#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214959.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_7214959
loop_
_publ_author_name
'Gao, Jia-Zhen'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Ten new coordination polymers based on
 3-carboxy-1-(4′-carboxybenzyl)-2-oxidopyridinium and different
 N-donor ligands: syntheses, structures, and photoluminescent properties
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8173
_journal_paper_doi               10.1039/c2ce25953b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C95 H90 Cd5 N15 O30'
_chemical_formula_sum            'C95 H90 Cd5 N15 O30'
_chemical_formula_weight         2483.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                92.071(3)
_cell_angle_beta                 90.977(3)
_cell_angle_gamma                103.047(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5330(6)
_cell_length_b                   14.2920(6)
_cell_length_c                   29.3170(8)
_cell_measurement_reflns_used    9455
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1546
_cell_measurement_theta_min      2.7763
_cell_volume                     4702.9(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30172
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2490
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         16559
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+5.4886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                9790
_reflns_number_total             16559
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce25953b.txt
_cod_data_source_block           Compound-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7214959
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 -0.09738(4) 1.25428(3) 1.154029(13) 0.03003(12) Uani 1 1 d U
Cd2 Cd -0.11828(4) 0.63924(3) 0.955682(14) 0.03394(13) Uani 1 1 d U
Cd3 Cd -0.13759(4) 0.03240(3) 0.754457(13) 0.02897(12) Uani 1 1 d U
Cd4 Cd 0.10474(4) 0.14417(3) 0.648289(13) 0.03281(12) Uani 1 1 d U
Cd5 Cd 0.12833(4) -0.44249(3) 0.448153(14) 0.03439(13) Uani 1 1 d U
C1 C -0.2381(5) 1.1032(5) 1.1050(2) 0.0372(15) Uani 1 1 d .
C2 C -0.3022(5) 1.0201(4) 1.0741(2) 0.0337(14) Uani 1 1 d .
C3 C -0.3356(6) 0.9280(4) 1.0894(2) 0.0462(17) Uani 1 1 d .
H3 H -0.3216 0.9164 1.1197 0.055 Uiso 1 1 calc R
C4 C -0.3904(6) 0.8522(4) 1.0595(2) 0.0474(18) Uani 1 1 d .
H4 H -0.4139 0.7906 1.0703 0.057 Uiso 1 1 calc R
C5 C -0.4104(5) 0.8675(4) 1.0136(2) 0.0352(15) Uani 1 1 d .
C6 C -0.3759(6) 0.9599(4) 0.9988(2) 0.0405(16) Uani 1 1 d .
H6 H -0.3878 0.9718 0.9683 0.049 Uiso 1 1 calc R
C7 C -0.3232(5) 1.0359(4) 1.0290(2) 0.0370(15) Uani 1 1 d .
H7 H -0.3021 1.0979 1.0186 0.044 Uiso 1 1 calc R
C8 C -0.4687(6) 0.7847(4) 0.9812(2) 0.0481(19) Uani 1 1 d .
H8A H -0.4605 0.7246 0.9938 0.058 Uiso 1 1 calc R
H8B H -0.5529 0.7831 0.9779 0.058 Uiso 1 1 calc R
C9 C -0.3032(5) 0.7726(4) 0.93199(19) 0.0276(13) Uani 1 1 d .
C10 C -0.2459(5) 0.7945(4) 0.88925(19) 0.0298(13) Uani 1 1 d .
C11 C -0.3032(5) 0.8308(4) 0.8556(2) 0.0353(15) Uani 1 1 d .
H11 H -0.2660 0.8439 0.8279 0.042 Uiso 1 1 calc R
C12 C -0.4156(6) 0.8490(5) 0.8613(2) 0.0470(17) Uani 1 1 d .
H12 H -0.4535 0.8736 0.8378 0.056 Uiso 1 1 calc R
C13 C -0.4685(5) 0.8302(5) 0.9016(2) 0.0478(19) Uani 1 1 d .
H13 H -0.5437 0.8421 0.9059 0.057 Uiso 1 1 calc R
C14 C -0.1232(5) 0.7800(4) 0.88177(19) 0.0281(12) Uani 1 1 d U
C15 C -0.0140(5) 1.2394(4) 1.25769(18) 0.0306(14) Uani 1 1 d .
H15 H 0.0424 1.2064 1.2477 0.037 Uiso 1 1 calc R
C16 C -0.1548(6) 1.3141(5) 1.2583(2) 0.0426(16) Uani 1 1 d .
H16 H -0.2154 1.3425 1.2485 0.051 Uiso 1 1 calc R
C17 C -0.1196(6) 1.3113(5) 1.3019(2) 0.0473(18) Uani 1 1 d .
H17 H -0.1501 1.3373 1.3273 0.057 Uiso 1 1 calc R
C18 C 0.0419(6) 1.2423(5) 1.34000(19) 0.0431(17) Uani 1 1 d .
H18A H 0.1046 1.2989 1.3474 0.052 Uiso 1 1 calc R
H18B H 0.0795 1.1905 1.3310 0.052 Uiso 1 1 calc R
C19 C -0.0288(6) 1.2150(5) 1.3821(2) 0.0423(16) Uani 1 1 d .
H19A H -0.0930 1.1594 1.3748 0.051 Uiso 1 1 calc R
H19B H -0.0640 1.2676 1.3921 0.051 Uiso 1 1 calc R
C20 C 0.0478(6) 1.1920(5) 1.42039(19) 0.0433(17) Uani 1 1 d .
H20A H 0.0823 1.1388 1.4107 0.052 Uiso 1 1 calc R
H20B H 0.1124 1.2473 1.4277 0.052 Uiso 1 1 calc R
C21 C -0.0244(6) 1.1661(5) 1.4620(2) 0.0475(18) Uani 1 1 d .
H21A H -0.0591 1.2194 1.4713 0.057 Uiso 1 1 calc R
H21B H -0.0890 1.1110 1.4544 0.057 Uiso 1 1 calc R
C22 C 0.0292(6) 1.1639(4) 1.5448(2) 0.0381(15) Uani 1 1 d .
H22 H -0.0276 1.1965 1.5547 0.046 Uiso 1 1 calc R
C23 C 0.1702(6) 1.0877(4) 1.5439(2) 0.0428(16) Uani 1 1 d .
H23 H 0.2301 1.0583 1.5536 0.051 Uiso 1 1 calc R
C24 C 0.1359(7) 1.0934(5) 1.5002(2) 0.0498(19) Uani 1 1 d .
H24 H 0.1667 1.0684 1.4746 0.060 Uiso 1 1 calc R
C25 C -0.2619(6) 0.4870(5) 0.9061(2) 0.0434(17) Uani 1 1 d .
C26 C -0.3253(5) 0.4098(4) 0.8720(2) 0.0374(15) Uani 1 1 d .
C27 C -0.3681(7) 0.3148(5) 0.8837(3) 0.055(2) Uani 1 1 d .
H27 H -0.3623 0.2980 0.9138 0.066 Uiso 1 1 calc R
C28 C -0.4194(6) 0.2452(4) 0.8507(2) 0.0473(17) Uani 1 1 d U
H28 H -0.4487 0.1824 0.8592 0.057 Uiso 1 1 calc R
C29 C -0.4279(6) 0.2670(5) 0.8057(2) 0.0449(15) Uani 1 1 d U
C30 C -0.3858(5) 0.3621(4) 0.7940(2) 0.0381(15) Uani 1 1 d .
H30 H -0.3914 0.3787 0.7638 0.046 Uiso 1 1 calc R
C31 C -0.3357(5) 0.4320(4) 0.8269(2) 0.0343(14) Uani 1 1 d .
H31 H -0.3086 0.4951 0.8185 0.041 Uiso 1 1 calc R
C32 C -0.4836(5) 0.1899(5) 0.7697(3) 0.055(2) Uani 1 1 d .
H32A H -0.4838 0.1271 0.7813 0.066 Uiso 1 1 calc R
H32B H -0.5656 0.1931 0.7639 0.066 Uiso 1 1 calc R
C33 C -0.4603(7) 0.2438(5) 0.6912(3) 0.060(2) Uani 1 1 d .
H33 H -0.5338 0.2599 0.6931 0.072 Uiso 1 1 calc R
C34 C -0.3985(7) 0.2629(5) 0.6533(3) 0.059(2) Uani 1 1 d .
H34 H -0.4281 0.2919 0.6293 0.071 Uiso 1 1 calc R
C35 C -0.2883(6) 0.2384(4) 0.6506(2) 0.0421(16) Uani 1 1 d .
H35 H -0.2448 0.2506 0.6242 0.050 Uiso 1 1 calc R
C36 C -0.2432(5) 0.1969(4) 0.6858(2) 0.0324(14) Uani 1 1 d .
C37 C -0.3092(5) 0.1732(4) 0.7267(2) 0.0339(15) Uani 1 1 d .
C38 C -0.1192(5) 0.1791(4) 0.6822(2) 0.0351(15) Uani 1 1 d .
C39 C 0.2376(5) 0.2959(5) 0.6986(2) 0.0441(17) Uani 1 1 d .
C40 C 0.2996(5) 0.3782(4) 0.7291(2) 0.0370(15) Uani 1 1 d .
C41 C 0.3368(6) 0.4696(5) 0.7132(2) 0.0495(18) Uani 1 1 d .
H41 H 0.3269 0.4805 0.6825 0.059 Uiso 1 1 calc R
C42 C 0.3888(6) 0.5447(5) 0.7432(3) 0.053(2) Uani 1 1 d .
H42 H 0.4163 0.6057 0.7321 0.063 Uiso 1 1 calc R
C43 C 0.4008(5) 0.5310(4) 0.7892(2) 0.0414(17) Uani 1 1 d .
C44 C 0.3648(5) 0.4397(4) 0.8052(2) 0.0413(16) Uani 1 1 d .
H44 H 0.3749 0.4290 0.8360 0.050 Uiso 1 1 calc R
C45 C 0.3135(5) 0.3642(4) 0.7751(2) 0.0368(15) Uani 1 1 d .
H45 H 0.2878 0.3029 0.7861 0.044 Uiso 1 1 calc R
C46 C 0.4566(5) 0.6145(5) 0.8216(2) 0.052(2) Uani 1 1 d .
