#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:04:47 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229492 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/74/7047448.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_7047448
loop_
_publ_author_name
'Guan, Guo-Xiu'
'Guo, Wei-Xiao'
'Liu, Xu'
'Yue, Qi'
'Gao, En-Qing'
_publ_section_title
;
 Homochiral coordination polymers constructed from V-shaped
 oxybisbenzoyl-based amino acid derivatives: structures, magnetic and
 photoluminescence properties.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13990
_journal_page_last               14000
_journal_paper_doi               10.1039/c8dt03093f
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration syn
_chemical_formula_sum            'C8.84 H8.14 Cd0.18 N0.91 O1.96'
_chemical_formula_weight         178.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-09-04 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.610(3)
_cell_angle_gamma                90
_cell_formula_units_Z            57
_cell_length_a                   42.4758(9)
_cell_length_b                   13.9687(3)
_cell_length_c                   23.1291(6)
_cell_measurement_reflns_used    17887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9030
_cell_measurement_theta_min      4.5170
_cell_volume                     13217.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '?Ø scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63646
_diffrn_reflns_point_group_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.737
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42774
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             5228
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 4840 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1563
_refine_ls_number_reflns         20801
_refine_ls_number_restraints     884
_refine_ls_restrained_S_all      2.982
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1769P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2483
_refine_ls_wR_factor_ref         0.2636
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_full    0.741
_reflns_Friedel_fraction_max     0.751
_reflns_number_gt                15514
_reflns_number_total             20801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03093f2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7047444--7047448.cif.'
_cod_database_code               7047448
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.46326(2) 0.81452(8) 0.93442(4) 0.0452(2) Uani 1 1 d . . . . .
Cd2 Cd 0.0000 0.63638(11) 0.5000 0.0489(3) Uani 1 2 d S T P . .
Cd3 Cd 0.08625(2) 0.67437(9) 0.44439(5) 0.0545(3) Uani 1 1 d . . . . .
C1 C 0.5477(3) 0.8154(13) 0.9518(7) 0.061(3) Uani 1 1 d . U . . .
C2 C 0.5509(3) 0.8080(11) 0.8860(8) 0.069(3) Uani 1 1 d D U . . .
H2A H 0.5309 0.8327 0.8580 0.083 Uiso 1 1 calc R U . . .
C3 C 0.5562(4) 0.7145(12) 0.8703(10) 0.084(3) Uani 1 1 d D U . . .
H3A H 0.5491 0.6687 0.8958 0.101 Uiso 1 1 calc R U . . .
H3B H 0.5449 0.7015 0.8287 0.101 Uiso 1 1 calc R U . . .
C4 C 0.5899(4) 0.7112(13) 0.8795(11) 0.095(4) Uani 1 1 d D U . . .
H4A H 0.6001 0.6926 0.9207 0.114 Uiso 1 1 calc R U . . .
H4B H 0.5952 0.6631 0.8534 0.114 Uiso 1 1 calc R U . . .
C5 C 0.6022(4) 0.7988(11) 0.8682(10) 0.093(4) Uani 1 1 d D U . . .
H5A H 0.6039 0.8034 0.8273 0.112 Uiso 1 1 calc R U . . .
H5B H 0.6233 0.8123 0.8960 0.112 Uiso 1 1 calc R U . . .
C6 C 0.5824(3) 0.9562(13) 0.8908(7) 0.059(3) Uani 1 1 d . U . . .
C7 C 0.6108(4) 1.0073(14) 0.8804(8) 0.065(3) Uani 1 1 d . U . . .
C8 C 0.6185(4) 1.0057(15) 0.8275(8) 0.072(3) Uani 1 1 d . U . . .
H8A H 0.6064 0.9682 0.7961 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6449(4) 1.0607(15) 0.8198(9) 0.073(3) Uani 1 1 d . U . . .
H9A H 0.6506 1.0567 0.7837 0.088 Uiso 1 1 calc R U . . .
C10 C 0.6616(4) 1.1170(15) 0.8621(9) 0.075(3) Uani 1 1 d . U . . .
C11 C 0.6548(4) 1.1221(15) 0.9202(9) 0.078(3) Uani 1 1 d . U . . .
H11A H 0.6669 1.1596 0.9516 0.094 Uiso 1 1 calc R U . . .
C12 C 0.6281(4) 1.0647(14) 0.9248(9) 0.073(3) Uani 1 1 d . U . . .
H12A H 0.6220 1.0665 0.9606 0.088 Uiso 1 1 calc R U . . .
C13 C 0.7137(4) 1.1336(15) 0.8450(8) 0.072(3) Uani 1 1 d . U . . .
C14 C 0.7220(4) 1.0400(14) 0.8562(8) 0.071(3) Uani 1 1 d . U . . .
H14A H 0.7089 0.9996 0.8718 0.086 Uiso 1 1 calc R U . . .
C15 C 0.7497(3) 1.0060(14) 0.8443(8) 0.067(3) Uani 1 1 d . U . . .
H15A H 0.7550 0.9415 0.8500 0.081 Uiso 1 1 calc R U . . .
C16 C 0.7700(3) 1.0678(14) 0.8237(7) 0.065(3) Uani 1 1 d . U . . .
C17 C 0.7615(3) 1.1607(14) 0.8119(8) 0.070(3) Uani 1 1 d . U . . .
H17A H 0.7748 1.2003 0.7964 0.084 Uiso 1 1 calc R U . . .
C18 C 0.7323(4) 1.1991(14) 0.8227(8) 0.073(3) Uani 1 1 d . U . . .
H18A H 0.7263 1.2628 0.8155 0.087 Uiso 1 1 calc R U . . .
C19 C 0.8011(3) 1.0267(14) 0.8101(7) 0.063(3) Uani 1 1 d . U . . .
C20 C 0.8368(3) 1.1432(15) 0.8751(8) 0.090(4) Uani 1 1 d D U . . .
H20A H 0.8281 1.1252 0.9083 0.108 Uiso 1 1 calc R U . . .
H20B H 0.8280 1.2052 0.8601 0.108 Uiso 1 1 calc R U . . .
C21 C 0.8707(3) 1.1462(17) 0.8933(7) 0.087(3) Uani 1 1 d D U . . .
H21A H 0.8789 1.1056 0.9281 0.105 Uiso 1 1 calc R U . . .
H21B H 0.8782 1.2111 0.9037 0.105 Uiso 1 1 calc R U . . .
C22 C 0.8817(3) 1.1135(13) 0.8454(7) 0.075(3) Uani 1 1 d D U . . .
H22A H 0.9027 1.0818 0.8595 0.090 Uiso 1 1 calc R U . . .
H22B H 0.8838 1.1660 0.8191 0.090 Uiso 1 1 calc R U . . .
C23 C 0.8577(2) 1.0495(11) 0.8159(7) 0.063(3) Uani 1 1 d D U . . .
H23A H 0.8545 1.0548 0.7724 0.076 Uiso 1 1 calc R U . . .
C24 C 0.8666(3) 0.9465(13) 0.8356(8) 0.064(3) Uani 1 1 d D U . . .
C25 C 0.4371(3) 0.8485(13) 0.8147(8) 0.067(3) Uani 1 1 d . U . . .
C26 C 0.4218(4) 0.8889(14) 0.7515(8) 0.075(3) Uani 1 1 d . U . . .
H26A H 0.4368 0.8800 0.7262 0.090 Uiso 1 1 calc R U . . .
C27 C 0.4138(4) 0.9970(15) 0.7553(9) 0.084(3) Uani 1 1 d . U . . .
H27A H 0.4105 1.0127 0.7942 0.101 Uiso 1 1 calc R U . . .
H27B H 0.4311 1.0369 0.7484 0.101 Uiso 1 1 calc R U . . .
C28 C 0.3833(5) 1.0092(17) 0.7072(10) 0.091(4) Uani 1 1 d . U . . .
H28A H 0.3881 1.0179 0.6688 0.110 Uiso 1 1 calc R U . . .
H28B H 0.3713 1.0647 0.7150 0.110 Uiso 1 1 calc R U . . .
C29 C 0.3637(5) 0.9199(17) 0.7066(11) 0.097(4) Uani 1 1 d . U . . .
H29A H 0.3512 0.9234 0.7359 0.116 Uiso 1 1 calc R U . . .
H29B H 0.3489 0.9087 0.6672 0.116 Uiso 1 1 calc R U . . .
C30 C 0.3884(4) 0.7510(17) 0.7062(8) 0.073(3) Uani 1 1 d . U . . .
C31 C 0.3562(4) 0.7126(15) 0.6794(7) 0.069(3) Uani 1 1 d . U . . .
C32 C 0.3548(4) 0.6405(15) 0.6357(7) 0.072(3) Uani 1 1 d . U . . .
H32A H 0.3738 0.6231 0.6258 0.087 Uiso 1 1 calc R U . . .
C33 C 0.3260(4) 0.5955(16) 0.6077(8) 0.074(3) Uani 1 1 d . U . . .
H33A H 0.3253 0.5540 0.5759 0.089 Uiso 1 1 calc R U . . .
