#------------------------------------------------------------------------------
#$Date: 2025-07-30 08:51:54 +0300 (Wed, 30 Jul 2025) $
#$Revision: 301408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/77/4517739.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_4517739
loop_
_publ_author_name
'Hu, Hongchao'
'Luo, Fan'
'Wang, Mingjie'
'Fu, Zhihuan'
'Shu, Xugang'
_publ_section_title
;
 New Method for Extracting and Purifying Dihydromyricetin from
 Ampelopsis grossedentata.
;
_journal_issue                   23
_journal_name_full               'ACS omega'
_journal_page_first              13955
_journal_page_last               13962
_journal_paper_doi               10.1021/acsomega.0c01222
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C15 H12 O8, 2(H2 O)'
_chemical_formula_sum            'C15 H16 O10'
_chemical_formula_weight         356.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.6270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.37330(10)
_cell_length_b                   7.89610(10)
_cell_length_c                   24.1511(2)
_cell_measurement_reflns_used    17164
_cell_measurement_temperature    100.00(17)
_cell_measurement_theta_max      77.4170
_cell_measurement_theta_min      2.8230
_cell_volume                     2928.60(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(17)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -24.00  37.00   0.50    0.55    --   -0.90  82.00-180.00  122
  2  ω    -37.00  33.00   0.50    0.55    --   -0.90 -82.00-150.00  140
  3  ω     -6.00  22.00   0.50    0.55    --   -0.90 -82.00   0.00   56
  4  ω    -34.00  20.00   0.50    0.55    --   -0.90  82.00  60.00  108
  5  ω    -32.00  39.00   0.50    0.55    --    0.90  82.00 150.00  142
  6  ω    -72.00  28.00   0.50    0.55    --    0.90 -19.00 -60.00  200
  7  ω     17.00 132.00   0.50    4.00    --  105.10 -57.00-180.00  230
  8  ω     86.00 133.00   0.50    4.00    --  105.10 -82.00  30.00   94
  9  ω     21.00 139.00   0.50    4.00    --  105.10 -82.00-180.00  236
 10  ω     61.00 135.00   0.50    4.00    --  105.10 -77.00 -30.00  148
 11  ω    169.00 194.00   0.50    4.00    --  105.10  19.00-180.00   50
 12  ω     90.00 194.00   0.50    4.00    --  105.10  19.00  60.00  208
 13  ω     48.00  82.00   0.50    4.00    --  105.10 -82.00  30.00   68
 14  ω     37.00 140.00   0.50    4.00    --  105.10 -82.00 -60.00  206
 15  ω     88.00 113.00   0.50    4.00    --  105.10 -82.00 120.00   50
 16  ω     74.00 144.00   0.50    4.00    --  105.10  19.00-180.00  140
 17  ω     31.00  73.00   0.50    4.00    --  105.10 -57.00  90.00   84
 18  ω     74.00 190.00   0.50    4.00    --  105.10  19.00 120.00  232
 19  ω    161.00 186.00   0.50    4.00    --  105.10  82.00  90.00   50
 20  ω     16.00  61.00   0.50    4.00    --  105.10 -38.00 -30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0801245000
_diffrn_orient_matrix_UB_12      0.0544376000
_diffrn_orient_matrix_UB_13      -0.0363815000
_diffrn_orient_matrix_UB_21      0.0601852000
_diffrn_orient_matrix_UB_22      0.0575072000
_diffrn_orient_matrix_UB_23      -0.0456876000
_diffrn_orient_matrix_UB_31      -0.0049455000
_diffrn_orient_matrix_UB_32      -0.1783080000
_diffrn_orient_matrix_UB_33      -0.0257935000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26415
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.781
_diffrn_reflns_theta_min         2.877
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_recrystallization_method needle
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0536P)²+1.1754P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5531
_reflns_number_total             6048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c01222_si_001.cif
_cod_data_source_block           190629w
_cod_depositor_comments
;
          Adding full bibliography for 4517739.cif.

