#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:44:57 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/19/7241945.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241945
loop_
_publ_author_name
'Fan, Liming'
'Zhao, Dongsheng'
'Li, Bei'
'Chen, Xi'
'Wang, Feng'
'Deng, Yuxin'
'Niu, Yulan'
'Zhang, Xiutang'
_publ_section_title
;
 An exceptionally stable luminescent cadmium(ii) metal--organic framework
 as a dual-functional chemosensor for detecting Cr(vi) anions and
 nitro-containing antibiotics in aqueous media
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1218
_journal_page_last               1225
_journal_paper_doi               10.1039/D0CE01721C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C160 H117.4 Cd10 N25 O49.2'
_chemical_formula_sum            'C160 H117.4 Cd10 N25 O49.2'
_chemical_formula_weight         4301.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.0503(3)
_cell_angle_beta                 91.7765(3)
_cell_angle_gamma                93.9686(3)
_cell_formula_units_Z            2
_cell_length_a                   13.98878(6)
_cell_length_b                   23.20468(8)
_cell_length_c                   26.86614(9)
_cell_measurement_reflns_used    142714
_cell_measurement_temperature    297
_cell_measurement_theta_max      75.8230
_cell_measurement_theta_min      2.8360
_cell_volume                     8465.51(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 118.00   0.50    0.93    --   43.30  37.00   0.00  194
  2  ω    108.00 141.00   0.50    3.72    --  109.88 106.00  17.00   66
  3  ω    136.00 177.00   0.50    3.72    --  109.88  77.00  30.00   82
  4  ω     82.00 176.00   0.50    3.72    --  109.88  77.00 120.00  188
  5  ω     93.00 178.00   0.50    3.72    --  109.88  45.00  90.00  170
  6  ω     88.00 176.00   0.50    3.72    --  109.88  45.00   0.00  176
  7  ω     91.00 173.00   0.50    3.72    --  109.88  77.00-180.00  164
  8  ω     87.00 174.00   0.50    3.72    --  109.88  77.00 -90.00  174
  9  ω     81.00 164.00   0.50    3.72    --  109.88  77.00-120.00  166
 10  ω     89.00 177.00   0.50    3.72    --  109.88  45.00 -30.00  176
 11  ω     86.00 130.00   0.50    3.72    --  109.88  77.00  30.00   88
 12  ω     81.00 178.00   0.50    3.72    --  109.88  77.00 150.00  194
 13  ω     62.00  87.00   0.50    0.93    --   43.30-106.00 -82.00   50
 14  ω     38.00  96.00   0.50    0.93    --   43.30-125.00-180.00  116
 15  ω     39.00 112.00   0.50    3.72    --  109.88-106.00 -82.00  146
 16  ω     89.00 120.00   0.50    3.72    --  109.88-125.00-120.00   62
 17  ω     65.00 108.00   0.50    3.72    --  109.88 -94.00  30.00   86
 18  ω     39.00 101.00   0.50    3.72    --  109.88 -94.00 120.00  124
 19  ω     37.00  91.00   0.50    3.72    --  109.88 -94.00  60.00  108
 20  ω     36.00  77.00   0.50    3.72    --  109.88 -94.00   0.00   82
 21  ω     36.00 102.00   0.50    3.72    --  109.88 -94.00 -60.00  132
 22  ω     37.00  73.00   0.50    3.72    --  109.88-125.00-120.00   72
 23  ω     42.00 103.00   0.50    3.72    --  109.88 -94.00-150.00  122
 24  ω     17.00  43.00   0.50    0.93    --   43.30-106.00 -82.00   52
 25  ω    -24.00  66.00   0.50    0.93    --   43.30 -57.00-120.00  180
 26  ω     22.00  79.00   0.50    0.93    --   43.30  37.00-150.00  114
 27  ω     39.00 117.00   0.50    3.72    --  109.88 -61.00  90.00  156
 28  ω     21.00  74.00   0.50    0.93    --   43.30  37.00 120.00  106
 29  ω    -66.00 -22.00   0.50    0.93    --  -43.30 -77.00 150.00   88
 30  ω    -68.00 -15.00   0.50    0.93    --  -43.30 -77.00  90.00  106
 31  ω    -78.00 -15.00   0.50    0.93    --  -43.30 -77.00 -30.00  126
 32  ω    -79.00 -14.00   0.50    0.93    --  -43.30 -77.00 -90.00  130
 33  ω    -47.00 -14.00   0.50    0.93    --  -43.30 -77.00-180.00   66
 34  ω    -75.00 -49.00   0.50    0.93    --  -43.30 -77.00-180.00   52
 35  ω   -106.00 -17.00   0.50    0.93    --  -43.30 -77.00-120.00  178
 36  ω    -85.00 -59.00   0.50    3.72    --  -90.25 -81.00  20.78   52
 37  ω    -87.00 -61.00   0.50    3.72    --  -90.25 -77.00  -6.53   52
 38  ω    -85.00 -59.00   0.50    3.72    --  -90.25 -83.00  38.61   52
 39  ω    -87.00 -61.00   0.50    3.72    --  -90.25 -80.00  91.55   52
 40  ω    -89.00 -59.00   0.50    3.72    --  -90.25 -81.00  77.45   60
 41  ω    -85.00 -60.00   0.50    3.72    --  -90.25 -79.00 108.91   50
 42  ω    -86.00 -61.00   0.50    3.72    --  -90.25 -77.00 120.00   50
 43  ω    -87.00 -59.00   0.50    3.72    --  -90.25 -82.00 152.80   56
 44  ω    -84.00 -59.00   0.50    3.72    --  -90.25 -83.00 173.86   50
 45  ω    -95.00 -60.00   0.50    3.72    --  -90.25 -79.00 133.28   70
 46  ω    -89.00 -59.00   0.50    3.72    --  -90.25 -83.00  65.74   60
 47  ω    -89.00 -59.00   0.50    3.72    --  -90.25 -81.00  14.13   60
 48  ω    -89.00 -63.00   0.50    3.72    --  -90.25 -73.00 -21.11   52
 49  ω    -86.00 -61.00   0.50    3.72    --  -90.25 -77.00 -60.00   50
 50  ω    -84.00 -59.00   0.50    3.72    --  -90.25 -83.00 -66.80   50
 51  ω    -95.00 -59.00   0.50    3.72    --  -90.25 -81.00 -39.63   72
 52  ω    -95.00 -63.00   0.50    3.72    --  -90.25 -72.00  33.53   64
 53  ω   -116.00 -80.00   0.50    0.93    --  -43.30 -77.00  90.00   72
 54  ω   -109.00 -14.00   0.50    0.93    --  -43.30 -77.00  30.00  190
 55  ω    -84.00 -59.00   0.50    3.72    --  -90.25 -83.00-132.86   50
 56  ω    -87.00 -61.00   0.50    3.72    --  -90.25 -77.00-166.34   52
 57  ω    -89.00 -61.00   0.50    3.72    --  -90.25 -77.00-150.00   56
 58  ω   -104.00 -61.00   0.50    3.72    --  -90.25 -77.00-131.77   86
 59  ω    -98.00 -62.00   0.50    3.72    --  -90.25 -74.00 -87.81   72
 60  ω   -114.00 -83.00   0.50    0.93    --  -43.30 -77.00 -90.00   62
 61  ω   -125.00 -91.00   0.50    3.72    --  -90.25-106.00 -82.00   68
 62  ω   -107.00 -59.00   0.50    3.72    --  -90.25 -81.00 -93.21   96
 63  ω   -108.00 -61.00   0.50    3.72    --  -90.25 -77.00 -30.00   94
 64  ω   -111.00 -60.00   0.50    3.72    --  -90.25 -80.00  97.91  102
 65  ω   -105.00 -80.00   0.50    0.93    --  -43.30 -77.00 150.00   50
 66  ω   -142.00-103.00   0.50    3.72    --  -90.25 -82.00 152.80   78
 67  ω   -139.00-114.00   0.50    3.72    --  -90.25 -79.00 108.91   50
 68  ω   -154.00-128.00   0.50    3.72    --  -90.25 -81.00  20.78   52
 69  ω   -152.00-126.00   0.50    3.72    --  -90.25 -81.00 -39.63   52
 70  ω   -155.00-130.00   0.50    3.72    --  -90.25 -74.00 -87.81   50
 71  ω   -141.00 -59.00   0.50    3.72    --  -90.25 -83.00-110.95  164
 72  ω   -110.00 -59.00   0.50    3.72    --  -90.25 -82.00-169.64  102
 73  ω   -147.00-121.00   0.50    3.72    --  -90.25 -77.00-166.34   52
 74  ω   -151.00 -60.00   0.50    3.72    --  -90.25 -80.00-105.88  182
 75  ω   -153.00-128.00   0.50    3.72    --  -90.25 -82.00-169.64   50
 76  ω   -153.00-103.00   0.50    3.72    --  -90.25 -83.00-132.86  100
 77  ω   -164.00-101.00   0.50    3.72    --  -90.25 -83.00 -66.80  126
 78  ω   -156.00-130.00   0.50    3.72    --  -90.25 -77.00  -6.53   52
 79  ω   -159.00-124.00   0.50    3.72    --  -90.25 -77.00 -60.00   70
 80  ω   -161.00-124.00   0.50    3.72    --  -90.25 -81.00  14.13   74
 81  ω   -162.00-137.00   0.50    3.72    --  -90.25 -83.00  65.74   50
 82  ω   -158.00 -98.00   0.50    3.72    --  -90.25 -81.00  77.45  120
 83  ω   -163.00 -95.00   0.50    3.72    --  -90.25 -83.00 173.86  136
 84  ω   -163.00-121.00   0.50    3.72    --  -90.25 -79.00 133.28   84
 85  ω   -159.00-128.00   0.50    3.72    --  -90.25 -77.00 -30.00   62
 86  ω    -86.00   4.00   0.50    0.93    --  -43.30 106.00  17.00  180
 87  ω    -75.00 -50.00   0.50    3.72    --  -90.25 106.00  17.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0381475000
_diffrn_orient_matrix_UB_12      -0.0193825000
_diffrn_orient_matrix_UB_13      0.0473600000
_diffrn_orient_matrix_UB_21      -0.0913597000
_diffrn_orient_matrix_UB_22      -0.0297795000
_diffrn_orient_matrix_UB_23      -0.0314918000
_diffrn_orient_matrix_UB_31      0.0491216000
_diffrn_orient_matrix_UB_32      -0.0584002000
_diffrn_orient_matrix_UB_33      -0.0154296000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            221511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.151
_diffrn_reflns_theta_min         2.277
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       block
_exptl_crystal_F_000             4252
_refine_diff_density_max         2.750
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2256
_refine_ls_number_reflns         34334
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0498
_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)+(0.0616P)²+34.7376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32588
_reflns_number_total             34334
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01721c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7241945.cif.'
_cod_original_formula_sum        'C160 H117.40 Cd10 N25 O49.20'
_cod_database_code               7241945
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Uiso/Uaniso restraints and constraints
Uanis(CdA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cd12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O49) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C157) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(C158) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Cd7, O34, N25, C148, C154, C156, C159
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cd12, O49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N24, C87, C101, C136, C157, C158, C160
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Cd11)=1-FVAR(1)
 Sof(Cd9)=FVAR(1)
 Sof(Cd8A)=1-FVAR(2)
 Sof(Cd8)=FVAR(2)
 Fixed Sof: Cd(0.55) Cd12(0.25) CdA(0.2) O47(0.25) H47A(0.25) H47B(0.25)
 O52(0.5) H52A(0.5) H52B(0.5) O53(0.45) H53A(0.45) H53B(0.45)
5.a Riding coordinates:
 O32(H32A,H32B), O36(H36A,H36B), O41(H41A,H41B), O42(H42A,H42B), O44(H44A,
 H44B), O46(H46A,H46B), O47(H47A,H47B), O51(H51A,H51B), O52(H52A,H52B),
 O53(H53A,H53B)
5.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N7(H7), N11(H11), N12(H12), N13(H13A), N14(H14A), N16(H16), N21(H21),
 C1(H1), C2(H2), C3(H3), C5(H5), C10(H10), C13(H13), C14(H14), C17(H17),
 C19(H19), C23(H23), C25(H25), C26(H26), C28(H28), C33(H33), C36(H36), C37(H37),
  C40(H40), C41(H41), C49(H49), C50(H50), C53(H53), C56(H56), C61(H61),
 C62(H62), C66(H66), C67(H67), C69(H69), C73(H73), C74(H74), C77(H77), C83(H83),
  C84(H84), C90(H90), C91(H91), C92(H92), C93(H93), C96(H96), C104(H104),
 C105(H105), C106(H106), C107(H107), C110(H110), C111(H111), C113(H113),
 C114(H114), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C121(H121), C123(H123), C124(H124), C125(H125), C126(H126), C127(H127),
 C128(H128), C129(H129), C130(H130), C131(H131), C132(H132), C133(H133),
 C134(H134), C136(H136), C137(H137), C138(H138), C139(H139), C140(H140),
 C141(H141), C142(H142), C143(H143), C144(H144), C145(H145), C146(H146),
 C147(H147), C149(H149), C150(H150), C151(H151), C152(H152), C153(H153),
 C155(H155), C157(H157), C158(H158), C160(H160)
5.c Idealised Me refined as rotating group:
 C154(H15A,H15B,H15C), C156(H15D,H15E,H15F), C159(H15G,H15H,H15I)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.947
_oxdiff_exptl_absorpt_empirical_full_min 0.582
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cd Cd 0.05484(6) 0.48705(3) 0.28641(3) 0.04558(16) Uani 0.55 1 d . . P A 1
Cd1 Cd 0.34191(2) 0.39008(2) 0.21945(2) 0.03327(8) Uani 1 1 d . . . . .
Cd2 Cd -0.36627(2) 0.19572(2) -0.00093(2) 0.03456(8) Uani 1 1 d . . . . .
Cd3 Cd 0.36811(2) 0.39523(2) -0.27950(2) 0.03470(8) Uani 1 1 d . . . . .
Cd4 Cd 0.36387(2) 0.80343(2) 0.50079(2) 0.03455(8) Uani 1 1 d . . . . .
Cd5 Cd 0.14214(2) 0.70533(2) 0.52447(2) 0.03491(8) Uani 1 1 d . . . . .
Cd6 Cd 0.13667(2) 0.70192(2) 0.01601(2) 0.03802(8) Uani 1 1 d . . . . .
Cd7 Cd 0.54022(3) 1.00178(2) 0.72916(2) 0.04092(9) Uani 1 1 d . . . . .
Cd8 Cd -0.14188(6) -0.09827(7) 0.22438(5) 0.0349(3) Uani 0.837(13) 1 d . . P B
1
Cd8A Cd -0.113(2) -0.0866(7) 0.2314(5) 0.077(4) Uani 0.163(13) 1 d . . P B 2
Cd9 Cd 0.05457(14) 1.07478(6) 0.26658(8) 0.0347(4) Uani 0.811(18) 1 d . . P C 1
Cd11 Cd 0.089(3) 1.0852(9) 0.2744(4) 0.071(5) Uani 0.189(18) 1 d . . P C 2
Cd12 Cd -0.0422(3) 0.50686(8) 0.22593(11) 0.1166(11) Uani 0.25 1 d . U P A 3
CdA Cd -0.0051(2) 0.49536(12) 0.26704(12) 0.0724(6) Uani 0.2 1 d . U P A 2
O1 O 0.2313(2) 0.68937(14) 0.59811(13) 0.0391(7) Uani 1 1 d . . . . .
O2 O 0.2182(3) 0.63411(14) -0.03252(15) 0.0452(8) Uani 1 1 d . . . . .
O3 O 0.2927(3) 0.87864(14) 0.54550(14) 0.0412(8) Uani 1 1 d . . . . .
O4 O 0.2946(2) 0.80734(15) 0.41713(13) 0.0397(7) Uani 1 1 d . . . . .
O5 O 0.2167(3) 0.63695(14) 0.47091(14) 0.0440(8) Uani 1 1 d . . . . .
O6 O -0.2826(2) 0.12672(14) -0.04670(14) 0.0414(8) Uani 1 1 d . . . . .
O7 O 0.3384(3) 0.42335(14) 0.64252(14) 0.0466(9) Uani 1 1 d . . . . .
O8 O 0.2033(3) 0.68844(16) 0.09541(14) 0.0467(8) Uani 1 1 d . . . . .
O9 O -0.0939(3) -0.09486(15) -0.19005(12) 0.0418(8) Uani 1 1 d . . . . .
O10 O -0.3585(3) 0.0677(2) -0.00445(16) 0.0565(10) Uani 1 1 d . . . . .
O11 O 0.0393(3) 0.99161(15) 0.29781(13) 0.0460(8) Uani 1 1 d . . . . .
O12 O 0.3231(3) 0.41887(15) 0.13947(13) 0.0474(9) Uani 1 1 d . . . . .
O13 O -0.3060(2) 0.19143(16) 0.08414(14) 0.0429(8) Uani 1 1 d . . . . .
O14 O 0.1332(3) 1.10979(16) 0.69021(12) 0.0441(8) Uani 1 1 d . . . . .
O15 O -0.0816(3) 0.00340(16) 0.20751(12) 0.0489(9) Uani 1 1 d . . . . .
O16 O 0.2946(3) 0.75464(16) 0.55932(13) 0.0423(8) Uani 1 1 d . . . . .
O17 O -0.1734(3) -0.06390(16) 0.15264(14) 0.0479(9) Uani 1 1 d . . . . .
O18 O -0.1605(3) -0.01652(16) -0.20355(12) 0.0422(8) Uani 1 1 d . . . . .
O19 O 0.1570(3) 1.05445(16) 0.33668(14) 0.0487(9) Uani 1 1 d . . . . .
O20 O 0.3572(3) 0.9315(2) 0.49403(16) 0.0566(10) Uani 1 1 d . . . . .
O21 O -0.2167(3) 0.23864(16) 0.03810(13) 0.0435(8) Uani 1 1 d . . . . .
O22 O 0.1435(3) 0.5793(2) 0.51506(17) 0.0595(11) Uani 1 1 d . . . . .
O23 O 0.2109(3) 0.76195(16) 0.46628(13) 0.0440(8) Uani 1 1 d . . . . .
O24 O 0.3374(3) 0.40836(17) 0.30328(12) 0.0511(9) Uani 1 1 d . . . . .
O25 O 0.3723(4) 0.48674(15) 0.20686(13) 0.0550(11) Uani 1 1 d . . . . .
O26 O 0.4053(3) 0.49171(15) 0.70539(13) 0.0540(11) Uani 1 1 d . . . . .
O27 O 0.1987(3) 1.03097(16) 0.70293(13) 0.0491(9) Uani 1 1 d . . . . .
O28 O 0.2875(3) 0.74745(17) 0.05763(14) 0.0473(9) Uani 1 1 d . . . . .
O29 O 0.3778(3) 0.41285(17) -0.19520(13) 0.0513(9) Uani 1 1 d . . . . .
O30 O 0.1387(3) 0.5705(2) 0.0034(2) 0.0687(13) Uani 1 1 d . . . . .
O31 O 0.4994(3) 0.90364(15) 0.69682(16) 0.0526(10) Uani 1 1 d . . . . .
O32 O 0.6392(3) 0.97327(17) 0.78741(16) 0.0606(11) Uani 1 1 d . . . . .
H32A H 0.648699 0.936852 0.776745 0.091 Uiso 1 1 d R U . . .
H32B H 0.694359 0.991442 0.788385 0.091 Uiso 1 1 d R U . . .
O33 O 0.0171(3) 0.39504(18) 0.24150(18) 0.0655(12) Uani 1 1 d . . . . .
O34 O 0.4293(5) 1.00008(19) 0.78213(19) 0.094(2) Uani 1 1 d . . . . .
O35 O 0.4159(3) 0.90122(16) 0.22984(18) 0.0609(11) Uani 1 1 d . . . . .
O36 O 0.1829(3) 0.3624(2) 0.1990(2) 0.0772(14) Uani 1 1 d . . . . .
H36A H 0.149359 0.382091 0.221689 0.116 Uiso 1 1 d R U . . .