C34 C 0.2981(4) 0.6110(15) 0.6259(8) 0.072(3) Uani 1 1 d . U . . .
C35 C 0.2984(4) 0.6773(15) 0.6719(7) 0.071(3) Uani 1 1 d . U . . .
H35A H 0.2799 0.6865 0.6853 0.085 Uiso 1 1 calc R U . . .
C36 C 0.3274(4) 0.7297(14) 0.6976(7) 0.067(3) Uani 1 1 d . U . . .
H36A H 0.3275 0.7758 0.7267 0.080 Uiso 1 1 calc R U . . .
C37 C 0.2424(4) 0.5689(14) 0.6179(8) 0.068(3) Uani 1 1 d . U . . .
C38 C 0.2380(4) 0.5181(13) 0.6638(8) 0.068(3) Uani 1 1 d . U . . .
H38A H 0.2550 0.4815 0.6873 0.082 Uiso 1 1 calc R U . . .
C39 C 0.2085(4) 0.5204(14) 0.6758(8) 0.071(3) Uani 1 1 d . U . . .
H39A H 0.2053 0.4832 0.7070 0.086 Uiso 1 1 calc R U . . .
C40 C 0.1827(4) 0.5772(14) 0.6426(8) 0.067(3) Uani 1 1 d . U . . .
C41 C 0.1875(4) 0.6273(14) 0.5959(8) 0.069(3) Uani 1 1 d . U . . .
H41A H 0.1705 0.6639 0.5725 0.083 Uiso 1 1 calc R U . . .
C42 C 0.2187(4) 0.6250(14) 0.5817(8) 0.070(3) Uani 1 1 d . U . . .
H42A H 0.2224 0.6597 0.5498 0.084 Uiso 1 1 calc R U . . .
C43 C 0.1496(4) 0.5764(15) 0.6525(8) 0.067(3) Uani 1 1 d . U . . .
C44 C 0.1495(5) 0.7435(14) 0.6746(12) 0.123(5) Uani 1 1 d D U . . .
H44A H 0.1535 0.7774 0.6408 0.147 Uiso 1 1 calc R U . . .
H44B H 0.1701 0.7339 0.7046 0.147 Uiso 1 1 calc R U . . .
C45 C 0.1279(4) 0.794(2) 0.6986(11) 0.122(5) Uani 1 1 d D U . . .
H45A H 0.1343 0.7890 0.7420 0.146 Uiso 1 1 calc R U . . .
H45B H 0.1281 0.8616 0.6881 0.146 Uiso 1 1 calc R U . . .
C46 C 0.0970(4) 0.7569(16) 0.6755(11) 0.111(4) Uani 1 1 d D U . . .
H46A H 0.0839 0.7992 0.6451 0.134 Uiso 1 1 calc R U . . .
H46B H 0.0861 0.7486 0.7070 0.134 Uiso 1 1 calc R U . . .
C47 C 0.1012(3) 0.6695(16) 0.6505(9) 0.095(4) Uani 1 1 d D U . . .
H47A H 0.0944 0.6198 0.6745 0.114 Uiso 1 1 calc R U . . .
C48 C 0.0814(4) 0.6530(17) 0.5829(8) 0.082(4) Uani 1 1 d . U . . .
C49 C -0.0233(4) 0.6440(12) 0.6306(7) 0.062(3) Uani 1 1 d . U . . .
C50 C 0.0111(5) 0.6156(14) 0.6704(8) 0.075(3) Uani 1 1 d . U . . .
H50A H 0.0276 0.6332 0.6497 0.090 Uiso 1 1 calc R U . . .
C51 C 0.0132(6) 0.5072(17) 0.6833(9) 0.090(3) Uani 1 1 d . U . . .
H51A H -0.0048 0.4736 0.6563 0.108 Uiso 1 1 calc R U . . .
H51B H 0.0336 0.4811 0.6790 0.108 Uiso 1 1 calc R U . . .
C52 C 0.0115(6) 0.4990(19) 0.7448(9) 0.100(4) Uani 1 1 d . U . . .
H52A H 0.0251 0.4464 0.7644 0.120 Uiso 1 1 calc R U . . .
H52B H -0.0109 0.4857 0.7453 0.120 Uiso 1 1 calc R U . . .
C53 C 0.0225(6) 0.5882(18) 0.7771(10) 0.100(5) Uani 1 1 d . U . . .
H53A H 0.0086 0.6055 0.8027 0.119 Uiso 1 1 calc R U . . .
H53B H 0.0449 0.5828 0.8015 0.119 Uiso 1 1 calc R U . . .
C54 C 0.0242(5) 0.750(2) 0.7353(9) 0.095(4) Uani 1 1 d . U . . .
C55 C 0.0434(4) 0.7961(15) 0.7914(8) 0.102(4) Uani 1 1 d D U . . .
C56 C 0.0350(5) 0.8852(15) 0.8114(9) 0.109(4) Uani 1 1 d D U . . .
H56A H 0.0151 0.9124 0.7910 0.130 Uiso 1 1 calc R U . . .
C57 C 0.0548(4) 0.9356(17) 0.8604(9) 0.112(4) Uani 1 1 d D U . . .
H57A H 0.0486 0.9948 0.8721 0.135 Uiso 1 1 calc R U . . .
C58 C 0.0845(5) 0.8920(16) 0.8909(10) 0.114(4) Uani 1 1 d D U . . .
C59 C 0.0933(5) 0.8005(16) 0.8751(10) 0.119(4) Uani 1 1 d D U . . .
H59A H 0.1122 0.7708 0.8976 0.143 Uiso 1 1 calc R U . . .
C60 C 0.0729(4) 0.7546(18) 0.8247(9) 0.114(4) Uani 1 1 d D U . . .
H60A H 0.0791 0.6954 0.8129 0.137 Uiso 1 1 calc R U . . .
C61 C 0.1361(5) 0.949(2) 0.9359(7) 0.112(4) Uani 1 1 d D U . . .
C62 C 0.1586(4) 0.954(2) 0.9930(8) 0.112(4) Uani 1 1 d D U . . .
H62A H 0.1507 0.9607 1.0266 0.135 Uiso 1 1 calc R U . . .
C63 C 0.1927(4) 0.951(2) 1.0010(8) 0.112(4) Uani 1 1 d D U . . .
H63A H 0.2069 0.9458 1.0393 0.134 Uiso 1 1 calc R U . . .
C64 C 0.2050(5) 0.955(2) 0.9503(7) 0.109(4) Uani 1 1 d D U . . .
C65 C 0.1826(4) 0.956(2) 0.8930(9) 0.118(4) Uani 1 1 d D U . . .
H65A H 0.1904 0.9624 0.8593 0.141 Uiso 1 1 calc R U . . .
C66 C 0.1487(5) 0.947(2) 0.8855(9) 0.118(4) Uani 1 1 d D U . . .
H66A H 0.1346 0.9405 0.8472 0.142 Uiso 1 1 calc R U . . .
C67 C 0.2415(6) 0.964(2) 0.9587(10) 0.106(5) Uani 1 1 d . U . . .
O19 O 0.2520(6) 1.042(2) 0.9438(13) 0.186(11) Uani 1 1 d . . . . .
C68 C 0.2467(7) 0.787(2) 0.9899(14) 0.124(6) Uani 1 1 d . U . . .
H68A H 0.2387 0.7850 1.0254 0.149 Uiso 1 1 calc R U . . .
H68B H 0.2296 0.7656 0.9555 0.149 Uiso 1 1 calc R U . . .
C69 C 0.2752(7) 0.730(2) 0.9976(14) 0.127(5) Uani 1 1 d . U . . .
H69A H 0.2764 0.7030 0.9598 0.153 Uiso 1 1 calc R U . . .
H69B H 0.2757 0.6791 1.0261 0.153 Uiso 1 1 calc R U . . .
C70 C 0.3013(7) 0.797(2) 1.0203(13) 0.127(5) Uani 1 1 d . U . . .
H70A H 0.3213 0.7724 1.0135 0.153 Uiso 1 1 calc R U . . .
H70B H 0.3047 0.8051 1.0632 0.153 Uiso 1 1 calc R U . . .
C71 C 0.2939(6) 0.891(2) 0.9906(13) 0.120(5) Uani 1 1 d . U . . .
H71A H 0.3033 0.9437 1.0178 0.144 Uiso 1 1 calc R U . . .
C72 C 0.3069(6) 0.888(2) 0.9394(14) 0.115(5) Uani 1 1 d D U . . .
C73 C 0.1453(6) 0.7218(19) 0.4234(10) 0.095(4) Uani 1 1 d . U . . .
C74 C 0.1783(5) 0.7421(11) 0.4075(7) 0.090(4) Uani 1 1 d D U . . .
H74A H 0.1968 0.7214 0.4405 0.108 Uiso 1 1 calc R U . . .
C75 C 0.1789(5) 0.8407(12) 0.4006(7) 0.097(4) Uani 1 1 d D U . . .
H75A H 0.1670 0.8721 0.4255 0.117 Uiso 1 1 calc R U . . .
