#------------------------------------------------------------------------------
#$Date: 2022-02-22 12:38:17 +0200 (Tue, 22 Feb 2022) $
#$Revision: 273106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/46/8104602.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_8104602
loop_
_publ_author_name
'Liu, Juan'
'Chen, Sai'
'Li, Honglei'
_publ_section_title
;
 The crystal structure of bis(2-acetyl-5-methoxyphenyl)carbonate 1.5
 hydrate, C19H18O7
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1341
_journal_page_last               1343
_journal_paper_doi               10.1515/ncrs-2021-0336
_journal_volume                  236
_journal_year                    2021
_chemical_absolute_configuration .
_chemical_formula_moiety         '2(C19 H18 O7), 3(H2 O)'
_chemical_formula_sum            'C38 H42 O17'
_chemical_formula_weight         770.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.467(3)
_cell_length_b                   39.168(8)
_cell_length_c                   7.6005(16)
_cell_measurement_reflns_used    6015
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.386
_cell_measurement_theta_min      2.259
_cell_volume                     3711.4(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23174
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_min         1.040
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. 
wR2(int) was 0.0628 before and 0.0474 after correction. 
The Ratio of minimum to maximum transmission is 0.8667. 
The λ/2 correction factor is 0.00150.'
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0479P)²+0.3902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                6621
_reflns_number_total             8508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0336_suppl.cif
_cod_data_source_block           zz
_cod_database_code               8104602
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.0(10)
 0.0(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O10-H10B = O10-H10A = O9-H9E = O9-H9D = O8-H8B = O8-H8A
 0.84 with sigma of 0.02
 H10A-H10B
 1.46 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C7(H7), C3(H3), C12(H12), C24(H24), C26(H26), C16(H16), C35(H35),
 C4(H4), C30(H30), C37(H37), C14(H14)
4.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C1(H1A,H1B,H1C),
 C38(H38A,H38B,H38C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C31(H31A,H31B,
 H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4413(3) 0.11012(10) 0.3131(5) 0.0752(11) Uani 1 1 d . . . . .
H1A H 0.377158 0.119257 0.261562 0.113 Uiso 1 1 calc GR . . . .
H1B H 0.439493 0.113464 0.438188 0.113 Uiso 1 1 calc GR . . . .
H1C H 0.445989 0.086150 0.287797 0.113 Uiso 1 1 calc GR . . . .
C2 C 0.5367(2) 0.16163(7) 0.2520(4) 0.0410(6) Uani 1 1 d . . . . .
C3 C 0.4571(2) 0.18203(8) 0.3220(4) 0.0443(7) Uani 1 1 d . . . . .
H3 H 0.395642 0.172300 0.369939 0.053 Uiso 1 1 calc R . . . .
C4 C 0.4698(2) 0.21678(8) 0.3200(4) 0.0410(7) Uani 1 1 d . . . . .
H4 H 0.415344 0.230342 0.365995 0.049 Uiso 1 1 calc R . . . .
C5 C 0.56072(19) 0.23265(7) 0.2522(3) 0.0333(6) Uani 1 1 d . . . . .
C6 C 0.64112(18) 0.21097(6) 0.1876(3) 0.0309(5) Uani 1 1 d . . . . .
C7 C 0.6299(2) 0.17635(7) 0.1855(3) 0.0362(6) Uani 1 1 d . . . . .
H7 H 0.684111 0.162656 0.139834 0.043 Uiso 1 1 calc R . . . .
C8 C 0.5671(2) 0.27034(7) 0.2462(4) 0.0402(6) Uani 1 1 d . . . . .
C9 C 0.4684(3) 0.29051(9) 0.2864(5) 0.0648(9) Uani 1 1 d . . . . .
H9A H 0.483573 0.314412 0.273660 0.097 Uiso 1 1 calc GR . . . .
H9B H 0.446018 0.285944 0.404903 0.097 Uiso 1 1 calc GR . . . .
H9C H 0.412293 0.284131 0.206420 0.097 Uiso 1 1 calc GR . . . .
C10 C 0.80461(18) 0.24022(6) 0.2102(3) 0.0289(5) Uani 1 1 d . . . . .