H36B H 0.164079 0.363201 0.167219 0.116 Uiso 1 1 d R U . . .
O37 O 0.5399(3) 0.86970(19) 0.26603(17) 0.0671(12) Uani 1 1 d . . . . .
O38 O 0.6272(4) 0.86892(18) 0.7272(2) 0.0856(18) Uani 1 1 d . . . . .
O39 O 0.0781(3) 0.58202(17) 0.3236(2) 0.0707(13) Uani 1 1 d . . . . .
O40 O 0.2243(4) 0.4697(2) 0.29925(15) 0.0693(13) Uani 1 1 d . . . . .
O41 O -0.3136(4) -0.1146(3) 0.2085(2) 0.0848(15) Uani 1 1 d . . . . .
H41A H -0.360424 -0.119917 0.226829 0.127 Uiso 1 1 d R U . B 2
H41B H -0.313134 -0.078277 0.207339 0.127 Uiso 1 1 d R U . B 2
O42 O 0.2056(3) 0.3640(3) -0.2937(2) 0.0861(16) Uani 1 1 d . . . . .
H42A H 0.172627 0.390777 -0.277296 0.129 Uiso 1 1 d R U . . .
H42B H 0.193587 0.334437 -0.280466 0.129 Uiso 1 1 d R U . . .
O43 O -0.0310(4) 0.5997(2) 0.2670(2) 0.0842(16) Uani 1 1 d . . . . .
O44 O 0.4413(5) 1.0259(2) 0.6699(2) 0.110(3) Uani 1 1 d . . . . .
H44A H 0.430115 1.062200 0.679448 0.165 Uiso 1 1 d R U . . .
H44B H 0.386765 1.007010 0.669159 0.165 Uiso 1 1 d R U . . .
O45 O 0.2716(5) 0.4759(2) -0.20398(16) 0.093(2) Uani 1 1 d . . . . .
O46 O 0.6591(5) 1.0005(3) 0.6709(3) 0.110(2) Uani 1 1 d . . . . .
H46A H 0.703775 0.980480 0.678450 0.165 Uiso 1 1 d R U . . .
H46B H 0.685405 1.035410 0.674490 0.165 Uiso 1 1 d R U . . .
O47 O -0.039(2) 0.5390(9) 0.1576(10) 0.116(11) Uani 0.25 1 d . . P A 3
H47A H -0.031740 0.574852 0.155060 0.174 Uiso 0.25 1 d R U P A 3
H47B H -0.043660 0.518852 0.126910 0.174 Uiso 0.25 1 d R U P A 3
O49 O -0.1035(5) 0.4136(2) 0.1935(3) 0.126(3) Uani 1 1 d . U . . .
O51 O 0.1237(6) 0.5075(3) 0.2145(3) 0.123(3) Uani 1 1 d . . . . .
H51A H 0.080876 0.517425 0.195630 0.184 Uiso 1 1 d R U . A 1
H51B H 0.142556 0.475685 0.196430 0.184 Uiso 1 1 d R U . A 1
O52 O 0.0230(6) 0.4505(3) 0.3545(3) 0.0521(19) Uani 0.5 1 d . . P A 1
H52A H 0.032166 0.468009 0.385823 0.078 Uiso 0.5 1 d R U P A 1
H52B H -0.000844 0.415959 0.354933 0.078 Uiso 0.5 1 d R U P A 1
O53 O -0.1393(8) 0.4910(3) 0.2873(3) 0.056(2) Uani 0.45 1 d . . P . .
H53A H -0.107032 0.479169 0.309886 0.084 Uiso 0.45 1 d R U P A 3
H53B H -0.163742 0.523189 0.300606 0.084 Uiso 0.45 1 d R U P A 3
N1 N 0.0732(3) 0.79258(18) 0.55342(16) 0.0381(9) Uani 1 1 d . . . . .
N2 N 0.4359(3) 0.71754(17) 0.46949(17) 0.0396(9) Uani 1 1 d . . . . .
N3 N -0.4381(3) 0.28079(17) 0.03198(17) 0.0377(9) Uani 1 1 d . . . . .
N4 N 0.0626(3) 0.78611(18) 0.04630(17) 0.0399(9) Uani 1 1 d . . . . .
N5 N 0.5288(3) 0.37916(17) -0.29355(15) 0.0377(9) Uani 1 1 d . . . . .
N6 N 0.5863(3) 0.40685(19) 0.21329(17) 0.0463(10) Uani 1 1 d . . . . .
H6 H 0.593056 0.444309 0.226739 0.056 Uiso 1 1 calc R U . . .
N7 N 0.6129(3) 0.41263(19) -0.28835(17) 0.0450(10) Uani 1 1 d . . . . .
H7 H 0.619997 0.449630 -0.273299 0.054 Uiso 1 1 calc R U . . .
N8 N 0.5025(3) 0.37320(17) 0.21004(15) 0.0374(8) Uani 1 1 d . . . . .
N9 N 0.3571(3) 0.28664(17) 0.18933(16) 0.0395(9) Uani 1 1 d . . . . .
N10 N 0.3841(3) 0.29251(18) -0.31579(16) 0.0389(9) Uani 1 1 d . . . . .
N11 N 0.1031(3) 0.85035(18) 0.56603(17) 0.0410(9) Uani 1 1 d . . . . .
H11 H 0.161776 0.863968 0.565514 0.049 Uiso 1 1 calc R U . . .
N12 N 0.0914(3) 0.84438(18) 0.06101(18) 0.0441(10) Uani 1 1 d . . . . .
H12 H 0.149548 0.858943 0.060749 0.053 Uiso 1 1 calc R U . . .
N13 N 0.4083(3) 0.66005(18) 0.45043(17) 0.0436(10) Uani 1 1 d . . . . .
H13A H 0.349811 0.645285 0.448620 0.052 Uiso 1 1 calc R U . . .
N14 N -0.4093(3) 0.33877(18) 0.04790(17) 0.0429(9) Uani 1 1 d . . . . .
H14A H -0.351627 0.353498 0.046502 0.051 Uiso 1 1 calc R U . . .
N15 N -0.5264(3) 0.17117(19) 0.0134(2) 0.0484(11) Uani 1 1 d . . . . .
N16 N 0.0990(4) -0.1006(2) 0.21030(19) 0.0536(12) Uani 1 1 d . . . . .
H16 H 0.110748 -0.062655 0.218085 0.064 Uiso 1 1 calc R U . . .
N17 N 0.0117(3) -0.12734(18) 0.20653(16) 0.0445(10) Uani 1 1 d . . . . .
N18 N -0.0809(4) 1.1126(2) 0.29740(17) 0.0514(12) Uani 1 1 d . . . . .
N19 N -0.1467(4) -0.2036(2) 0.19632(17) 0.0533(12) Uani 1 1 d . . . . .
N20 N -0.0201(3) 0.6849(2) 0.5364(2) 0.0525(12) Uani 1 1 d . . . . .
N21 N -0.1699(4) 1.0888(2) 0.2984(2) 0.0619(13) Uani 1 1 d . . . . .
H21 H -0.185413 1.051240 0.292527 0.074 Uiso 1 1 calc R U . . .
N22 N -0.0262(3) 0.6772(2) 0.0277(3) 0.0647(15) Uani 1 1 d . . . . .
N23 N 0.0833(4) 1.1804(2) 0.29767(17) 0.0525(12) Uani 1 1 d . . . . .
N24 N 0.5264(3) 0.8260(2) 0.5007(3) 0.0635(15) Uani 1 1 d . . . . .
N25 N 0.4038(5) 0.9491(3) 0.8473(2) 0.0779(16) Uani 1 1 d . . . . .
C1 C 0.3768(3) 0.59853(17) 0.56356(15) 0.0264(8) Uani 1 1 d . . . . .
H1 H 0.378625 0.625093 0.542296 0.032 Uiso 1 1 calc R U . . .
C2 C 0.1322(3) 0.89697(18) 0.43816(15) 0.0257(8) Uani 1 1 d . . . . .
H2 H 0.135280 0.873138 0.461637 0.031 Uiso 1 1 calc R U . . .
C3 C -0.2121(3) 0.01433(18) -0.09945(15) 0.0277(8) Uani 1 1 d . . . . .
H3 H -0.247927 0.030136 -0.122135 0.033 Uiso 1 1 calc R U . . .
C4 C -0.1520(3) -0.03000(17) -0.11833(15) 0.0260(8) Uani 1 1 d . . . . .
C5 C 0.3640(3) 0.59884(18) 0.06709(16) 0.0292(8) Uani 1 1 d . . . . .
H5 H 0.366879 0.626263 0.046617 0.035 Uiso 1 1 calc R U . . .
C6 C 0.1644(3) 0.98750(17) 0.51062(15) 0.0245(8) Uani 1 1 d . . . . .
C7 C -0.1553(3) 0.04109(17) 0.04398(14) 0.0246(8) Uani 1 1 d . . . . .
C8 C -0.1616(3) 0.01463(16) -0.01236(14) 0.0229(7) Uani 1 1 d . . . . .
C9 C 0.1495(3) 0.95865(17) 0.45517(15) 0.0246(8) Uani 1 1 d . . . . .
C10 C -0.1403(3) 0.10246(18) 0.06308(15) 0.0257(8) Uani 1 1 d . . . . .
H10 H -0.141433 0.127484 0.040503 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3505(3) 0.53852(17) 0.54274(15) 0.0262(8) Uani 1 1 d . . . . .
C12 C -0.1358(3) 0.02768(19) 0.13018(15) 0.0278(8) Uani 1 1 d . . . . .
C13 C 0.3494(3) 0.49898(18) 0.57455(16) 0.0306(9) Uani 1 1 d . . . . .
H13 H 0.332547 0.458900 0.560972 0.037 Uiso 1 1 calc R U . . .
C14 C -0.1214(3) 0.08860(18) 0.14873(15) 0.0281(8) Uani 1 1 d . . . . .
H14 H -0.109966 0.104069 0.183646 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3459(3) 0.53849(18) 0.04421(16) 0.0290(8) Uani 1 1 d . . . . .
C16 C 0.1104(3) 0.87061(18) 0.38646(16) 0.0270(8) Uani 1 1 d . . . . .
C17 C -0.1044(3) -0.03136(17) -0.03180(15) 0.0263(8) Uani 1 1 d . . . . .
H17 H -0.068332 -0.047224 -0.009216 0.032 Uiso 1 1 calc R U . . .
C18 C -0.1238(3) 0.12696(17) 0.11549(15) 0.0263(8) Uani 1 1 d . . . . .
C19 C 0.3419(3) 0.49771(18) 0.07478(16) 0.0303(9) Uani 1 1 d . . . . .
H19 H 0.329666 0.457519 0.059810 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2989(3) 0.9238(2) 0.52535(17) 0.0317(9) Uani 1 1 d . . . . .
C21 C 0.1716(3) 1.03790(18) 0.61651(15) 0.0291(8) Uani 1 1 d . . . . .
C22 C 0.3288(4) 0.47489(19) -0.11999(17) 0.0355(10) Uani 1 1 d . . . . .
C23 C -0.0999(3) -0.05402(18) -0.08405(15) 0.0280(8) Uani 1 1 d . . . . .
H23 H -0.062079 -0.085187 -0.096116 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3917(3) 0.73052(18) 0.62421(16) 0.0300(9) Uani 1 1 d . . . . .
C25 C -0.1536(3) 0.00414(18) 0.07814(15) 0.0282(8) Uani 1 1 d . . . . .
H25 H -0.164476 -0.036703 0.066032 0.034 Uiso 1 1 calc R U . . .
C26 C 0.2296(3) 0.99292(19) 0.59638(16) 0.0306(9) Uani 1 1 d . . . . .
H26 H 0.269927 0.978683 0.618253 0.037 Uiso 1 1 calc R U . . .
C27 C -0.2192(3) 0.03522(17) -0.04732(15) 0.0249(8) Uani 1 1 d . . . . .
C28 C 0.1018(3) 0.90709(18) 0.35207(15) 0.0286(8) Uani 1 1 d . . . . .
H28 H 0.084712 0.890368 0.317865 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3302(3) 0.51600(17) 0.48656(15) 0.0263(8) Uani 1 1 d . . . . .
C30 C 0.2283(3) 0.96891(18) 0.54410(15) 0.0264(8) Uani 1 1 d . . . . .
C31 C 0.2016(3) 0.5874(2) 0.48399(17) 0.0346(9) Uani 1 1 d . . . . .
C32 C 0.3005(3) 0.47166(19) 0.38045(16) 0.0318(9) Uani 1 1 d . . . . .
C33 C 0.4313(3) 0.78834(18) 0.64394(18) 0.0341(9) Uani 1 1 d . . . . .
H33 H 0.404721 0.819544 0.633431 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3560(3) 0.51622(19) 0.12762(16) 0.0308(9) Uani 1 1 d . . . . .
C35 C 0.1188(3) 0.96830(19) 0.36859(16) 0.0298(9) Uani 1 1 d . . . . .
C36 C 0.1433(3) 0.99376(19) 0.41957(16) 0.0291(8) Uani 1 1 d . . . . .
H36 H 0.155723 1.034684 0.430142 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3738(3) 0.57645(19) 0.15010(16) 0.0320(9) Uani 1 1 d . . . . .
H37 H 0.382987 0.588730 0.185448 0.038 Uiso 1 1 calc R U . . .
C38 C 0.3556(4) 0.72951(19) 0.13382(18) 0.0355(10) Uani 1 1 d . . . . .
C39 C -0.2929(3) 0.07949(19) -0.03045(16) 0.0311(9) Uani 1 1 d . . . . .
C40 C 0.1085(3) 1.03403(18) 0.53145(16) 0.0293(8) Uani 1 1 d . . . . .
H40 H 0.067248 1.047991 0.509834 0.035 Uiso 1 1 calc R U . . .
C41 C 0.3897(3) 0.4514(2) -0.08930(17) 0.0349(9) Uani 1 1 d . . . . .
H41 H 0.428134 0.421606 -0.104163 0.042 Uiso 1 1 calc R U . . .
C42 C 0.4004(3) 0.61935(17) 0.61576(16) 0.0274(8) Uani 1 1 d . . . . .
C43 C 0.3781(3) 0.61880(18) 0.12021(16) 0.0294(9) Uani 1 1 d . . . . .
C44 C -0.1045(3) 0.19197(18) 0.13675(15) 0.0289(8) Uani 1 1 d . . . . .
C45 C -0.1533(3) 0.23504(19) 0.11939(18) 0.0337(9) Uani 1 1 d . . . . .
C46 C 0.2628(3) 0.53915(18) 0.45836(16) 0.0278(8) Uani 1 1 d . . . . .
C47 C 0.0892(3) 0.80523(18) 0.36743(16) 0.0287(8) Uani 1 1 d . . . . .
C48 C 0.3733(3) 0.51868(18) 0.62641(16) 0.0312(9) Uani 1 1 d . . . . .
C49 C 0.3666(3) 0.4480(2) 0.40814(17) 0.0338(9) Uani 1 1 d . . . . .
H49 H 0.401155 0.417108 0.391436 0.041 Uiso 1 1 calc R U . . .
C50 C 0.3990(3) 0.57863(18) 0.64686(16) 0.0300(9) Uani 1 1 d . . . . .
H50 H 0.415450 0.591648 0.681596 0.036 Uiso 1 1 calc R U . . .
C51 C 0.1385(3) 0.76317(19) 0.38633(17) 0.0318(9) Uani 1 1 d . . . . .
C52 C 0.3006(3) 0.72347(18) 0.59189(16) 0.0296(9) Uani 1 1 d . . . . .
C53 C 0.1129(3) 1.05982(19) 0.58328(16) 0.0317(9) Uani 1 1 d . . . . .
H53 H 0.076863 1.091673 0.595939 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3365(3) 0.51657(17) -0.01292(15) 0.0281(8) Uani 1 1 d . . . . .
C55 C 0.2042(4) 0.5838(2) -0.02216(18) 0.0368(10) Uani 1 1 d . . . . .
C56 C 0.2716(4) 0.51880(19) -0.09689(17) 0.0353(10) Uani 1 1 d . . . . .
H56 H 0.231213 0.535147 -0.117192 0.042 Uiso 1 1 calc R U . . .
C57 C 0.4334(3) 0.68247(18) 0.63781(16) 0.0301(9) Uani 1 1 d . . . . .
C58 C 0.2734(3) 0.53887(18) -0.04416(16) 0.0314(9) Uani 1 1 d . . . . .
C59 C 0.5092(4) 0.80039(19) 0.67885(19) 0.0382(10) Uani 1 1 d . . . . .
C60 C 0.1045(3) 1.00734(19) 0.33200(16) 0.0307(9) Uani 1 1 d . . . . .
C61 C 0.3817(3) 0.46982(18) 0.46034(16) 0.0317(9) Uani 1 1 d . . . . .
H61 H 0.426708 0.453621 0.478255 0.038 Uiso 1 1 calc R U . . .
C62 C 0.3793(4) 0.7875(2) 0.1618(2) 0.0420(11) Uani 1 1 d . . . . .
H62 H 0.349039 0.818433 0.152865 0.050 Uiso 1 1 calc R U . . .
C63 C 0.2200(3) 0.77952(17) 0.42558(16) 0.0297(9) Uani 1 1 d . . . . .
C64 C 0.3505(3) 0.47174(19) 0.16034(17) 0.0342(9) Uani 1 1 d . . . . .
C65 C -0.2312(3) 0.21983(18) 0.07794(18) 0.0324(9) Uani 1 1 d . . . . .
C66 C 0.1164(4) 0.7026(2) 0.3670(2) 0.0393(10) Uani 1 1 d . . . . .
H66 H 0.147666 0.675467 0.381022 0.047 Uiso 1 1 calc R U . . .
C67 C 0.2496(3) 0.51802(19) 0.40590(16) 0.0318(9) Uani 1 1 d . . . . .
H67 H 0.206358 0.534961 0.387567 0.038 Uiso 1 1 calc R U . . .
C68 C 0.4011(3) 0.68214(18) 0.14613(16) 0.0319(9) Uani 1 1 d . . . . .
C69 C 0.3936(3) 0.47208(19) -0.03649(17) 0.0319(9) Uani 1 1 d . . . . .
H69 H 0.434947 0.456043 -0.016434 0.038 Uiso 1 1 calc R U . . .
C70 C 0.2768(4) 0.72043(19) 0.09290(18) 0.0364(10) Uani 1 1 d . . . . .
C71 C 0.3720(4) 0.47582(19) 0.66045(17) 0.0345(9) Uani 1 1 d . . . . .
C72 C -0.1298(3) -0.0130(2) 0.16631(16) 0.0324(9) Uani 1 1 d . . . . .
C73 C -0.1334(4) 0.2950(2) 0.1422(2) 0.0461(12) Uani 1 1 d . . . . .
H73 H -0.166039 0.323004 0.129975 0.055 Uiso 1 1 calc R U . . .
C74 C 0.4733(4) 0.6960(2) 0.18511(18) 0.0391(11) Uani 1 1 d . . . . .
H74 H 0.507281 0.665722 0.192573 0.047 Uiso 1 1 calc R U . . .
C75 C 0.4470(4) 0.8001(2) 0.20260(19) 0.0405(11) Uani 1 1 d . . . . .
C76 C -0.0207(3) 0.7901(2) 0.55962(19) 0.0382(10) Uani 1 1 d . . . . .
C77 C 0.4956(4) 0.7535(2) 0.21281(19) 0.0410(11) Uani 1 1 d . . . . .
H77 H 0.543687 0.761060 0.238630 0.049 Uiso 1 1 calc R U . . .
C78 C 0.4711(4) 0.2780(2) -0.33098(17) 0.0365(10) Uani 1 1 d . . . . .
C79 C -0.1358(3) -0.0490(2) -0.17420(16) 0.0318(9) Uani 1 1 d . . . . .
C80 C 0.1680(3) 1.0618(2) 0.67351(17) 0.0354(10) Uani 1 1 d . . . . .
C81 C -0.5310(3) 0.2761(2) 0.0402(2) 0.0388(10) Uani 1 1 d . . . . .
C82 C -0.0309(3) 0.7820(2) 0.0530(2) 0.0388(10) Uani 1 1 d . . . . .