H75B H 0.2013 0.8640 0.4118 0.117 Uiso 1 1 calc R U . . .
C76 C 0.1644(5) 0.8586(16) 0.3405(7) 0.103(4) Uani 1 1 d D U . . .
H76A H 0.1727 0.9173 0.3278 0.123 Uiso 1 1 calc R U . . .
H76B H 0.1408 0.8638 0.3329 0.123 Uiso 1 1 calc R U . . .
C77 C 0.1727(6) 0.7803(13) 0.3109(8) 0.104(5) Uani 1 1 d D U . . .
H77A H 0.1541 0.7602 0.2785 0.125 Uiso 1 1 calc R U . . .
H77B H 0.1906 0.7961 0.2942 0.125 Uiso 1 1 calc R U . . .
C78 C 0.1958(5) 0.6243(18) 0.3425(10) 0.097(4) Uani 1 1 d D U . . .
C79 C 0.2062(4) 0.5551(17) 0.3866(9) 0.097(3) Uani 1 1 d D U . . .
C80 C 0.2341(5) 0.500(2) 0.3938(10) 0.102(4) Uani 1 1 d . U . . .
H80A H 0.2472 0.5158 0.3690 0.123 Uiso 1 1 calc R U . . .
C81 C 0.2443(5) 0.429(2) 0.4308(10) 0.104(4) Uani 1 1 d . U . . .
H81A H 0.2646 0.4021 0.4336 0.124 Uiso 1 1 calc R U . . .
C82 C 0.2250(5) 0.394(2) 0.4661(10) 0.101(4) Uani 1 1 d . U . . .
C83 C 0.1973(5) 0.438(2) 0.4612(10) 0.099(4) Uani 1 1 d . U . . .
H83A H 0.1837 0.4169 0.4840 0.119 Uiso 1 1 calc R U . . .
C84 C 0.1876(5) 0.5152(19) 0.4228(9) 0.099(4) Uani 1 1 d D U . . .
H84A H 0.1674 0.5426 0.4207 0.119 Uiso 1 1 calc R U . . .
C85 C 0.2174(5) 0.2781(13) 0.5352(7) 0.123(5) Uani 1 1 d DG U . . .
C86 C 0.2072(5) 0.3302(11) 0.5781(8) 0.131(5) Uani 1 1 d DG U . . .
H86A H 0.2111 0.3958 0.5818 0.158 Uiso 1 1 calc R U . . .
C87 C 0.1912(5) 0.2844(13) 0.6154(7) 0.131(4) Uani 1 1 d DG U . . .
H87A H 0.1844 0.3192 0.6441 0.157 Uiso 1 1 calc R U . . .
C89 C 0.1854(5) 0.1864(13) 0.6099(7) 0.119(4) Uani 1 1 d DG U . . .
C90 C 0.1956(5) 0.1343(11) 0.5670(8) 0.126(4) Uani 1 1 d DG U . . .
H90A H 0.1918 0.0688 0.5633 0.151 Uiso 1 1 calc R U . . .
C88 C 0.2116(5) 0.1802(13) 0.5296(7) 0.128(5) Uani 1 1 d DG U . . .
H88A H 0.2184 0.1453 0.5009 0.153 Uiso 1 1 calc R U . . .
C91 C 0.1660(7) 0.132(2) 0.6444(11) 0.115(5) Uani 1 1 d . U . . .
C92 C 0.1806(10) 0.248(2) 0.7282(15) 0.185(8) Uani 1 1 d D U . . .
H92A H 0.2041 0.2398 0.7423 0.222 Uiso 1 1 calc R U . . .
H92B H 0.1759 0.3039 0.7025 0.222 Uiso 1 1 calc R U . . .
C93 C 0.1671(11) 0.257(3) 0.7759(15) 0.181(8) Uani 1 1 d D U . . .
H93A H 0.1825 0.2892 0.8088 0.217 Uiso 1 1 calc R U . . .
H93B H 0.1475 0.2962 0.7640 0.217 Uiso 1 1 calc R U . . .
C94 C 0.1594(10) 0.169(2) 0.7946(13) 0.173(8) Uani 1 1 d D U . . .
H94A H 0.1404 0.1710 0.8104 0.208 Uiso 1 1 calc R U . . .
H94B H 0.1776 0.1396 0.8238 0.208 Uiso 1 1 calc R U . . .
C95 C 0.1528(9) 0.124(2) 0.7394(11) 0.168(8) Uani 1 1 d D U . . .
H95A H 0.1627 0.0605 0.7467 0.201 Uiso 1 1 calc R U . . .
C96 C 0.1150(10) 0.107(3) 0.7106(16) 0.169(8) Uani 1 1 d D U . . .
C97 C 0.4516(5) 0.5970(13) 0.9690(8) 0.071(4) Uani 1 1 d . U . . .
H97A H 0.4428 0.6269 0.9971 0.085 Uiso 1 1 calc R U . . .
C98 C 0.4520(5) 0.4989(14) 0.9682(9) 0.080(3) Uani 1 1 d . U . . .
H98A H 0.4433 0.4638 0.9945 0.096 Uiso 1 1 calc R U . . .
C99 C 0.4669(5) 0.4483(11) 0.9235(9) 0.080(3) Uani 1 1 d D U . . .
C100 C 0.4764(4) 0.5077(14) 0.8866(8) 0.075(3) Uani 1 1 d . U . . .
H10A H 0.4849 0.4810 0.8572 0.090 Uiso 1 1 calc R U . . .
C101 C 0.4746(4) 0.6047(12) 0.8886(8) 0.068(3) Uani 1 1 d . U . . .
H10B H 0.4813 0.6405 0.8601 0.081 Uiso 1 1 calc R U . . .
C102 C 0.4691(5) 0.3495(11) 0.9191(9) 0.084(3) Uani 1 1 d D U . . .
H10C H 0.4819 0.3263 0.8953 0.100 Uiso 1 1 calc R U . . .
C103 C 0.4552(5) 0.2871(14) 0.9446(9) 0.085(3) Uani 1 1 d . U . . .
H10D H 0.4417 0.3084 0.9676 0.102 Uiso 1 1 calc R U . . .
C104 C 0.4598(5) 0.1783(15) 0.9388(8) 0.077(3) Uani 1 1 d . U . . .
C105 C 0.4360(5) 0.1266(13) 0.9527(9) 0.077(3) Uani 1 1 d . U . . .
H10E H 0.4183 0.1564 0.9617 0.092 Uiso 1 1 calc R U . . .
C106 C 0.4388(5) 0.0256(12) 0.9532(9) 0.074(4) Uani 1 1 d . U . . .
H10F H 0.4236 -0.0126 0.9645 0.089 Uiso 1 1 calc R U . . .
C107 C 0.4857(4) 0.0292(11) 0.9205(8) 0.065(3) Uani 1 1 d . U . . .
H10G H 0.5015 -0.0050 0.9082 0.078 Uiso 1 1 calc R U . . .
C108 C 0.4857(5) 0.1306(13) 0.9210(8) 0.074(3) Uani 1 1 d . U . . .
H10H H 0.5020 0.1651 0.9102 0.088 Uiso 1 1 calc R U . . .
C109 C 0.0749(5) 0.4513(14) 0.4091(9) 0.080(4) Uani 1 1 d . U . . .
H10I H 0.0633 0.4793 0.3732 0.096 Uiso 1 1 calc R U . . .
C110 C 0.0729(5) 0.3486(13) 0.4157(9) 0.078(3) Uani 1 1 d . U . . .
H11B H 0.0596 0.3119 0.3852 0.093 Uiso 1 1 calc R U . . .
C111 C 0.0910(4) 0.3059(13) 0.4682(8) 0.070(3) Uani 1 1 d . U . . .
C112 C 0.1090(5) 0.3709(13) 0.5112(9) 0.074(3) Uani 1 1 d . U . . .
H11C H 0.1213 0.3468 0.5478 0.089 Uiso 1 1 calc R U . . .
C113 C 0.1092(5) 0.4659(12) 0.5020(9) 0.072(3) Uani 1 1 d . U . . .
H11D H 0.1218 0.5036 0.5328 0.086 Uiso 1 1 calc R U . . .
C114 C 0.0907(5) 0.2050(13) 0.4789(9) 0.070(3) Uani 1 1 d . U . . .
H11E H 0.1025 0.1825 0.5163 0.084 Uiso 1 1 calc R U . . .
C115 C 0.0747(4) 0.1408(13) 0.4387(8) 0.068(3) Uani 1 1 d . U . . .
H11F H 0.0617 0.1644 0.4025 0.081 Uiso 1 1 calc R U . . .
C116 C 0.0758(5) 0.0394(14) 0.4463(8) 0.071(3) Uani 1 1 d . U . . .
C117 C 0.0558(5) -0.0167(14) 0.4020(9) 0.079(3) Uani 1 1 d . U . . .
H11G H 0.0404 0.0119 0.3704 0.095 Uiso 1 1 calc R U . . .
