#------------------------------------------------------------------------------
#$Date: 2017-04-04 04:52:26 +0200 (Tue 04 de Apr de 2017) $
#$Revision: 194678 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/79/7227966.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_7227966
loop_
_publ_author_name
'Chen, Dong-Hui'
'Lin, Ling'
'Sheng, Tianlu'
'Wen, Yuehong'
'Hu, Shengmin'
'Fu, Ruibiao'
'Zhuo, Chao'
'Li, Haoran'
'Wu, Xintao'
_publ_section_title
;
 Syntheses, structures and luminescence properties of five coordination
 polymers based on designed 2,7-bis(4-benzoic acid)-N-(4-benzoic acid)
 carbazole
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00361G
_journal_year                    2017
_chemical_formula_sum            'C278 H276 Cd9 N25 O62'
_chemical_formula_weight         5970.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-18 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.523(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8325(19)
_cell_length_b                   22.884(3)
_cell_length_c                   36.596(5)
_cell_measurement_reflns_used    37874
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0290
_cell_volume                     13145(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            130506
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7661
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6094
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         2.787
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.389(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3420
_refine_ls_number_reflns         46757
_refine_ls_number_restraints     385
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0751P)²+6.5027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                43537
_reflns_number_total             46757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00361g2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               7227966
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
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
Cd3 Cd -0.03144(2) 0.725844(18) 0.206692(13) 0.01829(9) Uani 1 1 d .
Cd4 Cd 0.64496(2) 0.697413(18) 0.375948(13) 0.01890(9) Uani 1 1 d .
Cd6 Cd 1.11555(3) 1.19566(2) 0.352911(15) 0.02551(10) Uani 1 1 d .
Cd7 Cd -0.49410(3) 1.24296(2) 0.235827(15) 0.02611(10) Uani 1 1 d .
O1 O -0.1583(3) 0.7072(2) 0.23918(14) 0.0261(10) Uani 1 1 d .
O2 O -0.1691(3) 0.7501(2) 0.18525(14) 0.0251(10) Uani 1 1 d .
O3 O -0.4802(6) 1.1413(3) 0.2375(3) 0.078(2) Uani 1 1 d U
O4 O -0.5904(4) 1.1732(3) 0.2024(2) 0.0596(19) Uani 1 1 d .
O5 O -0.4918(4) 0.3403(2) 0.23985(19) 0.0472(15) Uani 1 1 d .
O6 O -0.6088(4) 0.3088(3) 0.20677(19) 0.0464(15) Uani 1 1 d .
O7 O -0.4216(3) 0.2522(2) 0.18109(15) 0.0302(11) Uani 1 1 d .
O8 O -0.3469(3) 0.2362(3) 0.23547(16) 0.0359(12) Uani 1 1 d .
O9 O -0.0400(3) 0.6261(2) 0.20165(16) 0.0294(11) Uani 1 1 d .
O10 O 0.0070(3) 0.6605(2) 0.15206(17) 0.0338(12) Uani 1 1 d .
O11 O 0.0198(3) -0.20205(18) 0.16966(14) 0.0221(10) Uani 1 1 d .
O12 O -0.0252(3) -0.16935(18) 0.21973(14) 0.0256(10) Uani 1 1 d .
O25 O 0.7716(3) 0.6780(2) 0.34015(14) 0.0275(10) Uani 1 1 d .
O26 O 0.7863(3) 0.7102(2) 0.39742(15) 0.0289(11) Uani 1 1 d .
O27 O 1.1089(4) 0.2975(2) 0.3398(2) 0.0462(16) Uani 1 1 d .
O28 O 1.2132(3) 0.2645(2) 0.38064(16) 0.0304(11) Uani 1 1 d .
O29 O 1.1004(3) 1.0954(2) 0.34577(16) 0.0366(12) Uani 1 1 d .
O30 O 1.2073(3) 1.1265(2) 0.38624(16) 0.0330(11) Uani 1 1 d .
O31 O 0.9648(3) 1.1932(2) 0.34528(15) 0.0275(10) Uani 1 1 d .
O32 O 1.0320(3) 1.2075(2) 0.40101(16) 0.0330(11) Uani 1 1 d .
O33 O 0.6480(3) 0.80279(19) 0.36530(14) 0.0250(10) Uani 1 1 d .
O34 O 0.5966(3) 0.76789(19) 0.41393(14) 0.0246(10) Uani 1 1 d .
O35 O 0.6469(3) 1.5979(2) 0.38008(18) 0.0374(13) Uani 1 1 d .
O36 O 0.6029(3) 1.6311(2) 0.43061(19) 0.0398(14) Uani 1 1 d .
O45 O 1.1773(5) 1.1892(4) 0.3012(2) 0.074(2) Uani 1 1 d U
O46 O -0.4959(5) 1.2432(3) 0.2989(2) 0.0596(19) Uani 1 1 d .
N1 N -0.5656(3) 0.7415(2) 0.20052(19) 0.0274(13) Uani 1 1 d .
N2 N -0.0405(3) 0.2268(2) 0.14041(18) 0.0253(12) Uani 1 1 d .
N5 N 1.1816(3) 0.6959(2) 0.38233(18) 0.0245(12) Uani 1 1 d .
N6 N 0.6451(3) 1.1980(2) 0.4354(2) 0.0293(14) Uani 1 1 d .
N27 N 0.0927(3) 0.7157(3) 0.24629(17) 0.0255(12) Uani 1 1 d .
N50 N 0.5186(3) 0.6970(2) 0.33587(17) 0.0261(12) Uani 1 1 d .
N72 N 1.2095(9) 1.2178(7) 0.2486(3) 0.101(4) Uani 1 1 d U
N74 N -0.5575(7) 1.2129(6) 0.3455(3) 0.097(4) Uani 1 1 d U
C1 C -0.2029(4) 0.7302(3) 0.2121(2) 0.0208(13) Uani 1 1 d .
C2 C -0.2981(4) 0.7352(3) 0.2105(2) 0.0215(13) Uani 1 1 d .
C3 C -0.3442(4) 0.7663(3) 0.18227(19) 0.0233(13) Uani 1 1 d .
H3 H -0.3161 0.7849 0.1648 0.028 Uiso 1 1 calc R
C4 C -0.4324(4) 0.7700(3) 0.17982(19) 0.0242(13) Uani 1 1 d .
H4 H -0.4629 0.7921 0.1613 0.029 Uiso 1 1 calc R
C5 C -0.4743(4) 0.7408(3) 0.2049(2) 0.0242(14) Uani 1 1 d .
C5EA C 0.0076(4) 0.2766(3) 0.13326(19) 0.0231(13) Uani 1 1 d .
C6 C -0.4296(4) 0.7093(3) 0.2338(2) 0.0303(15) Uani 1 1 d .
H6 H -0.4583 0.6897 0.2507 0.036 Uiso 1 1 calc R
C7 C -0.3411(4) 0.7079(3) 0.2369(2) 0.0298(15) Uani 1 1 d .
H7 H -0.3102 0.6887 0.2567 0.036 Uiso 1 1 calc R
C8 C -0.6164(4) 0.7914(3) 0.1949(2) 0.0241(14) Uani 1 1 d .
C9 C -0.5929(4) 0.8491(3) 0.20046(19) 0.0239(13) Uani 1 1 d .
H9 H -0.5364 0.8592 0.2081 0.029 Uiso 1 1 calc R
C10 C -0.6554(4) 0.8919(3) 0.1945(2) 0.0246(14) Uani 1 1 d .
C11 C -0.7409(4) 0.8751(3) 0.1815(2) 0.0282(15) Uani 1 1 d .
H11 H -0.7824 0.9039 0.1767 0.034 Uiso 1 1 calc R
C12 C -0.7634(4) 0.8178(3) 0.1760(2) 0.0295(15) Uani 1 1 d .
H12 H -0.8193 0.8077 0.1673 0.035 Uiso 1 1 calc R
C13 C -0.7011(4) 0.7744(3) 0.1836(2) 0.0235(13) Uani 1 1 d .
C14 C -0.7029(4) 0.7108(3) 0.1823(2) 0.0241(14) Uani 1 1 d .
C15 C -0.7640(4) 0.6687(3) 0.1739(2) 0.0311(16) Uani 1 1 d .
H15 H -0.8195 0.6797 0.1652 0.037 Uiso 1 1 calc R
C16 C -0.7439(4) 0.6100(3) 0.1782(2) 0.0366(18) Uani 1 1 d .
H16 H -0.7866 0.5822 0.1733 0.044 Uiso 1 1 calc R
C17 C -0.6589(4) 0.5917(3) 0.1899(2) 0.0267(14) Uani 1 1 d .
C18 C -0.5942(4) 0.6350(3) 0.1966(2) 0.0258(14) Uani 1 1 d .
H18 H -0.5374 0.6244 0.2029 0.031 Uiso 1 1 calc R
C19 C -0.6173(4) 0.6921(3) 0.1935(2) 0.0249(14) Uani 1 1 d .
C20 C -0.6305(4) 0.9540(3) 0.20072(19) 0.0233(13) Uani 1 1 d .
C21 C -0.5577(4) 0.9685(3) 0.2251(2) 0.0284(14) Uani 1 1 d .
H21 H -0.5269 0.9392 0.2385 0.034 Uiso 1 1 calc R
C22 C -0.5308(5) 1.0266(3) 0.2293(2) 0.0346(16) Uani 1 1 d .
H22 H -0.4813 1.0353 0.2450 0.042 Uiso 1 1 calc R
C23 C -0.5762(5) 1.0710(3) 0.2109(2) 0.0295(15) Uani 1 1 d .
C24 C -0.6507(5) 1.0580(3) 0.1880(2) 0.0346(16) Uani 1 1 d .
H24 H -0.6827 1.0880 0.1759 0.042 Uiso 1 1 calc R
C25 C -0.6784(5) 1.0000(3) 0.1827(2) 0.0315(15) Uani 1 1 d .
H25 H -0.7285 0.9919 0.1673 0.038 Uiso 1 1 calc R
C26 C -0.5480(6) 1.1328(4) 0.2169(3) 0.0406(18) Uani 1 1 d .
C27 C -0.6353(5) 0.5301(3) 0.1961(2) 0.0322(16) Uani 1 1 d .
C28 C -0.6908(5) 0.4842(3) 0.1846(2) 0.0356(17) Uani 1 1 d .
H28 H -0.7443 0.4929 0.1720 0.043 Uiso 1 1 calc R
C29 C -0.6687(6) 0.4268(3) 0.1914(2) 0.0387(18) Uani 1 1 d .
H29 H -0.7067 0.3971 0.1831 0.046 Uiso 1 1 calc R
C30 C -0.5888(5) 0.4129(3) 0.2108(2) 0.0329(16) Uani 1 1 d .
C31 C -0.5343(6) 0.4561(3) 0.2225(2) 0.0419(19) Uani 1 1 d .
H31 H -0.4812 0.4472 0.2353 0.050 Uiso 1 1 calc R
C32 C -0.5575(5) 0.5142(3) 0.2156(3) 0.0409(19) Uani 1 1 d .
H32 H -0.5193 0.5434 0.2243 0.049 Uiso 1 1 calc R
C33 C -0.5637(6) 0.3506(3) 0.2195(2) 0.0381(18) Uani 1 1 d .
C34 C -0.3522(4) 0.2417(3) 0.2012(2) 0.0247(14) Uani 1 1 d .
C35 C -0.2723(4) 0.2349(3) 0.1833(2) 0.0250(14) Uani 1 1 d .
C36 C -0.2023(4) 0.2059(3) 0.2030(2) 0.0282(14) Uani 1 1 d .
H36 H -0.2069 0.1895 0.2259 0.034 Uiso 1 1 calc R
C37 C -0.1267(4) 0.2021(3) 0.1882(2) 0.0290(15) Uani 1 1 d .
H37 H -0.0807 0.1822 0.2009 0.035 Uiso 1 1 calc R
C38 C -0.1189(4) 0.2278(3) 0.1545(2) 0.0235(13) Uani 1 1 d .
C39 C -0.1887(4) 0.2551(3) 0.1341(2) 0.0257(14) Uani 1 1 d .
H39 H -0.1844 0.2707 0.1110 0.031 Uiso 1 1 calc R
C40 C -0.2656(4) 0.2584(3) 0.1494(2) 0.0257(13) Uani 1 1 d .
H40 H -0.3125 0.2767 0.1362 0.031 Uiso 1 1 calc R
C41 C 0.0119(4) 0.1780(3) 0.13901(18) 0.0200(12) Uani 1 1 d .
C42 C -0.0043(4) 0.1200(3) 0.1479(2) 0.0226(13) Uani 1 1 d .
H42 H -0.0556 0.1093 0.1558 0.027 Uiso 1 1 calc R
C43 C 0.0586(4) 0.0791(3) 0.14456(19) 0.0229(13) Uani 1 1 d .
C44 C 0.1337(4) 0.0946(3) 0.1320(2) 0.0242(13) Uani 1 1 d .
H44 H 0.1735 0.0658 0.1288 0.029 Uiso 1 1 calc R
C45 C 0.1515(4) 0.1526(3) 0.1239(2) 0.0249(13) Uani 1 1 d .
H45 H 0.2032 0.1627 0.1161 0.030 Uiso 1 1 calc R
C46 C 0.0906(4) 0.1948(3) 0.1278(2) 0.0223(13) Uani 1 1 d .
C47 C 0.0872(4) 0.2579(3) 0.12489(18) 0.0197(12) Uani 1 1 d .
C48 C 0.1462(4) 0.3014(3) 0.1189(2) 0.0291(15) Uani 1 1 d .
H48 H 0.1990 0.2910 0.1123 0.035 Uiso 1 1 calc R
C49 C 0.1262(4) 0.3597(3) 0.1226(2) 0.0258(14) Uani 1 1 d .
H49 H 0.1659 0.3883 0.1188 0.031 Uiso 1 1 calc R
C50 C 0.0471(4) 0.3763(3) 0.13206(19) 0.0228(13) Uani 1 1 d .
C52 C -0.0143(4) 0.3339(3) 0.13652(19) 0.0224(13) Uani 1 1 d .
H52 H -0.0684 0.3444 0.1415 0.027 Uiso 1 1 calc R
C53 C 0.0452(4) 0.0162(3) 0.15606(19) 0.0224(13) Uani 1 1 d .
C54 C 0.0098(4) 0.0050(3) 0.1890(2) 0.0269(14) Uani 1 1 d .
H54 H -0.0051 0.0359 0.2033 0.032 Uiso 1 1 calc R
C55 C -0.0025(4) -0.0519(3) 0.1998(2) 0.0249(13) Uani 1 1 d .
H55 H -0.0233 -0.0592 0.2219 0.030 Uiso 1 1 calc R
C56 C 0.0164(4) -0.0990(3) 0.1772(2) 0.0234(13) Uani 1 1 d .
C57 C 0.0528(4) -0.0873(3) 0.1452(2) 0.0229(13) Uani 1 1 d .
H57 H 0.0684 -0.1182 0.1309 0.027 Uiso 1 1 calc R
C58 C 0.0662(4) -0.0300(3) 0.13446(19) 0.0230(13) Uani 1 1 d .
H58 H 0.0892 -0.0228 0.1128 0.028 Uiso 1 1 calc R
C59 C 0.0020(3) -0.1607(3) 0.1902(2) 0.0215(13) Uani 1 1 d .
C60 C 0.0297(4) 0.4394(3) 0.13973(19) 0.0220(12) Uani 1 1 d .
C61 C 0.0726(4) 0.4846(3) 0.1250(2) 0.0235(13) Uani 1 1 d .
H61 H 0.1119 0.4760 0.1090 0.028 Uiso 1 1 calc R
C62 C 0.0579(4) 0.5439(3) 0.13380(18) 0.0209(12) Uani 1 1 d .
