#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:47:01 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/69/7056930.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_7056930
loop_
_publ_author_name
'Wang, Jun-Jie'
'Zhang, Ren-Chun'
'Cao, Ya-Li'
'Li, Yan-Ang'
'Wang, Yi-Ran'
'Wang, Qing-Lun'
_publ_section_title
;
 Selective fluorescent sensing and photocatalytic properties of three MOFs
 based on naphthalene-1,4-dicarboxylic acid and
 2,4,5-tri(4-pyridyl)-imidazole
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3551
_journal_paper_doi               10.1039/C7NJ03530F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C90 H64 Cd4 N12 O18'
_chemical_formula_weight         2051.13
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-29 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                91.6837(14)
_cell_angle_beta                 107.8671(13)
_cell_angle_gamma                94.2364(12)
_cell_formula_units_Z            2
_cell_length_a                   17.0707(2)
_cell_length_b                   20.2756(3)
_cell_length_c                   20.5249(3)
_cell_measurement_reflns_used    28701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6360
_cell_measurement_theta_min      3.5780
_cell_volume                     6732.81(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
SuperNova, Dual, Cu at zero, AtlasS2
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45294
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.146
_refine_diff_density_min         -3.849
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         24048
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1466P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                20864
_reflns_number_total             24048
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c7nj03530f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7056929--7056931.cif.'
_cod_original_cell_volume        6732.81(18)
_cod_database_code               7056930
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.626978(11) 0.775356(9) 0.320809(10) 0.02467(9) Uani 1 1 d .
Cd2 Cd 0.802283(11) 0.673254(10) 0.329653(10) 0.02540(9) Uani 1 1 d .
Cd3 Cd 0.199506(10) 0.323629(9) 0.167337(9) 0.02379(9) Uani 1 1 d .
Cd4 Cd 0.377880(11) 0.220158(9) 0.184995(10) 0.02425(9) Uani 1 1 d .
C1 C 0.66256(18) 0.93159(15) 0.30414(17) 0.0429(7) Uani 1 1 d .
H1 H 0.6290 0.9203 0.2595 0.051 Uiso 1 1 calc R
C2 C 0.69004(19) 0.99737(15) 0.32190(18) 0.0474(7) Uani 1 1 d .
H2A H 0.6750 1.0291 0.2896 0.057 Uiso 1 1 calc R
C3 C 0.7398(2) 1.01583(16) 0.3874(2) 0.0461(8) Uani 1 1 d .
C4 C 0.7625(3) 0.96525(17) 0.4331(2) 0.0687(12) Uani 1 1 d .
H4 H 0.7979 0.9748 0.4773 0.082 Uiso 1 1 calc R
C5 C 0.7312(2) 0.90148(18) 0.4109(2) 0.0627(10) Uani 1 1 d .
H5 H 0.7454 0.8686 0.4420 0.075 Uiso 1 1 calc R
C6 C 0.7723(2) 1.08433(18) 0.4104(2) 0.0532(10) Uani 1 1 d .
C7 C 0.7380(2) 1.14304(17) 0.3903(2) 0.0506(10) Uani 1 1 d .
C8 C 0.8596(2) 1.16313(18) 0.4670(2) 0.0574(12) Uani 1 1 d .
C9 C 0.6587(2) 1.15892(16) 0.34222(19) 0.0428(8) Uani 1 1 d .
C10 C 0.58611(18) 1.12322(16) 0.34066(17) 0.0443(7) Uani 1 1 d .
H10 H 0.5868 1.0884 0.3693 0.053 Uiso 1 1 calc R
C11 C 0.51212(16) 1.13988(16) 0.29581(16) 0.0417(7) Uani 1 1 d .
H11 H 0.4635 1.1153 0.2947 0.050 Uiso 1 1 calc R
C12 C 0.57849(18) 1.22439(18) 0.2561(2) 0.0538(9) Uani 1 1 d .
H12 H 0.5768 1.2590 0.2271 0.065 Uiso 1 1 calc R
C13 C 0.65445(18) 1.21029(17) 0.3001(2) 0.0551(9) Uani 1 1 d .
H13 H 0.7023 1.2358 0.3009 0.066 Uiso 1 1 calc R
C14 C 0.9342(2) 1.19977(18) 0.5146(2) 0.0549(11) Uani 1 1 d .
C15 C 0.9426(3) 1.2671(2) 0.5217(4) 0.106(3) Uani 1 1 d .
H15 H 0.9003 1.2916 0.4973 0.127 Uiso 1 1 calc R
C16 C 1.0146(3) 1.2985(2) 0.5657(3) 0.087(2) Uani 1 1 d .
H16 H 1.0195 1.3446 0.5699 0.104 Uiso 1 1 calc R
C17 C 1.0691(2) 1.2023(2) 0.5942(3) 0.0606(12) Uani 1 1 d .
H17 H 1.1125 1.1793 0.6193 0.073 Uiso 1 1 calc R
C18 C 0.9997(3) 1.16674(19) 0.5503(3) 0.0688(15) Uani 1 1 d .
H18A H 0.9976 1.1209 0.5452 0.083 Uiso 1 1 calc R
C19 C 0.25384(17) 0.08851(15) 0.16262(18) 0.0439(7) Uani 1 1 d .
H19 H 0.2218 0.1189 0.1748 0.053 Uiso 1 1 calc R
C20 C 0.21922(17) 0.02457(15) 0.1428(2) 0.0480(8) Uani 1 1 d .
H20 H 0.1647 0.0129 0.1407 0.058 Uiso 1 1 calc R
C21 C 0.26641(18) -0.02226(15) 0.12616(17) 0.0361(7) Uani 1 1 d .
C22 C 0.34754(17) -0.00078(14) 0.12954(18) 0.0426(7) Uani 1 1 d .
H22 H 0.3814 -0.0301 0.1183 0.051 Uiso 1 1 calc R
C23 C 0.37646(16) 0.06369(15) 0.14946(16) 0.0403(6) Uani 1 1 d .
H23 H 0.4308 0.0769 0.1523 0.048 Uiso 1 1 calc R
C24 C 0.23101(19) -0.08979(16) 0.10237(19) 0.0408(7) Uani 1 1 d .
C25 C 0.14217(19) -0.16623(17) 0.0416(2) 0.0440(8) Uani 1 1 d .
C26 C 0.26477(19) -0.14960(15) 0.11827(19) 0.0390(7) Uani 1 1 d .
C27 C 0.0672(2) -0.20129(18) -0.0075(2) 0.0454(8) Uani 1 1 d .
C28 C 0.0066(3) -0.1672(2) -0.0477(3) 0.0772(18) Uani 1 1 d .
H28 H 0.0116 -0.1212 -0.0438 0.093 Uiso 1 1 calc R
C29 C -0.0616(3) -0.2001(2) -0.0938(3) 0.0743(16) Uani 1 1 d .
H29 H -0.1007 -0.1755 -0.1223 0.089 Uiso 1 1 calc R
C30 C -0.0168(3) -0.2988(2) -0.0589(3) 0.0732(16) Uani 1 1 d .
H30 H -0.0242 -0.3448 -0.0623 0.088 Uiso 1 1 calc R
C31 C 0.0538(3) -0.2681(2) -0.0117(3) 0.0758(16) Uani 1 1 d .
H31 H 0.0919 -0.2934 0.0171 0.091 Uiso 1 1 calc R
C32 C 0.34302(18) -0.16629(15) 0.16616(17) 0.0359(7) Uani 1 1 d .
C33 C 0.38156(17) -0.12861(16) 0.22641(17) 0.0452(7) Uani 1 1 d .
H33 H 0.3580 -0.0918 0.2378 0.054 Uiso 1 1 calc R
C34 C 0.45629(17) -0.14673(15) 0.26977(16) 0.0408(6) Uani 1 1 d .
H34 H 0.4823 -0.1209 0.3099 0.049 Uiso 1 1 calc R
C35 C 0.45431(19) -0.23542(17) 0.19979(19) 0.0518(8) Uani 1 1 d .
H35 H 0.4791 -0.2724 0.1905 0.062 Uiso 1 1 calc R
C36 C 0.37936(18) -0.22186(18) 0.15265(19) 0.0519(8) Uani 1 1 d .
H36 H 0.3547 -0.2493 0.1135 0.062 Uiso 1 1 calc R
C37 C 0.60557(19) 0.62303(16) 0.27761(18) 0.0392(7) Uani 1 1 d .