C118 C 0.0587(5) -0.1136(13) 0.4045(9) 0.078(4) Uani 1 1 d . U . . .
H11H H 0.0461 -0.1489 0.3725 0.094 Uiso 1 1 calc R U . . .
C119 C 0.0952(6) -0.1099(15) 0.4918(9) 0.085(4) Uani 1 1 d . U . . .
H11I H 0.1092 -0.1418 0.5238 0.102 Uiso 1 1 calc R U . . .
C120 C 0.0943(5) -0.0147(14) 0.4930(9) 0.080(3) Uani 1 1 d . U . . .
H12B H 0.1067 0.0168 0.5270 0.096 Uiso 1 1 calc R U . . .
N13 N -0.0041(7) 0.4726(9) 0.4944(16) 0.067(8) Uani 0.5 1 d G U P A -1
C123 C 0.0203(5) 0.4176(14) 0.5319(12) 0.057(5) Uani 0.5 1 d G U P A -1
H12C H 0.0374 0.4473 0.5600 0.069 Uiso 0.5 1 calc R U P A -1
C125 C 0.0192(4) 0.3184(13) 0.5274(8) 0.058(4) Uani 0.5 1 d G U P A -1
H12D H 0.0355 0.2816 0.5525 0.070 Uiso 0.5 1 calc R U P A -1
C124 C -0.0063(5) 0.2741(9) 0.4854(10) 0.059(4) Uani 0.5 1 d G U P A -1
C122 C -0.0307(4) 0.3291(14) 0.4480(8) 0.060(4) Uani 0.5 1 d G U P A -1
H12E H -0.0478 0.2995 0.4199 0.072 Uiso 0.5 1 calc R U P A -1
C121 C -0.0296(6) 0.4283(13) 0.4525(12) 0.057(5) Uani 0.5 1 d G U P A -1
H12F H -0.0459 0.4651 0.4274 0.068 Uiso 0.5 1 calc R U P A -1
C126 C -0.0059(8) 0.169(3) 0.4801(13) 0.062(4) Uani 0.5 1 d . U P A -1
H12G H -0.0180 0.1445 0.4433 0.075 Uiso 0.5 1 calc R U P A -1
C127 C 0.0080(8) 0.107(3) 0.5170(14) 0.063(4) Uani 0.5 1 d . U P A -1
H12J H 0.0213 0.1311 0.5528 0.076 Uiso 0.5 1 calc R U P A -1
C128 C 0.0068(7) -0.0010(9) 0.5128(10) 0.067(4) Uani 0.5 1 d G U P A -1
C129 C 0.0219(6) -0.0562(15) 0.5626(8) 0.073(5) Uani 0.5 1 d G U P A -1
H12H H 0.0338 -0.0268 0.5977 0.088 Uiso 0.5 1 calc R U P A -1
C130 C 0.0191(9) -0.1554(14) 0.5598(11) 0.075(6) Uani 0.5 1 d G U P A -1
H13A H 0.0292 -0.1923 0.5931 0.090 Uiso 0.5 1 calc R U P A -1
N14 N 0.0012(11) -0.1993(9) 0.5073(14) 0.047(6) Uani 0.5 1 d G U P A -1
C131 C -0.0139(8) -0.1442(14) 0.4576(10) 0.066(5) Uani 0.5 1 d G U P A -1
H13B H -0.0258 -0.1736 0.4224 0.079 Uiso 0.5 1 calc R U P A -1
C132 C -0.0111(6) -0.0450(14) 0.4603(8) 0.067(5) Uani 0.5 1 d G U P A -1
H13C H -0.0212 -0.0081 0.4270 0.080 Uiso 0.5 1 calc R U P A -1
N8 N 0.2589(4) 0.8868(18) 0.9797(8) 0.100(6) Uani 1 1 d . . . . .
N1 N 0.5777(3) 0.8576(9) 0.8780(6) 0.064(4) Uani 1 1 d D . . . .
N2 N 0.8289(2) 1.0750(10) 0.8299(6) 0.064(3) Uani 1 1 d D . . . .
N3 N 0.3892(3) 0.8438(14) 0.7225(7) 0.081(5) Uani 1 1 d . . . . .
N4 N 0.1344(3) 0.6567(12) 0.6565(7) 0.076(4) Uani 1 1 d D . . . .
N5 N 0.1817(4) 0.7081(11) 0.3531(5) 0.086(6) Uani 1 1 d D . . . .
N6 N 0.1661(5) 0.1673(16) 0.6976(9) 0.113(7) Uani 1 1 d D . . . .
N7 N 0.0198(4) 0.6574(13) 0.7298(5) 0.077(5) Uani 1 1 d . . . . .
N9 N 0.4630(3) 0.6528(9) 0.9318(5) 0.050(3) Uani 1 1 d . . . . .
N10 N 0.4634(3) -0.0131(11) 0.9374(6) 0.056(4) Uani 1 1 d . . . . .
N11 N 0.0931(4) 0.5087(12) 0.4530(7) 0.068(4) Uani 1 1 d . . . . .
N12 N 0.0777(3) -0.1595(10) 0.4485(7) 0.063(4) Uani 1 1 d . . . . .
O1 O 0.51963(19) 0.8057(9) 0.9597(4) 0.055(2) Uani 1 1 d . . . . .
O2 O 0.5738(2) 0.8129(9) 0.9943(4) 0.059(2) Uani 1 1 d . . . . .
O3 O 0.5607(3) 0.9996(9) 0.9090(5) 0.070(3) Uani 1 1 d . . . . .
O4 O 0.6851(3) 1.1737(11) 0.8530(8) 0.105(5) Uani 1 1 d . . . . .
O5 O 0.7997(3) 0.9512(10) 0.7805(5) 0.074(3) Uani 1 1 d . . . . .
O6 O 0.8621(3) 0.9086(13) 0.8788(7) 0.099(5) Uani 1 1 d D . . . .
O7 O 0.8843(3) 0.9017(11) 0.8049(6) 0.090(4) Uani 1 1 d D . . . .
H7A H 0.895(4) 0.850(10) 0.828(5) 0.134 Uiso 1 1 d D U . . .
O8 O 0.4192(2) 0.8331(9) 0.8488(5) 0.063(3) Uani 1 1 d . . . . .
O9 O 0.4670(2) 0.8345(7) 0.8301(5) 0.060(3) Uani 1 1 d . . . . .
O10 O 0.4123(3) 0.7081(11) 0.7162(6) 0.085(4) Uani 1 1 d . . . . .
O11 O 0.2715(3) 0.5615(12) 0.5973(6) 0.086(4) Uani 1 1 d . . . . .
O12 O 0.1351(3) 0.4942(12) 0.6486(6) 0.096(4) Uani 1 1 d . . . . .
O13 O 0.0959(3) 0.6737(11) 0.5463(5) 0.074(3) Uani 1 1 d . . . . .
O14 O 0.0502(2) 0.6331(11) 0.5744(5) 0.076(3) Uani 1 1 d . . . . .
O15 O -0.0279(2) 0.6412(9) 0.5752(4) 0.057(3) Uani 1 1 d . . . . .
O16 O -0.0457(3) 0.6602(10) 0.6545(4) 0.073(3) Uani 1 1 d . . . . .
O17 O 0.0158(3) 0.8069(11) 0.6904(5) 0.090(4) Uani 1 1 d . . . . .
O18 O 0.1052(3) 0.9470(13) 0.9350(6) 0.106(5) Uani 1 1 d . . . . .
O20 O 0.2883(4) 0.8791(15) 0.8842(8) 0.121(6) Uani 1 1 d D . . . .
O21 O 0.3384(4) 0.9022(17) 0.9501(8) 0.129(7) Uani 1 1 d D . . . .
H21C H 0.3436(17) 0.91(2) 0.9099(17) 0.194 Uiso 1 1 d D U . . .
O22 O 0.1452(4) 0.7226(13) 0.4763(7) 0.107(4) Uani 1 1 d . U . . .
O23 O 0.1233(3) 0.6901(12) 0.3855(8) 0.103(4) Uani 1 1 d . U . . .
O24 O 0.1993(4) 0.6116(15) 0.2902(6) 0.123(6) Uani 1 1 d . . . . .
O25 O 0.2380(4) 0.3226(16) 0.5027(8) 0.130(7) Uani 1 1 d . . . . .
O26 O 0.1537(6) 0.0593(16) 0.6255(11) 0.160(9) Uani 1 1 d . . . . .
O27 O 0.0991(6) 0.171(3) 0.6794(17) 0.250(19) Uani 1 1 d D . . . .
H27C H 0.075(3) 0.171(19) 0.679(19) 0.375 Uiso 1 1 d D U . . .
O28 O 0.1005(5) 0.0379(18) 0.7299(9) 0.149(8) Uani 1 1 d D . . . .
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'
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'
Cd Cd 0.1185 4.6533 '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
N9 Cd1 O1 87.2(4) . .
N9 Cd1 O8 95.2(4) . .
O1 Cd1 O8 139.2(3) . .