H62 H 0.0867 0.5738 0.1234 0.025 Uiso 1 1 calc R
C63 C -0.0006(4) 0.5569(3) 0.15823(19) 0.0222(13) Uani 1 1 d .
C64 C -0.0452(4) 0.5106(3) 0.1722(2) 0.0308(16) Uani 1 1 d .
H64 H -0.0852 0.5186 0.1880 0.037 Uiso 1 1 calc R
C65 C -0.0307(4) 0.4547(3) 0.1628(2) 0.0319(16) Uani 1 1 d .
H65 H -0.0623 0.4251 0.1720 0.038 Uiso 1 1 calc R
C66 C -0.0122(4) 0.6187(3) 0.1700(2) 0.0264(14) Uani 1 1 d .
C133 C 0.8169(4) 0.6946(3) 0.3691(2) 0.0231(13) Uani 1 1 d .
C134 C 0.9131(4) 0.6958(3) 0.37081(19) 0.0213(12) Uani 1 1 d .
C135 C 0.9609(4) 0.7247(3) 0.39997(19) 0.0220(12) Uani 1 1 d .
H135 H 0.9338 0.7435 0.4177 0.026 Uiso 1 1 calc R
C136 C 1.0497(4) 0.7255(3) 0.4025(2) 0.0246(13) Uani 1 1 d .
H136 H 1.0811 0.7453 0.4219 0.030 Uiso 1 1 calc R
C137 C 1.0911(4) 0.6976(3) 0.3771(2) 0.0233(13) Uani 1 1 d .
C138 C 1.0443(4) 0.6682(3) 0.3471(2) 0.0286(14) Uani 1 1 d .
H138 H 1.0723 0.6492 0.3296 0.034 Uiso 1 1 calc R
C139 C 0.9557(4) 0.6679(3) 0.3441(2) 0.0257(14) Uani 1 1 d .
H139 H 0.9243 0.6491 0.3242 0.031 Uiso 1 1 calc R
C140 C 1.2330(4) 0.7451(3) 0.38939(19) 0.0215(13) Uani 1 1 d .
C141 C 1.2107(4) 0.8028(3) 0.3843(2) 0.0249(14) Uani 1 1 d .
H141 H 1.1543 0.8136 0.3771 0.030 Uiso 1 1 calc R
C142 C 1.2743(4) 0.8445(3) 0.39025(19) 0.0242(13) Uani 1 1 d .
C143 C 1.3583(4) 0.8281(3) 0.4024(2) 0.0292(15) Uani 1 1 d .
H143 H 1.3997 0.8570 0.4070 0.035 Uiso 1 1 calc R
C144 C 1.3813(4) 0.7702(3) 0.4077(2) 0.0302(16) Uani 1 1 d .
H144 H 1.4377 0.7599 0.4152 0.036 Uiso 1 1 calc R
C145 C 1.3168(4) 0.7268(3) 0.4014(2) 0.0235(14) Uani 1 1 d .
C146 C 1.3169(4) 0.6637(3) 0.4015(2) 0.0259(14) Uani 1 1 d .
C147 C 1.3791(4) 0.6210(3) 0.4107(2) 0.0289(15) Uani 1 1 d .
H147 H 1.4343 0.6313 0.4204 0.035 Uiso 1 1 calc R
C148 C 1.3565(4) 0.5630(3) 0.4050(2) 0.0297(15) Uani 1 1 d .
H148 H 1.3980 0.5342 0.4099 0.036 Uiso 1 1 calc R
C149 C 1.2722(4) 0.5463(3) 0.3920(2) 0.0251(13) Uani 1 1 d .
C150 C 1.2095(4) 0.5878(3) 0.3846(2) 0.0260(14) Uani 1 1 d .
H150 H 1.1533 0.5772 0.3769 0.031 Uiso 1 1 calc R
C151 C 1.2331(4) 0.6465(3) 0.3891(2) 0.0233(13) Uani 1 1 d .
C152 C 1.2500(4) 0.9067(3) 0.38353(19) 0.0213(12) Uani 1 1 d .
C153 C 1.1762(4) 0.9214(3) 0.3600(2) 0.0307(15) Uani 1 1 d .
H153 H 1.1448 0.8921 0.3469 0.037 Uiso 1 1 calc R
C154 C 1.1491(4) 0.9785(3) 0.3559(2) 0.0274(14) Uani 1 1 d .
H154 H 1.0990 0.9872 0.3407 0.033 Uiso 1 1 calc R
C155 C 1.1966(4) 1.0238(3) 0.37468(19) 0.0238(13) Uani 1 1 d .
C156 C 1.2699(4) 1.0099(3) 0.3974(2) 0.0263(14) Uani 1 1 d .
H156 H 1.3020 1.0396 0.4097 0.032 Uiso 1 1 calc R
C157 C 1.2965(4) 0.9535(3) 0.4022(2) 0.0269(14) Uani 1 1 d .
H157 H 1.3460 0.9455 0.4181 0.032 Uiso 1 1 calc R
C158 C 1.1663(4) 1.0847(3) 0.3686(2) 0.0249(13) Uani 1 1 d .
C159 C 1.2505(4) 0.4839(3) 0.3845(2) 0.0262(14) Uani 1 1 d .
C160 C 1.2968(4) 0.4377(3) 0.4025(2) 0.0250(13) Uani 1 1 d .
H160 H 1.3448 0.4457 0.4193 0.030 Uiso 1 1 calc R
C161 C 1.2725(4) 0.3802(3) 0.3957(2) 0.0280(14) Uani 1 1 d .
H161 H 1.3039 0.3502 0.4080 0.034 Uiso 1 1 calc R
C162 C 1.2015(4) 0.3673(3) 0.3707(2) 0.0286(15) Uani 1 1 d .
C163 C 1.1547(4) 0.4130(3) 0.3518(2) 0.0305(15) Uani 1 1 d .
H163 H 1.1067 0.4050 0.3351 0.037 Uiso 1 1 calc R
C164 C 1.1816(4) 0.4699(3) 0.3587(2) 0.0301(15) Uani 1 1 d .
H164 H 1.1521 0.5000 0.3455 0.036 Uiso 1 1 calc R
C165 C 1.1712(4) 0.3057(3) 0.3633(2) 0.0280(14) Uani 1 1 d .
C166 C 0.9644(4) 1.1996(3) 0.3794(2) 0.0229(13) Uani 1 1 d .
C167 C 0.8811(4) 1.1983(3) 0.3946(2) 0.0258(14) Uani 1 1 d .
C168 C 0.8740(4) 1.2216(3) 0.4292(2) 0.0313(16) Uani 1 1 d .
H168 H 0.9217 1.2373 0.4434 0.038 Uiso 1 1 calc R
C169 C 0.7967(4) 1.2216(3) 0.4426(2) 0.0290(15) Uani 1 1 d .
H169 H 0.7925 1.2376 0.4656 0.035 Uiso 1 1 calc R
C170 C 0.7250(4) 1.1979(3) 0.4219(2) 0.0269(15) Uani 1 1 d .
C171 C 0.7323(4) 1.1736(3) 0.3879(2) 0.0353(17) Uani 1 1 d .
H171 H 0.6849 1.1568 0.3741 0.042 Uiso 1 1 calc R
C172 C 0.8102(5) 1.1743(4) 0.3741(3) 0.0381(17) Uani 1 1 d .
H172 H 0.8145 1.1585 0.3510 0.046 Uiso 1 1 calc R
C173 C 0.6016(4) 1.2464(3) 0.4445(2) 0.0249(14) Uani 1 1 d .
C174 C 0.6212(4) 1.3058(3) 0.4405(2) 0.0230(13) Uani 1 1 d .
H174 H 0.6729 1.3167 0.4331 0.028 Uiso 1 1 calc R
C175 C 0.5633(4) 1.3475(3) 0.44777(19) 0.0220(12) Uani 1 1 d .
C176 C 0.4853(4) 1.3300(3) 0.4601(2) 0.0249(13) Uani 1 1 d .
H176 H 0.4464 1.3584 0.4652 0.030 Uiso 1 1 calc R
C177 C 0.4665(4) 1.2713(3) 0.4647(2) 0.0247(14) Uani 1 1 d .
H177 H 0.4162 1.2605 0.4735 0.030 Uiso 1 1 calc R
C178 C 0.5236(4) 1.2291(3) 0.4561(2) 0.0217(13) Uani 1 1 d .
C179 C 0.5212(4) 1.1662(3) 0.45337(19) 0.0219(12) Uani 1 1 d .
C180 C 0.4631(4) 1.1223(3) 0.46072(19) 0.0229(13) Uani 1 1 d .
H180 H 0.4138 1.1324 0.4705 0.027 Uiso 1 1 calc R
C181 C 0.4793(4) 1.0644(3) 0.45340(19) 0.0227(13) Uani 1 1 d .
H181 H 0.4412 1.0358 0.4589 0.027 Uiso 1 1 calc R
C182 C 0.5528(4) 1.0480(3) 0.43771(19) 0.0225(13) Uani 1 1 d .
C183 C 0.6120(4) 1.0899(3) 0.4310(2) 0.0280(15) Uani 1 1 d .
H183 H 0.6611 1.0794 0.4211 0.034 Uiso 1 1 calc R
C184 C 0.5966(4) 1.1479(3) 0.4395(2) 0.0252(14) Uani 1 1 d .
C185 C 0.5803(4) 1.4108(3) 0.44008(19) 0.0213(13) Uani 1 1 d .
C186 C 0.5435(4) 1.4557(3) 0.45714(19) 0.0251(13) Uani 1 1 d .
H186 H 0.5081 1.4471 0.4748 0.030 Uiso 1 1 calc R
C187 C 0.5579(4) 1.5136(3) 0.44869(19) 0.0245(13) Uani 1 1 d .
H187 H 0.5323 1.5432 0.4607 0.029 Uiso 1 1 calc R
C188 C 0.6096(4) 1.5273(3) 0.4226(2) 0.0259(14) Uani 1 1 d .
C189 C 0.6491(5) 1.4830(3) 0.4059(2) 0.0338(16) Uani 1 1 d .
H189 H 0.6848 1.4919 0.3884 0.041 Uiso 1 1 calc R
C190 C 0.6357(5) 1.4249(3) 0.4151(2) 0.0331(16) Uani 1 1 d .
H190 H 0.6643 1.3953 0.4043 0.040 Uiso 1 1 calc R
C191 C 0.6205(4) 1.5894(3) 0.4103(2) 0.0276(15) Uani 1 1 d .
C192 C 0.5678(4) 0.9866(3) 0.4271(2) 0.0225(13) Uani 1 1 d .
C193 C 0.6043(4) 0.9758(3) 0.3955(2) 0.0271(14) Uani 1 1 d .
H193 H 0.6183 1.0071 0.3812 0.032 Uiso 1 1 calc R
C194 C 0.6206(4) 0.9186(3) 0.3845(2) 0.0276(14) Uani 1 1 d .
H194 H 0.6449 0.9120 0.3631 0.033 Uiso 1 1 calc R
C195 C 0.5998(4) 0.8712(3) 0.40625(19) 0.0206(12) Uani 1 1 d .
C196 C 0.5634(4) 0.8821(3) 0.43825(17) 0.0197(12) Uani 1 1 d .
H196 H 0.5498 0.8511 0.4529 0.024 Uiso 1 1 calc R
C197 C 0.5474(4) 0.9386(3) 0.44819(19) 0.0216(13) Uani 1 1 d .
H197 H 0.5225 0.9452 0.4695 0.026 Uiso 1 1 calc R
C198 C 0.6175(4) 0.8104(2) 0.3939(2) 0.0209(13) Uani 1 1 d .
C209 C 0.4667(4) 0.6510(3) 0.3343(2) 0.0318(16) Uani 1 1 d .
H209 H 0.4878 0.6162 0.3449 0.038 Uiso 1 1 calc R
C210 C 0.3829(4) 0.6522(3) 0.3176(2) 0.0312(16) Uani 1 1 d .
H210 H 0.3492 0.6189 0.3173 0.037 Uiso 1 1 calc R
C211 C 0.3495(4) 0.7039(3) 0.30123(19) 0.0258(13) Uani 1 1 d .
C212 C 0.4022(4) 0.7515(3) 0.3032(2) 0.0331(16) Uani 1 1 d .
H212 H 0.3824 0.7869 0.2929 0.040 Uiso 1 1 calc R
C213 C 0.4870(5) 0.7469(3) 0.3209(3) 0.0375(18) Uani 1 1 d .
H213 H 0.5219 0.7798 0.3221 0.045 Uiso 1 1 calc R
C214 C 0.1316(4) 0.6643(3) 0.2522(2) 0.0330(17) Uani 1 1 d .
H214 H 0.1017 0.6307 0.2442 0.040 Uiso 1 1 calc R
C215 C 0.2157(4) 0.6583(3) 0.2697(2) 0.0310(16) Uani 1 1 d .
H215 H 0.2409 0.6215 0.2724 0.037 Uiso 1 1 calc R
C216 C 0.2606(4) 0.7073(3) 0.28294(19) 0.0273(14) Uani 1 1 d .
C217 C 0.2183(4) 0.7603(3) 0.2787(2) 0.0320(16) Uani 1 1 d .
H217 H 0.2452 0.7942 0.2883 0.038 Uiso 1 1 calc R
C218 C 0.1362(4) 0.7633(3) 0.2603(2) 0.0322(17) Uani 1 1 d .
H218 H 0.1098 0.7997 0.2574 0.039 Uiso 1 1 calc R
C219 C -0.4936(10) 1.1387(5) 0.3210(5) 0.101(5) Uani 1 1 d DU
H21A H -0.5438 1.1151 0.3155 0.151 Uiso 1 1 calc R
H21B H -0.4655 1.1290 0.3451 0.151 Uiso 1 1 calc R
H21C H -0.4558 1.1315 0.3030 0.151 Uiso 1 1 calc R
C220 C -0.5191(8) 1.2043(5) 0.3200(4) 0.073(3) Uani 1 1 d DU
C221 C -0.5753(10) 1.2850(7) 0.3477(5) 0.101(5) Uani 1 1 d U
H22A H -0.6355 1.2921 0.3453 0.151 Uiso 1 1 calc R
H22B H -0.5515 1.3044 0.3282 0.151 Uiso 1 1 calc R
H22C H -0.5490 1.2997 0.3710 0.151 Uiso 1 1 calc R
C222 C -0.5989(8) 1.1759(5) 0.3684(4) 0.072(3) Uani 1 1 d U
H22D H -0.6566 1.1695 0.3574 0.107 Uiso 1 1 calc R
H22E H -0.5988 1.1939 0.3921 0.107 Uiso 1 1 calc R
H22F H -0.5695 1.1392 0.3712 0.107 Uiso 1 1 calc R
C223 C 1.0658(10) 1.2089(8) 0.2558(5) 0.107(4) Uani 1 1 d U
H22G H 1.0534 1.1847 0.2343 0.160 Uiso 1 1 calc R
H22H H 1.0517 1.2487 0.2495 0.160 Uiso 1 1 calc R
H22I H 1.0328 1.1959 0.2745 0.160 Uiso 1 1 calc R
C224 C 1.1555(9) 1.2047(6) 0.2696(4) 0.075(3) Uani 1 1 d U
C225 C 1.2977(10) 1.2150(7) 0.2645(5) 0.098(4) Uani 1 1 d U
H22J H 1.3011 1.2056 0.2902 0.146 Uiso 1 1 calc R
H22K H 1.3243 1.2522 0.2617 0.146 Uiso 1 1 calc R
H22L H 1.3264 1.1855 0.2521 0.146 Uiso 1 1 calc R
C226 C 1.1941(11) 1.2393(7) 0.2118(5) 0.102(4) Uani 1 1 d U
H22M H 1.1966 1.2076 0.1948 0.153 Uiso 1 1 calc R
H22N H 1.2365 1.2679 0.2081 0.153 Uiso 1 1 calc R
H22O H 1.1387 1.2570 0.2077 0.153 Uiso 1 1 calc R
Cd1 Cd 0.71591(3) 0.793842(18) -0.004631(13) 0.01926(9) Uani 1 1 d .
