#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/31/4503168.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_4503168
loop_
_publ_author_name
'Lee, Ho Yong'
'Park, Jaejoon'
'Lah, Myoung Soo'
'Hong, Jong-In'
_publ_section_title
;
 One-Dimensional Double Helical Structure and 4-Fold Type [2 + 2]
 Interpenetration of Diamondoid Networks with Helical Fashion
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              587
_journal_paper_doi               10.1021/cg7007232
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C88 H146.5 Cd8 N8 O77.5'
_chemical_formula_weight         3455.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.7039(11)
_cell_length_b                   14.0024(9)
_cell_length_c                   26.8224(17)
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.311
_cell_measurement_theta_min      2.985
_cell_volume                     6272.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39589
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.5827
_exptl_absorpt_correction_T_min  0.3505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3469
_exptl_crystal_size_max          0.92
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1850
_refine_ls_number_reflns         27880
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.132
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+3.1453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                25853
_reflns_number_total             27880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7007232-file001.cif
_cod_data_source_block           o5_39mo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C88 H146.50 Cd8 N8 O77.50'
_cod_database_code               4503168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1A Cd -0.559845(15) 1.552372(18) 1.745087(9) 0.01728(5) Uani 1 1 d .
Cd2B Cd -0.250279(14) 2.30952(2) 1.501298(9) 0.01793(6) Uani 1 1 d .
Cd3C Cd 0.057520(15) 1.550794(17) 1.247055(9) 0.01759(5) Uani 1 1 d .
Cd4D Cd -0.251184(14) 0.801740(19) 1.002424(8) 0.01600(5) Uani 1 1 d .
Cd5A Cd -0.311509(16) 2.497319(17) 1.618696(10) 0.02022(6) Uani 1 1 d .
Cd6B Cd -0.185723(18) 2.485139(19) 1.376917(11) 0.02565(7) Uani 1 1 d .
Cd7C Cd -0.189901(17) 0.60439(2) 1.120998(10) 0.02125(7) Uani 1 1 d .
Cd8C Cd -0.321303(17) 0.623343(19) 0.877088(10) 0.02002(7) Uani 1 1 d .
O1WA O -0.3129(2) 2.6500(2) 1.65455(12) 0.0330(7) Uani 1 1 d .
H11A H -0.342(3) 2.663(4) 1.677(2) 0.049 Uiso 1 1 d .
O2WA O -0.3288(4) 2.5757(3) 1.54610(14) 0.0667(15) Uani 1 1 d .
H21A H -0.299(5) 2.615(5) 1.535(3) 0.100 Uiso 1 1 d .
H22A H -0.335(5) 2.541(6) 1.527(3) 0.100 Uiso 1 1 d .
O3WA O -0.4348(2) 2.4479(3) 1.60337(16) 0.0458(10) Uani 1 1 d .
H31A H -0.468(4) 2.480(5) 1.611(2) 0.069 Uiso 1 1 d .
H32A H -0.452(4) 2.391(5) 1.600(2) 0.069 Uiso 1 1 d .
O4WA O -0.31776(19) 2.4562(2) 1.70041(11) 0.0264(6) Uani 1 1 d .
H41A H -0.288(3) 2.472(4) 1.715(2) 0.040 Uiso 1 1 d .
H42A H -0.355(3) 2.458(4) 1.721(2) 0.040 Uiso 1 1 d .
O5WA O -0.17791(18) 2.5071(2) 1.62023(12) 0.0305(7) Uani 1 1 d .
H51A H -0.159(3) 2.561(4) 1.627(2) 0.046 Uiso 1 1 d .
H52A H -0.160(3) 2.499(4) 1.591(2) 0.046 Uiso 1 1 d .
O1WB O -0.1809(3) 2.6398(3) 1.34372(15) 0.0694(15) Uani 1 1 d .
H11B H -0.146(5) 2.651(6) 1.323(3) 0.104 Uiso 1 1 d .
O2WB O -0.1880(2) 2.4440(2) 1.29537(12) 0.0279(7) Uani 1 1 d .
H21B H -0.153(3) 2.446(4) 1.275(2) 0.042 Uiso 1 1 d .
H22B H -0.215(3) 2.470(4) 1.284(2) 0.042 Uiso 1 1 d .
O3WB O -0.3194(2) 2.5030(3) 1.37858(14) 0.0422(9) Uani 1 1 d .
H31B H -0.335(4) 2.487(4) 1.414(2) 0.063 Uiso 1 1 d .
H32B H -0.336(4) 2.546(5) 1.376(2) 0.063 Uiso 1 1 d .
O4WB O -0.1670(5) 2.5640(4) 1.44923(14) 0.089(2) Uani 1 1 d .
O5WB O -0.0617(3) 2.4317(5) 1.3842(3) 0.084(2) Uani 1 1 d .
H51B H -0.044(6) 2.407(8) 1.383(5) 0.126 Uiso 1 1 d .
O1WC O -0.1817(2) 0.4495(2) 1.15560(12) 0.0348(8) Uani 1 1 d .
H11C H -0.139(3) 0.444(4) 1.178(2) 0.052 Uiso 1 1 d .
H12C H -0.226(3) 0.388(4) 1.1519(19) 0.052 Uiso 1 1 d .
O2WC O -0.0706(2) 0.6702(3) 1.12603(19) 0.0556(12) Uani 1 1 d .
H21C H -0.049(4) 0.629(5) 1.125(3) 0.083 Uiso 1 1 d .
H22C H -0.069(4) 0.682(5) 1.094(2) 0.083 Uiso 1 1 d .
O3WC O -0.1560(2) 0.5366(2) 1.04812(12) 0.0336(7) Uani 1 1 d .
H31C H -0.148(4) 0.576(4) 1.026(2) 0.050 Uiso 1 1 d .
H32C H -0.181(4) 0.505(4) 1.035(2) 0.050 Uiso 1 1 d .
O4WC O -0.32204(19) 0.5777(3) 1.11289(12) 0.0340(8) Uani 1 1 d .
H41C H -0.330(4) 0.593(4) 1.092(2) 0.051 Uiso 1 1 d .
O5WC O -0.2045(2) 0.6403(3) 1.20262(12) 0.0335(8) Uani 1 1 d .
H51C H -0.185(4) 0.640(6) 1.215(3) 0.050 Uiso 1 1 d .
H52C H -0.243(3) 0.606(4) 1.218(2) 0.050 Uiso 1 1 d .
O1WD O -0.3483(2) 0.4725(2) 0.84842(12) 0.0337(7) Uani 1 1 d .
H11D H -0.302(3) 0.439(4) 0.843(2) 0.050 Uiso 1 1 d .
H12D H -0.376(3) 0.461(4) 0.815(2) 0.050 Uiso 1 1 d .
O2WD O -0.3493(2) 0.5528(2) 0.95071(11) 0.0363(7) Uani 1 1 d .
H21D H -0.325(4) 0.510(4) 0.960(2) 0.054 Uiso 1 1 d .
H22D H -0.350(4) 0.585(4) 0.975(2) 0.054 Uiso 1 1 d .
O3WD O -0.18859(19) 0.5889(2) 0.88368(13) 0.0286(7) Uani 1 1 d .
H31D H -0.179(3) 0.602(4) 0.915(2) 0.043 Uiso 1 1 d .
H32D H -0.189(3) 0.546(4) 0.884(2) 0.043 Uiso 1 1 d .
O4WD O -0.2961(2) 0.6551(2) 0.79540(12) 0.0269(7) Uani 1 1 d .
H41D H -0.260(3) 0.622(4) 0.783(2) 0.040 Uiso 1 1 d .
H42D H -0.317(4) 0.645(5) 0.785(2) 0.040 Uiso 1 1 d .
