# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BCDVAL2
_database_code_depnum_ccdc_archive 'CCDC 2095972'
loop_
_audit_author_name
_audit_author_address
'Mino R. Caira'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_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_name_common            'Beta-cyclodextrin valproic acid 19.0 hydrate'
_chemical_melting_point          'decomp. at 540 K'
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

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'

_cell_length_a                   19.133(5)
_cell_length_b                   24.566(7)
_cell_length_c                   15.782(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.873(6)
_cell_angle_gamma                90
_cell_volume                     7019(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6891
_cell_measurement_theta_min      2.2495
_cell_measurement_theta_max      21.645

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             3108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.123
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   '(SADABS-2012/1, Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II Duo diffractometer'
_diffrn_measurement_method       'phi- and omega-scans of 0.50 deg.'
_diffrn_detector_area_resol_mean n/a
_diffrn_reflns_number            29021
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         27.214
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15385
_reflns_number_gt                10673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker 2013, APEX2, v2013.10-0.'
_computing_cell_refinement       'Program SAINT, v8.34A, Bruker AXS'
_computing_data_reduction        'Program SAINT, v8.34A, Bruker AXS'
_computing_structure_solution    'SHELXS (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'POV-Ray in interface X-Seed (LJ Barbour, 1999)'
_computing_publication_material  'PLATON (Spek, 1990)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         15385
_refine_ls_number_parameters     802
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0997
_refine_ls_wR_factor_ref         0.3047
_refine_ls_wR_factor_gt          0.2742
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         1.274
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.108



_chemical_compound_source        'Co-precipitation and slow evaporation'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dimebval
_database_code_depnum_ccdc_archive 'CCDC 2095996'
loop_
_audit_author_name
_audit_author_address
'Mino R. Caira'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'heptakis(2,6-di-O-methyl)-beta-cyclodextrin 2-propylpentanoic acidhydrate (2:2:3.9)'
_chemical_name_common            'DIMEB valproic acid clathrate hydrate'
_chemical_melting_point          'decomp. 567.55 K'
_chemical_formula_moiety         
;
(C56 H98 O35), (C57 H100 O35), 2(C8 H16 O2), 3.9(H2 O)'
;
_chemical_formula_sum            'C129 H237.80 O77.88'
_chemical_formula_weight         3035.06

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.396(2)
_cell_length_b                   15.111(3)
_cell_length_c                   25.494(5)
_cell_angle_alpha                83.247(4)
_cell_angle_beta                 81.556(4)
_cell_angle_gamma                89.475(4)
_cell_volume                     3934.0(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.2485
_cell_measurement_theta_max      21.615

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             1635
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.106
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   '(SADABS-2012/1, Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II Duo diffractometer'
_diffrn_measurement_method       'phi- and omega-scans of 0.50 deg.'
_diffrn_detector_area_resol_mean n/a
_diffrn_reflns_number            44688
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.357
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_full        25.041
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             26358
_reflns_number_gt                16661
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_max     0.900
_reflns_Friedel_fraction_full    0.900