C11 C 0.95285(19) 0.27629(7) 0.1782(3) 0.0329(6) Uani 1 1 d . . . . .
C12 C 0.9351(2) 0.31069(7) 0.1772(3) 0.0391(6) Uani 1 1 d . . . . .
H12 H 0.870592 0.319525 0.135958 0.047 Uiso 1 1 calc R . . . .
C13 C 1.0155(2) 0.33234(8) 0.2392(4) 0.0439(7) Uani 1 1 d . . . . .
C14 C 1.1101(2) 0.31883(8) 0.3008(4) 0.0482(7) Uani 1 1 d . . . . .
H14 H 1.163304 0.333226 0.343623 0.058 Uiso 1 1 calc R . . . .
C15 C 1.04812(19) 0.26136(7) 0.2361(3) 0.0369(6) Uani 1 1 d . . . . .
C16 C 1.1261(2) 0.28445(8) 0.2993(4) 0.0434(7) Uani 1 1 d . . . . .
H16 H 1.190721 0.275859 0.341341 0.052 Uiso 1 1 calc R . . . .
C17 C 1.0707(2) 0.22445(8) 0.2305(4) 0.0433(7) Uani 1 1 d . . . . .
C18 C 1.1820(3) 0.21249(10) 0.2779(6) 0.0784(12) Uani 1 1 d . . . . .
H18A H 1.185214 0.188051 0.270046 0.118 Uiso 1 1 calc GR . . . .
H18B H 1.198638 0.219480 0.395842 0.118 Uiso 1 1 calc GR . . . .
H18C H 1.232966 0.222333 0.197963 0.118 Uiso 1 1 calc GR . . . .
C19 C 0.9160(3) 0.38305(9) 0.1725(5) 0.0757(11) Uani 1 1 d . . . . .
H19A H 0.905346 0.375094 0.054311 0.114 Uiso 1 1 calc GR . . . .
H19B H 0.926724 0.407314 0.171548 0.114 Uiso 1 1 calc GR . . . .
H19C H 0.853930 0.377686 0.242064 0.114 Uiso 1 1 calc GR . . . .
C20 C 0.8559(3) 0.46750(8) 0.4639(5) 0.0578(8) Uani 1 1 d . . . . .
H20A H 0.909441 0.473577 0.549094 0.087 Uiso 1 1 calc GR . . . .
H20B H 0.876068 0.476309 0.350730 0.087 Uiso 1 1 calc GR . . . .
H20C H 0.850075 0.443089 0.457580 0.087 Uiso 1 1 calc GR . . . .
C21 C 0.7508(2) 0.48225(7) 0.5168(4) 0.0408(6) Uani 1 1 d . . . . .
C22 C 0.73827(19) 0.51975(7) 0.5198(3) 0.0328(6) Uani 1 1 d . . . . .
C23 C 0.64808(19) 0.53629(7) 0.5845(3) 0.0314(5) Uani 1 1 d . . . . .
C24 C 0.6393(2) 0.57112(7) 0.5926(3) 0.0354(6) Uani 1 1 d . . . . .
H24 H 0.577867 0.581246 0.638374 0.042 Uiso 1 1 calc R . . . .
C25 C 0.7232(2) 0.59103(7) 0.5315(3) 0.0370(6) Uani 1 1 d . . . . .
C26 C 0.8133(2) 0.57577(7) 0.4616(4) 0.0402(6) Uani 1 1 d . . . . .
H26 H 0.869000 0.589107 0.417868 0.048 Uiso 1 1 calc R . . . .
C27 C 0.8204(2) 0.54089(7) 0.4569(4) 0.0388(6) Uani 1 1 d . . . . .
H27 H 0.881866 0.530895 0.410326 0.047 Uiso 1 1 calc R . . . .
C28 C 0.6338(3) 0.64290(8) 0.6061(5) 0.0578(8) Uani 1 1 d . . . . .
H28A H 0.570054 0.636580 0.543097 0.087 Uiso 1 1 calc GR . . . .
H28B H 0.644366 0.667113 0.597202 0.087 Uiso 1 1 calc GR . . . .
H28C H 0.626312 0.636633 0.727561 0.087 Uiso 1 1 calc GR . . . .