C38 C 0.54869(16) 0.56069(13) 0.25196(16) 0.0364(6) Uani 1 1 d D
C39 C 0.50048(18) 0.53946(15) 0.29058(17) 0.0512(8) Uani 1 1 d D
H39 H 0.5017 0.5648 0.3295 0.061 Uiso 1 1 calc R
C40 C 0.4496(2) 0.48068(17) 0.2730(2) 0.0545(9) Uani 1 1 d D
H40 H 0.4161 0.4683 0.2996 0.065 Uiso 1 1 calc R
C41 C 0.44746(17) 0.44041(14) 0.21731(16) 0.0366(6) Uani 1 1 d D
C44 C 0.39546(18) 0.37546(16) 0.20507(18) 0.0375(7) Uani 1 1 d .
C49 C 0.7127(2) 0.76942(16) 0.21420(16) 0.0353(6) Uani 1 1 d .
C50 C 0.72635(19) 0.75966(16) 0.14509(15) 0.0339(6) Uani 1 1 d .
C51 C 0.7170(3) 0.69848(18) 0.1158(2) 0.0586(10) Uani 1 1 d .
H51 H 0.7037 0.6629 0.1391 0.070 Uiso 1 1 calc R
C52 C 0.7266(3) 0.68601(17) 0.05110(19) 0.0560(9) Uani 1 1 d .
H52 H 0.7195 0.6428 0.0324 0.067 Uiso 1 1 calc R
C53 C 0.74654(18) 0.73737(16) 0.01553(15) 0.0345(6) Uani 1 1 d .
C54 C 0.75921(18) 0.80336(15) 0.04535(14) 0.0377(6) Uani 1 1 d .
C55 C 0.74909(19) 0.81462(16) 0.11089(15) 0.0408(6) Uani 1 1 d .
C56 C 0.75583(19) 0.71942(16) -0.05303(15) 0.0335(6) Uani 1 1 d .
C57 C 0.7631(3) 0.87921(19) 0.14180(19) 0.0685(11) Uani 1 1 d .
H57 H 0.7535 0.8866 0.1835 0.082 Uiso 1 1 calc R
C58 C 0.7906(5) 0.9315(2) 0.1110(3) 0.106(2) Uani 1 1 d .
H58 H 0.8040 0.9733 0.1334 0.127 Uiso 1 1 calc R
C59 C 0.7983(4) 0.9211(2) 0.0456(3) 0.0981(19) Uani 1 1 d .
H59 H 0.8135 0.9572 0.0237 0.118 Uiso 1 1 calc R
C60 C 0.7843(3) 0.85960(18) 0.01290(19) 0.0603(10) Uani 1 1 d .
H60 H 0.7909 0.8541 -0.0302 0.072 Uiso 1 1 calc R
C61 C 0.8902(2) 0.5873(2) 0.2833(2) 0.0528(10) Uani 1 1 d .
C62 C 0.9422(3) 0.5435(2) 0.2562(2) 0.0616(11) Uani 1 1 d .
C63 C 0.9842(4) 0.4988(3) 0.2988(3) 0.0966(19) Uani 1 1 d .
H63 H 0.9770 0.4950 0.3417 0.116 Uiso 1 1 calc R
C64 C 1.0379(4) 0.4584(3) 0.2801(3) 0.0946(19) Uani 1 1 d .
H64 H 1.0656 0.4287 0.3108 0.114 Uiso 1 1 calc R
C65 C 1.0504(3) 0.4620(2) 0.2171(2) 0.0629(11) Uani 1 1 d .
C66 C 1.0068(3) 0.5079(3) 0.1711(3) 0.0722(12) Uani 1 1 d U
C67 C 0.9513(3) 0.5471(3) 0.1903(3) 0.0732(12) Uani 1 1 d U
C68 C 1.1084(2) 0.4156(2) 0.2012(2) 0.0538(10) Uani 1 1 d .
C69 C 0.9053(4) 0.5921(4) 0.1367(3) 0.1076(18) Uani 1 1 d U
H69 H 0.8684 0.6188 0.1473 0.129 Uiso 1 1 calc R
C70 C 0.9157(5) 0.5949(4) 0.0747(3) 0.132(2) Uani 1 1 d U
H70 H 0.8845 0.6221 0.0430 0.158 Uiso 1 1 calc R
C71 C 0.9733(5) 0.5571(5) 0.0562(4) 0.139(2) Uani 1 1 d U
H71 H 0.9791 0.5591 0.0127 0.166 Uiso 1 1 calc R
C72 C 1.0204(4) 0.5175(4) 0.1034(3) 0.1146(19) Uani 1 1 d U
H72 H 1.0617 0.4961 0.0929 0.138 Uiso 1 1 calc R
C73 C 0.2914(2) 0.24187(16) 0.29117(16) 0.0380(7) Uani 1 1 d .
C74 C 0.2821(2) 0.26042(18) 0.36011(15) 0.0385(7) Uani 1 1 d .
C75 C 0.2224(2) 0.22547(19) 0.37966(17) 0.0498(8) Uani 1 1 d .
H75 H 0.1874 0.1928 0.3498 0.060 Uiso 1 1 calc R
C76 C 0.2133(2) 0.2384(2) 0.44461(18) 0.0558(9) Uani 1 1 d .
H76 H 0.1733 0.2133 0.4576 0.067 Uiso 1 1 calc R
C77 C 0.2617(2) 0.28689(16) 0.48853(15) 0.0360(6) Uani 1 1 d .
C78 C 0.3249(2) 0.32509(17) 0.47090(16) 0.0436(7) Uani 1 1 d .
C79 C 0.3355(2) 0.31065(18) 0.40621(15) 0.0448(7) Uani 1 1 d .
C80 C 0.2472(2) 0.30132(17) 0.55585(17) 0.0363(7) Uani 1 1 d .
C81 C 0.3778(3) 0.3745(2) 0.51627(19) 0.0664(11) Uani 1 1 d .
H81 H 0.3703 0.3839 0.5585 0.080 Uiso 1 1 calc R
C82 C 0.4398(4) 0.4089(3) 0.4994(3) 0.110(2) Uani 1 1 d .
H82 H 0.4755 0.4403 0.5305 0.132 Uiso 1 1 calc R
C83 C 0.4493(4) 0.3963(4) 0.4341(3) 0.120(3) Uani 1 1 d .
H83 H 0.4897 0.4215 0.4216 0.144 Uiso 1 1 calc R
C84 C 0.4004(3) 0.3477(3) 0.3890(2) 0.0776(14) Uani 1 1 d .
H84 H 0.4093 0.3388 0.3472 0.093 Uiso 1 1 calc R
C85 C 0.5241(3) 0.7686(3) 0.4336(3) 0.0860(16) Uani 1 1 d .
H85 H 0.4910 0.7333 0.4064 0.103 Uiso 1 1 calc R
C86 C 0.4420(7) 0.7527(7) 0.5117(7) 0.217(7) Uani 1 1 d .
H86A H 0.3988 0.7814 0.5084 0.325 Uiso 1 1 calc R
H86B H 0.4638 0.7403 0.5582 0.325 Uiso 1 1 calc R
H86C H 0.4202 0.7136 0.4822 0.325 Uiso 1 1 calc R
C87 C 0.5578(6) 0.8410(5) 0.5362(4) 0.122(3) Uani 1 1 d .
H87A H 0.6108 0.8463 0.5290 0.183 Uiso 1 1 calc R
H87B H 0.5648 0.8313 0.5830 0.183 Uiso 1 1 calc R
H87C H 0.5310 0.8812 0.5262 0.183 Uiso 1 1 calc R
C88 C 0.4498(5) 0.2166(7) 0.0559(5) 0.158(4) Uani 1 1 d U
H88A H 0.4414 0.2614 0.0565 0.189 Uiso 1 1 calc R
C46 C 0.5922(4) 0.5026(2) 0.0944(2) 0.298(11) Uani 1 1 d GD
H46 H 0.6246 0.5162 0.0673 0.358 Uiso 1 1 calc R
C47 C 0.5415(3) 0.4438(2) 0.07703(19) 0.305(11) Uani 1 1 d GD
H47 H 0.5399 0.4181 0.0383 0.366 Uiso 1 1 calc R
C48 C 0.4931(3) 0.42356(15) 0.11752(17) 0.139(4) Uani 1 1 d GD
H48 H 0.4591 0.3842 0.1059 0.167 Uiso 1 1 calc R
C42 C 0.49548(17) 0.46209(12) 0.17535(13) 0.0584(10) Uani 1 1 d GD
C43 C 0.54623(16) 0.52089(11) 0.19270(11) 0.0637(11) Uani 1 1 d GD
C45 C 0.5946(3) 0.54117(16) 0.1522(2) 0.175(5) Uani 1 1 d GD
H45 H 0.6286 0.5805 0.1638 0.210 Uiso 1 1 calc R
C89 C 0.4605(8) 0.1549(6) -0.0444(8) 0.182(5) Uani 1 1 d .
