1 d . U . . .
H31 H 0.507478 0.948386 0.394049 0.081 Uiso 1 1 calc R . . . .
C32 C 0.4270(10) 0.8108(3) 0.5041(3) 0.1037(17) Uani 1 1 d D . . . .
H32 H 0.490061 0.811132 0.502577 0.124 Uiso 1 1 calc R . . . .
C33 C 0.2961(7) 0.7983(3) 0.5369(4) 0.1037(17) Uani 1 1 d D . . . .
H33A H 0.282799 0.808328 0.561546 0.156 Uiso 1 1 calc GR . . . .
H33B H 0.266894 0.778053 0.535564 0.156 Uiso 1 1 calc GR . . . .
H33C H 0.273939 0.811326 0.515493 0.156 Uiso 1 1 calc GR . . . .
C34 C 0.4579(9) 0.7779(3) 0.5603(4) 0.1037(17) Uani 1 1 d D . . . .
H34C H 0.515499 0.776177 0.547760 0.156 Uiso 1 1 calc GR . . . .
H34D H 0.435205 0.757147 0.565852 0.156 Uiso 1 1 calc GR . . . .
H34E H 0.465594 0.789534 0.584471 0.156 Uiso 1 1 calc GR . . . .
C35 C 0.6249(5) 0.83397(15) 0.40330(19) 0.0349(14) Uani 1 1 d . . . . .
C36 C 0.6611(5) 0.80537(16) 0.3827(2) 0.0383(15) Uani 1 1 d . . . . .
C37 C 0.7376(6) 0.80739(18) 0.3603(3) 0.054(2) Uani 1 1 d . . . . .
H37 H 0.767554 0.826653 0.358082 0.065 Uiso 1 1 calc R . . . .
C38 C 0.7704(6) 0.78108(19) 0.3410(3) 0.053(2) Uani 1 1 d . . . . .
H38 H 0.822328 0.782645 0.326057 0.064 Uiso 1 1 calc R . . . .
C39 C 0.7250(5) 0.75210(16) 0.3440(2) 0.0374(14) Uani 1 1 d . . . . .
C40 C 0.6486(5) 0.74999(15) 0.36650(19) 0.0359(14) Uani 1 1 d . . . . .
H40 H 0.618540 0.730750 0.368791 0.043 Uiso 1 1 calc R . . . .
C41 C 0.6164(5) 0.77647(15) 0.38572(19) 0.0359(14) Uani 1 1 d . . . . .
H41 H 0.564585 0.774934 0.400731 0.043 Uiso 1 1 calc R . . . .
C42 C 0.8173(5) 0.72144(16) 0.2968(2) 0.0397(15) Uani 1 1 d . . . . .
C43 C 0.8200(4) 0.68911(15) 0.27808(19) 0.0349(14) Uani 1 1 d . . . . .
C44 C 0.8318(4) 0.68764(16) 0.23758(19) 0.0351(13) Uani 1 1 d . . . . .
H44 H 0.842766 0.705919 0.223222 0.042 Uiso 1 1 calc R . . . .
C45 C 0.8271(5) 0.65848(16) 0.21893(19) 0.0365(14) Uani 1 1 d . . . . .
C46 C 0.8075(5) 0.63086(16) 0.2399(2) 0.0382(15) Uani 1 1 d . . . . .
H46 H 0.799515 0.611695 0.226840 0.046 Uiso 1 1 calc R . . . .
C47 C 0.8001(5) 0.63259(15) 0.2807(2) 0.0367(14) Uani 1 1 d . . . . .
C48 C 0.8063(4) 0.66199(16) 0.29947(19) 0.0357(14) Uani 1 1 d . . . . .
H48 H 0.800988 0.663207 0.326709 0.043 Uiso 1 1 calc R . . . .
C49 C 0.8438(5) 0.65691(17) 0.1752(2) 0.0409(15) Uani 1 1 d . . . . .
C50 C 0.7897(6) 0.6303(2) 0.1144(2) 0.056(2) Uani 1 1 d . . . . .
C51 C 0.8705(5) 0.62533(19) 0.0952(2) 0.0458(17) Uani 1 1 d . . . . .
H51 H 0.926180 0.627302 0.108723 0.055 Uiso 1 1 calc R . . . .
C52 C 0.8669(5) 0.61739(18) 0.0554(2) 0.0421(16) Uani 1 1 d . . . . .
H52 H 0.920825 0.613936 0.042397 0.051 Uiso 1 1 calc R . . . .
C53 C 0.7850(5) 0.61453(19) 0.0349(2) 0.0448(17) Uani 1 1 d . . . . .
C54 C 0.7043(6) 0.6193(2) 0.0547(3) 0.061(2) Uani 1 1 d . . . . .
H54 H 0.648384 0.617051 0.041422 0.074 Uiso 1 1 calc R . . . .
C55 C 0.7079(6) 0.6274(3) 0.0943(3) 0.071(3) Uani 1 1 d . . . . .
H55 H 0.654148 0.630991 0.107360 0.086 Uiso 1 1 calc R . . . .
C56 C 0.7817(5) 0.60646(15) -0.0081(2) 0.0380(15) Uani 1 1 d . . . . .
C57 C 0.7807(6) 0.60452(18) 0.3063(2) 0.0471(17) Uani 1 1 d . . . . .
C58 C 0.7198(6) 0.55117(17) 0.3106(2) 0.0489(18) Uani 1 1 d . . . . .
C59 C 0.7502(7) 0.5225(2) 0.3002(4) 0.086(4) Uani 1 1 d . . . . .
H59 H 0.786184 0.520364 0.278259 0.103 Uiso 1 1 calc R . . . .
C60 C 0.7280(8) 0.4961(2) 0.3223(5) 0.099(5) Uani 1 1 d . . . . .
H60 H 0.751649 0.476476 0.315860 0.119 Uiso 1 1 calc R . . . .
C61 C 0.6721(10) 0.4988(2) 0.3532(5) 0.0952(17) Uani 1 1 d . . . . .
C62 C 0.6325(8) 0.5274(2) 0.3601(3) 0.071(3) Uani 1 1 d . . . . .
H62 H 0.587557 0.528856 0.378791 0.086 Uiso 1 1 calc R . . . .
C63 C 0.6576(7) 0.55405(19) 0.3402(3) 0.062(2) Uani 1 1 d . . . . .
H63 H 0.633377 0.573670 0.346510 0.075 Uiso 1 1 calc R . . . .
C64 C 0.6482(6) 0.4705(2) 0.3775(4) 0.0952(17) Uani 1 1 d D U . . .
C65 C 0.3745(9) 0.4626(3) 0.4821(4) 0.101(2) Uani 1 1 d D U . . .
H65 H 0.426886 0.467255 0.497067 0.121 Uiso 1 1 calc R . . . .
C66 C 0.2141(13) 0.4510(6) 0.4837(7) 0.087(7) Uani 0.5 1 d D U P . .
H66A H 0.170701 0.467738 0.479456 0.131 Uiso 0.5 1 calc GR . P . .
H66B H 0.189080 0.435370 0.500773 0.131 Uiso 0.5 1 calc GR . P . .
H66C H 0.227819 0.441501 0.458842 0.131 Uiso 0.5 1 calc GR . P . .
C67 C 0.300(2) 0.4702(8) 0.5438(5) 0.124(10) Uani 0.5 1 d D U P . .
H67A H 0.276206 0.452313 0.557678 0.187 Uiso 0.5 1 calc GR . P . .
H67B H 0.263397 0.488496 0.549145 0.187 Uiso 0.5 1 calc GR . P . .
H67C H 0.361516 0.474015 0.552497 0.187 Uiso 0.5 1 calc GR . P . .
C68 C 0.6406(8) 0.4519(3) 0.4962(3) 0.065(3) Uani 0.75 1 d D U P . .
H68 H 0.689439 0.453754 0.479500 0.078 Uiso 0.75 1 calc R . P . .
C69 C 0.5795(10) 0.4586(4) 0.5620(5) 0.098(5) Uani 0.75 1 d D U P . .
H69A H 0.521816 0.457944 0.548023 0.147 Uiso 0.75 1 calc GR . P . .
H69B H 0.581633 0.476715 0.579079 0.147 Uiso 0.75 1 calc GR . P . .
H69C H 0.587169 0.439721 0.577476 0.147 Uiso 0.75 1 calc GR . P . .
C70 C 0.7389(10) 0.4737(5) 0.5475(7) 0.130(7) Uani 0.75 1 d D U P . .
H70A H 0.769984 0.458486 0.564053 0.195 Uiso 0.75 1 calc GR . P . .
H70B H 0.728865 0.492676 0.562212 0.195 Uiso 0.75 1 calc GR . P . .
H70C H 0.775192 0.478364 0.525142 0.195 Uiso 0.75 1 calc GR . P . .
C71 C 0.7091(7) 0.3175(2) 0.3734(3) 0.060(2) Uani 1 1 d . . . . .
C72 C 0.7568(6) 0.29058(17) 0.3534(2) 0.0470(17) Uani 1 1 d . . . . .
C73 C 0.8203(7) 0.29647(19) 0.3261(3) 0.067(3) Uani 1 1 d . . . . .
H73 H 0.835402 0.317252 0.320181 0.080 Uiso 1 1 calc R . . . .
C74 C 0.8630(7) 0.27190(18) 0.3071(3) 0.060(2) Uani 1 1 d . . . . .
H74 H 0.906033 0.276386 0.288254 0.072 Uiso 1 1 calc R . . . .
C75 C 0.8427(5) 0.24081(16) 0.3156(2) 0.0407(15) Uani 1 1 d . . . . .
C76 C 0.7785(6) 0.23490(17) 0.3439(2) 0.055(2) Uani 1 1 d . . . . .
H76 H 0.764374 0.214157 0.350423 0.065 Uiso 1 1 calc R . . . .
C77 C 0.7353(6) 0.25975(19) 0.3626(2) 0.055(2) Uani 1 1 d . . . . .
H77 H 0.691745 0.255566 0.381247 0.066 Uiso 1 1 calc R . . . .
C78 C 0.8950(5) 0.18609(15) 0.30587(18) 0.0351(14) Uani 1 1 d . . . . .
C79 C 0.9247(4) 0.16291(14) 0.27533(19) 0.0318(13) Uani 1 1 d . . . . .
C80 C 0.9151(4) 0.16835(14) 0.23500(17) 0.0287(12) Uani 1 1 d . . . . .
H80 H 0.896036 0.188076 0.225912 0.034 Uiso 1 1 calc R . . . .
C81 C 0.9338(4) 0.14456(14) 0.20812(18) 0.0316(13) Uani 1 1 d . . . . .
C82 C 0.9629(5) 0.11504(15) 0.22210(19) 0.0349(14) Uani 1 1 d . . . . .
H82 H 0.974002 0.098816 0.204342 0.042 Uiso 1 1 calc R . . . .
C83 C 0.9754(5) 0.10979(15) 0.26241(18) 0.0326(13) Uani 1 1 d . . . . .
C84 C 0.9546(4) 0.13328(15) 0.28890(18) 0.0313(13) Uani 1 1 d . . . . .
H84 H 0.960419 0.129440 0.315867 0.038 Uiso 1 1 calc R . . . .
C85 C 0.9171(4) 0.15052(14) 0.16501(19) 0.0323(13) Uani 1 1 d . . . . .
C86 C 0.9382(5) 0.12824(14) 0.09918(18) 0.0343(13) Uani 1 1 d . . . . .
C87 C 1.0098(5) 0.12422(19) 0.0741(2) 0.0424(16) Uani 1 1 d . . . . .
H87 H 1.069228 0.123451 0.084327 0.051 Uiso 1 1 calc R . . . .
C88 C 0.9933(5) 0.12130(19) 0.0336(2) 0.0454(17) Uani 1 1 d . . . . .
H88 H 1.041737 0.118619 0.016865 0.054 Uiso 1 1 calc R . . . .
C89 C 0.9060(5) 0.12238(15) 0.01836(18) 0.0367(14) Uani 1 1 d . . . . .
C90 C 0.8337(6) 0.1257(2) 0.0439(2) 0.059(2) Uani 1 1 d . . . . .
H90 H 0.774233 0.125809 0.033779 0.071 Uiso 1 1 calc R . . . .
C91 C 0.8499(5) 0.1287(2) 0.0842(2) 0.055(2) Uani 1 1 d . . . . .
H91 H 0.801558 0.131140 0.101063 0.066 Uiso 1 1 calc R . . . .
C92 C 0.8886(6) 0.12003(16) -0.0248(2) 0.0466(18) Uani 1 1 d . . . . .
C93 C 1.0084(5) 0.07701(15) 0.2732(2) 0.0388(15) Uani 1 1 d . . . . .
C94 C 1.0715(4) 0.04392(14) 0.32749(19) 0.0329(13) Uani 1 1 d . . . . .
C95 C 1.0964(6) 0.01807(17) 0.3053(2) 0.0468(18) Uani 1 1 d . . . . .
H95 H 1.091456 0.018802 0.277863 0.056 Uiso 1 1 calc R . . . .
C96 C 1.1286(5) -0.00889(18) 0.3241(2) 0.0468(17) Uani 1 1 d . . . . .
H96 H 1.143401 -0.026360 0.308893 0.056 Uiso 1 1 calc R . . . .
C97 C 1.1396(4) -0.01079(15) 0.3646(2) 0.0377(14) Uani 1 1 d . . . . .
C98 C 1.1168(5) 0.01533(16) 0.3870(2) 0.0433(16) Uani 1 1 d . . . . .
H98 H 1.125015 0.014807 0.414350 0.052 Uiso 1 1 calc R . . . .
C99 C 1.0817(5) 0.04235(15) 0.3686(2) 0.0399(15) Uani 1 1 d . . . . .
H99 H 1.064798 0.059545 0.383898 0.048 Uiso 1 1 calc R . . . .
C100 C 1.1783(5) -0.04010(16) 0.3834(2) 0.0422(16) Uani 1 1 d . . . . .
C101 C 0.5645(6) 0.2979(2) 0.4892(2) 0.063(2) Uani 1 1 d D U . . .
H101 H 0.622211 0.295275 0.479080 0.076 Uiso 1 1 calc R . . . .
C102 C 0.4603(7) 0.2915(4) 0.5429(4) 0.106(4) Uani 1 1 d D U . . .
H10D H 0.423487 0.304979 0.526236 0.159 Uiso 1 1 calc GR . . . .
H10E H 0.469409 0.301212 0.568296 0.159 Uiso 1 1 calc GR . . . .
H10F H 0.430153 0.271508 0.545985 0.159 Uiso 1 1 calc GR . . . .
C103 C 0.6167(9) 0.2677(3) 0.5457(4) 0.116(5) Uani 1 1 d D U . . .
H10G H 0.664048 0.262428 0.527933 0.174 Uiso 1 1 calc GR . . . .
H10H H 0.589753 0.248646 0.555411 0.174 Uiso 1 1 calc GR . . . .
H10I H 0.642036 0.279634 0.567502 0.174 Uiso 1 1 calc GR . . . .
C104 C 0.7194(7) 0.3786(3) 0.4712(3) 0.068(3) Uani 1 1 d . . . . .
C105 C 0.7591(8) 0.3777(3) 0.5131(3) 0.077(3) Uani 1 1 d . . . . .
C106 C 0.8232(9) 0.3984(3) 0.5255(3) 0.088(4) Uani 1 1 d . . . . .
H106 H 0.843993 0.413799 0.508335 0.105 Uiso 1 1 calc R . . . .
C107 C 0.8590(11) 0.3967(3) 0.5647(4) 0.103(5) Uani 1 1 d . . . . .
H107 H 0.902237 0.411328 0.573612 0.124 Uiso 1 1 calc R . . . .
C108 C 0.8305(6) 0.3742(2) 0.5888(2) 0.057(2) Uani 1 1 d . . . . .
C109 C 0.7728(7) 0.3511(2) 0.5743(3) 0.068(3) Uani 1 1 d . . . . .
H109 H 0.758832 0.333716 0.589873 0.082 Uiso 1 1 calc R . . . .
C110 C 0.7360(8) 0.3536(2) 0.5369(3) 0.070(3) Uani 1 1 d . . . . .
H110 H 0.694432 0.338508 0.527704 0.084 Uiso 1 1 calc R . . . .
C111 C 0.8967(6) 0.39039(17) 0.6531(2) 0.0488(18) Uani 1 1 d . . . . .
C112 C 0.9230(5) 0.37795(15) 0.6931(2) 0.0374(14) Uani 1 1 d . . . . .
C113 C 0.9174(5) 0.34662(15) 0.7038(2) 0.0394(15) Uani 1 1 d . . . . .
H113 H 0.899915 0.331605 0.685005 0.047 Uiso 1 1 calc R . . . .
C114 C 0.9376(5) 0.33714(15) 0.7425(2) 0.0350(14) Uani 1 1 d . . . . .
C115 C 0.9619(5) 0.35952(15) 0.7707(2) 0.0373(14) Uani 1 1 d . . . . .
H115 H 0.972032 0.353442 0.796834 0.045 Uiso 1 1 calc R . . . .
C116 C 0.9713(5) 0.39121(15) 0.7599(2) 0.0356(14) Uani 1 1 d . . . . .
C117 C 0.9500(5) 0.40028(15) 0.7215(2) 0.0371(14) Uani 1 1 d . . . . .
H117 H 0.953800 0.421492 0.714482 0.045 Uiso 1 1 calc R . . . .
C118 C 0.9223(5) 0.30287(15) 0.7517(2) 0.0413(16) Uani 1 1 d . . . . .
C119 C 0.9364(6) 0.26209(17) 0.8037(2) 0.0480(18) Uani 1 1 d . . . . .
C120 C 0.8725(10) 0.2414(3) 0.7873(5) 0.118(6) Uani 1 1 d . . . . .
H120 H 0.840941 0.246709 0.764012 0.142 Uiso 1 1 calc R . . . .
C121 C 0.8559(10) 0.2129(3) 0.8058(4) 0.112(6) Uani 1 1 d . . . . .
H121 H 0.814212 0.198917 0.794149 0.135 Uiso 1 1 calc R . . . .
C122 C 0.8979(7) 0.20469(18) 0.8398(3) 0.057(2) Uani 1 1 d . . . . .
C123 C 0.9614(9) 0.2246(2) 0.8549(3) 0.084(4) Uani 1 1 d . . . . .
H123 H 0.993173 0.219269 0.878104 0.100 Uiso 1 1 calc R . . . .
C124 C 0.9800(8) 0.2533(2) 0.8361(3) 0.077(3) Uani 1 1 d . . . . .
H124 H 1.024804 0.266508 0.846880 0.093 Uiso 1 1 calc R . . . .
C125 C 0.8733(7) 0.1740(2) 0.8598(3) 0.060(2) Uani 1 1 d . . . . .
C126 C 1.0050(5) 0.41255(16) 0.7925(2) 0.0416(16) Uani 1 1 d . . . . .
C127 C 1.0724(5) 0.46490(16) 0.8076(2) 0.0434(16) Uani 1 1 d . . . . .
C128 C 1.0915(5) 0.49359(17) 0.7903(2) 0.0478(18) Uani 1 1 d . . . . .
H128 H 1.082103 0.496522 0.763252 0.057 Uiso 1 1 calc R . . . .
C129 C 1.1256(5) 0.51831(18) 0.8143(3) 0.0502(19) Uani 1 1 d . . . . .
H129 H 1.138932 0.537735 0.802990 0.060 Uiso 1 1 calc R . . . .
C130 C 1.1392(5) 0.51419(17) 0.8540(3) 0.0469(17) Uani 1 1 d . . . . .
C131 C 1.1205(7) 0.48537(19) 0.8707(3) 0.062(2) Uani 1 1 d . . . . .
H131 H 1.126530 0.482792 0.897880 0.075 Uiso 1 1 calc R . . . .
C132 C 1.0922(7) 0.45976(17) 0.8469(2) 0.056(2) Uani 1 1 d . . . . .
H132 H 1.086976 0.439626 0.857608 0.068 Uiso 1 1 calc R . . . .
C133 C 1.1674(5) 0.54155(19) 0.8802(3) 0.0496(18) Uani 1 1 d . . . . .
O48 O 0.8010(4) 0.44032(14) 0.78821(19) 0.0590(14) Uani 1 1 d . U . . .
N17 N 0.8473(5) 0.48985(14) 0.8046(2) 0.0526(16) Uani 1 1 d D U . . .
C134 C 0.8740(8) 0.5125(3) 0.8335(3) 0.075(3) Uani 1 1 d . U . . .
H13A H 0.934389 0.519767 0.828472 0.112 Uiso 1 1 calc GR . . . .
H13B H 0.873016 0.502945 0.859191 0.112 Uiso 1 1 calc GR . . . .
H13C H 0.832538 0.530020 0.832413 0.112 Uiso 1 1 calc GR . . . .
C135 C 0.8404(9) 0.4993(3) 0.7632(4) 0.093(4) Uani 1 1 d . U . . .
H13D H 0.778539 0.497166 0.753719 0.113 Uiso 1 1 calc GR . . . .
H13E H 0.879034 0.486061 0.747877 0.113 Uiso 1 1 calc GR . . . .
H13F H 0.859235 0.520948 0.760695 0.113 Uiso 1 1 calc GR . . . .
C136 C 0.8247(6) 0.46006(15) 0.8135(3) 0.063(2) Uani 1 1 d D U . . .
H136 H 0.826879 0.453918 0.839843 0.076 Uiso 1 1 calc R . . . .
O49 O 1.2090(7) 0.7242(3) 0.5190(3) 0.117(3) Uani 1 1 d D U . . .
N18 N 1.0994(8) 0.7018(3) 0.5567(4) 0.116(3) Uani 1 1 d D U . . .
C137 C 1.0452(12) 0.7291(3) 0.5670(6) 0.140(4) Uani 1 1 d D U . . .
H13G H 0.983559 0.726036 0.557705 0.211 Uiso 1 1 calc GR . . . .
H13H H 1.069853 0.747643 0.555077 0.211 Uiso 1 1 calc GR . . . .
H13I H 1.046512 0.731543 0.595202 0.211 Uiso 1 1 calc GR . . . .
C138 C 1.0747(12) 0.6706(3) 0.5707(5) 0.125(4) Uani 1 1 d D U . . .
H13J H 1.037195 0.672696 0.593304 0.187 Uiso 1 1 calc GR . . . .
H13K H 1.128809 0.659037 0.577942 0.187 Uiso 1 1 calc GR . . . .
H13L H 1.041623 0.659484 0.550185 0.187 Uiso 1 1 calc GR . . . .
C139 C 1.1771(8) 0.7027(4) 0.5369(4) 0.108(3) Uani 1 1 d D U . . .
H139 H 1.210804 0.684047 0.537261 0.129 Uiso 1 1 calc R . . . .
O50 O 1.1277(6) 0.6992(2) 0.3719(3) 0.0386(19) Uani 0.5 1 d D U P . .
N20 N 1.0610(9) 0.7416(3) 0.3941(4) 0.061(2) Uani 0.5 1 d D U P . .
C140 C 1.1262(13) 0.7505(5) 0.4250(5) 0.079(4) Uani 0.5 1 d D U P . .
H14B H 1.117628 0.772342 0.431680 0.118 Uiso 0.5 1 calc GR . P . .
H14C H 1.186835 0.747499 0.415847 0.118 Uiso 0.5 1 calc GR . P . .
H14D H 1.117397 0.737620 0.447870 0.118 Uiso 0.5 1 calc GR . P . .
C141 C 0.9888(12) 0.7633(4) 0.3828(6) 0.073(4) Uani 0.5 1 d D U P . .
H14E H 0.934747 0.758110 0.396587 0.109 Uiso 0.5 1 calc GR . P . .
H14F H 0.976684 0.761829 0.354831 0.109 Uiso 0.5 1 calc GR . P . .
H14G H 1.007172 0.784534 0.389302 0.109 Uiso 0.5 1 calc GR . P . .
C142 C 1.0695(11) 0.7170(3) 0.3695(5) 0.058(2) Uani 0.5 1 d D U P . .
H142 H 1.025850 0.714433 0.349329 0.069 Uiso 0.5 1 calc R . P . .
O51 O 0.9807(5) 0.52788(16) 0.2982(2) 0.0716(17) Uani 1 1 d D U . . .
N22 N 0.9401(9) 0.5242(3) 0.3634(3) 0.112(2) Uani 1 1 d D U . . .
C146 C 0.8997(12) 0.5408(4) 0.3960(4) 0.134(4) Uani 1 1 d D U . . .
H14H H 0.847460 0.529306 0.404500 0.201 Uiso 1 1 calc GR . . . .
H14I H 0.881319 0.561574 0.387518 0.201 Uiso 1 1 calc GR . . . .
H14J H 0.943441 0.542510 0.417425 0.201 Uiso 1 1 calc GR . . . .
C147 C 0.9614(12) 0.4907(3) 0.3628(5) 0.130(4) Uani 1 1 d D U . . .
H14K H 1.012261 0.486638 0.380516 0.196 Uiso 1 1 calc GR . . . .
H14L H 0.976440 0.484539 0.336577 0.196 Uiso 1 1 calc GR . . . .
H14M H 0.909601 0.478882 0.371104 0.196 Uiso 1 1 calc GR . . . .
C148 C 0.9499(10) 0.5389(3) 0.3287(3) 0.099(2) Uani 1 1 d D U . . .
H148 H 0.931174 0.559889 0.327554 0.119 Uiso 1 1 calc R . . . .
O52 O 0.9750(5) 0.88466(15) 0.6220(2) 0.0182(13) Uani 0.5 1 d D U P . .
N19 N 0.9141(10) 0.8504(3) 0.5793(3) 0.058(2) Uani 0.5 1 d D U P . .
C143 C 0.9262(15) 0.8705(4) 0.5452(5) 0.074(4) Uani 0.5 1 d D U P . .
H14N H 0.974512 0.862347 0.529748 0.110 Uiso 0.5 1 calc GR . P . .
H14O H 0.941215 0.891575 0.553849 0.110 Uiso 0.5 1 calc GR . P . .
H14P H 0.870784 0.871024 0.529517 0.110 Uiso 0.5 1 calc GR . P . .
C144 C 0.8572(13) 0.8227(4) 0.5737(7) 0.078(4) Uani 0.5 1 d D U P . .
H14Q H 0.796524 0.829170 0.566109 0.117 Uiso 0.5 1 calc GR . P . .
H14R H 0.855780 0.810957 0.597887 0.117 Uiso 0.5 1 calc GR . P . .
H14S H 0.881526 0.809684 0.553349 0.117 Uiso 0.5 1 calc GR . P . .
C145 C 0.9378(10) 0.8608(3) 0.6155(3) 0.050(2) Uani 0.5 1 d D U P . .
H145 H 0.923509 0.848180 0.636875 0.060 Uiso 0.5 1 calc R . P . .
O53 O 0.7070(4) 0.56934(13) 0.20349(18) 0.0574(14) Uani 1 1 d D . . . .
N21 N 0.6586(6) 0.53259(17) 0.1584(2) 0.079(3) Uani 1 1 d D . . . .
C149 C 0.6636(11) 0.5552(3) 0.1264(3) 0.117(5) Uani 1 1 d D . . . .
H14T H 0.663477 0.544207 0.101694 0.175 Uiso 1 1 calc GR . . . .
H14U H 0.718600 0.567358 0.129477 0.175 Uiso 1 1 calc GR . . . .
H14V H 0.612036 0.569154 0.127002 0.175 Uiso 1 1 calc GR . . . .
C150 C 0.6301(7) 0.50033(18) 0.1505(4) 0.094(4) Uani 1 1 d D . . . .
H15A H 0.566037 0.499955 0.144153 0.141 Uiso 1 1 calc GR . . . .
H15B H 0.642446 0.487540 0.173440 0.141 Uiso 1 1 calc GR . . . .
H15C H 0.662992 0.492141 0.128672 0.141 Uiso 1 1 calc GR . . . .
C151 C 0.6825(7) 0.5426(3) 0.1947(2) 0.076(3) Uani 1 1 d D . . . .
H151 H 0.680204 0.527885 0.215068 0.091 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 O8 2.192(5) . ?
Cd1 O10 2.280(6) . ?
Cd1 O11 2.331(4) . ?
Cd1 O15 2.226(4) . ?
Cd1 O46 2.343(5) 4_575 ?
Cd1 O47 2.378(5) 4_575 ?
Cd1 C133 2.700(8) 4_575 ?
Cd2 O5 2.454(5) 4_575 ?
Cd2 O6 2.340(5) 4_575 ?
Cd2 O12 2.270(7) . ?
Cd2 O18 2.310(5) 4_576 ?
Cd2 O19 2.479(5) 4_576 ?
Cd2 O36 2.310(5) 1_465 ?
Cd2 O37 2.368(5) 1_465 ?
Cd2 C22 2.736(6) 4_575 ?
Cd2 C56 2.741(7) 4_576 ?
Cd2 C100 2.674(7) 1_465 ?
Cd3 O5 2.310(4) 4_575 ?
Cd3 O9 2.247(5) . ?
Cd3 O11 2.264(4) . ?
Cd3 O13 2.264(8) . ?
Cd3 O14 2.212(4) . ?
Cd3 O19 2.305(4) 4_576 ?
Cd4 O2 2.397(6) 4_575 ?
Cd4 O21 2.205(7) . ?
Cd4 O25 2.206(5) . ?
Cd4 O26 2.332(10) . ?
Cd4 O27 2.265(8) . ?
Cd4 O33 2.354(5) 4_566 ?
Cd5 O22 2.248(6) . ?
Cd5 O23 2.269(10) . ?
Cd5 O24 2.317(13) . ?
Cd5 O25 2.235(5) . ?
Cd5 O28 2.240(6) . ?
Cd5 O39 2.292(7) . ?
Cd6 O25 2.210(4) . ?
Cd6 O29 2.219(5) . ?
Cd6 O33 2.400(5) 4_566 ?
Cd6 O38 2.294(7) . ?
Cd6 O40 2.182(7) . ?
Cd6 O44 2.341(6) 4_565 ?
Cd7 O1 2.257(5) 1_544 ?
Cd7 O2 2.446(6) 1_544 ?
Cd7 O32 2.222(5) . ?
Cd7 O34 2.283(7) . ?
Cd7 O43 2.282(6) 1_554 ?
Cd7 O44 2.403(6) 1_554 ?
Cd7 C1 2.710(8) 1_544 ?
Cd7 C125 2.685(9) 1_554 ?
O1 C1 1.275(12) . ?
O2 C1 1.262(11) . ?
O3 C8 1.224(8) . ?
O4 C15 1.217(9) . ?
O5 C22 1.265(8) . ?
O6 C22 1.247(8) . ?
O7 C23 1.217(9) . ?
O8 C30 1.268(9) . ?
O9 C30 1.258(9) . ?
O11 C31 1.254(11) . ?
O12 C31 1.215(12) . ?
O13 C32 1.234(12) . ?
O14 C35 1.260(8) . ?
O15 C35 1.255(8) . ?
O16 C42 1.218(9) . ?
O17 C49 1.220(9) . ?
O18 C56 1.249(9) . ?
O19 C56 1.265(8) . ?
O20 C57 1.240(9) . ?
O21 C64 1.229(2) . ?
O22 C64 1.229(2) . ?
O26 C65 1.260(12) . ?
O27 C68 1.238(12) . ?
O28 C71 1.233(12) . ?
O29 C71 1.249(12) . ?
O30 C78 1.216(8) . ?
O31 C85 1.232(8) . ?
O32 C92 1.266(11) . ?
O33 C92 1.262(10) . ?
O35 C93 1.210(9) . ?
O36 C100 1.247(9) . ?
O37 C100 1.247(9) . ?
O38 C101 1.240(10) . ?
O39 C104 1.229(13) . ?
O40 C104 1.206(13) . ?
O41 C111 1.217(9) . ?
O42 C118 1.229(9) . ?
O43 C125 1.264(12) . ?
O44 C125 1.218(11) . ?
O45 C126 1.227(9) . ?
O46 C133 1.261(10) . ?
O47 C133 1.255(10) . ?
N1 C5 1.430(8) . ?
N1 C8 1.342(9) . ?
N2 C15 1.356(9) . ?
N2 C16 1.398(8) . ?
N3 C23 1.341(9) . ?
N3 C24 1.434(8) . ?
N4 C32 1.340(2) . ?
N4 C33 1.450(2) . ?
N4 C34 1.451(2) . ?
N5 C39 1.415(8) . ?
N5 C42 1.360(9) . ?
N6 C49 1.339(10) . ?
N6 C50 1.407(9) . ?
N7 C57 1.334(10) . ?
N7 C58 1.433(10) . ?
N8 C65 1.340(2) . ?
N8 C66 1.450(2) . ?
N8 C67 1.450(2) . ?
N9 C68 1.340(2) . ?
N9 C69 1.450(2) . ?
N9 C70 1.450(2) . ?
N10 C75 1.410(8) . ?
N10 C78 1.364(8) . ?
N11 C85 1.349(8) . ?
N11 C86 1.410(8) . ?
N12 C93 1.358(9) . ?
N12 C94 1.410(7) . ?
N13 C101 1.340(2) . ?
N13 C102 1.450(2) . ?
N13 C103 1.450(2) . ?
N14 C108 1.396(11) . ?
N14 C111 1.334(10) . ?
N15 C118 1.348(9) . ?
N15 C119 1.429(9) . ?
N16 C126 1.356(9) . ?
N16 C127 1.414(9) . ?
C1 C2 1.488(10) . ?
C2 C3 1.365(13) . ?
C2 C7 1.387(12) . ?
C3 C4 1.406(11) . ?
C4 C5 1.365(13) . ?
C5 C6 1.378(12) . ?
C6 C7 1.402(10) . ?
C8 C9 1.506(8) . ?
C9 C10 1.392(9) . ?
C9 C14 1.385(8) . ?
C10 C11 1.391(9) . ?
C11 C12 1.403(9) . ?
C11 C23 1.491(9) . ?
C12 C13 1.375(9) . ?
C13 C14 1.389(9) . ?
C13 C15 1.508(8) . ?
C16 C17 1.390(10) . ?
C16 C21 1.383(9) . ?
C17 C18 1.386(10) . ?
C18 C19 1.406(10) . ?
C19 C20 1.375(9) . ?
C19 C22 1.500(9) . ?
C20 C21 1.394(9) . ?
C24 C25 1.386(10) . ?
C24 C29 1.383(10) . ?
C25 C26 1.383(10) . ?
C26 C27 1.388(10) . ?
C27 C28 1.389(10) . ?
C27 C30 1.502(9) . ?
C28 C29 1.384(10) . ?
C35 C36 1.501(8) . ?
C36 C37 1.378(10) . ?
C36 C41 1.392(9) . ?
C37 C38 1.384(10) . ?
C38 C39 1.400(10) . ?
C39 C40 1.379(10) . ?
C40 C41 1.386(9) . ?
C42 C43 1.508(9) . ?
C43 C44 1.390(9) . ?
C43 C48 1.375(10) . ?
C44 C45 1.387(9) . ?
C45 C46 1.402(10) . ?
C45 C49 1.511(9) . ?
C46 C47 1.390(9) . ?
C47 C48 1.398(9) . ?
C47 C57 1.502(10) . ?
C50 C51 1.386(11) . ?
C50 C55 1.371(13) . ?
C51 C52 1.388(10) . ?
C52 C53 1.378(11) . ?
C53 C54 1.394(11) . ?
C53 C56 1.498(9) . ?
C54 C55 1.383(12) . ?
C58 C59 1.342(12) . ?
C58 C63 1.381(12) . ?
C59 C60 1.389(16) . ?
C60 C61 1.353(19) . ?
C61 C62 1.368(16) . ?
C61 C64 1.499(13) . ?
C62 C63 1.369(12) . ?
C71 C72 1.508(10) . ?
C72 C73 1.356(12) . ?
C72 C77 1.379(11) . ?
C73 C74 1.384(11) . ?
C74 C75 1.380(10) . ?
C75 C76 1.387(10) . ?
C76 C77 1.390(10) . ?
C78 C79 1.499(8) . ?
C79 C80 1.389(9) . ?
C79 C84 1.401(8) . ?
C80 C81 1.390(8) . ?
C81 C82 1.398(9) . ?
C81 C85 1.496(9) . ?
C82 C83 1.391(9) . ?
C83 C84 1.379(9) . ?
C83 C93 1.510(8) . ?
C86 C87 1.382(10) . ?
C86 C91 1.380(11) . ?
C87 C88 1.392(10) . ?
C88 C89 1.370(11) . ?
C89 C90 1.396(11) . ?
C89 C92 1.480(9) . ?
C90 C91 1.386(11) . ?
C94 C95 1.383(10) . ?
C94 C99 1.400(10) . ?
C95 C96 1.383(10) . ?
C96 C97 1.381(10) . ?
C97 C98 1.387(10) . ?
C97 C100 1.498(9) . ?
C98 C99 1.394(9) . ?
C104 C105 1.519(13) . ?
C105 C106 1.345(16) . ?
C105 C110 1.348(15) . ?
C106 C107 1.419(15) . ?
C107 C108 1.330(14) . ?
C108 C109 1.378(13) . ?
C109 C110 1.369(13) . ?
C111 C112 1.497(10) . ?
C112 C113 1.377(9) . ?
C112 C117 1.397(9) . ?
C113 C114 1.396(10) . ?
C114 C115 1.384(9) . ?
C114 C118 1.501(9) . ?
C115 C116 1.397(9) . ?
C116 C117 1.386(10) . ?
C116 C126 1.499(9) . ?
C119 C120 1.388(15) . ?
C119 C124 1.308(12) . ?
C120 C121 1.385(13) . ?
C121 C122 1.337(15) . ?
C122 C123 1.348(14) . ?
C122 C125 1.515(12) . ?
C123 C124 1.403(12) . ?
C127 C128 1.381(11) . ?
C127 C132 1.371(11) . ?
C128 C129 1.409(10) . ?
C129 C130 1.366(12) . ?
C130 C131 1.375(12) . ?
C130 C133 1.508(11) . ?
C131 C132 1.406(10) . ?
O48 C136 1.239(10) . ?
N17 C134 1.417(12) . ?
N17 C135 1.460(14) . ?
N17 C136 1.339(2) . ?
O49 C139 1.199(13) . ?
N18 C137 1.451(2) . ?
N18 C138 1.450(2) . ?
N18 C139 1.340(2) . ?
O50 C142 1.142(14) . ?
N20 C140 1.449(2) . ?
N20 C141 1.449(2) . ?
N20 C142 1.340(2) . ?
O51 C148 1.232(12) . ?
N22 C146 1.450(2) . ?
N22 C147 1.450(2) . ?
N22 C148 1.339(2) . ?
O52 C145 1.164(13) . ?
N19 C143 1.449(2) . ?
N19 C144 1.450(2) . ?
N19 C145 1.339(2) . ?
O53 C151 1.221(10) . ?
N21 C149 1.450(2) . ?
N21 C150 1.450(2) . ?
N21 C151 1.338(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
O8 Cd1 O10 90.0(3) . . ?
O8 Cd1 O11 93.8(2) . . ?
O8 Cd1 O15 108.4(2) . . ?
O8 Cd1 O46 101.9(2) . 4_575 ?
O8 Cd1 O47 157.0(2) . 4_575 ?
O8 Cd1 C133 129.6(3) . 4_575 ?
O10 Cd1 O11 175.5(2) . . ?
O10 Cd1 O46 94.2(2) . 4_575 ?
O10 Cd1 O47 90.1(2) . 4_575 ?
O10 Cd1 C133 95.7(2) . 4_575 ?
O11 Cd1 O46 87.36(19) . 4_575 ?
O11 Cd1 O47 87.43(18) . 4_575 ?
O11 Cd1 C133 83.78(19) . 4_575 ?
O15 Cd1 O10 85.4(2) . . ?
O15 Cd1 O11 91.16(18) . . ?
O15 Cd1 O46 149.7(2) . 4_575 ?
O15 Cd1 O47 94.5(2) . 4_575 ?
O15 Cd1 C133 121.9(2) . 4_575 ?
O46 Cd1 O47 55.2(2) 4_575 4_575 ?
O46 Cd1 C133 27.8(2) 4_575 4_575 ?
O47 Cd1 C133 27.7(2) 4_575 4_575 ?
O5 Cd2 O19 76.90(15) 4_575 4_576 ?
O5 Cd2 C22 27.53(18) 4_575 4_575 ?
O5 Cd2 C56 88.82(18) 4_575 4_576 ?
O5 Cd2 C100 144.6(2) 4_575 1_465 ?
O6 Cd2 O5 54.55(16) 4_575 4_575 ?
O6 Cd2 O19 113.85(17) 4_575 4_576 ?
O6 Cd2 O37 130.3(2) 4_575 1_465 ?
O6 Cd2 C22 27.02(18) 4_575 4_575 ?
O6 Cd2 C56 103.5(2) 4_575 4_576 ?
O6 Cd2 C100 110.4(2) 4_575 1_465 ?
O12 Cd2 O5 84.0(2) . 4_575 ?
O12 Cd2 O6 126.6(2) . 4_575 ?
O12 Cd2 O18 132.5(2) . 4_576 ?
O12 Cd2 O19 82.2(2) . 4_576 ?
O12 Cd2 O36 85.3(2) . 1_465 ?
O12 Cd2 O37 85.3(2) . 1_465 ?
O12 Cd2 C22 106.4(2) . 4_575 ?
O12 Cd2 C56 108.2(2) . 4_576 ?
O12 Cd2 C100 83.2(2) . 1_465 ?
O18 Cd2 O5 101.74(19) 4_576 4_575 ?
O18 Cd2 O6 91.7(2) 4_576 4_575 ?
O18 Cd2 O19 54.40(17) 4_576 4_576 ?
O18 Cd2 O37 89.29(19) 4_576 1_465 ?
O18 Cd2 C22 97.2(2) 4_576 4_575 ?
O18 Cd2 C56 26.9(2) 4_576 4_576 ?
O18 Cd2 C100 111.2(2) 4_576 1_465 ?
O19 Cd2 C22 95.72(16) 4_576 4_575 ?
O19 Cd2 C56 27.48(19) 4_576 4_576 ?
O19 Cd2 C100 133.3(2) 4_576 1_465 ?
O36 Cd2 O5 118.30(19) 1_465 4_575 ?
O36 Cd2 O6 86.94(19) 1_465 4_575 ?
O36 Cd2 O18 128.5(2) 1_465 4_576 ?
O36 Cd2 O19 159.21(17) 1_465 4_576 ?
O36 Cd2 O37 55.5(2) 1_465 1_465 ?
O36 Cd2 C22 103.76(19) 1_465 4_575 ?
O36 Cd2 C56 151.3(2) 1_465 4_576 ?
O36 Cd2 C100 27.8(2) 1_465 1_465 ?
O37 Cd2 O5 168.1(2) 1_465 4_575 ?
O37 Cd2 O19 106.74(18) 1_465 4_576 ?
O37 Cd2 C22 156.0(2) 1_465 4_575 ?
O37 Cd2 C56 99.42(19) 1_465 4_576 ?
O37 Cd2 C100 27.8(2) 1_465 1_465 ?
C22 Cd2 C56 96.66(19) 4_575 4_576 ?
C100 Cd2 C22 131.0(2) 1_465 4_575 ?
C100 Cd2 C56 126.5(2) 1_465 4_576 ?
O9 Cd3 O5 175.6(2) . 4_575 ?
O9 Cd3 O11 94.90(18) . . ?
O9 Cd3 O13 89.3(3) . . ?
O9 Cd3 O19 94.01(18) . 4_576 ?
O11 Cd3 O5 88.39(17) . 4_575 ?
O11 Cd3 O13 171.2(3) . . ?
O11 Cd3 O19 84.34(16) . 4_576 ?
O13 Cd3 O5 87.1(3) . 4_575 ?
O13 Cd3 O19 87.6(3) . 4_576 ?
O14 Cd3 O5 90.79(18) . 4_575 ?
O14 Cd3 O9 91.80(19) . . ?
O14 Cd3 O11 96.54(18) . . ?
O14 Cd3 O13 91.1(3) . . ?
O14 Cd3 O19 174.02(18) . 4_576 ?
O19 Cd3 O5 83.32(17) 4_576 4_575 ?
O21 Cd4 O2 98.3(3) . 4_575 ?
O21 Cd4 O25 101.5(3) . . ?
O21 Cd4 O26 96.0(3) . . ?
O21 Cd4 O27 92.9(3) . . ?
O21 Cd4 O33 175.7(3) . 4_566 ?
O25 Cd4 O2 80.33(19) . 4_575 ?
O25 Cd4 O26 150.0(3) . . ?
O25 Cd4 O27 122.8(3) . . ?
O25 Cd4 O33 76.74(16) . 4_566 ?
O26 Cd4 O2 73.1(3) . 4_575 ?
O26 Cd4 O33 87.2(3) . 4_566 ?
O27 Cd4 O2 151.7(3) . 4_575 ?
O27 Cd4 O26 79.9(3) . . ?
O27 Cd4 O33 84.8(2) . 4_566 ?
O33 Cd4 O2 85.28(19) 4_566 4_575 ?
O22 Cd5 O23 86.5(3) . . ?
O22 Cd5 O24 82.6(6) . . ?
O22 Cd5 O39 89.5(3) . . ?
O23 Cd5 O24 90.1(5) . . ?
O23 Cd5 O39 84.2(5) . . ?
O25 Cd5 O22 91.4(2) . . ?
O25 Cd5 O23 177.8(3) . . ?
O25 Cd5 O24 88.8(3) . . ?
O25 Cd5 O28 93.2(2) . . ?
O25 Cd5 O39 96.5(3) . . ?
O28 Cd5 O22 168.1(3) . . ?
O28 Cd5 O23 88.7(4) . . ?
O28 Cd5 O24 86.4(6) . . ?
O28 Cd5 O39 100.9(3) . . ?
O39 Cd5 O24 170.6(5) . . ?
O25 Cd6 O29 105.8(2) . . ?
O25 Cd6 O33 75.70(17) . 4_566 ?
O25 Cd6 O38 160.5(2) . . ?
O25 Cd6 O44 93.4(2) . 4_565 ?
O29 Cd6 O33 178.1(2) . 4_566 ?
O29 Cd6 O38 93.7(3) . . ?
O29 Cd6 O44 101.6(2) . 4_565 ?
O38 Cd6 O33 84.8(2) . 4_566 ?
O38 Cd6 O44 83.7(3) . 4_565 ?
O40 Cd6 O25 92.3(3) . . ?
O40 Cd6 O29 90.9(3) . . ?
O40 Cd6 O33 87.9(2) . 4_566 ?
O40 Cd6 O38 86.1(3) . . ?
O40 Cd6 O44 164.2(3) . 4_565 ?
O44 Cd6 O33 79.3(2) 4_565 4_566 ?