Cd2 Cd 0.28255(2) 1.250773(18) 0.002451(13) 0.01824(9) Uani 1 1 d .
Cd5 Cd 0.39405(3) 1.241949(18) 0.089717(13) 0.01873(9) Uani 1 1 d .
Cd8 Cd 0.82921(2) 0.786614(18) 0.082208(13) 0.01819(9) Uani 1 1 d .
O13 O 0.7080(3) 0.73289(19) 0.09613(14) 0.0242(10) Uani 1 1 d .
O14 O 0.6855(2) 0.80394(18) 0.05527(13) 0.0185(9) Uani 1 1 d .
O15 O 0.3880(3) 0.3386(2) 0.08956(16) 0.0330(11) Uani 1 1 d .
O16 O 0.2736(3) 0.3139(2) 0.05051(16) 0.0333(12) Uani 1 1 d .
O17 O 0.3347(3) 1.15691(18) 0.08033(14) 0.0253(10) Uani 1 1 d .
O18 O 0.2416(3) 1.1697(2) 0.02945(14) 0.0255(10) Uani 1 1 d .
O19 O 0.4256(3) 1.23379(19) 0.02947(14) 0.0224(9) Uani 1 1 d .
O20 O 0.4046(3) 1.3049(2) -0.01154(15) 0.0309(11) Uani 1 1 d .
O21 O 0.7230(3) 1.69683(18) -0.00354(15) 0.0276(10) Uani 1 1 d .
O22 O 0.8382(3) 1.7224(2) 0.03525(16) 0.0313(11) Uani 1 1 d .
O23 O 0.7740(3) 0.88001(18) 0.00405(13) 0.0246(9) Uani 1 1 d .
O24 O 0.8706(3) 0.86629(19) 0.05367(14) 0.0250(10) Uani 1 1 d .
O37 O 0.3457(3) 1.2417(2) 0.14557(15) 0.0306(11) Uani 1 1 d .
H37A H 0.2912 1.2348 0.1430 0.046 Uiso 1 1 d R
H37B H 0.3548 1.2754 0.1564 0.046 Uiso 1 1 d R
O38 O 0.5261(3) 1.2207(2) 0.11287(15) 0.0346(12) Uani 1 1 d .
H38A H 0.5405 1.1867 0.1052 0.052 Uiso 1 1 d R
H38B H 0.5308 1.2200 0.1367 0.052 Uiso 1 1 d R
O39 O 0.2923(3) 1.2015(2) -0.05088(13) 0.0256(10) Uani 1 1 d .
H39A H 0.3342 1.1758 -0.0480 0.038 Uiso 1 1 d R
H39B H 0.3022 1.2257 -0.0686 0.038 Uiso 1 1 d R
O40 O 0.1536(3) 1.2800(2) -0.02197(15) 0.0300(11) Uani 1 1 d .
H40B H 0.1310 1.2552 -0.0389 0.045 Uiso 1 1 d R
O41 O 0.7703(3) 0.79705(19) -0.05932(14) 0.0262(10) Uani 1 1 d .
H41A H 0.7650 0.8316 -0.0685 0.039 Uiso 1 1 d R
H41B H 0.7432 0.7729 -0.0746 0.039 Uiso 1 1 d R
O42 O 0.5838(3) 0.8138(3) -0.02916(16) 0.0401(13) Uani 1 1 d .
H42A H 0.5461 0.7944 -0.0180 0.060 Uiso 1 1 d R
H42B H 0.5753 0.8040 -0.0528 0.060 Uiso 1 1 d R
O43 O 0.9572(3) 0.75386(19) 0.10541(14) 0.0242(10) Uani 1 1 d .
H43A H 0.9822 0.7365 0.0885 0.036 Uiso 1 1 d R
H43B H 0.9528 0.7287 0.1230 0.036 Uiso 1 1 d R
O44 O 0.8222(3) 0.8375(2) 0.13491(13) 0.0244(9) Uani 1 1 d .
H44A H 0.8686 0.8572 0.1409 0.037 Uiso 1 1 d R
H44B H 0.8157 0.8137 0.1527 0.037 Uiso 1 1 d R
N3 N 0.2978(3) 0.7475(2) 0.07354(17) 0.0212(11) Uani 1 1 d .
N4 N 0.8146(3) 1.2892(2) 0.01231(17) 0.0225(11) Uani 1 1 d .
C67 C 0.6588(4) 0.7650(3) 0.07567(17) 0.0180(11) Uani 1 1 d .
C68 C 0.5631(4) 0.7589(3) 0.07479(18) 0.0189(12) Uani 1 1 d .
C69 C 0.5287(3) 0.7195(3) 0.09782(18) 0.0187(12) Uani 1 1 d .
H69 H 0.5648 0.6952 0.1131 0.022 Uiso 1 1 calc R
C70 C 0.4422(4) 0.7161(3) 0.09829(19) 0.0220(13) Uani 1 1 d .
H70 H 0.4202 0.6904 0.1143 0.026 Uiso 1 1 calc R
C71 C 0.3871(3) 0.7514(3) 0.07464(18) 0.0184(12) Uani 1 1 d .
C72 C 0.4213(4) 0.7905(3) 0.05075(19) 0.0213(13) Uani 1 1 d .
H72 H 0.3855 0.8134 0.0344 0.026 Uiso 1 1 calc R
C73 C 0.5100(4) 0.7946(3) 0.05189(19) 0.0218(13) Uani 1 1 d .
H73 H 0.5331 0.8216 0.0370 0.026 Uiso 1 1 calc R
C74 C 0.2489(4) 0.6957(3) 0.06770(19) 0.0200(12) Uani 1 1 d .
C75 C 0.2758(4) 0.6379(3) 0.06978(19) 0.0197(12) Uani 1 1 d .
H75 H 0.3329 0.6288 0.0767 0.024 Uiso 1 1 calc R
C76 C 0.2158(4) 0.5941(3) 0.06140(19) 0.0214(13) Uani 1 1 d .
C77 C 0.1297(4) 0.6094(3) 0.0523(2) 0.0265(14) Uani 1 1 d .
H77 H 0.0899 0.5798 0.0469 0.032 Uiso 1 1 calc R
C78 C 0.1017(4) 0.6662(3) 0.05085(19) 0.0217(13) Uani 1 1 d .
H78 H 0.0442 0.6751 0.0449 0.026 Uiso 1 1 calc R
C79 C 0.1633(4) 0.7109(3) 0.05880(19) 0.0188(12) Uani 1 1 d .
C80 C 0.1579(4) 0.7737(3) 0.0582(2) 0.0210(13) Uani 1 1 d .
C81 C 0.0903(4) 0.8132(3) 0.04948(19) 0.0198(12) Uani 1 1 d .
H81 H 0.0348 0.7996 0.0434 0.024 Uiso 1 1 calc R
C82 C 0.1073(4) 0.8721(3) 0.0500(2) 0.0244(13) Uani 1 1 d .
H82 H 0.0629 0.8984 0.0439 0.029 Uiso 1 1 calc R
C83 C 0.1909(4) 0.8934(3) 0.05969(19) 0.0219(13) Uani 1 1 d .
C84 C 0.2576(4) 0.8546(3) 0.06926(19) 0.0210(13) Uani 1 1 d .
H84 H 0.3122 0.8682 0.0772 0.025 Uiso 1 1 calc R
C85 C 0.2410(4) 0.7949(3) 0.06675(19) 0.0193(12) Uani 1 1 d .
C86 C 0.2440(4) 0.5316(3) 0.06273(19) 0.0192(12) Uani 1 1 d .
C87 C 0.3044(4) 0.5114(3) 0.09107(18) 0.0221(12) Uani 1 1 d .
H87 H 0.3279 0.5371 0.1093 0.027 Uiso 1 1 calc R
C88 C 0.3295(4) 0.4537(3) 0.0922(2) 0.0250(14) Uani 1 1 d .
H88 H 0.3708 0.4408 0.1109 0.030 Uiso 1 1 calc R
C89 C 0.2934(4) 0.4147(3) 0.0655(2) 0.0238(13) Uani 1 1 d .
C90 C 0.2319(4) 0.4338(3) 0.03727(19) 0.0237(13) Uani 1 1 d .
H90 H 0.2067 0.4076 0.0197 0.028 Uiso 1 1 calc R
C91 C 0.2086(4) 0.4923(3) 0.03570(19) 0.0239(13) Uani 1 1 d .
H91 H 0.1691 0.5055 0.0164 0.029 Uiso 1 1 calc R
C92 C 0.3191(4) 0.3509(3) 0.0682(2) 0.0248(14) Uani 1 1 d .
C93 C 0.2103(4) 0.9569(3) 0.05974(18) 0.0194(12) Uani 1 1 d .
C94 C 0.1664(4) 0.9944(3) 0.03340(19) 0.0215(13) Uani 1 1 d .
H94 H 0.1219 0.9797 0.0169 0.026 Uiso 1 1 calc R
C95 C 0.1885(4) 1.0528(3) 0.03165(18) 0.0204(12) Uani 1 1 d .
H95 H 0.1597 1.0769 0.0137 0.024 Uiso 1 1 calc R
C96 C 0.2540(4) 1.0755(3) 0.05687(18) 0.0184(12) Uani 1 1 d .
C97 C 0.2965(4) 1.0389(3) 0.08376(18) 0.0211(12) Uani 1 1 d .
H97 H 0.3396 1.0539 0.1009 0.025 Uiso 1 1 calc R
C98 C 0.2749(4) 0.9810(3) 0.08505(18) 0.0200(12) Uani 1 1 d .
H98 H 0.3039 0.9572 0.1031 0.024 Uiso 1 1 calc R
C99 C 0.2785(4) 1.1396(3) 0.05524(19) 0.0216(12) Uani 1 1 d .
C100 C 0.4535(4) 1.2736(3) 0.00944(18) 0.0199(12) Uani 1 1 d .
C101 C 0.5483(4) 1.2790(3) 0.01026(18) 0.0201(12) Uani 1 1 d .
C102 C 0.6024(4) 1.2425(3) 0.03302(19) 0.0215(13) Uani 1 1 d .
H102 H 0.5793 1.2150 0.0476 0.026 Uiso 1 1 calc R
C103 C 0.6902(4) 1.2464(3) 0.0344(2) 0.0211(13) Uani 1 1 d .
H103 H 0.7257 1.2232 0.0507 0.025 Uiso 1 1 calc R
C104 C 0.7250(4) 1.2856(3) 0.01091(19) 0.0200(12) Uani 1 1 d .
C105 C 0.6703(4) 1.3217(3) -0.0120(2) 0.0241(13) Uani 1 1 d .
H105 H 0.6925 1.3478 -0.0278 0.029 Uiso 1 1 calc R
C106 C 0.5836(4) 1.3189(3) -0.01150(19) 0.0223(13) Uani 1 1 d .
H106 H 0.5481 1.3445 -0.0261 0.027 Uiso 1 1 calc R
C107 C 0.8629(4) 1.3394(3) 0.01650(19) 0.0206(12) Uani 1 1 d .
C108 C 0.8361(4) 1.3984(3) 0.01544(19) 0.0205(12) Uani 1 1 d .
H108 H 0.7787 1.4077 0.0095 0.025 Uiso 1 1 calc R
C109 C 0.8959(4) 1.4422(3) 0.02327(18) 0.0201(12) Uani 1 1 d .
C110 C 0.9837(4) 1.4265(3) 0.03229(19) 0.0229(13) Uani 1 1 d .
H110 H 1.0241 1.4558 0.0377 0.028 Uiso 1 1 calc R
C111 C 1.0092(4) 1.3703(3) 0.03320(19) 0.0214(13) Uani 1 1 d .
H111 H 1.0666 1.3614 0.0392 0.026 Uiso 1 1 calc R
C112 C 0.9491(4) 1.3249(3) 0.02506(18) 0.0210(12) Uani 1 1 d .
C113 C 0.9549(4) 1.2628(3) 0.0263(2) 0.0211(13) Uani 1 1 d .
C114 C 1.0220(4) 1.2230(3) 0.0334(2) 0.0225(13) Uani 1 1 d .
H114 H 1.0780 1.2360 0.0384 0.027 Uiso 1 1 calc R
C115 C 1.0034(3) 1.1642(3) 0.03271(18) 0.0196(12) Uani 1 1 d .
H115 H 1.0477 1.1377 0.0382 0.024 Uiso 1 1 calc R
C116 C 0.9201(4) 1.1426(3) 0.02410(18) 0.0188(12) Uani 1 1 d .
C117 C 0.8526(4) 1.1824(3) 0.0159(2) 0.0231(13) Uani 1 1 d .
H117 H 0.7971 1.1693 0.0095 0.028 Uiso 1 1 calc R
C118 C 0.8704(4) 1.2411(3) 0.0177(2) 0.0198(13) Uani 1 1 d .
C119 C 0.8685(4) 1.5039(3) 0.02275(19) 0.0209(12) Uani 1 1 d .
C120 C 0.8051(4) 1.5244(3) -0.00450(19) 0.0227(13) Uani 1 1 d .
H120 H 0.7803 1.4987 -0.0224 0.027 Uiso 1 1 calc R
C121 C 0.7786(4) 1.5817(3) -0.00542(19) 0.0263(14) Uani 1 1 d .
H121 H 0.7346 1.5938 -0.0232 0.032 Uiso 1 1 calc R
C122 C 0.8174(4) 1.6220(3) 0.02015(18) 0.0203(12) Uani 1 1 d .
C123 C 0.8798(4) 1.6027(3) 0.0473(2) 0.0247(13) Uani 1 1 d .
H123 H 0.9055 1.6290 0.0647 0.030 Uiso 1 1 calc R
C124 C 0.9046(4) 1.5448(3) 0.0490(2) 0.0259(14) Uani 1 1 d .
H124 H 0.9458 1.5327 0.0679 0.031 Uiso 1 1 calc R
C125 C 0.7908(4) 1.6852(3) 0.0172(2) 0.0264(14) Uani 1 1 d .
C126 C 0.9015(3) 1.0793(3) 0.02450(18) 0.0186(12) Uani 1 1 d .
C127 C 0.9461(4) 1.0421(3) 0.05056(19) 0.0221(12) Uani 1 1 d .
H127 H 0.9909 1.0565 0.0671 0.026 Uiso 1 1 calc R
C128 C 0.9231(4) 0.9834(3) 0.05156(19) 0.0226(13) Uani 1 1 d .
H128 H 0.9526 0.9591 0.0692 0.027 Uiso 1 1 calc R
C129 C 0.8570(4) 0.9598(3) 0.02690(19) 0.0217(12) Uani 1 1 d .
C130 C 0.8136(4) 0.9971(3) -0.00014(18) 0.0188(12) Uani 1 1 d .
H130 H 0.7703 0.9823 -0.0173 0.023 Uiso 1 1 calc R
C131 C 0.8356(4) 1.0556(3) -0.00112(18) 0.0199(12) Uani 1 1 d .
H131 H 0.8066 1.0798 -0.0190 0.024 Uiso 1 1 calc R
C132 C 0.8326(3) 0.8967(2) 0.02879(18) 0.0176(12) Uani 1 1 d .
Cd0A Cd 0.83191(3) 1.51776(2) 0.277739(15) 0.02874(11) Uani 1 1 d .
O6BA O 0.8883(4) 1.4265(2) 0.27942(19) 0.0466(14) Uani 1 1 d U
O58 O 0.7195(4) 1.4676(3) 0.2954(2) 0.0524(16) Uani 1 1 d U
O59 O 0.7617(4) 1.5180(2) 0.22011(18) 0.0521(17) Uani 1 1 d .