C29 C 0.500000 0.500000 0.5544(5) 0.0331(8) Uani 1 2 d S T P . .
C30 C 0.3373(2) 0.47801(9) 0.0707(4) 0.0464(7) Uani 1 1 d . . . . .
H30 H 0.393896 0.491529 0.109440 0.056 Uiso 1 1 calc R . . . .
C31 C 0.3415(3) 0.55210(10) 0.0211(7) 0.0910(14) Uani 1 1 d . . . . .
H31A H 0.327824 0.575805 -0.001944 0.137 Uiso 1 1 calc GR . . . .
H31B H 0.398235 0.544226 -0.054105 0.137 Uiso 1 1 calc GR . . . .
H31C H 0.362293 0.549285 0.141822 0.137 Uiso 1 1 calc GR . . . .
C32 C 0.2415(3) 0.53171(8) -0.0143(4) 0.0489(7) Uani 1 1 d . . . . .
C33 C 0.2465(2) 0.49404(7) 0.0009(3) 0.0375(6) Uani 1 1 d . . . . .
C34 C 0.16419(18) 0.47225(7) -0.0532(3) 0.0330(6) Uani 1 1 d . . . . .
C35 C 0.1720(2) 0.43761(7) -0.0424(4) 0.0389(6) Uani 1 1 d . . . . .
H35 H 0.115912 0.423881 -0.081246 0.047 Uiso 1 1 calc R . . . .
C36 C 0.2642(2) 0.42295(7) 0.0269(4) 0.0431(7) Uani 1 1 d . . . . .
C37 C 0.3464(2) 0.44332(9) 0.0845(4) 0.0484(7) Uani 1 1 d . . . . .
H37 H 0.407845 0.433631 0.132521 0.058 Uiso 1 1 calc R . . . .
C38 C 0.3552(3) 0.37151(11) 0.1028(5) 0.0833(13) Uani 1 1 d . . . . .
H38A H 0.418811 0.379545 0.045107 0.125 Uiso 1 1 calc GR . . . .
H38B H 0.348511 0.347313 0.085809 0.125 Uiso 1 1 calc GR . . . .
H38C H 0.359685 0.376380 0.226411 0.125 Uiso 1 1 calc GR . . . .
C39 C 0.000000 0.500000 -0.0304(5) 0.0336(8) Uani 1 2 d S T P . .
O1 O 0.53243(17) 0.12717(5) 0.2414(3) 0.0588(6) Uani 1 1 d . . . . .
O2 O 0.64969(17) 0.28509(5) 0.2060(3) 0.0593(6) Uani 1 1 d . . . . .
O3 O 0.73369(13) 0.22393(4) 0.1066(2) 0.0339(4) Uani 1 1 d . . . . .
O4 O 0.80873(14) 0.23938(5) 0.3655(2) 0.0406(4) Uani 1 1 d . . . . .
O5 O 0.87108(13) 0.25650(4) 0.1008(2) 0.0351(4) Uani 1 1 d . . . . .
O6 O 1.00302(17) 0.20357(5) 0.1858(3) 0.0585(6) Uani 1 1 d . . . . .
O7 O 1.0074(2) 0.36685(6) 0.2458(3) 0.0649(6) Uani 1 1 d . . . . .
O8 O 0.6523(4) 0.35828(9) 0.2314(7) 0.1150(12) Uani 1 1 d D . . . .
O9 O 0.6594(4) 0.39111(9) 0.5608(6) 0.1249(14) Uani 1 1 d D . . . .
O10 O 0.5910(3) 0.36449(9) 0.8789(5) 0.1094(11) Uani 1 1 d D . . . .
O11 O 0.67800(19) 0.46331(5) 0.5623(4) 0.0656(7) Uani 1 1 d . . . . .
O12 O 0.56314(13) 0.51836(5) 0.6613(2) 0.0367(4) Uani 1 1 d . . . . .
O13 O 0.500000 0.500000 0.3996(3) 0.0518(8) Uani 1 2 d S T P . .
O14 O 0.72361(16) 0.62566(5) 0.5325(3) 0.0507(5) Uani 1 1 d . . . . .