2025-07-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H32 O20'
_cod_original_formula_weight         712.55
_cod_original_formula_moiety         '2(C15 H12 O8), H O, 3(H2 O)'
_cod_original_formula_units_Z            4
_cod_database_code               4517739
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O'
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.021) H37(0.02) H7(0.02) H13(0.02) H34(0.025) H26(0.025)
 H24(0.024) H3(0.025) H20(0.025) H29(0.026) H50(0.026) H49(0.027) H45(0.028)
 H1A(0.029) H25A(0.027) H25B(0.027) H38A(0.031) H38B(0.031) H8(0.015)
 H10(0.015) H48(0.016) H32(0.015) H30(0.016) H23(0.016) H11(0.015) H21(0.017)
 H35(0.014) H36(0.014) H12(0.015) H46(0.018)
 Fixed X: H2(-0.1581) H37(0.288) H7(0.0105) H13(-0.1743) H34(0.4844)
 H26(0.3125) H24(0.2589) H3(-0.2357) H20(-0.0321) H29(0.2256) H50(0.8535)
 H49(0.7428) H45(0.4298) H1A(-0.2752) H25A(0.3105) H25B(0.3757) H38A(0.2864)
 H38B(0.2309) H8(0.0349) H10(-0.1675) H48(0.6514) H32(0.5106) H30(0.2965)
 H23(0.1726) H11(-0.0816) H21(0.1398) H35(0.3894) H36(0.424) H12(-0.0382)
 H46(0.6144)
 Fixed Y: H2(0.5009) H37(0.0804) H7(0.2839) H13(0.1022) H34(0.2962)
 H26(0.4945) H24(0.645) H3(0.6868) H20(0.1711) H29(0.6537) H50(0.6898)
 H49(0.5558) H45(0.1452) H1A(0.5815) H25A(0.8865) H25B(0.7683) H38A(-0.2088)
 H38B(-0.1994) H8(0.2684) H10(0.5756) H48(0.5012) H32(0.2685) H30(0.5436)
 H23(0.5734) H11(0.4897) H21(0.41) H35(0.4665) H36(0.1149) H12(0.1428)
 H46(0.3447)
 Fixed Z: H2(0.0697) H37(0.782) H7(0.088) H13(0.3249) H34(0.5476) H26(0.5315)
 H24(0.4454) H3(0.1718) H20(0.4906) H29(0.6303) H50(0.8549) H49(0.9039)
 H45(0.9517) H1A(0.0063) H25A(0.408) H25B(0.4002) H38A(0.8166) H38B(0.7697)
 H8(0.2251) H10(0.2515) H48(0.8283) H32(0.6853) H30(0.7134) H23(0.37)
 H11(0.3283) H21(0.5267) H35(0.7897) H36(0.7733) H12(0.3121) H46(0.985)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.660
_oxdiff_exptl_absorpt_empirical_full_min 0.556
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_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
O18 O 0.04393(5) 0.43088(11) 0.32225(3) 0.01249(17) Uani 1 1 d . . . . .
O2 O -0.11447(5) 0.44431(11) 0.07747(3) 0.01413(17) Uani 1 1 d . . . . .
H2 H -0.1581 0.5009 0.0697 0.021 Uiso 1 1 calc GR . . . .
O37 O 0.30088(5) 0.18007(11) 0.77759(3) 0.01365(17) Uani 1 1 d . . . . .
H37 H 0.2880 0.0804 0.7820 0.020 Uiso 1 1 calc GR . . . .
O7 O 0.02633(5) 0.26639(11) 0.12034(3) 0.01335(17) Uani 1 1 d . . . . .
H7 H 0.0105 0.2839 0.0880 0.020 Uiso 1 1 calc GR . . . .
O13 O -0.16222(5) 0.20128(11) 0.31858(3) 0.01354(17) Uani 1 1 d . . . . .
H13 H -0.1743 0.1022 0.3249 0.020 Uiso 1 1 calc GR . . . .
O43 O 0.51267(5) 0.39276(11) 0.78258(3) 0.01404(18) Uani 1 1 d . . . . .
O34 O 0.49938(6) 0.27036(12) 0.57956(3) 0.01663(18) Uani 1 1 d . . . . .
H34 H 0.4844 0.2962 0.5476 0.025 Uiso 1 1 calc GR . . . .
O15 O -0.09367(6) 0.12486(11) 0.42253(3) 0.01661(18) Uani 1 1 d . . . . .
O26 O 0.35139(6) 0.42607(12) 0.53911(3) 0.01640(18) Uani 1 1 d . . . . .
H26 H 0.3125 0.4945 0.5315 0.025 Uiso 1 1 calc GR . . . .
O24 O 0.23635(6) 0.59645(11) 0.47105(3) 0.01609(18) Uani 1 1 d . . . . .
H24 H 0.2589 0.6450 0.4454 0.024 Uiso 1 1 calc GR . . . .
O3 O -0.21778(6) 0.62301(11) 0.14805(3) 0.01659(18) Uani 1 1 d . . . . .