H59A H 0.7468 1.4813 0.2118 0.078 Uiso 1 1 d R
O60 O 0.7922(3) 1.6140(2) 0.27956(16) 0.0332(11) Uani 1 1 d .
H60A H 0.7600 1.6196 0.2968 0.050 Uiso 1 1 d R
O61 O 0.9583(3) 1.5533(3) 0.26105(17) 0.0417(13) Uani 1 1 d .
H61A H 0.9908 1.5245 0.2558 0.063 Uiso 1 1 d R
H61B H 0.9860 1.5734 0.2790 0.063 Uiso 1 1 d R
N25 N 0.8828(4) 1.5253(2) 0.3392(2) 0.0357(14) Uani 1 1 d .
N45 N 0.8538(5) 1.3406(3) 0.3005(3) 0.0540(18) Uani 1 1 d U
N52 N 0.5991(5) 1.4334(4) 0.3126(3) 0.065(2) Uani 1 1 d U
N108 N 1.0388(5) 1.5199(4) 0.5301(2) 0.0521(19) Uani 1 1 d .
C0NA C 0.5115(7) 1.4374(7) 0.3207(4) 0.098(5) Uani 1 1 d U
H0NA H 0.5063 1.4170 0.3432 0.147 Uiso 1 1 calc R
H0NB H 0.4739 1.4202 0.3009 0.147 Uiso 1 1 calc R
H0NC H 0.4966 1.4777 0.3233 0.147 Uiso 1 1 calc R
C2BA C 0.6338(8) 1.3756(5) 0.3171(4) 0.079(3) Uani 1 1 d U
H2BA H 0.6336 1.3578 0.2933 0.119 Uiso 1 1 calc R
H2BB H 0.5998 1.3526 0.3316 0.119 Uiso 1 1 calc R
H2BC H 0.6912 1.3776 0.3293 0.119 Uiso 1 1 calc R
C8MA C 0.6454(5) 1.4780(4) 0.3025(3) 0.0499(18) Uani 1 1 d U
C9MA C 0.6072(6) 1.5396(5) 0.2974(3) 0.062(2) Uani 1 1 d U
H9MA H 0.5989 1.5554 0.3210 0.093 Uiso 1 1 calc R
H9MB H 0.5534 1.5376 0.2819 0.093 Uiso 1 1 calc R
H9MC H 0.6454 1.5643 0.2861 0.093 Uiso 1 1 calc R
C199 C 0.9589(5) 1.5069(3) 0.3515(2) 0.0341(16) Uani 1 1 d .
H199 H 0.9928 1.4925 0.3346 0.041 Uiso 1 1 calc R
C200 C 0.9924(5) 1.5075(3) 0.3888(2) 0.0366(17) Uani 1 1 d .
H200 H 1.0471 1.4933 0.3960 0.044 Uiso 1 1 calc R
C201 C 0.9464(4) 1.5283(3) 0.4145(2) 0.0299(15) Uani 1 1 d .
C202 C 0.8637(5) 1.5502(3) 0.4022(2) 0.0365(17) Uani 1 1 d .
H202 H 0.8303 1.5665 0.4186 0.044 Uiso 1 1 calc R
C203 C 0.8337(5) 1.5466(3) 0.3639(2) 0.0337(16) Uani 1 1 d .
H203 H 0.7787 1.5593 0.3555 0.040 Uiso 1 1 calc R
C204 C 1.0893(6) 1.5163(4) 0.5049(2) 0.050(2) Uani 1 1 d .
H204 H 1.1471 1.5112 0.5127 0.060 Uiso 1 1 calc R
C205 C 1.0641(5) 1.5193(4) 0.4682(3) 0.046(2) Uani 1 1 d .
H205 H 1.1044 1.5164 0.4519 0.056 Uiso 1 1 calc R
C206 C 0.9766(4) 1.5270(3) 0.4543(2) 0.0343(16) Uani 1 1 d .
C207 C 0.9241(7) 1.5301(6) 0.4807(3) 0.070(3) Uani 1 1 d U
H207 H 0.8658 1.5350 0.4740 0.084 Uiso 1 1 calc R
C208 C 0.9570(9) 1.5261(7) 0.5170(4) 0.085(4) Uani 1 1 d U
H208 H 0.9185 1.5278 0.5341 0.103 Uiso 1 1 calc R
C243 C 0.8145(9) 1.2818(5) 0.2962(4) 0.076(4) Uani 1 1 d U
H24A H 0.8449 1.2584 0.2805 0.114 Uiso 1 1 calc R
H24B H 0.7561 1.2854 0.2854 0.114 Uiso 1 1 calc R
H24C H 0.8170 1.2634 0.3199 0.114 Uiso 1 1 calc R
C244 C 0.9014(6) 1.3535(5) 0.3373(3) 0.058(2) Uani 1 1 d U
H24D H 0.8746 1.3340 0.3559 0.087 Uiso 1 1 calc R
H24E H 0.9014 1.3949 0.3415 0.087 Uiso 1 1 calc R
H24F H 0.9590 1.3399 0.3381 0.087 Uiso 1 1 calc R
C245 C 0.8511(8) 1.3783(4) 0.2740(3) 0.067(3) Uani 1 1 d U
C246 C 0.8080(9) 1.3618(6) 0.2365(4) 0.085(3) Uani 1 1 d U
H24G H 0.7954 1.3965 0.2220 0.127 Uiso 1 1 calc R
H24H H 0.7561 1.3414 0.2388 0.127 Uiso 1 1 calc R
H24I H 0.8450 1.3370 0.2246 0.127 Uiso 1 1 calc R
O53 O 1.1157(5) 0.5026(4) 0.2658(3) 0.078(2) Uani 1 1 d U
N1AA N 1.2181(7) 0.4353(5) 0.2705(3) 0.076(2) Uani 1 1 d U
C235 C 1.2809(7) 0.4854(5) 0.2837(4) 0.073(3) Uani 1 1 d U
H23A H 1.2612 0.5213 0.2719 0.110 Uiso 1 1 calc R
H23B H 1.3364 0.4763 0.2775 0.110 Uiso 1 1 calc R
H23C H 1.2839 0.4897 0.3099 0.110 Uiso 1 1 calc R
C236 C 1.2495(9) 0.3759(6) 0.2709(4) 0.091(4) Uani 1 1 d U
H23D H 1.3105 0.3762 0.2727 0.137 Uiso 1 1 calc R
H23E H 1.2262 0.3564 0.2486 0.137 Uiso 1 1 calc R
H23F H 1.2325 0.3555 0.2917 0.137 Uiso 1 1 calc R
C237 C 1.1431(8) 0.4525(6) 0.2621(4) 0.076(3) Uani 1 1 d U
C238 C 1.0783(9) 0.3999(6) 0.2496(3) 0.084(3) Uani 1 1 d U
H23G H 1.0750 0.3742 0.2701 0.126 Uiso 1 1 calc R
H23H H 1.0985 0.3785 0.2299 0.126 Uiso 1 1 calc R
H23I H 1.0229 0.4155 0.2413 0.126 Uiso 1 1 calc R
O55 O 0.9692(5) 0.9383(3) 0.2935(2) 0.0581(18) Uani 1 1 d .
N37 N 0.9015(5) 0.8691(4) 0.3244(2) 0.0506(18) Uani 1 1 d .
C255 C 0.8849(8) 0.9735(6) 0.3393(3) 0.081(4) Uani 1 1 d .
H25A H 0.8999 0.9663 0.3652 0.121 Uiso 1 1 calc R
H25B H 0.8240 0.9745 0.3335 0.121 Uiso 1 1 calc R
H25C H 0.9082 1.0103 0.3330 0.121 Uiso 1 1 calc R
C256 C 0.9206(5) 0.9253(4) 0.3175(3) 0.046(2) Uani 1 1 d .
C257 C 0.9422(8) 0.8234(5) 0.3072(4) 0.071(3) Uani 1 1 d .
H25D H 0.9614 0.8378 0.2850 0.107 Uiso 1 1 calc R
H25E H 0.9026 0.7920 0.3012 0.107 Uiso 1 1 calc R
H25F H 0.9901 0.8095 0.3237 0.107 Uiso 1 1 calc R
C258 C 0.8480(7) 0.8558(5) 0.3532(3) 0.064(3) Uani 1 1 d .
H25G H 0.8818 0.8580 0.3769 0.096 Uiso 1 1 calc R
H25H H 0.8250 0.8171 0.3495 0.096 Uiso 1 1 calc R
H25I H 0.8023 0.8835 0.3520 0.096 Uiso 1 1 calc R
O50 O 0.3223(4) 0.8845(3) 0.2934(2) 0.0603(18) Uani 1 1 d U
N81 N 0.2730(7) 0.9723(5) 0.2831(3) 0.075(2) Uani 1 1 d U
C239 C 0.1994(7) 0.9498(6) 0.2621(3) 0.071(3) Uani 1 1 d U
H23J H 0.2116 0.9120 0.2527 0.106 Uiso 1 1 calc R
H23K H 0.1816 0.9757 0.2419 0.106 Uiso 1 1 calc R
H23L H 0.1547 0.9464 0.2774 0.106 Uiso 1 1 calc R
C240 C 0.2838(9) 1.0389(5) 0.2884(4) 0.081(3) Uani 1 1 d U
H24J H 0.3258 1.0465 0.3093 0.122 Uiso 1 1 calc R
H24K H 0.2304 1.0558 0.2926 0.122 Uiso 1 1 calc R
H24L H 0.3020 1.0558 0.2667 0.122 Uiso 1 1 calc R
C241 C 0.3303(7) 0.9362(5) 0.2982(3) 0.065(2) Uani 1 1 d DU
C242 C 0.4089(7) 0.9653(7) 0.3215(3) 0.083(4) Uani 1 1 d DU
H24M H 0.4455 0.9355 0.3333 0.124 Uiso 1 1 calc R
H24N H 0.3897 0.9902 0.3399 0.124 Uiso 1 1 calc R
H24O H 0.4397 0.9882 0.3057 0.124 Uiso 1 1 calc R
O52 O 0.6400(6) 0.9564(4) 0.2913(3) 0.088(3) Uani 1 1 d U
N62 N 0.7347(6) 0.9304(4) 0.2540(3) 0.0582(19) Uani 1 1 d U
C259 C 0.6543(9) 0.8528(6) 0.2756(4) 0.090(3) Uani 1 1 d U
H25J H 0.6429 0.8372 0.2511 0.136 Uiso 1 1 calc R
H25K H 0.6048 0.8484 0.2879 0.136 Uiso 1 1 calc R
H25L H 0.7013 0.8321 0.2890 0.136 Uiso 1 1 calc R
C260 C 0.7768(7) 0.8909(5) 0.2310(3) 0.066(3) Uani 1 1 d U
H26A H 0.7563 0.8519 0.2337 0.099 Uiso 1 1 calc R
H26B H 0.8372 0.8921 0.2385 0.099 Uiso 1 1 calc R
H26C H 0.7646 0.9028 0.2057 0.099 Uiso 1 1 calc R
C261 C 0.7595(9) 0.9950(5) 0.2519(3) 0.076(3) Uani 1 1 d U
H26D H 0.7100 1.0189 0.2527 0.114 Uiso 1 1 calc R
H26E H 0.7824 1.0021 0.2293 0.114 Uiso 1 1 calc R
H26F H 0.8016 1.0044 0.2724 0.114 Uiso 1 1 calc R
C262 C 0.6769(8) 0.9181(5) 0.2736(3) 0.065(2) Uani 1 1 d U
O47 O -0.3855(4) 1.1259(3) 0.0980(2) 0.0587(18) Uani 1 1 d .
N58 N -0.2743(6) 1.0778(3) 0.1249(2) 0.055(2) Uani 1 1 d .
C227 C -0.3932(8) 1.0815(6) 0.1579(4) 0.079(4) Uani 1 1 d .
H22P H -0.3606 1.0971 0.1797 0.119 Uiso 1 1 calc R
H22Q H -0.3969 1.0398 0.1601 0.119 Uiso 1 1 calc R
H22R H -0.4495 1.0980 0.1551 0.119 Uiso 1 1 calc R
C228 C -0.3492(7) 1.0971(5) 0.1240(3) 0.057(3) Uani 1 1 d .
C229 C -0.2266(5) 1.0951(4) 0.0949(3) 0.048(2) Uani 1 1 d .
H22S H -0.2656 1.1078 0.0742 0.072 Uiso 1 1 calc R
H22T H -0.1944 1.0623 0.0879 0.072 Uiso 1 1 calc R
H22U H -0.1885 1.1265 0.1031 0.072 Uiso 1 1 calc R
C230 C -0.2262(6) 1.0428(4) 0.1555(3) 0.057(3) Uani 1 1 d .
H23M H -0.2457 1.0530 0.1785 0.085 Uiso 1 1 calc R
H23N H -0.1665 1.0511 0.1569 0.085 Uiso 1 1 calc R
H23O H -0.2358 1.0019 0.1508 0.085 Uiso 1 1 calc R
O54 O 0.9364(4) 0.8597(3) 0.44758(18) 0.0508(17) Uani 1 1 d .
N31 N 1.0556(4) 0.8990(3) 0.4766(2) 0.0387(16) Uani 1 1 d .
C231 C 1.1073(6) 0.8796(5) 0.4483(3) 0.060(3) Uani 1 1 d .
H23P H 1.1423 0.8472 0.4576 0.089 Uiso 1 1 calc R
H23Q H 1.1429 0.9111 0.4422 0.089 Uiso 1 1 calc R
H23R H 1.0704 0.8677 0.4266 0.089 Uiso 1 1 calc R
C232 C 1.1044(5) 0.9289(5) 0.5078(3) 0.055(2) Uani 1 1 d .
H23S H 1.0954 0.9703 0.5054 0.082 Uiso 1 1 calc R
H23T H 1.1639 0.9205 0.5082 0.082 Uiso 1 1 calc R
H23U H 1.0859 0.9157 0.5303 0.082 Uiso 1 1 calc R
C233 C 0.9744(5) 0.8867(3) 0.4741(2) 0.0339(16) Uani 1 1 d .
C234 C 0.9256(5) 0.9065(3) 0.5049(2) 0.0338(16) Uani 1 1 d .
H23V H 0.8669 0.8955 0.4993 0.051 Uiso 1 1 calc R
H23W H 0.9297 0.9482 0.5074 0.051 Uiso 1 1 calc R
H23X H 0.9495 0.8884 0.5276 0.051 Uiso 1 1 calc R
O48 O 0.4937(4) -0.0941(3) -0.0132(2) 0.0605(19) Uani 1 1 d .
N4AA N 0.3785(4) -0.0460(3) -0.0411(2) 0.0429(16) Uani 1 1 d .
C247 C 0.5069(7) -0.0472(5) -0.0715(3) 0.066(3) Uani 1 1 d .
H24P H 0.4849 -0.0683 -0.0934 0.098 Uiso 1 1 calc R
H24Q H 0.5661 -0.0564 -0.0650 0.098 Uiso 1 1 calc R
H24R H 0.5006 -0.0060 -0.0759 0.098 Uiso 1 1 calc R
C248 C 0.4582(6) -0.0646(4) -0.0402(3) 0.049(2) Uani 1 1 d .
C249 C 0.3315(6) -0.0647(4) -0.0103(3) 0.049(2) Uani 1 1 d .
H24S H 0.3587 -0.0984 0.0016 0.074 Uiso 1 1 calc R
H24T H 0.2738 -0.0741 -0.0199 0.074 Uiso 1 1 calc R
H24U H 0.3318 -0.0335 0.0073 0.074 Uiso 1 1 calc R
C250 C 0.3344(5) -0.0120(4) -0.0702(3) 0.052(2) Uani 1 1 d .