H89A H 0.5091 0.1313 -0.0307 0.273 Uiso 1 1 calc R
H89B H 0.4518 0.1687 -0.0902 0.273 Uiso 1 1 calc R
H89C H 0.4136 0.1265 -0.0428 0.273 Uiso 1 1 calc R
C90 C 0.5032(8) 0.2689(6) -0.0241(9) 0.232(8) Uani 1 1 d .
H90A H 0.5092 0.2585 -0.0682 0.349 Uiso 1 1 calc R
H90B H 0.5561 0.2841 0.0076 0.349 Uiso 1 1 calc R
H90C H 0.4661 0.3030 -0.0281 0.349 Uiso 1 1 calc R
N1 N 0.68177(17) 0.88338(13) 0.34781(15) 0.0395(6) Uani 1 1 d .
N2 N 0.79504(18) 1.19191(14) 0.4263(2) 0.0569(10) Uani 1 1 d .
H2B H 0.7907 1.2338 0.4236 0.068 Uiso 1 1 calc R
N3 N 0.84810(19) 1.09725(15) 0.4593(2) 0.0588(10) Uani 1 1 d .
N4 N 0.50807(15) 1.19014(14) 0.25396(15) 0.0378(6) Uani 1 1 d .
N5 N 1.07623(17) 1.26734(14) 0.60187(17) 0.0431(7) Uani 1 1 d .
N6 N 0.33047(15) 0.10906(13) 0.16516(14) 0.0349(5) Uani 1 1 d .
N7 N 0.15425(17) -0.10082(14) 0.05423(18) 0.0470(7) Uani 1 1 d .
N8 N 0.20717(16) -0.19694(13) 0.07835(17) 0.0444(7) Uani 1 1 d .
H8A H 0.2118 -0.2389 0.0771 0.053 Uiso 1 1 calc R
N9 N -0.07425(16) -0.26517(14) -0.09946(16) 0.0406(6) Uani 1 1 d .
N10 N 0.49173(15) -0.19903(14) 0.25634(15) 0.0386(6) Uani 1 1 d .
N11 N 0.5073(4) 0.7869(3) 0.4911(3) 0.0983(17) Uani 1 1 d .
N12 N 0.4706(3) 0.2108(5) 0.0003(3) 0.110(2) Uani 1 1 d .
O1 O 0.57668(15) 0.66926(11) 0.30398(14) 0.0456(6) Uani 1 1 d .
O2 O 0.67566(15) 0.62547(14) 0.26965(16) 0.0548(7) Uani 1 1 d .
O3 O 0.32725(15) 0.37492(13) 0.21711(14) 0.0468(6) Uani 1 1 d .
O4 O 0.42494(16) 0.32559(11) 0.18803(17) 0.0517(7) Uani 1 1 d .
O5 O 0.64169(18) 0.77884(18) 0.21390(15) 0.0577(7) Uani 1 1 d .
O6 O 0.77296(17) 0.76689(13) 0.26680(12) 0.0454(6) Uani 1 1 d .
O7 O 0.74255(12) 0.76053(12) -0.09960(10) 0.0351(5) Uani 1 1 d .
O8 O 0.77839(19) 0.66314(13) -0.06157(13) 0.0481(6) Uani 1 1 d .
O9 O 0.8755(2) 0.57448(17) 0.33682(19) 0.0701(9) Uani 1 1 d .
O10 O 0.8665(3) 0.6373(2) 0.2535(2) 0.0963(15) Uani 1 1 d .
O11 O 1.1303(3) 0.3701(2) 0.2380(2) 0.0892(13) Uani 1 1 d .
O12 O 1.12999(19) 0.42324(15) 0.14919(18) 0.0616(7) Uani 1 1 d .
O13 O 0.22778(18) 0.23793(12) 0.23948(12) 0.0457(6) Uani 1 1 d .
O14 O 0.3609(2) 0.22925(18) 0.28962(15) 0.0602(8) Uani 1 1 d .
O15 O 0.2234(2) 0.35537(13) 0.56709(14) 0.0555(7) Uani 1 1 d .
O16 O 0.25541(12) 0.25549(12) 0.59751(10) 0.0345(5) Uani 1 1 d .
O17 O 0.57744(19) 0.79369(17) 0.41483(15) 0.0565(7) Uani 1 1 d .
O18 O 0.4374(2) 0.2042(2) 0.09678(16) 0.0637(8) Uani 1 1 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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Cd1 O5 92.86(12) . .
O1 Cd1 N1 175.21(10) . .
O5 Cd1 N1 91.58(12) . .
O1 Cd1 O16 89.16(9) . 2_666
O5 Cd1 O16 112.53(9) . 2_666
N1 Cd1 O16 87.48(9) . 2_666
O1 Cd1 O17 93.33(11) . .
O5 Cd1 O17 161.43(12) . .
N1 Cd1 O17 82.98(11) . .
O16 Cd1 O17 85.05(9) 2_666 .
O1 Cd1 N10 86.59(10) . 1_565
O5 Cd1 N10 80.01(11) . 1_565
N1 Cd1 N10 95.95(10) . 1_565
O16 Cd1 N10 166.97(9) 2_666 1_565
O17 Cd1 N10 82.90(11) . 1_565
O2 Cd2 O10 95.20(16) . .
O2 Cd2 O6 89.07(10) . .
O10 Cd2 O6 88.31(13) . .
O2 Cd2 N5 172.22(11) . 2_776
O10 Cd2 N5 91.90(17) . 2_776
O6 Cd2 N5 87.96(10) . 2_776
O2 Cd2 O15 89.40(11) . 2_666
O10 Cd2 O15 141.29(13) . 2_666
O6 Cd2 O15 130.26(9) . 2_666
N5 Cd2 O15 87.04(12) 2_776 2_666
O2 Cd2 O9 97.05(12) . .
O10 Cd2 O9 53.76(14) . .
O6 Cd2 O9 141.90(11) . .
N5 Cd2 O9 89.71(12) 2_776 .
O15 Cd2 O9 87.53(11) 2_666 .
O2 Cd2 O16 92.40(9) . 2_666
O10 Cd2 O16 163.35(14) . 2_666
O6 Cd2 O16 77.01(8) . 2_666
N5 Cd2 O16 79.92(9) 2_776 2_666
O15 Cd2 O16 53.40(8) 2_666 2_666
O9 Cd2 O16 139.72(10) . 2_666
O2 Cd2 C61 96.63(11) . .
O10 Cd2 C61 26.81(16) . .
O6 Cd2 C61 115.07(13) . .
N5 Cd2 C61 91.15(11) 2_776 .
O15 Cd2 C61 114.48(13) 2_666 .
O9 Cd2 C61 26.95(13) . .
O16 Cd2 C61 164.93(11) 2_666 .
O3 Cd3 O13 91.48(10) . .
O3 Cd3 O8 87.78(10) . 2_665
O13 Cd3 O8 129.77(10) . 2_665
O3 Cd3 O11 99.19(15) . 1_455
O13 Cd3 O11 88.84(12) . 1_455
O8 Cd3 O11 140.78(12) 2_665 1_455
O3 Cd3 N9 170.20(11) . 2
O13 Cd3 N9 91.15(10) . 2
O8 Cd3 N9 83.28(11) 2_665 2
O11 Cd3 N9 90.30(15) 1_455 2
O3 Cd3 O12 95.61(10) . 1_455
O13 Cd3 O12 142.46(10) . 1_455
O8 Cd3 O12 87.40(10) 2_665 1_455
O11 Cd3 O12 53.64(13) 1_455 1_455
N9 Cd3 O12 88.03(11) 2 1_455
O3 Cd3 O7 91.22(8) . 2_665
O13 Cd3 O7 77.14(8) . 2_665
O8 Cd3 O7 52.69(8) 2_665 2_665
O11 Cd3 O7 162.78(14) 1_455 2_665
N9 Cd3 O7 80.17(9) 2 2_665
O12 Cd3 O7 139.23(9) 1_455 2_665
O3 Cd3 C68 99.16(11) . 1_455
O13 Cd3 C68 115.31(13) . 1_455
O8 Cd3 C68 114.35(12) 2_665 1_455
O11 Cd3 C68 26.52(15) 1_455 1_455
N9 Cd3 C68 88.24(11) 2 1_455
O12 Cd3 C68 27.15(13) 1_455 1_455
O7 Cd3 C68 163.33(10) 2_665 1_455
O4 Cd4 O14 93.77(13) . .
O4 Cd4 N6 171.28(11) . .
O14 Cd4 N6 94.94(12) . .
O4 Cd4 O7 90.46(9) . 2_665
O14 Cd4 O7 110.95(10) . 2_665
N6 Cd4 O7 86.02(8) . 2_665
O4 Cd4 O18 85.49(13) . .