O1 Cd7 O2 55.6(2) 1_544 1_544 ?
O1 Cd7 O34 96.8(3) 1_544 . ?
O1 Cd7 O43 107.2(3) 1_544 1_554 ?
O1 Cd7 O44 151.7(3) 1_544 1_554 ?
O1 Cd7 C1 27.9(3) 1_544 1_544 ?
O1 Cd7 C125 132.9(3) 1_544 1_554 ?
O2 Cd7 C1 27.7(3) 1_544 1_544 ?
O2 Cd7 C125 105.8(2) 1_544 1_554 ?
O32 Cd7 O1 106.2(3) . 1_544 ?
O32 Cd7 O2 106.1(2) . 1_544 ?
O32 Cd7 O34 81.8(3) . . ?
O32 Cd7 O43 144.9(3) . 1_554 ?
O32 Cd7 O44 97.4(2) . 1_554 ?
O32 Cd7 C1 107.8(3) . 1_544 ?
O32 Cd7 C125 120.9(3) . 1_554 ?
O34 Cd7 O2 152.3(3) . 1_544 ?
O34 Cd7 O44 102.0(3) . 1_554 ?
O34 Cd7 C1 124.6(3) . 1_544 ?
O34 Cd7 C125 91.6(3) . 1_554 ?
O43 Cd7 O2 101.5(3) 1_554 1_544 ?
O43 Cd7 O34 83.8(3) 1_554 . ?
O43 Cd7 O44 54.9(2) 1_554 1_554 ?
O43 Cd7 C1 106.7(3) 1_554 1_544 ?
O43 Cd7 C125 28.0(3) 1_554 1_554 ?
O44 Cd7 O2 103.1(2) 1_554 1_544 ?
O44 Cd7 C1 128.9(3) 1_554 1_544 ?
O44 Cd7 C125 27.0(2) 1_554 1_554 ?
C125 Cd7 C1 123.0(3) 1_554 1_544 ?
C1 O1 Cd7 96.2(5) . 1_566 ?
Cd4 O2 Cd7 105.99(19) 4_676 1_566 ?
C1 O2 Cd4 133.7(5) . 4_676 ?
C1 O2 Cd7 87.9(5) . 1_566 ?
Cd3 O5 Cd2 97.85(16) 4_676 4_676 ?
C22 O5 Cd2 88.7(4) . 4_676 ?
C22 O5 Cd3 147.3(5) . 4_676 ?
C22 O6 Cd2 94.5(4) . 4_676 ?
C30 O8 Cd1 128.2(5) . . ?
C30 O9 Cd3 138.6(5) . . ?
Cd3 O11 Cd1 105.71(17) . . ?
C31 O11 Cd1 124.0(6) . . ?
C31 O11 Cd3 130.2(6) . . ?
C31 O12 Cd2 135.0(7) . . ?
C32 O13 Cd3 117.0(8) . . ?
C35 O14 Cd3 132.2(4) . . ?
C35 O15 Cd1 138.1(4) . . ?
C56 O18 Cd2 96.1(4) . 4_675 ?
Cd3 O19 Cd2 97.27(15) 4_675 4_675 ?
C56 O19 Cd2 87.9(4) . 4_675 ?
C56 O19 Cd3 129.5(4) . 4_675 ?
C64 O21 Cd4 125.8(6) . . ?
C64 O22 Cd5 143.4(7) . . ?
Cd4 O25 Cd5 109.8(2) . . ?
Cd4 O25 Cd6 107.1(2) . . ?
Cd6 O25 Cd5 104.35(19) . . ?
C65 O26 Cd4 126.4(9) . . ?
C68 O27 Cd4 135.4(8) . . ?
C71 O28 Cd5 144.3(7) . . ?
C71 O29 Cd6 124.8(6) . . ?
C92 O32 Cd7 108.9(5) . . ?
Cd4 O33 Cd6 96.72(18) 4_665 4_665 ?
C92 O33 Cd4 131.1(4) . 4_665 ?
C92 O33 Cd6 131.9(4) . 4_665 ?
C100 O36 Cd2 92.6(4) . 1_645 ?
C100 O37 Cd2 89.9(4) . 1_645 ?
C101 O38 Cd6 118.5(6) . . ?
C104 O39 Cd5 124.1(8) . . ?
C104 O40 Cd6 147.4(8) . . ?
C125 O43 Cd7 94.0(6) . 1_556 ?
Cd6 O44 Cd7 111.4(2) 4_666 1_556 ?
C125 O44 Cd6 143.6(7) . 4_666 ?
C125 O44 Cd7 89.5(6) . 1_556 ?
C133 O46 Cd1 92.0(5) . 4_676 ?
C133 O47 Cd1 90.6(5) . 4_676 ?
C8 N1 C5 124.4(6) . . ?
C15 N2 C16 127.8(6) . . ?
C23 N3 C24 124.3(6) . . ?
C32 N4 C33 111.8(11) . . ?
C32 N4 C34 117.9(11) . . ?
C33 N4 C34 130.1(10) . . ?
C42 N5 C39 127.7(6) . . ?
C49 N6 C50 127.2(7) . . ?
C57 N7 C58 123.1(7) . . ?
C65 N8 C66 119.4(17) . . ?
C65 N8 C67 119.6(19) . . ?
C67 N8 C66 119(2) . . ?
C68 N9 C69 122.3(12) . . ?
C68 N9 C70 119.5(13) . . ?
C70 N9 C69 118.2(14) . . ?
C78 N10 C75 125.3(6) . . ?
C85 N11 C86 125.3(5) . . ?
C93 N12 C94 126.3(6) . . ?
C101 N13 C102 120.9(10) . . ?
C101 N13 C103 119.4(10) . . ?
C102 N13 C103 119.7(10) . . ?
C111 N14 C108 128.1(7) . . ?
C118 N15 C119 125.5(6) . . ?
C126 N16 C127 126.4(6) . . ?
O1 C1 Cd7 55.9(4) . 1_566 ?
O1 C1 C2 118.7(8) . . ?
O2 C1 Cd7 64.4(4) . 1_566 ?
O2 C1 O1 120.3(7) . . ?
O2 C1 C2 121.0(9) . . ?
C2 C1 Cd7 174.6(7) . 1_566 ?
C3 C2 C1 119.6(8) . . ?
C3 C2 C7 119.3(7) . . ?
C7 C2 C1 121.1(8) . . ?
C2 C3 C4 120.7(9) . . ?
C5 C4 C3 119.1(9) . . ?
C4 C5 N1 118.8(7) . . ?
C4 C5 C6 121.6(7) . . ?
C6 C5 N1 119.6(8) . . ?
C5 C6 C7 118.5(8) . . ?
C2 C7 C6 120.6(8) . . ?
O3 C8 N1 124.0(6) . . ?
O3 C8 C9 120.3(6) . . ?
N1 C8 C9 115.7(6) . . ?
C10 C9 C8 123.1(5) . . ?
C14 C9 C8 117.0(6) . . ?
C14 C9 C10 119.8(6) . . ?
C11 C10 C9 120.8(5) . . ?
C10 C11 C12 118.5(6) . . ?
C10 C11 C23 124.6(6) . . ?
C12 C11 C23 116.9(5) . . ?
C13 C12 C11 120.6(6) . . ?
C12 C13 C14 120.5(6) . . ?
C12 C13 C15 121.8(6) . . ?
C14 C13 C15 117.8(6) . . ?
C9 C14 C13 119.8(6) . . ?
O4 C15 N2 124.5(6) . . ?
O4 C15 C13 120.5(6) . . ?
N2 C15 C13 114.9(6) . . ?
C17 C16 N2 117.0(6) . . ?
C21 C16 N2 123.8(6) . . ?
C21 C16 C17 119.2(6) . . ?
C18 C17 C16 121.0(7) . . ?
C17 C18 C19 119.6(7) . . ?
C18 C19 C22 119.5(6) . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 C22 121.4(6) . . ?
C19 C20 C21 121.1(6) . . ?
C16 C21 C20 120.0(6) . . ?
O5 C22 Cd2 63.7(3) . 4_676 ?
O5 C22 C19 118.6(6) . . ?
O6 C22 Cd2 58.5(3) . 4_676 ?
O6 C22 O5 122.2(6) . . ?
O6 C22 C19 119.1(6) . . ?
C19 C22 Cd2 176.8(4) . 4_676 ?
O7 C23 N3 122.8(7) . . ?
O7 C23 C11 120.0(6) . . ?
N3 C23 C11 117.2(6) . . ?
C25 C24 N3 118.1(6) . . ?
C29 C24 N3 122.2(6) . . ?
C29 C24 C25 119.8(6) . . ?
C26 C25 C24 120.9(7) . . ?
C25 C26 C27 119.9(7) . . ?
C26 C27 C28 118.6(6) . . ?
C26 C27 C30 120.1(7) . . ?
C28 C27 C30 121.3(6) . . ?
C29 C28 C27 121.7(7) . . ?
C24 C29 C28 119.0(6) . . ?
O8 C30 C27 117.4(6) . . ?
O9 C30 O8 125.6(6) . . ?
O9 C30 C27 117.0(6) . . ?
O12 C31 O11 129.3(10) . . ?
O13 C32 N4 128.3(13) . . ?
O14 C35 C36 116.4(6) . . ?
O15 C35 O14 126.8(6) . . ?
O15 C35 C36 116.8(6) . . ?
C37 C36 C35 120.8(6) . . ?
C37 C36 C41 119.3(6) . . ?
C41 C36 C35 119.9(6) . . ?
C36 C37 C38 120.8(7) . . ?
C37 C38 C39 119.7(7) . . ?
C38 C39 N5 123.4(6) . . ?
C40 C39 N5 117.0(6) . . ?
C40 C39 C38 119.6(6) . . ?
C39 C40 C41 120.2(6) . . ?
C40 C41 C36 120.5(6) . . ?
O16 C42 N5 125.2(6) . . ?
O16 C42 C43 121.3(6) . . ?
N5 C42 C43 113.5(6) . . ?
C44 C43 C42 117.5(6) . . ?
C48 C43 C42 121.9(6) . . ?
C48 C43 C44 120.5(6) . . ?
C45 C44 C43 118.9(6) . . ?
C44 C45 C46 121.2(6) . . ?
C44 C45 C49 118.6(6) . . ?
C46 C45 C49 120.2(6) . . ?
C47 C46 C45 118.9(6) . . ?
C46 C47 C48 119.5(6) . . ?
C46 C47 C57 123.6(6) . . ?
C48 C47 C57 116.8(6) . . ?
C43 C48 C47 120.7(6) . . ?
O17 C49 N6 124.5(6) . . ?
O17 C49 C45 121.0(6) . . ?
N6 C49 C45 114.5(6) . . ?
C51 C50 N6 120.5(8) . . ?
C55 C50 N6 119.2(7) . . ?
C55 C50 C51 120.2(7) . . ?
C50 C51 C52 118.9(7) . . ?
C53 C52 C51 121.3(7) . . ?
C52 C53 C54 119.2(7) . . ?
C52 C53 C56 121.0(6) . . ?
C54 C53 C56 119.8(7) . . ?
C55 C54 C53 119.5(8) . . ?
C50 C55 C54 120.9(8) . . ?
O18 C56 Cd2 56.9(3) . 4_675 ?
O18 C56 O19 121.5(6) . . ?
O18 C56 C53 119.1(6) . . ?
O19 C56 Cd2 64.7(3) . 4_675 ?
O19 C56 C53 119.3(6) . . ?
C53 C56 Cd2 175.9(5) . 4_675 ?
O20 C57 N7 121.9(8) . . ?
O20 C57 C47 119.9(7) . . ?
N7 C57 C47 118.2(7) . . ?
C59 C58 N7 119.8(8) . . ?
C59 C58 C63 120.2(8) . . ?
C63 C58 N7 119.8(7) . . ?
C58 C59 C60 119.9(11) . . ?
C61 C60 C59 120.6(10) . . ?
C60 C61 C62 118.4(10) . . ?
C60 C61 C64 121.1(11) . . ?
C62 C61 C64 120.3(13) . . ?
C61 C62 C63 121.5(11) . . ?
C62 C63 C58 118.6(8) . . ?
O21 C64 C61 118.5(8) . . ?
O22 C64 O21 122.3(9) . . ?
O22 C64 C61 119.1(9) . . ?
O26 C65 N8 129.7(15) . . ?
O27 C68 N9 122.7(11) . . ?
O28 C71 O29 125.1(8) . . ?
O28 C71 C72 117.4(9) . . ?
O29 C71 C72 117.5(8) . . ?
C73 C72 C71 120.4(8) . . ?
C73 C72 C77 119.6(7) . . ?
C77 C72 C71 120.0(8) . . ?
C72 C73 C74 120.7(8) . . ?
C75 C74 C73 120.9(8) . . ?
C74 C75 N10 118.9(7) . . ?
C74 C75 C76 118.1(7) . . ?
C76 C75 N10 122.9(6) . . ?
C75 C76 C77 120.5(7) . . ?
C72 C77 C76 120.1(7) . . ?
O30 C78 N10 123.5(6) . . ?
O30 C78 C79 120.1(6) . . ?
N10 C78 C79 116.4(5) . . ?
C80 C79 C78 123.2(6) . . ?
C80 C79 C84 119.5(6) . . ?
C84 C79 C78 116.9(6) . . ?
C79 C80 C81 120.6(5) . . ?
C80 C81 C82 119.2(6) . . ?
C80 C81 C85 119.2(5) . . ?
C82 C81 C85 121.4(5) . . ?
C83 C82 C81 120.4(6) . . ?
C82 C83 C93 114.7(6) . . ?
C84 C83 C82 119.9(6) . . ?
C84 C83 C93 125.4(6) . . ?
C83 C84 C79 120.3(6) . . ?
O31 C85 N11 122.9(6) . . ?
O31 C85 C81 121.0(6) . . ?
N11 C85 C81 116.0(5) . . ?
C87 C86 N11 119.4(6) . . ?
C91 C86 N11 120.4(6) . . ?
C91 C86 C87 120.1(6) . . ?
C86 C87 C88 120.2(7) . . ?
C89 C88 C87 120.3(7) . . ?
C88 C89 C90 119.3(6) . . ?
C88 C89 C92 120.3(7) . . ?
C90 C89 C92 120.4(7) . . ?
C91 C90 C89 120.5(8) . . ?
C86 C91 C90 119.6(7) . . ?
O32 C92 C89 117.1(7) . . ?
O33 C92 O32 123.0(7) . . ?
O33 C92 C89 119.9(8) . . ?
O35 C93 N12 123.6(6) . . ?
O35 C93 C83 119.5(6) . . ?
N12 C93 C83 116.9(6) . . ?
C95 C94 N12 124.1(6) . . ?
C95 C94 C99 118.9(6) . . ?
C99 C94 N12 117.1(6) . . ?
C94 C95 C96 119.5(7) . . ?
C97 C96 C95 122.4(7) . . ?
C96 C97 C98 118.4(6) . . ?
C96 C97 C100 120.2(7) . . ?
C98 C97 C100 121.4(6) . . ?
C97 C98 C99 120.0(7) . . ?
C98 C99 C94 120.8(7) . . ?
O36 C100 Cd2 59.7(4) . 1_645 ?
O36 C100 O37 121.7(6) . . ?
O36 C100 C97 118.9(7) . . ?
O37 C100 Cd2 62.3(4) . 1_645 ?
O37 C100 C97 119.3(7) . . ?
C97 C100 Cd2 174.4(5) . 1_645 ?
O38 C101 N13 121.9(9) . . ?
O39 C104 C105 119.6(10) . . ?
O40 C104 O39 122.8(10) . . ?
O40 C104 C105 117.5(10) . . ?
C106 C105 C104 121.5(10) . . ?
C106 C105 C110 119.5(10) . . ?
C110 C105 C104 118.7(9) . . ?
C105 C106 C107 119.8(11) . . ?
C108 C107 C106 119.8(11) . . ?
C107 C108 N14 123.7(9) . . ?
C107 C108 C109 119.4(9) . . ?
C109 C108 N14 115.9(8) . . ?
C110 C109 C108 119.9(10) . . ?
C105 C110 C109 120.9(10) . . ?
O41 C111 N14 123.1(7) . . ?
O41 C111 C112 120.7(7) . . ?
N14 C111 C112 116.1(6) . . ?
C113 C112 C111 124.1(6) . . ?
C113 C112 C117 119.2(6) . . ?
C117 C112 C111 116.6(6) . . ?
C112 C113 C114 120.7(6) . . ?
C113 C114 C118 116.3(6) . . ?
C115 C114 C113 119.8(6) . . ?
C115 C114 C118 123.6(6) . . ?
C114 C115 C116 120.1(6) . . ?
C115 C116 C126 114.7(6) . . ?
C117 C116 C115 119.3(6) . . ?
C117 C116 C126 125.9(6) . . ?
C116 C117 C112 120.8(6) . . ?
O42 C118 N15 123.3(6) . . ?
O42 C118 C114 120.0(6) . . ?
N15 C118 C114 116.8(6) . . ?
C120 C119 N15 122.5(8) . . ?
C124 C119 N15 119.6(8) . . ?
C124 C119 C120 117.9(8) . . ?
C121 C120 C119 119.5(11) . . ?
C122 C121 C120 122.2(11) . . ?
C121 C122 C123 117.7(8) . . ?
C121 C122 C125 119.8(9) . . ?
C123 C122 C125 122.5(8) . . ?
C122 C123 C124 120.6(9) . . ?
C119 C124 C123 122.0(9) . . ?
O43 C125 Cd7 58.0(5) . 1_556 ?
O43 C125 C122 118.7(8) . . ?
O44 C125 Cd7 63.5(5) . 1_556 ?
O44 C125 O43 121.1(9) . . ?
O44 C125 C122 120.2(9) . . ?
C122 C125 Cd7 170.4(7) . 1_556 ?
O45 C126 N16 123.8(6) . . ?
O45 C126 C116 119.2(6) . . ?
N16 C126 C116 117.0(6) . . ?
C128 C127 N16 115.6(7) . . ?
C132 C127 N16 123.4(7) . . ?
C132 C127 C128 120.9(7) . . ?
C127 C128 C129 118.6(8) . . ?
C130 C129 C128 121.0(8) . . ?
C129 C130 C131 119.5(7) . . ?
C129 C130 C133 120.7(7) . . ?
C131 C130 C133 119.6(8) . . ?
C130 C131 C132 120.4(8) . . ?
C127 C132 C131 119.0(7) . . ?
O46 C133 Cd1 60.1(4) . 4_676 ?
O46 C133 C130 120.0(8) . . ?
O47 C133 Cd1 61.7(4) . 4_676 ?
O47 C133 O46 120.7(7) . . ?
O47 C133 C130 119.2(8) . . ?
C130 C133 Cd1 165.0(5) . 4_676 ?
C134 N17 C135 119.3(8) . . ?
C136 N17 C134 123.0(8) . . ?
C136 N17 C135 117.6(8) . . ?
O48 C136 N17 123.0(9) . . ?
C138 N18 C137 119.9(13) . . ?
C139 N18 C137 125.4(14) . . ?
C139 N18 C138 114.5(12) . . ?
O49 C139 N18 128.8(15) . . ?
C141 N20 C140 119.3(15) . . ?
C142 N20 C140 125.5(15) . . ?
C142 N20 C141 114.0(13) . . ?
O50 C142 N20 123.4(15) . . ?
C147 N22 C146 125.1(12) . . ?
C148 N22 C146 120.0(12) . . ?
C148 N22 C147 114.4(12) . . ?
O51 C148 N22 127.7(13) . . ?
C143 N19 C144 116.9(15) . . ?
C145 N19 C143 120.2(14) . . ?
C145 N19 C144 121.3(14) . . ?
O52 C145 N19 124.5(13) . . ?
C150 N21 C149 120.2(10) . . ?
C151 N21 C149 117.4(9) . . ?
C151 N21 C150 122.3(9) . . ?
O53 C151 N21 125.8(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.043 -0.653 0.987 7104.0 1584.1 ?


_olex2_date_sample_data_collection 2021-03-22
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.774
_oxdiff_exptl_absorpt_empirical_full_min 0.720
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_xstr1347_auto
_database_code_depnum_ccdc_archive 'CCDC 2243760'
loop_
_audit_author_name
_audit_author_address
'Faiza Habib'
;University college London
United Kingdom
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_xstr1347_auto       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O4 Check
RESPONSE: O4 is bonded to Cd5 which has refined across two positions. O4 has elongated ellipsoid trying to cover two positions of the disorder component.
;
_vrf_PLAT420_xstr1347_auto       
;
PROBLEM: D-H Bond Without Acceptor  O51      --H51      .     Please Check
RESPONSE: O-H is the hrdroxyl group of the isopropanol guest molecule and acceptor molecule present in different asymmetric unit.
;
# Added during the CSD deposition process: Monday 20 February 2023 12:11 PM
# end Validation Reply Form

_audit_creation_date             2022-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
'catena- [tetrakis(μ6-4,4?4??-[1,3,5-benzenetriyltris(carbonylimino)]-trisbenzoateo)-bis(μ3-oxo)-penta(dimethlyformamide)-triaqua-hepta cadmium isopropanol'
_chemical_formula_moiety         
'0.33(C271.41 H216 Cd14 N34 O92), 2.17(C3 H8 O), 2.5(C3 H7 N O), 0.67(C3 H6 N O)'
_chemical_formula_sum            'C106.46 H110.99 Cd4.67 N14.50 O36'
_chemical_formula_weight         2694.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         C136H50N9O50Cd7
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.52210(10)
_cell_length_b                   42.7754(2)
_cell_length_c                   33.9548(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.4290(10)
_cell_angle_gamma                90
_cell_volume                     21054.6(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    92410
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3380
_cell_measurement_theta_min      3.7930
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.371
_exptl_absorpt_coefficient_mu    6.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8179
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            166683
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.536
_diffrn_reflns_theta_min         3.541
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -17.90   0.30    0.36    --  -42.62 -57.00   0.00  137
  2  ω   -112.00 -46.90   0.30    0.36    --  -42.62 -38.00 -30.00  217
  3  ω    -66.00  31.20   0.30    0.36    --  -42.62  38.00 -90.00  324
  4  ω    -64.00  28.10   0.30    0.36    --  -42.62  38.00 150.00  307
  5  ω     48.00  89.10   0.30    0.36    --   42.62-125.00-180.00  137
  6  ω     33.00  85.20   0.30    0.36    --   42.62-125.00   0.00  174
  7  ω     34.00  65.80   0.30    1.46    --  106.06 -30.00  30.00  106
  8  ω     78.00 103.80   0.30    1.46    --  106.06  61.00   0.00   86
  9  ω    113.00 164.00   0.30    1.46    --  106.06 125.00-180.00  170
 10  ω     84.00 109.80   0.30    1.46    --  106.06  45.00   0.00   86
 11  ω     81.00 106.80   0.30    1.46    --  106.06  45.00  30.00   86
 12  ω    110.80 177.70   0.30    1.46    --  106.06  77.00 150.00  223
 13  ω    117.00 177.00   0.30    1.46    --  106.06  61.00 -30.00  200
 14  ω     86.00 123.80   0.30    1.46    --  106.06 -30.00  30.00  126
 15  ω    132.00 158.10   0.30    1.46    --  106.06  61.00  30.00   87
 16  ω     97.00 175.00   0.30    1.46    --  106.06 125.00-120.00  260
 17  ω     78.00 108.00   0.30    1.46    --  106.06  61.00  30.00  100
 18  ω     85.00 126.10   0.30    1.46    --  106.06  45.00 -30.00  137
 19  ω     35.00 115.10   0.30    1.46    --  106.06 -45.00-180.00  267
 20  ω     64.00 103.00   0.30    1.46    --  106.06 -94.00 -90.00  130
 21  ω     85.00 110.80   0.30    1.46    --  106.06  61.00 -30.00   86
 22  ω     33.00  77.10   0.30    1.46    --  106.06-125.00  30.00  147
 23  ω     35.00 107.00   0.30    1.46    --  106.06 -94.00-180.00  240
 24  ω     65.00 166.10   0.30    1.46    --  106.06  15.00  90.00  337
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0179017000
_diffrn_orient_matrix_UB_12      -0.0257441000
_diffrn_orient_matrix_UB_13      -0.0303472000
_diffrn_orient_matrix_UB_21      0.0979272000
_diffrn_orient_matrix_UB_22      -0.0047082000
_diffrn_orient_matrix_UB_23      0.0190822000
_diffrn_orient_matrix_UB_31      -0.0372087000
_diffrn_orient_matrix_UB_32      -0.0247332000
_diffrn_orient_matrix_UB_33      0.0279500000
_diffrn_oxdiff_digest_frames     
;
01ece87772522c83f1401e692601c9fe0f000304a39
;
_diffrn_oxdiff_digest_hkl        
;
01142e2733dbdfc727b8b2c3b862b5d86cd676
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                37416
_reflns_number_total             41791
_reflns_odcompleteness_completeness 99.96
_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 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.695
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2227
_refine_ls_number_reflns         41791
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1134P)²+28.2186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C161-C162
 1.5 with sigma of 0.02
 C165-C166
 1.5 with sigma of 0.02
 C164-C165
 1.5 with sigma of 0.02
 N1-C1 = N21-C147 = N21-C146 = N20B-C158 = N20B-C159 = N18-C140 = N18-C141 =
 N19-C143 = N19-C144 = N22-C137 = N22-C138 = N13A-C98A = N13A-C99A = N12-C102 =
 N12-C103 = N17-C135 = N17-C136
 1.45 with sigma of 0.002
 N22-C139 = N12-C101 = N19-C145 = N18-C142 = N20B-C160
 1.34 with sigma of 0.002
 O46-C134 = O35-C97 = O32-C101 = O47-C139 = O57-C145 = O48-C142 = O50-C148 =
 O1-C3 = O5-C6
 1.23 with sigma of 0.002
 C169-C167 = C168-C167 = C166-C165 = C165-C164 = C163-C162 = C162-C161 = C157-
 C155 = C157-C156 = C153-C152 = C154-C153 = C151-C150 = C150-C149
 1.54 with sigma of 0.002
 O56-C167 = O55-C165 = O54-C162 = O52-C153 = O51-C150 = O49-C157
 1.23 with sigma of 0.002
 C166-C164
 2.5 with sigma of 0.002
 O49-C157 = O52-C153 = O54-C162 = O55-C165 = O56-C167 = O51-C150
 1.34 with sigma of 0.002
 O51-C150 = O56-C167 = O55-C165 = O54-C162 = O52-C153 = O49-C157
 1.34 with sigma of 0.002
 C97-H97
 0.98 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C97) \\sim Ueq, Uanis(N13A) \\sim Ueq, Uanis(C99A) \\sim Ueq, Uanis(C98A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C138) \\sim Ueq, Uanis(N22) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C139)
\\sim Ueq, Uanis(O47) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C159) \\sim Ueq, Uanis(N20B) \\sim Ueq, Uanis(C158) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(O53) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C162) \\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C163) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(O52) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C154)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C150) \\sim Ueq, Uanis(C151) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(O51)
\\sim Ueq, Uanis(C157) \\sim Ueq, Uanis(O49) \\sim Ueq, Uanis(C155) \\sim Ueq,
Uanis(C156) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N13A) = Uanis(C97) = Uanis(C99A) = Uanis(C98A)
Uanis(C166) = Uanis(C165) = Uanis(C164) = Uanis(O55)
Uanis(C154) = Uanis(C153) = Uanis(C152) = Uanis(O52)
Uanis(N2) = Uanis(C6) = Uanis(C5) = Uanis(C4)
Uanis(C3) = Uanis(N1) = Uanis(C1) = Uanis(C2)
Uanis(C167) = Uanis(C169) = Uanis(C168) = Uanis(O56)
Uanis(C100) = Uanis(O34)
Uanis(O33) = Uanis(C100) = Uanis(O34)
4. Others
 Fixed Sof: Cd5(0.85) O49(0.5) H49(0.5) C155(0.5) H15A(0.5) H15B(0.5)
 H15C(0.5) C157(0.5) H157(0.5) C156(0.5) H15D(0.5) H15E(0.5) H15F(0.5)
 O56(0.75) H56A(0.75) C169(0.75) H16B(0.75) H16C(0.75) H16D(0.75) C167(0.75)
 H167(0.75) C168(0.75) H16E(0.75) H16F(0.75) H16G(0.75) O55(0.5) H55(0.5)
 C165(0.5) H165(0.5) C164(0.5) H16H(0.5) H16I(0.5) H16J(0.5) C166(0.5)
 H16K(0.5) H16L(0.5) H16M(0.5) O52(0.5) H52(0.5) C154(0.5) H15G(0.5) H15H(0.5)
 H15I(0.5) C153(0.5) H153(0.5) C152(0.5) H15J(0.5) H15K(0.5) H15L(0.5) O51(0.5)
 H51(0.5) O50(0.75) N21(0.75) C149(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C150(0.5)
 H150(0.5) C147(0.75) H14D(0.75) H14E(0.75) H14F(0.75) C146(0.75) H14G(0.75)
 H14H(0.75) H14I(0.75) C148(0.75) H148(0.75) C151(0.5) H15M(0.5) H15N(0.5)
 H15O(0.5) O54(0.5) H54A(0.5) C162(0.5) H162(0.5) C161(0.5) H16N(0.5) H16O(0.5)
 H16P(0.5) C163(0.5) H16Q(0.5) H16R(0.5) H16S(0.5) Cd5B(0.15)
5.a Ternary CH refined with riding coordinates:
 C157(H157), C167(H167), C165(H165), C153(H153), C150(H150), C162(H162)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N9(H9), N14(H14), N3(H3), N4(H4), N10(H10), N15(H15), N8(H8),
 N11(H11), N7(H7), N16(H16), N6(H6), C109(H109), C117(H117), C100(H100),
 C3(H3A), C76(H76), C87(H87), C39(H39), C16(H16A), C40(H40), C27(H27), C84(H84),
  C94(H94), C53(H53), C18(H18), C34(H34), C107(H107), C42(H42), C134(H134),
 C23(H23), C43(H43), C78(H78), C115(H115), C13(H13), C86(H86), C20(H20),
 C92(H92), C123(H123), C131(H131), C121(H121), C10(H10G), C46(H46), C6(H6A),
 C113(H113), C72(H72), C73(H73), C24(H24), C80(H80), C31(H31), C12(H12),
 C57(H57), C9(H9A), C95(H95), C106(H106), C101(H101), C54(H54), C110(H110),
 C56(H56), C61(H61), C32(H32), C62(H62), C129(H129), C64(H64), C65(H65),
 C120(H120), C124(H124), C35(H35), C69(H69), C128(H128), C70(H70), C132(H132),
 C83(H83), C48(H48), C26(H26), C91(H91), C50(H50), C148(H148), C145(H145),
 C139(H139), C142(H142)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C136(H13A,H13B,H13C), C103(H10A,H10B,H10C), C99A(H99A,H99B,
 H99C), C1(H1A,H1B,H1C), C98A(H98A,H98B,H98C), C102(H10D,H10E,H10F), C2(H2A,H2B,
 H2C), C135(H13D,H13E,H13F), C4(H4A,H4B,H4C), C155(H15A,H15B,H15C), C156(H15D,
 H15E,H15F), C169(H16B,H16C,H16D), C168(H16E,H16F,H16G), C164(H16H,H16I,H16J),
 C166(H16K,H16L,H16M), C154(H15G,H15H,H15I), C152(H15J,H15K,H15L), C149(H14A,
 H14B,H14C), C147(H14D,H14E,H14F), C146(H14G,H14H,H14I), C151(H15M,H15N,H15O),
 C144(H14J,H14K,H14L), C143(H14M,H14N,H14O), C161(H16N,H16O,H16P), C163(H16Q,
 H16R,H16S), C138(H13G,H13H,H13I), C137(H13J,H13K,H13L), C158(H15P,H15Q,H15R),
 C159(H15S,H15T,H15U), C140(H14P,H14Q,H14R), C141(H14S,H14T,H14U)
5.d Idealised tetrahedral OH refined as rotating group:
 O49(H49), O56(H56A), O55(H55), O52(H52), O51(H51), O54(H54A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cd6 Cd 0.09206(2) 0.84148(2) 1.41568(2) 0.02961(7) Uani 1 1 d . . . . .
Cd4 Cd 0.04564(2) -0.07919(2) 0.41593(2) 0.02456(7) Uani 1 1 d . . . . .
Cd5 Cd 0.25307(2) 0.89148(2) 1.37685(2) 0.03028(8) Uani 0.85 1 d . . P A 1
Cd2 Cd -0.05270(2) 0.36163(2) 0.45309(2) 0.02762(7) Uani 1 1 d . . . . .
Cd7 Cd 0.33384(2) 0.63325(2) 0.88909(2) 0.03474(8) Uani 1 1 d . . . . .
Cd3 Cd -0.24828(2) 0.40288(2) 0.41076(2) 0.03408(8) Uani 1 1 d . . . . .
Cd1 Cd 0.16098(2) 0.40339(2) 0.43617(2) 0.03206(7) Uani 1 1 d . . . . .
O18 O 0.6550(3) 1.04163(8) 0.92467(11) 0.0580(10) Uani 1 1 d . . . . .
O19 O 0.6741(3) 1.07187(7) 0.87338(10) 0.0480(8) Uani 1 1 d . . . . .
O12 O 0.4907(2) 0.62453(6) 0.94752(8) 0.0329(6) Uani 1 1 d . . . . .
O22 O 0.2192(2) 0.87049(8) 0.44476(9) 0.0471(8) Uani 1 1 d . . . . .
O14 O 0.4542(2) 0.67530(8) 0.88557(10) 0.0485(8) Uani 1 1 d . . . . .
O16 O 0.4120(2) 0.79144(6) 0.71798(9) 0.0401(7) Uani 1 1 d . . . . .
O2 O 0.1870(2) 0.80687(7) 1.39243(10) 0.0458(7) Uani 1 1 d . . . . .
O13 O 0.1939(4) 0.65824(15) 0.8913(2) 0.109(2) Uani 1 1 d . . . . .
O32 O 0.3156(3) 0.40455(10) 0.44334(12) 0.0621(10) Uani 1 1 d D . . . .
O15 O 0.3623(4) 0.66160(9) 0.83535(12) 0.0685(12) Uani 1 1 d . . . . .
O3 O 0.2823(4) 0.84066(8) 1.36564(14) 0.0714(13) Uani 1 1 d . . . . .
O17 O 0.5590(4) 0.90347(7) 0.82206(10) 0.0635(12) Uani 1 1 d . . . . .
O28 O 0.1957(3) 0.14224(7) 0.88255(10) 0.0476(8) Uani 1 1 d . . . . .
O20 O 0.3931(2) 0.92565(6) 0.64819(8) 0.0362(6) Uani 1 1 d . . . . .
O5 O 0.3961(3) 0.89804(11) 1.40580(16) 0.0765(13) Uani 1 1 d D . . . .
O24 O 0.2620(2) 0.58706(7) 0.87829(12) 0.0500(8) Uani 1 1 d . . . . .
O42 O 0.2472(3) 0.10943(7) 0.34072(9) 0.0561(10) Uani 1 1 d . . . . .
O36 O 0.1698(3) 0.35523(7) 0.41256(11) 0.0485(8) Uani 1 1 d . . . . .
O26 O 0.3796(3) 0.30623(7) 0.86066(12) 0.0576(10) Uani 1 1 d . . . . .
O38 O 0.3290(3) 0.24280(7) 0.28406(10) 0.0482(8) Uani 1 1 d . . . . .
O33 O 0.0021(3) 0.40411(10) 0.42217(15) 0.0713(8) Uani 1 1 d . . . . .
O30 O 0.0391(2) 0.36933(8) 0.50816(9) 0.0457(7) Uani 1 1 d . . . . .
O35 O -0.1218(3) 0.32227(8) 0.48481(11) 0.0524(8) Uani 1 1 d D . . . .
O1 O 0.0786(3) 0.81128(9) 1.46952(11) 0.0611(10) Uani 1 1 d D . . . .
O37 O 0.0450(3) 0.32818(7) 0.42962(11) 0.0479(8) Uani 1 1 d . . . . .
O34 O -0.1209(3) 0.42615(10) 0.39164(15) 0.0713(8) Uani 1 1 d . . . . .
O39 O 0.37764(19) 0.17193(6) 0.16292(8) 0.0303(5) Uani 1 1 d . . . . .
O46 O -0.0292(2) -0.05379(8) 0.46330(10) 0.0513(8) Uani 1 1 d D . . . .
O41 O 0.1824(2) 0.11185(8) -0.03145(9) 0.0438(7) Uani 1 1 d . . . . .
O40 O 0.3338(2) 0.10562(6) -0.02557(8) 0.0364(6) Uani 1 1 d . . . . .
O6 O 0.4223(2) 0.67395(6) 1.33661(8) 0.0363(6) Uani 1 1 d . . . . .
O45 O 0.0985(2) -0.11645(6) 0.37671(8) 0.0320(6) Uani 1 1 d . . . . .
O44 O 0.1050(2) -0.03706(7) 0.39017(10) 0.0446(7) Uani 1 1 d . . . . .
O21 O 0.1665(2) 0.91674(7) 0.46240(8) 0.0367(6) Uani 1 1 d . . . . .
O4 O 0.3029(6) 0.89619(15) 1.31425(18) 0.110(2) Uani 1 1 d . . . . .
O23 O 0.4121(2) 0.58401(6) 0.87551(8) 0.0341(6) Uani 1 1 d . . . . .
O7 O 0.5250(3) 0.55449(7) 1.24184(9) 0.0602(11) Uani 1 1 d . . . . .
O25 O 0.39874(19) 0.42192(6) 0.85126(8) 0.0288(5) Uani 1 1 d . . . . .
O8 O 0.6817(3) 0.43041(7) 1.35840(10) 0.0548(9) Uani 1 1 d . . . . .
O9 O 0.6983(3) 0.45479(7) 1.41494(10) 0.0537(9) Uani 1 1 d . . . . .
O27 O 0.3428(3) 0.14597(7) 0.90033(10) 0.0497(8) Uani 1 1 d . . . . .
O10 O 0.3981(2) 0.67502(6) 1.15184(8) 0.0331(6) Uani 1 1 d . . . . .
O29 O 0.2164(4) 0.33184(8) 0.69278(11) 0.0780(15) Uani 1 1 d . . . . .
O11 O 0.3435(2) 0.63761(8) 0.95330(9) 0.0451(7) Uani 1 1 d . . . . .
O31 O 0.1503(3) 0.40438(8) 0.50065(9) 0.0518(9) Uani 1 1 d . . . . .
O43 O 0.2360(3) -0.05617(8) 0.37026(14) 0.0583(10) Uani 1 1 d . . . . .
N5 N 0.4729(2) 0.63067(7) 1.13530(9) 0.0268(6) Uani 1 1 d . . . . .
H5 H 0.504202 0.614524 1.145002 0.032 Uiso 1 1 calc R . . . .
N2 N 0.5144(6) 0.8778(2) 1.4448(3) 0.1162(17) Uani 1 1 d . . . . .
N9 N 0.2797(3) 0.44680(8) 0.81897(12) 0.0409(9) Uani 1 1 d . . . . .
H9 H 0.231964 0.444446 0.802001 0.049 Uiso 1 1 calc R . . . .
N14 N 0.2236(2) 0.22420(7) 0.32551(10) 0.0314(7) Uani 1 1 d . . . . .
H14 H 0.195487 0.206914 0.332108 0.038 Uiso 1 1 calc R . . . .
N3 N 0.4267(3) 0.71388(7) 1.29252(10) 0.0320(7) Uani 1 1 d . . . . .
H3 H 0.447913 0.719218 1.269727 0.038 Uiso 1 1 calc R . . . .
N4 N 0.5490(2) 0.56822(7) 1.30627(9) 0.0297(6) Uani 1 1 d . . . . .
H4 H 0.546616 0.584102 1.322652 0.036 Uiso 1 1 calc R . . . .
N10 N 0.2607(3) 0.28193(7) 0.82652(11) 0.0378(8) Uani 1 1 d . . . . .
H10 H 0.215803 0.285223 0.808445 0.045 Uiso 1 1 calc R . . . .
N17 N -0.0147(3) -0.03876(9) 0.52798(12) 0.0543(11) Uani 1 1 d D . . . .
N15 N 0.2307(3) 0.07831(7) 0.28744(10) 0.0354(7) Uani 1 1 d . . . . .
H15 H 0.229350 0.077374 0.261520 0.043 Uiso 1 1 calc R . . . .
N13A N -0.1189(5) 0.2925(2) 0.5392(2) 0.1041(13) Uani 1 1 d D U . B 1
N8 N 0.4002(3) 0.87740(7) 0.62019(10) 0.0345(7) Uani 1 1 d . . . . .
H8 H 0.422819 0.858500 0.624152 0.041 Uiso 1 1 calc R . . . .
N11 N 0.2001(3) 0.38390(8) 0.68640(10) 0.0355(7) Uani 1 1 d . . . . .
H11 H 0.203342 0.401948 0.698850 0.043 Uiso 1 1 calc R . . . .
N7 N 0.5494(2) 0.94605(7) 0.78274(10) 0.0322(7) Uani 1 1 d . . . . .
H7 H 0.535045 0.952383 0.758486 0.039 Uiso 1 1 calc R . . . .
N16 N 0.2500(3) 0.14140(9) 0.15226(10) 0.0382(8) Uani 1 1 d . . . . .
H16 H 0.202851 0.133332 0.163853 0.046 Uiso 1 1 calc R . . . .
N12 N 0.4394(4) 0.40689(16) 0.40580(19) 0.0854(18) Uani 1 1 d D . . . .
N6 N 0.4892(2) 0.79626(7) 0.77776(10) 0.0327(7) Uani 1 1 d . . . . .
H6 H 0.524026 0.808942 0.792630 0.039 Uiso 1 1 calc R . . . .
N1 N 0.1436(5) 0.79060(17) 1.52502(18) 0.0920(12) Uani 1 1 d D . . . .
C109 C 0.1304(3) 0.24891(9) 0.37162(13) 0.0376(9) Uani 1 1 d . . . . .
H109 H 0.098420 0.229661 0.373645 0.045 Uiso 1 1 calc R . . . .
C82 C 0.2657(3) 0.25183(9) 0.84290(12) 0.0369(9) Uani 1 1 d . . . . .
C5 C 0.5741(7) 0.9049(2) 1.4402(4) 0.1162(17) Uani 1 1 d . . . . .
H5A H 0.597787 0.904633 1.413795 0.174 Uiso 1 1 calc GR . . . .
H5B H 0.625828 0.904064 1.460093 0.174 Uiso 1 1 calc GR . . . .
H5C H 0.538667 0.924069 1.443665 0.174 Uiso 1 1 calc GR . . . .
C36 C 0.4217(3) 0.63150(9) 0.96810(11) 0.0335(8) Uani 1 1 d . . . . .
C117 C 0.2701(3) 0.16266(8) 0.29808(11) 0.0293(7) Uani 1 1 d . . . . .
H117 H 0.265865 0.163603 0.325864 0.035 Uiso 1 1 calc R . . . .
C100 C -0.0404(4) 0.42303(15) 0.3993(2) 0.0713(8) Uani 1 1 d . . . . .
H100 H -0.002136 0.437045 0.385955 0.086 Uiso 1 1 calc R . . . .
C37 C 0.4207(4) 0.67989(10) 0.85110(14) 0.0442(10) Uani 1 1 d . . . . .
C3 C 0.1481(4) 0.8022(2) 1.4887(2) 0.0920(12) Uani 1 1 d D . . . .
H3A H 0.206224 0.803473 1.477321 0.110 Uiso 1 1 calc R . . . .
C125 C 0.2571(3) 0.11247(9) -0.01089(12) 0.0370(9) Uani 1 1 d . . . . .
C76 C 0.2694(3) 0.39060(8) 0.76863(11) 0.0297(8) Uani 1 1 d . . . . .
H76 H 0.259021 0.409508 0.754371 0.036 Uiso 1 1 calc R . . . .
C7 C 0.2516(4) 0.81369(10) 1.37153(14) 0.0449(11) Uani 1 1 d . . . . .
C133 C 0.1763(3) -0.03536(10) 0.37201(14) 0.0429(10) Uani 1 1 d . . . . .
C87 C 0.3452(3) 0.24007(9) 0.86269(13) 0.0403(10) Uani 1 1 d . . . . .
H87 H 0.398540 0.252797 0.866581 0.048 Uiso 1 1 calc R . . . .
C38 C 0.4445(3) 0.70921(10) 0.82998(13) 0.0398(9) Uani 1 1 d . . . . .
C39 C 0.5103(4) 0.72941(10) 0.84539(14) 0.0454(11) Uani 1 1 d . . . . .
H39 H 0.545355 0.724081 0.868942 0.054 Uiso 1 1 calc R . . . .
C16 C 0.4507(3) 0.66739(8) 1.23208(11) 0.0263(7) Uani 1 1 d . . . . .
H16A H 0.435425 0.687998 1.223546 0.032 Uiso 1 1 calc R . . . .
C17 C 0.4625(3) 0.64370(8) 1.20421(10) 0.0263(7) Uani 1 1 d . . . . .
C136 C -0.1053(4) -0.04978(16) 0.5372(2) 0.0757(19) Uani 1 1 d D . . . .
H13A H -0.140049 -0.055968 0.512800 0.114 Uiso 1 1 calc GR . . . .
H13B H -0.138368 -0.033022 0.550062 0.114 Uiso 1 1 calc GR . . . .
H13C H -0.098813 -0.067815 0.554949 0.114 Uiso 1 1 calc GR . . . .
C40 C 0.5259(4) 0.75751(10) 0.82685(14) 0.0435(10) Uani 1 1 d . . . . .
H40 H 0.572460 0.771182 0.837549 0.052 Uiso 1 1 calc R . . . .
C79 C 0.2964(3) 0.33536(8) 0.81107(12) 0.0302(8) Uani 1 1 d . . . . .
C27 C 0.5989(3) 0.53835(9) 1.36313(12) 0.0351(8) Uani 1 1 d . . . . .
H27 H 0.591835 0.556717 1.378392 0.042 Uiso 1 1 calc R . . . .
C84 C 0.1888(3) 0.20266(10) 0.85201(15) 0.0444(11) Uani 1 1 d . . . . .
H84 H 0.135313 0.189968 0.848248 0.053 Uiso 1 1 calc R . . . .
C11 C 0.3853(3) 0.73781(9) 1.31446(12) 0.0339(8) Uani 1 1 d . . . . .
C94 C 0.0893(3) 0.36341(12) 0.58837(13) 0.0442(11) Uani 1 1 d . . . . .
H94 H 0.048030 0.348365 0.576666 0.053 Uiso 1 1 calc R . . . .
C41 C 0.4744(3) 0.76599(9) 0.79286(12) 0.0343(8) Uani 1 1 d . . . . .
