#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:03:52 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179611 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/75/4507549.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4507549
loop_
_publ_author_name
'Tykarska, Ewa'
'Gdaniec, Maria'
_publ_section_title
;
 Toward Better Understanding of Isomorphism of Glycyrrhizic Acid and Its
 Mono- and Dibasic Salts
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1301
_journal_paper_doi               10.1021/cg301768h
_journal_volume                  13
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_moiety
;         
 C42 H61 O16, K, 5.64(C2 H4 O2), 2.08(H2 O)
;
_chemical_formula_sum            'C53.27 H87.73 K O29.36'
_chemical_formula_weight         1237.13
_chemical_name_common
;
monopotassium glicyrrhizinate
5.66 acetic acid 2.02 water solvate
;
_chemical_name_systematic
;
3beta-[O-beta-D-glucopyranuronosyl-
beta-D-glucopyranuronosyloxy]-ll-oxo-
(18betaH)-olean-12-en-30beta-oic 
monopotassium salt
water/acetic acid solvate

;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1563(3)
_cell_length_b                   11.1999(5)
_cell_length_c                   53.6150(15)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.65
_cell_measurement_theta_min      2.47
_cell_volume                     6098.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
; 
 Mercury CSD 3.0 - new features for the visualization and investigation 
 of crystal structures, C. F. Macrae, I. J. Bruno, J. A. Chisholm, 
 P. R. Edgington, P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, 
 J. van de Streek and P. A. Wood, J. Appl. Cryst., 41, 466-470, 2008.
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            16054
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         3.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2645
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.039(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9830
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1009P)²+3.0233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                9622
_reflns_number_total             9830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301768h_si_001.cif
_cod_data_source_block           KGA-acetic-acid
_cod_depositor_comments
;
The following automatic conversions were performed:
'__diffrn_radiation_source' tag replaced with
'_diffrn_radiation_source'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               4507549
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.52550(7) 0.99301(6) 0.551564(13) 0.04061(17) Uani 1 1 d . . .
C1A C 0.6116(3) 0.6456(2) 0.55870(5) 0.0251(5) Uani 1 1 d . . .
H1A H 0.6803 0.5970 0.5674 0.030 Uiso 1 1 calc R . .
C2A C 0.5663(3) 0.5816(2) 0.53517(5) 0.0230(5) Uani 1 1 d . . .
H2A H 0.4886 0.6232 0.5277 0.028 Uiso 1 1 calc R . .
C3A C 0.6794(3) 0.5746(2) 0.51627(5) 0.0253(5) Uani 1 1 d . . .
H3A H 0.7494 0.5230 0.5237 0.030 Uiso 1 1 calc R . .
C4A C 0.7388(3) 0.6977(3) 0.51222(5) 0.0275(6) Uani 1 1 d . . .
H4A H 0.6719 0.7520 0.5045 0.033 Uiso 1 1 calc R . .
C5A C 0.7804(3) 0.7462(3) 0.53765(6) 0.0311(6) Uani 1 1 d . . .
H5A H 0.8400 0.6872 0.5459 0.037 Uiso 1 1 calc R . .
C6A C 0.8513(4) 0.8650(3) 0.53527(6) 0.0426(8) Uani 1 1 d . . .
O2A O 0.53092(19) 0.46385(16) 0.54312(4) 0.0266(4) Uani 1 1 d . . .
O3A O 0.63900(19) 0.51995(17) 0.49370(4) 0.0287(4) Uani 1 1 d . . .
H3AO H 0.5875 0.5658 0.4861 0.043 Uiso 1 1 calc R . .
O4A O 0.8529(2) 0.6914(2) 0.49665(4) 0.0355(5) Uani 1 1 d . . .
H4AO H 0.8295 0.6828 0.4817 0.053 Uiso 1 1 calc R . .
O5A O 0.66390(18) 0.76040(16) 0.55238(4) 0.0276(4) Uani 1 1 d . . .
O6A O 0.9737(3) 0.8616(3) 0.53460(6) 0.0670(8) Uani 1 1 d . . .
O7A O 0.7804(3) 0.9560(2) 0.53416(5) 0.0551(7) Uani 1 1 d . . .
O2B O 0.5284(2) 0.21841(17) 0.53214(4) 0.0331(4) Uani 1 1 d . . .
H2BO H 0.5340 0.2148 0.5165 0.050 Uiso 1 1 calc R . .
O3B O 0.2755(2) 0.11197(17) 0.53871(4) 0.0329(4) Uani 1 1 d . . .
H3BO H 0.2379 0.0668 0.5284 0.049 Uiso 1 1 calc R . .
O4B O 0.0600(2) 0.2624(2) 0.51903(5) 0.0426(5) Uani 1 1 d . . .
H4BO H 0.0011 0.2402 0.5290 0.064 Uiso 1 1 calc R . .
C1B C 0.4256(3) 0.4129(2) 0.53054(5) 0.0248(5) Uani 1 1 d . . .
H1B H 0.4405 0.4170 0.5121 0.030 Uiso 1 1 d R . .
C2B C 0.4141(3) 0.2837(2) 0.53885(5) 0.0257(5) Uani 1 1 d . . .
H2B H 0.4069 0.2825 0.5574 0.031 Uiso 1 1 d R . .
C3B C 0.2899(3) 0.2277(3) 0.52812(6) 0.0299(6) Uani 1 1 d . . .
H3B H 0.3018 0.2184 0.5097 0.036 Uiso 1 1 d R . .
C4B C 0.1692(3) 0.3058(3) 0.53258(6) 0.0330(6) Uani 1 1 d D . .
H4B H 0.1479 0.3089 0.5508 0.040 Uiso 1 1 d R . .
C1 C 0.5794(3) 0.8253(3) 0.63455(5) 0.0327(6) Uani 1 1 d . . .
H11 H 0.5779 0.9114 0.6387 0.039 Uiso 1 1 calc R . .
H12 H 0.6710 0.7967 0.6367 0.039 Uiso 1 1 calc R . .
C2 C 0.5394(3) 0.8096(3) 0.60732(5) 0.0321(6) Uani 1 1 d . . .
H21 H 0.4507 0.8439 0.6046 0.039 Uiso 1 1 calc R . .
H22 H 0.6022 0.8526 0.5964 0.039 Uiso 1 1 calc R . .
C3 C 0.5384(3) 0.6784(2) 0.60060(5) 0.0264(5) Uani 1 1 d . . .
H31 H 0.6292 0.6462 0.6033 0.032 Uiso 1 1 calc R . .
O3 O 0.50505(18) 0.66296(17) 0.57436(3) 0.0251(4) Uani 1 1 d . . .
C4 C 0.4420(3) 0.6034(3) 0.61631(5) 0.0303(6) Uani 1 1 d . . .
C5 C 0.4808(3) 0.6251(2) 0.64417(5) 0.0286(6) Uani 1 1 d . . .
H51 H 0.5729 0.5944 0.6456 0.034 Uiso 1 1 calc R . .
C6 C 0.4021(3) 0.5510(3) 0.66292(5) 0.0360(7) Uani 1 1 d . . .
H61 H 0.3872 0.4699 0.6562 0.043 Uiso 1 1 calc R . .
H62 H 0.3153 0.5887 0.6659 0.043 Uiso 1 1 calc R . .
C7 C 0.4783(4) 0.5428(3) 0.68756(5) 0.0365(7) Uani 1 1 d . . .
H71 H 0.5612 0.4985 0.6846 0.044 Uiso 1 1 calc R . .
H72 H 0.4254 0.4963 0.6996 0.044 Uiso 1 1 calc R . .
C8 C 0.5117(3) 0.6644(3) 0.69917(5) 0.0324(6) Uani 1 1 d . . .