H46A H 0.5413 0.6180 0.8250 0.063 Uiso 1 1 calc R
H46B H 0.4464 0.6741 0.8091 0.063 Uiso 1 1 calc R
C47 C 0.4583(6) 0.5688(5) 0.9013(3) 0.0512(19) Uani 1 1 d .
H47 H 0.5353 0.5604 0.8974 0.061 Uiso 1 1 calc R
C48 C 0.4050(7) 0.5472(5) 0.9407(3) 0.060(2) Uani 1 1 d .
H48 H 0.4436 0.5227 0.9640 0.072 Uiso 1 1 calc R
C49 C 0.2884(6) 0.5620(4) 0.9465(2) 0.0445(17) Uani 1 1 d .
H49 H 0.2515 0.5482 0.9742 0.053 Uiso 1 1 calc R
C50 C 0.2292(5) 0.5960(4) 0.9124(2) 0.0319(14) Uani 1 1 d .
C51 C 0.2868(5) 0.6205(4) 0.8701(2) 0.0306(14) Uani 1 1 d .
C52 C 0.1031(5) 0.6051(4) 0.9187(2) 0.0328(14) Uani 1 1 d .
C53 C 0.0886(5) -0.0033(4) 0.71966(19) 0.0259(13) Uani 1 1 d .
C54 C 0.2147(5) -0.0132(4) 0.71749(18) 0.0271(13) Uani 1 1 d .
C55 C 0.2637(6) -0.0502(4) 0.7526(2) 0.0404(16) Uani 1 1 d .
H55 H 0.2188 -0.0655 0.7785 0.048 Uiso 1 1 calc R
C56 C 0.3786(6) -0.0667(5) 0.7521(3) 0.0539(19) Uani 1 1 d .
H56 H 0.4100 -0.0924 0.7769 0.065 Uiso 1 1 calc R
C57 C 0.4425(6) -0.0437(5) 0.7141(3) 0.057(2) Uani 1 1 d .
H57 H 0.5189 -0.0544 0.7127 0.069 Uiso 1 1 calc R
C58 C 0.2847(5) 0.0133(4) 0.6778(2) 0.0295(13) Uani 1 1 d .
C59 C 0.4652(6) 0.0083(5) 0.6357(3) 0.056(2) Uani 1 1 d .
H59A H 0.5478 0.0075 0.6421 0.067 Uiso 1 1 calc R
H59B H 0.4630 0.0705 0.6240 0.067 Uiso 1 1 calc R
C60 C 0.4133(5) -0.0697(4) 0.6001(2) 0.0407(16) Uani 1 1 d .
C61 C 0.4173(6) -0.0493(5) 0.5549(2) 0.055(2) Uani 1 1 d .
H61 H 0.4531 0.0123 0.5463 0.066 Uiso 1 1 calc R
C62 C 0.3687(7) -0.1193(5) 0.5219(3) 0.060(2) Uani 1 1 d .
H62 H 0.3691 -0.1035 0.4914 0.072 Uiso 1 1 calc R
C63 C 0.3197(5) -0.2121(5) 0.5335(2) 0.0399(16) Uani 1 1 d .
C64 C 0.3207(5) -0.2344(4) 0.5791(2) 0.0397(16) Uani 1 1 d .
H64 H 0.2902 -0.2971 0.5875 0.048 Uiso 1 1 calc R
C65 C 0.3672(5) -0.1633(4) 0.6122(2) 0.0407(16) Uani 1 1 d .
H65 H 0.3673 -0.1786 0.6428 0.049 Uiso 1 1 calc R
C66 C 0.2624(6) -0.2880(6) 0.4994(2) 0.0494(18) Uani 1 1 d .
C67 C -0.1009(5) -0.4069(4) 0.4813(2) 0.0351(15) Uani 1 1 d .
C68 C -0.2249(5) -0.3923(4) 0.48235(19) 0.0310(14) Uani 1 1 d .
C69 C -0.2671(5) -0.3511(4) 0.4461(2) 0.0376(15) Uani 1 1 d .
H69 H -0.2194 -0.3371 0.4209 0.045 Uiso 1 1 calc R
C70 C -0.3786(6) -0.3294(5) 0.4455(2) 0.0449(17) Uani 1 1 d .
H70 H -0.4057 -0.3017 0.4204 0.054 Uiso 1 1 calc R
C71 C -0.4470(6) -0.3499(4) 0.4828(2) 0.0427(16) Uani 1 1 d .
H71 H -0.5211 -0.3344 0.4836 0.051 Uiso 1 1 calc R
C72 C -0.2992(5) -0.4183(4) 0.5210(2) 0.0312(14) Uani 1 1 d .
C73 C -0.4799(5) -0.4061(4) 0.5602(2) 0.0386(15) Uani 1 1 d .
H73A H -0.4828 -0.4696 0.5714 0.046 Uiso 1 1 calc R
H73B H -0.5607 -0.4020 0.5525 0.046 Uiso 1 1 calc R
C74 C -0.4289(5) -0.3307(4) 0.5977(2) 0.0314(13) Uani 1 1 d .
C75 C -0.3799(5) -0.2359(4) 0.5877(2) 0.0396(16) Uani 1 1 d .
H75 H -0.3775 -0.2180 0.5575 0.048 Uiso 1 1 calc R
C76 C -0.3348(5) -0.1682(4) 0.6218(2) 0.0369(15) Uani 1 1 d .
H76 H -0.3036 -0.1048 0.6147 0.044 Uiso 1 1 calc R
C77 C -0.3360(5) -0.1946(4) 0.6670(2) 0.0350(15) Uani 1 1 d .
C78 C -0.3844(5) -0.2886(4) 0.6771(2) 0.0424(17) Uani 1 1 d .
H78 H -0.3852 -0.3067 0.7073 0.051 Uiso 1 1 calc R
C79 C -0.4313(6) -0.3560(4) 0.6431(2) 0.0421(16) Uani 1 1 d .
H79 H -0.4649 -0.4189 0.6504 0.051 Uiso 1 1 calc R
C80 C -0.2757(5) -0.1218(5) 0.7039(2) 0.0382(16) Uani 1 1 d .
C81 C -0.0525(5) 0.0199(4) 0.8574(2) 0.0380(15) Uani 1 1 d .
H81 H 0.0020 -0.0149 0.8474 0.046 Uiso 1 1 calc R
C82 C -0.1926(6) 0.0965(5) 0.8580(2) 0.0434(16) Uani 1 1 d .
H82 H -0.2535 0.1246 0.8484 0.052 Uiso 1 1 calc R
C83 C -0.1507(7) 0.0977(5) 0.9018(2) 0.0489(18) Uani 1 1 d .
H83 H -0.1774 0.1264 0.9273 0.059 Uiso 1 1 calc R
C84 C 0.0167(6) 0.0341(6) 0.9383(2) 0.060(2) Uani 1 1 d .
H84A H 0.0760 0.0935 0.9443 0.073 Uiso 1 1 calc R
H84B H 0.0584 -0.0146 0.9284 0.073 Uiso 1 1 calc R
C85 C -0.0425(6) 0.0048(6) 0.9812(2) 0.0519(19) Uani 1 1 d .
H85A H -0.0989 -0.0562 0.9758 0.062 Uiso 1 1 calc R
H85B H -0.0868 0.0520 0.9908 0.062 Uiso 1 1 calc R
C86 C 0.1917(6) -0.5006(5) 0.3444(2) 0.0439(16) Uani 1 1 d .
H86 H 0.2523 -0.5292 0.3541 0.053 Uiso 1 1 calc R
C87 C 0.1539(6) -0.4978(5) 0.3003(2) 0.0431(16) Uani 1 1 d .
H87 H 0.1829 -0.5239 0.2746 0.052 Uiso 1 1 calc R
C88 C 0.0509(6) -0.4235(4) 0.34503(19) 0.0375(15) Uani 1 1 d .
H88 H -0.0039 -0.3889 0.3548 0.045 Uiso 1 1 calc R
C89 C -0.0086(6) -0.4299(5) 0.2631(2) 0.0480(18) Uani 1 1 d .
H89A H -0.0472 -0.3790 0.2726 0.058 Uiso 1 1 calc R
H89B H -0.0706 -0.4871 0.2561 0.058 Uiso 1 1 calc R
C90 C 0.0569(5) -0.4020(5) 0.2210(2) 0.0429(16) Uani 1 1 d .
H90A H 0.0966 -0.4521 0.2114 0.051 Uiso 1 1 calc R
H90B H 0.1174 -0.3435 0.2274 0.051 Uiso 1 1 calc R
C91 C -0.0262(5) -0.3856(5) 0.18250(19) 0.0428(16) Uani 1 1 d .
H91A H -0.0869 -0.4440 0.1764 0.051 Uiso 1 1 calc R
H91B H -0.0658 -0.3354 0.1922 0.051 Uiso 1 1 calc R
C92 C 0.0377(6) -0.3578(5) 0.1401(2) 0.0490(18) Uani 1 1 d .
H92A H 0.0985 -0.2995 0.1465 0.059 Uiso 1 1 calc R
H92B H 0.0776 -0.4080 0.1307 0.059 Uiso 1 1 calc R
C93 C -0.0294(6) -0.3703(4) 0.05903(19) 0.0372(15) Uani 1 1 d .
H93 H 0.0253 -0.4051 0.0493 0.045 Uiso 1 1 calc R
C94 C -0.1699(6) -0.2956(5) 0.0598(2) 0.0480(18) Uani 1 1 d .
H94 H -0.2322 -0.2686 0.0504 0.058 Uiso 1 1 calc R
C95 C -0.1276(7) -0.2941(5) 0.1027(2) 0.0516(19) Uani 1 1 d .
H95 H -0.1545 -0.2654 0.1282 0.062 Uiso 1 1 calc R
N1 N -0.4141(4) 0.7944(4) 0.93595(17) 0.0380(13) Uani 1 1 d .
N2 N 0.4017(4) 0.6031(3) 0.86647(18) 0.0391(13) Uani 1 1 d .
N3 N -0.4193(4) 0.2013(4) 0.7270(2) 0.0414(14) Uani 1 1 d .
N4 N -0.0888(4) 1.2692(3) 1.23033(16) 0.0348(12) Uani 1 1 d .
