#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:48:41 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/34/7243484.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_7243484
loop_
_publ_author_name
'Vicatos, A. I.'
'Caira, M. R.'
_publ_section_title
;
 Cyclodextrin complexes of the anticonvulsant agent valproic acid
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              6582
_journal_page_last               6590
_journal_paper_doi               10.1039/D1CE01024G
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_compound_source        'Co-precipitation and slow evaporation'
_chemical_formula_moiety         '2(C42 H70 O35), 2(C8 H16 O2), 19.0(H2 O1)'
_chemical_formula_sum            'C100 H210 O93'
_chemical_formula_weight         2900.67
_chemical_name_common
'Beta-cyclodextrin valproic acid 19.0 hydrate'
_chemical_name_systematic
"'5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol 2-propylpentanoic acid 19.9 hydrate'"
_chemical_temperature_decomposition 540
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-12 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.873(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.133(5)
_cell_length_b                   24.566(7)
_cell_length_c                   15.782(5)
_cell_measurement_reflns_used    6891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.645
_cell_measurement_theta_min      2.2495
_cell_volume                     7019(4)
_computing_cell_refinement       'Program SAINT, v8.34A, Bruker AXS'
_computing_data_collection       'Bruker 2013, APEX2, v2013.10-0.'
_computing_data_reduction        'Program SAINT, v8.34A, Bruker AXS'
_computing_molecular_graphics
'POV-Ray in interface X-Seed (LJ Barbour, 1999)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean n/a
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex II Duo diffractometer'
_diffrn_measurement_method       'phi- and omega-scans of 0.50 deg.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29021
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.214
_diffrn_reflns_theta_min         1.679
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2012/1, Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 3877 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         15385
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2742
_refine_ls_wR_factor_ref         0.3047
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                10673
_reflns_number_total             15385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01024g2.cif
_cod_data_source_block           BCDVAL2
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been
'decomp. at 540 K'. The value 'decomp. at 540 K' was changed to
'540'.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243484--7243487.cif.
;
_cod_original_cell_volume        7019(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7243484
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A7 C 0.7164(4) 0.6746(3) 0.3137(5) 0.0388(15) Uani 1 1 d . . . . .
H1A7 H 0.769878 0.680088 0.321309 0.047 Uiso 1 1 calc R U . . .
O2A7 O 0.7448(3) 0.68579(19) 0.4726(3) 0.0393(11) Uani 1 1 d . . . . .
H2A7 H 0.761659 0.654873 0.467181 0.047 Uiso 1 1 calc DR U . . .
C2A7 C 0.6982(4) 0.7038(3) 0.3881(5) 0.0370(14) Uani 1 1 d . . . . .
H2A1 H 0.706858 0.743668 0.382812 0.044 Uiso 1 1 calc R U . . .
O3A7 O 0.6001(3) 0.7252(2) 0.4467(3) 0.0431(12) Uani 1 1 d D . . . .
H3A7 H 0.621180 0.755634 0.454322 0.052 Uiso 1 1 calc R U . . .
C3A7 C 0.6187(4) 0.6956(3) 0.3781(5) 0.0399(15) Uani 1 1 d . . . . .
H3A1 H 0.608819 0.655909 0.382898 0.048 Uiso 1 1 calc R U . . .
O4A7 O 0.4966(3) 0.70276(18) 0.2731(3) 0.0340(10) Uani 1 1 d . . . . .
C4A7 C 0.5728(4) 0.7166(3) 0.2859(5) 0.0354(14) Uani 1 1 d . . . . .
H4A7 H 0.578203 0.756965 0.283214 0.043 Uiso 1 1 calc R U . . .
O5A7 O 0.6731(3) 0.6951(2) 0.2284(3) 0.0422(12) Uani 1 1 d . . . . .
C5A7 C 0.5948(4) 0.6896(3) 0.2113(5) 0.0402(16) Uani 1 1 d . . . . .
H5A7 H 0.582055 0.649977 0.209150 0.048 Uiso 1 1 calc R U . . .
C6A7 C 0.5579(5) 0.7141(4) 0.1208(5) 0.0448(17) Uani 1 1 d . . . . .
H6A1 H 0.577867 0.696937 0.076666 0.054 Uiso 1 1 calc R U . . .
H6A2 H 0.504272 0.706348 0.102092 0.054 Uiso 1 1 calc R U . . .
C1A1 C 0.4430(4) 0.7447(3) 0.2437(5) 0.0383(15) Uani 1 1 d . . . . .
H1A1 H 0.468807 0.779567 0.240154 0.046 Uiso 1 1 calc R U . . .
O2A1 O 0.4556(3) 0.7613(2) 0.3988(3) 0.0437(12) Uani 1 1 d . . . . .
H2A2 H 0.484629 0.734840 0.415045 0.052 Uiso 1 1 calc DR U . . .
C2A1 C 0.4045(4) 0.7506(3) 0.3134(5) 0.0384(15) Uani 1 1 d . . . . .
H7 H 0.369919 0.782297 0.296068 0.046 Uiso 1 1 calc R U . . .
O3A1 O 0.3178(3) 0.7059(2) 0.3747(3) 0.0415(11) Uani 1 1 d D . . . .
H3A2 H 0.346874 0.711726 0.426627 0.050 Uiso 1 1 calc R U . . .
C3A1 C 0.3588(4) 0.6998(3) 0.3149(5) 0.0358(14) Uani 1 1 d . . . . .
H8 H 0.392901 0.668043 0.334413 0.043 Uiso 1 1 calc R U . . .
O4A1 O 0.2683(3) 0.63893(18) 0.2235(4) 0.0389(11) Uani 1 1 d . . . . .
C4A1 C 0.3066(4) 0.6892(3) 0.2213(5) 0.0369(15) Uani 1 1 d . . . . .
H4A1 H 0.270301 0.719728 0.201996 0.044 Uiso 1 1 calc R U . . .
O5A1 O 0.3929(3) 0.7328(2) 0.1591(3) 0.0455(13) Uani 1 1 d . . . . .
C5A1 C 0.3514(5) 0.6836(3) 0.1555(5) 0.0439(17) Uani 1 1 d . . . . .
H5A1 H 0.387106 0.652894 0.176477 0.053 Uiso 1 1 calc R U . . .
C6A1 C 0.3074(5) 0.6735(4) 0.0612(6) 0.067(3) Uani 1 1 d D . . . .
H6A3 H 0.280330 0.638157 0.055315 0.080 Uiso 1 1 calc R U . . .
C1A2 C 0.1918(4) 0.6391(3) 0.1876(5) 0.0402(16) Uani 1 1 d . . . . .
H1A2 H 0.173700 0.677273 0.172602 0.048 Uiso 1 1 calc R U . . .
O2A2 O 0.1822(3) 0.6497(2) 0.3361(4) 0.0479(13) Uani 1 1 d . . . . .
H2A3 H 0.221786 0.665818 0.339704 0.057 Uiso 1 1 calc DR U . . .
C2A2 C 0.1608(5) 0.6157(3) 0.2582(6) 0.0437(17) Uani 1 1 d . . . . .
H9 H 0.105690 0.616038 0.232747 0.052 Uiso 1 1 calc R U . . .
O3A2 O 0.1550(4) 0.5340(2) 0.3419(4) 0.0538(15) Uani 1 1 d D . . . .
H3A3 H 0.169008 0.551968 0.389666 0.065 Uiso 1 1 calc R U . . .
C3A2 C 0.1858(5) 0.5573(3) 0.2782(6) 0.0454(18) Uani 1 1 d . . . . .
H10 H 0.240892 0.556329 0.303601 0.055 Uiso 1 1 calc R U . . .
O4A2 O 0.1920(3) 0.4704(2) 0.2143(3) 0.0406(11) Uani 1 1 d . . . . .
C4A2 C 0.1615(5) 0.5247(3) 0.1934(5) 0.0410(16) Uani 1 1 d . . . . .
H4A2 H 0.106323 0.522919 0.169379 0.049 Uiso 1 1 calc R U . . .
O5A2 O 0.1675(3) 0.6061(2) 0.1095(4) 0.0486(13) Uani 1 1 d . . . . .
C5A2 C 0.1923(5) 0.5498(3) 0.1229(6) 0.0501(19) Uani 1 1 d . . . . .
H5A2 H 0.247423 0.549795 0.148156 0.060 Uiso 1 1 calc R U . . .
C1A3 C 0.1444(4) 0.4250(3) 0.1904(5) 0.0400(16) Uani 1 1 d . . . . .
H1A3 H 0.092203 0.438067 0.173521 0.048 Uiso 1 1 calc R U . . .
O2A3 O 0.1487(4) 0.4178(2) 0.3447(4) 0.0520(14) Uani 1 1 d . . . . .