N9 Cd1 O1 88.5(4) . 2_657
O1 Cd1 O1 74.1(3) . 2_657
O8 Cd1 O1 146.6(3) . 2_657
N9 Cd1 N10 179.8(4) . 1_565
O1 Cd1 N10 93.0(4) . 1_565
O8 Cd1 N10 84.7(4) . 1_565
O1 Cd1 N10 91.4(4) 2_657 1_565
N9 Cd1 O9 95.0(4) . .
O1 Cd1 O9 85.4(3) . .
O8 Cd1 O9 53.8(3) . .
O1 Cd1 O9 159.0(3) 2_657 .
N10 Cd1 O9 85.2(4) 1_565 .
N9 Cd1 O2 90.5(4) . 2_657
O1 Cd1 O2 127.6(3) . 2_657
O8 Cd1 O2 93.2(3) . 2_657
O1 Cd1 O2 53.5(3) 2_657 2_657
N10 Cd1 O2 89.3(4) 1_565 2_657
O9 Cd1 O2 146.9(3) . 2_657
N9 Cd1 C25 98.6(5) . .
O1 Cd1 C25 112.1(4) . .
O8 Cd1 C25 27.2(4) . .
O1 Cd1 C25 170.7(5) 2_657 .
N10 Cd1 C25 81.5(5) 1_565 .
O9 Cd1 C25 26.9(4) . .
O2 Cd1 C25 120.0(4) 2_657 .
N13 Cd2 O14 93.5(7) . .
N13 Cd2 O14 84.2(7) . 2_556
O14 Cd2 O14 177.8(7) . 2_556
N13 Cd2 O15 91.4(11) . .
O14 Cd2 O15 89.8(3) . .
O14 Cd2 O15 90.3(3) 2_556 .
N13 Cd2 O15 91.9(11) . 2_556
O14 Cd2 O15 90.3(3) . 2_556
O14 Cd2 O15 89.8(3) 2_556 2_556
O15 Cd2 O15 176.7(6) . 2_556
O13 Cd3 N11 85.6(5) . .
O13 Cd3 O23 129.5(5) . .
N11 Cd3 O23 93.1(5) . .
O13 Cd3 N12 87.1(5) . 1_565
N11 Cd3 N12 172.1(5) . 1_565
O23 Cd3 N12 93.8(6) . 1_565
O13 Cd3 O15 94.7(4) . 2_556
N11 Cd3 O15 85.7(5) . 2_556
O23 Cd3 O15 135.6(4) . 2_556
N12 Cd3 O15 91.9(5) 1_565 2_556
O13 Cd3 O16 147.4(4) . 2_556
N11 Cd3 O16 92.3(5) . 2_556
O23 Cd3 O16 83.1(4) . 2_556
N12 Cd3 O16 92.3(5) 1_565 2_556
O15 Cd3 O16 52.7(3) 2_556 2_556
O13 Cd3 O22 79.0(4) . .
N11 Cd3 O22 98.6(6) . .
O23 Cd3 O22 51.2(5) . .
N12 Cd3 O22 82.9(5) 1_565 .
O15 Cd3 O22 172.0(5) 2_556 .
O16 Cd3 O22 133.4(4) 2_556 .
O1 C1 O2 123.1(13) . .
O1 C1 C2 117.8(12) . .
O2 C1 C2 117.7(12) . .
N1 C2 C3 103.7(13) . .
N1 C2 C1 112.7(12) . .
C3 C2 C1 112.2(16) . .
N1 C2 H2A 109.4 . .
C3 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
C4 C3 C2 103.0(15) . .
C4 C3 H3A 111.2 . .
C2 C3 H3A 111.2 . .
C4 C3 H3B 111.2 . .
C2 C3 H3B 111.2 . .
H3A C3 H3B 109.1 . .
C5 C4 C3 111.6(16) . .
C5 C4 H4A 109.3 . .
C3 C4 H4A 109.3 . .
C5 C4 H4B 109.3 . .
C3 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C4 C5 N1 98.9(14) . .
C4 C5 H5A 112.0 . .
N1 C5 H5A 112.0 . .
C4 C5 H5B 112.0 . .
N1 C5 H5B 112.0 . .
H5A C5 H5B 109.7 . .
O3 C6 N1 117.6(13) . .
O3 C6 C7 121.4(16) . .
N1 C6 C7 120.9(13) . .
C8 C7 C12 118.9(16) . .
C8 C7 C6 123.2(17) . .
C12 C7 C6 117.6(14) . .
C7 C8 C9 120.1(19) . .
C7 C8 H8A 119.9 . .
C9 C8 H8A 119.9 . .
C10 C9 C8 121.5(17) . .
C10 C9 H9A 119.3 . .
C8 C9 H9A 119.3 . .
C9 C10 O4 121.1(17) . .
C9 C10 C11 121.5(16) . .
O4 C10 C11 117.3(18) . .
C12 C11 C10 113.8(18) . .
C12 C11 H11A 123.1 . .
C10 C11 H11A 123.1 . .
C7 C12 C11 124.0(17) . .
C7 C12 H12A 118.0 . .
C11 C12 H12A 118.0 . .
C14 C13 C18 123.8(15) . .
C14 C13 O4 123.4(14) . .
C18 C13 O4 112.7(17) . .
C15 C14 C13 119.3(15) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
C14 C15 C16 120.1(17) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C17 C16 C15 120.4(14) . .
C17 C16 C19 120.7(14) . .
C15 C16 C19 118.8(16) . .
C16 C17 C18 121.3(15) . .
C16 C17 H17A 119.3 . .
C18 C17 H17A 119.3 . .
C13 C18 C17 115.0(17) . .
C13 C18 H18A 122.5 . .
C17 C18 H18A 122.5 . .
O5 C19 N2 121.4(13) . .
O5 C19 C16 120.5(14) . .
N2 C19 C16 118.1(15) . .
N2 C20 C21 105.7(13) . .
N2 C20 H20A 110.6 . .
C21 C20 H20A 110.6 . .
N2 C20 H20B 110.6 . .
C21 C20 H20B 110.6 . .
H20A C20 H20B 108.7 . .
C20 C21 C22 107.0(13) . .
C20 C21 H21A 110.3 . .
C22 C21 H21A 110.3 . .
C20 C21 H21B 110.3 . .
C22 C21 H21B 110.3 . .
H21A C21 H21B 108.6 . .
C21 C22 C23 104.0(13) . .
C21 C22 H22A 111.0 . .
C23 C22 H22A 111.0 . .
C21 C22 H22B 111.0 . .
C23 C22 H22B 111.0 . .
H22A C22 H22B 109.0 . .
C22 C23 N2 107.2(11) . .
C22 C23 C24 111.7(14) . .
N2 C23 C24 109.5(13) . .
C22 C23 H23A 109.5 . .
N2 C23 H23A 109.5 . .
C24 C23 H23A 109.5 . .
O6 C24 O7 118.9(17) . .
O6 C24 C23 126.0(15) . .
O7 C24 C23 114.6(15) . .
O9 C25 O8 122.8(14) . .
O9 C25 C26 118.0(14) . .
O8 C25 C26 119.3(13) . .
O9 C25 Cd1 64.9(8) . .
O8 C25 Cd1 58.8(8) . .
C26 C25 Cd1 168.2(14) . .
N3 C26 C25 111.8(13) . .
N3 C26 C27 103.9(14) . .
C25 C26 C27 110.2(17) . .
N3 C26 H26A 110.2 . .
C25 C26 H26A 110.2 . .
C27 C26 H26A 110.2 . .
C28 C27 C26 103.4(18) . .
C28 C27 H27A 111.1 . .
C26 C27 H27A 111.1 . .
C28 C27 H27B 111.1 . .
C26 C27 H27B 111.1 . .
H27A C27 H27B 109.1 . .
C27 C28 C29 106.5(17) . .
C27 C28 H28A 110.4 . .
C29 C28 H28A 110.4 . .
C27 C28 H28B 110.4 . .
C29 C28 H28B 110.4 . .
H28A C28 H28B 108.6 . .
N3 C29 C28 103.2(16) . .
N3 C29 H29A 111.1 . .
C28 C29 H29A 111.1 . .
N3 C29 H29B 111.1 . .
C28 C29 H29B 111.1 . .
H29A C29 H29B 109.1 . .
O10 C30 N3 119.5(18) . .
O10 C30 C31 125(2) . .
N3 C30 C31 115.2(17) . .
C36 C31 C32 117.4(15) . .
C36 C31 C30 127.0(17) . .
C32 C31 C30 115.0(15) . .
C33 C32 C31 121.5(15) . .
C33 C32 H32A 119.3 . .
C31 C32 H32A 119.3 . .
C32 C33 C34 120.9(17) . .
C32 C33 H33A 119.5 . .
C34 C33 H33A 119.5 . .
O11 C34 C33 116.6(16) . .
O11 C34 C35 123.4(15) . .
C33 C34 C35 120.0(16) . .
C34 C35 C36 119.2(14) . .
C34 C35 H35A 120.4 . .
C36 C35 H35A 120.4 . .
C31 C36 C35 120.6(16) . .
