#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:29:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179143 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/04/4310418.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_4310418
loop_
_publ_author_name
'Shao-Liang Zheng'
'Jin-Hua Yang'
'Xiao-Lan Yu'
'Xiao-Ming Chen'
'Wing-Tak Wong'
_publ_contact_author
;
      Chen, Xiao-Ming
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cescxm@zsu.edu.cn
_publ_contact_author_fax         '86 20 84112245'
_publ_contact_author_phone       86-20-84113986
_publ_section_title
;
 Syntheses, Structures, Photoluminescence, and Theoretical Studies of d10
 Metal Complexes of 2,2'-Dihydroxy-[1,1']binaphthalenyl-3,3'-dicarboxylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              830
_journal_page_last               838
_journal_paper_doi               10.1021/ic034847i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C132 H130 Cd8 O67'
_chemical_formula_weight         3687.56
_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                113.416(3)
_cell_angle_beta                 100.613(3)
_cell_angle_gamma                93.647(3)
_cell_formula_units_Z            1
_cell_length_a                   13.1686(11)
_cell_length_b                   16.7358(13)
_cell_length_c                   17.3144(14)
_cell_measurement_temperature    293(2)
_cell_volume                     3401.9(5)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V. 5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker AXS Smart CCD'
_diffrn_measurement_method       'omega scans with profile analysis'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18138
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  0.8786
_exptl_absorpt_correction_T_min  0.6462
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1842
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.558
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00000(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         12930
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          10.394
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0724P)²+2.1168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                10479
_reflns_number_total             12930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034847isi20030718_052248_3.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+2.1168P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+2.1168P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4310418
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.50138(3) 0.47129(2) 0.33963(2) 0.02848(11) Uani 1 d . . .
Cd2 Cd 0.66003(3) 0.30967(2) 0.38001(2) 0.03136(11) Uani 1 d . . .
Cd3 Cd 0.36817(3) 0.66679(2) 0.39629(2) 0.02958(11) Uani 1 d . . .
Cd4 Cd 0.84026(3) 0.21939(3) 0.49947(3) 0.03965(12) Uani 1 d . . .
O1 O 0.6694(4) 1.1734(2) 0.2862(3) 0.0537(11) Uani 1 d . . .
O2 O 0.7174(4) 1.1196(3) 0.3832(3) 0.0606(13) Uani 1 d . . .
O3 O 0.7259(3) 0.9554(3) 0.3364(3) 0.0476(10) Uani 1 d . . .
H3A H 0.7382 1.0068 0.3773 0.080 Uiso 1 d R . .
O4 O 0.5984(3) 0.5871(3) 0.3325(3) 0.0492(10) Uani 1 d . . .
O5 O 0.4868(3) 0.6784(3) 0.3180(3) 0.0460(10) Uani 1 d . . .
O6 O 0.5354(3) 0.7911(3) 0.2604(3) 0.0447(10) Uani 1 d . . .
H6B H 0.4915 0.7712 0.2812 0.080 Uiso 1 d R . .
O7 O 0.3892(4) 0.3591(3) 0.3428(3) 0.0570(12) Uani 1 d . . .
O8 O 0.4903(4) 0.2566(3) 0.3373(4) 0.0622(13) Uani 1 d . . .
O9 O 0.4142(3) 0.1017(2) 0.3061(3) 0.0528(11) Uani 1 d . . .
H9A H 0.4686 0.1389 0.3192 0.080 Uiso 1 d R . .
O10 O 0.2369(4) -0.2594(3) 0.3552(3) 0.0669(14) Uani 1 d . . .
O11 O 0.1824(5) -0.1361(3) 0.4279(3) 0.0862(19) Uani 1 d . . .
O12 O 0.1937(4) -0.0067(3) 0.3845(3) 0.0556(12) Uani 1 d . . .
H12A H 0.1825 -0.0253 0.4217 0.080 Uiso 1 d R . .
O13 O 0.5907(3) 0.3868(3) 0.2457(2) 0.0430(9) Uani 1 d . . .
O14 O 0.7423(3) 0.3655(3) 0.3101(3) 0.0485(10) Uani 1 d . . .
O15 O 0.9003(3) 0.3580(3) 0.2472(3) 0.0518(11) Uani 1 d . . .
H15B H 0.8742 0.3546 0.2874 0.080 Uiso 1 d R . .
O16 O 1.3688(3) 0.4640(3) 0.2362(3) 0.0441(9) Uani 1 d . . .
O17 O 1.2585(3) 0.5513(3) 0.2947(3) 0.0544(11) Uani 1 d . . .
O18 O 1.0628(3) 0.5111(2) 0.2258(3) 0.0430(9) Uani 1 d . . .
H18B H 1.1131 0.5515 0.2594 0.080 Uiso 1 d R . .
O1H O 0.7394(3) 0.3242(2) 0.5079(2) 0.0316(8) Uani 1 d . . .
H1H H 0.7807 0.3728 0.5304 0.120 Uiso 1 d R . .
O2H O 0.4598(3) 0.5832(2) 0.4511(2) 0.0392(9) Uani 1 d . . .
H2H H 0.5155 0.6143 0.4869 0.120 Uiso 1 d R . .
O1W O 0.6180(3) 0.4525(3) 0.4464(2) 0.0448(10) Uani 1 d . . .
H1WA H 0.5903 0.4572 0.4883 0.150 Uiso 1 d R . .