H2A4 H 0.150127 0.451385 0.335637 0.062 Uiso 1 1 calc DR U . . .
C2A3 C 0.1606(5) 0.3891(3) 0.2735(5) 0.0399(16) Uani 1 1 d . . . . .
H11 H 0.127019 0.356802 0.258831 0.048 Uiso 1 1 calc R U . . .
C3A3 C 0.2398(5) 0.3698(3) 0.2976(5) 0.0406(16) Uani 1 1 d . . . . .
H3A4 H 0.274169 0.401561 0.313913 0.049 Uiso 1 1 calc R U . . .
O4A3 O 0.3277(3) 0.3277(2) 0.2422(3) 0.0454(12) Uani 1 1 d . . . . .
C4A3 C 0.2499(4) 0.3400(3) 0.2187(5) 0.0403(16) Uani 1 1 d . . . . .
H4A3 H 0.220564 0.305503 0.207527 0.048 Uiso 1 1 calc R U . . .
O5A3 O 0.1535(3) 0.3963(2) 0.1176(3) 0.0407(11) Uani 1 1 d . . . . .
C5A3 C 0.2270(4) 0.3753(3) 0.1338(5) 0.0399(16) Uani 1 1 d . . . . .
H5A3 H 0.262103 0.406631 0.142740 0.048 Uiso 1 1 calc R U . . .
C6A3 C 0.2256(4) 0.3449(4) 0.0497(5) 0.0439(17) Uani 1 1 d . . . . .
H6A4 H 0.212504 0.370283 -0.001720 0.053 Uiso 1 1 calc R U . . .
H6A5 H 0.275255 0.329863 0.057198 0.053 Uiso 1 1 calc R U . . .
C1A4 C 0.3478(5) 0.2726(4) 0.2289(6) 0.053(2) Uani 1 1 d . . . . .
H1A4 H 0.302478 0.249387 0.209876 0.063 Uiso 1 1 calc R U . . .
O3A4 O 0.5218(3) 0.2612(2) 0.4230(3) 0.0503(13) Uani 1 1 d . . . . .
H3A5 H 0.530254 0.228521 0.413698 0.060 Uiso 1 1 calc DR U . . .
C3A4 C 0.4715(4) 0.2835(3) 0.3446(5) 0.0433(17) Uani 1 1 d . . . . .
H3A6 H 0.462177 0.322419 0.355909 0.052 Uiso 1 1 calc R U . . .
O4A4 O 0.5705(3) 0.3142(2) 0.2945(4) 0.0521(14) Uani 1 1 d . . . . .
C4A4 C 0.5041(5) 0.2808(4) 0.2701(6) 0.053(2) Uani 1 1 d . . . . .
H4A4 H 0.516967 0.242229 0.261139 0.063 Uiso 1 1 calc R U . . .
O5A4 O 0.3823(4) 0.2716(4) 0.1616(4) 0.072(2) Uani 1 1 d . . . . .
C5A4 C 0.4501(6) 0.3028(7) 0.1836(6) 0.078(3) Uani 1 1 d . . . . .
H5A4 H 0.440179 0.342308 0.189666 0.094 Uiso 1 1 calc R U . . .
C6A4 C 0.4754(10) 0.2923(6) 0.0970(12) 0.108(5) Uiso 1 1 d D . . . .
H6A6 H 0.514873 0.318076 0.093583 0.129 Uiso 1 1 calc R U . . .
C1A5 C 0.6350(5) 0.2892(4) 0.2905(6) 0.053(2) Uani 1 1 d . . . . .
H1A5 H 0.626107 0.249195 0.280567 0.063 Uiso 1 1 calc R U . . .
O2A5 O 0.6736(4) 0.2753(2) 0.4516(4) 0.0533(14) Uani 1 1 d . . . . .
H2A6 H 0.632092 0.260229 0.431310 0.064 Uiso 1 1 calc R U . . .
C2A5 C 0.6936(5) 0.2982(3) 0.3792(6) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.739751 0.279728 0.377557 0.061 Uiso 1 1 calc R U . . .
O3A5 O 0.7681(3) 0.3686(2) 0.4753(4) 0.0510(14) Uani 1 1 d . . . . .
H12 H 0.806540 0.353091 0.472808 0.061 Uiso 1 1 calc DR U . . .
C3A5 C 0.7106(5) 0.3598(3) 0.3953(5) 0.0478(19) Uani 1 1 d . . . . .
H16 H 0.665245 0.378798 0.398529 0.057 Uiso 1 1 calc R U . . .
O4A5 O 0.7360(4) 0.4405(2) 0.3297(4) 0.0551(15) Uani 1 1 d . . . . .
C4A5 C 0.7304(5) 0.3821(4) 0.3171(6) 0.052(2) Uani 1 1 d . . . . .
H4A5 H 0.779303 0.367220 0.318209 0.063 Uiso 1 1 calc R U . . .
O5A5 O 0.6582(4) 0.3109(3) 0.2211(4) 0.0592(16) Uani 1 1 d . . . . .
C5A5 C 0.6718(6) 0.3690(4) 0.2261(7) 0.057(2) Uani 1 1 d . . . . .
H5A5 H 0.625016 0.389018 0.220272 0.069 Uiso 1 1 calc R U . . .
C6A5 C 0.6979(7) 0.3823(6) 0.1482(7) 0.083(4) Uani 1 1 d D . . . .
H6A7 H 0.710251 0.421864 0.148041 0.100 Uiso 1 1 calc R U . . .
C1A6 C 0.8003(6) 0.4665(4) 0.3262(7) 0.059(2) Uani 1 1 d . . . . .
H1A6 H 0.838036 0.438278 0.326292 0.071 Uiso 1 1 calc R U . . .
O2A6 O 0.8451(4) 0.4696(2) 0.4893(5) 0.0589(16) Uani 1 1 d . . . . .
H2A8 H 0.834681 0.436917 0.475163 0.071 Uiso 1 1 calc R U . . .
C2A6 C 0.8295(5) 0.5013(4) 0.4115(7) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.876866 0.518333 0.411127 0.068 Uiso 1 1 calc R U . . .
O3A6 O 0.8056(3) 0.5820(2) 0.4850(4) 0.0478(13) Uani 1 1 d D . . . .
H3A8 H 0.849271 0.590249 0.489700 0.057 Uiso 1 1 calc DR U . . .
C3A6 C 0.7761(5) 0.5465(3) 0.4095(6) 0.0442(17) Uani 1 1 d . . . . .
H18 H 0.728920 0.530324 0.412313 0.053 Uiso 1 1 calc R U . . .
O4A6 O 0.7028(3) 0.61754(19) 0.3207(3) 0.0366(11) Uani 1 1 d . . . . .
C4A6 C 0.7596(5) 0.5795(3) 0.3231(6) 0.0460(18) Uani 1 1 d . . . . .
H4A6 H 0.805111 0.599621 0.323302 0.055 Uiso 1 1 calc R U . . .
O5A6 O 0.7871(5) 0.4988(3) 0.2499(5) 0.075(2) Uani 1 1 d . . . . .
C5A6 C 0.7342(7) 0.5431(4) 0.2411(7) 0.066(3) Uani 1 1 d . . . . .
H5A6 H 0.685034 0.527184 0.236707 0.079 Uiso 1 1 calc R U . . .
C6A6 C 0.7285(9) 0.5702(8) 0.1564(11) 0.107(5) Uiso 1 1 d D . . . .
H6A8 H 0.703080 0.605765 0.155973 0.128 Uiso 1 1 calc R U . . .
C6A2 C 0.1712(5) 0.5222(5) 0.0372(7) 0.071(3) Uiso 1 1 d D . . . .
H6A9 H 0.191343 0.484322 0.047900 0.085 Uiso 1 1 calc R U . . .
O6A3 O 0.1726(3) 0.3014(2) 0.0322(3) 0.0437(12) Uani 1 1 d . . . . .
H1 H 0.154519 0.296536 -0.023347 0.052 Uiso 1 1 calc R U . . .
O6A7 O 0.5689(3) 0.7717(2) 0.1206(4) 0.0462(12) Uani 1 1 d . . . . .
H2 H 0.609811 0.778276 0.113553 0.055 Uiso 1 1 calc R U . . .
O6A1 O 0.2588(5) 0.7152(4) 0.0244(6) 0.069(3) Uiso 0.86(2) 1 d D . P . .
H3 H 0.255418 0.735847 0.065399 0.082 Uiso 0.86(2) 1 calc R U P . .
O6A2 O 0.0953(4) 0.5183(4) 0.0004(6) 0.058(3) Uiso 0.78(2) 1 d D . P . .
H4 H 0.076085 0.548466 0.004818 0.070 Uiso 0.78(2) 1 calc R U P . .