H3 H -0.2357 0.6868 0.1718 0.025 Uiso 1 1 calc GR . . . .
O40 O 0.36181(6) 0.11594(11) 0.88432(3) 0.01671(18) Uani 1 1 d . . . . .
O20 O 0.00803(6) 0.22128(12) 0.50703(3) 0.01681(18) Uani 1 1 d . . . . .
H20 H -0.0321 0.1711 0.4906 0.025 Uiso 1 1 calc GR . . . .
O29 O 0.24241(6) 0.58171(12) 0.60872(3) 0.01738(19) Uani 1 1 d . . . . .
H29 H 0.2256 0.6537 0.6303 0.026 Uiso 1 1 calc GR . . . .
O50 O 0.80636(6) 0.64007(11) 0.84477(4) 0.01757(19) Uani 1 1 d . . . . .
H50 H 0.8535 0.6898 0.8549 0.026 Uiso 1 1 d G . . . .
O49 O 0.71659(6) 0.51570(12) 0.92963(3) 0.01802(19) Uani 1 1 d . . . . .
H49 H 0.7428 0.5558 0.9039 0.027 Uiso 1 1 calc GR . . . .
O45 O 0.47413(6) 0.18402(12) 0.96708(3) 0.01839(19) Uani 1 1 d . . . . .
H45 H 0.4298 0.1452 0.9517 0.028 Uiso 1 1 calc GR . . . .
O1 O -0.27162(6) 0.57739(13) 0.04153(4) 0.01949(19) Uani 1 1 d . . . . .
H1A H -0.2752 0.5815 0.0063 0.029 Uiso 1 1 d G . . . .
O25 O 0.32146(6) 0.78812(11) 0.39577(4) 0.01809(19) Uani 1 1 d . . . . .
H25A H 0.3105 0.8865 0.4080 0.027 Uiso 1 1 d G . . . .
H25B H 0.3757 0.7683 0.4002 0.027 Uiso 1 1 d G . . . .
O38 O 0.27588(6) -0.15714(12) 0.78613(4) 0.0207(2) Uani 1 1 d . . . . .
H38A H 0.2864 -0.2088 0.8166 0.031 Uiso 1 1 d G . . . .
H38B H 0.2309 -0.1994 0.7697 0.031 Uiso 1 1 d G . . . .
C17 C 0.06838(7) 0.42114(14) 0.37737(4) 0.0112(2) Uani 1 1 d . . . . .
C5 C -0.10040(7) 0.43958(15) 0.13339(4) 0.0113(2) Uani 1 1 d . . . . .
C6 C -0.02946(7) 0.34599(14) 0.15468(5) 0.0116(2) Uani 1 1 d . . . . .
C8 C -0.01169(7) 0.33363(15) 0.21150(5) 0.0125(2) Uani 1 1 d . . . . .
H8 H 0.0349 0.2684 0.2251 0.015 Uiso 1 1 calc R . . . .
C28 C 0.31354(7) 0.50046(15) 0.63204(5) 0.0128(2) Uani 1 1 d . . . . .
C33 C 0.44311(7) 0.34063(15) 0.61529(5) 0.0127(2) Uani 1 1 d . . . . .
C19 C 0.05061(8) 0.31754(15) 0.47060(5) 0.0127(2) Uani 1 1 d . . . . .
C27 C 0.36804(8) 0.42326(15) 0.59503(5) 0.0128(2) Uani 1 1 d . . . . .
C16 C 0.02150(7) 0.32058(15) 0.41402(5) 0.0118(2) Uani 1 1 d . . . . .
C9 C -0.06391(8) 0.41936(15) 0.24801(5) 0.0123(2) Uani 1 1 d . . . . .
C10 C -0.13312(7) 0.51706(15) 0.22727(5) 0.0127(2) Uani 1 1 d . . . . .
H10 H -0.1675 0.5756 0.2515 0.015 Uiso 1 1 calc R . . . .
C4 C -0.15132(7) 0.52789(15) 0.17039(5) 0.0123(2) Uani 1 1 d . . . . .
C42 C 0.53921(7) 0.37253(15) 0.83687(5) 0.0121(2) Uani 1 1 d . . . . .
C48 C 0.61727(8) 0.44651(15) 0.85361(5) 0.0135(2) Uani 1 1 d . . . . .
H48 H 0.6514 0.5012 0.8283 0.016 Uiso 1 1 calc R . . . .
C47 C 0.64369(8) 0.43713(15) 0.90960(5) 0.0137(2) Uani 1 1 d . . . . .