H1WB H 0.6726 0.4910 0.4655 0.150 Uiso 1 d R . .
O2W O 0.4516(5) 0.8050(3) 0.4937(4) 0.0916(19) Uani 1 d . . .
H2WA H 0.5158 0.8061 0.4922 0.150 Uiso 1 d R . .
H2WB H 0.4476 0.8090 0.5435 0.150 Uiso 1 d R . .
O3W O 0.9093(5) 0.2759(4) 0.4099(4) 0.098(2) Uani 1 d . . .
H3WA H 0.8582 0.2869 0.3798 0.150 Uiso 1 d R . .
H3WB H 0.9397 0.2375 0.3770 0.150 Uiso 1 d R . .
O4W O 0.9880(6) 0.3023(7) 0.5988(5) 0.149(4) Uani 1 d . . .
H4WA H 0.9839 0.3520 0.5969 0.150 Uiso 1 d R . .
H4WB H 1.0355 0.2824 0.5724 0.150 Uiso 1 d R . .
O5W O 0.9583(7) 0.1165(6) 0.4496(6) 0.156(4) Uani 1 d . . .
H5WA H 0.9744 0.1211 0.4062 0.150 Uiso 1 d R . .
H5WB H 0.9248 0.0650 0.4318 0.150 Uiso 1 d R . .
C1 C 0.6696(4) 0.8616(3) 0.1889(3) 0.0288(11) Uani 1 d . . .
C2 C 0.6874(4) 0.9447(3) 0.2536(3) 0.0304(11) Uani 1 d . . .
C3 C 0.6688(4) 1.0199(3) 0.2353(3) 0.0307(11) Uani 1 d . . .
C4 C 0.6344(4) 1.0062(3) 0.1505(3) 0.0332(12) Uani 1 d . . .
H4A H 0.6215 1.0560 0.1380 0.080 Uiso 1 d R . .
C5 C 0.5794(4) 0.9068(4) -0.0069(4) 0.0406(13) Uani 1 d . . .
H5A H 0.5699 0.9564 -0.0207 0.080 Uiso 1 d R . .
C6 C 0.5576(5) 0.8234(4) -0.0714(4) 0.0444(14) Uani 1 d . . .
H6A H 0.5311 0.8142 -0.1302 0.080 Uiso 1 d R . .
C7 C 0.5720(5) 0.7512(4) -0.0508(4) 0.0434(14) Uani 1 d . . .
H7A H 0.5561 0.6927 -0.0961 0.080 Uiso 1 d R . .
C8 C 0.6087(4) 0.7624(3) 0.0316(4) 0.0372(12) Uani 1 d . . .
H8A H 0.6202 0.7120 0.0436 0.080 Uiso 1 d R . .
C9 C 0.6316(4) 0.8482(3) 0.1013(3) 0.0309(11) Uani 1 d . . .
C10 C 0.6159(4) 0.9216(3) 0.0823(3) 0.0306(11) Uani 1 d . . .
C11 C 0.6908(4) 0.7861(3) 0.2114(3) 0.0305(11) Uani 1 d . . .
C12 C 0.6238(4) 0.7530(3) 0.2467(3) 0.0311(11) Uani 1 d . . .
C13 C 0.6432(4) 0.6811(3) 0.2691(3) 0.0304(11) Uani 1 d . . .
C14 C 0.7327(4) 0.6458(3) 0.2548(3) 0.0353(12) Uani 1 d . . .
H14A H 0.7459 0.5970 0.2691 0.080 Uiso 1 d R . .
C15 C 0.8970(5) 0.6405(4) 0.2059(4) 0.0412(13) Uani 1 d . . .
H15A H 0.9081 0.5899 0.2177 0.080 Uiso 1 d R . .
C16 C 0.9691(5) 0.6756(4) 0.1755(4) 0.0531(16) Uani 1 d . . .
H16A H 1.0320 0.6505 0.1677 0.080 Uiso 1 d R . .
C17 C 0.9516(5) 0.7474(5) 0.1561(5) 0.0568(17) Uani 1 d . . .
H17A H 1.0035 0.7731 0.1369 0.080 Uiso 1 d R . .
C18 C 0.8594(5) 0.7828(4) 0.1651(4) 0.0465(15) Uani 1 d . . .
H18A H 0.8457 0.8301 0.1486 0.080 Uiso 1 d R . .
C19 C 0.7852(4) 0.7491(3) 0.1979(3) 0.0339(12) Uani 1 d . . .
C20 C 0.8046(4) 0.6775(3) 0.2196(3) 0.0325(11) Uani 1 d . . .
C21 C 0.6874(4) 1.1110(3) 0.3062(4) 0.0386(13) Uani 1 d . . .
C22 C 0.5713(4) 0.6459(3) 0.3091(4) 0.0366(12) Uani 1 d . . .
C31 C 0.2324(4) 0.0634(3) 0.2702(3) 0.0335(12) Uani 1 d . . .
C32 C 0.3189(4) 0.1257(3) 0.2930(4) 0.0378(13) Uani 1 d . . .
C33 C 0.3086(4) 0.2143(3) 0.3024(4) 0.0353(12) Uani 1 d . . .
C34 C 0.2106(5) 0.2339(3) 0.2844(4) 0.0400(13) Uani 1 d . . .
H34A H 0.2033 0.2922 0.2888 0.080 Uiso 1 d R . .
