#------------------------------------------------------------------------------
#$Date: 2024-10-06 07:10:49 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295102 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/35/7133527.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_7133527
loop_
_publ_author_name
'Aynetdinova, Daniya'
'Jaschinski, Megan'
'Jenkins, Timothy C.'
'Donohoe, Timothy J.'
_publ_section_title
;
 HFIP promoted carbo-lactonisation as a new route to functionalised
 lactones.
;
_journal_issue                   73
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9997
_journal_page_last               10000
_journal_paper_doi               10.1039/d4cc02472a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C32 H28 O2'
_chemical_formula_sum            'C32 H28 O2'
_chemical_formula_weight         444.57
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2023-06-01
_audit_creation_method           'CRYSTALS_ver_14_build_c42b451 '
_audit_update_record
;
2024-04-17 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.785(4)
_cell_angle_beta                 93.664(4)
_cell_angle_gamma                93.898(4)
_cell_formula_units_Z            2
_cell_length_a                   5.9846(3)
_cell_length_b                   8.7340(4)
_cell_length_c                   23.1074(10)
_cell_measurement_reflns_used    5924
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.29
_cell_measurement_theta_min      5.02
_cell_volume                     1197.87(10)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_unetI/netI     0.120
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25744
_diffrn_reflns_theta_full        73.975
_diffrn_reflns_theta_max         63.891
_diffrn_reflns_theta_min         3.849
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_exptl_crystal_colour            'translucent pale colourless'
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0001651
_refine_ls_shift/su_mean         0.0000167
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 1.06P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1314
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1314
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                3115
_reflns_number_total             4968
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.63
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          7.1(2)
_oxford_structure_analysis_title 021tjd23MJ03
_cod_data_source_file            d4cc02472a2.cif
_cod_data_source_block           2g
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133525--7133530.cif.
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7133527
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0657
_reflns_number_all               3936
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.9686(3) 0.1614(2) 0.13581(7) 0.0232 1.0000 Uani . . . . . .
C2 C 0.7489(4) 0.1510(3) 0.16084(11) 0.0217 1.0000 Uani . . . . . .
C3 C 0.7675(4) 0.0362(3) 0.20693(11) 0.0231 1.0000 Uani . . . . . .
C4 C 0.9294(4) 0.0905(3) 0.26017(11) 0.0249 1.0000 Uani . . . . . .
C5 C 0.9769(4) -0.0436(3) 0.29405(11) 0.0228 1.0000 Uani . . . . . .
C6 C 0.9079(4) -0.0739(3) 0.34626(11) 0.0216 1.0000 Uani . . . . . .
C7 C 0.9623(4) -0.2194(3) 0.37210(11) 0.0227 1.0000 Uani . . . . . .
C8 C 1.1613(5) -0.2892(3) 0.36171(12) 0.0283 1.0000 Uani . . . . . .
C9 C 1.2003(5) -0.4312(3) 0.38237(12) 0.0314 1.0000 Uani . . . . . .
C10 C 1.0428(5) -0.5041(3) 0.41370(13) 0.0341 1.0000 Uani . . . . . .
C11 C 0.8470(5) -0.4346(3) 0.42517(13) 0.0341 1.0000 Uani . . . . . .
C12 C 0.8081(4) -0.2946(3) 0.40492(12) 0.0281 1.0000 Uani . . . . . .
C13 C 0.7666(4) 0.0292(3) 0.38092(11) 0.0220 1.0000 Uani . . . . . .
C14 C 0.5608(4) 0.0717(3) 0.35849(12) 0.0277 1.0000 Uani . . . . . .
C15 C 0.4293(5) 0.1622(3) 0.39253(13) 0.0335 1.0000 Uani . . . . . .
C16 C 0.5006(5) 0.2106(3) 0.44979(13) 0.0335 1.0000 Uani . . . . . .
C17 C 0.7063(5) 0.1697(3) 0.47274(12) 0.0318 1.0000 Uani . . . . . .
C18 C 0.8381(5) 0.0800(3) 0.43841(11) 0.0274 1.0000 Uani . . . . . .
C19 C 0.5803(4) 0.0970(3) 0.10761(11) 0.0226 1.0000 Uani . . . . . .
C20 C 0.5295(4) -0.0761(3) 0.09726(10) 0.0231 1.0000 Uani . . . . . .