C53 C 0.5889(4) 0.96443(10) 0.85087(15) 0.0511(12) Uani 1 1 d . . . . .
H53 H 0.576460 0.944428 0.861511 0.061 Uiso 1 1 calc R . . . .
C103 C 0.4830(9) 0.3970(4) 0.3705(3) 0.153(6) Uani 1 1 d D . . . .
H10A H 0.500102 0.415486 0.355496 0.229 Uiso 1 1 calc GR . . . .
H10B H 0.439974 0.384111 0.354289 0.229 Uiso 1 1 calc GR . . . .
H10C H 0.538515 0.384869 0.378036 0.229 Uiso 1 1 calc GR . . . .
C18 C 0.4847(3) 0.61388(8) 1.21733(10) 0.0267(7) Uani 1 1 d . . . . .
H18 H 0.490812 0.597549 1.198700 0.032 Uiso 1 1 calc R . . . .
C34 C 0.5158(3) 0.62054(9) 1.03057(11) 0.0315(8) Uani 1 1 d . . . . .
H34 H 0.562895 0.612292 1.015326 0.038 Uiso 1 1 calc R . . . .
C99A C -0.2183(5) 0.2905(2) 0.5398(3) 0.1041(13) Uani 1 1 d D U . B 1
H99A H -0.235436 0.270216 0.550614 0.156 Uiso 1 1 calc GR . . B 1
H99B H -0.245884 0.292620 0.512865 0.156 Uiso 1 1 calc GR . . B 1
H99C H -0.241008 0.307294 0.556294 0.156 Uiso 1 1 calc GR . . B 1
C1 C 0.0581(5) 0.7891(2) 1.5449(2) 0.0920(12) Uani 1 1 d D . . . .
H1A H 0.009797 0.800447 1.529475 0.138 Uiso 1 1 calc GR . . . .
H1B H 0.067119 0.798587 1.571153 0.138 Uiso 1 1 calc GR . . . .
H1C H 0.039637 0.767189 1.547664 0.138 Uiso 1 1 calc GR . . . .
C107 C 0.2506(4) 0.27924(10) 0.34479(15) 0.0461(11) Uani 1 1 d . . . . .
H107 H 0.300547 0.281020 0.328093 0.055 Uiso 1 1 calc R . . . .
C98A C -0.0649(7) 0.2791(2) 0.5723(3) 0.1041(13) Uani 1 1 d D U . B 1
H98A H -0.038973 0.295871 0.589151 0.156 Uiso 1 1 calc GR . . B 1
H98B H -0.014692 0.266514 0.562456 0.156 Uiso 1 1 calc GR . . B 1
H98C H -0.104512 0.265765 0.587545 0.156 Uiso 1 1 calc GR . . B 1
C42 C 0.4113(4) 0.74483(12) 0.77613(16) 0.0577(15) Uani 1 1 d . . . . .
H42 H 0.378005 0.749688 0.751974 0.069 Uiso 1 1 calc R . . . .
C134 C 0.0155(3) -0.04212(10) 0.49152(12) 0.0488(11) Uani 1 1 d D . . . .
H134 H 0.075985 -0.034929 0.487232 0.059 Uiso 1 1 calc R . . . .
C111 C 0.2815(3) 0.22165(8) 0.29574(11) 0.0305(8) Uani 1 1 d . . . . .
C23 C 0.5868(4) 0.51208(9) 1.30060(13) 0.0414(10) Uani 1 1 d . . . . .
H23 H 0.572470 0.512189 1.272934 0.050 Uiso 1 1 calc R . . . .
C43 C 0.3968(4) 0.71643(12) 0.79480(16) 0.0580(14) Uani 1 1 d . . . . .
H43 H 0.353756 0.701902 0.783214 0.070 Uiso 1 1 calc R . . . .
C78 C 0.2675(3) 0.33440(8) 0.77152(12) 0.0332(8) Uani 1 1 d . . . . .
H78 H 0.257120 0.314794 0.758882 0.040 Uiso 1 1 calc R . . . .
C115 C 0.2722(3) 0.13231(8) 0.23862(11) 0.0286(7) Uani 1 1 d . . . . .
H115 H 0.265700 0.112874 0.225208 0.034 Uiso 1 1 calc R . . . .
C13 C 0.2799(3) 0.75650(10) 1.36071(14) 0.0414(9) Uani 1 1 d . . . . .
H13 H 0.235387 0.752105 1.379357 0.050 Uiso 1 1 calc R . . . .
C19 C 0.4984(3) 0.60744(8) 1.25755(11) 0.0276(7) Uani 1 1 d . . . . .
C86 C 0.3454(3) 0.20942(10) 0.87672(13) 0.0386(9) Uani 1 1 d . . . . .
H86 H 0.399706 0.201284 0.889951 0.046 Uiso 1 1 calc R . . . .
C119 C 0.2546(3) 0.13538(10) 0.11134(12) 0.0385(9) Uani 1 1 d . . . . .
C90 C 0.1726(3) 0.38417(10) 0.64555(11) 0.0355(8) Uani 1 1 d . . . . .
C20 C 0.4853(3) 0.63073(8) 1.28498(11) 0.0276(7) Uani 1 1 d . . . . .
H20 H 0.492530 0.626290 1.312404 0.033 Uiso 1 1 calc R . . . .
C92 C 0.1839(4) 0.40876(11) 0.58211(13) 0.0444(10) Uani 1 1 d . . . . .
H92 H 0.208214 0.424892 0.566559 0.053 Uiso 1 1 calc R . . . .
C123 C 0.1751(4) 0.12780(14) 0.04840(14) 0.0517(12) Uani 1 1 d . . . . .
H123 H 0.119378 0.127689 0.032260 0.062 Uiso 1 1 calc R . . . .
C96 C 0.1026(3) 0.38679(11) 0.52059(12) 0.0400(9) Uani 1 1 d . . . . .
C44 C 0.4550(3) 0.80764(8) 0.74269(11) 0.0299(8) Uani 1 1 d . . . . .
C102 C 0.4857(6) 0.4293(2) 0.4323(3) 0.082(4) Uani 0.70(2) 1 d D . . . .
H10D H 0.538520 0.419199 0.446400 0.122 Uiso 1 1 calc GR . . . .
H10E H 0.442558 0.436748 0.451305 0.122 Uiso 1 1 calc GR . . . .
H10F H 0.507235 0.446986 0.417007 0.122 Uiso 1 1 calc GR . . . .
C127 C 0.2154(3) 0.05031(9) 0.30879(13) 0.0361(9) Uani 1 1 d . . . . .
C55 C 0.6361(3) 1.01859(10) 0.86066(14) 0.0412(10) Uani 1 1 d . . . . .
C2 C 0.2269(7) 0.7810(2) 1.5471(2) 0.0920(12) Uani 1 1 d . . . . .
H2A H 0.221469 0.758966 1.554713 0.138 Uiso 1 1 calc GR . . . .
H2B H 0.235951 0.793881 1.570843 0.138 Uiso 1 1 calc GR . . . .
H2C H 0.279693 0.783484 1.530719 0.138 Uiso 1 1 calc GR . . . .
C131 C 0.1443(4) 0.02122(10) 0.35918(14) 0.0436(10) Uani 1 1 d . . . . .
H131 H 0.102162 0.020475 0.379494 0.052 Uiso 1 1 calc R . . . .
C33 C 0.4368(3) 0.63281(8) 1.01195(11) 0.0293(7) Uani 1 1 d . . . . .
C45 C 0.4690(3) 0.84191(8) 0.73551(11) 0.0292(7) Uani 1 1 d . . . . .
C29 C 0.4414(3) 0.65149(8) 1.16141(11) 0.0278(7) Uani 1 1 d . . . . .
C135 C 0.0436(5) -0.02523(14) 0.55974(16) 0.0724(18) Uani 1 1 d D . . . .
H13D H 0.013910 -0.006481 0.569682 0.109 Uiso 1 1 calc GR . . . .
H13E H 0.103402 -0.019576 0.549846 0.109 Uiso 1 1 calc GR . . . .
H13F H 0.052860 -0.040489 0.581137 0.109 Uiso 1 1 calc GR . . . .
C21 C 0.5247(3) 0.57398(8) 1.26800(11) 0.0332(8) Uani 1 1 d . . . . .
C121 C 0.3387(3) 0.12092(10) 0.05548(12) 0.0383(9) Uani 1 1 d . . . . .
H121 H 0.395260 0.116072 0.044174 0.046 Uiso 1 1 calc R . . . .
C8 C 0.2995(3) 0.78688(10) 1.35207(13) 0.0404(9) Uani 1 1 d . . . . .
C10 C 0.4080(5) 0.76838(11) 1.30669(19) 0.0637(17) Uani 1 1 d . . . . .
H10G H 0.453455 0.772744 1.288457 0.076 Uiso 1 1 calc R . . . .
C46 C 0.4977(3) 0.86303(8) 0.76466(11) 0.0282(7) Uani 1 1 d . . . . .
H46 H 0.512547 0.855822 0.790735 0.034 Uiso 1 1 calc R . . . .
C6 C 0.4317(7) 0.8766(2) 1.4256(3) 0.1162(17) Uani 1 1 d D . . . .
H6A H 0.397536 0.857756 1.427254 0.139 Uiso 1 1 calc R . . . .
C113 C 0.2958(3) 0.18842(8) 0.23689(11) 0.0274(7) Uani 1 1 d . . . . .
H113 H 0.308963 0.206858 0.222664 0.033 Uiso 1 1 calc R . . . .
C72 C 0.2238(3) 0.49359(11) 0.8482(2) 0.0604(16) Uani 1 1 d . . . . .
H72 H 0.164807 0.484086 0.848778 0.073 Uiso 1 1 calc R . . . .
C15 C 0.4614(3) 0.66073(8) 1.27206(10) 0.0253(7) Uani 1 1 d . . . . .
C73 C 0.2368(3) 0.52425(11) 0.8609(2) 0.0561(14) Uani 1 1 d . . . . .
H73 H 0.186135 0.535892 0.869587 0.067 Uiso 1 1 calc R . . . .
C74 C 0.3311(3) 0.42138(8) 0.82812(11) 0.0260(7) Uani 1 1 d . . . . .
C51 C 0.5396(3) 0.91526(9) 0.78997(12) 0.0352(9) Uani 1 1 d . . . . .
C75 C 0.3006(3) 0.39152(8) 0.80805(11) 0.0272(7) Uani 1 1 d . . . . .
C28 C 0.6751(3) 0.45454(9) 1.37898(13) 0.0402(9) Uani 1 1 d . . . . .
C77 C 0.2533(3) 0.36200(9) 0.75001(11) 0.0317(8) Uani 1 1 d . . . . .
C14 C 0.4365(3) 0.68343(8) 1.30360(11) 0.0283(7) Uani 1 1 d . . . . .
C24 C 0.6170(4) 0.48474(10) 1.31970(14) 0.0452(11) Uani 1 1 d . . . . .
H24 H 0.622162 0.466115 1.304767 0.054 Uiso 1 1 calc R . . . .
C22 C 0.5780(3) 0.53915(8) 1.32272(11) 0.0292(7) Uani 1 1 d . . . . .
C80 C 0.3124(3) 0.36395(8) 0.82970(11) 0.0288(7) Uani 1 1 d . . . . .
H80 H 0.331325 0.364708 0.856954 0.035 Uiso 1 1 calc R . . . .
C30 C 0.4597(3) 0.63271(8) 1.09390(11) 0.0267(7) Uani 1 1 d . . . . .
C81 C 0.3168(3) 0.30644(9) 0.83527(12) 0.0362(9) Uani 1 1 d . . . . .
C31 C 0.3804(3) 0.64539(12) 1.07530(12) 0.0406(10) Uani 1 1 d . . . . .
H31 H 0.333919 0.654113 1.090502 0.049 Uiso 1 1 calc R . . . .
C25 C 0.6394(3) 0.48410(9) 1.35969(12) 0.0352(8) Uani 1 1 d . . . . .
C12 C 0.3234(3) 0.73209(9) 1.34288(14) 0.0411(10) Uani 1 1 d . . . . .
H12 H 0.310581 0.711175 1.350217 0.049 Uiso 1 1 calc R . . . .
C85 C 0.2678(3) 0.19061(9) 0.87169(12) 0.0375(9) Uani 1 1 d . . . . .
C97 C -0.0775(7) 0.3088(2) 0.5117(2) 0.1041(13) Uani 1 1 d D U . . .
H97 H -0.013(2) 0.302(2) 0.516(3) 0.125 Uiso 1 1 d DR . . C 2
C88 C 0.2683(3) 0.15760(9) 0.88613(12) 0.0382(9) Uani 1 1 d . . . . .
C57 C 0.6017(3) 0.99854(9) 0.79545(13) 0.0369(9) Uani 1 1 d . . . . .
H57 H 0.597085 1.001989 0.767765 0.044 Uiso 1 1 calc R . . . .
C9 C 0.3649(5) 0.79301(11) 1.3253(2) 0.0663(17) Uani 1 1 d . . . . .
H9A H 0.380637 0.814002 1.319571 0.080 Uiso 1 1 calc R . . . .
C104 C 0.1197(3) 0.33108(9) 0.41294(12) 0.0381(9) Uani 1 1 d . . . . .
C93 C 0.1258(3) 0.38668(11) 0.56473(11) 0.0379(9) Uani 1 1 d . . . . .
C58 C 0.6585(3) 1.04532(10) 0.88829(15) 0.0443(10) Uani 1 1 d . . . . .
C95 C 0.1124(4) 0.36200(12) 0.62856(13) 0.0451(11) Uani 1 1 d . . . . .
H95 H 0.087468 0.346099 0.644294 0.054 Uiso 1 1 calc R . . . .
C106 C 0.2248(4) 0.30470(10) 0.36698(15) 0.0462(11) Uani 1 1 d . . . . .
H106 H 0.258333 0.323694 0.365697 0.055 Uiso 1 1 calc R . . . .
C89 C 0.2215(4) 0.35807(10) 0.70728(13) 0.0409(10) Uani 1 1 d . . . . .
C59 C 0.4132(3) 0.89805(9) 0.65041(11) 0.0296(7) Uani 1 1 d . . . . .
C101 C 0.3559(4) 0.39634(16) 0.41418(17) 0.0758(18) Uani 1 1 d D . . . .
H101 H 0.326146 0.381707 0.396639 0.091 Uiso 1 1 calc R . . . .
C108 C 0.2031(3) 0.25115(9) 0.34711(12) 0.0321(8) Uani 1 1 d . . . . .
C52 C 0.5806(3) 0.96933(9) 0.81035(12) 0.0341(8) Uani 1 1 d . . . . .
C60 C 0.3544(3) 0.88312(9) 0.58318(11) 0.0328(8) Uani 1 1 d . . . . .
C54 C 0.6153(4) 0.98901(11) 0.87557(14) 0.0526(13) Uani 1 1 d . . . . .
H54 H 0.619554 0.985757 0.903292 0.063 Uiso 1 1 calc R . . . .
C110 C 0.1039(3) 0.27469(9) 0.39328(13) 0.0389(9) Uani 1 1 d . . . . .
H110 H 0.053556 0.273092 0.409761 0.047 Uiso 1 1 calc R . . . .
C56 C 0.6293(3) 1.02259(10) 0.82055(14) 0.0405(9) Uani 1 1 d . . . . .
H56 H 0.643843 1.042355 0.809781 0.049 Uiso 1 1 calc R . . . .
C61 C 0.2953(3) 0.90820(9) 0.57540(11) 0.0332(8) Uani 1 1 d . . . . .
H61 H 0.285978 0.923324 0.595254 0.040 Uiso 1 1 calc R . . . .
C32 C 0.3694(3) 0.64524(11) 1.03435(12) 0.0417(10) Uani 1 1 d . . . . .
H32 H 0.314982 0.653766 1.021646 0.050 Uiso 1 1 calc R . . . .
C112 C 0.2822(3) 0.18986(8) 0.27711(11) 0.0275(7) Uani 1 1 d . . . . .
C62 C 0.2500(3) 0.91100(9) 0.53849(11) 0.0327(8) Uani 1 1 d . . . . .
H62 H 0.209600 0.928186 0.533320 0.039 Uiso 1 1 calc R . . . .
C129 C 0.2476(4) -0.00429(10) 0.31874(17) 0.0486(11) Uani 1 1 d . . . . .
H129 H 0.279725 -0.022601 0.311658 0.058 Uiso 1 1 calc R . . . .
C114 C 0.2900(3) 0.15953(8) 0.21773(10) 0.0270(7) Uani 1 1 d . . . . .
C63 C 0.2622(3) 0.88929(9) 0.50893(11) 0.0325(8) Uani 1 1 d . . . . .
C116 C 0.2640(3) 0.13378(8) 0.27893(11) 0.0284(7) Uani 1 1 d . . . . .
C105 C 0.1518(3) 0.30298(9) 0.39071(13) 0.0371(9) Uani 1 1 d . . . . .
C64 C 0.3190(4) 0.86384(12) 0.51752(14) 0.0501(12) Uani 1 1 d . . . . .
H64 H 0.326596 0.848357 0.497919 0.060 Uiso 1 1 calc R . . . .
C118 C 0.3104(3) 0.15822(8) 0.17504(11) 0.0282(7) Uani 1 1 d . . . . .
C65 C 0.3646(4) 0.86067(11) 0.55393(15) 0.0508(12) Uani 1 1 d . . . . .
H65 H 0.403342 0.843090 0.559245 0.061 Uiso 1 1 calc R . . . .
C120 C 0.3385(3) 0.12816(10) 0.09540(12) 0.0379(9) Uani 1 1 d . . . . .
H120 H 0.394321 0.128202 0.111502 0.045 Uiso 1 1 calc R . . . .
C66 C 0.2119(3) 0.89257(10) 0.46930(12) 0.0340(8) Uani 1 1 d . . . . .
C122 C 0.2573(3) 0.12070(10) 0.03204(12) 0.0373(9) Uani 1 1 d . . . . .
C67 C 0.3327(3) 0.57144(9) 0.87277(12) 0.0327(8) Uani 1 1 d . . . . .
C124 C 0.1730(4) 0.13512(14) 0.08828(15) 0.0517(12) Uani 1 1 d . . . . .
H124 H 0.116237 0.139863 0.099472 0.062 Uiso 1 1 calc R . . . .
C68 C 0.3232(3) 0.53788(9) 0.86088(12) 0.0339(8) Uani 1 1 d . . . . .
C126 C 0.2471(3) 0.10598(9) 0.30490(12) 0.0345(8) Uani 1 1 d . . . . .
C35 C 0.5267(3) 0.62019(9) 1.07121(11) 0.0311(8) Uani 1 1 d . . . . .
H35 H 0.580709 0.611269 1.083742 0.037 Uiso 1 1 calc R . . . .
C69 C 0.3962(3) 0.52087(9) 0.84845(13) 0.0352(8) Uani 1 1 d . . . . .
H69 H 0.455872 0.530046 0.849112 0.042 Uiso 1 1 calc R . . . .
C128 C 0.2587(4) 0.02346(10) 0.29770(16) 0.0482(12) Uani 1 1 d . . . . .
H128 H 0.296144 0.023706 0.275706 0.058 Uiso 1 1 calc R . . . .
C70 C 0.3839(3) 0.49018(9) 0.83480(13) 0.0361(8) Uani 1 1 d . . . . .
H70 H 0.434267 0.478567 0.825800 0.043 Uiso 1 1 calc R . . . .
C130 C 0.1904(3) -0.00522(9) 0.34968(14) 0.0396(9) Uani 1 1 d . . . . .
C71 C 0.2967(3) 0.47713(9) 0.83469(13) 0.0361(9) Uani 1 1 d . . . . .
C132 C 0.1580(4) 0.04930(10) 0.33968(14) 0.0436(10) Uani 1 1 d . . . . .
H132 H 0.127734 0.067749 0.347619 0.052 Uiso 1 1 calc R . . . .
C47 C 0.5051(3) 0.89499(8) 0.75599(11) 0.0293(7) Uani 1 1 d . . . . .
C4 C 0.5502(7) 0.8521(3) 1.4699(4) 0.1162(17) Uani 1 1 d . . . . .
H4A H 0.603961 0.842811 1.458274 0.174 Uiso 1 1 calc GR . . . .
H4B H 0.502223 0.836168 1.471943 0.174 Uiso 1 1 calc GR . . . .
H4C H 0.568323 0.860160 1.496250 0.174 Uiso 1 1 calc GR . . . .
C83 C 0.1876(3) 0.23301(10) 0.83791(14) 0.0441(10) Uani 1 1 d . . . . .
H83 H 0.133148 0.241070 0.824732 0.053 Uiso 1 1 calc R . . . .
C48 C 0.4792(3) 0.90569(8) 0.71853(11) 0.0294(7) Uani 1 1 d . . . . .
H48 H 0.481283 0.927414 0.712825 0.035 Uiso 1 1 calc R . . . .
C26 C 0.6300(3) 0.51111(10) 1.38141(12) 0.0384(9) Uani 1 1 d . . . . .
H26 H 0.644875 0.510971 1.409033 0.046 Uiso 1 1 calc R . . . .
C91 C 0.2071(3) 0.40750(11) 0.62260(12) 0.0411(10) Uani 1 1 d . . . . .
H91 H 0.246994 0.422879 0.634442 0.049 Uiso 1 1 calc R . . . .
C49 C 0.4500(3) 0.88436(8) 0.68895(11) 0.0282(7) Uani 1 1 d . . . . .
C50 C 0.4462(3) 0.85271(8) 0.69737(11) 0.0295(7) Uani 1 1 d . . . . .
H50 H 0.427986 0.838287 0.677095 0.035 Uiso 1 1 calc R . . . .
O49 O 0.4745(7) 0.6523(2) 0.5330(3) 0.072(2) Uani 0.5 1 d D U P . .
H49 H 0.419342 0.647209 0.527511 0.108 Uiso 0.5 1 calc GR . P . .
C155 C 0.3969(9) 0.6970(4) 0.5484(5) 0.086(4) Uani 0.5 1 d D U P . .
H15A H 0.415480 0.711823 0.528296 0.129 Uiso 0.5 1 calc GR . P . .
H15B H 0.380622 0.708495 0.571927 0.129 Uiso 0.5 1 calc GR . P . .
H15C H 0.343439 0.684979 0.537934 0.129 Uiso 0.5 1 calc GR . P . .
C157 C 0.4774(7) 0.6746(2) 0.5592(3) 0.068(3) Uani 0.5 1 d D U P . .
H157 H 0.469611 0.665477 0.585958 0.082 Uiso 0.5 1 calc R . P . .
C156 C 0.5734(9) 0.6897(4) 0.5582(6) 0.095(5) Uani 0.5 1 d D U P . .
H15D H 0.618627 0.673725 0.551870 0.143 Uiso 0.5 1 calc GR . P . .
H15E H 0.590854 0.698822 0.584041 0.143 Uiso 0.5 1 calc GR . P . .
H15F H 0.571829 0.706092 0.538041 0.143 Uiso 0.5 1 calc GR . P . .
O56 O -0.0308(5) 0.32902(13) 0.8907(2) 0.0812(12) Uani 0.75 1 d D . P . .
H56A H -0.070578 0.343289 0.889140 0.122 Uiso 0.75 1 calc GR . P . .
C169 C -0.1349(7) 0.2932(2) 0.9206(3) 0.0812(12) Uani 0.75 1 d D . P . .
H16B H -0.097362 0.289467 0.945100 0.122 Uiso 0.75 1 calc GR . P . .
H16C H -0.169604 0.274244 0.913212 0.122 Uiso 0.75 1 calc GR . P . .
H16D H -0.178005 0.310398 0.924578 0.122 Uiso 0.75 1 calc GR . P . .
C167 C -0.0716(6) 0.30191(14) 0.8875(3) 0.0812(12) Uani 0.75 1 d D . P . .
H167 H -0.114346 0.303868 0.863413 0.097 Uiso 0.75 1 calc R . P . .
C168 C -0.0040(6) 0.27588(19) 0.8773(3) 0.0812(12) Uani 0.75 1 d D . P . .
H16E H 0.052852 0.277823 0.894188 0.122 Uiso 0.75 1 calc GR . P . .
H16F H 0.010542 0.277777 0.849573 0.122 Uiso 0.75 1 calc GR . P . .
H16G H -0.032193 0.255445 0.881602 0.122 Uiso 0.75 1 calc GR . P . .
O55 O -0.1443(10) 0.3785(3) 0.9050(4) 0.104(3) Uani 0.5 1 d D . P . .
H55 H -0.170648 0.384015 0.883393 0.157 Uiso 0.5 1 calc GR . P . .
C165 C -0.1271(10) 0.4031(2) 0.9269(4) 0.104(3) Uani 0.5 1 d D . P . .
H165 H -0.071675 0.397436 0.944265 0.125 Uiso 0.5 1 calc R . P . .
C164 C -0.1012(11) 0.4339(3) 0.9069(5) 0.104(3) Uani 0.5 1 d D . P . .
H16H H -0.040377 0.440825 0.917574 0.157 Uiso 0.5 1 calc GR . P . .
H16I H -0.147232 0.449962 0.912054 0.157 Uiso 0.5 1 calc GR . P . .
H16J H -0.099585 0.430662 0.878396 0.157 Uiso 0.5 1 calc GR . P . .
C166 C -0.2034(11) 0.4099(4) 0.9552(4) 0.104(3) Uani 0.5 1 d D . P . .
H16K H -0.263807 0.408258 0.940928 0.157 Uiso 0.5 1 calc GR . P . .
H16L H -0.195318 0.430981 0.966068 0.157 Uiso 0.5 1 calc GR . P . .
H16M H -0.199542 0.394602 0.976816 0.157 Uiso 0.5 1 calc GR . P . .
O52 O 0.2346(7) 0.5859(3) 0.7125(3) 0.0894(19) Uani 0.5 1 d D U P . .
H52 H 0.255022 0.578639 0.691750 0.134 Uiso 0.5 1 calc GR . P . .
C154 C 0.2840(13) 0.5968(4) 0.7781(4) 0.0894(19) Uani 0.5 1 d D U P . .
H15G H 0.241662 0.613536 0.784902 0.134 Uiso 0.5 1 calc GR . P . .
H15H H 0.342467 0.599121 0.793765 0.134 Uiso 0.5 1 calc GR . P . .
H15I H 0.256496 0.576482 0.783765 0.134 Uiso 0.5 1 calc GR . P . .
C153 C 0.3017(9) 0.5988(3) 0.7339(3) 0.0894(19) Uani 0.5 1 d D U P . .
H153 H 0.357547 0.585678 0.730180 0.107 Uiso 0.5 1 calc R . P . .
C152 C 0.3272(12) 0.6322(3) 0.7220(5) 0.0894(19) Uani 0.5 1 d D U P . .
H15J H 0.338744 0.632696 0.693861 0.134 Uiso 0.5 1 calc GR . P . .
H15K H 0.382811 0.638908 0.737488 0.134 Uiso 0.5 1 calc GR . P . .
H15L H 0.276176 0.646406 0.727040 0.134 Uiso 0.5 1 calc GR . P . .
O51 O 0.7003(5) 0.5680(2) 0.7640(2) 0.0591(18) Uani 0.5 1 d D U P . .
H51 H 0.700342 0.573921 0.740402 0.089 Uiso 0.5 1 calc GR . P . .
O50 O 0.6554(8) 0.6443(2) 0.6844(2) 0.120(3) Uani 0.75 1 d D . P . .
N21 N 0.6193(7) 0.6791(2) 0.7318(3) 0.098(3) Uani 0.75 1 d D . P . .
C149 C 0.5656(9) 0.5999(2) 0.7718(4) 0.069(3) Uani 0.5 1 d D U P . .
H14A H 0.605959 0.616490 0.782952 0.103 Uiso 0.5 1 calc GR . P . .
H14B H 0.509318 0.599010 0.786329 0.103 Uiso 0.5 1 calc GR . P . .
H14C H 0.549445 0.604422 0.743981 0.103 Uiso 0.5 1 calc GR . P . .
C150 C 0.6162(5) 0.5683(2) 0.7754(4) 0.064(3) Uani 0.5 1 d D U P . .
H150 H 0.622020 0.563688 0.804304 0.076 Uiso 0.5 1 calc R . P . .
C147 C 0.6484(9) 0.6929(3) 0.7694(2) 0.094(3) Uani 0.75 1 d D . P . .
H14D H 0.636675 0.715493 0.768465 0.142 Uiso 0.75 1 calc GR . P . .
H14E H 0.714448 0.689178 0.774920 0.142 Uiso 0.75 1 calc GR . P . .
H14F H 0.613685 0.683483 0.790213 0.142 Uiso 0.75 1 calc GR . P . .
C146 C 0.5382(6) 0.6918(3) 0.7105(3) 0.088(3) Uani 0.75 1 d D . P . .
H14G H 0.482665 0.683354 0.721624 0.132 Uiso 0.75 1 calc GR . P . .
H14H H 0.538779 0.686087 0.682617 0.132 Uiso 0.75 1 calc GR . P . .
H14I H 0.538388 0.714657 0.713035 0.132 Uiso 0.75 1 calc GR . P . .
C148 C 0.6702(11) 0.6570(3) 0.7167(3) 0.108(4) Uani 0.75 1 d D . P . .
H148 H 0.723091 0.650302 0.732214 0.129 Uiso 0.75 1 calc R . P . .
C151 C 0.5522(9) 0.5427(3) 0.7574(5) 0.079(4) Uani 0.5 1 d D U P . .
H15M H 0.549670 0.544326 0.728540 0.118 Uiso 0.5 1 calc GR . P . .
H15N H 0.490081 0.545440 0.766666 0.118 Uiso 0.5 1 calc GR . P . .
H15O H 0.576063 0.522132 0.765446 0.118 Uiso 0.5 1 calc GR . P . .
O57 O 0.1927(3) 0.44644(7) 0.71457(11) 0.0624(11) Uani 1 1 d D . . . .
N19 N 0.1593(3) 0.49731(8) 0.70251(12) 0.0561(11) Uani 1 1 d D . . . .
C144 C 0.1893(7) 0.50629(16) 0.74244(14) 0.092(3) Uani 1 1 d D . . . .
H14J H 0.140099 0.501788 0.760165 0.138 Uiso 1 1 calc GR . . . .
H14K H 0.203229 0.528699 0.743188 0.138 Uiso 1 1 calc GR . . . .
H14L H 0.244686 0.494433 0.750931 0.138 Uiso 1 1 calc GR . . . .
C145 C 0.1666(4) 0.46737(8) 0.69182(13) 0.0600(14) Uani 1 1 d D . . . .
H145 H 0.150771 0.462001 0.665122 0.072 Uiso 1 1 calc R . . . .
C143 C 0.1253(5) 0.52045(17) 0.6741(2) 0.088(2) Uani 1 1 d D . . . .
H14M H 0.065044 0.528100 0.681378 0.132 Uiso 1 1 calc GR . . . .
H14N H 0.119052 0.510958 0.647784 0.132 Uiso 1 1 calc GR . . . .
H14O H 0.168831 0.537948 0.673828 0.132 Uiso 1 1 calc GR . . . .
O54 O 0.2719(5) 0.48047(19) 1.0149(3) 0.063(2) Uani 0.5 1 d D . P . .
H54A H 0.294388 0.479750 1.038262 0.094 Uiso 0.5 1 calc GR . P . .
C162 C 0.1877(5) 0.4910(3) 1.0145(4) 0.084(4) Uani 0.5 1 d D U P . .
H162 H 0.181150 0.505811 1.037000 0.101 Uiso 0.5 1 calc R . P . .
C161 C 0.1670(14) 0.5080(5) 0.9750(4) 0.104(5) Uani 0.5 1 d D U P . .
H16N H 0.222673 0.518757 0.967316 0.155 Uiso 0.5 1 calc GR . P . .
H16O H 0.117620 0.523304 0.977936 0.155 Uiso 0.5 1 calc GR . P . .
H16P H 0.147414 0.492740 0.954677 0.155 Uiso 0.5 1 calc GR . P . .
C163 C 0.1130(9) 0.4655(3) 1.0150(5) 0.081(4) Uani 0.5 1 d D U P . .
H16Q H 0.106647 0.455375 0.989054 0.122 Uiso 0.5 1 calc GR . P . .
H16R H 0.054015 0.474986 1.020966 0.122 Uiso 0.5 1 calc GR . P . .
H16S H 0.130742 0.449895 1.035145 0.122 Uiso 0.5 1 calc GR . P . .
O47 O 0.4521(3) 0.39060(8) 0.62399(11) 0.0556(9) Uani 1 1 d D U . . .
N22 N 0.3981(6) 0.37269(19) 0.56319(18) 0.107(2) Uani 1 1 d D U . D 1
C138 C 0.3461(11) 0.3462(3) 0.5470(5) 0.191(7) Uani 1 1 d D U . D 1
H13G H 0.293309 0.353747 0.530340 0.287 Uiso 1 1 calc GR . . D 1
H13H H 0.323946 0.333599 0.568621 0.287 Uiso 1 1 calc GR . . D 1
H13I H 0.385903 0.333409 0.531197 0.287 Uiso 1 1 calc GR . . D 1
C137 C 0.4289(9) 0.4000(2) 0.5424(4) 0.133(4) Uani 1 1 d D U . D 1
H13J H 0.460826 0.393379 0.519180 0.200 Uiso 1 1 calc GR . . D 1
H13K H 0.471171 0.412205 0.559934 0.200 Uiso 1 1 calc GR . . D 1
H13L H 0.375488 0.412905 0.533994 0.200 Uiso 1 1 calc GR . . D 1
C139 C 0.4125(5) 0.37110(15) 0.60255(18) 0.0809(19) Uani 1 1 d D U . D 1
H139 H 0.389693 0.353068 0.615087 0.097 Uiso 1 1 calc R . . D 1
O53 O -0.0039(3) 0.48275(9) 0.78936(12) 0.0565(9) Uani 1 1 d . U . . .
N20B N -0.0211(4) 0.51645(11) 0.83954(16) 0.0753(15) Uani 1 1 d D U . E 2
C158 C -0.0108(7) 0.54472(17) 0.8167(3) 0.103(3) Uani 1 1 d D U . E 2
H15P H 0.050587 0.553634 0.822755 0.155 Uiso 1 1 calc GR . . E 2
H15Q H -0.057974 0.559904 0.823278 0.155 Uiso 1 1 calc GR . . E 2
H15R H -0.017963 0.539733 0.788471 0.155 Uiso 1 1 calc GR . . E 2
C160 C -0.0182(4) 0.48783(11) 0.82365(19) 0.0622(14) Uani 1 1 d D U . . .
C159 C -0.0429(8) 0.5207(3) 0.88033(19) 0.112(3) Uani 1 1 d D U . E 2
H15S H 0.011348 0.528906 0.895505 0.167 Uiso 1 1 calc GR . . E 2
H15T H -0.060475 0.500551 0.891403 0.167 Uiso 1 1 calc GR . . E 2
H15U H -0.094138 0.535473 0.881636 0.167 Uiso 1 1 calc GR . . E 2
O48 O 0.7026(3) 0.43596(8) 0.70611(12) 0.0587(10) Uani 1 1 d D . . . .
N18 N 0.6571(3) 0.46759(10) 0.65546(12) 0.0666(14) Uani 1 1 d D . . . .
C140 C 0.6276(5) 0.49860(14) 0.6430(3) 0.102(3) Uani 1 1 d D . . . .
H14P H 0.654585 0.503782 0.618027 0.153 Uiso 1 1 calc GR . . . .
H14Q H 0.648198 0.513868 0.663168 0.153 Uiso 1 1 calc GR . . . .
H14R H 0.560208 0.499122 0.639351 0.153 Uiso 1 1 calc GR . . . .
C141 C 0.6601(7) 0.44246(16) 0.62700(18) 0.093(3) Uani 1 1 d D . . . .
H14S H 0.597188 0.435562 0.619451 0.139 Uiso 1 1 calc GR . . . .
H14T H 0.695478 0.424916 0.638718 0.139 Uiso 1 1 calc GR . . . .
H14U H 0.689770 0.449892 0.603565 0.139 Uiso 1 1 calc GR . . . .
C142 C 0.6781(4) 0.46180(9) 0.69366(13) 0.0577(13) Uani 1 1 d D . . . .
H142 H 0.673901 0.478435 0.712007 0.069 Uiso 1 1 calc R . . . .
Cd5B Cd 0.2110(3) 0.88757(6) 1.34308(11) 0.0760(11) Uani 0.15 1 d . . P A 2


_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
Cd6 Cd4 3.4597(3) 1_566 ?
Cd6 O12 2.375(3) 4_576 ?
Cd6 O22 2.389(4) 1_556 ?
Cd6 O14 2.308(3) 4_576 ?
Cd6 O2 2.201(3) . ?
Cd6 O1 2.257(3) . ?
Cd6 O45 2.239(3) 1_566 ?
Cd4 O12 2.378(3) 4_565 ?
Cd4 O46 2.271(3) . ?
Cd4 O45 2.242(3) . ?
Cd4 O44 2.201(3) . ?
Cd4 O21 2.295(3) 1_545 ?
Cd4 O23 2.318(3) 4_565 ?
Cd5 O22 2.550(4) 1_556 ?
Cd5 O3 2.252(3) . ?
Cd5 O5 2.262(5) . ?
Cd5 O45 2.270(3) 1_566 ?
Cd5 O4 2.295(5) . ?
Cd5 O43 2.263(3) 1_566 ?
Cd2 O33 2.267(3) . ?
Cd2 O30 2.255(3) . ?
Cd2 O35 2.265(3) . ?
Cd2 O37 2.198(3) . ?
Cd2 O40 2.312(3) 4_566 ?
Cd2 O27 2.301(3) 4_565 ?
Cd7 O14 2.516(3) . ?
Cd7 O13 2.301(5) . ?
Cd7 O15 2.250(4) . ?
Cd7 O24 2.254(3) . ?
Cd7 O23 2.450(3) . ?
Cd7 O11 2.184(3) . ?
Cd7 C37 2.726(4) . ?
Cd7 C67 2.701(4) . ?
Cd3 O28 2.283(3) 4_565 ?
Cd3 O34 2.231(4) . ?
Cd3 O41 2.345(3) 4_566 ?
Cd3 O40 2.433(3) 4_566 ?
Cd3 O8 2.316(3) 1_454 ?
Cd3 O9 2.359(3) 1_454 ?
Cd3 O27 2.510(3) 4_565 ?
Cd3 C125 2.737(4) 4_566 ?
Cd3 C28 2.673(4) 1_454 ?
Cd3 C88 2.734(4) 4_565 ?
Cd1 O18 2.385(3) 4_575 ?
Cd1 O19 2.398(3) 4_575 ?
Cd1 O32 2.244(4) . ?
Cd1 O36 2.217(3) . ?
Cd1 O33 2.328(4) . ?
Cd1 O31 2.205(3) . ?
Cd1 C58 2.730(4) 4_575 ?
O18 C58 1.250(6) . ?
O19 C58 1.269(6) . ?
O12 C36 1.289(5) . ?
O22 C66 1.268(5) . ?
O14 C37 1.256(6) . ?
O16 C44 1.230(5) . ?
O2 C7 1.245(6) . ?
O32 C101 1.231(2) . ?
O15 C37 1.250(6) . ?
O3 C7 1.257(6) . ?
O3 Cd5B 2.364(5) . ?
O17 C51 1.218(5) . ?
O28 C88 1.243(6) . ?
O20 C59 1.218(5) . ?
O5 C6 1.232(2) . ?
O24 C67 1.249(5) . ?
O42 C126 1.225(5) . ?
O36 C104 1.264(6) . ?
O26 C81 1.217(5) . ?
O38 C111 1.218(5) . ?
O33 C100 1.258(6) . ?
O30 C96 1.241(6) . ?
O35 C97 1.229(2) . ?
O1 C3 1.230(2) . ?
O37 C104 1.259(6) . ?
O34 C100 1.190(8) . ?
O39 C118 1.231(5) . ?
O46 C134 1.231(2) . ?
O41 C125 1.255(6) . ?
O40 C125 1.281(6) . ?
O6 C14 1.221(5) . ?
O45 Cd5B 2.055(4) 1_544 ?
O44 C133 1.238(6) . ?
O21 C66 1.242(5) . ?
O4 Cd5B 1.741(7) . ?
O23 C67 1.270(5) . ?
O7 C21 1.218(5) . ?
O25 C74 1.221(5) . ?
O8 C28 1.253(6) . ?
O9 C28 1.247(6) . ?
O27 C88 1.260(6) . ?
O10 C29 1.220(4) . ?
O29 C89 1.226(6) . ?
O11 C36 1.243(6) . ?
O31 C96 1.249(6) . ?
O43 C133 1.247(6) . ?
O43 Cd5B 2.596(5) 1_544 ?
N5 C29 1.355(5) . ?
N5 C30 1.410(5) . ?
N2 C5 1.462(13) . ?
N2 C6 1.334(12) . ?
N2 C4 1.465(12) . ?
N9 C74 1.345(5) . ?
N9 C71 1.419(5) . ?
N14 C111 1.358(5) . ?
N14 C108 1.408(5) . ?
N3 C11 1.421(5) . ?
N3 C14 1.361(5) . ?
N4 C21 1.348(5) . ?
N4 C22 1.417(4) . ?
N10 C82 1.403(5) . ?
N10 C81 1.350(5) . ?
N17 C136 1.450(2) . ?
N17 C134 1.346(6) . ?
N17 C135 1.451(2) . ?
N15 C127 1.424(5) . ?
N15 C126 1.339(5) . ?
N13A C99A 1.449(2) . ?
N13A C98A 1.449(2) . ?
N13A C97 1.336(11) . ?
N8 C59 1.358(5) . ?
N8 C60 1.408(5) . ?
N11 C90 1.420(5) . ?
N11 C89 1.339(6) . ?
N7 C51 1.349(5) . ?
N7 C52 1.423(5) . ?
N16 C119 1.419(5) . ?
N16 C118 1.343(5) . ?
N12 C103 1.450(2) . ?
N12 C102 1.451(2) . ?
N12 C101 1.340(2) . ?
N6 C41 1.414(5) . ?
N6 C44 1.353(5) . ?
N1 C3 1.336(9) . ?
N1 C1 1.451(2) . ?
N1 C2 1.444(10) . ?
C109 C108 1.386(6) . ?
C109 C110 1.392(6) . ?
C82 C87 1.393(6) . ?
C82 C83 1.393(6) . ?
C36 C33 1.493(5) . ?
C117 C112 1.381(5) . ?
C117 C116 1.396(5) . ?
C37 C38 1.495(5) . ?
C125 C122 1.499(5) . ?
C76 C75 1.388(5) . ?
C76 C77 1.391(5) . ?
C7 C8 1.514(5) . ?
C133 C130 1.516(6) . ?
C87 C86 1.395(6) . ?
C38 C39 1.369(7) . ?
C38 C43 1.379(7) . ?
C39 C40 1.382(6) . ?
C16 C17 1.404(5) . ?
C16 C15 1.387(5) . ?
C17 C18 1.383(5) . ?
C17 C29 1.504(5) . ?
C40 C41 1.385(6) . ?
C79 C78 1.383(5) . ?
C79 C80 1.390(5) . ?
C79 C81 1.505(5) . ?
C27 C22 1.388(6) . ?
C27 C26 1.383(5) . ?
C84 C85 1.392(6) . ?
C84 C83 1.383(6) . ?
C11 C10 1.378(6) . ?
C11 C12 1.380(6) . ?
C94 C93 1.403(6) . ?
C94 C95 1.387(6) . ?
C41 C42 1.385(6) . ?
C53 C52 1.390(6) . ?
C53 C54 1.385(6) . ?
C18 C19 1.396(5) . ?
C34 C33 1.380(6) . ?
C34 C35 1.380(5) . ?
C107 C106 1.388(6) . ?
C107 C108 1.390(6) . ?
C42 C43 1.392(6) . ?
C111 C112 1.500(5) . ?
C23 C24 1.395(6) . ?
C23 C22 1.390(6) . ?
C78 C77 1.397(5) . ?
C115 C114 1.396(5) . ?
C115 C116 1.382(5) . ?
C13 C8 1.366(6) . ?
C13 C12 1.379(6) . ?
C19 C20 1.385(5) . ?
C19 C21 1.518(5) . ?
C86 C85 1.387(6) . ?
C119 C120 1.397(7) . ?
C119 C124 1.381(7) . ?
C90 C95 1.392(6) . ?
C90 C91 1.378(6) . ?
C20 C15 1.393(5) . ?
C92 C93 1.375(6) . ?
C92 C91 1.397(6) . ?
C123 C122 1.380(7) . ?
C123 C124 1.392(7) . ?
C96 C93 1.517(5) . ?
C44 C45 1.502(5) . ?
C127 C128 1.372(6) . ?
C127 C132 1.379(6) . ?
C55 C58 1.503(6) . ?
C55 C54 1.402(7) . ?
C55 C56 1.370(7) . ?
C131 C130 1.363(6) . ?
C131 C132 1.391(6) . ?
C33 C32 1.382(6) . ?
C45 C46 1.386(5) . ?
C45 C50 1.396(5) . ?
C121 C120 1.390(6) . ?
C121 C122 1.385(6) . ?
C8 C9 1.377(8) . ?
C10 C9 1.397(7) . ?
C46 C47 1.404(5) . ?
C113 C112 1.393(5) . ?
C113 C114 1.397(5) . ?
C72 C73 1.390(6) . ?
C72 C71 1.372(7) . ?
C15 C14 1.506(5) . ?
C73 C68 1.383(6) . ?
C74 C75 1.502(5) . ?
C51 C47 1.505(5) . ?
C75 C80 1.395(5) . ?
C28 C25 1.502(5) . ?
C77 C89 1.505(5) . ?
C24 C25 1.377(6) . ?
C30 C31 1.391(6) . ?
C30 C35 1.384(5) . ?
C31 C32 1.390(6) . ?
C25 C26 1.382(6) . ?
C85 C88 1.495(5) . ?
C57 C52 1.389(6) . ?
C57 C56 1.380(6) . ?
C104 C105 1.508(5) . ?
C106 C105 1.371(7) . ?
C59 C49 1.503(5) . ?
C60 C61 1.389(5) . ?
C60 C65 1.396(6) . ?
C110 C105 1.401(6) . ?
C61 C62 1.385(5) . ?
C62 C63 1.387(5) . ?
C129 C128 1.400(6) . ?
C129 C130 1.378(7) . ?
C114 C118 1.498(5) . ?
C63 C64 1.387(6) . ?
C63 C66 1.498(5) . ?
C116 C126 1.509(5) . ?
C64 C65 1.374(7) . ?
C67 C68 1.496(5) . ?
C68 C69 1.374(6) . ?
C69 C70 1.400(5) . ?
C70 C71 1.384(6) . ?
C47 C48 1.382(5) . ?