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker 2013, APEX2, v2013.10-0.'
_computing_cell_refinement       'Program SAINT, v8.34A, Bruker AXS'
_computing_data_reduction        'Program SAINT, v8.34A, Bruker AXS'
_computing_structure_solution    'Program SHELXD (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'POV-Ray in interface X-Seed (LJ Barbour, 1999)'
_computing_publication_material  'PLATON (Spek, 1990)'
_refine_special_details          
;
Host molecule A is heptakis(2,6-di-O-methyl)-beta cyclodextrin, 
but in host molecule B, one of the 7 secondary oxygen atoms of type O3
is also methylated. This explains the two distinct host formulae in the 
moiety formula above
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5967 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         26358
_refine_ls_number_parameters     1664
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.1055
_refine_ls_wR_factor_ref         0.3294
_refine_ls_wR_factor_gt          0.2904
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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
O5A2 O 0.5334(6) 0.2306(4) 0.7469(3) 0.0492(15) Uani 1 1 d . . . . .
O2A2 O 0.3120(6) 0.2724(4) 0.6492(3) 0.0529(15) Uani 1 1 d . . . . .
O3A2 O 0.1511(5) 0.3129(5) 0.7474(3) 0.0585(16) Uani 1 1 d . . . . .
H3A2 H 0.124720 0.297911 0.779907 0.070 Uiso 1 1 calc DR U . . .
O4A6 O 0.8446(6) 0.8107(4) 0.5880(3) 0.0601(18) Uani 1 1 d . . . . .
O4A7 O 0.7911(6) 0.5362(4) 0.5646(3) 0.0605(18) Uani 1 1 d . . . . .
O5B7 O 0.5848(7) -0.0009(4) 0.4104(3) 0.0620(18) Uani 1 1 d . . . . .
O4A2 O 0.2894(6) 0.3609(4) 0.8254(2) 0.0493(15) Uani 1 1 d . . . . .
O4A1 O 0.5420(6) 0.3347(3) 0.6713(3) 0.0520(16) Uani 1 1 d . . . . .
O4B5 O 0.3214(6) -0.2444(5) 0.2723(3) 0.0614(18) Uani 1 1 d . . . . .
O4A5 O 0.6259(6) 0.9586(4) 0.7135(3) 0.0617(19) Uani 1 1 d . . . . .
O4B6 O 0.4262(6) -0.0990(4) 0.3979(3) 0.0553(16) Uani 1 1 d . . . . .
O4A3 O 0.2266(7) 0.5886(5) 0.9183(3) 0.0644(18) Uani 1 1 d . . . . .
O6A1 O 0.8453(6) 0.2415(4) 0.6756(3) 0.0646(19) Uani 1 1 d . . . . .
O6A2 O 0.4882(7) 0.1884(5) 0.8618(3) 0.0682(19) Uani 1 1 d . . . . .
O4B7 O 0.3407(7) 0.1785(4) 0.4159(3) 0.066(2) Uani 1 1 d . . . . .
O3A1 O 0.4923(7) 0.3453(4) 0.5616(3) 0.0611(17) Uani 1 1 d . . . . .
H3A1 H 0.443628 0.319890 0.588187 0.073 Uiso 1 1 calc R U . . .
O4B1 O 0.1822(7) 0.3855(4) 0.3029(4) 0.070(2) Uani 1 1 d . . . . .
O5A1 O 0.8610(6) 0.3942(4) 0.5931(4) 0.071(2) Uani 1 1 d . . . . .
O3A5 O 0.3736(7) 1.0341(5) 0.7220(3) 0.069(2) Uani 1 1 d . . . . .
H3A5 H 0.397702 1.013679 0.692921 0.083 Uiso 1 1 calc R U . . .
O4A4 O 0.3746(7) 0.8564(5) 0.8633(3) 0.0647(18) Uani 1 1 d . . . . .
O5A7 O 1.0202(7) 0.7164(4) 0.5769(4) 0.073(2) Uani 1 1 d . . . . .
O2A1 O 0.6596(8) 0.4770(6) 0.4909(3) 0.073(2) Uani 1 1 d . . . . .
O2A5 O 0.2124(7) 0.9826(5) 0.8234(4) 0.076(2) Uani 1 1 d . . . . .
O5A3 O 0.3228(6) 0.3559(5) 0.9143(3) 0.0605(17) Uani 1 1 d . . . . .
O5A6 O 0.8444(6) 0.9835(5) 0.6794(4) 0.074(2) Uani 1 1 d . . . . .
O5B2 O 0.2472(8) 0.4903(5) 0.2300(4) 0.074(2) Uani 1 1 d . . . . .
O5A4 O 0.3427(8) 0.6682(5) 0.9691(3) 0.072(2) Uani 1 1 d . . . . .
C4A2 C 0.3407(8) 0.2952(5) 0.7920(4) 0.044(2) Uani 1 1 d . . . . .
H4A2 H 0.307032 0.235019 0.808577 0.053 Uiso 1 1 calc R U . . .
C3A2 C 0.2901(7) 0.3182(6) 0.7387(4) 0.045(2) Uani 1 1 d . . . . .
H3A3 H 0.318806 0.379827 0.722965 0.054 Uiso 1 1 calc R U . . .
O4B4 O 0.2128(7) -0.1334(6) 0.1143(3) 0.075(2) Uani 1 1 d . . . . .
O5B3 O 0.2315(8) 0.3628(7) 0.0600(4) 0.086(2) Uani 1 1 d . . . . .
C2A2 C 0.3473(8) 0.2509(6) 0.7013(3) 0.0426(19) Uani 1 1 d . . . . .
H2A2 H 0.312871 0.190146 0.716262 0.051 Uiso 1 1 calc R U . . .
O4B3 O 0.1376(8) 0.1335(6) 0.0477(3) 0.079(2) Uani 1 1 d . . . . .
O5B6 O 0.5039(7) -0.2803(5) 0.3139(3) 0.075(2) Uani 1 1 d . . . . .
O5A5 O 0.5387(7) 0.9620(5) 0.8589(4) 0.074(2) Uani 1 1 d . . . . .
O2A7 O 0.8366(9) 0.8345(5) 0.4783(4) 0.084(2) Uani 1 1 d . . . . .
O6B7 O 0.6840(9) 0.1760(5) 0.3959(4) 0.084(2) Uani 1 1 d . . . . .
O4B2 O 0.0916(8) 0.3650(5) 0.1405(3) 0.072(2) Uani 1 1 d . . . . .
O3B1 O 0.0384(8) 0.3714(5) 0.4072(4) 0.080(2) Uani 1 1 d . . . . .
H3B1 H 0.019274 0.399831 0.379106 0.096 Uiso 1 1 calc DR U . . .
O5B1 O 0.4293(8) 0.3202(5) 0.3904(4) 0.082(2) Uani 1 1 d . . . . .
O2B1 O 0.1462(9) 0.2363(6) 0.4836(3) 0.079(2) Uani 1 1 d D . . . .
O6A7 O 1.1161(8) 0.5376(5) 0.5881(5) 0.099(3) Uani 1 1 d . . . . .
O3A6 O 0.6818(8) 0.9443(5) 0.5448(3) 0.076(2) Uani 1 1 d . . . . .
H3A6 H 0.707587 0.898481 0.530788 0.091 Uiso 1 1 calc R U . . .
C4A7 C 0.8877(10) 0.6055(6) 0.5471(5) 0.062(3) Uani 1 1 d . . . . .
H4A7 H 0.962067 0.581523 0.523523 0.075 Uiso 1 1 calc R U . . .
O3B2 O -0.1231(8) 0.4213(6) 0.2083(4) 0.078(2) Uani 1 1 d . . . . .
O3A3 O -0.0095(7) 0.5010(7) 0.9137(4) 0.086(3) Uani 1 1 d . . . . .
H3A4 H -0.005482 0.556414 0.914237 0.103 Uiso 1 1 calc R U . . .
C6A1 C 0.8211(9) 0.3303(7) 0.6853(5) 0.066(3) Uani 1 1 d . . . . .
H6A1 H 0.903630 0.359128 0.689345 0.080 Uiso 1 1 calc R U . . .
H6A2 H 0.760742 0.331119 0.719051 0.080 Uiso 1 1 calc R U . . .
C5A2 C 0.4901(9) 0.2942(6) 0.7833(4) 0.052(2) Uani 1 1 d . . . . .
H5A2 H 0.523220 0.354706 0.767050 0.063 Uiso 1 1 calc R U . . .
C1A6 C 0.7147(10) 1.0147(6) 0.6778(5) 0.061(3) Uani 1 1 d . . . . .
H1A6 H 0.708902 1.075566 0.689689 0.074 Uiso 1 1 calc R U . . .
C1A2 C 0.4930(9) 0.2503(5) 0.6970(4) 0.047(2) Uani 1 1 d . . . . .
H1A2 H 0.527251 0.203406 0.674074 0.057 Uiso 1 1 calc R U . . .
O6B2 O 0.3271(8) 0.5349(6) 0.1185(4) 0.087(2) Uani 1 1 d . . . . .
O2B7 O 0.3230(8) -0.1164(5) 0.5062(3) 0.072(2) Uani 1 1 d . . . . .
C4A5 C 0.5670(9) 0.9899(6) 0.7621(5) 0.059(3) Uani 1 1 d . . . . .
H4A5 H 0.587352 1.054721 0.760852 0.071 Uiso 1 1 calc R U . . .
O2A3 O 0.0335(7) 0.3468(7) 0.8505(4) 0.095(3) Uani 1 1 d D . . . .
O2A4 O 0.0054(8) 0.6798(7) 0.9490(4) 0.088(2) Uani 1 1 d . . . . .
C5A1 C 0.7624(10) 0.3828(6) 0.6399(5) 0.066(3) Uani 1 1 d . . . . .
H5A1 H 0.737033 0.442968 0.650482 0.079 Uiso 1 1 calc R U . . .
C7A2 C 0.2095(11) 0.2199(8) 0.6360(5) 0.066(3) Uani 1 1 d . . . . .
H7A1 H 0.222268 0.216657 0.597418 0.099 Uiso 1 1 calc R U . . .
H7A2 H 0.125546 0.247509 0.646632 0.099 Uiso 1 1 calc R U . . .
H7A3 H 0.210894 0.159684 0.654958 0.099 Uiso 1 1 calc R U . . .
C1A1 C 0.8204(11) 0.4498(6) 0.5492(5) 0.067(3) Uani 1 1 d . . . . .
H1A1 H 0.893168 0.455078 0.518631 0.080 Uiso 1 1 calc R U . . .
O3B5 O 0.0825(7) -0.3104(5) 0.2538(4) 0.083(2) Uani 1 1 d . . . . .
H3B5 H 0.093306 -0.299272 0.284362 0.100 Uiso 1 1 calc R U . . .
C2A6 C 0.6798(10) 1.0215(6) 0.6226(5) 0.066(3) Uani 1 1 d . . . . .
H2A6 H 0.736214 1.067633 0.598871 0.079 Uiso 1 1 calc R U . . .
O2A6 O 0.5473(8) 1.0493(5) 0.6267(4) 0.080(2) Uani 1 1 d . . . . .
O3A4 O 0.1035(8) 0.8592(6) 0.9085(4) 0.089(3) Uani 1 1 d . . . . .
H1 H 0.105008 0.882205 0.876813 0.107 Uiso 1 1 calc R U . . .
C3A6 C 0.6982(11) 0.9330(7) 0.6006(5) 0.063(3) Uani 1 1 d . . . . .
H3A7 H 0.633156 0.888659 0.621039 0.075 Uiso 1 1 calc R U . . .
C5A7 C 0.9370(10) 0.6364(6) 0.5951(5) 0.068(3) Uani 1 1 d . . . . .
H5A7 H 0.861020 0.652619 0.621018 0.082 Uiso 1 1 calc R U . . .
C6A2 C 0.5486(10) 0.2686(7) 0.8329(4) 0.059(2) Uani 1 1 d . . . . .
H6A3 H 0.643110 0.258891 0.823429 0.071 Uiso 1 1 calc R U . . .
H6A4 H 0.536919 0.317487 0.855779 0.071 Uiso 1 1 calc R U . . .
O3B4 O -0.0037(9) -0.1276(7) 0.0561(4) 0.098(3) Uani 1 1 d . . . . .
H3B4 H -0.004027 -0.162338 0.084349 0.117 Uiso 1 1 calc R U . . .
O3B6 O 0.2281(9) -0.2291(6) 0.4388(3) 0.084(2) Uani 1 1 d . . . . .
H3B6 H 0.252085 -0.187805 0.454640 0.101 Uiso 1 1 calc R U . . .
C1A3 C 0.2412(9) 0.3325(7) 0.8783(4) 0.056(2) Uani 1 1 d . . . . .
H1A3 H 0.233906 0.266050 0.882305 0.067 Uiso 1 1 calc R U . . .
O2B2 O -0.0642(8) 0.4461(5) 0.3142(3) 0.082(2) Uani 1 1 d D . . . .
C3B2 C 0.0044(10) 0.4089(8) 0.2232(5) 0.066(3) Uani 1 1 d . . . . .
H3B3 H 0.013969 0.345786 0.238793 0.079 Uiso 1 1 calc R U . . .
C4A1 C 0.6453(9) 0.3392(5) 0.6258(4) 0.057(3) Uani 1 1 d . . . . .
H4A1 H 0.667795 0.277655 0.616894 0.068 Uiso 1 1 calc R U . . .
C4B6 C 0.4328(9) -0.1900(6) 0.3839(4) 0.055(2) Uani 1 1 d . . . . .
H4B6 H 0.473648 -0.228655 0.411425 0.066 Uiso 1 1 calc R U . . .
C1A5 C 0.4016(11) 0.9472(7) 0.8637(6) 0.073(3) Uani 1 1 d . . . . .
H1A5 H 0.358230 0.966792 0.897996 0.087 Uiso 1 1 calc R U . . .
C3A5 C 0.4193(10) 0.9775(6) 0.7646(5) 0.064(3) Uani 1 1 d . . . . .
H3A8 H 0.399776 0.913869 0.761222 0.077 Uiso 1 1 calc R U . . .
O6A3 O 0.5645(7) 0.4277(9) 0.9269(5) 0.109(4) Uani 1 1 d . . . . .
C3A1 C 0.5927(11) 0.3924(6) 0.5791(4) 0.063(3) Uani 1 1 d . . . . .
H3A9 H 0.557081 0.449871 0.590543 0.075 Uiso 1 1 calc R U . . .
C3B7 C 0.3357(11) 0.0367(7) 0.4671(4) 0.060(3) Uani 1 1 d . . . . .
H3B7 H 0.271836 0.019586 0.444229 0.073 Uiso 1 1 calc R U . . .
O2B6 O 0.1648(9) -0.3333(6) 0.3554(4) 0.098(3) Uani 1 1 d . . . . .
C2B7 C 0.4141(11) -0.0454(7) 0.4834(4) 0.062(3) Uani 1 1 d . . . . .
H2B7 H 0.467785 -0.031424 0.510882 0.075 Uiso 1 1 calc R U . . .
O6A5 O 0.8071(10) 0.9065(9) 0.8536(5) 0.109(3) Uani 1 1 d . . . . .
C5A3 C 0.3464(9) 0.4488(8) 0.9099(4) 0.062(3) Uani 1 1 d . . . . .
H5A3 H 0.383255 0.471681 0.872386 0.074 Uiso 1 1 calc R U . . .
C2A1 C 0.7004(11) 0.4127(7) 0.5311(5) 0.069(3) Uani 1 1 d . . . . .
H2A1 H 0.724175 0.356297 0.515155 0.083 Uiso 1 1 calc R U . . .
C1B6 C 0.3756(11) -0.3035(8) 0.3083(5) 0.069(3) Uani 1 1 d . . . . .
H1B6 H 0.377066 -0.363849 0.295785 0.082 Uiso 1 1 calc R U . . .
C6A7 C 1.0183(12) 0.5702(7) 0.6234(6) 0.078(3) Uani 1 1 d . . . . .
H6A5 H 1.057397 0.598831 0.650390 0.094 Uiso 1 1 calc R U . . .
H6A6 H 0.962536 0.520182 0.642319 0.094 Uiso 1 1 calc R U . . .
C5B1 C 0.3774(11) 0.3324(7) 0.3399(6) 0.072(3) Uani 1 1 d . . . . .
H5B1 H 0.363823 0.272452 0.328532 0.087 Uiso 1 1 calc R U . . .
C2A5 C 0.3482(9) 1.0023(7) 0.8165(5) 0.065(3) Uani 1 1 d . . . . .
H2A5 H 0.361325 1.067215 0.818367 0.078 Uiso 1 1 calc R U . . .
O3B7 O 0.2660(10) 0.0687(6) 0.5140(4) 0.095(3) Uani 1 1 d . . . . .
H3B2 H 0.236565 0.119572 0.505767 0.114 Uiso 1 1 calc DR U . . .
C4B7 C 0.4239(10) 0.1076(7) 0.4360(5) 0.061(3) Uani 1 1 d . . . . .
H4B7 H 0.477566 0.131904 0.460604 0.074 Uiso 1 1 calc R U . . .
C3A3 C 0.1135(9) 0.4697(8) 0.8927(5) 0.062(3) Uani 1 1 d . . . . .
H3AX H 0.137789 0.497989 0.855078 0.075 Uiso 1 1 calc R U . . .
C3B5 C 0.1656(12) -0.2566(7) 0.2153(6) 0.077(3) Uani 1 1 d . . . . .
H3B8 H 0.144827 -0.192727 0.219130 0.092 Uiso 1 1 calc R U . . .
C1B2 C 0.1589(11) 0.4691(7) 0.2770(5) 0.066(3) Uani 1 1 d . . . . .
H1B2 H 0.168730 0.514602 0.301655 0.080 Uiso 1 1 calc R U . . .
O3A7 O 0.7944(12) 0.6526(6) 0.4646(4) 0.104(3) Uani 1 1 d . . . . .
H3AY H 0.747021 0.606773 0.470833 0.125 Uiso 1 1 calc R U . . .
C5A5 C 0.6122(11) 0.9395(7) 0.8110(5) 0.070(3) Uani 1 1 d . . . . .
H5A5 H 0.605219 0.873934 0.809422 0.084 Uiso 1 1 calc R U . . .
C3B1 C 0.1544(11) 0.3237(7) 0.3952(5) 0.066(3) Uani 1 1 d . . . . .
H3B9 H 0.131899 0.266990 0.381827 0.080 Uiso 1 1 calc R U . . .
C3A7 C 0.8205(12) 0.6801(7) 0.5143(5) 0.069(3) Uani 1 1 d . . . . .
H2 H 0.736592 0.695587 0.535735 0.083 Uiso 1 1 calc R U . . .
C4B5 C 0.3089(10) -0.2729(8) 0.2220(6) 0.074(3) Uani 1 1 d . . . . .
H4B5 H 0.329312 -0.337706 0.222283 0.089 Uiso 1 1 calc R U . . .
C2A3 C 0.1047(9) 0.3697(8) 0.8930(5) 0.064(3) Uani 1 1 d . . . . .
H2A3 H 0.063046 0.340958 0.928714 0.077 Uiso 1 1 calc R U . . .
O2B3 O -0.1224(10) 0.3821(8) 0.0848(6) 0.119(4) Uani 1 1 d . . . . .
C7A6 C 0.5174(13) 1.1093(8) 0.5799(5) 0.077(3) Uani 1 1 d . . . . .
H7A4 H 0.499137 1.073717 0.552087 0.115 Uiso 1 1 calc R U . . .
H7A5 H 0.592071 1.148705 0.566081 0.115 Uiso 1 1 calc R U . . .
H7A6 H 0.441191 1.145182 0.590679 0.115 Uiso 1 1 calc R U . . .
C4B1 C 0.2437(12) 0.3769(7) 0.3517(6) 0.082(4) Uani 1 1 d . . . . .
H4B1 H 0.256460 0.437528 0.362290 0.098 Uiso 1 1 calc R U . . .
C5B3 C 0.2458(11) 0.2659(9) 0.0675(5) 0.077(3) Uani 1 1 d . . . . .
H5B3 H 0.227672 0.243482 0.106428 0.093 Uiso 1 1 calc R U . . .
C5B7 C 0.5147(9) 0.0753(6) 0.3896(5) 0.059(3) Uani 1 1 d . . . . .
H5B7 H 0.461113 0.056094 0.363345 0.071 Uiso 1 1 calc R U . . .
C1A4 C 0.2215(12) 0.6366(8) 0.9626(5) 0.070(3) Uani 1 1 d . . . . .
H1A4 H 0.187123 0.595846 0.995393 0.084 Uiso 1 1 calc R U . . .
C2B2 C 0.0190(11) 0.4718(7) 0.2653(5) 0.066(3) Uani 1 1 d . . . . .
H2B2 H -0.002110 0.534022 0.251239 0.079 Uiso 1 1 calc R U . . .
C4A6 C 0.8373(10) 0.8993(6) 0.6051(5) 0.065(3) Uani 1 1 d . . . . .
H4A6 H 0.902143 0.939820 0.581124 0.078 Uiso 1 1 calc R U . . .
C1B7 C 0.5019(10) -0.0719(7) 0.4358(5) 0.061(3) Uani 1 1 d . . . . .
H1B7 H 0.556378 -0.123095 0.447799 0.073 Uiso 1 1 calc R U . . .
C1A7 C 0.9541(10) 0.7879(6) 0.5523(6) 0.072(3) Uani 1 1 d . . . . .
H1A7 H 1.013931 0.840530 0.542246 0.086 Uiso 1 1 calc R U . . .
O6B3 O 0.4693(13) 0.2804(8) 0.0746(5) 0.118(3) Uiso 1 1 d . . . . .
C6B2 C 0.3515(11) 0.4522(8) 0.1477(5) 0.068(3) Uani 1 1 d . . . . .
H6B1 H 0.433390 0.456411 0.162758 0.082 Uiso 1 1 calc R U . . .
H6B2 H 0.361800 0.405194 0.123453 0.082 Uiso 1 1 calc R U . . .
O2B4 O -0.0482(10) 0.0468(7) 0.0044(4) 0.098(3) Uani 1 1 d . . . . .
C6B7 C 0.6150(12) 0.1415(7) 0.3607(6) 0.073(3) Uani 1 1 d . . . . .
H6B3 H 0.675526 0.112082 0.334577 0.088 Uiso 1 1 calc R U . . .
H6B4 H 0.571652 0.190501 0.340892 0.088 Uiso 1 1 calc R U . . .
O6B1 O 0.4936(11) 0.4724(8) 0.3066(4) 0.104(3) Uiso 1 1 d . . . . .
C2B1 C 0.2182(13) 0.2994(8) 0.4469(6) 0.082(4) Uani 1 1 d . . . . .
H2B1 H 0.225589 0.354821 0.464211 0.098 Uiso 1 1 calc R U . . .
C4A3 C 0.2162(9) 0.4934(8) 0.9260(5) 0.063(3) Uani 1 1 d . . . . .
H4A3 H 0.184503 0.473647 0.964529 0.076 Uiso 1 1 calc R U . . .
O5B5 O 0.3723(9) -0.2409(8) 0.1263(4) 0.099(3) Uani 1 1 d . . . . .
O5B4 O 0.2992(9) 0.0521(7) 0.0075(3) 0.085(3) Uani 1 1 d . . . . .
C2A4 C 0.1278(12) 0.7138(8) 0.9570(5) 0.071(3) Uani 1 1 d . . . . .
H2A4 H 0.116733 0.744313 0.990110 0.086 Uiso 1 1 calc R U . . .
C6A3 C 0.4419(10) 0.4626(9) 0.9467(5) 0.068(3) Uani 1 1 d . . . . .
H6A7 H 0.450708 0.527066 0.949446 0.082 Uiso 1 1 calc R U . . .
H6A8 H 0.410495 0.432223 0.982849 0.082 Uiso 1 1 calc R U . . .
O3B3 O -0.0841(8) 0.2359(8) 0.0260(5) 0.103(3) Uani 1 1 d . . . . .
H3BX H -0.082832 0.180340 0.025789 0.123 Uiso 1 1 calc R U . . .
C1B3 C 0.1136(11) 0.3934(9) 0.0845(5) 0.076(3) Uani 1 1 d . . . . .
H1B3 H 0.114807 0.460054 0.078934 0.091 Uiso 1 1 calc R U . . .
C2B6 C 0.2917(13) -0.3089(8) 0.3636(5) 0.079(3) Uani 1 1 d . . . . .
H2B6 H 0.326089 -0.356433 0.388427 0.094 Uiso 1 1 calc R U . . .
C5A6 C 0.8639(10) 0.8946(7) 0.6616(6) 0.070(3) Uani 1 1 d . . . . .
H5A6 H 0.798757 0.852981 0.684430 0.084 Uiso 1 1 calc R U . . .
C3A4 C 0.1853(11) 0.7785(8) 0.9096(5) 0.071(3) Uani 1 1 d . . . . .
H3AZ H 0.182868 0.750481 0.876099 0.085 Uiso 1 1 calc R U . . .
C5B6 C 0.5135(10) -0.1933(8) 0.3304(5) 0.067(3) Uani 1 1 d . . . . .
H5B6 H 0.486200 -0.146239 0.303351 0.081 Uiso 1 1 calc R U . . .
C4B3 C 0.1444(12) 0.2282(8) 0.0380(5) 0.074(3) Uani 1 1 d . . . . .
H4B3 H 0.166381 0.247140 -0.001182 0.089 Uiso 1 1 calc R U . . .
C4A4 C 0.3222(11) 0.8046(8) 0.9121(5) 0.067(3) Uani 1 1 d . . . . .
H4A4 H 0.320713 0.842977 0.941602 0.081 Uiso 1 1 calc R U . . .
C1B1 C 0.3529(11) 0.2630(7) 0.4325(5) 0.066(3) Uani 1 1 d . . . . .
H1B1 H 0.397835 0.256903 0.464851 0.080 Uiso 1 1 calc R U . . .
O2B5 O 0.0196(11) -0.2522(7) 0.1488(4) 0.098(3) Uiso 1 1 d . . . . .
C3B3 C 0.0061(12) 0.2609(11) 0.0585(6) 0.093(4) Uani 1 1 d . . . . .
H3 H -0.020873 0.231868 0.095812 0.111 Uiso 1 1 calc R U . . .
C6B1 C 0.4714(15) 0.3823(10) 0.2993(6) 0.087(4) Uiso 1 1 d . . . . .
H6B5 H 0.555446 0.350736 0.297762 0.104 Uiso 1 1 calc R U . . .
H6B6 H 0.441503 0.381599 0.264221 0.104 Uiso 1 1 calc R U . . .
C7A1 C 0.5765(16) 0.4473(12) 0.4533(5) 0.097(4) Uani 1 1 d . . . . .
H7A7 H 0.607861 0.389980 0.442168 0.145 Uiso 1 1 calc R U . . .
H7A8 H 0.580716 0.491735 0.421794 0.145 Uiso 1 1 calc R U . . .
H7A9 H 0.486380 0.440505 0.471040 0.145 Uiso 1 1 calc R U . . .
C3B6 C 0.2945(11) -0.2211(8) 0.3855(5) 0.068(3) Uani 1 1 d . . . . .
H3BY H 0.248834 -0.175880 0.363122 0.082 Uiso 1 1 calc R U . . .
C5A4 C 0.4068(11) 0.7253(8) 0.9241(5) 0.068(3) Uani 1 1 d . . . . .
H5A4 H 0.419004 0.691188 0.892471 0.082 Uiso 1 1 calc R U . . .
C7B1 C 0.0325(14) 0.2686(10) 0.5189(6) 0.088(4) Uiso 1 1 d . . . . .
H7B1 H 0.053039 0.327146 0.528602 0.133 Uiso 1 1 calc R U . . .
H7B2 H 0.012959 0.226368 0.551290 0.133 Uiso 1 1 calc R U . . .
H7B3 H -0.043135 0.273508 0.499903 0.133 Uiso 1 1 calc R U . . .
C1B5 C 0.2396(13) -0.2231(10) 0.1172(7) 0.091(4) Uani 1 1 d . . . . .
H1B5 H 0.228746 -0.243682 0.082196 0.109 Uiso 1 1 calc R U . . .
O6A4 O 0.6234(13) 0.6638(11) 0.9374(6) 0.082(5) Uani 0.587(19) 1 d . . P . .
C1B4 C 0.1737(13) 0.0860(9) 0.0042(5) 0.078(3) Uani 1 1 d . . . . .
H1B4 H 0.174498 0.126456 -0.029784 0.094 Uiso 1 1 calc R U . . .
C6A5 C 0.7534(12) 0.9642(11) 0.8150(6) 0.089(4) Uani 1 1 d . . . . .
H6A9 H 0.807315 0.962465 0.779789 0.107 Uiso 1 1 calc R U . . .
H6AX H 0.755945 1.025920 0.824279 0.107 Uiso 1 1 calc R U . . .
C4B2 C 0.1052(12) 0.4301(8) 0.1761(6) 0.076(3) Uani 1 1 d . . . . .
H4B2 H 0.088928 0.490790 0.158127 0.091 Uiso 1 1 calc R U . . .
C5B4 C 0.3155(11) -0.0062(11) 0.0538(6) 0.086(4) Uani 1 1 d . . . . .
H5B4 H 0.293675 0.028107 0.085143 0.103 Uiso 1 1 calc R U . . .
C5B5 C 0.3994(11) -0.2178(11) 0.1770(5) 0.084(4) Uani 1 1 d . . . . .
H5B5 H 0.385052 -0.152664 0.179087 0.101 Uiso 1 1 calc R U . . .
C6A4 C 0.5366(12) 0.7462(9) 0.9369(6) 0.085(4) Uani 1 1 d . . . . .
C5B2 C 0.2420(12) 0.4277(8) 0.1919(6) 0.084(4) Uani 1 1 d . . . . .
H5B2 H 0.257678 0.366623 0.209351 0.101 Uiso 1 1 calc R U . . .
C3B4 C 0.0780(10) -0.0517(8) 0.0571(5) 0.068(3) Uani 1 1 d . . . . .
H3BZ H 0.044600 -0.020252 0.088698 0.082 Uiso 1 1 calc R U . . .
C2B5 C 0.1465(13) -0.2751(9) 0.1599(7) 0.089(4) Uani 1 1 d . . . . .
H2B5 H 0.160067 -0.340084 0.157213 0.107 Uiso 1 1 calc R U . . .
C2A7 C 0.9061(12) 0.7610(7) 0.5019(5) 0.071(3) Uani 1 1 d . . . . .
H2A7 H 0.983304 0.747914 0.475722 0.085 Uiso 1 1 calc R U . . .
C6B6 C 0.6650(17) -0.1835(12) 0.3347(7) 0.103(5) Uiso 1 1 d . . . . .
H6B7 H 0.681214 -0.131380 0.353022 0.124 Uiso 1 1 calc R U . . .
H6B8 H 0.697626 -0.237784 0.354028 0.124 Uiso 1 1 calc R U . . .
C2B3 C 0.0043(12) 0.3606(10) 0.0592(5) 0.082(4) Uani 1 1 d . . . . .
H2B3 H 0.014386 0.388966 0.021312 0.098 Uiso 1 1 calc R U . . .
C7B6 C 0.0871(18) -0.3833(12) 0.3970(7) 0.108(5) Uiso 1 1 d . . . . .
H7B4 H 0.032021 -0.343432 0.418122 0.161 Uiso 1 1 calc R U . . .
H7B5 H 0.142125 -0.418005 0.419757 0.161 Uiso 1 1 calc R U . . .
H7B6 H 0.032029 -0.423841 0.382493 0.161 Uiso 1 1 calc R U . . .
C6B3 C 0.3795(11) 0.2448(10) 0.0461(6) 0.087(4) Uani 1 1 d . . . . .
H6B9 H 0.389524 0.179344 0.048279 0.105 Uiso 1 1 calc R U . . .
H6BX H 0.397894 0.269562 0.008026 0.105 Uiso 1 1 calc R U . . .
C7A5 C 0.1334(12) 1.0499(9) 0.8037(7) 0.094(4) Uani 1 1 d . . . . .
H7AX H 0.160029 1.064185 0.765141 0.141 Uiso 1 1 calc R U . . .
H7AY H 0.142039 1.103128 0.821465 0.141 Uiso 1 1 calc R U . . .
H7AZ H 0.042574 1.029523 0.810586 0.141 Uiso 1 1 calc R U . . .
C2B4 C 0.0762(14) 0.0106(10) 0.0066(5) 0.085(4) Uani 1 1 d . . . . .
H2B4 H 0.101094 -0.023109 -0.024786 0.102 Uiso 1 1 calc R U . . .
C6A6 C 0.9982(17) 0.8647(12) 0.6722(7) 0.100(4) Uiso 1 1 d . . . . .
H6AY H 1.012098 0.878153 0.708022 0.120 Uiso 1 1 calc R U . . .
H6AZ H 1.006179 0.799595 0.671203 0.120 Uiso 1 1 calc R U . . .
C4B4 C 0.2178(12) -0.0825(9) 0.0609(5) 0.078(3) Uani 1 1 d . . . . .
H4B4 H 0.244758 -0.123177 0.033054 0.094 Uiso 1 1 calc R U . . .
C7B7 C 0.368(2) -0.1711(13) 0.5482(9) 0.142(8) Uani 1 1 d . . . . .
H7B7 H 0.382064 -0.135082 0.576348 0.213 Uiso 1 1 calc R U . . .
H7B8 H 0.449482 -0.199010 0.534720 0.213 Uiso 1 1 calc R U . . .
H7B9 H 0.302543 -0.217501 0.562695 0.213 Uiso 1 1 calc R U . . .
C7A7 C 0.899(2) 0.8854(14) 0.4332(8) 0.120(6) Uiso 1 1 d . . . . .
H7AA H 0.932946 0.846255 0.406363 0.180 Uiso 1 1 calc R U . . .
H7AB H 0.971468 0.918389 0.442698 0.180 Uiso 1 1 calc R U . . .
H7AC H 0.837623 0.927445 0.418573 0.180 Uiso 1 1 calc R U . . .
O6A6 O 1.0841(14) 0.9057(11) 0.6364(6) 0.135(4) Uani 1 1 d . . . . .
C7A3 C -0.091(3) 0.321(2) 0.8655(12) 0.172(9) Uiso 1 1 d . . . . .
H7AD H -0.147543 0.373160 0.862702 0.258 Uiso 1 1 calc R U . . .
H7AE H -0.102601 0.292904 0.902564 0.258 Uiso 1 1 calc R U . . .
H7AF H -0.113926 0.278327 0.842238 0.258 Uiso 1 1 calc R U . . .
C7A4 C -0.1042(14) 0.7178(18) 0.9803(10) 0.148(9) Uani 1 1 d . . . . .
H7AG H -0.185010 0.700348 0.968624 0.222 Uiso 1 1 calc R U . . .
H7AH H -0.096028 0.782904 0.975419 0.222 Uiso 1 1 calc R U . . .
H7AI H -0.105831 0.695849 1.018159 0.222 Uiso 1 1 calc R U . . .
C7B2 C -0.160(2) 0.5079(14) 0.3284(9) 0.129(6) Uiso 1 1 d . . . . .
H7BX H -0.130567 0.567933 0.312813 0.193 Uiso 1 1 calc R U . . .
H7BY H -0.177810 0.505565 0.367328 0.193 Uiso 1 1 calc R U . . .
H7BZ H -0.240299 0.493519 0.314833 0.193 Uiso 1 1 calc R U . . .
C6B5 C 0.5368(17) -0.2402(12) 0.1811(7) 0.108(5) Uiso 1 1 d D . . . .
H6BY H 0.559041 -0.219418 0.214070 0.129 Uiso 1 1 calc R U . . .
H6BZ H 0.545350 -0.305839 0.184722 0.129 Uiso 1 1 calc R U . . .
C7B3 C -0.170(2) 0.4711(15) 0.0730(10) 0.149(9) Uani 1 1 d . . . . .
H7BA H -0.126829 0.512432 0.091631 0.223 Uiso 1 1 calc R U . . .
H7BB H -0.264434 0.471997 0.084935 0.223 Uiso 1 1 calc R U . . .
H7BC H -0.152789 0.489213 0.034419 0.223 Uiso 1 1 calc R U . . .
O6B6 O 0.7217(11) -0.1720(9) 0.2824(6) 0.126(4) Uani 1 1 d . . . . .
C8A1 C 0.8888(11) 0.1923(7) 0.7204(6) 0.078(4) Uani 1 1 d . . . . .
H8A1 H 0.909277 0.131355 0.712555 0.118 Uiso 1 1 calc R U . . .
H8A2 H 0.820396 0.190704 0.751345 0.118 Uiso 1 1 calc R U . . .
H8A3 H 0.966957 0.220829 0.728273 0.118 Uiso 1 1 calc R U . . .
C8A2 C 0.5444(13) 0.1594(9) 0.9077(5) 0.077(3) Uani 1 1 d . . . . .
H8A4 H 0.638141 0.151636 0.897636 0.116 Uiso 1 1 calc R U . . .
H8A5 H 0.504790 0.102540 0.924466 0.116 Uiso 1 1 calc R U . . .
H8A6 H 0.529520 0.203930 0.932916 0.116 Uiso 1 1 calc R U . . .
C8B7 C 0.7789(19) 0.2424(9) 0.3678(8) 0.117(6) Uani 1 1 d . . . . .
H8B1 H 0.861205 0.233819 0.382087 0.176 Uiso 1 1 calc R U . . .
H8B2 H 0.746045 0.302252 0.372835 0.176 Uiso 1 1 calc R U . . .
H8B3 H 0.793068 0.235598 0.329621 0.176 Uiso 1 1 calc R U . . .
C9B2 C 0.4352(14) 0.5646(10) 0.0810(5) 0.085(4) Uani 1 1 d . . . . .
H9B1 H 0.505937 0.580720 0.099641 0.128 Uiso 1 1 calc R U . . .
H9B2 H 0.411072 0.616868 0.057967 0.128 Uiso 1 1 calc R U . . .
H9B3 H 0.464039 0.516995 0.059070 0.128 Uiso 1 1 calc R U . . .
C8A7 C 1.189(2) 0.4664(13) 0.6111(8) 0.119(5) Uiso 1 1 d . . . . .
H8A7 H 1.252196 0.444763 0.583141 0.179 Uiso 1 1 calc R U . . .
H8A8 H 1.129746 0.417671 0.627854 0.179 Uiso 1 1 calc R U . . .
H8A9 H 1.234908 0.487917 0.638121 0.179 Uiso 1 1 calc R U . . .
C8B1 C 0.568(2) 0.5205(16) 0.2624(9) 0.139(7) Uiso 1 1 d . . . . .
H8B7 H 0.611421 0.570552 0.273935 0.208 Uiso 1 1 calc R U . . .
H8B8 H 0.511262 0.543232 0.236444 0.208 Uiso 1 1 calc R U . . .
H8B9 H 0.633536 0.481339 0.245731 0.208 Uiso 1 1 calc R U . . .
C8A5 C 0.870(3) 0.8368(11) 0.8321(8) 0.134(7) Uani 1 1 d . . . . .
H8AX H 0.822070 0.816673 0.805352 0.201 Uiso 1 1 calc R U . . .
H8AY H 0.876585 0.787744 0.860324 0.201 Uiso 1 1 calc R U . . .
H8AZ H 0.957980 0.855940 0.815019 0.201 Uiso 1 1 calc R U . . .
C7B5 C -0.085(2) -0.3123(16) 0.1674(9) 0.140(7) Uiso 1 1 d . . . . .
H7BD H -0.165320 -0.286574 0.156377 0.210 Uiso 1 1 calc R U . . .
H7BE H -0.067400 -0.368644 0.152328 0.210 Uiso 1 1 calc R U . . .
H7BF H -0.095678 -0.323307 0.206476 0.210 Uiso 1 1 calc R U . . .
C8B6 C 0.859(2) -0.1599(16) 0.2834(9) 0.137(7) Uiso 1 1 d . . . . .
H8BX H 0.871853 -0.110979 0.304158 0.206 Uiso 1 1 calc R U . . .
H8BY H 0.903963 -0.145724 0.246778 0.206 Uiso 1 1 calc R U . . .
H8BZ H 0.894679 -0.214899 0.299809 0.206 Uiso 1 1 calc R U . . .
C8A3 C 0.654(2) 0.4334(17) 0.9656(9) 0.144(7) Uiso 1 1 d . . . . .
H8AA H 0.677061 0.495930 0.966430 0.216 Uiso 1 1 calc R U . . .
H8AB H 0.733356 0.399990 0.955101 0.216 Uiso 1 1 calc R U . . .
H8AC H 0.612663 0.407983 1.001072 0.216 Uiso 1 1 calc R U . . .
C7B4 C -0.092(3) 0.042(2) -0.0451(12) 0.192(13) Uani 1 1 d . . . . .
H7BG H -0.152656 0.090090 -0.051673 0.288 Uiso 1 1 calc R U . . .
H7BH H -0.135177 -0.015764 -0.044285 0.288 Uiso 1 1 calc R U . . .
H7BI H -0.016947 0.047214 -0.073677 0.288 Uiso 1 1 calc R U . . .
C8B3 C 0.593(3) 0.232(2) 0.0746(12) 0.180(10) Uiso 1 1 d . . . . .
H8BA H 0.575677 0.171239 0.092295 0.271 Uiso 1 1 calc R U . . .
H8BB H 0.650266 0.262831 0.093908 0.271 Uiso 1 1 calc R U . . .
H8BC H 0.634487 0.229859 0.037778 0.271 Uiso 1 1 calc R U . . .
C8A4 C 0.676(3) 0.6386(18) 0.8882(9) 0.094(7) Uiso 0.587(19) 1 d D . P . .
H8AD H 0.689776 0.691480 0.861745 0.140 Uiso 0.587(19) 1 calc DR U P . .
H8AE H 0.616474 0.597258 0.876858 0.140 Uiso 0.587(19) 1 calc R U P . .
H8AF H 0.759687 0.609172 0.891141 0.140 Uiso 0.587(19) 1 calc R U P . .
O6B5 O 0.626(2) -0.2042(14) 0.1384(8) 0.202(8) Uiso 1 1 d D . . . .
C2A C 0.474(3) 0.639(3) 0.7393(11) 0.223(4) Uiso 1 1 d D U . . .
H2A H 0.484590 0.572321 0.743045 0.267 Uiso 1 1 calc R U . . .
O1A O 0.479(3) 0.5871(15) 0.6557(11) 0.223(4) Uiso 1 1 d D U . . .
H1A H 0.482744 0.600989 0.622584 0.267 Uiso 1 1 calc R U . . .
C1A C 0.479(3) 0.6598(18) 0.6793(11) 0.223(4) Uiso 1 1 d D U . . .
C6A C 0.331(3) 0.648(3) 0.7642(15) 0.223(4) Uiso 1 1 d D U . . .
H8 H 0.324763 0.614561 0.800364 0.267 Uiso 1 1 calc R U . . .
H9 H 0.321479 0.711277 0.769613 0.267 Uiso 1 1 calc R U . . .
O2A O 0.479(3) 0.7366(16) 0.6593(10) 0.223(4) Uiso 1 1 d D U . . .
C4A C 0.706(4) 0.604(2) 0.7478(16) 0.223(4) Uiso 1 1 d D U . . .
H4A8 H 0.696363 0.591579 0.711424 0.267 Uiso 1 1 calc R U . . .
H4A9 H 0.781951 0.645537 0.742360 0.267 Uiso 1 1 calc R U . . .
C3A C 0.596(3) 0.668(2) 0.7588(11) 0.223(4) Uiso 1 1 d D U . . .
H3AA H 0.622273 0.727848 0.740921 0.267 Uiso 1 1 calc R U . . .
H3AB H 0.577345 0.671261 0.797718 0.267 Uiso 1 1 calc DR U . . .
C8A C 0.090(3) 0.659(3) 0.7774(15) 0.223(4) Uiso 1 1 d D U . . .
H8AG H 0.077715 0.626418 0.813409 0.334 Uiso 1 1 calc R U . . .
H8AH H 0.013219 0.649827 0.760251 0.334 Uiso 1 1 calc R U . . .
H8AI H 0.100956 0.722533 0.779619 0.334 Uiso 1 1 calc R U . . .
C7A C 0.208(3) 0.625(3) 0.7451(15) 0.223(4) Uiso 1 1 d D U . . .
H7AJ H 0.201018 0.559137 0.746716 0.267 Uiso 1 1 calc R U . . .
H7AK H 0.211497 0.650200 0.707311 0.267 Uiso 1 1 calc R U . . .
C5A C 0.766(4) 0.520(2) 0.7688(16) 0.223(4) Uiso 1 1 d D U . . .
H5A8 H 0.801614 0.487225 0.739009 0.334 Uiso 1 1 calc R U . . .
H5A9 H 0.699399 0.483064 0.792709 0.334 Uiso 1 1 calc R U . . .
H5AX H 0.835792 0.533551 0.788623 0.334 Uiso 1 1 calc R U . . .
C8B2 C -0.204(2) 0.3445(19) 0.2045(11) 0.174(11) Uani 1 1 d . . . . .
H5 H -0.237746 0.316601 0.240440 0.261 Uiso 1 1 calc R U . . .
H6 H -0.151034 0.301285 0.185026 0.261 Uiso 1 1 calc R U . . .
H7 H -0.276048 0.363929 0.185412 0.261 Uiso 1 1 calc R U . . .
O7A4 O 0.5032(19) 0.7950(13) 0.9910(7) 0.070(6) Uiso 0.413(19) 1 d . . P . .
O1W O 0.0443(9) 0.0940(6) 0.4300(4) 0.089(2) Uani 1 1 d . . . . .
O2W O 0.7955(9) 0.0985(6) 0.4814(4) 0.096(3) Uani 1 1 d . . . . .
O3W O 1.2858(11) 0.6150(7) 0.5040(5) 0.108(3) Uani 1 1 d . . . . .
O4W O 0.5078(12) 0.6177(8) 0.5450(5) 0.106(6) Uani 0.87(4) 1 d . . . . .
O1B O 0.084(3) 0.0072(15) 0.3284(11) 0.230(5) Uiso 1 1 d D U . . .
H1B H 0.060708 0.019438 0.359628 0.276 Uiso 1 1 calc R U . . .
C1B C 0.108(3) 0.0808(19) 0.2962(10) 0.230(5) Uiso 1 1 d D U . . .
O2B O 0.109(3) 0.1522(16) 0.3114(11) 0.230(5) Uiso 1 1 d D U . . .
C3B C 0.047(3) 0.097(3) 0.2045(16) 0.230(5) Uiso 1 1 d D U . . .
H4 H 0.060359 0.162659 0.195939 0.276 Uiso 1 1 calc R U . . .
H3BA H 0.072813 0.071902 0.170515 0.276 Uiso 1 1 calc R U . . .
C2B C 0.149(3) 0.067(3) 0.2383(11) 0.230(5) Uiso 1 1 d D U . . .
H2B H 0.126322 0.002523 0.242597 0.276 Uiso 1 1 calc R U . . .
C5B C -0.165(4) 0.092(3) 0.1698(15) 0.230(5) Uiso 1 1 d D U . . .
H10 H -0.258805 0.082169 0.181548 0.346 Uiso 1 1 calc R U . . .
H5B8 H -0.150487 0.151235 0.150045 0.346 Uiso 1 1 calc R U . . .
H5B9 H -0.132443 0.046679 0.146644 0.346 Uiso 1 1 calc R U . . .
C7B C 0.418(4) 0.057(2) 0.2459(17) 0.230(5) Uiso 1 1 d D U . . .
H7BJ H 0.483789 0.016276 0.229990 0.276 Uiso 1 1 calc R U . . .
H7BK H 0.400924 0.040651 0.285055 0.276 Uiso 1 1 calc R U . . .
C6B C 0.295(3) 0.056(3) 0.2214(16) 0.230(5) Uiso 1 1 d D U . . .
H6BA H 0.298470 -0.003051 0.207521 0.276 Uiso 1 1 calc R U . . .
H6BB H 0.313539 0.099742 0.189311 0.276 Uiso 1 1 calc R U . . .
C4B C -0.096(3) 0.084(3) 0.2173(15) 0.230(5) Uiso 1 1 d D U . . .
H4B8 H -0.132000 0.128792 0.240896 0.276 Uiso 1 1 calc R U . . .
H4B9 H -0.113987 0.024411 0.237500 0.276 Uiso 1 1 calc R U . . .
C9A4 C 0.623(4) 0.799(3) 1.0152(16) 0.102(11) Uiso 0.413(19) 1 d . . P . .
H9A1 H 0.604774 0.827968 1.047849 0.154 Uiso 0.413(19) 1 calc R U P . .
H9A2 H 0.654018 0.738226 1.023988 0.154 Uiso 0.413(19) 1 calc R U P . .
H9A3 H 0.689810 0.832861 0.989907 0.154 Uiso 0.413(19) 1 calc R U P . .
C8B C 0.459(4) 0.153(2) 0.2315(17) 0.230(5) Uiso 1 1 d D U . . .
H8BD H 0.540156 0.162901 0.245499 0.346 Uiso 1 1 calc R U . . .
H8BE H 0.473207 0.167272 0.192605 0.346 Uiso 1 1 calc R U . . .
H8BF H 0.391109 0.191421 0.247160 0.346 Uiso 1 1 calc R U . . .
C6B4 C 0.4512(17) -0.0319(11) 0.0517(6) 0.103(4) Uiso 1 1 d D . . . .
C8A6 C 1.213(6) 0.900(4) 0.659(2) 0.30(3) Uiso 1 1 d . . . . .
H12A H 1.281623 0.930277 0.632941 0.452 Uiso 1 1 calc R U . . .
H12B H 1.203782 0.927990 0.692107 0.452 Uiso 1 1 calc R U . . .
H12C H 1.236187 0.836956 0.666736 0.452 Uiso 1 1 calc R U . . .
C8B5 C 0.619(3) -0.1181(15) 0.1471(10) 0.150(8) Uiso 1 1 d D . . . .
H8B4 H 0.678502 -0.082422 0.119438 0.225 Uiso 1 1 calc R U . . .
H8B5 H 0.529907 -0.097088 0.146156 0.225 Uiso 1 1 calc R U . . .
H8B6 H 0.643618 -0.112215 0.182245 0.225 Uiso 1 1 calc R U . . .
O6B4 O 0.498(3) -0.0728(18) 0.0037(8) 0.128(5) Uiso 0.493(16) 1 d D . P . .
O7B4 O 0.523(3) 0.0500(19) 0.0525(10) 0.128(5) Uiso 0.507(16) 1 d . . P . .
C8B4 C 0.665(4) 0.051(3) 0.0469(17) 0.128(5) Uiso 0.507(16) 1 d . . P . .
H8BG H 0.695800 0.111113 0.048385 0.192 Uiso 0.507(16) 1 calc R U P . .
H8BH H 0.692832 0.010255 0.075978 0.192 Uiso 0.507(16) 1 calc R U P . .
H8BI H 0.700713 0.030676 0.012549 0.192 Uiso 0.507(16) 1 calc R U P . .
C9B4 C 0.637(4) -0.092(3) -0.0019(17) 0.128(5) Uiso 0.493(16) 1 d . . P . .
H991 H 0.663422 -0.119687 -0.034770 0.192 Uiso 0.493(16) 1 calc R U P . .
H992 H 0.686680 -0.036843 -0.003441 0.192 Uiso 0.493(16) 1 calc R U P . .
H993 H 0.655318 -0.133424 0.028839 0.192 Uiso 0.493(16) 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O5A2 C1A2 1.396(12) . ?
O5A2 C5A2 1.438(12) . ?
O2A2 C2A2 1.432(11) . ?
O2A2 C7A2 1.435(13) . ?
O3A2 C3A2 1.431(10) . ?
O3A2 H3A2 0.8400 . ?
O4A6 C1A7 1.415(14) . ?
O4A6 C4A6 1.455(12) . ?
O4A7 C1A1 1.426(11) . ?
O4A7 C4A7 1.443(11) . ?
O5B7 C1B7 1.415(13) . ?
O5B7 C5B7 1.447(11) . ?
O4A2 C1A3 1.387(12) . ?
O4A2 C4A2 1.433(11) . ?
O4A1 C1A2 1.425(10) . ?
O4A1 C4A1 1.458(12) . ?
O4B5 C1B6 1.381(15) . ?
O4B5 C4B5 1.423(15) . ?
O4A5 C1A6 1.409(13) . ?
O4A5 C4A5 1.431(14) . ?
O4B6 C1B7 1.430(13) . ?
O4B6 C4B6 1.460(11) . ?
O4A3 C1A4 1.407(14) . ?
O4A3 C4A3 1.432(14) . ?
O6A1 C6A1 1.407(12) . ?
O6A1 C8A1 1.417(16) . ?
O6A2 C8A2 1.405(14) . ?
O6A2 C6A2 1.440(13) . ?
O4B7 C1B1 1.404(12) . ?
O4B7 C4B7 1.465(12) . ?
O3A1 C3A1 1.420(14) . ?
O3A1 H3A1 0.8400 . ?
O4B1 C1B2 1.391(13) . ?
O4B1 C4B1 1.473(16) . ?
O5A1 C1A1 1.430(15) . ?
O5A1 C5A1 1.450(13) . ?
O3A5 C3A5 1.436(13) . ?
O3A5 H3A5 0.8400 . ?
O4A4 C1A5 1.404(13) . ?
O4A4 C4A4 1.429(15) . ?
O5A7 C1A7 1.409(13) . ?
O5A7 C5A7 1.481(11) . ?
O2A1 C2A1 1.435(15) . ?
O2A1 C7A1 1.490(16) . ?
O2A5 C7A5 1.395(14) . ?
O2A5 C2A5 1.427(12) . ?
O5A3 C1A3 1.413(12) . ?
O5A3 C5A3 1.417(13) . ?
O5A6 C1A6 1.429(13) . ?
O5A6 C5A6 1.470(12) . ?
O5B2 C1B2 1.405(15) . ?
O5B2 C5B2 1.440(16) . ?
O5A4 C1A4 1.391(14) . ?
O5A4 C5A4 1.435(15) . ?
C4A2 C3A2 1.528(13) . ?
C4A2 C5A2 1.536(13) . ?
C4A2 H4A2 1.0000 . ?
C3A2 C2A2 1.532(13) . ?
C3A2 H3A3 1.0000 . ?
O4B4 C1B5 1.376(17) . ?
O4B4 C4B4 1.478(16) . ?
O5B3 C1B3 1.392(15) . ?
O5B3 C5B3 1.463(17) . ?
C2A2 C1A2 1.502(12) . ?
C2A2 H2A2 1.0000 . ?
O4B3 C1B4 1.393(15) . ?
O4B3 C4B3 1.424(15) . ?
O5B6 C1B6 1.414(14) . ?
O5B6 C5B6 1.436(13) . ?
O5A5 C5A5 1.418(16) . ?
O5A5 C1A5 1.430(14) . ?
O2A7 C7A7 1.39(2) . ?
O2A7 C2A7 1.440(15) . ?
O6B7 C6B7 1.376(15) . ?
O6B7 C8B7 1.460(19) . ?
O4B2 C1B3 1.428(16) . ?
O4B2 C4B2 1.437(15) . ?
O3B1 C3B1 1.413(14) . ?
O3B1 H3B1 0.8400 . ?
O5B1 C1B1 1.441(16) . ?
O5B1 C5B1 1.460(16) . ?
O2B1 C2B1 1.394(18) . ?
O2B1 C7B1 1.490(17) . ?
O6A7 C6A7 1.384(16) . ?
O6A7 C8A7 1.43(2) . ?
O3A6 C3A6 1.448(14) . ?
O3A6 H3A6 0.8400 . ?
C4A7 C5A7 1.517(18) . ?
C4A7 C3A7 1.548(17) . ?
C4A7 H4A7 1.0000 . ?
O3B2 C3B2 1.435(14) . ?
O3B2 C8B2 1.46(2) . ?
O3A3 C3A3 1.412(13) . ?
O3A3 H3A4 0.8400 . ?
C6A1 C5A1 1.524(18) . ?
C6A1 H6A1 0.9900 . ?
C6A1 H6A2 0.9900 . ?
C5A2 C6A2 1.492(15) . ?
C5A2 H5A2 1.0000 . ?
C1A6 C2A6 1.496(17) . ?
C1A6 H1A6 1.0000 . ?
C1A2 H1A2 1.0000 . ?
O6B2 C9B2 1.404(16) . ?
O6B2 C6B2 1.419(15) . ?
O2B7 C7B7 1.405(18) . ?
O2B7 C2B7 1.447(14) . ?
C4A5 C5A5 1.515(16) . ?
C4A5 C3A5 1.539(14) . ?
C4A5 H4A5 1.0000 . ?
O2A3 C7A3 1.34(3) . ?
O2A3 C2A3 1.473(13) . ?
O2A4 C2A4 1.428(15) . ?
O2A4 C7A4 1.45(2) . ?
C5A1 C4A1 1.498(15) . ?
C5A1 H5A1 1.0000 . ?
C7A2 H7A1 0.9800 . ?
C7A2 H7A2 0.9800 . ?
C7A2 H7A3 0.9800 . ?
C1A1 C2A1 1.526(17) . ?
C1A1 H1A1 1.0000 . ?
O3B5 C3B5 1.395(15) . ?
O3B5 H3B5 0.8400 . ?
C2A6 O2A6 1.428(13) . ?
C2A6 C3A6 1.511(16) . ?
C2A6 H2A6 1.0000 . ?
O2A6 C7A6 1.479(15) . ?
O3A4 C3A4 1.480(15) . ?
O3A4 H1 0.8400 . ?
C3A6 C4A6 1.544(15) . ?
C3A6 H3A7 1.0000 . ?
C5A7 C6A7 1.493(17) . ?
C5A7 H5A7 1.0000 . ?
C6A2 H6A3 0.9900 . ?
C6A2 H6A4 0.9900 . ?
O3B4 C3B4 1.439(14) . ?
O3B4 H3B4 0.8400 . ?
O3B6 C3B6 1.423(15) . ?
O3B6 H3B6 0.8400 . ?
C1A3 C2A3 1.532(14) . ?
C1A3 H1A3 1.0000 . ?
O2B2 C7B2 1.40(2) . ?
O2B2 C2B2 1.423(15) . ?
C3B2 C4B2 1.478(18) . ?
C3B2 C2B2 1.541(16) . ?
C3B2 H3B3 1.0000 . ?
C4A1 C3A1 1.523(17) . ?
C4A1 H4A1 1.0000 . ?
C4B6 C5B6 1.499(16) . ?
C4B6 C3B6 1.510(15) . ?
C4B6 H4B6 1.0000 . ?
C1A5 C2A5 1.550(17) . ?
C1A5 H1A5 1.0000 . ?
C3A5 C2A5 1.503(18) . ?
C3A5 H3A8 1.0000 . ?
O6A3 C6A3 1.422(14) . ?
O6A3 C8A3 1.46(3) . ?
C3A1 C2A1 1.537(15) . ?
C3A1 H3A9 1.0000 . ?
C3B7 O3B7 1.436(14) . ?
C3B7 C4B7 1.491(17) . ?
C3B7 C2B7 1.528(14) . ?
C3B7 H3B7 1.0000 . ?
O2B6 C7B6 1.386(19) . ?
O2B6 C2B6 1.425(16) . ?
C2B7 C1B7 1.498(16) . ?
C2B7 H2B7 1.0000 . ?
O6A5 C8A5 1.36(2) . ?
O6A5 C6A5 1.410(17) . ?
C5A3 C6A3 1.494(16) . ?
C5A3 C4A3 1.529(15) . ?
C5A3 H5A3 1.0000 . ?
C2A1 H2A1 1.0000 . ?
C1B6 C2B6 1.538(18) . ?
C1B6 H1B6 1.0000 . ?
C6A7 H6A5 0.9900 . ?
C6A7 H6A6 0.9900 . ?
C5B1 C6B1 1.46(2) . ?
C5B1 C4B1 1.543(17) . ?
C5B1 H5B1 1.0000 . ?
C2A5 H2A5 1.0000 . ?
O3B7 H3B2 0.8400 . ?
C4B7 C5B7 1.525(16) . ?
C4B7 H4B7 1.0000 . ?
C3A3 C2A3 1.512(17) . ?
C3A3 C4A3 1.528(15) . ?
C3A3 H3AX 1.0000 . ?
C3B5 C2B5 1.51(2) . ?
C3B5 C4B5 1.538(17) . ?
C3B5 H3B8 1.0000 . ?
C1B2 C2B2 1.525(16) . ?
C1B2 H1B2 1.0000 . ?
O3A7 C3A7 1.442(16) . ?
O3A7 H3AY 0.8400 . ?
C5A5 C6A5 1.539(17) . ?
C5A5 H5A5 1.0000 . ?
C3B1 C4B1 1.50(2) . ?
C3B1 C2B1 1.566(19) . ?
C3B1 H3B9 1.0000 . ?
C3A7 C2A7 1.494(15) . ?
C3A7 H2 1.0000 . ?
C4B5 C5B5 1.54(2) . ?
C4B5 H4B5 1.0000 . ?
C2A3 H2A3 1.0000 . ?
O2B3 C2B3 1.434(16) . ?
O2B3 C7B3 1.44(2) . ?
C7A6 H7A4 0.9800 . ?
C7A6 H7A5 0.9800 . ?
C7A6 H7A6 0.9800 . ?
C4B1 H4B1 1.0000 . ?
C5B3 C6B3 1.463(18) . ?
C5B3 C4B3 1.531(18) . ?
C5B3 H5B3 1.0000 . ?
C5B7 C6B7 1.500(16) . ?
C5B7 H5B7 1.0000 . ?
C1A4 C2A4 1.521(18) . ?
C1A4 H1A4 1.0000 . ?
C2B2 H2B2 1.0000 . ?
C4A6 C5A6 1.500(18) . ?
C4A6 H4A6 1.0000 . ?
C1B7 H1B7 1.0000 . ?
C1A7 C2A7 1.544(19) . ?
C1A7 H1A7 1.0000 . ?
O6B3 C6B3 1.410(17) . ?
O6B3 C8B3 1.47(3) . ?
C6B2 C5B2 1.495(19) . ?
C6B2 H6B1 0.9900 . ?
C6B2 H6B2 0.9900 . ?
O2B4 C2B4 1.406(18) . ?
O2B4 C7B4 1.41(3) . ?
C6B7 H6B3 0.9900 . ?
C6B7 H6B4 0.9900 . ?
O6B1 C8B1 1.40(2) . ?
O6B1 C6B1 1.421(18) . ?
C2B1 C1B1 1.510(17) . ?
C2B1 H2B1 1.0000 . ?
C4A3 H4A3 1.0000 . ?
O5B5 C5B5 1.444(17) . ?
O5B5 C1B5 1.450(17) . ?
O5B4 C1B4 1.407(17) . ?
O5B4 C5B4 1.418(18) . ?
C2A4 C3A4 1.514(17) . ?
C2A4 H2A4 1.0000 . ?
C6A3 H6A7 0.9900 . ?
C6A3 H6A8 0.9900 . ?
O3B3 C3B3 1.420(17) . ?
O3B3 H3BX 0.8400 . ?
C1B3 C2B3 1.501(18) . ?
C1B3 H1B3 1.0000 . ?
C2B6 C3B6 1.502(16) . ?
C2B6 H2B6 1.0000 . ?
C5A6 C6A6 1.52(2) . ?
C5A6 H5A6 1.0000 . ?
C3A4 C4A4 1.493(15) . ?
C3A4 H3AZ 1.0000 . ?
C5B6 C6B6 1.60(2) . ?
C5B6 H5B6 1.0000 . ?
C4B3 C3B3 1.554(19) . ?
C4B3 H4B3 1.0000 . ?
C4A4 C5A4 1.508(17) . ?
C4A4 H4A4 1.0000 . ?
C1B1 H1B1 1.0000 . ?
O2B5 C7B5 1.42(3) . ?
O2B5 C2B5 1.421(16) . ?
C3B3 C2B3 1.51(2) . ?
C3B3 H3 1.0000 . ?
C6B1 H6B5 0.9900 . ?
C6B1 H6B6 0.9900 . ?
C7A1 H7A7 0.9800 . ?
C7A1 H7A8 0.9800 . ?
C7A1 H7A9 0.9800 . ?
C3B6 H3BY 1.0000 . ?
C5A4 C6A4 1.478(16) . ?
C5A4 H5A4 1.0000 . ?
C7B1 H7B1 0.9800 . ?
C7B1 H7B2 0.9800 . ?
C7B1 H7B3 0.9800 . ?
C1B5 C2B5 1.50(2) . ?
C1B5 H1B5 1.0000 . ?
O6A4 C8A4 1.39(3) . ?
O6A4 C6A4 1.53(2) . ?
C1B4 C2B4 1.522(18) . ?
C1B4 H1B4 1.0000 . ?
C6A5 H6A9 0.9900 . ?
C6A5 H6AX 0.9900 . ?
C4B2 C5B2 1.533(18) . ?
C4B2 H4B2 1.0000 . ?
C5B4 C6B4 1.45(2) . ?
C5B4 C4B4 1.520(18) . ?
C5B4 H5B4 1.0000 . ?
C5B5 C6B5 1.48(2) . ?
C5B5 H5B5 1.0000 . ?
C6A4 O7A4 1.63(3) . ?
C5B2 H5B2 1.0000 . ?
C3B4 C2B4 1.506(19) . ?
C3B4 C4B4 1.534(18) . ?
C3B4 H3BZ 1.0000 . ?
C2B5 H2B5 1.0000 . ?
C2A7 H2A7 1.0000 . ?
C6B6 O6B6 1.37(2) . ?
C6B6 H6B7 0.9900 . ?
C6B6 H6B8 0.9900 . ?
C2B3 H2B3 1.0000 . ?
C7B6 H7B4 0.9800 . ?
C7B6 H7B5 0.9800 . ?
C7B6 H7B6 0.9800 . ?
C6B3 H6B9 0.9900 . ?
C6B3 H6BX 0.9900 . ?
C7A5 H7AX 0.9800 . ?
C7A5 H7AY 0.9800 . ?
C7A5 H7AZ 0.9800 . ?
C2B4 H2B4 1.0000 . ?
C6A6 O6A6 1.28(2) . ?
C6A6 H6AY 0.9900 . ?
C6A6 H6AZ 0.9900 . ?
C4B4 H4B4 1.0000 . ?
C7B7 H7B7 0.9800 . ?
C7B7 H7B8 0.9800 . ?
C7B7 H7B9 0.9800 . ?
C7A7 H7AA 0.9800 . ?
C7A7 H7AB 0.9800 . ?
C7A7 H7AC 0.9800 . ?
O6A6 C8A6 1.53(6) . ?
C7A3 H7AD 0.9800 . ?
C7A3 H7AE 0.9800 . ?
C7A3 H7AF 0.9800 . ?
C7A4 H7AG 0.9800 . ?
C7A4 H7AH 0.9800 . ?
C7A4 H7AI 0.9800 . ?
C7B2 H7BX 0.9800 . ?
C7B2 H7BY 0.9800 . ?
C7B2 H7BZ 0.9800 . ?
C6B5 O6B5 1.385(13) . ?
C6B5 H6BY 0.9900 . ?
C6B5 H6BZ 0.9900 . ?
C7B3 H7BA 0.9800 . ?
C7B3 H7BB 0.9800 . ?
C7B3 H7BC 0.9800 . ?
O6B6 C8B6 1.45(3) . ?
C8A1 H8A1 0.9800 . ?
C8A1 H8A2 0.9800 . ?
C8A1 H8A3 0.9800 . ?
C8A2 H8A4 0.9800 . ?
C8A2 H8A5 0.9800 . ?
C8A2 H8A6 0.9800 . ?
C8B7 H8B1 0.9800 . ?
C8B7 H8B2 0.9800 . ?
C8B7 H8B3 0.9800 . ?
C9B2 H9B1 0.9800 . ?
C9B2 H9B2 0.9800 . ?
C9B2 H9B3 0.9800 . ?
C8A7 H8A7 0.9800 . ?
C8A7 H8A8 0.9800 . ?
C8A7 H8A9 0.9800 . ?
C8B1 H8B7 0.9800 . ?
C8B1 H8B8 0.9800 . ?
C8B1 H8B9 0.9800 . ?
C8A5 H8AX 0.9800 . ?
C8A5 H8AY 0.9800 . ?
C8A5 H8AZ 0.9800 . ?
C7B5 H7BD 0.9800 . ?
C7B5 H7BE 0.9800 . ?
C7B5 H7BF 0.9800 . ?
C8B6 H8BX 0.9800 . ?
C8B6 H8BY 0.9800 . ?
C8B6 H8BZ 0.9800 . ?
C8A3 H8AA 0.9800 . ?
C8A3 H8AB 0.9800 . ?
C8A3 H8AC 0.9800 . ?
C7B4 H7BG 0.9800 . ?
C7B4 H7BH 0.9800 . ?
C7B4 H7BI 0.9800 . ?
C8B3 H8BA 0.9800 . ?
C8B3 H8BB 0.9800 . ?
C8B3 H8BC 0.9800 . ?
C8A4 H8AD 0.9800 . ?
C8A4 H8AE 0.9800 . ?
C8A4 H8AF 0.9800 . ?
O6B5 C8B5 1.344(13) . ?
C2A C3A 1.513(14) . ?
C2A C1A 1.520(14) . ?
C2A C6A 1.546(14) . ?
C2A H2A 1.0000 . ?
O1A C1A 1.314(14) . ?
O1A H1A 0.8400 . ?
C1A O2A 1.212(14) . ?
C6A C7A 1.486(14) . ?
C6A H8 0.9900 . ?
C6A H9 0.9900 . ?
C4A C5A 1.491(14) . ?
C4A C3A 1.502(14) . ?
C4A H4A8 0.9900 . ?
C4A H4A9 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C8A C7A 1.499(14) . ?
C8A H8AG 0.9800 . ?
C8A H8AH 0.9800 . ?
C8A H8AI 0.9800 . ?
C7A H7AJ 0.9900 . ?
C7A H7AK 0.9900 . ?
C5A H5A8 0.9800 . ?
C5A H5A9 0.9800 . ?
C5A H5AX 0.9800 . ?
C8B2 H5 0.9800 . ?
C8B2 H6 0.9800 . ?
C8B2 H7 0.9800 . ?
O7A4 C9A4 1.47(5) . ?
O1B C1B 1.305(14) . ?
O1B H1B 0.8400 . ?
C1B O2B 1.188(14) . ?
C1B C2B 1.511(14) . ?
C3B C4B 1.489(14) . ?
C3B C2B 1.498(14) . ?
C3B H4 0.9900 . ?
C3B H3BA 0.9900 . ?
C2B C6B 1.523(14) . ?
C2B H2B 1.0000 . ?
C5B C4B 1.490(14) . ?
C5B H10 0.9800 . ?
C5B H5B8 0.9800 . ?
C5B H5B9 0.9800 . ?
C7B C6B 1.506(14) . ?
C7B C8B 1.506(14) . ?
C7B H7BJ 0.9900 . ?
C7B H7BK 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C4B H4B8 0.9900 . ?
C4B H4B9 0.9900 . ?
C9A4 H9A1 0.9800 . ?
C9A4 H9A2 0.9800 . ?
C9A4 H9A3 0.9800 . ?
C9A4 H993 1.19(6) 1_566 ?
C8B H8BD 0.9800 . ?
C8B H8BE 0.9800 . ?
C8B H8BF 0.9800 . ?
C6B4 O6B4 1.453(13) . ?
C6B4 O7B4 1.45(3) . ?
C8A6 H12A 0.9800 . ?
C8A6 H12B 0.9800 . ?
C8A6 H12C 0.9800 . ?
C8B5 H8B4 0.9800 . ?
C8B5 H8B5 0.9800 . ?
C8B5 H8B6 0.9800 . ?
O6B4 C9B4 1.47(5) . ?
O7B4 C8B4 1.46(5) . ?
C8B4 H8BG 0.9800 . ?
C8B4 H8BH 0.9800 . ?
C8B4 H8BI 0.9800 . ?
C9B4 H991 0.9800 . ?
C9B4 H992 0.9800 . ?
C9B4 H993 0.9800 . ?