N5 N -0.0288(4) 1.2621(3) 1.30166(15) 0.0344(12) Uani 1 1 d .
N6 N 0.0469(5) 1.1430(4) 1.50065(16) 0.0369(13) Uani 1 1 d .
N7 N 0.1026(5) 1.1322(3) 1.57208(16) 0.0383(13) Uani 1 1 d .
N8 N -0.1305(4) 0.0470(3) 0.83052(16) 0.0322(12) Uani 1 1 d .
N9 N -0.0617(5) 0.0487(4) 0.90090(17) 0.0420(14) Uani 1 1 d .
N10 N 0.3979(4) -0.0056(4) 0.67834(19) 0.0415(14) Uani 1 1 d .
N11 N -0.4080(4) -0.3929(3) 0.51892(16) 0.0319(12) Uani 1 1 d .
N12 N 0.1256(4) -0.4543(4) 0.37226(16) 0.0371(13) Uani 1 1 d .
N13 N 0.0647(4) -0.4490(4) 0.30135(15) 0.0367(13) Uani 1 1 d .
N14 N -0.0388(4) -0.3417(4) 0.10247(16) 0.0370(13) Uani 1 1 d .
N15 N -0.1060(5) -0.3438(4) 0.03180(16) 0.0384(13) Uani 1 1 d .
O1 O -0.2316(4) 1.1861(3) 1.09278(17) 0.0525(13) Uani 1 1 d .
O2 O -0.1903(4) 1.0851(3) 1.14111(15) 0.0499(9) Uani 1 1 d U
O3 O -0.2631(4) 0.7362(3) 0.96505(13) 0.0400(10) Uani 1 1 d .
O4 O -0.0545(3) 0.7747(3) 0.91509(14) 0.0367(10) Uani 1 1 d .
O5 O -0.0909(4) 0.7747(3) 0.84096(13) 0.0414(11) Uani 1 1 d U
O6 O 0.0675(4) 0.6068(3) 0.95944(14) 0.0494(12) Uani 1 1 d .
O7 O 0.0372(3) 0.6077(3) 0.88496(13) 0.0361(10) Uani 1 1 d .
O8 O 0.2464(4) 0.6546(3) 0.83648(14) 0.0396(10) Uani 1 1 d .
O9 O -0.2207(5) 0.4632(3) 0.94253(17) 0.0611(14) Uani 1 1 d U
O10 O -0.2502(4) 0.5724(3) 0.89633(16) 0.0487(12) Uani 1 1 d .
O11 O 0.2266(4) 0.2116(3) 0.71170(17) 0.0540(13) Uani 1 1 d .
O12 O 0.1977(4) 0.3128(3) 0.66072(16) 0.0556(9) Uani 1 1 d U
O13 O -0.0617(3) 0.1691(3) 0.71753(13) 0.0328(9) Uani 1 1 d .
O14 O -0.0794(4) 0.1784(3) 0.64303(15) 0.0523(12) Uani 1 1 d .
O15 O -0.2818(4) 0.1318(3) 0.76056(14) 0.0403(10) Uani 1 1 d .
O16 O 0.0423(4) -0.0070(3) 0.75786(14) 0.0410(11) Uani 1 1 d .
O17 O 0.0324(3) 0.0045(3) 0.68348(13) 0.0339(10) Uani 1 1 d .
O18 O 0.2546(4) 0.0516(3) 0.64345(14) 0.0428(11) Uani 1 1 d .
O19 O -0.2447(4) -0.1483(3) 0.74086(16) 0.0575(14) Uani 1 1 d U
O20 O -0.2581(4) -0.0335(3) 0.69440(16) 0.0482(12) Uani 1 1 d .
O21 O -0.2747(3) -0.4597(3) 0.55494(13) 0.0366(10) Uani 1 1 d .
O22 O -0.0468(3) -0.4194(3) 0.51821(14) 0.0408(11) Uani 1 1 d .
O23 O -0.0492(4) -0.4006(3) 0.44346(15) 0.0515(12) Uani 1 1 d .
O24 O 0.2324(5) -0.2648(4) 0.46068(17) 0.0731(17) Uani 1 1 d U
O25 O 0.2418(4) -0.3738(4) 0.50984(17) 0.0599(14) Uani 1 1 d .
O2W O -0.2398(5) 0.2556(4) 0.9823(2) 0.0803(18) Uani 1 1 d .
H2A H -0.1814 0.2515 1.0024 0.120 Uiso 1 1 d R
H2B H -0.2342 0.3172 0.9767 0.120 Uiso 1 1 d R
O3W O -0.2487(7) 0.0576(5) 0.5783(2) 0.115(3) Uani 1 1 d .
H3A H -0.1996 0.0793 0.6002 0.173 Uiso 1 1 d R
H3B H -0.2569 0.1050 0.5628 0.173 Uiso 1 1 d R
O4W O 0.2167(8) -0.4583(6) 0.6142(3) 0.155(3) Uani 1 1 d U
H4A H 0.1544 -0.4460 0.5977 0.232 Uiso 1 1 d R
H4B H 0.1892 -0.5232 0.6205 0.232 Uiso 1 1 d R
O5W O -0.2072(7) -0.1447(4) 0.1881(2) 0.124(3) Uani 1 1 d .
H5A H -0.1372 -0.1063 0.2008 0.186 Uiso 1 1 d R
H5B H -0.2633 -0.1146 0.1992 0.186 Uiso 1 1 d R
O1W O -0.2590(4) 0.6543(3) 0.77728(16) 0.0619(14) Uani 1 1 d .
H1A H -0.2295 0.7132 0.7685 0.093 Uiso 1 1 d R
H1B H -0.2195 0.6438 0.8021 0.093 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N4 Cd1 O7 116.91(16) . 2_577
N4 Cd1 O5 86.55(17) . 2_577
O7 Cd1 O5 93.99(15) 2_577 2_577
N4 Cd1 O1 140.77(18) . .
O7 Cd1 O1 90.24(15) 2_577 .
O5 Cd1 O1 121.19(15) 2_577 .
N4 Cd1 O8 82.05(17) . 2_577
O7 Cd1 O8 72.85(14) 2_577 2_577
O5 Cd1 O8 156.02(14) 2_577 2_577
O1 Cd1 O8 79.71(15) . 2_577
N4 Cd1 O2 101.93(16) . .
O7 Cd1 O2 140.88(15) 2_577 .
O5 Cd1 O2 92.80(16) 2_577 .
O1 Cd1 O2 53.94(16) . .
O8 Cd1 O2 110.14(15) 2_577 .
N4 Cd1 C1 124.43(19) . .
O7 Cd1 C1 115.36(17) 2_577 .
O5 Cd1 C1 107.44(17) 2_577 .
O1 Cd1 C1 26.86(18) . .
O8 Cd1 C1 96.39(17) 2_577 .
O2 Cd1 C1 27.14(17) . .
N15 Cd2 O4 117.37(16) 1_566 .
N15 Cd2 O6 86.76(18) 1_566 .
O4 Cd2 O6 93.24(15) . .
N15 Cd2 O10 141.54(18) 1_566 .
O4 Cd2 O10 90.03(15) . .
O6 Cd2 O10 120.03(16) . .
N15 Cd2 O3 82.45(18) 1_566 .
O4 Cd2 O3 72.87(14) . .
O6 Cd2 O3 155.72(15) . .
O10 Cd2 O3 80.66(16) . .
N15 Cd2 O9 102.62(17) 1_566 .
O4 Cd2 O9 139.80(15) . .
O6 Cd2 O9 92.89(18) . .
O10 Cd2 O9 53.13(16) . .
O3 Cd2 O9 110.65(16) . .
N8 Cd3 O20 142.56(17) . .
N8 Cd3 O16 88.26(17) . .
O20 Cd3 O16 115.74(16) . .
N8 Cd3 O13 115.64(15) . .
O20 Cd3 O13 92.92(15) . .
O16 Cd3 O13 92.11(14) . .
N8 Cd3 O15 84.08(17) . .
O20 Cd3 O15 81.59(15) . .
O16 Cd3 O15 158.34(14) . .
O13 Cd3 O15 73.24(14) . .
N8 Cd3 O19 101.52(16) . .
O20 Cd3 O19 53.06(16) . .
O16 Cd3 O19 90.75(16) . .
O13 Cd3 O19 142.80(14) . .
O15 Cd3 O19 110.61(16) . .
N7 Cd4 O17 115.33(16) 1_544 .
N7 Cd4 O14 87.83(18) 1_544 .
O17 Cd4 O14 92.46(15) . .
N7 Cd4 O11 142.19(18) 1_544 .
O17 Cd4 O11 92.81(15) . .
O14 Cd4 O11 117.10(17) . .
N7 Cd4 O18 84.48(18) 1_544 .
O17 Cd4 O18 73.09(14) . .
O14 Cd4 O18 158.64(16) . .
O11 Cd4 O18 80.05(16) . .
N7 Cd4 O12 100.23(17) 1_544 .
O17 Cd4 O12 144.37(15) . .
O14 Cd4 O12 90.97(17) . .
O11 Cd4 O12 54.65(17) . .
O18 Cd4 O12 109.99(16) . .
N7 Cd4 C39 123.9(2) 1_544 .
O17 Cd4 C39 118.60(19) . .
O14 Cd4 C39 103.99(19) . .
O11 Cd4 C39 27.46(19) . .
O18 Cd4 C39 96.83(18) . .
O12 Cd4 C39 27.28(19) . .
N12 Cd5 O22 114.34(16) . 2_546
N12 Cd5 O23 88.11(18) . .
O22 Cd5 O23 91.99(16) 2_546 .
N12 Cd5 O25 142.99(18) . .
O22 Cd5 O25 95.52(17) 2_546 .
O23 Cd5 O25 113.29(18) . .
N12 Cd5 O21 85.86(17) . 2_546
O22 Cd5 O21 73.52(15) 2_546 2_546
O23 Cd5 O21 160.22(15) . 2_546
O25 Cd5 O21 82.09(17) . 2_546
N12 Cd5 O24 99.79(17) . .
O22 Cd5 O24 145.87(15) 2_546 .
O23 Cd5 O24 89.56(19) . .
O25 Cd5 O24 53.18(18) . .