C48 C49 1.404(5) . ?
C49 C50 1.385(5) . ?
O49 C157 1.3033(12) . ?
C155 C157 1.539(2) . ?
C157 C156 1.539(2) . ?
O56 C167 1.3039(12) . ?
C169 C167 1.539(2) . ?
C167 C168 1.538(2) . ?
O55 C165 1.3036(12) . ?
C165 C164 1.539(2) . ?
C165 C166 1.538(2) . ?
O52 C153 1.3035(12) . ?
C154 C153 1.539(2) . ?
C153 C152 1.539(2) . ?
O51 C150 1.3043(12) . ?
O50 C148 1.231(2) . ?
N21 C147 1.447(2) . ?
N21 C146 1.449(2) . ?
N21 C148 1.322(15) . ?
C149 C150 1.540(2) . ?
C150 C151 1.539(2) . ?
O57 C145 1.227(2) . ?
N19 C144 1.451(2) . ?
N19 C145 1.337(2) . ?
N19 C143 1.449(2) . ?
O54 C162 1.3032(12) . ?
C162 C161 1.540(2) . ?
C162 C163 1.539(2) . ?
O47 C139 1.228(2) . ?
N22 C138 1.450(2) . ?
N22 C137 1.450(2) . ?
N22 C139 1.342(2) . ?
O53 C160 1.215(7) . ?
N20B C158 1.450(2) . ?
N20B C160 1.340(2) . ?
N20B C159 1.450(2) . ?
O48 C142 1.228(2) . ?
N18 C140 1.449(2) . ?
N18 C141 1.448(2) . ?
N18 C142 1.338(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
O12 Cd6 Cd4 43.31(6) 4_576 1_566 ?
O12 Cd6 O22 88.80(11) 4_576 1_556 ?
O22 Cd6 Cd4 68.63(8) 1_556 1_566 ?
O14 Cd6 Cd4 98.18(8) 4_576 1_566 ?
O14 Cd6 O12 81.19(11) 4_576 4_576 ?
O14 Cd6 O22 166.80(12) 4_576 1_556 ?
O2 Cd6 Cd4 141.90(10) . 1_566 ?
O2 Cd6 O12 173.47(11) . 4_576 ?
O2 Cd6 O22 90.71(12) . 1_556 ?
O2 Cd6 O14 100.20(12) . 4_576 ?
O2 Cd6 O1 89.53(14) . . ?
O2 Cd6 O45 106.22(12) . 1_566 ?
O1 Cd6 Cd4 122.22(10) . 1_566 ?
O1 Cd6 O12 84.01(12) . 4_576 ?
O1 Cd6 O22 93.70(15) . 1_556 ?
O1 Cd6 O14 93.79(15) . 4_576 ?
O45 Cd6 Cd4 39.49(6) 1_566 1_566 ?
O45 Cd6 O12 79.99(9) 1_566 4_576 ?
O45 Cd6 O22 76.60(12) 1_566 1_556 ?
O45 Cd6 O14 93.10(12) 1_566 4_576 ?
O45 Cd6 O1 161.39(13) 1_566 . ?
O12 Cd4 Cd6 43.25(7) 4_565 1_544 ?
O46 Cd4 Cd6 124.92(10) . 1_544 ?
O46 Cd4 O12 83.27(12) . 4_565 ?
O46 Cd4 O21 85.88(11) . 1_545 ?
O46 Cd4 O23 92.46(11) . 4_565 ?
O45 Cd4 Cd6 39.42(7) . 1_544 ?
O45 Cd4 O12 79.87(9) . 4_565 ?
O45 Cd4 O46 162.98(12) . . ?
O45 Cd4 O21 94.56(10) . 1_545 ?
O45 Cd4 O23 83.63(10) . 4_565 ?
O44 Cd4 Cd6 136.12(9) . 1_544 ?
O44 Cd4 O12 175.70(12) . 4_565 ?
O44 Cd4 O46 96.05(13) . . ?
O44 Cd4 O45 100.93(12) . . ?
O44 Cd4 O21 91.94(12) . 1_545 ?
O44 Cd4 O23 99.87(11) . 4_565 ?
O21 Cd4 Cd6 77.66(7) 1_545 1_544 ?
O21 Cd4 O12 83.78(11) 1_545 4_565 ?
O21 Cd4 O23 168.19(10) 1_545 4_565 ?
O23 Cd4 Cd6 93.86(6) 4_565 1_544 ?
O23 Cd4 O12 84.41(10) 4_565 4_565 ?
O3 Cd5 O22 82.02(14) . 1_556 ?
O3 Cd5 O5 90.91(19) . . ?
O3 Cd5 O45 92.95(15) . 1_566 ?
O3 Cd5 O4 81.7(2) . . ?
O3 Cd5 O43 163.63(16) . 1_566 ?
O5 Cd5 O22 82.67(15) . 1_556 ?
O5 Cd5 O45 154.41(16) . 1_566 ?
O5 Cd5 O4 93.4(3) . . ?
O45 Cd5 O22 72.86(10) 1_566 1_556 ?
O45 Cd5 O4 112.2(2) 1_566 . ?
O4 Cd5 O22 163.17(17) . 1_556 ?
O43 Cd5 O22 114.34(13) 1_566 1_556 ?
O43 Cd5 O5 90.71(16) 1_566 . ?
O43 Cd5 O45 92.61(12) 1_566 1_566 ?
O43 Cd5 O4 81.96(19) 1_566 . ?
O33 Cd2 O40 86.33(14) . 4_566 ?
O33 Cd2 O27 89.20(16) . 4_565 ?
O30 Cd2 O33 93.46(16) . . ?
O30 Cd2 O35 88.36(13) . . ?
O30 Cd2 O40 92.81(12) . 4_566 ?
O30 Cd2 O27 175.00(14) . 4_565 ?
O35 Cd2 O33 173.67(15) . . ?
O35 Cd2 O40 87.52(12) . 4_566 ?
O35 Cd2 O27 88.55(14) . 4_565 ?
O37 Cd2 O33 95.83(15) . . ?
O37 Cd2 O30 91.90(14) . . ?
O37 Cd2 O35 90.16(13) . . ?
O37 Cd2 O40 174.69(13) . 4_566 ?
O37 Cd2 O27 92.05(14) . 4_565 ?
O27 Cd2 O40 83.12(12) 4_565 4_566 ?
O14 Cd7 C37 27.35(13) . . ?
O14 Cd7 C67 133.29(13) . . ?
O13 Cd7 O14 106.65(19) . . ?
O13 Cd7 O23 145.67(19) . . ?
O13 Cd7 C37 96.3(2) . . ?
O13 Cd7 C67 117.8(2) . . ?
O15 Cd7 O14 54.13(13) . . ?
O15 Cd7 O13 88.9(2) . . ?
O15 Cd7 O24 116.50(14) . . ?
O15 Cd7 O23 101.59(15) . . ?
O15 Cd7 C37 26.98(15) . . ?
O15 Cd7 C67 111.12(14) . . ?
O24 Cd7 O14 159.24(13) . . ?
O24 Cd7 O13 90.7(2) . . ?
O24 Cd7 O23 55.33(11) . . ?
O24 Cd7 C37 141.93(15) . . ?
O24 Cd7 C67 27.34(13) . . ?
O23 Cd7 O14 105.94(11) . . ?
O23 Cd7 C37 107.90(13) . . ?
O23 Cd7 C67 28.00(11) . . ?
O11 Cd7 O14 89.04(12) . . ?
O11 Cd7 O13 86.1(2) . . ?
O11 Cd7 O15 139.43(13) . . ?
O11 Cd7 O24 103.81(14) . . ?
O11 Cd7 O23 104.99(11) . . ?
O11 Cd7 C37 113.96(14) . . ?
O11 Cd7 C67 106.72(12) . . ?
C67 Cd7 C37 128.06(14) . . ?
O28 Cd3 O41 87.92(13) 4_565 4_566 ?
O28 Cd3 O40 112.94(11) 4_565 4_566 ?
O28 Cd3 O8 88.78(12) 4_565 1_454 ?
O28 Cd3 O9 135.31(13) 4_565 1_454 ?
O28 Cd3 O27 54.15(12) 4_565 4_565 ?
O28 Cd3 C125 101.17(12) 4_565 4_566 ?
O28 Cd3 C28 113.60(13) 4_565 1_454 ?
O28 Cd3 C88 26.80(14) 4_565 4_565 ?
O34 Cd3 O28 122.41(18) . 4_565 ?
O34 Cd3 O41 140.22(16) . 4_566 ?
O34 Cd3 O40 87.40(14) . 4_566 ?
O34 Cd3 O8 83.30(15) . 1_454 ?
O34 Cd3 O9 83.03(16) . 1_454 ?
O34 Cd3 O27 82.95(15) . 4_565 ?
O34 Cd3 C125 114.45(16) . 4_566 ?
O34 Cd3 C28 81.15(14) . 1_454 ?
O34 Cd3 C88 104.08(17) . 4_565 ?
O41 Cd3 O40 55.13(11) 4_566 4_566 ?
O41 Cd3 O9 92.50(12) 4_566 1_454 ?
O41 Cd3 O27 98.66(12) 4_566 4_565 ?
O41 Cd3 C125 27.22(13) 4_566 4_566 ?
O41 Cd3 C28 111.77(13) 4_566 1_454 ?
O41 Cd3 C88 92.96(13) 4_566 4_565 ?
O40 Cd3 O27 76.50(9) 4_566 4_565 ?
O40 Cd3 C125 27.91(13) 4_566 4_566 ?
O40 Cd3 C28 130.74(12) 4_566 1_454 ?
O40 Cd3 C88 94.74(11) 4_566 4_565 ?
O8 Cd3 O41 126.04(14) 1_454 4_566 ?
O8 Cd3 O40 158.03(11) 1_454 4_566 ?
O8 Cd3 O9 55.73(12) 1_454 1_454 ?
O8 Cd3 O27 121.73(12) 1_454 4_565 ?
O8 Cd3 C125 148.64(14) 1_454 4_566 ?
O8 Cd3 C28 27.95(13) 1_454 1_454 ?
O8 Cd3 C88 106.81(12) 1_454 4_565 ?
O9 Cd3 O40 103.46(11) 1_454 4_566 ?
O9 Cd3 O27 165.97(14) 1_454 4_565 ?
O9 Cd3 C125 99.09(11) 1_454 4_566 ?
O9 Cd3 C28 27.82(13) 1_454 1_454 ?
O9 Cd3 C88 160.82(13) 1_454 4_565 ?
O27 Cd3 C125 87.28(11) 4_565 4_566 ?
O27 Cd3 C28 147.33(13) 4_565 1_454 ?
O27 Cd3 C88 27.37(13) 4_565 4_565 ?
C28 Cd3 C125 125.31(13) 1_454 4_566 ?
C28 Cd3 C88 134.53(13) 1_454 4_565 ?
C88 Cd3 C125 94.14(12) 4_565 4_566 ?
O18 Cd1 O19 54.78(12) 4_575 4_575 ?
O18 Cd1 C58 27.23(14) 4_575 4_575 ?
O19 Cd1 C58 27.70(14) 4_575 4_575 ?
O32 Cd1 O18 91.30(16) . 4_575 ?
O32 Cd1 O19 87.41(14) . 4_575 ?
O32 Cd1 O33 174.10(14) . . ?
O32 Cd1 C58 91.39(15) . 4_575 ?
O36 Cd1 O18 149.26(13) . 4_575 ?
O36 Cd1 O19 94.54(13) . 4_575 ?
O36 Cd1 O32 88.90(15) . . ?
O36 Cd1 O33 90.93(16) . . ?
O36 Cd1 C58 122.04(14) . 4_575 ?
O33 Cd1 O18 85.83(15) . 4_575 ?
O33 Cd1 O19 86.72(13) . 4_575 ?
O33 Cd1 C58 83.70(13) . 4_575 ?
O31 Cd1 O18 98.02(13) . 4_575 ?
O31 Cd1 O19 152.69(12) . 4_575 ?
O31 Cd1 O32 91.19(15) . . ?
O31 Cd1 O36 112.70(14) . . ?
O31 Cd1 O33 94.31(16) . . ?
O31 Cd1 C58 125.23(15) . 4_575 ?
C58 O18 Cd1 91.9(3) . 4_676 ?
C58 O19 Cd1 90.8(3) . 4_676 ?
Cd6 O12 Cd4 93.43(10) 4_675 4_666 ?
C36 O12 Cd6 128.9(2) . 4_675 ?
C36 O12 Cd4 136.5(2) . 4_666 ?
Cd6 O22 Cd5 89.72(10) 1_554 1_554 ?
C66 O22 Cd6 124.4(3) . 1_554 ?
C66 O22 Cd5 111.1(3) . 1_554 ?
Cd6 O14 Cd7 110.08(12) 4_675 . ?
C37 O14 Cd6 137.7(4) . 4_675 ?
C37 O14 Cd7 85.7(3) . . ?
C7 O2 Cd6 123.8(3) . . ?
C101 O32 Cd1 115.3(4) . . ?
C37 O15 Cd7 98.2(3) . . ?
C7 O3 Cd5 141.9(4) . . ?
C7 O3 Cd5B 132.7(4) . . ?
C88 O28 Cd3 97.3(3) . 4_666 ?
C6 O5 Cd5 119.3(6) . . ?
C67 O24 Cd7 96.7(3) . . ?
C104 O36 Cd1 135.3(3) . . ?
Cd2 O33 Cd1 105.42(14) . . ?
C100 O33 Cd2 129.0(4) . . ?
C100 O33 Cd1 125.3(4) . . ?
C96 O30 Cd2 139.5(3) . . ?
C97 O35 Cd2 118.4(6) . . ?
C3 O1 Cd6 120.1(4) . . ?
C104 O37 Cd2 133.7(3) . . ?
C100 O34 Cd3 135.1(3) . . ?
C134 O46 Cd4 119.5(3) . . ?
C125 O41 Cd3 94.1(3) . 4_665 ?
Cd2 O40 Cd3 97.63(10) 4_665 4_665 ?
C125 O40 Cd2 129.5(2) . 4_665 ?
C125 O40 Cd3 89.4(2) . 4_665 ?
Cd6 O45 Cd4 101.09(10) 1_544 . ?
Cd6 O45 Cd5 101.26(11) 1_544 1_544 ?
Cd4 O45 Cd5 105.45(11) . 1_544 ?
Cd5B O45 Cd4 125.62(16) 1_544 . ?
C133 O44 Cd4 127.2(3) . . ?
C66 O21 Cd4 124.7(3) . 1_565 ?
Cd4 O23 Cd7 110.25(10) 4_666 . ?
C67 O23 Cd4 136.8(3) . 4_666 ?
C67 O23 Cd7 87.1(2) . . ?
C28 O8 Cd3 92.0(3) . 1_656 ?
C28 O9 Cd3 90.2(3) . 1_656 ?
Cd2 O27 Cd3 95.80(10) 4_666 4_666 ?
C88 O27 Cd2 149.9(3) . 4_666 ?
C88 O27 Cd3 86.3(3) . 4_666 ?
C36 O11 Cd7 112.8(3) . . ?
C96 O31 Cd1 126.9(3) . . ?
Cd5 O43 Cd5B 29.49(10) 1_544 1_544 ?
C133 O43 Cd5 140.7(3) . 1_544 ?
C133 O43 Cd5B 126.6(4) . 1_544 ?
C29 N5 C30 125.5(3) . . ?
C6 N2 C5 119.9(8) . . ?
C6 N2 C4 122.3(8) . . ?
C4 N2 C5 117.7(8) . . ?
C74 N9 C71 124.8(3) . . ?
C111 N14 C108 127.8(3) . . ?
C14 N3 C11 125.8(3) . . ?
C21 N4 C22 126.5(3) . . ?
C81 N10 C82 127.6(3) . . ?
C136 N17 C135 117.8(5) . . ?
C134 N17 C136 120.9(4) . . ?
C134 N17 C135 121.2(4) . . ?
C126 N15 C127 123.2(4) . . ?
C99A N13A C98A 117.3(8) . . ?
C97 N13A C99A 122.1(7) . . ?
C97 N13A C98A 120.2(7) . . ?
C59 N8 C60 126.7(3) . . ?
C89 N11 C90 124.5(3) . . ?
C51 N7 C52 126.6(3) . . ?
C118 N16 C119 126.4(3) . . ?
C103 N12 C102 119.6(8) . . ?
C101 N12 C103 121.6(7) . . ?
C101 N12 C102 118.8(6) . . ?
C44 N6 C41 126.4(3) . . ?
C3 N1 C1 122.5(6) . . ?
C3 N1 C2 120.0(6) . . ?
C2 N1 C1 117.3(6) . . ?
C108 C109 C110 120.4(4) . . ?
C87 C82 N10 123.0(4) . . ?
C87 C82 C83 119.6(4) . . ?
C83 C82 N10 117.4(4) . . ?
O12 C36 C33 118.5(4) . . ?
O11 C36 O12 123.4(4) . . ?
O11 C36 C33 118.1(4) . . ?
C112 C117 C116 120.8(3) . . ?
O34 C100 O33 130.2(5) . . ?
O14 C37 Cd7 67.0(2) . . ?
O14 C37 C38 119.4(4) . . ?
O15 C37 Cd7 54.8(2) . . ?
O15 C37 O14 121.1(4) . . ?
O15 C37 C38 119.3(4) . . ?
C38 C37 Cd7 165.4(4) . . ?
O1 C3 N1 121.5(7) . . ?
O41 C125 Cd3 58.7(2) . 4_665 ?
O41 C125 O40 121.4(4) . . ?
O41 C125 C122 119.8(4) . . ?
O40 C125 Cd3 62.7(2) . 4_665 ?
O40 C125 C122 118.8(4) . . ?
C122 C125 Cd3 178.4(3) . 4_665 ?
C75 C76 C77 120.0(3) . . ?
O2 C7 O3 126.3(4) . . ?
O2 C7 C8 117.0(4) . . ?
O3 C7 C8 116.7(5) . . ?
O44 C133 O43 125.9(4) . . ?
O44 C133 C130 116.2(4) . . ?
O43 C133 C130 117.9(4) . . ?
C82 C87 C86 119.3(4) . . ?
C39 C38 C37 121.5(4) . . ?
C39 C38 C43 119.5(4) . . ?
C43 C38 C37 119.0(4) . . ?
C38 C39 C40 120.3(4) . . ?
C15 C16 C17 120.0(3) . . ?
C16 C17 C29 117.7(3) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 C29 123.1(3) . . ?
C39 C40 C41 120.8(4) . . ?
C78 C79 C80 120.0(3) . . ?
C78 C79 C81 123.0(3) . . ?
C80 C79 C81 116.9(3) . . ?
C26 C27 C22 120.7(4) . . ?
C83 C84 C85 120.4(4) . . ?
C10 C11 N3 118.0(4) . . ?
C10 C11 C12 118.4(4) . . ?
C12 C11 N3 123.6(4) . . ?
C95 C94 C93 121.1(4) . . ?
C40 C41 N6 117.1(4) . . ?
C42 C41 N6 124.1(4) . . ?
C42 C41 C40 118.8(4) . . ?
C54 C53 C52 119.3(4) . . ?
C17 C18 C19 120.9(3) . . ?
C33 C34 C35 120.3(4) . . ?
C106 C107 C108 119.7(4) . . ?
C41 C42 C43 119.8(4) . . ?
O46 C134 N17 125.0(5) . . ?
O38 C111 N14 124.8(3) . . ?
O38 C111 C112 121.2(3) . . ?
N14 C111 C112 114.0(3) . . ?
C22 C23 C24 118.9(4) . . ?
C38 C43 C42 120.5(5) . . ?
C79 C78 C77 120.6(3) . . ?
C116 C115 C114 119.7(3) . . ?
C8 C13 C12 121.3(4) . . ?
C18 C19 C21 115.7(3) . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 C21 124.3(3) . . ?
C85 C86 C87 121.2(4) . . ?
C120 C119 N16 120.9(4) . . ?
C124 C119 N16 117.8(4) . . ?
C124 C119 C120 121.2(4) . . ?
C95 C90 N11 122.1(4) . . ?
C91 C90 N11 117.9(4) . . ?
C91 C90 C95 120.0(4) . . ?
C19 C20 C15 119.5(3) . . ?
C93 C92 C91 120.1(4) . . ?
C122 C123 C124 120.7(5) . . ?
O30 C96 O31 127.1(4) . . ?
O30 C96 C93 116.8(4) . . ?
O31 C96 C93 116.1(4) . . ?
O16 C44 N6 122.9(3) . . ?
O16 C44 C45 120.5(3) . . ?
N6 C44 C45 116.6(3) . . ?
C128 C127 N15 118.4(4) . . ?
C128 C127 C132 119.3(4) . . ?
C132 C127 N15 122.2(4) . . ?
C54 C55 C58 120.3(4) . . ?
C56 C55 C58 121.7(4) . . ?
C56 C55 C54 117.9(4) . . ?
C130 C131 C132 121.2(4) . . ?
C34 C33 C36 120.7(4) . . ?
C34 C33 C32 119.4(4) . . ?
C32 C33 C36 119.8(4) . . ?
C46 C45 C44 123.9(3) . . ?
C46 C45 C50 119.4(3) . . ?
C50 C45 C44 116.5(3) . . ?
O10 C29 N5 123.8(3) . . ?
O10 C29 C17 120.8(3) . . ?
N5 C29 C17 115.4(3) . . ?
O7 C21 N4 124.4(3) . . ?
O7 C21 C19 119.1(3) . . ?
N4 C21 C19 116.4(3) . . ?
C122 C121 C120 120.7(4) . . ?
C13 C8 C7 121.3(4) . . ?
C13 C8 C9 118.9(4) . . ?
C9 C8 C7 119.8(4) . . ?
C11 C10 C9 120.7(5) . . ?
C45 C46 C47 120.6(3) . . ?
O5 C6 N2 125.1(9) . . ?
C112 C113 C114 119.2(3) . . ?
C71 C72 C73 119.7(5) . . ?
C16 C15 C20 120.6(3) . . ?
C16 C15 C14 123.1(3) . . ?
C20 C15 C14 115.8(3) . . ?
C68 C73 C72 120.2(5) . . ?
O25 C74 N9 123.2(3) . . ?
O25 C74 C75 120.8(3) . . ?
N9 C74 C75 116.0(3) . . ?
O17 C51 N7 123.1(4) . . ?
O17 C51 C47 119.7(4) . . ?
N7 C51 C47 117.2(3) . . ?
C76 C75 C74 122.1(3) . . ?
C76 C75 C80 120.5(3) . . ?
C80 C75 C74 117.1(3) . . ?
O8 C28 Cd3 60.0(2) . 1_656 ?
O8 C28 C25 119.1(4) . . ?
O9 C28 Cd3 62.0(2) . 1_656 ?
O9 C28 O8 121.8(4) . . ?
O9 C28 C25 119.1(4) . . ?
C25 C28 Cd3 175.3(3) . 1_656 ?
C76 C77 C78 119.4(3) . . ?
C76 C77 C89 124.7(3) . . ?
C78 C77 C89 115.9(3) . . ?
O6 C14 N3 123.5(3) . . ?
O6 C14 C15 120.0(3) . . ?
N3 C14 C15 116.5(3) . . ?
C25 C24 C23 121.6(4) . . ?
C27 C22 N4 117.0(3) . . ?
C27 C22 C23 119.5(3) . . ?
C23 C22 N4 123.6(3) . . ?
C79 C80 C75 119.5(3) . . ?
C31 C30 N5 122.4(3) . . ?
C35 C30 N5 118.3(3) . . ?
C35 C30 C31 119.3(4) . . ?
O26 C81 N10 124.5(4) . . ?
O26 C81 C79 120.5(4) . . ?
N10 C81 C79 115.0(3) . . ?
C30 C31 C32 119.7(4) . . ?
C24 C25 C28 120.1(4) . . ?
C24 C25 C26 118.9(4) . . ?
C26 C25 C28 120.9(4) . . ?
C11 C12 C13 120.5(4) . . ?
C84 C85 C88 119.7(4) . . ?
C86 C85 C84 119.0(4) . . ?
C86 C85 C88 121.3(4) . . ?
O35 C97 N13A 121.8(8) . . ?
O28 C88 Cd3 55.9(2) . 4_666 ?
O28 C88 O27 122.2(4) . . ?
O28 C88 C85 118.7(4) . . ?
O27 C88 Cd3 66.3(2) . 4_666 ?
O27 C88 C85 119.1(4) . . ?
C85 C88 Cd3 174.6(3) . 4_666 ?
C56 C57 C52 120.5(4) . . ?
C8 C9 C10 120.1(5) . . ?
O36 C104 C105 116.8(4) . . ?
O37 C104 O36 126.6(4) . . ?
O37 C104 C105 116.5(4) . . ?
C94 C93 C96 119.9(4) . . ?
C92 C93 C94 119.0(4) . . ?
C92 C93 C96 121.1(4) . . ?
O18 C58 Cd1 60.8(2) . 4_676 ?
O18 C58 O19 121.8(4) . . ?
O18 C58 C55 120.1(4) . . ?
O19 C58 Cd1 61.5(2) . 4_676 ?
O19 C58 C55 118.0(4) . . ?
C55 C58 Cd1 168.0(3) . 4_676 ?
C94 C95 C90 119.2(4) . . ?
C105 C106 C107 121.4(4) . . ?
O29 C89 N11 122.4(4) . . ?
O29 C89 C77 119.8(4) . . ?
N11 C89 C77 117.8(4) . . ?
O20 C59 N8 124.2(3) . . ?
O20 C59 C49 120.2(3) . . ?
N8 C59 C49 115.5(3) . . ?
O32 C101 N12 123.7(5) . . ?
C109 C108 N14 116.6(3) . . ?
C109 C108 C107 119.5(4) . . ?
C107 C108 N14 123.9(4) . . ?
C53 C52 N7 123.5(4) . . ?
C57 C52 N7 117.2(4) . . ?
C57 C52 C53 119.3(4) . . ?
C61 C60 N8 123.9(4) . . ?
C61 C60 C65 119.1(4) . . ?
C65 C60 N8 116.8(4) . . ?
C53 C54 C55 121.6(4) . . ?
C109 C110 C105 119.9(4) . . ?
C55 C56 C57 121.4(4) . . ?
C62 C61 C60 119.6(4) . . ?
C33 C32 C31 120.6(4) . . ?
C117 C112 C111 122.8(3) . . ?
C117 C112 C113 119.9(3) . . ?
C113 C112 C111 117.3(3) . . ?
C61 C62 C63 121.5(4) . . ?
C130 C129 C128 120.4(4) . . ?
C115 C114 C113 120.6(3) . . ?
C115 C114 C118 120.9(3) . . ?
C113 C114 C118 118.3(3) . . ?
C62 C63 C66 120.7(4) . . ?
C64 C63 C62 118.3(4) . . ?
C64 C63 C66 120.9(4) . . ?
C117 C116 C126 115.7(3) . . ?
C115 C116 C117 119.6(3) . . ?
C115 C116 C126 124.7(3) . . ?
C106 C105 C104 121.6(4) . . ?
C106 C105 C110 119.1(4) . . ?
C110 C105 C104 119.2(4) . . ?
C65 C64 C63 121.0(4) . . ?
O39 C118 N16 124.5(3) . . ?
O39 C118 C114 120.8(3) . . ?
N16 C118 C114 114.6(3) . . ?
C64 C65 C60 120.4(4) . . ?
C121 C120 C119 118.7(4) . . ?
O22 C66 C63 117.7(4) . . ?
O21 C66 O22 124.1(4) . . ?
O21 C66 C63 118.2(4) . . ?
C123 C122 C125 119.4(4) . . ?
C123 C122 C121 119.7(4) . . ?
C121 C122 C125 120.8(4) . . ?
O24 C67 Cd7 56.0(2) . . ?
O24 C67 O23 120.9(3) . . ?
O24 C67 C68 119.3(4) . . ?
O23 C67 Cd7 64.9(2) . . ?
O23 C67 C68 119.7(4) . . ?
C68 C67 Cd7 173.9(3) . . ?
C119 C124 C123 119.0(5) . . ?
C73 C68 C67 118.3(4) . . ?
C69 C68 C73 119.6(4) . . ?
C69 C68 C67 122.0(4) . . ?
O42 C126 N15 122.4(4) . . ?
O42 C126 C116 119.6(4) . . ?
N15 C126 C116 117.9(3) . . ?
C34 C35 C30 120.7(4) . . ?
C68 C69 C70 120.8(4) . . ?
C127 C128 C129 120.1(4) . . ?
C71 C70 C69 118.6(4) . . ?
C131 C130 C133 120.3(4) . . ?
C131 C130 C129 118.9(4) . . ?
C129 C130 C133 120.8(4) . . ?
C72 C71 N9 118.3(4) . . ?
C72 C71 C70 121.0(4) . . ?
C70 C71 N9 120.6(4) . . ?
C127 C132 C131 119.9(4) . . ?
C46 C47 C51 115.2(3) . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 C51 125.0(3) . . ?
C84 C83 C82 120.5(4) . . ?
C47 C48 C49 119.8(3) . . ?
C25 C26 C27 120.3(4) . . ?
C90 C91 C92 120.7(4) . . ?
C48 C49 C59 116.5(3) . . ?
C50 C49 C59 123.0(3) . . ?
C50 C49 C48 120.1(3) . . ?
C49 C50 C45 120.3(3) . . ?
O49 C157 C155 107.3(10) . . ?
O49 C157 C156 106.4(11) . . ?
C156 C157 C155 114.1(12) . . ?
O56 C167 C169 116.3(7) . . ?
O56 C167 C168 111.6(7) . . ?
C168 C167 C169 114.0(8) . . ?
O55 C165 C164 118.9(14) . . ?
O55 C165 C166 112.8(13) . . ?
C166 C165 C164 108.7(2) . . ?
O52 C153 C154 110.9(12) . . ?
O52 C153 C152 115.5(12) . . ?
C152 C153 C154 111.4(12) . . ?
C147 N21 C146 118.1(10) . . ?
C148 N21 C147 119.6(10) . . ?
C148 N21 C146 122.2(9) . . ?
O51 C150 C149 115.9(9) . . ?
O51 C150 C151 115.4(10) . . ?
C151 C150 C149 108.7(10) . . ?
O50 C148 N21 126.1(13) . . ?
C145 N19 C144 118.9(4) . . ?
C145 N19 C143 120.2(5) . . ?
C143 N19 C144 120.9(6) . . ?
O57 C145 N19 123.7(4) . . ?
O54 C162 C161 107.8(12) . . ?
O54 C162 C163 114.6(11) . . ?
C163 C162 C161 104.0(13) . . ?
C137 N22 C138 127.9(11) . . ?
C139 N22 C138 112.6(9) . . ?
C139 N22 C137 119.4(9) . . ?
O47 C139 N22 126.6(7) . . ?
C160 N20B C158 122.6(6) . . ?
C160 N20B C159 120.9(7) . . ?
C159 N20B C158 116.3(7) . . ?
O53 C160 N20B 124.1(6) . . ?
C141 N18 C140 120.3(6) . . ?
C142 N18 C140 119.9(5) . . ?
C142 N18 C141 119.7(5) . . ?
O48 C142 N18 123.0(4) . . ?
O3 Cd5B O43 128.5(2) . 1_566 ?
O45 Cd5B O3 95.51(17) 1_566 . ?
O45 Cd5B O43 88.80(15) 1_566 1_566 ?
O4 Cd5B O3 91.5(3) . . ?
O4 Cd5B O45 172.5(3) . 1_566 ?
O4 Cd5B O43 84.7(3) . 1_566 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.070 0.000 0.000 474.8 129.1 ?
2 -0.097 0.288 0.149 770.8 190.6 ?
3 0.403 0.212 0.649 770.8 189.3 ?
4 -0.028 0.500 0.500 474.8 129.1 ?
5 0.097 0.712 0.851 770.8 184.7 ?
6 -0.403 0.788 0.351 770.8 186.0 ?
7 0.231 0.069 0.544 8.0 0.1 ?
8 0.269 0.569 0.956 8.0 0.0 ?
9 0.731 0.431 0.044 8.0 0.0 ?
10 0.769 0.931 0.456 8.0 0.0 ?


_olex2_submission_original_sample_id xstr1347
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.865
_oxdiff_exptl_absorpt_empirical_full_min 0.728
####################################################################### 
# 
# 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_xstr1386_auto
_database_code_depnum_ccdc_archive 'CCDC 2243762'
loop_
_audit_author_name
_audit_author_address
'Faiza Habib'
;University college London
United Kingdom
;
_audit_update_record             
;
2023-06-12 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        xstr1386
_chemical_formula_moiety         
'C153.5 H114 Cd6.9 N25 O38.9, 2.25(C3 H6 O), 0.5(C3 H7 N O)'
_chemical_formula_sum            'C161.75 H131 Cd6.90 N25.50 O41.65'
_chemical_formula_weight         3873.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cd7C130H110N20O30
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9412(2)
_cell_length_b                   42.7238(4)
_cell_length_c                   33.8725(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.6969(14)
_cell_angle_gamma                90
_cell_volume                     21577.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66192
_cell_measurement_temperature    156(9)
_cell_measurement_theta_max      73.4820
_cell_measurement_theta_min      3.6880
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.320
_exptl_absorpt_coefficient_mu    5.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7778
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            170414
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.517
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      156(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.10 -18.00   0.30    0.80    --  -42.62 -38.00 -90.00  307
  2  ω    -67.00  30.20   0.30    0.80    --  -42.62  38.00  90.00  324
  3  ω    -85.00 -58.00   0.30    0.80    --  -42.62 125.00 120.00   90
  4  ω    -71.00  30.10   0.30    0.80    --  -42.62  57.00-150.00  337
  5  ω      9.00  34.80   0.30    0.80    --   42.62 -99.00-180.00   86
  6  ω     53.00  96.20   0.30    0.80    --   42.62-125.00   0.00  144
  7  ω     32.00 123.20   0.30    3.17    --  106.06 -30.00-180.00  304
  8  ω     47.00 111.20   0.30    3.17    --  106.06-125.00-180.00  214
  9  ω     47.00 109.10   0.30    3.17    --  106.06 -45.00   0.00  207
 10  ω     28.00 152.20   0.30    3.17    --  106.06 -15.00   0.00  414
 11  ω     24.80 107.00   0.30    3.17    --  106.06 -94.00-150.00  274
 12  ω     27.00 102.00   0.30    3.17    --  106.06 -94.00  30.00  250
 13  ω    128.00 158.00   0.30    3.17    --  106.06  77.00-180.00  100
 14  ω     80.00 107.00   0.30    3.17    --  106.06 -94.00  60.00   90
 15  ω     55.00  80.20   0.30    3.17    --  106.06-125.00 -60.00   84
 16  ω     34.00  80.20   0.30    3.17    --  106.06-125.00-150.00  154
 17  ω     29.00 107.00   0.30    3.17    --  106.06 -94.00 -30.00  260
 18  ω     76.00 107.20   0.30    3.17    --  106.06-107.00-150.74  104
 19  ω     83.00 170.00   0.30    3.17    --  106.06  45.00   0.00  290
 20  ω     56.00 107.00   0.30    3.17    --  106.06-105.00 -52.54  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0109497000
_diffrn_orient_matrix_UB_12      -0.0181455000
_diffrn_orient_matrix_UB_13      -0.0393241000
_diffrn_orient_matrix_UB_21      0.1014681000
_diffrn_orient_matrix_UB_22      -0.0068544000
_diffrn_orient_matrix_UB_23      0.0024641000
_diffrn_orient_matrix_UB_31      -0.0163779000
_diffrn_orient_matrix_UB_32      -0.0303722000
_diffrn_orient_matrix_UB_33      0.0229421000
_diffrn_oxdiff_digest_frames     
;
0136228bbbbfbfe5db2f6998b9e27c2697000295d5b
;
_diffrn_oxdiff_digest_hkl        
;
017959c8f45ee36fedefc7fba22ae9d76e914c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                37419
_reflns_number_total             42834
_reflns_odcompleteness_completeness 99.96
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.939
_refine_diff_density_min         -2.327
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.000084(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2063
_refine_ls_number_reflns         42834
_refine_ls_number_restraints     358
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.1101
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1189P)²+241.4091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2867
_refine_ls_wR_factor_ref         0.2931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H,H) groups, All C(H) groups, All N(H) groups, All N(H,H) groups, All
  N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cd7-O17
 2.5 with sigma of 0.02
 C174-C175 = C175-C176
 1.54 with sigma of 0.02
 O43-C175
 1.2 with sigma of 0.02
 C171-C172 = C172-C173
 1.54 with sigma of 0.02
 O42-C172
 1.2 with sigma of 0.02
 C169-C168 = C170-C168
 1.54 with sigma of 0.02
 O41-C168
 1.2 with sigma of 0.02
 N29-C163 = N29-C162
 1.45 with sigma of 0.002
 N29-C164
 1.34 with sigma of 0.002
 O44-C164
 1.23 with sigma of 0.002
 C25-N2
 2.3 with sigma of 0.002
 C176-C175 = C175-C174 = C172-C171 = C173-C172 = C169-C168 = C170-C168 = C167-
 C165 = C166-C165
 1.54 with sigma of 0.002
 O43-C175 = O42-C172 = O41-C168 = O40-C165
 1.23 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
O41 \\sim C168 \\sim C169 \\sim C170 \\sim C165 \\sim O40 \\sim C167 \\sim
C166: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
N22 \\sim C99: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
N21 \\sim C101 \\sim C100 \\sim C99 \\sim C98 \\sim C97 \\sim N22: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C176) \\sim Ueq, Uanis(C175) \\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(O43)
\\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C171) \\sim Ueq,
Uanis(O42) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C170) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C169) \\sim Ueq, Uanis(O41)
\\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(O40) \\sim Ueq,
Uanis(C167) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C163) \\sim Ueq, Uanis(N29) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C162)
\\sim Ueq, Uanis(O44) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(N14B) \\sim Ueq, Uanis(N15B) \\sim Ueq, Uanis(N15A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C28) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(N2) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N14A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N12) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(N13) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N10) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1B) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uiso(C98) = Uiso(C97) = Uiso(C100) = Uiso(C101) = Uiso(C99)
Uanis(C61A) = Uanis(C60A) = Uanis(C59A) = Uanis(C58A) = Uanis(C57A)
Uanis(C61B) = Uanis(C60B) = Uanis(C59A) = Uanis(C58B) = Uanis(C57B)
Uanis(C22) = Uanis(C21)
Uanis(C21) = Uanis(C22)
Uanis(C67B) = Uanis(C67A) = Uanis(O13A) = Uanis(O13B)
Uanis(C65) = Uanis(C66) = Uanis(N16) = Uanis(C62) = Uanis(C63) = Uanis(C64) =
Uanis(N17)
Uanis(O11A) = Uanis(O11B)
Uanis(O2) = Uanis(O1)
Uanis(C1) = Uanis(O8) = Uanis(O7)
Uanis(N8) = Uanis(C51) = Uanis(C50) = Uanis(C49) = Uanis(C48) = Uanis(C47) =
Uanis(N9)
Uanis(N12) = Uanis(C52) = Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56) =
Uanis(N13)
Uanis(N1) = Uanis(C24) = Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C28) =
Uanis(N2)
Uanis(N10) = Uanis(C46) = Uanis(C45) = Uanis(C44) = Uanis(C43) = Uanis(C42) =
Uanis(N11)
Uiso(N22) = Uiso(C99) = Uiso(C98) = Uiso(C97) = Uiso(N21) = Uiso(C101) =
Uiso(C100)
4. Others
 Fixed Sof: Cd5A(0.65) Cd5B(0.35) Cd7(0.9) O11A(0.6) O11B(0.4) O13A(0.5)
 O13B(0.4) N1(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5) C27(0.5)
 H27(0.5) C28(0.5) H28(0.5) N2(0.5) H2A(0.5) H2B(0.5) N9(0.5) H9A(0.5) H9B(0.5)
 H9C(0.5) N12(0.5) C56(0.5) H56(0.5) C55(0.5) H55(0.5) C54(0.5) C53(0.5)
 H53(0.5) C52(0.5) H52(0.5) N13(0.5) H13A(0.5) H13B(0.5) N14A(0.5) N14B(0.5)
 N15A(0.5) H15A(0.5) H15B(0.5) H15C(0.5) N15B(0.5) H15D(0.5) H15E(0.5)
 C1A(0.25) H1A(0.25) C1B(0.25) H1B(0.25) C51(0.5) H51(0.5) C50(0.5) H50(0.5)
 C49(0.5) C48(0.5) H48(0.5) C47(0.5) H47(0.5) N8(0.5) C57A(0.5) H57A(0.5)
 C57B(0.5) H57B(0.5) C58A(0.5) H58A(0.5) C58B(0.5) H58B(0.5) C59A(0.5)
 C59B(0.5) C60A(0.5) H60A(0.5) C60B(0.5) H60B(0.5) C61A(0.5) H61A(0.5)
 C61B(0.5) H61B(0.5) C67A(0.6) C67B(0.4) C159(0.75) H159(0.75) C160(0.75)
 H160(0.75) O40(0.5) C165(0.5) C166(0.5) H16G(0.5) H16H(0.5) H16I(0.5)
 C167(0.5) H16J(0.5) H16K(0.5) H16L(0.5) O41(0.5) C168(0.5) C169(0.5) H16M(0.5)
 H16N(0.5) H16O(0.5) C170(0.5) H17C(0.5) H17D(0.5) H17E(0.5) O42(0.75)
 C171(0.75) H17F(0.75) H17G(0.75) H17H(0.75) C172(0.75) C173(0.75) H17I(0.75)
 H17J(0.75) H17K(0.75) O43(0.5) C174(0.5) H17L(0.5) H17M(0.5) H17N(0.5)
 C175(0.5) C176(0.5) H17O(0.5) H17P(0.5) H17Q(0.5) O44(0.5) N29(0.5) C162(0.5)
 H16A(0.5) H16B(0.5) H16C(0.5) C163(0.5) H16D(0.5) H16E(0.5) H16F(0.5)
 C164(0.5) H164(0.5)
 Fixed Uiso: H9A(0.08997) N21(0.10391) C101(0.10391) C100(0.10391)
 C99(0.10391) C98(0.10391) C97(0.10391) N22(0.10391)
5.a Rotating group:
 N2(H2A,H2B), N4(H4A,H4B), N13(H13A,H13B), N15B(H15D,H15E), N17(H17A,H17B)
5.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C27(H27), C28(H28), N5(H5), N6(H6), N7(H7), C56(H56),
 C55(H55), C53(H53), C52(H52), N18(H18), N19(H19), N20(H20), C101(H101),
 C100(H100), C98(H98), C97(H97), N23(H23), N24(H24A), N25(H25A), N26(H26),
 N27(H27A), N28(H28A), C1(H1), C1A(H1A), C1B(H1B), C4(H4), C5(H5A), C7(H7A),
 C8(H8), C11(H11), C13(H13), C15(H15), C18(H18A), C19(H19A), C21(H21), C22(H22),
  C29(H29), C30(H30), C32(H32), C33(H33), C36(H36), C37(H37), C39(H39),
 C40(H40), C45(H45), C43(H43), C42(H42), C46(H46), C51(H51), C50(H50), C48(H48),
  C47(H47), C57A(H57A), C57B(H57B), C58A(H58A), C58B(H58B), C60A(H60A),
 C60B(H60B), C61A(H61A), C61B(H61B), C62(H62), C63(H63), C65(H65), C66(H66),
 C69(H69), C70(H70), C72(H72), C73(H73), C76(H76), C78(H78), C80(H80), C83(H83),
  C84(H84), C86(H86), C87(H87), C91(H91), C92(H92), C94(H94), C95(H95),
 C104(H104), C105(H105), C107(H107), C108(H108), C111(H111), C113(H113),
 C115(H115), C118(H118), C119(H119), C121(H121), C122(H122), C126(H126),
 C127(H127), C129(H129), C130(H130), C134(H134), C135(H135), C137(H137),
 C138(H138), C141(H141), C143(H143), C145(H145), C148(H148), C149(H149),
 C151(H151), C152(H152), C156(H156), C157(H157), C159(H159), C160(H160),
 C164(H164)
5.c Fitted hexagon refined as free rotating group:
 N1(C24,C25,C26,C27,C28), N12(C56,C55,C54,C53,C52), N21(C101,C100,C99,C98,C97),
  C45(C44,C43,C42,N10,C46), C51(C50,C49,C48,C47,N8)
5.d X=CH2 refined with riding coordinates:
 N11(H11A,H11B)
5.e Idealised Me refined as rotating group:
 N9(H9A,H9B,H9C), N15A(H15A,H15B,H15C), N22(H22A,H22B,H22C), C166(H16G,H16H,
 H16I), C167(H16J,H16K,H16L), C169(H16M,H16N,H16O), C170(H17C,H17D,H17E),
 C171(H17F,H17G,H17H), C173(H17I,H17J,H17K), C174(H17L,H17M,H17N), C176(H17O,
 H17P,H17Q), C162(H16A,H16B,H16C), C163(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.16716(5) 0.90227(2) 0.42893(2) 0.05444(19) Uani 1 1 d . . . . .
Cd2 Cd -0.03995(5) 0.85883(2) 0.44811(2) 0.04717(17) Uani 1 1 d . . . . .
Cd3 Cd 0.26832(5) 0.59639(2) -0.09236(2) 0.05172(19) Uani 1 1 d . . . . .
Cd4 Cd 0.03358(5) 0.42312(2) 0.41633(2) 0.04699(17) Uani 1 1 d . . . . .
Cd5A Cd 0.17839(10) 0.38494(3) 0.34048(3) 0.0592(3) Uani 0.65 1 d . . P A 1
Cd5B Cd 0.22533(17) 0.39008(5) 0.36835(9) 0.0667(6) Uani 0.35 1 d . . P A 2
Cd6 Cd 0.07054(5) 0.34137(2) 0.41756(2) 0.05206(19) Uani 1 1 d . . . . .
Cd7 Cd 0.32411(6) 0.13151(2) -0.11058(2) 0.04876(19) Uani 0.9 1 d D . P B 1
O1 O 0.0503(7) 0.82875(18) 0.4148(3) 0.0829(19) Uani 1 1 d . . . C 1
O2 O 0.1753(6) 0.85465(18) 0.4061(3) 0.0829(19) Uani 1 1 d . . . D 1
O3 O 0.3514(7) 0.74057(18) 0.2835(3) 0.082(3) Uani 1 1 d . . . . .
O4 O 0.3997(4) 0.67100(14) 0.16118(17) 0.0460(14) Uani 1 1 d . . . . .
O5 O 0.2083(6) 0.60993(18) -0.0336(2) 0.068(2) Uani 1 1 d . . . . .
O6 O 0.3561(5) 0.60558(14) -0.02884(17) 0.0504(15) Uani 1 1 d . . . . .