C83 C 0.5129(4) 0.69517(19) 0.67217(18) 0.0380(10) Uani 1 1 d . . . . .
H83 H 0.541928 0.664036 0.681433 0.046 Uiso 1 1 calc R U . . .
C84 C 0.5495(4) 0.7525(2) 0.69281(19) 0.0414(11) Uani 1 1 d . . . . .
H84 H 0.601609 0.759473 0.716284 0.050 Uiso 1 1 calc R U . . .
C85 C 0.5486(4) 0.3257(2) -0.31916(17) 0.0356(10) Uani 1 1 d . . . . .
C86 C 0.0480(4) 0.6821(2) 0.3270(2) 0.0449(12) Uani 1 1 d . . . . .
C87 C 0.5301(4) 0.7223(2) 0.4657(2) 0.0449(11) Uani 1 1 d . . . . .
C88 C -0.0663(4) 0.3140(2) 0.1824(2) 0.0466(12) Uani 1 1 d . . . . .
C89 C -0.0734(4) 0.7319(2) 0.5503(2) 0.0433(11) Uani 1 1 d . . . . .
C90 C -0.0020(4) 0.7237(2) 0.3084(2) 0.0470(12) Uani 1 1 d . . . . .
H90 H -0.048484 0.710827 0.281999 0.056 Uiso 1 1 calc R U . . .
C91 C 0.0172(4) 0.7834(2) 0.32892(19) 0.0413(11) Uani 1 1 d . . . . .
H91 H -0.018570 0.810204 0.316896 0.050 Uiso 1 1 calc R U . . .
C92 C -0.0331(4) 0.2123(2) 0.17593(18) 0.0384(10) Uani 1 1 d . . . . .
H92 H 0.002872 0.184846 0.186833 0.046 Uiso 1 1 calc R U . . .
C93 C -0.0148(4) 0.2711(2) 0.19850(19) 0.0442(12) Uani 1 1 d . . . . .
H93 H 0.032270 0.282900 0.224756 0.053 Uiso 1 1 calc R U . . .
C94 C -0.5812(4) 0.2167(2) 0.0291(2) 0.0446(12) Uani 1 1 d . . . . .
C95 C 0.5231(4) 0.3187(2) 0.18677(18) 0.0380(10) Uani 1 1 d . . . . .
C96 C 0.4882(5) 0.2204(2) -0.3560(2) 0.0540(14) Uani 1 1 d . . . . .
H96 H 0.548969 0.211364 -0.366980 0.065 Uiso 1 1 calc R U . . .
C97 C 0.4459(4) 0.2707(2) 0.17789(19) 0.0416(11) Uani 1 1 d . . . . .
C98 C 0.2852(4) 0.4485(2) 0.32336(17) 0.0386(10) Uani 1 1 d . . . . .
C99 C 0.5488(4) 0.8629(2) 0.7029(2) 0.0437(12) Uani 1 1 d . . . . .
C100 C 0.0030(5) 1.2091(2) 0.31087(19) 0.0477(13) Uani 1 1 d . . . . .
C101 C 0.5805(4) 0.7809(3) 0.4817(2) 0.0506(13) Uani 1 1 d . . . . .
C102 C -0.0854(5) 1.1712(3) 0.30855(19) 0.0504(13) Uani 1 1 d . . . . .
C103 C 0.4681(4) 0.8617(2) 0.2352(2) 0.0429(11) Uani 1 1 d . . . . .
C104 C -0.5625(4) 0.3317(3) 0.0616(2) 0.0525(14) Uani 1 1 d . . . . .
H104 H -0.624296 0.340569 0.070718 0.063 Uiso 1 1 calc R U . . .
C105 C -0.0516(4) 0.8476(2) 0.5766(2) 0.0475(12) Uani 1 1 d . . . . .
H105 H -0.113381 0.858138 0.584108 0.057 Uiso 1 1 calc R U . . .
C106 C 0.4631(5) 0.2116(2) 0.1597(3) 0.0645(17) Uani 1 1 d . . . . .
H106 H 0.524363 0.201257 0.150716 0.077 Uiso 1 1 calc R U . . .
C107 C 0.6458(4) 0.3249(3) -0.3294(2) 0.0562(15) Uani 1 1 d . . . . .
H107 H 0.677687 0.292734 -0.346162 0.067 Uiso 1 1 calc R U . . .
C108 C -0.0809(4) 0.7228(3) 0.0421(2) 0.0482(13) Uani 1 1 d . . . . .
C109 C 0.0240(5) -0.1850(2) 0.1938(2) 0.0486(13) Uani 1 1 d . . . . .
C110 C 0.0174(4) 0.8764(3) 0.0760(2) 0.0534(14) Uani 1 1 d . . . . .
H110 H 0.020043 0.917429 0.087285 0.064 Uiso 1 1 calc R U . . .
C111 C 0.0305(4) 0.8841(2) 0.5795(2) 0.0467(12) Uani 1 1 d . . . . .
H111 H 0.034900 0.925309 0.589125 0.056 Uiso 1 1 calc R U . . .
C112 C 0.3251(4) 0.4534(2) -0.17728(18) 0.0453(12) Uani 1 1 d . . . . .
C113 C 0.6201(5) 0.3179(3) 0.1758(3) 0.0623(16) Uani 1 1 d . . . . .
H113 H 0.652123 0.285301 0.160067 0.075 Uiso 1 1 calc R U . . .
C114 C 0.4141(6) 0.1775(3) -0.3640(3) 0.0670(18) Uani 1 1 d . . . . .
H114 H 0.424156 0.138676 -0.380311 0.080 Uiso 1 1 calc R U . . .
C115 C -0.0617(5) -0.2269(2) 0.1873(2) 0.0518(14) Uani 1 1 d . . . . .
C116 C 0.6836(4) 0.3812(3) -0.3095(2) 0.0571(15) Uani 1 1 d . . . . .
H116 H 0.747258 0.395280 -0.310364 0.069 Uiso 1 1 calc R U . . .
C117 C -0.4817(5) 0.3705(3) 0.0661(2) 0.0540(14) Uani 1 1 d . . . . .
H117 H -0.478332 0.411257 0.079422 0.065 Uiso 1 1 calc R U . . .
C118 C -0.1715(4) 0.7249(3) 0.5556(3) 0.0539(14) Uani 1 1 d . . . . .
H118 H -0.206992 0.757813 0.564518 0.065 Uiso 1 1 calc R U . . .
C119 C 0.2864(5) 0.2443(3) 0.1838(2) 0.0548(14) Uani 1 1 d . . . . .
H119 H 0.224886 0.255210 0.191487 0.066 Uiso 1 1 calc R U . . .
C120 C -0.0632(4) 0.8380(3) 0.0720(2) 0.0516(13) Uani 1 1 d . . . . .
H120 H -0.125300 0.847324 0.080019 0.062 Uiso 1 1 calc R U . . .
C121 C 0.3121(5) 0.2497(3) -0.3241(2) 0.0564(14) Uani 1 1 d . . . . .
H121 H 0.251404 0.259270 -0.313416 0.068 Uiso 1 1 calc R U . . .
C122 C 0.0295(4) 0.6164(2) 0.3041(3) 0.0558(15) Uani 1 1 d . . . . .
C123 C 0.5627(5) 0.6664(3) 0.4437(3) 0.0583(15) Uani 1 1 d . . . . .
H123 H 0.625401 0.657466 0.436840 0.070 Uiso 1 1 calc R U . . .
C124 C 0.3256(6) 0.1913(3) -0.3483(3) 0.0700(19) Uani 1 1 d . . . . .
H124 H 0.274717 0.162245 -0.353524 0.084 Uiso 1 1 calc R U . . .
C125 C 0.4822(5) 0.6286(3) 0.4346(2) 0.0575(15) Uani 1 1 d . . . . .
H125 H 0.479275 0.588088 0.420070 0.069 Uiso 1 1 calc R U . . .
C126 C -0.5666(4) 0.1157(3) 0.0061(3) 0.0581(15) Uani 1 1 d . . . . .
H126 H -0.528194 0.084305 -0.003864 0.070 Uiso 1 1 calc R U . . .
C127 C -0.6792(4) 0.2079(3) 0.0365(3) 0.0620(16) Uani 1 1 d . . . . .
H127 H -0.716178 0.239858 0.047118 0.074 Uiso 1 1 calc R U . . .
C128 C 0.0061(6) 1.2706(3) 0.3263(2) 0.0617(17) Uani 1 1 d . . . . .
H128 H -0.049257 1.289617 0.335436 0.074 Uiso 1 1 calc R U . . .
C129 C 0.6575(4) 0.3749(3) 0.1930(3) 0.0576(15) Uani 1 1 d . . . . .
H129 H 0.720866 0.388992 0.191109 0.069 Uiso 1 1 calc R U . . .
C130 C 0.2998(6) 0.1846(3) 0.1669(3) 0.075(2) Uani 1 1 d . . . . .
H130 H 0.248688 0.155949 0.163833 0.090 Uiso 1 1 calc R U . . .
C131 C 0.1659(6) 1.2126(3) 0.2995(2) 0.0671(18) Uani 1 1 d . . . . .
H131 H 0.221041 1.193150 0.290807 0.081 Uiso 1 1 calc R U . . .
C132 C -0.0565(7) -0.2877(3) 0.1729(3) 0.073(2) Uani 1 1 d . . . . .
H132 H 0.002070 -0.303594 0.165801 0.088 Uiso 1 1 calc R U . . .
C133 C 0.0933(6) 1.3027(3) 0.3277(3) 0.071(2) Uani 1 1 d . . . . .
H133 H 0.097361 1.343823 0.338064 0.085 Uiso 1 1 calc R U . . .
C134 C -0.1798(4) 0.7142(3) 0.0480(3) 0.0620(16) Uani 1 1 d . . . . .
H134 H -0.216850 0.746227 0.058060 0.074 Uiso 1 1 calc R U . . .
C135 C -0.0506(4) 0.3786(2) 0.2086(3) 0.065(2) Uani 1 1 d . . . . .
C136 C 0.6787(4) 0.7915(4) 0.4767(3) 0.073(2) Uani 1 1 d . . . . .
H136 H 0.715937 0.760154 0.464211 0.088 Uiso 1 1 calc R U . . .
C137 C -0.6628(5) 0.1031(3) 0.0126(3) 0.076(2) Uani 1 1 d . . . . .
H137 H -0.688833 0.064084 0.007224 0.091 Uiso 1 1 calc R U . . .
C138 C -0.7194(5) 0.1500(4) 0.0273(3) 0.075(2) Uani 1 1 d . . . . .
H138 H -0.784668 0.142597 0.031077 0.090 Uiso 1 1 calc R U . . .
C139 C -0.1810(6) 1.1840(3) 0.3158(3) 0.0701(19) Uani 1 1 d . . . . .
H139 H -0.204667 1.221351 0.323188 0.084 Uiso 1 1 calc R U . . .
C140 C 0.3896(7) 0.1688(3) 0.1551(3) 0.081(2) Uani 1 1 d . . . . .
H140 H 0.400777 0.129050 0.143866 0.097 Uiso 1 1 calc R U . . .
C141 C -0.2157(5) 0.6681(3) 0.5475(3) 0.072(2) Uani 1 1 d . . . . .
H141 H -0.281535 0.662279 0.550417 0.086 Uiso 1 1 calc R U . . .
C142 C 0.1736(7) 1.2739(3) 0.3137(3) 0.074(2) Uani 1 1 d . . . . .
H142 H 0.232496 1.295177 0.313810 0.088 Uiso 1 1 calc R U . . .
C143 C 0.1214(6) -0.1939(3) 0.1903(3) 0.080(2) Uani 1 1 d . . . . .
H143 H 0.149017 -0.229969 0.182517 0.095 Uiso 1 1 calc R U . . .
C144 C 0.1674(6) -0.1388(3) 0.2007(3) 0.075(2) Uani 1 1 d . . . . .
H144 H 0.233184 -0.129391 0.201059 0.090 Uiso 1 1 calc R U . . .
C145 C -0.1400(8) -0.3244(3) 0.1693(3) 0.093(3) Uani 1 1 d . . . . .
H145 H -0.138012 -0.365452 0.160611 0.111 Uiso 1 1 calc R U . . .
C146 C -0.2320(6) 1.1306(3) 0.3098(3) 0.0711(19) Uani 1 1 d . . . . .
H146 H -0.297699 1.124343 0.313051 0.085 Uiso 1 1 calc R U . . .
C147 C -0.2201(5) 0.6565(4) 0.0382(4) 0.086(3) Uani 1 1 d . . . . .
H147 H -0.285786 0.649189 0.040511 0.103 Uiso 1 1 calc R U . . .
C148 C 0.4329(6) 0.9982(4) 0.8311(3) 0.083(2) Uani 1 1 d . . . . .
C149 C -0.2242(8) -0.2999(4) 0.1784(4) 0.097(3) Uani 1 1 d . . . . .
H149 H -0.280871 -0.324003 0.175739 0.116 Uiso 1 1 calc R U . . .
C150 C -0.2262(6) -0.2400(4) 0.1916(3) 0.075(2) Uani 1 1 d . . . . .
H150 H -0.284926 -0.223854 0.197488 0.090 Uiso 1 1 calc R U . . .
C151 C -0.1613(5) 0.6210(3) 0.5350(4) 0.085(3) Uani 1 1 d . . . . .
H151 H -0.189419 0.582559 0.530543 0.102 Uiso 1 1 calc R U . . .
C152 C -0.0638(5) 0.6305(3) 0.5290(4) 0.078(2) Uani 1 1 d . . . . .
H152 H -0.027730 0.597899 0.519564 0.094 Uiso 1 1 calc R U . . .
C153 C -0.0668(5) 0.6222(3) 0.0193(4) 0.093(3) Uani 1 1 d . . . . .
H153 H -0.028916 0.590571 0.009139 0.111 Uiso 1 1 calc R U . . .
C154 C 0.3590(7) 0.8987(4) 0.8089(4) 0.097(3) Uani 1 1 d . . . . .
H15A H 0.305878 0.911302 0.791714 0.145 Uiso 1 1 calc R U . . .
H15B H 0.336617 0.867998 0.825360 0.145 Uiso 1 1 calc R U . . .
H15C H 0.405184 0.883815 0.784511 0.145 Uiso 1 1 calc R U . . .
C155 C -0.1641(6) 0.6103(4) 0.0251(4) 0.104(4) Uani 1 1 d . . . . .
H155 H -0.190420 0.571426 0.020095 0.124 Uiso 1 1 calc R U . . .
C156 C 0.4095(8) 0.9428(5) 0.8999(3) 0.108(3) Uani 1 1 d . . . . .
H15D H 0.474681 0.951460 0.913240 0.163 Uiso 1 1 calc R U . . .
H15E H 0.388396 0.902834 0.900959 0.163 Uiso 1 1 calc R U . . .
H15F H 0.369296 0.969820 0.920170 0.163 Uiso 1 1 calc R U . . .
C157 C 0.7200(6) 0.8492(4) 0.4905(4) 0.095(3) Uani 1 1 d . U . . .
H157 H 0.785199 0.857075 0.486863 0.114 Uiso 1 1 calc R U . . .
C158 C 0.5675(6) 0.8815(4) 0.5138(4) 0.094(3) Uani 1 1 d . U . . .
H158 H 0.529469 0.912335 0.526241 0.112 Uiso 1 1 calc R U . . .
C159 C 0.4846(11) 1.0497(5) 0.8713(4) 0.152(6) Uani 1 1 d . . . . .
H15G H 0.525668 1.073495 0.854474 0.227 Uiso 1 1 calc R U . . .
H15H H 0.522410 1.034122 0.894839 0.227 Uiso 1 1 calc R U . . .
H15I H 0.438069 1.073758 0.889510 0.227 Uiso 1 1 calc R U . . .
C160 C 0.6640(6) 0.8946(4) 0.5095(4) 0.103(3) Uani 1 1 d . U . . .
H160 H 0.690745 0.933517 0.519303 0.124 Uiso 1 1 calc R U . . .
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'
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
O33 Cd O40 93.38(16) . . ?
O33 Cd O51 88.1(2) . . ?
O33 Cd O52 85.3(2) . . ?
O39 Cd O33 172.04(19) . . ?
O39 Cd O40 92.99(16) . . ?
O39 Cd O51 88.7(2) . . ?
O39 Cd O52 99.6(2) . . ?
O51 Cd O40 76.9(2) . . ?
O52 Cd O40 88.5(2) . . ?
O52 Cd O51 163.5(3) . . ?
O12 Cd1 C64 27.36(13) . . ?
O24 Cd1 O12 151.63(13) . . ?
O24 Cd1 O25 100.89(14) . . ?
O24 Cd1 O36 98.82(18) . . ?
O24 Cd1 N8 99.93(15) . . ?
O24 Cd1 N9 107.67(14) . . ?
O24 Cd1 C64 126.78(14) . . ?
O25 Cd1 O12 54.32(12) . . ?
O25 Cd1 N9 147.79(14) . . ?
O25 Cd1 C64 26.96(13) . . ?
O36 Cd1 O12 79.06(17) . . ?
O36 Cd1 O25 107.58(19) . . ?
O36 Cd1 N8 150.86(16) . . ?
O36 Cd1 N9 82.75(17) . . ?
O36 Cd1 C64 93.86(18) . . ?
N8 Cd1 O12 94.36(14) . . ?
N8 Cd1 O25 90.52(15) . . ?
N8 Cd1 N9 70.40(14) . . ?
N8 Cd1 C64 92.56(14) . . ?
N9 Cd1 O12 100.16(13) . . ?
N9 Cd1 C64 125.18(13) . . ?
O6 Cd2 O13 98.69(13) . . ?
O6 Cd2 O21 85.45(13) . . ?
O6 Cd2 O28 79.67(13) . 2_565 ?
O6 Cd2 N3 165.25(14) . . ?
O6 Cd2 N15 118.91(14) . . ?
O6 Cd2 C65 91.98(13) . . ?
O13 Cd2 O28 125.70(11) . 2_565 ?
O13 Cd2 C65 26.89(13) . . ?
O21 Cd2 O13 54.39(12) . . ?
O21 Cd2 O28 71.50(12) . 2_565 ?
O21 Cd2 C65 27.50(13) . . ?
O28 Cd2 C65 98.94(13) 2_565 . ?
N3 Cd2 O13 90.97(14) . . ?
N3 Cd2 O21 91.24(14) . . ?
N3 Cd2 O28 85.64(14) . 2_565 ?
N3 Cd2 N15 70.92(15) . . ?
N3 Cd2 C65 91.67(14) . . ?
N15 Cd2 O13 94.84(15) . . ?
N15 Cd2 O21 144.94(15) . . ?
N15 Cd2 O28 133.75(15) . 2_565 ?
N15 Cd2 C65 120.37(16) . . ?
O7 Cd3 O26 54.45(11) 1_554 1_554 ?
O7 Cd3 N10 96.76(13) 1_554 . ?
O7 Cd3 C71 27.35(13) 1_554 1_554 ?
O26 Cd3 N10 141.63(14) 1_554 . ?
O26 Cd3 C71 27.11(13) 1_554 1_554 ?
O29 Cd3 O7 152.59(13) . 1_554 ?
O29 Cd3 O26 102.17(13) . 1_554 ?
O29 Cd3 O42 99.31(19) . . ?
O29 Cd3 N5 97.73(15) . . ?
O29 Cd3 N10 110.39(14) . . ?
O29 Cd3 C71 127.94(14) . 1_554 ?
O42 Cd3 O7 80.46(18) . 1_554 ?
O42 Cd3 O26 112.91(18) . 1_554 ?
O42 Cd3 N5 150.58(17) . . ?
O42 Cd3 N10 81.76(18) . . ?
O42 Cd3 C71 97.07(18) . 1_554 ?
N5 Cd3 O7 94.98(14) . 1_554 ?
N5 Cd3 O26 86.48(15) . 1_554 ?
N5 Cd3 N10 69.86(14) . . ?
N5 Cd3 C71 91.07(14) . 1_554 ?
N10 Cd3 C71 120.72(13) . 1_554 ?