C9 C 0.5602(3) 0.7543(3) 0.67874(5) 0.0321(6) Uani 1 1 d . . .
H91 H 0.6510 0.7260 0.6746 0.039 Uiso 1 1 calc R . .
C10 C 0.4889(3) 0.7574(3) 0.65324(5) 0.0300(6) Uani 1 1 d . . .
C11 C 0.5823(4) 0.8747(3) 0.69110(6) 0.0396(7) Uani 1 1 d . . .
O11 O 0.5572(4) 0.9704(2) 0.68103(5) 0.0615(8) Uani 1 1 d . . .
C12 C 0.6367(4) 0.8727(3) 0.71644(6) 0.0400(7) Uani 1 1 d . . .
H121 H 0.6601 0.9471 0.7237 0.048 Uiso 1 1 calc R . .
C13 C 0.6561(3) 0.7745(3) 0.73011(6) 0.0373(7) Uani 1 1 d . . .
C14 C 0.6270(3) 0.6512(3) 0.71899(6) 0.0355(7) Uani 1 1 d . . .
C15 C 0.5891(4) 0.5590(3) 0.73946(6) 0.0435(8) Uani 1 1 d . . .
H151 H 0.4952 0.5698 0.7438 0.052 Uiso 1 1 calc R . .
H152 H 0.5996 0.4774 0.7326 0.052 Uiso 1 1 calc R . .
C16 C 0.6720(5) 0.5698(3) 0.76322(6) 0.0493(9) Uani 1 1 d . . .
H161 H 0.7647 0.5504 0.7593 0.059 Uiso 1 1 calc R . .
H162 H 0.6403 0.5108 0.7756 0.059 Uiso 1 1 calc R . .
C17 C 0.6656(4) 0.6958(3) 0.77479(6) 0.0459(8) Uani 1 1 d . . .
C18 C 0.7196(4) 0.7869(3) 0.75558(6) 0.0453(8) Uani 1 1 d . . .
H181 H 0.6953 0.8679 0.7619 0.054 Uiso 1 1 calc R . .
C19 C 0.8694(4) 0.7860(4) 0.75286(7) 0.0534(9) Uani 1 1 d . . .
H191 H 0.8955 0.8521 0.7416 0.064 Uiso 1 1 calc R . .
H192 H 0.8961 0.7102 0.7448 0.064 Uiso 1 1 calc R . .
C20 C 0.9447(5) 0.7987(4) 0.77750(8) 0.0586(10) Uani 1 1 d . . .
C21 C 0.8946(5) 0.7016(4) 0.79522(8) 0.0648(12) Uani 1 1 d . . .
H211 H 0.9203 0.6225 0.7886 0.078 Uiso 1 1 calc R . .
H212 H 0.9379 0.7116 0.8116 0.078 Uiso 1 1 calc R . .
C22 C 0.7471(5) 0.7040(4) 0.79885(7) 0.0612(12) Uani 1 1 d . . .
H221 H 0.7234 0.7789 0.8076 0.073 Uiso 1 1 calc R . .
H222 H 0.7221 0.6368 0.8099 0.073 Uiso 1 1 calc R . .
C23 C 0.2985(3) 0.6323(3) 0.60980(6) 0.0392(7) Uani 1 1 d . . .
H231 H 0.2866 0.7191 0.6093 0.059 Uiso 1 1 calc R . .
H232 H 0.2402 0.5980 0.6225 0.059 Uiso 1 1 calc R . .
H233 H 0.2770 0.5982 0.5935 0.059 Uiso 1 1 calc R . .
C24 C 0.4662(4) 0.4715(3) 0.60988(6) 0.0422(8) Uani 1 1 d . . .
H241 H 0.3960 0.4225 0.6171 0.063 Uiso 1 1 calc R . .
H242 H 0.5513 0.4463 0.6167 0.063 Uiso 1 1 calc R . .
H243 H 0.4667 0.4615 0.5917 0.063 Uiso 1 1 calc R . .
C25 C 0.3530(4) 0.8208(3) 0.65412(6) 0.0415(7) Uani 1 1 d . . .
H251 H 0.2859 0.7644 0.6599 0.062 Uiso 1 1 calc R . .
H252 H 0.3299 0.8492 0.6374 0.062 Uiso 1 1 calc R . .
H253 H 0.3574 0.8888 0.6656 0.062 Uiso 1 1 calc R . .
C26 C 0.3835(4) 0.7122(3) 0.71139(6) 0.0414(7) Uani 1 1 d . . .
H261 H 0.3151 0.7207 0.6986 0.062 Uiso 1 1 calc R . .
H262 H 0.4008 0.7901 0.7191 0.062 Uiso 1 1 calc R . .
H263 H 0.3537 0.6560 0.7242 0.062 Uiso 1 1 calc R . .
C27 C 0.7555(4) 0.6058(3) 0.70691(7) 0.0442(8) Uani 1 1 d . . .
H271 H 0.7921 0.6681 0.6961 0.066 Uiso 1 1 calc R . .
H272 H 0.7368 0.5344 0.6970 0.066 Uiso 1 1 calc R . .
H273 H 0.8193 0.5859 0.7200 0.066 Uiso 1 1 calc R . .
C28 C 0.5222(5) 0.7256(3) 0.78119(7) 0.0539(10) Uani 1 1 d . . .
H281 H 0.4855 0.6623 0.7917 0.081 Uiso 1 1 calc R . .
H282 H 0.4708 0.7317 0.7658 0.081 Uiso 1 1 calc R . .
H283 H 0.5188 0.8017 0.7902 0.081 Uiso 1 1 calc R . .
C29 C 1.0922(6) 0.7867(5) 0.77243(11) 0.0788(15) Uani 1 1 d . . .
H291 H 1.1415 0.8078 0.7875 0.118 Uiso 1 1 calc R . .
H292 H 1.1173 0.8406 0.7588 0.118 Uiso 1 1 calc R . .
H293 H 1.1123 0.7042 0.7677 0.118 Uiso 1 1 calc R . .
C30 C 0.9275(5) 0.9254(4) 0.78774(9) 0.0601(10) Uani 1 1 d . . .
O30 O 0.9083(4) 1.0115(3) 0.77464(7) 0.0792(10) Uani 1 1 d . . .
O31 O 0.9441(4) 0.9331(3) 0.81198(6) 0.0770(9) Uani 1 1 d . . .
H311 H 0.9372 1.0047 0.8164 0.115 Uiso 1 1 calc R . .
O2W O 0.3261(2) 0.8229(2) 0.55222(4) 0.0427(5) Uani 1 1 d . . .
H1W2 H 0.2615 0.8380 0.5615 0.064 Uiso 1 1 d R . .
H2W2 H 0.3687 0.7682 0.5592 0.064 Uiso 1 1 d R . .
C1A1 C 0.4601(6) 1.1390(4) 0.61352(8) 0.0658(13) Uani 1 1 d D . .
C2A1 C 0.3755(9) 1.1563(5) 0.63578(11) 0.108(3) Uani 1 1 d D . .
H2A1 H 0.2876 1.1818 0.6305 0.163 Uiso 1 1 calc R . .
H3A1 H 0.4143 1.2175 0.6466 0.163 Uiso 1 1 calc R . .
H4A1 H 0.3688 1.0809 0.6450 0.163 Uiso 1 1 calc R . .
O1A1 O 0.5827(5) 1.1745(3) 0.61615(6) 0.0797(10) Uani 1 1 d D . .
H1A1 H 0.6244 1.1613 0.6029 0.119 Uiso 1 1 calc R . .
O2A1 O 0.4176(4) 1.0943(3) 0.59436(6) 0.0708(9) Uani 1 1 d D . .