C35 C 0.0186(5) 0.1928(4) 0.2398(4) 0.0485(15) Uani 1 d . . .
H35A H 0.0116 0.2507 0.2430 0.080 Uiso 1 d R . .
C36 C -0.0681(5) 0.1334(5) 0.2178(4) 0.0530(16) Uani 1 d . . .
H36A H -0.1358 0.1489 0.2037 0.080 Uiso 1 d R . .
C37 C -0.0592(5) 0.0487(4) 0.2139(4) 0.0522(16) Uani 1 d . . .
H37A H -0.1211 0.0071 0.1987 0.080 Uiso 1 d R . .
C38 C 0.0369(4) 0.0249(4) 0.2309(4) 0.0400(13) Uani 1 d . . .
H38A H 0.0423 -0.0330 0.2285 0.080 Uiso 1 d R . .
C39 C 0.1302(4) 0.0860(3) 0.2542(3) 0.0330(11) Uani 1 d . . .
C40 C 0.1182(4) 0.1720(4) 0.2591(4) 0.0377(13) Uani 1 d . . .
C41 C 0.2471(4) -0.0291(3) 0.2560(4) 0.0331(12) Uani 1 d . . .
C42 C 0.2273(4) -0.0610(3) 0.3140(4) 0.0381(12) Uani 1 d . . .
C43 C 0.2406(5) -0.1488(3) 0.3019(4) 0.0402(13) Uani 1 d . . .
C44 C 0.2739(4) -0.2014(3) 0.2307(4) 0.0417(14) Uani 1 d . . .
H44A H 0.2828 -0.2605 0.2225 0.080 Uiso 1 d R . .
C45 C 0.3313(5) -0.2262(4) 0.0971(4) 0.0503(16) Uani 1 d . . .
H45A H 0.3419 -0.2848 0.0897 0.080 Uiso 1 d R . .
C46 C 0.3491(5) -0.1983(4) 0.0377(5) 0.0556(17) Uani 1 d . . .
H46A H 0.3732 -0.2366 -0.0112 0.080 Uiso 1 d R . .
C47 C 0.3353(5) -0.1112(4) 0.0488(4) 0.0515(16) Uani 1 d . . .
H47A H 0.3479 -0.0918 0.0057 0.080 Uiso 1 d R . .
C48 C 0.3042(4) -0.0553(4) 0.1190(4) 0.0428(14) Uani 1 d . . .
H48A H 0.2960 0.0036 0.1263 0.080 Uiso 1 d R . .
C49 C 0.2825(4) -0.0843(3) 0.1828(4) 0.0353(12) Uani 1 d . . .
C50 C 0.2953(4) -0.1727(3) 0.1693(4) 0.0374(12) Uani 1 d . . .
C51 C 0.4027(5) 0.2822(3) 0.3295(4) 0.0410(13) Uani 1 d . . .
C52 C 0.2196(5) -0.1837(4) 0.3652(4) 0.0510(17) Uani 1 d . . .
C61 C 0.8905(4) 0.3864(3) 0.1239(3) 0.0262(10) Uani 1 d . . .
C62 C 0.8436(4) 0.3800(3) 0.1868(3) 0.0320(11) Uani 1 d . . .
C63 C 0.7383(4) 0.3962(3) 0.1880(3) 0.0290(11) Uani 1 d . . .
C64 C 0.6866(4) 0.4249(3) 0.1302(3) 0.0298(11) Uani 1 d . . .
H64A H 0.6163 0.4363 0.1317 0.080 Uiso 1 d R . .
C65 C 0.6809(5) 0.4701(4) 0.0114(4) 0.0498(15) Uani 1 d . . .
H65A H 0.6114 0.4833 0.0138 0.080 Uiso 1 d R . .
C66 C 0.7273(6) 0.4811(5) -0.0492(5) 0.0613(19) Uani 1 d . . .
H66A H 0.6935 0.5062 -0.0864 0.080 Uiso 1 d R . .
C67 C 0.8271(6) 0.4582(5) -0.0548(4) 0.0606(19) Uani 1 d . . .
H67A H 0.8578 0.4630 -0.0992 0.080 Uiso 1 d R . .
C68 C 0.8805(4) 0.4269(4) 0.0002(4) 0.0401(13) Uani 1 d . . .
H68A H 0.9494 0.4131 -0.0041 0.080 Uiso 1 d R . .
C69 C 0.8361(4) 0.4158(3) 0.0638(3) 0.0289(11) Uani 1 d . . .
C70 C 0.7325(4) 0.4372(3) 0.0688(3) 0.0330(11) Uani 1 d . . .
C71 C 1.0000(4) 0.3659(3) 0.1250(3) 0.0268(10) Uani 1 d . . .
C72 C 1.0827(4) 0.4293(3) 0.1775(3) 0.0288(11) Uani 1 d . . .
C73 C 1.1874(4) 0.4110(3) 0.1824(3) 0.0282(10) Uani 1 d . . .
C74 C 1.2050(4) 0.3279(3) 0.1361(3) 0.0331(11) Uani 1 d . . .
H74A H 1.2756 0.3160 0.1395 0.080 Uiso 1 d R . .
C75 C 1.1423(5) 0.1718(4) 0.0414(4) 0.0460(15) Uani 1 d . . .
H75A H 1.2131 0.1603 0.0450 0.080 Uiso 1 d R . .