O3 Cd4 O4 96.67(12) . . ?
O3 Cd4 O16 82.28(13) . . ?
O3 Cd4 O23 87.70(13) . . ?
O3 Cd4 N2 167.94(14) . . ?
O3 Cd4 N24 111.06(17) . . ?
O3 Cd4 C63 92.15(13) . . ?
O4 Cd4 C63 26.94(12) . . ?
O16 Cd4 O4 126.55(12) . . ?
O16 Cd4 O23 72.47(12) . . ?
O16 Cd4 C63 99.66(12) . . ?
O23 Cd4 O4 54.14(11) . . ?
O23 Cd4 C63 27.21(12) . . ?
N2 Cd4 O4 93.65(14) . . ?
N2 Cd4 O16 86.57(14) . . ?
N2 Cd4 O23 93.34(14) . . ?
N2 Cd4 N24 71.35(17) . . ?
N2 Cd4 C63 94.26(14) . . ?
N24 Cd4 O4 107.70(18) . . ?
N24 Cd4 O16 122.56(17) . . ?
N24 Cd4 O23 156.45(19) . . ?
N24 Cd4 C63 133.27(19) . . ?
O1 Cd5 O23 122.72(11) . . ?
O5 Cd5 O1 92.29(12) . . ?
O5 Cd5 O16 90.17(13) . . ?
O5 Cd5 O23 77.90(13) . . ?
O5 Cd5 N1 157.74(14) . . ?
O5 Cd5 N20 118.01(15) . . ?
O16 Cd5 O1 53.71(11) . . ?
O16 Cd5 O23 69.84(11) . . ?
N1 Cd5 O1 104.91(14) . . ?
N1 Cd5 O16 88.82(14) . . ?
N1 Cd5 O23 80.88(14) . . ?
N1 Cd5 N20 70.67(15) . . ?
N20 Cd5 O1 107.25(16) . . ?
N20 Cd5 O16 148.20(16) . . ?
N20 Cd5 O23 127.33(16) . . ?
O2 Cd6 O8 95.11(14) . . ?
O2 Cd6 O21 79.40(13) . 2_565 ?
O2 Cd6 O28 87.98(14) . . ?
O2 Cd6 N4 162.34(15) . . ?
O2 Cd6 N22 118.25(16) . . ?
O2 Cd6 C70 90.81(14) . . ?
O8 Cd6 O21 124.66(12) . 2_565 ?
O8 Cd6 O28 54.02(12) . . ?
O8 Cd6 C70 26.82(14) . . ?
O21 Cd6 C70 97.85(13) 2_565 . ?
O28 Cd6 O21 70.70(12) . 2_565 ?
O28 Cd6 C70 27.24(13) . . ?
N4 Cd6 O8 98.75(14) . . ?
N4 Cd6 O21 83.71(14) . 2_565 ?
N4 Cd6 O28 91.32(14) . . ?
N4 Cd6 N22 70.43(16) . . ?
N4 Cd6 C70 96.62(14) . . ?
N22 Cd6 O8 98.61(18) . . ?
N22 Cd6 O21 132.68(16) . 2_565 ?
N22 Cd6 O28 145.32(18) . . ?
N22 Cd6 C70 123.32(19) . . ?
O31 Cd7 O32 86.83(14) . . ?
O31 Cd7 O35 173.96(16) . 2_676 ?
O31 Cd7 O46 90.6(2) . . ?
O32 Cd7 O35 87.95(15) . 2_676 ?
O32 Cd7 O46 93.1(2) . . ?
O34 Cd7 O31 87.63(17) . . ?
O34 Cd7 O32 86.74(17) . . ?
O34 Cd7 O35 89.04(17) . 2_676 ?
O34 Cd7 O44 93.5(2) . . ?
O34 Cd7 O46 178.2(2) . . ?
O35 Cd7 O46 92.7(2) 2_676 . ?
O44 Cd7 O31 90.80(16) . . ?
O44 Cd7 O32 177.61(16) . . ?
O44 Cd7 O35 94.44(17) . 2_676 ?
O44 Cd7 O46 86.6(3) . . ?
O14 Cd8 O15 117.98(13) 2_566 . ?
O14 Cd8 O27 54.62(12) 2_566 2_566 ?
O14 Cd8 O41 98.71(16) 2_566 . ?
O14 Cd8 N19 88.36(15) 2_566 . ?
O14 Cd8 C80 27.03(13) 2_566 2_566 ?
O15 Cd8 C80 98.13(13) . 2_566 ?
O17 Cd8 O14 163.35(15) . 2_566 ?
O17 Cd8 O15 53.08(12) . . ?
O17 Cd8 O27 108.76(14) . 2_566 ?
O17 Cd8 O41 74.64(17) . . ?
O17 Cd8 N17 98.49(16) . . ?
O17 Cd8 N19 105.72(16) . . ?
O17 Cd8 C80 136.39(16) . 2_566 ?
O27 Cd8 O15 78.66(13) 2_566 . ?
O27 Cd8 O41 78.31(18) 2_566 . ?
O27 Cd8 C80 27.65(13) 2_566 2_566 ?
O41 Cd8 O15 110.06(17) . . ?
O41 Cd8 C80 89.72(17) . 2_566 ?
N17 Cd8 O14 94.63(15) . 2_566 ?
N17 Cd8 O15 86.62(15) . . ?
N17 Cd8 O27 130.63(15) . 2_566 ?
N17 Cd8 O41 150.00(19) . . ?
N17 Cd8 N19 70.03(17) . . ?
N17 Cd8 C80 113.12(15) . 2_566 ?
N19 Cd8 O15 146.55(15) . . ?
N19 Cd8 O27 134.74(15) . 2_566 ?
N19 Cd8 O41 83.6(2) . . ?
N19 Cd8 C80 112.74(15) . 2_566 ?
O14 Cd8A O15 132.6(8) 2_566 . ?
O14 Cd8A O17 153.0(15) 2_566 . ?
O14 Cd8A O27 56.1(2) 2_566 2_566 ?
O14 Cd8A N19 83.2(5) 2_566 . ?
O14 Cd8A C72 151.9(3) 2_566 . ?
O14 Cd8A C80 28.05(16) 2_566 2_566 ?
O15 Cd8A O17 54.81(19) . . ?
O15 Cd8A O27 85.1(3) . 2_566 ?
O15 Cd8A N19 144.3(5) . . ?
O15 Cd8A C72 27.18(15) . . ?
O15 Cd8A C80 107.6(5) . 2_566 ?
O17 Cd8A N19 93.7(8) . . ?
O17 Cd8A C72 27.63(15) . . ?
O17 Cd8A C80 133.5(8) . 2_566 ?
O27 Cd8A O17 105.9(7) 2_566 . ?
O27 Cd8A N19 123.4(11) 2_566 . ?
O27 Cd8A C72 96.0(3) 2_566 . ?
O27 Cd8A C80 28.66(16) 2_566 2_566 ?
N17 Cd8A O14 102.9(6) . 2_566 ?
N17 Cd8A O15 99.0(10) . . ?
N17 Cd8A O17 100.6(3) . . ?
N17 Cd8A O27 149.9(13) . 2_566 ?
N17 Cd8A N19 67.9(3) . . ?
N17 Cd8A C72 101.0(6) . . ?
N17 Cd8A C80 125.6(9) . 2_566 ?
N19 Cd8A C72 119.8(7) . . ?
C80 Cd8A N19 106.8(6) 2_566 . ?
C80 Cd8A C72 123.8(3) 2_566 . ?
O9 Cd9 O18 54.29(12) 2_565 2_565 ?
O9 Cd9 O19 130.68(15) 2_565 . ?
O9 Cd9 N23 83.72(14) 2_565 . ?
O9 Cd9 C60 141.15(14) 2_565 . ?
O9 Cd9 C79 27.09(13) 2_565 2_565 ?
O11 Cd9 O9 135.10(15) . 2_565 ?
O11 Cd9 O18 84.77(13) . 2_565 ?
O11 Cd9 O19 54.71(13) . . ?
O11 Cd9 N23 139.12(17) . . ?
O11 Cd9 C60 27.26(13) . . ?
O11 Cd9 C79 109.28(14) . 2_565 ?
O18 Cd9 C60 87.50(12) 2_565 . ?
O18 Cd9 C79 27.59(12) 2_565 2_565 ?
O19 Cd9 O18 88.72(14) . 2_565 ?
O19 Cd9 C60 27.49(13) . . ?
O19 Cd9 C79 112.97(15) . 2_565 ?
N18 Cd9 O9 114.41(17) . 2_565 ?
N18 Cd9 O11 96.61(17) . . ?
N18 Cd9 O18 157.73(19) . 2_565 ?
N18 Cd9 O19 110.28(17) . . ?
N18 Cd9 N23 70.58(19) . . ?
N18 Cd9 C60 103.90(16) . . ?
N18 Cd9 C79 136.72(18) . 2_565 ?
N23 Cd9 O18 121.73(16) . 2_565 ?
N23 Cd9 O19 92.42(17) . . ?
N23 Cd9 C60 116.22(17) . . ?
N23 Cd9 C79 105.71(15) . 2_565 ?
C60 Cd9 C79 115.09(14) . 2_565 ?
O9 Cd11 O11 123.2(11) 2_565 . ?
O9 Cd11 O18 54.21(17) 2_565 2_565 ?
O9 Cd11 N18 102.3(10) 2_565 . ?
O9 Cd11 C60 142.3(5) 2_565 . ?
O9 Cd11 C79 26.84(14) 2_565 2_565 ?
O11 Cd11 O18 81.7(5) . 2_565 ?
O11 Cd11 N18 84.6(11) . . ?
O11 Cd11 C60 28.02(17) . . ?
O11 Cd11 C79 103.1(7) . 2_565 ?
O18 Cd11 N18 135.8(16) 2_565 . ?
O18 Cd11 C60 89.5(2) 2_565 . ?
O18 Cd11 C79 27.36(14) 2_565 2_565 ?
O19 Cd11 O9 147.4(11) . 2_565 ?
O19 Cd11 O11 56.0(3) . . ?
O19 Cd11 O18 96.7(5) . 2_565 ?
O19 Cd11 N18 109.8(6) . . ?
O19 Cd11 C60 28.03(19) . . ?
O19 Cd11 C79 122.9(7) . 2_565 ?
N18 Cd11 C60 97.5(9) . . ?
N18 Cd11 C79 121.1(11) . 2_565 ?
N23 Cd11 O9 88.2(4) . 2_565 ?
N23 Cd11 O11 143.2(6) . . ?
N23 Cd11 O18 135.1(10) . 2_565 ?
N23 Cd11 O19 108.6(11) . . ?
N23 Cd11 N18 68.9(4) . . ?
N23 Cd11 C60 129.0(6) . . ?
N23 Cd11 C79 112.2(6) . 2_565 ?
C60 Cd11 C79 116.3(3) . 2_565 ?
O43 Cd12 O49 160.7(3) . . ?
O43 Cd12 O51 92.5(3) . . ?
O43 Cd12 O53 86.0(3) . . ?
O47 Cd12 O43 86.4(6) . . ?
O47 Cd12 O49 99.7(6) . . ?
O47 Cd12 O51 81.2(8) . . ?
O47 Cd12 O53 142.7(9) . . ?
O49 Cd12 O51 106.5(3) . . ?
O49 Cd12 O53 78.1(3) . . ?
O53 Cd12 O51 135.5(3) . . ?
O33 CdA O39 136.7(2) . . ?
O33 CdA O43 163.2(2) . . ?
O33 CdA O51 84.7(2) . . ?
O39 CdA O43 54.49(17) . . ?
O51 CdA O39 82.5(2) . . ?
O51 CdA O43 85.2(2) . . ?
O53 CdA O33 100.0(3) . . ?
O53 CdA O39 107.4(3) . . ?
O53 CdA O43 84.7(3) . . ?
O53 CdA O51 157.5(3) . . ?
C52 O1 Cd5 92.3(3) . . ?
C55 O2 Cd6 112.2(3) . . ?
C20 O3 Cd4 112.1(3) . . ?
C63 O4 Cd4 90.1(3) . . ?
C31 O5 Cd5 108.1(3) . . ?
C39 O6 Cd2 109.8(3) . . ?
C71 O7 Cd3 92.8(3) . 1_556 ?
C70 O8 Cd6 92.5(3) . . ?
Cd9 O9 Cd11 13.3(10) 2_565 2_565 ?
C79 O9 Cd9 96.4(3) . 2_565 ?
C79 O9 Cd11 95.6(3) . 2_565 ?
C60 O11 Cd9 96.3(3) . . ?
C60 O11 Cd11 84.6(8) . . ?
C64 O12 Cd1 91.1(3) . . ?
C65 O13 Cd2 89.8(3) . . ?
C80 O14 Cd8 92.7(3) . 2_566 ?
C80 O14 Cd8A 90.9(3) . 2_566 ?
C72 O15 Cd8 85.4(3) . . ?
C72 O15 Cd8A 93.8(7) . . ?
Cd4 O16 Cd5 109.68(13) . . ?
C52 O16 Cd4 151.2(3) . . ?
C52 O16 Cd5 92.6(3) . . ?
C72 O17 Cd8 99.1(3) . . ?
C72 O17 Cd8A 89.1(7) . . ?
C79 O18 Cd9 85.6(3) . 2_565 ?
C79 O18 Cd11 88.3(3) . 2_565 ?
C60 O19 Cd9 86.5(3) . . ?
C60 O19 Cd11 97.1(10) . . ?
Cd2 O21 Cd6 109.84(13) . 2_565 ?
C65 O21 Cd2 92.7(3) . . ?
C65 O21 Cd6 156.9(3) . 2_565 ?
Cd4 O23 Cd5 107.79(13) . . ?
C63 O23 Cd4 93.8(3) . . ?
C63 O23 Cd5 157.7(3) . . ?
C98 O24 Cd1 115.9(3) . . ?
C64 O25 Cd1 93.7(3) . . ?
C71 O26 Cd3 91.9(3) . 1_556 ?
C80 O27 Cd8 90.5(3) . 2_566 ?
C80 O27 Cd8A 88.4(4) . 2_566 ?
Cd6 O28 Cd2 107.93(13) . 2_565 ?
C70 O28 Cd2 160.0(3) . 2_565 ?
C70 O28 Cd6 91.1(3) . . ?
C112 O29 Cd3 109.2(3) . . ?
C99 O31 Cd7 124.7(3) . . ?
Cd7 O32 H32A 109.3 . . ?
Cd7 O32 H32B 109.2 . . ?
H32A O32 H32B 104.5 . . ?
C135 O33 Cd 126.3(4) . . ?
C135 O33 CdA 100.3(4) . . ?
C148 O34 Cd7 131.5(6) . . ?
C103 O35 Cd7 119.4(3) . 2_676 ?
Cd1 O36 H36A 109.4 . . ?
Cd1 O36 H36B 114.6 . . ?
H36A O36 H36B 113.3 . . ?
C122 O39 Cd 115.5(4) . . ?
C122 O39 CdA 91.1(4) . . ?
C98 O40 Cd 147.5(4) . . ?
H41A O41 H41B 104.5 . . ?
Cd3 O42 H42A 109.3 . . ?
Cd3 O42 H42B 109.2 . . ?
H42A O42 H42B 104.5 . . ?
C122 O43 Cd12 118.8(4) . . ?
C122 O43 CdA 89.3(4) . . ?
Cd7 O44 H44A 109.4 . . ?
Cd7 O44 H44B 109.2 . . ?
H44A O44 H44B 104.5 . . ?
Cd7 O46 H46A 109.2 . . ?
Cd7 O46 H46B 109.1 . . ?
H46A O46 H46B 104.5 . . ?
Cd12 O47 H47A 127.7 . . ?
Cd12 O47 H47B 127.8 . . ?
H47A O47 H47B 104.5 . . ?
C135 O49 Cd12 108.7(4) . . ?
Cd O51 H51A 109.3 . . ?
Cd O51 H51B 109.1 . . ?
H51A O51 H51B 104.5 . . ?
Cd O52 H52A 127.7 . . ?
Cd O52 H52B 127.8 . . ?
H52A O52 H52B 104.5 . . ?
Cd12 O53 H53A 109.3 . . ?
Cd12 O53 H53B 109.1 . . ?
H53A O53 H53B 110.2 . . ?
N11 N1 Cd5 136.2(3) . . ?
C76 N1 Cd5 118.1(3) . . ?
C76 N1 N11 105.7(4) . . ?
N13 N2 Cd4 137.2(3) . . ?
C87 N2 Cd4 117.0(3) . . ?
C87 N2 N13 105.7(4) . . ?
N14 N3 Cd2 136.0(3) . . ?
C81 N3 Cd2 117.9(3) . . ?
C81 N3 N14 106.1(4) . . ?
N12 N4 Cd6 135.0(3) . . ?
C82 N4 Cd6 119.0(3) . . ?
C82 N4 N12 106.0(4) . . ?
N7 N5 Cd3 136.8(3) . . ?
C85 N5 Cd3 117.6(3) . . ?
C85 N5 N7 105.0(4) . . ?
N8 N6 H6 124.0 . . ?
C129 N6 H6 124.0 . . ?
C129 N6 N8 111.9(4) . . ?
N5 N7 H7 124.2 . . ?
C116 N7 N5 111.6(4) . . ?
C116 N7 H7 124.2 . . ?
N6 N8 Cd1 136.4(3) . . ?
C95 N8 Cd1 117.4(3) . . ?
C95 N8 N6 104.8(4) . . ?
C97 N9 Cd1 116.1(3) . . ?
C119 N9 Cd1 125.6(4) . . ?
C119 N9 C97 118.3(5) . . ?
C78 N10 Cd3 116.4(3) . . ?
C78 N10 C121 118.4(5) . . ?
C121 N10 Cd3 125.1(4) . . ?
N1 N11 H11 124.3 . . ?
C111 N11 N1 111.4(4) . . ?
C111 N11 H11 124.3 . . ?
N4 N12 H12 124.6 . . ?
C110 N12 N4 110.9(4) . . ?
C110 N12 H12 124.6 . . ?
N2 N13 H13A 124.1 . . ?
C125 N13 N2 111.9(5) . . ?
C125 N13 H13A 124.1 . . ?
N3 N14 H14A 124.3 . . ?
C117 N14 N3 111.4(5) . . ?
C117 N14 H14A 124.3 . . ?
C94 N15 Cd2 116.7(3) . . ?
C126 N15 Cd2 124.6(4) . . ?
C126 N15 C94 118.7(5) . . ?
N17 N16 H16 123.6 . . ?
N17 N16 C144 112.9(5) . . ?
C144 N16 H16 123.6 . . ?
N16 N17 Cd8 136.1(3) . . ?
N16 N17 Cd8A 125.7(9) . . ?
N16 N17 C109 105.2(5) . . ?
C109 N17 Cd8 118.4(4) . . ?
C109 N17 Cd8A 127.9(8) . . ?
N21 N18 Cd9 132.7(4) . . ?
N21 N18 Cd11 142.0(7) . . ?
C102 N18 Cd9 119.0(4) . . ?
C102 N18 Cd11 110.9(8) . . ?
C102 N18 N21 106.8(5) . . ?
C115 N19 Cd8 116.4(4) . . ?
C115 N19 Cd8A 108.2(7) . . ?
C150 N19 Cd8 124.6(5) . . ?
C150 N19 Cd8A 132.5(8) . . ?
C150 N19 C115 119.0(6) . . ?
C89 N20 Cd5 117.1(3) . . ?
C152 N20 Cd5 124.5(4) . . ?
C152 N20 C89 118.3(5) . . ?
N18 N21 H21 124.3 . . ?
N18 N21 C146 111.3(6) . . ?
C146 N21 H21 124.3 . . ?
C108 N22 Cd6 116.3(4) . . ?
C153 N22 Cd6 124.7(5) . . ?
C153 N22 C108 119.0(6) . . ?
C100 N23 Cd9 114.4(4) . . ?
C100 N23 Cd11 125.4(11) . . ?
C131 N23 Cd9 127.0(4) . . ?
C131 N23 Cd11 116.2(11) . . ?
C131 N23 C100 118.4(5) . . ?