O14 Cd4 O18 162.07(12) . .
N6 Cd4 O18 86.36(12) . .
O7 Cd4 O18 86.98(10) 2_665 .
O4 Cd4 N4 92.41(10) . 1_545
O14 Cd4 N4 79.98(11) . 1_545
N6 Cd4 N4 89.53(9) . 1_545
O7 Cd4 N4 168.49(9) 2_665 1_545
O18 Cd4 N4 82.15(11) . 1_545
N1 C1 C2 123.3(3) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 119.9(3) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C2 C3 C4 117.3(3) . .
C2 C3 C6 123.4(3) . .
C4 C3 C6 119.3(3) . .
C5 C4 C3 118.5(3) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
N1 C5 C4 124.5(3) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
N3 C6 C7 110.0(3) . .
N3 C6 C3 120.1(3) . .
C7 C6 C3 129.9(3) . .
N2 C7 C6 105.5(3) . .
N2 C7 C9 120.9(3) . .
C6 C7 C9 133.6(3) . .
N3 C8 N2 111.7(3) . .
N3 C8 C14 123.9(3) . .
N2 C8 C14 124.4(3) . .
C13 C9 C10 118.3(3) . .
C13 C9 C7 121.5(3) . .
C10 C9 C7 120.2(3) . .
C9 C10 C11 119.1(3) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
N4 C11 C10 122.5(3) . .
N4 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
N4 C12 C13 122.3(3) . .
N4 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C9 C13 C12 119.9(3) . .
C9 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C18 117.6(3) . .
C15 C14 C8 121.8(3) . .
C18 C14 C8 120.5(3) . .
C14 C15 C16 119.1(4) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.5 . .
N5 C16 C15 123.7(4) . .
N5 C16 H16 118.1 . .
C15 C16 H16 118.1 . .
N5 C17 C18 122.8(3) . .
N5 C17 H17 118.6 . .
C18 C17 H17 118.6 . .
C14 C18 C17 119.3(4) . .
C14 C18 H18A 120.3 . .
C17 C18 H18A 120.3 . .
N6 C19 C20 123.5(3) . .
N6 C19 H19 118.2 . .
C20 C19 H19 118.2 . .
C19 C20 C21 119.5(3) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C20 C21 C22 117.0(3) . .
C20 C21 C24 121.1(3) . .
C22 C21 C24 121.8(3) . .
C23 C22 C21 119.4(3) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
N6 C23 C22 123.5(3) . .
N6 C23 H23 118.3 . .
C22 C23 H23 118.3 . .
N7 C24 C26 109.7(3) . .
N7 C24 C21 120.3(3) . .
C26 C24 C21 129.9(3) . .
N7 C25 N8 111.7(3) . .
N7 C25 C27 124.7(3) . .
N8 C25 C27 123.6(3) . .
N8 C26 C24 105.4(3) . .
N8 C26 C32 122.3(3) . .
C24 C26 C32 132.3(3) . .
C31 C27 C28 117.1(3) . .
C31 C27 C25 121.8(3) . .
C28 C27 C25 121.0(3) . .
C27 C28 C29 120.5(4) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
N9 C29 C28 122.7(4) . .
N9 C29 H29 118.6 . .
C28 C29 H29 118.6 . .
N9 C30 C31 122.6(4) . .
N9 C30 H30 118.7 . .
C31 C30 H30 118.7 . .
C27 C31 C30 119.8(4) . .
C27 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C33 C32 C36 118.2(3) . .
C33 C32 C26 121.6(3) . .
C36 C32 C26 120.2(3) . .
C32 C33 C34 118.9(3) . .
C32 C33 H33 120.5 . .
C34 C33 H33 120.5 . .
N10 C34 C33 122.8(3) . .
N10 C34 H34 118.6 . .
C33 C34 H34 118.6 . .
N10 C35 C36 123.9(3) . .
N10 C35 H35 118.1 . .
C36 C35 H35 118.1 . .
C32 C36 C35 117.9(3) . .
C32 C36 H36 121.0 . .
C35 C36 H36 121.0 . .
O2 C37 O1 125.8(3) . .
O2 C37 C38 117.8(3) . .
O1 C37 C38 116.4(3) . .
C39 C38 C43 118.4(2) . .
C39 C38 C37 117.3(3) . .
C43 C38 C37 124.2(3) . .
C38 C39 C40 121.3(3) . .
C38 C39 H39 119.3 . .
C40 C39 H39 119.3 . .
C41 C40 C39 121.6(3) . .
C41 C40 H40 119.2 . .
C39 C40 H40 119.2 . .
C40 C41 C42 118.1(2) . .
C40 C41 C44 118.1(3) . .
C42 C41 C44 123.8(3) . .
O4 C44 O3 125.0(3) . .
O4 C44 C41 117.9(3) . .
O3 C44 C41 116.9(3) . .
O5 C49 O6 124.9(3) . .
O5 C49 C50 117.0(3) . .
O6 C49 C50 118.1(3) . .
C51 C50 C55 119.5(3) . .
C51 C50 C49 119.5(3) . .
C55 C50 C49 121.0(3) . .
C50 C51 C52 122.5(3) . .
C50 C51 H51 118.7 . .
C52 C51 H51 118.7 . .
C53 C52 C51 120.1(3) . .
C53 C52 H52 119.9 . .
C51 C52 H52 119.9 . .
C52 C53 C54 119.5(3) . .
C52 C53 C56 116.5(3) . .
C54 C53 C56 124.0(3) . .
C55 C54 C53 119.2(3) . .
C55 C54 C60 117.8(3) . .
C53 C54 C60 123.0(3) . .
C57 C55 C54 120.0(3) . .
C57 C55 C50 120.9(3) . .
C54 C55 C50 119.1(3) . .
O8 C56 O7 121.9(3) . .
O8 C56 C53 117.6(3) . .
O7 C56 C53 120.4(3) . .
C58 C57 C55 120.9(4) . .
C58 C57 H57 119.6 . .
C55 C57 H57 119.6 . .
C57 C58 C59 119.2(4) . .
C57 C58 H58 120.4 . .
C59 C58 H58 120.4 . .
C60 C59 C58 122.0(4) . .
C60 C59 H59 119.0 . .
C58 C59 H59 119.0 . .
C59 C60 C54 119.9(3) . .
C59 C60 H60 120.1 . .
C54 C60 H60 120.1 . .
O10 C61 O9 120.7(4) . .
O10 C61 C62 119.5(4) . .
O9 C61 C62 119.7(4) . .
O10 C61 Cd2 57.4(2) . .
O9 C61 Cd2 63.3(2) . .
C62 C61 Cd2 176.1(3) . .
C63 C62 C67 118.3(4) . .
C63 C62 C61 117.7(4) . .
C67 C62 C61 124.0(4) . .
C62 C63 C64 122.3(5) . .
C62 C63 H63 118.9 . .
C64 C63 H63 118.9 . .
C65 C64 C63 121.1(5) . .
C65 C64 H64 119.4 . .
C63 C64 H64 119.4 . .
C64 C65 C66 118.0(4) . .
C64 C65 C68 117.3(5) . .
C66 C65 C68 124.7(4) . .
C67 C66 C65 119.9(4) . .
C67 C66 C72 118.7(5) . .
C65 C66 C72 121.3(4) . .
C62 C67 C66 120.3(5) . .
C62 C67 C69 123.9(4) . .
C66 C67 C69 115.8(5) . .
O11 C68 O12 121.3(4) . .
O11 C68 C65 119.5(4) . .
O12 C68 C65 119.2(4) . .
O11 C68 Cd3 59.5(2) . 1_655
O12 C68 Cd3 61.9(2) . 1_655
C65 C68 Cd3 174.4(3) . 1_655
C70 C69 C67 122.6(5) . .
C70 C69 H69 118.7 . .
C67 C69 H69 118.7 . .
C69 C70 C71 121.6(6) . .
C69 C70 H70 119.2 . .
C71 C70 H70 119.2 . .
C72 C71 C70 119.2(6) . .
C72 C71 H71 120.4 . .
C70 C71 H71 120.4 . .
C71 C72 C66 121.7(5) . .
C71 C72 H72 119.2 . .
C66 C72 H72 119.2 . .
O14 C73 O13 124.3(3) . .
O14 C73 C74 117.7(3) . .
O13 C73 C74 118.0(3) . .
C75 C74 C79 119.3(3) . .
C75 C74 C73 118.1(3) . .
C79 C74 C73 122.6(3) . .
C74 C75 C76 120.6(3) . .
C74 C75 H75 119.7 . .
C76 C75 H75 119.7 . .