C76 C 1.0608(5) 0.1042(4) -0.0057(4) 0.0510(16) Uani 1 d . . .
H76A H 1.0738 0.0447 -0.0334 0.080 Uiso 1 d R . .
C77 C 0.9579(5) 0.1222(4) -0.0133(4) 0.0502(16) Uani 1 d . . .
H77A H 0.9015 0.0744 -0.0460 0.080 Uiso 1 d R . .
C78 C 0.9364(4) 0.2065(4) 0.0253(4) 0.0409(13) Uani 1 d . . .
H78A H 0.8652 0.2170 0.0177 0.080 Uiso 1 d R . .
C79 C 1.0183(4) 0.2777(3) 0.0771(3) 0.0303(11) Uani 1 d . . .
C80 C 1.1229(4) 0.2588(3) 0.0840(3) 0.0310(11) Uani 1 d . . .
C81 C 0.6848(4) 0.3818(3) 0.2512(3) 0.0341(12) Uani 1 d . . .
C82 C 1.2782(4) 0.4797(4) 0.2415(3) 0.0345(12) Uani 1 d . . .
O6W O 0.4972(4) 0.9709(4) 0.3591(4) 0.0898(18) Uani 1 d . . .
H6WA H 0.4647 0.9985 0.3329 0.150 Uiso 1 d R . .
H6WB H 0.5254 0.9297 0.3274 0.150 Uiso 1 d R . .
O7W O 0.7697(18) 0.5753(13) 0.5580(14) 0.414(13) Uani 1 d U . .
H7WA H 0.7454 0.6011 0.6023 0.150 Uiso 1 d R . .
H7WB H 0.8289 0.5603 0.5705 0.150 Uiso 1 d R . .
O8W O 1.0737(9) 0.5218(7) 0.4022(6) 0.176(4) Uani 1 d U . .
H8WA H 1.0514 0.4998 0.4337 0.150 Uiso 1 d R . .
H8WB H 1.0758 0.4832 0.3528 0.150 Uiso 1 d R . .
O9W O 0.3430(10) 0.1342(8) 0.5280(8) 0.225(5) Uani 1 d U . .
H9WA H 0.2996 0.1678 0.5218 0.150 Uiso 1 d R . .
H9WB H 0.3198 0.0818 0.4906 0.150 Uiso 1 d R . .
O10W O 0.9202(11) 0.9030(9) 0.4035(9) 0.276(7) Uani 1 d U . .
H10A H 0.8632 0.9182 0.3859 0.150 Uiso 1 d R . .
H10B H 0.8963 0.8935 0.4419 0.150 Uiso 1 d R . .
O11W O 1.0459(14) 0.4158(11) 0.4879(12) 0.327(10) Uani 1 d U . .
H11B H 1.0180 0.4622 0.4969 0.150 Uiso 1 d R . .
H11C H 1.0223 0.3686 0.4425 0.150 Uiso 1 d R . .
O12W O 1.1719(17) 0.2026(14) 0.4902(12) 0.387(12) Uani 1 d U . .
H12B H 1.1147 0.1682 0.4763 0.150 Uiso 1 d R . .
H12C H 1.1926 0.2553 0.4988 0.150 Uiso 1 d R . .
O13W O 0.7680(17) 0.6398(12) 0.4773(13) 0.346(10) Uani 1 d U . .
H13D H 0.8219 0.6228 0.4591 0.150 Uiso 1 d R . .
H13D H 0.7214 0.6293 0.4319 0.150 Uiso 1 d R . .
O14W O 0.4048(15) 0.9413(12) 0.4906(13) 0.164(7) Uani 0.50 d PU . .
H14B H 0.3930 0.9794 0.5367 0.150 Uiso 0.50 d PR . .
H14C H 0.4429 0.9643 0.4679 0.150 Uiso 0.50 d PR . .
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'
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
_geom_angle_publ_flag
O16 Cd1 O13 93.86(14) 1_455 . ?
O16 Cd1 O2H 97.50(14) 1_455 . ?
O13 Cd1 O2H 162.41(14) . . ?
O16 Cd1 O4 92.98(15) 1_455 . ?
O13 Cd1 O4 84.24(15) . . ?
O2H Cd1 O4 81.81(15) . . ?
O16 Cd1 O1W 167.53(15) 1_455 . ?
O13 Cd1 O1W 86.68(14) . . ?
O2H Cd1 O1W 85.11(13) . . ?
O4 Cd1 O1W 99.48(15) . . ?
O16 Cd1 O7 82.41(16) 1_455 . ?
O13 Cd1 O7 98.72(14) . . ?
O2H Cd1 O7 96.06(15) . . ?
O4 Cd1 O7 174.65(15) . . ?
O1W Cd1 O7 85.19(16) . . ?
O1H Cd2 O14 119.12(15) . . ?
O1H Cd2 O8 116.87(17) . . ?
O14 Cd2 O8 123.30(18) . . ?
O1H Cd2 O1 107.22(14) . 1_545 ?
O14 Cd2 O1 90.27(16) . 1_545 ?
O8 Cd2 O1 81.45(17) . 1_545 ?
O1H Cd2 O1W 87.92(12) . . ?
O14 Cd2 O1W 84.66(14) . . ?
O8 Cd2 O1W 89.15(15) . . ?
O1 Cd2 O1W 164.57(15) 1_545 . ?
O17 Cd3 O2H 93.36(16) 1_455 . ?