O6A4 O 0.4945(9) 0.2378(6) 0.0913(12) 0.087(7) Uiso 0.53(3) 1 d D . P . .
H6AX H 0.460388 0.221987 0.051523 0.104 Uiso 0.53(3) 1 calc R U P . .
O6A6 O 0.8003(11) 0.5819(11) 0.1572(16) 0.188(9) Uiso 0.82(2) 1 d D . P . .
H6AY H 0.830847 0.569411 0.204275 0.225 Uiso 0.82(2) 1 calc R U P . .
O6A5 O 0.7597(7) 0.3497(5) 0.1513(8) 0.078(5) Uiso 0.65(3) 1 d D . P . .
H6 H 0.764287 0.324691 0.188939 0.094 Uiso 0.65(3) 1 calc R U P . .
O7A5 O 0.6437(17) 0.3686(13) 0.072(2) 0.102(11) Uiso 0.35(3) 1 d . . P . .
H7A5 H 0.656940 0.376056 0.027933 0.122 Uiso 0.35(3) 1 calc R U P . .
O7A6 O 0.6905(18) 0.5432(13) 0.073(2) 0.048(12) Uiso 0.18(2) 1 d . . P . .
H7A6 H 0.644699 0.546716 0.062078 0.058 Uiso 0.18(2) 1 calc R U P . .
O1W O 0.0455(3) 0.3458(2) -0.0820(3) 0.0432(11) Uani 1 1 d . . . . .
O2W O 0.000000 0.4338(3) 0.000000 0.0530(19) Uani 1 2 d S T P . .
O3W O 0.4140(4) 0.8487(4) 0.4715(7) 0.045(4) Uiso 0.69(5) 1 d . . . . .
O4W O 0.8973(4) 0.3931(3) 0.2050(5) 0.0688(18) Uani 1 1 d . . . . .
O5W O 0.9159(13) 0.5034(7) 0.1781(10) 0.044(7) Uiso 0.35(4) 1 d . . . . .
O6W O 0.0268(8) 0.3682(6) 0.3375(10) 0.046(6) Uiso 0.40(3) 1 d . . . . .
O7W O 0.000000 0.6059(15) 0.000000 0.117(14) Uiso 0.64(7) 2 d S . . . .
O8W O 0.571(2) 0.1530(15) 0.422(3) 0.061 Uiso 0.20(3) 1 d . U . . .
O9W O 0.0115(14) 0.5181(11) 0.357(2) 0.107(11) Uiso 0.46(4) 1 d . . P . .
O10W O 0.4133(15) 0.1526(11) 0.439(3) 0.055(13) Uiso 0.23(4) 1 d . . . . .
O11W O 0.1255(11) 0.6620(8) -0.0685(13) 0.064(8) Uiso 0.35(3) 1 d . . . . .
O12W O 1.000000 0.4495(17) 0.500000 0.095(17) Uiso 0.36(5) 2 d S . . . .
O13W O 0.6608(17) 0.4623(13) -0.049(2) 0.078(13) Uiso 0.27(3) 1 d . . . . .
O14W O 0.9684(17) 0.5675(13) 0.305(2) 0.061 Uiso 0.224(17) 1 d . U . . .
O7A1 O 0.329(3) 0.683(2) -0.013(2) 0.072(18) Uiso 0.14(2) 1 d D . P . .
H7A1 H 0.328938 0.716219 -0.022699 0.086 Uiso 0.14(2) 1 calc R U P . .
O7A2 O 0.177(2) 0.5395(15) -0.0424(16) 0.073(11) Uiso 0.22(2) 1 d D . P . .
H7A2 H 0.160761 0.515443 -0.081603 0.087 Uiso 0.22(2) 1 calc R U P . .
O15W O 0.0209(13) 0.4994(11) 0.4188(18) 0.117(10) Uiso 0.54(4) 1 d . . P . .
O19W O 0.0050(17) 0.3938(14) 0.364(2) 0.136(15) Uiso 0.52(5) 1 d . . . . .
O17W O 0.920(2) 0.6048(14) 0.245(2) 0.113(15) Uiso 0.36(4) 1 d . . . . .
O18W O 0.954(2) 0.4989(12) 0.1811(18) 0.088(12) Uiso 0.36(5) 1 d . . . . .
O16W O 0.017(3) 0.661(2) -0.140(3) 0.061 Uiso 0.128(17) 1 d . U . . .
O7A4 O 0.419(3) 0.2891(18) 0.020(3) 0.182(18) Uiso 0.47(3) 1 d . . P . .
H7A4 H 0.436277 0.283866 -0.022552 0.219 Uiso 0.47(3) 1 calc R U P . .
O20W O 0.4092(10) 0.8288(17) 0.500(3) 0.126(14) Uiso 0.47(6) 1 d . . . . .
O21W O 0.4156(11) 0.1582(9) 0.483(2) 0.074(10) Uiso 0.39(5) 1 d . . . . .
O22W O 0.001(3) 0.637(3) 0.034(4) 0.061 Uiso 0.12(2) 1 d . U . . .
O23W O 0.5530(15) 0.1531(7) 0.378(2) 0.112(11) Uiso 0.53(5) 1 d D . . . .
O3A3 O 0.2554(4) 0.3324(2) 0.3725(3) 0.0463(13) Uani 1 1 d . . . . .
H3A9 H 0.256390 0.349517 0.418905 0.056 Uiso 1 1 calc R U . . .
O2A4 O 0.3643(3) 0.2538(2) 0.3827(4) 0.0472(12) Uani 1 1 d . . . . .
H2A5 H 0.394151 0.242163 0.430862 0.057 Uiso 1 1 calc R U . . .
C2A4 C 0.3982(5) 0.2529(3) 0.3154(5) 0.0483(18) Uani 1 1 d . . . . .
H13 H 0.409531 0.213989 0.306682 0.058 Uiso 1 1 calc R U . . .
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'
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
O5A7 C1A7 O4A6 110.7(6) . . ?
O5A7 C1A7 C2A7 110.9(6) . . ?
O4A6 C1A7 C2A7 108.1(5) . . ?
O5A7 C1A7 H1A7 109.0 . . ?
O4A6 C1A7 H1A7 109.0 . . ?
C2A7 C1A7 H1A7 109.0 . . ?
C2A7 O2A7 H2A7 109.5 . . ?
O2A7 C2A7 C3A7 111.5(6) . . ?
O2A7 C2A7 C1A7 110.5(6) . . ?
C3A7 C2A7 C1A7 109.7(6) . . ?
O2A7 C2A7 H2A1 108.3 . . ?
C3A7 C2A7 H2A1 108.3 . . ?
C1A7 C2A7 H2A1 108.3 . . ?
C3A7 O3A7 H3A7 109.5 . . ?
O3A7 C3A7 C2A7 110.1(6) . . ?
O3A7 C3A7 C4A7 109.9(6) . . ?
C2A7 C3A7 C4A7 107.9(6) . . ?
O3A7 C3A7 H3A1 109.7 . . ?
C2A7 C3A7 H3A1 109.7 . . ?
C4A7 C3A7 H3A1 109.7 . . ?
C1A1 O4A7 C4A7 117.7(5) . . ?
O4A7 C4A7 C5A7 107.9(6) . . ?
O4A7 C4A7 C3A7 107.3(5) . . ?
C5A7 C4A7 C3A7 111.8(6) . . ?
O4A7 C4A7 H4A7 109.9 . . ?
C5A7 C4A7 H4A7 109.9 . . ?
C3A7 C4A7 H4A7 109.9 . . ?
C1A7 O5A7 C5A7 113.3(5) . . ?
O5A7 C5A7 C6A7 106.3(6) . . ?
O5A7 C5A7 C4A7 110.1(6) . . ?
C6A7 C5A7 C4A7 113.5(6) . . ?
O5A7 C5A7 H5A7 108.9 . . ?
C6A7 C5A7 H5A7 108.9 . . ?
C4A7 C5A7 H5A7 108.9 . . ?
O6A7 C6A7 C5A7 112.0(6) . . ?
O6A7 C6A7 H6A1 109.2 . . ?
C5A7 C6A7 H6A1 109.2 . . ?
O6A7 C6A7 H6A2 109.2 . . ?
C5A7 C6A7 H6A2 109.2 . . ?
H6A1 C6A7 H6A2 107.9 . . ?
O5A1 C1A1 O4A7 111.2(6) . . ?
O5A1 C1A1 C2A1 111.6(6) . . ?
O4A7 C1A1 C2A1 107.6(5) . . ?
O5A1 C1A1 H1A1 108.8 . . ?
O4A7 C1A1 H1A1 108.8 . . ?
C2A1 C1A1 H1A1 108.8 . . ?
C2A1 O2A1 H2A2 109.5 . . ?
O2A1 C2A1 C1A1 111.1(6) . . ?