C77 C76 C75 121.2(3) . .
C77 C76 H76 119.4 . .
C75 C76 H76 119.4 . .
C76 C77 C78 120.7(3) . .
C76 C77 C80 119.4(3) . .
C78 C77 C80 119.8(3) . .
C81 C78 C79 119.9(3) . .
C81 C78 C77 122.1(3) . .
C79 C78 C77 118.0(3) . .
C78 C79 C74 120.1(3) . .
C78 C79 C84 118.3(3) . .
C74 C79 C84 121.6(3) . .
O15 C80 O16 122.5(3) . .
O15 C80 C77 119.4(3) . .
O16 C80 C77 117.9(3) . .
C82 C81 C78 121.1(4) . .
C82 C81 H81 119.4 . .
C78 C81 H81 119.4 . .
C81 C82 C83 119.4(4) . .
C81 C82 H82 120.3 . .
C83 C82 H82 120.3 . .
C84 C83 C82 121.4(4) . .
C84 C83 H83 119.3 . .
C82 C83 H83 119.3 . .
C83 C84 C79 119.9(4) . .
C83 C84 H84 120.1 . .
C79 C84 H84 120.1 . .
O17 C85 N11 125.3(7) . .
O17 C85 H85 117.4 . .
N11 C85 H85 117.4 . .
N11 C86 H86A 109.5 . .
N11 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
N11 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
N11 C87 H87A 109.5 . .
N11 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
N11 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
O18 C88 N12 159.3(15) . .
O18 C88 H88A 100.3 . .
N12 C88 H88A 100.3 . .
C47 C46 C45 120.0 . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C42 120.0 . .
C47 C48 H48 120.0 . .
C42 C48 H48 120.0 . .
C43 C42 C48 120.0 . .
C43 C42 C41 120.2(2) . .
C48 C42 C41 119.7(2) . .
C42 C43 C45 120.0 . .
C42 C43 C38 120.2(2) . .
C45 C43 C38 119.8(2) . .
C43 C45 C46 120.0 . .
C43 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
N12 C89 H89A 109.5 . .
N12 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
N12 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
N12 C90 H90A 109.5 . .
N12 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
N12 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C5 N1 C1 116.5(3) . .
C5 N1 Cd1 120.2(2) . .
C1 N1 Cd1 123.1(2) . .
C8 N2 C7 107.9(3) . .
C8 N2 H2B 126.1 . .
C7 N2 H2B 126.1 . .
C8 N3 C6 104.8(3) . .
C12 N4 C11 117.8(3) . .
C12 N4 Cd4 121.9(2) . 1_565
C11 N4 Cd4 120.15(19) . 1_565
C16 N5 C17 117.4(3) . .
C16 N5 Cd2 120.3(3) . 2_776
C17 N5 Cd2 122.1(2) . 2_776
C19 N6 C23 117.1(3) . .
C19 N6 Cd4 121.1(2) . .
C23 N6 Cd4 121.50(19) . .
C25 N7 C24 105.3(3) . .
C25 N8 C26 107.9(3) . .
C25 N8 H8A 126.1 . .
C26 N8 H8A 126.1 . .
C29 N9 C30 117.2(3) . .
C29 N9 Cd3 123.7(2) . 2
C30 N9 Cd3 118.6(2) . 2
C35 N10 C34 118.1(3) . .
C35 N10 Cd1 117.2(2) . 1_545
C34 N10 Cd1 124.2(2) . 1_545
C85 N11 C86 122.2(9) . .
C85 N11 C87 119.8(6) . .
C86 N11 C87 118.0(8) . .
C88 N12 C89 128.9(11) . .
C88 N12 C90 118.6(10) . .
C89 N12 C90 112.3(8) . .
C37 O1 Cd1 125.9(2) . .
C37 O2 Cd2 134.8(2) . .
C44 O3 Cd3 134.9(2) . .
C44 O4 Cd4 127.8(2) . .
C49 O5 Cd1 112.4(2) . .
C49 O6 Cd2 124.4(2) . .
C56 O7 Cd4 131.02(19) . 2_665
C56 O7 Cd3 86.04(19) . 2_665
Cd4 O7 Cd3 99.22(7) 2_665 2_665
C56 O8 Cd3 98.8(2) . 2_665
C61 O9 Cd2 89.8(3) . .
C61 O10 Cd2 95.8(3) . .
C68 O11 Cd3 94.0(3) . 1_655
C68 O12 Cd3 91.0(3) . 1_655
C73 O13 Cd3 121.0(2) . .
C73 O14 Cd4 116.5(2) . .
C80 O15 Cd2 95.5(2) . 2_666
C80 O16 Cd1 130.2(2) . 2_666
C80 O16 Cd2 88.4(2) . 2_666
Cd1 O16 Cd2 100.80(8) 2_666 2_666
C85 O17 Cd1 135.2(4) . .
C88 O18 Cd4 153.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.233(2) .
Cd1 O5 2.286(3) .
Cd1 N1 2.299(3) .
Cd1 O16 2.327(2) 2_666
Cd1 O17 2.363(3) .
Cd1 N10 2.386(2) 1_565
Cd2 O2 2.262(2) .
Cd2 O10 2.297(4) .
Cd2 O6 2.325(2) .
Cd2 N5 2.339(3) 2_776
Cd2 O15 2.372(2) 2_666
Cd2 O9 2.423(3) .
Cd2 O16 2.506(2) 2_666
Cd2 C61 2.713(4) .
Cd3 O3 2.262(2) .
Cd3 O13 2.298(2) .
Cd3 O8 2.334(3) 2_665
Cd3 O11 2.349(4) 1_455
Cd3 N9 2.370(3) 2
Cd3 O12 2.399(3) 1_455
Cd3 O7 2.603(2) 2_665
Cd3 C68 2.720(4) 1_455
Cd4 O4 2.220(2) .
Cd4 O14 2.258(3) .
Cd4 N6 2.317(3) .
Cd4 O7 2.324(2) 2_665
Cd4 O18 2.357(3) .
Cd4 N4 2.374(2) 1_545
C1 N1 1.336(4) .
C1 C2 1.381(4) .
C1 H1 0.9300 .
C2 C3 1.376(5) .
C2 H2A 0.9300 .
C3 C4 1.404(5) .
C3 C6 1.465(5) .
C4 C5 1.370(5) .
C4 H4 0.9300 .
C5 N1 1.334(4) .
C5 H5 0.9300 .
C6 N3 1.374(4) .
C6 C7 1.383(5) .
C7 N2 1.360(4) .
C7 C9 1.474(4) .
C8 N3 1.333(5) .
C8 N2 1.346(5) .
C8 C14 1.477(5) .
C9 C13 1.364(5) .
C9 C10 1.380(5) .
C10 C11 1.387(4) .
C10 H10 0.9300 .
C11 N4 1.344(4) .
C11 H11 0.9300 .
C12 N4 1.331(4) .
C12 C13 1.390(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.362(6) .
C14 C18 1.368(5) .
C15 C16 1.379(6) .
C15 H15 0.9300 .
C16 N5 1.306(5) .
C16 H16 0.9300 .
C17 N5 1.315(5) .
C17 C18 1.384(5) .
C17 H17 0.9300 .
C18 H18A 0.9300 .
C19 N6 1.328(4) .
C19 C20 1.380(4) .
C19 H19 0.9300 .
C20 C21 1.390(5) .
C20 H20 0.9300 .
C21 C22 1.401(4) .
C21 C24 1.461(4) .
C22 C23 1.367(4) .
C22 H22 0.9300 .
C23 N6 1.346(4) .
C23 H23 0.9300 .
C24 N7 1.376(4) .
C24 C26 1.386(5) .
C25 N7 1.332(5) .
C25 N8 1.343(4) .
C25 C27 1.480(4) .
C26 N8 1.371(4) .
C26 C32 1.465(4) .
C27 C31 1.353(6) .
C27 C28 1.357(5) .
C28 C29 1.367(6) .
C28 H28 0.9300 .
C29 N9 1.317(5) .
C29 H29 0.9300 .
C30 N9 1.322(5) .
C30 C31 1.385(5) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.385(4) .
C32 C36 1.386(5) .
C33 C34 1.395(4) .
C33 H33 0.9300 .
C34 N10 1.322(4) .
C34 H34 0.9300 .
C35 N10 1.313(4) .
C35 C36 1.399(4) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O2 1.254(4) .
C37 O1 1.272(4) .
C37 C38 1.511(4) .
C38 C39 1.363(5) .
C38 C43 1.428(4) .
C39 C40 1.391(4) .
C39 H39 0.9300 .
C40 C41 1.375(5) .
C40 H40 0.9300 .
C41 C42 1.417(4) .