O17 Cd3 O5 99.00(16) 1_455 . ?
O2H Cd3 O5 93.83(14) . . ?
O17 Cd3 O2W 166.3(2) 1_455 . ?
O2H Cd3 O2W 99.80(19) . . ?
O5 Cd3 O2W 84.12(19) . . ?
O17 Cd3 O1H 89.59(15) 1_455 2_666 ?
O2H Cd3 O1H 87.20(12) . 2_666 ?
O5 Cd3 O1H 171.26(14) . 2_666 ?
O2W Cd3 O1H 87.16(18) . 2_666 ?
O17 Cd3 O10 80.87(17) 1_455 1_565 ?
O2H Cd3 O10 163.99(16) . 1_565 ?
O5 Cd3 O10 101.79(16) . 1_565 ?
O2W Cd3 O10 85.4(2) . 1_565 ?
O1H Cd3 O10 77.90(16) 2_666 1_565 ?
O1H Cd4 O11 118.69(19) . 2_656 ?
O1H Cd4 O4W 100.3(3) . . ?
O11 Cd4 O4W 92.8(3) 2_656 . ?
O1H Cd4 O2 89.81(15) . 1_545 ?
O11 Cd4 O2 89.01(19) 2_656 1_545 ?
O4W Cd4 O2 167.3(3) . 1_545 ?
O1H Cd4 O3W 81.13(19) . . ?
O11 Cd4 O3W 160.2(2) 2_656 . ?
O4W Cd4 O3W 82.7(3) . . ?
O2 Cd4 O3W 91.4(2) 1_545 . ?
O1H Cd4 O5W 160.5(2) . . ?
O11 Cd4 O5W 80.1(3) 2_656 . ?
O4W Cd4 O5W 82.7(4) . . ?
O2 Cd4 O5W 85.3(3) 1_545 . ?
O3W Cd4 O5W 80.2(3) . . ?
C21 O1 Cd2 124.8(4) . 1_565 ?
C21 O2 Cd4 132.6(4) . 1_565 ?
C21 O2 O3 93.0(3) . . ?
Cd4 O2 O3 119.0(2) 1_565 . ?
C2 O3 O2 87.4(3) . . ?
C2 O3 O10W 127.4(4) . . ?
O2 O3 O10W 118.2(3) . . ?
C2 O3 O6W 85.8(3) . . ?
O2 O3 O6W 76.65(19) . . ?
O10W O3 O6W 141.7(4) . . ?
C22 O4 Cd1 131.4(4) . . ?
C22 O4 O13W 116.4(5) . . ?
Cd1 O4 O13W 103.1(4) . . ?
C22 O5 Cd3 131.0(3) . . ?
C22 O5 O6 92.6(3) . . ?
Cd3 O5 O6 133.81(19) . . ?
C12 O6 O5 87.2(3) . . ?
C12 O6 O6W 134.3(3) . . ?
O5 O6 O6W 115.2(2) . . ?
C51 O7 Cd1 129.0(4) . . ?
C51 O8 Cd2 140.4(4) . . ?
C51 O8 O9 94.2(3) . . ?
Cd2 O8 O9 124.8(2) . . ?
C32 O9 O8 87.4(3) . . ?
C52 O10 Cd3 141.2(4) . 1_545 ?
C52 O11 Cd4 105.2(4) . 2_656 ?
C52 O11 O12 91.8(4) . . ?
Cd4 O11 O12 162.9(3) 2_656 . ?
C42 O12 O11 87.4(3) . . ?
C42 O12 O9W 119.6(4) . . ?
O11 O12 O9W 105.5(3) . . ?
C81 O13 Cd1 132.5(3) . . ?
C81 O14 Cd2 116.2(4) . . ?
C81 O14 O15 94.2(3) . . ?
Cd2 O14 O15 142.9(2) . . ?
C81 O14 O3W 162.4(3) . . ?
Cd2 O14 O3W 71.17(14) . . ?
O15 O14 O3W 73.96(16) . . ?
C62 O15 O14 87.4(3) . . ?
C82 O16 Cd1 128.7(4) . 1_655 ?
C82 O17 Cd3 129.3(4) . 1_655 ?
C82 O17 O18 92.5(3) . . ?
Cd3 O17 O18 137.9(2) 1_655 . ?
C72 O18 O17 87.0(3) . . ?
C72 O18 O8W 106.6(4) . . ?
O17 O18 O8W 76.9(3) . . ?
Cd2 O1H Cd4 111.40(14) . . ?
Cd2 O1H Cd3 115.66(15) . 2_666 ?
Cd4 O1H Cd3 110.51(13) . 2_666 ?
Cd2 O1H O8W 113.6(2) . 2_766 ?
Cd4 O1H O8W 94.1(2) . 2_766 ?
Cd3 O1H O8W 109.6(2) 2_666 2_766 ?
Cd3 O2H Cd1 108.12(14) . . ?
Cd1 O1W Cd2 105.64(15) . . ?
Cd1 O1W O2H 115.53(19) . 2_666 ?
Cd2 O1W O2H 92.97(15) . 2_666 ?
Cd1 O1W O7W 123.4(5) . . ?
Cd2 O1W O7W 116.9(5) . . ?
O2H O1W O7W 98.2(5) 2_666 . ?
Cd1 O1W O13W 87.9(3) . . ?
Cd2 O1W O13W 124.4(4) . . ?
O2H O1W O13W 129.6(4) 2_666 . ?