O15 O 0.1596(2) 0.54623(6) -0.0570(4) 0.0734(7) Uani 1 1 d . . . . .
O16 O 0.07183(13) 0.48503(5) -0.1354(2) 0.0379(4) Uani 1 1 d . . . . .
O17 O 0.000000 0.500000 0.1256(3) 0.0465(7) Uani 1 2 d S T P . .
O18 O 0.26413(19) 0.38819(6) 0.0307(3) 0.0668(6) Uani 1 1 d . . . . .
H8A H 0.658(7) 0.3645(19) 0.123(5) 0.19(4) Uiso 1 1 d D . . . .
H8B H 0.655(4) 0.3366(7) 0.238(7) 0.13(2) Uiso 1 1 d D . . . .
H9D H 0.638(5) 0.3882(17) 0.452(4) 0.16(3) Uiso 1 1 d D . . . .
H9E H 0.667(4) 0.4124(7) 0.562(7) 0.119(18) Uiso 1 1 d D . . . .
H10A H 0.630(6) 0.374(2) 0.793(8) 0.22(4) Uiso 1 1 d D . . . .
H10B H 0.568(19) 0.345(3) 0.86(2) 1.0(2) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10 O3 C6 117.11(18) . .
C10 O5 C11 116.84(18) . .
C29 O12 C23 117.44(19) . .
C39 O16 C34 116.15(19) . .
C25 O14 C28 118.3(2) . .
C2 O1 C1 118.4(3) . .
C36 O18 C38 117.9(3) . .
C13 O7 C19 119.4(3) . .
O5 C10 O3 105.66(19) . .
O4 C10 O3 126.9(2) . .
O4 C10 O5 127.4(2) . .
O16 C39 O16 106.6(3) 2_565 .
O17 C39 O16 126.72(14) . .
O17 C39 O16 126.72(14) . 2_565
C23 C22 C27 115.9(2) . .
C23 C22 C21 123.7(2) . .
C27 C22 C21 120.3(2) . .
O12 C29 O12 105.4(3) 2_665 .
O13 C29 O12 127.32(13) . 2_665
O13 C29 O12 127.31(13) . .
C5 C6 O3 121.5(2) . .
C7 C6 O3 116.1(2) . .
C7 C6 C5 122.2(2) . .
C22 C23 O12 121.8(2) . .
C24 C23 O12 114.9(2) . .
C24 C23 C22 123.1(2) . .
O14 C25 C24 124.3(2) . .
O14 C25 C26 115.6(2) . .
C26 C25 C24 120.0(2) . .
C33 C34 O16 121.1(2) . .
C35 C34 O16 116.1(2) . .
C35 C34 C33 122.6(2) . .
C22 C27 H27 118.9 . .
C26 C27 C22 122.2(2) . .
C26 C27 H27 118.9 . .
C15 C11 O5 121.1(2) . .
C12 C11 O5 115.0(2) . .
C12 C11 C15 123.6(2) . .
C34 C33 C30 115.6(3) . .
C34 C33 C32 123.7(3) . .
C30 C33 C32 120.7(3) . .
C6 C5 C8 123.7(2) . .
C4 C5 C6 116.2(2) . .
C4 C5 C8 120.1(2) . .
C11 C15 C16 115.2(3) . .
C11 C15 C17 124.4(2) . .
C16 C15 C17 120.4(2) . .
C6 C7 H7 120.2 . .
C6 C7 C2 119.6(3) . .
C2 C7 H7 120.2 . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C4 C3 C2 119.2(2) . .
C11 C12 H12 120.6 . .
C11 C12 C13 118.8(3) . .
C13 C12 H12 120.6 . .
C23 C24 C25 119.0(2) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
O2 C8 C5 121.7(2) . .
O2 C8 C9 119.8(3) . .
C5 C8 C9 118.5(3) . .
C25 C26 H26 120.2 . .
C27 C26 C25 119.7(2) . .
C27 C26 H26 120.2 . .
O11 C21 C22 121.4(3) . .
O11 C21 C20 119.7(3) . .
C22 C21 C20 118.9(3) . .
C15 C16 H16 118.8 . .
C14 C16 C15 122.4(3) . .
C14 C16 H16 118.8 . .