C1A2 C 0.0841(7) 0.9962(5) 0.59045(12) 0.0882(16) Uani 1 1 d . . .
C2A2 C -0.0264(10) 0.9993(7) 0.60826(16) 0.137(4) Uani 1 1 d . . .
H2A2 H -0.0103 1.0614 0.6208 0.205 Uiso 1 1 calc R . .
H3A2 H -0.0342 0.9216 0.6165 0.205 Uiso 1 1 calc R . .
H4A2 H -0.1083 1.0170 0.5993 0.205 Uiso 1 1 calc R . .
O1A2 O 0.1145(5) 1.1009(4) 0.58112(10) 0.1059(15) Uani 1 1 d . . .
H1A2 H 0.1787 1.0936 0.5714 0.159 Uiso 1 1 calc R . .
O2A2 O 0.1351(6) 0.9024(4) 0.58413(10) 0.1152(17) Uani 1 1 d . . .
C1A3 C 0.7898(4) 1.1943(4) 0.56424(7) 0.0508(9) Uani 1 1 d . . .
C2A3 C 0.8002(6) 1.3213(4) 0.57105(10) 0.0714(13) Uani 1 1 d . . .
H2A3 H 0.8901 1.3494 0.5679 0.107 Uiso 1 1 calc R . .
H3A3 H 0.7792 1.3312 0.5888 0.107 Uiso 1 1 calc R . .
H4A3 H 0.7381 1.3680 0.5610 0.107 Uiso 1 1 calc R . .
O1A3 O 0.8538(3) 1.1605(2) 0.54446(6) 0.0577(7) Uani 1 1 d . . .
H1A3 H 0.8422 1.0870 0.5422 0.087 Uiso 1 1 calc R . .
O2A3 O 0.7201(3) 1.1248(3) 0.57611(6) 0.0624(7) Uani 1 1 d . . .
C5B C 0.2014(6) 0.4284(4) 0.52154(9) 0.0288(11) Uani 0.744(6) 1 d P . 1
H5B H 0.2294 0.4210 0.5037 0.035 Uiso 0.744(6) 1 d PR . 1
C6B C 0.0831(4) 0.5102(4) 0.52405(9) 0.0313(9) Uani 0.744(6) 1 d P . 1
O5B O 0.3075(8) 0.4752(7) 0.53565(9) 0.0257(11) Uani 0.744(6) 1 d P . 1
O6B O 0.0403(3) 0.5459(3) 0.50209(5) 0.0390(8) Uani 0.744(6) 1 d P . 1
H6BO H -0.0255 0.5905 0.5040 0.059 Uiso 0.744(6) 1 calc PR . 1
O7B O 0.0365(7) 0.5369(6) 0.54331(9) 0.0537(15) Uani 0.744(6) 1 d P . 1
C5B' C 0.196(2) 0.4403(9) 0.5304(3) 0.0288(11) Uani 0.256(6) 1 d PD . 2
H5B' H 0.2089 0.4552 0.5122 0.035 Uiso 0.256(6) 1 calc PR . 2
C6B' C 0.0939(15) 0.5326(14) 0.5387(4) 0.0313(9) Uani 0.256(6) 1 d P . 2
O5B' O 0.314(3) 0.483(2) 0.5421(4) 0.0257(11) Uani 0.256(6) 1 d P . 2
O6B' O 0.1247(8) 0.6399(7) 0.53327(18) 0.037(2) Uani 0.256(6) 1 d P . 2
H6B' H 0.0658 0.6864 0.5384 0.056 Uiso 0.256(6) 1 calc PR . 2
O7B' O 0.0015(14) 0.5114(13) 0.5512(3) 0.050(4) Uani 0.256(6) 1 d P . 2
C1A8 C -0.0846(8) 0.5473(8) 0.62071(18) 0.0808(8) Uani 0.637(3) 1 d PD A 3
C2A8 C -0.0517(8) 0.6547(8) 0.60545(18) 0.0808(8) Uani 0.637(3) 1 d PD A 3
H2A8 H 0.0353 0.6444 0.5979 0.121 Uiso 0.637(3) 1 calc PR A 3
H3A8 H -0.0511 0.7256 0.6162 0.121 Uiso 0.637(3) 1 calc PR A 3
H4A8 H -0.1179 0.6647 0.5923 0.121 Uiso 0.637(3) 1 calc PR A 3
O1A8 O 0.0045(5) 0.4609(5) 0.62051(12) 0.0808(8) Uani 0.637(3) 1 d PD A 3
H1A8 H -0.0205 0.4050 0.6298 0.121 Uiso 0.637(3) 1 calc PR A 3
O2A8 O -0.1853(5) 0.5379(6) 0.63177(12) 0.0808(8) Uani 0.637(3) 1 d PD A 3
C1A6 C -0.1825(9) 0.2573(8) 0.65397(18) 0.0864(8) Uani 0.637(3) 1 d PD A 3
C2A6 C -0.2273(9) 0.1430(8) 0.66616(19) 0.0864(8) Uani 0.637(3) 1 d PD A 3
H2A6 H -0.3059 0.1586 0.6763 0.130 Uiso 0.637(3) 1 calc PR A 3
H3A6 H -0.1569 0.1121 0.6769 0.130 Uiso 0.637(3) 1 calc PR A 3
H4A6 H -0.2483 0.0839 0.6533 0.130 Uiso 0.637(3) 1 calc PR A 3
O1A6 O -0.2571(6) 0.3509(6) 0.65899(12) 0.0864(8) Uani 0.637(3) 1 d PD A 3
H1A6 H -0.2264 0.4114 0.6518 0.130 Uiso 0.637(3) 1 calc PR A 3
O2A6 O -0.0890(7) 0.2626(7) 0.64010(13) 0.0864(8) Uani 0.637(3) 1 d PD A 3
C1A4 C 0.9634(9) 1.2429(8) 0.81725(16) 0.0808(8) Uani 0.637(3) 1 d PD A 3
C2A4 C 1.0003(8) 1.3639(8) 0.82618(19) 0.0808(8) Uani 0.637(3) 1 d PD A 3
H2A4 H 1.0200 1.3607 0.8441 0.121 Uiso 0.637(3) 1 calc PR A 3
H3A4 H 0.9271 1.4192 0.8233 0.121 Uiso 0.637(3) 1 calc PR A 3
H4A4 H 1.0782 1.3917 0.8171 0.121 Uiso 0.637(3) 1 calc PR A 3
O1A4 O 0.9351(6) 1.2347(6) 0.79345(11) 0.0808(8) Uani 0.637(3) 1 d PD A 3
H1A4 H 0.9150 1.1639 0.7900 0.121 Uiso 0.637(3) 1 calc PR A 3
O2A4 O 0.9617(6) 1.1528(6) 0.83155(14) 0.0808(8) Uani 0.637(3) 1 d PD A 3
O5W O -0.0174(9) 0.6820(9) 0.58521(14) 0.065(2) Uani 0.363(3) 1 d P A 4
O6W O -0.1404(11) 0.6347(11) 0.6270(2) 0.0864(8) Uani 0.363(3) 1 d P A 4
O8W O -0.3205(11) 0.1883(11) 0.6652(2) 0.0864(8) Uani 0.363(3) 1 d P A 4
C1A7 C -0.0632(13) 0.3389(13) 0.6383(3) 0.0864(8) Uani 0.363(3) 1 d PD A 4
C2A7 C 0.0707(13) 0.3602(16) 0.6281(3) 0.0864(8) Uani 0.363(3) 1 d PD A 4
H2A7 H 0.1234 0.2874 0.6298 0.130 Uiso 0.363(3) 1 calc PR A 4
H3A7 H 0.1127 0.4253 0.6374 0.130 Uiso 0.363(3) 1 calc PR A 4
H4A7 H 0.0643 0.3820 0.6105 0.130 Uiso 0.363(3) 1 calc PR A 4
O1A7 O -0.0728(13) 0.2305(10) 0.6485(2) 0.0864(8) Uani 0.363(3) 1 d PD A 4
H1A7 H -0.1501 0.2197 0.6536 0.130 Uiso 0.363(3) 1 calc PR A 4
O2A7 O -0.1608(10) 0.4016(10) 0.6391(2) 0.0864(8) Uani 0.363(3) 1 d PD A 4
C1A5 C 0.9878(15) 1.2671(13) 0.8282(3) 0.0864(8) Uani 0.363(3) 1 d PD A 4
C2A5 C 0.9545(16) 1.3705(13) 0.8109(3) 0.0864(8) Uani 0.363(3) 1 d PD A 4
H2A5 H 1.0023 1.4421 0.8162 0.130 Uiso 0.363(3) 1 calc PR A 4
H3A5 H 0.8596 1.3860 0.8114 0.130 Uiso 0.363(3) 1 calc PR A 4
H4A5 H 0.9803 1.3501 0.7938 0.130 Uiso 0.363(3) 1 calc PR A 4
O1A5 O 1.0754(10) 1.2891(10) 0.8444(2) 0.0864(8) Uani 0.363(3) 1 d PD A 4
H1A5 H 1.0878 1.2282 0.8532 0.130 Uiso 0.363(3) 1 calc PR A 4
O2A5 O 0.9340(13) 1.1704(11) 0.8259(3) 0.0864(8) Uani 0.363(3) 1 d PD A 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2B K1 O2W 130.24(7) 1_565 .