O21 Cd5 O24 110.02(18) 2_546 .
O1 C1 O2 122.7(5) . .
O1 C1 C2 118.8(6) . .
O2 C1 C2 118.5(6) . .
O1 C1 Cd1 60.4(3) . .
O2 C1 Cd1 62.5(3) . .
C2 C1 Cd1 172.6(4) . .
C7 C2 C3 119.1(5) . .
C7 C2 C1 119.2(5) . .
C3 C2 C1 121.7(6) . .
C2 C3 C4 120.3(6) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 120.9(6) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 C4 118.1(5) . .
C6 C5 C8 121.2(6) . .
C4 C5 C8 120.7(6) . .
C5 C6 C7 120.8(6) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C2 C7 C6 120.9(6) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
N1 C8 C5 111.2(4) . .
N1 C8 H8A 109.4 . .
C5 C8 H8A 109.4 . .
N1 C8 H8B 109.4 . .
C5 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
O3 C9 N1 118.0(5) . .
O3 C9 C10 126.3(5) . .
N1 C9 C10 115.7(5) . .
C11 C10 C9 119.5(6) . .
C11 C10 C14 119.6(5) . .
C9 C10 C14 120.9(5) . .
C10 C11 C12 122.0(6) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C13 C12 C11 118.6(6) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
C12 C13 N1 121.1(6) . .
C12 C13 H13 119.5 . .
N1 C13 H13 119.5 . .
O4 C14 O5 121.7(5) . .
O4 C14 C10 120.9(5) . .
O5 C14 C10 117.4(5) . .
N4 C15 N5 112.0(6) . .
N4 C15 H15 124.0 . .
N5 C15 H15 124.0 . .
C17 C16 N4 110.1(6) . .
C17 C16 H16 124.9 . .
N4 C16 H16 124.9 . .
C16 C17 N5 106.6(6) . .
C16 C17 H17 126.7 . .
N5 C17 H17 126.7 . .
N5 C18 C19 113.8(5) . .
N5 C18 H18A 108.8 . .
C19 C18 H18A 108.8 . .
N5 C18 H18B 108.8 . .
C19 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C18 C19 C20 111.7(5) . .
C18 C19 H19A 109.3 . .
C20 C19 H19A 109.3 . .
C18 C19 H19B 109.3 . .
C20 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
C21 C20 C19 110.5(5) . .
C21 C20 H20A 109.5 . .
C19 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
N6 C21 C20 112.7(6) . .
N6 C21 H21A 109.1 . .
C20 C21 H21A 109.1 . .
N6 C21 H21B 109.1 . .
C20 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
N7 C22 N6 111.4(6) . .
N7 C22 H22 124.3 . .
N6 C22 H22 124.3 . .
C24 C23 N7 109.2(7) . .
C24 C23 H23 125.4 . .
N7 C23 H23 125.4 . .
C23 C24 N6 107.1(6) . .
C23 C24 H24 126.5 . .
N6 C24 H24 126.5 . .
O10 C25 O9 122.3(6) . .
O10 C25 C26 118.4(6) . .
O9 C25 C26 119.3(7) . .
C31 C26 C27 118.1(6) . .
C31 C26 C25 119.4(5) . .
C27 C26 C25 122.4(6) . .
C28 C27 C26 120.4(7) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C29 C28 C27 121.5(6) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C29 C30 118.1(6) . .
C28 C29 C32 121.0(6) . .
C30 C29 C32 120.9(6) . .
C31 C30 C29 120.6(6) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C26 C31 C30 121.2(6) . .
C26 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
N3 C32 C29 111.9(5) . .
N3 C32 H32A 109.2 . .
C29 C32 H32A 109.2 . .
N3 C32 H32B 109.2 . .
C29 C32 H32B 109.2 . .
H32A C32 H32B 107.9 . .
C34 C33 N3 122.1(7) . .
C34 C33 H33 118.9 . .
N3 C33 H33 118.9 . .
C33 C34 C35 118.6(8) . .
C33 C34 H34 120.7 . .
C35 C34 H34 120.7 . .
C36 C35 C34 121.3(7) . .
C36 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
C35 C36 C37 121.4(6) . .
C35 C36 C38 118.8(6) . .
C37 C36 C38 119.8(6) . .
O15 C37 N3 117.7(6) . .
O15 C37 C36 128.5(6) . .
N3 C37 C36 113.8(6) . .
O14 C38 O13 123.9(6) . .
O14 C38 C36 116.1(6) . .
O13 C38 C36 120.0(5) . .
O12 C39 O11 121.8(6) . .
O12 C39 C40 118.8(7) . .
O11 C39 C40 119.4(6) . .
O12 C39 Cd4 62.6(3) . .
O11 C39 Cd4 59.6(3) . .
C40 C39 Cd4 174.3(4) . .
C41 C40 C45 118.9(5) . .
C41 C40 C39 121.8(6) . .
C45 C40 C39 119.2(6) . .
C40 C41 C42 119.8(6) . .
C40 C41 H41 120.1 . .
C42 C41 H41 120.1 . .
C43 C42 C41 121.3(6) . .
C43 C42 H42 119.4 . .
C41 C42 H42 119.4 . .
C44 C43 C42 119.2(6) . .
C44 C43 C46 120.2(6) . .
C42 C43 C46 120.6(6) . .
C43 C44 C45 119.4(6) . .
C43 C44 H44 120.3 . .
C45 C44 H44 120.3 . .
C40 C45 C44 121.3(6) . .
C40 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
N2 C46 C43 110.7(5) . .
N2 C46 H46A 109.5 . .
C43 C46 H46A 109.5 . .
N2 C46 H46B 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C48 C47 N2 121.0(7) . .
C48 C47 H47 119.5 . .
N2 C47 H47 119.5 . .
C47 C48 C49 119.0(7) . .
C47 C48 H48 120.5 . .
C49 C48 H48 120.5 . .
C50 C49 C48 121.5(7) . .
C50 C49 H49 119.3 . .
C48 C49 H49 119.3 . .
C49 C50 C51 119.7(6) . .
C49 C50 C52 120.1(6) . .
C51 C50 C52 120.2(5) . .
O8 C51 N2 116.9(5) . .
O8 C51 C50 127.3(6) . .
N2 C51 C50 115.8(6) . .
O7 C52 O6 122.6(6) . .
O7 C52 C50 120.3(5) . .
O6 C52 C50 117.0(5) . .
O16 C53 O17 122.7(5) . .
O16 C53 C54 117.6(5) . .
O17 C53 C54 119.6(5) . .
C55 C54 C58 118.9(6) . .
C55 C54 C53 119.8(5) . .
C58 C54 C53 121.3(5) . .
C54 C55 C56 123.1(6) . .
C54 C55 H55 118.4 . .
C56 C55 H55 118.4 . .
C57 C56 C55 117.5(7) . .
C57 C56 H56 121.3 . .
C55 C56 H56 121.3 . .
N10 C57 C56 121.6(7) . .
N10 C57 H57 119.2 . .
C56 C57 H57 119.2 . .
O18 C58 N10 117.1(5) . .
O18 C58 C54 126.8(6) . .
N10 C58 C54 116.1(6) . .
N10 C59 C60 110.9(4) . .
N10 C59 H59A 109.5 . .
C60 C59 H59A 109.5 . .
N10 C59 H59B 109.5 . .
C60 C59 H59B 109.5 . .
H59A C59 H59B 108.0 . .
C61 C60 C65 119.0(6) . .
C61 C60 C59 119.8(6) . .
C65 C60 C59 121.1(6) . .
C60 C61 C62 120.7(6) . .
C60 C61 H61 119.7 . .
C62 C61 H61 119.7 . .
C63 C62 C61 120.8(7) . .
C63 C62 H62 119.6 . .
C61 C62 H62 119.6 . .
C62 C63 C64 118.7(6) . .
C62 C63 C66 122.5(7) . .
C64 C63 C66 118.7(6) . .
C63 C64 C65 120.1(6) . .
C63 C64 H64 119.9 . .
C65 C64 H64 119.9 . .
C60 C65 C64 120.5(6) . .
C60 C65 H65 119.8 . .
C64 C65 H65 119.8 . .
O25 C66 O24 120.9(6) . .
O25 C66 C63 119.6(7) . .
O24 C66 C63 119.6(7) . .
O23 C67 O22 121.4(6) . .
O23 C67 C68 118.1(6) . .
O22 C67 C68 120.3(5) . .
C69 C68 C72 119.7(6) . .
C69 C68 C67 118.7(5) . .
C72 C68 C67 121.6(6) . .
C68 C69 C70 122.5(6) . .
C68 C69 H69 118.7 . .
C70 C69 H69 118.7 . .
C71 C70 C69 118.0(6) . .
C71 C70 H70 121.0 . .
C69 C70 H70 121.0 . .
C70 C71 N11 120.6(6) . .
C70 C71 H71 119.7 . .
N11 C71 H71 119.7 . .
O21 C72 N11 118.5(5) . .
O21 C72 C68 126.5(6) . .
N11 C72 C68 115.0(5) . .
N11 C73 C74 111.7(4) . .
N11 C73 H73A 109.3 . .
C74 C73 H73A 109.3 . .
N11 C73 H73B 109.3 . .
C74 C73 H73B 109.3 . .
H73A C73 H73B 107.9 . .
C75 C74 C79 118.5(5) . .
C75 C74 C73 121.5(5) . .
C79 C74 C73 120.0(5) . .
C76 C75 C74 121.0(6) . .
C76 C75 H75 119.5 . .
C74 C75 H75 119.5 . .
C75 C76 C77 120.0(5) . .
C75 C76 H76 120.0 . .
C77 C76 H76 120.0 . .
C78 C77 C76 119.2(5) . .
C78 C77 C80 121.0(6) . .
C76 C77 C80 119.6(5) . .
C79 C78 C77 120.8(6) . .
C79 C78 H78 119.6 . .
C77 C78 H78 119.6 . .
C78 C79 C74 120.4(5) . .
C78 C79 H79 119.8 . .
C74 C79 H79 119.8 . .
O19 C80 O20 122.6(5) . .
O19 C80 C77 120.7(6) . .
O20 C80 C77 116.7(6) . .
N8 C81 N9 111.4(6) . .