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
C1A2 O5A2 C5A2 113.4(6) . . ?
C2A2 O2A2 C7A2 116.5(7) . . ?
C3A2 O3A2 H3A2 109.5 . . ?
C1A7 O4A6 C4A6 119.3(7) . . ?
C1A1 O4A7 C4A7 117.6(7) . . ?
C1B7 O5B7 C5B7 113.0(7) . . ?
C1A3 O4A2 C4A2 118.0(7) . . ?
C1A2 O4A1 C4A1 119.9(6) . . ?
C1B6 O4B5 C4B5 117.3(8) . . ?
C1A6 O4A5 C4A5 118.7(7) . . ?
C1B7 O4B6 C4B6 120.8(7) . . ?
C1A4 O4A3 C4A3 120.0(9) . . ?
C6A1 O6A1 C8A1 110.2(9) . . ?
C8A2 O6A2 C6A2 112.5(8) . . ?
C1B1 O4B7 C4B7 117.4(8) . . ?
C3A1 O3A1 H3A1 109.5 . . ?
C1B2 O4B1 C4B1 120.7(8) . . ?
C1A1 O5A1 C5A1 113.2(8) . . ?
C3A5 O3A5 H3A5 109.5 . . ?
C1A5 O4A4 C4A4 119.0(9) . . ?
C1A7 O5A7 C5A7 113.2(7) . . ?
C2A1 O2A1 C7A1 119.1(10) . . ?
C7A5 O2A5 C2A5 116.2(8) . . ?
C1A3 O5A3 C5A3 112.9(8) . . ?
C1A6 O5A6 C5A6 112.4(7) . . ?
C1B2 O5B2 C5B2 112.6(8) . . ?
C1A4 O5A4 C5A4 114.6(8) . . ?
O4A2 C4A2 C3A2 106.4(7) . . ?
O4A2 C4A2 C5A2 112.3(7) . . ?
C3A2 C4A2 C5A2 110.3(7) . . ?
O4A2 C4A2 H4A2 109.3 . . ?
C3A2 C4A2 H4A2 109.3 . . ?
C5A2 C4A2 H4A2 109.3 . . ?
O3A2 C3A2 C4A2 109.3(7) . . ?
O3A2 C3A2 C2A2 110.6(7) . . ?
C4A2 C3A2 C2A2 107.7(7) . . ?
O3A2 C3A2 H3A3 109.7 . . ?
C4A2 C3A2 H3A3 109.7 . . ?
C2A2 C3A2 H3A3 109.7 . . ?
C1B5 O4B4 C4B4 118.1(10) . . ?
C1B3 O5B3 C5B3 114.4(9) . . ?
O2A2 C2A2 C1A2 109.0(7) . . ?
O2A2 C2A2 C3A2 110.9(7) . . ?
C1A2 C2A2 C3A2 110.2(7) . . ?
O2A2 C2A2 H2A2 108.9 . . ?
C1A2 C2A2 H2A2 108.9 . . ?
C3A2 C2A2 H2A2 108.9 . . ?
C1B4 O4B3 C4B3 117.5(9) . . ?
C1B6 O5B6 C5B6 113.1(8) . . ?
C5A5 O5A5 C1A5 115.1(9) . . ?
C7A7 O2A7 C2A7 118.0(12) . . ?
C6B7 O6B7 C8B7 110.9(11) . . ?
C1B3 O4B2 C4B2 117.8(9) . . ?
C3B1 O3B1 H3B1 109.5 . . ?
C1B1 O5B1 C5B1 115.1(8) . . ?
C2B1 O2B1 C7B1 117.5(9) . . ?
C6A7 O6A7 C8A7 114.6(12) . . ?
C3A6 O3A6 H3A6 109.5 . . ?
O4A7 C4A7 C5A7 109.8(9) . . ?
O4A7 C4A7 C3A7 106.0(9) . . ?
C5A7 C4A7 C3A7 113.2(8) . . ?
O4A7 C4A7 H4A7 109.3 . . ?
C5A7 C4A7 H4A7 109.3 . . ?
C3A7 C4A7 H4A7 109.3 . . ?
C3B2 O3B2 C8B2 120.4(16) . . ?
C3A3 O3A3 H3A4 109.5 . . ?
O6A1 C6A1 C5A1 111.5(9) . . ?
O6A1 C6A1 H6A1 109.3 . . ?
C5A1 C6A1 H6A1 109.3 . . ?
O6A1 C6A1 H6A2 109.3 . . ?
C5A1 C6A1 H6A2 109.3 . . ?
H6A1 C6A1 H6A2 108.0 . . ?
O5A2 C5A2 C6A2 107.2(8) . . ?
O5A2 C5A2 C4A2 108.6(7) . . ?
C6A2 C5A2 C4A2 114.2(8) . . ?
O5A2 C5A2 H5A2 108.9 . . ?
C6A2 C5A2 H5A2 108.9 . . ?
C4A2 C5A2 H5A2 108.9 . . ?
O4A5 C1A6 O5A6 110.1(8) . . ?
O4A5 C1A6 C2A6 110.4(8) . . ?
O5A6 C1A6 C2A6 111.9(9) . . ?
O4A5 C1A6 H1A6 108.1 . . ?
O5A6 C1A6 H1A6 108.1 . . ?
C2A6 C1A6 H1A6 108.1 . . ?
O5A2 C1A2 O4A1 111.3(7) . . ?
O5A2 C1A2 C2A2 111.6(7) . . ?
O4A1 C1A2 C2A2 108.5(7) . . ?
O5A2 C1A2 H1A2 108.4 . . ?
O4A1 C1A2 H1A2 108.4 . . ?
C2A2 C1A2 H1A2 108.4 . . ?
C9B2 O6B2 C6B2 111.6(10) . . ?
C7B7 O2B7 C2B7 112.3(12) . . ?
O4A5 C4A5 C5A5 112.7(8) . . ?
O4A5 C4A5 C3A5 106.2(9) . . ?
C5A5 C4A5 C3A5 110.0(9) . . ?
O4A5 C4A5 H4A5 109.3 . . ?
C5A5 C4A5 H4A5 109.3 . . ?
C3A5 C4A5 H4A5 109.3 . . ?
C7A3 O2A3 C2A3 116.6(14) . . ?
C2A4 O2A4 C7A4 113.2(11) . . ?
O5A1 C5A1 C4A1 108.6(9) . . ?
O5A1 C5A1 C6A1 108.3(8) . . ?
C4A1 C5A1 C6A1 113.9(8) . . ?
O5A1 C5A1 H5A1 108.6 . . ?
C4A1 C5A1 H5A1 108.6 . . ?
C6A1 C5A1 H5A1 108.6 . . ?
O2A2 C7A2 H7A1 109.5 . . ?
O2A2 C7A2 H7A2 109.5 . . ?
H7A1 C7A2 H7A2 109.5 . . ?
O2A2 C7A2 H7A3 109.5 . . ?
H7A1 C7A2 H7A3 109.5 . . ?
H7A2 C7A2 H7A3 109.5 . . ?
O4A7 C1A1 O5A1 109.2(9) . . ?
O4A7 C1A1 C2A1 108.6(9) . . ?
O5A1 C1A1 C2A1 112.3(8) . . ?
O4A7 C1A1 H1A1 108.9 . . ?
O5A1 C1A1 H1A1 108.9 . . ?
C2A1 C1A1 H1A1 108.9 . . ?
C3B5 O3B5 H3B5 109.5 . . ?
O2A6 C2A6 C1A6 106.5(10) . . ?
O2A6 C2A6 C3A6 111.6(9) . . ?
C1A6 C2A6 C3A6 110.5(8) . . ?
O2A6 C2A6 H2A6 109.4 . . ?
C1A6 C2A6 H2A6 109.4 . . ?
C3A6 C2A6 H2A6 109.4 . . ?
C2A6 O2A6 C7A6 114.1(9) . . ?
C3A4 O3A4 H1 109.5 . . ?
O3A6 C3A6 C2A6 109.4(8) . . ?
O3A6 C3A6 C4A6 108.6(10) . . ?
C2A6 C3A6 C4A6 109.3(8) . . ?
O3A6 C3A6 H3A7 109.8 . . ?
C2A6 C3A6 H3A7 109.8 . . ?
C4A6 C3A6 H3A7 109.8 . . ?
O5A7 C5A7 C6A7 106.3(8) . . ?
O5A7 C5A7 C4A7 108.6(9) . . ?
C6A7 C5A7 C4A7 114.7(9) . . ?
O5A7 C5A7 H5A7 109.0 . . ?
C6A7 C5A7 H5A7 109.0 . . ?
C4A7 C5A7 H5A7 109.0 . . ?
O6A2 C6A2 C5A2 110.5(7) . . ?
O6A2 C6A2 H6A3 109.6 . . ?
C5A2 C6A2 H6A3 109.6 . . ?
O6A2 C6A2 H6A4 109.6 . . ?
C5A2 C6A2 H6A4 109.6 . . ?
H6A3 C6A2 H6A4 108.1 . . ?
C3B4 O3B4 H3B4 109.5 . . ?
C3B6 O3B6 H3B6 109.5 . . ?
O4A2 C1A3 O5A3 113.0(7) . . ?
O4A2 C1A3 C2A3 110.4(8) . . ?
O5A3 C1A3 C2A3 109.6(8) . . ?
O4A2 C1A3 H1A3 107.9 . . ?
O5A3 C1A3 H1A3 107.9 . . ?
C2A3 C1A3 H1A3 107.9 . . ?
C7B2 O2B2 C2B2 114.9(11) . . ?
O3B2 C3B2 C4B2 110.4(10) . . ?
O3B2 C3B2 C2B2 107.9(9) . . ?
C4B2 C3B2 C2B2 109.8(9) . . ?
O3B2 C3B2 H3B3 109.6 . . ?
C4B2 C3B2 H3B3 109.6 . . ?
C2B2 C3B2 H3B3 109.6 . . ?
O4A1 C4A1 C5A1 108.7(8) . . ?
O4A1 C4A1 C3A1 106.9(7) . . ?
C5A1 C4A1 C3A1 112.1(8) . . ?
O4A1 C4A1 H4A1 109.7 . . ?
C5A1 C4A1 H4A1 109.7 . . ?
C3A1 C4A1 H4A1 109.7 . . ?
O4B6 C4B6 C5B6 110.5(8) . . ?
O4B6 C4B6 C3B6 106.8(8) . . ?
C5B6 C4B6 C3B6 112.7(9) . . ?
O4B6 C4B6 H4B6 108.9 . . ?
C5B6 C4B6 H4B6 108.9 . . ?
C3B6 C4B6 H4B6 108.9 . . ?
O4A4 C1A5 O5A5 110.5(8) . . ?
O4A4 C1A5 C2A5 109.5(9) . . ?
O5A5 C1A5 C2A5 109.4(10) . . ?
O4A4 C1A5 H1A5 109.2 . . ?
O5A5 C1A5 H1A5 109.2 . . ?
C2A5 C1A5 H1A5 109.2 . . ?
O3A5 C3A5 C2A5 107.8(8) . . ?
O3A5 C3A5 C4A5 110.1(9) . . ?
C2A5 C3A5 C4A5 110.5(9) . . ?
O3A5 C3A5 H3A8 109.5 . . ?
C2A5 C3A5 H3A8 109.5 . . ?
C4A5 C3A5 H3A8 109.5 . . ?
C6A3 O6A3 C8A3 109.4(12) . . ?
O3A1 C3A1 C4A1 111.8(7) . . ?
O3A1 C3A1 C2A1 107.4(9) . . ?
C4A1 C3A1 C2A1 111.0(9) . . ?
O3A1 C3A1 H3A9 108.9 . . ?
C4A1 C3A1 H3A9 108.9 . . ?
C2A1 C3A1 H3A9 108.9 . . ?
O3B7 C3B7 C4B7 110.4(9) . . ?
O3B7 C3B7 C2B7 109.6(9) . . ?
C4B7 C3B7 C2B7 110.2(9) . . ?
O3B7 C3B7 H3B7 108.9 . . ?
C4B7 C3B7 H3B7 108.9 . . ?
C2B7 C3B7 H3B7 108.9 . . ?
C7B6 O2B6 C2B6 118.0(12) . . ?
O2B7 C2B7 C1B7 111.0(8) . . ?
O2B7 C2B7 C3B7 107.8(9) . . ?
C1B7 C2B7 C3B7 110.2(9) . . ?
O2B7 C2B7 H2B7 109.3 . . ?
C1B7 C2B7 H2B7 109.3 . . ?
C3B7 C2B7 H2B7 109.3 . . ?
C8A5 O6A5 C6A5 112.0(13) . . ?
O5A3 C5A3 C6A3 106.9(9) . . ?
O5A3 C5A3 C4A3 107.4(8) . . ?
C6A3 C5A3 C4A3 112.0(9) . . ?
O5A3 C5A3 H5A3 110.1 . . ?
C6A3 C5A3 H5A3 110.1 . . ?
C4A3 C5A3 H5A3 110.1 . . ?
O2A1 C2A1 C1A1 108.1(8) . . ?
O2A1 C2A1 C3A1 111.7(9) . . ?
C1A1 C2A1 C3A1 110.0(10) . . ?
O2A1 C2A1 H2A1 109.0 . . ?
C1A1 C2A1 H2A1 109.0 . . ?
C3A1 C2A1 H2A1 109.0 . . ?
O4B5 C1B6 O5B6 113.4(9) . . ?
O4B5 C1B6 C2B6 109.9(10) . . ?
O5B6 C1B6 C2B6 108.2(10) . . ?
O4B5 C1B6 H1B6 108.4 . . ?
O5B6 C1B6 H1B6 108.4 . . ?
C2B6 C1B6 H1B6 108.4 . . ?
O6A7 C6A7 C5A7 111.3(11) . . ?
O6A7 C6A7 H6A5 109.4 . . ?
C5A7 C6A7 H6A5 109.4 . . ?
O6A7 C6A7 H6A6 109.4 . . ?
C5A7 C6A7 H6A6 109.4 . . ?
H6A5 C6A7 H6A6 108.0 . . ?
O5B1 C5B1 C6B1 109.3(10) . . ?
O5B1 C5B1 C4B1 106.1(10) . . ?
C6B1 C5B1 C4B1 115.4(11) . . ?
O5B1 C5B1 H5B1 108.6 . . ?
C6B1 C5B1 H5B1 108.6 . . ?
C4B1 C5B1 H5B1 108.6 . . ?
O2A5 C2A5 C3A5 112.8(9) . . ?
O2A5 C2A5 C1A5 106.0(9) . . ?
C3A5 C2A5 C1A5 109.5(9) . . ?
O2A5 C2A5 H2A5 109.5 . . ?
C3A5 C2A5 H2A5 109.5 . . ?
C1A5 C2A5 H2A5 109.5 . . ?
C3B7 O3B7 H3B2 109.5 . . ?
O4B7 C4B7 C3B7 106.8(8) . . ?
O4B7 C4B7 C5B7 109.9(9) . . ?
C3B7 C4B7 C5B7 113.7(8) . . ?
O4B7 C4B7 H4B7 108.8 . . ?
C3B7 C4B7 H4B7 108.8 . . ?
C5B7 C4B7 H4B7 108.8 . . ?
O3A3 C3A3 C2A3 108.6(8) . . ?
O3A3 C3A3 C4A3 110.1(9) . . ?
C2A3 C3A3 C4A3 110.5(9) . . ?
O3A3 C3A3 H3AX 109.2 . . ?
C2A3 C3A3 H3AX 109.2 . . ?
C4A3 C3A3 H3AX 109.2 . . ?
O3B5 C3B5 C2B5 110.2(10) . . ?
O3B5 C3B5 C4B5 111.3(10) . . ?
C2B5 C3B5 C4B5 108.8(11) . . ?
O3B5 C3B5 H3B8 108.8 . . ?
C2B5 C3B5 H3B8 108.8 . . ?
C4B5 C3B5 H3B8 108.8 . . ?
O4B1 C1B2 O5B2 112.0(9) . . ?
O4B1 C1B2 C2B2 109.0(9) . . ?
O5B2 C1B2 C2B2 111.1(10) . . ?
O4B1 C1B2 H1B2 108.2 . . ?
O5B2 C1B2 H1B2 108.2 . . ?
C2B2 C1B2 H1B2 108.2 . . ?
C3A7 O3A7 H3AY 109.5 . . ?
O5A5 C5A5 C4A5 111.8(9) . . ?
O5A5 C5A5 C6A5 104.8(10) . . ?
C4A5 C5A5 C6A5 111.3(10) . . ?
O5A5 C5A5 H5A5 109.6 . . ?
C4A5 C5A5 H5A5 109.6 . . ?
C6A5 C5A5 H5A5 109.6 . . ?
O3B1 C3B1 C4B1 109.6(9) . . ?
O3B1 C3B1 C2B1 109.9(9) . . ?
C4B1 C3B1 C2B1 112.4(10) . . ?
O3B1 C3B1 H3B9 108.2 . . ?
C4B1 C3B1 H3B9 108.2 . . ?
C2B1 C3B1 H3B9 108.2 . . ?
O3A7 C3A7 C2A7 108.2(9) . . ?
O3A7 C3A7 C4A7 111.5(9) . . ?
C2A7 C3A7 C4A7 109.8(10) . . ?
O3A7 C3A7 H2 109.1 . . ?
C2A7 C3A7 H2 109.1 . . ?
C4A7 C3A7 H2 109.1 . . ?
O4B5 C4B5 C3B5 105.1(10) . . ?
O4B5 C4B5 C5B5 110.4(9) . . ?
C3B5 C4B5 C5B5 110.6(11) . . ?
O4B5 C4B5 H4B5 110.2 . . ?
C3B5 C4B5 H4B5 110.2 . . ?
C5B5 C4B5 H4B5 110.2 . . ?
O2A3 C2A3 C3A3 111.0(10) . . ?
O2A3 C2A3 C1A3 104.0(8) . . ?
C3A3 C2A3 C1A3 109.4(8) . . ?
O2A3 C2A3 H2A3 110.7 . . ?
C3A3 C2A3 H2A3 110.7 . . ?
C1A3 C2A3 H2A3 110.7 . . ?
C2B3 O2B3 C7B3 118.4(16) . . ?
O2A6 C7A6 H7A4 109.5 . . ?
O2A6 C7A6 H7A5 109.5 . . ?
H7A4 C7A6 H7A5 109.5 . . ?
O2A6 C7A6 H7A6 109.5 . . ?
H7A4 C7A6 H7A6 109.5 . . ?
H7A5 C7A6 H7A6 109.5 . . ?
O4B1 C4B1 C3B1 108.1(9) . . ?
O4B1 C4B1 C5B1 108.6(11) . . ?
C3B1 C4B1 C5B1 112.4(9) . . ?
O4B1 C4B1 H4B1 109.2 . . ?
C3B1 C4B1 H4B1 109.2 . . ?
C5B1 C4B1 H4B1 109.2 . . ?
O5B3 C5B3 C6B3 108.0(10) . . ?
O5B3 C5B3 C4B3 106.0(11) . . ?
C6B3 C5B3 C4B3 113.1(10) . . ?
O5B3 C5B3 H5B3 109.9 . . ?
C6B3 C5B3 H5B3 109.9 . . ?
C4B3 C5B3 H5B3 109.9 . . ?
O5B7 C5B7 C6B7 106.7(8) . . ?
O5B7 C5B7 C4B7 108.0(9) . . ?
C6B7 C5B7 C4B7 115.6(9) . . ?
O5B7 C5B7 H5B7 108.8 . . ?
C6B7 C5B7 H5B7 108.8 . . ?
C4B7 C5B7 H5B7 108.8 . . ?
O5A4 C1A4 O4A3 112.9(10) . . ?
O5A4 C1A4 C2A4 109.9(10) . . ?
O4A3 C1A4 C2A4 109.4(9) . . ?
O5A4 C1A4 H1A4 108.2 . . ?
O4A3 C1A4 H1A4 108.2 . . ?
C2A4 C1A4 H1A4 108.2 . . ?
O2B2 C2B2 C1B2 107.9(10) . . ?
O2B2 C2B2 C3B2 111.7(9) . . ?
C1B2 C2B2 C3B2 109.3(9) . . ?
O2B2 C2B2 H2B2 109.3 . . ?
C1B2 C2B2 H2B2 109.3 . . ?
C3B2 C2B2 H2B2 109.3 . . ?
O4A6 C4A6 C5A6 109.9(8) . . ?
O4A6 C4A6 C3A6 106.5(8) . . ?
C5A6 C4A6 C3A6 110.8(10) . . ?
O4A6 C4A6 H4A6 109.9 . . ?
C5A6 C4A6 H4A6 109.9 . . ?
C3A6 C4A6 H4A6 109.9 . . ?
O5B7 C1B7 O4B6 108.5(8) . . ?
O5B7 C1B7 C2B7 111.8(8) . . ?
O4B6 C1B7 C2B7 110.0(8) . . ?
O5B7 C1B7 H1B7 108.9 . . ?
O4B6 C1B7 H1B7 108.9 . . ?
C2B7 C1B7 H1B7 108.9 . . ?
O5A7 C1A7 O4A6 109.8(10) . . ?
O5A7 C1A7 C2A7 110.1(9) . . ?
O4A6 C1A7 C2A7 108.3(8) . . ?
O5A7 C1A7 H1A7 109.5 . . ?
O4A6 C1A7 H1A7 109.5 . . ?
C2A7 C1A7 H1A7 109.5 . . ?
C6B3 O6B3 C8B3 115.2(16) . . ?
O6B2 C6B2 C5B2 110.6(10) . . ?
O6B2 C6B2 H6B1 109.5 . . ?
C5B2 C6B2 H6B1 109.5 . . ?
O6B2 C6B2 H6B2 109.5 . . ?
C5B2 C6B2 H6B2 109.5 . . ?
H6B1 C6B2 H6B2 108.1 . . ?
C2B4 O2B4 C7B4 113.0(16) . . ?
O6B7 C6B7 C5B7 111.1(11) . . ?
O6B7 C6B7 H6B3 109.4 . . ?
C5B7 C6B7 H6B3 109.4 . . ?
O6B7 C6B7 H6B4 109.4 . . ?
C5B7 C6B7 H6B4 109.4 . . ?
H6B3 C6B7 H6B4 108.0 . . ?
C8B1 O6B1 C6B1 113.3(14) . . ?
O2B1 C2B1 C1B1 108.3(10) . . ?
O2B1 C2B1 C3B1 112.8(10) . . ?
C1B1 C2B1 C3B1 109.9(11) . . ?
O2B1 C2B1 H2B1 108.6 . . ?
C1B1 C2B1 H2B1 108.6 . . ?
C3B1 C2B1 H2B1 108.6 . . ?
O4A3 C4A3 C3A3 105.8(9) . . ?
O4A3 C4A3 C5A3 112.1(8) . . ?
C3A3 C4A3 C5A3 111.9(9) . . ?
O4A3 C4A3 H4A3 109.0 . . ?
C3A3 C4A3 H4A3 109.0 . . ?
C5A3 C4A3 H4A3 109.0 . . ?
C5B5 O5B5 C1B5 113.7(10) . . ?
C1B4 O5B4 C5B4 117.1(9) . . ?
O2A4 C2A4 C3A4 111.0(9) . . ?
O2A4 C2A4 C1A4 108.7(10) . . ?
C3A4 C2A4 C1A4 107.9(10) . . ?
O2A4 C2A4 H2A4 109.8 . . ?
C3A4 C2A4 H2A4 109.8 . . ?
C1A4 C2A4 H2A4 109.8 . . ?
O6A3 C6A3 C5A3 109.5(9) . . ?
O6A3 C6A3 H6A7 109.8 . . ?
C5A3 C6A3 H6A7 109.8 . . ?
O6A3 C6A3 H6A8 109.8 . . ?
C5A3 C6A3 H6A8 109.8 . . ?
H6A7 C6A3 H6A8 108.2 . . ?
C3B3 O3B3 H3BX 109.5 . . ?
O5B3 C1B3 O4B2 111.9(11) . . ?
O5B3 C1B3 C2B3 109.6(10) . . ?
O4B2 C1B3 C2B3 109.3(10) . . ?
O5B3 C1B3 H1B3 108.6 . . ?
O4B2 C1B3 H1B3 108.6 . . ?
C2B3 C1B3 H1B3 108.6 . . ?
O2B6 C2B6 C3B6 112.8(11) . . ?
O2B6 C2B6 C1B6 105.5(10) . . ?
C3B6 C2B6 C1B6 110.1(9) . . ?
O2B6 C2B6 H2B6 109.5 . . ?
C3B6 C2B6 H2B6 109.5 . . ?
C1B6 C2B6 H2B6 109.5 . . ?
O5A6 C5A6 C4A6 108.7(8) . . ?
O5A6 C5A6 C6A6 106.9(10) . . ?
C4A6 C5A6 C6A6 117.0(12) . . ?
O5A6 C5A6 H5A6 108.0 . . ?
C4A6 C5A6 H5A6 108.0 . . ?
C6A6 C5A6 H5A6 108.0 . . ?
O3A4 C3A4 C4A4 109.1(9) . . ?
O3A4 C3A4 C2A4 107.8(10) . . ?
C4A4 C3A4 C2A4 112.8(10) . . ?
O3A4 C3A4 H3AZ 109.0 . . ?
C4A4 C3A4 H3AZ 109.0 . . ?
C2A4 C3A4 H3AZ 109.0 . . ?
O5B6 C5B6 C4B6 109.8(9) . . ?
O5B6 C5B6 C6B6 103.5(9) . . ?
C4B6 C5B6 C6B6 110.4(11) . . ?
O5B6 C5B6 H5B6 111.0 . . ?
C4B6 C5B6 H5B6 111.0 . . ?
C6B6 C5B6 H5B6 111.0 . . ?
O4B3 C4B3 C5B3 111.5(11) . . ?
O4B3 C4B3 C3B3 105.4(10) . . ?
C5B3 C4B3 C3B3 110.7(11) . . ?
O4B3 C4B3 H4B3 109.7 . . ?
C5B3 C4B3 H4B3 109.7 . . ?
C3B3 C4B3 H4B3 109.7 . . ?
O4A4 C4A4 C3A4 109.4(9) . . ?
O4A4 C4A4 C5A4 111.0(9) . . ?
C3A4 C4A4 C5A4 112.6(9) . . ?
O4A4 C4A4 H4A4 107.9 . . ?
C3A4 C4A4 H4A4 107.9 . . ?
C5A4 C4A4 H4A4 107.9 . . ?
O4B7 C1B1 O5B1 109.3(9) . . ?
O4B7 C1B1 C2B1 108.3(9) . . ?
O5B1 C1B1 C2B1 111.8(10) . . ?
O4B7 C1B1 H1B1 109.1 . . ?
O5B1 C1B1 H1B1 109.1 . . ?
C2B1 C1B1 H1B1 109.1 . . ?
C7B5 O2B5 C2B5 119.8(14) . . ?
O3B3 C3B3 C2B3 109.8(13) . . ?
O3B3 C3B3 C4B3 110.2(12) . . ?
C2B3 C3B3 C4B3 111.2(10) . . ?
O3B3 C3B3 H3 108.5 . . ?
C2B3 C3B3 H3 108.5 . . ?
C4B3 C3B3 H3 108.5 . . ?
O6B1 C6B1 C5B1 116.2(12) . . ?
O6B1 C6B1 H6B5 108.2 . . ?
C5B1 C6B1 H6B5 108.2 . . ?
O6B1 C6B1 H6B6 108.2 . . ?
C5B1 C6B1 H6B6 108.2 . . ?
H6B5 C6B1 H6B6 107.4 . . ?
O2A1 C7A1 H7A7 109.5 . . ?
O2A1 C7A1 H7A8 109.5 . . ?
H7A7 C7A1 H7A8 109.5 . . ?
O2A1 C7A1 H7A9 109.5 . . ?
H7A7 C7A1 H7A9 109.5 . . ?
H7A8 C7A1 H7A9 109.5 . . ?
O3B6 C3B6 C2B6 109.8(9) . . ?
O3B6 C3B6 C4B6 110.2(10) . . ?
C2B6 C3B6 C4B6 110.7(9) . . ?
O3B6 C3B6 H3BY 108.7 . . ?
C2B6 C3B6 H3BY 108.7 . . ?
C4B6 C3B6 H3BY 108.7 . . ?
O5A4 C5A4 C6A4 106.6(10) . . ?
O5A4 C5A4 C4A4 109.5(10) . . ?
C6A4 C5A4 C4A4 115.6(10) . . ?
O5A4 C5A4 H5A4 108.3 . . ?
C6A4 C5A4 H5A4 108.3 . . ?
C4A4 C5A4 H5A4 108.3 . . ?
O2B1 C7B1 H7B1 109.5 . . ?
O2B1 C7B1 H7B2 109.5 . . ?
H7B1 C7B1 H7B2 109.5 . . ?
O2B1 C7B1 H7B3 109.5 . . ?
H7B1 C7B1 H7B3 109.5 . . ?
H7B2 C7B1 H7B3 109.5 . . ?
O4B4 C1B5 O5B5 111.5(11) . . ?
O4B4 C1B5 C2B5 111.0(12) . . ?
O5B5 C1B5 C2B5 110.1(12) . . ?
O4B4 C1B5 H1B5 108.0 . . ?
O5B5 C1B5 H1B5 108.0 . . ?
C2B5 C1B5 H1B5 108.0 . . ?
C8A4 O6A4 C6A4 116.9(15) . . ?
O4B3 C1B4 O5B4 108.0(10) . . ?
O4B3 C1B4 C2B4 108.8(10) . . ?
O5B4 C1B4 C2B4 110.8(12) . . ?
O4B3 C1B4 H1B4 109.7 . . ?
O5B4 C1B4 H1B4 109.7 . . ?
C2B4 C1B4 H1B4 109.7 . . ?
O6A5 C6A5 C5A5 112.8(11) . . ?
O6A5 C6A5 H6A9 109.0 . . ?
C5A5 C6A5 H6A9 109.0 . . ?
O6A5 C6A5 H6AX 109.0 . . ?
C5A5 C6A5 H6AX 109.0 . . ?
H6A9 C6A5 H6AX 107.8 . . ?
O4B2 C4B2 C3B2 106.6(9) . . ?
O4B2 C4B2 C5B2 110.8(10) . . ?
C3B2 C4B2 C5B2 111.5(11) . . ?
O4B2 C4B2 H4B2 109.3 . . ?
C3B2 C4B2 H4B2 109.3 . . ?
C5B2 C4B2 H4B2 109.3 . . ?
O5B4 C5B4 C6B4 109.8(11) . . ?
O5B4 C5B4 C4B4 109.3(10) . . ?
C6B4 C5B4 C4B4 115.8(14) . . ?
O5B4 C5B4 H5B4 107.2 . . ?
C6B4 C5B4 H5B4 107.2 . . ?
C4B4 C5B4 H5B4 107.2 . . ?
O5B5 C5B5 C6B5 107.7(11) . . ?
O5B5 C5B5 C4B5 108.6(11) . . ?
C6B5 C5B5 C4B5 110.0(12) . . ?
O5B5 C5B5 H5B5 110.1 . . ?
C6B5 C5B5 H5B5 110.1 . . ?
C4B5 C5B5 H5B5 110.1 . . ?
C5A4 C6A4 O6A4 111.1(11) . . ?
C5A4 C6A4 O7A4 103.4(12) . . ?
O6A4 C6A4 O7A4 119.3(12) . . ?
O5B2 C5B2 C6B2 106.3(9) . . ?
O5B2 C5B2 C4B2 108.3(10) . . ?
C6B2 C5B2 C4B2 116.2(13) . . ?
O5B2 C5B2 H5B2 108.6 . . ?
C6B2 C5B2 H5B2 108.6 . . ?
C4B2 C5B2 H5B2 108.6 . . ?
O3B4 C3B4 C2B4 109.0(9) . . ?
O3B4 C3B4 C4B4 109.7(10) . . ?
C2B4 C3B4 C4B4 109.5(10) . . ?
O3B4 C3B4 H3BZ 109.6 . . ?
C2B4 C3B4 H3BZ 109.6 . . ?
C4B4 C3B4 H3BZ 109.6 . . ?
O2B5 C2B5 C1B5 106.4(12) . . ?
O2B5 C2B5 C3B5 112.0(12) . . ?
C1B5 C2B5 C3B5 112.3(10) . . ?
O2B5 C2B5 H2B5 108.7 . . ?
C1B5 C2B5 H2B5 108.7 . . ?
C3B5 C2B5 H2B5 108.7 . . ?
O2A7 C2A7 C3A7 109.9(10) . . ?
O2A7 C2A7 C1A7 108.9(9) . . ?
C3A7 C2A7 C1A7 111.8(9) . . ?
O2A7 C2A7 H2A7 108.7 . . ?
C3A7 C2A7 H2A7 108.7 . . ?
C1A7 C2A7 H2A7 108.7 . . ?
O6B6 C6B6 C5B6 103.0(13) . . ?
O6B6 C6B6 H6B7 111.2 . . ?
C5B6 C6B6 H6B7 111.2 . . ?
O6B6 C6B6 H6B8 111.2 . . ?
C5B6 C6B6 H6B8 111.2 . . ?
H6B7 C6B6 H6B8 109.1 . . ?
O2B3 C2B3 C1B3 113.8(12) . . ?
O2B3 C2B3 C3B3 106.6(10) . . ?
C1B3 C2B3 C3B3 112.6(12) . . ?
O2B3 C2B3 H2B3 107.9 . . ?
C1B3 C2B3 H2B3 107.9 . . ?
C3B3 C2B3 H2B3 107.9 . . ?
O2B6 C7B6 H7B4 109.5 . . ?
O2B6 C7B6 H7B5 109.5 . . ?
H7B4 C7B6 H7B5 109.5 . . ?
O2B6 C7B6 H7B6 109.5 . . ?
H7B4 C7B6 H7B6 109.5 . . ?
H7B5 C7B6 H7B6 109.5 . . ?
O6B3 C6B3 C5B3 111.2(11) . . ?
O6B3 C6B3 H6B9 109.4 . . ?
C5B3 C6B3 H6B9 109.4 . . ?
O6B3 C6B3 H6BX 109.4 . . ?
C5B3 C6B3 H6BX 109.4 . . ?
H6B9 C6B3 H6BX 108.0 . . ?
O2A5 C7A5 H7AX 109.5 . . ?
O2A5 C7A5 H7AY 109.5 . . ?
H7AX C7A5 H7AY 109.5 . . ?
O2A5 C7A5 H7AZ 109.5 . . ?
H7AX C7A5 H7AZ 109.5 . . ?
H7AY C7A5 H7AZ 109.5 . . ?
O2B4 C2B4 C3B4 111.0(11) . . ?
O2B4 C2B4 C1B4 109.1(12) . . ?
C3B4 C2B4 C1B4 109.6(11) . . ?
O2B4 C2B4 H2B4 109.0 . . ?
C3B4 C2B4 H2B4 109.0 . . ?
C1B4 C2B4 H2B4 109.0 . . ?
O6A6 C6A6 C5A6 109.3(14) . . ?
O6A6 C6A6 H6AY 109.8 . . ?
C5A6 C6A6 H6AY 109.8 . . ?
O6A6 C6A6 H6AZ 109.8 . . ?
C5A6 C6A6 H6AZ 109.8 . . ?
H6AY C6A6 H6AZ 108.3 . . ?
O4B4 C4B4 C5B4 110.5(10) . . ?
O4B4 C4B4 C3B4 105.6(9) . . ?
C5B4 C4B4 C3B4 113.5(12) . . ?
O4B4 C4B4 H4B4 109.0 . . ?
C5B4 C4B4 H4B4 109.0 . . ?
C3B4 C4B4 H4B4 109.0 . . ?
O2B7 C7B7 H7B7 109.5 . . ?
O2B7 C7B7 H7B8 109.5 . . ?
H7B7 C7B7 H7B8 109.5 . . ?
O2B7 C7B7 H7B9 109.5 . . ?
H7B7 C7B7 H7B9 109.5 . . ?
H7B8 C7B7 H7B9 109.5 . . ?
O2A7 C7A7 H7AA 109.5 . . ?
O2A7 C7A7 H7AB 109.5 . . ?
H7AA C7A7 H7AB 109.5 . . ?
O2A7 C7A7 H7AC 109.5 . . ?
H7AA C7A7 H7AC 109.5 . . ?
H7AB C7A7 H7AC 109.5 . . ?
C6A6 O6A6 C8A6 107(3) . . ?
O2A3 C7A3 H7AD 109.5 . . ?
O2A3 C7A3 H7AE 109.5 . . ?
H7AD C7A3 H7AE 109.5 . . ?
O2A3 C7A3 H7AF 109.5 . . ?
H7AD C7A3 H7AF 109.5 . . ?
H7AE C7A3 H7AF 109.5 . . ?
O2A4 C7A4 H7AG 109.5 . . ?
O2A4 C7A4 H7AH 109.5 . . ?
H7AG C7A4 H7AH 109.5 . . ?
O2A4 C7A4 H7AI 109.5 . . ?
H7AG C7A4 H7AI 109.5 . . ?
H7AH C7A4 H7AI 109.5 . . ?
O2B2 C7B2 H7BX 109.5 . . ?
O2B2 C7B2 H7BY 109.5 . . ?
H7BX C7B2 H7BY 109.5 . . ?
O2B2 C7B2 H7BZ 109.5 . . ?
H7BX C7B2 H7BZ 109.5 . . ?
H7BY C7B2 H7BZ 109.5 . . ?
O6B5 C6B5 C5B5 115.1(17) . . ?
O6B5 C6B5 H6BY 108.5 . . ?
C5B5 C6B5 H6BY 108.5 . . ?
O6B5 C6B5 H6BZ 108.5 . . ?
C5B5 C6B5 H6BZ 108.5 . . ?
H6BY C6B5 H6BZ 107.5 . . ?
O2B3 C7B3 H7BA 109.5 . . ?
O2B3 C7B3 H7BB 109.5 . . ?
H7BA C7B3 H7BB 109.5 . . ?
O2B3 C7B3 H7BC 109.5 . . ?
H7BA C7B3 H7BC 109.5 . . ?
H7BB C7B3 H7BC 109.5 . . ?
C6B6 O6B6 C8B6 105.8(15) . . ?
O6A1 C8A1 H8A1 109.5 . . ?
O6A1 C8A1 H8A2 109.5 . . ?
H8A1 C8A1 H8A2 109.5 . . ?
O6A1 C8A1 H8A3 109.5 . . ?
H8A1 C8A1 H8A3 109.5 . . ?
H8A2 C8A1 H8A3 109.5 . . ?
O6A2 C8A2 H8A4 109.5 . . ?
O6A2 C8A2 H8A5 109.5 . . ?
H8A4 C8A2 H8A5 109.5 . . ?
O6A2 C8A2 H8A6 109.5 . . ?
H8A4 C8A2 H8A6 109.5 . . ?
H8A5 C8A2 H8A6 109.5 . . ?
O6B7 C8B7 H8B1 109.5 . . ?
O6B7 C8B7 H8B2 109.5 . . ?
H8B1 C8B7 H8B2 109.5 . . ?
O6B7 C8B7 H8B3 109.5 . . ?
H8B1 C8B7 H8B3 109.5 . . ?
H8B2 C8B7 H8B3 109.5 . . ?
O6B2 C9B2 H9B1 109.5 . . ?
O6B2 C9B2 H9B2 109.5 . . ?
H9B1 C9B2 H9B2 109.5 . . ?
O6B2 C9B2 H9B3 109.5 . . ?
H9B1 C9B2 H9B3 109.5 . . ?
H9B2 C9B2 H9B3 109.5 . . ?
O6A7 C8A7 H8A7 109.5 . . ?
O6A7 C8A7 H8A8 109.5 . . ?
H8A7 C8A7 H8A8 109.5 . . ?
O6A7 C8A7 H8A9 109.5 . . ?
H8A7 C8A7 H8A9 109.5 . . ?
H8A8 C8A7 H8A9 109.5 . . ?
O6B1 C8B1 H8B7 109.5 . . ?
O6B1 C8B1 H8B8 109.5 . . ?
H8B7 C8B1 H8B8 109.5 . . ?
O6B1 C8B1 H8B9 109.5 . . ?
H8B7 C8B1 H8B9 109.5 . . ?
H8B8 C8B1 H8B9 109.5 . . ?
O6A5 C8A5 H8AX 109.5 . . ?
O6A5 C8A5 H8AY 109.5 . . ?
H8AX C8A5 H8AY 109.5 . . ?
O6A5 C8A5 H8AZ 109.5 . . ?
H8AX C8A5 H8AZ 109.5 . . ?
H8AY C8A5 H8AZ 109.5 . . ?
O2B5 C7B5 H7BD 109.5 . . ?
O2B5 C7B5 H7BE 109.5 . . ?
H7BD C7B5 H7BE 109.5 . . ?
O2B5 C7B5 H7BF 109.5 . . ?
H7BD C7B5 H7BF 109.5 . . ?
H7BE C7B5 H7BF 109.5 . . ?
O6B6 C8B6 H8BX 109.5 . . ?
O6B6 C8B6 H8BY 109.5 . . ?
H8BX C8B6 H8BY 109.5 . . ?
O6B6 C8B6 H8BZ 109.5 . . ?
H8BX C8B6 H8BZ 109.5 . . ?
H8BY C8B6 H8BZ 109.5 . . ?
O6A3 C8A3 H8AA 109.5 . . ?
O6A3 C8A3 H8AB 109.5 . . ?
H8AA C8A3 H8AB 109.5 . . ?
O6A3 C8A3 H8AC 109.5 . . ?
H8AA C8A3 H8AC 109.5 . . ?
H8AB C8A3 H8AC 109.5 . . ?
O2B4 C7B4 H7BG 109.5 . . ?
O2B4 C7B4 H7BH 109.5 . . ?
H7BG C7B4 H7BH 109.5 . . ?
O2B4 C7B4 H7BI 109.5 . . ?
H7BG C7B4 H7BI 109.5 . . ?
H7BH C7B4 H7BI 109.5 . . ?
O6B3 C8B3 H8BA 109.5 . . ?
O6B3 C8B3 H8BB 109.5 . . ?
H8BA C8B3 H8BB 109.5 . . ?
O6B3 C8B3 H8BC 109.5 . . ?
H8BA C8B3 H8BC 109.5 . . ?
H8BB C8B3 H8BC 109.5 . . ?
O6A4 C8A4 H8AD 109.5 . . ?
O6A4 C8A4 H8AE 109.5 . . ?
H8AD C8A4 H8AE 109.5 . . ?
O6A4 C8A4 H8AF 109.5 . . ?
H8AD C8A4 H8AF 109.5 . . ?
H8AE C8A4 H8AF 109.5 . . ?
C8B5 O6B5 C6B5 99.2(19) . . ?
C3A C2A C1A 113(2) . . ?
C3A C2A C6A 129(3) . . ?
C1A C2A C6A 106(2) . . ?
C3A C2A H2A 101.4 . . ?
C1A C2A H2A 101.4 . . ?
C6A C2A H2A 101.4 . . ?
C1A O1A H1A 109.5 . . ?
O2A C1A O1A 128(2) . . ?
O2A C1A C2A 120(3) . . ?
O1A C1A C2A 112(3) . . ?
C7A C6A C2A 131(3) . . ?
C7A C6A H8 104.5 . . ?
C2A C6A H8 104.5 . . ?
C7A C6A H9 104.5 . . ?
C2A C6A H9 104.5 . . ?
H8 C6A H9 105.7 . . ?
C5A C4A C3A 144(4) . . ?
C5A C4A H4A8 101.0 . . ?
C3A C4A H4A8 101.0 . . ?
C5A C4A H4A9 101.0 . . ?
C3A C4A H4A9 101.0 . . ?
H4A8 C4A H4A9 104.4 . . ?
C4A C3A C2A 112(3) . . ?
C4A C3A H3AA 109.2 . . ?
C2A C3A H3AA 109.2 . . ?
C4A C3A H3AB 109.3 . . ?
C2A C3A H3AB 109.2 . . ?
H3AA C3A H3AB 107.9 . . ?
C7A C8A H8AG 109.5 . . ?
C7A C8A H8AH 109.5 . . ?
H8AG C8A H8AH 109.5 . . ?
C7A C8A H8AI 109.5 . . ?
H8AG C8A H8AI 109.5 . . ?
H8AH C8A H8AI 109.5 . . ?
C6A C7A C8A 113(3) . . ?
C6A C7A H7AJ 109.1 . . ?
C8A C7A H7AJ 109.1 . . ?
C6A C7A H7AK 109.1 . . ?
C8A C7A H7AK 109.1 . . ?
H7AJ C7A H7AK 107.8 . . ?
C4A C5A H5A8 109.5 . . ?
C4A C5A H5A9 109.5 . . ?
H5A8 C5A H5A9 109.5 . . ?
C4A C5A H5AX 109.5 . . ?
H5A8 C5A H5AX 109.5 . . ?
H5A9 C5A H5AX 109.5 . . ?
O3B2 C8B2 H5 109.5 . . ?
O3B2 C8B2 H6 109.5 . . ?
H5 C8B2 H6 109.5 . . ?
O3B2 C8B2 H7 109.5 . . ?
H5 C8B2 H7 109.5 . . ?
H6 C8B2 H7 109.5 . . ?
C9A4 O7A4 C6A4 108(2) . . ?
C1B O1B H1B 109.5 . . ?
O2B C1B O1B 123(2) . . ?
O2B C1B C2B 122(3) . . ?
O1B C1B C2B 114(3) . . ?
C4B C3B C2B 128(3) . . ?
C4B C3B H4 105.2 . . ?
C2B C3B H4 105.2 . . ?
C4B C3B H3BA 105.2 . . ?
C2B C3B H3BA 105.2 . . ?
H4 C3B H3BA 106.0 . . ?
C3B C2B C1B 112(3) . . ?
C3B C2B C6B 129(3) . . ?
C1B C2B C6B 116(3) . . ?
C3B C2B H2B 96.1 . . ?
C1B C2B H2B 96.1 . . ?
C6B C2B H2B 96.1 . . ?
C4B C5B H10 109.5 . . ?
C4B C5B H5B8 109.5 . . ?
H10 C5B H5B8 109.5 . . ?
C4B C5B H5B9 109.5 . . ?
H10 C5B H5B9 109.5 . . ?
H5B8 C5B H5B9 109.5 . . ?
C6B C7B C8B 101(2) . . ?
C6B C7B H7BJ 111.5 . . ?
C8B C7B H7BJ 111.5 . . ?
C6B C7B H7BK 111.5 . . ?
C8B C7B H7BK 111.5 . . ?
H7BJ C7B H7BK 109.3 . . ?
C7B C6B C2B 138(4) . . ?
C7B C6B H6BA 102.6 . . ?
C2B C6B H6BA 102.6 . . ?
C7B C6B H6BB 102.6 . . ?
C2B C6B H6BB 102.6 . . ?
H6BA C6B H6BB 105.0 . . ?
C3B C4B C5B 114(3) . . ?
C3B C4B H4B8 108.6 . . ?
C5B C4B H4B8 108.6 . . ?
C3B C4B H4B9 108.6 . . ?
C5B C4B H4B9 108.6 . . ?
H4B8 C4B H4B9 107.6 . . ?
O7A4 C9A4 H9A1 109.5 . . ?
O7A4 C9A4 H9A2 109.5 . . ?
H9A1 C9A4 H9A2 109.5 . . ?
O7A4 C9A4 H9A3 109.5 . . ?
H9A1 C9A4 H9A3 109.5 . . ?
H9A2 C9A4 H9A3 109.5 . . ?
O7A4 C9A4 H993 120(4) . 1_566 ?
H9A2 C9A4 H993 129.2 . 1_566 ?
H9A3 C9A4 H993 65.0 . 1_566 ?
C7B C8B H8BD 109.5 . . ?
C7B C8B H8BE 109.5 . . ?
H8BD C8B H8BE 109.5 . . ?
C7B C8B H8BF 109.5 . . ?
H8BD C8B H8BF 109.5 . . ?
H8BE C8B H8BF 109.5 . . ?
O6B4 C6B4 O7B4 110.5(19) . . ?
O6B4 C6B4 C5B4 111.9(16) . . ?
O7B4 C6B4 C5B4 105.7(16) . . ?
O6A6 C8A6 H12A 109.5 . . ?
O6A6 C8A6 H12B 109.5 . . ?
H12A C8A6 H12B 109.5 . . ?
O6A6 C8A6 H12C 109.5 . . ?
H12A C8A6 H12C 109.5 . . ?
H12B C8A6 H12C 109.5 . . ?
O6B5 C8B5 H8B4 109.5 . . ?
O6B5 C8B5 H8B5 109.5 . . ?
H8B4 C8B5 H8B5 109.5 . . ?
O6B5 C8B5 H8B6 109.5 . . ?
H8B4 C8B5 H8B6 109.5 . . ?
H8B5 C8B5 H8B6 109.5 . . ?
C6B4 O6B4 C9B4 113(3) . . ?
C6B4 O7B4 C8B4 121(3) . . ?
O7B4 C8B4 H8BG 109.5 . . ?
O7B4 C8B4 H8BH 109.5 . . ?
H8BG C8B4 H8BH 109.5 . . ?
O7B4 C8B4 H8BI 109.5 . . ?
H8BG C8B4 H8BI 109.5 . . ?
H8BH C8B4 H8BI 109.5 . . ?
O6B4 C9B4 C9A4 97(3) . 1_544 ?
O6B4 C9B4 H991 109.5 . . ?
C9A4 C9B4 H991 74.0 1_544 . ?
O6B4 C9B4 H992 109.5 . . ?
C9A4 C9B4 H992 149.6 1_544 . ?
H991 C9B4 H992 109.5 . . ?
O6B4 C9B4 H993 109.5 . . ?
C9A4 C9B4 H993 45.1 1_544 . ?
H991 C9B4 H993 109.5 . . ?
H992 C9B4 H993 109.5 . . ?