O5WD O -0.44172(18) 0.6910(2) 0.86862(14) 0.0418(9) Uani 1 1 d .
O1A O -0.54973(17) 1.71178(19) 1.73080(11) 0.0266(6) Uani 1 1 d .
O2A O -0.42447(16) 1.66192(18) 1.72902(10) 0.0244(6) Uani 1 1 d .
O3A O -0.45074(16) 2.1673(2) 1.65903(12) 0.0310(7) Uani 1 1 d .
O4A O -0.28078(15) 2.34638(16) 1.58554(9) 0.0183(5) Uani 1 1 d .
O5A O -0.27919(16) 2.19297(17) 1.56847(10) 0.0216(6) Uani 1 1 d .
N1A N -0.31772(18) 2.1415(2) 1.66618(11) 0.0183(6) Uani 1 1 d .
H1A H -0.2791 2.0996 1.6713 0.022 Uiso 1 1 calc R
C1A C -0.4762(2) 1.7264(3) 1.72459(13) 0.0219(8) Uani 1 1 d .
C2A C -0.4516(2) 1.8260(3) 1.71064(15) 0.0258(9) Uani 1 1 d .
C3A C -0.5061(3) 1.8848(3) 1.6872(2) 0.0448(14) Uani 1 1 d .
H3A H -0.5590 1.8625 1.6807 0.054 Uiso 1 1 calc R
C4A C -0.4848(3) 1.9760(3) 1.6730(2) 0.0510(16) Uani 1 1 d .
H4A H -0.5224 2.0146 1.6552 0.061 Uiso 1 1 calc R
C5A C -0.4093(3) 2.0118(3) 1.68440(15) 0.0271(9) Uani 1 1 d .
C6A C -0.3538(2) 1.9536(3) 1.70834(14) 0.0195(7) Uani 1 1 d .
H6A H -0.3019 1.9774 1.7165 0.023 Uiso 1 1 calc R
C7A C -0.3743(2) 1.8597(3) 1.72047(13) 0.0198(7) Uani 1 1 d .
H7A H -0.3355 1.8187 1.7355 0.024 Uiso 1 1 calc R
C8A C -0.3930(2) 2.1132(3) 1.66904(14) 0.0224(8) Uani 1 1 d .
C9A C -0.2970(2) 2.2402(2) 1.65480(13) 0.0166(7) Uani 1 1 d .
H9A H -0.3403 2.2829 1.6671 0.020 Uiso 1 1 calc R
C10A C -0.2183(2) 2.2660(3) 1.68226(14) 0.0211(8) Uani 1 1 d .
H10A H -0.2258 2.2613 1.7183 0.032 Uiso 1 1 calc R
H10B H -0.2029 2.3313 1.6737 0.032 Uiso 1 1 calc R
H10C H -0.1762 2.2216 1.6723 0.032 Uiso 1 1 calc R
C11A C -0.2861(2) 2.2594(2) 1.59919(14) 0.0156(7) Uani 1 1 d .
O1B O 0.04988(16) 1.70994(18) 1.26520(10) 0.0241(6) Uani 1 1 d .
O2B O -0.07326(17) 1.65402(17) 1.26834(10) 0.0245(6) Uani 1 1 d .
O3B O -0.05251(15) 2.15366(17) 1.34982(10) 0.0216(6) Uani 1 1 d .
O4B O -0.21658(16) 2.34203(17) 1.41623(10) 0.0208(5) Uani 1 1 d .
O5B O -0.22219(15) 2.19002(17) 1.43608(9) 0.0195(5) Uani 1 1 d .
N1B N -0.18533(17) 2.1307(2) 1.33939(11) 0.0164(6) Uani 1 1 d .
H1B H -0.2245 2.0896 1.3343 0.020 Uiso 1 1 calc R
C1B C -0.0234(2) 1.7200(3) 1.27446(13) 0.0206(8) Uani 1 1 d .
C2B C -0.0500(2) 1.8158(2) 1.29280(13) 0.0179(7) Uani 1 1 d .
C3B C 0.0045(2) 1.8734(3) 1.31866(14) 0.0197(7) Uani 1 1 d .
H3B H 0.0572 1.8507 1.3255 0.024 Uiso 1 1 calc R
C4B C -0.0175(2) 1.9634(2) 1.33442(14) 0.0190(7) Uani 1 1 d .
H4B H 0.0197 2.0012 1.3530 0.023 Uiso 1 1 calc R
C5B C -0.0934(2) 1.9992(2) 1.32345(13) 0.0169(7) Uani 1 1 d .
C6B C -0.1491(2) 1.9410(2) 1.29826(13) 0.0174(7) Uani 1 1 d .
H6B H -0.2015 1.9642 1.2912 0.021 Uiso 1 1 calc R
C7B C -0.1279(2) 1.8491(2) 1.28354(13) 0.0171(7) Uani 1 1 d .
H7B H -0.1663 1.8091 1.2673 0.021 Uiso 1 1 calc R
C8B C -0.1099(2) 2.1005(2) 1.33843(13) 0.0161(7) Uani 1 1 d .
C9B C -0.2044(2) 2.2306(2) 1.34878(13) 0.0166(7) Uani 1 1 d .
H9B H -0.1609 2.2714 1.3351 0.020 Uiso 1 1 calc R
C10B C -0.2838(2) 2.2560(3) 1.32202(15) 0.0223(8) Uani 1 1 d .
H10D H -0.2785 2.2465 1.2860 0.033 Uiso 1 1 calc R
H10E H -0.2971 2.3230 1.3286 0.033 Uiso 1 1 calc R
H10F H -0.3265 2.2149 1.3344 0.033 Uiso 1 1 calc R
C11B C -0.2139(2) 2.2540(2) 1.40423(13) 0.0161(7) Uani 1 1 d .
O1C O -0.06206(16) 1.43484(17) 1.22980(10) 0.0232(6) Uani 1 1 d .
O2C O 0.06433(16) 1.38915(18) 1.23318(10) 0.0236(6) Uani 1 1 d .
O3C O -0.04316(15) 0.92617(18) 1.16441(10) 0.0232(6) Uani 1 1 d .
O4C O -0.21700(15) 0.75869(16) 1.08593(9) 0.0182(5) Uani 1 1 d .
O5C O -0.21619(15) 0.91349(17) 1.07001(9) 0.0193(5) Uani 1 1 d .
N1C N -0.17438(18) 0.9601(2) 1.16877(11) 0.0177(6) Uani 1 1 d .
H1C H -0.2111 1.0044 1.1729 0.021 Uiso 1 1 calc R
C1C C -0.0089(2) 1.3709(2) 1.22740(13) 0.0197(8) Uani 1 1 d .
C2C C -0.0324(2) 1.2694(2) 1.21671(13) 0.0179(7) Uani 1 1 d .
C3C C -0.1114(2) 1.2389(2) 1.22224(13) 0.0187(7) Uani 1 1 d .
H3C H -0.1505 1.2819 1.2343 0.022 Uiso 1 1 calc R
C4C C -0.1330(2) 1.1459(2) 1.21018(13) 0.0186(7) Uani 1 1 d .
H4C H -0.1866 1.1254 1.2146 0.022 Uiso 1 1 calc R
C5C C -0.0770(2) 1.0827(2) 1.19175(13) 0.0163(7) Uani 1 1 d .
C6C C 0.0018(2) 1.1124(2) 1.18664(15) 0.0221(8) Uani 1 1 d .
H6C H 0.0405 1.0693 1.1743 0.026 Uiso 1 1 calc R
C7C C 0.0241(2) 1.2051(3) 1.19960(15) 0.0221(8) Uani 1 1 d .