O2B K1 O7A 89.98(7) 1_565 .
O2W K1 O7A 125.44(7) . .
O2B K1 O2A1 86.66(9) 1_565 .
O2W K1 O2A1 88.97(9) . .
O7A K1 O2A1 134.68(10) . .
O2B K1 O2A3 71.58(8) 1_565 .
O2W K1 O2A3 150.52(8) . .
O7A K1 O2A3 65.09(9) . .
O2A1 K1 O2A3 71.05(11) . .
O2B K1 O6B 76.18(8) 1_565 3_566
O2W K1 O6B 86.99(8) . 3_566
O7A K1 O6B 66.34(9) . 3_566
O2A1 K1 O6B 153.49(10) . 3_566
O2A3 K1 O6B 120.50(9) . 3_566
O2B K1 O3B 60.17(6) 1_565 1_565
O2W K1 O3B 71.66(6) . 1_565
O7A K1 O3B 142.17(8) . 1_565
O2A1 K1 O3B 70.70(9) . 1_565
O2A3 K1 O3B 118.70(8) . 1_565
O6B K1 O3B 83.18(8) 3_566 1_565
O2B K1 O5A 144.48(6) 1_565 .
O2W K1 O5A 75.09(6) . .
O7A K1 O5A 55.41(6) . .
O2A1 K1 O5A 122.23(8) . .
O2A3 K1 O5A 97.00(8) . .
O6B K1 O5A 81.87(8) 3_566 .
O3B K1 O5A 144.08(6) 1_565 .
O3 C1A O5A 107.9(2) . .
O3 C1A C2A 109.4(2) . .
O5A C1A C2A 109.8(2) . .
O3 C1A H1A 109.9 . .
O5A C1A H1A 109.9 . .
C2A C1A H1A 109.9 . .
O2A C2A C1A 105.3(2) . .
O2A C2A C3A 109.7(2) . .
C1A C2A C3A 110.2(2) . .
O2A C2A H2A 110.5 . .
C1A C2A H2A 110.5 . .
C3A C2A H2A 110.5 . .
O3A C3A C4A 112.6(2) . .
O3A C3A C2A 111.7(2) . .
C4A C3A C2A 110.2(2) . .
O3A C3A H3A 107.3 . .
C4A C3A H3A 107.3 . .
C2A C3A H3A 107.3 . .
O4A C4A C3A 111.1(2) . .
O4A C4A C5A 108.4(2) . .
C3A C4A C5A 107.7(2) . .
O4A C4A H4A 109.9 . .
C3A C4A H4A 109.9 . .
C5A C4A H4A 109.9 . .
O5A C5A C6A 109.9(2) . .
O5A C5A C4A 107.7(2) . .
C6A C5A C4A 111.6(2) . .
O5A C5A H5A 109.2 . .
C6A C5A H5A 109.2 . .
C4A C5A H5A 109.2 . .
O6A C6A O7A 126.8(3) . .
O6A C6A C5A 116.7(4) . .
O7A C6A C5A 116.5(3) . .
C1B O2A C2A 115.3(2) . .
C3A O3A H3AO 109.5 . .
C4A O4A H4AO 109.5 . .
C5A O5A C1A 109.7(2) . .
C5A O5A K1 118.84(16) . .
C1A O5A K1 128.14(14) . .
C6A O7A K1 129.9(2) . .
C2B O2B K1 111.78(15) . 1_545
C2B O2B H2BO 109.5 . .
K1 O2B H2BO 109.6 1_545 .
C3B O3B K1 114.59(17) . 1_545
C3B O3B H3BO 109.5 . .
K1 O3B H3BO 105.8 1_545 .
C4B O4B H4BO 109.5 . .
O2A C1B O5B 110.9(3) . .
O2A C1B O5B' 99.6(9) . .
O2A C1B C2B 108.0(2) . .
O5B C1B C2B 110.4(4) . .
O5B' C1B C2B 108.5(11) . .
O2A C1B H1B 110.1 . .
O5B C1B H1B 107.3 . .
O5B' C1B H1B 119.6 . .
C2B C1B H1B 110.2 . .
O2B C2B C1B 110.8(2) . .
O2B C2B C3B 111.7(2) . .
C1B C2B C3B 110.2(2) . .
O2B C2B H2B 107.8 . .
C1B C2B H2B 108.1 . .
C3B C2B H2B 108.1 . .
O3B C3B C2B 108.1(2) . .
O3B C3B C4B 112.2(2) . .
C2B C3B C4B 111.8(2) . .
O3B C3B H3B 108.2 . .
C2B C3B H3B 108.4 . .
C4B C3B H3B 108.1 . .
O4B C4B C3B 110.7(3) . .
O4B C4B C5B 106.1(3) . .
C3B C4B C5B 106.4(3) . .
O4B C4B C5B' 115.9(8) . .
C3B C4B C5B' 114.2(8) . .
O4B C4B H4B 110.1 . .
C3B C4B H4B 110.3 . .
C5B C4B H4B 113.1 . .
C5B' C4B H4B 94.5 . .
C2 C1 C10 113.7(3) . .
C2 C1 H11 108.8 . .
C10 C1 H11 108.8 . .
C2 C1 H12 108.8 . .
C10 C1 H12 108.8 . .
H11 C1 H12 107.7 . .
C3 C2 C1 110.0(2) . .
C3 C2 H21 109.7 . .
C1 C2 H21 109.7 . .
C3 C2 H22 109.7 . .
C1 C2 H22 109.7 . .
H21 C2 H22 108.2 . .
O3 C3 C2 110.3(2) . .
O3 C3 C4 108.4(2) . .
C2 C3 C4 113.8(2) . .
O3 C3 H31 108.1 . .
C2 C3 H31 108.1 . .
C4 C3 H31 108.1 . .
C1A O3 C3 114.9(2) . .
C23 C4 C24 107.7(3) . .
C23 C4 C3 111.4(2) . .