O2A1 C2A1 C3A1 111.2(6) . . ?
C1A1 C2A1 C3A1 110.3(6) . . ?
O2A1 C2A1 H7 108.0 . . ?
C1A1 C2A1 H7 108.0 . . ?
C3A1 C2A1 H7 108.0 . . ?
C3A1 O3A1 H3A2 109.5 . . ?
O3A1 C3A1 C4A1 109.6(6) . . ?
O3A1 C3A1 C2A1 111.5(6) . . ?
C4A1 C3A1 C2A1 109.0(6) . . ?
O3A1 C3A1 H8 108.9 . . ?
C4A1 C3A1 H8 108.9 . . ?
C2A1 C3A1 H8 108.9 . . ?
C1A2 O4A1 C4A1 117.6(5) . . ?
O4A1 C4A1 C3A1 107.7(5) . . ?
O4A1 C4A1 C5A1 109.6(6) . . ?
C3A1 C4A1 C5A1 109.5(6) . . ?
O4A1 C4A1 H4A1 110.0 . . ?
C3A1 C4A1 H4A1 110.0 . . ?
C5A1 C4A1 H4A1 110.0 . . ?
C1A1 O5A1 C5A1 114.3(5) . . ?
O5A1 C5A1 C6A1 108.0(6) . . ?
O5A1 C5A1 C4A1 108.5(6) . . ?
C6A1 C5A1 C4A1 115.6(7) . . ?
O5A1 C5A1 H5A1 108.2 . . ?
C6A1 C5A1 H5A1 108.2 . . ?
C4A1 C5A1 H5A1 108.2 . . ?
O7A1 C6A1 O6A1 82(2) . . ?
O7A1 C6A1 C5A1 127(3) . . ?
O6A1 C6A1 C5A1 112.7(9) . . ?
O7A1 C6A1 H6A3 110.4 . . ?
O6A1 C6A1 H6A3 110.4 . . ?
C5A1 C6A1 H6A3 110.4 . . ?
O4A1 C1A2 O5A2 110.9(6) . . ?
O4A1 C1A2 C2A2 107.8(6) . . ?
O5A2 C1A2 C2A2 108.7(6) . . ?
O4A1 C1A2 H1A2 109.8 . . ?
O5A2 C1A2 H1A2 109.8 . . ?
C2A2 C1A2 H1A2 109.8 . . ?
C2A2 O2A2 H2A3 109.5 . . ?
O2A2 C2A2 C3A2 113.0(7) . . ?
O2A2 C2A2 C1A2 109.6(6) . . ?
C3A2 C2A2 C1A2 109.7(6) . . ?
O2A2 C2A2 H9 108.1 . . ?
C3A2 C2A2 H9 108.1 . . ?
C1A2 C2A2 H9 108.1 . . ?
C3A2 O3A2 H3A3 109.5 . . ?
O3A2 C3A2 C4A2 109.4(6) . . ?
O3A2 C3A2 C2A2 110.6(6) . . ?
C4A2 C3A2 C2A2 109.6(7) . . ?
O3A2 C3A2 H10 109.1 . . ?
C4A2 C3A2 H10 109.1 . . ?
C2A2 C3A2 H10 109.1 . . ?
C1A3 O4A2 C4A2 119.2(6) . . ?
O4A2 C4A2 C3A2 107.6(6) . . ?
O4A2 C4A2 C5A2 108.2(6) . . ?
C3A2 C4A2 C5A2 110.4(6) . . ?
O4A2 C4A2 H4A2 110.2 . . ?
C3A2 C4A2 H4A2 110.2 . . ?
C5A2 C4A2 H4A2 110.2 . . ?
C1A2 O5A2 C5A2 114.6(6) . . ?
C6A2 C5A2 O5A2 109.3(8) . . ?
C6A2 C5A2 C4A2 115.3(7) . . ?
O5A2 C5A2 C4A2 107.6(7) . . ?
C6A2 C5A2 H5A2 108.1 . . ?
O5A2 C5A2 H5A2 108.1 . . ?
C4A2 C5A2 H5A2 108.1 . . ?
O5A3 C1A3 O4A2 112.1(6) . . ?
O5A3 C1A3 C2A3 111.5(6) . . ?
O4A2 C1A3 C2A3 107.0(6) . . ?
O5A3 C1A3 H1A3 108.7 . . ?
O4A2 C1A3 H1A3 108.7 . . ?
C2A3 C1A3 H1A3 108.7 . . ?
C2A3 O2A3 H2A4 109.5 . . ?
O2A3 C2A3 C3A3 111.3(6) . . ?
O2A3 C2A3 C1A3 110.9(6) . . ?
C3A3 C2A3 C1A3 107.8(6) . . ?
O2A3 C2A3 H11 108.9 . . ?
C3A3 C2A3 H11 108.9 . . ?
C1A3 C2A3 H11 108.9 . . ?
O3A3 C3A3 C4A3 108.6(6) . . ?
O3A3 C3A3 C2A3 109.3(6) . . ?
C4A3 C3A3 C2A3 109.2(6) . . ?
O3A3 C3A3 H3A4 109.9 . . ?
C4A3 C3A3 H3A4 109.9 . . ?
C2A3 C3A3 H3A4 109.9 . . ?
C1A4 O4A3 C4A3 117.4(6) . . ?
O4A3 C4A3 C3A3 106.6(6) . . ?
O4A3 C4A3 C5A3 108.8(6) . . ?
C3A3 C4A3 C5A3 111.7(6) . . ?
O4A3 C4A3 H4A3 109.9 . . ?
C3A3 C4A3 H4A3 109.9 . . ?
C5A3 C4A3 H4A3 109.9 . . ?
C1A3 O5A3 C5A3 113.9(5) . . ?
O5A3 C5A3 C6A3 106.3(6) . . ?
O5A3 C5A3 C4A3 110.1(6) . . ?
C6A3 C5A3 C4A3 113.8(7) . . ?
O5A3 C5A3 H5A3 108.9 . . ?
C6A3 C5A3 H5A3 108.9 . . ?
C4A3 C5A3 H5A3 108.9 . . ?
O6A3 C6A3 C5A3 110.4(6) . . ?
O6A3 C6A3 H6A4 109.6 . . ?
C5A3 C6A3 H6A4 109.6 . . ?
O6A3 C6A3 H6A5 109.6 . . ?
C5A3 C6A3 H6A5 109.6 . . ?
H6A4 C6A3 H6A5 108.1 . . ?
O5A4 C1A4 O4A3 109.7(8) . . ?
O5A4 C1A4 C2A4 111.3(8) . . ?
O4A3 C1A4 C2A4 107.3(6) . . ?
O5A4 C1A4 H1A4 109.5 . . ?
O4A3 C1A4 H1A4 109.5 . . ?
C2A4 C1A4 H1A4 109.5 . . ?
C3A4 O3A4 H3A5 109.5 . . ?
O3A4 C3A4 C4A4 109.4(7) . . ?
O3A4 C3A4 C2A4 111.9(6) . . ?
C4A4 C3A4 C2A4 108.5(7) . . ?
O3A4 C3A4 H3A6 109.0 . . ?
C4A4 C3A4 H3A6 109.0 . . ?
C2A4 C3A4 H3A6 109.0 . . ?
C1A5 O4A4 C4A4 116.6(7) . . ?
O4A4 C4A4 C3A4 108.4(7) . . ?
O4A4 C4A4 C5A4 108.5(8) . . ?
C3A4 C4A4 C5A4 110.8(7) . . ?
O4A4 C4A4 H4A4 109.7 . . ?
C3A4 C4A4 H4A4 109.7 . . ?
C5A4 C4A4 H4A4 109.7 . . ?
C1A4 O5A4 C5A4 114.1(7) . . ?
O5A4 C5A4 C4A4 108.8(9) . . ?
O5A4 C5A4 C6A4 101.8(10) . . ?
C4A4 C5A4 C6A4 113.7(10) . . ?
O5A4 C5A4 H5A4 110.7 . . ?
C4A4 C5A4 H5A4 110.7 . . ?
C6A4 C5A4 H5A4 110.7 . . ?
O7A4 C6A4 O6A4 92(2) . . ?
O7A4 C6A4 C5A4 114(2) . . ?
O6A4 C6A4 C5A4 111.3(14) . . ?
O7A4 C6A4 H6A6 112.6 . . ?
O6A4 C6A4 H6A6 112.6 . . ?
C5A4 C6A4 H6A6 112.6 . . ?
O4A4 C1A5 O5A5 111.9(7) . . ?
O4A4 C1A5 C2A5 107.2(6) . . ?
O5A5 C1A5 C2A5 109.9(8) . . ?
O4A4 C1A5 H1A5 109.3 . . ?
O5A5 C1A5 H1A5 109.3 . . ?