C31 C36 H36A 119.7 . .
C35 C36 H36A 119.7 . .
C38 C37 C42 123.8(16) . .
C38 C37 O11 122.7(15) . .
C42 C37 O11 113.2(16) . .
C37 C38 C39 119.0(16) . .
C37 C38 H38A 120.5 . .
C39 C38 H38A 120.5 . .
C38 C39 C40 122.0(18) . .
C38 C39 H39A 119.0 . .
C40 C39 H39A 119.0 . .
C41 C40 C39 118.0(16) . .
C41 C40 C43 118.7(15) . .
C39 C40 C43 123.0(16) . .
C40 C41 C42 121.0(16) . .
C40 C41 H41A 119.5 . .
C42 C41 H41A 119.5 . .
C37 C42 C41 116.1(17) . .
C37 C42 H42A 122.0 . .
C41 C42 H42A 122.0 . .
O12 C43 N4 122.0(16) . .
O12 C43 C40 116.7(18) . .
N4 C43 C40 120.6(16) . .
N4 C44 C45 105.6(19) . .
N4 C44 H44A 110.6 . .
C45 C44 H44A 110.6 . .
N4 C44 H44B 110.6 . .
C45 C44 H44B 110.6 . .
H44A C44 H44B 108.8 . .
C46 C45 C44 108.2(18) . .
C46 C45 H45A 110.1 . .
C44 C45 H45A 110.1 . .
C46 C45 H45B 110.1 . .
C44 C45 H45B 110.1 . .
H45A C45 H45B 108.4 . .
C45 C46 C47 106.3(18) . .
C45 C46 H46A 110.5 . .
C47 C46 H46A 110.5 . .
C45 C46 H46B 110.5 . .
C47 C46 H46B 110.5 . .
H46A C46 H46B 108.7 . .
C46 C47 N4 108.3(16) . .
C46 C47 C48 116.6(19) . .
N4 C47 C48 109.5(13) . .
C46 C47 H47A 107.3 . .
N4 C47 H47A 107.3 . .
C48 C47 H47A 107.3 . .
O13 C48 O14 129.1(17) . .
O13 C48 C47 115.0(15) . .
O14 C48 C47 115.0(13) . .
O16 C49 O15 122.7(14) . .
O16 C49 C50 119.5(14) . .
O15 C49 C50 117.5(13) . .
N7 C50 C51 103.1(15) . .
N7 C50 C49 114.8(15) . .
C51 C50 C49 111.2(17) . .
N7 C50 H50A 109.2 . .
C51 C50 H50A 109.2 . .
C49 C50 H50A 109.2 . .
C52 C51 C50 104.6(19) . .
C52 C51 H51A 110.8 . .
C50 C51 H51A 110.8 . .
C52 C51 H51B 110.8 . .
C50 C51 H51B 110.8 . .
H51A C51 H51B 108.9 . .
C51 C52 C53 110(2) . .
C51 C52 H52A 109.7 . .
C53 C52 H52A 109.7 . .
C51 C52 H52B 109.7 . .
C53 C52 H52B 109.7 . .
H52A C52 H52B 108.2 . .
N7 C53 C52 103.5(17) . .
N7 C53 H53A 111.1 . .
C52 C53 H53A 111.1 . .
N7 C53 H53B 111.1 . .
C52 C53 H53B 111.1 . .
H53A C53 H53B 109.0 . .
O17 C54 N7 122.5(19) . .
O17 C54 C55 114(2) . .
N7 C54 C55 123(2) . .
C56 C55 C60 117.0(18) . .
C56 C55 C54 123.1(15) . .
C60 C55 C54 119.7(15) . .
C55 C56 C57 123.8(19) . .
C55 C56 H56A 118.1 . .
C57 C56 H56A 118.1 . .
C56 C57 C58 116.8(19) . .
C56 C57 H57A 121.6 . .
C58 C57 H57A 121.6 . .
O18 C58 C57 115.8(16) . .
O18 C58 C59 122.4(15) . .
C57 C58 C59 122(2) . .
C60 C59 C58 119.0(19) . .
C60 C59 H59A 120.5 . .
C58 C59 H59A 120.5 . .
C59 C60 C55 121.5(19) . .
C59 C60 H60A 119.2 . .
C55 C60 H60A 119.2 . .
O18 C61 C62 116.3(14) . .
O18 C61 C66 126.1(17) . .
C62 C61 C66 117.7(19) . .
C61 C62 C63 122.4(18) . .
C61 C62 H62A 118.8 . .
C63 C62 H62A 118.8 . .
C64 C63 C62 119.1(19) . .
C64 C63 H63A 120.4 . .
C62 C63 H63A 120.4 . .
C63 C64 C65 118.5(19) . .
C63 C64 C67 119.5(16) . .
C65 C64 C67 121.9(16) . .
C66 C65 C64 122(2) . .
C66 C65 H65A 119.2 . .
C64 C65 H65A 119.2 . .
C65 C66 C61 120(2) . .
C65 C66 H66A 120.0 . .
C61 C66 H66A 120.0 . .
O19 C67 N8 127(3) . .
O19 C67 C64 117(3) . .
N8 C67 C64 115(3) . .
C69 C68 N8 102(2) . .
C69 C68 H68A 111.3 . .
N8 C68 H68A 111.3 . .
C69 C68 H68B 111.3 . .
N8 C68 H68B 111.3 . .
H68A C68 H68B 109.2 . .
C68 C69 C70 104(3) . .
C68 C69 H69A 111.1 . .
C70 C69 H69A 111.1 . .
C68 C69 H69B 111.1 . .
C70 C69 H69B 111.1 . .
H69A C69 H69B 109.0 . .
C69 C70 C71 111(3) . .
C69 C70 H70A 109.4 . .
C71 C70 H70A 109.4 . .
C69 C70 H70B 109.4 . .
C71 C70 H70B 109.4 . .
H70A C70 H70B 108.0 . .
C72 C71 N8 118(2) . .
C72 C71 C70 106(3) . .
N8 C71 C70 97(2) . .
C72 C71 H71A 111.7 . .
N8 C71 H71A 111.7 . .
C70 C71 H71A 111.7 . .
O21 C72 O20 121(2) . .
O21 C72 C71 116(3) . .
O20 C72 C71 123(2) . .
O23 C73 O22 122(2) . .
O23 C73 C74 118(2) . .
O22 C73 C74 118.3(19) . .
C75 C74 N5 102.9(15) . .
C75 C74 C73 104.7(18) . .
N5 C74 C73 117.9(17) . .
C75 C74 H74A 110.3 . .
N5 C74 H74A 110.3 . .
C73 C74 H74A 110.3 . .
C76 C75 C74 106.2(17) . .
C76 C75 H75A 110.5 . .
C74 C75 H75A 110.5 . .
C76 C75 H75B 110.5 . .
C74 C75 H75B 110.5 . .
H75A C75 H75B 108.7 . .
C75 C76 C77 104.4(19) . .
C75 C76 H76A 110.9 . .
C77 C76 H76A 110.9 . .
C75 C76 H76B 110.9 . .
C77 C76 H76B 110.9 . .
H76A C76 H76B 108.9 . .
N5 C77 C76 106.6(17) . .
N5 C77 H77A 110.4 . .
C76 C77 H77A 110.4 . .
N5 C77 H77B 110.4 . .
C76 C77 H77B 110.4 . .
H77A C77 H77B 108.6 . .
O24 C78 N5 117.4(16) . .
O24 C78 C79 120(2) . .
N5 C78 C79 122(2) . .
C80 C79 C78 124.5(18) . .
C80 C79 C84 107.8(19) . .
C78 C79 C84 126.5(19) . .
C81 C80 C79 129(2) . .
C81 C80 H80A 115.7 . .
C79 C80 H80A 115.7 . .
C80 C81 C82 121(2) . .
C80 C81 H81A 119.7 . .
C82 C81 H81A 119.7 . .
C83 C82 O25 128(2) . .
C83 C82 C81 116(2) . .
O25 C82 C81 116(2) . .
C82 C83 C84 122(2) . .
C82 C83 H83A 119.2 . .
C84 C83 H83A 119.2 . .
C83 C84 C79 125(2) . .
C83 C84 H84A 117.5 . .
C79 C84 H84A 117.5 . .
C86 C85 C88 120.0 . .
C86 C85 O25 119.7(15) . .
C88 C85 O25 119.6(15) . .
C87 C86 C85 120.0 . .
C87 C86 H86A 120.0 . .
C85 C86 H86A 120.0 . .
C86 C87 C89 120.0 . .
C86 C87 H87A 120.0 . .
C89 C87 H87A 120.0 . .
C90 C89 C87 120.0 . .
C90 C89 C91 115.7(15) . .
C87 C89 C91 124.1(15) . .
C89 C90 C88 120.0 . .
C89 C90 H90A 120.0 . .
C88 C90 H90A 120.0 . .
C90 C88 C85 120.0 . .
C90 C88 H88A 120.0 . .
C85 C88 H88A 120.0 . .
O26 C91 N6 124(3) . .