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
C1A3 O4A2 C4A2 C3A2 137.1(7) . . . . ?
C1A3 O4A2 C4A2 C5A2 -102.1(8) . . . . ?
O4A2 C4A2 C3A2 O3A2 -61.7(8) . . . . ?
C5A2 C4A2 C3A2 O3A2 176.2(7) . . . . ?
O4A2 C4A2 C3A2 C2A2 178.0(6) . . . . ?
C5A2 C4A2 C3A2 C2A2 56.0(9) . . . . ?
C7A2 O2A2 C2A2 C1A2 136.0(8) . . . . ?
C7A2 O2A2 C2A2 C3A2 -102.5(9) . . . . ?
O3A2 C3A2 C2A2 O2A2 65.0(9) . . . . ?
C4A2 C3A2 C2A2 O2A2 -175.6(6) . . . . ?
O3A2 C3A2 C2A2 C1A2 -174.2(7) . . . . ?
C4A2 C3A2 C2A2 C1A2 -54.8(8) . . . . ?
C1A1 O4A7 C4A7 C5A7 -115.8(10) . . . . ?
C1A1 O4A7 C4A7 C3A7 121.6(10) . . . . ?
C8A1 O6A1 C6A1 C5A1 -174.8(8) . . . . ?
C1A2 O5A2 C5A2 C6A2 -175.8(7) . . . . ?
C1A2 O5A2 C5A2 C4A2 60.3(9) . . . . ?
O4A2 C4A2 C5A2 O5A2 -176.4(7) . . . . ?
C3A2 C4A2 C5A2 O5A2 -57.9(9) . . . . ?
O4A2 C4A2 C5A2 C6A2 63.9(10) . . . . ?
C3A2 C4A2 C5A2 C6A2 -177.6(8) . . . . ?
C4A5 O4A5 C1A6 O5A6 106.4(9) . . . . ?
C4A5 O4A5 C1A6 C2A6 -129.5(9) . . . . ?
C5A6 O5A6 C1A6 O4A5 63.2(12) . . . . ?
C5A6 O5A6 C1A6 C2A6 -60.0(12) . . . . ?
C5A2 O5A2 C1A2 O4A1 60.5(9) . . . . ?
C5A2 O5A2 C1A2 C2A2 -60.9(8) . . . . ?
C4A1 O4A1 C1A2 O5A2 107.8(9) . . . . ?
C4A1 O4A1 C1A2 C2A2 -129.1(9) . . . . ?
O2A2 C2A2 C1A2 O5A2 179.3(6) . . . . ?
C3A2 C2A2 C1A2 O5A2 57.4(9) . . . . ?
O2A2 C2A2 C1A2 O4A1 56.3(9) . . . . ?
C3A2 C2A2 C1A2 O4A1 -65.6(9) . . . . ?
C1A6 O4A5 C4A5 C5A5 -111.8(9) . . . . ?
C1A6 O4A5 C4A5 C3A5 127.7(8) . . . . ?
C1A1 O5A1 C5A1 C4A1 61.2(9) . . . . ?
C1A1 O5A1 C5A1 C6A1 -174.6(8) . . . . ?
O6A1 C6A1 C5A1 O5A1 -69.0(9) . . . . ?
O6A1 C6A1 C5A1 C4A1 52.0(10) . . . . ?
C4A7 O4A7 C1A1 O5A1 100.8(10) . . . . ?
C4A7 O4A7 C1A1 C2A1 -136.4(10) . . . . ?
C5A1 O5A1 C1A1 O4A7 60.7(10) . . . . ?
C5A1 O5A1 C1A1 C2A1 -59.9(10) . . . . ?
O4A5 C1A6 C2A6 O2A6 54.5(10) . . . . ?
O5A6 C1A6 C2A6 O2A6 177.5(8) . . . . ?
O4A5 C1A6 C2A6 C3A6 -66.9(10) . . . . ?
O5A6 C1A6 C2A6 C3A6 56.1(11) . . . . ?
C1A6 C2A6 O2A6 C7A6 145.0(9) . . . . ?
C3A6 C2A6 O2A6 C7A6 -94.3(11) . . . . ?
O2A6 C2A6 C3A6 O3A6 69.8(11) . . . . ?
C1A6 C2A6 C3A6 O3A6 -171.9(9) . . . . ?
O2A6 C2A6 C3A6 C4A6 -171.4(10) . . . . ?
C1A6 C2A6 C3A6 C4A6 -53.2(12) . . . . ?
C1A7 O5A7 C5A7 C6A7 -176.0(10) . . . . ?
C1A7 O5A7 C5A7 C4A7 60.1(11) . . . . ?
O4A7 C4A7 C5A7 O5A7 -171.3(7) . . . . ?
C3A7 C4A7 C5A7 O5A7 -53.2(10) . . . . ?
O4A7 C4A7 C5A7 C6A7 69.9(11) . . . . ?
C3A7 C4A7 C5A7 C6A7 -171.9(9) . . . . ?
C8A2 O6A2 C6A2 C5A2 177.3(9) . . . . ?
O5A2 C5A2 C6A2 O6A2 -71.3(10) . . . . ?
C4A2 C5A2 C6A2 O6A2 49.1(11) . . . . ?
C4A2 O4A2 C1A3 O5A3 107.3(9) . . . . ?
C4A2 O4A2 C1A3 C2A3 -129.5(8) . . . . ?
C5A3 O5A3 C1A3 O4A2 57.4(11) . . . . ?
C5A3 O5A3 C1A3 C2A3 -66.2(10) . . . . ?
C8B2 O3B2 C3B2 C4B2 105.7(15) . . . . ?
C8B2 O3B2 C3B2 C2B2 -134.3(14) . . . . ?
C1A2 O4A1 C4A1 C5A1 -117.7(8) . . . . ?
C1A2 O4A1 C4A1 C3A1 121.1(8) . . . . ?
O5A1 C5A1 C4A1 O4A1 -175.2(7) . . . . ?
C6A1 C5A1 C4A1 O4A1 64.0(9) . . . . ?
O5A1 C5A1 C4A1 C3A1 -57.2(9) . . . . ?
C6A1 C5A1 C4A1 C3A1 -178.0(8) . . . . ?
C1B7 O4B6 C4B6 C5B6 -103.4(10) . . . . ?
C1B7 O4B6 C4B6 C3B6 133.6(10) . . . . ?
C4A4 O4A4 C1A5 O5A5 105.7(12) . . . . ?
C4A4 O4A4 C1A5 C2A5 -133.8(10) . . . . ?
C5A5 O5A5 C1A5 O4A4 61.8(13) . . . . ?
C5A5 O5A5 C1A5 C2A5 -58.8(12) . . . . ?
O4A5 C4A5 C3A5 O3A5 -65.2(9) . . . . ?
C5A5 C4A5 C3A5 O3A5 172.6(9) . . . . ?
O4A5 C4A5 C3A5 C2A5 175.8(7) . . . . ?
C5A5 C4A5 C3A5 C2A5 53.6(11) . . . . ?
O4A1 C4A1 C3A1 O3A1 -68.3(9) . . . . ?
C5A1 C4A1 C3A1 O3A1 172.6(7) . . . . ?
O4A1 C4A1 C3A1 C2A1 171.8(7) . . . . ?
C5A1 C4A1 C3A1 C2A1 52.8(10) . . . . ?
C7B7 O2B7 C2B7 C1B7 94.3(15) . . . . ?
C7B7 O2B7 C2B7 C3B7 -144.9(14) . . . . ?
O3B7 C3B7 C2B7 O2B7 66.8(11) . . . . ?
C4B7 C3B7 C2B7 O2B7 -171.6(8) . . . . ?
O3B7 C3B7 C2B7 C1B7 -172.0(9) . . . . ?
C4B7 C3B7 C2B7 C1B7 -50.3(11) . . . . ?
C1A3 O5A3 C5A3 C6A3 -175.4(8) . . . . ?
C1A3 O5A3 C5A3 C4A3 64.2(10) . . . . ?
C7A1 O2A1 C2A1 C1A1 158.9(10) . . . . ?
C7A1 O2A1 C2A1 C3A1 -80.0(12) . . . . ?
O4A7 C1A1 C2A1 O2A1 53.3(11) . . . . ?
O5A1 C1A1 C2A1 O2A1 174.2(7) . . . . ?
O4A7 C1A1 C2A1 C3A1 -68.9(11) . . . . ?
O5A1 C1A1 C2A1 C3A1 52.0(11) . . . . ?
O3A1 C3A1 C2A1 O2A1 69.0(10) . . . . ?
C4A1 C3A1 C2A1 O2A1 -168.5(8) . . . . ?
O3A1 C3A1 C2A1 C1A1 -170.9(8) . . . . ?
C4A1 C3A1 C2A1 C1A1 -48.4(11) . . . . ?
C4B5 O4B5 C1B6 O5B6 106.3(10) . . . . ?
C4B5 O4B5 C1B6 C2B6 -132.5(9) . . . . ?
C5B6 O5B6 C1B6 O4B5 58.0(12) . . . . ?
C5B6 O5B6 C1B6 C2B6 -64.2(13) . . . . ?
C8A7 O6A7 C6A7 C5A7 -173.1(12) . . . . ?
O5A7 C5A7 C6A7 O6A7 -69.7(13) . . . . ?
C4A7 C5A7 C6A7 O6A7 50.3(12) . . . . ?
C1B1 O5B1 C5B1 C6B1 -173.2(9) . . . . ?
C1B1 O5B1 C5B1 C4B1 61.8(10) . . . . ?
C7A5 O2A5 C2A5 C3A5 -89.4(13) . . . . ?
C7A5 O2A5 C2A5 C1A5 150.7(12) . . . . ?
O3A5 C3A5 C2A5 O2A5 66.2(10) . . . . ?
C4A5 C3A5 C2A5 O2A5 -173.4(8) . . . . ?
O3A5 C3A5 C2A5 C1A5 -176.0(8) . . . . ?
C4A5 C3A5 C2A5 C1A5 -55.7(10) . . . . ?
O4A4 C1A5 C2A5 O2A5 57.7(12) . . . . ?
O5A5 C1A5 C2A5 O2A5 178.9(9) . . . . ?
O4A4 C1A5 C2A5 C3A5 -64.3(11) . . . . ?
O5A5 C1A5 C2A5 C3A5 56.9(11) . . . . ?
C1B1 O4B7 C4B7 C3B7 118.8(10) . . . . ?
C1B1 O4B7 C4B7 C5B7 -117.5(10) . . . . ?
O3B7 C3B7 C4B7 O4B7 -66.3(10) . . . . ?
C2B7 C3B7 C4B7 O4B7 172.5(8) . . . . ?
O3B7 C3B7 C4B7 C5B7 172.4(8) . . . . ?
C2B7 C3B7 C4B7 C5B7 51.2(11) . . . . ?
C4B1 O4B1 C1B2 O5B2 105.1(12) . . . . ?
C4B1 O4B1 C1B2 C2B2 -131.6(11) . . . . ?
C5B2 O5B2 C1B2 O4B1 60.0(12) . . . . ?
C5B2 O5B2 C1B2 C2B2 -62.2(12) . . . . ?
C1A5 O5A5 C5A5 C4A5 57.6(11) . . . . ?
C1A5 O5A5 C5A5 C6A5 178.3(9) . . . . ?
O4A5 C4A5 C5A5 O5A5 -171.1(7) . . . . ?
C3A5 C4A5 C5A5 O5A5 -52.8(11) . . . . ?
O4A5 C4A5 C5A5 C6A5 72.1(12) . . . . ?
C3A5 C4A5 C5A5 C6A5 -169.5(11) . . . . ?
O4A7 C4A7 C3A7 O3A7 -69.2(10) . . . . ?
C5A7 C4A7 C3A7 O3A7 170.5(9) . . . . ?
O4A7 C4A7 C3A7 C2A7 170.9(9) . . . . ?
C5A7 C4A7 C3A7 C2A7 50.5(12) . . . . ?
C1B6 O4B5 C4B5 C3B5 127.9(9) . . . . ?
C1B6 O4B5 C4B5 C5B5 -112.8(10) . . . . ?
O3B5 C3B5 C4B5 O4B5 -64.7(12) . . . . ?
C2B5 C3B5 C4B5 O4B5 173.6(9) . . . . ?
O3B5 C3B5 C4B5 C5B5 176.2(10) . . . . ?
C2B5 C3B5 C4B5 C5B5 54.5(13) . . . . ?
C7A3 O2A3 C2A3 C3A3 -101.1(18) . . . . ?
C7A3 O2A3 C2A3 C1A3 141.3(17) . . . . ?
O3A3 C3A3 C2A3 O2A3 74.2(11) . . . . ?
C4A3 C3A3 C2A3 O2A3 -164.9(8) . . . . ?
O3A3 C3A3 C2A3 C1A3 -171.6(9) . . . . ?
C4A3 C3A3 C2A3 C1A3 -50.7(12) . . . . ?
O4A2 C1A3 C2A3 O2A3 50.7(10) . . . . ?
O5A3 C1A3 C2A3 O2A3 175.9(8) . . . . ?
O4A2 C1A3 C2A3 C3A3 -67.9(10) . . . . ?
O5A3 C1A3 C2A3 C3A3 57.2(11) . . . . ?
C1B2 O4B1 C4B1 C3B1 122.8(10) . . . . ?
C1B2 O4B1 C4B1 C5B1 -114.9(10) . . . . ?
O3B1 C3B1 C4B1 O4B1 -65.1(11) . . . . ?
C2B1 C3B1 C4B1 O4B1 172.3(8) . . . . ?
O3B1 C3B1 C4B1 C5B1 175.0(9) . . . . ?
C2B1 C3B1 C4B1 C5B1 52.4(13) . . . . ?
O5B1 C5B1 C4B1 O4B1 -176.2(8) . . . . ?
C6B1 C5B1 C4B1 O4B1 62.6(12) . . . . ?
O5B1 C5B1 C4B1 C3B1 -56.6(11) . . . . ?
C6B1 C5B1 C4B1 C3B1 -177.8(11) . . . . ?
C1B3 O5B3 C5B3 C6B3 -172.5(10) . . . . ?
C1B3 O5B3 C5B3 C4B3 66.0(12) . . . . ?
C1B7 O5B7 C5B7 C6B7 -176.0(9) . . . . ?
C1B7 O5B7 C5B7 C4B7 59.1(10) . . . . ?
O4B7 C4B7 C5B7 O5B7 -173.8(7) . . . . ?
C3B7 C4B7 C5B7 O5B7 -54.3(10) . . . . ?
O4B7 C4B7 C5B7 C6B7 66.8(11) . . . . ?
C3B7 C4B7 C5B7 C6B7 -173.7(9) . . . . ?
C5A4 O5A4 C1A4 O4A3 58.1(13) . . . . ?
C5A4 O5A4 C1A4 C2A4 -64.3(12) . . . . ?
C4A3 O4A3 C1A4 O5A4 104.8(10) . . . . ?
C4A3 O4A3 C1A4 C2A4 -132.6(9) . . . . ?
C7B2 O2B2 C2B2 C1B2 124.1(13) . . . . ?
C7B2 O2B2 C2B2 C3B2 -115.7(14) . . . . ?
O4B1 C1B2 C2B2 O2B2 53.7(12) . . . . ?
O5B2 C1B2 C2B2 O2B2 177.6(8) . . . . ?
O4B1 C1B2 C2B2 C3B2 -68.0(12) . . . . ?
O5B2 C1B2 C2B2 C3B2 55.9(11) . . . . ?
O3B2 C3B2 C2B2 O2B2 67.6(11) . . . . ?
C4B2 C3B2 C2B2 O2B2 -171.9(9) . . . . ?
O3B2 C3B2 C2B2 C1B2 -173.0(9) . . . . ?
C4B2 C3B2 C2B2 C1B2 -52.6(13) . . . . ?
C1A7 O4A6 C4A6 C5A6 -105.5(11) . . . . ?
C1A7 O4A6 C4A6 C3A6 134.4(10) . . . . ?
O3A6 C3A6 C4A6 O4A6 -65.9(10) . . . . ?
C2A6 C3A6 C4A6 O4A6 174.8(9) . . . . ?
O3A6 C3A6 C4A6 C5A6 174.6(8) . . . . ?
C2A6 C3A6 C4A6 C5A6 55.4(11) . . . . ?
C5B7 O5B7 C1B7 O4B6 59.2(10) . . . . ?
C5B7 O5B7 C1B7 C2B7 -62.2(11) . . . . ?
C4B6 O4B6 C1B7 O5B7 120.4(8) . . . . ?
C4B6 O4B6 C1B7 C2B7 -117.1(9) . . . . ?
O2B7 C2B7 C1B7 O5B7 175.4(8) . . . . ?
C3B7 C2B7 C1B7 O5B7 56.0(11) . . . . ?
O2B7 C2B7 C1B7 O4B6 54.8(11) . . . . ?
C3B7 C2B7 C1B7 O4B6 -64.5(11) . . . . ?
C5A7 O5A7 C1A7 O4A6 57.3(12) . . . . ?
C5A7 O5A7 C1A7 C2A7 -61.8(12) . . . . ?
C4A6 O4A6 C1A7 O5A7 118.3(9) . . . . ?
C4A6 O4A6 C1A7 C2A7 -121.5(9) . . . . ?
C9B2 O6B2 C6B2 C5B2 172.8(10) . . . . ?
C8B7 O6B7 C6B7 C5B7 -178.3(11) . . . . ?
O5B7 C5B7 C6B7 O6B7 -68.1(11) . . . . ?
C4B7 C5B7 C6B7 O6B7 52.0(12) . . . . ?
C7B1 O2B1 C2B1 C1B1 156.9(10) . . . . ?
C7B1 O2B1 C2B1 C3B1 -81.2(12) . . . . ?
O3B1 C3B1 C2B1 O2B1 68.9(11) . . . . ?
C4B1 C3B1 C2B1 O2B1 -168.6(9) . . . . ?
O3B1 C3B1 C2B1 C1B1 -170.1(9) . . . . ?
C4B1 C3B1 C2B1 C1B1 -47.7(13) . . . . ?
C1A4 O4A3 C4A3 C3A3 130.7(10) . . . . ?
C1A4 O4A3 C4A3 C5A3 -107.0(11) . . . . ?
O3A3 C3A3 C4A3 O4A3 -66.2(11) . . . . ?
C2A3 C3A3 C4A3 O4A3 173.9(8) . . . . ?
O3A3 C3A3 C4A3 C5A3 171.4(9) . . . . ?
C2A3 C3A3 C4A3 C5A3 51.4(12) . . . . ?
O5A3 C5A3 C4A3 O4A3 -174.5(8) . . . . ?
C6A3 C5A3 C4A3 O4A3 68.3(12) . . . . ?
O5A3 C5A3 C4A3 C3A3 -55.8(12) . . . . ?
C6A3 C5A3 C4A3 C3A3 -172.9(10) . . . . ?
C7A4 O2A4 C2A4 C3A4 -105.4(16) . . . . ?
C7A4 O2A4 C2A4 C1A4 136.1(15) . . . . ?
O5A4 C1A4 C2A4 O2A4 178.6(9) . . . . ?
O4A3 C1A4 C2A4 O2A4 54.1(12) . . . . ?
O5A4 C1A4 C2A4 C3A4 58.2(12) . . . . ?
O4A3 C1A4 C2A4 C3A4 -66.3(12) . . . . ?
C8A3 O6A3 C6A3 C5A3 -174.5(14) . . . . ?
O5A3 C5A3 C6A3 O6A3 68.4(12) . . . . ?
C4A3 C5A3 C6A3 O6A3 -174.1(10) . . . . ?
C5B3 O5B3 C1B3 O4B2 56.9(13) . . . . ?
C5B3 O5B3 C1B3 C2B3 -64.6(14) . . . . ?
C4B2 O4B2 C1B3 O5B3 106.3(11) . . . . ?
C4B2 O4B2 C1B3 C2B3 -132.0(11) . . . . ?
C7B6 O2B6 C2B6 C3B6 -90.3(15) . . . . ?
C7B6 O2B6 C2B6 C1B6 149.5(12) . . . . ?
O4B5 C1B6 C2B6 O2B6 56.3(12) . . . . ?
O5B6 C1B6 C2B6 O2B6 -179.4(9) . . . . ?
O4B5 C1B6 C2B6 C3B6 -65.6(13) . . . . ?
O5B6 C1B6 C2B6 C3B6 58.7(14) . . . . ?
C1A6 O5A6 C5A6 C4A6 60.2(12) . . . . ?
C1A6 O5A6 C5A6 C6A6 -172.7(11) . . . . ?
O4A6 C4A6 C5A6 O5A6 -175.0(7) . . . . ?
C3A6 C4A6 C5A6 O5A6 -57.5(10) . . . . ?
O4A6 C4A6 C5A6 C6A6 64.0(13) . . . . ?
C3A6 C4A6 C5A6 C6A6 -178.6(11) . . . . ?
O2A4 C2A4 C3A4 O3A4 68.6(13) . . . . ?
C1A4 C2A4 C3A4 O3A4 -172.4(9) . . . . ?
O2A4 C2A4 C3A4 C4A4 -170.8(10) . . . . ?
C1A4 C2A4 C3A4 C4A4 -51.8(14) . . . . ?
C1B6 O5B6 C5B6 C4B6 61.2(13) . . . . ?
C1B6 O5B6 C5B6 C6B6 179.1(11) . . . . ?
O4B6 C4B6 C5B6 O5B6 -171.9(8) . . . . ?
C3B6 C4B6 C5B6 O5B6 -52.4(12) . . . . ?
O4B6 C4B6 C5B6 C6B6 74.6(12) . . . . ?
C3B6 C4B6 C5B6 C6B6 -165.9(10) . . . . ?
C1B4 O4B3 C4B3 C5B3 -115.5(12) . . . . ?
C1B4 O4B3 C4B3 C3B3 124.3(11) . . . . ?
O5B3 C5B3 C4B3 O4B3 -173.0(8) . . . . ?
C6B3 C5B3 C4B3 O4B3 68.9(15) . . . . ?
O5B3 C5B3 C4B3 C3B3 -55.9(13) . . . . ?
C6B3 C5B3 C4B3 C3B3 -174.0(13) . . . . ?
C1A5 O4A4 C4A4 C3A4 111.7(10) . . . . ?
C1A5 O4A4 C4A4 C5A4 -123.5(9) . . . . ?
O3A4 C3A4 C4A4 O4A4 -67.3(12) . . . . ?
C2A4 C3A4 C4A4 O4A4 172.9(10) . . . . ?
O3A4 C3A4 C4A4 C5A4 168.8(10) . . . . ?
C2A4 C3A4 C4A4 C5A4 49.0(15) . . . . ?
C4B7 O4B7 C1B1 O5B1 101.7(10) . . . . ?
C4B7 O4B7 C1B1 C2B1 -136.3(11) . . . . ?
C5B1 O5B1 C1B1 O4B7 58.6(11) . . . . ?
C5B1 O5B1 C1B1 C2B1 -61.3(11) . . . . ?
O2B1 C2B1 C1B1 O4B7 53.3(12) . . . . ?
C3B1 C2B1 C1B1 O4B7 -70.2(13) . . . . ?
O2B1 C2B1 C1B1 O5B1 173.8(9) . . . . ?
C3B1 C2B1 C1B1 O5B1 50.2(12) . . . . ?
O4B3 C4B3 C3B3 O3B3 -67.3(14) . . . . ?
C5B3 C4B3 C3B3 O3B3 171.9(12) . . . . ?
O4B3 C4B3 C3B3 C2B3 170.7(11) . . . . ?
C5B3 C4B3 C3B3 C2B3 49.9(15) . . . . ?
C8B1 O6B1 C6B1 C5B1 -170.3(15) . . . . ?
O5B1 C5B1 C6B1 O6B1 -67.1(14) . . . . ?
C4B1 C5B1 C6B1 O6B1 52.3(16) . . . . ?
O2B6 C2B6 C3B6 O3B6 68.6(14) . . . . ?
C1B6 C2B6 C3B6 O3B6 -174.0(11) . . . . ?
O2B6 C2B6 C3B6 C4B6 -169.5(10) . . . . ?
C1B6 C2B6 C3B6 C4B6 -52.0(15) . . . . ?
O4B6 C4B6 C3B6 O3B6 -67.0(11) . . . . ?
C5B6 C4B6 C3B6 O3B6 171.4(9) . . . . ?
O4B6 C4B6 C3B6 C2B6 171.3(10) . . . . ?
C5B6 C4B6 C3B6 C2B6 49.7(14) . . . . ?
C1A4 O5A4 C5A4 C6A4 -175.8(10) . . . . ?
C1A4 O5A4 C5A4 C4A4 58.5(12) . . . . ?
O4A4 C4A4 C5A4 O5A4 -172.0(8) . . . . ?
C3A4 C4A4 C5A4 O5A4 -49.0(13) . . . . ?
O4A4 C4A4 C5A4 C6A4 67.6(14) . . . . ?
C3A4 C4A4 C5A4 C6A4 -169.4(12) . . . . ?
C4B4 O4B4 C1B5 O5B5 99.2(13) . . . . ?
C4B4 O4B4 C1B5 C2B5 -137.6(11) . . . . ?
C5B5 O5B5 C1B5 O4B4 64.0(17) . . . . ?
C5B5 O5B5 C1B5 C2B5 -59.6(16) . . . . ?
C4B3 O4B3 C1B4 O5B4 102.8(12) . . . . ?
C4B3 O4B3 C1B4 C2B4 -136.9(11) . . . . ?
C5B4 O5B4 C1B4 O4B3 59.9(13) . . . . ?
C5B4 O5B4 C1B4 C2B4 -59.2(14) . . . . ?
C8A5 O6A5 C6A5 C5A5 91.7(17) . . . . ?
O5A5 C5A5 C6A5 O6A5 70.8(14) . . . . ?
C4A5 C5A5 C6A5 O6A5 -168.3(11) . . . . ?
C1B3 O4B2 C4B2 C3B2 143.6(10) . . . . ?
C1B3 O4B2 C4B2 C5B2 -94.9(13) . . . . ?
O3B2 C3B2 C4B2 O4B2 -65.3(12) . . . . ?
C2B2 C3B2 C4B2 O4B2 175.8(9) . . . . ?
O3B2 C3B2 C4B2 C5B2 173.6(9) . . . . ?
C2B2 C3B2 C4B2 C5B2 54.7(13) . . . . ?
C1B4 O5B4 C5B4 C6B4 -177.8(12) . . . . ?
C1B4 O5B4 C5B4 C4B4 54.2(14) . . . . ?
C1B5 O5B5 C5B5 C6B5 179.4(13) . . . . ?
C1B5 O5B5 C5B5 C4B5 60.2(15) . . . . ?
O4B5 C4B5 C5B5 O5B5 -173.0(9) . . . . ?
C3B5 C4B5 C5B5 O5B5 -57.2(13) . . . . ?
O4B5 C4B5 C5B5 C6B5 69.3(14) . . . . ?
C3B5 C4B5 C5B5 C6B5 -174.8(12) . . . . ?
O5A4 C5A4 C6A4 O6A4 69.3(15) . . . . ?
C4A4 C5A4 C6A4 O6A4 -168.7(11) . . . . ?
O5A4 C5A4 C6A4 O7A4 -59.8(13) . . . . ?
C4A4 C5A4 C6A4 O7A4 62.2(15) . . . . ?
C8A4 O6A4 C6A4 C5A4 76(2) . . . . ?
C8A4 O6A4 C6A4 O7A4 -163.8(17) . . . . ?
C1B2 O5B2 C5B2 C6B2 -173.0(9) . . . . ?
C1B2 O5B2 C5B2 C4B2 61.5(13) . . . . ?
O6B2 C6B2 C5B2 O5B2 -68.9(13) . . . . ?
O6B2 C6B2 C5B2 C4B2 51.6(14) . . . . ?
O4B2 C4B2 C5B2 O5B2 -176.5(10) . . . . ?
C3B2 C4B2 C5B2 O5B2 -57.9(13) . . . . ?
O4B2 C4B2 C5B2 C6B2 64.1(14) . . . . ?
C3B2 C4B2 C5B2 C6B2 -177.3(10) . . . . ?
C7B5 O2B5 C2B5 C1B5 155.2(15) . . . . ?
C7B5 O2B5 C2B5 C3B5 -81.7(17) . . . . ?
O4B4 C1B5 C2B5 O2B5 54.6(14) . . . . ?
O5B5 C1B5 C2B5 O2B5 178.6(11) . . . . ?
O4B4 C1B5 C2B5 C3B5 -68.2(14) . . . . ?
O5B5 C1B5 C2B5 C3B5 55.7(15) . . . . ?
O3B5 C3B5 C2B5 O2B5 64.0(13) . . . . ?
C4B5 C3B5 C2B5 O2B5 -173.7(10) . . . . ?
O3B5 C3B5 C2B5 C1B5 -176.4(10) . . . . ?
C4B5 C3B5 C2B5 C1B5 -54.0(13) . . . . ?
C7A7 O2A7 C2A7 C3A7 -133.9(13) . . . . ?
C7A7 O2A7 C2A7 C1A7 103.2(13) . . . . ?
O3A7 C3A7 C2A7 O2A7 66.5(12) . . . . ?
C4A7 C3A7 C2A7 O2A7 -171.6(9) . . . . ?
O3A7 C3A7 C2A7 C1A7 -172.4(10) . . . . ?
C4A7 C3A7 C2A7 C1A7 -50.5(12) . . . . ?
O5A7 C1A7 C2A7 O2A7 178.8(8) . . . . ?
O4A6 C1A7 C2A7 O2A7 58.7(10) . . . . ?
O5A7 C1A7 C2A7 C3A7 57.1(11) . . . . ?
O4A6 C1A7 C2A7 C3A7 -63.0(11) . . . . ?
O5B6 C5B6 C6B6 O6B6 72.8(14) . . . . ?
C4B6 C5B6 C6B6 O6B6 -169.8(11) . . . . ?
C7B3 O2B3 C2B3 C1B3 79.4(18) . . . . ?
C7B3 O2B3 C2B3 C3B3 -155.9(15) . . . . ?
O5B3 C1B3 C2B3 O2B3 174.8(11) . . . . ?
O4B2 C1B3 C2B3 O2B3 51.7(16) . . . . ?
O5B3 C1B3 C2B3 C3B3 53.3(15) . . . . ?
O4B2 C1B3 C2B3 C3B3 -69.7(14) . . . . ?
O3B3 C3B3 C2B3 O2B3 64.9(14) . . . . ?
C4B3 C3B3 C2B3 O2B3 -172.9(11) . . . . ?
O3B3 C3B3 C2B3 C1B3 -169.7(10) . . . . ?
C4B3 C3B3 C2B3 C1B3 -47.4(16) . . . . ?
C8B3 O6B3 C6B3 C5B3 152.8(18) . . . . ?
O5B3 C5B3 C6B3 O6B3 63.3(16) . . . . ?
C4B3 C5B3 C6B3 O6B3 -179.7(12) . . . . ?
C7B4 O2B4 C2B4 C3B4 -131.9(19) . . . . ?
C7B4 O2B4 C2B4 C1B4 107.2(19) . . . . ?
O3B4 C3B4 C2B4 O2B4 65.7(14) . . . . ?
C4B4 C3B4 C2B4 O2B4 -174.3(10) . . . . ?
O3B4 C3B4 C2B4 C1B4 -173.7(11) . . . . ?
C4B4 C3B4 C2B4 C1B4 -53.7(15) . . . . ?
O4B3 C1B4 C2B4 O2B4 60.2(14) . . . . ?
O5B4 C1B4 C2B4 O2B4 178.8(10) . . . . ?
O4B3 C1B4 C2B4 C3B4 -61.5(15) . . . . ?
O5B4 C1B4 C2B4 C3B4 57.0(14) . . . . ?
O5A6 C5A6 C6A6 O6A6 -76.4(16) . . . . ?
C4A6 C5A6 C6A6 O6A6 45.6(17) . . . . ?
C1B5 O4B4 C4B4 C5B4 -121.9(11) . . . . ?
C1B5 O4B4 C4B4 C3B4 114.9(11) . . . . ?
O5B4 C5B4 C4B4 O4B4 -167.9(10) . . . . ?
C6B4 C5B4 C4B4 O4B4 67.5(15) . . . . ?
O5B4 C5B4 C4B4 C3B4 -49.5(14) . . . . ?
C6B4 C5B4 C4B4 C3B4 -174.1(12) . . . . ?
O3B4 C3B4 C4B4 O4B4 -67.5(12) . . . . ?
C2B4 C3B4 C4B4 O4B4 173.0(10) . . . . ?
O3B4 C3B4 C4B4 C5B4 171.3(10) . . . . ?
C2B4 C3B4 C4B4 C5B4 51.7(14) . . . . ?
C5A6 C6A6 O6A6 C8A6 160(3) . . . . ?
O5B5 C5B5 C6B5 O6B5 53(2) . . . . ?
C4B5 C5B5 C6B5 O6B5 171.2(15) . . . . ?
C5B6 C6B6 O6B6 C8B6 178.3(14) . . . . ?
C5B5 C6B5 O6B5 C8B5 71(2) . . . . ?
C3A C2A C1A O2A -67(4) . . . . ?
C6A C2A C1A O2A 80(4) . . . . ?
C3A C2A C1A O1A 115(3) . . . . ?
C6A C2A C1A O1A -98(3) . . . . ?
C3A C2A C6A C7A 176(4) . . . . ?
C1A C2A C6A C7A 37(6) . . . . ?
C5A C4A C3A C2A -85(7) . . . . ?
C1A C2A C3A C4A -78(4) . . . . ?
C6A C2A C3A C4A 145(4) . . . . ?
C2A C6A C7A C8A -170(4) . . . . ?
C5A4 C6A4 O7A4 C9A4 166(2) . . . . ?
O6A4 C6A4 O7A4 C9A4 42(2) . . . . ?
C4B C3B C2B C1B -42(6) . . . . ?
C4B C3B C2B C6B 160(5) . . . . ?
O2B C1B C2B C3B -76(4) . . . . ?
O1B C1B C2B C3B 110(4) . . . . ?
O2B C1B C2B C6B 86(4) . . . . ?
O1B C1B C2B C6B -89(4) . . . . ?
C8B C7B C6B C2B -92(6) . . . . ?
C3B C2B C6B C7B 154(5) . . . . ?
C1B C2B C6B C7B -3(7) . . . . ?
C2B C3B C4B C5B -159(4) . . . . ?
O5B4 C5B4 C6B4 O6B4 -56.8(19) . . . . ?
C4B4 C5B4 C6B4 O6B4 68(2) . . . . ?
O5B4 C5B4 C6B4 O7B4 63.5(17) . . . . ?
C4B4 C5B4 C6B4 O7B4 -172.2(15) . . . . ?
O7B4 C6B4 O6B4 C9B4 58(3) . . . . ?
C5B4 C6B4 O6B4 C9B4 175(2) . . . . ?
O6B4 C6B4 O7B4 C8B4 -54(3) . . . . ?
C5B4 C6B4 O7B4 C8B4 -176(3) . . . . ?
C6B4 O6B4 C9B4 C9A4 105(3) . . . 1_544 ?