C101 N24 Cd4 117.0(4) . . ?
C158 N24 Cd4 123.4(5) . . ?
C158 N24 C101 119.3(6) . . ?
C148 N25 C154 117.2(7) . . ?
C148 N25 C156 125.7(8) . . ?
C156 N25 C154 117.1(8) . . ?
C11 C1 H1 119.4 . . ?
C11 C1 C42 121.2(4) . . ?
C42 C1 H1 119.4 . . ?
C9 C2 H2 119.4 . . ?
C16 C2 H2 119.4 . . ?
C16 C2 C9 121.2(4) . . ?
C4 C3 H3 119.6 . . ?
C27 C3 H3 119.6 . . ?
C27 C3 C4 120.8(4) . . ?
C3 C4 C23 119.1(4) . . ?
C3 C4 C79 121.7(4) . . ?
C23 C4 C79 119.0(4) . . ?
C15 C5 H5 119.3 . . ?
C15 C5 C43 121.3(4) . . ?
C43 C5 H5 119.3 . . ?
C30 C6 C9 123.8(4) . . ?
C40 C6 C9 118.6(4) . . ?
C40 C6 C30 117.6(4) . . ?
C10 C7 C8 121.1(3) . . ?
C25 C7 C8 119.7(3) . . ?
C25 C7 C10 118.8(4) . . ?
C17 C8 C7 118.6(3) . . ?
C17 C8 C27 117.7(3) . . ?
C27 C8 C7 123.6(3) . . ?
C2 C9 C6 121.5(3) . . ?
C36 C9 C2 118.6(4) . . ?
C36 C9 C6 119.5(4) . . ?
C7 C10 H10 119.3 . . ?
C7 C10 C18 121.3(4) . . ?
C18 C10 H10 119.3 . . ?
C1 C11 C29 121.0(4) . . ?
C13 C11 C1 119.1(4) . . ?
C13 C11 C29 119.8(4) . . ?
C14 C12 C25 120.1(4) . . ?
C14 C12 C72 119.9(4) . . ?
C25 C12 C72 120.0(4) . . ?
C11 C13 H13 119.7 . . ?
C48 C13 C11 120.6(4) . . ?
C48 C13 H13 119.7 . . ?
C12 C14 H14 119.7 . . ?
C12 C14 C18 120.7(4) . . ?
C18 C14 H14 119.7 . . ?
C5 C15 C54 121.5(4) . . ?
C19 C15 C5 119.2(4) . . ?
C19 C15 C54 119.2(4) . . ?
C2 C16 C47 122.4(4) . . ?
C28 C16 C2 118.7(4) . . ?
C28 C16 C47 118.7(4) . . ?
C8 C17 H17 119.2 . . ?
C23 C17 C8 121.6(4) . . ?
C23 C17 H17 119.2 . . ?
C10 C18 C44 122.5(4) . . ?
C14 C18 C10 118.5(4) . . ?
C14 C18 C44 119.0(4) . . ?
C15 C19 H19 119.6 . . ?
C15 C19 C34 120.7(4) . . ?
C34 C19 H19 119.6 . . ?
O3 C20 C30 114.3(4) . . ?
O20 C20 O3 124.6(4) . . ?
O20 C20 C30 121.0(4) . . ?
C26 C21 C53 119.1(4) . . ?
C26 C21 C80 121.4(4) . . ?
C53 C21 C80 119.4(4) . . ?
C41 C22 C112 120.7(4) . . ?
C56 C22 C41 118.8(4) . . ?
C56 C22 C112 120.5(4) . . ?
C4 C23 H23 120.1 . . ?
C17 C23 C4 119.9(4) . . ?
C17 C23 H23 120.1 . . ?
C33 C24 C52 116.8(4) . . ?
C33 C24 C57 120.1(4) . . ?
C57 C24 C52 122.9(4) . . ?
C7 C25 H25 119.7 . . ?
C12 C25 C7 120.6(4) . . ?
C12 C25 H25 119.7 . . ?
C21 C26 H26 119.5 . . ?
C30 C26 C21 121.0(4) . . ?
C30 C26 H26 119.5 . . ?
C3 C27 C8 120.6(4) . . ?
C3 C27 C39 117.0(4) . . ?
C8 C27 C39 122.4(3) . . ?
C16 C28 H28 119.8 . . ?
C35 C28 C16 120.4(4) . . ?
C35 C28 H28 119.8 . . ?
C46 C29 C11 123.4(4) . . ?
C46 C29 C61 117.9(4) . . ?
C61 C29 C11 118.7(4) . . ?
C6 C30 C20 122.2(4) . . ?
C26 C30 C6 120.5(4) . . ?
C26 C30 C20 117.3(4) . . ?
O5 C31 C46 114.8(4) . . ?
O22 C31 O5 123.4(5) . . ?
O22 C31 C46 121.7(4) . . ?
C49 C32 C67 119.0(4) . . ?
C49 C32 C98 120.7(4) . . ?
C67 C32 C98 120.3(4) . . ?
C24 C33 H33 119.2 . . ?
C59 C33 C24 121.5(4) . . ?
C59 C33 H33 119.2 . . ?
C19 C34 C37 119.7(4) . . ?
C19 C34 C64 120.2(4) . . ?
C37 C34 C64 120.1(4) . . ?
C28 C35 C60 120.1(4) . . ?
C36 C35 C28 120.3(4) . . ?
C36 C35 C60 119.5(4) . . ?
C9 C36 H36 119.7 . . ?
C35 C36 C9 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C34 C37 H37 119.5 . . ?
C34 C37 C43 121.0(4) . . ?
C43 C37 H37 119.5 . . ?
C62 C38 C68 120.2(4) . . ?
C62 C38 C70 117.2(4) . . ?
C68 C38 C70 122.5(4) . . ?
O6 C39 C27 115.3(4) . . ?
O10 C39 O6 124.5(4) . . ?
O10 C39 C27 120.1(4) . . ?
C6 C40 H40 119.1 . . ?
C53 C40 C6 121.8(4) . . ?
C53 C40 H40 119.1 . . ?
C22 C41 H41 119.9 . . ?
C22 C41 C69 120.3(4) . . ?
C69 C41 H41 119.9 . . ?
C1 C42 C57 121.6(4) . . ?
C50 C42 C1 118.5(4) . . ?
C50 C42 C57 119.7(4) . . ?
C5 C43 C37 118.1(4) . . ?
C5 C43 C68 123.3(4) . . ?
C37 C43 C68 118.6(4) . . ?
C45 C44 C18 123.6(4) . . ?
C45 C44 C92 117.1(4) . . ?
C92 C44 C18 119.3(4) . . ?
C44 C45 C65 123.0(4) . . ?
C73 C45 C44 120.4(4) . . ?
C73 C45 C65 116.6(4) . . ?
C29 C46 C31 121.3(4) . . ?
C67 C46 C29 120.9(4) . . ?
C67 C46 C31 117.8(4) . . ?
C51 C47 C16 123.0(4) . . ?
C91 C47 C16 119.8(4) . . ?
C91 C47 C51 117.2(4) . . ?
C13 C48 C50 119.9(4) . . ?
C13 C48 C71 120.3(4) . . ?
C50 C48 C71 119.8(4) . . ?
C32 C49 H49 119.6 . . ?
C61 C49 C32 120.7(4) . . ?
C61 C49 H49 119.6 . . ?
C42 C50 H50 119.7 . . ?
C48 C50 C42 120.7(4) . . ?
C48 C50 H50 119.7 . . ?
C47 C51 C63 123.4(4) . . ?
C66 C51 C47 120.8(4) . . ?
C66 C51 C63 115.8(4) . . ?
O1 C52 O16 120.6(4) . . ?
O1 C52 C24 121.3(4) . . ?
O16 C52 C24 118.0(4) . . ?
C21 C53 H53 120.1 . . ?
C40 C53 C21 119.8(4) . . ?
C40 C53 H53 120.1 . . ?
C58 C54 C15 123.2(4) . . ?
C69 C54 C15 118.9(4) . . ?
C69 C54 C58 117.9(4) . . ?
O2 C55 C58 115.6(4) . . ?
O30 C55 O2 124.0(5) . . ?
O30 C55 C58 120.4(4) . . ?
C22 C56 H56 119.3 . . ?
C22 C56 C58 121.4(4) . . ?
C58 C56 H56 119.3 . . ?
C24 C57 C42 123.7(4) . . ?
C83 C57 C24 117.6(4) . . ?
C83 C57 C42 118.6(4) . . ?
C54 C58 C55 121.9(4) . . ?
C56 C58 C54 120.3(4) . . ?
C56 C58 C55 117.8(4) . . ?
C33 C59 C84 118.0(4) . . ?
C33 C59 C99 122.1(4) . . ?
C84 C59 C99 119.8(4) . . ?
O11 C60 Cd9 56.4(2) . . ?
O11 C60 Cd11 67.4(9) . . ?
O11 C60 O19 122.2(4) . . ?
O11 C60 C35 118.1(4) . . ?
O19 C60 Cd9 66.0(2) . . ?
O19 C60 Cd11 54.8(9) . . ?
O19 C60 C35 119.7(4) . . ?
C35 C60 Cd9 172.7(3) . . ?
C35 C60 Cd11 174.2(8) . . ?
C29 C61 H61 119.6 . . ?
C49 C61 C29 120.9(4) . . ?
C49 C61 H61 119.6 . . ?
C38 C62 H62 119.2 . . ?
C75 C62 C38 121.7(4) . . ?
C75 C62 H62 119.2 . . ?
O4 C63 Cd4 62.9(2) . . ?
O4 C63 O23 121.9(4) . . ?
O4 C63 C51 120.9(4) . . ?
O23 C63 Cd4 59.0(2) . . ?
O23 C63 C51 117.1(4) . . ?
C51 C63 Cd4 175.9(3) . . ?
O12 C64 Cd1 61.5(2) . . ?
O12 C64 C34 118.2(4) . . ?
O25 C64 Cd1 59.3(2) . . ?
O25 C64 O12 120.8(4) . . ?
O25 C64 C34 120.9(4) . . ?
C34 C64 Cd1 179.4(3) . . ?
O13 C65 Cd2 63.3(2) . . ?
O13 C65 O21 123.1(4) . . ?
O13 C65 C45 120.2(4) . . ?
O21 C65 Cd2 59.8(2) . . ?
O21 C65 C45 116.7(4) . . ?
C45 C65 Cd2 176.5(3) . . ?
C51 C66 H66 119.6 . . ?
C86 C66 C51 120.9(4) . . ?
C86 C66 H66 119.6 . . ?
C32 C67 H67 119.7 . . ?
C46 C67 C32 120.5(4) . . ?
C46 C67 H67 119.7 . . ?
C38 C68 C43 124.3(4) . . ?
C74 C68 C38 117.4(4) . . ?
C74 C68 C43 118.4(4) . . ?
C41 C69 C54 121.3(4) . . ?
C41 C69 H69 119.4 . . ?
C54 C69 H69 119.4 . . ?
O8 C70 Cd6 60.7(3) . . ?
O8 C70 O28 122.2(4) . . ?
O8 C70 C38 120.0(4) . . ?
O28 C70 Cd6 61.6(2) . . ?
O28 C70 C38 117.8(4) . . ?
C38 C70 Cd6 178.2(4) . . ?
O7 C71 Cd3 59.8(2) . 1_556 ?
O7 C71 C48 118.7(4) . . ?
O26 C71 Cd3 61.0(2) . 1_556 ?
O26 C71 O7 120.8(4) . . ?
O26 C71 C48 120.5(4) . . ?
C48 C71 Cd3 178.5(3) . 1_556 ?
O15 C72 Cd8A 59.0(7) . . ?
O15 C72 O17 122.3(4) . . ?
O15 C72 C12 120.2(4) . . ?
O17 C72 Cd8A 63.3(7) . . ?
O17 C72 C12 117.5(4) . . ?
C12 C72 Cd8A 178.3(7) . . ?
C45 C73 H73 119.2 . . ?
C88 C73 C45 121.6(5) . . ?
C88 C73 H73 119.2 . . ?
C68 C74 H74 119.1 . . ?
C77 C74 C68 121.9(4) . . ?
C77 C74 H74 119.1 . . ?
C62 C75 C103 122.1(4) . . ?
C77 C75 C62 117.8(4) . . ?
C77 C75 C103 120.1(4) . . ?
N1 C76 C89 118.4(4) . . ?
N1 C76 C105 110.8(5) . . ?
C105 C76 C89 130.8(5) . . ?
C74 C77 C75 120.9(4) . . ?
C74 C77 H77 119.6 . . ?
C75 C77 H77 119.6 . . ?
N10 C78 C85 116.6(4) . . ?
N10 C78 C96 122.0(5) . . ?
C96 C78 C85 121.4(5) . . ?
Cd9 C79 Cd11 11.2(8) 2_565 2_565 ?
O9 C79 Cd9 56.5(2) . 2_565 ?
O9 C79 Cd11 57.6(3) . 2_565 ?
O9 C79 O18 121.9(4) . . ?
O9 C79 C4 119.0(4) . . ?
O18 C79 Cd9 66.8(2) . 2_565 ?
O18 C79 Cd11 64.4(3) . 2_565 ?
O18 C79 C4 119.0(4) . . ?
C4 C79 Cd9 164.0(3) . 2_565 ?
C4 C79 Cd11 174.7(8) . 2_565 ?
O14 C80 Cd8 60.3(2) . 2_566 ?
O14 C80 Cd8A 61.1(3) . 2_566 ?
O14 C80 O27 121.9(4) . . ?
O14 C80 C21 119.9(4) . . ?
O27 C80 Cd8 61.8(2) . 2_566 ?
O27 C80 Cd8A 62.9(4) . 2_566 ?
O27 C80 C21 118.1(4) . . ?
C21 C80 Cd8 173.6(3) . 2_566 ?
C21 C80 Cd8A 163.7(8) . 2_566 ?
N3 C81 C94 118.3(4) . . ?
N3 C81 C104 110.4(5) . . ?
C104 C81 C94 131.1(5) . . ?
N4 C82 C108 117.9(4) . . ?
N4 C82 C120 110.7(5) . . ?
C120 C82 C108 131.4(5) . . ?
C57 C83 H83 119.1 . . ?
C84 C83 C57 121.9(4) . . ?
C84 C83 H83 119.1 . . ?
C59 C84 H84 119.6 . . ?
C83 C84 C59 120.7(4) . . ?
C83 C84 H84 119.6 . . ?
N5 C85 C78 118.7(4) . . ?
N5 C85 C107 110.8(4) . . ?
C107 C85 C78 130.5(4) . . ?
C66 C86 C90 118.6(4) . . ?
C66 C86 C122 120.3(5) . . ?
C90 C86 C122 121.1(5) . . ?
N2 C87 C101 118.3(5) . . ?
N2 C87 C123 110.1(5) . . ?
C123 C87 C101 131.6(5) . . ?
C73 C88 C93 118.1(4) . . ?
C73 C88 C135 120.6(5) . . ?
C93 C88 C135 121.3(5) . . ?
N20 C89 C76 115.6(4) . . ?
N20 C89 C118 122.0(5) . . ?
C118 C89 C76 122.5(5) . . ?
C86 C90 H90 119.8 . . ?
C91 C90 C86 120.4(5) . . ?
C91 C90 H90 119.8 . . ?
C47 C91 H91 119.0 . . ?
C90 C91 C47 122.0(5) . . ?
C90 C91 H91 119.0 . . ?
C44 C92 H92 118.9 . . ?
C93 C92 C44 122.1(5) . . ?
C93 C92 H92 118.9 . . ?
C88 C93 H93 119.7 . . ?
C92 C93 C88 120.6(4) . . ?
C92 C93 H93 119.7 . . ?
N15 C94 C81 115.9(4) . . ?
N15 C94 C127 122.2(5) . . ?
C127 C94 C81 121.8(5) . . ?
N8 C95 C97 118.3(4) . . ?
N8 C95 C113 110.7(5) . . ?
C113 C95 C97 130.9(5) . . ?
C78 C96 H96 120.7 . . ?
C114 C96 C78 118.6(6) . . ?
C114 C96 H96 120.7 . . ?
N9 C97 C95 116.7(4) . . ?
N9 C97 C106 121.1(5) . . ?
C106 C97 C95 122.2(5) . . ?
O24 C98 C32 115.8(4) . . ?
O40 C98 O24 124.4(4) . . ?
O40 C98 C32 119.8(4) . . ?
O31 C99 C59 116.9(4) . . ?
O38 C99 O31 126.1(5) . . ?
O38 C99 C59 117.0(4) . . ?
N23 C100 C102 115.7(5) . . ?
N23 C100 C128 121.7(6) . . ?
C128 C100 C102 122.5(6) . . ?
N24 C101 C87 116.3(5) . . ?
N24 C101 C136 120.7(6) . . ?
C136 C101 C87 123.0(6) . . ?
N18 C102 C100 118.7(5) . . ?
N18 C102 C139 109.0(6) . . ?
C139 C102 C100 132.2(5) . . ?
O35 C103 O37 124.4(5) . . ?
O35 C103 C75 119.1(5) . . ?
O37 C103 C75 116.5(5) . . ?
C81 C104 H104 127.6 . . ?
C117 C104 C81 104.7(5) . . ?
C117 C104 H104 127.6 . . ?
C76 C105 H105 128.1 . . ?
C111 C105 C76 103.8(5) . . ?
C111 C105 H105 128.1 . . ?
C97 C106 H106 120.3 . . ?
C140 C106 C97 119.5(7) . . ?
C140 C106 H106 120.3 . . ?
C85 C107 H107 127.5 . . ?
C116 C107 C85 105.0(5) . . ?
C116 C107 H107 127.5 . . ?
N22 C108 C82 116.1(5) . . ?
N22 C108 C134 122.1(6) . . ?
C134 C108 C82 121.8(5) . . ?
N17 C109 C115 118.0(5) . . ?
N17 C109 C143 110.2(5) . . ?
C143 C109 C115 131.8(5) . . ?
N12 C110 H110 126.0 . . ?
N12 C110 C120 108.0(5) . . ?
C120 C110 H110 126.0 . . ?
N11 C111 C105 108.2(5) . . ?
N11 C111 H111 125.9 . . ?
C105 C111 H111 125.9 . . ?
O29 C112 C22 116.7(5) . . ?
O45 C112 O29 123.7(5) . . ?
O45 C112 C22 119.6(5) . . ?
C95 C113 H113 127.4 . . ?
C129 C113 C95 105.3(5) . . ?
C129 C113 H113 127.4 . . ?
C96 C114 H114 120.0 . . ?
C124 C114 C96 120.1(6) . . ?
C124 C114 H114 120.0 . . ?
N19 C115 C109 116.9(5) . . ?
N19 C115 C132 120.8(7) . . ?
C132 C115 C109 122.3(7) . . ?
N7 C116 C107 107.6(5) . . ?
N7 C116 H116 126.2 . . ?
C107 C116 H116 126.2 . . ?
N14 C117 C104 107.3(5) . . ?
N14 C117 H117 126.3 . . ?
C104 C117 H117 126.3 . . ?
C89 C118 H118 120.5 . . ?
C141 C118 C89 118.9(6) . . ?
C141 C118 H118 120.5 . . ?
N9 C119 H119 118.5 . . ?
N9 C119 C130 123.1(7) . . ?
C130 C119 H119 118.5 . . ?
C82 C120 H120 127.8 . . ?
C110 C120 C82 104.5(5) . . ?
C110 C120 H120 127.8 . . ?
N10 C121 H121 119.0 . . ?
N10 C121 C124 121.9(6) . . ?
C124 C121 H121 119.0 . . ?
O39 C122 C86 116.6(5) . . ?
O43 C122 O39 124.9(5) . . ?
O43 C122 C86 118.4(6) . . ?
C87 C123 H123 127.6 . . ?
C125 C123 C87 104.9(5) . . ?
C125 C123 H123 127.6 . . ?
C114 C124 C121 119.0(6) . . ?
C114 C124 H124 120.5 . . ?
C121 C124 H124 120.5 . . ?
N13 C125 C123 107.5(5) . . ?
N13 C125 H125 126.2 . . ?