C24 C4 C3 107.5(2) . .
C23 C4 C5 115.1(3) . .
C24 C4 C5 108.9(2) . .
C3 C4 C5 106.1(2) . .
C6 C5 C10 109.8(2) . .
C6 C5 C4 114.3(2) . .
C10 C5 C4 117.3(2) . .
C6 C5 H51 104.7 . .
C10 C5 H51 104.7 . .
C4 C5 H51 104.7 . .
C5 C6 C7 109.6(3) . .
C5 C6 H61 109.8 . .
C7 C6 H61 109.8 . .
C5 C6 H62 109.8 . .
C7 C6 H62 109.8 . .
H61 C6 H62 108.2 . .
C6 C7 C8 114.0(3) . .
C6 C7 H71 108.7 . .
C8 C7 H71 108.7 . .
C6 C7 H72 108.7 . .
C8 C7 H72 108.7 . .
H71 C7 H72 107.6 . .
C7 C8 C26 107.0(3) . .
C7 C8 C9 110.9(2) . .
C26 C8 C9 109.7(2) . .
C7 C8 C14 110.6(2) . .
C26 C8 C14 111.6(2) . .
C9 C8 C14 107.2(2) . .
C11 C9 C10 115.7(3) . .
C11 C9 C8 108.2(2) . .
C10 C9 C8 119.0(3) . .
C11 C9 H91 104.0 . .
C10 C9 H91 104.0 . .
C8 C9 H91 104.0 . .
C9 C10 C25 113.5(2) . .
C9 C10 C1 107.7(2) . .
C25 C10 C1 108.7(2) . .
C9 C10 C5 106.2(2) . .
C25 C10 C5 113.3(3) . .
C1 C10 C5 107.1(2) . .
O11 C11 C12 119.9(3) . .
O11 C11 C9 123.6(3) . .
C12 C11 C9 116.5(3) . .
C13 C12 C11 125.1(3) . .
C13 C12 H121 117.4 . .
C11 C12 H121 117.4 . .
C12 C13 C18 118.8(3) . .
C12 C13 C14 120.0(3) . .
C18 C13 C14 121.0(3) . .
C13 C14 C27 107.3(3) . .
C13 C14 C15 111.8(2) . .
C27 C14 C15 106.6(3) . .
C13 C14 C8 108.6(3) . .
C27 C14 C8 111.9(3) . .
C15 C14 C8 110.6(3) . .
C16 C15 C14 113.5(3) . .
C16 C15 H151 108.9 . .
C14 C15 H151 108.9 . .
C16 C15 H152 108.9 . .
C14 C15 H152 108.9 . .
H151 C15 H152 107.7 . .
C15 C16 C17 112.6(3) . .
C15 C16 H161 109.1 . .
C17 C16 H161 109.1 . .
C15 C16 H162 109.1 . .
C17 C16 H162 109.1 . .
H161 C16 H162 107.8 . .
C28 C17 C22 108.1(3) . .
C28 C17 C16 109.2(3) . .
C22 C17 C16 111.8(3) . .
C28 C17 C18 110.0(3) . .
C22 C17 C18 109.1(3) . .
C16 C17 C18 108.7(3) . .
C13 C18 C19 109.7(3) . .
C13 C18 C17 112.8(3) . .
C19 C18 C17 114.3(3) . .
C13 C18 H181 106.5 . .
C19 C18 H181 106.5 . .
C17 C18 H181 106.5 . .
C18 C19 C20 114.5(4) . .
C18 C19 H191 108.6 . .
C20 C19 H191 108.6 . .
C18 C19 H192 108.6 . .
C20 C19 H192 108.6 . .
H191 C19 H192 107.6 . .
C29 C20 C30 104.9(4) . .
C29 C20 C21 111.9(4) . .
C30 C20 C21 113.4(4) . .
C29 C20 C19 109.1(4) . .
C30 C20 C19 109.8(4) . .
C21 C20 C19 107.6(4) . .
C22 C21 C20 113.4(4) . .
C22 C21 H211 108.9 . .
C20 C21 H211 108.9 . .
C22 C21 H212 108.9 . .
C20 C21 H212 108.9 . .
H211 C21 H212 107.7 . .
C21 C22 C17 115.2(4) . .
C21 C22 H221 108.5 . .
C17 C22 H221 108.5 . .
C21 C22 H222 108.5 . .
C17 C22 H222 108.5 . .
H221 C22 H222 107.5 . .
C4 C23 H231 109.5 . .
C4 C23 H232 109.5 . .
H231 C23 H232 109.5 . .
C4 C23 H233 109.5 . .
H231 C23 H233 109.5 . .
H232 C23 H233 109.5 . .
C4 C24 H241 109.5 . .
C4 C24 H242 109.5 . .
H241 C24 H242 109.5 . .
C4 C24 H243 109.5 . .
H241 C24 H243 109.5 . .
H242 C24 H243 109.5 . .
C10 C25 H251 109.5 . .
C10 C25 H252 109.5 . .
H251 C25 H252 109.5 . .
C10 C25 H253 109.5 . .
H251 C25 H253 109.5 . .
H252 C25 H253 109.5 . .
C8 C26 H261 109.5 . .
C8 C26 H262 109.5 . .
H261 C26 H262 109.5 . .
C8 C26 H263 109.5 . .
H261 C26 H263 109.5 . .
H262 C26 H263 109.5 . .
C14 C27 H271 109.5 . .
C14 C27 H272 109.5 . .
H271 C27 H272 109.5 . .
C14 C27 H273 109.5 . .
H271 C27 H273 109.5 . .
H272 C27 H273 109.5 . .
C17 C28 H281 109.5 . .
C17 C28 H282 109.5 . .
H281 C28 H282 109.5 . .
C17 C28 H283 109.5 . .
H281 C28 H283 109.5 . .
H282 C28 H283 109.5 . .
C20 C29 H291 109.5 . .
C20 C29 H292 109.5 . .
H291 C29 H292 109.5 . .
C20 C29 H293 109.5 . .
H291 C29 H293 109.5 . .
H292 C29 H293 109.5 . .
O30 C30 O31 122.9(4) . .
O30 C30 C20 123.3(4) . .
O31 C30 C20 113.6(4) . .
C30 O31 H311 109.5 . .
K1 O2W H1W2 116.0 . .
K1 O2W H2W2 97.5 . .
H1W2 O2W H2W2 106.5 . .
O2A1 C1A1 O1A1 123.3(4) . .
O2A1 C1A1 C2A1 121.7(6) . .
O1A1 C1A1 C2A1 115.0(5) . .
C1A1 C2A1 H2A1 109.5 . .
C1A1 C2A1 H3A1 109.5 . .
H2A1 C2A1 H3A1 109.5 . .
C1A1 C2A1 H4A1 109.5 . .
H2A1 C2A1 H4A1 109.5 . .
H3A1 C2A1 H4A1 109.5 . .
C1A1 O1A1 H1A1 109.5 . .
C1A1 O2A1 K1 136.1(3) . .
O2A2 C1A2 O1A2 124.4(6) . .
O2A2 C1A2 C2A2 121.6(6) . .
O1A2 C1A2 C2A2 113.9(5) . .
C1A2 C2A2 H2A2 109.5 . .
C1A2 C2A2 H3A2 109.5 . .
H2A2 C2A2 H3A2 109.5 . .
C1A2 C2A2 H4A2 109.5 . .
H2A2 C2A2 H4A2 109.5 . .
H3A2 C2A2 H4A2 109.5 . .
C1A2 O1A2 H1A2 109.5 . .
O2A3 C1A3 O1A3 121.7(4) . .
O2A3 C1A3 C2A3 121.6(4) . .