N8 C81 H81 124.3 . .
N9 C81 H81 124.3 . .
C83 C82 N8 108.9(6) . .
C83 C82 H82 125.5 . .
N8 C82 H82 125.5 . .
C82 C83 N9 106.6(6) . .
C82 C83 H83 126.7 . .
N9 C83 H83 126.7 . .
N9 C84 C85 115.4(6) . .
N9 C84 H84A 108.4 . .
C85 C84 H84A 108.4 . .
N9 C84 H84B 108.4 . .
C85 C84 H84B 108.4 . .
H84A C84 H84B 107.5 . .
C84 C85 C85 113.1(8) . 2_557
C84 C85 H85A 109.0 . .
C85 C85 H85A 109.0 2_557 .
C84 C85 H85B 109.0 . .
C85 C85 H85B 109.0 2_557 .
H85A C85 H85B 107.8 . .
C87 C86 N12 108.8(6) . .
C87 C86 H86 125.6 . .
N12 C86 H86 125.6 . .
C86 C87 N13 106.4(5) . .
C86 C87 H87 126.8 . .
N13 C87 H87 126.8 . .
N12 C88 N13 110.9(6) . .
N12 C88 H88 124.6 . .
N13 C88 H88 124.6 . .
N13 C89 C90 114.8(5) . .
N13 C89 H89A 108.6 . .
C90 C89 H89A 108.6 . .
N13 C89 H89B 108.6 . .
C90 C89 H89B 108.6 . .
H89A C89 H89B 107.5 . .
C89 C90 C91 111.6(5) . .
C89 C90 H90A 109.3 . .
C91 C90 H90A 109.3 . .
C89 C90 H90B 109.3 . .
C91 C90 H90B 109.3 . .
H90A C90 H90B 108.0 . .
C92 C91 C90 112.4(6) . .
C92 C91 H91A 109.1 . .
C90 C91 H91A 109.1 . .
C92 C91 H91B 109.1 . .
C90 C91 H91B 109.1 . .
H91A C91 H91B 107.9 . .
N14 C92 C91 114.0(6) . .
N14 C92 H92A 108.8 . .
C91 C92 H92A 108.8 . .
N14 C92 H92B 108.8 . .
C91 C92 H92B 108.8 . .
H92A C92 H92B 107.7 . .
N15 C93 N14 112.3(6) . .
N15 C93 H93 123.8 . .
N14 C93 H93 123.8 . .
C95 C94 N15 108.7(7) . .
C95 C94 H94 125.7 . .
N15 C94 H94 125.7 . .
C94 C95 N14 107.8(6) . .
C94 C95 H95 126.1 . .
N14 C95 H95 126.1 . .
C13 N1 C9 123.1(5) . .
C13 N1 C8 119.5(6) . .
C9 N1 C8 117.2(6) . .
C47 N2 C51 123.0(6) . .
C47 N2 C46 119.5(6) . .
C51 N2 C46 117.2(5) . .
C33 N3 C37 122.7(6) . .
C33 N3 C32 120.8(6) . .
C37 N3 C32 116.4(6) . .
C15 N4 C16 105.4(5) . .
C15 N4 Cd1 126.4(4) . .
C16 N4 Cd1 128.1(4) . .
C15 N5 C17 105.9(5) . .
C15 N5 C18 125.6(6) . .
C17 N5 C18 128.4(5) . .
C22 N6 C24 106.6(5) . .
C22 N6 C21 124.2(6) . .
C24 N6 C21 129.2(5) . .
C22 N7 C23 105.8(5) . .
C22 N7 Cd4 125.3(4) . 1_566
C23 N7 Cd4 128.8(5) . 1_566
C81 N8 C82 106.1(5) . .
C81 N8 Cd3 125.4(4) . .
C82 N8 Cd3 127.8(4) . .
C81 N9 C83 106.9(6) . .
C81 N9 C84 124.3(6) . .
C83 N9 C84 128.7(6) . .
C57 N10 C58 122.8(6) . .
C57 N10 C59 119.6(6) . .
C58 N10 C59 117.3(6) . .
C71 N11 C72 124.1(5) . .
C71 N11 C73 118.8(5) . .
C72 N11 C73 116.9(5) . .
C88 N12 C86 106.2(5) . .
C88 N12 Cd5 125.3(4) . .
C86 N12 Cd5 128.3(4) . .
C88 N13 C87 107.7(5) . .
C88 N13 C89 124.3(6) . .
C87 N13 C89 128.0(5) . .
C93 N14 C95 106.1(5) . .
C93 N14 C92 124.6(6) . .
C95 N14 C92 129.3(5) . .
C93 N15 C94 105.1(5) . .
C93 N15 Cd2 127.2(5) . 1_544
C94 N15 Cd2 127.5(5) . 1_544
C1 O1 Cd1 92.7(4) . .
C1 O2 Cd1 90.3(4) . .
C9 O3 Cd2 121.8(4) . .
C14 O4 Cd2 112.9(3) . .
C14 O5 Cd1 105.2(4) . 2_577
C52 O6 Cd2 106.7(4) . .
C52 O7 Cd1 112.2(3) . 2_577
C51 O8 Cd1 120.3(4) . 2_577
C25 O9 Cd2 86.7(4) . .
C25 O10 Cd2 97.2(4) . .
C39 O11 Cd4 93.0(4) . .
C39 O12 Cd4 90.1(4) . .
C38 O13 Cd3 114.3(3) . .
C38 O14 Cd4 108.0(4) . .
C37 O15 Cd3 120.5(4) . .
C53 O16 Cd3 111.2(4) . .
C53 O17 Cd4 113.4(3) . .
C58 O18 Cd4 120.4(4) . .
C80 O19 Cd3 84.2(4) . .
C80 O20 Cd3 99.4(4) . .
C72 O21 Cd5 121.2(4) . 2_546
C67 O22 Cd5 113.8(3) . 2_546
C67 O23 Cd5 111.9(4) . .
C66 O24 Cd5 85.7(4) . .
C66 O25 Cd5 99.7(4) . .
H2A O2W H2B 108.5 . .
H3A O3W H3B 107.7 . .
H4A O4W H4B 102.2 . .
H5A O5W H5B 101.8 . .
H1A O1W H1B 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.238(5) .
Cd1 O7 2.292(4) 2_577
Cd1 O5 2.303(4) 2_577
Cd1 O1 2.381(4) .
Cd1 O8 2.393(4) 2_577
Cd1 O2 2.426(4) .
Cd1 C1 2.734(6) .
Cd2 N15 2.235(5) 1_566
Cd2 O4 2.293(4) .
Cd2 O6 2.294(5) .
Cd2 O10 2.321(4) .
Cd2 O3 2.412(4) .
Cd2 O9 2.540(4) .
Cd3 N8 2.231(5) .
Cd3 O20 2.264(4) .
Cd3 O16 2.270(4) .
Cd3 O13 2.273(4) .
Cd3 O15 2.423(5) .
Cd3 O19 2.612(4) .
Cd4 N7 2.234(5) 1_544
Cd4 O17 2.274(4) .
Cd4 O14 2.289(5) .
Cd4 O11 2.352(4) .
Cd4 O18 2.405(5) .
Cd4 O12 2.418(4) .
Cd4 C39 2.724(6) .
Cd5 N12 2.224(5) .
Cd5 O22 2.256(4) 2_546
Cd5 O23 2.262(5) .
Cd5 O25 2.271(4) .
Cd5 O21 2.423(4) 2_546
Cd5 O24 2.562(5) .
C1 O1 1.237(8) .
C1 O2 1.248(7) .
C1 C2 1.510(8) .
C2 C7 1.374(8) .
C2 C3 1.379(9) .
C3 C4 1.394(8) .
C3 H3 0.9300 .
C4 C5 1.395(9) .
C4 H4 0.9300 .
C5 C6 1.380(9) .
C5 C8 1.514(7) .
C6 C7 1.396(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N1 1.475(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O3 1.247(7) .
C9 N1 1.388(7) .
C9 C10 1.438(8) .
C10 C11 1.361(8) .
C10 C14 1.495(8) .
C11 C12 1.390(9) .
C11 H11 0.9300 .
C12 C13 1.347(9) .
C12 H12 0.9300 .
C13 N1 1.353(9) .
C13 H13 0.9300 .
C14 O4 1.262(7) .
C14 O5 1.264(7) .
C15 N4 1.318(8) .
C15 N5 1.341(7) .
C15 H15 0.9300 .
C16 C17 1.338(9) .
C16 N4 1.368(8) .
C16 H16 0.9300 .
C17 N5 1.387(8) .
C17 H17 0.9300 .
C18 N5 1.451(8) .
C18 C19 1.507(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.507(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.500(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N6 1.478(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N7 1.318(8) .
C22 N6 1.346(7) .
C22 H22 0.9300 .
C23 C24 1.344(9) .
C23 N7 1.381(8) .
C23 H23 0.9300 .
C24 N6 1.373(9) .
C24 H24 0.9300 .
C25 O10 1.241(8) .
C25 O9 1.251(8) .
C25 C26 1.512(8) .
C26 C31 1.378(8) .
C26 C27 1.394(9) .
C27 C28 1.386(9) .
C27 H27 0.9300 .
C28 C29 1.373(9) .
C28 H28 0.9300 .
C29 C30 1.393(9) .
C29 C32 1.520(9) .
C30 C31 1.383(8) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 N3 1.462(9) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.332(11) .
C33 N3 1.362(9) .
C33 H33 0.9300 .
C34 C35 1.395(10) .
C34 H34 0.9300 .
C35 C36 1.361(9) .
C35 H35 0.9300 .
C36 C37 1.441(8) .
C36 C38 1.512(9) .
C37 O15 1.247(7) .
C37 N3 1.416(8) .
C38 O14 1.245(7) .
C38 O13 1.251(7) .
C39 O12 1.248(8) .
C39 O11 1.258(8) .
C39 C40 1.488(8) .
C40 C41 1.379(9) .
C40 C45 1.384(8) .
C41 C42 1.380(9) .
C41 H41 0.9300 .
C42 C43 1.380(9) .
C42 H42 0.9300 .
C43 C44 1.379(9) .
C43 C46 1.514(8) .