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
O3A2 H3A2 O2A3 0.84 2.12 2.835(9) 143.1 . yes
O3A1 H3A1 O2A2 0.84 1.98 2.819(9) 172.5 . yes
O3A5 H3A5 O2A6 0.84 2.14 2.795(13) 134.2 . yes
C2A2 H2A2 O3A5 1.00 2.43 3.272(11) 141.6 1_545 yes
O3B1 H3B1 O4B1 0.84 2.41 2.839(13) 112.3 . yes
O3B1 H3B1 O2B2 0.84 2.03 2.851(9) 165.6 . yes
O3A6 H3A6 O2A7 0.84 2.07 2.833(12) 151.2 . yes
O3A3 H3A4 O2A4 0.84 2.17 2.959(14) 156.8 . yes
O3B5 H3B5 O2B6 0.84 2.06 2.827(15) 150.7 . yes
O3A4 H1 O2A5 0.84 2.12 2.799(13) 137.5 . yes
C6A2 H6A4 O5A3 0.99 2.59 3.273(13) 125.9 . yes
C6A2 H6A4 O6A3 0.99 2.65 3.610(14) 163.8 . yes
O3B4 H3B4 O2B5 0.84 2.05 2.882(14) 172.2 . yes
O3B6 H3B6 O4B6 0.84 2.45 2.856(10) 110.8 . yes
O3B6 H3B6 O2B7 0.84 2.02 2.837(12) 164.5 . yes
C2B7 H2B7 O3A6 1.00 2.51 3.381(14) 145.3 1_545 yes
O3B7 H3B2 O2B1 0.84 2.05 2.886(10) 173.3 . yes
O3A7 H3AY O2A1 0.84 2.14 2.972(12) 168.8 . yes
C3A7 H2 O4W 1.00 2.63 3.347(17) 128.6 . yes
C2B2 H2B2 O3B5 1.00 2.53 3.332(13) 137.2 1_565 yes
C6B2 H6B2 O5B3 0.99 2.40 3.152(15) 132.2 . yes
C6B2 H6B2 O6B3 0.99 2.54 3.482(17) 158.4 . yes
C6A3 H6A7 O5A4 0.99 2.47 3.350(15) 147.8 . yes
C6A3 H6A8 O5B3 0.99 2.63 3.547(15) 154.3 1_556 yes
O3B3 H3BX O2B4 0.84 2.17 2.983(16) 164.5 . yes
C6A5 H6A9 O5A6 0.99 2.51 3.426(18) 153.2 . yes
C2A7 H2A7 O3B6 1.00 2.59 3.491(14) 149.6 1_665 yes
C7B6 H7B4 O3A7 0.98 2.58 3.34(2) 135.1 1_445 yes
C6B3 H6B9 O5B4 0.99 2.54 3.332(15) 137.0 . yes
C6B3 H6B9 O7B4 0.99 2.39 3.29(3) 150.6 . yes
C7A5 H7AX O3A5 0.98 2.39 3.035(17) 122.5 . yes
C2B4 H2B4 O3A4 1.00 2.60 3.563(18) 161.9 1_544 yes
C7A4 H7AG O6A4 0.98 2.34 3.32(2) 177.4 1_455 yes
C6B5 H6BY O5B6 0.99 2.58 3.336(19) 132.7 . yes
C8A1 H8A1 O5A6 0.98 2.61 3.494(12) 150.4 1_545 yes
C8A1 H8A3 O3A2 0.98 2.51 3.488(11) 172.4 1_655 yes
C9B2 H9B2 O5A4 0.98 2.51 3.351(17) 144.2 1_554 yes
C7B5 H7BD O6B5 0.98 2.56 3.54(3) 171.5 1_455 yes
C7B5 H7BF O3B5 0.98 2.37 3.01(3) 121.5 . yes
C8B6 H8BZ O3B5 0.98 2.64 3.30(2) 125.7 1_655 yes
C8A3 H8AA O6A4 0.98 2.64 3.49(3) 146.2 . yes
C8B3 H8BA O7B4 0.98 2.30 2.99(4) 126.2 . yes
O1A H1A O4W 0.84 1.94 2.78(3) 171.5 . yes
O1B H1B O1W 0.84 2.21 3.01(3) 159.2 . yes
C9A4 H9A1 O6B5 0.98 2.34 3.14(5) 137.8 1_566 yes
C8A6 H12B O3A5 0.98 2.65 3.33(6) 127.2 1_655 yes

_refine_diff_density_max         0.833
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.082


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TMAVAL2
_database_code_depnum_ccdc_archive 'CCDC 2095997'
loop_
_audit_author_name
_audit_author_address
'Mino R. Caira'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'hexakis-(2,3,6-tri-O-methyl)-cyclomaltohexaose 2-propylpentanoic acid clathrate hydrate'
_chemical_name_common            
;             
permethylated alpha-cyclodextrin valproic acid hydrate
;
_chemical_melting_point          'decomp. onset 368 K'
_chemical_formula_moiety         
;
(C54 H96 O30), (C8 H16 O2), 1.2 (H2 O)
;
_chemical_formula_sum            'C62 H114.40 O33.20'
_chemical_formula_weight         1391.13

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   15.337(3)
_cell_length_b                   20.728(4)
_cell_length_c                   23.104(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7345(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4866
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      20.29