H25M H 0.3667 0.0225 -0.0738 0.079 Uiso 1 1 calc R
H25N H 0.2796 -0.0010 -0.0640 0.079 Uiso 1 1 calc R
H25O H 0.3272 -0.0346 -0.0925 0.079 Uiso 1 1 calc R
O56 O 0.8599(6) 1.3868(5) 0.4200(2) 0.096(3) Uani 1 1 d .
N0AA N 0.9722(5) 1.3620(3) 0.4608(2) 0.0410(15) Uani 1 1 d .
C267 C 0.8361(6) 1.3826(6) 0.4822(3) 0.073(4) Uani 1 1 d .
H26G H 0.8532 1.3543 0.5011 0.110 Uiso 1 1 calc R
H26H H 0.7781 1.3756 0.4719 0.110 Uiso 1 1 calc R
H26I H 0.8410 1.4212 0.4926 0.110 Uiso 1 1 calc R
C268 C 0.8902(6) 1.3779(4) 0.4538(3) 0.052(2) Uani 1 1 d .
C269 C 1.0096(8) 1.3493(6) 0.4983(3) 0.076(3) Uani 1 1 d .
H26J H 1.0591 1.3252 0.4978 0.114 Uiso 1 1 calc R
H26K H 0.9688 1.3290 0.5108 0.114 Uiso 1 1 calc R
H26L H 1.0256 1.3851 0.5109 0.114 Uiso 1 1 calc R
C270 C 1.0297(6) 1.3580(4) 0.4327(3) 0.051(2) Uani 1 1 d .
H27A H 1.0441 1.3178 0.4293 0.077 Uiso 1 1 calc R
H27B H 1.0806 1.3799 0.4405 0.077 Uiso 1 1 calc R
H27C H 1.0020 1.3736 0.4099 0.077 Uiso 1 1 calc R
O49 O 0.6322(4) 0.5778(3) 0.18055(18) 0.0526(16) Uani 1 1 d .
N61 N 0.6230(6) 0.5764(4) 0.1199(3) 0.075(3) Uani 1 1 d U
C251 C 0.5335(5) 0.5542(4) 0.1198(3) 0.056(3) Uani 1 1 d .
H25P H 0.4938 0.5850 0.1121 0.084 Uiso 1 1 calc R
H25Q H 0.5257 0.5416 0.1441 0.084 Uiso 1 1 calc R
H25R H 0.5238 0.5219 0.1030 0.084 Uiso 1 1 calc R
C252 C 0.6605(6) 0.5864(4) 0.0846(3) 0.047(2) Uani 1 1 d .
H25S H 0.7120 0.5641 0.0851 0.071 Uiso 1 1 calc R
H25T H 0.6730 0.6272 0.0823 0.071 Uiso 1 1 calc R
H25U H 0.6204 0.5743 0.0641 0.071 Uiso 1 1 calc R
C253 C 0.6686(6) 0.5863(4) 0.1498(4) 0.064(3) Uani 1 1 d U
C254 C 0.7573(5) 0.6103(4) 0.1503(3) 0.047(2) Uani 1 1 d .
H25V H 0.7827 0.6158 0.1754 0.071 Uiso 1 1 calc R
H25W H 0.7547 0.6471 0.1376 0.071 Uiso 1 1 calc R
H25X H 0.7910 0.5833 0.1383 0.071 Uiso 1 1 calc R
O51 O 0.6750(4) 0.8963(3) 0.13527(18) 0.0507(16) Uani 1 1 d .
N30 N 0.5551(4) 0.9365(3) 0.1059(2) 0.0417(17) Uani 1 1 d .
C263 C 0.6837(5) 0.9428(3) 0.0770(2) 0.0357(17) Uani 1 1 d .
H26M H 0.6739 0.9837 0.0724 0.054 Uiso 1 1 calc R
H26N H 0.6633 0.9210 0.0552 0.054 Uiso 1 1 calc R
H26O H 0.7436 0.9360 0.0835 0.054 Uiso 1 1 calc R
C264 C 0.6376(5) 0.9239(3) 0.1077(2) 0.0331(16) Uani 1 1 d .
C265 C 0.5085(6) 0.9661(4) 0.0743(3) 0.051(2) Uani 1 1 d .
H26P H 0.5131 1.0076 0.0778 0.076 Uiso 1 1 calc R
H26Q H 0.4496 0.9548 0.0719 0.076 Uiso 1 1 calc R
H26R H 0.5321 0.9553 0.0524 0.076 Uiso 1 1 calc R
C266 C 0.5075(5) 0.9198(5) 0.1353(3) 0.057(3) Uani 1 1 d .
H26S H 0.5441 0.8990 0.1539 0.085 Uiso 1 1 calc R
H26T H 0.4609 0.8951 0.1256 0.085 Uiso 1 1 calc R
H26U H 0.4858 0.9542 0.1459 0.085 Uiso 1 1 calc R
O57 O -0.2473(4) 0.4458(3) 0.16145(18) 0.0482(15) Uani 1 1 d D
N39 N -0.3377(7) 0.4042(5) 0.1173(3) 0.089(3) Uani 1 1 d DU
C271 C -0.3909(9) 0.4077(7) 0.1728(4) 0.112(4) Uani 1 1 d DU
H27E H -0.4004 0.3663 0.1735 0.134 Uiso 1 1 calc R
H27F H -0.4394 0.4264 0.1592 0.134 Uiso 1 1 calc R
H27D H -0.3827 0.4228 0.1976 0.134 Uiso 1 1 calc R
C273 C -0.4080(8) 0.3750(7) 0.0945(4) 0.099(4) Uani 1 1 d DU
H27H H -0.4081 0.3343 0.1007 0.119 Uiso 1 1 calc R
H27I H -0.4010 0.3794 0.0690 0.119 Uiso 1 1 calc R
H27G H -0.4610 0.3924 0.0989 0.119 Uiso 1 1 calc R
C272 C -0.3121(7) 0.4200(7) 0.1544(4) 0.101(3) Uani 1 1 d DU
C274 C -0.2579(9) 0.4160(7) 0.0969(4) 0.103(4) Uani 1 1 d DU
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
O2 Cd3 O9 99.82(17) . .
O2 Cd3 N27 160.1(2) . .
O9 Cd3 N27 89.23(19) . .
O2 Cd3 O11 90.98(16) . 1_565
O9 Cd3 O11 132.45(18) . 1_565
N27 Cd3 O11 95.96(19) . 1_565
O2 Cd3 O12 80.85(16) . 1_565
O9 Cd3 O12 173.15(19) . 1_565
N27 Cd3 O12 88.11(18) . 1_565
O11 Cd3 O12 54.17(16) 1_565 1_565
O2 Cd3 O1 54.25(16) . .
O9 Cd3 O1 79.97(17) . .
N27 Cd3 O1 110.92(19) . .
O11 Cd3 O1 138.97(14) 1_565 .
O12 Cd3 O1 95.10(16) 1_565 .
O2 Cd3 O10 100.50(17) . .
O9 Cd3 O10 52.41(18) . .
N27 Cd3 O10 99.08(18) . .
O11 Cd3 O10 80.15(16) 1_565 .
O12 Cd3 O10 134.30(16) 1_565 .
O1 Cd3 O10 122.99(16) . .
O2 Cd3 C59 84.10(16) . 1_565
O9 Cd3 C59 159.9(2) . 1_565
N27 Cd3 C59 93.49(19) . 1_565
O11 Cd3 C59 27.46(19) 1_565 1_565
O12 Cd3 C59 26.77(18) 1_565 1_565
O1 Cd3 C59 117.26(17) . 1_565
O10 Cd3 C59 107.54(19) . 1_565
O2 Cd3 C1 27.12(19) . .
O9 Cd3 C1 89.61(17) . .
N27 Cd3 C1 136.9(2) . .
O11 Cd3 C1 115.81(17) 1_565 .
O12 Cd3 C1 88.03(16) 1_565 .
O1 Cd3 C1 27.13(18) . .
O10 Cd3 C1 113.82(17) . .
C59 Cd3 C1 101.74(17) 1_565 .
O35 Cd4 O26 95.75(19) 1_545 .
O35 Cd4 N50 92.3(2) 1_545 .
O26 Cd4 N50 160.0(2) . .
O35 Cd4 O34 131.0(2) 1_545 .
O26 Cd4 O34 95.17(17) . .
N50 Cd4 O34 93.24(19) . .
O35 Cd4 O33 174.1(2) 1_545 .
O26 Cd4 O33 83.72(17) . .
N50 Cd4 O33 86.36(18) . .
O34 Cd4 O33 54.93(17) . .
O35 Cd4 O25 81.77(18) 1_545 .
O26 Cd4 O25 53.51(16) . .
N50 Cd4 O25 110.03(19) . .
O34 Cd4 O25 139.83(16) . .
O33 Cd4 O25 93.23(16) . .
O35 Cd4 C198 159.2(2) 1_545 .
O26 Cd4 C198 88.62(17) . .
N50 Cd4 C198 90.29(19) . .
O34 Cd4 C198 28.21(19) . .
O33 Cd4 C198 26.73(18) . .
O25 Cd4 C198 116.59(17) . .
O45 Cd6 O29 83.7(3) . .
O45 Cd6 O28 94.3(3) . 1_565
O29 Cd6 O28 140.09(17) . 1_565
O45 Cd6 O32 171.0(3) . .
O29 Cd6 O32 98.0(2) . .
O28 Cd6 O32 90.12(19) 1_565 .
O45 Cd6 O31 116.2(3) . .
O29 Cd6 O31 82.82(17) . .
O28 Cd6 O31 131.68(17) 1_565 .
O32 Cd6 O31 55.52(18) . .
O45 Cd6 O30 94.9(2) . .
O29 Cd6 O30 56.32(17) . .
O28 Cd6 O30 84.34(17) 1_565 .
O32 Cd6 O30 93.36(19) . .
O31 Cd6 O30 125.74(18) . .
O45 Cd6 O27 84.7(3) . 1_565
O29 Cd6 O27 161.1(2) . 1_565
O28 Cd6 O27 55.77(19) 1_565 1_565
O32 Cd6 O27 91.3(2) . 1_565
O31 Cd6 O27 89.00(18) . 1_565
O30 Cd6 O27 139.84(19) . 1_565
O45 Cd6 C165 90.6(3) . 1_565
O29 Cd6 C165 166.86(19) . 1_565
O28 Cd6 C165 28.41(19) 1_565 1_565
O32 Cd6 C165 89.6(2) . 1_565
O31 Cd6 C165 110.31(19) . 1_565
O30 Cd6 C165 112.7(2) . 1_565
O27 Cd6 C165 27.4(2) 1_565 1_565
O45 Cd6 C166 144.0(3) . .
O29 Cd6 C166 89.41(19) . .
O28 Cd6 C166 112.84(19) 1_565 .
O32 Cd6 C166 27.80(19) . .
O31 Cd6 C166 27.75(19) . .
O30 Cd6 C166 110.46(19) . .
O27 Cd6 C166 91.2(2) 1_565 .
C165 Cd6 C166 102.1(2) 1_565 .
O45 Cd6 C158 88.1(3) . .
O29 Cd6 C158 28.05(19) . .
O28 Cd6 C158 112.27(19) 1_565 .
O32 Cd6 C158 97.5(2) . .
O31 Cd6 C158 105.64(18) . .
O30 Cd6 C158 28.31(19) . .
O27 Cd6 C158 165.3(2) 1_565 .
C165 Cd6 C158 140.4(2) 1_565 .
C166 Cd6 C158 101.99(19) . .
O5 Cd7 O46 86.3(2) 1_565 .
O5 Cd7 O3 172.3(3) 1_565 .
O46 Cd7 O3 89.4(3) . .
O5 Cd7 O8 93.4(2) 1_565 1_565
O46 Cd7 O8 98.5(2) . 1_565
O3 Cd7 O8 81.0(3) . 1_565
O5 Cd7 O4 133.9(2) 1_565 .
O46 Cd7 O4 114.5(3) . .
O3 Cd7 O4 53.8(2) . .
O8 Cd7 O4 121.0(2) 1_565 .
O5 Cd7 O7 87.8(2) 1_565 1_565
O46 Cd7 O7 152.4(2) . 1_565
O3 Cd7 O7 93.2(3) . 1_565
O8 Cd7 O7 54.95(18) 1_565 1_565
O4 Cd7 O7 88.6(2) . 1_565
O5 Cd7 O6 55.1(2) 1_565 1_565
O46 Cd7 O6 108.8(3) . 1_565
O3 Cd7 O6 132.5(2) . 1_565
O8 Cd7 O6 135.2(2) 1_565 1_565
O4 Cd7 O6 78.9(2) . 1_565
O7 Cd7 O6 89.54(19) 1_565 1_565
O5 Cd7 C34 92.0(2) 1_565 1_565
O46 Cd7 C34 125.8(2) . 1_565
O3 Cd7 C34 85.5(3) . 1_565
O8 Cd7 C34 27.4(2) 1_565 1_565
O4 Cd7 C34 105.1(2) . 1_565
O7 Cd7 C34 27.64(18) 1_565 1_565
O6 Cd7 C34 114.1(2) 1_565 1_565
O5 Cd7 C26 160.5(3) 1_565 .
O46 Cd7 C26 102.2(3) . .
O3 Cd7 C26 27.1(3) . .
O8 Cd7 C26 102.5(2) 1_565 .
O4 Cd7 C26 26.7(2) . .
O7 Cd7 C26 92.1(2) 1_565 .
O6 Cd7 C26 105.4(2) 1_565 .
C34 Cd7 C26 97.0(2) 1_565 .
O5 Cd7 C33 28.1(2) 1_565 1_565
O46 Cd7 C33 99.2(3) . 1_565
O3 Cd7 C33 159.5(3) . 1_565
O8 Cd7 C33 115.6(2) 1_565 1_565
O4 Cd7 C33 105.9(2) . 1_565
O7 Cd7 C33 87.8(2) 1_565 1_565
O6 Cd7 C33 27.1(2) 1_565 1_565
C34 Cd7 C33 104.0(2) 1_565 1_565
C26 Cd7 C33 132.4(3) . 1_565
C1 O1 Cd3 87.6(4) . .
C1 O2 Cd3 97.3(4) . .
C26 O3 Cd7 93.9(6) . .
C26 O4 Cd7 90.3(6) . .
C33 O5 Cd7 97.9(5) . 1_545
C33 O6 Cd7 87.4(5) . 1_545
C34 O7 Cd7 88.4(4) . 1_545
C34 O8 Cd7 93.6(4) . 1_545
C66 O9 Cd3 100.2(4) . .
C66 O10 Cd3 86.4(5) . .
C59 O11 Cd3 93.6(4) . 1_545
C59 O12 Cd3 89.8(4) . 1_545
C133 O25 Cd4 85.1(4) . .
C133 O26 Cd4 98.4(4) . .
C165 O27 Cd6 90.0(4) . 1_545
C165 O28 Cd6 90.6(4) . 1_545
C158 O29 Cd6 93.0(4) . .
C158 O30 Cd6 90.2(4) . .
C166 O31 Cd6 90.9(4) . .
C166 O32 Cd6 91.6(4) . .
C198 O33 Cd4 89.2(4) . .
C198 O34 Cd4 93.2(4) . .
C191 O35 Cd4 102.2(4) . 1_565
C224 O45 Cd6 133.0(9) . .
C220 O46 Cd7 130.6(8) . .
C8 N1 C19 108.7(5) . .
C8 N1 C5 125.4(5) . .
C19 N1 C5 124.6(6) . .
C41 N2 C38 125.8(5) . .
C41 N2 C5EA 107.6(5) . .
C38 N2 C5EA 125.2(5) . .
C140 N5 C151 107.9(5) . .
C140 N5 C137 123.9(5) . .