C41 C44 1.502(4) .
C44 O4 1.249(4) .
C44 O3 1.262(4) .
C49 O5 1.239(5) .
C49 O6 1.247(4) .
C49 C50 1.516(4) .
C50 C51 1.340(5) .
C50 C55 1.426(4) .
C51 C52 1.404(5) .
C51 H51 0.9300 .
C52 C53 1.370(4) .
C52 H52 0.9300 .
C53 C54 1.428(4) .
C53 C56 1.501(4) .
C54 C55 1.422(4) .
C54 C60 1.440(4) .
C55 C57 1.409(5) .
C56 O8 1.255(4) .
C56 O7 1.266(4) .
C57 C58 1.377(6) .
C57 H57 0.9300 .
C58 C59 1.400(7) .
C58 H58 0.9300 .
C59 C60 1.368(6) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 O10 1.230(7) .
C61 O9 1.230(6) .
C61 C62 1.508(5) .
C62 C63 1.363(8) .
C62 C67 1.412(7) .
C63 C64 1.403(7) .
C63 H63 0.9300 .
C64 C65 1.377(7) .
C64 H64 0.9300 .
C65 C66 1.427(7) .
C65 C68 1.512(5) .
C66 C67 1.418(6) .
C66 C72 1.492(8) .
C67 C69 1.513(8) .
C68 O11 1.217(6) .
C68 O12 1.241(6) .
C68 Cd3 2.720(4) 1_655
C69 C70 1.340(9) .
C69 H69 0.9300 .
C70 C71 1.421(9) .
C70 H70 0.9300 .
C71 C72 1.376(9) .
C71 H71 0.9300 .
C72 H72 0.9300 .
C73 O14 1.241(5) .
C73 O13 1.260(4) .
C73 C74 1.512(4) .
C74 C75 1.365(5) .
C74 C79 1.428(5) .
C75 C76 1.408(5) .
C75 H75 0.9300 .
C76 C77 1.353(5) .
C76 H76 0.9300 .
C77 C78 1.424(4) .
C77 C80 1.501(4) .
C78 C81 1.408(5) .
C78 C79 1.419(4) .
C79 C84 1.432(5) .
C80 O15 1.236(5) .
C80 O16 1.268(4) .
C81 C82 1.362(6) .
C81 H81 0.9300 .
C82 C83 1.417(7) .
C82 H82 0.9300 .
C83 C84 1.370(6) .
C83 H83 0.9300 .
C84 H84 0.9300 .
C85 O17 1.181(6) .
C85 N11 1.346(8) .
C85 H85 0.9300 .
C86 N11 1.446(10) .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C87 N11 1.454(11) .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C88 O18 0.962(9) .
C88 N12 1.300(10) .
C88 H88A 0.9300 .
C46 C47 1.3900 .
C46 C45 1.3900 .
C46 H46 0.9300 .
C47 C48 1.3900 .
C47 H47 0.9300 .
C48 C42 1.3900 .
C48 H48 0.9300 .
C42 C43 1.3900 .
C43 C45 1.3900 .
C45 H45 0.9300 .
C89 N12 1.402(14) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 N12 1.434(14) .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
N2 H2B 0.8600 .
N4 Cd4 2.374(2) 1_565
N5 Cd2 2.339(3) 2_776
N8 H8A 0.8600 .
N9 Cd3 2.370(3) 2
N10 Cd1 2.386(2) 1_545
O7 Cd4 2.324(2) 2_665
O7 Cd3 2.603(2) 2_665
O8 Cd3 2.334(3) 2_665
O11 Cd3 2.349(4) 1_655
O12 Cd3 2.399(3) 1_655
O15 Cd2 2.372(2) 2_666
O16 Cd1 2.327(2) 2_666
O16 Cd2 2.506(2) 2_666
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_4
N1 C1 C2 C3 0.0(6) . .
C1 C2 C3 C4 2.0(6) . .
C1 C2 C3 C6 179.4(4) . .
C2 C3 C4 C5 -2.9(7) . .
C6 C3 C4 C5 179.7(4) . .
C3 C4 C5 N1 1.8(8) . .
C2 C3 C6 N3 -147.7(4) . .
C4 C3 C6 N3 29.6(7) . .
C2 C3 C6 C7 32.2(8) . .
C4 C3 C6 C7 -150.5(5) . .
N3 C6 C7 N2 1.6(6) . .
C3 C6 C7 N2 -178.3(5) . .
N3 C6 C7 C9 -178.0(5) . .
C3 C6 C7 C9 2.0(10) . .
N2 C7 C9 C13 40.8(7) . .
C6 C7 C9 C13 -139.6(6) . .
N2 C7 C9 C10 -136.8(4) . .
C6 C7 C9 C10 42.8(8) . .
C13 C9 C10 C11 1.2(6) . .
C7 C9 C10 C11 178.8(3) . .
C9 C10 C11 N4 -0.7(5) . .
C10 C9 C13 C12 -1.5(6) . .
C7 C9 C13 C12 -179.1(4) . .
N4 C12 C13 C9 1.3(7) . .
N3 C8 C14 C15 -178.7(6) . .
N2 C8 C14 C15 1.3(10) . .
N3 C8 C14 C18 5.0(9) . .
N2 C8 C14 C18 -175.1(6) . .
C18 C14 C15 C16 -2.0(11) . .
C8 C14 C15 C16 -178.4(7) . .
C14 C15 C16 N5 -0.4(13) . .
C15 C14 C18 C17 3.1(10) . .
C8 C14 C18 C17 179.6(5) . .
N5 C17 C18 C14 -2.0(10) . .
N6 C19 C20 C21 1.8(6) . .
C19 C20 C21 C22 -1.0(5) . .
C19 C20 C21 C24 -177.5(3) . .
C20 C21 C22 C23 0.8(5) . .
C24 C21 C22 C23 177.3(3) . .
C21 C22 C23 N6 -1.3(5) . .
C20 C21 C24 N7 44.6(5) . .
C22 C21 C24 N7 -131.8(4) . .
C20 C21 C24 C26 -139.0(4) . .
C22 C21 C24 C26 44.6(6) . .
N7 C24 C26 N8 0.5(5) . .
C21 C24 C26 N8 -176.2(4) . .
N7 C24 C26 C32 -178.9(4) . .
C21 C24 C26 C32 4.4(8) . .
N7 C25 C27 C31 -171.2(5) . .
N8 C25 C27 C31 9.7(8) . .
N7 C25 C27 C28 5.0(8) . .
N8 C25 C27 C28 -174.1(5) . .
C31 C27 C28 C29 -4.9(10) . .
C25 C27 C28 C29 178.7(6) . .
C27 C28 C29 N9 3.4(11) . .
C28 C27 C31 C30 4.3(9) . .
C25 C27 C31 C30 -179.3(5) . .
N9 C30 C31 C27 -2.3(11) . .
N8 C26 C32 C33 -148.7(4) . .
C24 C26 C32 C33 30.6(6) . .
N8 C26 C32 C36 29.6(6) . .
C24 C26 C32 C36 -151.1(4) . .
C36 C32 C33 C34 2.0(5) . .
C26 C32 C33 C34 -179.6(3) . .
C32 C33 C34 N10 -0.9(5) . .
C33 C32 C36 C35 -2.0(5) . .
C26 C32 C36 C35 179.7(3) . .
N10 C35 C36 C32 0.7(6) . .
O2 C37 C38 C39 142.3(3) . .
O1 C37 C38 C39 -39.4(4) . .
O2 C37 C38 C43 -33.6(4) . .
O1 C37 C38 C43 144.7(3) . .
C43 C38 C39 C40 -0.3(2) . .
C37 C38 C39 C40 -176.5(3) . .
C38 C39 C40 C41 2.1(4) . .
C39 C40 C41 C42 -3.5(5) . .
C39 C40 C41 C44 175.6(3) . .
C40 C41 C44 O4 -137.5(4) . .
C42 C41 C44 O4 41.5(5) . .
C40 C41 C44 O3 38.2(4) . .
C42 C41 C44 O3 -142.9(3) . .
O5 C49 C50 C51 -90.0(5) . .
O6 C49 C50 C51 89.4(4) . .
O5 C49 C50 C55 90.1(4) . .
O6 C49 C50 C55 -90.4(4) . .
C55 C50 C51 C52 -1.8(6) . .
C49 C50 C51 C52 178.4(4) . .
C50 C51 C52 C53 0.2(7) . .
C51 C52 C53 C54 1.4(6) . .
C51 C52 C53 C56 179.8(4) . .
C52 C53 C54 C55 -1.4(5) . .
C56 C53 C54 C55 -179.7(3) . .
C52 C53 C54 C60 176.8(4) . .