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             3008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.162
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   '(SADABS-2012/1, Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_source                  'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II Duo diffractometer'
_diffrn_measurement_method       'phi- and omega-scans of 0.50 deg.'
_diffrn_detector_area_resol_mean n/a
_diffrn_reflns_number            67773
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.320
_diffrn_reflns_theta_max         27.243
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16290
_reflns_number_gt                9581
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker 2013, APEX2, v2013.10-0.'
_computing_cell_refinement       'Program SAINT, v8.34A, Bruker AXS'
_computing_data_reduction        'Program SAINT, v8.34A, Bruker AXS'
_computing_structure_solution    'SHELXS (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'POV-Ray in interface X-Seed (LJ Barbour, 1999)'
_computing_publication_material  'PLATON (Spek, 1990)'
_refine_special_details          
; The carboxylic acid group of the valproic acid guest molecule is 
disordered over two orientations, the major component having a s.o.f.
of 0.73. A partial water molecule, disordered over two sites ~1 Angstrom
apart was modelled as two partial atoms with a common (EADP) isotropic 
thermal parameter. The refined s.o.f.s were 0.24 and 0.26 and the 
common U(iso) parameter refined to 0.062 A**2.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)²+0.8167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3088 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(6)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         16290
_refine_ls_number_parameters     863
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O4F O 0.4967(2) 0.30459(16) 0.15075(14) 0.0267(8) Uani 1 1 d . . . . .
O5A O 0.4822(2) 0.24212(16) 0.06712(15) 0.0279(8) Uani 1 1 d . . . . .
O4C O 0.0197(2) 0.28346(16) 0.34357(14) 0.0247(8) Uani 1 1 d . . . . .
O5E O 0.3607(2) 0.23381(16) 0.45772(14) 0.0269(8) Uani 1 1 d . . . . .
O4B O 0.0240(2) 0.27335(16) 0.16030(14) 0.0247(8) Uani 1 1 d . . . . .
O5B O 0.1627(2) 0.22418(15) 0.03810(15) 0.0253(8) Uani 1 1 d . . . . .
O5D O 0.0403(2) 0.22671(16) 0.42968(15) 0.0266(8) Uani 1 1 d . . . . .
O3F O 0.6398(3) 0.3755(2) 0.19785(17) 0.0446(11) Uani 1 1 d . . . . .
O6D O 0.1584(3) 0.11942(16) 0.42987(17) 0.0389(10) Uani 1 1 d . . . . .
O4A O 0.2593(2) 0.30905(16) 0.05797(14) 0.0224(8) Uani 1 1 d . . . . .
O3E O 0.4930(2) 0.39977(18) 0.41204(17) 0.0358(9) Uani 1 1 d . . . . .
O5C O -0.0205(3) 0.18381(17) 0.21468(15) 0.0322(9) Uani 1 1 d . . . . .
O3C O -0.1367(2) 0.33693(17) 0.29696(16) 0.0316(9) Uani 1 1 d . . . . .
O6E O 0.5018(3) 0.15606(17) 0.41872(16) 0.0363(10) Uani 1 1 d . . . . .
O3A O 0.3644(3) 0.41563(16) 0.02811(16) 0.0319(9) Uani 1 1 d . . . . .
O4D O 0.2533(2) 0.31008(16) 0.43651(14) 0.0233(8) Uani 1 1 d . . . . .
O2C O -0.1441(3) 0.3279(2) 0.17524(17) 0.0429(11) Uani 1 1 d . . . . .
O3D O 0.1343(2) 0.41204(16) 0.45658(15) 0.0294(9) Uani 1 1 d . . . . .
O3B O -0.0007(2) 0.37369(17) 0.07833(15) 0.0336(9) Uani 1 1 d . . . . .
O4E O 0.4890(2) 0.29351(17) 0.33399(15) 0.0291(8) Uani 1 1 d . . . . .
O2B O 0.1446(3) 0.39664(16) 0.00722(15) 0.0325(9) Uani 1 1 d . . . . .
C2D C 0.0160(3) 0.3402(2) 0.4336(2) 0.0242(11) Uani 1 1 d . . . . .
H2D H 0.001807 0.335215 0.475579 0.029 Uiso 1 1 calc R U . . .
C1A C 0.5209(3) 0.2980(2) 0.0921(2) 0.0288(12) Uani 1 1 d . . . . .
H1A H 0.585778 0.294390 0.089374 0.035 Uiso 1 1 calc R U . . .
C1D C -0.0047(3) 0.2772(2) 0.4023(2) 0.0256(12) Uani 1 1 d . . . . .
H1D H -0.068818 0.268775 0.404684 0.031 Uiso 1 1 calc R U . . .
O2A O 0.5294(2) 0.41493(18) 0.07970(17) 0.0383(10) Uani 1 1 d . . . . .
O2D O -0.0327(2) 0.39224(17) 0.41062(16) 0.0346(9) Uani 1 1 d . . . . .
C5B C 0.1327(3) 0.2237(2) 0.0975(2) 0.0255(12) Uani 1 1 d . . . . .
H5B H 0.179834 0.241524 0.122754 0.031 Uiso 1 1 calc R U . . .
O6A O 0.3779(3) 0.12655(17) 0.07412(18) 0.0500(12) Uani 1 1 d . . . . .
C4D C 0.1640(3) 0.2981(2) 0.4528(2) 0.0236(11) Uani 1 1 d . . . . .
H4D H 0.158457 0.298442 0.495875 0.028 Uiso 1 1 calc R U . . .
O5F O 0.5565(3) 0.21226(19) 0.28017(16) 0.0378(10) Uani 1 1 d . . . . .
C3A C 0.3936(3) 0.3627(2) 0.0625(2) 0.0254(12) Uani 1 1 d . . . . .
H3A H 0.376954 0.370635 0.103705 0.030 Uiso 1 1 calc R U . . .
C4B C 0.0535(3) 0.2678(2) 0.1014(2) 0.0224(11) Uani 1 1 d . . . . .
H4B H 0.005464 0.250242 0.076809 0.027 Uiso 1 1 calc R U . . .
C5C C 0.0242(4) 0.2058(3) 0.2660(2) 0.0277(12) Uani 1 1 d . . . . .
H5C H 0.078599 0.228890 0.254269 0.033 Uiso 1 1 calc R U . . .
C2C C -0.1134(4) 0.2757(3) 0.2088(2) 0.0341(14) Uani 1 1 d . . . . .
H2C H -0.164195 0.248188 0.220022 0.041 Uiso 1 1 calc R U . . .
C4F C 0.5547(3) 0.2807(3) 0.1938(2) 0.0290(12) Uani 1 1 d . . . . .
H4F H 0.607452 0.262295 0.174454 0.035 Uiso 1 1 calc R U . . .
C3D C 0.1128(3) 0.3536(2) 0.4272(2) 0.0227(11) Uani 1 1 d . . . . .
H3D H 0.127436 0.358072 0.385233 0.027 Uiso 1 1 calc R U . . .
C3B C 0.0764(3) 0.3354(2) 0.0816(2) 0.0230(11) Uani 1 1 d . . . . .
H3B H 0.118095 0.355319 0.109697 0.028 Uiso 1 1 calc R U . . .
C5A C 0.3878(3) 0.2412(2) 0.0692(2) 0.0241(11) Uani 1 1 d . . . . .
H5A H 0.368381 0.238315 0.110395 0.029 Uiso 1 1 calc R U . . .
O6C O 0.1185(3) 0.11566(18) 0.26787(18) 0.0443(11) Uani 1 1 d . . . . .
C2A C 0.4911(4) 0.3570(2) 0.0585(2) 0.0285(12) Uani 1 1 d . . . . .
H2A H 0.507754 0.351465 0.016946 0.034 Uiso 1 1 calc R U . . .
C5E C 0.3925(4) 0.2346(2) 0.3990(2) 0.0274(12) Uani 1 1 d . . . . .
H5E H 0.342997 0.244760 0.372301 0.033 Uiso 1 1 calc R U . . .
O2E O 0.3513(2) 0.40395(16) 0.49356(15) 0.0291(9) Uani 1 1 d . . . . .
O2F O 0.6408(3) 0.3712(2) 0.32052(17) 0.0433(11) Uani 1 1 d . . . . .
C3E C 0.4263(3) 0.3526(2) 0.4128(2) 0.0253(12) Uani 1 1 d . . . . .
H3E H 0.378413 0.366057 0.385947 0.030 Uiso 1 1 calc R U . . .
O6B O 0.0413(3) 0.13172(19) 0.0853(2) 0.0548(13) Uani 1 1 d . . . . .
C5D C 0.1340(3) 0.2326(2) 0.4287(2) 0.0222(11) Uani 1 1 d . . . . .
H5D H 0.154748 0.228247 0.387902 0.027 Uiso 1 1 calc R U . . .
C4C C -0.0332(3) 0.2521(3) 0.3011(2) 0.0264(12) Uani 1 1 d . . . . .
H4C H -0.080432 0.227222 0.320822 0.032 Uiso 1 1 calc R U . . .
C1C C -0.0475(3) 0.2342(3) 0.1771(2) 0.0277(12) Uani 1 1 d . . . . .
H1C H -0.075267 0.215168 0.141835 0.033 Uiso 1 1 calc R U . . .
C1B C 0.1938(3) 0.2861(2) 0.0204(2) 0.0221(11) Uani 1 1 d . . . . .
H1B H 0.217286 0.283373 -0.019880 0.027 Uiso 1 1 calc R U . . .
C4A C 0.3490(3) 0.3016(2) 0.0416(2) 0.0231(11) Uani 1 1 d . . . . .
H4A H 0.353593 0.298559 -0.001455 0.028 Uiso 1 1 calc R U . . .
C3F C 0.5822(4) 0.3368(3) 0.2316(2) 0.0330(14) Uani 1 1 d . . . . .
H3F H 0.529515 0.362875 0.241749 0.040 Uiso 1 1 calc R U . . .
C8C C -0.1378(4) 0.4051(3) 0.2873(3) 0.0433(16) Uani 1 1 d . . . . .
H8C1 H -0.081184 0.423434 0.298038 0.065 Uiso 1 1 calc R U . . .
H8C2 H -0.183706 0.424778 0.310871 0.065 Uiso 1 1 calc R U . . .
H8C3 H -0.149226 0.413668 0.246260 0.065 Uiso 1 1 calc R U . . .
C2B C 0.1178(3) 0.3332(2) 0.0220(2) 0.0236(12) Uani 1 1 d . . . . .
H2B H 0.072850 0.318690 -0.006580 0.028 Uiso 1 1 calc R U . . .
C6D C 0.1673(4) 0.1759(2) 0.4636(2) 0.0272(12) Uani 1 1 d . . . . .
H6D1 H 0.229266 0.182674 0.473874 0.033 Uiso 1 1 calc R U . . .
H6D2 H 0.133319 0.171655 0.499850 0.033 Uiso 1 1 calc R U . . .
C3C C -0.0734(3) 0.3039(3) 0.2633(2) 0.0292(12) Uani 1 1 d . . . . .
H3C H -0.026851 0.335223 0.251866 0.035 Uiso 1 1 calc R U . . .
C1E C 0.3206(3) 0.2928(2) 0.4747(2) 0.0236(12) Uani 1 1 d . . . . .
H1E H 0.296801 0.288464 0.514835 0.028 Uiso 1 1 calc R U . . .
C6A C 0.3622(4) 0.1799(2) 0.0378(2) 0.0274(12) Uani 1 1 d . . . . .
H6A1 H 0.299705 0.181634 0.027250 0.033 Uiso 1 1 calc R U . . .
H6A2 H 0.396696 0.175663 0.001771 0.033 Uiso 1 1 calc R U . . .
C8A C 0.3209(4) 0.4637(3) 0.0614(3) 0.0350(14) Uani 1 1 d . . . . .
H8A1 H 0.263962 0.447348 0.073836 0.053 Uiso 1 1 calc R U . . .
H8A2 H 0.312709 0.502510 0.037759 0.053 Uiso 1 1 calc R U . . .
H8A3 H 0.356111 0.474376 0.095470 0.053 Uiso 1 1 calc R U . . .
C5F C 0.5089(4) 0.2273(3) 0.2282(2) 0.0329(13) Uani 1 1 d . . . . .
H5F H 0.448534 0.241451 0.238513 0.040 Uiso 1 1 calc R U . . .
C8D C 0.1747(4) 0.4581(2) 0.4193(3) 0.0354(14) Uani 1 1 d . . . . .
H8D1 H 0.232227 0.442207 0.407503 0.053 Uiso 1 1 calc R U . . .
H8D2 H 0.181278 0.499173 0.439783 0.053 Uiso 1 1 calc R U . . .
H8D3 H 0.138326 0.464488 0.384860 0.053 Uiso 1 1 calc R U . . .
C9D C 0.1783(5) 0.0640(3) 0.4627(3) 0.0491(18) Uani 1 1 d . . . . .
H9D1 H 0.237817 0.067477 0.477861 0.074 Uiso 1 1 calc R U . . .
H9D2 H 0.173838 0.025617 0.438065 0.074 Uiso 1 1 calc R U . . .
H9D3 H 0.137182 0.060261 0.494983 0.074 Uiso 1 1 calc R U . . .
O6F O 0.4629(4) 0.1142(2) 0.2239(2) 0.0749(18) Uani 1 1 d . . . . .
C8B C -0.0035(4) 0.4256(3) 0.1192(3) 0.0411(15) Uani 1 1 d . . . . .
H8B1 H 0.000690 0.408190 0.158576 0.062 Uiso 1 1 calc R U . . .
H8B2 H -0.058459 0.449192 0.114954 0.062 Uiso 1 1 calc R U . . .
H8B3 H 0.045512 0.454928 0.112163 0.062 Uiso 1 1 calc R U . . .
C8E C 0.4813(4) 0.4484(3) 0.3684(3) 0.0420(16) Uani 1 1 d . . . . .
H8E1 H 0.482024 0.428161 0.330063 0.063 Uiso 1 1 calc R U . . .
H8E2 H 0.528593 0.480003 0.371037 0.063 Uiso 1 1 calc R U . . .
H8E3 H 0.425232 0.470093 0.374349 0.063 Uiso 1 1 calc R U . . .
C2F C 0.6260(4) 0.3146(3) 0.2869(2) 0.0356(14) Uani 1 1 d . . . . .
H2F H 0.683465 0.294557 0.277160 0.043 Uiso 1 1 calc R U . . .
C6C C 0.0488(4) 0.1455(2) 0.2983(2) 0.0328(14) Uani 1 1 d . . . . .
H6C1 H 0.067174 0.156308 0.338203 0.039 Uiso 1 1 calc R U . . .
H6C2 H -0.001767 0.115859 0.300472 0.039 Uiso 1 1 calc R U . . .
C4E C 0.4624(3) 0.2874(3) 0.3933(2) 0.0270(12) Uani 1 1 d . . . . .
H4E H 0.514031 0.275900 0.417658 0.032 Uiso 1 1 calc R U . . .
C2E C 0.3900(4) 0.3456(2) 0.4735(2) 0.0251(12) Uani 1 1 d . . . . .
H2E H 0.438476 0.333273 0.500302 0.030 Uiso 1 1 calc R U . . .
C1F C 0.5692(4) 0.2648(3) 0.3177(2) 0.0347(14) Uani 1 1 d . . . . .
H1F H 0.600154 0.249540 0.353228 0.042 Uiso 1 1 calc R U . . .
C6E C 0.4259(4) 0.1678(3) 0.3856(2) 0.0332(14) Uani 1 1 d . . . . .
H6E1 H 0.380710 0.135395 0.395119 0.040 Uiso 1 1 calc R U . . .
H6E2 H 0.439588 0.164262 0.343877 0.040 Uiso 1 1 calc R U . . .
C9E C 0.5368(5) 0.0933(3) 0.4066(3) 0.0456(16) Uani 1 1 d . . . . .
H9E1 H 0.492245 0.060481 0.414275 0.068 Uiso 1 1 calc R U . . .
H9E2 H 0.587533 0.085463 0.431432 0.068 Uiso 1 1 calc R U . . .
H9E3 H 0.554492 0.091057 0.365923 0.068 Uiso 1 1 calc R U . . .
C7F C 0.6870(4) 0.3584(4) 0.3733(3) 0.0482(18) Uani 1 1 d . . . . .
H7F1 H 0.650753 0.331741 0.398771 0.072 Uiso 1 1 calc R U . . .
H7F2 H 0.700679 0.399198 0.392705 0.072 Uiso 1 1 calc R U . . .
H7F3 H 0.741298 0.335406 0.364504 0.072 Uiso 1 1 calc R U . . .
C6B C 0.1162(4) 0.1549(3) 0.1143(3) 0.0353(14) Uani 1 1 d . . . . .
H6B1 H 0.167347 0.128068 0.103953 0.042 Uiso 1 1 calc R U . . .
H6B2 H 0.107482 0.151906 0.156712 0.042 Uiso 1 1 calc R U . . .
C9A C 0.3620(6) 0.0681(3) 0.0438(3) 0.061(2) Uani 1 1 d . . . . .
H9A1 H 0.373139 0.031381 0.069549 0.092 Uiso 1 1 calc R U . . .
H9A2 H 0.301208 0.066967 0.030839 0.092 Uiso 1 1 calc R U . . .
H9A3 H 0.400783 0.065485 0.010179 0.092 Uiso 1 1 calc R U . . .
C6F C 0.5049(5) 0.1653(3) 0.1938(3) 0.0488(17) Uani 1 1 d . . . . .
H6F1 H 0.473208 0.173456 0.157160 0.059 Uiso 1 1 calc R U . . .
H6F2 H 0.564905 0.151785 0.183778 0.059 Uiso 1 1 calc R U . . .
C7C C -0.1947(4) 0.3086(4) 0.1262(3) 0.055(2) Uani 1 1 d . . . . .
H7C1 H -0.157336 0.285788 0.098564 0.083 Uiso 1 1 calc R U . . .
H7C2 H -0.219690 0.346867 0.107602 0.083 Uiso 1 1 calc R U . . .
H7C3 H -0.241838 0.279947 0.138860 0.083 Uiso 1 1 calc R U . . .
C7A C 0.6097(4) 0.4290(3) 0.0548(3) 0.0428(16) Uani 1 1 d . . . . .
H7A1 H 0.652140 0.395889 0.065890 0.064 Uiso 1 1 calc R U . . .
H7A2 H 0.629768 0.471251 0.068325 0.064 Uiso 1 1 calc R U . . .
H7A3 H 0.603758 0.429716 0.012548 0.064 Uiso 1 1 calc R U . . .
C7D C -0.1051(4) 0.4082(3) 0.4442(3) 0.0498(17) Uani 1 1 d . . . . .
H7D1 H -0.141170 0.369706 0.450039 0.075 Uiso 1 1 calc R U . . .
H7D2 H -0.139297 0.441443 0.424465 0.075 Uiso 1 1 calc R U . . .
H7D3 H -0.085539 0.424552 0.481864 0.075 Uiso 1 1 calc R U . . .
C7E C 0.4075(4) 0.4425(3) 0.5287(3) 0.0383(15) Uani 1 1 d . . . . .
H7E1 H 0.426969 0.417255 0.562132 0.057 Uiso 1 1 calc R U . . .
H7E2 H 0.375834 0.480737 0.542087 0.057 Uiso 1 1 calc R U . . .
H7E3 H 0.458255 0.455940 0.505902 0.057 Uiso 1 1 calc R U . . .
C9F C 0.3738(7) 0.1172(4) 0.2234(3) 0.081(3) Uani 1 1 d . . . . .
H9F1 H 0.354621 0.155699 0.244419 0.121 Uiso 1 1 calc R U . . .
H9F2 H 0.349898 0.078614 0.242132 0.121 Uiso 1 1 calc R U . . .
H9F3 H 0.353202 0.119334 0.183324 0.121 Uiso 1 1 calc R U . . .
C9C C 0.1402(6) 0.0545(3) 0.2912(3) 0.070(2) Uani 1 1 d . . . . .
H9C1 H 0.155936 0.059293 0.332051 0.105 Uiso 1 1 calc R U . . .
H9C2 H 0.189730 0.036417 0.269815 0.105 Uiso 1 1 calc R U . . .
H9C3 H 0.090019 0.025509 0.287729 0.105 Uiso 1 1 calc R U . . .
C8F C 0.6263(6) 0.4431(3) 0.2046(3) 0.065(2) Uani 1 1 d . . . . .
H8F1 H 0.568014 0.454489 0.190521 0.097 Uiso 1 1 calc R U . . .
H8F2 H 0.670295 0.466673 0.182250 0.097 Uiso 1 1 calc R U . . .
H8F3 H 0.631321 0.454590 0.245581 0.097 Uiso 1 1 calc R U . . .
C7B C 0.1431(6) 0.4096(3) -0.0518(3) 0.069(3) Uani 1 1 d . . . . .
H7B1 H 0.187763 0.383720 -0.071262 0.103 Uiso 1 1 calc R U . . .
H7B2 H 0.154903 0.455531 -0.058174 0.103 Uiso 1 1 calc R U . . .
H7B3 H 0.085579 0.398760 -0.067444 0.103 Uiso 1 1 calc R U . . .
C9B C 0.0141(6) 0.0691(4) 0.1046(4) 0.085(3) Uiso 1 1 d . . . . .
H9B1 H 0.065075 0.044525 0.117592 0.128 Uiso 1 1 calc R U . . .
H9B2 H -0.014193 0.046162 0.072572 0.128 Uiso 1 1 calc R U . . .
H9B3 H -0.027121 0.073747 0.136694 0.128 Uiso 1 1 calc R U . . .
C2 C 0.2478(5) 0.5135(3) 0.2344(3) 0.0523(18) Uani 1 1 d . . . A 1
H22 H 0.305984 0.523963 0.250347 0.063 Uiso 0.269(4) 1 calc R U P B 1
H21 H 0.204107 0.523131 0.264790 0.063 Uiso 0.731(4) 1 calc R U P B 1
C6 C 0.2302(5) 0.5574(3) 0.1819(3) 0.060(2) Uani 1 1 d . . . A 1
H6A H 0.272731 0.546455 0.151238 0.072 Uiso 1 1 calc R U . A 1
H6B H 0.171373 0.547381 0.166788 0.072 Uiso 1 1 calc R U . A 1
C4 C 0.2580(7) 0.3955(4) 0.2666(4) 0.088(3) Uani 1 1 d D . . A 1
H4G H 0.213693 0.402736 0.297011 0.106 Uiso 1 1 calc R U . A 1
H4H H 0.315731 0.403544 0.284341 0.106 Uiso 1 1 calc R U . A 1
C5 C 0.2544(6) 0.3257(3) 0.2500(3) 0.076(3) Uani 1 1 d . . . A 1
H5G H 0.204077 0.318297 0.224724 0.114 Uiso 1 1 calc R U . A 1
H5H H 0.248658 0.299273 0.284979 0.114 Uiso 1 1 calc R U . A 1
H5I H 0.308000 0.313902 0.229537 0.114 Uiso 1 1 calc R U . A 1
C3 C 0.2446(6) 0.4443(3) 0.2215(4) 0.078(3) Uani 1 1 d D . . A 1
H3G H 0.288644 0.436152 0.191052 0.094 Uiso 1 1 calc R U . A 1
H3H H 0.186921 0.435672 0.203967 0.094 Uiso 1 1 calc R U . A 1
O1G O 0.4019(4) 0.5324(3) 0.2371(3) 0.0577(11) Uiso 0.731(4) 1 d . U P B 2
H1G H 0.443601 0.545999 0.257275 0.069 Uiso 0.731(4) 1 calc R U P B 2
O2G O 0.3231(4) 0.5571(3) 0.3172(3) 0.0577(11) Uiso 0.731(4) 1 d . U P B 2
C1G C 0.3289(7) 0.5352(5) 0.2676(5) 0.0577(11) Uiso 0.731(4) 1 d . U P B 2
C7 C 0.2353(5) 0.6290(3) 0.1930(3) 0.0539(19) Uani 1 1 d . . . A 1
H7A H 0.291078 0.639616 0.212324 0.065 Uiso 1 1 calc R U . A 1
H7B H 0.186974 0.642392 0.218797 0.065 Uiso 1 1 calc R U . A 1
C8 C 0.2289(5) 0.6649(4) 0.1354(3) 0.060(2) Uani 1 1 d . . . A 1
H8A H 0.279726 0.654522 0.111451 0.090 Uiso 1 1 calc R U . A 1
H8B H 0.227220 0.711500 0.142593 0.090 Uiso 1 1 calc R U . A 1
H8C H 0.175597 0.651779 0.115156 0.090 Uiso 1 1 calc R U . A 1
C1H C 0.180(2) 0.5409(14) 0.2859(12) 0.0577(11) Uiso 0.269(4) 1 d . U P B 2
O2H O 0.2206(12) 0.5699(8) 0.3220(8) 0.0577(11) Uiso 0.269(4) 1 d . U P B 2
H2H H 0.186379 0.583241 0.347704 0.069 Uiso 0.269(4) 1 calc R U P B 2
O3H O 0.1026(12) 0.5244(8) 0.2843(8) 0.0577(11) Uiso 0.269(4) 1 d . U P B 2
O1W O 0.1261(15) 0.6251(10) 0.4112(9) 0.062(4) Uiso 0.243(8) 1 d . . P . .
O2W O 0.1951(14) 0.6321(9) 0.4065(9) 0.062(4) Uiso 0.257(8) 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O4F C1A 1.412(6) . ?
O4F C4F 1.423(6) . ?
O5A C1A 1.424(6) . ?
O5A C5A 1.449(6) . ?
O4C C1D 1.415(6) . ?
O4C C4C 1.429(6) . ?
O5E C1E 1.424(6) . ?
O5E C5E 1.442(6) . ?
O4B C1C 1.419(6) . ?
O4B C4B 1.438(6) . ?
O5B C1B 1.430(6) . ?
O5B C5B 1.448(6) . ?
O5D C1D 1.404(6) . ?
O5D C5D 1.442(6) . ?
O3F C8F 1.424(8) . ?
O3F C3F 1.425(7) . ?
O6D C9D 1.411(6) . ?
O6D C6D 1.413(6) . ?
O4A C1B 1.411(6) . ?
O4A C4A 1.434(6) . ?
O3E C3E 1.415(6) . ?
O3E C8E 1.436(7) . ?
O5C C1C 1.420(6) . ?
O5C C5C 1.444(6) . ?
O3C C3C 1.419(6) . ?
O3C C8C 1.430(7) . ?
O6E C6E 1.414(7) . ?
O6E C9E 1.435(6) . ?
O3A C8A 1.425(6) . ?
O3A C3A 1.426(6) . ?
O4D C1E 1.406(6) . ?
O4D C4D 1.441(6) . ?
O2C C2C 1.411(7) . ?
O2C C7C 1.430(7) . ?
O3D C3D 1.427(6) . ?
O3D C8D 1.428(6) . ?
O3B C3B 1.427(6) . ?
O3B C8B 1.433(6) . ?
O4E C1F 1.418(6) . ?
O4E C4E 1.435(6) . ?
O2B C7B 1.389(7) . ?
O2B C2B 1.420(6) . ?
C2D O2D 1.416(6) . ?
C2D C3D 1.517(7) . ?
C2D C1D 1.525(7) . ?
C2D H2D 1.0000 . ?
C1A C2A 1.518(8) . ?
C1A H1A 1.0000 . ?
C1D H1D 1.0000 . ?
O2A C7A 1.390(7) . ?
O2A C2A 1.424(6) . ?
O2D C7D 1.394(7) . ?
C5B C6B 1.501(7) . ?
C5B C4B 1.522(7) . ?
C5B H5B 1.0000 . ?
O6A C6A 1.409(6) . ?
O6A C9A 1.421(7) . ?
C4D C3D 1.513(7) . ?
C4D C5D 1.538(7) . ?
C4D H4D 1.0000 . ?
O5F C1F 1.406(7) . ?
O5F C5F 1.438(6) . ?
C3A C2A 1.504(7) . ?
C3A C4A 1.518(7) . ?
C3A H3A 1.0000 . ?
C4B C3B 1.515(7) . ?
C4B H4B 1.0000 . ?
C5C C6C 1.504(7) . ?
C5C C4C 1.533(7) . ?
C5C H5C 1.0000 . ?
C2C C3C 1.517(7) . ?
C2C C1C 1.518(8) . ?
C2C H2C 1.0000 . ?
C4F C3F 1.514(7) . ?
C4F C5F 1.534(8) . ?
C4F H4F 1.0000 . ?
C3D H3D 1.0000 . ?
C3B C2B 1.518(7) . ?
C3B H3B 1.0000 . ?
C5A C6A 1.513(7) . ?
C5A C4A 1.525(7) . ?
C5A H5A 1.0000 . ?
O6C C9C 1.417(7) . ?
O6C C6C 1.421(7) . ?
C2A H2A 1.0000 . ?
C5E C6E 1.507(7) . ?
C5E C4E 1.539(7) . ?
C5E H5E 1.0000 . ?
O2E C2E 1.425(6) . ?
O2E C7E 1.428(6) . ?
O2F C2F 1.424(7) . ?
O2F C7F 1.436(7) . ?
C3E C2E 1.517(7) . ?
C3E C4E 1.528(7) . ?
C3E H3E 1.0000 . ?
O6B C6B 1.415(7) . ?
O6B C9B 1.435(9) . ?
C5D C6D 1.514(7) . ?
C5D H5D 1.0000 . ?
C4C C3C 1.516(7) . ?
C4C H4C 1.0000 . ?
C1C H1C 1.0000 . ?
C1B C2B 1.520(7) . ?
C1B H1B 1.0000 . ?
C4A H4A 1.0000 . ?
C3F C2F 1.516(8) . ?
C3F H3F 1.0000 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C2B H2B 1.0000 . ?
C6D H6D1 0.9900 . ?
C6D H6D2 0.9900 . ?
C3C H3C 1.0000 . ?
C1E C2E 1.526(7) . ?
C1E H1E 1.0000 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C5F C6F 1.514(8) . ?
C5F H5F 1.0000 . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
O6F C9F 1.367(10) . ?
O6F C6F 1.422(8) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C8E H8E1 0.9800 . ?
C8E H8E2 0.9800 . ?
C8E H8E3 0.9800 . ?
C2F C1F 1.526(8) . ?
C2F H2F 1.0000 . ?
C6C H6C1 0.9900 . ?
C6C H6C2 0.9900 . ?
C4E H4E 1.0000 . ?
C2E H2E 1.0000 . ?
C1F H1F 1.0000 . ?
C6E H6E1 0.9900 . ?
C6E H6E2 0.9900 . ?
C9E H9E1 0.9800 . ?
C9E H9E2 0.9800 . ?
C9E H9E3 0.9800 . ?
C7F H7F1 0.9800 . ?
C7F H7F2 0.9800 . ?
C7F H7F3 0.9800 . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C6F H6F1 0.9900 . ?
C6F H6F2 0.9900 . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C7E H7E1 0.9800 . ?
C7E H7E2 0.9800 . ?
C7E H7E3 0.9800 . ?
C9F H9F1 0.9800 . ?
C9F H9F2 0.9800 . ?
C9F H9F3 0.9800 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C8F H8F1 0.9800 . ?
C8F H8F2 0.9800 . ?
C8F H8F3 0.9800 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C2 C3 1.464(10) . ?
C2 C6 1.540(9) . ?
C2 H22 0.9900 . ?
C2 H21 0.9900 . ?
C6 C7 1.508(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 C3 1.467(6) . ?
C4 C5 1.496(11) . ?
C4 H4G 0.9900 . ?
C4 H4H 0.9900 . ?
C5 H5G 0.9800 . ?
C5 H5H 0.9800 . ?
C5 H5I 0.9800 . ?
C3 H3G 0.9900 . ?
C3 H3H 0.9900 . ?
O1G C1G 1.324(12) . ?
O1G H1G 0.8400 . ?
O2G C1G 1.237(11) . ?
O2G O2H 1.597(19) . ?
C7 C8 1.529(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1H O2H 1.20(3) . ?
C1H O3H 1.24(3) . ?
O2H H2H 0.8400 . ?

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
C1A O4F C4F 118.2(4) . . ?
C1A O5A C5A 114.5(4) . . ?
C1D O4C C4C 117.8(4) . . ?
C1E O5E C5E 113.4(4) . . ?
C1C O4B C4B 117.1(4) . . ?
C1B O5B C5B 112.5(4) . . ?
C1D O5D C5D 114.8(4) . . ?
C8F O3F C3F 113.8(5) . . ?
C9D O6D C6D 111.0(4) . . ?
C1B O4A C4A 119.0(4) . . ?
C3E O3E C8E 113.7(4) . . ?
C1C O5C C5C 114.1(4) . . ?
C3C O3C C8C 113.5(4) . . ?
C6E O6E C9E 111.0(4) . . ?
C8A O3A C3A 112.6(4) . . ?
C1E O4D C4D 119.4(4) . . ?
C2C O2C C7C 113.7(5) . . ?
C3D O3D C8D 112.4(4) . . ?
C3B O3B C8B 114.0(4) . . ?
C1F O4E C4E 117.6(4) . . ?
C7B O2B C2B 114.2(4) . . ?
O2D C2D C3D 109.9(4) . . ?
O2D C2D C1D 111.4(4) . . ?
C3D C2D C1D 108.4(4) . . ?
O2D C2D H2D 109.0 . . ?
C3D C2D H2D 109.0 . . ?
C1D C2D H2D 109.0 . . ?
O4F C1A O5A 110.9(4) . . ?
O4F C1A C2A 109.5(4) . . ?
O5A C1A C2A 108.9(4) . . ?
O4F C1A H1A 109.2 . . ?
O5A C1A H1A 109.2 . . ?
C2A C1A H1A 109.2 . . ?
O5D C1D O4C 111.7(4) . . ?
O5D C1D C2D 108.8(4) . . ?
O4C C1D C2D 108.7(4) . . ?
O5D C1D H1D 109.2 . . ?
O4C C1D H1D 109.2 . . ?
C2D C1D H1D 109.2 . . ?
C7A O2A C2A 113.6(4) . . ?
C7D O2D C2D 113.1(4) . . ?
O5B C5B C6B 107.8(4) . . ?
O5B C5B C4B 107.9(4) . . ?
C6B C5B C4B 114.9(4) . . ?
O5B C5B H5B 108.7 . . ?
C6B C5B H5B 108.7 . . ?
C4B C5B H5B 108.7 . . ?
C6A O6A C9A 110.3(4) . . ?
O4D C4D C3D 105.2(4) . . ?
O4D C4D C5D 110.0(4) . . ?
C3D C4D C5D 112.0(4) . . ?
O4D C4D H4D 109.8 . . ?
C3D C4D H4D 109.8 . . ?
C5D C4D H4D 109.8 . . ?
C1F O5F C5F 114.6(4) . . ?
O3A C3A C2A 109.8(4) . . ?
O3A C3A C4A 108.9(4) . . ?
C2A C3A C4A 111.3(4) . . ?
O3A C3A H3A 108.9 . . ?
C2A C3A H3A 108.9 . . ?
C4A C3A H3A 108.9 . . ?
O4B C4B C3B 106.5(4) . . ?
O4B C4B C5B 110.8(4) . . ?
C3B C4B C5B 110.6(4) . . ?
O4B C4B H4B 109.6 . . ?
C3B C4B H4B 109.6 . . ?
C5B C4B H4B 109.6 . . ?
O5C C5C C6C 105.3(4) . . ?
O5C C5C C4C 111.1(4) . . ?
C6C C5C C4C 113.8(4) . . ?
O5C C5C H5C 108.8 . . ?
C6C C5C H5C 108.8 . . ?
C4C C5C H5C 108.8 . . ?
O2C C2C C3C 107.2(5) . . ?
O2C C2C C1C 113.1(4) . . ?
C3C C2C C1C 110.5(4) . . ?
O2C C2C H2C 108.7 . . ?
C3C C2C H2C 108.7 . . ?
C1C C2C H2C 108.7 . . ?
O4F C4F C3F 108.1(4) . . ?
O4F C4F C5F 109.1(4) . . ?
C3F C4F C5F 112.5(4) . . ?
O4F C4F H4F 109.0 . . ?
C3F C4F H4F 109.0 . . ?
C5F C4F H4F 109.0 . . ?
O3D C3D C4D 109.8(4) . . ?
O3D C3D C2D 109.7(4) . . ?
C4D C3D C2D 109.3(4) . . ?
O3D C3D H3D 109.3 . . ?
C4D C3D H3D 109.3 . . ?
C2D C3D H3D 109.3 . . ?
O3B C3B C4B 109.8(4) . . ?
O3B C3B C2B 108.3(4) . . ?
C4B C3B C2B 110.1(4) . . ?
O3B C3B H3B 109.5 . . ?
C4B C3B H3B 109.5 . . ?
C2B C3B H3B 109.5 . . ?
O5A C5A C6A 104.8(4) . . ?
O5A C5A C4A 111.4(4) . . ?
C6A C5A C4A 112.8(4) . . ?
O5A C5A H5A 109.2 . . ?
C6A C5A H5A 109.2 . . ?
C4A C5A H5A 109.2 . . ?
C9C O6C C6C 112.2(5) . . ?
O2A C2A C3A 108.8(4) . . ?
O2A C2A C1A 112.3(4) . . ?
C3A C2A C1A 109.4(4) . . ?
O2A C2A H2A 108.8 . . ?
C3A C2A H2A 108.8 . . ?
C1A C2A H2A 108.8 . . ?
O5E C5E C6E 107.3(4) . . ?
O5E C5E C4E 108.8(4) . . ?
C6E C5E C4E 113.5(5) . . ?
O5E C5E H5E 109.0 . . ?
C6E C5E H5E 109.0 . . ?
C4E C5E H5E 109.0 . . ?
C2E O2E C7E 114.1(4) . . ?
C2F O2F C7F 112.8(5) . . ?
O3E C3E C2E 110.0(4) . . ?
O3E C3E C4E 110.2(4) . . ?
C2E C3E C4E 108.6(4) . . ?
O3E C3E H3E 109.3 . . ?
C2E C3E H3E 109.3 . . ?
C4E C3E H3E 109.3 . . ?
C6B O6B C9B 113.3(6) . . ?
O5D C5D C6D 105.2(4) . . ?
O5D C5D C4D 111.6(4) . . ?
C6D C5D C4D 113.1(4) . . ?
O5D C5D H5D 108.9 . . ?
C6D C5D H5D 108.9 . . ?
C4D C5D H5D 108.9 . . ?
O4C C4C C3C 107.8(4) . . ?
O4C C4C C5C 108.8(4) . . ?
C3C C4C C5C 111.9(4) . . ?
O4C C4C H4C 109.5 . . ?
C3C C4C H4C 109.5 . . ?
C5C C4C H4C 109.5 . . ?
O4B C1C O5C 111.3(4) . . ?
O4B C1C C2C 108.8(4) . . ?
O5C C1C C2C 108.4(4) . . ?
O4B C1C H1C 109.4 . . ?
O5C C1C H1C 109.4 . . ?
C2C C1C H1C 109.4 . . ?
O4A C1B O5B 111.4(4) . . ?
O4A C1B C2B 108.4(4) . . ?
O5B C1B C2B 108.3(4) . . ?
O4A C1B H1B 109.6 . . ?
O5B C1B H1B 109.6 . . ?
C2B C1B H1B 109.6 . . ?
O4A C4A C3A 105.0(4) . . ?
O4A C4A C5A 110.7(4) . . ?
C3A C4A C5A 112.2(4) . . ?
O4A C4A H4A 109.6 . . ?
C3A C4A H4A 109.6 . . ?
C5A C4A H4A 109.6 . . ?
O3F C3F C4F 106.8(4) . . ?
O3F C3F C2F 111.0(5) . . ?
C4F C3F C2F 112.2(5) . . ?
O3F C3F H3F 108.9 . . ?
C4F C3F H3F 108.9 . . ?
C2F C3F H3F 108.9 . . ?
O3C C8C H8C1 109.5 . . ?
O3C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
O3C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
O2B C2B C3B 108.1(4) . . ?
O2B C2B C1B 111.5(4) . . ?
C3B C2B C1B 111.1(4) . . ?
O2B C2B H2B 108.7 . . ?
C3B C2B H2B 108.7 . . ?
C1B C2B H2B 108.7 . . ?
O6D C6D C5D 108.5(4) . . ?
O6D C6D H6D1 110.0 . . ?
C5D C6D H6D1 110.0 . . ?
O6D C6D H6D2 110.0 . . ?
C5D C6D H6D2 110.0 . . ?
H6D1 C6D H6D2 108.4 . . ?
O3C C3C C4C 107.7(4) . . ?
O3C C3C C2C 111.4(4) . . ?
C4C C3C C2C 111.7(5) . . ?
O3C C3C H3C 108.7 . . ?
C4C C3C H3C 108.7 . . ?
C2C C3C H3C 108.7 . . ?
O4D C1E O5E 111.3(4) . . ?
O4D C1E C2E 108.6(4) . . ?
O5E C1E C2E 108.0(4) . . ?
O4D C1E H1E 109.7 . . ?
O5E C1E H1E 109.7 . . ?
C2E C1E H1E 109.7 . . ?
O6A C6A C5A 109.2(4) . . ?
O6A C6A H6A1 109.8 . . ?
C5A C6A H6A1 109.8 . . ?
O6A C6A H6A2 109.8 . . ?
C5A C6A H6A2 109.8 . . ?
H6A1 C6A H6A2 108.3 . . ?
O3A C8A H8A1 109.5 . . ?
O3A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O3A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
O5F C5F C6F 106.0(4) . . ?
O5F C5F C4F 110.9(4) . . ?
C6F C5F C4F 111.1(5) . . ?
O5F C5F H5F 109.6 . . ?
C6F C5F H5F 109.6 . . ?
C4F C5F H5F 109.6 . . ?
O3D C8D H8D1 109.5 . . ?
O3D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
O3D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
O6D C9D H9D1 109.5 . . ?
O6D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
O6D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C9F O6F C6F 114.4(6) . . ?
O3B C8B H8B1 109.5 . . ?
O3B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
O3B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
O3E C8E H8E1 109.5 . . ?
O3E C8E H8E2 109.5 . . ?
H8E1 C8E H8E2 109.5 . . ?
O3E C8E H8E3 109.5 . . ?
H8E1 C8E H8E3 109.5 . . ?
H8E2 C8E H8E3 109.5 . . ?
O2F C2F C3F 106.2(5) . . ?
O2F C2F C1F 113.2(5) . . ?
C3F C2F C1F 110.2(5) . . ?
O2F C2F H2F 109.0 . . ?
C3F C2F H2F 109.0 . . ?
C1F C2F H2F 109.0 . . ?
O6C C6C C5C 107.8(4) . . ?
O6C C6C H6C1 110.1 . . ?
C5C C6C H6C1 110.1 . . ?
O6C C6C H6C2 110.1 . . ?
C5C C6C H6C2 110.1 . . ?
H6C1 C6C H6C2 108.5 . . ?
O4E C4E C3E 107.8(4) . . ?
O4E C4E C5E 109.9(4) . . ?
C3E C4E C5E 110.6(4) . . ?
O4E C4E H4E 109.5 . . ?
C3E C4E H4E 109.5 . . ?
C5E C4E H4E 109.5 . . ?
O2E C2E C3E 111.8(4) . . ?
O2E C2E C1E 108.2(4) . . ?
C3E C2E C1E 110.0(4) . . ?
O2E C2E H2E 108.9 . . ?
C3E C2E H2E 108.9 . . ?
C1E C2E H2E 108.9 . . ?
O5F C1F O4E 111.6(4) . . ?
O5F C1F C2F 108.5(4) . . ?
O4E C1F C2F 109.6(4) . . ?
O5F C1F H1F 109.0 . . ?
O4E C1F H1F 109.0 . . ?
C2F C1F H1F 109.0 . . ?
O6E C6E C5E 109.1(4) . . ?
O6E C6E H6E1 109.9 . . ?
C5E C6E H6E1 109.9 . . ?
O6E C6E H6E2 109.9 . . ?
C5E C6E H6E2 109.9 . . ?
H6E1 C6E H6E2 108.3 . . ?
O6E C9E H9E1 109.5 . . ?
O6E C9E H9E2 109.5 . . ?
H9E1 C9E H9E2 109.5 . . ?
O6E C9E H9E3 109.5 . . ?
H9E1 C9E H9E3 109.5 . . ?
H9E2 C9E H9E3 109.5 . . ?
O2F C7F H7F1 109.5 . . ?
O2F C7F H7F2 109.5 . . ?
H7F1 C7F H7F2 109.5 . . ?
O2F C7F H7F3 109.5 . . ?
H7F1 C7F H7F3 109.5 . . ?
H7F2 C7F H7F3 109.5 . . ?
O6B C6B C5B 109.6(5) . . ?
O6B C6B H6B1 109.7 . . ?
C5B C6B H6B1 109.7 . . ?
O6B C6B H6B2 109.7 . . ?
C5B C6B H6B2 109.7 . . ?
H6B1 C6B H6B2 108.2 . . ?
O6A C9A H9A1 109.5 . . ?
O6A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
O6A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
O6F C6F C5F 113.2(6) . . ?
O6F C6F H6F1 108.9 . . ?
C5F C6F H6F1 108.9 . . ?
O6F C6F H6F2 108.9 . . ?
C5F C6F H6F2 108.9 . . ?
H6F1 C6F H6F2 107.8 . . ?
O2C C7C H7C1 109.5 . . ?
O2C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
O2C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
O2A C7A H7A1 109.5 . . ?
O2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
O2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
O2D C7D H7D1 109.5 . . ?
O2D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
O2D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
O2E C7E H7E1 109.5 . . ?
O2E C7E H7E2 109.5 . . ?
H7E1 C7E H7E2 109.5 . . ?
O2E C7E H7E3 109.5 . . ?
H7E1 C7E H7E3 109.5 . . ?
H7E2 C7E H7E3 109.5 . . ?
O6F C9F H9F1 109.5 . . ?
O6F C9F H9F2 109.5 . . ?
H9F1 C9F H9F2 109.5 . . ?
O6F C9F H9F3 109.5 . . ?
H9F1 C9F H9F3 109.5 . . ?
H9F2 C9F H9F3 109.5 . . ?
O6C C9C H9C1 109.5 . . ?
O6C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
O6C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
O3F C8F H8F1 109.5 . . ?
O3F C8F H8F2 109.5 . . ?
H8F1 C8F H8F2 109.5 . . ?
O3F C8F H8F3 109.5 . . ?
H8F1 C8F H8F3 109.5 . . ?
H8F2 C8F H8F3 109.5 . . ?
O2B C7B H7B1 109.5 . . ?
O2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
O2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
O6B C9B H9B1 109.5 . . ?
O6B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
O6B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C3 C2 C6 114.4(6) . . ?
C3 C2 H22 108.7 . . ?
C6 C2 H22 108.7 . . ?
C3 C2 H21 108.7 . . ?
C6 C2 H21 108.7 . . ?
H22 C2 H21 107.6 . . ?
C7 C6 C2 116.1(6) . . ?
C7 C6 H6A 108.3 . . ?
C2 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C2 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C3 C4 C5 118.8(7) . . ?
C3 C4 H4G 107.6 . . ?
C5 C4 H4G 107.6 . . ?
C3 C4 H4H 107.6 . . ?
C5 C4 H4H 107.6 . . ?
H4G C4 H4H 107.1 . . ?
C4 C5 H5G 109.5 . . ?
C4 C5 H5H 109.5 . . ?
H5G C5 H5H 109.5 . . ?
C4 C5 H5I 109.5 . . ?
H5G C5 H5I 109.5 . . ?
H5H C5 H5I 109.5 . . ?
C2 C3 C4 121.8(7) . . ?
C2 C3 H3G 106.9 . . ?
C4 C3 H3G 106.9 . . ?
C2 C3 H3H 106.9 . . ?
C4 C3 H3H 106.9 . . ?
H3G C3 H3H 106.7 . . ?
C1G O1G H1G 109.5 . . ?
C1G O2G O2H 101.3(9) . . ?
O2G C1G O1G 124.8(10) . . ?
C6 C7 C8 109.2(6) . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2H C1H O3H 131(3) . . ?
C1H O2H O2G 112.2(19) . . ?
C1H O2H H2H 109.5 . . ?
O2G O2H H2H 135.9 . . ?