O7 O 0.5104(6) 0.5978(2) -0.0829(3) 0.0860(18) Uani 1 1 d . . . . .
O8 O 0.3908(6) 0.5738(2) -0.1128(3) 0.0860(18) Uani 1 1 d . . . . .
O9 O 0.2679(7) 0.60654(19) 0.3381(2) 0.082(3) Uani 1 1 d . . . . .
O10 O 0.0991(6) 0.46299(15) 0.3863(2) 0.0643(19) Uani 1 1 d . . . . .
O11A O 0.1650(16) 0.4381(4) 0.3384(5) 0.089(6) Uani 0.6 1 d . . P A 1
O11B O 0.209(2) 0.4413(6) 0.3579(7) 0.089(6) Uani 0.4 1 d . . P A 2
O12 O 0.0680(5) 0.38299(13) 0.37888(17) 0.0524(16) Uani 1 1 d . . . . .
O13A O 0.1681(14) 0.3298(3) 0.3407(5) 0.074(4) Uani 0.5 1 d . . P A 1
O13B O 0.2324(18) 0.3374(4) 0.3545(6) 0.074(4) Uani 0.4 1 d . . P A 2
O14 O 0.1552(6) 0.30333(16) 0.3941(2) 0.066(2) Uani 1 1 d . . . . .
O15 O 0.3889(5) 0.17042(14) 0.33803(16) 0.0530(16) Uani 1 1 d . . . . .
O16 O 0.3780(5) 0.17182(13) 0.15315(18) 0.0491(15) Uani 1 1 d . . . . .
O17 O 0.4610(6) 0.12027(14) -0.05132(18) 0.064(2) Uani 1 1 d D . . . .
O18 O 0.3220(6) 0.1319(2) -0.0451(2) 0.080(2) Uani 1 1 d . . . . .
O19 O 0.5176(8) 0.05366(16) 0.24482(19) 0.086(3) Uani 1 1 d . . . . .
O20 O 0.7127(7) -0.04376(18) 0.4162(2) 0.086(3) Uani 1 1 d . . . . .
O21 O 0.6902(7) -0.06765(17) 0.3601(3) 0.079(3) Uani 1 1 d . . . . .
O22 O 0.3991(5) 0.08316(15) -0.1277(2) 0.0595(18) Uani 1 1 d . . . . .
O23 O 0.2533(6) 0.08726(18) -0.1346(4) 0.096(3) Uani 1 1 d . . . . .
O24 O 0.4043(4) -0.07791(14) -0.15427(18) 0.0478(14) Uani 1 1 d . . . . .
O25 O 0.2294(8) -0.17109(18) -0.3130(2) 0.087(3) Uani 1 1 d . . . . .
O26 O 0.1510(8) -0.0972(2) -0.5058(2) 0.092(3) Uani 1 1 d . . . . .
O27 O 0.0555(5) -0.13649(19) -0.4981(2) 0.066(2) Uani 1 1 d . . . . .
O28 O 0.3985(6) -0.19477(16) -0.1454(2) 0.071(2) Uani 1 1 d . . . . .
O29 O 0.3485(6) -0.35522(15) -0.1032(2) 0.064(2) Uani 1 1 d . . . . .
O30 O 0.2088(6) -0.35890(16) -0.1237(3) 0.079(3) Uani 1 1 d . . . . .
O31 O -0.3161(7) 0.1313(2) -0.0483(3) 0.100(4) Uani 1 1 d . . . . .
O32 O -0.3568(5) 0.08276(17) -0.03407(19) 0.0607(18) Uani 1 1 d . . . . .
O33 O -0.1197(6) 0.07526(16) 0.1491(2) 0.073(2) Uani 1 1 d . . . . .
O34 O 0.0276(8) 0.09464(17) 0.3255(2) 0.086(3) Uani 1 1 d . . . . .
O35 O 0.1616(8) -0.04249(19) 0.4204(3) 0.097(3) Uani 1 1 d . . . . .
O36 O 0.1745(7) -0.07162(18) 0.3677(2) 0.078(2) Uani 1 1 d . . . . .
O37 O -0.1122(5) 0.20882(14) 0.2250(2) 0.0607(19) Uani 1 1 d . . . . .
O38 O -0.0672(5) 0.32587(16) 0.3877(2) 0.0612(18) Uani 1 1 d . . . . .
O39 O -0.1354(10) 0.3412(2) 0.3317(3) 0.115(5) Uani 1 1 d . . . . .
N1 N 0.3140(14) 0.9072(7) 0.4496(8) 0.142(5) Uani 0.5 1 d . U P D .
C24 C 0.3910(18) 0.8930(6) 0.4373(8) 0.142(5) Uani 0.5 1 d G U P . .
H24 H 0.386215 0.875588 0.419722 0.170 Uiso 0.5 1 calc R . P D .
C25 C 0.4750(15) 0.9041(6) 0.4505(8) 0.142(5) Uani 0.5 1 d DG U P D .
H25 H 0.527662 0.894344 0.442075 0.170 Uiso 0.5 1 calc R . P . .
C26 C 0.4821(16) 0.9295(6) 0.4762(8) 0.142(5) Uani 0.5 1 d G U P . .
C27 C 0.405(2) 0.9438(6) 0.4885(8) 0.142(5) Uani 0.5 1 d G U P D .
H27 H 0.409913 0.961125 0.506073 0.170 Uiso 0.5 1 calc R . P . .
C28 C 0.3211(17) 0.9326(6) 0.4753(8) 0.142(5) Uani 0.5 1 d G U P . .
H28 H 0.268464 0.942370 0.483720 0.170 Uiso 0.5 1 calc R . P D .
N2 N 0.570(2) 0.9390(8) 0.4837(10) 0.142(5) Uani 0.5 1 d D U P D .
H2A H 0.582140 0.960718 0.486078 0.170 Uiso 0.5 1 d GR . P . .
H2B H 0.590012 0.931988 0.508920 0.170 Uiso 0.5 1 d GR . P . .
N3 N -0.1034(6) 0.81758(19) 0.4788(2) 0.0531(19) Uani 1 1 d . . . . .
N4 N -0.2183(11) 0.7406(3) 0.5350(4) 0.099(4) Uani 1 1 d . . . . .
H4A H -0.188996 0.736030 0.557606 0.119 Uiso 1 1 d GR . . . .
H4B H -0.274203 0.745469 0.539320 0.119 Uiso 1 1 d GR . . . .
N5 N 0.2420(6) 0.7226(2) 0.3212(3) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.214697 0.705295 0.327762 0.079 Uiso 1 1 calc R . . . .
N6 N 0.2785(7) 0.6382(2) 0.1511(3) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.234210 0.629302 0.162831 0.077 Uiso 1 1 calc R . . . .
N7 N 0.2365(7) 0.57739(18) 0.2836(3) 0.062(2) Uani 1 1 d . . . . .
H7 H 0.234103 0.577059 0.257600 0.075 Uiso 1 1 calc R . . . .
N9 N 0.433(2) 0.3776(6) 0.1923(7) 0.104(4) Uani 0.5 1 d . . P . .
H9A H 0.400484 0.378828 0.168821 0.090 Uiso 0.5 1 calc GR . P . .
H9B H 0.458838 0.358278 0.194833 0.108 Uiso 0.5 1 calc GR . P . .
H9C H 0.477188 0.392421 0.193155 0.108 Uiso 0.5 1 calc GR . P . .
N11 N -0.0876(16) 0.3878(6) 0.1820(7) 0.191(4) Uani 1 1 d . U . A 1
H11A H -0.101623 0.406065 0.171258 0.229 Uiso 1 1 calc R . . A 1
H11B H -0.099790 0.370455 0.168698 0.229 Uiso 1 1 calc R . . A 1
N12 N 0.2994(17) 0.3854(8) 0.3866(7) 0.144(5) Uani 0.5 1 d . U P . .
C56 C 0.324(2) 0.4134(6) 0.4051(9) 0.144(5) Uani 0.5 1 d G U P A .
H56 H 0.298463 0.432519 0.395726 0.172 Uiso 0.5 1 calc R . P . .
C55 C 0.387(2) 0.4133(6) 0.4374(9) 0.144(5) Uani 0.5 1 d G U P A .
H55 H 0.403493 0.432465 0.450044 0.172 Uiso 0.5 1 calc R . P . .
C54 C 0.4241(19) 0.3853(8) 0.4511(8) 0.144(5) Uani 0.5 1 d G U P A .
C53 C 0.399(2) 0.3573(6) 0.4326(9) 0.144(5) Uani 0.5 1 d G U P A .
H53 H 0.425030 0.338150 0.441964 0.172 Uiso 0.5 1 calc R . P . .
C52 C 0.337(2) 0.3573(6) 0.4003(9) 0.144(5) Uani 0.5 1 d G U P A .
H52 H 0.320000 0.338203 0.387645 0.172 Uiso 0.5 1 calc R . P . .
N13 N 0.495(3) 0.3893(9) 0.4829(12) 0.144(5) Uani 0.5 1 d . U P . .
H13A H 0.480624 0.385480 0.513677 0.172 Uiso 0.5 1 d GR . P A .
H13B H 0.554732 0.372104 0.487283 0.172 Uiso 0.5 1 d GR . P . .
N14A N -0.0545(11) 0.4585(4) 0.4458(5) 0.043(4) Uani 0.5 1 d . U P E 1
N14B N -0.0346(14) 0.4537(5) 0.4581(6) 0.058(5) Uani 0.5 1 d . U P E 2
N15A N -0.2058(17) 0.5197(6) 0.5124(7) 0.083(6) Uani 0.5 1 d . U P E 1
H15A H -0.258147 0.524836 0.498740 0.099 Uiso 0.5 1 calc GR . P E 1
H15B H -0.173766 0.537374 0.518314 0.099 Uiso 0.5 1 calc GR . P E 1
H15C H -0.217806 0.509660 0.535143 0.099 Uiso 0.5 1 calc GR . P E 1
N15B N -0.1754(18) 0.5144(7) 0.5328(9) 0.096(8) Uani 0.5 1 d . U P E 2
H15D H -0.184094 0.502331 0.553694 0.115 Uiso 0.5 1 d GR . P E 2
H15E H -0.144005 0.532518 0.539106 0.115 Uiso 0.5 1 d GR . P E 2
N16 N 0.0442(11) 0.3129(3) 0.4706(4) 0.1024(19) Uani 1 1 d . . . . .
N17 N -0.0371(11) 0.2862(3) 0.5830(3) 0.1024(19) Uani 1 1 d . . . . .
H17A H -0.057142 0.266810 0.583595 0.123 Uiso 1 1 d GR . . . .
H17B H 0.010182 0.288203 0.599731 0.123 Uiso 1 1 d GR . . . .
N18 N 0.3941(6) 0.21021(15) 0.2946(2) 0.0462(18) Uani 1 1 d . . . . .
H18 H 0.420071 0.216102 0.273241 0.055 Uiso 1 1 calc R . . . .
N19 N 0.4571(5) 0.12812(15) 0.13772(19) 0.0389(15) Uani 1 1 d . . . . .
H19 H 0.491282 0.113051 0.148056 0.047 Uiso 1 1 calc R . . . .
N20 N 0.5440(6) 0.06806(16) 0.3090(2) 0.0489(18) Uani 1 1 d . . . . .
H20 H 0.538957 0.083786 0.325509 0.059 Uiso 1 1 calc R . . . .
N21 N 0.1992(6) 0.1617(2) -0.1129(3) 0.104 Uiso 1 1 d . U . . .
C101 C 0.1425(7) 0.1631(2) -0.1470(3) 0.104 Uiso 1 1 d G U . B .
H101 H 0.150918 0.149062 -0.168261 0.125 Uiso 1 1 calc R . . . .
C100 C 0.0734(7) 0.1849(3) -0.1501(3) 0.104 Uiso 1 1 d G U . B .
H100 H 0.034652 0.185821 -0.173433 0.125 Uiso 1 1 calc R . . . .
C99 C 0.0610(6) 0.2054(2) -0.1190(3) 0.104 Uiso 1 1 d G U . B .
C98 C 0.1177(8) 0.2040(2) -0.0849(3) 0.104 Uiso 1 1 d G U . B .
H98 H 0.109274 0.218001 -0.063650 0.125 Uiso 1 1 calc R . . . .
C97 C 0.1868(7) 0.1822(3) -0.0818(3) 0.104 Uiso 1 1 d G U . B .
H97 H 0.225540 0.181242 -0.058478 0.125 Uiso 1 1 calc R . . . .
N22 N -0.0092(9) 0.2294(3) -0.1174(4) 0.104 Uiso 1 1 d . U . . .
H22A H -0.035556 0.232508 -0.142077 0.125 Uiso 1 1 calc GR . . B .
H22B H 0.015761 0.247684 -0.108244 0.125 Uiso 1 1 calc GR . . . .
H22C H -0.051233 0.223001 -0.100890 0.125 Uiso 1 1 calc GR . . . .
N23 N 0.2910(6) -0.05429(17) -0.1904(3) 0.070(3) Uani 1 1 d . . . . .
H23 H 0.245377 -0.057703 -0.207625 0.084 Uiso 1 1 calc R . . . .
N24 N 0.2797(6) -0.21892(16) -0.1796(2) 0.0519(19) Uani 1 1 d . . . . .
H24A H 0.236054 -0.215337 -0.197737 0.062 Uiso 1 1 calc R . . . .
N25 N 0.2138(6) -0.1189(2) -0.3203(2) 0.057(2) Uani 1 1 d . . . . .
H25A H 0.214440 -0.100823 -0.307864 0.068 Uiso 1 1 calc R . . . .
N26 N 0.0455(6) 0.05536(17) 0.2822(2) 0.0524(19) Uani 1 1 d . . . . .
H26 H 0.040018 0.050241 0.256974 0.063 Uiso 1 1 calc R . . . .
N27 N -0.0282(6) 0.20336(15) 0.2826(2) 0.0481(18) Uani 1 1 d . . . . .
H27A H 0.007183 0.190308 0.296315 0.058 Uiso 1 1 calc R . . . .
N28 N -0.1282(7) 0.12412(18) 0.1246(2) 0.061(2) Uani 1 1 d . . . . .
H28A H -0.110787 0.143519 0.129228 0.073 Uiso 1 1 calc R . . . .
C1 C 0.4713(9) 0.5797(3) -0.1081(4) 0.0860(18) Uani 1 1 d . . . . .
H1 H 0.508884 0.569309 -0.125491 0.103 Uiso 1 1 calc R . . . .
C1A C -0.126(3) 0.2514(11) 0.2869(15) 0.066(10) Uani 0.25 1 d . U P F 2
H1A H -0.167699 0.242279 0.268105 0.079 Uiso 0.25 1 calc R . P F 2
C1B C -0.145(4) 0.2807(13) 0.3037(16) 0.073(11) Uani 0.25 1 d . U P F 2
H1B H -0.198798 0.292200 0.297876 0.088 Uiso 0.25 1 calc R . P F 2
C2 C 0.2827(7) 0.6113(2) -0.0129(3) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.2835(7) 0.6190(2) 0.0295(3) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.2048(8) 0.6242(4) 0.0464(4) 0.085(4) Uani 1 1 d . . . . .
H4 H 0.150270 0.623583 0.030340 0.101 Uiso 1 1 calc R . . . .
C5 C 0.2020(8) 0.6305(4) 0.0864(4) 0.084(4) Uani 1 1 d . . . . .
H5A H 0.146349 0.633472 0.097940 0.101 Uiso 1 1 calc R . . . .
C6 C 0.2852(7) 0.6324(3) 0.1102(3) 0.056(2) Uani 1 1 d . . . . .
C7 C 0.3637(7) 0.6275(3) 0.0928(3) 0.060(3) Uani 1 1 d . . . . .
H7A H 0.419195 0.628328 0.108088 0.072 Uiso 1 1 calc R . . . .
C8 C 0.3619(7) 0.6213(3) 0.0523(3) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.417011 0.618535 0.040272 0.073 Uiso 1 1 calc R . . . .
C9 C 0.3369(7) 0.6567(2) 0.1733(3) 0.049(2) Uani 1 1 d . . . . .
C10 C 0.3170(6) 0.6574(2) 0.2154(3) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.2956(6) 0.6305(2) 0.2365(3) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.288814 0.611120 0.222805 0.058 Uiso 1 1 calc R . . . .
C12 C 0.2839(6) 0.6314(2) 0.2773(3) 0.0453(19) Uani 1 1 d . . . . .
C13 C 0.2901(7) 0.6606(2) 0.2961(3) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.284188 0.661584 0.323840 0.063 Uiso 1 1 calc R . . . .
C14 C 0.3045(6) 0.6880(2) 0.2759(3) 0.048(2) Uani 1 1 d . . . . .
C15 C 0.3213(6) 0.6862(2) 0.2355(3) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.335849 0.704676 0.221729 0.057 Uiso 1 1 calc R . . . .
C16 C 0.3030(7) 0.7198(2) 0.2946(3) 0.055(2) Uani 1 1 d . . . . .
C17 C 0.2164(8) 0.7504(2) 0.3401(4) 0.065(3) Uani 1 1 d . . . . .
C18 C 0.1359(9) 0.7505(3) 0.3560(5) 0.087(4) Uani 1 1 d . . . . .
H18A H 0.098791 0.732514 0.353418 0.105 Uiso 1 1 calc R . . . .
C19 C 0.1061(9) 0.7766(3) 0.3761(6) 0.105(6) Uani 1 1 d . . . . .
H19A H 0.048920 0.776160 0.386886 0.127 Uiso 1 1 calc R . . . .
C20 C 0.1587(8) 0.8029(3) 0.3806(4) 0.065(3) Uani 1 1 d . . . . .
C21 C 0.2354(12) 0.8017(4) 0.3639(8) 0.161(8) Uani 1 1 d . . . . .
H21 H 0.271764 0.819934 0.366136 0.194 Uiso 1 1 calc R . . . .
C22 C 0.2690(12) 0.7767(4) 0.3435(8) 0.161(8) Uani 1 1 d . . . . .
H22 H 0.325770 0.777715 0.332404 0.194 Uiso 1 1 calc R . . . .
C23 C 0.1239(8) 0.8309(2) 0.4014(3) 0.060(3) Uani 1 1 d . . . . .
C29 C -0.0554(10) 0.7988(3) 0.5040(4) 0.077(3) Uani 1 1 d . . . . .
H29 H 0.006543 0.803494 0.508548 0.093 Uiso 1 1 calc R . . . .
C30 C -0.0871(12) 0.7738(4) 0.5238(5) 0.099(5) Uani 1 1 d . . . . .
H30 H -0.048118 0.761787 0.541193 0.119 Uiso 1 1 calc R . . . .
C31 C -0.1778(11) 0.7660(3) 0.5181(4) 0.078(4) Uani 1 1 d . . . . .
C32 C -0.2299(12) 0.7848(4) 0.4931(5) 0.101(5) Uani 1 1 d . . . . .
H32 H -0.292322 0.780777 0.488867 0.121 Uiso 1 1 calc R . . . .
C33 C -0.1913(11) 0.8094(3) 0.4743(4) 0.091(4) Uani 1 1 d . . . . .
H33 H -0.229199 0.821707 0.456826 0.109 Uiso 1 1 calc R . . . .
C34 C 0.2624(7) 0.6048(2) 0.3030(3) 0.054(2) Uani 1 1 d . . . . .
C35 C 0.2138(8) 0.5499(2) 0.3040(3) 0.055(2) Uani 1 1 d . . . . .
C36 C 0.2360(10) 0.5224(3) 0.2858(4) 0.080(4) Uani 1 1 d . . . . .
H36 H 0.266241 0.522599 0.261933 0.096 Uiso 1 1 calc R . . . .
C37 C 0.2129(10) 0.4948(2) 0.3032(4) 0.080(4) Uani 1 1 d . . . . .
H37 H 0.226762 0.475606 0.290666 0.096 Uiso 1 1 calc R . . . .
C38 C 0.1696(8) 0.4938(2) 0.3387(3) 0.060(3) Uani 1 1 d . . . . .
C39 C 0.1432(8) 0.5218(2) 0.3548(3) 0.060(3) Uani 1 1 d . . . . .
H39 H 0.110068 0.522002 0.377841 0.072 Uiso 1 1 calc R . . . .
C40 C 0.1652(8) 0.5493(2) 0.3372(3) 0.062(3) Uani 1 1 d . . . . .
H40 H 0.146442 0.568465 0.348179 0.075 Uiso 1 1 calc R . . . .
C41 C 0.1494(9) 0.4630(2) 0.3573(4) 0.068(3) Uani 1 1 d . . . . .
C45 C -0.0129(14) 0.3580(5) 0.2353(7) 0.191(4) Uani 1 1 d . U . A 1
H45 H -0.025861 0.339144 0.221176 0.229 Uiso 1 1 calc R . . A 1
C44 C -0.0456(13) 0.3864(6) 0.2204(5) 0.191(4) Uani 1 1 d G U . A 1
C43 C -0.0267(14) 0.4139(4) 0.2411(7) 0.191(4) Uani 1 1 d G U . A 1
H43 H -0.049044 0.433306 0.230864 0.229 Uiso 1 1 calc R . . A 1
C42 C 0.0249(14) 0.4131(4) 0.2767(6) 0.191(4) Uani 1 1 d G U . A 1
H42 H 0.037878 0.431942 0.290829 0.229 Uiso 1 1 calc R . . A 1
N10 N 0.0576(12) 0.3847(6) 0.2916(5) 0.191(4) Uani 1 1 d G U . A 1
C46 C 0.0387(13) 0.3572(4) 0.2709(7) 0.191(4) Uani 1 1 d G U . A 1
H46 H 0.061063 0.337780 0.281143 0.229 Uiso 1 1 calc R . . A 1
C51 C 0.3522(14) 0.3674(5) 0.2932(5) 0.104(4) Uani 0.5 1 d . . P A .
H51 H 0.371815 0.356015 0.316206 0.124 Uiso 0.5 1 calc R . P . .
C50 C 0.4014(13) 0.3663(5) 0.2598(6) 0.104(4) Uani 0.5 1 d G . P . .
H50 H 0.454735 0.354190 0.259956 0.124 Uiso 0.5 1 calc R . P . .
C49 C 0.3727(15) 0.3830(5) 0.2260(5) 0.104(4) Uani 0.5 1 d G . P . .
C48 C 0.2947(15) 0.4008(5) 0.2258(4) 0.104(4) Uani 0.5 1 d G . P . .
H48 H 0.275056 0.412148 0.202717 0.124 Uiso 0.5 1 calc R . P . .
C47 C 0.2454(13) 0.4018(5) 0.2592(6) 0.104(4) Uani 0.5 1 d G . P A .
H47 H 0.192135 0.413974 0.258966 0.124 Uiso 0.5 1 calc R . P . .
N8 N 0.2742(14) 0.3852(5) 0.2929(4) 0.104(4) Uani 0.5 1 d G . P . .
C57A C -0.128(2) 0.4502(7) 0.4621(8) 0.087(3) Uani 0.5 1 d . . P E 1
H57A H -0.146947 0.429307 0.456926 0.105 Uiso 0.5 1 calc R . P E 1
C57B C -0.022(2) 0.4529(6) 0.4955(8) 0.087(3) Uani 0.5 1 d . . P E 2
H57B H 0.024502 0.439796 0.506196 0.105 Uiso 0.5 1 calc R . P E 2
C58A C -0.181(2) 0.4673(6) 0.4854(8) 0.087(3) Uani 0.5 1 d . . P E 1
H58A H -0.230134 0.458487 0.498020 0.105 Uiso 0.5 1 calc R . P E 1
C58B C -0.074(2) 0.4707(6) 0.5242(8) 0.087(3) Uani 0.5 1 d . . P E 2
H58B H -0.067712 0.466370 0.551735 0.105 Uiso 0.5 1 calc R . P E 2
C59A C -0.156(3) 0.5001(8) 0.4894(11) 0.087(3) Uani 0.5 1 d . . P E 1
C59B C -0.135(3) 0.4952(11) 0.5078(13) 0.130(18) Uani 0.5 1 d . . P E 2
C60A C -0.081(2) 0.5113(7) 0.4677(8) 0.087(3) Uani 0.5 1 d . . P E 1
H60A H -0.063628 0.532717 0.469284 0.105 Uiso 0.5 1 calc R . P E 1
C60B C -0.151(2) 0.4987(7) 0.4657(9) 0.087(3) Uani 0.5 1 d . . P E 2
H60B H -0.191879 0.513511 0.454053 0.105 Uiso 0.5 1 calc R . P E 2
C61A C -0.034(2) 0.4905(7) 0.4446(8) 0.087(3) Uani 0.5 1 d . . P E 1
H61A H 0.010251 0.497971 0.428195 0.105 Uiso 0.5 1 calc R . P E 1
C61B C -0.101(2) 0.4783(7) 0.4432(9) 0.087(3) Uani 0.5 1 d . . P E 2
H61B H -0.109356 0.480248 0.415236 0.105 Uiso 0.5 1 calc R . P E 2
C62 C -0.0355(14) 0.2999(4) 0.4761(4) 0.1024(19) Uani 1 1 d . . . . .
H62 H -0.075251 0.296484 0.453440 0.123 Uiso 1 1 calc R . . . .
C63 C -0.0638(14) 0.2911(4) 0.5127(4) 0.1024(19) Uani 1 1 d . . . . .
H63 H -0.123152 0.283469 0.514211 0.123 Uiso 1 1 calc R . . . .
C64 C -0.0117(14) 0.2929(4) 0.5453(4) 0.1024(19) Uani 1 1 d . . . . .
C65 C 0.0727(14) 0.3037(4) 0.5406(4) 0.1024(19) Uani 1 1 d . . . . .
H65 H 0.117237 0.303788 0.561899 0.123 Uiso 1 1 calc R . . . .
C66 C 0.0906(14) 0.3145(4) 0.5037(4) 0.1024(19) Uani 1 1 d . . . . .
H66 H 0.146670 0.324803 0.502591 0.123 Uiso 1 1 calc R . . . .
C67A C 0.177(2) 0.3045(5) 0.3614(8) 0.074(4) Uani 0.6 1 d . . P A 1
C67B C 0.207(3) 0.3123(8) 0.3685(12) 0.074(4) Uani 0.4 1 d . . P A 2
C68 C 0.2466(11) 0.2813(3) 0.3463(3) 0.084(5) Uani 1 1 d . . . . .
C69 C 0.2886(16) 0.2852(3) 0.3129(5) 0.138(9) Uani 1 1 d . . . . .
H69 H 0.282658 0.304772 0.299725 0.166 Uiso 1 1 calc R . . . .
C70 C 0.3408(15) 0.2620(3) 0.2963(4) 0.123(8) Uani 1 1 d . . . . .
H70 H 0.372065 0.266230 0.273288 0.147 Uiso 1 1 calc R . . . .
C71 C 0.3457(7) 0.2336(2) 0.3137(3) 0.049(2) Uani 1 1 d . . . . .
C72 C 0.2971(8) 0.2285(2) 0.3469(3) 0.056(3) Uani 1 1 d . . . . .
H72 H 0.296688 0.208274 0.358426 0.068 Uiso 1 1 calc R . . . .
C73 C 0.2492(8) 0.2525(2) 0.3635(3) 0.056(2) Uani 1 1 d . . . . .
H73 H 0.218475 0.248823 0.386742 0.067 Uiso 1 1 calc R . . . .
C74 C 0.4052(6) 0.17999(19) 0.3052(2) 0.0422(18) Uani 1 1 d . . . . .
C75 C 0.4359(7) 0.15801(19) 0.2745(3) 0.0449(19) Uani 1 1 d . . . . .
C76 C 0.4264(6) 0.16476(18) 0.2339(2) 0.0418(19) Uani 1 1 d . . . . .
H76 H 0.406864 0.184932 0.225276 0.050 Uiso 1 1 calc R . . . .
C77 C 0.4455(6) 0.14193(19) 0.2062(2) 0.0430(19) Uani 1 1 d . . . . .
C78 C 0.4732(6) 0.11242(19) 0.2197(3) 0.046(2) Uani 1 1 d . . . . .
H78 H 0.484884 0.096584 0.201015 0.055 Uiso 1 1 calc R . . . .
C79 C 0.4841(7) 0.10569(18) 0.2599(3) 0.044(2) Uani 1 1 d . . . . .
C80 C 0.4658(6) 0.1288(2) 0.2873(3) 0.0430(19) Uani 1 1 d . . . . .
H80 H 0.473744 0.124466 0.314833 0.052 Uiso 1 1 calc R . . . .
C81 C 0.5176(8) 0.07334(19) 0.2699(3) 0.058(3) Uani 1 1 d . . . . .
C82 C 0.5787(7) 0.03956(19) 0.3252(3) 0.046(2) Uani 1 1 d . . . . .
C83 C 0.5993(8) 0.0144(2) 0.3024(3) 0.060(3) Uani 1 1 d . . . . .
H83 H 0.591601 0.015412 0.274346 0.072 Uiso 1 1 calc R . . . .
C84 C 0.6318(9) -0.0125(2) 0.3213(4) 0.070(3) Uani 1 1 d . . . . .
H84 H 0.642678 -0.030324 0.305604 0.084 Uiso 1 1 calc R . . . .
C85 C 0.6490(7) -0.0145(2) 0.3618(3) 0.055(2) Uani 1 1 d . . . . .
C86 C 0.6264(7) 0.0116(2) 0.3844(3) 0.059(3) Uani 1 1 d . . . . .
H86 H 0.633748 0.010576 0.412456 0.070 Uiso 1 1 calc R . . . .
C87 C 0.5942(8) 0.0382(2) 0.3667(3) 0.058(3) Uani 1 1 d . . . . .
H87 H 0.581997 0.055942 0.382362 0.070 Uiso 1 1 calc R . . . .
C88 C 0.6853(9) -0.0441(3) 0.3809(4) 0.071(3) Uani 1 1 d . . . . .
C89 C 0.4242(7) 0.1492(2) 0.1636(3) 0.046(2) Uani 1 1 d . . . . .
C90 C 0.4415(7) 0.12812(19) 0.0956(3) 0.046(2) Uani 1 1 d . . . . .
C91 C 0.3610(9) 0.1390(4) 0.0778(3) 0.083(4) Uani 1 1 d . . . . .
H91 H 0.315944 0.147592 0.093147 0.100 Uiso 1 1 calc R . . . .
C92 C 0.3488(9) 0.1370(4) 0.0375(4) 0.083(4) Uani 1 1 d . . . . .
H92 H 0.292461 0.142965 0.025151 0.100 Uiso 1 1 calc R . . . .
C93 C 0.4153(7) 0.1266(2) 0.0140(3) 0.049(2) Uani 1 1 d . . . . .
C94 C 0.4926(8) 0.1166(3) 0.0331(3) 0.065(3) Uani 1 1 d . . . . .
H94 H 0.539467 0.109137 0.017946 0.078 Uiso 1 1 calc R . . . .
C95 C 0.5054(9) 0.1169(3) 0.0730(3) 0.069(3) Uani 1 1 d . . . . .
H95 H 0.559933 0.109155 0.085253 0.083 Uiso 1 1 calc R . . . .
C96 C 0.3993(9) 0.1266(2) -0.0305(3) 0.061(3) Uani 1 1 d . . . . .
C102 C 0.3230(9) 0.0723(2) -0.1381(3) 0.064(3) Uani 1 1 d . . . . .
C103 C 0.3171(8) 0.0387(2) -0.1515(4) 0.067(3) Uani 1 1 d . . . . .
C104 C 0.2334(9) 0.0244(3) -0.1576(5) 0.096(5) Uani 1 1 d . . . . .
H104 H 0.180722 0.035992 -0.153208 0.115 Uiso 1 1 calc R . . . .
C105 C 0.2263(9) -0.0063(3) -0.1701(6) 0.096(5) Uani 1 1 d . . . . .
H105 H 0.169012 -0.015863 -0.173940 0.115 Uiso 1 1 calc R . . . .
C106 C 0.3039(8) -0.0234(2) -0.1772(4) 0.068(3) Uani 1 1 d . . . . .
C107 C 0.3854(8) -0.0096(2) -0.1707(4) 0.067(3) Uani 1 1 d . . . . .
H107 H 0.438241 -0.021261 -0.174624 0.080 Uiso 1 1 calc R . . . .
C108 C 0.3922(9) 0.0214(2) -0.1584(4) 0.068(3) Uani 1 1 d . . . . .
H108 H 0.449766 0.030835 -0.154774 0.081 Uiso 1 1 calc R . . . .
C109 C 0.3420(7) -0.0793(2) -0.1793(3) 0.056(2) Uani 1 1 d . . . . .
C110 C 0.3159(7) -0.1096(2) -0.1992(3) 0.048(2) Uani 1 1 d . . . . .
C111 C 0.2848(6) -0.11146(19) -0.2382(3) 0.0432(19) Uani 1 1 d . . . . .
H111 H 0.273849 -0.092723 -0.252784 0.052 Uiso 1 1 calc R . . . .
C112 C 0.2692(7) -0.1400(2) -0.2566(3) 0.049(2) Uani 1 1 d . . . . .
C113 C 0.2857(7) -0.1673(2) -0.2347(3) 0.052(2) Uani 1 1 d . . . . .
H113 H 0.276498 -0.187113 -0.247118 0.062 Uiso 1 1 calc R . . . .
C114 C 0.3155(6) -0.1660(2) -0.1947(3) 0.047(2) Uani 1 1 d . . . . .
C115 C 0.3320(6) -0.1365(2) -0.1768(3) 0.048(2) Uani 1 1 d . . . . .
H115 H 0.353833 -0.135083 -0.149908 0.057 Uiso 1 1 calc R . . . .
C116 C 0.3367(7) -0.1945(2) -0.1709(3) 0.053(2) Uani 1 1 d . . . . .
C117 C 0.2824(7) -0.2491(2) -0.1629(3) 0.052(2) Uani 1 1 d . . . . .
C118 C 0.2106(8) -0.2681(2) -0.1718(4) 0.075(4) Uani 1 1 d . . . . .
H118 H 0.162534 -0.260541 -0.188915 0.090 Uiso 1 1 calc R . . . .
C119 C 0.2054(9) -0.2984(2) -0.1566(4) 0.080(4) Uani 1 1 d . . . . .
H119 H 0.152397 -0.310576 -0.160706 0.096 Uiso 1 1 calc R . . . .
C120 C 0.2800(8) -0.3101(2) -0.1352(3) 0.060(3) Uani 1 1 d . . . . .
C121 C 0.3568(8) -0.2920(2) -0.1273(3) 0.064(3) Uani 1 1 d . . . . .
H121 H 0.408028 -0.300284 -0.112867 0.077 Uiso 1 1 calc R . . . .
C122 C 0.3553(8) -0.2611(2) -0.1415(3) 0.061(3) Uani 1 1 d . . . . .
H122 H 0.406405 -0.248213 -0.136070 0.073 Uiso 1 1 calc R . . . .
C123 C 0.2810(9) -0.3433(2) -0.1212(3) 0.065(3) Uani 1 1 d . . . . .
C124 C 0.2377(8) -0.1445(2) -0.2992(3) 0.060(3) Uani 1 1 d . . . . .
C125 C 0.1872(7) -0.1191(2) -0.3616(3) 0.050(2) Uani 1 1 d . . . . .
C126 C 0.2205(9) -0.0959(3) -0.3847(3) 0.069(3) Uani 1 1 d . . . . .
H126 H 0.260678 -0.080762 -0.372983 0.083 Uiso 1 1 calc R . . . .
C127 C 0.1960(9) -0.0942(2) -0.4250(3) 0.066(3) Uani 1 1 d . . . . .
H127 H 0.217612 -0.077639 -0.440425 0.079 Uiso 1 1 calc R . . . .
C128 C 0.1396(7) -0.1170(2) -0.4426(3) 0.054(2) Uani 1 1 d . . . . .
C129 C 0.1076(8) -0.1401(3) -0.4186(3) 0.064(3) Uani 1 1 d . . . . .
H129 H 0.069272 -0.155828 -0.430155 0.077 Uiso 1 1 calc R . . . .
C130 C 0.1298(7) -0.1409(3) -0.3781(3) 0.058(3) Uani 1 1 d . . . . .
H130 H 0.105201 -0.156604 -0.362117 0.069 Uiso 1 1 calc R . . . .
C131 C 0.1144(8) -0.1174(3) -0.4855(3) 0.060(3) Uani 1 1 d . . . . .
C132 C -0.3161(9) 0.1079(2) -0.0262(3) 0.065(3) Uani 1 1 d . . . . .
C133 C -0.2619(8) 0.1106(2) 0.0123(3) 0.059(3) Uani 1 1 d . . . . .
C134 C -0.2720(9) 0.0891(2) 0.0422(4) 0.071(3) Uani 1 1 d . . . . .
H134 H -0.308412 0.071166 0.036879 0.085 Uiso 1 1 calc R . . . .
C135 C -0.2300(9) 0.0930(2) 0.0801(3) 0.067(3) Uani 1 1 d . . . . .
H135 H -0.240107 0.078534 0.100589 0.080 Uiso 1 1 calc R . . . .
C136 C -0.1741(7) 0.1181(2) 0.0869(3) 0.052(2) Uani 1 1 d . . . . .
C137 C -0.1621(10) 0.1390(3) 0.0571(4) 0.078(4) Uani 1 1 d . . . . .
H137 H -0.122009 0.156036 0.061559 0.093 Uiso 1 1 calc R . . . .
C138 C -0.2075(10) 0.1355(3) 0.0206(3) 0.075(4) Uani 1 1 d . . . . .
H138 H -0.200516 0.150916 0.000794 0.090 Uiso 1 1 calc R . . . .
C139 C -0.1090(8) 0.1031(2) 0.1536(3) 0.054(2) Uani 1 1 d . . . . .
C140 C -0.0748(7) 0.1165(2) 0.1928(3) 0.047(2) Uani 1 1 d . . . . .
C141 C -0.0426(6) 0.09541(19) 0.2210(3) 0.047(2) Uani 1 1 d . . . . .
H141 H -0.037561 0.073968 0.214027 0.056 Uiso 1 1 calc R . . . .
C142 C -0.0174(7) 0.10484(19) 0.2593(3) 0.047(2) Uani 1 1 d . . . . .
C143 C -0.0261(7) 0.13692(19) 0.2691(3) 0.046(2) Uani 1 1 d . . . . .
H143 H -0.012185 0.143908 0.295433 0.056 Uiso 1 1 calc R . . . .
C144 C -0.0550(6) 0.15796(18) 0.2398(3) 0.045(2) Uani 1 1 d . . . . .
C145 C -0.0786(6) 0.1478(2) 0.2018(3) 0.048(2) Uani 1 1 d . . . . .
H145 H -0.097428 0.162521 0.181922 0.058 Uiso 1 1 calc R . . . .
C146 C 0.0187(8) 0.0847(2) 0.2920(3) 0.054(2) Uani 1 1 d . . . . .
C147 C 0.0817(7) 0.0322(2) 0.3091(4) 0.061(3) Uani 1 1 d . . . . .
C148 C 0.0968(8) 0.0029(2) 0.2937(3) 0.060(3) Uani 1 1 d . . . . .
H148 H 0.086890 -0.000312 0.266046 0.073 Uiso 1 1 calc R . . . .
C149 C 0.1256(8) -0.0215(2) 0.3172(3) 0.063(3) Uani 1 1 d . . . . .
H149 H 0.136162 -0.041198 0.305442 0.076 Uiso 1 1 calc R . . . .
C150 C 0.1394(8) -0.0183(2) 0.3567(3) 0.062(3) Uani 1 1 d . . . . .
C151 C 0.1284(11) 0.0114(3) 0.3725(4) 0.087(4) Uani 1 1 d . . . . .
H151 H 0.137151 0.014422 0.400247 0.104 Uiso 1 1 calc R . . . .
C152 C 0.1040(12) 0.0379(3) 0.3473(4) 0.098(5) Uani 1 1 d . . . . .
H152 H 0.103782 0.058539 0.357580 0.117 Uiso 1 1 calc R . . . .
C153 C 0.1628(9) -0.0449(3) 0.3834(3) 0.067(3) Uani 1 1 d . . . . .
C154 C -0.0675(6) 0.19268(19) 0.2490(3) 0.0447(19) Uani 1 1 d . . . . .
C155 C -0.0377(7) 0.23391(19) 0.2985(3) 0.049(2) Uani 1 1 d . . . . .
C156 C -0.0128(9) 0.2395(2) 0.3369(3) 0.074(4) Uani 1 1 d . . . . .
H156 H 0.012737 0.223057 0.352727 0.088 Uiso 1 1 calc R . . . .
C157 C -0.0237(10) 0.2686(3) 0.3535(3) 0.077(4) Uani 1 1 d . . . . .
H157 H -0.000542 0.272379 0.379898 0.092 Uiso 1 1 calc R . . . .
C158 C -0.0664(8) 0.2918(2) 0.3332(3) 0.057(3) Uani 1 1 d . . . . .
C159 C -0.0718(15) 0.2888(3) 0.2934(4) 0.078(6) Uani 0.75 1 d . . P F 1
H159 H -0.087751 0.306538 0.277628 0.093 Uiso 0.75 1 calc R . P F 1
C160 C -0.0543(14) 0.2598(3) 0.2741(4) 0.075(5) Uani 0.75 1 d . . P F 1
H160 H -0.054006 0.258245 0.246133 0.090 Uiso 0.75 1 calc R . P F 1
C161 C -0.0918(9) 0.3222(2) 0.3510(3) 0.065(3) Uani 1 1 d . . . . .
O40 O 0.4807(9) 0.5223(3) 0.2962(4) 0.057(3) Uani 0.5 1 d D U P . .
C165 C 0.4545(17) 0.5145(4) 0.3284(5) 0.078(4) Uani 0.5 1 d D U P . .
C166 C 0.4148(18) 0.5386(6) 0.3562(7) 0.084(5) Uani 0.5 1 d D U P . .
H16G H 0.434625 0.559676 0.349225 0.126 Uiso 0.5 1 calc GR . P . .
H16H H 0.435180 0.533975 0.383610 0.126 Uiso 0.5 1 calc GR . P . .
H16I H 0.349126 0.537628 0.353304 0.126 Uiso 0.5 1 calc GR . P . .
C167 C 0.462(2) 0.4787(4) 0.3334(9) 0.087(5) Uani 0.5 1 d D U P . .
H16J H 0.493178 0.469871 0.311511 0.130 Uiso 0.5 1 calc GR . P . .
H16K H 0.401478 0.469685 0.333454 0.130 Uiso 0.5 1 calc GR . P . .
H16L H 0.495195 0.473875 0.358535 0.130 Uiso 0.5 1 calc GR . P . .
O41 O 0.1974(8) 0.5681(3) 0.1980(4) 0.049(3) Uani 0.5 1 d D U P . .
C168 C 0.1748(16) 0.5490(4) 0.1720(4) 0.073(3) Uani 0.5 1 d D U P . .
C169 C 0.1589(18) 0.5548(6) 0.1273(5) 0.076(4) Uani 0.5 1 d D U P . .
H16M H 0.098495 0.563303 0.121599 0.115 Uiso 0.5 1 calc GR . P . .
H16N H 0.164766 0.535033 0.113006 0.115 Uiso 0.5 1 calc GR . P . .
H16O H 0.203341 0.569801 0.118662 0.115 Uiso 0.5 1 calc GR . P . .
C170 C 0.1409(19) 0.5158(4) 0.1805(9) 0.087(5) Uani 0.5 1 d D U P . .
H17C H 0.186631 0.504552 0.197014 0.130 Uiso 0.5 1 calc GR . P . .
H17D H 0.129032 0.504570 0.155509 0.130 Uiso 0.5 1 calc GR . P . .
H17E H 0.085556 0.517152 0.194449 0.130 Uiso 0.5 1 calc GR . P . .
O42 O 0.0353(6) 0.3893(2) -0.1206(3) 0.054(2) Uani 0.75 1 d D U P . .
C171 C 0.060(2) 0.3687(8) -0.0564(4) 0.149(11) Uani 0.75 1 d D U P . .
H17F H 0.050191 0.390498 -0.048513 0.223 Uiso 0.75 1 calc GR . P . .
H17G H 0.114828 0.360751 -0.042817 0.223 Uiso 0.75 1 calc GR . P . .
H17H H 0.008641 0.355964 -0.049142 0.223 Uiso 0.75 1 calc GR . P . .
C172 C 0.0674(11) 0.3671(3) -0.1014(4) 0.073(4) Uani 0.75 1 d D U P . .
C173 C 0.1066(17) 0.3378(4) -0.1204(7) 0.118(8) Uani 0.75 1 d D U P . .
H17I H 0.070193 0.319520 -0.114542 0.177 Uiso 0.75 1 calc GR . P . .
H17J H 0.168355 0.334566 -0.109528 0.177 Uiso 0.75 1 calc GR . P . .
H17K H 0.106366 0.340705 -0.149075 0.177 Uiso 0.75 1 calc GR . P . .
O43 O -0.1028(9) 0.1935(3) 0.1231(4) 0.053(3) Uani 0.5 1 d D U P G 1
C174 C -0.144(2) 0.2361(8) 0.0777(9) 0.113(11) Uani 0.5 1 d D U P G 1
H17L H -0.107584 0.240111 0.055223 0.169 Uiso 0.5 1 calc GR . P G 1
H17M H -0.166929 0.256044 0.087387 0.169 Uiso 0.5 1 calc GR . P G 1
H17N H -0.194842 0.222617 0.069172 0.169 Uiso 0.5 1 calc GR . P G 1
C175 C -0.0867(18) 0.2199(4) 0.1110(8) 0.099(9) Uani 0.5 1 d D U P G 1
C176 C -0.008(2) 0.2414(10) 0.1250(15) 0.168(18) Uani 0.5 1 d D U P G 1
H17O H 0.013487 0.235572 0.151877 0.251 Uiso 0.5 1 calc GR . P G 1
H17P H -0.028769 0.263209 0.124770 0.251 Uiso 0.5 1 calc GR . P G 1
H17Q H 0.040473 0.239172 0.107143 0.251 Uiso 0.5 1 calc GR . P G 1
O44 O 0.6939(7) 0.5550(2) 0.2117(3) 0.035(2) Uani 0.5 1 d D U P . .
N29 N 0.6483(11) 0.5075(3) 0.1941(4) 0.056(4) Uani 0.5 1 d D U P . .
C162 C 0.661(2) 0.4974(7) 0.2349(5) 0.088(8) Uani 0.5 1 d D U P . .
H16A H 0.706255 0.510685 0.248890 0.131 Uiso 0.5 1 calc GR . P . .
H16B H 0.681863 0.475572 0.235727 0.131 Uiso 0.5 1 calc GR . P . .
H16C H 0.604384 0.498959 0.247625 0.131 Uiso 0.5 1 calc GR . P . .