C2A5 C1A5 H1A5 109.3 . . ?
C2A5 O2A5 H2A6 109.5 . . ?
O2A5 C2A5 C1A5 112.0(8) . . ?
O2A5 C2A5 C3A5 110.4(6) . . ?
C1A5 C2A5 C3A5 110.5(7) . . ?
O2A5 C2A5 H15 107.9 . . ?
C1A5 C2A5 H15 107.9 . . ?
C3A5 C2A5 H15 107.9 . . ?
C3A5 O3A5 H12 109.5 . . ?
O3A5 C3A5 C4A5 110.5(7) . . ?
O3A5 C3A5 C2A5 111.1(7) . . ?
C4A5 C3A5 C2A5 108.4(6) . . ?
O3A5 C3A5 H16 108.9 . . ?
C4A5 C3A5 H16 108.9 . . ?
C2A5 C3A5 H16 108.9 . . ?
C1A6 O4A5 C4A5 118.2(6) . . ?
O4A5 C4A5 C3A5 106.0(6) . . ?
O4A5 C4A5 C5A5 109.6(7) . . ?
C3A5 C4A5 C5A5 112.7(8) . . ?
O4A5 C4A5 H4A5 109.5 . . ?
C3A5 C4A5 H4A5 109.5 . . ?
C5A5 C4A5 H4A5 109.5 . . ?
C1A5 O5A5 C5A5 115.2(7) . . ?
O5A5 C5A5 C6A5 105.7(8) . . ?
O5A5 C5A5 C4A5 108.8(8) . . ?
C6A5 C5A5 C4A5 112.4(8) . . ?
O5A5 C5A5 H5A5 110.0 . . ?
C6A5 C5A5 H5A5 110.0 . . ?
C4A5 C5A5 H5A5 110.0 . . ?
O7A5 C6A5 O6A5 106.4(17) . . ?
O7A5 C6A5 C5A5 107.9(16) . . ?
O6A5 C6A5 C5A5 110.1(10) . . ?
O7A5 C6A5 H6A7 110.8 . . ?
O6A5 C6A5 H6A7 110.8 . . ?
C5A5 C6A5 H6A7 110.8 . . ?
O5A6 C1A6 O4A5 112.1(9) . . ?
O5A6 C1A6 C2A6 110.7(8) . . ?
O4A5 C1A6 C2A6 107.0(6) . . ?
O5A6 C1A6 H1A6 109.0 . . ?
O4A5 C1A6 H1A6 109.0 . . ?
C2A6 C1A6 H1A6 109.0 . . ?
C2A6 O2A6 H2A8 109.5 . . ?
O2A6 C2A6 C3A6 112.3(7) . . ?
O2A6 C2A6 C1A6 111.9(7) . . ?
C3A6 C2A6 C1A6 109.9(8) . . ?
O2A6 C2A6 H17 107.5 . . ?
C3A6 C2A6 H17 107.5 . . ?
C1A6 C2A6 H17 107.5 . . ?
C3A6 O3A6 H3A8 109.5 . . ?
O3A6 C3A6 C2A6 110.4(7) . . ?
O3A6 C3A6 C4A6 109.3(6) . . ?
C2A6 C3A6 C4A6 110.7(6) . . ?
O3A6 C3A6 H18 108.8 . . ?
C2A6 C3A6 H18 108.8 . . ?
C4A6 C3A6 H18 108.8 . . ?
C4A6 O4A6 C1A7 119.0(6) . . ?
O4A6 C4A6 C5A6 109.4(7) . . ?
O4A6 C4A6 C3A6 107.8(6) . . ?
C5A6 C4A6 C3A6 111.4(7) . . ?
O4A6 C4A6 H4A6 109.4 . . ?
C5A6 C4A6 H4A6 109.4 . . ?
C3A6 C4A6 H4A6 109.4 . . ?
C1A6 O5A6 C5A6 115.6(6) . . ?
O5A6 C5A6 C6A6 105.7(9) . . ?
O5A6 C5A6 C4A6 109.7(9) . . ?
C6A6 C5A6 C4A6 114.7(10) . . ?
O5A6 C5A6 H5A6 108.9 . . ?
C6A6 C5A6 H5A6 108.9 . . ?
C4A6 C5A6 H5A6 108.9 . . ?
O6A6 C6A6 O7A6 108(2) . . ?
O6A6 C6A6 C5A6 107.6(16) . . ?
O7A6 C6A6 C5A6 119.2(18) . . ?
O6A6 C6A6 H6A8 107.2 . . ?
O7A6 C6A6 H6A8 107.2 . . ?
C5A6 C6A6 H6A8 107.2 . . ?
O7A2 C6A2 O6A2 91.4(17) . . ?
O7A2 C6A2 C5A2 129.1(18) . . ?
O6A2 C6A2 C5A2 111.2(9) . . ?
O7A2 C6A2 H6A9 107.6 . . ?
O6A2 C6A2 H6A9 107.6 . . ?
C5A2 C6A2 H6A9 107.6 . . ?
C6A3 O6A3 H1 109.5 . . ?
C6A7 O6A7 H2 109.5 . . ?
C6A1 O6A1 H3 109.5 . . ?
C6A2 O6A2 H4 109.5 . . ?
C6A4 O6A4 H6AX 109.5 . . ?
C6A6 O6A6 H6AY 109.5 . . ?
C6A5 O6A5 H6 109.5 . . ?
C6A5 O7A5 H7A5 109.5 . . ?
C6A6 O7A6 H7A6 109.5 . . ?
C6A1 O7A1 H7A1 109.5 . . ?
C6A2 O7A2 H7A2 109.5 . . ?
C6A4 O7A4 H7A4 109.5 . . ?
C3A3 O3A3 H3A9 109.5 . . ?
C2A4 O2A4 H2A5 109.5 . . ?
O2A4 C2A4 C1A4 111.7(7) . . ?
O2A4 C2A4 C3A4 111.5(6) . . ?
C1A4 C2A4 C3A4 112.3(7) . . ?
O2A4 C2A4 H13 107.0 . . ?
C1A4 C2A4 H13 107.0 . . ?
C3A4 C2A4 H13 107.0 . . ?
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
C1A7 O5A7 1.424(9) . ?
C1A7 O4A6 1.437(8) . ?
C1A7 C2A7 1.510(10) . ?
C1A7 H1A7 1.0000 . ?
O2A7 C2A7 1.414(9) . ?
O2A7 H2A7 0.8400 . ?
C2A7 C3A7 1.492(11) . ?
C2A7 H2A1 1.0000 . ?
O3A7 C3A7 1.441(8) . ?
O3A7 H3A7 0.8400 . ?
C3A7 C4A7 1.526(10) . ?
C3A7 H3A1 1.0000 . ?
O4A7 C1A1 1.421(9) . ?
O4A7 C4A7 1.445(8) . ?
C4A7 C5A7 1.525(10) . ?
C4A7 H4A7 1.0000 . ?
O5A7 C5A7 1.441(9) . ?
C5A7 C6A7 1.500(11) . ?
C5A7 H5A7 1.0000 . ?
C6A7 O6A7 1.432(11) . ?
C6A7 H6A1 0.9900 . ?
C6A7 H6A2 0.9900 . ?
C1A1 O5A1 1.400(9) . ?
C1A1 C2A1 1.517(10) . ?
C1A1 H1A1 1.0000 . ?
O2A1 C2A1 1.410(9) . ?
O2A1 H2A2 0.8400 . ?
C2A1 C3A1 1.527(10) . ?
C2A1 H7 1.0000 . ?
O3A1 C3A1 1.417(8) . ?
O3A1 H3A2 0.8400 . ?
C3A1 C4A1 1.515(11) . ?
C3A1 H8 1.0000 . ?
O4A1 C1A2 1.388(10) . ?
O4A1 C4A1 1.442(8) . ?
C4A1 C5A1 1.551(10) . ?
C4A1 H4A1 1.0000 . ?
O5A1 C5A1 1.437(9) . ?
C5A1 C6A1 1.476(12) . ?
C5A1 H5A1 1.0000 . ?
C6A1 O7A1 1.378(14) . ?
C6A1 O6A1 1.379(11) . ?
C6A1 H6A3 1.0000 . ?
C1A2 O5A2 1.423(10) . ?
C1A2 C2A2 1.532(10) . ?
C1A2 H1A2 1.0000 . ?
O2A2 C2A2 1.432(10) . ?
O2A2 H2A3 0.8400 . ?
C2A2 C3A2 1.513(11) . ?
C2A2 H9 1.0000 . ?
O3A2 C3A2 1.439(9) . ?
O3A2 H3A3 0.8400 . ?
C3A2 C4A2 1.500(11) . ?
C3A2 H10 1.0000 . ?
O4A2 C1A3 1.412(8) . ?