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
C4F O4F C1A O5A 96.4(5) . . . . ?
C4F O4F C1A C2A -143.4(4) . . . . ?
C5A O5A C1A O4F 58.8(6) . . . . ?
C5A O5A C1A C2A -61.8(5) . . . . ?
C5D O5D C1D O4C 58.4(5) . . . . ?
C5D O5D C1D C2D -61.6(5) . . . . ?
C4C O4C C1D O5D 95.3(5) . . . . ?
C4C O4C C1D C2D -144.6(4) . . . . ?
O2D C2D C1D O5D -175.6(4) . . . . ?
C3D C2D C1D O5D 63.4(5) . . . . ?
O2D C2D C1D O4C 62.6(5) . . . . ?
C3D C2D C1D O4C -58.4(5) . . . . ?
C3D C2D O2D C7D -139.3(5) . . . . ?
C1D C2D O2D C7D 100.6(5) . . . . ?
C1B O5B C5B C6B -170.5(4) . . . . ?
C1B O5B C5B C4B 64.9(5) . . . . ?
C1E O4D C4D C3D 145.4(4) . . . . ?
C1E O4D C4D C5D -93.8(5) . . . . ?
C8A O3A C3A C2A -119.2(5) . . . . ?
C8A O3A C3A C4A 118.7(5) . . . . ?
C1C O4B C4B C3B 140.8(4) . . . . ?
C1C O4B C4B C5B -98.8(5) . . . . ?
O5B C5B C4B O4B -175.8(4) . . . . ?
C6B C5B C4B O4B 64.0(6) . . . . ?
O5B C5B C4B C3B -57.8(5) . . . . ?
C6B C5B C4B C3B -178.1(4) . . . . ?
C1C O5C C5C C6C -178.5(4) . . . . ?
C1C O5C C5C C4C 57.9(5) . . . . ?
C7C O2C C2C C3C -171.6(4) . . . . ?
C7C O2C C2C C1C 66.4(6) . . . . ?
C1A O4F C4F C3F 119.1(5) . . . . ?
C1A O4F C4F C5F -118.3(5) . . . . ?
C8D O3D C3D C4D 116.6(5) . . . . ?
C8D O3D C3D C2D -123.3(5) . . . . ?
O4D C4D C3D O3D -68.6(5) . . . . ?
C5D C4D C3D O3D 171.9(4) . . . . ?
O4D C4D C3D C2D 171.0(4) . . . . ?
C5D C4D C3D C2D 51.5(5) . . . . ?
O2D C2D C3D O3D 58.6(5) . . . . ?
C1D C2D C3D O3D -179.4(4) . . . . ?
O2D C2D C3D C4D 179.1(4) . . . . ?
C1D C2D C3D C4D -58.9(5) . . . . ?
C8B O3B C3B C4B 114.1(5) . . . . ?
C8B O3B C3B C2B -125.7(5) . . . . ?
O4B C4B C3B O3B -67.1(5) . . . . ?
C5B C4B C3B O3B 172.4(4) . . . . ?
O4B C4B C3B C2B 173.7(4) . . . . ?
C5B C4B C3B C2B 53.2(5) . . . . ?
C1A O5A C5A C6A 177.1(4) . . . . ?
C1A O5A C5A C4A 54.8(5) . . . . ?
C7A O2A C2A C3A -151.3(5) . . . . ?
C7A O2A C2A C1A 87.4(6) . . . . ?
O3A C3A C2A O2A 60.6(6) . . . . ?
C4A C3A C2A O2A -178.7(4) . . . . ?
O3A C3A C2A C1A -176.4(4) . . . . ?
C4A C3A C2A C1A -55.7(6) . . . . ?
O4F C1A C2A O2A 60.5(5) . . . . ?
O5A C1A C2A O2A -178.1(4) . . . . ?
O4F C1A C2A C3A -60.5(5) . . . . ?
O5A C1A C2A C3A 61.0(5) . . . . ?
C1E O5E C5E C6E -175.3(4) . . . . ?
C1E O5E C5E C4E 61.5(5) . . . . ?
C8E O3E C3E C2E -128.3(5) . . . . ?
C8E O3E C3E C4E 111.9(5) . . . . ?
C1D O5D C5D C6D 176.4(4) . . . . ?
C1D O5D C5D C4D 53.4(5) . . . . ?
O4D C4D C5D O5D -163.8(4) . . . . ?
C3D C4D C5D O5D -47.2(5) . . . . ?
O4D C4D C5D C6D 77.8(5) . . . . ?
C3D C4D C5D C6D -165.6(4) . . . . ?
C1D O4C C4C C3C 115.9(4) . . . . ?
C1D O4C C4C C5C -122.6(4) . . . . ?
O5C C5C C4C O4C -167.1(4) . . . . ?
C6C C5C C4C O4C 74.3(5) . . . . ?
O5C C5C C4C C3C -48.2(6) . . . . ?
C6C C5C C4C C3C -166.8(5) . . . . ?
C4B O4B C1C O5C 108.5(5) . . . . ?
C4B O4B C1C C2C -132.1(4) . . . . ?
C5C O5C C1C O4B 56.4(5) . . . . ?
C5C O5C C1C C2C -63.2(5) . . . . ?
O2C C2C C1C O4B 58.4(6) . . . . ?
C3C C2C C1C O4B -61.8(6) . . . . ?
O2C C2C C1C O5C 179.5(4) . . . . ?
C3C C2C C1C O5C 59.4(6) . . . . ?
C4A O4A C1B O5B 98.6(5) . . . . ?
C4A O4A C1B C2B -142.4(4) . . . . ?
C5B O5B C1B O4A 55.0(5) . . . . ?
C5B O5B C1B C2B -64.2(5) . . . . ?
C1B O4A C4A C3A 142.7(4) . . . . ?
C1B O4A C4A C5A -96.1(5) . . . . ?
O3A C3A C4A O4A -69.4(5) . . . . ?
C2A C3A C4A O4A 169.4(4) . . . . ?
O3A C3A C4A C5A 170.3(4) . . . . ?
C2A C3A C4A C5A 49.1(6) . . . . ?
O5A C5A C4A O4A -163.8(4) . . . . ?
C6A C5A C4A O4A 78.7(5) . . . . ?
O5A C5A C4A C3A -46.9(5) . . . . ?
C6A C5A C4A C3A -164.4(4) . . . . ?
C8F O3F C3F C4F 139.0(5) . . . . ?
C8F O3F C3F C2F -98.5(6) . . . . ?
O4F C4F C3F O3F -72.0(5) . . . . ?
C5F C4F C3F O3F 167.5(4) . . . . ?
O4F C4F C3F C2F 166.2(4) . . . . ?
C5F C4F C3F C2F 45.7(6) . . . . ?
C7B O2B C2B C3B -150.0(6) . . . . ?
C7B O2B C2B C1B 87.6(6) . . . . ?
O3B C3B C2B O2B 64.7(5) . . . . ?
C4B C3B C2B O2B -175.3(4) . . . . ?
O3B C3B C2B C1B -172.6(4) . . . . ?
C4B C3B C2B C1B -52.6(5) . . . . ?
O4A C1B C2B O2B 56.5(5) . . . . ?
O5B C1B C2B O2B 177.5(4) . . . . ?
O4A C1B C2B C3B -64.2(5) . . . . ?
O5B C1B C2B C3B 56.8(5) . . . . ?
C9D O6D C6D C5D -172.7(5) . . . . ?
O5D C5D C6D O6D 74.7(5) . . . . ?
C4D C5D C6D O6D -163.2(4) . . . . ?
C8C O3C C3C C4C 140.4(5) . . . . ?
C8C O3C C3C C2C -96.8(5) . . . . ?
O4C C4C C3C O3C -70.7(5) . . . . ?
C5C C4C C3C O3C 169.8(4) . . . . ?
O4C C4C C3C C2C 166.7(4) . . . . ?
C5C C4C C3C C2C 47.2(6) . . . . ?
O2C C2C C3C O3C 63.1(5) . . . . ?
C1C C2C C3C O3C -173.4(4) . . . . ?
O2C C2C C3C C4C -176.5(4) . . . . ?
C1C C2C C3C C4C -52.9(6) . . . . ?
C4D O4D C1E O5E 101.1(5) . . . . ?
C4D O4D C1E C2E -140.2(4) . . . . ?
C5E O5E C1E O4D 55.1(5) . . . . ?
C5E O5E C1E C2E -64.0(5) . . . . ?
C9A O6A C6A C5A -174.6(5) . . . . ?
O5A C5A C6A O6A 75.8(5) . . . . ?
C4A C5A C6A O6A -162.8(4) . . . . ?
C1F O5F C5F C6F 178.5(5) . . . . ?
C1F O5F C5F C4F 57.8(6) . . . . ?
O4F C4F C5F O5F -166.6(4) . . . . ?
C3F C4F C5F O5F -46.6(6) . . . . ?
O4F C4F C5F C6F 75.8(6) . . . . ?
C3F C4F C5F C6F -164.2(5) . . . . ?
C7F O2F C2F C3F -176.5(4) . . . . ?
C7F O2F C2F C1F 62.5(6) . . . . ?
O3F C3F C2F O2F 66.1(5) . . . . ?
C4F C3F C2F O2F -174.6(4) . . . . ?
O3F C3F C2F C1F -171.0(4) . . . . ?
C4F C3F C2F C1F -51.6(6) . . . . ?
C9C O6C C6C C5C -173.4(5) . . . . ?
O5C C5C C6C O6C 73.1(5) . . . . ?
C4C C5C C6C O6C -165.1(4) . . . . ?
C1F O4E C4E C3E 137.5(4) . . . . ?
C1F O4E C4E C5E -101.9(5) . . . . ?
O3E C3E C4E O4E -64.7(5) . . . . ?
C2E C3E C4E O4E 174.7(4) . . . . ?
O3E C3E C4E C5E 175.1(4) . . . . ?
C2E C3E C4E C5E 54.5(5) . . . . ?
O5E C5E C4E O4E -174.4(4) . . . . ?
C6E C5E C4E O4E 66.2(6) . . . . ?
O5E C5E C4E C3E -55.4(5) . . . . ?
C6E C5E C4E C3E -174.8(4) . . . . ?
C7E O2E C2E C3E -96.7(5) . . . . ?
C7E O2E C2E C1E 142.0(4) . . . . ?
O3E C3E C2E O2E 62.0(5) . . . . ?
C4E C3E C2E O2E -177.3(4) . . . . ?
O3E C3E C2E C1E -177.8(4) . . . . ?
C4E C3E C2E C1E -57.1(5) . . . . ?
O4D C1E C2E O2E 62.4(5) . . . . ?
O5E C1E C2E O2E -176.9(4) . . . . ?
O4D C1E C2E C3E -60.0(5) . . . . ?
O5E C1E C2E C3E 60.8(5) . . . . ?
C5F O5F C1F O4E 56.8(6) . . . . ?
C5F O5F C1F C2F -64.1(6) . . . . ?
C4E O4E C1F O5F 112.2(5) . . . . ?
C4E O4E C1F C2F -127.7(5) . . . . ?
O2F C2F C1F O5F 178.0(4) . . . . ?
C3F C2F C1F O5F 59.2(6) . . . . ?
O2F C2F C1F O4E 56.0(6) . . . . ?
C3F C2F C1F O4E -62.8(6) . . . . ?
C9E O6E C6E C5E -179.0(5) . . . . ?
O5E C5E C6E O6E -68.5(5) . . . . ?
C4E C5E C6E O6E 51.8(6) . . . . ?
C9B O6B C6B C5B -172.3(5) . . . . ?
O5B C5B C6B O6B -71.0(5) . . . . ?
C4B C5B C6B O6B 49.3(6) . . . . ?
C9F O6F C6F C5F 79.3(8) . . . . ?
O5F C5F C6F O6F 59.4(7) . . . . ?
C4F C5F C6F O6F 180.0(5) . . . . ?
C3 C2 C6 C7 -178.4(7) . . . . ?
C6 C2 C3 C4 -178.7(9) . . . . ?
C5 C4 C3 C2 -179.7(8) . . . . ?
O2H O2G C1G O1G 161.6(11) . . . . ?
C2 C6 C7 C8 172.2(6) . . . . ?
O3H C1H O2H O2G 158(3) . . . . ?
C1G O2G O2H C1H 18(2) . . . . ?

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
C2D H2D O6E 1.00 2.45 3.420(6) 163.8 3_456 yes
C2A H2A O6B 1.00 2.44 3.418(7) 165.0 3 yes
C1C H1C O1W 1.00 2.36 3.27(2) 150.9 4_545 yes
C4A H4A O1W 1.00 2.58 3.40(2) 138.4 2_564 yes
C8C H8C3 O2C 0.98 2.42 3.044(8) 121.1 . yes
C2B H2B O5A 1.00 2.34 3.316(6) 164.9 3_455 yes
C6D H6D1 O5E 0.99 2.31 3.204(7) 149.9 . yes
C6A H6A1 O5B 0.99 2.29 3.195(7) 151.0 . yes
C6A H6A2 O3B 0.99 2.64 3.585(7) 160.7 3 yes
C8A H8A1 O2B 0.98 2.61 3.288(7) 126.2 . yes
C6C H6C1 O5D 0.99 2.60 3.474(7) 147.0 . yes
C6C H6C1 O6D 0.99 2.65 3.516(7) 146.0 . yes
C2E H2E O5D 1.00 2.57 3.543(6) 164.7 3_556 yes
C6E H6E2 O5F 0.99 2.52 3.286(7) 133.6 . yes
C7F H7F3 O3C 0.98 2.44 3.259(7) 141.2 1_655 yes
C6B H6B2 O5C 0.99 2.47 3.183(7) 128.9 . yes
C6F H6F1 O5A 0.99 2.52 3.350(8) 140.7 . yes
C6F H6F1 O6A 0.99 2.60 3.476(8) 147.4 . yes
C6F H6F2 O2G^b 0.99 2.61 3.472(9) 145.9 4_645 yes
C7E H7E3 O3E 0.98 2.52 3.125(7) 119.9 . yes
C9F H9F3 O6A 0.98 2.56 3.455(9) 152.6 . yes
C9C H9C1 O6D 0.98 2.58 3.487(9) 153.7 . yes
C8F H8F3 O2F 0.98 2.45 3.073(8) 121.1 . yes
C7B H7B1 O2W 0.98 1.90 2.80(2) 151.8 2_564 yes
C9B H9B3 O3H^b 0.98 2.39 3.26(2) 148.0 4_545 yes
O1G^b H1G^b O6F 0.84 2.06 2.825(9) 151.3 4_655 yes
O2H^b H2H^b O1W 0.84 1.94 2.77(3) 168.8 . yes
O2H^b H2H^b O2W 0.84 1.70 2.37(3) 135.4 . yes

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.059



_exptl_crystal_recrystallization_method 'Co-precipitation and slow evaporation'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NUGAM2
_database_code_depnum_ccdc_archive 'CCDC 2095974'
loop_
_audit_author_name
_audit_author_address
'Mino R. Caira'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
tris(cyclooctylamylose) tetrakis(2-propylpentanoic acid) clathrate hydrate
;
_chemical_name_common            
;
tris(gamma-cyclodextrin) tetrakis(valproic acid) clathrate hydrate
;
_chemical_melting_point          'decomp.538.5 K'
_chemical_formula_moiety         
;
3(C48 H80 O40), 4(C8 H16 O2), 49(H2 O)
;
_chemical_formula_sum            'C176 H402 O177'
_chemical_formula_weight         5350.95

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_H-M_alt        'P 4 21 2'
_space_group_name_Hall           'P 4ab 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z'
'-x, -y, z'
'y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   23.745(4)
_cell_length_b                   23.745(4)
_cell_length_c                   23.100(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13025(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9588
_cell_measurement_theta_min      2.426
_cell_measurement_theta_max      24.645

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             5748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.123
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   '(SADABS-2012/1, Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II Duo diffractometer'
_diffrn_measurement_method       'phi- and omega-scans of 0.80 deg.'
_diffrn_detector_area_resol_mean n/a
_diffrn_reflns_number            149732
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.230
_diffrn_reflns_theta_max         25.558
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12162
_reflns_number_gt                10116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker 2013, APEX2, v2013.10-0.'
_computing_cell_refinement       'Program SAINT, v8.34A, Bruker AXS'
_computing_data_reduction        'Program SAINT, v8.34A, Bruker AXS'
_computing_structure_solution    'SHELXS (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'POV-Ray in interface X-Seed (LJ Barbour, 1999)'
_computing_publication_material  'PLATON (Spek, 1990)'
_refine_special_details          
;
The valproic acid guest molecules are severely disordered and could not be modelled.
Most of the water molecules located in difference electron-density maps had s.o.f.s 
less than unity. The correct complex formula was unequivocally determined from TGA
results (yielding the water content) and 1H NMR spectroscopy of complex crystals 
dissolved in DMSO-d6 (yielding the host-guest ratio of 3:4)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3375 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(8)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         12162
_refine_ls_number_parameters     655
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.1431
_refine_ls_wR_factor_ref         0.4101
_refine_ls_wR_factor_gt          0.4024
_refine_ls_goodness_of_fit_ref   1.730
_refine_ls_restrained_S_all      1.730
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
O30 O 0.6176(5) 0.3299(5) 0.4535(5) 0.086(3) Uiso 1 1 d . . . . .
O31 O 0.5927(8) 0.4170(8) 0.1693(8) 0.142(5) Uiso 1 1 d . . . . .
O32 O 0.5642(10) 0.4125(10) 0.3868(10) 0.179(8) Uiso 1 1 d . . . . .
O33 O 0.5415(13) 0.3992(13) 1.0503(14) 0.223(11) Uiso 1 1 d . . . . .
C1A C 0.2641(4) 0.1717(5) 0.9508(4) 0.042(2) Uani 1 1 d . . . . .
H1A H 0.223469 0.172358 0.957914 0.051 Uiso 1 1 calc R U . . .
O2A O 0.2513(3) 0.1815(3) 0.8476(3) 0.0436(14) Uani 1 1 d . . . . .
H2A H 0.230791 0.204436 0.831457 0.052 Uiso 1 1 calc R U . . .
C2A C 0.2754(4) 0.2067(4) 0.8988(3) 0.0383(19) Uani 1 1 d . . . . .
H7 H 0.258746 0.244032 0.904491 0.046 Uiso 1 1 calc R U . . .
O3A O 0.3488(3) 0.2524(3) 0.8446(3) 0.0506(17) Uani 1 1 d . . . . .
H3A H 0.382564 0.259354 0.843206 0.061 Uiso 1 1 calc R U . . .
C3A C 0.3379(4) 0.2130(5) 0.8907(3) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.353828 0.176383 0.880151 0.053 Uiso 1 1 calc R U . . .
O4A O 0.4247(3) 0.2360(3) 0.9372(3) 0.0437(15) Uani 1 1 d . . . . .
C4A C 0.3672(4) 0.2342(4) 0.9461(3) 0.0372(19) Uani 1 1 d . . . . .
H4A H 0.353554 0.272090 0.955151 0.045 Uiso 1 1 calc R U . . .
O5A O 0.2912(3) 0.1911(3) 1.0012(2) 0.0424(15) Uani 1 1 d . . . . .
C5A C 0.3511(4) 0.1939(5) 0.9957(3) 0.043(2) Uani 1 1 d . . . . .
H5A H 0.365560 0.156261 0.986789 0.052 Uiso 1 1 calc R U . . .
O6A O 0.3607(4) 0.2716(4) 1.0640(4) 0.060(3) Uiso 0.81(2) 1 d . . P . .
H6A H 0.373480 0.281329 1.095420 0.072 Uiso 0.81(2) 1 calc R U P . .
C6A C 0.3742(5) 0.2125(5) 1.0538(4) 0.056(3) Uani 1 1 d D . . . .
C1B C 0.4507(5) 0.2881(4) 0.9503(4) 0.046(2) Uani 1 1 d . . . . .
H1B H 0.421831 0.316830 0.957032 0.056 Uiso 1 1 calc R U . . .
O2B O 0.4539(3) 0.3044(4) 0.8466(3) 0.0554(18) Uani 1 1 d . . . . .
H2B H 0.443896 0.336507 0.838436 0.066 Uiso 1 1 calc R U . . .
C2B C 0.4880(4) 0.3057(5) 0.8982(4) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.502829 0.343726 0.904330 0.058 Uiso 1 1 calc R U . . .
O3B O 0.5705(3) 0.2860(4) 0.8424(3) 0.060(2) Uani 1 1 d D . . . .
H3B H 0.602461 0.272958 0.844214 0.072 Uiso 1 1 calc R U . . .
C3B C 0.5369(4) 0.2641(5) 0.8900(4) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.522284 0.226684 0.880198 0.055 Uiso 1 1 calc R U . . .
O4B O 0.6135(3) 0.2199(3) 0.9364(3) 0.0429(15) Uani 1 1 d . . . . .
C4B C 0.5698(4) 0.2616(5) 0.9458(4) 0.049(2) Uani 1 1 d . . . . .
H4B H 0.586920 0.298307 0.953687 0.059 Uiso 1 1 calc R U . . .
O5B O 0.4859(3) 0.2834(4) 1.0001(3) 0.0569(19) Uani 1 1 d . . . . .
C5B C 0.5324(4) 0.2451(5) 0.9953(3) 0.042(2) Uani 1 1 d . . . . .
H5B H 0.517246 0.207518 0.987064 0.051 Uiso 1 1 calc R U . . .
O6B O 0.5906(4) 0.2935(4) 1.0612(4) 0.079(2) Uiso 1 1 d . . . . .
H6B H 0.567164 0.318846 1.061825 0.095 Uiso 1 1 calc R U . . .
C6B C 0.5638(6) 0.2423(6) 1.0536(4) 0.069(4) Uani 1 1 d . . . . .
H1 H 0.537349 0.235640 1.084901 0.083 Uiso 1 1 calc R U . . .
H2 H 0.591075 0.211926 1.053231 0.083 Uiso 1 1 calc R U . . .
C1C C 0.6395(4) 0.2529(4) 0.6255(4) 0.045(2) Uani 1 1 d . . . . .
H1C H 0.676385 0.269597 0.617222 0.054 Uiso 1 1 calc R U . . .
O2C O 0.6468(4) 0.2795(3) 0.7274(3) 0.0570(19) Uani 1 1 d . . . . .
H2C H 0.642354 0.248173 0.741609 0.068 Uiso 1 1 calc R U . . .
C2C C 0.6145(4) 0.2838(5) 0.6754(4) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.612101 0.323730 0.664872 0.057 Uiso 1 1 calc R U . . .
O3C O 0.5255(4) 0.2959(4) 0.7300(3) 0.066(2) Uani 1 1 d D . . . .
H3C H 0.546159 0.299653 0.758189 0.079 Uiso 1 1 calc DR U . . .
C3C C 0.5528(4) 0.2620(5) 0.6876(4) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.553187 0.222363 0.699277 0.058 Uiso 1 1 calc R U . . .
O4C O 0.4652(3) 0.2447(4) 0.6419(3) 0.057(2) Uani 1 1 d . . . . .
C4C C 0.5196(4) 0.2700(5) 0.6311(3) 0.054(3) Uani 1 1 d . . . . .
H4C H 0.516201 0.309816 0.620589 0.065 Uiso 1 1 calc R U . . .
O5C O 0.6069(3) 0.2572(3) 0.5761(3) 0.0479(16) Uani 1 1 d . . . . .
C5C C 0.5504(5) 0.2357(5) 0.5838(4) 0.051(2) Uani 1 1 d . . . . .
H5C H 0.552110 0.195987 0.595322 0.061 Uiso 1 1 calc R U . . .
O6C O 0.5184(5) 0.2976(7) 0.5068(4) 0.112(5) Uani 1 1 d . . . . .
H6C H 0.546277 0.305724 0.487550 0.134 Uiso 1 1 calc R U . . .
C6C C 0.5216(6) 0.2407(10) 0.5239(5) 0.108(8) Uani 1 1 d . . . . .
H6C1 H 0.542910 0.219487 0.495429 0.130 Uiso 1 1 calc R U . . .
H6C2 H 0.483970 0.224827 0.525809 0.130 Uiso 1 1 calc R U . . .
C1D C 0.4208(6) 0.2795(7) 0.6269(4) 0.072(4) Uani 1 1 d . . . . .
H1D H 0.435087 0.317688 0.620163 0.086 Uiso 1 1 calc R U . . .
O2D O 0.4053(3) 0.3024(4) 0.7288(3) 0.060(2) Uani 1 1 d . . . . .
H2D H 0.438789 0.293954 0.727811 0.072 Uiso 1 1 calc DR U . . .
C2D C 0.3779(5) 0.2809(7) 0.6788(5) 0.070(4) Uani 1 1 d . . . . .
H13 H 0.345833 0.305004 0.668901 0.084 Uiso 1 1 calc R U . . .
O3D O 0.3139(3) 0.2222(4) 0.7336(3) 0.0533(18) Uani 1 1 d . . . . .
H3D H 0.283433 0.213974 0.719199 0.064 Uiso 1 1 calc R U . . .
C3D C 0.3575(4) 0.2210(5) 0.6888(4) 0.050(3) Uani 1 1 d . . . . .
H14 H 0.388327 0.195133 0.698273 0.061 Uiso 1 1 calc R U . . .
O4D O 0.3038(3) 0.1480(4) 0.6412(3) 0.0523(18) Uani 1 1 d . . . . .
C4D C 0.3259(5) 0.2037(5) 0.6323(4) 0.054(3) Uani 1 1 d . . . . .
H4D H 0.295201 0.230234 0.624244 0.065 Uiso 1 1 calc R U . . .
O5D O 0.3921(4) 0.2607(5) 0.5765(3) 0.090(4) Uani 1 1 d . . . . .
C5D C 0.3677(7) 0.2032(9) 0.5827(4) 0.094(6) Uani 1 1 d . . . . .
H5D H 0.398859 0.179357 0.595865 0.113 Uiso 1 1 calc R U . . .
O6D O 0.3052(6) 0.2177(6) 0.5122(6) 0.072(5) Uiso 0.64(2) 1 d D . P . .
H6D H 0.291155 0.211895 0.480257 0.086 Uiso 0.64(2) 1 calc R U P . .
C6D C 0.3512(6) 0.1799(6) 0.5210(5) 0.115(7) Uani 1 1 d D . . . .
C1E C 0.3367(4) 0.2395(5) 0.2833(4) 0.050(2) Uani 1 1 d . . . . .
H1E H 0.298771 0.253177 0.292545 0.060 Uiso 1 1 calc R U . . .
O2E O 0.3291(4) 0.2644(4) 0.1818(3) 0.062(2) Uani 1 1 d . . . . .
H2E H 0.346677 0.243103 0.160430 0.075 Uiso 1 1 calc R U . . .
C2E C 0.3621(4) 0.2756(5) 0.2332(4) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.359287 0.315605 0.243090 0.061 Uiso 1 1 calc R U . . .
O3E O 0.4440(3) 0.2980(4) 0.1792(3) 0.068(2) Uani 1 1 d . . . . .
H3E H 0.476781 0.289276 0.172772 0.081 Uiso 1 1 calc R U . . .
C3E C 0.4209(5) 0.2612(6) 0.2222(4) 0.066(3) Uani 1 1 d . . . . .
H4 H 0.423360 0.222139 0.208643 0.079 Uiso 1 1 calc R U . . .
O4E O 0.5115(3) 0.2487(3) 0.2667(3) 0.0448(15) Uani 1 1 d . . . . .
C4E C 0.4547(4) 0.2675(5) 0.2779(4) 0.047(2) Uani 1 1 d . . . . .
H4E H 0.454667 0.306892 0.290714 0.056 Uiso 1 1 calc R U . . .
O5E O 0.3719(3) 0.2464(4) 0.3319(3) 0.066(2) Uani 1 1 d . . . . .
C5E C 0.4296(5) 0.2301(6) 0.3238(5) 0.063(3) Uani 1 1 d . . . . .
H5E H 0.430425 0.191176 0.309875 0.076 Uiso 1 1 calc R U . . .
O6E O 0.433(4) 0.276(3) 0.418(3) 0.14(3) Uiso 0.2 1 d D . P . .
H6E H 0.437822 0.306747 0.402106 0.164 Uiso 0.2 1 calc R U P . .
C6E C 0.4586(6) 0.2322(6) 0.3848(5) 0.111(8) Uani 1 1 d D . . . .
C1F C 0.5576(4) 0.2865(4) 0.2839(4) 0.0385(19) Uani 1 1 d . . . . .
H1F H 0.541857 0.323852 0.292071 0.046 Uiso 1 1 calc R U . . .
O2F O 0.5650(3) 0.3098(3) 0.1823(3) 0.0519(17) Uani 1 1 d . . . . .
H2F H 0.550154 0.340180 0.189573 0.062 Uiso 1 1 calc R U . . .
C2F C 0.5972(4) 0.2911(4) 0.2323(3) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.625915 0.319540 0.241042 0.050 Uiso 1 1 calc R U . . .
O3F O 0.6680(4) 0.2431(3) 0.1758(3) 0.058(2) Uani 1 1 d . . . . .
H3F H 0.653304 0.257297 0.147154 0.069 Uiso 1 1 calc R U . . .
C3F C 0.6261(5) 0.2363(4) 0.2210(4) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.598436 0.207772 0.209444 0.055 Uiso 1 1 calc R U . . .
O4F O 0.6821(4) 0.1662(3) 0.2662(3) 0.0558(19) Uani 1 1 d . . . . .
C4F C 0.6550(5) 0.2186(4) 0.2780(4) 0.049(2) Uani 1 1 d . . . . .
H4F H 0.683097 0.246827 0.289013 0.059 Uiso 1 1 calc R U . . .
O5F O 0.5848(3) 0.2673(3) 0.3328(2) 0.0434(15) Uani 1 1 d . . . . .
C5F C 0.6114(5) 0.2130(4) 0.3252(4) 0.047(2) Uani 1 1 d . . . . .
H5F H 0.583128 0.185064 0.313865 0.057 Uiso 1 1 calc R U . . .
O6F O 0.6757(5) 0.2363(6) 0.4038(4) 0.100(4) Uani 1 1 d . . . . .
H6F H 0.678310 0.234475 0.439153 0.120 Uiso 1 1 calc R U . . .
C6F C 0.6350(5) 0.1984(5) 0.3847(4) 0.061(3) Uani 1 1 d . . . . .
H6F1 H 0.604323 0.197569 0.412459 0.073 Uiso 1 1 calc R U . . .
H6F2 H 0.651364 0.160996 0.383292 0.073 Uiso 1 1 calc R U . . .
O2 O 0.4150(10) 0.4124(10) 0.8419(11) 0.179(7) Uiso 1 1 d . . . . .
O4 O 0.395(2) 0.349(2) 0.457(2) 0.250 Uiso 0.70(4) 1 d . U P . .
O62 O 0.3595(16) 0.1673(11) 1.0926(13) 0.052(12) Uiso 0.19(2) 1 d D . P . .
H62 H 0.370986 0.174626 1.125239 0.062 Uiso 0.19(2) 1 calc R U P . .
O63 O 0.3552(7) 0.2234(6) 0.4771(6) 0.038(5) Uiso 0.36(2) 1 d D . P . .
H63 H 0.332978 0.248807 0.484773 0.046 Uiso 0.36(2) 1 calc R U P . .
O64 O 0.4552(9) 0.2907(7) 0.4021(9) 0.090(5) Uiso 0.6 1 d D . P . .
H64 H 0.451881 0.292622 0.437391 0.108 Uiso 0.6 1 calc R U P . .
O65 O 0.4434(10) 0.1836(8) 0.4187(9) 0.027(5) Uiso 0.2 1 d D . P . .
H65 H 0.409455 0.177868 0.415794 0.032 Uiso 0.2 1 calc R U P . .
O1 O 0.5794(19) 0.4677(18) 0.2891(18) 0.22(2) Uiso 0.69(6) 1 d . . . . .
O5 O 0.421(4) 0.442(3) 0.970(3) 0.250 Uiso 0.47(4) 1 d . U P . .
O7 O 0.444(2) 0.395(2) 0.368(2) 0.27(3) Uiso 0.80(7) 1 d . . . . .
O6 O 0.432(3) 0.431(3) 0.290(3) 0.20(3) Uiso 0.38(5) 1 d . . . . .
O8 O 0.339(5) 0.322(5) 0.477(5) 0.250 Uiso 0.30(4) 1 d . U P . .
O9 O 0.374(3) 0.420(3) 0.945(3) 0.250 Uiso 0.53(4) 1 d . U P . .
O34 O 0.500000 0.500000 0.861(2) 0.067(14) Uiso 0.2 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1A O5A 1.407(10) . ?
C1A O4B 1.471(12) 2_545 ?
C1A C2A 1.484(13) . ?
C1A H1A 0.9800 . ?
O2A C2A 1.443(10) . ?
O2A H2A 0.8200 . ?
C2A C3A 1.503(14) . ?
C2A H7 0.9800 . ?
O3A C3A 1.442(11) . ?
O3A H3A 0.8200 . ?
C3A C4A 1.538(11) . ?
C3A H8 0.9800 . ?
O4A C4A 1.381(12) . ?
O4A C1B 1.415(12) . ?
C4A C5A 1.540(12) . ?
C4A H4A 0.9800 . ?
O5A C5A 1.430(11) . ?
C5A C6A 1.516(12) . ?
C5A H5A 0.9800 . ?
O6A C6A 1.459(16) . ?
O6A H6A 0.8200 . ?
C6A O62 1.440(7) . ?
C1B O5B 1.426(12) . ?
C1B C2B 1.551(13) . ?
C1B H1B 0.9800 . ?
O2B C2B 1.442(10) . ?
O2B H2B 0.8200 . ?
C2B C3B 1.535(14) . ?
C2B H9 0.9800 . ?
O3B C3B 1.456(11) . ?
O3B H3B 0.8200 . ?
C3B C4B 1.509(13) . ?
C3B H10 0.9800 . ?
O4B C4B 1.450(12) . ?
C4B C5B 1.498(13) . ?
C4B H4B 0.9800 . ?
O5B C5B 1.436(12) . ?
C5B C6B 1.541(12) . ?
C5B H5B 0.9800 . ?
O6B C6B 1.384(18) . ?
O6B H6B 0.8200 . ?
C6B H1 0.9700 . ?
C6B H2 0.9700 . ?
C1C O5C 1.385(12) . ?
C1C O4D 1.410(12) 4 ?
C1C C2C 1.489(13) . ?
C1C H1C 0.9800 . ?
O2C C2C 1.429(12) . ?
O2C H2C 0.8200 . ?
C2C C3C 1.577(14) . ?
C2C H11 0.9800 . ?
O3C C3C 1.426(13) . ?
O3C H3C 0.8200 . ?
C3C C4C 1.536(13) . ?
C3C H12 0.9800 . ?
O4C C1D 1.386(18) . ?
O4C C4C 1.444(11) . ?
C4C C5C 1.547(15) . ?
C4C H4C 0.9800 . ?
O5C C5C 1.447(13) . ?
C5C C6C 1.549(16) . ?
C5C H5C 0.9800 . ?
O6C C6C 1.41(3) . ?
O6C H6C 0.8200 . ?
C6C H6C1 0.9700 . ?
C6C H6C2 0.9700 . ?
C1D O5D 1.420(12) . ?
C1D C2D 1.574(17) . ?
C1D H1D 0.9800 . ?
O2D C2D 1.421(14) . ?
O2D H2D 0.8200 . ?
C2D C3D 1.52(2) . ?
C2D H13 0.9800 . ?
O3D C3D 1.464(11) . ?
O3D H3D 0.8200 . ?
C3D C4D 1.560(13) . ?
C3D H14 0.9800 . ?
O4D C4D 1.437(14) . ?
C4D C5D 1.517(16) . ?
C4D H4D 0.9800 . ?
O5D C5D 1.49(2) . ?
C5D C6D 1.578(15) . ?
C5D H5D 0.9800 . ?
O6D C6D 1.430(7) . ?
O6D H6D 0.8200 . ?
C6D O63 1.450(7) . ?
C1E O5E 1.408(12) . ?
C1E O4F 1.422(14) 2_545 ?
C1E C2E 1.562(14) . ?
C1E H1E 0.9800 . ?
O2E C2E 1.446(12) . ?
O2E H2E 0.8200 . ?
C2E C3E 1.461(18) . ?
C2E H3 0.9800 . ?
O3E C3E 1.433(13) . ?
O3E H3E 0.8200 . ?
C3E C4E 1.523(12) . ?
C3E H4 0.9800 . ?
O4E C4E 1.444(12) . ?
O4E C1F 1.469(10) . ?
C4E C5E 1.507(14) . ?
C4E H4E 0.9800 . ?
O5E C5E 1.435(15) . ?
C5E C6E 1.568(15) . ?
C5E H5E 0.9800 . ?
O6E C6E 1.440(7) . ?
O6E H6E 0.8200 . ?
C6E O65 1.442(7) . ?
C6E O64 1.447(7) . ?
C1F O5F 1.379(11) . ?
C1F C2F 1.524(12) . ?
C1F H1F 0.9800 . ?
O2F C2F 1.455(11) . ?
O2F H2F 0.8200 . ?
C2F C3F 1.494(14) . ?
C2F H5 0.9800 . ?
O3F C3F 1.451(11) . ?
O3F H3F 0.8200 . ?
C3F C4F 1.543(13) . ?
C3F H6 0.9800 . ?
O4F C4F 1.426(12) . ?
C4F C5F 1.508(15) . ?
C4F H4F 0.9800 . ?
O5F C5F 1.445(13) . ?
C5F C6F 1.526(14) . ?
C5F H5F 0.9800 . ?
O6F C6F 1.393(18) . ?
O6F H6F 0.8200 . ?
C6F H6F1 0.9700 . ?
C6F H6F2 0.9700 . ?
O62 H62 0.8200 . ?
O63 H63 0.8200 . ?
O64 H64 0.8200 . ?
O65 H65 0.8200 . ?