C163 C 0.621(2) 0.4835(6) 0.1655(8) 0.099(9) Uani 0.5 1 d D U P . .
H16D H 0.603453 0.493292 0.140027 0.148 Uiso 0.5 1 calc GR . P . .
H16E H 0.570303 0.471779 0.174903 0.148 Uiso 0.5 1 calc GR . P . .
H16F H 0.671381 0.469153 0.162236 0.148 Uiso 0.5 1 calc GR . P . .
C164 C 0.6682(14) 0.5371(3) 0.1849(4) 0.062(5) Uani 0.5 1 d D U P . .
H164 H 0.662488 0.544060 0.158259 0.074 Uiso 0.5 1 calc R . 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
Cd1 O2 2.182(8) . ?
Cd1 O7 2.350(9) 4_576 ?
Cd1 O26 2.239(8) 1_566 ?
Cd1 O35 2.378(8) 1_565 ?
Cd1 O36 2.362(7) 1_565 ?
Cd1 N1 2.27(2) . ?
Cd1 C153 2.731(10) 1_565 ?
Cd2 O1 2.221(8) . ?
Cd2 O6 2.343(6) 4_576 ?
Cd2 O7 2.282(8) 4_576 ?
Cd2 O27 2.248(6) 1_566 ?
Cd2 O29 2.334(6) 4_566 ?
Cd2 N3 2.283(8) . ?
Cd3 O5 2.308(7) . ?
Cd3 O6 2.478(6) . ?
Cd3 O8 2.218(9) . ?
Cd3 O20 2.421(7) 4_565 ?
Cd3 O21 2.286(7) 4_565 ?
Cd3 O29 2.429(7) 1_565 ?
Cd3 O30 2.334(7) 1_565 ?
Cd3 C88 2.683(11) 4_565 ?
Cd4 O10 2.240(7) . ?
Cd4 O12 2.213(6) . ?
Cd4 O17 2.442(7) 4_566 ?
Cd4 O22 2.439(7) 4_566 ?
Cd4 O32 2.284(7) 4_666 ?
Cd4 N14A 2.277(16) . ?
Cd4 N14B 2.22(2) . ?
Cd5A O11A 2.280(16) . ?
Cd5A O12 2.167(8) . ?
Cd5A O13A 2.360(15) . ?
Cd5A N12 2.31(2) . ?
Cd5A N10 2.368(15) . ?
Cd5A N8 2.224(13) . ?
Cd5B O11B 2.23(3) . ?
Cd5B O12 2.419(8) . ?
Cd5B O13B 2.302(18) . ?
Cd5B N12 1.25(2) . ?
Cd6 O12 2.207(6) . ?
Cd6 O14 2.237(6) . ?
Cd6 O17 2.588(8) 4_566 ?
Cd6 O31 2.307(10) 4_666 ?
Cd6 O38 2.330(8) . ?
Cd6 N16 2.226(13) . ?
Cd7 O17 2.814(7) . ?
Cd7 O18 2.219(7) . ?
Cd7 O22 2.438(7) . ?
Cd7 O23 2.290(7) . ?
Cd7 O38 2.443(7) 4_665 ?
Cd7 O39 2.386(9) 4_665 ?
Cd7 N21 2.266(8) . ?
Cd7 C102 2.697(10) . ?
Cd7 C161 2.720(11) 4_665 ?
O1 C23 1.221(14) . ?
O2 C23 1.277(14) . ?
O3 C16 1.221(12) . ?
O4 C9 1.214(12) . ?
O5 C2 1.277(12) . ?
O6 C2 1.277(12) . ?
O7 C1 1.266(14) . ?
O8 C1 1.229(15) . ?
O9 C34 1.187(12) . ?
O10 C41 1.275(14) . ?
O11A C41 1.27(2) . ?
O11B C41 1.28(3) . ?
O13A C67A 1.29(3) . ?
O13B C67B 1.24(4) . ?
O14 C67A 1.18(3) . ?
O14 C67B 1.26(5) . ?
O15 C74 1.224(10) . ?
O16 C89 1.225(11) . ?
O17 C96 1.228(14) . ?
O18 C96 1.246(15) . ?
O19 C81 1.194(11) . ?
O20 C88 1.236(15) . ?
O21 C88 1.234(15) . ?
O22 C102 1.258(13) . ?
O23 C102 1.234(15) . ?
O24 C109 1.221(11) . ?
O25 C124 1.232(12) . ?
O26 C131 1.251(14) . ?
O27 C131 1.256(13) . ?
O28 C116 1.222(11) . ?
O29 C123 1.252(13) . ?
O30 C123 1.267(15) . ?
O31 C132 1.247(12) . ?
O32 C132 1.254(12) . ?
O33 C139 1.207(11) . ?
O34 C146 1.212(12) . ?
O35 C153 1.259(15) . ?
O36 C153 1.274(14) . ?
O37 C154 1.230(11) . ?
O38 C161 1.283(12) . ?
O39 C161 1.206(14) . ?
N1 C24 1.3900 . ?
N1 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 N2 1.38(3) . ?
C27 C28 1.3900 . ?
N3 C29 1.344(14) . ?
N3 C33 1.359(18) . ?
N4 C31 1.386(17) . ?
N5 C16 1.327(14) . ?
N5 C17 1.412(13) . ?
N6 C6 1.417(12) . ?
N6 C9 1.366(12) . ?
N7 C34 1.387(13) . ?
N7 C35 1.417(12) . ?
N9 C49 1.52(3) . ?
N11 C44 1.41(3) . ?
N12 C56 1.3900 . ?
N12 C52 1.3900 . ?
C56 C55 1.3900 . ?
C55 C54 1.3900 . ?
C54 C53 1.3900 . ?
C54 N13 1.47(4) . ?
C53 C52 1.3900 . ?
N14A C57A 1.31(4) . ?
N14A C61A 1.40(3) . ?
N14B C57B 1.27(3) . ?
N14B C61B 1.51(4) . ?
N15A C59A 1.39(4) . ?
N15B C59B 1.35(4) . ?
N16 C62 1.34(2) . ?
N16 C66 1.283(19) . ?
N17 C64 1.388(19) . ?
N18 C71 1.414(10) . ?
N18 C74 1.347(10) . ?
N19 C89 1.371(11) . ?
N19 C90 1.430(11) . ?
N20 C81 1.378(12) . ?
N20 C82 1.419(10) . ?
N21 C101 1.3900 . ?
N21 C97 1.3900 . ?
C101 C100 1.3900 . ?
C100 C99 1.3900 . ?
C99 C98 1.3900 . ?
C99 N22 1.473(15) . ?
C98 C97 1.3900 . ?
N23 C106 1.405(12) . ?
N23 C109 1.352(12) . ?
N24 C116 1.368(12) . ?
N24 C117 1.407(11) . ?
N25 C124 1.341(13) . ?
N25 C125 1.429(11) . ?
N26 C146 1.363(12) . ?
N26 C147 1.428(12) . ?
N27 C154 1.326(11) . ?
N27 C155 1.423(10) . ?
N28 C136 1.432(12) . ?
N28 C139 1.351(12) . ?
C1A C1B 1.41(7) . ?
C1A C155 1.54(5) . ?
C1B C158 1.57(5) . ?
C2 C3 1.474(13) . ?
C3 C4 1.359(15) . ?
C3 C8 1.364(15) . ?
C4 C5 1.385(16) . ?
C5 C6 1.439(16) . ?
C6 C7 1.362(15) . ?
C7 C8 1.394(15) . ?
C9 C10 1.476(13) . ?
C10 C11 1.401(13) . ?
C10 C15 1.407(13) . ?
C11 C12 1.408(13) . ?
C12 C13 1.400(12) . ?
C12 C34 1.478(13) . ?
C13 C14 1.382(14) . ?
C14 C15 1.407(13) . ?
C14 C16 1.497(12) . ?
C17 C18 1.349(17) . ?
C17 C22 1.374(17) . ?
C18 C19 1.394(17) . ?
C19 C20 1.373(16) . ?
C20 C21 1.310(18) . ?
C20 C23 1.499(14) . ?
C21 C22 1.385(18) . ?
C29 C30 1.364(19) . ?
C30 C31 1.40(2) . ?
C31 C32 1.369(19) . ?
C32 C33 1.38(2) . ?
C35 C36 1.376(14) . ?
C35 C40 1.378(14) . ?
C36 C37 1.375(16) . ?
C37 C38 1.405(15) . ?
C38 C39 1.386(14) . ?
C38 C41 1.497(14) . ?
C39 C40 1.363(14) . ?
C45 C44 1.3900 . ?
C45 C46 1.3900 . ?
C44 C43 1.3900 . ?
C43 C42 1.3900 . ?
C42 N10 1.3900 . ?
N10 C46 1.3900 . ?
C51 C50 1.3900 . ?
C51 N8 1.3900 . ?
C50 C49 1.3900 . ?
C49 C48 1.3900 . ?
C48 C47 1.3900 . ?
C47 N8 1.3900 . ?
C57A C58A 1.37(4) . ?
C57B C58B 1.49(4) . ?
C58A C59A 1.45(5) . ?
C58B C59B 1.47(5) . ?
C59A C60A 1.46(6) . ?
C59B C60B 1.44(5) . ?
C60A C61A 1.40(4) . ?
C60B C61B 1.41(4) . ?
C62 C63 1.39(2) . ?
C63 C64 1.31(2) . ?
C64 C65 1.36(3) . ?
C65 C66 1.37(2) . ?
C67A C68 1.54(3) . ?
C67B C68 1.65(3) . ?
C68 C69 1.340(17) . ?
C68 C73 1.360(15) . ?
C69 C70 1.400(18) . ?
C70 C71 1.351(15) . ?
C71 C72 1.394(14) . ?
C72 C73 1.388(13) . ?
C74 C75 1.495(12) . ?
C75 C76 1.402(12) . ?
C75 C80 1.387(11) . ?
C76 C77 1.396(11) . ?
C77 C78 1.394(11) . ?
C77 C89 1.492(12) . ?
C78 C79 1.392(13) . ?
C79 C80 1.393(12) . ?
C79 C81 1.501(11) . ?
C82 C83 1.369(13) . ?
C82 C87 1.411(13) . ?
C83 C84 1.388(14) . ?
C84 C85 1.384(16) . ?
C85 C86 1.406(15) . ?
C85 C88 1.505(14) . ?
C86 C87 1.359(13) . ?
C90 C91 1.390(14) . ?
C90 C95 1.350(15) . ?
C91 C92 1.368(15) . ?
C92 C93 1.385(16) . ?
C93 C94 1.357(15) . ?
C93 C96 1.512(12) . ?
C94 C95 1.352(14) . ?
C102 C103 1.507(14) . ?
C103 C104 1.394(16) . ?
C103 C108 1.376(17) . ?
C104 C105 1.382(16) . ?
C105 C106 1.402(18) . ?
C106 C107 1.358(15) . ?
C107 C108 1.390(14) . ?
C109 C110 1.500(12) . ?
C110 C111 1.371(12) . ?
C110 C115 1.389(12) . ?
C111 C112 1.384(12) . ?
C112 C113 1.395(12) . ?
C112 C124 1.504(13) . ?
C113 C114 1.398(13) . ?
C114 C115 1.414(12) . ?
C114 C116 1.483(12) . ?
C117 C118 1.365(14) . ?
C117 C122 1.370(14) . ?
C118 C119 1.398(14) . ?
C119 C120 1.382(15) . ?
C120 C121 1.394(15) . ?
C120 C123 1.496(14) . ?
C121 C122 1.404(13) . ?
C125 C126 1.376(14) . ?
C125 C130 1.364(13) . ?
C126 C127 1.391(14) . ?
C127 C128 1.397(14) . ?
C128 C129 1.382(15) . ?
C128 C131 1.478(14) . ?
C129 C130 1.392(14) . ?
C132 C133 1.496(14) . ?
C133 C134 1.384(15) . ?
C133 C138 1.356(14) . ?
C134 C135 1.402(15) . ?
C135 C136 1.368(14) . ?
C136 C137 1.370(15) . ?
C137 C138 1.379(16) . ?
C139 C140 1.506(12) . ?
C140 C141 1.377(13) . ?
C140 C145 1.373(12) . ?
C141 C142 1.388(12) . ?
C142 C143 1.418(11) . ?
C142 C146 1.478(12) . ?
C143 C144 1.387(12) . ?
C144 C145 1.383(13) . ?
C144 C154 1.529(11) . ?
C147 C148 1.378(14) . ?
C147 C152 1.337(17) . ?
C148 C149 1.365(14) . ?
C149 C150 1.346(16) . ?
C150 C151 1.392(15) . ?
C150 C153 1.480(14) . ?
C151 C152 1.448(15) . ?
C155 C156 1.349(13) . ?
C155 C160 1.392(15) . ?
C156 C157 1.380(13) . ?
C157 C158 1.344(15) . ?
C158 C159 1.350(16) . ?
C158 C161 1.492(13) . ?
C159 C160 1.433(17) . ?
O40 C165 1.230(2) . ?
C165 C166 1.540(2) . ?
C165 C167 1.540(2) . ?
O41 C168 1.229(2) . ?
C168 C169 1.540(2) . ?
C168 C170 1.540(2) . ?
O42 C172 1.229(2) . ?
C171 C172 1.540(2) . ?
C172 C173 1.540(2) . ?
O43 C175 1.229(2) . ?
C174 C175 1.540(2) . ?
C175 C176 1.540(2) . ?
O44 C164 1.229(2) . ?
N29 C162 1.450(2) . ?
N29 C163 1.450(2) . ?
N29 C164 1.339(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
O2 Cd1 O7 90.9(4) . 4_576 ?
O2 Cd1 O26 111.8(3) . 1_566 ?
O2 Cd1 O35 152.2(4) . 1_565 ?
O2 Cd1 O36 97.1(3) . 1_565 ?
O2 Cd1 N1 97.0(8) . . ?
O2 Cd1 C153 124.8(4) . 1_565 ?
O7 Cd1 O35 87.4(4) 4_576 1_565 ?
O7 Cd1 O36 87.3(3) 4_576 1_565 ?
O7 Cd1 C153 85.3(3) 4_576 1_565 ?
O26 Cd1 O7 89.9(4) 1_566 4_576 ?
O26 Cd1 O35 96.0(3) 1_566 1_565 ?
O26 Cd1 O36 151.0(3) 1_566 1_565 ?
O26 Cd1 N1 81.8(8) 1_566 . ?
O26 Cd1 C153 123.2(4) 1_566 1_565 ?
O35 Cd1 C153 27.4(3) 1_565 1_565 ?
O36 Cd1 O35 55.1(3) 1_565 1_565 ?
O36 Cd1 C153 27.8(3) 1_565 1_565 ?
N1 Cd1 O7 170.2(8) . 4_576 ?
N1 Cd1 O35 88.3(8) . 1_565 ?
N1 Cd1 O36 97.4(7) . 1_565 ?
N1 Cd1 C153 94.9(7) . 1_565 ?
O1 Cd2 O6 168.9(3) . 4_576 ?
O1 Cd2 O7 90.4(3) . 4_576 ?
O1 Cd2 O27 95.1(4) . 1_566 ?
O1 Cd2 O29 90.7(3) . 4_566 ?
O1 Cd2 N3 93.9(3) . . ?
O7 Cd2 O6 82.6(3) 4_576 4_576 ?
O7 Cd2 O29 87.2(3) 4_576 4_566 ?
O7 Cd2 N3 174.6(3) 4_576 . ?
O27 Cd2 O6 94.1(3) 1_566 4_576 ?
O27 Cd2 O7 95.1(3) 1_566 4_576 ?
O27 Cd2 O29 173.8(3) 1_566 4_566 ?
O27 Cd2 N3 87.7(3) 1_566 . ?
O29 Cd2 O6 80.4(3) 4_566 4_576 ?
N3 Cd2 O6 92.6(3) . 4_576 ?
N3 Cd2 O29 89.5(3) . 4_566 ?
O5 Cd3 O6 54.9(3) . . ?
O5 Cd3 O20 88.5(3) . 4_565 ?
O5 Cd3 O29 98.0(3) . 1_565 ?
O5 Cd3 O30 91.7(3) . 1_565 ?
O5 Cd3 C88 107.6(3) . 4_565 ?
O6 Cd3 C88 129.2(3) . 4_565 ?
O8 Cd3 O5 138.8(3) . . ?
O8 Cd3 O6 86.5(3) . . ?
O8 Cd3 O20 86.0(4) . 4_565 ?
O8 Cd3 O21 86.6(3) . 4_565 ?
O8 Cd3 O29 84.1(3) . 1_565 ?
O8 Cd3 O30 120.8(4) . 1_565 ?
O8 Cd3 C88 84.6(3) . 4_565 ?
O20 Cd3 O6 102.1(3) 4_565 . ?
O20 Cd3 O29 170.0(3) 4_565 1_565 ?
O20 Cd3 C88 27.4(3) 4_565 4_565 ?
O21 Cd3 O5 122.2(3) 4_565 . ?
O21 Cd3 O6 156.2(3) 4_565 . ?
O21 Cd3 O20 54.7(3) 4_565 4_565 ?
O21 Cd3 O29 125.8(3) 4_565 1_565 ?
O21 Cd3 O30 87.5(3) 4_565 1_565 ?
O21 Cd3 C88 27.3(4) 4_565 4_565 ?
O29 Cd3 O6 76.0(2) 1_565 . ?
O29 Cd3 C88 151.6(3) 1_565 4_565 ?
O30 Cd3 O6 115.5(2) 1_565 . ?
O30 Cd3 O20 133.7(3) 1_565 4_565 ?
O30 Cd3 O29 54.0(3) 1_565 1_565 ?
O30 Cd3 C88 111.9(4) 1_565 4_565 ?
O10 Cd4 O17 179.5(3) . 4_566 ?
O10 Cd4 O22 100.0(3) . 4_566 ?
O10 Cd4 O32 96.0(3) . 4_666 ?
O10 Cd4 N14A 88.6(5) . . ?
O12 Cd4 O10 101.8(3) . . ?
O12 Cd4 O17 78.2(2) . 4_566 ?
O12 Cd4 O22 77.1(2) . 4_566 ?
O12 Cd4 O32 98.9(2) . 4_666 ?
O12 Cd4 N14A 158.1(5) . . ?
O12 Cd4 N14B 162.5(6) . . ?
O22 Cd4 O17 79.6(2) 4_566 4_566 ?
O32 Cd4 O17 84.5(3) 4_666 4_566 ?
O32 Cd4 O22 164.1(3) 4_666 4_566 ?
N14A Cd4 O17 91.2(5) . 4_566 ?
N14A Cd4 O22 82.2(5) . 4_566 ?
N14A Cd4 O32 99.1(5) . 4_666 ?
N14B Cd4 O10 94.3(6) . . ?
O11A Cd5A O13A 171.2(8) . . ?
O11A Cd5A N12 94.4(10) . . ?
O11A Cd5A N10 85.5(8) . . ?
O12 Cd5A O11A 89.3(5) . . ?
O12 Cd5A O13A 84.7(5) . . ?
O12 Cd5A N12 100.8(7) . . ?
O12 Cd5A N10 81.0(5) . . ?
O12 Cd5A N8 170.3(6) . . ?
O13A Cd5A N10 87.2(8) . . ?
N12 Cd5A O13A 93.1(9) . . ?
N12 Cd5A N10 178.2(8) . . ?
N8 Cd5A O11A 91.9(7) . . ?
N8 Cd5A O13A 92.9(7) . . ?
N8 Cd5A N12 88.7(9) . . ?
N8 Cd5A N10 89.4(7) . . ?
O11B Cd5B O12 92.6(10) . . ?
O11B Cd5B O13B 159.0(9) . . ?
O13B Cd5B O12 88.0(7) . . ?
N12 Cd5B O11B 108.9(18) . . ?
N12 Cd5B O12 138.2(13) . . ?
N12 Cd5B O13B 83.8(16) . . ?
O12 Cd6 O14 111.3(3) . . ?
O12 Cd6 O17 75.2(2) . 4_566 ?
O12 Cd6 O31 82.7(3) . 4_666 ?
O12 Cd6 O38 89.4(3) . . ?
O12 Cd6 N16 157.2(4) . . ?
O14 Cd6 O17 172.7(3) . 4_566 ?
O14 Cd6 O31 97.6(3) . 4_666 ?
O14 Cd6 O38 98.3(3) . . ?
O31 Cd6 O17 86.4(3) 4_666 4_566 ?
O31 Cd6 O38 164.0(3) 4_666 . ?
O38 Cd6 O17 78.1(2) . 4_566 ?
N16 Cd6 O14 91.3(4) . . ?
N16 Cd6 O17 82.4(4) . 4_566 ?
N16 Cd6 O31 92.0(5) . 4_666 ?
N16 Cd6 O38 89.9(5) . . ?
O18 Cd7 O17 49.1(3) . . ?
O18 Cd7 O22 106.3(3) . . ?
O18 Cd7 O23 109.0(4) . . ?
O18 Cd7 O38 94.1(3) . 4_665 ?
O18 Cd7 O39 146.6(3) . 4_665 ?
O18 Cd7 N21 88.0(4) . . ?
O18 Cd7 C102 110.6(3) . . ?
O18 Cd7 C161 120.6(3) . 4_665 ?
O22 Cd7 O17 72.6(2) . . ?
O22 Cd7 O38 108.0(3) . 4_665 ?
O22 Cd7 C102 27.8(3) . . ?
O22 Cd7 C161 105.6(3) . 4_665 ?
O23 Cd7 O17 114.2(3) . . ?
O23 Cd7 O22 54.9(3) . . ?
O23 Cd7 O38 154.1(4) . 4_665 ?
O23 Cd7 O39 104.4(4) . 4_665 ?
O23 Cd7 C102 27.1(3) . . ?
O23 Cd7 C161 130.4(4) . 4_665 ?
O38 Cd7 O17 72.0(2) 4_665 . ?
O38 Cd7 C102 132.9(3) 4_665 . ?
O38 Cd7 C161 28.1(3) 4_665 4_665 ?
O39 Cd7 O17 117.1(4) 4_665 . ?
O39 Cd7 O22 94.3(3) 4_665 . ?
O39 Cd7 O38 54.0(3) 4_665 4_665 ?
O39 Cd7 C102 99.9(3) 4_665 . ?
O39 Cd7 C161 26.3(3) 4_665 4_665 ?
N21 Cd7 O17 132.9(3) . . ?
N21 Cd7 O22 149.8(3) . . ?
N21 Cd7 O23 95.5(4) . . ?
N21 Cd7 O38 97.0(3) . 4_665 ?
N21 Cd7 O39 86.9(4) . 4_665 ?
N21 Cd7 C102 122.4(4) . . ?
N21 Cd7 C161 88.5(4) . 4_665 ?
C102 Cd7 O17 94.3(3) . . ?
C102 Cd7 C161 120.7(4) . 4_665 ?
C161 Cd7 O17 97.4(3) 4_665 . ?
C23 O1 Cd2 137.5(7) . . ?
C23 O2 Cd1 137.7(7) . . ?
C2 O5 Cd3 96.5(6) . . ?
Cd2 O6 Cd3 98.0(2) 4_675 . ?
C2 O6 Cd2 128.6(6) . 4_675 ?
C2 O6 Cd3 88.7(5) . . ?
Cd2 O7 Cd1 106.1(3) 4_675 4_675 ?
C1 O7 Cd1 121.8(8) . 4_675 ?
C1 O7 Cd2 130.9(9) . 4_675 ?
C1 O8 Cd3 133.7(7) . . ?
C41 O10 Cd4 130.3(7) . . ?
C41 O11A Cd5A 146.8(11) . . ?
C41 O11B Cd5B 142(2) . . ?
Cd4 O12 Cd5B 104.6(3) . . ?
Cd5A O12 Cd4 121.9(3) . . ?
Cd5A O12 Cd6 113.7(3) . . ?
Cd6 O12 Cd4 106.2(3) . . ?
Cd6 O12 Cd5B 102.0(3) . . ?
C67A O13A Cd5A 146.3(15) . . ?
C67B O13B Cd5B 138(2) . . ?
C67A O14 Cd6 120.0(12) . . ?
C67B O14 Cd6 114.2(16) . . ?
Cd4 O17 Cd6 89.3(3) 4_665 4_665 ?
Cd4 O17 Cd7 97.6(2) 4_665 . ?
Cd6 O17 Cd7 92.92(19) 4_665 . ?
C96 O17 Cd4 142.9(6) . 4_665 ?
C96 O17 Cd6 127.7(6) . 4_665 ?
C96 O17 Cd7 80.4(6) . . ?
C96 O18 Cd7 108.9(8) . . ?
C88 O20 Cd3 88.2(7) . 4_666 ?
C88 O21 Cd3 94.6(7) . 4_666 ?
Cd7 O22 Cd4 108.7(2) . 4_665 ?
C102 O22 Cd4 145.6(7) . 4_665 ?
C102 O22 Cd7 87.6(7) . . ?
C102 O23 Cd7 95.1(6) . . ?
C131 O26 Cd1 127.9(7) . 1_544 ?
C131 O27 Cd2 136.7(7) . 1_544 ?
Cd2 O29 Cd3 99.6(2) 4_665 1_545 ?
C123 O29 Cd2 154.6(7) . 4_665 ?
C123 O29 Cd3 91.7(7) . 1_545 ?
C123 O30 Cd3 95.8(7) . 1_545 ?
C132 O31 Cd6 132.7(9) . 4_565 ?
C132 O32 Cd4 124.4(7) . 4_565 ?
C153 O35 Cd1 92.1(7) . 1_545 ?
C153 O36 Cd1 92.4(7) . 1_545 ?
Cd6 O38 Cd7 110.3(2) . 4_566 ?
C161 O38 Cd6 130.2(8) . . ?
C161 O38 Cd7 88.0(6) . 4_566 ?
C161 O39 Cd7 92.5(7) . 4_566 ?
C24 N1 Cd1 131.9(15) . . ?
C24 N1 C28 120.0 . . ?
C28 N1 Cd1 107.4(15) . . ?
C25 C24 N1 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
N2 C26 C25 112.1(18) . . ?
N2 C26 C27 127.7(18) . . ?
C26 C27 C28 120.0 . . ?
C27 C28 N1 120.0 . . ?
C29 N3 Cd2 122.0(8) . . ?
C29 N3 C33 113.0(10) . . ?
C33 N3 Cd2 125.0(7) . . ?
C16 N5 C17 127.0(10) . . ?
C9 N6 C6 123.7(9) . . ?
C34 N7 C35 122.6(9) . . ?
Cd5B N12 C56 107(2) . . ?
Cd5B N12 C52 129(2) . . ?
C56 N12 Cd5A 119.1(17) . . ?
C56 N12 C52 120.0 . . ?
C52 N12 Cd5A 120.1(17) . . ?
C55 C56 N12 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 N13 114(3) . . ?
C53 C54 N13 126(3) . . ?
C52 C53 C54 120.0 . . ?
C53 C52 N12 120.0 . . ?
C57A N14A Cd4 121.9(15) . . ?
C57A N14A C61A 118(2) . . ?
C61A N14A Cd4 120.2(17) . . ?
C57B N14B Cd4 125.4(19) . . ?
C57B N14B C61B 114(2) . . ?
C61B N14B Cd4 120.9(17) . . ?
C62 N16 Cd6 122.9(11) . . ?
C66 N16 Cd6 124.3(14) . . ?
C66 N16 C62 109.7(15) . . ?
C74 N18 C71 127.8(8) . . ?
C89 N19 C90 126.5(7) . . ?
C81 N20 C82 125.9(7) . . ?
C101 N21 Cd7 120.6(6) . . ?
C101 N21 C97 120.0 . . ?
C97 N21 Cd7 118.8(6) . . ?
N21 C101 C100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 N22 126.7(9) . . ?
C98 C99 N22 113.3(9) . . ?
C97 C98 C99 120.0 . . ?
C98 C97 N21 120.0 . . ?
C109 N23 C106 126.3(8) . . ?
C116 N24 C117 127.7(8) . . ?
C124 N25 C125 124.3(8) . . ?
C146 N26 C147 125.9(9) . . ?
C154 N27 C155 126.2(7) . . ?
C139 N28 C136 126.5(8) . . ?
O8 C1 O7 128.2(12) . . ?
C1B C1A C155 121(4) . . ?
C1A C1B C158 111(4) . . ?
O5 C2 C3 120.0(9) . . ?
O6 C2 O5 119.9(9) . . ?
O6 C2 C3 120.1(9) . . ?
C4 C3 C2 119.5(10) . . ?
C4 C3 C8 119.0(10) . . ?
C8 C3 C2 121.4(9) . . ?
C3 C4 C5 121.6(11) . . ?
C4 C5 C6 118.7(10) . . ?
N6 C6 C5 116.3(9) . . ?
C7 C6 N6 124.5(10) . . ?
C7 C6 C5 119.1(9) . . ?
C6 C7 C8 119.5(10) . . ?
C3 C8 C7 122.1(10) . . ?
O4 C9 N6 125.9(9) . . ?
O4 C9 C10 121.6(8) . . ?
N6 C9 C10 112.5(9) . . ?
C11 C10 C9 122.8(8) . . ?
C11 C10 C15 118.4(8) . . ?
C15 C10 C9 118.8(8) . . ?
C10 C11 C12 121.6(8) . . ?
C11 C12 C34 127.0(8) . . ?
C13 C12 C11 117.6(8) . . ?
C13 C12 C34 115.3(8) . . ?
C14 C13 C12 122.5(9) . . ?
C13 C14 C15 118.5(8) . . ?
C13 C14 C16 123.4(9) . . ?
C15 C14 C16 118.0(9) . . ?
C14 C15 C10 121.0(9) . . ?
O3 C16 N5 126.1(9) . . ?
O3 C16 C14 120.2(9) . . ?
N5 C16 C14 113.5(8) . . ?
C18 C17 N5 117.4(10) . . ?
C18 C17 C22 118.8(11) . . ?
C22 C17 N5 123.8(11) . . ?
C17 C18 C19 121.5(12) . . ?
C20 C19 C18 120.5(12) . . ?
C19 C20 C23 119.4(11) . . ?
C21 C20 C19 115.6(11) . . ?
C21 C20 C23 124.9(11) . . ?
C20 C21 C22 126.9(14) . . ?
C17 C22 C21 116.7(14) . . ?
O1 C23 O2 124.1(9) . . ?
O1 C23 C20 117.6(10) . . ?
O2 C23 C20 118.1(10) . . ?
N3 C29 C30 126.4(14) . . ?
C29 C30 C31 118.7(13) . . ?
N4 C31 C30 124.9(13) . . ?
C32 C31 N4 117.9(15) . . ?
C32 C31 C30 117.1(13) . . ?
C31 C32 C33 119.7(16) . . ?
N3 C33 C32 125.1(13) . . ?
O9 C34 N7 121.6(10) . . ?
O9 C34 C12 122.6(10) . . ?
N7 C34 C12 115.8(8) . . ?
C36 C35 N7 114.5(9) . . ?
C36 C35 C40 120.4(10) . . ?
C40 C35 N7 124.7(8) . . ?
C37 C36 C35 117.7(11) . . ?
C36 C37 C38 122.4(10) . . ?
C37 C38 C41 120.3(9) . . ?
C39 C38 C37 118.0(9) . . ?
C39 C38 C41 121.6(9) . . ?
C40 C39 C38 119.3(9) . . ?
C39 C40 C35 121.8(9) . . ?
O10 C41 O11B 115.4(14) . . ?
O10 C41 C38 118.0(9) . . ?
O11A C41 O10 121.7(13) . . ?
O11A C41 C38 118.3(12) . . ?
O11B C41 C38 119.0(17) . . ?
C44 C45 C46 120.0 . . ?
C45 C44 N11 120(2) . . ?
C43 C44 N11 119(2) . . ?
C43 C44 C45 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C42 N10 120.0 . . ?
C42 N10 Cd5A 119.0(13) . . ?
C46 N10 Cd5A 118.5(13) . . ?
C46 N10 C42 120.0 . . ?
N10 C46 C45 120.0 . . ?
C50 C51 N8 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C49 N9 111.8(16) . . ?
C50 C49 C48 120.0 . . ?
C48 C49 N9 128.1(16) . . ?
C47 C48 C49 120.0 . . ?
N8 C47 C48 120.0 . . ?
C51 N8 Cd5A 124.8(9) . . ?
C47 N8 Cd5A 114.8(9) . . ?
C47 N8 C51 120.0 . . ?
N14A C57A C58A 129(3) . . ?
N14B C57B C58B 126(3) . . ?
C57A C58A C59A 114(3) . . ?
C59B C58B C57B 117(3) . . ?
N15A C59A C58A 119(4) . . ?
N15A C59A C60A 123(3) . . ?
C58A C59A C60A 118(3) . . ?
N15B C59B C58B 119(4) . . ?
N15B C59B C60B 120(4) . . ?
C60B C59B C58B 120(3) . . ?
C61A C60A C59A 120(3) . . ?
C61B C60B C59B 114(3) . . ?
C60A C61A N14A 119(3) . . ?
C60B C61B N14B 128(3) . . ?
N16 C62 C63 124.1(17) . . ?
C64 C63 C62 123(2) . . ?
C63 C64 N17 125(2) . . ?
C63 C64 C65 115.2(17) . . ?
C65 C64 N17 119.3(16) . . ?
C64 C65 C66 117.2(17) . . ?
N16 C66 C65 131(2) . . ?
O13A C67A C68 114(2) . . ?
O14 C67A O13A 121.5(18) . . ?
O14 C67A C68 121(2) . . ?
O13B C67B O14 138(3) . . ?
O13B C67B C68 113(3) . . ?
O14 C67B C68 109(2) . . ?
C69 C68 C67A 124.1(14) . . ?
C69 C68 C67B 119.1(18) . . ?
C69 C68 C73 118.1(10) . . ?
C73 C68 C67A 116.2(14) . . ?
C73 C68 C67B 122.2(17) . . ?
C68 C69 C70 123.8(11) . . ?
C71 C70 C69 118.3(11) . . ?
C70 C71 N18 116.7(9) . . ?
C70 C71 C72 118.4(9) . . ?
C72 C71 N18 124.6(8) . . ?
C73 C72 C71 121.4(9) . . ?
C68 C73 C72 119.7(10) . . ?
O15 C74 N18 122.3(7) . . ?
O15 C74 C75 120.7(7) . . ?
N18 C74 C75 117.1(7) . . ?
C76 C75 C74 122.4(7) . . ?
C80 C75 C74 117.1(8) . . ?
C80 C75 C76 120.2(8) . . ?
C77 C76 C75 120.2(7) . . ?
C76 C77 C89 117.7(7) . . ?
C78 C77 C76 118.8(8) . . ?
C78 C77 C89 123.1(8) . . ?
C79 C78 C77 121.4(8) . . ?
C78 C79 C80 119.4(7) . . ?
C78 C79 C81 115.2(7) . . ?
C80 C79 C81 125.4(8) . . ?
C75 C80 C79 120.1(8) . . ?
O19 C81 N20 123.7(8) . . ?
O19 C81 C79 120.3(9) . . ?
N20 C81 C79 116.0(8) . . ?
C83 C82 N20 123.0(8) . . ?
C83 C82 C87 120.1(8) . . ?
C87 C82 N20 116.9(8) . . ?
C82 C83 C84 118.2(10) . . ?
C85 C84 C83 123.2(10) . . ?
C84 C85 C86 117.0(9) . . ?
C84 C85 C88 121.3(10) . . ?
C86 C85 C88 121.6(10) . . ?
C87 C86 C85 120.9(10) . . ?
C86 C87 C82 120.3(9) . . ?
O20 C88 Cd3 64.4(6) . 4_666 ?
O20 C88 C85 119.5(11) . . ?
O21 C88 Cd3 58.1(6) . 4_666 ?
O21 C88 O20 122.3(10) . . ?
O21 C88 C85 118.1(11) . . ?
C85 C88 Cd3 171.9(9) . 4_666 ?
O16 C89 N19 123.6(8) . . ?
O16 C89 C77 121.6(8) . . ?
N19 C89 C77 114.7(7) . . ?
C91 C90 N19 120.9(8) . . ?
C95 C90 N19 119.3(9) . . ?
C95 C90 C91 119.7(9) . . ?
C92 C91 C90 117.9(10) . . ?
C91 C92 C93 122.6(11) . . ?
C92 C93 C96 120.0(10) . . ?
C94 C93 C92 116.6(9) . . ?
C94 C93 C96 123.4(10) . . ?
C95 C94 C93 122.3(11) . . ?
C90 C95 C94 120.7(11) . . ?
O17 C96 O18 121.5(9) . . ?
O17 C96 C93 119.7(11) . . ?
O18 C96 C93 118.7(11) . . ?
O22 C102 Cd7 64.6(5) . . ?
O22 C102 C103 118.0(11) . . ?
O23 C102 Cd7 57.8(5) . . ?
O23 C102 O22 122.3(10) . . ?
O23 C102 C103 119.4(10) . . ?
C103 C102 Cd7 175.9(10) . . ?
C104 C103 C102 119.7(12) . . ?
C108 C103 C102 122.0(10) . . ?
C108 C103 C104 118.3(10) . . ?
C105 C104 C103 120.7(13) . . ?
C104 C105 C106 119.9(12) . . ?
C105 C106 N23 116.5(10) . . ?
C107 C106 N23 124.1(11) . . ?
C107 C106 C105 119.4(10) . . ?
C106 C107 C108 120.6(12) . . ?
C103 C108 C107 121.1(11) . . ?
O24 C109 N23 123.0(8) . . ?
O24 C109 C110 121.3(8) . . ?
N23 C109 C110 115.7(8) . . ?
C111 C110 C109 122.9(8) . . ?
C111 C110 C115 121.0(8) . . ?
C115 C110 C109 115.9(8) . . ?
C110 C111 C112 121.3(8) . . ?
C111 C112 C113 118.7(8) . . ?
C111 C112 C124 125.3(8) . . ?
C113 C112 C124 116.0(8) . . ?
C112 C113 C114 121.0(8) . . ?
C113 C114 C115 119.1(8) . . ?
C113 C114 C116 122.5(8) . . ?
C115 C114 C116 118.2(8) . . ?
C110 C115 C114 118.9(8) . . ?
O28 C116 N24 125.2(9) . . ?
O28 C116 C114 121.2(8) . . ?
N24 C116 C114 113.6(8) . . ?
C118 C117 N24 117.1(8) . . ?
C118 C117 C122 118.7(9) . . ?
C122 C117 N24 124.0(9) . . ?
C117 C118 C119 122.1(10) . . ?
C120 C119 C118 117.7(11) . . ?
C119 C120 C121 121.8(9) . . ?
C119 C120 C123 120.0(10) . . ?
C121 C120 C123 118.2(10) . . ?
C120 C121 C122 117.4(9) . . ?
C117 C122 C121 121.9(10) . . ?
O29 C123 O30 118.4(10) . . ?
O29 C123 C120 122.1(10) . . ?
O30 C123 C120 119.1(10) . . ?
O25 C124 N25 122.2(9) . . ?
O25 C124 C112 120.0(9) . . ?
N25 C124 C112 117.7(8) . . ?
C126 C125 N25 117.7(8) . . ?
C130 C125 N25 122.2(8) . . ?
C130 C125 C126 120.1(9) . . ?
C125 C126 C127 120.8(10) . . ?
C126 C127 C128 119.9(10) . . ?
C127 C128 C131 122.4(9) . . ?
C129 C128 C127 117.9(9) . . ?
C129 C128 C131 119.7(9) . . ?
C128 C129 C130 121.9(9) . . ?
C125 C130 C129 119.4(9) . . ?
O26 C131 O27 125.7(10) . . ?
O26 C131 C128 116.2(10) . . ?
O27 C131 C128 118.0(10) . . ?
O31 C132 O32 125.3(10) . . ?
O31 C132 C133 116.0(9) . . ?
O32 C132 C133 118.7(9) . . ?
C134 C133 C132 120.5(9) . . ?
C138 C133 C132 121.7(9) . . ?
C138 C133 C134 117.5(9) . . ?
C133 C134 C135 121.8(10) . . ?
C136 C135 C134 118.8(10) . . ?
C135 C136 N28 123.0(9) . . ?
C135 C136 C137 119.5(9) . . ?
C137 C136 N28 117.5(9) . . ?
C136 C137 C138 120.8(10) . . ?
C133 C138 C137 121.5(10) . . ?
O33 C139 N28 122.9(9) . . ?
O33 C139 C140 121.5(9) . . ?
N28 C139 C140 115.6(8) . . ?
C141 C140 C139 116.3(8) . . ?
C145 C140 C139 123.4(8) . . ?
C145 C140 C141 120.2(8) . . ?
C140 C141 C142 121.2(8) . . ?
C141 C142 C143 118.5(8) . . ?
C141 C142 C146 126.6(8) . . ?
C143 C142 C146 115.0(8) . . ?
C144 C143 C142 119.2(8) . . ?
C143 C144 C154 121.3(8) . . ?
C145 C144 C143 120.8(7) . . ?
C145 C144 C154 117.8(7) . . ?
C140 C145 C144 120.0(8) . . ?
O34 C146 N26 122.4(9) . . ?
O34 C146 C142 120.7(8) . . ?
N26 C146 C142 116.8(8) . . ?
C148 C147 N26 116.8(10) . . ?
C152 C147 N26 123.6(10) . . ?
C152 C147 C148 119.5(10) . . ?
C149 C148 C147 121.7(11) . . ?
C150 C149 C148 121.7(10) . . ?
C149 C150 C151 117.3(10) . . ?
C149 C150 C153 123.0(10) . . ?
C151 C150 C153 119.7(11) . . ?
C150 C151 C152 121.1(11) . . ?
C147 C152 C151 117.8(11) . . ?
O35 C153 Cd1 60.5(5) . 1_545 ?
O35 C153 O36 119.9(9) . . ?
O35 C153 C150 121.8(11) . . ?
O36 C153 Cd1 59.8(5) . 1_545 ?
O36 C153 C150 117.8(10) . . ?
C150 C153 Cd1 167.2(9) . 1_545 ?
O37 C154 N27 124.5(8) . . ?
O37 C154 C144 118.5(8) . . ?
N27 C154 C144 117.1(7) . . ?
N27 C155 C1A 117(2) . . ?
C156 C155 N27 120.0(8) . . ?
C156 C155 C1A 110(2) . . ?
C156 C155 C160 117.3(9) . . ?
C160 C155 N27 121.4(9) . . ?
C155 C156 C157 121.4(10) . . ?
C158 C157 C156 121.2(10) . . ?
C157 C158 C1B 115(2) . . ?
C157 C158 C159 116.0(10) . . ?
C157 C158 C161 123.9(9) . . ?
C159 C158 C161 119.1(10) . . ?
C161 C158 C1B 109(2) . . ?
C158 C159 C160 122.5(12) . . ?
C155 C160 C159 116.5(11) . . ?
O38 C161 Cd7 63.9(6) . 4_566 ?
O38 C161 C158 115.7(9) . . ?
O39 C161 Cd7 61.2(6) . 4_566 ?
O39 C161 O38 123.5(10) . . ?
O39 C161 C158 120.7(9) . . ?
C158 C161 Cd7 164.7(9) . 4_566 ?
O40 C165 C166 121.2(18) . . ?
O40 C165 C167 109.9(17) . . ?
C166 C165 C167 128.7(18) . . ?
O41 C168 C169 128.0(17) . . ?
O41 C168 C170 123.8(18) . . ?
C170 C168 C169 107.5(17) . . ?
O42 C172 C171 116.0(16) . . ?
O42 C172 C173 123.5(15) . . ?
C173 C172 C171 120.3(17) . . ?
O43 C175 C174 123(2) . . ?
O43 C175 C176 127(3) . . ?
C176 C175 C174 110(2) . . ?
C162 N29 C163 116(2) . . ?
C164 N29 C162 119.0(17) . . ?
C164 N29 C163 124.7(17) . . ?