C21 C 0.3273(4) -0.1414(3) 0.11349(12) 0.0291 1.0000 Uani . . . . . .
C22 C 0.2735(5) -0.2989(3) 0.10464(13) 0.0344 1.0000 Uani . . . . . .
C23 C 0.4224(5) -0.3943(3) 0.07926(13) 0.0358 1.0000 Uani . . . . . .
C24 C 0.6248(5) -0.3314(3) 0.06293(12) 0.0318 1.0000 Uani . . . . . .
C25 C 0.6782(4) -0.1736(3) 0.07167(11) 0.0276 1.0000 Uani . . . . . .
C26 C 0.6970(5) 0.1702(3) 0.05829(12) 0.0291 1.0000 Uani . . . . . .
C27 C 0.9416(4) 0.1839(3) 0.07815(11) 0.0272 1.0000 Uani . . . . . .
O28 O 1.1019(3) 0.2114(3) 0.05099(9) 0.0422 1.0000 Uani . . . . . .
C29 C 0.7035(4) 0.3094(3) 0.18734(11) 0.0231 1.0000 Uani . . . . . .
C30 C 0.8609(5) 0.4341(3) 0.18940(12) 0.0306 1.0000 Uani . . . . . .
C31 C 0.8174(6) 0.5753(3) 0.21654(15) 0.0425 1.0000 Uani . . . . . .
C32 C 0.6182(6) 0.5945(4) 0.24186(14) 0.0431 1.0000 Uani . . . . . .
C33 C 0.4604(5) 0.4727(4) 0.23967(13) 0.0403 1.0000 Uani . . . . . .
C34 C 0.5019(5) 0.3306(3) 0.21240(13) 0.0324 1.0000 Uani . . . . . .
H31 H 0.8144 -0.0590 0.1890 0.0272 1.0000 Uiso R . . . . .
H32 H 0.6199 0.0162 0.2202 0.0273 1.0000 Uiso R . . . . .
H41 H 1.0709 0.1329 0.2476 0.0298 1.0000 Uiso R . . . . .
H42 H 0.8612 0.1696 0.2849 0.0301 1.0000 Uiso R . . . . .
H51 H 1.0639 -0.1162 0.2761 0.0270 1.0000 Uiso R . . . . .
H81 H 1.2679 -0.2397 0.3411 0.0337 1.0000 Uiso R . . . . .
H91 H 1.3322 -0.4781 0.3757 0.0379 1.0000 Uiso R . . . . .
H101 H 1.0673 -0.6008 0.4269 0.0400 1.0000 Uiso R . . . . .
H111 H 0.7396 -0.4844 0.4474 0.0400 1.0000 Uiso R . . . . .
H121 H 0.6751 -0.2476 0.4129 0.0340 1.0000 Uiso R . . . . .
H141 H 0.5115 0.0395 0.3202 0.0320 1.0000 Uiso R . . . . .
H151 H 0.2928 0.1918 0.3763 0.0403 1.0000 Uiso R . . . . .
H161 H 0.4101 0.2689 0.4726 0.0408 1.0000 Uiso R . . . . .
H171 H 0.7542 0.2021 0.5111 0.0378 1.0000 Uiso R . . . . .
H181 H 0.9761 0.0533 0.4540 0.0329 1.0000 Uiso R . . . . .
H191 H 0.4402 0.1451 0.1135 0.0269 1.0000 Uiso R . . . . .
H211 H 0.2261 -0.0787 0.1307 0.0351 1.0000 Uiso R . . . . .
H221 H 0.1346 -0.3399 0.1158 0.0396 1.0000 Uiso R . . . . .
H231 H 0.3861 -0.5005 0.0731 0.0424 1.0000 Uiso R . . . . .
H241 H 0.7240 -0.3953 0.0461 0.0380 1.0000 Uiso R . . . . .
H251 H 0.8170 -0.1323 0.0602 0.0327 1.0000 Uiso R . . . . .
H261 H 0.6449 0.2727 0.0542 0.0343 1.0000 Uiso R . . . . .
H262 H 0.6705 0.1069 0.0213 0.0344 1.0000 Uiso R . . . . .
H301 H 0.9997 0.4236 0.1729 0.0370 1.0000 Uiso R . . . . .
H311 H 0.9258 0.6597 0.2178 0.0504 1.0000 Uiso R . . . . .