C123 C125 H125 126.2 . . ?
N15 C126 H126 118.6 . . ?
N15 C126 C137 122.7(6) . . ?
C137 C126 H126 118.6 . . ?
C94 C127 H127 121.2 . . ?
C138 C127 C94 117.7(6) . . ?
C138 C127 H127 121.2 . . ?
C100 C128 H128 120.8 . . ?
C133 C128 C100 118.3(7) . . ?
C133 C128 H128 120.8 . . ?
N6 C129 C113 107.3(5) . . ?
N6 C129 H129 126.4 . . ?
C113 C129 H129 126.4 . . ?
C119 C130 H130 120.8 . . ?
C140 C130 C119 118.3(6) . . ?
C140 C130 H130 120.8 . . ?
N23 C131 H131 118.6 . . ?
N23 C131 C142 122.8(7) . . ?
C142 C131 H131 118.6 . . ?
C115 C132 H132 120.5 . . ?
C115 C132 C145 119.0(8) . . ?
C145 C132 H132 120.5 . . ?
C128 C133 H133 120.0 . . ?
C142 C133 C128 119.9(7) . . ?
C142 C133 H133 120.0 . . ?
C108 C134 H134 121.2 . . ?
C147 C134 C108 117.6(7) . . ?
C147 C134 H134 121.2 . . ?
O33 C135 O49 123.8(5) . . ?
O33 C135 C88 118.9(6) . . ?
O49 C135 C88 117.1(6) . . ?
C101 C136 H136 120.4 . . ?
C157 C136 C101 119.1(7) . . ?
C157 C136 H136 120.4 . . ?
C126 C137 H137 120.8 . . ?
C138 C137 C126 118.3(6) . . ?
C138 C137 H137 120.8 . . ?
C127 C138 H138 119.9 . . ?
C137 C138 C127 120.2(6) . . ?
C137 C138 H138 119.9 . . ?
C102 C139 H139 127.1 . . ?
C146 C139 C102 105.7(6) . . ?
C146 C139 H139 127.1 . . ?
C106 C140 H140 120.1 . . ?
C130 C140 C106 119.7(6) . . ?
C130 C140 H140 120.1 . . ?
C118 C141 H141 120.5 . . ?
C151 C141 C118 118.9(6) . . ?
C151 C141 H141 120.5 . . ?
C131 C142 H142 120.6 . . ?
C133 C142 C131 118.8(8) . . ?
C133 C142 H142 120.6 . . ?
C109 C143 H143 127.3 . . ?
C144 C143 C109 105.5(6) . . ?
C144 C143 H143 127.3 . . ?
N16 C144 C143 106.2(7) . . ?
N16 C144 H144 126.9 . . ?
C143 C144 H144 126.9 . . ?
C132 C145 H145 120.5 . . ?
C149 C145 C132 119.0(7) . . ?
C149 C145 H145 120.5 . . ?
N21 C146 C139 107.1(7) . . ?
N21 C146 H146 126.5 . . ?
C139 C146 H146 126.5 . . ?
C134 C147 H147 119.9 . . ?
C155 C147 C134 120.3(7) . . ?
C155 C147 H147 119.9 . . ?
O34 C148 N25 122.5(8) . . ?
O34 C148 C159 120.2(8) . . ?
N25 C148 C159 116.7(8) . . ?
C145 C149 H149 120.0 . . ?
C145 C149 C150 120.1(9) . . ?
C150 C149 H149 120.0 . . ?
N19 C150 C149 122.2(9) . . ?
N19 C150 H150 118.9 . . ?
C149 C150 H150 118.9 . . ?
C141 C151 H151 120.1 . . ?
C141 C151 C152 119.8(6) . . ?
C152 C151 H151 120.1 . . ?
N20 C152 C151 122.1(7) . . ?
N20 C152 H152 119.0 . . ?
C151 C152 H152 119.0 . . ?
N22 C153 H153 118.9 . . ?
N22 C153 C155 122.1(8) . . ?
C155 C153 H153 118.9 . . ?
N25 C154 H15A 109.5 . . ?
N25 C154 H15B 109.5 . . ?
N25 C154 H15C 109.5 . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C147 C155 C153 119.0(7) . . ?
C147 C155 H155 120.5 . . ?
C153 C155 H155 120.5 . . ?
N25 C156 H15D 109.5 . . ?
N25 C156 H15E 109.5 . . ?
N25 C156 H15F 109.5 . . ?
H15D C156 H15E 109.5 . . ?
H15D C156 H15F 109.5 . . ?
H15E C156 H15F 109.5 . . ?
C136 C157 H157 120.3 . . ?
C160 C157 C136 119.5(7) . . ?
C160 C157 H157 120.3 . . ?
N24 C158 H158 118.7 . . ?
N24 C158 C160 122.6(8) . . ?
C160 C158 H158 118.7 . . ?
C148 C159 H15G 109.5 . . ?
C148 C159 H15H 109.5 . . ?
C148 C159 H15I 109.5 . . ?
H15G C159 H15H 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
C157 C160 C158 118.8(8) . . ?
C157 C160 H160 120.6 . . ?
C158 C160 H160 120.6 . . ?
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
Cd O33 2.221(4) . ?
Cd O39 2.202(4) . ?
Cd O40 2.458(5) . ?
Cd O51 2.313(7) . ?
Cd O52 2.227(8) . ?
Cd1 O12 2.402(3) . ?
Cd1 O24 2.199(3) . ?
Cd1 O25 2.355(3) . ?
Cd1 O36 2.286(5) . ?
Cd1 N8 2.319(4) . ?
Cd1 N9 2.380(4) . ?
Cd1 C64 2.733(4) . ?
Cd2 O6 2.215(3) . ?
Cd2 O13 2.437(3) . ?
Cd2 O21 2.361(3) . ?
Cd2 O28 2.466(4) 2_565 ?
Cd2 N3 2.287(4) . ?
Cd2 N15 2.337(4) . ?
Cd2 C65 2.728(4) . ?
Cd3 O7 2.364(3) 1_554 ?
Cd3 O26 2.389(3) 1_554 ?
Cd3 O29 2.207(3) . ?
Cd3 O42 2.330(5) . ?
Cd3 N5 2.332(4) . ?
Cd3 N10 2.392(4) . ?
Cd3 C71 2.731(4) 1_554 ?
Cd4 O3 2.202(3) . ?
Cd4 O4 2.443(3) . ?
Cd4 O16 2.333(3) . ?
Cd4 O23 2.357(4) . ?
Cd4 N2 2.295(4) . ?
Cd4 N24 2.297(5) . ?
Cd4 C63 2.744(4) . ?
Cd5 O1 2.418(3) . ?
Cd5 O5 2.229(3) . ?
Cd5 O16 2.406(4) . ?
Cd5 O23 2.437(3) . ?
Cd5 N1 2.289(4) . ?
Cd5 N20 2.333(5) . ?
Cd6 O2 2.212(3) . ?
Cd6 O8 2.395(4) . ?
Cd6 O21 2.462(3) 2_565 ?
Cd6 O28 2.415(4) . ?
Cd6 N4 2.273(4) . ?
Cd6 N22 2.358(5) . ?
Cd6 C70 2.744(5) . ?
Cd7 O31 2.272(3) . ?
Cd7 O32 2.294(4) . ?
Cd7 O34 2.142(8) . ?
Cd7 O35 2.303(4) 2_676 ?
Cd7 O44 2.267(5) . ?
Cd7 O46 2.316(6) . ?
Cd8 O14 2.370(4) 2_566 ?
Cd8 O15 2.591(4) . ?
Cd8 O17 2.288(4) . ?
Cd8 O27 2.404(4) 2_566 ?
Cd8 O41 2.416(5) . ?
Cd8 N17 2.328(5) . ?
Cd8 N19 2.384(5) . ?
Cd8 C80 2.726(5) 2_566 ?
Cd8A O14 2.308(8) 2_566 ?
Cd8A O15 2.338(16) . ?
Cd8A O17 2.432(15) . ?
Cd8A O27 2.348(10) 2_566 ?
Cd8A N17 2.10(2) . ?
Cd8A N19 2.67(2) . ?
Cd8A C72 2.722(8) . ?
Cd8A C80 2.637(8) 2_566 ?
Cd9 O9 2.284(4) 2_565 ?
Cd9 O11 2.271(3) . ?
Cd9 O18 2.508(4) 2_565 ?
Cd9 O19 2.480(4) . ?
Cd9 N18 2.247(5) . ?
Cd9 N23 2.405(5) . ?
Cd9 C60 2.710(5) . ?
Cd9 C79 2.721(5) 2_565 ?
Cd11 O9 2.331(7) 2_565 ?
Cd11 O11 2.45(2) . ?
Cd11 O18 2.479(7) 2_565 ?
Cd11 O19 2.180(16) . ?
Cd11 N18 2.56(3) . ?
Cd11 N23 2.163(17) . ?
Cd11 C60 2.646(8) . ?
Cd11 C79 2.749(7) 2_565 ?
Cd12 O43 2.180(5) . ?
Cd12 O47 2.13(3) . ?
Cd12 O49 2.241(6) . ?
Cd12 O51 2.350(9) . ?
Cd12 O53 2.244(10) . ?
CdA O33 2.319(5) . ?
CdA O39 2.428(5) . ?
CdA O43 2.473(6) . ?
CdA O51 2.363(8) . ?
CdA O53 1.972(11) . ?
O1 C52 1.249(6) . ?
O2 C55 1.265(6) . ?
O3 C20 1.282(6) . ?
O4 C63 1.243(6) . ?
O5 C31 1.281(6) . ?
O6 C39 1.269(6) . ?
O7 C71 1.256(6) . ?
O8 C70 1.239(6) . ?
O9 C79 1.247(6) . ?
O10 C39 1.223(6) . ?
O11 C60 1.249(6) . ?
O12 C64 1.256(6) . ?
O13 C65 1.234(6) . ?
O14 C80 1.240(6) . ?
O15 C72 1.246(6) . ?
O16 C52 1.259(5) . ?
O17 C72 1.263(6) . ?
O18 C79 1.264(6) . ?
O19 C60 1.253(6) . ?
O20 C20 1.223(6) . ?
O21 C65 1.261(6) . ?
O22 C31 1.219(6) . ?
O23 C63 1.257(5) . ?
O24 C98 1.258(6) . ?
O25 C64 1.242(6) . ?
O26 C71 1.245(6) . ?
O27 C80 1.265(6) . ?
O28 C70 1.256(6) . ?
O29 C112 1.254(7) . ?
O30 C55 1.225(7) . ?
O31 C99 1.246(6) . ?
O32 H32A 0.8500 . ?
O32 H32B 0.8500 . ?
O33 C135 1.253(7) . ?
O34 C148 1.327(9) . ?
O35 C103 1.241(6) . ?
O36 H36A 0.8497 . ?
O36 H36B 0.8916 . ?
O37 C103 1.258(7) . ?
O38 C99 1.242(7) . ?
O39 C122 1.271(8) . ?
O40 C98 1.247(6) . ?
O41 H41A 0.8500 . ?
O41 H41B 0.8503 . ?
O42 H42A 0.8501 . ?
O42 H42B 0.8501 . ?
O43 C122 1.259(8) . ?
O44 H44A 0.8499 . ?
O44 H44B 0.8502 . ?
O45 C112 1.240(7) . ?
O46 H46A 0.8500 . ?
O46 H46B 0.8499 . ?
O47 H47A 0.8500 . ?
O47 H47B 0.8499 . ?
O49 C135 1.257(9) . ?
O51 H51A 0.8501 . ?
O51 H51B 0.8498 . ?
O52 H52A 0.8498 . ?
O52 H52B 0.8500 . ?
O53 H53A 0.8504 . ?
O53 H53B 0.8521 . ?
N1 N11 1.340(6) . ?
N1 C76 1.327(6) . ?
N2 N13 1.341(6) . ?
N2 C87 1.324(7) . ?
N3 N14 1.345(5) . ?
N3 C81 1.327(6) . ?
N4 N12 1.349(6) . ?
N4 C82 1.327(6) . ?
N5 N7 1.349(6) . ?
N5 C85 1.328(6) . ?
N6 H6 0.8600 . ?
N6 N8 1.352(6) . ?
N6 C129 1.339(8) . ?
N7 H7 0.8600 . ?
N7 C116 1.334(8) . ?
N8 C95 1.334(6) . ?
N9 C97 1.345(7) . ?
N9 C119 1.325(7) . ?
N10 C78 1.337(6) . ?
N10 C121 1.341(7) . ?
N11 H11 0.8600 . ?
N11 C111 1.335(7) . ?
N12 H12 0.8600 . ?
N12 C110 1.335(7) . ?
N13 H13A 0.8600 . ?
N13 C125 1.332(7) . ?
N14 H14A 0.8600 . ?
N14 C117 1.333(7) . ?
N15 C94 1.346(7) . ?
N15 C126 1.338(7) . ?
N16 H16 0.8600 . ?
N16 N17 1.322(7) . ?
N16 C144 1.340(8) . ?
N17 C109 1.328(7) . ?
N18 N21 1.330(8) . ?
N18 C102 1.330(7) . ?
N19 C115 1.346(8) . ?
N19 C150 1.335(9) . ?
N20 C89 1.352(7) . ?
N20 C152 1.335(8) . ?
N21 H21 0.8600 . ?
N21 C146 1.339(8) . ?
N22 C108 1.343(8) . ?
N22 C153 1.328(8) . ?
N23 C100 1.360(7) . ?
N23 C131 1.326(9) . ?
N24 C101 1.349(8) . ?
N24 C158 1.339(9) . ?
N25 C148 1.350(10) . ?
N25 C154 1.461(11) . ?
N25 C156 1.453(9) . ?
C1 H1 0.9300 . ?
C1 C11 1.397(5) . ?
C1 C42 1.397(6) . ?
C2 H2 0.9300 . ?
C2 C9 1.402(6) . ?
C2 C16 1.400(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(6) . ?
C3 C27 1.384(5) . ?
C4 C23 1.392(6) . ?
C4 C79 1.495(5) . ?
C5 H5 0.9300 . ?
C5 C15 1.399(6) . ?
C5 C43 1.401(6) . ?
C6 C9 1.491(5) . ?
C6 C30 1.405(5) . ?
C6 C40 1.400(6) . ?
C7 C8 1.497(5) . ?
C7 C10 1.399(5) . ?
C7 C25 1.391(6) . ?
C8 C17 1.395(6) . ?
C8 C27 1.403(5) . ?
C9 C36 1.394(6) . ?
C10 H10 0.9300 . ?
C10 C18 1.400(5) . ?
C11 C13 1.388(6) . ?
C11 C29 1.493(5) . ?
C12 C14 1.387(6) . ?
C12 C25 1.389(6) . ?
C12 C72 1.503(6) . ?
C13 H13 0.9300 . ?
C13 C48 1.387(6) . ?
C14 H14 0.9300 . ?
C14 C18 1.397(6) . ?
C15 C19 1.386(6) . ?
C15 C54 1.503(5) . ?
C16 C28 1.395(6) . ?
C16 C47 1.493(6) . ?
C17 H17 0.9300 . ?
C17 C23 1.388(5) . ?
C18 C44 1.490(5) . ?
C19 H19 0.9300 . ?
C19 C34 1.391(6) . ?
C20 C30 1.504(6) . ?
C21 C26 1.390(6) . ?
C21 C53 1.395(6) . ?
C21 C80 1.510(6) . ?
C22 C41 1.389(7) . ?
C22 C56 1.386(7) . ?
C22 C112 1.505(6) . ?
C23 H23 0.9300 . ?
C24 C33 1.395(6) . ?
C24 C52 1.498(6) . ?
C24 C57 1.406(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C30 1.388(6) . ?
C27 C39 1.512(6) . ?
C28 H28 0.9300 . ?
C28 C35 1.390(6) . ?
C29 C46 1.400(6) . ?
C29 C61 1.401(6) . ?
C31 C46 1.511(6) . ?
C32 C49 1.386(6) . ?
C32 C67 1.391(6) . ?
C32 C98 1.510(6) . ?
C33 H33 0.9300 . ?
C33 C59 1.386(6) . ?
C34 C37 1.393(6) . ?
C34 C64 1.499(6) . ?
C35 C36 1.386(6) . ?
C35 C60 1.497(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C43 1.402(6) . ?
C38 C62 1.396(6) . ?
C38 C68 1.404(6) . ?
C38 C70 1.501(6) . ?
C40 H40 0.9300 . ?
C40 C53 1.384(6) . ?
C41 H41 0.9300 . ?
C41 C69 1.389(6) . ?
C42 C50 1.395(6) . ?
C42 C57 1.486(5) . ?
C43 C68 1.486(6) . ?
C44 C45 1.402(6) . ?
C44 C92 1.405(6) . ?
C45 C65 1.499(6) . ?
C45 C73 1.393(6) . ?
C46 C67 1.386(6) . ?
C47 C51 1.408(6) . ?
C47 C91 1.403(6) . ?
C48 C50 1.393(6) . ?
C48 C71 1.495(6) . ?
C49 H49 0.9300 . ?
C49 C61 1.384(6) . ?
C50 H50 0.9300 . ?
C51 C63 1.497(6) . ?
C51 C66 1.393(6) . ?
C53 H53 0.9300 . ?
C54 C58 1.402(6) . ?
C54 C69 1.398(6) . ?
C55 C58 1.506(7) . ?
C56 H56 0.9300 . ?
C56 C58 1.387(6) . ?
C57 C83 1.394(6) . ?
C59 C84 1.398(6) . ?
C59 C99 1.507(6) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C62 C75 1.393(7) . ?
C66 H66 0.9300 . ?
C66 C86 1.392(7) . ?
C67 H67 0.9300 . ?
C68 C74 1.399(6) . ?
C69 H69 0.9300 . ?
C73 H73 0.9300 . ?
C73 C88 1.382(8) . ?
C74 H74 0.9300 . ?
C74 C77 1.381(6) . ?
C75 C77 1.390(7) . ?
C75 C103 1.503(6) . ?
C76 C89 1.460(7) . ?
C76 C105 1.411(7) . ?
C77 H77 0.9300 . ?
C78 C85 1.468(7) . ?
C78 C96 1.396(7) . ?
C81 C94 1.465(7) . ?
C81 C104 1.396(7) . ?
C82 C108 1.460(7) . ?
C82 C120 1.397(8) . ?
C83 H83 0.9300 . ?
C83 C84 1.377(6) . ?
C84 H84 0.9300 . ?
C85 C107 1.395(8) . ?
C86 C90 1.399(8) . ?
C86 C122 1.512(7) . ?
C87 C101 1.454(8) . ?
C87 C123 1.411(8) . ?
C88 C93 1.403(8) . ?
C88 C135 1.504(6) . ?
C89 C118 1.386(7) . ?
C90 H90 0.9300 . ?
C90 C91 1.376(7) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C92 C93 1.365(7) . ?
C93 H93 0.9300 . ?
C94 C127 1.399(7) . ?
C95 C97 1.469(7) . ?
C95 C113 1.397(8) . ?
C96 H96 0.9300 . ?
C96 C114 1.364(9) . ?
C97 C106 1.390(7) . ?
C100 C102 1.458(9) . ?
C100 C128 1.391(8) . ?
C101 C136 1.394(8) . ?
C102 C139 1.400(9) . ?
C104 H104 0.9300 . ?
C104 C117 1.381(9) . ?
C105 H105 0.9300 . ?
C105 C111 1.369(8) . ?
C106 H106 0.9300 . ?
C106 C140 1.360(10) . ?
C107 H107 0.9300 . ?
C107 C116 1.359(8) . ?
C108 C134 1.402(8) . ?
C109 C115 1.470(9) . ?
C109 C143 1.396(10) . ?
C110 H110 0.9300 . ?
C110 C120 1.372(8) . ?
C111 H111 0.9300 . ?
C113 H113 0.9300 . ?
C113 C129 1.361(9) . ?
C114 H114 0.9300 . ?
C114 C124 1.357(11) . ?
C115 C132 1.383(8) . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C118 H118 0.9300 . ?
C118 C141 1.383(9) . ?
C119 H119 0.9300 . ?