O26 C91 C89 120(2) . .
N6 C91 C89 116(2) . .
C93 C92 N6 105(2) . .
C93 C92 H92A 110.7 . .
N6 C92 H92A 110.7 . .
C93 C92 H92B 110.7 . .
N6 C92 H92B 110.7 . .
H92A C92 H92B 108.8 . .
C94 C93 C92 111(3) . .
C94 C93 H93A 109.5 . .
C92 C93 H93A 109.5 . .
C94 C93 H93B 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 108.1 . .
C93 C94 C95 97(3) . .
C93 C94 H94A 112.4 . .
C95 C94 H94A 112.4 . .
C93 C94 H94B 112.4 . .
C95 C94 H94B 112.4 . .
H94A C94 H94B 110.0 . .
C94 C95 N6 116(2) . .
C94 C95 C96 113(3) . .
N6 C95 C96 109(3) . .
C94 C95 H95A 106.1 . .
N6 C95 H95A 106.1 . .
C96 C95 H95A 106.1 . .
O27 C96 O28 121(4) . .
O27 C96 C95 118(4) . .
O28 C96 C95 119(3) . .
N9 C97 C98 124.2(19) . .
N9 C97 H97A 117.9 . .
C98 C97 H97A 117.9 . .
C97 C98 C99 118.8(18) . .
C97 C98 H98A 120.6 . .
C99 C98 H98A 120.6 . .
C100 C99 C102 122(2) . .
C100 C99 C98 113.5(16) . .
C102 C99 C98 124(2) . .
C99 C100 C101 124.8(19) . .
C99 C100 H10A 117.6 . .
C101 C100 H10A 117.6 . .
C100 C101 N9 122.5(17) . .
C100 C101 H10B 118.7 . .
N9 C101 H10B 118.7 . .
C103 C102 C99 126(2) . .
C103 C102 H10C 116.8 . .
C99 C102 H10C 116.8 . .
C102 C103 C104 123(2) . .
C102 C103 H10D 118.5 . .
C104 C103 H10D 118.5 . .
C105 C104 C108 120.0(18) . .
C105 C104 C103 112.8(18) . .
C108 C104 C103 127.2(19) . .
C104 C105 C106 117.9(19) . .
C104 C105 H10E 121.1 . .
C106 C105 H10E 121.1 . .
N10 C106 C105 118.8(19) . .
N10 C106 H10F 120.6 . .
C105 C106 H10F 120.6 . .
N10 C107 C108 117.7(17) . .
N10 C107 H10G 121.1 . .
C108 C107 H10G 121.1 . .
C107 C108 C104 117.7(17) . .
C107 C108 H10H 121.1 . .
C104 C108 H10H 121.1 . .
N11 C109 C110 122.9(19) . .
N11 C109 H10I 118.6 . .
C110 C109 H10I 118.6 . .
C111 C110 C109 119.0(19) . .
C111 C110 H11B 120.5 . .
C109 C110 H11B 120.5 . .
C110 C111 C112 114.1(17) . .
C110 C111 C114 123.2(18) . .
C112 C111 C114 122.7(17) . .
C113 C112 C111 123.4(19) . .
C113 C112 H11C 118.3 . .
C111 C112 H11C 118.3 . .
N11 C113 C112 124.5(19) . .
N11 C113 H11D 117.8 . .
C112 C113 H11D 117.8 . .
C115 C114 C111 124.5(19) . .
C115 C114 H11E 117.8 . .
C111 C114 H11E 117.8 . .
C114 C115 C116 125.9(18) . .
C114 C115 H11F 117.0 . .
C116 C115 H11F 117.0 . .
C120 C116 C117 112.2(18) . .
C120 C116 C115 129.3(18) . .
C117 C116 C115 118.5(18) . .
C118 C117 C116 120.1(19) . .
C118 C117 H11G 120.0 . .
C116 C117 H11G 120.0 . .
N12 C118 C117 124.1(19) . .
N12 C118 H11H 117.9 . .
C117 C118 H11H 117.9 . .
N12 C119 C120 123(2) . .
N12 C119 H11I 118.5 . .
C120 C119 H11I 118.5 . .
C119 C120 C116 123(2) . .
C119 C120 H12B 118.5 . .
C116 C120 H12B 118.5 . .
C123 N13 C121 120.0 . .
C123 N13 Cd2 118.9(12) . .
C121 N13 Cd2 121.1(12) . .
C125 C123 N13 120.0 . .
C125 C123 H12C 120.0 . .
N13 C123 H12C 120.0 . .
C123 C125 C124 120.0 . .
C123 C125 H12D 120.0 . .
C124 C125 H12D 120.0 . .
C122 C124 C125 120.0 . .
C122 C124 C126 121.4(16) . .
C125 C124 C126 118.6(16) . .
C124 C122 C121 120.0 . .
C124 C122 H12E 120.0 . .
C121 C122 H12E 120.0 . .
C122 C121 N13 120.0 . .
C122 C121 H12F 120.0 . .
N13 C121 H12F 120.0 . .
C127 C126 C124 130(3) . .
C127 C126 H12G 114.9 . .
C124 C126 H12G 114.9 . .
C126 C127 C128 130(3) . .
C126 C127 H12J 114.9 . .
C128 C127 H12J 114.9 . .
C129 C128 C132 120.0 . .
C129 C128 C127 120.0(17) . .
C132 C128 C127 119.9(17) . .
C128 C129 C130 120.0 . .
C128 C129 H12H 120.0 . .
C130 C129 H12H 120.0 . .
C129 C130 N14 120.0 . .
C129 C130 H13A 120.0 . .
N14 C130 H13A 120.0 . .
C131 N14 C130 120.0 . .
N14 C131 C132 120.0 . .
N14 C131 H13B 120.0 . .
C132 C131 H13B 120.0 . .
C131 C132 C128 120.0 . .
C131 C132 H13C 120.0 . .
C128 C132 H13C 120.0 . .
C67 N8 C71 119(2) . .
C67 N8 C68 128(2) . .
C71 N8 C68 113(2) . .
C2 N1 C5 113.8(13) . .
C2 N1 C6 122.3(12) . .
C5 N1 C6 122.7(12) . .
C19 N2 C20 128.3(12) . .
C19 N2 C23 123.0(12) . .
C20 N2 C23 107.6(11) . .
C30 N3 C29 131.0(17) . .
C30 N3 C26 118.5(15) . .
C29 N3 C26 109.3(17) . .
C43 N4 C44 125.1(14) . .
C43 N4 C47 127.5(16) . .
C44 N4 C47 107.0(16) . .
C78 N5 C77 123.3(15) . .
C78 N5 C74 127.8(15) . .
C77 N5 C74 108.3(16) . .
C91 N6 C95 126(2) . .
C91 N6 C92 132(2) . .
C95 N6 C92 102(2) . .
C54 N7 C53 127.5(17) . .
C54 N7 C50 119.0(16) . .
C53 N7 C50 113.5(18) . .
C97 N9 C101 115.9(15) . .
C97 N9 Cd1 124.1(11) . .
C101 N9 Cd1 120.0(10) . .
C107 N10 C106 127.7(18) . .
C107 N10 Cd1 117.0(11) . 1_545
C106 N10 Cd1 115.2(12) . 1_545
C113 N11 C109 116.1(17) . .
C113 N11 Cd3 123.7(12) . .
C109 N11 Cd3 119.2(14) . .
C119 N12 C118 117.3(17) . .
C119 N12 Cd3 120.1(13) . 1_545
C118 N12 Cd3 122.0(12) . 1_545
C1 O1 Cd1 156.0(10) . .
C1 O1 Cd1 96.1(8) . 2_657
Cd1 O1 Cd1 105.6(3) . 2_657
C1 O2 Cd1 86.5(7) . 2_657
C10 O4 C13 119.9(16) . .
C24 O7 H7A 109(3) . .
C25 O8 Cd1 94.0(8) . .
C25 O9 Cd1 88.2(9) . .
C34 O11 C37 119.0(14) . .
C48 O13 Cd3 137.7(12) . .
C48 O14 Cd2 141.5(11) . .
C49 O15 Cd2 142.5(10) . .
C49 O15 Cd3 93.0(9) . 2_556
Cd2 O15 Cd3 123.8(4) . 2_556
C49 O16 Cd3 91.6(9) . 2_556
C61 O18 C58 117.4(15) . .
C72 O21 H21C 108(3) . .
C73 O22 Cd3 88.5(14) . .
C73 O23 Cd3 97.2(15) . .
C82 O25 C85 116.8(17) . .
C96 O27 H27C 113(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N9 2.260(13) .
Cd1 O1 2.310(8) .
Cd1 O8 2.344(10) .
Cd1 O1 2.362(9) 2_657
Cd1 N10 2.408(15) 1_565
Cd1 O9 2.477(10) .
Cd1 O2 2.567(9) 2_657
Cd1 C25 2.733(16) .
Cd2 N13 2.295(13) .
Cd2 O14 2.352(10) .
Cd2 O14 2.352(10) 2_556
Cd2 O15 2.353(9) .