C44 C45 1.385(8) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 N2 1.468(8) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.330(11) .
C47 N2 1.367(9) .
C47 H47 0.9300 .
C48 C49 1.421(10) .
C48 H48 0.9300 .
C49 C50 1.366(9) .
C49 H49 0.9300 .
C50 C51 1.434(8) .
C50 C52 1.502(8) .
C51 O8 1.245(7) .
C51 N2 1.407(8) .
C52 O7 1.244(7) .
C52 O6 1.271(7) .
C53 O16 1.247(6) .
C53 O17 1.255(7) .
C53 C54 1.495(8) .
C54 C55 1.347(8) .
C54 C58 1.441(8) .
C55 C56 1.398(9) .
C55 H55 0.9300 .
C56 C57 1.356(11) .
C56 H56 0.9300 .
C57 N10 1.344(9) .
C57 H57 0.9300 .
C58 O18 1.243(7) .
C58 N10 1.393(8) .
C59 N10 1.478(8) .
C59 C60 1.512(8) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 C61 1.366(9) .
C60 C65 1.385(9) .
C61 C62 1.382(9) .
C61 H61 0.9300 .
C62 C63 1.377(9) .
C62 H62 0.9300 .
C63 C64 1.385(9) .
C63 C66 1.479(9) .
C64 C65 1.389(8) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 O25 1.246(9) .
C66 O24 1.259(9) .
C67 O23 1.264(7) .
C67 O22 1.279(7) .
C67 C68 1.492(8) .
C68 C69 1.368(9) .
C68 C72 1.442(8) .
C69 C70 1.389(9) .
C69 H69 0.9300 .
C70 C71 1.360(9) .
C70 H70 0.9300 .
C71 N11 1.363(8) .
C71 H71 0.9300 .
C72 O21 1.236(7) .
C72 N11 1.383(8) .
C73 N11 1.474(7) .
C73 C74 1.524(8) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 C75 1.388(8) .
C74 C79 1.389(8) .
C75 C76 1.375(8) .
C75 H75 0.9300 .
C76 C77 1.390(8) .
C76 H76 0.9300 .
C77 C78 1.378(8) .
C77 C80 1.516(8) .
C78 C79 1.377(8) .
C78 H78 0.9300 .
C79 H79 0.9300 .
C80 O19 1.234(8) .
C80 O20 1.274(8) .
C81 N8 1.316(8) .
C81 N9 1.340(7) .
C81 H81 0.9300 .
C82 C83 1.360(9) .
C82 N8 1.368(8) .
C82 H82 0.9300 .
C83 N9 1.368(9) .
C83 H83 0.9300 .
C84 N9 1.459(9) .
C84 C85 1.471(9) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C85 C85 1.493(13) 2_557
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C86 C87 1.363(9) .
C86 N12 1.378(8) .
C86 H86 0.9300 .
C87 N13 1.366(8) .
C87 H87 0.9300 .
C88 N12 1.322(8) .
C88 N13 1.341(7) .
C88 H88 0.9300 .
C89 N13 1.464(8) .
C89 C90 1.477(8) .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C90 C91 1.528(9) .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C91 C92 1.476(8) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 N14 1.458(8) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C93 N15 1.307(8) .
C93 N14 1.337(7) .
C93 H93 0.9300 .
C94 C95 1.341(9) .
C94 N15 1.378(8) .
C94 H94 0.9300 .
C95 N14 1.351(9) .
C95 H95 0.9300 .
N7 Cd4 2.234(5) 1_566
N15 Cd2 2.235(5) 1_544
O5 Cd1 2.303(4) 2_577
O7 Cd1 2.292(4) 2_577
O8 Cd1 2.393(4) 2_577
O21 Cd5 2.423(4) 2_546
O22 Cd5 2.256(4) 2_546
O2W H2A 0.9002 .
O2W H2B 0.8897 .
O3W H3A 0.8500 .
O3W H3B 0.8501 .
O4W H4A 0.9127 .
O4W H4B 0.9351 .
O5W H5A 0.9312 .
O5W H5B 0.9133 .
O1W H1A 0.8827 .
O1W H1B 0.8864 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1B O5 0.89 2.35 2.888(6) 119.0 .
O2W H2A O6 0.90 2.38 2.935(7) 119.9 2_567
O2W H2B O9 0.89 2.32 3.189(8) 164.9 .
O4W H4A O25 0.91 2.92 3.324(11) 108.5 .
O4W H4A O23 0.91 2.51 2.923(10) 108.0 2_546
O5W H5A O16 0.93 2.07 2.936(7) 153.3 2_556
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
N4 Cd1 C1 O1 136.5(4) . .
O7 Cd1 C1 O1 -22.3(4) 2_577 .
O5 Cd1 C1 O1 -125.5(4) 2_577 .
O8 Cd1 C1 O1 51.8(4) 2_577 .
O2 Cd1 C1 O1 174.5(7) . .
N4 Cd1 C1 O2 -38.0(5) . .
O7 Cd1 C1 O2 163.2(3) 2_577 .
O5 Cd1 C1 O2 60.0(4) 2_577 .
O1 Cd1 C1 O2 -174.5(7) . .
O8 Cd1 C1 O2 -122.7(4) 2_577 .
N4 Cd1 C1 C2 -138(4) . .
O7 Cd1 C1 C2 64(4) 2_577 .
O5 Cd1 C1 C2 -40(4) 2_577 .
O1 Cd1 C1 C2 86(4) . .
O8 Cd1 C1 C2 138(4) 2_577 .
O2 Cd1 C1 C2 -100(4) . .
O1 C1 C2 C7 17.3(9) . .
O2 C1 C2 C7 -160.2(6) . .
Cd1 C1 C2 C7 -65(4) . .
O1 C1 C2 C3 -165.5(6) . .
O2 C1 C2 C3 17.0(9) . .
Cd1 C1 C2 C3 113(4) . .
C7 C2 C3 C4 -0.2(10) . .
C1 C2 C3 C4 -177.4(6) . .
C2 C3 C4 C5 1.2(10) . .
C3 C4 C5 C6 -0.8(10) . .
C3 C4 C5 C8 179.3(6) . .
C4 C5 C6 C7 -0.5(10) . .
C8 C5 C6 C7 179.4(6) . .
C3 C2 C7 C6 -1.1(10) . .
C1 C2 C7 C6 176.2(6) . .
C5 C6 C7 C2 1.4(10) . .
C6 C5 C8 N1 38.6(9) . .
C4 C5 C8 N1 -141.6(6) . .
O3 C9 C10 C11 177.4(5) . .
N1 C9 C10 C11 -2.3(7) . .
O3 C9 C10 C14 -4.1(8) . .
N1 C9 C10 C14 176.2(5) . .
C9 C10 C11 C12 0.9(9) . .
C14 C10 C11 C12 -177.6(5) . .
C10 C11 C12 C13 0.3(9) . .
C11 C12 C13 N1 0.0(9) . .
C11 C10 C14 O4 158.5(5) . .
C9 C10 C14 O4 -20.0(8) . .
C11 C10 C14 O5 -20.5(8) . .
C9 C10 C14 O5 161.0(5) . .
N4 C16 C17 N5 -0.6(7) . .
N5 C18 C19 C20 178.1(5) . .
C18 C19 C20 C21 179.4(6) . .
C19 C20 C21 N6 -179.9(5) . .
N7 C23 C24 N6 0.8(7) . .
O10 C25 C26 C31 19.7(9) . .
O9 C25 C26 C31 -158.6(6) . .
O10 C25 C26 C27 -164.1(7) . .
O9 C25 C26 C27 17.6(10) . .
C31 C26 C27 C28 0.1(11) . .
C25 C26 C27 C28 -176.2(6) . .
C26 C27 C28 C29 1.0(11) . .
C27 C28 C29 C30 -1.4(11) . .
C27 C28 C29 C32 179.6(7) . .
C28 C29 C30 C31 0.7(10) . .
C32 C29 C30 C31 179.7(6) . .
C27 C26 C31 C30 -0.8(10) . .
C25 C26 C31 C30 175.6(6) . .
C29 C30 C31 C26 0.4(10) . .
C28 C29 C32 N3 -140.5(7) . .
C30 C29 C32 N3 40.5(9) . .
N3 C33 C34 C35 0.0(11) . .
C33 C34 C35 C36 -0.8(10) . .
C34 C35 C36 C37 2.4(9) . .
C34 C35 C36 C38 -175.3(5) . .
C35 C36 C37 O15 176.7(5) . .
C38 C36 C37 O15 -5.6(8) . .
C35 C36 C37 N3 -3.0(7) . .
C38 C36 C37 N3 174.7(4) . .
C35 C36 C38 O14 -19.4(8) . .
C37 C36 C38 O14 162.8(5) . .
C35 C36 C38 O13 158.5(5) . .
C37 C36 C38 O13 -19.3(8) . .
N7 Cd4 C39 O12 33.4(5) 1_544 .
O17 Cd4 C39 O12 -164.3(3) . .
O14 Cd4 C39 O12 -63.6(4) . .
O11 Cd4 C39 O12 173.9(7) . .
O18 Cd4 C39 O12 121.3(4) . .
N7 Cd4 C39 O11 -140.5(4) 1_544 .
O17 Cd4 C39 O11 21.9(4) . .
O14 Cd4 C39 O11 122.6(4) . .
O18 Cd4 C39 O11 -52.6(4) . .
O12 Cd4 C39 O11 -173.9(7) . .
N7 Cd4 C39 C40 138(5) 1_544 .
O17 Cd4 C39 C40 -59(6) . .
O14 Cd4 C39 C40 41(6) . .
O11 Cd4 C39 C40 -81(5) . .
O18 Cd4 C39 C40 -134(6) . .
O12 Cd4 C39 C40 105(6) . .
O12 C39 C40 C41 -14.3(9) . .
O11 C39 C40 C41 165.8(6) . .
Cd4 C39 C40 C41 -116(5) . .
O12 C39 C40 C45 161.4(6) . .
O11 C39 C40 C45 -18.5(9) . .
Cd4 C39 C40 C45 59(6) . .
C45 C40 C41 C42 1.1(10) . .
C39 C40 C41 C42 176.9(6) . .
C40 C41 C42 C43 -2.3(11) . .