C56 C53 C54 C60 -1.5(5) . .
C53 C54 C55 C57 178.6(4) . .
C60 C54 C55 C57 0.3(5) . .
C53 C54 C55 C50 -0.1(5) . .
C60 C54 C55 C50 -178.4(3) . .
C51 C50 C55 C57 -177.1(4) . .
C49 C50 C55 C57 2.8(5) . .
C51 C50 C55 C54 1.7(5) . .
C49 C50 C55 C54 -178.4(3) . .
C52 C53 C56 O8 -28.4(5) . .
C54 C53 C56 O8 149.9(3) . .
C52 C53 C56 O7 152.7(3) . .
C54 C53 C56 O7 -28.9(5) . .
C54 C55 C57 C58 -3.4(7) . .
C50 C55 C57 C58 175.4(5) . .
C55 C57 C58 C59 5.2(10) . .
C57 C58 C59 C60 -4.2(11) . .
C58 C59 C60 C54 1.2(10) . .
C55 C54 C60 C59 0.7(7) . .
C53 C54 C60 C59 -177.5(5) . .
O2 Cd2 C61 O10 88.4(4) . .
O6 Cd2 C61 O10 -3.7(4) . .
N5 Cd2 C61 O10 -91.9(4) 2_776 .
O15 Cd2 C61 O10 -179.2(4) 2_666 .
O9 Cd2 C61 O10 -179.0(5) . .
O16 Cd2 C61 O10 -145.1(4) 2_666 .
O2 Cd2 C61 O9 -92.5(3) . .
O10 Cd2 C61 O9 179.0(5) . .
O6 Cd2 C61 O9 175.4(3) . .
N5 Cd2 C61 O9 87.1(3) 2_776 .
O15 Cd2 C61 O9 -0.2(3) 2_666 .
O16 Cd2 C61 O9 33.9(6) 2_666 .
O2 Cd2 C61 C62 128(5) . .
O10 Cd2 C61 C62 39(5) . .
O6 Cd2 C61 C62 36(5) . .
N5 Cd2 C61 C62 -53(5) 2_776 .
O15 Cd2 C61 C62 -140(5) 2_666 .
O9 Cd2 C61 C62 -140(5) . .
O16 Cd2 C61 C62 -106(5) 2_666 .
O10 C61 C62 C63 163.8(6) . .
O9 C61 C62 C63 -12.4(7) . .
Cd2 C61 C62 C63 126(5) . .
O10 C61 C62 C67 -14.8(7) . .
O9 C61 C62 C67 169.0(5) . .
Cd2 C61 C62 C67 -53(5) . .
C67 C62 C63 C64 2.3(10) . .
C61 C62 C63 C64 -176.3(6) . .
C62 C63 C64 C65 -0.3(12) . .
C63 C64 C65 C66 -0.3(10) . .
C63 C64 C65 C68 -179.0(6) . .
C64 C65 C66 C67 -1.3(9) . .
C68 C65 C66 C67 177.3(5) . .
C64 C65 C66 C72 176.6(6) . .
C68 C65 C66 C72 -4.8(9) . .
C63 C62 C67 C66 -3.8(9) . .
C61 C62 C67 C66 174.7(5) . .
C63 C62 C67 C69 177.1(6) . .
C61 C62 C67 C69 -4.4(9) . .
C65 C66 C67 C62 3.4(9) . .
C72 C66 C67 C62 -174.5(6) . .
C65 C66 C67 C69 -177.5(5) . .
C72 C66 C67 C69 4.6(9) . .
C64 C65 C68 O11 12.5(8) . .
C66 C65 C68 O11 -166.2(5) . .
C64 C65 C68 O12 -170.4(5) . .
C66 C65 C68 O12 11.0(7) . .
C64 C65 C68 Cd3 90(4) . 1_655
C66 C65 C68 Cd3 -88(4) . 1_655
C62 C67 C69 C70 179.4(7) . .
C66 C67 C69 C70 0.3(11) . .
C67 C69 C70 C71 -2.3(15) . .
C69 C70 C71 C72 -1.0(16) . .
C70 C71 C72 C66 6.2(14) . .
C67 C66 C72 C71 -8.1(12) . .
C65 C66 C72 C71 174.0(8) . .
O14 C73 C74 C75 -126.2(4) . .
O13 C73 C74 C75 51.4(4) . .
O14 C73 C74 C79 51.0(5) . .
O13 C73 C74 C79 -131.5(3) . .
C79 C74 C75 C76 -0.2(6) . .
C73 C74 C75 C76 177.1(4) . .
C74 C75 C76 C77 1.9(7) . .
C75 C76 C77 C78 -1.7(6) . .
C75 C76 C77 C80 177.0(4) . .
C76 C77 C78 C81 -178.1(4) . .
C80 C77 C78 C81 3.2(5) . .
C76 C77 C78 C79 -0.2(5) . .
C80 C77 C78 C79 -178.8(3) . .
C81 C78 C79 C74 179.8(4) . .
C77 C78 C79 C74 1.8(5) . .
C81 C78 C79 C84 -0.3(6) . .
C77 C78 C79 C84 -178.3(4) . .
C75 C74 C79 C78 -1.6(5) . .
C73 C74 C79 C78 -178.7(3) . .
C75 C74 C79 C84 178.5(4) . .
C73 C74 C79 C84 1.4(6) . .
C76 C77 C80 O15 -114.5(4) . .
C78 C77 C80 O15 64.2(5) . .
C76 C77 C80 O16 61.5(5) . .
C78 C77 C80 O16 -119.8(3) . .
C79 C78 C81 C82 -0.4(8) . .
C77 C78 C81 C82 177.6(5) . .
C78 C81 C82 C83 2.3(11) . .
C81 C82 C83 C84 -3.7(13) . .
C82 C83 C84 C79 3.0(12) . .
C78 C79 C84 C83 -1.0(8) . .
C74 C79 C84 C83 178.9(6) . .
C45 C46 C47 C48 0.0 . .
C46 C47 C48 C42 0.0 . .
C47 C48 C42 C43 0.0 . .
C47 C48 C42 C41 -178.6(3) . .
C40 C41 C42 C43 3.2(4) . .
C44 C41 C42 C43 -175.7(3) . .
C40 C41 C42 C48 -178.2(2) . .
C44 C41 C42 C48 2.8(3) . .
C48 C42 C43 C45 0.0 . .
C41 C42 C43 C45 178.6(3) . .
C48 C42 C43 C38 179.83(9) . .
C41 C42 C43 C38 -1.6(3) . .
C39 C38 C43 C42 0.13(13) . .
C37 C38 C43 C42 176.0(3) . .
C39 C38 C43 C45 179.96(13) . .
C37 C38 C43 C45 -4.2(3) . .
C42 C43 C45 C46 0.0 . .
C38 C43 C45 C46 -179.83(9) . .
C47 C46 C45 C43 0.0 . .
C4 C5 N1 C1 0.2(7) . .
C4 C5 N1 Cd1 -175.6(4) . .
C2 C1 N1 C5 -1.2(5) . .
C2 C1 N1 Cd1 174.6(3) . .
O1 Cd1 N1 C5 15.7(13) . .
O5 Cd1 N1 C5 -142.3(3) . .
O16 Cd1 N1 C5 -29.8(3) 2_666 .
O17 Cd1 N1 C5 55.5(3) . .
N10 Cd1 N1 C5 137.6(3) 1_565 .
O1 Cd1 N1 C1 -159.9(11) . .
O5 Cd1 N1 C1 42.1(3) . .
O16 Cd1 N1 C1 154.6(3) 2_666 .
O17 Cd1 N1 C1 -120.0(3) . .
N10 Cd1 N1 C1 -38.0(3) 1_565 .
N3 C8 N2 C7 0.4(6) . .
C14 C8 N2 C7 -179.6(5) . .
C6 C7 N2 C8 -1.2(6) . .
C9 C7 N2 C8 178.5(5) . .
N2 C8 N3 C6 0.6(6) . .
C14 C8 N3 C6 -179.4(5) . .
C7 C6 N3 C8 -1.4(6) . .
C3 C6 N3 C8 178.6(5) . .
C13 C12 N4 C11 -0.7(6) . .
C13 C12 N4 Cd4 175.0(3) . 1_565
C10 C11 N4 C12 0.4(5) . .
C10 C11 N4 Cd4 -175.4(3) . 1_565
C15 C16 N5 C17 1.6(11) . .
C15 C16 N5 Cd2 176.8(6) . 2_776
C18 C17 N5 C16 -0.3(9) . .
C18 C17 N5 Cd2 -175.5(5) . 2_776
C20 C19 N6 C23 -2.2(5) . .
C20 C19 N6 Cd4 171.8(3) . .