O1A3 C1A3 C2A3 116.6(4) . .
C1A3 C2A3 H2A3 109.5 . .
C1A3 C2A3 H3A3 109.5 . .
H2A3 C2A3 H3A3 109.5 . .
C1A3 C2A3 H4A3 109.5 . .
H2A3 C2A3 H4A3 109.5 . .
H3A3 C2A3 H4A3 109.5 . .
C1A3 O1A3 H1A3 109.5 . .
C1A3 O2A3 K1 119.8(3) . .
O5B C5B C6B 109.3(5) . .
O5B C5B C4B 106.8(5) . .
C6B C5B C4B 109.8(4) . .
O5B C5B H5B 109.0 . .
C6B C5B H5B 111.0 . .
C4B C5B H5B 110.9 . .
O7B C6B O6B 125.2(4) . .
O7B C6B C5B 123.4(5) . .
O6B C6B C5B 111.4(4) . .
C1B O5B C5B 111.0(4) . .
C6B O6B K1 148.7(3) . 3_466
C6B O6B H6BO 109.5 . .
K1 O6B H6BO 99.7 3_466 .
O5B' C5B' C6B' 102.3(14) . .
O5B' C5B' C4B 116.3(16) . .
C6B' C5B' C4B 121.4(13) . .
O5B' C5B' H5B' 105.1 . .
C6B' C5B' H5B' 105.1 . .
C4B C5B' H5B' 105.1 . .
O7B' C6B' O6B' 121.1(16) . .
O7B' C6B' C5B' 124.7(14) . .
O6B' C6B' C5B' 113.8(14) . .
C5B' O5B' C1B 105.9(15) . .
C6B' O6B' H6B' 109.5 . .
O2A8 C1A8 O1A8 121.8(8) . .
O2A8 C1A8 C2A8 122.5(8) . .
O1A8 C1A8 C2A8 115.6(7) . .
C1A8 C2A8 H2A8 109.5 . .
C1A8 C2A8 H3A8 109.5 . .
H2A8 C2A8 H3A8 109.5 . .
C1A8 C2A8 H4A8 109.5 . .
H2A8 C2A8 H4A8 109.5 . .
H3A8 C2A8 H4A8 109.5 . .
C1A8 O1A8 H1A8 109.5 . .
O2A6 C1A6 O1A6 122.6(9) . .
O2A6 C1A6 C2A6 123.0(9) . .
O1A6 C1A6 C2A6 114.4(7) . .
C1A6 C2A6 H2A6 109.5 . .
C1A6 C2A6 H3A6 109.5 . .
H2A6 C2A6 H3A6 109.5 . .
C1A6 C2A6 H4A6 109.5 . .
H2A6 C2A6 H4A6 109.5 . .
H3A6 C2A6 H4A6 109.5 . .
C1A6 O1A6 H1A6 109.5 . .
O2A4 C1A4 O1A4 122.0(8) . .
O2A4 C1A4 C2A4 122.3(9) . .
O1A4 C1A4 C2A4 115.6(8) . .
C1A4 C2A4 H2A4 109.5 . .
C1A4 C2A4 H3A4 109.5 . .
H2A4 C2A4 H3A4 109.5 . .
C1A4 C2A4 H4A4 109.5 . .
H2A4 C2A4 H4A4 109.5 . .
H3A4 C2A4 H4A4 109.5 . .
C1A4 O1A4 H1A4 109.5 . .
O2A7 C1A7 O1A7 116.7(12) . .
O2A7 C1A7 C2A7 132.0(14) . .
O1A7 C1A7 C2A7 111.3(12) . .
C1A7 C2A7 H2A7 109.5 . .
C1A7 C2A7 H3A7 109.5 . .
H2A7 C2A7 H3A7 109.5 . .
C1A7 C2A7 H4A7 109.5 . .
H2A7 C2A7 H4A7 109.5 . .
H3A7 C2A7 H4A7 109.5 . .
C1A7 O1A7 H1A7 109.5 . .
O2A5 C1A5 O1A5 123.9(14) . .
O2A5 C1A5 C2A5 120.9(13) . .
O1A5 C1A5 C2A5 115.2(13) . .
C1A5 C2A5 H2A5 109.5 . .
C1A5 C2A5 H3A5 109.5 . .
H2A5 C2A5 H3A5 109.5 . .
C1A5 C2A5 H4A5 109.5 . .
H2A5 C2A5 H4A5 109.5 . .
H3A5 C2A5 H4A5 109.5 . .
C1A5 O1A5 H1A5 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O2B 2.731(2) 1_565
K1 O2W 2.780(3) .
K1 O7A 2.783(3) .
K1 O2A1 2.785(3) .
K1 O2A3 2.796(3) .
K1 O6B 2.913(3) 3_566
K1 O3B 2.949(2) 1_565
K1 O5A 2.961(2) .
C1A O3 1.384(3) .
C1A O5A 1.432(3) .
C1A C2A 1.523(4) .
C1A H1A 1.0000 .
C2A O2A 1.431(3) .
C2A C3A 1.533(4) .
C2A H2A 1.0000 .
C3A O3A 1.416(3) .
C3A C4A 1.522(4) .
C3A H3A 1.0000 .
C4A O4A 1.430(3) .
C4A C5A 1.527(4) .
C4A H4A 1.0000 .
C5A O5A 1.431(3) .
C5A C6A 1.519(4) .
C5A H5A 1.0000 .
C6A O6A 1.244(5) .
C6A O7A 1.250(5) .
O2A C1B 1.388(3) .
O3A H3AO 0.8400 .
O4A H4AO 0.8400 .
O2B C2B 1.418(3) .
O2B K1 2.731(2) 1_545
O2B H2BO 0.8400 .
O3B C3B 1.422(3) .
O3B K1 2.949(2) 1_545
O3B H3BO 0.8400 .
O4B C4B 1.412(4) .
O4B H4BO 0.8400 .
C1B O5B 1.414(8) .
C1B O5B' 1.51(3) .
C1B C2B 1.519(4) .
C1B H1B 1.0001 .
C2B C3B 1.522(4) .
C2B H2B 1.0000 .
C3B C4B 1.525(4) .
C3B H3B 1.0000 .
C4B C5B 1.530(5) .
C4B C5B' 1.535(10) .
C4B H4B 1.0000 .
C1 C2 1.525(4) .
C1 C10 1.558(4) .
C1 H11 0.9900 .
C1 H12 0.9900 .
C2 C3 1.513(4) .
C2 H21 0.9900 .
C2 H22 0.9900 .
C3 O3 1.457(3) .
C3 C4 1.541(4) .
C3 H31 1.0000 .
C4 C23 1.533(4) .
C4 C24 1.537(4) .
C4 C5 1.564(4) .
C5 C6 1.529(4) .
C5 C10 1.561(4) .
C5 H51 1.0000 .
C6 C7 1.534(4) .
C6 H61 0.9900 .
C6 H62 0.9900 .
C7 C8 1.535(4) .
C7 H71 0.9900 .
C7 H72 0.9900 .
C8 C26 1.553(4) .
C8 C9 1.567(4) .
C8 C14 1.589(5) .
C9 C11 1.519(4) .
C9 C10 1.547(4) .
C9 H91 1.0000 .
C10 C25 1.554(4) .
C11 O11 1.227(4) .
C11 C12 1.467(5) .
C12 C13 1.337(5) .
C12 H121 0.9500 .
C13 C18 1.516(5) .
C13 C14 1.533(4) .
C14 C27 1.543(5) .
C14 C15 1.555(4) .
C15 C16 1.531(5) .
C15 H151 0.9900 .
C15 H152 0.9900 .