C151 N5 C137 126.9(5) . .
C173 N6 C184 109.6(5) . .
C173 N6 C170 126.0(5) . .
C184 N6 C170 124.3(5) . .
C214 N27 C218 116.6(5) . .
C214 N27 Cd3 122.1(4) . .
C218 N27 Cd3 120.5(4) . .
C209 N50 C213 117.5(6) . .
C209 N50 Cd4 120.5(4) . .
C213 N50 Cd4 120.1(5) . .
C224 N72 C226 127.8(15) . .
C224 N72 C225 116.3(14) . .
C226 N72 C225 115.8(14) . .
C220 N74 C222 133.5(15) . .
C220 N74 C221 107.8(11) . .
C222 N74 C221 117.9(12) . .
O1 C1 O2 120.9(6) . .
O1 C1 C2 121.3(6) . .
O2 C1 C2 117.8(6) . .
O1 C1 Cd3 65.3(3) . .
O2 C1 Cd3 55.6(3) . .
C2 C1 Cd3 173.3(5) . .
C3 C2 C7 119.2(6) . .
C3 C2 C1 119.8(6) . .
C7 C2 C1 121.0(6) . .
C2 C3 C4 120.5(6) . .
C5 C4 C3 119.7(6) . .
C4 C5 C6 121.1(6) . .
C4 C5 N1 119.1(6) . .
C6 C5 N1 119.8(7) . .
C52 C5EA C47 124.0(6) . .
C52 C5EA N2 127.6(6) . .
C47 C5EA N2 108.3(5) . .
C7 C6 C5 118.7(7) . .
C6 C7 C2 120.6(7) . .
C9 C8 N1 128.5(6) . .
C9 C8 C13 122.4(6) . .
N1 C8 C13 109.1(6) . .
C8 C9 C10 118.6(6) . .
C9 C10 C11 119.3(6) . .
C9 C10 C20 118.7(6) . .
C11 C10 C20 122.0(6) . .
C12 C11 C10 121.6(6) . .
C11 C12 C13 119.2(6) . .
C8 C13 C12 118.9(6) . .
C8 C13 C14 107.5(5) . .
C12 C13 C14 133.7(6) . .
C15 C14 C19 117.9(6) . .
C15 C14 C13 136.1(6) . .
C19 C14 C13 106.0(5) . .
C14 C15 C16 120.8(6) . .
C15 C16 C17 121.0(6) . .
C16 C17 C18 118.6(6) . .
C16 C17 C27 122.7(6) . .
C18 C17 C27 118.6(6) . .
C19 C18 C17 118.4(6) . .
C18 C19 N1 128.2(6) . .
C18 C19 C14 123.1(6) . .
N1 C19 C14 108.7(6) . .
C21 C20 C25 117.9(6) . .
C21 C20 C10 120.3(6) . .
C25 C20 C10 121.9(6) . .
C20 C21 C22 120.6(6) . .
C23 C22 C21 121.1(7) . .
C22 C23 C24 119.3(7) . .
C22 C23 C26 120.2(7) . .
C24 C23 C26 120.4(7) . .
C23 C24 C25 120.7(7) . .
C24 C25 C20 120.2(7) . .
O4 C26 O3 121.8(8) . .
O4 C26 C23 121.2(8) . .
O3 C26 C23 117.0(8) . .
O4 C26 Cd7 63.0(5) . .
O3 C26 Cd7 58.9(5) . .
C23 C26 Cd7 173.7(6) . .
C32 C27 C28 116.0(7) . .
C32 C27 C17 121.4(6) . .
C28 C27 C17 122.5(7) . .
C29 C28 C27 121.9(8) . .
C28 C29 C30 119.9(7) . .
C31 C30 C29 119.5(7) . .
C31 C30 C33 119.3(8) . .
C29 C30 C33 121.2(7) . .
C30 C31 C32 120.1(8) . .
C27 C32 C31 122.5(7) . .
O6 C33 O5 119.5(7) . .
O6 C33 C30 121.7(8) . .
O5 C33 C30 118.8(7) . .
O6 C33 Cd7 65.5(5) . 1_545
O5 C33 Cd7 54.0(4) . 1_545
C30 C33 Cd7 171.7(6) . 1_545
O8 C34 O7 122.8(7) . .
O8 C34 C35 118.3(6) . .
O7 C34 C35 118.9(6) . .
O8 C34 Cd7 59.1(4) . 1_545
O7 C34 Cd7 64.0(4) . 1_545
C35 C34 Cd7 174.4(5) . 1_545
C40 C35 C36 120.0(6) . .
C40 C35 C34 121.5(6) . .
C36 C35 C34 118.5(6) . .
C37 C36 C35 119.6(7) . .
C36 C37 C38 120.4(6) . .
C37 C38 C39 120.5(6) . .
C37 C38 N2 120.4(6) . .
C39 C38 N2 119.1(6) . .
C38 C39 C40 118.5(6) . .
C35 C40 C39 120.8(6) . .
N2 C41 C42 128.5(6) . .
N2 C41 C46 110.1(5) . .
C42 C41 C46 121.3(6) . .
C43 C42 C41 117.8(6) . .
C44 C43 C42 121.2(6) . .
C44 C43 C53 119.6(6) . .
C42 C43 C53 119.2(6) . .
C43 C44 C45 121.6(6) . .
C46 C45 C44 118.5(6) . .
C45 C46 C41 119.5(6) . .
C45 C46 C47 134.9(6) . .
C41 C46 C47 105.5(5) . .
C5EA C47 C48 117.0(6) . .
C5EA C47 C46 108.3(5) . .
C48 C47 C46 134.4(6) . .
C49 C48 C47 120.2(6) . .
C48 C49 C50 120.8(6) . .
C49 C50 C52 120.1(6) . .
C49 C50 C60 119.9(6) . .
C52 C50 C60 119.8(6) . .
C5EA C52 C50 117.9(6) . .
C58 C53 C54 119.8(6) . .
C58 C53 C43 120.8(6) . .
C54 C53 C43 119.4(6) . .
C55 C54 C53 120.1(6) . .
C54 C55 C56 120.2(7) . .
C57 C56 C55 119.1(6) . .
C57 C56 C59 122.5(6) . .
C55 C56 C59 118.3(6) . .
C58 C57 C56 120.8(6) . .
C53 C58 C57 120.1(7) . .
O12 C59 O11 122.2(6) . .
O12 C59 C56 120.7(6) . .
O11 C59 C56 117.1(6) . .
O12 C59 Cd3 63.4(3) . 1_545
O11 C59 Cd3 58.9(3) . 1_545
C56 C59 Cd3 174.3(5) . 1_545
C61 C60 C65 117.2(6) . .
C61 C60 C50 122.3(6) . .
C65 C60 C50 120.5(6) . .
C60 C61 C62 121.5(6) . .
C63 C62 C61 119.2(6) . .
C62 C63 C64 118.5(6) . .
C62 C63 C66 120.0(6) . .
C64 C63 C66 121.4(6) . .
C65 C64 C63 120.7(7) . .
C64 C65 C60 122.8(6) . .
O10 C66 O9 120.9(6) . .
O10 C66 C63 122.4(7) . .
O9 C66 C63 116.6(6) . .
O26 C133 O25 123.0(6) . .
O26 C133 C134 117.2(6) . .
O25 C133 C134 119.9(6) . .
C135 C134 C139 119.0(6) . .
C135 C134 C133 118.9(6) . .
C139 C134 C133 122.2(6) . .
C134 C135 C136 119.9(6) . .
C137 C136 C135 121.2(6) . .
C136 C137 C138 120.2(6) . .
C136 C137 N5 119.1(6) . .
C138 C137 N5 120.6(6) . .
C139 C138 C137 118.9(6) . .
C138 C139 C134 120.8(6) . .
C141 C140 N5 128.2(6) . .
C141 C140 C145 123.0(6) . .
N5 C140 C145 108.7(6) . .
C140 C141 C142 118.2(6) . .
C141 C142 C143 120.5(6) . .
C141 C142 C152 117.8(6) . .
C143 C142 C152 121.6(6) . .
C144 C143 C142 121.7(6) . .
C143 C144 C145 118.5(6) . .
C140 C145 C144 118.1(6) . .
C140 C145 C146 107.5(5) . .
C144 C145 C146 134.3(6) . .
C147 C146 C151 119.3(6) . .
C147 C146 C145 134.5(6) . .
C151 C146 C145 106.2(6) . .
C148 C147 C146 118.4(6) . .
C147 C148 C149 121.7(6) . .
C150 C149 C148 120.5(6) . .
C150 C149 C159 118.9(6) . .
C148 C149 C159 120.6(6) . .
C149 C150 C151 117.7(6) . .
N5 C151 C150 128.0(6) . .
N5 C151 C146 109.7(6) . .
C150 C151 C146 122.3(6) . .
C153 C152 C157 116.8(6) . .
C153 C152 C142 120.7(6) . .
C157 C152 C142 122.4(6) . .
C154 C153 C152 121.3(6) . .
C153 C154 C155 120.5(6) . .
C156 C155 C154 118.7(6) . .
C156 C155 C158 122.7(6) . .
C154 C155 C158 118.6(6) . .
C157 C156 C155 121.4(6) . .
C156 C157 C152 121.3(6) . .
O29 C158 O30 120.3(6) . .
O29 C158 C155 120.1(6) . .
O30 C158 C155 119.6(6) . .
O29 C158 Cd6 58.9(3) . .
O30 C158 Cd6 61.5(4) . .
C155 C158 Cd6 175.9(5) . .
C164 C159 C160 117.6(6) . .
C164 C159 C149 119.5(6) . .
C160 C159 C149 123.0(6) . .
C161 C160 C159 121.1(6) . .
C160 C161 C162 120.4(6) . .
C161 C162 C163 119.6(6) . .
C161 C162 C165 122.1(6) . .
C163 C162 C165 118.2(6) . .
C164 C163 C162 118.7(7) . .
C159 C164 C163 122.6(7) . .
O27 C165 O28 123.4(7) . .
O27 C165 C162 118.4(6) . .
O28 C165 C162 118.1(6) . .
O27 C165 Cd6 62.6(4) . 1_545
O28 C165 Cd6 61.0(4) . 1_545
C162 C165 Cd6 177.7(5) . 1_545
O31 C166 O32 121.9(6) . .
O31 C166 C167 119.0(6) . .
O32 C166 C167 119.1(6) . .
O31 C166 Cd6 61.4(3) . .
O32 C166 Cd6 60.6(4) . .
C167 C166 Cd6 176.8(4) . .
C172 C167 C168 119.4(6) . .
C172 C167 C166 119.9(7) . .
C168 C167 C166 120.7(6) . .
C169 C168 C167 120.3(7) . .
C168 C169 C170 120.5(7) . .
C171 C170 C169 119.3(6) . .
C171 C170 N6 119.9(6) . .
C169 C170 N6 120.8(7) . .
C170 C171 C172 120.3(7) . .
C167 C172 C171 120.2(8) . .
N6 C173 C174 129.2(6) . .
N6 C173 C178 109.5(5) . .
C174 C173 C178 121.0(6) . .
C175 C174 C173 119.4(6) . .
C174 C175 C176 119.6(6) . .
C174 C175 C185 119.5(6) . .
C176 C175 C185 120.8(6) . .
C177 C176 C175 121.1(6) . .
C176 C177 C178 119.2(6) . .
C177 C178 C173 119.7(6) . .
C177 C178 C179 134.3(6) . .
C173 C178 C179 105.9(5) . .
C180 C179 C184 117.2(6) . .
C180 C179 C178 135.1(6) . .
C184 C179 C178 107.7(5) . .
C181 C180 C179 120.2(6) . .
C180 C181 C182 121.1(6) . .
C183 C182 C181 120.0(6) . .
C183 C182 C192 118.2(6) . .
C181 C182 C192 121.8(6) . .
C182 C183 C184 118.5(6) . .
C183 C184 N6 130.0(6) . .
C183 C184 C179 122.8(6) . .
N6 C184 C179 107.2(6) . .
C186 C185 C190 118.0(6) . .
C186 C185 C175 122.6(6) . .
C190 C185 C175 119.4(6) . .
C185 C186 C187 121.5(7) . .
C188 C187 C186 120.3(6) . .
C187 C188 C189 119.2(6) . .
C187 C188 C191 121.8(6) . .
C189 C188 C191 119.0(7) . .
C188 C189 C190 120.2(7) . .
C185 C190 C189 120.7(6) . .
O35 C191 O36 122.0(6) . .
O35 C191 C188 118.5(7) . .
O36 C191 C188 119.5(7) . .
C193 C192 C197 118.2(6) . .
C193 C192 C182 119.1(6) . .
C197 C192 C182 122.8(6) . .
C192 C193 C194 121.3(6) . .
C193 C194 C195 119.4(7) . .
C196 C195 C194 119.3(6) . .
C196 C195 C198 122.2(6) . .
C194 C195 C198 118.5(6) . .
C197 C196 C195 120.0(6) . .
C196 C197 C192 121.8(6) . .
O33 C198 O34 122.7(6) . .
O33 C198 C195 120.0(6) . .
O34 C198 C195 117.3(6) . .
O33 C198 Cd4 64.1(3) . .
O34 C198 Cd4 58.6(3) . .
C195 C198 Cd4 175.9(5) . .
N50 C209 C210 123.7(7) . .
C209 C210 C211 119.4(6) . .
C212 C211 C210 117.3(6) . .
C212 C211 C216 121.3(6) . .
C210 C211 C216 121.5(6) . .
C211 C212 C213 120.0(7) . .
N50 C213 C212 122.2(7) . .
N27 C214 C215 123.5(6) . .
C216 C215 C214 119.5(6) . .
C217 C216 C215 117.0(6) . .
C217 C216 C211 120.9(6) . .
C215 C216 C211 122.0(6) . .
C216 C217 C218 120.4(6) . .
N27 C218 C217 122.8(6) . .
N74 C220 O46 125.5(12) . .
N74 C220 C219 107.3(13) . .
O46 C220 C219 126.8(12) . .
O45 C224 N72 121.2(13) . .
O45 C224 C223 119.6(14) . .
N72 C224 C223 119.2(15) . .
O23 Cd1 O42 103.3(2) . .
O23 Cd1 O21 151.72(18) . 1_545
O42 Cd1 O21 104.9(2) . 1_545
O23 Cd1 O41 84.16(17) . .
O42 Cd1 O41 94.7(2) . .
O21 Cd1 O41 91.37(18) 1_545 .
O23 Cd1 O14 84.72(16) . .
O42 Cd1 O14 93.49(19) . .
O21 Cd1 O14 95.68(18) 1_545 .
O41 Cd1 O14 167.44(15) . .
O23 Cd1 Cd8 75.53(12) . .
O42 Cd1 Cd8 137.30(16) . .
O21 Cd1 Cd8 85.21(13) 1_545 .
O41 Cd1 Cd8 126.92(12) . .
O14 Cd1 Cd8 43.86(10) . .
O40 Cd2 O18 97.11(18) . .
O40 Cd2 O39 88.08(18) . .
O18 Cd2 O39 91.36(18) . .
O40 Cd2 O16 88.4(2) . 1_565
O18 Cd2 O16 97.66(18) . 1_565
O39 Cd2 O16 170.67(18) . 1_565
O40 Cd2 O19 171.85(17) . .
O18 Cd2 O19 89.76(16) . .
O39 Cd2 O19 96.17(16) . .
O16 Cd2 O19 86.30(18) 1_565 .
O40 Cd2 O20 118.73(18) . .
O18 Cd2 O20 143.87(16) . .
O39 Cd2 O20 85.74(18) . .
O16 Cd2 O20 88.36(18) 1_565 .
O19 Cd2 O20 54.94(16) . .
O40 Cd2 C100 145.66(19) . .