O4A2 C4A2 1.449(10) . ?
C4A2 C5A2 1.547(10) . ?
C4A2 H4A2 1.0000 . ?
O5A2 C5A2 1.454(11) . ?
C5A2 C6A2 1.449(14) . ?
C5A2 H5A2 1.0000 . ?
C1A3 O5A3 1.407(9) . ?
C1A3 C2A3 1.527(10) . ?
C1A3 H1A3 1.0000 . ?
O2A3 C2A3 1.406(9) . ?
O2A3 H2A4 0.8400 . ?
C2A3 C3A3 1.515(12) . ?
C2A3 H11 1.0000 . ?
C3A3 O3A3 1.449(8) . ?
C3A3 C4A3 1.511(10) . ?
C3A3 H3A4 1.0000 . ?
O4A3 C1A4 1.439(11) . ?
O4A3 C4A3 1.445(10) . ?
C4A3 C5A3 1.536(10) . ?
C4A3 H4A3 1.0000 . ?
O5A3 C5A3 1.440(10) . ?
C5A3 C6A3 1.516(10) . ?
C5A3 H5A3 1.0000 . ?
C6A3 O6A3 1.437(10) . ?
C6A3 H6A4 0.9900 . ?
C6A3 H6A5 0.9900 . ?
C1A4 O5A4 1.420(11) . ?
C1A4 C2A4 1.476(13) . ?
C1A4 H1A4 1.0000 . ?
O3A4 C3A4 1.410(10) . ?
O3A4 H3A5 0.8400 . ?
C3A4 C4A4 1.500(11) . ?
C3A4 C2A4 1.525(12) . ?
C3A4 H3A6 1.0000 . ?
O4A4 C1A5 1.400(10) . ?
O4A4 C4A4 1.457(11) . ?
C4A4 C5A4 1.520(14) . ?
C4A4 H4A4 1.0000 . ?
O5A4 C5A4 1.449(16) . ?
C5A4 C6A4 1.61(2) . ?
C5A4 H5A4 1.0000 . ?
C6A4 O7A4 1.34(5) . ?
C6A4 O6A4 1.400(13) . ?
C6A4 H6A6 1.0000 . ?
C1A5 O5A5 1.413(10) . ?
C1A5 C2A5 1.500(14) . ?
C1A5 H1A5 1.0000 . ?
O2A5 C2A5 1.433(10) . ?
O2A5 H2A6 0.8400 . ?
C2A5 C3A5 1.552(12) . ?
C2A5 H15 1.0000 . ?
O3A5 C3A5 1.398(11) . ?
O3A5 H12 0.8400 . ?
C3A5 C4A5 1.507(11) . ?
C3A5 H16 1.0000 . ?
O4A5 C1A6 1.404(12) . ?
O4A5 C4A5 1.446(11) . ?
C4A5 C5A5 1.543(15) . ?
C4A5 H4A5 1.0000 . ?
O5A5 C5A5 1.448(12) . ?
C5A5 C6A5 1.505(14) . ?
C5A5 H5A5 1.0000 . ?
C6A5 O7A5 1.35(3) . ?
C6A5 O6A5 1.415(12) . ?
C6A5 H6A7 1.0000 . ?
C1A6 O5A6 1.394(12) . ?
C1A6 C2A6 1.539(14) . ?
C1A6 H1A6 1.0000 . ?
O2A6 C2A6 1.401(11) . ?
O2A6 H2A8 0.8400 . ?
C2A6 C3A6 1.504(11) . ?
C2A6 H17 1.0000 . ?
O3A6 C3A6 1.436(10) . ?
O3A6 H3A8 0.8400 . ?
C3A6 C4A6 1.528(11) . ?
C3A6 H18 1.0000 . ?
O4A6 C4A6 1.426(9) . ?
C4A6 C5A6 1.519(13) . ?
C4A6 H4A6 1.0000 . ?
O5A6 C5A6 1.462(12) . ?
C5A6 C6A6 1.466(19) . ?
C5A6 H5A6 1.0000 . ?
C6A6 O6A6 1.399(13) . ?
C6A6 O7A6 1.44(4) . ?
C6A6 H6A8 1.0000 . ?
C6A2 O7A2 1.367(14) . ?
C6A2 O6A2 1.381(10) . ?
C6A2 H6A9 1.0000 . ?
O6A3 H1 0.8400 . ?
O6A7 H2 0.8400 . ?
O6A1 H3 0.8400 . ?
O6A2 H4 0.8400 . ?
O6A4 H6AX 0.8400 . ?
O6A6 H6AY 0.8400 . ?
O6A5 H6 0.8400 . ?
O7A5 H7A5 0.8400 . ?
O7A6 H7A6 0.8400 . ?
O7W O22W 0.93(6) 2 ?
O8W O21W 1.44(6) 2_656 ?
O9W O14W 1.54(4) 1_455 ?
O7A1 H7A1 0.8400 . ?
O7A2 H7A2 0.8400 . ?
O7A4 H7A4 0.8400 . ?
O22W O22W 1.06(11) 2 ?
O3A3 H3A9 0.8400 . ?
O2A4 C2A4 1.411(10) . ?
O2A4 H2A5 0.8400 . ?
C2A4 H13 1.0000 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1A7 H1A7 O2A4 1.00 2.52 3.315(9) 136.2 3 yes
O2A7 H2A7 O3A6 0.84 1.96 2.783(7) 166.6 . yes
O2A7 H2A7 O4A6 0.84 2.40 2.820(7) 111.5 . yes
C2A7 H2A1 O3A3 1.00 2.39 3.376(8) 166.9 3 yes
O3A7 H3A7 O20W 0.84 2.09 2.70(5) 129.9 2_656 yes
C6A7 H6A1 O7A1 0.99 2.34 3.25(3) 152.4 2_655 yes
C6A7 H6A2 O5A1 0.99 2.65 3.432(10) 136.2 . yes
O2A1 H2A2 O3A7 0.84 2.12 2.767(6) 134.1 . yes
O3A1 H3A2 O3A7 0.84 1.96 2.787(7) 170.6 2_656 yes
O2A2 H2A3 O3A1 0.84 2.00 2.827(7) 168.2 . yes
O2A2 H2A3 O4A1 0.84 2.38 2.799(7) 111.8 . yes
C2A2 H9 O16W 1.00 2.59 3.50(5) 151.6 2 yes
O3A2 H3A3 O3A6 0.84 2.02 2.846(8) 168.1 2_656 yes
O2A3 H2A4 O3A2 0.84 2.03 2.858(7) 167.6 . yes
O2A3 H2A4 O4A2 0.84 2.35 2.775(7) 111.9 . yes
C6A3 H6A4 O6A5 0.99 2.63 3.276(15) 123.0 2_655 yes
C6A3 H6A5 O5A4 0.99 2.60 3.453(11) 143.9 . yes
O3A4 H3A5 O8W 0.84 2.00 2.82(4) 165.2 . yes
O3A4 H3A5 O21W 0.84 2.37 2.98(3) 129.8 2_656 yes
O3A4 H3A5 O23W 0.84 2.03 2.862(13) 173.1 . yes
C6A4 H6A6 O7A4 1.00 2.60 3.14(5) 114.0 2_655 yes
O2A5 H2A6 O3A4 0.84 2.07 2.813(9) 146.9 . yes
C2A5 H15 O3A1 1.00 2.36 3.301(9) 156.8 3_545 yes
O3A5 H12 O3W 0.84 2.07 2.852(10) 155.8 3_545 yes
O3A5 H12 O20W 0.84 1.96 2.777(13) 163.1 3_545 yes
C6A5 H6A7 O5A6 1.00 2.61 3.450(16) 142.1 . yes
O2A6 H2A8 O3A5 0.84 2.11 2.857(9) 148.5 . yes
O2A6 H2A8 O3W 0.84 2.66 3.297(11) 134.2 3_545 yes
O3A6 H3A8 O8W 0.84 2.30 2.92(4) 131.7 4_656 yes
O3A6 H3A8 O10W 0.84 2.26 2.955(14) 140.3 3 yes
O3A6 H3A8 O21W 0.84 2.12 2.83(2) 141.3 3 yes
C4A6 H4A6 O10W 1.00 2.62 3.43(3) 137.4 3 yes
C6A6 H6A8 O5A7 1.00 2.62 3.55(2) 154.7 . yes
C6A2 H6A9 O5A3 1.00 2.63 3.401(13) 133.8 . yes
O6A3 H1 O5A1 0.84 2.57 3.328(7) 150.5 4_545 yes
O6A3 H1 O1W 0.84 2.33 2.743(8) 110.8 . yes
O6A7 H2 O6A3 0.84 2.10 2.864(8) 150.9 3 yes
O6A2 H4 O7W 0.84 2.01 2.82(3) 161.2 . yes
O6A2 H4 O22W 0.84 2.59 3.40(7) 162.4 2 yes
O6A4 H6AX O11W 0.84 2.29 2.89(3) 128.6 4_545 yes
O6A6 H6AY O5A6 0.84 2.15 2.57(3) 110.8 . yes
O6A6 H6AY O5W 0.84 2.43 2.87(3) 113.9 . yes
O6A6 H6AY O14W 0.84 2.60 3.33(4) 145.6 . yes
O6A6 H6AY O17W 0.84 1.83 2.33(4) 116.2 . yes
O6A5 H6 O5A5 0.84 2.27 2.697(14) 111.8 . yes
O7A5 H7A5 O13W 0.84 2.45 3.08(4) 131.8 . yes
O7A1 H7A1 O6A3 0.84 2.10 2.93(6) 173.2 4 yes
O7A2 H7A2 O5W 0.84 1.76 2.47(4) 139.7 2_655 yes
O7A2 H7A2 O18W 0.84 2.29 2.93(5) 132.7 2_655 yes
O7A4 H7A4 O6A4 0.84 2.27 3.04(5) 152.9 2_655 yes
O3A3 H3A9 O3A5 0.84 1.93 2.733(7) 158.8 2_656 yes
O2A4 H2A5 O3A4 0.84 2.39 3.141(8) 148.7 2_656 yes
O2A4 H2A5 O10W 0.84 2.23 2.71(3) 116.2 . yes
O2A4 H2A5 O21W 0.84 2.21 2.82(2) 130.1 . yes
C2A4 H13 O10W 1.00 2.56 3.10(2) 113.6 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5A7 C1A7 C2A7 O2A7 -176.2(5) . . . . ?