O7W O1W O13W 37.7(5) . . ?
Cd3 O2W O9W 117.2(3) . 2_666 ?
Cd4 O3W O11W 116.5(4) . . ?
Cd4 O3W O14 115.1(2) . . ?
O11W O3W O14 94.7(4) . . ?
Cd4 O4W O8W 93.6(4) . 2_766 ?
Cd4 O4W O12W 99.1(4) . . ?
O8W O4W O12W 120.7(5) 2_766 . ?
Cd4 O5W O12W 112.5(5) . . ?
Cd4 O5W O10W 126.4(4) . 1_545 ?
O12W O5W O10W 117.9(5) . 1_545 ?
C2 C1 C9 120.0(4) . . ?
C2 C1 C11 119.0(5) . . ?
C9 C1 C11 121.0(4) . . ?
O3 C2 C1 118.4(4) . . ?
O3 C2 C3 120.3(4) . . ?
C1 C2 C3 121.2(5) . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 C21 120.5(5) . . ?
C2 C3 C21 121.3(5) . . ?
C3 C4 C10 122.1(5) . . ?
C6 C5 C10 120.8(5) . . ?
C5 C6 C7 119.7(5) . . ?
C8 C7 C6 121.3(5) . . ?
C7 C8 C9 121.2(5) . . ?
C10 C9 C1 119.3(4) . . ?
C10 C9 C8 118.5(5) . . ?
C1 C9 C8 122.2(5) . . ?
C4 C10 C9 119.1(5) . . ?
C4 C10 C5 122.4(5) . . ?
C9 C10 C5 118.5(5) . . ?
C12 C11 C19 119.3(4) . . ?
C12 C11 C1 121.2(4) . . ?
C19 C11 C1 119.4(4) . . ?
C11 C12 O6 117.9(4) . . ?
C11 C12 C13 122.0(5) . . ?
O6 C12 C13 120.1(4) . . ?
C14 C13 C12 117.9(5) . . ?
C14 C13 C22 119.9(5) . . ?
C12 C13 C22 122.1(5) . . ?
C13 C14 C20 122.6(5) . . ?
C16 C15 C20 120.7(5) . . ?
C15 C16 C17 120.4(6) . . ?
C18 C17 C16 120.3(6) . . ?
C17 C18 C19 120.3(5) . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 C11 122.0(5) . . ?
C20 C19 C11 118.9(5) . . ?
C14 C20 C19 119.2(5) . . ?
C14 C20 C15 121.8(5) . . ?
C19 C20 C15 119.0(5) . . ?
O1 C21 O2 123.9(5) . . ?
O1 C21 C3 118.3(5) . . ?
O2 C21 C3 117.8(5) . . ?
O4 C22 O5 124.5(5) . . ?
O4 C22 C13 117.7(5) . . ?
O5 C22 C13 117.8(5) . . ?
C32 C31 C39 119.7(5) . . ?
C32 C31 C41 119.3(5) . . ?
C39 C31 C41 120.8(5) . . ?
O9 C32 C31 118.2(4) . . ?
O9 C32 C33 120.6(5) . . ?
C31 C32 C33 121.3(5) . . ?
C34 C33 C32 118.2(5) . . ?
C34 C33 C51 120.8(5) . . ?
C32 C33 C51 121.0(5) . . ?
C33 C34 C40 123.2(5) . . ?
C36 C35 C40 121.3(6) . . ?
C35 C36 C37 120.2(6) . . ?
C38 C37 C36 120.6(6) . . ?
C37 C38 C39 120.7(5) . . ?
C31 C39 C40 120.0(5) . . ?
C31 C39 C38 122.8(5) . . ?
C40 C39 C38 117.2(5) . . ?
C35 C40 C34 122.5(5) . . ?
C35 C40 C39 120.0(5) . . ?
C34 C40 C39 117.6(5) . . ?
C42 C41 C49 119.3(5) . . ?
C42 C41 C31 120.1(5) . . ?
C49 C41 C31 120.6(5) . . ?
C41 C42 O12 118.6(5) . . ?
C41 C42 C43 121.1(5) . . ?
O12 C42 C43 120.3(5) . . ?
C44 C43 C42 118.8(5) . . ?
C44 C43 C52 119.8(5) . . ?
C42 C43 C52 121.4(6) . . ?
C43 C44 C50 122.6(5) . . ?
C46 C45 C50 121.7(6) . . ?
C45 C46 C47 119.7(6) . . ?
C48 C47 C46 121.2(6) . . ?
C47 C48 C49 120.2(6) . . ?
C41 C49 C50 120.2(5) . . ?
C41 C49 C48 122.3(5) . . ?
C50 C49 C48 117.5(5) . . ?
C44 C50 C45 122.5(5) . . ?
C44 C50 C49 117.8(5) . . ?
C45 C50 C49 119.6(5) . . ?
O7 C51 O8 125.0(5) . . ?
O7 C51 C33 118.3(5) . . ?
O8 C51 C33 116.7(5) . . ?
O10 C52 O11 121.1(6) . . ?
O10 C52 C43 120.0(7) . . ?
O11 C52 C43 118.9(5) . . ?
C62 C61 C69 119.4(4) . . ?
C62 C61 C71 118.0(4) . . ?
C69 C61 C71 122.6(4) . . ?
O15 C62 C61 118.1(4) . . ?
O15 C62 C63 121.1(4) . . ?