H7C H 0.0783 1.2245 1.1967 0.026 Uiso 1 1 calc R
C8C C -0.0971(2) 0.9836(2) 1.17441(13) 0.0174(7) Uani 1 1 d .
C9C C -0.1995(2) 0.8631(2) 1.15602(13) 0.0152(7) Uani 1 1 d .
H9C H -0.1593 0.8170 1.1701 0.018 Uiso 1 1 calc R
C10C C -0.2799(2) 0.8435(3) 1.17907(14) 0.0215(8) Uani 1 1 d .
H10G H -0.2766 0.8567 1.2149 0.032 Uiso 1 1 calc R
H10H H -0.2945 0.7764 1.1737 0.032 Uiso 1 1 calc R
H10I H -0.3207 0.8847 1.1635 0.032 Uiso 1 1 calc R
C11C C -0.2095(2) 0.8452(2) 1.09999(13) 0.0149(7) Uani 1 1 d .
O1D O -0.44458(16) 1.44457(18) 0.76580(10) 0.0244(6) Uani 1 1 d .
O2D O -0.56734(17) 1.38835(19) 0.76000(11) 0.0283(6) Uani 1 1 d .
O3D O -0.45170(16) 0.94426(19) 0.84743(11) 0.0268(6) Uani 1 1 d .
O4D O -0.29004(15) 0.76619(16) 0.91789(9) 0.0171(5) Uani 1 1 d .
O5D O -0.28175(16) 0.91941(17) 0.93582(9) 0.0200(5) Uani 1 1 d .
N1D N -0.32070(18) 0.9732(2) 0.83798(11) 0.0192(6) Uani 1 1 d .
H1D H -0.2831 1.0159 0.8329 0.023 Uiso 1 1 calc R
C1D C -0.4946(2) 1.3773(3) 0.76926(15) 0.0240(8) Uani 1 1 d .
C2D C -0.4666(2) 1.2797(3) 0.78551(16) 0.0279(9) Uani 1 1 d .
C3D C -0.5218(3) 1.2155(3) 0.8046(2) 0.0579(18) Uani 1 1 d .
H3D H -0.5765 1.2333 0.8067 0.069 Uiso 1 1 calc R
C4D C -0.4975(3) 1.1260(4) 0.8205(2) 0.0563(17) Uani 1 1 d .
H4D H -0.5356 1.0825 0.8334 0.068 Uiso 1 1 calc R
C5D C -0.4178(2) 1.0994(3) 0.81782(15) 0.0240(8) Uani 1 1 d .
C6D C -0.3625(2) 1.1623(3) 0.79799(14) 0.0214(8) Uani 1 1 d .
H6D H -0.3082 1.1434 0.7948 0.026 Uiso 1 1 calc R
C7D C -0.3865(2) 1.2524(3) 0.78288(14) 0.0213(8) Uani 1 1 d .
H7D H -0.3481 1.2961 0.7706 0.026 Uiso 1 1 calc R
C8D C -0.3973(2) 0.9995(3) 0.83540(13) 0.0207(7) Uani 1 1 d .
C9D C -0.2980(2) 0.8742(2) 0.84921(13) 0.0157(7) Uani 1 1 d .
H9D H -0.3388 0.8304 0.8337 0.019 Uiso 1 1 calc R
C10D C -0.2171(2) 0.8527(3) 0.82737(14) 0.0222(8) Uani 1 1 d .
H10J H -0.2184 0.8681 0.7917 0.033 Uiso 1 1 calc R
H10K H -0.2047 0.7849 0.8319 0.033 Uiso 1 1 calc R
H10L H -0.1760 0.8914 0.8444 0.033 Uiso 1 1 calc R
C11D C -0.2917(2) 0.8535(2) 0.90491(13) 0.0150(7) Uani 1 1 d .
O1E O -0.11639(16) 2.2911(2) 1.51538(11) 0.0311(7) Uani 1 1 d .
O2E O -0.14090(17) 2.4443(2) 1.52645(11) 0.0312(7) Uani 1 1 d .
O3E O 0.2794(2) 2.3415(2) 1.5883(3) 0.109(3) Uani 1 1 d .
O4E O 0.32955(16) 2.52937(17) 1.68031(9) 0.0210(6) Uani 1 1 d .
O5E O 0.45615(15) 2.5152(2) 1.66208(10) 0.0247(6) Uani 1 1 d .
N1E N 0.27904(18) 2.4988(2) 1.58191(11) 0.0204(6) Uani 1 1 d .
H1E H 0.2511 2.5514 1.5770 0.025 Uiso 1 1 calc R
C1E C -0.0940(2) 2.3745(3) 1.52653(14) 0.0271(9) Uani 1 1 d .
C2E C -0.0068(2) 2.3886(3) 1.53959(14) 0.0226(8) Uani 1 1 d .
C3E C 0.0388(2) 2.3108(3) 1.55508(15) 0.0274(9) Uani 1 1 d .
H3E H 0.0147 2.2495 1.5569 0.033 Uiso 1 1 calc R
C4E C 0.1190(3) 2.3219(3) 1.56795(16) 0.0282(9) Uani 1 1 d .
H4E H 0.1494 2.2685 1.5793 0.034 Uiso 1 1 calc R
C5E C 0.1553(2) 2.4112(3) 1.56429(15) 0.0228(8) Uani 1 1 d .
C6E C 0.1097(2) 2.4888(3) 1.54924(14) 0.0232(8) Uani 1 1 d .
H6E H 0.1340 2.5500 1.5472 0.028 Uiso 1 1 calc R
C7E C 0.0295(2) 2.4786(3) 1.53715(15) 0.0235(8) Uani 1 1 d .
H7E H -0.0012 2.5327 1.5272 0.028 Uiso 1 1 calc R
C8E C 0.2423(2) 2.4153(3) 1.57862(18) 0.0320(10) Uani 1 1 d .
C9E C 0.3645(2) 2.5065(3) 1.59342(13) 0.0192(7) Uani 1 1 d .
H9E H 0.3914 2.4474 1.5812 0.023 Uiso 1 1 calc R
C10E C 0.4001(2) 2.5921(3) 1.56683(15) 0.0288(9) Uani 1 1 d .
H10M H 0.3854 2.5895 1.5313 0.043 Uiso 1 1 calc R
H10N H 0.4585 2.5908 1.5708 0.043 Uiso 1 1 calc R
H10O H 0.3793 2.6511 1.5813 0.043 Uiso 1 1 calc R
C11E C 0.3824(2) 2.5163(2) 1.64949(13) 0.0156(7) Uani 1 1 d .
O1F O -0.38427(16) 2.2935(2) 1.48766(10) 0.0272(6) Uani 1 1 d .
O2F O -0.35730(17) 2.4448(2) 1.47318(11) 0.0291(6) Uani 1 1 d .
O3F O -0.76734(18) 2.34647(19) 1.38896(12) 0.0323(7) Uani 1 1 d .
O4F O -0.82686(16) 2.53590(18) 1.31181(10) 0.0226(6) Uani 1 1 d .
O5F O -0.95278(15) 2.50836(19) 1.32966(10) 0.0242(6) Uani 1 1 d .
N1F N -0.77508(19) 2.5014(2) 1.41067(12) 0.0245(7) Uani 1 1 d .
H1F H -0.7494 2.5532 1.4206 0.029 Uiso 1 1 calc R
C1F C -0.4053(2) 2.3760(3) 1.47444(13) 0.0237(8) Uani 1 1 d .
C2F C -0.4919(2) 2.3908(3) 1.45939(13) 0.0212(8) Uani 1 1 d .
C3F C -0.5390(2) 2.3118(3) 1.44846(15) 0.0279(9) Uani 1 1 d .