C119 C130 1.386(9) . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C121 C124 1.392(9) . ?
C123 H123 0.9300 . ?
C123 C125 1.360(10) . ?
C124 H124 0.9300 . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C126 C137 1.383(9) . ?
C127 H127 0.9300 . ?
C127 C138 1.386(10) . ?
C128 H128 0.9300 . ?
C128 C133 1.379(11) . ?
C129 H129 0.9300 . ?
C130 H130 0.9300 . ?
C130 C140 1.360(12) . ?
C131 H131 0.9300 . ?
C131 C142 1.382(10) . ?
C132 H132 0.9300 . ?
C132 C145 1.384(12) . ?
C133 H133 0.9300 . ?
C133 C142 1.366(11) . ?
C134 H134 0.9300 . ?
C134 C147 1.382(10) . ?
C136 H136 0.9300 . ?
C136 C157 1.386(12) . ?
C137 H137 0.9300 . ?
C137 C138 1.382(11) . ?
C138 H138 0.9300 . ?
C139 H139 0.9300 . ?
C139 C146 1.362(10) . ?
C140 H140 0.9300 . ?
C141 H141 0.9300 . ?
C141 C151 1.362(11) . ?
C142 H142 0.9300 . ?
C143 H143 0.9300 . ?
C143 C144 1.357(10) . ?
C144 H144 0.9300 . ?
C145 H145 0.9300 . ?
C145 C149 1.349(14) . ?
C146 H146 0.9300 . ?
C147 H147 0.9300 . ?
C147 C155 1.360(13) . ?
C148 C159 1.538(13) . ?
C149 H149 0.9300 . ?
C149 C150 1.356(12) . ?
C150 H150 0.9300 . ?
C151 H151 0.9300 . ?
C151 C152 1.386(10) . ?
C152 H152 0.9300 . ?
C153 H153 0.9300 . ?
C153 C155 1.390(11) . ?
C154 H15A 0.9600 . ?
C154 H15B 0.9600 . ?
C154 H15C 0.9600 . ?
C155 H155 0.9300 . ?
C156 H15D 0.9600 . ?
C156 H15E 0.9600 . ?
C156 H15F 0.9600 . ?
C157 H157 0.9300 . ?
C157 C160 1.371(13) . ?
C158 H158 0.9300 . ?
C158 C160 1.377(12) . ?
C159 H15G 0.9600 . ?
C159 H15H 0.9600 . ?
C159 H15I 0.9600 . ?
C160 H160 0.9300 . ?
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
Cd O33 C135 O49 5.4(12) . . . . ?
Cd O33 C135 C88 -179.1(4) . . . . ?
Cd O39 C122 O43 2.1(9) . . . . ?
Cd O39 C122 C86 -176.7(4) . . . . ?
Cd O40 C98 O24 119.5(6) . . . . ?
Cd O40 C98 C32 -61.2(9) . . . . ?
Cd1 O12 C64 O25 -0.6(5) . . . . ?
Cd1 O12 C64 C34 179.4(4) . . . . ?
Cd1 O24 C98 O40 14.0(7) . . . . ?
Cd1 O24 C98 C32 -165.4(3) . . . . ?
Cd1 O25 C64 O12 0.7(5) . . . . ?
Cd1 O25 C64 C34 -179.4(4) . . . . ?
Cd1 N8 C95 C97 -11.8(6) . . . . ?
Cd1 N8 C95 C113 169.4(4) . . . . ?
Cd1 N9 C97 C95 1.8(6) . . . . ?
Cd1 N9 C97 C106 -179.6(5) . . . . ?
Cd1 N9 C119 C130 -178.7(5) . . . . ?
Cd2 O6 C39 O10 19.4(6) . . . . ?
Cd2 O6 C39 C27 -163.2(3) . . . . ?
Cd2 O13 C65 O21 1.7(5) . . . . ?
Cd2 O13 C65 C45 179.9(4) . . . . ?
Cd2 O21 C65 O13 -1.8(5) . . . . ?
Cd2 O21 C65 C45 179.9(3) . . . . ?
Cd2 O28 C70 Cd6 -162.5(10) 2_565 . . . ?
Cd2 O28 C70 O8 -166.4(7) 2_565 . . . ?
Cd2 O28 C70 C38 15.6(12) 2_565 . . . ?
Cd2 N3 N14 C117 -177.4(4) . . . . ?
Cd2 N3 C81 C94 1.6(6) . . . . ?
Cd2 N3 C81 C104 178.4(4) . . . . ?
Cd2 N15 C94 C81 -6.0(6) . . . . ?
Cd2 N15 C94 C127 176.6(5) . . . . ?
Cd2 N15 C126 C137 -176.7(6) . . . . ?
Cd3 O7 C71 O26 1.1(5) 1_556 . . . ?
Cd3 O7 C71 C48 179.8(4) 1_556 . . . ?
Cd3 O26 C71 O7 -1.1(5) 1_556 . . . ?
Cd3 O26 C71 C48 -179.8(4) 1_556 . . . ?
Cd3 O29 C112 O45 4.8(8) . . . . ?
Cd3 O29 C112 C22 -175.2(3) . . . . ?
Cd3 N5 N7 C116 -170.7(4) . . . . ?
Cd3 N5 C85 C78 -8.1(6) . . . . ?
Cd3 N5 C85 C107 173.4(4) . . . . ?
Cd3 N10 C78 C85 5.7(5) . . . . ?
Cd3 N10 C78 C96 -175.4(4) . . . . ?
Cd3 N10 C121 C124 176.0(5) . . . . ?
Cd4 O3 C20 O20 -18.7(6) . . . . ?
Cd4 O3 C20 C30 162.4(3) . . . . ?
Cd4 O4 C63 O23 -1.3(4) . . . . ?
Cd4 O4 C63 C51 -178.5(3) . . . . ?
Cd4 O16 C52 O1 -149.9(5) . . . . ?
Cd4 O16 C52 C24 32.6(8) . . . . ?
Cd4 O23 C63 O4 1.4(5) . . . . ?
Cd4 O23 C63 C51 178.7(3) . . . . ?
Cd4 N2 N13 C125 176.1(4) . . . . ?
Cd4 N2 C87 C101 0.4(6) . . . . ?
Cd4 N2 C87 C123 -177.2(4) . . . . ?
Cd4 N24 C101 C87 -2.9(7) . . . . ?
Cd4 N24 C101 C136 175.1(5) . . . . ?
Cd4 N24 C158 C160 -174.5(8) . . . . ?
Cd5 O1 C52 O16 8.4(4) . . . . ?
Cd5 O1 C52 C24 -174.2(3) . . . . ?
Cd5 O5 C31 O22 10.8(6) . . . . ?
Cd5 O5 C31 C46 -168.4(3) . . . . ?
Cd5 O16 C52 O1 -8.4(4) . . . . ?
Cd5 O16 C52 C24 174.1(3) . . . . ?
Cd5 O23 C63 Cd4 -165.9(9) . . . . ?
Cd5 O23 C63 O4 -164.6(6) . . . . ?
Cd5 O23 C63 C51 12.7(11) . . . . ?
Cd5 N1 N11 C111 177.9(4) . . . . ?
Cd5 N1 C76 C89 3.2(6) . . . . ?
Cd5 N1 C76 C105 -178.8(3) . . . . ?
Cd5 N20 C89 C76 -4.1(6) . . . . ?
Cd5 N20 C89 C118 176.3(4) . . . . ?
Cd5 N20 C152 C151 -177.7(7) . . . . ?
Cd6 O2 C55 O30 14.7(6) . . . . ?
Cd6 O2 C55 C58 -166.2(3) . . . . ?
Cd6 O8 C70 O28 3.9(5) . . . . ?
Cd6 O8 C70 C38 -178.1(4) . . . . ?
Cd6 O21 C65 Cd2 167.4(9) 2_565 . . . ?
Cd6 O21 C65 O13 165.6(6) 2_565 . . . ?
Cd6 O21 C65 C45 -12.7(10) 2_565 . . . ?
Cd6 O28 C70 O8 -3.9(5) . . . . ?
Cd6 O28 C70 C38 178.1(4) . . . . ?
Cd6 N4 N12 C110 179.9(4) . . . . ?
Cd6 N4 C82 C108 2.0(6) . . . . ?
Cd6 N4 C82 C120 179.8(4) . . . . ?
Cd6 N22 C108 C82 -5.1(7) . . . . ?
Cd6 N22 C108 C134 176.8(5) . . . . ?
Cd6 N22 C153 C155 -177.6(8) . . . . ?
Cd7 O31 C99 O38 0.0(9) . . . . ?
Cd7 O31 C99 C59 179.5(3) . . . . ?
Cd7 O34 C148 N25 -107.5(8) . . . . ?
Cd7 O34 C148 C159 63.3(12) . . . . ?
Cd7 O35 C103 O37 7.6(8) 2_676 . . . ?
Cd7 O35 C103 C75 -171.2(4) 2_676 . . . ?
Cd8 O14 C80 O27 -5.5(5) 2_566 . . . ?
Cd8 O14 C80 C21 172.6(4) 2_566 . . . ?
Cd8 O15 C72 O17 -3.8(5) . . . . ?
Cd8 O15 C72 C12 177.8(4) . . . . ?
Cd8 O17 C72 O15 4.4(5) . . . . ?
Cd8 O17 C72 C12 -177.2(3) . . . . ?
Cd8 O27 C80 O14 5.4(5) 2_566 . . . ?
Cd8 O27 C80 C21 -172.8(4) 2_566 . . . ?
Cd8 N17 C109 C115 5.4(6) . . . . ?
Cd8 N17 C109 C143 -173.2(5) . . . . ?
Cd8 N19 C115 C109 -2.2(6) . . . . ?
Cd8 N19 C115 C132 177.3(5) . . . . ?
Cd8 N19 C150 C149 -175.9(6) . . . . ?
Cd8A O14 C80 O27 -16.9(10) 2_566 . . . ?
Cd8A O14 C80 C21 161.3(9) 2_566 . . . ?
Cd8A O15 C72 O17 0.1(7) . . . . ?
Cd8A O15 C72 C12 -178.3(6) . . . . ?
Cd8A O17 C72 O15 -0.1(7) . . . . ?
Cd8A O17 C72 C12 178.3(6) . . . . ?
Cd8A O27 C80 O14 16.6(10) 2_566 . . . ?
Cd8A O27 C80 C21 -161.6(9) 2_566 . . . ?
Cd8A N17 C109 C115 11.7(9) . . . . ?
Cd8A N17 C109 C143 -166.9(7) . . . . ?
Cd8A N19 C115 C109 -5.1(6) . . . . ?
Cd8A N19 C115 C132 174.4(5) . . . . ?
Cd8A N19 C150 C149 -171.5(7) . . . . ?
Cd9 O9 C79 O18 14.3(5) 2_565 . . . ?
Cd9 O9 C79 C4 -162.1(3) 2_565 . . . ?
Cd9 O11 C60 O19 -4.9(5) . . . . ?
Cd9 O11 C60 C35 174.5(3) . . . . ?
Cd9 O18 C79 O9 -12.9(4) 2_565 . . . ?
Cd9 O18 C79 C4 163.4(4) 2_565 . . . ?
Cd9 O19 C60 O11 4.5(5) . . . . ?
Cd9 O19 C60 C35 -174.9(4) . . . . ?
Cd9 N18 N21 C146 -165.4(5) . . . . ?
Cd9 N18 C102 C100 -12.9(6) . . . . ?
Cd9 N18 C102 C139 166.8(4) . . . . ?
Cd9 N23 C100 C102 5.3(6) . . . . ?
Cd9 N23 C100 C128 -175.6(4) . . . . ?
Cd9 N23 C131 C142 173.9(5) . . . . ?
Cd11 O9 C79 O18 1.0(11) 2_565 . . . ?
Cd11 O9 C79 C4 -175.4(11) 2_565 . . . ?
Cd11 O11 C60 O19 -1.6(6) . . . . ?
Cd11 O11 C60 C35 177.7(5) . . . . ?
Cd11 O18 C79 O9 -0.9(11) 2_565 . . . ?
Cd11 O18 C79 C4 175.4(10) 2_565 . . . ?
Cd11 O19 C60 O11 1.8(6) . . . . ?
Cd11 O19 C60 C35 -177.5(5) . . . . ?
Cd11 N18 N21 C146 -172.5(7) . . . . ?
Cd11 N18 C102 C100 -5.6(7) . . . . ?
Cd11 N18 C102 C139 174.1(5) . . . . ?
Cd11 N23 C100 C102 -0.3(7) . . . . ?
Cd11 N23 C100 C128 178.8(6) . . . . ?
Cd11 N23 C131 C142 -179.9(6) . . . . ?
Cd12 O43 C122 O39 -8.3(10) . . . . ?
Cd12 O43 C122 C86 170.5(4) . . . . ?
Cd12 O49 C135 O33 8.5(11) . . . . ?
Cd12 O49 C135 C88 -167.1(5) . . . . ?
CdA O33 C135 O49 6.7(10) . . . . ?
CdA O33 C135 C88 -177.8(5) . . . . ?
CdA O39 C122 O43 -3.6(8) . . . . ?
CdA O39 C122 C86 177.6(5) . . . . ?
CdA O43 C122 O39 3.5(8) . . . . ?
CdA O43 C122 C86 -177.7(5) . . . . ?
O2 C55 C58 C54 115.1(5) . . . . ?
O2 C55 C58 C56 -66.4(6) . . . . ?
O3 C20 C30 C6 -124.2(4) . . . . ?
O3 C20 C30 C26 57.1(5) . . . . ?
O5 C31 C46 C29 115.3(5) . . . . ?
O5 C31 C46 C67 -65.3(5) . . . . ?
O20 C20 C30 C6 56.8(6) . . . . ?
O20 C20 C30 C26 -121.9(5) . . . . ?
O22 C31 C46 C29 -63.9(6) . . . . ?
O22 C31 C46 C67 115.5(5) . . . . ?
O30 C55 C58 C54 -65.8(7) . . . . ?
O30 C55 C58 C56 112.8(6) . . . . ?
N1 N11 C111 C105 1.0(7) . . . . ?
N1 C76 C89 N20 0.6(7) . . . . ?
N1 C76 C89 C118 -179.8(5) . . . . ?
N1 C76 C105 C111 0.6(6) . . . . ?
N2 N13 C125 C123 0.3(7) . . . . ?
N2 C87 C101 N24 1.7(8) . . . . ?
N2 C87 C101 C136 -176.3(6) . . . . ?
N2 C87 C123 C125 0.2(7) . . . . ?
N3 N14 C117 C104 -0.6(7) . . . . ?
N3 C81 C94 N15 3.0(8) . . . . ?
N3 C81 C94 C127 -179.6(6) . . . . ?
N3 C81 C104 C117 -0.5(7) . . . . ?
N4 N12 C110 C120 1.0(7) . . . . ?
N4 C82 C108 N22 2.2(8) . . . . ?
N4 C82 C108 C134 -179.7(6) . . . . ?
N4 C82 C120 C110 0.2(7) . . . . ?
N5 N7 C116 C107 -0.1(7) . . . . ?
N5 C85 C107 C116 -1.2(7) . . . . ?
N6 N8 C95 C97 179.3(4) . . . . ?
N6 N8 C95 C113 0.6(6) . . . . ?
N7 N5 C85 C78 179.6(4) . . . . ?
N7 N5 C85 C107 1.2(6) . . . . ?
N8 N6 C129 C113 -0.2(7) . . . . ?
N8 C95 C97 N9 6.6(7) . . . . ?
N8 C95 C97 C106 -172.0(5) . . . . ?
N8 C95 C113 C129 -0.7(7) . . . . ?
N9 C97 C106 C140 -2.4(10) . . . . ?
N9 C119 C130 C140 -0.8(11) . . . . ?
N10 C78 C85 N5 1.4(7) . . . . ?
N10 C78 C85 C107 179.6(6) . . . . ?
N10 C78 C96 C114 -1.5(9) . . . . ?
N10 C121 C124 C114 -0.3(11) . . . . ?
N11 N1 C76 C89 -177.9(4) . . . . ?
N11 N1 C76 C105 0.0(6) . . . . ?
N12 N4 C82 C108 -177.4(5) . . . . ?
N12 N4 C82 C120 0.4(6) . . . . ?
N12 C110 C120 C82 -0.7(7) . . . . ?
N13 N2 C87 C101 177.5(5) . . . . ?
N13 N2 C87 C123 0.0(6) . . . . ?
N14 N3 C81 C94 -176.6(5) . . . . ?
N14 N3 C81 C104 0.2(6) . . . . ?
N15 C94 C127 C138 0.4(10) . . . . ?
N15 C126 C137 C138 0.0(12) . . . . ?
N16 N17 C109 C115 179.4(5) . . . . ?
N16 N17 C109 C143 0.8(7) . . . . ?
N17 N16 C144 C143 -0.4(9) . . . . ?
N17 C109 C115 N19 -2.1(8) . . . . ?
N17 C109 C115 C132 178.4(6) . . . . ?
N17 C109 C143 C144 -1.0(9) . . . . ?
N18 N21 C146 C139 0.8(8) . . . . ?
N18 C102 C139 C146 1.6(8) . . . . ?
N19 C115 C132 C145 -1.7(10) . . . . ?
N20 C89 C118 C141 1.4(10) . . . . ?
N21 N18 C102 C100 179.1(5) . . . . ?
N21 N18 C102 C139 -1.1(7) . . . . ?
N22 C108 C134 C147 -0.2(11) . . . . ?
N22 C153 C155 C147 2.3(16) . . . . ?
N23 C100 C102 N18 4.4(7) . . . . ?
N23 C100 C102 C139 -175.2(6) . . . . ?
N23 C100 C128 C133 0.4(9) . . . . ?
N23 C131 C142 C133 1.5(11) . . . . ?
N24 C101 C136 C157 -1.3(11) . . . . ?
N24 C158 C160 C157 0.9(17) . . . . ?
C1 C11 C13 C48 0.6(7) . . . . ?
C1 C11 C29 C46 -55.0(6) . . . . ?
C1 C11 C29 C61 124.2(5) . . . . ?
C1 C42 C50 C48 -0.9(7) . . . . ?
C1 C42 C57 C24 42.5(7) . . . . ?
C1 C42 C57 C83 -134.5(5) . . . . ?
C2 C9 C36 C35 1.2(6) . . . . ?
C2 C16 C28 C35 2.7(6) . . . . ?
C2 C16 C47 C51 -38.8(6) . . . . ?
C2 C16 C47 C91 141.3(5) . . . . ?
C3 C4 C23 C17 -3.5(6) . . . . ?
C3 C4 C79 Cd9 122.3(10) . . . 2_565 ?
C3 C4 C79 O9 -168.7(4) . . . . ?
C3 C4 C79 O18 14.8(6) . . . . ?
C3 C27 C39 O6 -58.5(5) . . . . ?
C3 C27 C39 O10 119.0(5) . . . . ?
C4 C3 C27 C8 3.8(6) . . . . ?
C4 C3 C27 C39 -174.7(4) . . . . ?
C5 C15 C19 C34 -0.2(7) . . . . ?
C5 C15 C54 C58 -53.3(6) . . . . ?
C5 C15 C54 C69 126.3(5) . . . . ?
C5 C43 C68 C38 43.8(7) . . . . ?
C5 C43 C68 C74 -135.6(5) . . . . ?
C6 C9 C36 C35 -172.7(4) . . . . ?
C6 C40 C53 C21 -2.5(7) . . . . ?
C7 C8 C17 C23 -173.8(4) . . . . ?
C7 C8 C27 C3 171.1(4) . . . . ?
C7 C8 C27 C39 -10.4(6) . . . . ?
C7 C10 C18 C14 0.7(6) . . . . ?
C7 C10 C18 C44 178.0(4) . . . . ?
C8 C7 C10 C18 -172.8(4) . . . . ?
C8 C7 C25 C12 171.9(4) . . . . ?
C8 C17 C23 C4 1.2(6) . . . . ?
C8 C27 C39 O6 122.9(4) . . . . ?
C8 C27 C39 O10 -59.5(6) . . . . ?
C9 C2 C16 C28 -2.8(6) . . . . ?