C61 C62 C63 120.8(5) . . ?
C64 C63 C62 119.3(4) . . ?
C64 C63 C81 119.9(4) . . ?
C62 C63 C81 120.8(5) . . ?
C63 C64 C70 121.9(5) . . ?
C66 C65 C70 121.1(6) . . ?
C65 C66 C67 119.4(6) . . ?
C68 C67 C66 121.5(6) . . ?
C67 C68 C69 120.8(5) . . ?
C68 C69 C61 122.4(5) . . ?
C68 C69 C70 118.2(5) . . ?
C61 C69 C70 119.4(4) . . ?
C64 C70 C65 122.0(5) . . ?
C64 C70 C69 119.0(5) . . ?
C65 C70 C69 119.0(5) . . ?
C72 C71 C79 119.4(4) . . ?
C72 C71 C61 119.9(4) . . ?
C79 C71 C61 120.5(4) . . ?
O18 C72 C71 118.2(4) . . ?
O18 C72 C73 120.5(4) . . ?
C71 C72 C73 121.2(4) . . ?
C74 C73 C72 119.4(5) . . ?
C74 C73 C82 119.0(4) . . ?
C72 C73 C82 121.4(4) . . ?
C73 C74 C80 122.1(5) . . ?
C76 C75 C80 120.4(5) . . ?
C75 C76 C77 119.7(5) . . ?
C78 C77 C76 121.4(6) . . ?
C77 C78 C79 120.5(5) . . ?
C78 C79 C80 117.6(5) . . ?
C78 C79 C71 123.0(5) . . ?
C80 C79 C71 119.3(4) . . ?
C74 C80 C75 121.2(5) . . ?
C74 C80 C79 118.5(4) . . ?
C75 C80 C79 120.3(5) . . ?
O13 C81 O14 123.8(5) . . ?
O13 C81 C63 120.1(5) . . ?
O14 C81 C63 116.1(5) . . ?
O16 C82 O17 123.4(5) . . ?
O16 C82 C73 119.1(5) . . ?
O17 C82 C73 117.5(5) . . ?
O9 O6W O6 132.2(3) 1_565 . ?
O9 O6W O14W 115.1(5) 1_565 . ?
O6 O6W O14W 99.5(4) . . ?
O9 O6W O3 111.2(2) 1_565 . ?
O6 O6W O3 64.93(15) . . ?
O14W O6W O3 126.9(5) . . ?
O1W O7W O11W 117.4(9) . 2_766 ?
O1W O7W O8W 103.5(7) . 2_766 ?
O11W O7W O8W 59.8(6) 2_766 2_766 ?
O1W O7W O7 85.5(7) . 2_666 ?
O11W O7W O7 155.9(9) 2_766 2_666 ?
O8W O7W O7 125.3(8) 2_766 2_666 ?
O11W O8W O11W 68.5(6) 2_766 . ?
O11W O8W O18 131.9(6) 2_766 . ?
O11W O8W O18 141.1(5) . . ?
O12W O9W O12 72.1(6) 1_455 . ?
O3 O10W O12W 99.7(6) . 2_766 ?
O3W O11W O8W 118.3(7) . . ?
O3W O11W O11W 113.4(9) . 2_766 ?
O8W O11W O11W 53.5(5) . 2_766 ?
O13W O12W O5W 127.5(9) 2_766 . ?
O13W O12W O4W 80.0(7) 2_766 . ?
O5W O12W O4W 57.6(4) . . ?
O11W O13W O4 135.5(9) 2_766 . ?
O11W O13W O1W 95.3(6) 2_766 . ?
O4 O13W O1W 68.5(4) . . ?
O6W O14W O6W 114.4(7) 2_676 . ?
O6W O14W O14W 65.2(7) 2_676 2_676 ?
O6W O14W O14W 49.2(6) . 2_676 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O16 2.218(4) 1_455 ?
Cd1 O13 2.262(4) . ?
Cd1 O2H 2.276(4) . ?
Cd1 O4 2.311(4) . ?
Cd1 O1W 2.314(4) . ?
Cd1 O7 2.339(4) . ?
Cd2 O1H 2.177(3) . ?
Cd2 O14 2.182(4) . ?
Cd2 O8 2.224(4) . ?
Cd2 O1 2.241(4) 1_545 ?
Cd2 O1W 2.357(4) . ?
Cd3 O17 2.218(4) 1_455 ?
Cd3 O2H 2.272(4) . ?
Cd3 O5 2.295(4) . ?
Cd3 O2W 2.301(5) . ?
Cd3 O1H 2.340(3) 2_666 ?
Cd3 O10 2.353(4) 1_565 ?
Cd4 O1H 2.242(3) . ?
Cd4 O11 2.256(5) 2_656 ?
Cd4 O4W 2.280(7) . ?
Cd4 O2 2.290(4) 1_545 ?
Cd4 O3W 2.388(6) . ?
Cd4 O5W 2.404(7) . ?
O1 C21 1.247(7) . ?
O1 Cd2 2.241(4) 1_565 ?
O2 C21 1.266(7) . ?
O2 Cd4 2.290(4) 1_565 ?
O2 O3 2.553(6) . ?
O3 C2 1.364(6) . ?
O3 O10W 2.944(13) . ?
O3 O6W 3.122(7) . ?
O4 C22 1.252(6) . ?
O4 O13W 2.82(2) . ?