C16 C17 1.542(5) .
C16 H161 0.9900 .
C16 H162 0.9900 .
C17 C28 1.533(6) .
C17 C22 1.535(5) .
C17 C18 1.550(5) .
C18 C19 1.528(6) .
C18 H181 1.0000 .
C19 C20 1.533(6) .
C19 H191 0.9900 .
C19 H192 0.9900 .
C20 C29 1.528(8) .
C20 C30 1.531(6) .
C20 C21 1.532(7) .
C21 C22 1.511(8) .
C21 H211 0.9900 .
C21 H212 0.9900 .
C22 H221 0.9900 .
C22 H222 0.9900 .
C23 H231 0.9800 .
C23 H232 0.9800 .
C23 H233 0.9800 .
C24 H241 0.9800 .
C24 H242 0.9800 .
C24 H243 0.9800 .
C25 H251 0.9800 .
C25 H252 0.9800 .
C25 H253 0.9800 .
C26 H261 0.9800 .
C26 H262 0.9800 .
C26 H263 0.9800 .
C27 H271 0.9800 .
C27 H272 0.9800 .
C27 H273 0.9800 .
C28 H281 0.9800 .
C28 H282 0.9800 .
C28 H283 0.9800 .
C29 H291 0.9800 .
C29 H292 0.9800 .
C29 H293 0.9800 .
C30 O30 1.210(6) .
C30 O31 1.313(6) .
O31 H311 0.8400 .
O2W H1W2 0.8394 .
O2W H2W2 0.8396 .
C1A1 O2A1 1.222(6) .
C1A1 O1A1 1.315(7) .
C1A1 C2A1 1.483(6) .
C2A1 H2A1 0.9800 .
C2A1 H3A1 0.9800 .
C2A1 H4A1 0.9800 .
O1A1 H1A1 0.8400 .
C1A2 O2A2 1.219(7) .
C1A2 O1A2 1.312(7) .
C1A2 C2A2 1.474(9) .
C2A2 H2A2 0.9800 .
C2A2 H3A2 0.9800 .
C2A2 H4A2 0.9800 .
O1A2 H1A2 0.8400 .
C1A3 O2A3 1.230(5) .
C1A3 O1A3 1.300(5) .
C1A3 C2A3 1.473(6) .
C2A3 H2A3 0.9800 .
C2A3 H3A3 0.9800 .
C2A3 H4A3 0.9800 .
O1A3 H1A3 0.8400 .
C5B O5B 1.417(8) .
C5B C6B 1.518(7) .
C5B H5B 1.0000 .
C6B O7B 1.175(7) .
C6B O6B 1.317(5) .
O6B K1 2.913(3) 3_466
O6B H6BO 0.8400 .
C5B' O5B' 1.43(3) .
C5B' C6B' 1.53(3) .
C5B' H5B' 1.0000 .
C6B' O7B' 1.18(2) .
C6B' O6B' 1.276(18) .
O6B' H6B' 0.8400 .
C1A8 O2A8 1.187(9) .
C1A8 O1A8 1.325(9) .
C1A8 C2A8 1.493(11) .
C2A8 H2A8 0.9800 .
C2A8 H3A8 0.9800 .
C2A8 H4A8 0.9800 .
O1A8 H1A8 0.8400 .
C1A6 O2A6 1.208(9) .
C1A6 O1A6 1.321(10) .
C1A6 C2A6 1.508(11) .
C2A6 H2A6 0.9800 .
C2A6 H3A6 0.9800 .
C2A6 H4A6 0.9800 .
O1A6 H1A6 0.8400 .
C1A4 O2A4 1.268(10) .
C1A4 O1A4 1.311(9) .
C1A4 C2A4 1.486(10) .
C2A4 H2A4 0.9800 .
C2A4 H3A4 0.9800 .
C2A4 H4A4 0.9800 .
O1A4 H1A4 0.8400 .
C1A7 O2A7 1.216(12) .
C1A7 O1A7 1.336(13) .
C1A7 C2A7 1.484(13) .
C2A7 H2A7 0.9800 .
C2A7 H3A7 0.9800 .
C2A7 H4A7 0.9800 .
O1A7 H1A7 0.8400 .
C1A5 O2A5 1.219(13) .
C1A5 O1A5 1.267(13) .
C1A5 C2A5 1.523(14) .
C2A5 H2A5 0.9800 .
C2A5 H3A5 0.9800 .
C2A5 H4A5 0.9800 .
O1A5 H1A5 0.8400 .
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
O31 H311 O2A4 0.84 1.86 2.681(8) 164.4 .
O31 H311 O2A5 0.84 1.92 2.763(14) 176.0 .
O2W H1W2 O2A2 0.84 1.91 2.735(5) 167.8 .
O2W H2W2 O3 0.84 1.99 2.815(3) 166.7 .
O1A1 H1A1 O2A3 0.84 1.78 2.620(5) 175.6 .
O1A3 H1A3 O7A 0.84 1.65 2.470(3) 163.8 .
O1A7 H1A7 O8W 0.84 1.87 2.711(17) 177.4 .
O1A8 H1A8 O2A6 0.84 1.83 2.634(10) 160.9 .
O1A6 H1A6 O2A8 0.84 1.83 2.654(9) 168.9 .
O1A4 H1A4 O30 0.84 1.90 2.709(7) 162.6 .
O3A H3AO O6A 0.84 1.80 2.624(3) 168.2 3_466
O4A H4AO O2W 0.84 1.82 2.639(3) 164.0 3_566
O2B H2BO O4B 0.84 1.94 2.770(3) 168.9 3_556
O3B H3BO O3A 0.84 1.83 2.669(3) 173.2 3_456
O4B H4BO O1A3 0.84 1.93 2.748(3) 164.3 1_445
O6B H6BO O4A 0.84 1.72 2.523(3) 159.0 1_455
O1A2 H1A2 O3B 0.84 2.02 2.803(5) 155.3 1_565
O1A5 H1A5 O6W 0.84 1.58 2.403(17) 164.9 4_656
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_4
O3 C1A C2A O2A -68.4(2) .
O5A C1A C2A O2A 173.33(19) .
O3 C1A C2A C3A 173.4(2) .
O5A C1A C2A C3A 55.1(3) .
O2A C2A C3A O3A 67.1(3) .
C1A C2A C3A O3A -177.5(2) .
O2A C2A C3A C4A -167.0(2) .
C1A C2A C3A C4A -51.5(3) .
O3A C3A C4A O4A -60.5(3) .
C2A C3A C4A O4A 174.1(2) .
O3A C3A C4A C5A -179.0(2) .
C2A C3A C4A C5A 55.5(3) .
O4A C4A C5A O5A 175.7(2) .
C3A C4A C5A O5A -64.0(3) .
O4A C4A C5A C6A 55.0(3) .
C3A C4A C5A C6A 175.3(3) .
O5A C5A C6A O6A 145.5(3) .
C4A C5A C6A O6A -95.1(4) .
O5A C5A C6A O7A -34.6(4) .
C4A C5A C6A O7A 84.8(3) .
C1A C2A O2A C1B 145.3(2) .
C3A C2A O2A C1B -96.1(3) .
C6A C5A O5A C1A -168.7(2) .
C4A C5A O5A C1A 69.6(3) .
O3 C1A O5A C5A 175.8(2) .
C2A C1A O5A C5A -65.0(3) .
C2A O2A C1B O5B -66.5(4) .
C2A O2A C1B O5B' -74.4(10) .
C2A O2A C1B C2B 172.4(2) .
O2A C1B C2B O2B -62.9(3) .
O5B C1B C2B O2B 175.7(3) .
O5B' C1B C2B O2B -170.0(8) .