C9 C2 C16 C47 -178.4(4) . . . . ?
C9 C6 C30 C20 9.5(6) . . . . ?
C9 C6 C30 C26 -171.8(4) . . . . ?
C9 C6 C40 C53 174.8(4) . . . . ?
C10 C7 C8 C17 128.8(4) . . . . ?
C10 C7 C8 C27 -48.4(6) . . . . ?
C10 C7 C25 C12 -1.1(6) . . . . ?
C10 C18 C44 C45 40.8(7) . . . . ?
C10 C18 C44 C92 -138.4(5) . . . . ?
C11 C1 C42 C50 1.2(6) . . . . ?
C11 C1 C42 C57 176.7(4) . . . . ?
C11 C13 C48 C50 -0.3(7) . . . . ?
C11 C13 C48 C71 -180.0(4) . . . . ?
C11 C29 C46 C31 -3.1(6) . . . . ?
C11 C29 C46 C67 177.5(4) . . . . ?
C11 C29 C61 C49 -179.0(4) . . . . ?
C12 C14 C18 C10 -0.5(6) . . . . ?
C12 C14 C18 C44 -177.8(4) . . . . ?
C13 C11 C29 C46 129.3(5) . . . . ?
C13 C11 C29 C61 -51.6(6) . . . . ?
C13 C48 C50 C42 0.5(7) . . . . ?
C13 C48 C71 O7 -8.2(7) . . . . ?
C13 C48 C71 O26 170.5(5) . . . . ?
C14 C12 C25 C7 1.3(6) . . . . ?
C14 C12 C72 O15 -24.9(6) . . . . ?
C14 C12 C72 O17 156.6(4) . . . . ?
C14 C18 C44 C45 -141.9(5) . . . . ?
C14 C18 C44 C92 38.9(6) . . . . ?
C15 C5 C43 C37 0.3(7) . . . . ?
C15 C5 C43 C68 177.7(4) . . . . ?
C15 C19 C34 C37 0.3(7) . . . . ?
C15 C19 C34 C64 179.4(4) . . . . ?
C15 C54 C58 C55 -4.7(6) . . . . ?
C15 C54 C58 C56 176.8(4) . . . . ?
C15 C54 C69 C41 -178.2(4) . . . . ?
C16 C2 C9 C6 174.6(4) . . . . ?
C16 C2 C9 C36 0.8(6) . . . . ?
C16 C28 C35 C36 -0.7(7) . . . . ?
C16 C28 C35 C60 -176.9(4) . . . . ?
C16 C47 C51 C63 -2.9(7) . . . . ?
C16 C47 C51 C66 -179.6(4) . . . . ?
C16 C47 C91 C90 176.9(5) . . . . ?
C17 C8 C27 C3 -6.1(6) . . . . ?
C17 C8 C27 C39 172.4(4) . . . . ?
C18 C44 C45 C65 0.9(7) . . . . ?
C18 C44 C45 C73 178.1(5) . . . . ?
C18 C44 C92 C93 -177.2(5) . . . . ?
C19 C15 C54 C58 130.5(5) . . . . ?
C19 C15 C54 C69 -49.9(6) . . . . ?
C19 C34 C37 C43 -0.2(7) . . . . ?
C19 C34 C64 O12 -7.4(7) . . . . ?
C19 C34 C64 O25 172.7(5) . . . . ?
C21 C26 C30 C6 -3.4(6) . . . . ?
C21 C26 C30 C20 175.4(4) . . . . ?
C22 C41 C69 C54 0.3(7) . . . . ?
C22 C56 C58 C54 2.6(7) . . . . ?
C22 C56 C58 C55 -176.0(4) . . . . ?
C23 C4 C79 Cd9 -52.6(13) . . . 2_565 ?
C23 C4 C79 O9 16.4(6) . . . . ?
C23 C4 C79 O18 -160.1(4) . . . . ?
C24 C33 C59 C84 1.9(8) . . . . ?
C24 C33 C59 C99 -176.2(5) . . . . ?
C24 C57 C83 C84 0.6(8) . . . . ?
C25 C7 C8 C17 -44.1(6) . . . . ?
C25 C7 C8 C27 138.8(4) . . . . ?
C25 C7 C10 C18 0.1(6) . . . . ?
C25 C12 C14 C18 -0.5(6) . . . . ?
C25 C12 C72 O15 153.7(4) . . . . ?
C25 C12 C72 O17 -24.8(6) . . . . ?
C26 C21 C53 C40 4.3(6) . . . . ?
C26 C21 C80 Cd8A -107.0(13) . . . 2_566 ?
C26 C21 C80 O14 164.1(4) . . . . ?
C26 C21 C80 O27 -17.7(7) . . . . ?
C27 C3 C4 C23 1.0(6) . . . . ?
C27 C3 C4 C79 -173.9(4) . . . . ?
C27 C8 C17 C23 3.6(6) . . . . ?
C28 C16 C47 C51 145.6(4) . . . . ?
C28 C16 C47 C91 -34.4(6) . . . . ?
C28 C35 C36 C9 -1.3(7) . . . . ?
C28 C35 C60 O11 33.6(6) . . . . ?
C28 C35 C60 O19 -147.0(5) . . . . ?
C29 C11 C13 C48 176.4(4) . . . . ?
C29 C46 C67 C32 2.5(7) . . . . ?
C30 C6 C9 C2 49.3(6) . . . . ?
C30 C6 C9 C36 -137.0(4) . . . . ?
C30 C6 C40 C53 -2.2(6) . . . . ?
C31 C46 C67 C32 -176.9(4) . . . . ?
C32 C49 C61 C29 0.5(7) . . . . ?
C33 C24 C52 O1 -134.1(5) . . . . ?
C33 C24 C52 O16 43.4(6) . . . . ?
C33 C24 C57 C42 -175.4(4) . . . . ?
C33 C24 C57 C83 1.6(7) . . . . ?
C33 C59 C84 C83 0.3(8) . . . . ?
C33 C59 C99 O31 11.6(8) . . . . ?
C33 C59 C99 O38 -168.9(6) . . . . ?
C34 C37 C43 C5 -0.1(7) . . . . ?
C34 C37 C43 C68 -177.7(4) . . . . ?
C36 C35 C60 O11 -142.6(4) . . . . ?
C36 C35 C60 O19 36.8(6) . . . . ?
C37 C34 C64 O12 171.7(5) . . . . ?
C37 C34 C64 O25 -8.3(7) . . . . ?
C37 C43 C68 C38 -138.8(5) . . . . ?
C37 C43 C68 C74 41.8(7) . . . . ?
C38 C62 C75 C77 4.2(8) . . . . ?
C38 C62 C75 C103 -175.7(5) . . . . ?
C38 C68 C74 C77 3.9(8) . . . . ?
C40 C6 C9 C2 -127.5(4) . . . . ?
C40 C6 C9 C36 46.2(6) . . . . ?
C40 C6 C30 C20 -173.6(4) . . . . ?
C40 C6 C30 C26 5.1(6) . . . . ?
C41 C22 C56 C58 -0.8(7) . . . . ?
C41 C22 C112 O29 1.5(7) . . . . ?
C41 C22 C112 O45 -178.5(6) . . . . ?
C42 C1 C11 C13 -1.1(6) . . . . ?
C42 C1 C11 C29 -176.9(4) . . . . ?
C42 C57 C83 C84 177.8(5) . . . . ?
C43 C5 C15 C19 -0.1(7) . . . . ?
C43 C5 C15 C54 -176.4(4) . . . . ?
C43 C68 C74 C77 -176.6(5) . . . . ?
C44 C45 C65 O13 62.8(6) . . . . ?
C44 C45 C65 O21 -118.8(5) . . . . ?
C44 C45 C73 C88 -0.5(8) . . . . ?
C44 C92 C93 C88 -1.2(8) . . . . ?
C45 C44 C92 C93 3.6(7) . . . . ?
C45 C73 C88 C93 3.0(9) . . . . ?
C45 C73 C88 C135 -176.1(6) . . . . ?
C46 C29 C61 C49 0.2(7) . . . . ?
C47 C16 C28 C35 178.5(4) . . . . ?
C47 C51 C63 O4 -60.6(6) . . . . ?
C47 C51 C63 O23 122.1(5) . . . . ?
C47 C51 C66 C86 2.9(8) . . . . ?
C49 C32 C67 C46 -1.8(7) . . . . ?
C49 C32 C98 O24 -1.8(7) . . . . ?
C49 C32 C98 O40 178.8(5) . . . . ?
C50 C42 C57 C24 -142.1(5) . . . . ?
C50 C42 C57 C83 40.9(6) . . . . ?
C50 C48 C71 O7 172.1(5) . . . . ?
C50 C48 C71 O26 -9.2(7) . . . . ?
C51 C47 C91 C90 -3.1(8) . . . . ?
C51 C66 C86 C90 -3.5(8) . . . . ?
C51 C66 C86 C122 175.9(5) . . . . ?
C52 C24 C33 C59 172.7(4) . . . . ?
C52 C24 C57 C42 9.3(7) . . . . ?
C52 C24 C57 C83 -173.7(4) . . . . ?
C53 C21 C26 C30 -1.4(6) . . . . ?
C53 C21 C80 Cd8A 70.6(14) . . . 2_566 ?
C53 C21 C80 O14 -18.3(6) . . . . ?
C53 C21 C80 O27 159.9(4) . . . . ?
C54 C15 C19 C34 176.2(4) . . . . ?
C56 C22 C41 C69 -0.6(7) . . . . ?
C56 C22 C112 O29 -178.8(5) . . . . ?
C56 C22 C112 O45 1.2(8) . . . . ?
C57 C24 C33 C59 -2.9(7) . . . . ?
C57 C24 C52 O1 41.3(7) . . . . ?
C57 C24 C52 O16 -141.2(5) . . . . ?
C57 C42 C50 C48 -176.5(4) . . . . ?
C57 C83 C84 C59 -1.6(9) . . . . ?
C58 C54 C69 C41 1.4(6) . . . . ?
C60 C35 C36 C9 174.9(4) . . . . ?
C61 C29 C46 C31 177.7(4) . . . . ?
C61 C29 C46 C67 -1.7(6) . . . . ?
C62 C38 C68 C43 177.3(5) . . . . ?
C62 C38 C68 C74 -3.3(8) . . . . ?
C62 C38 C70 O8 -119.3(5) . . . . ?
C62 C38 C70 O28 58.8(7) . . . . ?
C62 C75 C77 C74 -3.6(8) . . . . ?
C62 C75 C103 O35 9.1(9) . . . . ?
C62 C75 C103 O37 -169.9(6) . . . . ?
C63 C51 C66 C86 -174.0(5) . . . . ?
C64 C34 C37 C43 -179.2(4) . . . . ?
C65 C45 C73 C88 176.8(5) . . . . ?
C66 C51 C63 O4 116.3(5) . . . . ?
C66 C51 C63 O23 -61.1(6) . . . . ?
C66 C86 C90 C91 0.8(9) . . . . ?
C66 C86 C122 O39 0.8(9) . . . . ?
C66 C86 C122 O43 -178.0(6) . . . . ?
C67 C32 C49 C61 0.3(7) . . . . ?
C67 C32 C98 O24 176.9(5) . . . . ?
C67 C32 C98 O40 -2.5(7) . . . . ?
C68 C38 C62 C75 -0.8(8) . . . . ?
C68 C38 C70 O8 57.3(7) . . . . ?
C68 C38 C70 O28 -124.6(5) . . . . ?
C68 C74 C77 C75 -0.5(9) . . . . ?
C69 C54 C58 C55 175.7(4) . . . . ?
C69 C54 C58 C56 -2.8(6) . . . . ?
C70 C38 C62 C75 175.9(5) . . . . ?
C70 C38 C68 C43 0.8(8) . . . . ?
C70 C38 C68 C74 -179.8(5) . . . . ?
C71 C48 C50 C42 -179.8(4) . . . . ?
C72 C12 C14 C18 178.1(4) . . . . ?
C72 C12 C25 C7 -177.3(4) . . . . ?
C73 C45 C65 O13 -114.4(5) . . . . ?
C73 C45 C65 O21 64.0(6) . . . . ?
C73 C88 C93 C92 -2.2(9) . . . . ?
C73 C88 C135 O33 -173.0(6) . . . . ?
C73 C88 C135 O49 2.8(11) . . . . ?
C76 N1 N11 C111 -0.6(6) . . . . ?
C76 C89 C118 C141 -178.2(6) . . . . ?
C76 C105 C111 N11 -0.9(6) . . . . ?
C77 C75 C103 O35 -170.8(6) . . . . ?
C77 C75 C103 O37 10.2(8) . . . . ?
C78 N10 C121 C124 -0.5(9) . . . . ?
C78 C85 C107 C116 -179.5(5) . . . . ?
C78 C96 C114 C124 0.7(10) . . . . ?
C79 C4 C23 C17 171.5(4) . . . . ?
C80 C21 C26 C30 176.3(4) . . . . ?
C80 C21 C53 C40 -173.4(4) . . . . ?
C81 N3 N14 C117 0.2(6) . . . . ?
C81 C94 C127 C138 -176.8(6) . . . . ?
C81 C104 C117 N14 0.7(7) . . . . ?
C82 N4 N12 C110 -0.8(6) . . . . ?
C82 C108 C134 C147 -178.1(7) . . . . ?
C84 C59 C99 O31 -166.5(5) . . . . ?
C84 C59 C99 O38 13.1(9) . . . . ?
C85 N5 N7 C116 -0.7(6) . . . . ?
C85 C78 C96 C114 177.3(5) . . . . ?
C85 C107 C116 N7 0.8(7) . . . . ?
C86 C90 C91 C47 2.5(9) . . . . ?
C87 N2 N13 C125 -0.2(6) . . . . ?
C87 C101 C136 C157 176.6(7) . . . . ?
C87 C123 C125 N13 -0.3(7) . . . . ?
C89 N20 C152 C151 0.2(12) . . . . ?
C89 C76 C105 C111 178.2(5) . . . . ?
C89 C118 C141 C151 0.7(11) . . . . ?
C90 C86 C122 O39 -179.8(6) . . . . ?
C90 C86 C122 O43 1.4(9) . . . . ?
C91 C47 C51 C63 177.1(4) . . . . ?
C91 C47 C51 C66 0.4(7) . . . . ?
C92 C44 C45 C65 -179.9(4) . . . . ?
C92 C44 C45 C73 -2.7(7) . . . . ?
C93 C88 C135 O33 7.9(10) . . . . ?
C93 C88 C135 O49 -176.2(7) . . . . ?
C94 N15 C126 C137 1.8(10) . . . . ?
C94 C81 C104 C117 175.7(6) . . . . ?
C94 C127 C138 C137 1.5(12) . . . . ?
C95 C97 C106 C140 176.2(6) . . . . ?
C95 C113 C129 N6 0.5(8) . . . . ?
C96 C78 C85 N5 -177.4(5) . . . . ?
C96 C78 C85 C107 0.7(9) . . . . ?
C96 C114 C124 C121 0.2(11) . . . . ?
C97 N9 C119 C130 0.3(9) . . . . ?
C97 C95 C113 C129 -179.2(6) . . . . ?
C97 C106 C140 C130 1.8(12) . . . . ?
C98 C32 C49 C61 179.0(4) . . . . ?
C98 C32 C67 C46 179.5(4) . . . . ?
C99 C59 C84 C83 178.4(5) . . . . ?
C100 N23 C131 C142 -0.6(9) . . . . ?
C100 C102 C139 C146 -178.7(6) . . . . ?
C100 C128 C133 C142 0.5(10) . . . . ?
C101 N24 C158 C160 -1.2(14) . . . . ?
C101 C87 C123 C125 -177.0(6) . . . . ?
C101 C136 C157 C160 1.0(14) . . . . ?
C102 N18 N21 C146 0.2(7) . . . . ?
C102 C100 C128 C133 179.5(6) . . . . ?
C102 C139 C146 N21 -1.4(8) . . . . ?
C103 C75 C77 C74 176.3(5) . . . . ?
C104 C81 C94 N15 -173.0(6) . . . . ?
C104 C81 C94 C127 4.4(10) . . . . ?
C105 C76 C89 N20 -176.8(6) . . . . ?
C105 C76 C89 C118 2.8(9) . . . . ?
C108 N22 C153 C155 -0.3(14) . . . . ?
C108 C82 C120 C110 177.5(6) . . . . ?
C108 C134 C147 C155 2.2(13) . . . . ?
C109 C115 C132 C145 177.7(6) . . . . ?
C109 C143 C144 N16 0.8(9) . . . . ?
C112 C22 C41 C69 179.1(4) . . . . ?
C112 C22 C56 C58 179.5(4) . . . . ?
C113 C95 C97 N9 -175.0(6) . . . . ?
C113 C95 C97 C106 6.5(10) . . . . ?
C115 N19 C150 C149 0.7(10) . . . . ?
C115 C109 C143 C144 -179.4(7) . . . . ?
C115 C132 C145 C149 1.8(12) . . . . ?
C118 C141 C151 C152 -2.2(14) . . . . ?
C119 N9 C97 C95 -177.3(5) . . . . ?
C119 N9 C97 C106 1.3(8) . . . . ?
C119 C130 C140 C106 -0.3(13) . . . . ?
C120 C82 C108 N22 -175.0(6) . . . . ?
C120 C82 C108 C134 3.1(10) . . . . ?
C121 N10 C78 C85 -177.4(5) . . . . ?
C121 N10 C78 C96 1.4(7) . . . . ?
C122 C86 C90 C91 -178.6(6) . . . . ?
C123 C87 C101 N24 178.7(6) . . . . ?
C123 C87 C101 C136 0.6(11) . . . . ?
C126 N15 C94 C81 175.4(5) . . . . ?
C126 N15 C94 C127 -2.0(9) . . . . ?
C126 C137 C138 C127 -1.7(13) . . . . ?
C128 C100 C102 N18 -174.6(5) . . . . ?
C128 C100 C102 C139 5.7(10) . . . . ?
C128 C133 C142 C131 -1.4(11) . . . . ?
C129 N6 N8 Cd1 -165.8(4) . . . . ?
C129 N6 N8 C95 -0.3(6) . . . . ?
C131 N23 C100 C102 -179.5(5) . . . . ?
C131 N23 C100 C128 -0.4(8) . . . . ?
C132 C145 C149 C150 -0.7(14) . . . . ?
C134 C147 C155 C153 -3.2(16) . . . . ?
C135 C88 C93 C92 176.9(6) . . . . ?
C136 C157 C160 C158 -0.8(16) . . . . ?
C141 C151 C152 N20 1.8(15) . . . . ?
C143 C109 C115 N19 176.2(7) . . . . ?
C143 C109 C115 C132 -3.3(11) . . . . ?
C144 N16 N17 Cd8 172.1(5) . . . . ?
C144 N16 N17 Cd8A 167.8(6) . . . . ?
C144 N16 N17 C109 -0.2(7) . . . . ?
C145 C149 C150 N19 -0.5(14) . . . . ?
C150 N19 C115 C109 -179.0(5) . . . . ?
C150 N19 C115 C132 0.5(9) . . . . ?
C152 N20 C89 C76 177.8(6) . . . . ?
C152 N20 C89 C118 -1.8(10) . . . . ?
C153 N22 C108 C82 177.3(7) . . . . ?
C153 N22 C108 C134 -0.8(11) . . . . ?
C154 N25 C148 O34 -5.8(13) . . . . ?
C154 N25 C148 C159 -176.9(9) . . . . ?
C156 N25 C148 O34 177.0(8) . . . . ?
C156 N25 C148 C159 5.9(14) . . . . ?
C158 N24 C101 C87 -176.7(7) . . . . ?
C158 N24 C101 C136 1.4(11) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.191 0.578 0.191 249 52 ' '
2 -0.148 0.527 0.372 191 38 ' '
3 0.148 0.473 0.628 191 38 ' '
4 -0.191 0.422 0.809 249 52 ' '
5 0.347 0.194 0.399 33 4 ' '
6 0.404 0.230 0.911 62 9 ' '
7 0.596 0.770 0.089 63 9 ' '
8 0.653 0.806 0.601 33 4 ' '