C22 C23 N6 C19 1.9(5) . .
C22 C23 N6 Cd4 -172.1(3) . .
O4 Cd4 N6 C19 -115.6(6) . .
O14 Cd4 N6 C19 61.6(3) . .
O7 Cd4 N6 C19 -49.1(3) 2_665 .
O18 Cd4 N6 C19 -136.4(3) . .
N4 Cd4 N6 C19 141.5(3) 1_545 .
O4 Cd4 N6 C23 58.2(7) . .
O14 Cd4 N6 C23 -124.7(2) . .
O7 Cd4 N6 C23 124.6(2) 2_665 .
O18 Cd4 N6 C23 37.4(2) . .
N4 Cd4 N6 C23 -44.8(2) 1_545 .
N8 C25 N7 C24 -0.7(5) . .
C27 C25 N7 C24 -179.9(4) . .
C26 C24 N7 C25 0.1(5) . .
C21 C24 N7 C25 177.1(4) . .
N7 C25 N8 C26 1.0(5) . .
C27 C25 N8 C26 -179.8(4) . .
C24 C26 N8 C25 -0.9(5) . .
C32 C26 N8 C25 178.6(4) . .
C28 C29 N9 C30 -1.1(9) . .
C28 C29 N9 Cd3 171.2(5) . 2
C31 C30 N9 C29 0.5(9) . .
C31 C30 N9 Cd3 -172.1(5) . 2
C36 C35 N10 C34 0.4(6) . .
C36 C35 N10 Cd1 -172.4(3) . 1_545
C33 C34 N10 C35 -0.4(5) . .
C33 C34 N10 Cd1 171.9(2) . 1_545
O17 C85 N11 C86 -178.5(8) . .
O17 C85 N11 C87 -1.0(10) . .
O18 C88 N12 C89 28(3) . .
O18 C88 N12 C90 -157(3) . .
O2 C37 O1 Cd1 15.8(5) . .
C38 C37 O1 Cd1 -162.4(2) . .
O5 Cd1 O1 C37 45.1(3) . .
N1 Cd1 O1 C37 -112.9(12) . .
O16 Cd1 O1 C37 -67.4(3) 2_666 .
O17 Cd1 O1 C37 -152.4(3) . .
N10 Cd1 O1 C37 124.9(3) 1_565 .
O1 C37 O2 Cd2 34.8(6) . .
C38 C37 O2 Cd2 -147.1(3) . .
O10 Cd2 O2 C37 -179.1(4) . .
O6 Cd2 O2 C37 -90.9(4) . .
N5 Cd2 O2 C37 -23.3(11) 2_776 .
O15 Cd2 O2 C37 39.4(4) 2_666 .
O9 Cd2 O2 C37 126.8(4) . .
O16 Cd2 O2 C37 -13.9(4) 2_666 .
C61 Cd2 O2 C37 154.0(4) . .
O4 C44 O3 Cd3 -42.2(5) . .
C41 C44 O3 Cd3 142.5(3) . .
O13 Cd3 O3 C44 93.5(3) . .
O8 Cd3 O3 C44 -36.2(3) 2_665 .
O11 Cd3 O3 C44 -177.4(3) 1_455 .
N9 Cd3 O3 C44 -12.0(8) 2 .
O12 Cd3 O3 C44 -123.4(3) 1_455 .
O7 Cd3 O3 C44 16.4(3) 2_665 .
C68 Cd3 O3 C44 -150.5(3) 1_455 .
O3 C44 O4 Cd4 -7.9(5) . .
C41 C44 O4 Cd4 167.4(2) . .
O14 Cd4 O4 C44 -46.8(3) . .
N6 Cd4 O4 C44 130.4(6) . .
O7 Cd4 O4 C44 64.2(3) 2_665 .
O18 Cd4 O4 C44 151.2(3) . .
N4 Cd4 O4 C44 -126.9(3) 1_545 .
O6 C49 O5 Cd1 -8.9(5) . .
C50 C49 O5 Cd1 170.5(2) . .
O1 Cd1 O5 C49 -96.1(3) . .
N1 Cd1 O5 C49 82.1(3) . .
O16 Cd1 O5 C49 -5.8(3) 2_666 .
O17 Cd1 O5 C49 154.6(3) . .
N10 Cd1 O5 C49 177.9(3) 1_565 .
O5 C49 O6 Cd2 82.6(4) . .
C50 C49 O6 Cd2 -96.8(3) . .
O2 Cd2 O6 C49 -11.6(3) . .
O10 Cd2 O6 C49 83.6(3) . .
N5 Cd2 O6 C49 175.6(3) 2_776 .
O15 Cd2 O6 C49 -100.1(3) 2_666 .
O9 Cd2 O6 C49 88.6(3) . .
O16 Cd2 O6 C49 -104.3(3) 2_666 .
C61 Cd2 O6 C49 85.2(3) . .
O8 C56 O7 Cd4 91.9(4) . 2_665
C53 C56 O7 Cd4 -89.3(3) . 2_665
O8 C56 O7 Cd3 -6.9(3) . 2_665
C53 C56 O7 Cd3 171.9(3) . 2_665
O7 C56 O8 Cd3 7.7(3) . 2_665
C53 C56 O8 Cd3 -171.1(2) . 2_665
O10 C61 O9 Cd2 0.9(5) . .
C62 C61 O9 Cd2 177.1(3) . .
O2 Cd2 O9 C61 90.8(3) . .
O10 Cd2 O9 C61 -0.5(3) . .
O6 Cd2 O9 C61 -6.8(4) . .
N5 Cd2 O9 C61 -93.1(3) 2_776 .
O15 Cd2 O9 C61 179.9(3) 2_666 .
O16 Cd2 O9 C61 -167.0(2) 2_666 .
O9 C61 O10 Cd2 -1.0(5) . .
C62 C61 O10 Cd2 -177.1(3) . .
O2 Cd2 O10 C61 -94.4(4) . .
O6 Cd2 O10 C61 176.7(4) . .
N5 Cd2 O10 C61 88.8(4) 2_776 .
O15 Cd2 O10 C61 1.2(5) 2_666 .
O9 Cd2 O10 C61 0.5(3) . .
O16 Cd2 O10 C61 148.8(3) 2_666 .
O12 C68 O11 Cd3 -3.4(5) . 1_655
C65 C68 O11 Cd3 173.7(3) . 1_655
O11 C68 O12 Cd3 3.4(5) . 1_655
C65 C68 O12 Cd3 -173.8(4) . 1_655
O14 C73 O13 Cd3 -83.7(4) . .
C74 C73 O13 Cd3 98.9(3) . .
O3 Cd3 O13 C73 11.4(3) . .
O8 Cd3 O13 C73 99.7(3) 2_665 .
O11 Cd3 O13 C73 -87.8(3) 1_455 .
N9 Cd3 O13 C73 -178.1(3) 2 .
O12 Cd3 O13 C73 -89.8(3) 1_455 .
O7 Cd3 O13 C73 102.3(3) 2_665 .
C68 Cd3 O13 C73 -89.5(3) 1_455 .
O13 C73 O14 Cd4 13.4(5) . .
C74 C73 O14 Cd4 -169.2(2) . .
O4 Cd4 O14 C73 93.2(3) . .
N6 Cd4 O14 C73 -86.3(3) . .
O7 Cd4 O14 C73 1.3(3) 2_665 .
O18 Cd4 O14 C73 -179.8(4) . .
N4 Cd4 O14 C73 -175.0(3) 1_545 .
O16 C80 O15 Cd2 -4.4(4) . 2_666
C77 C80 O15 Cd2 171.4(3) . 2_666
O15 C80 O16 Cd1 -98.7(4) . 2_666
C77 C80 O16 Cd1 85.5(4) . 2_666
O15 C80 O16 Cd2 4.2(4) . 2_666
C77 C80 O16 Cd2 -171.7(3) . 2_666
N11 C85 O17 Cd1 178.6(4) . .
O1 Cd1 O17 C85 -23.5(5) . .
O5 Cd1 O17 C85 85.7(6) . .
N1 Cd1 O17 C85 159.5(5) . .
O16 Cd1 O17 C85 -112.4(5) 2_666 .
N10 Cd1 O17 C85 62.6(5) 1_565 .
N12 C88 O18 Cd4 -160.6(15) . .
O4 Cd4 O18 C88 -42.3(16) . .
O14 Cd4 O18 C88 -130.6(15) . .
N6 Cd4 O18 C88 134.6(16) . .
O7 Cd4 O18 C88 48.4(16) 2_665 .
N4 Cd4 O18 C88 -135.4(16) 1_545 .
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
1 0.000 -0.001 0.004 3292.5 1628.6