O18 Cd2 C100 117.21(17) . .
O39 Cd2 C100 89.85(18) . .
O16 Cd2 C100 88.16(18) 1_565 .
O19 Cd2 C100 27.98(17) . .
O20 Cd2 C100 27.01(17) . .
O40 Cd2 Cd5 136.26(14) . .
O18 Cd2 Cd5 71.65(12) . .
O39 Cd2 Cd5 132.93(12) . .
O16 Cd2 Cd5 53.31(15) 1_565 .
O19 Cd2 Cd5 42.42(12) . .
O20 Cd2 Cd5 84.21(13) . .
C100 Cd2 Cd5 62.87(14) . .
O17 Cd5 O38 103.42(19) . .
O17 Cd5 O15 151.45(18) . 1_565
O38 Cd5 O15 105.1(2) . 1_565
O17 Cd5 O37 87.13(19) . .
O38 Cd5 O37 93.9(2) . .
O15 Cd5 O37 89.2(2) 1_565 .
O17 Cd5 O19 85.42(17) . .
O38 Cd5 O19 92.07(18) . .
O15 Cd5 O19 95.28(19) 1_565 .
O37 Cd5 O19 171.37(17) . .
O17 Cd5 Cd2 75.35(13) . .
O38 Cd5 Cd2 135.54(15) . .
O15 Cd5 Cd2 85.55(14) 1_565 .
O37 Cd5 Cd2 129.86(13) . .
O19 Cd5 Cd2 43.56(11) . .
O43 Cd8 O24 98.33(17) . .
O43 Cd8 O44 89.52(17) . .
O24 Cd8 O44 91.63(18) . .
O43 Cd8 O22 85.79(19) . 1_545
O24 Cd8 O22 97.02(19) . 1_545
O44 Cd8 O22 170.68(18) . 1_545
O43 Cd8 O13 117.55(17) . .
O24 Cd8 O13 144.08(15) . .
O44 Cd8 O13 87.30(17) . .
O22 Cd8 O13 87.72(18) 1_545 .
O43 Cd8 O14 169.81(15) . .
O24 Cd8 O14 89.62(15) . .
O44 Cd8 O14 96.65(15) . .
O22 Cd8 O14 86.92(17) 1_545 .
O13 Cd8 O14 54.97(15) . .
O43 Cd8 C67 144.68(18) . .
O24 Cd8 C67 116.96(17) . .
O44 Cd8 C67 90.57(17) . .
O22 Cd8 C67 88.62(18) 1_545 .
O13 Cd8 C67 27.26(17) . .
O14 Cd8 C67 27.80(17) . .
O43 Cd8 Cd1 135.06(14) . .
O24 Cd8 Cd1 71.31(13) . .
O44 Cd8 Cd1 133.07(11) . .
O22 Cd8 Cd1 53.96(14) 1_545 .
O13 Cd8 Cd1 83.43(12) . .
O14 Cd8 Cd1 42.16(11) . .
C67 Cd8 Cd1 62.41(13) . .
C67 O13 Cd8 91.4(4) . .
C67 O14 Cd1 127.8(4) . .
C67 O14 Cd8 90.8(3) . .
Cd1 O14 Cd8 93.97(15) . .
C92 O15 Cd5 104.7(4) . 1_545
C92 O16 Cd2 137.8(5) . 1_545
C99 O17 Cd5 130.5(4) . .
C99 O18 Cd2 131.0(4) . .
C100 O19 Cd5 128.0(4) . .
C100 O19 Cd2 91.5(4) . .
Cd5 O19 Cd2 94.02(16) . .
C100 O20 Cd2 91.4(4) . .
C125 O21 Cd1 105.0(4) . 1_565
C125 O22 Cd8 137.5(5) . 1_565
C132 O23 Cd1 129.2(4) . .
C132 O24 Cd8 131.0(4) . .
C85 N3 C71 124.6(5) . .
C85 N3 C74 107.1(5) . .
C71 N3 C74 125.7(5) . .
C107 N4 C118 107.9(5) . .
C107 N4 C104 126.2(5) . .
C118 N4 C104 124.5(5) . .
O13 C67 O14 122.4(5) . .
O13 C67 C68 120.2(5) . .
O14 C67 C68 117.5(5) . .
O13 C67 Cd8 61.3(3) . .
O14 C67 Cd8 61.4(3) . .
C68 C67 Cd8 173.6(4) . .
C73 C68 C69 119.8(5) . .
C73 C68 C67 119.2(6) . .
C69 C68 C67 121.0(5) . .
C70 C69 C68 120.9(6) . .
C69 C70 C71 120.0(6) . .
C70 C71 C72 119.5(5) . .
C70 C71 N3 121.3(6) . .
C72 C71 N3 119.2(5) . .
C73 C72 C71 119.2(6) . .
C68 C73 C72 120.6(6) . .
C75 C74 C79 122.1(5) . .
C75 C74 N3 129.1(5) . .
C79 C74 N3 108.9(5) . .
C74 C75 C76 118.7(5) . .
C75 C76 C77 119.1(5) . .
C75 C76 C86 119.4(5) . .
C77 C76 C86 121.5(5) . .
C78 C77 C76 123.0(6) . .
C77 C78 C79 117.8(5) . .
C74 C79 C78 119.4(6) . .
C74 C79 C80 107.8(5) . .
C78 C79 C80 132.8(5) . .
C85 C80 C81 119.6(5) . .
C85 C80 C79 106.9(5) . .
C81 C80 C79 133.4(6) . .
C82 C81 C80 119.0(5) . .
C81 C82 C83 121.2(6) . .
C84 C83 C82 119.9(6) . .
C84 C83 C93 118.4(6) . .
C82 C83 C93 121.7(5) . .
C83 C84 C85 118.7(5) . .
C84 C85 C80 121.3(5) . .
C84 C85 N3 129.3(5) . .
C80 C85 N3 109.3(5) . .
C87 C86 C91 119.0(6) . .
C87 C86 C76 120.9(5) . .
C91 C86 C76 120.1(6) . .
C88 C87 C86 120.5(6) . .
C87 C88 C89 120.3(6) . .
C88 C89 C90 120.2(6) . .
C88 C89 C92 119.4(6) . .
C90 C89 C92 120.3(6) . .
C91 C90 C89 119.3(6) . .
C90 C91 C86 120.8(6) . .
O16 C92 O15 123.8(6) . .
O16 C92 C89 119.5(6) . .
O15 C92 C89 116.7(6) . .
C98 C93 C94 117.8(5) . .
C98 C93 C83 121.3(6) . .
C94 C93 C83 120.9(5) . .
C95 C94 C93 121.0(6) . .
C94 C95 C96 119.9(6) . .
C95 C96 C97 119.4(6) . .
C95 C96 C99 120.3(5) . .
C97 C96 C99 120.3(5) . .
C98 C97 C96 120.3(6) . .
C97 C98 C93 121.4(6) . .
O18 C99 O17 126.5(6) . .
O18 C99 C96 117.7(6) . .
O17 C99 C96 115.8(6) . .
O20 C100 O19 121.9(6) . .
O20 C100 C101 120.3(6) . .
O19 C100 C101 117.7(5) . .
O20 C100 Cd2 61.6(3) . .
O19 C100 Cd2 60.5(3) . .
C101 C100 Cd2 172.4(4) . .
C106 C101 C102 118.7(5) . .
C106 C101 C100 121.5(5) . .
C102 C101 C100 119.8(6) . .
C103 C102 C101 121.1(6) . .
C102 C103 C104 119.4(6) . .
C105 C104 C103 119.0(5) . .
C105 C104 N4 121.8(6) . .
C103 C104 N4 119.1(6) . .
C106 C105 C104 120.3(6) . .
C101 C106 C105 121.3(6) . .
N4 C107 C112 109.7(5) . .
N4 C107 C108 129.3(5) . .
C112 C107 C108 120.9(6) . .
C109 C108 C107 119.4(5) . .
C108 C109 C110 119.0(5) . .
C108 C109 C119 119.8(5) . .
C110 C109 C119 121.1(5) . .
C111 C110 C109 121.5(6) . .
C110 C111 C112 120.4(5) . .
C107 C112 C111 118.7(6) . .
C107 C112 C113 107.6(5) . .
C111 C112 C113 133.5(6) . .
C114 C113 C118 119.0(6) . .
C114 C113 C112 134.4(6) . .
C118 C113 C112 106.6(5) . .
C115 C114 C113 118.5(5) . .
C114 C115 C116 122.7(5) . .
C117 C116 C115 119.0(5) . .
C117 C116 C126 119.4(5) . .
C115 C116 C126 121.6(5) . .
C118 C117 C116 118.6(6) . .
C117 C118 N4 129.6(5) . .
C117 C118 C113 122.2(6) . .
N4 C118 C113 108.2(5) . .
C120 C119 C124 116.8(6) . .
C120 C119 C109 120.8(6) . .
C124 C119 C109 122.4(6) . .
C121 C120 C119 121.7(6) . .
C120 C121 C122 120.4(6) . .
C123 C122 C121 118.8(6) . .
C123 C122 C125 121.8(6) . .
C121 C122 C125 119.4(6) . .
C122 C123 C124 120.9(6) . .
C123 C124 C119 121.3(6) . .
O21 C125 O22 125.1(6) . .
O21 C125 C122 117.0(6) . .
O22 C125 C122 117.9(6) . .
C127 C126 C131 118.8(6) . .
C127 C126 C116 121.3(6) . .
C131 C126 C116 119.9(5) . .
C128 C127 C126 119.6(6) . .
C127 C128 C129 122.1(6) . .
C128 C129 C130 118.2(6) . .
C128 C129 C132 121.2(6) . .
C130 C129 C132 120.6(6) . .
C131 C130 C129 120.1(6) . .
C130 C131 C126 121.2(6) . .
O24 C132 O23 126.6(6) . .
O24 C132 C129 118.2(5) . .
O23 C132 C129 115.2(5) . .
O59 Cd0A O6BA 99.9(2) . .
O59 Cd0A O58 87.6(3) . .
O6BA Cd0A O58 81.3(2) . .
O59 Cd0A O60 85.5(2) . .
O6BA Cd0A O60 172.4(2) . .
O58 Cd0A O60 104.4(2) . .
O59 Cd0A N25 170.1(2) . .
O6BA Cd0A N25 87.5(2) . .
O58 Cd0A N25 87.0(2) . .
O60 Cd0A N25 87.8(2) . .
O59 Cd0A O61 95.2(3) . .
O6BA Cd0A O61 88.8(2) . .
O58 Cd0A O61 170.0(2) . .
O60 Cd0A O61 85.4(2) . .
N25 Cd0A O61 91.6(2) . .
C245 O6BA Cd0A 129.0(7) . .
C8MA O58 Cd0A 138.3(6) . .
C199 N25 C203 118.3(7) . .
C199 N25 Cd0A 120.2(6) . .
C203 N25 Cd0A 121.4(5) . .
C245 N45 C244 120.6(9) . .
C245 N45 C243 123.6(10) . .
C244 N45 C243 115.7(8) . .
C8MA N52 C2BA 121.4(9) . .
C8MA N52 C0NA 125.3(11) . .
C2BA N52 C0NA 113.3(10) . .
C204 N108 C208 114.2(10) . .
O58 C8MA N52 118.2(10) . .
O58 C8MA C9MA 120.8(9) . .
N52 C8MA C9MA 120.9(9) . .
N25 C199 C200 123.3(7) . .
C201 C200 C199 120.9(7) . .
C200 C201 C202 117.6(7) . .
C200 C201 C206 123.1(7) . .
C202 C201 C206 119.2(7) . .
C201 C202 C203 117.9(7) . .
N25 C203 C202 122.0(7) . .
N108 C204 C205 125.0(8) . .
C204 C205 C206 120.5(9) . .
C207 C206 C205 114.3(9) . .
C207 C206 C201 123.5(7) . .
C205 C206 C201 122.1(8) . .
C206 C207 C208 119.9(11) . .
N108 C208 C207 126.1(13) . .
O6BA C245 N45 119.9(11) . .
O6BA C245 C246 121.1(11) . .
N45 C245 C246 119.0(10) . .
C237 N1AA C236 127.8(14) . .
C237 N1AA C235 113.1(11) . .
C236 N1AA C235 119.1(10) . .
O53 C237 N1AA 126.9(15) . .
O53 C237 C238 120.3(11) . .
N1AA C237 C238 112.5(12) . .
C256 N37 C257 119.6(9) . .
C256 N37 C258 119.6(9) . .
C257 N37 C258 120.3(9) . .
O55 C256 N37 121.3(9) . .
O55 C256 C255 119.4(10) . .
N37 C256 C255 119.3(10) . .
C241 N81 C239 119.0(11) . .
C241 N81 C240 121.0(11) . .
C239 N81 C240 120.1(11) . .
O50 C241 N81 120.8(11) . .
O50 C241 C242 124.1(12) . .
N81 C241 C242 115.2(11) . .
C262 N62 C260 127.5(10) . .
C262 N62 C261 116.8(10) . .
C260 N62 C261 115.5(9) . .
N62 C262 O52 123.2(12) . .
N62 C262 C259 115.6(11) . .
O52 C262 C259 121.2(12) . .
C228 N58 C229 117.5(9) . .
C228 N58 C230 126.0(10) . .
C229 N58 C230 116.3(8) . .
O47 C228 N58 123.1(11) . .
O47 C228 C227 122.0(10) . .
N58 C228 C227 114.9(11) . .
C233 N31 C232 124.8(7) . .
C233 N31 C231 121.1(7) . .
C232 N31 C231 114.0(6) . .
O54 C233 N31 122.4(7) . .
O54 C233 C234 119.3(7) . .
N31 C233 C234 118.3(7) . .
C248 N4AA C250 124.4(8) . .
C248 N4AA C249 117.1(8) . .
C250 N4AA C249 118.5(7) . .
O48 C248 N4AA 121.0(9) . .
O48 C248 C247 120.7(8) . .
N4AA C248 C247 118.2(8) . .
C268 N0AA C269 120.1(9) . .
C268 N0AA C270 123.9(8) . .
C269 N0AA C270 115.9(8) . .
O56 C268 N0AA 117.3(10) . .
O56 C268 C267 120.3(10) . .
N0AA C268 C267 122.4(9) . .
C253 N61 C251 120.0(12) . .
C253 N61 C252 118.4(10) . .
C251 N61 C252 121.6(10) . .
N61 C253 O49 116.4(10) . .
N61 C253 C254 120.5(13) . .
O49 C253 C254 123.0(10) . .
C264 N30 C266 120.7(7) . .
C264 N30 C265 122.2(7) . .
C266 N30 C265 117.1(7) . .
O51 C264 N30 120.1(7) . .
O51 C264 C263 121.5(7) . .
N30 C264 C263 118.4(7) . .
C272 N39 C273 140.1(11) . .
C272 N39 C274 105.4(10) . .
C273 N39 C274 113.9(12) . .
O57 C272 N39 117.9(11) . .
O57 C272 C271 137.3(12) . .
N39 C272 C271 103.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd3 O2 2.287(4) .
Cd3 O9 2.292(5) .
Cd3 N27 2.296(5) .
Cd3 O11 2.346(5) 1_565
Cd3 O12 2.445(4) 1_565
Cd3 O1 2.501(5) .
Cd3 O10 2.631(6) .
Cd3 C59 2.733(6) 1_565
Cd3 C1 2.750(6) .
Cd4 O35 2.283(5) 1_545
Cd4 O26 2.291(4) .
Cd4 N50 2.321(5) .
Cd4 O34 2.324(5) .
Cd4 O33 2.444(4) .
Cd4 O25 2.574(5) .
Cd4 C198 2.717(6) .
Cd6 O45 2.247(7) .
Cd6 O29 2.318(5) .
Cd6 O28 2.343(5) 1_565
Cd6 O32 2.352(5) .