H321 H 0.5908 0.6901 0.2604 0.0522 1.0000 Uiso R . . . . .
H331 H 0.3236 0.4846 0.2564 0.0479 1.0000 Uiso R . . . . .
H341 H 0.3914 0.2481 0.2110 0.0389 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . O1 . C27 . 109.97(18) yes
O1 . C2 . C3 . 105.88(19) yes
O1 . C2 . C19 . 104.07(19) yes
C3 . C2 . C19 . 114.8(2) yes
O1 . C2 . C29 . 108.53(19) yes
C3 . C2 . C29 . 111.6(2) yes
C19 . C2 . C29 . 111.38(19) yes
C2 . C3 . C4 . 115.0(2) yes
C2 . C3 . H31 . 108.7 no
C4 . C3 . H31 . 108.9 no
C2 . C3 . H32 . 107.6 no
C4 . C3 . H32 . 108.4 no
H31 . C3 . H32 . 108.2 no
C3 . C4 . C5 . 109.6(2) yes
C3 . C4 . H41 . 110.0 no
C5 . C4 . H41 . 108.1 no
C3 . C4 . H42 . 109.4 no
C5 . C4 . H42 . 110.0 no
H41 . C4 . H42 . 109.8 no
C4 . C5 . C6 . 128.3(2) yes
C4 . C5 . H51 . 115.5 no
C6 . C5 . H51 . 116.2 no
C5 . C6 . C7 . 120.7(2) yes
C5 . C6 . C13 . 123.3(2) yes
C7 . C6 . C13 . 115.9(2) yes
C6 . C7 . C8 . 121.7(2) yes
C6 . C7 . C12 . 120.3(2) yes
C8 . C7 . C12 . 117.9(2) yes
C7 . C8 . C9 . 120.7(3) yes
C7 . C8 . H81 . 119.3 no
C9 . C8 . H81 . 120.1 no
C8 . C9 . C10 . 120.1(2) yes
C8 . C9 . H91 . 121.2 no
C10 . C9 . H91 . 118.7 no
C9 . C10 . C11 . 119.7(2) yes
C9 . C10 . H101 . 120.1 no
C11 . C10 . H101 . 120.2 no
C10 . C11 . C12 . 120.4(3) yes
C10 . C11 . H111 . 119.5 no
C12 . C11 . H111 . 120.1 no
C7 . C12 . C11 . 121.3(2) yes
C7 . C12 . H121 . 118.6 no
C11 . C12 . H121 . 120.1 no
C6 . C13 . C14 . 122.1(2) yes
C6 . C13 . C18 . 119.3(2) yes
C14 . C13 . C18 . 118.5(2) yes
C13 . C14 . C15 . 120.8(2) yes
C13 . C14 . H141 . 119.5 no
C15 . C14 . H141 . 119.7 no
C14 . C15 . C16 . 120.3(3) yes
C14 . C15 . H151 . 119.4 no
C16 . C15 . H151 . 120.3 no
C15 . C16 . C17 . 119.6(3) yes
C15 . C16 . H161 . 119.8 no
C17 . C16 . H161 . 120.5 no
C16 . C17 . C18 . 119.9(3) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 120.4 no
C13 . C18 . C17 . 120.9(2) yes
C13 . C18 . H181 . 119.6 no
C17 . C18 . H181 . 119.5 no
C2 . C19 . C20 . 114.92(19) yes
C2 . C19 . C26 . 101.14(19) yes
C20 . C19 . C26 . 114.4(2) yes
C2 . C19 . H191 . 108.2 no
C20 . C19 . H191 . 108.7 no
C26 . C19 . H191 . 109.0 no
C19 . C20 . C21 . 119.2(2) yes
C19 . C20 . C25 . 122.6(2) yes
C21 . C20 . C25 . 118.2(2) yes
C20 . C21 . C22 . 121.2(3) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 119.2 no
C21 . C22 . C23 . 120.1(3) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 120.6 no
C22 . C23 . C24 . 119.6(3) yes
C22 . C23 . H231 . 120.2 no
C24 . C23 . H231 . 120.3 no
C23 . C24 . C25 . 120.3(3) yes
C23 . C24 . H241 . 119.4 no
C25 . C24 . H241 . 120.3 no
C20 . C25 . C24 . 120.7(3) yes
C20 . C25 . H251 . 120.0 no
C24 . C25 . H251 . 119.3 no
C19 . C26 . C27 . 104.6(2) yes