C41 C42 C43 C44 2.9(10) . .
C41 C42 C43 C46 -179.2(6) . .
C42 C43 C44 C45 -2.3(10) . .
C46 C43 C44 C45 179.7(6) . .
C41 C40 C45 C44 -0.7(10) . .
C39 C40 C45 C44 -176.5(6) . .
C43 C44 C45 C40 1.3(10) . .
C44 C43 C46 N2 -35.6(9) . .
C42 C43 C46 N2 146.5(6) . .
N2 C47 C48 C49 -1.2(10) . .
C47 C48 C49 C50 1.3(10) . .
C48 C49 C50 C51 -2.1(9) . .
C48 C49 C50 C52 176.2(5) . .
C49 C50 C51 O8 -177.9(5) . .
C52 C50 C51 O8 3.8(9) . .
C49 C50 C51 N2 2.7(8) . .
C52 C50 C51 N2 -175.6(5) . .
C49 C50 C52 O7 -158.4(6) . .
C51 C50 C52 O7 19.9(8) . .
C49 C50 C52 O6 19.4(8) . .
C51 C50 C52 O6 -162.2(5) . .
O16 C53 C54 C55 17.5(7) . .
O17 C53 C54 C55 -159.8(5) . .
O16 C53 C54 C58 -164.5(5) . .
O17 C53 C54 C58 18.2(7) . .
C58 C54 C55 C56 -1.8(9) . .
C53 C54 C55 C56 176.3(5) . .
C54 C55 C56 C57 0.1(10) . .
C55 C56 C57 N10 0.6(10) . .
C55 C54 C58 O18 -177.0(5) . .
C53 C54 C58 O18 4.9(8) . .
C55 C54 C58 N10 2.6(7) . .
C53 C54 C58 N10 -175.4(4) . .
N10 C59 C60 C61 147.4(7) . .
N10 C59 C60 C65 -36.1(9) . .
C65 C60 C61 C62 4.4(11) . .
C59 C60 C61 C62 -179.0(7) . .
C60 C61 C62 C63 -2.8(12) . .
C61 C62 C63 C64 -0.5(11) . .
C61 C62 C63 C66 177.4(7) . .
C62 C63 C64 C65 2.0(10) . .
C66 C63 C64 C65 -176.0(6) . .
C61 C60 C65 C64 -2.9(10) . .
C59 C60 C65 C64 -179.4(6) . .
C63 C64 C65 C60 -0.3(10) . .
C62 C63 C66 O25 165.2(7) . .
C64 C63 C66 O25 -16.9(10) . .
C62 C63 C66 O24 -16.4(11) . .
C64 C63 C66 O24 161.4(7) . .
O23 C67 C68 C69 -15.2(8) . .
O22 C67 C68 C69 160.5(5) . .
O23 C67 C68 C72 166.3(5) . .
O22 C67 C68 C72 -17.9(8) . .
C72 C68 C69 C70 2.6(9) . .
C67 C68 C69 C70 -175.9(5) . .
C68 C69 C70 C71 0.3(9) . .
C69 C70 C71 N11 -1.8(9) . .
C69 C68 C72 O21 176.5(5) . .
C67 C68 C72 O21 -5.1(9) . .
C69 C68 C72 N11 -3.9(7) . .
C67 C68 C72 N11 174.6(5) . .
N11 C73 C74 C75 38.3(8) . .
N11 C73 C74 C79 -142.0(6) . .
C79 C74 C75 C76 -0.1(10) . .
C73 C74 C75 C76 179.5(6) . .
C74 C75 C76 C77 1.1(10) . .
C75 C76 C77 C78 -1.0(10) . .
C75 C76 C77 C80 174.2(6) . .
C76 C77 C78 C79 -0.1(10) . .
C80 C77 C78 C79 -175.2(6) . .
C77 C78 C79 C74 1.1(10) . .
C75 C74 C79 C78 -1.0(10) . .
C73 C74 C79 C78 179.3(6) . .
C78 C77 C80 O19 16.3(9) . .
C76 C77 C80 O19 -158.8(6) . .
C78 C77 C80 O20 -164.4(6) . .
C76 C77 C80 O20 20.6(8) . .
N8 C82 C83 N9 0.2(7) . .
N9 C84 C85 C85 -177.4(8) . 2_557
N12 C86 C87 N13 0.4(7) . .
N13 C89 C90 C91 178.7(6) . .
C89 C90 C91 C92 -179.8(6) . .
C90 C91 C92 N14 179.9(6) . .
N15 C94 C95 N14 -0.8(8) . .
C12 C13 N1 C9 -1.6(9) . .
C12 C13 N1 C8 173.3(5) . .
O3 C9 N1 C13 -177.1(5) . .
C10 C9 N1 C13 2.6(8) . .
O3 C9 N1 C8 7.9(7) . .
C10 C9 N1 C8 -172.4(4) . .
C5 C8 N1 C13 -99.5(7) . .
C5 C8 N1 C9 75.8(7) . .
C48 C47 N2 C51 2.0(9) . .
C48 C47 N2 C46 -172.2(6) . .
O8 C51 N2 C47 177.8(5) . .
C50 C51 N2 C47 -2.7(8) . .
O8 C51 N2 C46 -7.8(7) . .
C50 C51 N2 C46 171.7(5) . .
C43 C46 N2 C47 100.0(7) . .
C43 C46 N2 C51 -74.6(7) . .
C34 C33 N3 C37 -0.8(10) . .
C34 C33 N3 C32 173.9(6) . .
O15 C37 N3 C33 -177.5(5) . .
C36 C37 N3 C33 2.2(7) . .
O15 C37 N3 C32 7.6(7) . .
C36 C37 N3 C32 -172.7(4) . .
C29 C32 N3 C33 -99.8(7) . .
C29 C32 N3 C37 75.3(7) . .
N5 C15 N4 C16 0.4(6) . .
N5 C15 N4 Cd1 177.7(3) . .
C17 C16 N4 C15 0.1(7) . .
C17 C16 N4 Cd1 -177.2(4) . .
O7 Cd1 N4 C15 -109.8(4) 2_577 .
O5 Cd1 N4 C15 -17.0(5) 2_577 .
O1 Cd1 N4 C15 121.3(5) . .
O8 Cd1 N4 C15 -175.9(5) 2_577 .
O2 Cd1 N4 C15 75.1(5) . .
C1 Cd1 N4 C15 91.8(5) . .
O7 Cd1 N4 C16 67.0(5) 2_577 .
O5 Cd1 N4 C16 159.8(5) 2_577 .
O1 Cd1 N4 C16 -61.9(6) . .
O8 Cd1 N4 C16 0.9(5) 2_577 .
O2 Cd1 N4 C16 -108.1(5) . .
C1 Cd1 N4 C16 -91.4(5) . .
N4 C15 N5 C17 -0.7(6) . .
N4 C15 N5 C18 -177.9(5) . .
C16 C17 N5 C15 0.8(7) . .
C16 C17 N5 C18 177.8(6) . .
C19 C18 N5 C15 -143.0(6) . .
C19 C18 N5 C17 40.5(9) . .
N7 C22 N6 C24 1.2(7) . .
N7 C22 N6 C21 177.7(5) . .
C23 C24 N6 C22 -1.2(7) . .
C23 C24 N6 C21 -177.5(6) . .
C20 C21 N6 C22 145.3(6) . .
C20 C21 N6 C24 -39.0(9) . .
N6 C22 N7 C23 -0.7(7) . .
N6 C22 N7 Cd4 -177.8(3) . 1_566
C24 C23 N7 C22 -0.1(7) . .
C24 C23 N7 Cd4 176.9(4) . 1_566
N9 C81 N8 C82 0.5(7) . .
N9 C81 N8 Cd3 172.3(3) . .
C83 C82 N8 C81 -0.4(7) . .
C83 C82 N8 Cd3 -172.0(4) . .
O20 Cd3 N8 C81 122.0(5) . .
O16 Cd3 N8 C81 -10.5(5) . .
O13 Cd3 N8 C81 -102.0(5) . .
O15 Cd3 N8 C81 -170.2(5) . .
O19 Cd3 N8 C81 79.9(5) . .
O20 Cd3 N8 C82 -68.0(6) . .
O16 Cd3 N8 C82 159.5(5) . .
O13 Cd3 N8 C82 68.0(5) . .
O15 Cd3 N8 C82 -0.2(5) . .
O19 Cd3 N8 C82 -110.1(5) . .
N8 C81 N9 C83 -0.3(7) . .
N8 C81 N9 C84 -176.6(6) . .
C82 C83 N9 C81 0.0(7) . .
C82 C83 N9 C84 176.1(6) . .
C85 C84 N9 C81 -138.4(7) . .
C85 C84 N9 C83 46.2(10) . .
C56 C57 N10 C58 0.4(10) . .
C56 C57 N10 C59 -173.2(6) . .
O18 C58 N10 C57 177.7(5) . .
C54 C58 N10 C57 -2.0(8) . .
O18 C58 N10 C59 -8.5(7) . .
C54 C58 N10 C59 171.8(5) . .
C60 C59 N10 C57 101.9(7) . .
C60 C59 N10 C58 -72.2(7) . .
C70 C71 N11 C72 0.3(9) . .
C70 C71 N11 C73 174.7(5) . .
O21 C72 N11 C71 -177.8(5) . .
C68 C72 N11 C71 2.5(7) . .
O21 C72 N11 C73 7.7(7) . .
C68 C72 N11 C73 -172.0(4) . .
C74 C73 N11 C71 -101.3(6) . .
C74 C73 N11 C72 73.5(7) . .
N13 C88 N12 C86 0.9(7) . .
N13 C88 N12 Cd5 -174.3(3) . .
C87 C86 N12 C88 -0.8(7) . .
C87 C86 N12 Cd5 174.3(4) . .
O22 Cd5 N12 C88 103.0(5) 2_546 .
O23 Cd5 N12 C88 11.7(5) . .
O25 Cd5 N12 C88 -116.2(5) . .
O21 Cd5 N12 C88 172.8(5) 2_546 .
O24 Cd5 N12 C88 -77.6(5) . .
O22 Cd5 N12 C86 -71.2(5) 2_546 .
O23 Cd5 N12 C86 -162.5(5) . .