H3F H -0.5173 2.2494 1.4521 0.034 Uiso 1 1 calc R
C4F C -0.6175(2) 2.3235(3) 1.43234(16) 0.0254(8) Uani 1 1 d .
H4F H -0.6493 2.2689 1.4247 0.031 Uiso 1 1 calc R
C5F C -0.6505(2) 2.4143(3) 1.42723(14) 0.0230(8) Uani 1 1 d .
C6F C -0.6041(2) 2.4927(3) 1.43932(15) 0.0283(9) Uani 1 1 d .
H6F H -0.6266 2.5549 1.4372 0.034 Uiso 1 1 calc R
C7F C -0.5245(2) 2.4814(3) 1.45453(15) 0.0285(9) Uani 1 1 d .
H7F H -0.4925 2.5359 1.4616 0.034 Uiso 1 1 calc R
C8F C -0.7351(2) 2.4192(3) 1.40737(15) 0.0239(8) Uani 1 1 d .
C9F C -0.8603(2) 2.5075(3) 1.39822(14) 0.0225(8) Uani 1 1 d .
H9F H -0.8868 2.4483 1.4107 0.027 Uiso 1 1 calc R
C10F C -0.8976(2) 2.5936(3) 1.42446(14) 0.0283(9) Uani 1 1 d .
H10P H -0.8830 2.5920 1.4600 0.042 Uiso 1 1 calc R
H10Q H -0.9560 2.5910 1.4204 0.042 Uiso 1 1 calc R
H10R H -0.8776 2.6527 1.4097 0.042 Uiso 1 1 calc R
C11F C -0.8794(2) 2.5164(2) 1.34226(13) 0.0171(7) Uani 1 1 d .
O1G O -0.11874(16) 0.81673(19) 0.98597(10) 0.0252(6) Uani 1 1 d .
O2G O -0.14644(15) 0.66455(19) 0.97368(10) 0.0231(6) Uani 1 1 d .
O3G O 0.25386(17) 0.7668(2) 0.88106(11) 0.0291(6) Uani 1 1 d .
O4G O 0.44153(15) 0.5943(2) 0.82650(10) 0.0248(6) Uani 1 1 d .
O5G O 0.31471(15) 0.57040(18) 0.80646(9) 0.0219(6) Uani 1 1 d .
N1G N 0.26580(18) 0.6127(2) 0.90428(12) 0.0209(6) Uani 1 1 d .
H1G H 0.2414 0.5606 0.9143 0.025 Uiso 1 1 calc R
C1G C -0.0985(2) 0.7344(3) 0.97287(13) 0.0195(7) Uani 1 1 d .
C2G C -0.0147(2) 0.7195(3) 0.95544(13) 0.0187(7) Uani 1 1 d .
C3G C 0.0170(2) 0.6290(3) 0.94801(14) 0.0222(8) Uani 1 1 d .
H3G H -0.0148 0.5742 0.9543 0.027 Uiso 1 1 calc R
C4G C 0.0954(2) 0.6178(3) 0.93129(14) 0.0215(8) Uani 1 1 d .
H4G H 0.1173 0.5556 0.9276 0.026 Uiso 1 1 calc R
C5G C 0.1409(2) 0.6975(3) 0.92020(14) 0.0207(7) Uani 1 1 d .
C6G C 0.1084(3) 0.7885(3) 0.92771(17) 0.0299(9) Uani 1 1 d .
H6G H 0.1394 0.8436 0.9206 0.036 Uiso 1 1 calc R
C7G C 0.0318(2) 0.7990(3) 0.94531(16) 0.0279(9) Uani 1 1 d .
H7G H 0.0107 0.8612 0.9505 0.033 Uiso 1 1 calc R
C8G C 0.2238(2) 0.6938(3) 0.90024(14) 0.0226(8) Uani 1 1 d .
C9G C 0.3504(2) 0.6076(3) 0.89269(14) 0.0200(7) Uani 1 1 d .
H9G H 0.3757 0.6697 0.9025 0.024 Uiso 1 1 calc R
C10G C 0.3913(2) 0.5284(3) 0.92338(14) 0.0294(9) Uani 1 1 d .
H10S H 0.3745 0.5327 0.9581 0.044 Uiso 1 1 calc R
H10T H 0.4496 0.5360 0.9220 0.044 Uiso 1 1 calc R
H10U H 0.3761 0.4660 0.9097 0.044 Uiso 1 1 calc R
C11G C 0.3678(2) 0.5900(2) 0.83774(13) 0.0177(7) Uani 1 1 d .
O1H O -0.35813(15) 0.67338(19) 1.02765(10) 0.0231(6) Uani 1 1 d .
O2H O -0.38610(16) 0.82596(18) 1.01790(10) 0.0234(6) Uani 1 1 d .
O3H O -0.78266(18) 0.7701(2) 1.06732(12) 0.0343(7) Uani 1 1 d .
O4H O -0.94747(15) 0.5826(2) 1.16476(10) 0.0262(6) Uani 1 1 d .
O5H O -0.81929(16) 0.58118(19) 1.18405(10) 0.0240(6) Uani 1 1 d .
N1H N -0.77521(18) 0.6141(2) 1.08640(12) 0.0227(7) Uani 1 1 d .
H1H H -0.7452 0.5626 1.0887 0.027 Uiso 1 1 calc R
C1H C -0.4063(2) 0.7421(3) 1.02887(13) 0.0192(7) Uani 1 1 d .
C2H C -0.4920(2) 0.7252(3) 1.04300(13) 0.0197(7) Uani 1 1 d .
C3H C -0.5264(2) 0.6345(3) 1.04008(14) 0.0237(8) Uani 1 1 d .
H3H H -0.4950 0.5812 1.0306 0.028 Uiso 1 1 calc R
C4H C -0.6073(2) 0.6221(3) 1.05104(15) 0.0251(8) Uani 1 1 d .
H4H H -0.6307 0.5603 1.0495 0.030 Uiso 1 1 calc R
C5H C -0.6532(2) 0.7001(3) 1.06421(15) 0.0231(8) Uani 1 1 d .
C6H C -0.6175(2) 0.7901(3) 1.06891(15) 0.0257(8) Uani 1 1 d .
H6H H -0.6484 0.8432 1.0793 0.031 Uiso 1 1 calc R
C7H C -0.5376(2) 0.8019(3) 1.05854(15) 0.0264(8) Uani 1 1 d .
H7H H -0.5136 0.8631 1.0621 0.032 Uiso 1 1 calc R
C8H C -0.7415(2) 0.6955(3) 1.07325(15) 0.0241(8) Uani 1 1 d .
C9H C -0.8596(2) 0.6062(3) 1.09722(14) 0.0212(8) Uani 1 1 d .
H9H H -0.8855 0.6681 1.0877 0.025 Uiso 1 1 calc R
C10H C -0.8999(3) 0.5274(3) 1.06596(15) 0.0303(9) Uani 1 1 d .
H10V H -0.8890 0.5378 1.0306 0.045 Uiso 1 1 calc R
H10W H -0.9579 0.5290 1.0710 0.045 Uiso 1 1 calc R
H10$ H -0.8787 0.4651 1.0763 0.045 Uiso 1 1 calc R
C11H C -0.8746(2) 0.5896(2) 1.15276(14) 0.0187(7) Uani 1 1 d .
O1W O 0.89257(17) 0.6370(2) 0.68040(11) 0.0278(6) Uani 1 1 d .
H11 H 0.940(3) 0.650(4) 0.6794(18) 0.042 Uiso 1 1 d .
H12 H 0.885(3) 0.727(3) 0.6894(18) 0.042 Uiso 1 1 d .
O2W O 0.81284(18) 0.5297(2) 0.74902(11) 0.0280(6) Uani 1 1 d .