O2A C1B C2B C3B 172.9(2) .
O5B C1B C2B C3B 51.6(3) .
O5B' C1B C2B C3B 65.9(9) .
O2B C2B C3B O3B 63.1(3) .
C1B C2B C3B O3B -173.3(2) .
O2B C2B C3B C4B -172.9(2) .
C1B C2B C3B C4B -49.4(3) .
O3B C3B C4B O4B -68.1(3) .
C2B C3B C4B O4B 170.3(2) .
O3B C3B C4B C5B 177.0(3) .
C2B C3B C4B C5B 55.4(4) .
O3B C3B C4B C5B' 158.9(8) .
C2B C3B C4B C5B' 37.3(8) .
C10 C1 C2 C3 -57.5(3) .
C1 C2 C3 O3 -177.9(2) .
C1 C2 C3 C4 60.1(3) .
O5A C1A O3 C3 -83.8(3) .
C2A C1A O3 C3 156.8(2) .
C2 C3 O3 C1A 98.8(3) .
C4 C3 O3 C1A -136.0(2) .
O3 C3 C4 C23 -53.1(3) .
C2 C3 C4 C23 70.0(3) .
O3 C3 C4 C24 64.6(3) .
C2 C3 C4 C24 -172.3(3) .
O3 C3 C4 C5 -179.0(2) .
C2 C3 C4 C5 -55.9(3) .
C23 C4 C5 C6 60.5(3) .
C24 C4 C5 C6 -60.5(3) .
C3 C4 C5 C6 -175.9(2) .
C23 C4 C5 C10 -70.2(3) .
C24 C4 C5 C10 168.9(3) .
C3 C4 C5 C10 53.5(3) .
C10 C5 C6 C7 -66.6(3) .
C4 C5 C6 C7 159.2(3) .
C5 C6 C7 C8 57.1(4) .
C6 C7 C8 C26 76.8(3) .
C6 C7 C8 C9 -42.7(4) .
C6 C7 C8 C14 -161.5(3) .
C7 C8 C9 C11 176.1(3) .
C26 C8 C9 C11 58.2(3) .
C14 C8 C9 C11 -63.1(3) .
C7 C8 C9 C10 41.3(4) .
C26 C8 C9 C10 -76.6(3) .
C14 C8 C9 C10 162.0(2) .
C11 C9 C10 C25 -56.1(3) .
C8 C9 C10 C25 75.5(3) .
C11 C9 C10 C1 64.3(3) .
C8 C9 C10 C1 -164.1(3) .
C11 C9 C10 C5 178.8(3) .
C8 C9 C10 C5 -49.6(3) .
C2 C1 C10 C9 165.7(2) .
C2 C1 C10 C25 -70.9(3) .
C2 C1 C10 C5 51.9(3) .
C6 C5 C10 C9 60.6(3) .
C4 C5 C10 C9 -166.7(2) .
C6 C5 C10 C25 -64.7(3) .
C4 C5 C10 C25 68.1(3) .
C6 C5 C10 C1 175.5(3) .
C4 C5 C10 C1 -51.8(3) .
C10 C9 C11 O11 -6.4(5) .
C8 C9 C11 O11 -142.9(4) .
C10 C9 C11 C12 173.7(3) .
C8 C9 C11 C12 37.2(4) .
O11 C11 C12 C13 173.3(4) .
C9 C11 C12 C13 -6.7(5) .
C11 C12 C13 C18 177.0(3) .
C11 C12 C13 C14 3.1(5) .
C12 C13 C14 C27 91.2(4) .
C18 C13 C14 C27 -82.6(4) .
C12 C13 C14 C15 -152.2(3) .
C18 C13 C14 C15 34.0(4) .
C12 C13 C14 C8 -30.0(4) .
C18 C13 C14 C8 156.2(3) .
C7 C8 C14 C13 -179.7(2) .
C26 C8 C14 C13 -60.7(3) .
C9 C8 C14 C13 59.4(3) .
C7 C8 C14 C27 62.1(3) .
C26 C8 C14 C27 -179.0(3) .
C9 C8 C14 C27 -58.9(3) .
C7 C8 C14 C15 -56.7(3) .
C26 C8 C14 C15 62.2(3) .
C9 C8 C14 C15 -177.7(2) .
C13 C14 C15 C16 -40.4(4) .
C27 C14 C15 C16 76.6(4) .
C8 C14 C15 C16 -161.5(3) .
C14 C15 C16 C17 56.6(5) .
C15 C16 C17 C28 59.3(4) .
C15 C16 C17 C22 178.9(4) .
C15 C16 C17 C18 -60.6(5) .
C12 C13 C18 C19 -85.6(4) .
C14 C13 C18 C19 88.2(4) .
C12 C13 C18 C17 145.7(3) .
C14 C13 C18 C17 -40.4(5) .
C28 C17 C18 C13 -68.7(4) .
C22 C17 C18 C13 172.9(3) .
C16 C17 C18 C13 50.8(4) .
C28 C17 C18 C19 165.1(3) .
C22 C17 C18 C19 46.7(4) .
C16 C17 C18 C19 -75.4(4) .
C13 C18 C19 C20 179.6(3) .
C17 C18 C19 C20 -52.5(5) .
C18 C19 C20 C29 175.6(4) .
C18 C19 C20 C30 -69.9(5) .
C18 C19 C20 C21 53.9(5) .
C29 C20 C21 C22 -174.9(4) .
C30 C20 C21 C22 66.7(5) .
C19 C20 C21 C22 -55.0(5) .
C20 C21 C22 C17 55.7(5) .
C28 C17 C22 C21 -168.3(4) .
C16 C17 C22 C21 71.5(5) .
C18 C17 C22 C21 -48.7(5) .
C29 C20 C30 O30 88.9(6) .
C21 C20 C30 O30 -148.7(5) .
C19 C20 C30 O30 -28.3(7) .
C29 C20 C30 O31 -86.9(5) .
C21 C20 C30 O31 35.5(6) .
C19 C20 C30 O31 155.9(4) .
O4B C4B C5B O5B 177.6(4) .
C3B C4B C5B O5B -64.4(5) .
C5B' C4B C5B O5B 53(3) .
O4B C4B C5B C6B 59.2(4) .
C3B C4B C5B C6B 177.2(3) .
C5B' C4B C5B C6B -65(3) .
O5B C5B C6B O7B -56.0(7) .
C4B C5B C6B O7B 60.8(7) .
O5B C5B C6B O6B 124.3(5) .
C4B C5B C6B O6B -118.9(4) .
O2A C1B O5B C5B 176.1(4) .
O5B' C1B O5B C5B -149(6) .
C2B C1B O5B C5B -64.3(5) .
C6B C5B O5B C1B -170.2(5) .
C4B C5B O5B C1B 71.1(6) .
O7B C6B O6B K1 -157.9(5) 3_466
C5B C6B O6B K1 21.8(7) 3_466
O4B C4B C5B' O5B' -174.1(13) .
C3B C4B C5B' O5B' -43.7(17) .
C5B C4B C5B' O5B' -112(4) .
O4B C4B C5B' C6B' 60.5(17) .
C3B C4B C5B' C6B' -169.1(13) .
C5B C4B C5B' C6B' 122(4) .
O5B' C5B' C6B' O7B' -117(2) .
C4B C5B' C6B' O7B' 15(3) .
O5B' C5B' C6B' O6B' 55(2) .
C4B C5B' C6B' O6B' -172.9(14) .
C6B' C5B' O5B' C1B -168.2(15) .
C4B C5B' O5B' C1B 57(2) .
O2A C1B O5B' C5B' 179.3(14) .
C2B C1B O5B' C5B' -68.0(16) .