O44 C164 N29 118.7(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.671 -0.838 -0.705 5943.3 1116.4 ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.726
_oxdiff_exptl_absorpt_empirical_full_min 0.751
####################################################################### 
# 
# 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_xstr1410_auto
_database_code_depnum_ccdc_archive 'CCDC 2240138'
_audit_update_record             
;
2023-06-12 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_audit_creation_date             2022-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        xstr1410
_chemical_formula_moiety         
'0.33(C310 H212 Cd14 N38 O80), 1.33(C3 H6 O), 0.67(C5 H4 O)'
_chemical_formula_sum            'C110.67 H81.33 Cd4.67 N12.67 O28.67'
_chemical_formula_weight         2571.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cd7C130H110N25O35
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.05890(12)
_cell_length_b                   43.1549(2)
_cell_length_c                   33.7222(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.5246(7)
_cell_angle_gamma                90
_cell_volume                     20395.9(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    136618
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2900
_cell_measurement_theta_min      3.6710
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.301
_exptl_absorpt_coefficient_mu    6.312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7724
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            368403
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.533
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00   3.00   0.75    3.70    --  -42.62 112.00  38.00   96
  2  ω     19.00  46.00   0.75    3.70    --   42.62-112.00 -54.00   36
  3  ω     31.00 108.25   0.75   12.76    --  106.06-112.00 -54.00  103
  4  ω    116.00 141.50   0.75   12.76    --  106.06 112.00  38.00   34
  5  ω   -117.00 -66.00   0.75    3.70    --  -42.62 -38.00 -60.00   68
  6  ω    -96.00 -60.75   0.75    3.70    --  -42.62 -57.00 150.00   47
  7  ω   -116.00 -14.00   0.75    3.70    --  -42.62 -57.00  90.00  136
  8  ω   -109.00 -82.00   0.75    3.70    --  -42.62 -57.00 -90.00   36
  9  ω    -63.00 -21.00   0.75    3.70    --  -42.62 -38.00 -60.00   56
 10  ω    -56.00 -17.75   0.75    3.70    --  -42.62 -57.00 150.00   51
 11  ω   -116.00 -14.00   0.75    3.70    --  -42.62 -57.00-150.00  136
 12  ω    -75.00  -6.00   0.75    3.70    --  -42.62 125.00 150.00   92
 13  ω   -111.00 -15.00   0.75    3.70    --  -42.62 -57.00  30.00  128
 14  ω    -60.00 -15.75   0.75    3.70    --  -42.62 -57.00 -90.00   59
 15  ω     10.00  41.50   0.75    3.70    --   42.62  80.00-153.79   42
 16  ω      9.00  41.25   0.75    3.70    --   42.62  81.00  91.33   43
 17  ω      9.00  42.00   0.75    3.70    --   42.62  81.00  12.83   44
 18  ω    -20.00  74.50   0.75    3.70    --   42.62 -77.00 -60.00  126
 19  ω     12.00  39.00   0.75    3.70    --   42.62  81.00 160.45   36
 20  ω      9.00  41.25   0.75    3.70    --   42.62  81.00 -83.81   43
 21  ω    116.00 144.50   0.75   12.76    --  106.06  61.00 -90.00   38
 22  ω     78.00 109.50   0.75   12.76    --  106.06  58.00  71.82   42
 23  ω     77.00 107.00   0.75   12.76    --  106.06  61.00 -90.00   40
 24  ω     98.00 173.00   0.75   12.76    --  106.06 125.00  90.00  100
 25  ω     79.00 172.00   0.75   12.76    --  106.06  49.00 -31.37  124
 26  ω     76.00 127.00   0.75   12.76    --  106.06  67.00  41.48   68
 27  ω    140.00 167.00   0.75   12.76    --  106.06  71.00  10.05   36
 28  ω     75.00 121.50   0.75   12.76    --  106.06  69.00 124.74   62
 29  ω     34.00 106.00   0.75   12.76    --  106.06-125.00 -90.00   96
 30  ω     76.00 102.25   0.75   12.76    --  106.06  67.00   0.00   35
 31  ω     77.00 103.25   0.75   12.76    --  106.06  61.00 -60.00   35
 32  ω     79.00 106.00   0.75   12.76    --  106.06  53.00 -98.69   36
 33  ω     41.00 107.00   0.75   12.76    --  106.06-101.00  76.02   88
 34  ω     77.00 167.00   0.75   12.76    --  106.06  61.00  -4.54  120
 35  ω     75.00 101.25   0.75   12.76    --  106.06  71.00  10.05   35
 36  ω    113.00 140.00   0.75   12.76    --  106.06  61.00  90.00   36
 37  ω     77.00 103.25   0.75   12.76    --  106.06  61.00 120.00   35
 38  ω     77.00 111.50   0.75   12.76    --  106.06  61.00  90.00   46
 39  ω     24.00  97.50   0.75   12.76    --  106.06 -94.00  30.00   98
 40  ω     78.00 104.25   0.75   12.76    --  106.06  58.00 -12.86   35
 41  ω     75.00 101.25   0.75   12.76    --  106.06  71.00-172.08   35
 42  ω     77.00 103.25   0.75   12.76    --  106.06  63.00 -41.21   35
 43  ω     77.00 103.25   0.75   12.76    --  106.06  61.00 -30.00   35
 44  ω     76.00 102.25   0.75   12.76    --  106.06  68.00  69.29   35
 45  ω    107.00 176.00   0.75   12.76    --  106.06  68.00  69.29   92
 46  ω     75.00 101.25   0.75   12.76    --  106.06  69.00-132.74   35
 47  ω     76.00 102.25   0.75   12.76    --  106.06  67.00  92.07   35
 48  ω     77.00 136.25   0.75   12.76    --  106.06  61.00  60.00   79
 49  ω     77.00 103.25   0.75   12.76    --  106.06  60.00 -96.88   35
 50  ω     76.00 102.25   0.75   12.76    --  106.06  67.00 148.63   35
 51  ω     76.00 102.25   0.75   12.76    --  106.06  66.00  30.28   35
 52  ω     77.00 177.50   0.75   12.76    --  106.06  61.00 -74.15  134
 53  ω     78.00 155.25   0.75   12.76    --  106.06  57.00 151.99  103
 54  ω     75.00 101.25   0.75   12.76    --  106.06  69.00 159.89   35
 55  ω     85.00 111.25   0.75   12.76    --  106.06-125.00-150.00   35
 56  ω     77.00 103.25   0.75   12.76    --  106.06  63.00 107.61   35
 57  ω     51.00  78.00   0.75   12.76    --  106.06-125.00-150.00   36
 58  ω     77.00 104.00   0.75   12.76    --  106.06  61.00-150.00   36
 59  ω     77.00 176.00   0.75   12.76    --  106.06  61.00-180.00  132
 60  ω     34.00 124.00   0.75   12.76    --  106.06 -61.00  90.00  120
 61  ω     76.00 177.25   0.75   12.76    --  106.06  69.00-137.84  135
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0033465000
_diffrn_orient_matrix_UB_12      0.0346339000
_diffrn_orient_matrix_UB_13      -0.0109104000
_diffrn_orient_matrix_UB_21      0.0981688000
_diffrn_orient_matrix_UB_22      -0.0048130000
_diffrn_orient_matrix_UB_23      -0.0163671000
_diffrn_orient_matrix_UB_31      -0.0492569000
_diffrn_orient_matrix_UB_32      -0.0072517000
_diffrn_orient_matrix_UB_33      -0.0413880000
_diffrn_oxdiff_digest_frames     
;
0130db65db821d84a00b83f48a4a4da8a40002845e7
;
_diffrn_oxdiff_digest_hkl        
;
019d24f557d22f0d6f16ca58bf718d9a28eb5d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                33403
_reflns_number_total             40647
_reflns_odcompleteness_completeness 99.87
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.622
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1942
_refine_ls_number_reflns         40647
_refine_ls_number_restraints     280
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0952P)²+191.0943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2236
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C168-C166 = C167-C166 = C164-C163 = C165-C163 = C162-C160 = C161-C160 = C159-
 C157 = C158-C157
 1.54 with sigma of 0.002
 O41-C157 = O42-C160 = O44-C166 = O43-C163
 1.23 with sigma of 0.002
 C172-C171 = C171-C170
 1.54 with sigma of 0.002
 C170-C169
 1.54 with sigma of 0.002
 O45-C171
 1.23 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
N1 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
Uanis(O42) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(C162) \\sim Ueq, Uanis(C161)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C165) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(O43)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O41) \\sim Ueq, Uanis(C157) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C158)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C169) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C171) \\sim Ueq,
Uanis(C172) \\sim Ueq, Uanis(O45) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C174)
\\sim Ueq, Uanis(C175) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C177) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C167) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(O44) \\sim Ueq, Uanis(C168)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(N16) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(N15) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C119)
\\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C121) \\sim Ueq: with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(C34) = Uanis(C35) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(N1)
Uanis(C120) = Uanis(C119) = Uanis(C118) = Uanis(C117) = Uanis(N15) = Uanis(C121)
Uanis(C173) = Uanis(C172) = Uanis(C177) = Uanis(C176) = Uanis(C175) =
Uanis(C174) = Uanis(C171) = Uanis(O45) = Uanis(C170) = Uanis(C169)
Uanis(N11) = Uanis(C94) = Uanis(C95) = Uanis(C96) = Uanis(C97) = Uanis(C98)
Uanis(N2) = Uanis(C42) = Uanis(C41) = Uanis(C40) = Uanis(C39) = Uanis(C38)
Uanis(N13) = Uanis(C112) = Uanis(C113) = Uanis(C114) = Uanis(C115) = Uanis(C116)
4. Others
 Fixed Sof: C97(0.5) H97(0.5) C98(0.5) H98(0.5) O41(0.5) C157(0.5) C158(0.5)
 H15D(0.5) H15E(0.5) H15F(0.5) C159(0.5) H15A(0.5) H15B(0.5) H15C(0.5) O42(0.5)
 C160(0.5) C161(0.5) H16D(0.5) H16E(0.5) H16F(0.5) C162(0.5) H16G(0.5)
 H16H(0.5) H16I(0.5) O43(0.5) C163(0.5) C164(0.5) H16P(0.5) H16Q(0.5) H16R(0.5)
 C165(0.5) H16S(0.5) H16T(0.5) H16U(0.5) O44(0.5) C166(0.5) C167(0.5) H16J(0.5)
 H16K(0.5) H16L(0.5) C168(0.5) H16M(0.5) H16N(0.5) H16O(0.5) C169(0.5)
 H16A(0.5) H16B(0.5) H16C(0.5) C170(0.5) C177(0.5) H177(0.5) C172(0.5)
 C173(0.5) H173(0.5) C174(0.5) H174(0.5) C175(0.5) H175(0.5) C176(0.5) H176(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C41(H41), C40(H40), C39(H39), C38(H38), N3(H3), N4(H4), N5(H5),
 N6(H6), N7(H7), N9(H9), N10(H10A), N12(H12), C112(H112), C113(H113),
 C114(H114), C115(H115), C116(H116), C107(H107), C108(H108), C109(H109),
 C110(H110), C111(H111), N17(H17), N18(H18), N19(H19), C3(H3A), C4(H4A),
 C6(H6A), C7(H7A), C10(H10), C12(H12A), C14(H14), C17(H17A), C18(H18A),
 C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C29(H29), C35(H35), C31(H31),
  C32(H32), C33(H33), C34(H34), C37(H37), C45(H45), C46(H46), C48(H48),
 C49(H49), C52(H52), C54(H54), C56(H56), C59(H59), C60(H60), C62(H62), C63(H63),
  C66(H66), C67(H67), C69(H69), C70(H70), C74(H74), C75(H75), C77(H77),
 C78(H78), C81(H81), C83(H83), C85(H85), C88(H88), C89(H89), C91(H91), C92(H92),
  C95(H95), C96(H96), C97(H97), C98(H98), C94(H94), C101(H101), C102(H102),
 C104(H104), C105(H105), C121(H121), C120(H120), C119(H119), C118(H118),
 C117(H117), C122(H122), C126(H126), C125(H125), C124(H124), C123(H123),
 C129(H129), C130(H130), C132(H132), C133(H133), C136(H136), C138(H138),
 C140(H140), C143(H143), C144(H144), C146(H146), C147(H147), C151(H151),
 C152(H152), C154(H154), C155(H155), C177(H177), C173(H173), C174(H174),
 C175(H175), C176(H176)
5.b Fitted hexagon refined as free rotating group:
 N2(C42,C41,C40,C39,C38), N13(C112,C113,C114,C115,C116), N14(C107,C108,C109,
 C110,C111), C35(N1,C31,C32,C33,C34), C95(C96,C97,C98,N11,C94), C121(C120,C119,
 C118,C117,N15), C122(N16,C126,C125,C124,C123), C177(C172,C173,C174,C175,C176)
5.c Idealised Me refined as rotating group:
 C158(H15D,H15E,H15F), C159(H15A,H15B,H15C), C161(H16D,H16E,H16F), C162(H16G,
 H16H,H16I), C164(H16P,H16Q,H16R), C165(H16S,H16T,H16U), C167(H16J,H16K,H16L),
 C168(H16M,H16N,H16O), C169(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.13913(6) 0.59844(2) 0.56180(2) 0.05467(18) Uani 1 1 d . . . . .
Cd2 Cd 0.07659(5) 0.64181(2) 0.54267(2) 0.04259(14) Uani 1 1 d . . . . .
Cd3 Cd -0.22069(5) -0.10165(2) 1.09431(2) 0.04718(16) Uani 1 1 d . . . . .
Cd4 Cd 0.44635(3) 0.41954(2) 1.09076(2) 0.02904(11) Uani 1 1 d . . . . .
Cd5 Cd 0.30142(4) 0.38479(2) 1.17252(2) 0.04569(14) Uani 1 1 d . . . . .
Cd6 Cd 0.39491(4) 0.33945(2) 1.08870(2) 0.03235(11) Uani 1 1 d . . . . .
Cd7 Cd 0.15567(4) 0.13774(2) 0.61683(2) 0.03649(12) Uani 1 1 d . . . . .
O1 O -0.1272(8) 0.5947(2) 0.49692(18) 0.103(3) Uani 1 1 d . . . . .
O2 O -0.0169(6) 0.62928(17) 0.48884(18) 0.073(2) Uani 1 1 d . . . . .
O3 O -0.1769(6) 0.66229(13) 0.29990(17) 0.0620(18) Uani 1 1 d . . . . .
O4 O -0.3552(5) 0.68867(12) 0.13112(18) 0.0540(15) Uani 1 1 d . . . . .
O5 O -0.1694(6) 0.85357(13) 0.1244(2) 0.072(2) Uani 1 1 d . . . . .
O6 O -0.3834(4) 0.57328(10) 0.14409(14) 0.0356(10) Uani 1 1 d . . . . .
O7 O -0.4077(4) 0.41185(11) 0.13422(15) 0.0379(11) Uani 1 1 d . . . . .
O8 O 0.3805(4) 0.45613(11) 0.12710(16) 0.0462(13) Uani 1 1 d . . . . .
O9 O 0.3281(6) 0.43591(14) 0.1819(2) 0.069(2) Uani 1 1 d . . . . .
O10 O 0.2753(6) 0.60673(13) 0.16582(17) 0.0597(17) Uani 1 1 d . . . . .
O11 O 0.1827(4) 0.74168(12) 0.21307(16) 0.0476(13) Uani 1 1 d . . . . .
O12 O 0.1449(4) 0.67255(11) 0.33895(13) 0.0338(10) Uani 1 1 d . . . . .
O13 O 0.3484(5) 0.61568(16) 0.53696(18) 0.0647(18) Uani 1 1 d . . . . .
O14 O 0.1944(5) 0.60716(12) 0.52769(15) 0.0527(15) Uani 1 1 d . . . . .
O15 O 0.1901(6) 0.65308(14) 0.5929(2) 0.073(2) Uani 1 1 d . . . . .
O16 O -0.0298(6) 0.67283(13) 0.5672(2) 0.0653(19) Uani 1 1 d . . . . .
O17 O -0.1571(6) 0.64585(14) 0.5858(2) 0.074(2) Uani 1 1 d . . . . .
O18 O 0.0245(5) 0.60145(13) 0.57954(17) 0.0564(16) Uani 1 1 d . . . . .
O19 O 0.1466(7) 0.5860(2) 0.6211(3) 0.092(3) Uani 1 1 d . . . . .
O20 O -0.1256(7) 0.54247(14) 0.57006(19) 0.076(2) Uani 1 1 d . . . . .
O21 O -0.1537(6) 0.57221(13) 0.62129(19) 0.0672(19) Uani 1 1 d . . . . .
O22 O -0.1104(5) 0.40443(12) 0.68064(16) 0.0531(15) Uani 1 1 d . . . . .
O23 O 0.0579(4) 0.29379(11) 0.78504(15) 0.0454(13) Uani 1 1 d . . . . .
O24 O 0.0411(4) 0.17902(11) 0.61698(14) 0.0397(11) Uani 1 1 d . . . . .
O25 O 0.1013(5) 0.16130(13) 0.67432(17) 0.0602(17) Uani 1 1 d . . . . .
O26 O 0.2460(5) 0.09421(13) 0.6294(3) 0.072(2) Uani 1 1 d . . . . .
O27 O 0.0704(4) 0.42715(11) 0.85586(16) 0.0429(12) Uani 1 1 d . . . . .
O28 O 0.3307(4) 0.41730(12) 1.04019(14) 0.0404(11) Uani 1 1 d . . . . .
O29 O 0.2821(4) 0.36986(13) 1.05560(15) 0.0447(12) Uani 1 1 d . . . . .
O30 O 0.4136(4) 0.37979(9) 1.12957(13) 0.0317(10) Uani 1 1 d . . . . .
O31 O 0.1790(10) 0.3898(3) 1.1265(3) 0.146(5) Uani 1 1 d . . . . .
O32 O 0.2873(7) 0.33160(15) 1.1674(2) 0.083(3) Uani 1 1 d . . . . .
O33 O 0.2947(4) 0.30504(13) 1.11147(17) 0.0505(14) Uani 1 1 d . . . . .
O34 O 0.0339(4) 0.17629(11) 1.16568(14) 0.0421(12) Uani 1 1 d . . . . .
O35 O 0.0797(4) 0.17487(11) 1.35139(14) 0.0393(11) Uani 1 1 d . . . . .
O36 O 0.1651(4) 0.14227(14) 1.55093(15) 0.0470(13) Uani 1 1 d . . . . .
O37 O 0.0221(4) 0.12230(10) 1.55815(14) 0.0412(12) Uani 1 1 d . . . . .
O38 O -0.0793(6) 0.05755(12) 1.25966(17) 0.065(2) Uani 1 1 d . . . . .
O39 O -0.1758(6) -0.04967(14) 1.08781(18) 0.075(2) Uani 1 1 d . . . . .
O40 O -0.1376(6) -0.07326(13) 1.1440(2) 0.071(2) Uani 1 1 d . . . . .
N2 N 0.1283(8) 0.6831(2) 0.5064(3) 0.129(3) Uani 1 1 d . . . . .
C42 C 0.2177(8) 0.6967(2) 0.5131(3) 0.129(3) Uani 1 1 d G . . . .
H42 H 0.261103 0.689383 0.534017 0.155 Uiso 1 1 calc R . . . .
C41 C 0.2437(7) 0.7211(2) 0.4892(3) 0.129(3) Uani 1 1 d G . . . .
H41 H 0.304798 0.730347 0.493776 0.155 Uiso 1 1 calc R . . . .
C40 C 0.1802(9) 0.7318(2) 0.4586(3) 0.129(3) Uani 1 1 d G . . . .
H40 H 0.197912 0.748420 0.442232 0.155 Uiso 1 1 calc R . . . .
C39 C 0.0907(8) 0.7182(2) 0.4519(3) 0.129(3) Uani 1 1 d G . . . .
H39 H 0.047332 0.725529 0.430928 0.155 Uiso 1 1 calc R . . . .
C38 C 0.0648(7) 0.6939(2) 0.4758(3) 0.129(3) Uani 1 1 d G . . . .
H38 H 0.003635 0.684564 0.471169 0.155 Uiso 1 1 calc R . . . .
N3 N -0.1756(6) 0.61064(15) 0.30829(18) 0.0479(17) Uani 1 1 d . . . . .
H3 H -0.182590 0.592631 0.296166 0.057 Uiso 1 1 calc R . . . .
N4 N -0.2501(4) 0.54928(13) 0.1722(2) 0.0394(14) Uani 1 1 d . . . . .
H4 H -0.193900 0.552740 0.184795 0.047 Uiso 1 1 calc R . . . .
N5 N -0.2334(5) 0.71231(14) 0.1684(2) 0.0514(18) Uani 1 1 d . . . . .
H5 H -0.187253 0.708531 0.186939 0.062 Uiso 1 1 calc R . . . .
N6 N 0.2886(5) 0.64880(16) 0.35330(17) 0.0430(15) Uani 1 1 d . . . . .
H6 H 0.342539 0.643926 0.343249 0.052 Uiso 1 1 calc R . . . .
N7 N 0.2988(5) 0.57967(13) 0.22346(19) 0.0458(16) Uani 1 1 d . . . . .
H7 H 0.301919 0.581240 0.249547 0.055 Uiso 1 1 calc R . . . .
N8 N 0.2948(5) 0.72388(13) 0.17327(19) 0.0405(14) Uani 1 1 d . . . . .
N9 N -0.0648(5) 0.44686(13) 0.71635(18) 0.0436(15) Uani 1 1 d . . . . .
H9 H -0.042094 0.453248 0.740014 0.052 Uiso 1 1 calc R . . . .
N10 N -0.0177(4) 0.29832(12) 0.72363(16) 0.0319(12) Uani 1 1 d . . . . .
H10A H -0.052690 0.310986 0.708092 0.038 Uiso 1 1 calc R . . . .
N12 N 0.0649(5) 0.37993(14) 0.88430(17) 0.0404(14) Uani 1 1 d . . . . .
H12 H 0.040797 0.361211 0.880867 0.048 Uiso 1 1 calc R . . . .
N13 N 0.5290(6) 0.45701(12) 1.0602(2) 0.0917(17) Uani 1 1 d . . . . .
C112 C 0.6148(6) 0.45052(11) 1.0440(3) 0.0917(17) Uani 1 1 d G . . . .
H112 H 0.636093 0.429703 1.042475 0.110 Uiso 1 1 calc R . . . .
C113 C 0.6693(5) 0.47449(15) 1.0302(3) 0.0917(17) Uani 1 1 d G . . . .
H113 H 0.727963 0.470055 1.019218 0.110 Uiso 1 1 calc R . . . .
C114 C 0.6381(6) 0.50495(12) 1.0325(3) 0.0917(17) Uani 1 1 d G . . . .
H114 H 0.675404 0.521335 1.023092 0.110 Uiso 1 1 calc R . . . .
C115 C 0.5523(6) 0.51144(10) 1.0486(3) 0.0917(17) Uani 1 1 d G . . . .
H115 H 0.530975 0.532263 1.050222 0.110 Uiso 1 1 calc R . . . .
C116 C 0.4977(5) 0.48747(14) 1.0625(3) 0.0917(17) Uani 1 1 d G . . . .
H116 H 0.439103 0.491911 1.073479 0.110 Uiso 1 1 calc R . . . .
N14 N 0.4216(4) 0.31283(12) 1.03258(12) 0.0466(16) Uani 1 1 d . . . . .
C107 C 0.5035(4) 0.29516(15) 1.02991(19) 0.073(3) Uani 1 1 d G . . . .
H107 H 0.545130 0.291397 1.052993 0.087 Uiso 1 1 calc R . . . .
C108 C 0.5246(5) 0.28300(19) 0.9934(2) 0.106(5) Uani 1 1 d G . . . .
H108 H 0.580589 0.270919 0.991621 0.127 Uiso 1 1 calc R . . . .
C109 C 0.4638(7) 0.2885(2) 0.95967(18) 0.108(5) Uani 1 1 d G . . . .
H109 H 0.478162 0.280189 0.934754 0.130 Uiso 1 1 calc R . . . .
C110 C 0.3819(6) 0.30617(19) 0.96235(14) 0.088(4) Uani 1 1 d G . . . .
H110 H 0.340276 0.309938 0.939258 0.105 Uiso 1 1 calc R . . . .
C111 C 0.3608(4) 0.31834(15) 0.99880(17) 0.070(3) Uani 1 1 d G . . . .
H111 H 0.304816 0.330416 1.000630 0.083 Uiso 1 1 calc R . . . .
N17 N 0.0436(4) 0.21449(12) 1.21236(17) 0.0327(12) Uani 1 1 d . . . . .
H17 H 0.019582 0.220149 1.234565 0.039 Uiso 1 1 calc R . . . .
N18 N 0.0129(4) 0.12908(13) 1.36855(16) 0.0327(12) Uani 1 1 d . . . . .
H18 H -0.019108 0.112851 1.358934 0.039 Uiso 1 1 calc R . . . .
N19 N -0.0604(6) 0.06807(14) 1.19571(19) 0.0483(17) Uani 1 1 d . . . . .
H19 H -0.047986 0.082965 1.179072 0.058 Uiso 1 1 calc R . . . .
C1 C -0.0789(9) 0.6113(2) 0.4760(3) 0.064(3) Uani 1 1 d . . . . .
C2 C -0.1014(8) 0.6097(2) 0.4317(2) 0.060(2) Uani 1 1 d . . . . .
C3 C -0.0601(8) 0.6307(2) 0.4075(3) 0.061(2) Uani 1 1 d . . . . .
H3A H -0.015084 0.645089 0.419106 0.074 Uiso 1 1 calc R . . . .
C4 C -0.0824(7) 0.6313(2) 0.3670(3) 0.057(2) Uani 1 1 d . . . . .
H4A H -0.052389 0.645855 0.350863 0.069 Uiso 1 1 calc R . . . .
C5 C -0.1483(7) 0.61074(19) 0.3500(2) 0.050(2) Uani 1 1 d . . . . .
C6 C -0.1843(9) 0.5881(2) 0.3734(3) 0.073(3) Uani 1 1 d . . . . .
H6A H -0.224957 0.572504 0.361636 0.088 Uiso 1 1 calc R . . . .
C7 C -0.1614(10) 0.5881(2) 0.4141(3) 0.074(3) Uani 1 1 d . . . . .
H7A H -0.187972 0.572647 0.429993 0.089 Uiso 1 1 calc R . . . .
C8 C -0.1915(6) 0.63670(17) 0.2863(2) 0.0439(18) Uani 1 1 d . . . . .
C9 C -0.2227(5) 0.63274(16) 0.2427(2) 0.0374(15) Uani 1 1 d . . . . .
C10 C -0.2399(5) 0.60427(16) 0.2236(2) 0.0350(15) Uani 1 1 d . . . . .
H10 H -0.228626 0.585440 0.237794 0.042 Uiso 1 1 calc R . . . .
C11 C -0.2734(5) 0.60372(15) 0.1837(2) 0.0343(14) Uani 1 1 d . . . . .
C12 C -0.2876(5) 0.63089(15) 0.1624(2) 0.0324(14) Uani 1 1 d . . . . .
H12A H -0.308969 0.630263 0.134952 0.039 Uiso 1 1 calc R . . . .
C13 C -0.2702(5) 0.65930(15) 0.1815(2) 0.0360(15) Uani 1 1 d . . . . .
C14 C -0.2397(5) 0.65957(15) 0.2212(2) 0.0384(16) Uani 1 1 d . . . . .
H14 H -0.230061 0.678940 0.234290 0.046 Uiso 1 1 calc R . . . .
C15 C -0.3084(5) 0.57406(15) 0.1645(2) 0.0345(15) Uani 1 1 d . . . . .
C16 C -0.2731(5) 0.51825(15) 0.1612(2) 0.0380(16) Uani 1 1 d . . . . .
C17 C -0.2013(6) 0.49999(18) 0.1485(3) 0.053(2) Uani 1 1 d . . . . .
H17A H -0.140437 0.508760 0.145225 0.063 Uiso 1 1 calc R . . . .
C18 C -0.2172(6) 0.46925(19) 0.1405(3) 0.055(2) Uani 1 1 d . . . . .
H18A H -0.167284 0.456688 0.131809 0.066 Uiso 1 1 calc R . . . .
C19 C -0.3063(6) 0.45646(16) 0.1450(2) 0.0444(18) Uani 1 1 d . . . . .
C20 C -0.3786(6) 0.47536(17) 0.1566(2) 0.0437(17) Uani 1 1 d . . . . .
H20 H -0.440375 0.466919 0.158844 0.052 Uiso 1 1 calc R . . . .
C21 C -0.3623(5) 0.50609(17) 0.1648(2) 0.0415(17) Uani 1 1 d . . . . .
H21 H -0.412259 0.518860 0.172981 0.050 Uiso 1 1 calc R . . . .
C22 C -0.3240(6) 0.42279(17) 0.1355(2) 0.0416(17) Uani 1 1 d . . . . .
C23 C -0.2917(6) 0.68826(16) 0.1573(2) 0.0444(18) Uani 1 1 d . . . . .
C24 C -0.2395(7) 0.74295(17) 0.1531(3) 0.058(2) Uani 1 1 d . . . . .
C25 C -0.3173(8) 0.7547(2) 0.1314(3) 0.066(3) Uani 1 1 d . . . . .
H25 H -0.371765 0.742082 0.125161 0.079 Uiso 1 1 calc R . . . .
C26 C -0.3163(8) 0.78531(19) 0.1186(3) 0.067(3) Uani 1 1 d . . . . .
H26 H -0.370853 0.793350 0.103601 0.080 Uiso 1 1 calc R . . . .
C27 C -0.2400(8) 0.80398(18) 0.1269(3) 0.063(3) Uani 1 1 d . . . . .
C28 C -0.1605(8) 0.7917(2) 0.1480(3) 0.074(3) Uani 1 1 d . . . . .
H28 H -0.105307 0.804215 0.153409 0.089 Uiso 1 1 calc R . . . .
C29 C -0.1607(8) 0.7616(2) 0.1614(4) 0.078(4) Uani 1 1 d . . . . .
H29 H -0.106263 0.753548 0.176448 0.094 Uiso 1 1 calc R . . . .
C30 C -0.2389(8) 0.83694(18) 0.1139(3) 0.058(2) Uani 1 1 d . . . . .
C35 C -0.3153(11) 0.5653(4) 0.5213(6) 0.2288(9) Uani 1 1 d . U . . .
H35 H -0.268475 0.553632 0.509029 0.275 Uiso 1 1 calc R . . . .
N1 N -0.2879(9) 0.5904(5) 0.5455(6) 0.2288(9) Uani 1 1 d G U . . .
C31 C -0.3564(13) 0.6074(4) 0.5636(6) 0.2288(9) Uani 1 1 d G U . . .
H31 H -0.337665 0.624558 0.580101 0.275 Uiso 1 1 calc R . . . .
C32 C -0.4522(11) 0.5995(4) 0.5574(6) 0.2288(9) Uani 1 1 d G U . . .
H32 H -0.498997 0.611175 0.569703 0.275 Uiso 1 1 calc R . . . .
C33 C -0.4796(9) 0.5745(5) 0.5332(6) 0.2288(9) Uani 1 1 d G U . . .
H33 H -0.545070 0.569021 0.528968 0.275 Uiso 1 1 calc R . . . .
C34 C -0.4111(13) 0.5574(4) 0.5152(6) 0.2288(9) Uani 1 1 d G U . . .
H34 H -0.429811 0.540249 0.498630 0.275 Uiso 1 1 calc R . . . .
C36 C -0.1052(8) 0.66980(18) 0.5848(3) 0.059(3) Uani 1 1 d . . . . .
C37 C 0.0628(9) 0.5877(3) 0.6098(3) 0.076(3) Uani 1 1 d . . . . .
H37 H 0.020236 0.577227 0.625780 0.091 Uiso 1 1 calc R . . . .
C43 C 0.2731(8) 0.6152(2) 0.5146(2) 0.054(2) Uani 1 1 d . . . . .
C44 C 0.2758(7) 0.6243(2) 0.4724(2) 0.052(2) Uani 1 1 d . . . . .
C45 C 0.1963(7) 0.6206(2) 0.4456(2) 0.053(2) Uani 1 1 d . . . . .
H45 H 0.139078 0.612278 0.454422 0.063 Uiso 1 1 calc R . . . .
C46 C 0.1999(7) 0.6290(2) 0.4063(2) 0.050(2) Uani 1 1 d . . . . .
H46 H 0.145832 0.625916 0.388001 0.060 Uiso 1 1 calc R . . . .
C47 C 0.2800(7) 0.64162(19) 0.3938(2) 0.0470(19) Uani 1 1 d . . . . .
C48 C 0.3612(7) 0.6461(3) 0.4204(3) 0.064(3) Uani 1 1 d . . . . .
H48 H 0.417231 0.655415 0.411825 0.076 Uiso 1 1 calc R . . . .
C49 C 0.3573(8) 0.6367(3) 0.4592(3) 0.070(3) Uani 1 1 d . . . . .
H49 H 0.412367 0.638781 0.477208 0.084 Uiso 1 1 calc R . . . .
C50 C 0.2201(5) 0.66262(14) 0.32874(19) 0.0322(14) Uani 1 1 d . . . . .
C51 C 0.2422(5) 0.66316(15) 0.28564(19) 0.0313(14) Uani 1 1 d . . . . .
C52 C 0.2296(5) 0.69040(15) 0.26414(19) 0.0305(13) Uani 1 1 d . . . . .
H52 H 0.214898 0.709125 0.277163 0.037 Uiso 1 1 calc R . . . .
C53 C 0.2386(5) 0.69017(15) 0.2236(2) 0.0339(14) Uani 1 1 d . . . . .
C54 C 0.2533(5) 0.66228(15) 0.20414(19) 0.0321(14) Uani 1 1 d . . . . .
H54 H 0.255593 0.662019 0.176065 0.039 Uiso 1 1 calc R . . . .
C55 C 0.2647(5) 0.63478(14) 0.2256(2) 0.0320(14) Uani 1 1 d . . . . .
C56 C 0.2617(5) 0.63567(15) 0.2667(2) 0.0335(14) Uani 1 1 d . . . . .
H56 H 0.273115 0.617313 0.281907 0.040 Uiso 1 1 calc R . . . .
C57 C 0.2343(5) 0.72126(15) 0.20262(19) 0.0339(14) Uani 1 1 d . . . . .
C58 C 0.3131(6) 0.75081(17) 0.1514(2) 0.0438(18) Uani 1 1 d . . . . .
C59 C 0.2656(8) 0.7789(2) 0.1547(3) 0.059(2) Uani 1 1 d . . . . .
H59 H 0.216057 0.780776 0.172153 0.071 Uiso 1 1 calc R . . . .
C60 C 0.2912(8) 0.8040(2) 0.1325(3) 0.065(3) Uani 1 1 d . . . . .
H60 H 0.257617 0.823027 0.134431 0.079 Uiso 1 1 calc R . . . .
C61 C 0.3635(7) 0.80226(18) 0.1079(3) 0.049(2) Uani 1 1 d . . . . .
C62 C 0.4086(7) 0.77426(18) 0.1040(2) 0.050(2) Uani 1 1 d . . . . .
H62 H 0.457305 0.772484 0.086189 0.060 Uiso 1 1 calc R . . . .
C63 C 0.3842(6) 0.74872(17) 0.1256(2) 0.0455(19) Uani 1 1 d . . . . .
H63 H 0.416487 0.729622 0.122726 0.055 Uiso 1 1 calc R . . . .
C64 C 0.2787(6) 0.60592(16) 0.2022(2) 0.0416(17) Uani 1 1 d . . . . .
C65 C 0.3152(6) 0.54984(17) 0.2073(2) 0.0442(18) Uani 1 1 d . . . . .
C66 C 0.3558(7) 0.54566(19) 0.1718(3) 0.056(2) Uani 1 1 d . . . . .
H66 H 0.375580 0.563059 0.157265 0.067 Uiso 1 1 calc R . . . .
C67 C 0.3677(7) 0.51586(19) 0.1573(3) 0.055(2) Uani 1 1 d . . . . .
H67 H 0.394334 0.513211 0.132526 0.066 Uiso 1 1 calc R . . . .
C68 C 0.3418(6) 0.48994(18) 0.1781(2) 0.0445(18) Uani 1 1 d . . . . .
C69 C 0.3080(8) 0.49460(18) 0.2150(3) 0.056(2) Uani 1 1 d . . . . .
H69 H 0.294436 0.477145 0.230745 0.068 Uiso 1 1 calc R . . . .
C70 C 0.2935(7) 0.52411(19) 0.2296(3) 0.055(2) Uani 1 1 d . . . . .
H70 H 0.268773 0.526711 0.254796 0.066 Uiso 1 1 calc R . . . .
C71 C 0.3505(5) 0.45860(16) 0.1618(3) 0.0427(17) Uani 1 1 d . . . . .
C72 C -0.1356(8) 0.54617(19) 0.6068(3) 0.063(3) Uani 1 1 d . . . . .
C73 C -0.1219(7) 0.51934(18) 0.6349(3) 0.052(2) Uani 1 1 d . . . . .
C74 C -0.1108(8) 0.48907(19) 0.6208(2) 0.059(3) Uani 1 1 d . . . . .
H74 H -0.112455 0.485512 0.592905 0.071 Uiso 1 1 calc R . . . .
C75 C -0.0974(8) 0.46379(18) 0.6472(2) 0.056(2) Uani 1 1 d . . . . .
H75 H -0.094211 0.443165 0.637555 0.068 Uiso 1 1 calc R . . . .
C76 C -0.0889(6) 0.46997(17) 0.6876(2) 0.0449(18) Uani 1 1 d . . . . .
C77 C -0.0999(8) 0.49975(17) 0.7014(2) 0.054(2) Uani 1 1 d . . . . .
H77 H -0.095464 0.503547 0.729202 0.064 Uiso 1 1 calc R . . . .
C78 C -0.1169(8) 0.52388(18) 0.6755(3) 0.058(2) Uani 1 1 d . . . . .
H78 H -0.125561 0.544131 0.685681 0.069 Uiso 1 1 calc R . . . .
C79 C -0.0732(5) 0.41598(16) 0.7110(2) 0.0348(14) Uani 1 1 d . . . . .
C80 C -0.0375(5) 0.39591(15) 0.74544(18) 0.0312(14) Uani 1 1 d . . . . .
C81 C -0.0308(5) 0.36442(15) 0.7373(2) 0.0332(14) Uani 1 1 d . . . . .
H81 H -0.046752 0.357156 0.710991 0.040 Uiso 1 1 calc R . . . .
C82 C -0.0011(5) 0.34340(14) 0.76700(19) 0.0296(13) Uani 1 1 d . . . . .
C83 C 0.0209(5) 0.35441(15) 0.8056(2) 0.0326(14) Uani 1 1 d . . . . .
H83 H 0.039527 0.340242 0.826385 0.039 Uiso 1 1 calc R . . . .
C84 C 0.0159(5) 0.38575(15) 0.81396(18) 0.0305(13) Uani 1 1 d . . . . .
C85 C -0.0147(5) 0.40659(15) 0.7838(2) 0.0330(14) Uani 1 1 d . . . . .
H85 H -0.019923 0.428031 0.789652 0.040 Uiso 1 1 calc R . . . .
C86 C 0.0155(5) 0.30974(14) 0.7592(2) 0.0321(14) Uani 1 1 d . . . . .
C87 C -0.0031(5) 0.26853(15) 0.7084(2) 0.0340(14) Uani 1 1 d . . . . .
C88 C -0.0220(8) 0.26396(19) 0.6690(2) 0.063(3) Uani 1 1 d . . . . .
H88 H -0.046988 0.280600 0.652966 0.076 Uiso 1 1 calc R . . . .
C89 C -0.0059(8) 0.23555(19) 0.6512(3) 0.064(3) Uani 1 1 d . . . . .
H89 H -0.021430 0.232956 0.623499 0.077 Uiso 1 1 calc R . . . .
C90 C 0.0316(6) 0.21167(16) 0.6730(2) 0.0410(17) Uani 1 1 d . . . . .
C91 C 0.0422(10) 0.2155(2) 0.7141(3) 0.075(3) Uani 1 1 d . . . . .
H91 H 0.062800 0.198528 0.730539 0.090 Uiso 1 1 calc R . . . .
C92 C 0.0231(10) 0.24349(19) 0.7312(2) 0.076(4) Uani 1 1 d . . . . .
H92 H 0.028235 0.245386 0.759307 0.091 Uiso 1 1 calc R . . . .
C93 C 0.0587(6) 0.18209(16) 0.6542(3) 0.0454(18) Uani 1 1 d . . . . .
C95 C 0.4305(7) 0.1848(3) 0.6624(4) 0.132(3) Uani 1 1 d . . . . .
H95 H 0.478027 0.181851 0.683711 0.158 Uiso 1 1 calc R . . . .
C96 C 0.4377(8) 0.2094(3) 0.6362(4) 0.132(3) Uani 1 1 d G . . . .
H96 H 0.490246 0.223210 0.639527 0.158 Uiso 1 1 calc R . . . .
C97 C 0.3681(12) 0.2136(3) 0.6050(5) 0.132(3) Uani 0.5 1 d G . P . .
H97 H 0.373098 0.230433 0.587104 0.158 Uiso 0.5 1 calc R . P . .
C98 C 0.2913(10) 0.1934(4) 0.6001(4) 0.132(3) Uani 0.5 1 d G . P . .
H98 H 0.243729 0.196297 0.578864 0.158 Uiso 0.5 1 calc R . P . .
N11 N 0.2840(7) 0.1688(3) 0.6264(4) 0.132(3) Uani 1 1 d G . . . .
C94 C 0.3536(8) 0.1645(3) 0.6575(3) 0.132(3) Uani 1 1 d G . . . .
H94 H 0.348656 0.147715 0.675471 0.158 Uiso 1 1 calc R . . . .
C99 C 0.0503(5) 0.39965(15) 0.8536(2) 0.0331(14) Uani 1 1 d . . . . .
C100 C 0.1150(6) 0.38606(16) 0.9217(2) 0.0379(16) Uani 1 1 d . . . . .
C101 C 0.0996(6) 0.36563(19) 0.9529(2) 0.0466(19) Uani 1 1 d . . . . .
H101 H 0.053249 0.349665 0.949181 0.056 Uiso 1 1 calc R . . . .
C102 C 0.1517(6) 0.3688(2) 0.9888(2) 0.0466(18) Uani 1 1 d . . . . .
H102 H 0.140593 0.354927 1.009838 0.056 Uiso 1 1 calc R . . . .
C103 C 0.2207(5) 0.39196(16) 0.9951(2) 0.0372(15) Uani 1 1 d . . . . .
C104 C 0.2331(6) 0.41251(16) 0.9641(2) 0.0393(16) Uani 1 1 d . . . . .
H104 H 0.277740 0.428944 0.968155 0.047 Uiso 1 1 calc R . . . .
C105 C 0.1818(6) 0.40952(17) 0.9277(2) 0.0418(17) Uani 1 1 d . . . . .
H105 H 0.192364 0.423546 0.906804 0.050 Uiso 1 1 calc R . . . .
C106 C 0.2824(6) 0.39340(17) 1.0331(2) 0.0396(16) Uani 1 1 d . . . . .
C121 C 0.1188(18) 0.3690(5) 1.2206(6) 0.229(5) Uani 1 1 d . U . . .
H121 H 0.092581 0.360981 1.195855 0.275 Uiso 1 1 calc R . . . .
C120 C 0.0747(12) 0.3629(4) 1.2552(9) 0.229(5) Uani 1 1 d G U . . .
H120 H 0.018298 0.350727 1.254155 0.275 Uiso 1 1 calc R . . . .
C119 C 0.1130(17) 0.3747(5) 1.2914(6) 0.229(5) Uani 1 1 d G U . . .
H119 H 0.082870 0.370544 1.315030 0.275 Uiso 1 1 calc R . . . .
C118 C 0.1955(18) 0.3926(5) 1.2929(6) 0.229(5) Uani 1 1 d G U . . .
H118 H 0.221725 0.400613 1.317605 0.275 Uiso 1 1 calc R . . . .
C117 C 0.2396(12) 0.3987(4) 1.2583(9) 0.229(5) Uani 1 1 d G U . . .
H117 H 0.296008 0.410867 1.259305 0.275 Uiso 1 1 calc R . . . .
N15 N 0.2013(17) 0.3869(5) 1.2221(6) 0.229(5) Uani 1 1 d G U . . .
C122 C 0.4052(7) 0.34613(18) 1.2456(3) 0.103(4) Uani 1 1 d . U . . .
H122 H 0.363549 0.330436 1.234674 0.124 Uiso 1 1 calc R . . . .
N16 N 0.4135(5) 0.37397(19) 1.2254(2) 0.072(2) Uani 1 1 d G U . . .
C126 C 0.4745(7) 0.39693(18) 1.2414(3) 0.109(5) Uani 1 1 d G U . . .
H126 H 0.480162 0.415954 1.227575 0.131 Uiso 1 1 calc R . . . .
C125 C 0.5271(8) 0.3920(3) 1.2775(3) 0.160(8) Uani 1 1 d G U . . .
H125 H 0.568703 0.407739 1.288370 0.192 Uiso 1 1 calc R . . . .
C124 C 0.5187(8) 0.3642(3) 1.2976(3) 0.141(7) Uani 1 1 d G U . . .
H124 H 0.554667 0.360873 1.322317 0.170 Uiso 1 1 calc R . . . .
C123 C 0.4578(9) 0.3412(2) 1.2817(3) 0.149(7) Uani 1 1 d G U . . .
H123 H 0.452092 0.322222 1.295470 0.179 Uiso 1 1 calc R . . . .
C127 C 0.2671(6) 0.30843(18) 1.1452(3) 0.050(2) Uani 1 1 d . . . . .
C128 C 0.2092(6) 0.28336(16) 1.1621(2) 0.0394(16) Uani 1 1 d . . . . .
C129 C 0.1836(6) 0.25748(18) 1.1404(2) 0.0471(19) Uani 1 1 d . . . . .
H129 H 0.203898 0.255357 1.114353 0.057 Uiso 1 1 calc R . . . .
C130 C 0.1285(7) 0.23423(17) 1.1555(2) 0.0446(19) Uani 1 1 d . . . . .
H130 H 0.112480 0.216329 1.140033 0.053 Uiso 1 1 calc R . . . .
C131 C 0.0971(5) 0.23714(14) 1.1932(2) 0.0316(14) Uani 1 1 d . . . . .
C132 C 0.1221(7) 0.26305(18) 1.2153(2) 0.049(2) Uani 1 1 d . . . . .
H132 H 0.101046 0.265233 1.241203 0.059 Uiso 1 1 calc R . . . .
C133 C 0.1774(8) 0.28595(19) 1.2001(3) 0.059(2) Uani 1 1 d . . . . .
H133 H 0.194041 0.303721 1.215757 0.071 Uiso 1 1 calc R . . . .
C134 C 0.0260(5) 0.18509(15) 1.2000(2) 0.0332(14) Uani 1 1 d . . . . .
C135 C 0.0018(5) 0.16199(14) 1.23158(19) 0.0302(13) Uani 1 1 d . . . . .
C136 C -0.0234(5) 0.13246(15) 1.21776(18) 0.0317(14) Uani 1 1 d . . . . .
H136 H -0.033992 0.128695 1.190009 0.038 Uiso 1 1 calc R . . . .
C137 C -0.0331(5) 0.10843(14) 1.24487(19) 0.0309(14) Uani 1 1 d . . . . .
C138 C -0.0158(5) 0.11431(14) 1.28537(19) 0.0316(14) Uani 1 1 d . . . . .
H138 H -0.020419 0.097922 1.303925 0.038 Uiso 1 1 calc R . . . .
C139 C 0.0082(5) 0.14405(14) 1.2990(2) 0.0317(14) Uani 1 1 d . . . . .
C140 C 0.0153(5) 0.16815(14) 1.27121(19) 0.0310(14) Uani 1 1 d . . . . .
H140 H 0.029471 0.188640 1.280100 0.037 Uiso 1 1 calc R . . . .
C141 C 0.0379(5) 0.15079(15) 1.34201(19) 0.0316(14) Uani 1 1 d . . . . .
C142 C 0.0336(5) 0.13032(16) 1.4099(2) 0.0357(15) Uani 1 1 d . . . . .
C143 C -0.0247(5) 0.11337(16) 1.4337(2) 0.0338(14) Uani 1 1 d . . . . .
H143 H -0.076392 0.101635 1.421604 0.041 Uiso 1 1 calc R . . . .
C144 C -0.0077(5) 0.11359(16) 1.4746(2) 0.0365(15) Uani 1 1 d . . . . .
H144 H -0.047937 0.102181 1.490584 0.044 Uiso 1 1 calc R . . . .
C145 C 0.0688(6) 0.13060(16) 1.4924(2) 0.0416(17) Uani 1 1 d . . . . .
C146 C 0.1264(7) 0.1463(2) 1.4688(2) 0.051(2) Uani 1 1 d . . . . .
H146 H 0.179736 0.157115 1.481030 0.061 Uiso 1 1 calc R . . . .
C147 C 0.1106(7) 0.1472(2) 1.4273(2) 0.052(2) Uani 1 1 d . . . . .
H147 H 0.150940 0.158809 1.411570 0.063 Uiso 1 1 calc R . . . .
C148 C 0.0864(6) 0.13157(15) 1.5366(2) 0.0386(17) Uani 1 1 d . . . . .
C149 C -0.0604(6) 0.07568(15) 1.2339(2) 0.0373(15) Uani 1 1 d . . . . .
C150 C -0.0786(6) 0.03808(16) 1.1792(2) 0.0434(18) Uani 1 1 d . . . . .