H21 H 0.850(3) 0.574(4) 0.7290(18) 0.042 Uiso 1 1 d .
H22 H 0.833(3) 0.479(4) 0.7523(19) 0.042 Uiso 1 1 d .
O3W O 0.7446(2) 0.4163(2) 0.99753(12) 0.0369(8) Uani 1 1 d .
H31 H 0.719(4) 0.392(4) 1.024(2) 0.055 Uiso 1 1 d .
H32 H 0.763(3) 0.380(4) 0.976(2) 0.055 Uiso 1 1 d .
O4W O 0.51736(18) 0.8451(2) 0.92983(12) 0.0282(6) Uani 1 1 d .
H41 H 0.543(3) 0.852(4) 0.957(2) 0.042 Uiso 1 1 d .
H42 H 0.540(3) 0.880(4) 0.906(2) 0.042 Uiso 1 1 d .
O5W O 0.17585(19) 0.3002(2) 0.29539(12) 0.0314(7) Uani 1 1 d .
H51 H 0.189(3) 0.335(4) 0.319(2) 0.047 Uiso 1 1 d .
H52 H 0.142(3) 0.335(4) 0.278(2) 0.047 Uiso 1 1 d .
O6W O 0.90336(18) 0.3751(2) 0.78742(12) 0.0290(7) Uani 1 1 d .
H61 H 0.951(3) 0.399(3) 0.8017(18) 0.044 Uiso 1 1 d .
H62 H 0.909(3) 0.326(4) 0.7726(19) 0.044 Uiso 1 1 d .
O7W O 0.1992(2) 0.9005(2) 0.14000(14) 0.0438(8) Uani 1 1 d .
H71 H 0.162(4) 0.875(4) 0.171(2) 0.066 Uiso 1 1 d .
H72 H 0.197(4) 0.856(4) 0.122(2) 0.066 Uiso 1 1 d .
O8W O 0.9817(2) 0.2611(3) 0.43108(13) 0.0470(9) Uani 1 1 d .
H81 H 0.956(4) 0.251(5) 0.454(3) 0.071 Uiso 1 1 d .
O9W O -0.9821(2) 2.3259(2) 1.92359(13) 0.0367(7) Uani 1 1 d .
H91 H -0.965(3) 2.342(4) 1.955(2) 0.055 Uiso 1 1 d .
H92 H -0.972(4) 2.370(4) 1.905(2) 0.055 Uiso 1 1 d .
O10W O 0.5170(2) 0.2690(3) 0.57236(14) 0.0442(9) Uani 1 1 d .
H101 H 0.533(4) 0.258(4) 0.597(2) 0.066 Uiso 1 1 d .
H102 H 0.536(4) 0.253(5) 0.543(3) 0.066 Uiso 1 1 d .
O11W O 0.3573(2) 0.8896(2) 0.92635(15) 0.0496(9) Uani 1 1 d .
O12W O 0.8517(5) 0.7121(5) 0.5574(2) 0.113(3) Uani 1 1 d .
H121 H 0.829(9) 0.564(10) 0.464(4) 0.170 Uiso 1 1 d .
H122 H 0.846(7) 0.770(7) 0.563(4) 0.170 Uiso 1 1 d .
O13W O -0.6831(2) 2.0264(3) 1.75202(13) 0.0610(12) Uani 1 1 d .
O1S O -0.6074(2) 2.1313(3) 1.68431(18) 0.0284(11) Uani 0.638(6) 1 d P
O2S O -0.5971(6) 2.2170(6) 1.7097(3) 0.041(3) Uani 0.362(6) 1 d P
O3S O -0.6814(3) 2.2960(3) 1.6945(2) 0.0345(12) Uani 0.638(6) 1 d P
H31S H -0.655(3) 2.320(4) 1.718(2) 0.052 Uiso 1 1 d .
H32S H -0.702(3) 2.328(4) 1.670(2) 0.052 Uiso 1 1 d .
O4S O -0.6999(7) 2.2009(7) 1.6351(4) 0.053(3) Uani 0.362(6) 1 d P
O5S O -0.6677(6) 2.1855(6) 1.5546(4) 0.057(3) Uani 0.410(9) 1 d P
O6S O 0.7529(3) 0.6914(4) 0.4911(2) 0.0429(18) Uani 0.590(9) 1 d P
O7S O -0.3928(7) 2.4647(7) 1.1785(4) 0.027(2) Uani 0.25 1 d P
O8S O -0.4024(2) 2.3726(3) 1.20153(17) 0.0392(10) Uani 0.75 1 d P
O9S O -0.3324(8) 2.3036(8) 1.2080(4) 0.034(3) Uani 0.25 1 d P
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
O4G Cd1A O1A 84.75(10) 1_466 .
O4G Cd1A O5E 172.52(9) 1_466 1_445
O1A Cd1A O5E 92.79(10) . 1_445
O4G Cd1A O2D 95.13(11) 1_466 1_556
O1A Cd1A O2D 178.80(10) . 1_556
O5E Cd1A O2D 87.19(10) 1_445 1_556
O4G Cd1A O1D 87.11(9) 1_466 1_556
O1A Cd1A O1D 124.83(10) . 1_556
O5E Cd1A O1D 88.53(9) 1_445 1_556
O2D Cd1A O1D 53.97(9) 1_556 1_556
O4G Cd1A O4E 133.56(9) 1_466 1_445
O1A Cd1A O4E 93.73(9) . 1_445
O5E Cd1A O4E 53.57(9) 1_445 1_445
O2D Cd1A O4E 87.22(9) 1_556 1_445
O1D Cd1A O4E 128.59(9) 1_556 1_445
O4G Cd1A C1D 90.44(11) 1_466 1_556
O1A Cd1A C1D 152.09(12) . 1_556
O5E Cd1A C1D 88.46(11) 1_445 1_556
O2D Cd1A C1D 26.72(11) 1_556 1_556
O1D Cd1A C1D 27.28(11) 1_556 1_556
O4E Cd1A C1D 109.15(11) 1_445 1_556
O1F Cd2B O1E 167.83(12) . .
O1F Cd2B O4A 86.85(9) . .
O1E Cd2B O4A 95.48(10) . .
O1F Cd2B O4B 96.59(10) . .
O1E Cd2B O4B 86.03(10) . .
O4A Cd2B O4B 156.55(9) . .
O1F Cd2B O5B 91.14(9) . .
O1E Cd2B O5B 80.84(9) . .
O4A Cd2B O5B 149.85(8) . .
O4B Cd2B O5B 53.51(8) . .
O1F Cd2B O5A 81.18(9) . .
O1E Cd2B O5A 90.57(10) . .
O4A Cd2B O5A 53.59(8) . .
O4B Cd2B O5A 149.85(8) . .
O5B Cd2B O5A 96.37(9) . .
O4H Cd3C O1B 90.83(10) 1_665 .
O4H Cd3C O2C 92.14(10) 1_665 .
O1B Cd3C O2C 176.99(10) . .
O4H Cd3C O5F 172.67(9) 1_665 1_645
O1B Cd3C O5F 92.36(10) . 1_645
O2C Cd3C O5F 84.64(10) . 1_645
O4H Cd3C O4F 133.50(9) 1_665 1_645
O1B Cd3C O4F 88.84(9) . 1_645
O2C Cd3C O4F 89.46(8) . 1_645
O5F Cd3C O4F 53.21(9) 1_645 1_645
O4H Cd3C O1C 86.35(9) 1_665 .
O1B Cd3C O1C 126.80(9) . .
O2C Cd3C O1C 53.00(9) . .
O5F Cd3C O1C 86.46(9) 1_645 .
O4F Cd3C O1C 129.00(8) 1_645 .