C22 C 0.16682(7) 0.50652(15) 0.45123(5) 0.0129(2) Uani 1 1 d . . . . .
C32 C 0.46134(7) 0.32655(15) 0.67197(5) 0.0126(2) Uani 1 1 d . . . . .
H32 H 0.5106 0.2685 0.6853 0.015 Uiso 1 1 calc R . . . .
C30 C 0.33235(7) 0.49037(15) 0.68883(5) 0.0129(2) Uani 1 1 d . . . . .
H30 H 0.2965 0.5436 0.7134 0.016 Uiso 1 1 calc R . . . .
C44 C 0.51913(8) 0.27267(15) 0.92989(5) 0.0139(2) Uani 1 1 d . . . . .
C31 C 0.40522(7) 0.40008(14) 0.70872(5) 0.0118(2) Uani 1 1 d . . . . .
C41 C 0.48826(7) 0.28185(15) 0.87381(5) 0.0126(2) Uani 1 1 d . . . . .
C14 C -0.05076(7) 0.21870(15) 0.39338(5) 0.0126(2) Uani 1 1 d . . . . .
C23 C 0.14120(7) 0.51108(15) 0.39498(5) 0.0132(2) Uani 1 1 d . . . . .
H23 H 0.1726 0.5734 0.3700 0.016 Uiso 1 1 calc R . . . .
C11 C -0.04775(7) 0.40333(15) 0.30959(5) 0.0123(2) Uani 1 1 d . . . . .
H11 H -0.0816 0.4897 0.3283 0.015 Uiso 1 1 calc R . . . .
C21 C 0.12191(8) 0.41078(15) 0.48934(5) 0.0145(2) Uani 1 1 d . . . . .
H21 H 0.1398 0.4100 0.5267 0.017 Uiso 1 1 calc R . . . .
C39 C 0.41030(7) 0.19487(15) 0.85397(5) 0.0124(2) Uani 1 1 d . . . . .
C35 C 0.42008(7) 0.37706(15) 0.77032(5) 0.0120(2) Uani 1 1 d . . . . .
H35 H 0.3894 0.4665 0.7897 0.014 Uiso 1 1 calc R . . . .
C36 C 0.39080(7) 0.20359(15) 0.79130(5) 0.0119(2) Uani 1 1 d . . . . .
H36 H 0.4240 0.1149 0.7733 0.014 Uiso 1 1 calc R . . . .
C12 C -0.07190(7) 0.22892(15) 0.33095(5) 0.0127(2) Uani 1 1 d . . . . .
H12 H -0.0382 0.1428 0.3121 0.015 Uiso 1 1 calc R . . . .
C46 C 0.59542(8) 0.35020(16) 0.94790(5) 0.0152(2) Uani 1 1 d . . . . .
H46 H 0.6144 0.3447 0.9850 0.018 Uiso 1 1 calc R . . . .
H1B H -0.2763(15) 0.680(3) 0.0550(10) 0.048(6) Uiso 1 1 d . . . . .
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'
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
C17 O18 C11 114.78(8) . . ?
C42 O43 C35 115.78(9) . . ?
O18 C17 C16 121.08(10) . . ?
O18 C17 C23 117.04(10) . . ?
C23 C17 C16 121.88(10) . . ?
O2 C5 C6 117.83(10) . . ?
O2 C5 C4 123.53(10) . . ?
C6 C5 C4 118.60(10) . . ?
O7 C6 C5 121.28(10) . . ?
O7 C6 C8 117.67(10) . . ?
C8 C6 C5 121.03(10) . . ?
C6 C8 C9 119.81(11) . . ?
O29 C28 C27 115.74(10) . . ?
O29 C28 C30 124.02(10) . . ?
C30 C28 C27 120.24(11) . . ?
O34 C33 C27 120.38(10) . . ?
O34 C33 C32 118.99(10) . . ?
C32 C33 C27 120.62(11) . . ?
O20 C19 C16 119.66(10) . . ?
O20 C19 C21 119.14(10) . . ?
C21 C19 C16 121.19(11) . . ?
O26 C27 C28 122.50(10) . . ?
O26 C27 C33 118.02(10) . . ?
C28 C27 C33 119.47(10) . . ?
C17 C16 C19 117.77(10) . . ?
C17 C16 C14 120.31(10) . . ?
C19 C16 C14 121.85(10) . . ?
C8 C9 C11 120.74(10) . . ?
C10 C9 C8 119.69(10) . . ?