O4A6 C1A7 C2A7 O2A7 62.3(7) . . . . ?
O5A7 C1A7 C2A7 C3A7 60.5(7) . . . . ?
O4A6 C1A7 C2A7 C3A7 -61.0(8) . . . . ?
O2A7 C2A7 C3A7 O3A7 59.6(7) . . . . ?
C1A7 C2A7 C3A7 O3A7 -177.6(6) . . . . ?
O2A7 C2A7 C3A7 C4A7 179.5(5) . . . . ?
C1A7 C2A7 C3A7 C4A7 -57.8(7) . . . . ?
C1A1 O4A7 C4A7 C5A7 -108.7(6) . . . . ?
C1A1 O4A7 C4A7 C3A7 130.6(6) . . . . ?
O3A7 C3A7 C4A7 O4A7 -66.3(7) . . . . ?
C2A7 C3A7 C4A7 O4A7 173.6(5) . . . . ?
O3A7 C3A7 C4A7 C5A7 175.5(6) . . . . ?
C2A7 C3A7 C4A7 C5A7 55.5(7) . . . . ?
O4A6 C1A7 O5A7 C5A7 60.7(7) . . . . ?
C2A7 C1A7 O5A7 C5A7 -59.3(7) . . . . ?
C1A7 O5A7 C5A7 C6A7 178.6(6) . . . . ?
C1A7 O5A7 C5A7 C4A7 55.3(7) . . . . ?
O4A7 C4A7 C5A7 O5A7 -171.3(5) . . . . ?
C3A7 C4A7 C5A7 O5A7 -53.5(7) . . . . ?
O4A7 C4A7 C5A7 C6A7 69.7(7) . . . . ?
C3A7 C4A7 C5A7 C6A7 -172.6(6) . . . . ?
O5A7 C5A7 C6A7 O6A7 -67.3(8) . . . . ?
C4A7 C5A7 C6A7 O6A7 53.9(8) . . . . ?
C4A7 O4A7 C1A1 O5A1 116.1(6) . . . . ?
C4A7 O4A7 C1A1 C2A1 -121.5(6) . . . . ?
O5A1 C1A1 C2A1 O2A1 178.7(5) . . . . ?
O4A7 C1A1 C2A1 O2A1 56.5(7) . . . . ?
O5A1 C1A1 C2A1 C3A1 54.9(8) . . . . ?
O4A7 C1A1 C2A1 C3A1 -67.3(7) . . . . ?
O2A1 C2A1 C3A1 O3A1 60.6(7) . . . . ?
C1A1 C2A1 C3A1 O3A1 -175.6(6) . . . . ?
O2A1 C2A1 C3A1 C4A1 -178.3(5) . . . . ?
C1A1 C2A1 C3A1 C4A1 -54.5(8) . . . . ?
C1A2 O4A1 C4A1 C3A1 129.1(6) . . . . ?
C1A2 O4A1 C4A1 C5A1 -111.8(7) . . . . ?
O3A1 C3A1 C4A1 O4A1 -61.9(7) . . . . ?
C2A1 C3A1 C4A1 O4A1 175.8(5) . . . . ?
O3A1 C3A1 C4A1 C5A1 178.9(5) . . . . ?
C2A1 C3A1 C4A1 C5A1 56.7(7) . . . . ?
O4A7 C1A1 O5A1 C5A1 60.9(8) . . . . ?
C2A1 C1A1 O5A1 C5A1 -59.2(8) . . . . ?
C1A1 O5A1 C5A1 C6A1 -173.9(7) . . . . ?
C1A1 O5A1 C5A1 C4A1 60.1(8) . . . . ?
O4A1 C4A1 C5A1 O5A1 -176.1(6) . . . . ?
C3A1 C4A1 C5A1 O5A1 -58.2(8) . . . . ?
O4A1 C4A1 C5A1 C6A1 62.4(9) . . . . ?
C3A1 C4A1 C5A1 C6A1 -179.6(7) . . . . ?
O5A1 C5A1 C6A1 O7A1 38(3) . . . . ?
C4A1 C5A1 C6A1 O7A1 159(3) . . . . ?
O5A1 C5A1 C6A1 O6A1 -60.0(10) . . . . ?
C4A1 C5A1 C6A1 O6A1 61.7(10) . . . . ?
C4A1 O4A1 C1A2 O5A2 113.4(6) . . . . ?
C4A1 O4A1 C1A2 C2A2 -127.7(6) . . . . ?
O4A1 C1A2 C2A2 O2A2 62.0(8) . . . . ?
O5A2 C1A2 C2A2 O2A2 -177.7(6) . . . . ?
O4A1 C1A2 C2A2 C3A2 -62.6(8) . . . . ?
O5A2 C1A2 C2A2 C3A2 57.7(8) . . . . ?
O2A2 C2A2 C3A2 O3A2 59.5(9) . . . . ?
C1A2 C2A2 C3A2 O3A2 -177.8(7) . . . . ?
O2A2 C2A2 C3A2 C4A2 -179.9(6) . . . . ?
C1A2 C2A2 C3A2 C4A2 -57.2(9) . . . . ?
C1A3 O4A2 C4A2 C3A2 127.0(6) . . . . ?
C1A3 O4A2 C4A2 C5A2 -113.8(7) . . . . ?
O3A2 C3A2 C4A2 O4A2 -63.6(8) . . . . ?
C2A2 C3A2 C4A2 O4A2 175.1(6) . . . . ?
O3A2 C3A2 C4A2 C5A2 178.6(7) . . . . ?
C2A2 C3A2 C4A2 C5A2 57.2(9) . . . . ?
O4A1 C1A2 O5A2 C5A2 57.0(8) . . . . ?
C2A2 C1A2 O5A2 C5A2 -61.4(8) . . . . ?
C1A2 O5A2 C5A2 C6A2 -173.6(7) . . . . ?
C1A2 O5A2 C5A2 C4A2 60.4(8) . . . . ?
O4A2 C4A2 C5A2 C6A2 63.6(10) . . . . ?
C3A2 C4A2 C5A2 C6A2 -178.9(8) . . . . ?
O4A2 C4A2 C5A2 O5A2 -174.1(6) . . . . ?
C3A2 C4A2 C5A2 O5A2 -56.6(9) . . . . ?
C4A2 O4A2 C1A3 O5A3 107.2(7) . . . . ?
C4A2 O4A2 C1A3 C2A3 -130.2(6) . . . . ?
O5A3 C1A3 C2A3 O2A3 -177.9(6) . . . . ?
O4A2 C1A3 C2A3 O2A3 59.2(8) . . . . ?
O5A3 C1A3 C2A3 C3A3 60.0(7) . . . . ?
O4A2 C1A3 C2A3 C3A3 -62.9(7) . . . . ?
O2A3 C2A3 C3A3 O3A3 62.2(7) . . . . ?
C1A3 C2A3 C3A3 O3A3 -175.9(5) . . . . ?
O2A3 C2A3 C3A3 C4A3 -179.2(6) . . . . ?
C1A3 C2A3 C3A3 C4A3 -57.3(7) . . . . ?