C151 C -0.0992(7) 0.03620(18) 1.1382(2) 0.0472(19) Uani 1 1 d . . . . .
H151 H -0.099669 0.054507 1.122521 0.057 Uiso 1 1 calc R . . . .
C152 C -0.1187(7) 0.00834(18) 1.1203(2) 0.050(2) Uani 1 1 d . . . . .
H152 H -0.133226 0.007402 1.092288 0.059 Uiso 1 1 calc R . . . .
C153 C -0.1174(7) -0.01889(17) 1.1429(3) 0.049(2) Uani 1 1 d . . . . .
C154 C -0.0924(8) -0.01690(18) 1.1829(3) 0.055(2) Uani 1 1 d . . . . .
H154 H -0.087088 -0.035356 1.198322 0.066 Uiso 1 1 calc R . . . .
C155 C -0.0749(8) 0.01113(18) 1.2013(3) 0.060(3) Uani 1 1 d . . . . .
H155 H -0.060236 0.011993 1.229306 0.072 Uiso 1 1 calc R . . . .
C156 C -0.1449(7) -0.04927(19) 1.1236(3) 0.053(2) Uani 1 1 d . . . . .
O41 O -0.1951(13) 0.4170(4) 0.9893(5) 0.091(5) Uani 0.5 1 d D U P . .
C157 C -0.2042(16) 0.4174(6) 0.9528(5) 0.095(8) Uani 0.5 1 d D U P . .
C158 C -0.139(3) 0.4022(9) 0.9239(10) 0.153(15) Uani 0.5 1 d D U P . .
H15D H -0.078224 0.396279 0.938441 0.229 Uiso 0.5 1 calc GR . P . .
H15E H -0.125896 0.417009 0.902876 0.229 Uiso 0.5 1 calc GR . P . .
H15F H -0.169699 0.383767 0.911972 0.229 Uiso 0.5 1 calc GR . P . .
C159 C -0.2874(16) 0.4357(6) 0.9315(8) 0.091(7) Uani 0.5 1 d D U P . .
H15A H -0.344379 0.433329 0.946204 0.136 Uiso 0.5 1 calc GR . P . .
H15B H -0.300450 0.427718 0.904438 0.136 Uiso 0.5 1 calc GR . P . .
H15C H -0.270126 0.457652 0.930453 0.136 Uiso 0.5 1 calc GR . P . .
O42 O -0.0283(8) 0.4841(3) 0.7913(3) 0.049(3) Uani 0.5 1 d D U P . .
C160 C -0.0614(12) 0.4989(3) 0.8182(4) 0.054(4) Uani 0.5 1 d D U P . .
C161 C -0.098(2) 0.4825(6) 0.8546(6) 0.096(8) Uani 0.5 1 d D U P . .
H16D H -0.154428 0.470178 0.846205 0.145 Uiso 0.5 1 calc GR . P . .
H16E H -0.114312 0.497990 0.874121 0.145 Uiso 0.5 1 calc GR . P . .
H16F H -0.047783 0.468825 0.866585 0.145 Uiso 0.5 1 calc GR . P . .
C162 C -0.064(2) 0.5345(3) 0.8154(8) 0.089(7) Uani 0.5 1 d D U P . .
H16G H -0.011543 0.541762 0.800430 0.133 Uiso 0.5 1 calc GR . P . .
H16H H -0.057696 0.543355 0.842272 0.133 Uiso 0.5 1 calc GR . P . .
H16I H -0.125036 0.541057 0.801844 0.133 Uiso 0.5 1 calc GR . P . .
O43 O 0.1837(8) 0.4556(2) 0.7155(3) 0.043(2) Uani 0.5 1 d D U P . .
C163 C 0.1633(14) 0.4825(2) 0.7063(4) 0.062(5) Uani 0.5 1 d D U P . .
C164 C 0.1423(13) 0.4949(4) 0.6637(4) 0.056(4) Uani 0.5 1 d D U P . .
H16P H 0.186440 0.485452 0.646176 0.084 Uiso 0.5 1 calc GR . P . .
H16Q H 0.150605 0.517480 0.663717 0.084 Uiso 0.5 1 calc GR . P . .
H16R H 0.076542 0.489806 0.654178 0.084 Uiso 0.5 1 calc GR . P . .
C165 C 0.1776(18) 0.5084(5) 0.7375(6) 0.084(7) Uani 0.5 1 d D U P . .
H16S H 0.122840 0.508961 0.753769 0.125 Uiso 0.5 1 calc GR . P . .
H16T H 0.183142 0.528381 0.724028 0.125 Uiso 0.5 1 calc GR . P . .
H16U H 0.235966 0.504447 0.754610 0.125 Uiso 0.5 1 calc GR . P . .
O44 O 0.4268(8) 0.3890(3) 0.6233(3) 0.051(3) Uani 0.5 1 d D U P . .
C166 C 0.3807(11) 0.3707(3) 0.6014(4) 0.053(4) Uani 0.5 1 d D U P . .
C167 C 0.3299(16) 0.3419(4) 0.6164(7) 0.080(6) Uani 0.5 1 d D U P . .
H16J H 0.357663 0.323196 0.605545 0.121 Uiso 0.5 1 calc GR . P . .
H16K H 0.261817 0.342908 0.607776 0.121 Uiso 0.5 1 calc GR . P . .
H16L H 0.338029 0.341229 0.645556 0.121 Uiso 0.5 1 calc GR . P . .
C168 C 0.3765(19) 0.3729(6) 0.5557(4) 0.084(7) Uani 0.5 1 d D U P . .
H16M H 0.309917 0.374959 0.545047 0.126 Uiso 0.5 1 calc GR . P . .
H16N H 0.403994 0.354086 0.545004 0.126 Uiso 0.5 1 calc GR . P . .
H16O H 0.412872 0.390995 0.548036 0.126 Uiso 0.5 1 calc GR . P . .
O45 O 0.4515(9) 0.2537(3) 0.7742(4) 0.131(3) Uani 1 1 d D U . . .
C169 C 0.297(3) 0.2727(7) 0.7008(10) 0.131(3) Uani 0.5 1 d D U P . .
H16A H 0.269848 0.264675 0.675142 0.196 Uiso 0.5 1 calc GR . P . .
H16B H 0.363452 0.278476 0.698879 0.196 Uiso 0.5 1 calc GR . P . .
H16C H 0.260292 0.291014 0.707997 0.196 Uiso 0.5 1 calc GR . P . .
C170 C 0.2903(16) 0.2476(8) 0.7329(8) 0.131(3) Uani 0.5 1 d D U P . .
C171 C 0.3792(11) 0.2400(3) 0.7609(5) 0.131(3) Uani 1 1 d D U . . .
C177 C 0.4257(15) 0.1937(5) 0.8017(8) 0.131(3) Uani 0.5 1 d . U P . .
H177 H 0.478793 0.205651 0.812038 0.157 Uiso 0.5 1 calc R . P . .
C172 C 0.3599(19) 0.2064(4) 0.7733(8) 0.131(3) Uani 0.5 1 d DG U P . .
C173 C 0.2823(16) 0.1889(5) 0.7582(7) 0.131(3) Uani 0.5 1 d G U P . .
H173 H 0.237337 0.197566 0.738768 0.157 Uiso 0.5 1 calc R . P . .
C174 C 0.2705(15) 0.1588(5) 0.7714(7) 0.131(3) Uani 0.5 1 d G U P . .
H174 H 0.217462 0.146810 0.761089 0.157 Uiso 0.5 1 calc R . P . .
C175 C 0.3363(18) 0.1461(4) 0.7998(7) 0.131(3) Uani 0.5 1 d G U P . .
H175 H 0.328252 0.125474 0.808885 0.157 Uiso 0.5 1 calc R . P . .
C176 C 0.4139(16) 0.1636(5) 0.8150(7) 0.131(3) Uani 0.5 1 d G U P . .
H176 H 0.458918 0.154894 0.834359 0.157 Uiso 0.5 1 calc R . 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
Cd1 O1 2.213(6) . ?
Cd1 O17 2.222(6) . ?
Cd1 O18 2.334(7) . ?
Cd1 O20 2.437(6) . ?
Cd1 O21 2.327(6) . ?
Cd1 N1 2.148(11) . ?
Cd1 C72 2.716(8) . ?
Cd2 O2 2.222(6) . ?
Cd2 O14 2.317(6) . ?
Cd2 O15 2.286(7) . ?
Cd2 O16 2.216(6) . ?
Cd2 O18 2.293(6) . ?
Cd2 N2 2.312(6) . ?
Cd3 O5 2.273(6) 1_546 ?
Cd3 O13 2.312(6) 4_566 ?
Cd3 O14 2.471(6) 4_566 ?
Cd3 O15 2.548(7) 4_566 ?
Cd3 O19 2.240(9) 4_566 ?
Cd3 O39 2.345(6) . ?
Cd3 O40 2.316(6) . ?
Cd3 C30 2.748(8) 1_546 ?
Cd3 C43 2.747(8) 4_566 ?
Cd3 C156 2.656(8) . ?
Cd4 O7 2.448(5) 1_656 ?
Cd4 O8 2.244(5) 1_556 ?
Cd4 O28 2.264(5) . ?
Cd4 O30 2.228(4) . ?
Cd4 O37 2.405(5) 4_665 ?
Cd4 N13 2.284(4) . ?
Cd5 O9 2.256(6) 1_556 ?
Cd5 O30 2.234(5) . ?
Cd5 O31 2.236(12) . ?
Cd5 O32 2.310(6) . ?
Cd5 N15 2.271(16) . ?
Cd5 N16 2.332(7) . ?
Cd6 O24 2.337(5) 4_666 ?
Cd6 O29 2.281(5) . ?
Cd6 O30 2.223(4) . ?
Cd6 O33 2.225(5) . ?
Cd6 N14 2.270(4) . ?
Cd7 O7 2.408(5) 4_666 ?
Cd7 O24 2.402(5) . ?
Cd7 O25 2.368(6) . ?
Cd7 O26 2.289(6) . ?
Cd7 O36 2.245(5) 1_554 ?
Cd7 C22 2.697(7) 4_666 ?
Cd7 C93 2.717(8) . ?
Cd7 N11 2.251(7) . ?
O1 C1 1.245(13) . ?
O2 C1 1.219(13) . ?
O3 C8 1.207(9) . ?
O4 C23 1.205(10) . ?
O5 C30 1.241(12) . ?
O6 C15 1.214(9) . ?
O7 C22 1.265(9) . ?
O8 C71 1.279(10) . ?
O9 C71 1.245(10) . ?
O10 C64 1.225(9) . ?
O11 C57 1.211(8) . ?
O12 C50 1.215(8) . ?
O13 C43 1.251(12) . ?
O14 C43 1.272(12) . ?
O15 C30 1.254(12) 4_676 ?
O16 C36 1.262(12) . ?
O17 C36 1.267(12) . ?
O18 C37 1.264(12) . ?
O19 C37 1.212(14) . ?
O20 C72 1.267(11) . ?
O21 C72 1.260(11) . ?
O22 C79 1.220(9) . ?
O23 C86 1.227(8) . ?
O24 C93 1.267(10) . ?
O25 C93 1.249(10) . ?
O26 C22 1.258(10) 4_666 ?
O27 C99 1.221(8) . ?
O28 C106 1.248(9) . ?
O29 C106 1.269(9) . ?
O32 C127 1.268(11) . ?
O33 C127 1.239(10) . ?
O34 C134 1.230(8) . ?
O35 C141 1.223(8) . ?
O36 C148 1.260(10) . ?
O37 C148 1.270(9) . ?
O38 C149 1.214(9) . ?
O39 C156 1.250(11) . ?
O40 C156 1.243(11) . ?
N2 C42 1.3900 . ?
N2 C38 1.3900 . ?
C42 C41 1.3900 . ?
C41 C40 1.3900 . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
N3 C5 1.430(10) . ?
N3 C8 1.355(10) . ?
N4 C15 1.360(9) . ?
N4 C16 1.419(8) . ?
N5 C23 1.356(10) . ?
N5 C24 1.419(9) . ?
N6 C47 1.415(9) . ?
N6 C50 1.358(9) . ?
N7 C64 1.358(10) . ?
N7 C65 1.424(9) . ?
N8 C57 1.359(9) . ?
N8 C58 1.412(9) . ?
N9 C76 1.414(9) . ?
N9 C79 1.349(9) . ?
N10 C86 1.347(8) . ?
N10 C87 1.406(8) . ?
N12 C99 1.343(9) . ?
N12 C100 1.421(9) . ?
N13 C112 1.3900 . ?
N13 C116 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
N14 C107 1.3900 . ?
N14 C111 1.3900 . ?
C107 C108 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
N17 C131 1.420(8) . ?
N17 C134 1.353(9) . ?
N18 C141 1.361(8) . ?
N18 C142 1.403(9) . ?
N19 C149 1.328(9) . ?
N19 C150 1.425(9) . ?
C1 C2 1.505(12) . ?
C2 C3 1.377(13) . ?
C2 C7 1.363(14) . ?
C3 C4 1.379(12) . ?
C4 C5 1.375(12) . ?
C5 C6 1.377(12) . ?
C6 C7 1.383(13) . ?
C8 C9 1.512(10) . ?
C9 C10 1.399(9) . ?
C9 C14 1.377(10) . ?
C10 C11 1.390(10) . ?
C11 C12 1.382(9) . ?
C11 C15 1.500(9) . ?
C12 C13 1.397(9) . ?
C13 C14 1.374(10) . ?
C13 C23 1.509(10) . ?
C16 C17 1.376(11) . ?
C16 C21 1.374(11) . ?
C17 C18 1.369(11) . ?
C18 C19 1.388(12) . ?
C19 C20 1.384(12) . ?
C19 C22 1.504(9) . ?
C20 C21 1.371(10) . ?
C24 C25 1.366(12) . ?
C24 C29 1.378(13) . ?
C25 C26 1.390(12) . ?
C26 C27 1.353(14) . ?
C27 C28 1.383(14) . ?
C27 C30 1.488(11) . ?
C28 C29 1.378(12) . ?
C35 N1 1.3900 . ?
C35 C34 1.3900 . ?
N1 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C36 C61 1.519(11) 4_576 ?
C43 C44 1.479(11) . ?
C44 C45 1.389(13) . ?
C44 C49 1.371(15) . ?
C45 C46 1.378(11) . ?
C46 C47 1.347(13) . ?
C47 C48 1.410(13) . ?
C48 C49 1.373(12) . ?
C50 C51 1.510(9) . ?
C51 C52 1.385(9) . ?
C51 C56 1.385(9) . ?
C52 C53 1.385(9) . ?
C53 C54 1.393(9) . ?
C53 C57 1.515(9) . ?
C54 C55 1.393(9) . ?
C55 C56 1.391(9) . ?
C55 C64 1.495(9) . ?
C58 C59 1.393(11) . ?
C58 C63 1.377(10) . ?
C59 C60 1.382(12) . ?
C60 C61 1.364(12) . ?
C61 C62 1.376(11) . ?
C62 C63 1.379(10) . ?
C65 C66 1.379(11) . ?
C65 C70 1.388(11) . ?
C66 C67 1.390(11) . ?
C67 C68 1.384(11) . ?
C68 C69 1.380(11) . ?
C68 C71 1.469(10) . ?
C69 C70 1.387(11) . ?
C72 C73 1.499(11) . ?
C73 C74 1.403(11) . ?
C73 C78 1.381(12) . ?
C74 C75 1.412(11) . ?
C75 C76 1.383(11) . ?
C76 C77 1.379(11) . ?
C77 C78 1.367(11) . ?
C79 C80 1.502(9) . ?
C80 C81 1.391(9) . ?
C80 C85 1.388(9) . ?
C81 C82 1.391(9) . ?
C82 C83 1.399(9) . ?
C82 C86 1.498(9) . ?
C83 C84 1.384(9) . ?
C84 C85 1.399(9) . ?
C84 C99 1.509(8) . ?
C87 C88 1.348(10) . ?
C87 C92 1.359(11) . ?
C88 C89 1.391(10) . ?
C89 C90 1.349(11) . ?
C90 C91 1.391(12) . ?
C90 C93 1.488(10) . ?
C91 C92 1.374(12) . ?
C95 C96 1.3900 . ?
C95 C94 1.3900 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C98 N11 1.3900 . ?
N11 C94 1.3900 . ?
C100 C101 1.402(10) . ?
C100 C105 1.385(11) . ?
C101 C102 1.371(11) . ?
C102 C103 1.398(11) . ?
C103 C104 1.391(10) . ?
C103 C106 1.491(10) . ?
C104 C105 1.380(10) . ?
C121 C120 1.3900 . ?
C121 N15 1.3900 . ?
C120 C119 1.3900 . ?
C119 C118 1.3900 . ?
C118 C117 1.3900 . ?
C117 N15 1.3900 . ?
C122 N16 1.3900 . ?
C122 C123 1.3900 . ?
N16 C126 1.3900 . ?
C126 C125 1.3900 . ?
C125 C124 1.3900 . ?
C124 C123 1.3900 . ?
C127 C128 1.494(10) . ?
C128 C129 1.368(11) . ?
C128 C133 1.394(11) . ?
C129 C130 1.388(10) . ?
C130 C131 1.381(10) . ?
C131 C132 1.374(10) . ?
C132 C133 1.381(11) . ?
C134 C135 1.518(9) . ?
C135 C136 1.393(9) . ?
C135 C140 1.361(9) . ?
C136 C137 1.396(9) . ?
C137 C138 1.392(9) . ?
C137 C149 1.504(9) . ?
C138 C139 1.396(9) . ?
C139 C140 1.409(9) . ?
C139 C141 1.506(9) . ?
C142 C143 1.397(9) . ?
C142 C147 1.395(11) . ?
C143 C144 1.382(10) . ?
C144 C145 1.399(11) . ?
C145 C146 1.359(11) . ?
C145 C148 1.489(10) . ?
C146 C147 1.401(11) . ?
C150 C151 1.392(11) . ?
C150 C155 1.381(11) . ?
C151 C152 1.363(10) . ?
C152 C153 1.400(11) . ?
C153 C154 1.372(12) . ?
C153 C156 1.501(10) . ?
C154 C155 1.373(11) . ?
O41 C157 1.229(2) . ?
C157 C158 1.539(2) . ?
C157 C159 1.539(2) . ?
O42 C160 1.230(2) . ?
C160 C161 1.539(2) . ?
C160 C162 1.540(2) . ?
O43 C163 1.230(2) . ?
C163 C164 1.540(2) . ?
C163 C165 1.540(2) . ?
O44 C166 1.230(2) . ?
C166 C167 1.540(2) . ?
C166 C168 1.540(2) . ?
O45 C171 1.231(2) . ?
C169 C170 1.539(2) . ?
C170 C171 1.540(2) . ?
C171 C172 1.540(2) . ?
C177 C172 1.3900 . ?
C177 C176 1.3900 . ?
C172 C173 1.3900 . ?
C173 C174 1.3900 . ?
C174 C175 1.3900 . ?
C175 C176 1.3900 . ?

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 O17 116.6(3) . . ?
O1 Cd1 O18 96.2(3) . . ?
O1 Cd1 O20 91.7(3) . . ?
O1 Cd1 O21 146.6(3) . . ?
O1 Cd1 C72 119.4(3) . . ?
O17 Cd1 O18 89.6(3) . . ?
O17 Cd1 O20 151.8(3) . . ?
O17 Cd1 O21 96.5(3) . . ?
O17 Cd1 C72 124.0(3) . . ?
O18 Cd1 O20 87.7(3) . . ?
O18 Cd1 C72 85.9(3) . . ?
O20 Cd1 C72 27.8(2) . . ?
O21 Cd1 O18 87.6(2) . . ?
O21 Cd1 O20 55.3(2) . . ?
O21 Cd1 C72 27.6(3) . . ?
N1 Cd1 O1 83.3(6) . . ?
N1 Cd1 O17 96.1(6) . . ?
N1 Cd1 O18 173.8(6) . . ?
N1 Cd1 O20 86.2(6) . . ?
N1 Cd1 O21 89.5(6) . . ?
N1 Cd1 C72 89.0(6) . . ?
O2 Cd2 O14 93.0(3) . . ?
O2 Cd2 O15 172.0(3) . . ?
O2 Cd2 O18 93.7(3) . . ?
O2 Cd2 N2 86.9(3) . . ?
O15 Cd2 O14 80.2(3) . . ?
O15 Cd2 O18 89.7(3) . . ?
O15 Cd2 N2 89.9(3) . . ?
O16 Cd2 O2 94.6(3) . . ?
O16 Cd2 O14 170.6(2) . . ?
O16 Cd2 O15 92.7(3) . . ?
O16 Cd2 O18 90.1(2) . . ?
O16 Cd2 N2 88.9(3) . . ?
O18 Cd2 O14 83.8(2) . . ?
O18 Cd2 N2 178.9(3) . . ?
N2 Cd2 O14 97.0(3) . . ?
O5 Cd3 O13 90.7(3) 1_546 4_566 ?
O5 Cd3 O14 115.9(2) 1_546 4_566 ?
O5 Cd3 O15 53.6(2) 1_546 4_566 ?
O5 Cd3 O39 141.0(3) 1_546 . ?
O5 Cd3 O40 90.2(2) 1_546 . ?
O5 Cd3 C30 26.5(3) 1_546 1_546 ?
O5 Cd3 C43 103.9(3) 1_546 4_566 ?
O5 Cd3 C156 117.0(3) 1_546 . ?
O13 Cd3 O14 54.5(2) 4_566 4_566 ?
O13 Cd3 O15 89.7(3) 4_566 4_566 ?
O13 Cd3 O39 92.2(2) 4_566 . ?
O13 Cd3 O40 121.5(3) 4_566 . ?
O13 Cd3 C30 90.1(3) 4_566 1_546 ?
O13 Cd3 C43 26.9(3) 4_566 4_566 ?
O13 Cd3 C156 110.6(3) 4_566 . ?
O14 Cd3 O15 72.39(19) 4_566 4_566 ?
O14 Cd3 C30 94.5(2) 4_566 1_546 ?
O14 Cd3 C43 27.6(3) 4_566 4_566 ?
O14 Cd3 C156 124.8(2) 4_566 . ?
O15 Cd3 C30 27.0(3) 4_566 1_546 ?
O15 Cd3 C43 79.5(2) 4_566 4_566 ?
O15 Cd3 C156 158.5(3) 4_566 . ?
O19 Cd3 O5 108.7(4) 4_566 1_546 ?
O19 Cd3 O13 146.5(3) 4_566 4_566 ?
O19 Cd3 O14 92.2(3) 4_566 4_566 ?
O19 Cd3 O15 81.1(3) 4_566 4_566 ?
O19 Cd3 O39 89.4(3) 4_566 . ?
O19 Cd3 O40 86.4(3) 4_566 . ?
O19 Cd3 C30 95.5(4) 4_566 1_546 ?
O19 Cd3 C43 119.7(3) 4_566 4_566 ?
O19 Cd3 C156 85.2(3) 4_566 . ?
O39 Cd3 O14 97.0(2) . 4_566 ?
O39 Cd3 O15 165.3(3) . 4_566 ?
O39 Cd3 C30 167.4(3) . 1_546 ?
O39 Cd3 C43 95.8(2) . 4_566 ?
O39 Cd3 C156 28.1(2) . . ?
O40 Cd3 O14 152.7(2) . 4_566 ?
O40 Cd3 O15 133.9(2) . 4_566 ?
O40 Cd3 O39 55.8(2) . . ?
O40 Cd3 C30 112.8(2) . 1_546 ?
O40 Cd3 C43 142.8(3) . 4_566 ?
O40 Cd3 C156 27.9(2) . . ?
C43 Cd3 C30 91.9(3) 4_566 1_546 ?
C156 Cd3 C30 140.7(3) . 1_546 ?
C156 Cd3 C43 121.8(3) . 4_566 ?
O8 Cd4 O7 97.5(2) 1_556 1_656 ?
O8 Cd4 O28 98.0(2) 1_556 . ?
O8 Cd4 O37 174.11(19) 1_556 4_665 ?
O8 Cd4 N13 89.7(2) 1_556 . ?
O28 Cd4 O7 164.48(18) . 1_656 ?
O28 Cd4 O37 86.63(18) . 4_665 ?
O28 Cd4 N13 92.9(3) . . ?
O30 Cd4 O7 75.31(17) . 1_656 ?
O30 Cd4 O8 96.17(18) . 1_556 ?
O30 Cd4 O28 103.90(19) . . ?
O30 Cd4 O37 79.07(16) . 4_665 ?
O30 Cd4 N13 161.2(3) . . ?
O37 Cd4 O7 77.98(18) 4_665 1_656 ?
N13 Cd4 O7 86.2(3) . 1_656 ?
N13 Cd4 O37 93.8(2) . 4_665 ?
O9 Cd5 O32 174.2(3) 1_556 . ?
O9 Cd5 N15 87.9(6) 1_556 . ?
O9 Cd5 N16 89.7(3) 1_556 . ?
O30 Cd5 O9 93.8(2) . 1_556 ?
O30 Cd5 O31 95.9(4) . . ?
O30 Cd5 O32 85.2(2) . . ?
O30 Cd5 N15 172.5(6) . . ?
O30 Cd5 N16 90.4(2) . . ?
O31 Cd5 O9 96.5(4) . 1_556 ?
O31 Cd5 O32 89.2(5) . . ?
O31 Cd5 N15 91.1(8) . . ?
O31 Cd5 N16 170.8(4) . . ?
O32 Cd5 N16 84.6(3) . . ?
N15 Cd5 O32 92.3(6) . . ?
N15 Cd5 N16 82.3(7) . . ?
O29 Cd6 O24 162.01(19) . 4_666 ?
O30 Cd6 O24 87.54(18) . 4_666 ?
O30 Cd6 O29 84.04(19) . . ?
O30 Cd6 O33 110.83(19) . . ?
O30 Cd6 N14 153.36(18) . . ?
O33 Cd6 O24 101.1(2) . 4_666 ?
O33 Cd6 O29 96.8(2) . . ?
O33 Cd6 N14 95.8(2) . . ?
N14 Cd6 O24 88.26(19) . 4_666 ?
N14 Cd6 O29 92.17(19) . . ?
O7 Cd7 C22 28.0(2) 4_666 4_666 ?
O7 Cd7 C93 107.7(2) 4_666 . ?
O24 Cd7 O7 113.43(17) . 4_666 ?
O24 Cd7 C22 140.9(2) . 4_666 ?
O24 Cd7 C93 27.8(2) . . ?
O25 Cd7 O7 91.9(2) . 4_666 ?
O25 Cd7 O24 54.56(18) . . ?
O25 Cd7 C22 105.1(2) . 4_666 ?
O25 Cd7 C93 27.3(2) . . ?
O26 Cd7 O7 55.68(19) . 4_666 ?
O26 Cd7 O24 166.2(2) . . ?
O26 Cd7 O25 114.3(3) . . ?
O26 Cd7 C22 27.7(2) . 4_666 ?
O26 Cd7 C93 141.6(3) . . ?
O36 Cd7 O7 111.73(19) 1_554 4_666 ?
O36 Cd7 O24 91.68(19) 1_554 . ?
O36 Cd7 O25 145.2(2) 1_554 . ?
O36 Cd7 O26 100.4(3) 1_554 . ?
O36 Cd7 C22 107.6(2) 1_554 4_666 ?
O36 Cd7 C93 117.9(2) 1_554 . ?
O36 Cd7 N11 88.9(4) 1_554 . ?
C22 Cd7 C93 128.4(2) 4_666 . ?
N11 Cd7 O7 143.3(3) . 4_666 ?
N11 Cd7 O24 95.1(4) . . ?
N11 Cd7 O25 86.2(4) . . ?
N11 Cd7 O26 92.0(4) . . ?
N11 Cd7 C22 118.3(4) . 4_666 ?
N11 Cd7 C93 86.6(4) . . ?
C1 O1 Cd1 127.1(7) . . ?
C1 O2 Cd2 143.5(7) . . ?
C30 O5 Cd3 98.6(6) . 1_564 ?
Cd7 O7 Cd4 106.46(18) 4_565 1_454 ?
C22 O7 Cd4 134.7(5) . 1_454 ?
C22 O7 Cd7 88.8(4) . 4_565 ?
C71 O8 Cd4 137.6(5) . 1_554 ?
C71 O9 Cd5 137.7(6) . 1_554 ?
C43 O13 Cd3 96.3(6) . 4_665 ?
Cd2 O14 Cd3 99.57(19) . 4_665 ?
C43 O14 Cd2 123.8(5) . . ?
C43 O14 Cd3 88.4(5) . 4_665 ?
Cd2 O15 Cd3 98.2(2) . 4_665 ?
C30 O15 Cd2 165.9(7) 4_676 . ?
C30 O15 Cd3 85.4(5) 4_676 4_665 ?
C36 O16 Cd2 136.9(5) . . ?
C36 O17 Cd1 131.3(7) . . ?
Cd2 O18 Cd1 104.7(2) . . ?
C37 O18 Cd1 121.9(7) . . ?
C37 O18 Cd2 131.4(8) . . ?
C37 O19 Cd3 132.5(7) . 4_665 ?
C72 O20 Cd1 88.4(5) . . ?
C72 O21 Cd1 93.7(5) . . ?
Cd6 O24 Cd7 108.33(18) 4_565 . ?
C93 O24 Cd6 122.5(5) . 4_565 ?
C93 O24 Cd7 90.1(5) . . ?
C93 O25 Cd7 92.1(5) . . ?
C22 O26 Cd7 94.5(5) 4_666 . ?
C106 O28 Cd4 121.9(5) . . ?
C106 O29 Cd6 135.9(5) . . ?
Cd4 O30 Cd5 119.7(2) . . ?
Cd6 O30 Cd4 104.97(17) . . ?
Cd6 O30 Cd5 115.01(19) . . ?
C127 O32 Cd5 147.3(7) . . ?
C127 O33 Cd6 119.4(5) . . ?
C148 O36 Cd7 103.3(5) . 1_556 ?
C148 O37 Cd4 149.3(4) . 4_566 ?
C156 O39 Cd3 89.9(5) . . ?
C156 O40 Cd3 91.4(5) . . ?
C42 N2 Cd2 123.9(5) . . ?
C42 N2 C38 120.0 . . ?
C38 N2 Cd2 116.1(5) . . ?
N2 C42 C41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C39 C40 C41 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C38 N2 120.0 . . ?
C8 N3 C5 123.7(6) . . ?
C15 N4 C16 124.8(6) . . ?
C23 N5 C24 126.5(7) . . ?
C50 N6 C47 125.0(6) . . ?
C64 N7 C65 125.9(7) . . ?
C57 N8 C58 126.9(6) . . ?
C79 N9 C76 126.3(6) . . ?
C86 N10 C87 127.6(6) . . ?
C99 N12 C100 127.0(6) . . ?
C112 N13 Cd4 121.4(3) . . ?
C112 N13 C116 120.0 . . ?
C116 N13 Cd4 118.1(3) . . ?
N13 C112 C113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C113 C114 C115 120.0 . . ?
C116 C115 C114 120.0 . . ?
C115 C116 N13 120.0 . . ?
C107 N14 Cd6 121.6(3) . . ?
C107 N14 C111 120.0 . . ?
C111 N14 Cd6 117.7(3) . . ?
C108 C107 N14 120.0 . . ?
C107 C108 C109 120.0 . . ?
C110 C109 C108 120.0 . . ?
C111 C110 C109 120.0 . . ?
C110 C111 N14 120.0 . . ?
C134 N17 C131 126.5(6) . . ?
C141 N18 C142 125.7(6) . . ?
C149 N19 C150 126.2(6) . . ?
O1 C1 C2 116.9(10) . . ?
O2 C1 O1 125.0(9) . . ?
O2 C1 C2 118.1(9) . . ?
C3 C2 C1 119.5(9) . . ?
C7 C2 C1 122.8(9) . . ?
C7 C2 C3 117.8(8) . . ?
C2 C3 C4 121.9(9) . . ?
C5 C4 C3 119.4(8) . . ?
C4 C5 N3 122.1(7) . . ?
C4 C5 C6 119.1(8) . . ?
C6 C5 N3 118.6(7) . . ?
C5 C6 C7 120.1(9) . . ?
C2 C7 C6 121.3(9) . . ?
O3 C8 N3 122.4(7) . . ?
O3 C8 C9 120.0(7) . . ?
N3 C8 C9 117.5(6) . . ?
C10 C9 C8 125.0(7) . . ?
C14 C9 C8 116.3(6) . . ?
C14 C9 C10 118.7(7) . . ?
C11 C10 C9 119.5(6) . . ?
C10 C11 C15 120.4(6) . . ?
C12 C11 C10 120.9(6) . . ?
C12 C11 C15 118.1(6) . . ?
C11 C12 C13 119.5(6) . . ?
C12 C13 C23 117.2(6) . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 C23 123.6(6) . . ?
C13 C14 C9 122.2(6) . . ?
O6 C15 N4 124.7(6) . . ?
O6 C15 C11 120.6(6) . . ?
N4 C15 C11 114.7(6) . . ?
C17 C16 N4 117.6(7) . . ?
C21 C16 N4 121.9(7) . . ?
C21 C16 C17 120.4(7) . . ?
C18 C17 C16 120.3(8) . . ?
C17 C18 C19 119.9(8) . . ?
C18 C19 C22 119.8(7) . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 C22 121.0(7) . . ?
C21 C20 C19 120.8(7) . . ?
C20 C21 C16 119.4(7) . . ?
O7 C22 Cd7 63.2(4) . 4_565 ?
O7 C22 C19 120.4(7) . . ?
O26 C22 Cd7 57.8(4) 4_565 4_565 ?
O26 C22 O7 121.0(7) 4_565 . ?
O26 C22 C19 118.6(7) 4_565 . ?
C19 C22 Cd7 176.2(6) . 4_565 ?
O4 C23 N5 126.0(7) . . ?
O4 C23 C13 120.8(7) . . ?
N5 C23 C13 113.2(7) . . ?
C25 C24 N5 124.3(8) . . ?
C25 C24 C29 119.2(8) . . ?
C29 C24 N5 116.5(8) . . ?
C24 C25 C26 119.5(9) . . ?
C27 C26 C25 121.9(9) . . ?
C26 C27 C28 118.3(8) . . ?
C26 C27 C30 122.3(9) . . ?
C28 C27 C30 119.4(9) . . ?
C29 C28 C27 120.5(9) . . ?
C28 C29 C24 120.5(9) . . ?
O5 C30 Cd3 54.9(4) . 1_564 ?
O5 C30 O15 122.4(8) . 4_575 ?
O5 C30 C27 119.7(9) . . ?
O15 C30 Cd3 67.6(5) 4_575 1_564 ?
O15 C30 C27 117.9(9) 4_575 . ?
C27 C30 Cd3 174.5(7) . 1_564 ?
N1 C35 C34 120.0 . . ?
C35 N1 Cd1 119.7(11) . . ?
C35 N1 C31 120.0 . . ?
C31 N1 Cd1 119.7(11) . . ?
C32 C31 N1 120.0 . . ?
C31 C32 C33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
O16 C36 O17 127.2(8) . . ?
O16 C36 C61 116.5(8) . 4_576 ?
O17 C36 C61 116.3(9) . 4_576 ?
O19 C37 O18 128.5(10) . . ?
O13 C43 Cd3 56.8(4) . 4_665 ?
O13 C43 O14 120.8(8) . . ?
O13 C43 C44 119.5(9) . . ?
O14 C43 Cd3 64.0(4) . 4_665 ?
O14 C43 C44 119.8(9) . . ?
C44 C43 Cd3 175.5(8) . 4_665 ?
C45 C44 C43 121.0(9) . . ?
C49 C44 C43 120.1(9) . . ?
C49 C44 C45 119.0(7) . . ?
C46 C45 C44 120.4(9) . . ?
C47 C46 C45 120.1(8) . . ?
C46 C47 N6 121.8(8) . . ?
C46 C47 C48 120.7(7) . . ?
C48 C47 N6 117.3(8) . . ?
C49 C48 C47 118.3(10) . . ?
C44 C49 C48 121.4(10) . . ?
O12 C50 N6 125.0(6) . . ?
O12 C50 C51 121.1(6) . . ?
N6 C50 C51 113.8(6) . . ?
C52 C51 C50 119.3(6) . . ?
C56 C51 C50 119.6(6) . . ?
C56 C51 C52 120.5(6) . . ?
C53 C52 C51 119.6(6) . . ?
C52 C53 C54 120.0(6) . . ?
C52 C53 C57 116.8(6) . . ?
C54 C53 C57 123.2(6) . . ?
C55 C54 C53 120.5(6) . . ?
C54 C55 C64 116.8(6) . . ?
C56 C55 C54 118.9(6) . . ?
C56 C55 C64 124.3(6) . . ?
C51 C56 C55 120.4(6) . . ?
O11 C57 N8 125.1(6) . . ?
O11 C57 C53 120.8(6) . . ?
N8 C57 C53 114.1(6) . . ?
C59 C58 N8 124.4(7) . . ?
C63 C58 N8 116.6(7) . . ?
C63 C58 C59 118.9(7) . . ?
C60 C59 C58 119.5(8) . . ?
C61 C60 C59 121.6(8) . . ?
C60 C61 C36 121.8(8) . 4_675 ?
C60 C61 C62 118.6(7) . . ?
C62 C61 C36 119.6(8) . 4_675 ?
C61 C62 C63 121.1(7) . . ?
C58 C63 C62 120.2(7) . . ?
O10 C64 N7 122.8(7) . . ?
O10 C64 C55 120.5(7) . . ?
N7 C64 C55 116.6(6) . . ?
C66 C65 N7 122.8(7) . . ?
C66 C65 C70 119.3(7) . . ?
C70 C65 N7 117.9(7) . . ?
C65 C66 C67 119.7(8) . . ?
C68 C67 C66 121.8(7) . . ?
C67 C68 C71 121.4(7) . . ?
C69 C68 C67 117.5(7) . . ?
C69 C68 C71 121.1(7) . . ?
C68 C69 C70 121.7(8) . . ?
C69 C70 C65 119.8(7) . . ?
O8 C71 C68 117.6(7) . . ?
O9 C71 O8 123.2(7) . . ?
O9 C71 C68 119.2(7) . . ?
O20 C72 Cd1 63.8(4) . . ?
O20 C72 C73 120.1(8) . . ?
O21 C72 Cd1 58.7(4) . . ?
O21 C72 O20 122.3(8) . . ?
O21 C72 C73 117.6(8) . . ?
C73 C72 Cd1 171.9(8) . . ?
C74 C73 C72 121.1(8) . . ?
C78 C73 C72 120.8(8) . . ?
C78 C73 C74 118.1(7) . . ?
C73 C74 C75 121.2(8) . . ?
C76 C75 C74 118.0(7) . . ?
C75 C76 N9 122.5(7) . . ?
C77 C76 N9 116.9(7) . . ?
C77 C76 C75 120.5(7) . . ?
C78 C77 C76 120.9(8) . . ?
C77 C78 C73 121.2(8) . . ?
O22 C79 N9 122.8(7) . . ?
O22 C79 C80 120.6(6) . . ?
N9 C79 C80 116.5(6) . . ?
C81 C80 C79 115.7(6) . . ?
C85 C80 C79 124.6(6) . . ?
C85 C80 C81 119.7(6) . . ?
C82 C81 C80 121.0(6) . . ?
C81 C82 C83 118.8(6) . . ?
C81 C82 C86 123.3(6) . . ?
C83 C82 C86 117.8(6) . . ?
C84 C83 C82 120.6(6) . . ?
C83 C84 C85 119.9(6) . . ?
C83 C84 C99 123.3(6) . . ?
C85 C84 C99 116.5(6) . . ?
C80 C85 C84 120.0(6) . . ?
O23 C86 N10 122.8(6) . . ?
O23 C86 C82 119.6(6) . . ?
N10 C86 C82 117.6(6) . . ?
C88 C87 N10 118.1(6) . . ?
C88 C87 C92 117.6(7) . . ?
C92 C87 N10 124.2(7) . . ?
C87 C88 C89 121.8(7) . . ?
C90 C89 C88 120.5(7) . . ?
C89 C90 C91 117.3(7) . . ?
C89 C90 C93 121.7(7) . . ?
C91 C90 C93 121.0(7) . . ?
C92 C91 C90 120.8(8) . . ?
C87 C92 C91 121.0(8) . . ?
O24 C93 Cd7 62.1(4) . . ?
O24 C93 C90 118.4(7) . . ?
O25 C93 Cd7 60.6(4) . . ?
O25 C93 O24 120.7(7) . . ?
O25 C93 C90 120.8(8) . . ?
C90 C93 Cd7 163.1(6) . . ?
C96 C95 C94 120.0 . . ?
C97 C96 C95 120.0 . . ?
C96 C97 C98 120.0 . . ?
N11 C98 C97 120.0 . . ?
C98 N11 Cd7 117.5(6) . . ?
C98 N11 C94 120.0 . . ?
C94 N11 Cd7 122.5(6) . . ?
N11 C94 C95 120.0 . . ?
O27 C99 N12 123.2(6) . . ?
O27 C99 C84 119.9(6) . . ?
N12 C99 C84 116.7(6) . . ?
C101 C100 N12 117.0(6) . . ?
C105 C100 N12 123.3(6) . . ?
C105 C100 C101 119.5(7) . . ?
C102 C101 C100 119.8(7) . . ?
C101 C102 C103 121.4(7) . . ?
C102 C103 C106 120.7(7) . . ?
C104 C103 C102 118.0(7) . . ?
C104 C103 C106 121.3(7) . . ?
C105 C104 C103 121.4(7) . . ?
C104 C105 C100 119.9(7) . . ?
O28 C106 O29 125.0(7) . . ?
O28 C106 C103 118.1(7) . . ?
O29 C106 C103 116.9(7) . . ?
C120 C121 N15 120.0 . . ?
C119 C120 C121 120.0 . . ?
C118 C119 C120 120.0 . . ?
C119 C118 C117 120.0 . . ?
N15 C117 C118 120.0 . . ?
C121 N15 Cd5 121.0(16) . . ?
C117 N15 Cd5 116.1(17) . . ?
C117 N15 C121 120.0 . . ?
N16 C122 C123 120.0 . . ?
C122 N16 Cd5 118.0(5) . . ?
C122 N16 C126 120.0 . . ?
C126 N16 Cd5 120.8(5) . . ?
N16 C126 C125 120.0 . . ?
C124 C125 C126 120.0 . . ?
C123 C124 C125 120.0 . . ?
C124 C123 C122 120.0 . . ?
O32 C127 C128 116.6(8) . . ?
O33 C127 O32 124.4(7) . . ?
O33 C127 C128 119.0(7) . . ?
C129 C128 C127 121.0(7) . . ?
C129 C128 C133 117.8(7) . . ?
C133 C128 C127 121.1(7) . . ?
C128 C129 C130 121.6(7) . . ?
C131 C130 C129 120.0(7) . . ?
C130 C131 N17 125.1(6) . . ?
C132 C131 N17 115.7(6) . . ?
C132 C131 C130 119.0(6) . . ?
C131 C132 C133 120.6(7) . . ?
C132 C133 C128 120.9(7) . . ?
O34 C134 N17 123.5(6) . . ?
O34 C134 C135 120.0(6) . . ?
N17 C134 C135 116.4(6) . . ?
C136 C135 C134 115.5(6) . . ?
C140 C135 C134 122.7(6) . . ?
C140 C135 C136 121.3(6) . . ?
C135 C136 C137 119.7(6) . . ?
C136 C137 C149 125.0(6) . . ?
C138 C137 C136 119.3(6) . . ?
C138 C137 C149 115.8(6) . . ?
C137 C138 C139 120.7(6) . . ?
C138 C139 C140 119.2(6) . . ?
C138 C139 C141 122.4(6) . . ?
C140 C139 C141 118.0(5) . . ?
C135 C140 C139 119.8(6) . . ?
O35 C141 N18 124.0(6) . . ?
O35 C141 C139 120.3(6) . . ?
N18 C141 C139 115.7(5) . . ?
C143 C142 N18 117.7(6) . . ?
C147 C142 N18 122.1(6) . . ?
C147 C142 C143 120.2(7) . . ?
C144 C143 C142 120.3(7) . . ?
C143 C144 C145 120.0(7) . . ?
C144 C145 C148 120.4(7) . . ?
C146 C145 C144 118.8(7) . . ?
C146 C145 C148 120.8(7) . . ?
C145 C146 C147 123.0(8) . . ?
C142 C147 C146 117.5(7) . . ?
O36 C148 O37 122.6(6) . . ?
O36 C148 C145 117.8(7) . . ?
O37 C148 C145 119.7(7) . . ?
O38 C149 N19 123.5(6) . . ?
O38 C149 C137 119.6(6) . . ?
N19 C149 C137 116.9(6) . . ?
C151 C150 N19 117.3(7) . . ?
C155 C150 N19 123.7(7) . . ?
C155 C150 C151 119.0(7) . . ?
C152 C151 C150 120.7(7) . . ?
C151 C152 C153 120.3(8) . . ?
C152 C153 C156 120.4(8) . . ?
C154 C153 C152 118.4(7) . . ?
C154 C153 C156 121.2(8) . . ?
C153 C154 C155 121.5(8) . . ?
C154 C155 C150 120.0(8) . . ?
O39 C156 Cd3 62.0(4) . . ?
O39 C156 C153 119.2(8) . . ?
O40 C156 Cd3 60.7(4) . . ?
O40 C156 O39 122.0(7) . . ?
O40 C156 C153 118.7(8) . . ?
C153 C156 Cd3 170.7(7) . . ?
O41 C157 C158 127(2) . . ?
O41 C157 C159 119(2) . . ?
C159 C157 C158 113(2) . . ?
O42 C160 C161 121.1(16) . . ?
O42 C160 C162 119.0(15) . . ?
C161 C160 C162 119.9(16) . . ?
O43 C163 C164 126.1(13) . . ?
O43 C163 C165 119.9(14) . . ?
C165 C163 C164 112.8(13) . . ?
O44 C166 C167 123.8(15) . . ?
O44 C166 C168 122.6(15) . . ?
C167 C166 C168 113.3(15) . . ?
C169 C170 C171 120(2) . . ?
O45 C171 C170 136.7(18) . . ?
O45 C171 C172 120.8(17) . . ?
C170 C171 C172 102.5(17) . . ?
C172 C177 C176 120.0 . . ?
C177 C172 C171 115.9(18) . . ?
C177 C172 C173 120.0 . . ?
C173 C172 C171 124.1(18) . . ?
C174 C173 C172 120.0 . . ?
C173 C174 C175 120.0 . . ?
C176 C175 C174 120.0 . . ?
C175 C176 C177 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.443 -0.699 -0.181 5221.8 1204.8 ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.931
_oxdiff_exptl_absorpt_empirical_full_min 0.631