O1G Cd4D O2H 166.29(10) . .
O1G Cd4D O4C 89.44(9) . .
O2H Cd4D O4C 94.81(9) . .
O1G Cd4D O4D 94.66(9) . .
O2H Cd4D O4D 87.39(9) . .
O4C Cd4D O4D 153.28(9) . .
O1G Cd4D O5C 82.33(9) . .
O2H Cd4D O5C 89.56(9) . .
O4C Cd4D O5C 54.36(8) . .
O4D Cd4D O5C 152.36(8) . .
O1G Cd4D O5D 89.18(9) . .
O2H Cd4D O5D 81.10(9) . .
O4C Cd4D O5D 152.93(8) . .
O4D Cd4D O5D 53.70(8) . .
O5C Cd4D O5D 98.69(9) . .
O1G Cd4D O1H 141.34(9) . .
O2H Cd4D O1H 52.28(9) . .
O4C Cd4D O1H 74.69(8) . .
O4D Cd4D O1H 85.94(8) . .
O5C Cd4D O1H 113.44(9) . .
O5D Cd4D O1H 120.58(8) . .
O3WA Cd5A O5WA 162.09(12) . .
O3WA Cd5A O2WA 83.6(2) . .
O5WA Cd5A O2WA 95.54(19) . .
O3WA Cd5A O4WA 92.26(14) . .
O5WA Cd5A O4WA 93.62(12) . .
O2WA Cd5A O4WA 162.17(14) . .
O3WA Cd5A O1WA 110.24(13) . .
O5WA Cd5A O1WA 87.43(12) . .
O2WA Cd5A O1WA 84.71(13) . .
O4WA Cd5A O1WA 80.45(11) . .
O3WA Cd5A O4A 81.80(12) . .
O5WA Cd5A O4A 80.60(10) . .
O2WA Cd5A O4A 97.82(12) . .
O4WA Cd5A O4A 98.74(10) . .
O1WA Cd5A O4A 167.94(11) . .
O5WB Cd6B O3WB 165.12(16) . .
O5WB Cd6B O4WB 88.6(3) . .
O3WB Cd6B O4WB 92.8(3) . .
O5WB Cd6B O2WB 89.8(2) . .
O3WB Cd6B O2WB 92.90(14) . .
O4WB Cd6B O2WB 163.52(15) . .
O5WB Cd6B O4B 83.33(15) . .
O3WB Cd6B O4B 81.80(11) . .
O4WB Cd6B O4B 93.44(14) . .
O2WB Cd6B O4B 102.66(10) . .
O5WB Cd6B O1WB 107.90(19) . .
O3WB Cd6B O1WB 86.97(16) . .
O4WB Cd6B O1WB 82.46(17) . .
O2WB Cd6B O1WB 82.43(12) . .
O4B Cd6B O1WB 167.85(14) . .
O2WC Cd7C O4WC 164.69(13) . .
O2WC Cd7C O3WC 89.23(17) . .
O4WC Cd7C O3WC 96.29(13) . .
O2WC Cd7C O5WC 87.89(17) . .
O4WC Cd7C O5WC 90.30(14) . .
O3WC Cd7C O5WC 164.85(12) . .
O2WC Cd7C O1WC 108.40(12) . .
O4WC Cd7C O1WC 86.24(12) . .
O3WC Cd7C O1WC 86.60(12) . .
O5WC Cd7C O1WC 80.23(13) . .
O2WC Cd7C O4C 79.04(11) . .
O4WC Cd7C O4C 86.24(10) . .
O3WC Cd7C O4C 95.05(10) . .
O5WC Cd7C O4C 98.99(11) . .
O1WC Cd7C O4C 172.43(11) . .
O5WD Cd8C O2WD 94.15(14) . .
O5WD Cd8C O3WD 167.01(12) . .
O2WD Cd8C O3WD 93.31(13) . .
O5WD Cd8C O4WD 90.18(13) . .
O2WD Cd8C O4WD 165.20(12) . .
O3WD Cd8C O4WD 85.26(12) . .
O5WD Cd8C O1WD 100.75(12) . .
O2WD Cd8C O1WD 81.25(12) . .
O3WD Cd8C O1WD 90.89(12) . .
O4WD Cd8C O1WD 84.04(11) . .
O5WD Cd8C O4D 82.90(10) . .
O2WD Cd8C O4D 90.75(10) . .
O3WD Cd8C O4D 86.38(10) . .
O4WD Cd8C O4D 103.84(10) . .
O1WD Cd8C O4D 171.39(10) . .
C1A O1A Cd1A 105.0(2) . .
C11A O4A Cd5A 137.1(2) . .
C11A O4A Cd2B 94.8(2) . .
Cd5A O4A Cd2B 127.25(10) . .
C11A O5A Cd2B 90.7(2) . .
C8A N1A C9A 121.7(3) . .
O2A C1A O1A 122.8(3) . .
O2A C1A C2A 120.1(4) . .
O1A C1A C2A 117.1(3) . .
C3A C2A C7A 119.2(4) . .
C3A C2A C1A 119.3(4) . .
C7A C2A C1A 121.5(3) . .
C2A C3A C4A 120.6(4) . .
C3A C4A C5A 120.8(4) . .
C6A C5A C4A 119.2(4) . .
C6A C5A C8A 124.1(4) . .
C4A C5A C8A 116.7(3) . .
C5A C6A C7A 119.8(3) . .
C2A C7A C6A 120.3(3) . .
O3A C8A N1A 122.4(3) . .
O3A C8A C5A 119.2(3) . .
N1A C8A C5A 118.4(3) . .
N1A C9A C11A 113.8(3) . .
N1A C9A C10A 109.1(3) . .
C11A C9A C10A 108.1(3) . .
O5A C11A O4A 120.9(3) . .
O5A C11A C9A 121.8(3) . .
O4A C11A C9A 117.2(3) . .
C1B O1B Cd3C 102.1(2) . .
C11B O4B Cd6B 135.2(2) . .
C11B O4B Cd2B 93.8(2) . .
Cd6B O4B Cd2B 130.64(10) . .
C11B O5B Cd2B 91.4(2) . .
C8B N1B C9B 121.2(3) . .
O2B C1B O1B 122.5(3) . .
O2B C1B C2B 120.1(4) . .
O1B C1B C2B 117.4(3) . .
C3B C2B C7B 119.4(3) . .
C3B C2B C1B 119.2(3) . .
C7B C2B C1B 121.3(3) . .
C4B C3B C2B 120.4(3) . .
C3B C4B C5B 120.8(3) . .
C4B C5B C6B 119.1(3) . .
C4B C5B C8B 117.1(3) . .
C6B C5B C8B 123.8(3) . .
C7B C6B C5B 120.3(3) . .
C6B C7B C2B 119.8(3) . .
O3B C8B N1B 122.0(3) . .
O3B C8B C5B 119.1(3) . .
N1B C8B C5B 119.0(3) . .
N1B C9B C11B 113.6(3) . .
N1B C9B C10B 109.3(3) . .
C11B C9B C10B 107.3(3) . .
O5B C11B O4B 121.1(3) . .
O5B C11B C9B 121.7(3) . .
O4B C11B C9B 117.1(3) . .
C1C O1C Cd3C 85.1(2) . .
C1C O2C Cd3C 99.8(2) . .
C11C O4C Cd4D 93.32(19) . .
C11C O4C Cd7C 136.4(2) . .
Cd4D O4C Cd7C 129.66(10) . .
C11C O5C Cd4D 90.23(19) . .
C8C N1C C9C 121.8(3) . .
O2C C1C O1C 122.2(3) . .
O2C C1C C2C 117.8(3) . .