C19 . C26 . H261 . 109.6 no
C27 . C26 . H261 . 109.7 no
C19 . C26 . H262 . 112.1 no
C27 . C26 . H262 . 110.8 no
H261 . C26 . H262 . 109.9 no
C26 . C27 . O1 . 110.2(2) yes
C26 . C27 . O28 . 129.3(2) yes
O1 . C27 . O28 . 120.5(2) yes
C2 . C29 . C30 . 122.0(2) yes
C2 . C29 . C34 . 119.5(2) yes
C30 . C29 . C34 . 118.4(2) yes
C29 . C30 . C31 . 120.3(3) yes
C29 . C30 . H301 . 120.5 no
C31 . C30 . H301 . 119.2 no
C30 . C31 . C32 . 120.8(3) yes
C30 . C31 . H311 . 119.7 no
C32 . C31 . H311 . 119.4 no
C31 . C32 . C33 . 119.4(3) yes
C31 . C32 . H321 . 120.2 no
C33 . C32 . H321 . 120.4 no
C32 . C33 . C34 . 120.3(3) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 119.5 no
C33 . C34 . C29 . 120.8(3) yes
C33 . C34 . H341 . 119.3 no
C29 . C34 . H341 . 119.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C2 . 1.470(3) yes
O1 . C27 . 1.364(3) yes
C2 . C3 . 1.527(3) yes
C2 . C19 . 1.560(3) yes
C2 . C29 . 1.515(3) yes
C3 . C4 . 1.538(3) yes
C3 . H31 . 0.964 no
C3 . H32 . 0.962 no
C4 . C5 . 1.495(3) yes
C4 . H41 . 0.973 no
C4 . H42 . 0.986 no
C5 . C6 . 1.341(3) yes
C5 . H51 . 0.935 no
C6 . C7 . 1.496(3) yes
C6 . C13 . 1.495(3) yes
C7 . C8 . 1.399(4) yes
C7 . C12 . 1.395(4) yes
C8 . C9 . 1.395(4) yes
C8 . H81 . 0.925 no
C9 . C10 . 1.378(4) yes
C9 . H91 . 0.929 no
C10 . C11 . 1.386(4) yes
C10 . H101 . 0.939 no
C11 . C12 . 1.374(4) yes
C11 . H111 . 0.953 no
C12 . H121 . 0.942 no
C13 . C14 . 1.392(4) yes
C13 . C18 . 1.396(4) yes
C14 . C15 . 1.386(4) yes
C14 . H141 . 0.929 no
C15 . C16 . 1.386(4) yes
C15 . H151 . 0.938 no
C16 . C17 . 1.390(4) yes
C16 . H161 . 0.927 no
C17 . C18 . 1.388(4) yes
C17 . H171 . 0.928 no
C18 . H181 . 0.932 no
C19 . C20 . 1.517(4) yes
C19 . C26 . 1.536(3) yes
C19 . H191 . 0.975 no
C20 . C21 . 1.389(4) yes
C20 . C25 . 1.398(4) yes
C21 . C22 . 1.386(4) yes
C21 . H211 . 0.929 no
C22 . C23 . 1.385(4) yes
C22 . H221 . 0.942 no
C23 . C24 . 1.383(4) yes
C23 . H231 . 0.935 no
C24 . C25 . 1.389(4) yes
C24 . H241 . 0.924 no
C25 . H251 . 0.946 no
C26 . C27 . 1.500(4) yes
C26 . H261 . 0.977 no
C26 . H262 . 0.977 no
C27 . O28 . 1.200(3) yes
C29 . C30 . 1.386(4) yes
C29 . C34 . 1.388(4) yes
C30 . C31 . 1.384(4) yes
C30 . H301 . 0.942 no
C31 . C32 . 1.376(5) yes
C31 . H311 . 0.945 no
C32 . C33 . 1.369(5) yes
C32 . H321 . 0.935 no
C33 . C34 . 1.389(4) yes
C33 . H331 . 0.936 no
C34 . H341 . 0.941 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C19 . H191 . O28 1_455 137 0.98 2.54 3.322(4) yes
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8722(17) 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.1278(17) -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.5400 0.4670 1.0000