Cd6 O31 2.368(5) .
Cd6 O30 2.375(5) .
Cd6 O27 2.378(5) 1_565
Cd6 C165 2.679(7) 1_565
Cd6 C166 2.697(7) .
Cd6 C158 2.703(7) .
Cd7 O5 2.232(6) 1_565
Cd7 O46 2.313(7) .
Cd7 O3 2.337(7) .
Cd7 O8 2.337(5) 1_565
Cd7 O4 2.425(7) .
Cd7 O7 2.445(5) 1_565
Cd7 O6 2.489(7) 1_565
Cd7 C34 2.720(7) 1_565
Cd7 C26 2.721(8) .
Cd7 C33 2.732(8) 1_565
O1 C1 1.255(8) .
O2 C1 1.264(9) .
O3 C26 1.244(12) .
O4 C26 1.221(10) .
O5 C33 1.298(11) .
O5 Cd7 2.232(6) 1_545
O6 C33 1.245(10) .
O6 Cd7 2.489(7) 1_545
O7 C34 1.262(8) .
O7 Cd7 2.445(5) 1_545
O8 C34 1.252(9) .
O8 Cd7 2.337(5) 1_545
O9 C66 1.302(9) .
O10 C66 1.221(9) .
O11 C59 1.263(8) .
O11 Cd3 2.346(5) 1_545
O12 C59 1.231(8) .
O12 Cd3 2.445(4) 1_545
O25 C133 1.258(8) .
O26 C133 1.251(9) .
O27 C165 1.234(9) .
O27 Cd6 2.378(5) 1_545
O28 C165 1.275(8) .
O28 Cd6 2.343(5) 1_545
O29 C158 1.273(9) .
O30 C158 1.282(8) .
O31 C166 1.256(9) .
O32 C166 1.259(8) .
O33 C198 1.222(9) .
O34 C198 1.287(8) .
O35 C191 1.247(10) .
O35 Cd4 2.283(5) 1_565
O36 C191 1.263(9) .
O45 C224 1.216(15) .
O46 C220 1.262(14) .
N1 C8 1.396(8) .
N1 C19 1.399(8) .
N1 C5 1.433(8) .
N2 C41 1.395(8) .
N2 C38 1.406(8) .
N2 C5EA 1.415(8) .
N5 C140 1.393(8) .
N5 C151 1.397(8) .
N5 C137 1.422(7) .
N6 C173 1.368(8) .
N6 C184 1.398(8) .
N6 C170 1.417(8) .
N27 C214 1.331(9) .
N27 C218 1.354(9) .
N50 C209 1.331(9) .
N50 C213 1.337(10) .
N72 C224 1.259(17) .
N72 C226 1.423(19) .
N72 C225 1.442(19) .
N74 C220 1.194(17) .
N74 C222 1.411(15) .
N74 C221 1.68(2) .
C1 C2 1.504(8) .
C2 C3 1.382(9) .
C2 C7 1.400(10) .
C3 C4 1.389(8) .
C4 C5 1.375(10) .
C5 C6 1.393(10) .
C5EA C52 1.365(9) .
C5EA C47 1.403(9) .
C6 C7 1.391(9) .
C8 C9 1.381(10) .
C8 C13 1.405(8) .
C9 C10 1.388(9) .
C10 C11 1.427(9) .
C10 C20 1.485(9) .
C11 C12 1.367(10) .
C12 C13 1.402(9) .
C13 C14 1.456(9) .
C14 C15 1.371(9) .
C14 C19 1.430(9) .
C15 C16 1.384(11) .
C16 C17 1.421(9) .
C17 C18 1.423(9) .
C17 C27 1.470(10) .
C18 C19 1.359(10) .
C20 C21 1.402(9) .
C20 C25 1.409(9) .
C21 C22 1.399(10) .
C22 C23 1.369(11) .
C23 C24 1.388(11) .
C23 C26 1.492(10) .
C24 C25 1.402(11) .
C27 C32 1.389(11) .
C27 C28 1.397(10) .
C28 C29 1.375(11) .
C29 C30 1.404(11) .
C30 C31 1.346(11) .
C30 C33 1.503(10) .
C31 C32 1.394(11) .
C33 Cd7 2.732(8) 1_545
C34 C35 1.506(9) .
C34 Cd7 2.720(7) 1_545
C35 C40 1.371(10) .
C35 C36 1.406(9) .
C36 C37 1.381(9) .
C37 C38 1.385(10) .
C38 C39 1.398(9) .
C39 C40 1.406(9) .
C41 C42 1.398(8) .
C41 C46 1.414(9) .
C42 C43 1.384(9) .
C43 C44 1.376(9) .
C43 C53 1.522(9) .
C44 C45 1.397(9) .
C45 C46 1.385(9) .
C46 C47 1.449(8) .
C47 C48 1.403(9) .
C48 C49 1.383(10) .
C49 C50 1.394(9) .
C50 C52 1.398(9) .
C50 C60 1.504(8) .
C53 C58 1.387(9) .
C53 C54 1.416(10) .
C54 C55 1.381(9) .
C55 C56 1.415(9) .
C56 C57 1.396(10) .
C56 C59 1.516(9) .
C57 C58 1.393(9) .
C59 Cd3 2.733(6) 1_545
C60 C61 1.384(9) .
C60 C65 1.400(9) .
C61 C62 1.421(9) .
C62 C63 1.400(9) .
C63 C64 1.405(9) .
C63 C66 1.498(9) .
C64 C65 1.353(10) .
C133 C134 1.516(8) .
C134 C135 1.393(9) .
C134 C139 1.412(9) .
C135 C136 1.396(8) .
C136 C137 1.365(10) .
C137 C138 1.412(9) .
C138 C139 1.393(9) .
C140 C141 1.373(9) .
C140 C145 1.406(9) .
C141 C142 1.384(9) .
C142 C143 1.396(9) .
C142 C152 1.485(9) .
C143 C144 1.381(10) .
C144 C145 1.422(9) .
C145 C146 1.443(9) .
C146 C147 1.397(9) .
C146 C151 1.401(8) .
C147 C148 1.384(10) .
C148 C149 1.409(9) .
C149 C150 1.375(9) .
C149 C159 1.485(9) .
C150 C151 1.399(9) .
C152 C153 1.399(9) .
C152 C157 1.424(9) .
C153 C154 1.377(10) .
C154 C155 1.406(9) .
C155 C156 1.372(9) .
C155 C158 1.480(9) .
C156 C157 1.362(10) .
C159 C164 1.383(9) .
C159 C160 1.403(9) .
C160 C161 1.383(9) .
C161 C162 1.386(10) .
C162 C163 1.408(10) .
C162 C165 1.501(9) .
C163 C164 1.384(10) .
C165 Cd6 2.679(7) 1_545
C166 C167 1.498(9) .
C167 C172 1.379(10) .
C167 C168 1.394(11) .
C168 C169 1.375(9) .
C169 C170 1.390(10) .
C170 C171 1.383(11) .
C171 C172 1.394(10) .
C173 C174 1.406(9) .
C173 C178 1.413(9) .
C174 C175 1.374(9) .
C175 C176 1.427(9) .
C175 C185 1.507(8) .
C176 C177 1.391(9) .
C177 C178 1.388(9) .
C178 C179 1.442(9) .
C179 C180 1.411(8) .
C179 C184 1.420(9) .
C180 C181 1.383(9) .
C181 C182 1.414(9) .
C182 C183 1.385(9) .
C182 C192 1.485(9) .
C183 C184 1.393(9) .
C185 C186 1.370(9) .
C185 C190 1.387(10) .
C186 C187 1.386(9) .
C187 C188 1.373(10) .
C188 C189 1.376(10) .
C188 C191 1.507(9) .
C189 C190 1.395(9) .
C192 C193 1.382(10) .
C192 C197 1.402(9) .
C193 C194 1.404(9) .
C194 C195 1.410(9) .
C195 C196 1.394(9) .
C195 C198 1.500(8) .
C196 C197 1.376(9) .
C209 C210 1.386(8) .
C210 C211 1.399(10) .
C211 C212 1.369(10) .
C211 C216 1.480(8) .
C212 C213 1.415(9) .
C214 C215 1.408(8) .
C215 C216 1.381(9) .
C216 C217 1.384(10) .
C217 C218 1.386(9) .
C219 C220 1.554(9) .
C223 C224 1.445(19) .
Cd1 O23 2.182(4) .
Cd1 O42 2.213(5) .
Cd1 O21 2.223(4) 1_545
Cd1 O41 2.281(5) .
Cd1 O14 2.316(5) .
Cd1 Cd8 3.4427(7) .
Cd2 O40 2.222(4) .
Cd2 O18 2.238(5) .
Cd2 O39 2.277(5) .
Cd2 O16 2.295(5) 1_565
Cd2 O19 2.381(4) .
Cd2 O20 2.406(5) .
Cd2 C100 2.735(6) .
Cd2 Cd5 3.4467(7) .
Cd5 O17 2.169(4) .
Cd5 O38 2.205(4) .
Cd5 O15 2.214(4) 1_565
Cd5 O37 2.275(5) .
Cd5 O19 2.331(5) .
Cd8 O43 2.222(4) .
Cd8 O24 2.241(4) .
Cd8 O44 2.268(5) .
Cd8 O22 2.280(5) 1_545
Cd8 O13 2.389(4) .
Cd8 O14 2.391(4) .
Cd8 C67 2.723(6) .
O13 C67 1.248(7) .
O14 C67 1.270(8) .
O15 C92 1.288(9) .
O15 Cd5 2.214(4) 1_545
O16 C92 1.238(8) .
O16 Cd2 2.295(5) 1_545
O17 C99 1.256(8) .
O18 C99 1.249(8) .
O19 C100 1.284(8) .
O20 C100 1.242(8) .
O21 C125 1.259(9) .
O21 Cd1 2.223(4) 1_565
O22 C125 1.263(8) .
O22 Cd8 2.280(5) 1_565
O23 C132 1.267(7) .
O24 C132 1.237(8) .
N3 C85 1.411(7) .
N3 C71 1.414(7) .
N3 C74 1.415(7) .
N4 C107 1.377(8) .
N4 C118 1.409(8) .
N4 C104 1.416(7) .
C67 C68 1.517(8) .
C68 C73 1.375(9) .
C68 C69 1.393(9) .
C69 C70 1.375(8) .
C70 C71 1.402(8) .
C71 C72 1.408(9) .
C72 C73 1.402(8) .
C74 C75 1.389(8) .
C74 C79 1.395(8) .
C75 C76 1.388(8) .
C76 C77 1.406(8) .
C76 C86 1.495(8) .
C77 C78 1.372(9) .
C78 C79 1.416(8) .
C79 C80 1.440(8) .
C80 C85 1.400(8) .
C80 C81 1.405(8) .
C81 C82 1.374(9) .
C82 C83 1.412(9) .
C83 C84 1.389(8) .
C83 C93 1.486(8) .
C84 C85 1.391(8) .
C86 C87 1.394(9) .
C86 C91 1.399(8) .
C87 C88 1.380(8) .
C88 C89 1.389(9) .
C89 C90 1.395(9) .
C89 C92 1.513(8) .
C90 C91 1.389(9) .
C93 C98 1.400(8) .
C93 C94 1.403(9) .
C94 C95 1.387(9) .
C95 C96 1.395(8) .
C96 C97 1.396(8) .
C96 C99 1.520(8) .
C97 C98 1.371(9) .
C100 C101 1.504(8) .
C101 C106 1.376(9) .
C101 C102 1.393(9) .
C102 C103 1.388(8) .
C103 C104 1.403(9) .
C104 C105 1.395(9) .
C105 C106 1.378(8) .
C107 C112 1.400(8) .
C107 C108 1.414(9) .
C108 C109 1.382(8) .
C109 C110 1.431(8) .
C109 C119 1.476(8) .
C110 C111 1.347(9) .
C111 C112 1.414(8) .
C112 C113 1.424(9) .
C113 C114 1.397(9) .
C113 C118 1.424(8) .
C114 C115 1.377(9) .
C115 C116 1.405(8) .
C116 C117 1.406(8) .
C116 C126 1.479(8) .
C117 C118 1.371(9) .
C119 C120 1.400(9) .
C119 C124 1.410(9) .
C120 C121 1.377(9) .
C121 C122 1.397(8) .
C122 C123 1.378(9) .
C122 C125 1.507(8) .
C123 C124 1.379(9) .
C126 C127 1.398(9) .
C126 C131 1.416(8) .
C127 C128 1.395(9) .
C128 C129 1.398(9) .
C129 C130 1.415(9) .
C129 C132 1.498(8) .
C130 C131 1.386(8) .
Cd0A O59 2.252(6) .
Cd0A O6BA 2.269(5) .
Cd0A O58 2.281(6) .
Cd0A O60 2.293(5) .
Cd0A N25 2.295(7) .
Cd0A O61 2.314(6) .
O6BA C245 1.254(12) .
O58 C8MA 1.258(11) .
N25 C199 1.300(10) .
N25 C203 1.357(10) .
N45 C245 1.297(14) .
N45 C244 1.483(13) .
N45 C243 1.482(12) .
N52 C8MA 1.338(12) .
N52 C2BA 1.433(16) .
N52 C0NA 1.459(14) .
N108 C204 1.300(12) .
N108 C208 1.330(15) .
C8MA C9MA 1.535(15) .
C199 C200 1.398(11) .
C200 C201 1.350(11) .
C201 C202 1.419(10) .
C201 C206 1.473(11) .
C202 C203 1.421(11) .
C204 C205 1.353(12) .
C205 C206 1.423(10) .
C206 C207 1.356(13) .
C207 C208 1.365(17) .
C245 C246 1.498(17) .
O53 C237 1.239(15) .
N1AA C237 1.250(15) .
N1AA C236 1.448(15) .
N1AA C235 1.553(17) .
C237 C238 1.610(19) .
O55 C256 1.277(11) .
N37 C256 1.352(12) .
N37 C257 1.418(14) .
N37 C258 1.468(12) .
C255 C256 1.512(13) .
O50 C241 1.200(13) .
N81 C241 1.295(15) .
N81 C239 1.405(15) .
N81 C240 1.544(16) .
C241 C242 1.563(9) .
O52 C262 1.276(14) .
N62 C262 1.266(14) .
N62 C260 1.454(14) .
N62 C261 1.534(14) .
C259 C262 1.540(18) .
O47 C228 1.235(12) .
N58 C228 1.262(13) .
N58 C229 1.463(12) .
N58 C230 1.503(12) .
C227 C228 1.544(15) .
O54 C233 1.237(10) .
N31 C233 1.308(9) .
N31 C232 1.461(11) .
N31 C231 1.471(10) .
C233 C234 1.517(10) .
O48 C248 1.265(11) .
N4AA C248 1.327(11) .
N4AA C250 1.427(11) .
N4AA C249 1.493(11) .
C247 C248 1.515(13) .
O56 C268 1.283(12) .
N0AA C268 1.339(12) .
N0AA C269 1.450(13) .
N0AA C270 1.463(11) .
C267 C268 1.436(14) .
O49 C253 1.343(15) .
N61 C253 1.251(15) .
N61 C251 1.504(12) .
N61 C252 1.508(14) .
C253 C254 1.506(13) .
O51 C264 1.268(9) .
N30 C264 1.330(9) .
N30 C266 1.442(10) .
N30 C265 1.456(10) .
C263 C264 1.484(10) .
O57 C272 1.183(8) .
N39 C272 1.412(9) .
N39 C273 1.462(9) .
N39 C274 1.572(9) .
C271 C272 1.520(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.114 0.099 0.277 125 44 ' '
2 0.386 0.901 0.777 125 44 ' '
3 0.238 0.698 0.871 10 1 ' '
4 0.738 0.302 0.371 10 1 ' '