O1C C1C C2C 120.0(3) . .
C7C C2C C3C 119.1(3) . .
C7C C2C C1C 120.0(3) . .
C3C C2C C1C 120.9(3) . .
C4C C3C C2C 120.3(3) . .
C5C C4C C3C 120.5(3) . .
C4C C5C C6C 119.4(3) . .
C4C C5C C8C 123.5(3) . .
C6C C5C C8C 117.0(3) . .
C5C C6C C7C 120.3(3) . .
C2C C7C C6C 120.4(4) . .
O3C C8C N1C 121.4(3) . .
O3C C8C C5C 120.5(3) . .
N1C C8C C5C 118.2(3) . .
N1C C9C C10C 109.0(3) . .
N1C C9C C11C 114.1(3) . .
C10C C9C C11C 106.9(3) . .
O5C C11C O4C 121.9(3) . .
O5C C11C C9C 120.8(3) . .
O4C C11C C9C 117.1(3) . .
C1D O1D Cd1A 87.7(2) . 1_554
C1D O2D Cd1A 95.8(2) . 1_554
C11D O4D Cd8C 133.8(2) . .
C11D O4D Cd4D 93.6(2) . .
Cd8C O4D Cd4D 132.44(10) . .
C11D O5D Cd4D 90.6(2) . .
C8D N1D C9D 121.0(3) . .
O2D C1D O1D 122.4(3) . .
O2D C1D C2D 117.8(4) . .
O1D C1D C2D 119.7(4) . .
O2D C1D Cd1A 57.48(19) . 1_554
O1D C1D Cd1A 65.05(19) . 1_554
C2D C1D Cd1A 174.1(3) . 1_554
C3D C2D C7D 119.0(4) . .
C3D C2D C1D 119.2(4) . .
C7D C2D C1D 121.8(4) . .
C4D C3D C2D 120.4(4) . .
C3D C4D C5D 120.2(4) . .
C4D C5D C6D 119.8(4) . .
C4D C5D C8D 116.3(4) . .
C6D C5D C8D 123.8(3) . .
C7D C6D C5D 120.0(4) . .
C6D C7D C2D 120.5(4) . .
O3D C8D N1D 121.5(3) . .
O3D C8D C5D 119.6(3) . .
N1D C8D C5D 118.9(3) . .
N1D C9D C10D 109.7(3) . .
N1D C9D C11D 113.2(3) . .
C10D C9D C11D 107.3(3) . .
O5D C11D O4D 121.8(3) . .
O5D C11D C9D 121.1(3) . .
O4D C11D C9D 116.9(3) . .
C1E O1E Cd2B 102.7(3) . .
C11E O4E Cd1A 87.5(2) . 1_665
C11E O5E Cd1A 97.1(2) . 1_665
C8E N1E C9E 122.0(3) . .
O2E C1E O1E 122.7(4) . .
O2E C1E C2E 120.0(4) . .
O1E C1E C2E 117.3(4) . .
C3E C2E C7E 119.1(3) . .
C3E C2E C1E 119.3(4) . .
C7E C2E C1E 121.6(4) . .
C4E C3E C2E 120.5(4) . .
C3E C4E C5E 120.1(4) . .
C6E C5E C4E 119.3(4) . .
C6E C5E C8E 124.8(4) . .
C4E C5E C8E 115.9(3) . .
C7E C6E C5E 120.9(4) . .
C6E C7E C2E 120.1(3) . .
O3E C8E N1E 119.9(4) . .
O3E C8E C5E 120.3(4) . .
N1E C8E C5E 119.8(3) . .
N1E C9E C10E 110.4(3) . .
N1E C9E C11E 112.7(3) . .
C10E C9E C11E 108.5(3) . .
O4E C11E O5E 121.7(3) . .
O4E C11E C9E 122.8(3) . .
O5E C11E C9E 115.4(3) . .
C1F O1F Cd2B 102.9(2) . .
C11F O4F Cd3C 86.1(2) . 1_465
C11F O5F Cd3C 98.2(2) . 1_465
C8F N1F C9F 121.5(3) . .
O2F C1F O1F 122.6(3) . .
O2F C1F C2F 119.9(4) . .
O1F C1F C2F 117.5(4) . .
C3F C2F C7F 119.3(3) . .
C3F C2F C1F 119.0(4) . .
C7F C2F C1F 121.6(3) . .
C4F C3F C2F 120.2(4) . .
C3F C4F C5F 120.7(4) . .
C6F C5F C4F 119.0(4) . .
C6F C5F C8F 124.5(3) . .
C4F C5F C8F 116.4(3) . .
C5F C6F C7F 120.5(4) . .
C2F C7F C6F 120.2(3) . .
O3F C8F N1F 121.1(3) . .
O3F C8F C5F 119.9(4) . .
N1F C8F C5F 119.0(3) . .
N1F C9F C11F 114.3(3) . .
N1F C9F C10F 110.1(3) . .
C11F C9F C10F 107.9(3) . .
O4F C11F O5F 122.4(3) . .
O4F C11F C9F 121.8(3) . .
O5F C11F C9F 115.7(3) . .
C1G O1G Cd4D 103.8(2) . .
C11G O4G Cd1A 103.0(2) . 1_644
C8G N1G C9G 122.3(3) . .
O1G C1G O2G 122.1(4) . .
O1G C1G C2G 118.3(3) . .
O2G C1G C2G 119.5(3) . .
C7G C2G C3G 119.2(4) . .
C7G C2G C1G 118.6(3) . .
C3G C2G C1G 122.2(3) . .
C2G C3G C4G 120.6(3) . .
C5G C4G C3G 119.9(3) . .
C4G C5G C6G 119.1(4) . .
C4G C5G C8G 124.3(3) . .
C6G C5G C8G 116.6(3) . .
C7G C6G C5G 120.7(4) . .
C6G C7G C2G 120.5(4) . .
O3G C8G N1G 120.7(4) . .
O3G C8G C5G 120.0(3) . .
N1G C8G C5G 119.2(3) . .
N1G C9G C11G 114.7(3) . .
N1G C9G C10G 110.2(3) . .
C11G C9G C10G 108.1(3) . .
O5G C11G O4G 122.1(3) . .
O5G C11G C9G 122.8(3) . .
O4G C11G C9G 115.0(3) . .
C1H O1H Cd4D 85.5(2) . .
C1H O2H Cd4D 99.8(2) . .
C11H O4H Cd3C 104.3(2) . 1_445
C8H N1H C9H 122.7(3) . .
O1H C1H O2H 122.3(3) . .
O1H C1H C2H 119.9(3) . .
O2H C1H C2H 117.8(3) . .
C7H C2H C3H 119.5(4) . .
C7H C2H C1H 119.0(3) . .
C3H C2H C1H 121.5(3) . .
C2H C3H C4H 120.1(3) . .
C5H C4H C3H 119.8(3) . .
C4H C5H C6H 119.8(4) . .
C4H C5H C8H 123.9(3) . .
C6H C5H C8H 116.3(3) . .
C7H C6H C5H 120.1(4) . .
C6H C7H C2H 120.6(4) . .
O3H C8H N1H 121.0(4) . .
O3H C8H C5H 118.6(3) . .
N1H C8H C5H 120.3(3) . .
N1H C9H C11H 112.6(3) . .
N1H C9H C10H 111.3(3) . .
C11H C9H C10H 110.1(3) . .
O5H C11H O4H 121.7(3) . .
O5H C11H C9H 122.5(3) . .
O4H C11H C9H 115.7(3) . .
O7S O8S O9S 121.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1A O4G 2.261(3) 1_466
Cd1A O1A 2.272(3) .