Cd2 O15 2.353(9) 2_556
Cd3 O13 2.281(10) .
Cd3 N11 2.334(17) .
Cd3 O23 2.352(16) .
Cd3 N12 2.355(13) 1_565
Cd3 O15 2.443(10) 2_556
Cd3 O16 2.474(10) 2_556
Cd3 O22 2.506(16) .
C1 O1 1.261(15) .
C1 O2 1.269(17) .
C1 C2 1.57(2) .
C2 N1 1.388(7) .
C2 C3 1.391(7) .
C2 H2A 0.9800 .
C3 C4 1.388(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.383(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N1 1.391(7) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O3 1.266(18) .
C6 N1 1.41(2) .
C6 C7 1.48(2) .
C7 C8 1.35(2) .
C7 C12 1.35(3) .
C8 C9 1.41(2) .
C8 H8A 0.9300 .
C9 C10 1.31(3) .
C9 H9A 0.9300 .
C10 O4 1.34(2) .
C10 C11 1.45(3) .
C11 C12 1.42(2) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.36(3) .
C13 C18 1.39(2) .
C13 O4 1.396(19) .
C14 C15 1.36(2) .
C14 H14A 0.9300 .
C15 C16 1.39(2) .
C15 H15A 0.9300 .
C16 C17 1.36(3) .
C16 C19 1.548(19) .
C17 C18 1.43(2) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 O5 1.25(2) .
C19 N2 1.329(19) .
C20 N2 1.388(7) .
C20 C21 1.388(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.390(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.391(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N2 1.392(6) .
C23 C24 1.53(2) .
C23 H23A 0.9800 .
C24 O6 1.19(2) .
C24 O7 1.322(19) .
C25 O9 1.238(17) .
C25 O8 1.252(18) .
C25 C26 1.54(2) .
C26 N3 1.51(2) .
C26 C27 1.56(3) .
C26 H26A 0.9800 .
C27 C28 1.47(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.50(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N3 1.49(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 O10 1.15(2) .
C30 N3 1.35(3) .
C30 C31 1.45(2) .
C31 C36 1.42(2) .
C31 C32 1.42(3) .
C32 C33 1.37(2) .
C32 H32A 0.9300 .
C33 C34 1.38(2) .
C33 H33A 0.9300 .
C34 O11 1.34(2) .
C34 C35 1.41(2) .
C35 C36 1.42(2) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C37 C38 1.33(2) .
C37 C42 1.37(2) .
C37 O11 1.446(19) .
C38 C39 1.35(2) .
C38 H38A 0.9300 .
C39 C40 1.40(2) .
C39 H39A 0.9300 .
C40 C41 1.35(2) .
C40 C43 1.49(2) .
C41 C42 1.45(2) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C43 O12 1.29(2) .
C43 N4 1.31(2) .
C44 N4 1.383(7) .
C44 C45 1.388(7) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.380(7) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.382(7) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 N4 1.390(7) .
C47 C48 1.58(3) .
C47 H47A 0.9800 .
C48 O13 1.21(2) .
C48 O14 1.319(19) .
C49 O16 1.241(18) .
C49 O15 1.244(17) .
C49 C50 1.56(2) .
C50 N7 1.45(2) .
C50 C51 1.54(3) .
C50 H50A 0.9800 .
C51 C52 1.45(3) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.46(3) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 N7 1.44(2) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 O17 1.28(3) .
C54 N7 1.30(3) .
C54 C55 1.49(3) .
C55 C56 1.406(7) .
C55 C60 1.408(7) .
C56 C57 1.406(7) .
C56 H56A 0.9300 .
C57 C58 1.407(7) .
C57 H57A 0.9300 .
C58 O18 1.38(2) .
C58 C59 1.408(7) .
C59 C60 1.405(7) .
C59 H59A 0.9300 .
C60 H60A 0.9300 .
C61 O18 1.31(2) .
C61 C62 1.408(7) .
C61 C66 1.408(7) .
C62 C63 1.410(7) .
C62 H62A 0.9300 .
C63 C64 1.406(7) .
C63 H63A 0.9300 .
C64 C65 1.408(7) .
C64 C67 1.52(3) .
C65 C66 1.407(7) .
C65 H65A 0.9300 .
C66 H66A 0.9300 .
C67 O19 1.27(3) .
C67 N8 1.32(3) .
C68 C69 1.41(4) .
C68 N8 1.53(4) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C70 1.44(4) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.47(4) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.44(3) .
C71 N8 1.44(3) .
C71 H71A 0.9800 .
C72 O21 1.31(3) .
C72 O20 1.31(3) .
C73 O23 1.18(3) .
C73 O22 1.23(3) .
C73 C74 1.57(3) .
C74 C75 1.388(7) .
C74 N5 1.389(7) .
C74 H74A 0.9800 .
C75 C76 1.383(7) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 C77 1.386(7) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 N5 1.384(7) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 O24 1.27(3) .
C78 N5 1.37(3) .
C78 C79 1.388(7) .
C79 C80 1.38(3) .
C79 C84 1.409(7) .
C80 C81 1.30(3) .
C80 H80A 0.9300 .
C81 C82 1.39(3) .
C81 H81A 0.9300 .
C82 C83 1.31(3) .
C82 O25 1.33(3) .
C83 C84 1.39(3) .
C83 H83A 0.9300 .
C84 H84A 0.9300 .
C85 C86 1.3900 .
C85 C88 1.3900 .
C85 O25 1.439(18) .
C86 C87 1.3900 .
C86 H86A 0.9300 .
C87 C89 1.3900 .
C87 H87A 0.9300 .
C89 C90 1.3900 .
C89 C91 1.50(3) .
C90 C88 1.3900 .
C90 H90A 0.9300 .
C88 H88A 0.9300 .
C91 O26 1.17(3) .
C91 N6 1.33(3) .
C92 C93 1.379(7) .
C92 N6 1.382(7) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C93 C94 1.378(7) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C94 C95 1.380(7) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 N6 1.381(7) .
C95 C96 1.58(5) .
C95 H95A 0.9800 .
C96 O27 1.23(4) .
C96 O28 1.29(4) .
C97 N9 1.35(2) .
C97 C98 1.37(3) .
C97 H97A 0.9300 .
C98 C99 1.52(3) .
C98 H98A 0.9300 .
C99 C100 1.33(3) .
C99 C102 1.389(7) .
C100 C101 1.36(2) .
C100 H10A 0.9300 .
C101 N9 1.40(2) .
C101 H10B 0.9300 .
C102 C103 1.28(3) .
C102 H10C 0.9300 .
C103 C104 1.54(3) .
C103 H10D 0.9300 .
C104 C105 1.35(3) .
C104 C108 1.44(3) .
C105 C106 1.42(2) .
C105 H10E 0.9300 .
C106 N10 1.31(2) .
C106 H10F 0.9300 .
C107 N10 1.265(19) .
C107 C108 1.42(2) .
C107 H10G 0.9300 .
C108 H10H 0.9300 .
C109 N11 1.36(2) .
C109 C110 1.45(3) .
C109 H10I 0.9300 .
C110 C111 1.38(3) .
C110 H11B 0.9300 .
C111 C112 1.41(3) .
C111 C114 1.43(2) .
C112 C113 1.34(2) .
C112 H11C 0.9300 .
C113 N11 1.30(2) .
C113 H11D 0.9300 .
C114 C115 1.34(2) .
C114 H11E 0.9300 .
C115 C116 1.43(3) .
C115 H11F 0.9300 .
C116 C120 1.38(3) .
C116 C117 1.38(3) .
C117 C118 1.36(3) .
C117 H11G 0.9300 .
C118 N12 1.29(2) .
C118 H11H 0.9300 .
C119 N12 1.28(2) .
C119 C120 1.33(3) .
C119 H11I 0.9300 .
C120 H12B 0.9300 .
N13 C123 1.3900 .
N13 C121 1.3900 .
C123 C125 1.3900 .
C123 H12C 0.9300 .
C125 C124 1.3900 .
C125 H12D 0.9300 .
C124 C122 1.3900 .
C124 C126 1.48(4) .
C122 C121 1.3900 .
C122 H12E 0.9300 .
C121 H12F 0.9300 .
C126 C127 1.24(4) .
C126 H12G 0.9300 .
C127 C128 1.51(4) .
C127 H12J 0.9300 .
C128 C129 1.3900 .
C128 C132 1.3900 .
C129 C130 1.3900 .
C129 H12H 0.9300 .
C130 N14 1.3900 .
C130 H13A 0.9300 .
N14 C131 1.3900 .
C131 C132 1.3900 .
C131 H13B 0.9300 .
C132 H13C 0.9300 .
N10 Cd1 2.408(15) 1_545
N12 Cd3 2.355(13) 1_545
O1 Cd1 2.362(9) 2_657
O2 Cd1 2.567(9) 2_657
O7 H7A 0.94(3) .
O15 Cd3 2.443(10) 2_556
O16 Cd3 2.474(10) 2_556
O21 H21C 1.02(3) .
O27 H27C 1.03(3) .