C34 C35 H35 120.2 . .
C34 C35 C36 119.6(3) . .
C36 C35 H35 120.2 . .
O1 C2 C7 115.1(3) . .
O1 C2 C3 124.8(2) . .
C3 C2 C7 120.0(3) . .
O7 C13 C12 124.4(3) . .
O7 C13 C14 115.8(3) . .
C14 C13 C12 119.8(3) . .
C5 C4 H4 118.6 . .
C3 C4 C5 122.8(3) . .
C3 C4 H4 118.6 . .
C33 C30 H30 118.6 . .
C37 C30 C33 122.8(3) . .
C37 C30 H30 118.6 . .
O18 C36 C35 114.9(3) . .
O18 C36 C37 125.1(3) . .
C37 C36 C35 120.0(3) . .
C30 C37 C36 119.5(2) . .
C30 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
O6 C17 C15 122.1(3) . .
O6 C17 C18 119.6(3) . .
C15 C17 C18 118.3(3) . .
C16 C14 C13 120.2(3) . .
C16 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
H10A O10 H10B 114(5) . .
O14 C28 H28A 109.5 . .
O14 C28 H28B 109.5 . .
O14 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O15 C32 C33 121.6(3) . .
O15 C32 C31 119.8(3) . .
C33 C32 C31 118.7(3) . .
H8A O8 H8B 109(6) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
H9D O9 H9E 100(5) . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O18 C38 H38A 109.5 . .
O18 C38 H38B 109.5 . .
O18 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O7 C19 H19A 109.5 . .
O7 C19 H19B 109.5 . .
O7 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C10 1.345(3) .
O3 C6 1.403(3) .
O5 C10 1.336(3) .
O5 C11 1.409(3) .
O12 C29 1.341(3) .
O12 C23 1.399(3) .
O16 C39 1.335(3) .
O16 C34 1.403(3) .
O4 C10 1.182(3) .
O17 C39 1.186(4) .
O14 C25 1.356(3) .
O14 C28 1.422(4) .
O13 C29 1.177(4) .
O2 C8 1.220(3) .
O6 C17 1.223(3) .
O1 C2 1.353(3) .
O1 C1 1.426(4) .
O18 C36 1.362(4) .
O18 C38 1.420(4) .
O11 C21 1.222(3) .
O7 C13 1.357(4) .
O7 C19 1.419(4) .
O15 C32 1.213(4) .
C22 C23 1.388(4) .
C22 C27 1.401(4) .
C22 C21 1.477(4) .
C6 C5 1.403(3) .
C6 C7 1.363(3) .
C23 C24 1.370(4) .
C25 C24 1.385(4) .
C25 C26 1.379(4) .
C34 C33 1.397(4) .
C34 C35 1.362(4) .
C27 H27 0.9300 .
C27 C26 1.370(4) .
C11 C15 1.395(4) .
C11 C12 1.366(4) .
C33 C30 1.399(4) .
C33 C32 1.481(4) .
C5 C8 1.479(4) .
C5 C4 1.392(4) .
C15 C16 1.411(4) .
C15 C17 1.474(4) .
C7 H7 0.9300 .
C7 C2 1.392(4) .
C3 H3 0.9300 .
C3 C2 1.381(4) .
C3 C4 1.371(4) .
C12 H12 0.9300 .
C12 C13 1.394(4) .
C24 H24 0.9300 .
C8 C9 1.493(4) .
C26 H26 0.9300 .
C21 C20 1.488(4) .
C16 H16 0.9300 .
C16 C14 1.361(4) .
C35 H35 0.9300 .
C35 C36 1.389(4) .
C13 C14 1.375(4) .
C4 H4 0.9300 .
C30 H30 0.9300 .
C30 C37 1.367(4) .
C36 C37 1.371(4) .
C37 H37 0.9300 .
C17 C18 1.508(4) .
C14 H14 0.9300 .
O10 H10A 0.89(3) .
O10 H10B 0.85(3) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C32 C31 1.505(5) .
O8 H8A 0.86(3) .
O8 H8B 0.85(3) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
O9 H9D 0.88(3) .
O9 H9E 0.84(2) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.0(10)
2 0.0(10)