Cd1A O5E 2.307(3) 1_445
Cd1A O2D 2.335(3) 1_556
Cd1A O1D 2.500(3) 1_556
Cd1A O4E 2.531(2) 1_445
Cd1A C1D 2.755(4) 1_556
Cd2B O1F 2.272(3) .
Cd2B O1E 2.275(3) .
Cd2B O4A 2.383(3) .
Cd2B O4B 2.405(3) .
Cd2B O5B 2.473(3) .
Cd2B O5A 2.486(3) .
Cd3C O4H 2.252(3) 1_665
Cd3C O1B 2.285(3) .
Cd3C O2C 2.297(3) .
Cd3C O5F 2.304(3) 1_645
Cd3C O4F 2.580(2) 1_645
Cd3C O1C 2.608(3) .
Cd4D O1G 2.274(3) .
Cd4D O2H 2.325(3) .
Cd4D O4C 2.378(2) .
Cd4D O4D 2.398(2) .
Cd4D O5C 2.456(2) .
Cd4D O5D 2.476(2) .
Cd4D O1H 2.632(3) .
Cd5A O3WA 2.203(3) .
Cd5A O5WA 2.235(3) .
Cd5A O2WA 2.249(4) .
Cd5A O4WA 2.271(3) .
Cd5A O1WA 2.345(3) .
Cd5A O4A 2.354(2) .
Cd6B O5WB 2.208(4) .
Cd6B O3WB 2.248(4) .
Cd6B O4WB 2.248(4) .
Cd6B O2WB 2.262(3) .
Cd6B O4B 2.327(3) .
Cd6B O1WB 2.344(4) .
Cd7C O2WC 2.197(4) .
Cd7C O4WC 2.245(3) .
Cd7C O3WC 2.256(3) .
Cd7C O5WC 2.264(3) .
Cd7C O1WC 2.361(3) .
Cd7C O4C 2.396(2) .
Cd8C O5WD 2.231(3) .
Cd8C O2WD 2.265(3) .
Cd8C O3WD 2.272(3) .
Cd8C O4WD 2.283(3) .
Cd8C O1WD 2.289(3) .
Cd8C O4D 2.334(2) .
O1A C1A 1.260(5) .
O2A C1A 1.254(5) .
O3A C8A 1.250(5) .
O4A C11A 1.276(4) .
O5A C11A 1.249(4) .
N1A C8A 1.323(5) .
N1A C9A 1.460(4) .
C1A C2A 1.503(5) .
C2A C3A 1.369(6) .
C2A C7A 1.394(5) .
C3A C4A 1.382(6) .
C4A C5A 1.386(6) .
C5A C6A 1.382(5) .
C5A C8A 1.505(5) .
C6A C7A 1.400(5) .
C9A C11A 1.530(5) .
C9A C10A 1.535(5) .
O1B C1B 1.262(5) .
O2B C1B 1.253(5) .
O3B C8B 1.247(4) .
O4B C11B 1.275(4) .
O5B C11B 1.247(4) .
N1B C8B 1.330(4) .
N1B C9B 1.458(4) .
C1B C2B 1.498(5) .
C2B C3B 1.391(5) .
C2B C7B 1.401(5) .
C3B C4B 1.381(5) .
C4B C5B 1.391(5) .
C5B C6B 1.400(5) .
C5B C8B 1.500(5) .
C6B C7B 1.394(5) .
C9B C11B 1.535(5) .
C9B C10B 1.538(5) .
O1C C1C 1.264(5) .
O2C C1C 1.257(5) .
O3C C8C 1.241(4) .
O4C C11C 1.274(4) .
O5C C11C 1.253(4) .
N1C C8C 1.337(5) .
N1C C9C 1.461(4) .
C1C C2C 1.500(5) .
C2C C7C 1.390(5) .
C2C C3C 1.398(5) .
C3C C4C 1.387(5) .
C4C C5C 1.387(5) .
C5C C6C 1.389(5) .
C5C C8C 1.500(5) .
C6C C7C 1.392(5) .
C9C C10C 1.515(5) .
C9C C11C 1.530(5) .
O1D C1D 1.264(5) .
O1D Cd1A 2.500(3) 1_554
O2D C1D 1.245(5) .
O2D Cd1A 2.335(3) 1_554
O3D C8D 1.241(5) .
O4D C11D 1.271(4) .
O5D C11D 1.250(4) .
N1D C8D 1.331(5) .
N1D C9D 1.467(4) .
C1D C2D 1.506(5) .
C1D Cd1A 2.755(4) 1_554
C2D C3D 1.393(6) .
C2D C7D 1.394(5) .
C3D C4D 1.383(6) .
C4D C5D 1.386(6) .
C5D C6D 1.391(5) .
C5D C8D 1.514(5) .
C6D C7D 1.382(5) .
C9D C10D 1.514(5) .
C9D C11D 1.523(5) .
O1E C1E 1.261(5) .
O2E C1E 1.253(5) .
O3E C8E 1.230(5) .
O4E C11E 1.235(5) .
O4E Cd1A 2.531(2) 1_665
O5E C11E 1.271(4) .
O5E Cd1A 2.307(3) 1_665
N1E C8E 1.322(5) .
N1E C9E 1.458(4) .
C1E C2E 1.505(5) .
C2E C3E 1.387(6) .
C2E C7E 1.400(5) .
C3E C4E 1.386(5) .
C4E C5E 1.394(5) .
C5E C6E 1.381(5) .
C5E C8E 1.498(5) .
C6E C7E 1.381(5) .
C9E C10E 1.523(6) .
C9E C11E 1.534(5) .
O1F C1F 1.256(5) .
O2F C1F 1.253(5) .
O3F C8F 1.250(5) .
O4F C11F 1.241(5) .
O4F Cd3C 2.580(2) 1_465
O5F C11F 1.270(4) .
O5F Cd3C 2.304(3) 1_465
N1F C8F 1.335(5) .
N1F C9F 1.459(4) .
C1F C2F 1.509(5) .
C2F C3F 1.385(5) .
C2F C7F 1.386(6) .
C3F C4F 1.381(5) .
C4F C5F 1.392(5) .
C5F C6F 1.379(5) .
C5F C8F 1.501(5) .
C6F C7F 1.392(5) .
C9F C11F 1.533(5) .
C9F C10F 1.534(6) .
O1G C1G 1.253(5) .
O2G C1G 1.265(5) .
O3G C8G 1.254(5) .
O4G C11G 1.276(4) .
O4G Cd1A 2.261(3) 1_644
O5G C11G 1.239(4) .
N1G C8G 1.339(5) .
N1G C9G 1.455(4) .
C1G C2G 1.499(5) .
C2G C7G 1.387(5) .
C2G C3G 1.390(5) .
C3G C4G 1.402(5) .
C4G C5G 1.386(5) .
C5G C6G 1.401(5) .
C5G C8G 1.496(5) .
C6G C7G 1.380(6) .
C9G C11G 1.528(5) .
C9G C10G 1.533(5) .
O1H C1H 1.255(4) .
O2H C1H 1.259(5) .
O3H C8H 1.259(5) .
O4H C11H 1.270(4) .
O4H Cd3C 2.252(3) 1_445
O5H C11H 1.241(4) .
N1H C8H 1.322(5) .
N1H C9H 1.449(4) .
C1H C2H 1.506(5) .
C2H C7H 1.386(5) .
C2H C3H 1.395(5) .
C3H C4H 1.399(5) .
C4H C5H 1.385(5) .
C5H C6H 1.398(5) .
C5H C8H 1.502(5) .
C6H C7H 1.380(5) .
C9H C11H 1.533(5) .
C9H C10H 1.534(5) .
O1S O2S 1.388(10) .
O7S O8S 1.440(11) .
O8S O9S 1.525(13) .