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
O5A C1A O4B 112.1(7) . 2_545 ?
O5A C1A C2A 113.9(8) . . ?
O4B C1A C2A 107.3(7) 2_545 . ?
O5A C1A H1A 107.8 . . ?
O4B C1A H1A 107.8 2_545 . ?
C2A C1A H1A 107.8 . . ?
C2A O2A H2A 109.5 . . ?
O2A C2A C1A 111.0(7) . . ?
O2A C2A C3A 109.4(7) . . ?
C1A C2A C3A 109.5(7) . . ?
O2A C2A H7 108.9 . . ?
C1A C2A H7 108.9 . . ?
C3A C2A H7 108.9 . . ?
C3A O3A H3A 109.5 . . ?
O3A C3A C2A 109.5(8) . . ?
O3A C3A C4A 108.8(8) . . ?
C2A C3A C4A 112.1(7) . . ?
O3A C3A H8 108.8 . . ?
C2A C3A H8 108.8 . . ?
C4A C3A H8 108.8 . . ?
C4A O4A C1B 115.4(7) . . ?
O4A C4A C3A 109.5(7) . . ?
O4A C4A C5A 112.0(7) . . ?
C3A C4A C5A 107.7(7) . . ?
O4A C4A H4A 109.2 . . ?
C3A C4A H4A 109.2 . . ?
C5A C4A H4A 109.2 . . ?
C1A O5A C5A 113.3(6) . . ?
O5A C5A C6A 107.1(7) . . ?
O5A C5A C4A 110.0(7) . . ?
C6A C5A C4A 113.0(8) . . ?
O5A C5A H5A 108.9 . . ?
C6A C5A H5A 108.9 . . ?
C4A C5A H5A 108.9 . . ?
C6A O6A H6A 109.5 . . ?
O62 C6A O6A 124.3(17) . . ?
O62 C6A C5A 104.3(17) . . ?
O6A C6A C5A 110.0(9) . . ?
O4A C1B O5B 111.0(8) . . ?
O4A C1B C2B 108.6(8) . . ?
O5B C1B C2B 108.2(8) . . ?
O4A C1B H1B 109.6 . . ?
O5B C1B H1B 109.6 . . ?
C2B C1B H1B 109.6 . . ?
C2B O2B H2B 109.5 . . ?
O2B C2B C3B 108.1(8) . . ?
O2B C2B C1B 108.3(7) . . ?
C3B C2B C1B 110.8(8) . . ?
O2B C2B H9 109.9 . . ?
C3B C2B H9 109.9 . . ?
C1B C2B H9 109.9 . . ?
C3B O3B H3B 109.5 . . ?
O3B C3B C4B 112.1(8) . . ?
O3B C3B C2B 106.1(8) . . ?
C4B C3B C2B 108.1(8) . . ?
O3B C3B H10 110.1 . . ?
C4B C3B H10 110.1 . . ?
C2B C3B H10 110.1 . . ?
C4B O4B C1A 117.6(7) . 4 ?
O4B C4B C5B 111.1(9) . . ?
O4B C4B C3B 105.6(8) . . ?
C5B C4B C3B 110.8(7) . . ?
O4B C4B H4B 109.7 . . ?
C5B C4B H4B 109.7 . . ?
C3B C4B H4B 109.7 . . ?
C1B O5B C5B 115.9(7) . . ?
O5B C5B C4B 110.5(8) . . ?
O5B C5B C6B 109.3(8) . . ?
C4B C5B C6B 113.1(9) . . ?
O5B C5B H5B 108.0 . . ?
C4B C5B H5B 108.0 . . ?
C6B C5B H5B 108.0 . . ?
C6B O6B H6B 109.5 . . ?
O6B C6B C5B 107.3(10) . . ?
O6B C6B H1 110.3 . . ?
C5B C6B H1 110.3 . . ?
O6B C6B H2 110.3 . . ?
C5B C6B H2 110.3 . . ?
H1 C6B H2 108.5 . . ?
O5C C1C O4D 111.3(8) . 4 ?
O5C C1C C2C 112.2(8) . . ?
O4D C1C C2C 109.2(8) 4 . ?
O5C C1C H1C 108.0 . . ?
O4D C1C H1C 108.0 4 . ?
C2C C1C H1C 108.0 . . ?
C2C O2C H2C 109.5 . . ?
O2C C2C C1C 113.5(9) . . ?
O2C C2C C3C 109.0(8) . . ?
C1C C2C C3C 110.3(8) . . ?
O2C C2C H11 108.0 . . ?
C1C C2C H11 108.0 . . ?
C3C C2C H11 108.0 . . ?
C3C O3C H3C 109.5 . . ?
O3C C3C C4C 106.3(9) . . ?
O3C C3C C2C 111.1(8) . . ?
C4C C3C C2C 106.6(7) . . ?
O3C C3C H12 110.9 . . ?
C4C C3C H12 110.9 . . ?
C2C C3C H12 110.9 . . ?
C1D O4C C4C 112.9(10) . . ?
O4C C4C C3C 105.2(7) . . ?
O4C C4C C5C 109.0(8) . . ?
C3C C4C C5C 107.0(10) . . ?
O4C C4C H4C 111.8 . . ?
C3C C4C H4C 111.8 . . ?
C5C C4C H4C 111.8 . . ?
C1C O5C C5C 113.0(7) . . ?
O5C C5C C4C 109.8(8) . . ?
O5C C5C C6C 105.8(8) . . ?
C4C C5C C6C 112.5(11) . . ?
O5C C5C H5C 109.6 . . ?
C4C C5C H5C 109.6 . . ?
C6C C5C H5C 109.6 . . ?
C6C O6C H6C 109.5 . . ?
O6C C6C C5C 110.3(12) . . ?
O6C C6C H6C1 109.6 . . ?
C5C C6C H6C1 109.6 . . ?
O6C C6C H6C2 109.6 . . ?
C5C C6C H6C2 109.6 . . ?
H6C1 C6C H6C2 108.1 . . ?
O4C C1D O5D 112.5(13) . . ?
O4C C1D C2D 108.3(9) . . ?
O5D C1D C2D 108.8(10) . . ?
O4C C1D H1D 109.1 . . ?
O5D C1D H1D 109.1 . . ?
C2D C1D H1D 109.1 . . ?
C2D O2D H2D 109.5 . . ?
O2D C2D C3D 111.1(9) . . ?
O2D C2D C1D 109.2(8) . . ?
C3D C2D C1D 107.6(12) . . ?
O2D C2D H13 109.6 . . ?
C3D C2D H13 109.6 . . ?
C1D C2D H13 109.6 . . ?
C3D O3D H3D 109.5 . . ?
O3D C3D C2D 108.3(10) . . ?
O3D C3D C4D 104.8(8) . . ?
C2D C3D C4D 105.8(8) . . ?
O3D C3D H14 112.5 . . ?
C2D C3D H14 112.5 . . ?
C4D C3D H14 112.5 . . ?
C1C O4D C4D 116.3(8) 2_545 . ?
O4D C4D C5D 109.8(11) . . ?
O4D C4D C3D 107.3(8) . . ?
C5D C4D C3D 108.6(8) . . ?
O4D C4D H4D 110.4 . . ?
C5D C4D H4D 110.4 . . ?
C3D C4D H4D 110.4 . . ?
C1D O5D C5D 113.3(9) . . ?
O5D C5D C4D 108.6(13) . . ?
O5D C5D C6D 109.4(10) . . ?
C4D C5D C6D 121.6(11) . . ?
O5D C5D H5D 105.4 . . ?
C4D C5D H5D 105.4 . . ?
C6D C5D H5D 105.4 . . ?
C6D O6D H6D 109.5 . . ?
O6D C6D O63 60.1(10) . . ?
O6D C6D C5D 95.6(13) . . ?
O63 C6D C5D 111.4(13) . . ?
O5E C1E O4F 111.2(9) . 2_545 ?
O5E C1E C2E 107.3(8) . . ?
O4F C1E C2E 109.8(8) 2_545 . ?
O5E C1E H1E 109.5 . . ?
O4F C1E H1E 109.5 2_545 . ?
C2E C1E H1E 109.5 . . ?
C2E O2E H2E 109.5 . . ?
O2E C2E C3E 109.4(8) . . ?
O2E C2E C1E 107.4(8) . . ?
C3E C2E C1E 111.7(9) . . ?
O2E C2E H3 109.4 . . ?
C3E C2E H3 109.4 . . ?
C1E C2E H3 109.4 . . ?
C3E O3E H3E 109.5 . . ?
O3E C3E C2E 110.0(10) . . ?
O3E C3E C4E 108.9(9) . . ?
C2E C3E C4E 109.5(9) . . ?
O3E C3E H4 109.5 . . ?
C2E C3E H4 109.5 . . ?
C4E C3E H4 109.5 . . ?
C4E O4E C1F 117.3(7) . . ?
O4E C4E C5E 108.3(9) . . ?
O4E C4E C3E 108.0(9) . . ?
C5E C4E C3E 109.1(8) . . ?
O4E C4E H4E 110.4 . . ?
C5E C4E H4E 110.4 . . ?
C3E C4E H4E 110.4 . . ?
C1E O5E C5E 115.6(8) . . ?
O5E C5E C4E 108.1(10) . . ?
O5E C5E C6E 107.1(10) . . ?
C4E C5E C6E 116.1(9) . . ?
O5E C5E H5E 108.4 . . ?
C4E C5E H5E 108.4 . . ?
C6E C5E H5E 108.4 . . ?
C6E O6E H6E 109.5 . . ?
O6E C6E O65 101(4) . . ?
O6E C6E O64 29(4) . . ?
O65 C6E O64 127.2(17) . . ?
O6E C6E C5E 109(4) . . ?
O65 C6E C5E 110.7(13) . . ?
O64 C6E C5E 104.7(13) . . ?
O5F C1F O4E 111.6(7) . . ?
O5F C1F C2F 111.9(7) . . ?
O4E C1F C2F 107.0(7) . . ?
O5F C1F H1F 108.7 . . ?
O4E C1F H1F 108.7 . . ?
C2F C1F H1F 108.7 . . ?
C2F O2F H2F 109.5 . . ?
O2F C2F C3F 111.6(7) . . ?
O2F C2F C1F 108.5(7) . . ?
C3F C2F C1F 111.0(8) . . ?
O2F C2F H5 108.5 . . ?
C3F C2F H5 108.5 . . ?
C1F C2F H5 108.5 . . ?
C3F O3F H3F 109.5 . . ?
O3F C3F C2F 110.1(8) . . ?
O3F C3F C4F 109.9(9) . . ?
C2F C3F C4F 106.9(7) . . ?
O3F C3F H6 110.0 . . ?
C2F C3F H6 110.0 . . ?
C4F C3F H6 110.0 . . ?
C1E O4F C4F 114.9(8) 4 . ?
O4F C4F C5F 111.7(8) . . ?
O4F C4F C3F 106.0(8) . . ?
C5F C4F C3F 109.6(9) . . ?
O4F C4F H4F 109.8 . . ?
C5F C4F H4F 109.8 . . ?
C3F C4F H4F 109.8 . . ?
C1F O5F C5F 113.6(7) . . ?
O5F C5F C4F 108.1(8) . . ?
O5F C5F C6F 104.7(8) . . ?
C4F C5F C6F 114.8(9) . . ?
O5F C5F H5F 109.7 . . ?
C4F C5F H5F 109.7 . . ?
C6F C5F H5F 109.7 . . ?
C6F O6F H6F 109.5 . . ?
O6F C6F C5F 113.1(9) . . ?
O6F C6F H6F1 109.0 . . ?
C5F C6F H6F1 109.0 . . ?
O6F C6F H6F2 109.0 . . ?
C5F C6F H6F2 109.0 . . ?
H6F1 C6F H6F2 107.8 . . ?
C6A O62 H62 109.5 . . ?
C6D O63 H63 109.5 . . ?
C6E O64 H64 109.5 . . ?
C6E O65 H65 109.5 . . ?

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
O5A C1A C2A O2A 174.1(7) . . . . ?
O4B C1A C2A O2A 49.5(9) 2_545 . . . ?
O5A C1A C2A C3A 53.2(10) . . . . ?
O4B C1A C2A C3A -71.4(9) 2_545 . . . ?
O2A C2A C3A O3A 64.9(10) . . . . ?
C1A C2A C3A O3A -173.1(7) . . . . ?
O2A C2A C3A C4A -174.2(7) . . . . ?
C1A C2A C3A C4A -52.3(11) . . . . ?
C1B O4A C4A C3A 127.3(8) . . . . ?
C1B O4A C4A C5A -113.3(8) . . . . ?
O3A C3A C4A O4A -62.3(10) . . . . ?
C2A C3A C4A O4A 176.5(8) . . . . ?
O3A C3A C4A C5A 175.6(8) . . . . ?
C2A C3A C4A C5A 54.4(11) . . . . ?
O4B C1A O5A C5A 63.5(10) 2_545 . . . ?
C2A C1A O5A C5A -58.5(11) . . . . ?
C1A O5A C5A C6A -177.2(8) . . . . ?
C1A O5A C5A C4A 59.6(10) . . . . ?
O4A C4A C5A O5A -176.9(7) . . . . ?
C3A C4A C5A O5A -56.4(10) . . . . ?
O4A C4A C5A C6A 63.4(11) . . . . ?
C3A C4A C5A C6A -176.1(8) . . . . ?
O5A C5A C6A O62 64.1(19) . . . . ?
C4A C5A C6A O62 -174.6(17) . . . . ?
O5A C5A C6A O6A -71.3(10) . . . . ?
C4A C5A C6A O6A 50.0(11) . . . . ?
C4A O4A C1B O5B 111.1(8) . . . . ?
C4A O4A C1B C2B -130.0(8) . . . . ?
O4A C1B C2B O2B 53.1(11) . . . . ?
O5B C1B C2B O2B 173.7(8) . . . . ?
O4A C1B C2B C3B -65.2(10) . . . . ?
O5B C1B C2B C3B 55.4(11) . . . . ?
O2B C2B C3B O3B 64.4(10) . . . . ?
C1B C2B C3B O3B -177.1(7) . . . . ?
O2B C2B C3B C4B -175.1(8) . . . . ?
C1B C2B C3B C4B -56.6(11) . . . . ?
C1A O4B C4B C5B -110.1(9) 4 . . . ?
C1A O4B C4B C3B 129.6(8) 4 . . . ?
O3B C3B C4B O4B -65.9(12) . . . . ?
C2B C3B C4B O4B 177.4(8) . . . . ?
O3B C3B C4B C5B 173.6(9) . . . . ?
C2B C3B C4B C5B 57.0(12) . . . . ?
O4A C1B O5B C5B 62.2(11) . . . . ?
C2B C1B O5B C5B -56.9(11) . . . . ?
C1B O5B C5B C4B 58.4(11) . . . . ?
C1B O5B C5B C6B -176.6(9) . . . . ?
O4B C4B C5B O5B -173.8(7) . . . . ?
C3B C4B C5B O5B -56.7(12) . . . . ?
O4B C4B C5B C6B 63.4(12) . . . . ?
C3B C4B C5B C6B -179.5(10) . . . . ?
O5B C5B C6B O6B -69.9(11) . . . . ?
C4B C5B C6B O6B 53.6(13) . . . . ?
O5C C1C C2C O2C 179.2(8) . . . . ?
O4D C1C C2C O2C 55.3(12) 4 . . . ?
O5C C1C C2C C3C 56.5(11) . . . . ?
O4D C1C C2C C3C -67.4(11) 4 . . . ?
O2C C2C C3C O3C 62.3(11) . . . . ?
C1C C2C C3C O3C -172.4(8) . . . . ?
O2C C2C C3C C4C 177.7(9) . . . . ?
C1C C2C C3C C4C -57.0(12) . . . . ?
C1D O4C C4C C3C 130.4(10) . . . . ?
C1D O4C C4C C5C -115.2(10) . . . . ?
O3C C3C C4C O4C -66.8(11) . . . . ?
C2C C3C C4C O4C 174.6(9) . . . . ?
O3C C3C C4C C5C 177.4(8) . . . . ?
C2C C3C C4C C5C 58.8(11) . . . . ?
O4D C1C O5C C5C 63.8(10) 4 . . . ?
C2C C1C O5C C5C -59.0(11) . . . . ?
C1C O5C C5C C4C 61.6(11) . . . . ?
C1C O5C C5C C6C -176.8(12) . . . . ?
O4C C4C C5C O5C -174.9(8) . . . . ?
C3C C4C C5C O5C -61.6(10) . . . . ?
O4C C4C C5C C6C 67.6(13) . . . . ?
C3C C4C C5C C6C -179.1(10) . . . . ?
O5C C5C C6C O6C -62.4(14) . . . . ?
C4C C5C C6C O6C 57.5(13) . . . . ?
C4C O4C C1D O5D 108.4(10) . . . . ?
C4C O4C C1D C2D -131.4(10) . . . . ?
O4C C1D C2D O2D 60.5(15) . . . . ?
O5D C1D C2D O2D -177.0(12) . . . . ?
O4C C1D C2D C3D -60.3(11) . . . . ?
O5D C1D C2D C3D 62.2(14) . . . . ?
O2D C2D C3D O3D 65.3(11) . . . . ?
C1D C2D C3D O3D -175.1(8) . . . . ?
O2D C2D C3D C4D 177.2(9) . . . . ?
C1D C2D C3D C4D -63.2(10) . . . . ?
C1C O4D C4D C5D -109.5(10) 2_545 . . . ?
C1C O4D C4D C3D 132.7(8) 2_545 . . . ?
O3D C3D C4D O4D -63.2(11) . . . . ?
C2D C3D C4D O4D -177.6(9) . . . . ?
O3D C3D C4D C5D 178.2(12) . . . . ?
C2D C3D C4D C5D 63.9(14) . . . . ?
O4C C1D O5D C5D 59.9(14) . . . . ?
C2D C1D O5D C5D -60.1(17) . . . . ?
C1D O5D C5D C4D 60.0(16) . . . . ?
C1D O5D C5D C6D -165.3(13) . . . . ?
O4D C4D C5D O5D -177.0(9) . . . . ?
C3D C4D C5D O5D -60.0(14) . . . . ?
O4D C4D C5D C6D 54.9(19) . . . . ?
C3D C4D C5D C6D 171.9(14) . . . . ?
O5D C5D C6D O6D -69.8(15) . . . . ?
C4D C5D C6D O6D 58.0(19) . . . . ?
O5D C5D C6D O63 -9.8(19) . . . . ?
C4D C5D C6D O63 118.0(17) . . . . ?
O5E C1E C2E O2E 174.6(9) . . . . ?
O4F C1E C2E O2E 53.7(11) 2_545 . . . ?
O5E C1E C2E C3E 54.7(12) . . . . ?
O4F C1E C2E C3E -66.2(11) 2_545 . . . ?
O2E C2E C3E O3E 65.7(12) . . . . ?
C1E C2E C3E O3E -175.5(8) . . . . ?
O2E C2E C3E C4E -174.6(9) . . . . ?
C1E C2E C3E C4E -55.8(13) . . . . ?
C1F O4E C4E C5E -112.3(9) . . . . ?
C1F O4E C4E C3E 129.6(9) . . . . ?
O3E C3E C4E O4E -64.1(13) . . . . ?
C2E C3E C4E O4E 175.5(9) . . . . ?
O3E C3E C4E C5E 178.3(11) . . . . ?
C2E C3E C4E C5E 58.0(14) . . . . ?
O4F C1E O5E C5E 61.2(11) 2_545 . . . ?
C2E C1E O5E C5E -58.8(13) . . . . ?
C1E O5E C5E C4E 62.9(13) . . . . ?
C1E O5E C5E C6E -171.4(10) . . . . ?
O4E C4E C5E O5E -176.0(8) . . . . ?
C3E C4E C5E O5E -58.6(14) . . . . ?
O4E C4E C5E C6E 63.7(15) . . . . ?
C3E C4E C5E C6E -178.9(12) . . . . ?
O5E C5E C6E O6E -32(5) . . . . ?
C4E C5E C6E O6E 88(5) . . . . ?
O5E C5E C6E O65 77.2(17) . . . . ?
C4E C5E C6E O65 -161.9(15) . . . . ?
O5E C5E C6E O64 -62.8(15) . . . . ?
C4E C5E C6E O64 58.0(18) . . . . ?
C4E O4E C1F O5F 105.8(8) . . . . ?
C4E O4E C1F C2F -131.4(8) . . . . ?
O5F C1F C2F O2F 178.2(7) . . . . ?
O4E C1F C2F O2F 55.6(9) . . . . ?
O5F C1F C2F C3F 55.2(10) . . . . ?
O4E C1F C2F C3F -67.4(9) . . . . ?
O2F C2F C3F O3F 64.9(11) . . . . ?
C1F C2F C3F O3F -173.9(7) . . . . ?
O2F C2F C3F C4F -175.8(8) . . . . ?
C1F C2F C3F C4F -54.6(11) . . . . ?
C1E O4F C4F C5F -110.6(10) 4 . . . ?
C1E O4F C4F C3F 130.1(9) 4 . . . ?
O3F C3F C4F O4F -60.7(11) . . . . ?
C2F C3F C4F O4F 179.8(8) . . . . ?
O3F C3F C4F C5F 178.5(8) . . . . ?
C2F C3F C4F C5F 59.1(11) . . . . ?
O4E C1F O5F C5F 62.0(10) . . . . ?
C2F C1F O5F C5F -57.9(10) . . . . ?
C1F O5F C5F C4F 61.0(10) . . . . ?
C1F O5F C5F C6F -176.2(8) . . . . ?
O4F C4F C5F O5F -178.0(8) . . . . ?
C3F C4F C5F O5F -60.8(10) . . . . ?
O4F C4F C5F C6F 65.6(12) . . . . ?
C3F C4F C5F C6F -177.2(9) . . . . ?
O5F C5F C6F O6F -62.5(12) . . . . ?
C4F C5F C6F O6F 55.8(14) . . . . ?

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
O2A H2A O3F 0.82 1.95 2.721(10) 156.4 5_456 yes
O3A H3A O2B 0.82 2.00 2.785(11) 158.9 . yes
O6A H6A O2E 0.82 2.29 2.829(13) 123.5 1_556 yes
O6A H6A O3E 0.82 2.59 3.374(13) 160.7 1_556 yes
C1B H1B O9 0.98 2.64 3.25(7) 120.7 7_557 yes
O2B H2B O2 0.82 1.93 2.73(3) 163.9 . yes
O6B H6B O33 0.82 2.02 2.78(3) 153.6 . yes
C6B H2 O62 0.97 2.64 3.56(4) 158.8 4 yes
C1C H1C O6F 0.98 2.49 3.468(15) 172.4 8_666 yes
O2C H2C O3D 0.82 2.41 2.854(11) 115.0 4 yes
O6C H6C O30 0.82 1.95 2.767(16) 170.7 . yes
C6C H6C2 O5D 0.97 2.62 3.340(18) 131.4 . yes
O2D H2D O3C 0.82 2.06 2.857(11) 164.2 . yes
O3D H3D O2C 0.82 2.19 2.854(11) 137.7 2_545 yes
O6D H6D O6F 0.82 2.07 2.869(17) 164.6 2_545 yes
C1E H1E O3D 0.98 2.40 3.265(14) 147.2 7_556 yes
O2E H2E O62 0.82 2.41 3.18(4) 156.6 1_554 yes
C2E H3 O2D 0.98 2.60 3.503(15) 152.5 7_556 yes
O3E H3E O2F 0.82 2.16 2.889(11) 147.7 . yes
O6E H6E O7 0.82 2.25 3.07(11) 172.0 . yes
O2F H2F O31 0.82 2.14 2.65(2) 120.1 . yes
C2F H5 O2C 0.98 2.49 3.407(13) 155.1 8_666 yes
O3F H3F O2F 0.82 2.57 2.918(12) 107.0 . yes
O6F H6F O6D 0.82 2.15 2.869(17) 147.1 4 yes
O63 H63 O8 0.82 1.74 2.36(12) 131.0 . yes
O63 H63 O8 0.82 2.33 3.04(12) 146.3 7_556 yes
O64 H64 O6C 0.82 2.25 2.85(2) 130.0 . yes
O65 H65 O63 0.82 2.20 2.67(3) 116.2 . yes

_refine_diff_density_max         0.549
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.127



_exptl_crystal_recrystallization_method 'Co-precipitation and slow evaporation'