O25 Cd5 N12 C86 69.6(6) . .
O21 Cd5 N12 C86 -1.4(5) 2_546 .
O24 Cd5 N12 C86 108.2(5) . .
N12 C88 N13 C87 -0.7(7) . .
N12 C88 N13 C89 176.8(5) . .
C86 C87 N13 C88 0.2(7) . .
C86 C87 N13 C89 -177.2(6) . .
C90 C89 N13 C88 141.1(6) . .
C90 C89 N13 C87 -41.9(9) . .
N15 C93 N14 C95 0.2(7) . .
N15 C93 N14 C92 -177.7(5) . .
C94 C95 N14 C93 0.4(7) . .
C94 C95 N14 C92 178.1(6) . .
C91 C92 N14 C93 -139.0(6) . .
C91 C92 N14 C95 43.6(10) . .
N14 C93 N15 C94 -0.6(7) . .
N14 C93 N15 Cd2 174.1(4) . 1_544
C95 C94 N15 C93 0.9(7) . .
C95 C94 N15 Cd2 -173.8(4) . 1_544
O2 C1 O1 Cd1 5.8(7) . .
C2 C1 O1 Cd1 -171.6(5) . .
N4 Cd1 O1 C1 -63.9(5) . .
O7 Cd1 O1 C1 160.0(4) 2_577 .
O5 Cd1 O1 C1 65.2(4) 2_577 .
O8 Cd1 O1 C1 -127.5(4) 2_577 .
O2 Cd1 O1 C1 -3.1(4) . .
O1 C1 O2 Cd1 -5.7(7) . .
C2 C1 O2 Cd1 171.7(5) . .
N4 Cd1 O2 C1 148.7(4) . .
O7 Cd1 O2 C1 -24.4(5) 2_577 .
O5 Cd1 O2 C1 -124.2(4) 2_577 .
O1 Cd1 O2 C1 3.1(4) . .
O8 Cd1 O2 C1 62.9(4) 2_577 .
N1 C9 O3 Cd2 155.6(3) . .
C10 C9 O3 Cd2 -24.1(7) . .
N15 Cd2 O3 C9 168.7(4) 1_566 .
O4 Cd2 O3 C9 46.9(4) . .
O6 Cd2 O3 C9 104.3(5) . .
O10 Cd2 O3 C9 -46.0(4) . .
O9 Cd2 O3 C9 -90.6(4) . .
O5 C14 O4 Cd2 -113.6(5) . .
C10 C14 O4 Cd2 67.4(6) . .
N15 Cd2 O4 C14 -137.2(4) 1_566 .
O6 Cd2 O4 C14 134.8(4) . .
O10 Cd2 O4 C14 14.7(4) . .
O3 Cd2 O4 C14 -65.5(4) . .
O9 Cd2 O4 C14 36.4(5) . .
O4 C14 O5 Cd1 3.5(6) . 2_577
C10 C14 O5 Cd1 -177.5(4) . 2_577
O7 C52 O6 Cd2 -8.9(7) . .
C50 C52 O6 Cd2 173.3(4) . .
N15 Cd2 O6 C52 -170.9(4) 1_566 .
O4 Cd2 O6 C52 -53.6(4) . .
O10 Cd2 O6 C52 38.3(4) . .
O3 Cd2 O6 C52 -107.3(5) . .
O9 Cd2 O6 C52 86.6(4) . .
O6 C52 O7 Cd1 114.3(5) . 2_577
C50 C52 O7 Cd1 -68.0(6) . 2_577
N2 C51 O8 Cd1 -155.0(3) . 2_577
C50 C51 O8 Cd1 25.5(7) . 2_577
O10 C25 O9 Cd2 -8.0(7) . .
C26 C25 O9 Cd2 170.2(5) . .
N15 Cd2 O9 C25 151.1(4) 1_566 .
O4 Cd2 O9 C25 -23.1(5) . .
O6 Cd2 O9 C25 -121.5(4) . .
O10 Cd2 O9 C25 4.5(4) . .
O3 Cd2 O9 C25 64.5(4) . .
O9 C25 O10 Cd2 8.8(7) . .
C26 C25 O10 Cd2 -169.4(5) . .
N15 Cd2 O10 C25 -64.2(5) 1_566 .
O4 Cd2 O10 C25 158.1(4) . .
O6 Cd2 O10 C25 64.3(4) . .
O3 Cd2 O10 C25 -129.3(4) . .
O9 Cd2 O10 C25 -4.6(4) . .
O12 C39 O11 Cd4 -6.4(7) . .
C40 C39 O11 Cd4 173.5(5) . .
N7 Cd4 O11 C39 59.5(5) 1_544 .
O17 Cd4 O11 C39 -160.9(4) . .
O14 Cd4 O11 C39 -66.7(4) . .
O18 Cd4 O11 C39 126.8(4) . .
O12 Cd4 O11 C39 3.4(4) . .
O11 C39 O12 Cd4 6.2(7) . .
C40 C39 O12 Cd4 -173.7(5) . .
N7 Cd4 O12 C39 -152.4(4) 1_544 .
O17 Cd4 O12 C39 24.1(5) . .
O14 Cd4 O12 C39 119.7(4) . .
O11 Cd4 O12 C39 -3.5(4) . .
O18 Cd4 O12 C39 -64.6(4) . .
O14 C38 O13 Cd3 -114.3(5) . .
C36 C38 O13 Cd3 68.0(6) . .
N8 Cd3 O13 C38 -141.2(4) . .
O20 Cd3 O13 C38 13.8(4) . .
O16 Cd3 O13 C38 129.7(4) . .
O15 Cd3 O13 C38 -66.5(4) . .
O19 Cd3 O13 C38 35.7(5) . .
O13 C38 O14 Cd4 4.4(7) . .
C36 C38 O14 Cd4 -177.8(4) . .
N7 Cd4 O14 C38 171.7(4) 1_544 .
O17 Cd4 O14 C38 56.5(4) . .
O11 Cd4 O14 C38 -38.0(4) . .
O18 Cd4 O14 C38 102.9(5) . .
O12 Cd4 O14 C38 -88.1(4) . .
C39 Cd4 O14 C38 -63.8(4) . .
N3 C37 O15 Cd3 158.4(3) . .
C36 C37 O15 Cd3 -21.3(7) . .
N8 Cd3 O15 C37 163.6(4) . .
O20 Cd3 O15 C37 -51.1(4) . .
O16 Cd3 O15 C37 93.7(5) . .
O13 Cd3 O15 C37 44.6(4) . .
O19 Cd3 O15 C37 -96.3(4) . .
O17 C53 O16 Cd3 -11.6(6) . .
C54 C53 O16 Cd3 171.2(3) . .
N8 Cd3 O16 C53 -166.0(4) . .
O20 Cd3 O16 C53 43.9(4) . .
O13 Cd3 O16 C53 -50.4(4) . .
O15 Cd3 O16 C53 -96.9(5) . .
O19 Cd3 O16 C53 92.5(4) . .
O16 C53 O17 Cd4 115.9(5) . .
C54 C53 O17 Cd4 -67.0(5) . .
N7 Cd4 O17 C53 142.5(4) 1_544 .
O14 Cd4 O17 C53 -128.8(4) . .
O11 Cd4 O17 C53 -11.5(4) . .
O18 Cd4 O17 C53 67.2(4) . .
O12 Cd4 O17 C53 -33.7(5) . .
C39 Cd4 O17 C53 -21.4(5) . .
N10 C58 O18 Cd4 -155.5(3) . .
C54 C58 O18 Cd4 24.2(7) . .
N7 Cd4 O18 C58 -166.0(4) 1_544 .
O17 Cd4 O18 C58 -47.4(4) . .
O14 Cd4 O18 C58 -96.6(5) . .
O11 Cd4 O18 C58 48.6(4) . .
O12 Cd4 O18 C58 95.1(4) . .
C39 Cd4 O18 C58 70.4(4) . .
O20 C80 O19 Cd3 -8.6(6) . .
C77 C80 O19 Cd3 170.7(5) . .
N8 Cd3 O19 C80 154.5(4) . .
O20 Cd3 O19 C80 5.1(4) . .
O16 Cd3 O19 C80 -117.2(4) . .
O13 Cd3 O19 C80 -22.7(5) . .
O15 Cd3 O19 C80 66.5(4) . .
O19 C80 O20 Cd3 10.0(7) . .
C77 C80 O20 Cd3 -169.3(4) . .
N8 Cd3 O20 C80 -60.1(5) . .
O16 Cd3 O20 C80 64.9(4) . .
O13 Cd3 O20 C80 158.7(4) . .
O15 Cd3 O20 C80 -128.8(4) . .
O19 Cd3 O20 C80 -5.0(3) . .
N11 C72 O21 Cd5 157.4(3) . 2_546
C68 C72 O21 Cd5 -22.9(7) . 2_546
O23 C67 O22 Cd5 -118.3(5) . 2_546
C68 C67 O22 Cd5 66.1(6) . 2_546
O22 C67 O23 Cd5 11.1(7) . .
C68 C67 O23 Cd5 -173.2(4) . .
N12 Cd5 O23 C67 164.5(4) . .
O22 Cd5 O23 C67 50.2(4) 2_546 .
O25 Cd5 O23 C67 -46.7(5) . .
O21 Cd5 O23 C67 92.2(6) 2_546 .
O24 Cd5 O23 C67 -95.7(4) . .
O25 C66 O24 Cd5 6.8(7) . .
C63 C66 O24 Cd5 -171.5(6) . .
N12 Cd5 O24 C66 -156.0(4) . .
O22 Cd5 O24 C66 23.1(6) 2_546 .
O23 Cd5 O24 C66 116.0(4) . .
O25 Cd5 O24 C66 -4.0(4) . .
O21 Cd5 O24 C66 -66.9(4) 2_546 .
O24 C66 O25 Cd5 -7.7(8) . .
C63 C66 O25 Cd5 170.6(5) . .
N12 Cd5 O25 C66 54.3(6) . .
O22 Cd5 O25 C66 -161.1(4) 2_546 .
O23 Cd5 O25 C66 -66.5(5) . .
O21 Cd5 O25 C66 126.5(5) 2_546 .
O24 Cd5 O25 C66 4.1(4) . .