C1A4 O4A3 C4A3 C3A3 130.8(6) . . . . ?
C1A4 O4A3 C4A3 C5A3 -108.7(7) . . . . ?
O3A3 C3A3 C4A3 O4A3 -66.8(7) . . . . ?
C2A3 C3A3 C4A3 O4A3 174.1(5) . . . . ?
O3A3 C3A3 C4A3 C5A3 174.5(6) . . . . ?
C2A3 C3A3 C4A3 C5A3 55.4(7) . . . . ?
O4A2 C1A3 O5A3 C5A3 59.8(8) . . . . ?
C2A3 C1A3 O5A3 C5A3 -60.2(7) . . . . ?
C1A3 O5A3 C5A3 C6A3 178.7(6) . . . . ?
C1A3 O5A3 C5A3 C4A3 55.1(7) . . . . ?
O4A3 C4A3 C5A3 O5A3 -169.9(5) . . . . ?
C3A3 C4A3 C5A3 O5A3 -52.5(8) . . . . ?
O4A3 C4A3 C5A3 C6A3 70.9(7) . . . . ?
C3A3 C4A3 C5A3 C6A3 -171.7(6) . . . . ?
O5A3 C5A3 C6A3 O6A3 -59.8(8) . . . . ?
C4A3 C5A3 C6A3 O6A3 61.6(8) . . . . ?
C4A3 O4A3 C1A4 O5A4 114.4(7) . . . . ?
C4A3 O4A3 C1A4 C2A4 -124.5(7) . . . . ?
C1A5 O4A4 C4A4 C3A4 127.0(7) . . . . ?
C1A5 O4A4 C4A4 C5A4 -112.6(9) . . . . ?
O3A4 C3A4 C4A4 O4A4 -62.9(9) . . . . ?
C2A4 C3A4 C4A4 O4A4 174.7(6) . . . . ?
O3A4 C3A4 C4A4 C5A4 178.1(9) . . . . ?
C2A4 C3A4 C4A4 C5A4 55.7(11) . . . . ?
O4A3 C1A4 O5A4 C5A4 61.6(10) . . . . ?
C2A4 C1A4 O5A4 C5A4 -57.1(11) . . . . ?
C1A4 O5A4 C5A4 C4A4 58.5(12) . . . . ?
C1A4 O5A4 C5A4 C6A4 178.9(9) . . . . ?
O4A4 C4A4 C5A4 O5A4 -176.9(8) . . . . ?
C3A4 C4A4 C5A4 O5A4 -57.9(12) . . . . ?
O4A4 C4A4 C5A4 C6A4 70.5(13) . . . . ?
C3A4 C4A4 C5A4 C6A4 -170.5(10) . . . . ?
O5A4 C5A4 C6A4 O7A4 36(3) . . . . ?
C4A4 C5A4 C6A4 O7A4 153(2) . . . . ?
O5A4 C5A4 C6A4 O6A4 -66.5(16) . . . . ?
C4A4 C5A4 C6A4 O6A4 50.3(19) . . . . ?
C4A4 O4A4 C1A5 O5A5 111.7(8) . . . . ?
C4A4 O4A4 C1A5 C2A5 -127.7(7) . . . . ?
O4A4 C1A5 C2A5 O2A5 60.1(8) . . . . ?
O5A5 C1A5 C2A5 O2A5 -178.1(6) . . . . ?
O4A4 C1A5 C2A5 C3A5 -63.4(8) . . . . ?
O5A5 C1A5 C2A5 C3A5 58.4(8) . . . . ?
O2A5 C2A5 C3A5 O3A5 59.1(9) . . . . ?
C1A5 C2A5 C3A5 O3A5 -176.5(6) . . . . ?
O2A5 C2A5 C3A5 C4A5 -179.3(7) . . . . ?
C1A5 C2A5 C3A5 C4A5 -54.9(9) . . . . ?
C1A6 O4A5 C4A5 C3A5 128.2(8) . . . . ?
C1A6 O4A5 C4A5 C5A5 -109.9(9) . . . . ?
O3A5 C3A5 C4A5 O4A5 -65.4(8) . . . . ?
C2A5 C3A5 C4A5 O4A5 172.7(7) . . . . ?
O3A5 C3A5 C4A5 C5A5 174.8(7) . . . . ?
C2A5 C3A5 C4A5 C5A5 52.8(9) . . . . ?
O4A4 C1A5 O5A5 C5A5 57.7(10) . . . . ?
C2A5 C1A5 O5A5 C5A5 -61.3(9) . . . . ?
C1A5 O5A5 C5A5 C6A5 178.2(8) . . . . ?
C1A5 O5A5 C5A5 C4A5 57.3(9) . . . . ?
O4A5 C4A5 C5A5 O5A5 -170.7(6) . . . . ?
C3A5 C4A5 C5A5 O5A5 -53.0(9) . . . . ?
O4A5 C4A5 C5A5 C6A5 72.6(10) . . . . ?
C3A5 C4A5 C5A5 C6A5 -169.7(8) . . . . ?
O5A5 C5A5 C6A5 O7A5 60.5(18) . . . . ?
C4A5 C5A5 C6A5 O7A5 179.0(16) . . . . ?
O5A5 C5A5 C6A5 O6A5 -55.2(12) . . . . ?
C4A5 C5A5 C6A5 O6A5 63.3(13) . . . . ?
C4A5 O4A5 C1A6 O5A6 110.2(8) . . . . ?
C4A5 O4A5 C1A6 C2A6 -128.3(8) . . . . ?
O5A6 C1A6 C2A6 O2A6 -178.5(7) . . . . ?
O4A5 C1A6 C2A6 O2A6 59.1(9) . . . . ?
O5A6 C1A6 C2A6 C3A6 56.1(9) . . . . ?
O4A5 C1A6 C2A6 C3A6 -66.3(9) . . . . ?
O2A6 C2A6 C3A6 O3A6 59.7(9) . . . . ?
C1A6 C2A6 C3A6 O3A6 -175.1(6) . . . . ?
O2A6 C2A6 C3A6 C4A6 -179.2(7) . . . . ?
C1A6 C2A6 C3A6 C4A6 -53.9(9) . . . . ?
O5A7 C1A7 O4A6 C4A6 110.8(7) . . . . ?
C2A7 C1A7 O4A6 C4A6 -127.5(7) . . . . ?
C1A7 O4A6 C4A6 C5A6 -116.2(7) . . . . ?
C1A7 O4A6 C4A6 C3A6 122.6(7) . . . . ?
O3A6 C3A6 C4A6 O4A6 -64.6(8) . . . . ?
C2A6 C3A6 C4A6 O4A6 173.6(7) . . . . ?
O3A6 C3A6 C4A6 C5A6 175.3(7) . . . . ?
C2A6 C3A6 C4A6 C5A6 53.5(10) . . . . ?
O4A5 C1A6 O5A6 C5A6 60.7(11) . . . . ?
C2A6 C1A6 O5A6 C5A6 -58.7(11) . . . . ?
C1A6 O5A6 C5A6 C6A6 -179.0(11) . . . . ?
C1A6 O5A6 C5A6 C4A6 56.8(11) . . . . ?
O4A6 C4A6 C5A6 O5A6 -171.2(6) . . . . ?
C3A6 C4A6 C5A6 O5A6 -52.1(10) . . . . ?
O4A6 C4A6 C5A6 C6A6 70.1(12) . . . . ?
C3A6 C4A6 C5A6 C6A6 -170.8(10) . . . . ?
O5A6 C5A6 C6A6 O6A6 -51.1(19) . . . . ?
C4A6 C5A6 C6A6 O6A6 69.9(19) . . . . ?
O5A6 C5A6 C6A6 O7A6 72(2) . . . . ?
C4A6 C5A6 C6A6 O7A6 -166.8(18) . . . . ?
O5A2 C5A2 C6A2 O7A2 45(2) . . . . ?
C4A2 C5A2 C6A2 O7A2 166(2) . . . . ?
O5A2 C5A2 C6A2 O6A2 -65.5(10) . . . . ?
C4A2 C5A2 C6A2 O6A2 55.8(12) . . . . ?
O5A4 C1A4 C2A4 O2A4 -180.0(7) . . . . ?
O4A3 C1A4 C2A4 O2A4 59.9(9) . . . . ?
O5A4 C1A4 C2A4 C3A4 53.9(10) . . . . ?
O4A3 C1A4 C2A4 C3A4 -66.2(9) . . . . ?
O3A4 C3A4 C2A4 O2A4 59.2(9) . . . . ?
C4A4 C3A4 C2A4 O2A4 180.0(7) . . . . ?
O3A4 C3A4 C2A4 C1A4 -174.5(7) . . . . ?
C4A4 C3A4 C2A4 C1A4 -53.8(9) . . . . ?