C10 C9 C11 119.54(10) . . ?
C9 C10 C4 120.39(11) . . ?
O3 C4 C5 116.98(10) . . ?
O3 C4 C10 122.61(10) . . ?
C10 C4 C5 120.41(11) . . ?
O43 C42 C48 116.75(10) . . ?
O43 C42 C41 121.15(10) . . ?
C48 C42 C41 122.09(10) . . ?
C42 C48 C47 118.18(11) . . ?
O49 C47 C48 121.48(11) . . ?
O49 C47 C46 116.55(10) . . ?
C46 C47 C48 121.95(11) . . ?
O24 C22 C23 120.90(10) . . ?
O24 C22 C21 117.20(10) . . ?
C23 C22 C21 121.90(11) . . ?
C33 C32 C31 119.46(10) . . ?
C28 C30 C31 119.76(10) . . ?
O45 C44 C41 120.13(11) . . ?
O45 C44 C46 118.33(10) . . ?
C46 C44 C41 121.53(11) . . ?
C32 C31 C30 120.33(10) . . ?
C32 C31 C35 120.59(10) . . ?
C30 C31 C35 119.03(10) . . ?
C42 C41 C44 117.37(11) . . ?
C42 C41 C39 120.56(10) . . ?
C44 C41 C39 121.98(11) . . ?
O15 C14 C16 124.16(10) . . ?
O15 C14 C12 119.94(10) . . ?
C16 C14 C12 115.89(10) . . ?
C17 C23 C22 118.42(11) . . ?
O18 C11 C9 108.20(9) . . ?
O18 C11 C12 108.37(9) . . ?
C9 C11 C12 112.33(9) . . ?
C19 C21 C22 118.79(10) . . ?
O40 C39 C41 123.80(10) . . ?
O40 C39 C36 120.81(10) . . ?
C41 C39 C36 115.38(10) . . ?
O43 C35 C31 107.18(9) . . ?
O43 C35 C36 108.04(9) . . ?
C31 C35 C36 113.60(9) . . ?
O37 C36 C39 111.67(9) . . ?
O37 C36 C35 109.70(9) . . ?
C39 C36 C35 108.62(9) . . ?
O13 C12 C14 111.08(9) . . ?
O13 C12 C11 108.56(9) . . ?
C11 C12 C14 109.73(9) . . ?
C44 C46 C47 118.80(11) . . ?
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
O18 C17 1.3688(13) . ?
O18 C11 1.4449(13) . ?
O2 C5 1.3585(13) . ?
O37 C36 1.4188(13) . ?
O7 C6 1.3724(14) . ?
O13 C12 1.4238(13) . ?
O43 C42 1.3646(13) . ?
O43 C35 1.4458(13) . ?
O34 C33 1.3671(14) . ?
O15 C14 1.2338(15) . ?
O26 C27 1.3632(13) . ?
O24 C22 1.3524(14) . ?
O3 C4 1.3597(14) . ?
O40 C39 1.2375(15) . ?
O20 C19 1.3540(14) . ?
O29 C28 1.3667(14) . ?
O49 C47 1.3511(14) . ?
O45 C44 1.3535(14) . ?
C17 C16 1.4113(16) . ?
C17 C23 1.3764(16) . ?
C5 C6 1.3958(16) . ?
C5 C4 1.4005(16) . ?
C6 C8 1.3904(16) . ?
C8 C9 1.3946(17) . ?
C28 C27 1.3933(16) . ?
C28 C30 1.3910(16) . ?
C33 C27 1.3947(16) . ?
C33 C32 1.3892(15) . ?
C19 C16 1.4185(15) . ?
C19 C21 1.3794(17) . ?
C16 C14 1.4418(16) . ?
C9 C10 1.3889(17) . ?
C9 C11 1.5019(15) . ?
C10 C4 1.3921(15) . ?
C42 C48 1.3785(17) . ?
C42 C41 1.4092(16) . ?
C48 C47 1.3960(16) . ?
C47 C46 1.3929(17) . ?
C22 C23 1.3975(15) . ?
C22 C21 1.3978(17) . ?
C32 C31 1.3927(16) . ?
C30 C31 1.3945(16) . ?
C44 C41 1.4163(15) . ?
C44 C46 1.3757(17) . ?
C31 C35 1.5057(15) . ?
C41 C39 1.4441(16) . ?
C14 C12 1.5301(15) . ?
C11 C12 1.5225(16) . ?
C39 C36 1.5309(15) . ?
C35 C36 1.5351(16) . ?