O5 C22 1.278(7) . ?
O5 O6 2.558(5) . ?
O6 C12 1.376(6) . ?
O6 O6W 2.941(7) . ?
O7 C51 1.244(6) . ?
O8 C51 1.259(7) . ?
O8 O9 2.524(5) . ?
O9 C32 1.349(6) . ?
O10 C52 1.250(7) . ?
O10 Cd3 2.353(4) 1_545 ?
O11 C52 1.269(9) . ?
O11 Cd4 2.256(5) 2_656 ?
O11 O12 2.563(6) . ?
O12 C42 1.370(7) . ?
O12 O9W 2.925(12) . ?
O13 C81 1.235(6) . ?
O14 C81 1.285(7) . ?
O14 O15 2.508(5) . ?
O14 O3W 3.338(8) . ?
O15 C62 1.357(6) . ?
O16 C82 1.249(6) . ?
O16 Cd1 2.218(4) 1_655 ?
O17 C82 1.267(7) . ?
O17 Cd3 2.218(4) 1_655 ?
O17 O18 2.554(6) . ?
O18 C72 1.363(6) . ?
O18 O8W 2.965(10) . ?
O1H Cd3 2.340(3) 2_666 ?
O1H O8W 3.118(11) 2_766 ?
O1W O2H 2.448(5) 2_666 ?
O1W O7W 2.62(2) . ?
O1W O13W 3.39(2) . ?
O2W O9W 2.970(14) 2_666 ?
O3W O11W 2.568(17) . ?
O4W O8W 3.109(15) 2_766 ?
O4W O12W 3.45(2) . ?
O5W O12W 2.90(2) . ?
O5W O10W 3.318(17) 1_545 ?
C1 C2 1.367(7) . ?
C1 C9 1.427(7) . ?
C1 C11 1.490(7) . ?
C2 C3 1.438(7) . ?
C3 C4 1.374(7) . ?
C3 C21 1.499(7) . ?
C4 C10 1.407(7) . ?
C5 C6 1.367(8) . ?
C5 C10 1.444(8) . ?
C6 C7 1.402(8) . ?
C7 C8 1.351(8) . ?
C8 C9 1.429(7) . ?
C9 C10 1.412(7) . ?
C11 C12 1.367(7) . ?
C11 C19 1.440(7) . ?
C12 C13 1.427(7) . ?
C13 C14 1.371(7) . ?
C13 C22 1.489(7) . ?
C14 C20 1.398(7) . ?
C15 C16 1.372(8) . ?
C15 C20 1.417(7) . ?
C16 C17 1.391(9) . ?
C17 C18 1.391(9) . ?
C18 C19 1.409(7) . ?
C19 C20 1.415(7) . ?
C31 C32 1.377(7) . ?
C31 C39 1.428(7) . ?
C31 C41 1.500(7) . ?
C32 C33 1.443(7) . ?
C33 C34 1.363(8) . ?
C33 C51 1.494(8) . ?
C34 C40 1.424(8) . ?
C35 C36 1.353(9) . ?
C35 C40 1.393(8) . ?
C36 C37 1.405(9) . ?
C37 C38 1.367(8) . ?
C38 C39 1.432(8) . ?
C39 C40 1.429(7) . ?
C41 C42 1.366(8) . ?
C41 C49 1.421(8) . ?
C42 C43 1.428(7) . ?
C43 C44 1.368(8) . ?
C43 C52 1.489(8) . ?
C44 C50 1.392(8) . ?
C45 C46 1.338(10) . ?
C45 C50 1.405(8) . ?
C46 C47 1.421(9) . ?
C47 C48 1.361(8) . ?
C48 C49 1.436(8) . ?
C49 C50 1.429(7) . ?
C61 C62 1.383(7) . ?
C61 C69 1.419(7) . ?
C61 C71 1.502(6) . ?
C62 C63 1.432(7) . ?
C63 C64 1.367(7) . ?
C63 C81 1.492(7) . ?
C64 C70 1.391(7) . ?
C65 C66 1.372(9) . ?
C65 C70 1.410(8) . ?
C66 C67 1.401(10) . ?
C67 C68 1.368(8) . ?
C68 C69 1.406(7) . ?
C69 C70 1.441(7) . ?
C71 C72 1.364(7) . ?
C71 C79 1.440(7) . ?
C72 C73 1.426(7) . ?
C73 C74 1.361(7) . ?
C73 C82 1.496(7) . ?
C74 C80 1.404(7) . ?
C75 C76 1.374(8) . ?
C75 C80 1.411(7) . ?
C76 C77 1.400(9) . ?
C77 C78 1.374(8) . ?
C78 C79 1.421(7) . ?
C79 C80 1.427(7) . ?
O6W O9 2.891(7) 1_565 ?
O6W O14W 2.96(2) . ?
O7W O11W 2.70(3) 2_766 ?
O7W O8W 2.86(2) 2_766 ?
O7W O7 2.94(2) 2_666 ?
O8W O11W 2.631(19) 2_766 ?
O8W O11W 2.773(18) . ?
O9W O12W 2.68(2) 1_455 ?
O10W O12W 3.34(3) 2_766 ?
O11W O11W 3.04(3) 2_766 ?
O12W O13W 2.51(2) 2_766 ?
O13W O11W 2.73(2) 2_766 ?
O14W O6W 2.47(2) 2_676 ?
O14W O14W 2.97(4) 2_676 ?
