#------------------------------------------------------------------------------
#$Date: 2023-05-12 03:19:42 +0200 (Fri 12 de May de 2023) $
#$Revision: 283709 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/67/7246780.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_7246780
loop_
_publ_author_name
'Zhang, Yulong'
'Guo, Huichuang'
'Wu, Qian'
'Bi, Xiaojing'
'Shi, Enxue'
'Xiao, Junhua'
_publ_section_title
;
 Stereoselective synthesis of (E)-α,β-unsaturated esters:
 triethylamine-catalyzed allylic rearrangement of enol phosphates
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              13511
_journal_page_last               13515
_journal_paper_doi               10.1039/D3RA02430J
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C18 H19 O4 P'
_chemical_formula_sum            'C18 H19 O4 P'
_chemical_formula_weight         330.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-10-31
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-03-20 deposited with the CCDC.	2023-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                107.828(9)
_cell_angle_beta                 102.923(10)
_cell_angle_gamma                104.503(11)
_cell_formula_units_Z            2
_cell_length_a                   6.1976(8)
_cell_length_b                   12.1637(13)
_cell_length_c                   12.6520(13)
_cell_measurement_reflns_used    2939
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.2040
_cell_measurement_theta_min      3.8450
_cell_volume                     831.07(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  31.00   1.00    1.00    --  -40.73  57.00  60.00   72
  2  ω    -69.00  31.00   1.00    1.00    --  -40.73  57.00-180.00  100
  3  ω     46.00  89.00   1.00    1.00    --   40.73-125.00   0.00   43
  4  ω     54.00 108.00   1.00    2.00    --  107.58 -94.00-120.00   54
  5  ω     38.00  77.00   1.00    2.00    --  107.58 -94.00-150.00   39
  6  ω     31.00 136.00   1.00    2.00    --  107.58 -30.00-180.00  105
  7  ω    127.00 175.00   1.00    2.00    --  107.58  45.00-150.00   48
  8  ω     83.00 138.00   1.00    2.00    --  107.58  30.00 120.00   55
  9  ω     84.00 174.00   1.00    2.00    --  107.58  61.00 150.00   90
 10  ω   -112.00 -45.00   1.00    1.00    --  -41.23 -77.00 -60.00   67
 11  ω   -119.00 -62.00   1.00    1.00    --  -41.23-162.00 153.00   57
 12  ω     24.00  64.00   1.00    1.00    --   41.23  38.00  30.00   40
 13  ω     77.00 116.00   1.00    1.00    --   41.23  38.00  30.00   39
 14  ω     40.00 122.00   1.00    2.00    --  106.95 -30.00  90.00   82
 15  ω    138.00 168.00   1.00    2.00    --  106.95 125.00  60.00   30
 16  ω     34.00 112.00   1.00    2.00    --  106.95-125.00  30.00   78
 17  ω     40.00 133.00   1.00    2.00    --  106.95 -61.00   0.00   93
 18  ω     56.00  94.00   1.00    2.00    --  106.95 -94.00 150.00   38
 19  ω     79.00 109.00   1.00    2.00    --  106.95 -94.00  60.00   30
 20  ω    132.00 158.00   1.00    2.00    --  106.95 117.00  30.00   26
 21  ω    115.00 141.00   1.00    2.00    --  106.95 125.00 150.00   26
 22  ω    132.00 158.00   1.00    2.00    --  106.95  61.00 -60.00   26
 23  ω    108.00 120.00   1.00    2.00    --  106.95 -45.00   0.00   12
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0988146000
_diffrn_orient_matrix_UB_12      0.0866526000
_diffrn_orient_matrix_UB_13      0.1305062000
_diffrn_orient_matrix_UB_21      0.1468945000
_diffrn_orient_matrix_UB_22      0.1006101000
_diffrn_orient_matrix_UB_23      -0.0308853000
_diffrn_orient_matrix_UB_31      -0.2058632000
_diffrn_orient_matrix_UB_32      0.0492279000
_diffrn_orient_matrix_UB_33      -0.0174519000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5688
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.882
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0931
_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)+(0.1489P)²+1.0948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2526
_refine_ls_wR_factor_ref         0.2603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2353
_reflns_number_total             2912
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 139.3769° 
 around [0.57 -0.33 -0.75] (reciprocal) or [0.94 -0.15 -0.30] (direct)
;
_cod_data_source_file            d3ra02430j2.cif
_cod_data_source_block           p4
_cod_original_cell_volume        831.07(18)
_cod_database_code               7246780
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
;
_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 2.383
_oxdiff_exptl_absorpt_empirical_full_min 0.354
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_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_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
P1 P 0.54062(17) 0.38909(9) 0.65896(9) 0.0297(4) Uani 1 1 d . . . . .
O1 O 0.7735(5) 0.3940(3) 0.6454(3) 0.0404(8) Uani 1 1 d . . . . .
O2 O 0.3643(5) 0.4152(3) 0.5636(2) 0.0309(7) Uani 1 1 d . . . . .
O3 O 0.0799(8) 0.1751(4) 0.1956(3) 0.0650(12) Uani 1 1 d . . . . .
O4 O 0.4254(9) 0.1382(4) 0.2370(3) 0.0651(12) Uani 1 1 d . . . . .
C1 C 0.3785(7) 0.2402(4) 0.6516(3) 0.0294(9) Uani 1 1 d . . . . .
C2 C 0.1646(8) 0.2168(4) 0.6731(4) 0.0343(9) Uani 1 1 d . . . . .
H2 H 0.094910 0.278732 0.688330 0.041 Uiso 1 1 calc R U . . .
C3 C 0.0538(9) 0.1015(5) 0.6719(4) 0.0419(11) Uani 1 1 d . . . . .
H3 H -0.091330 0.085246 0.687599 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1527(9) 0.0106(4) 0.6483(4) 0.0437(11) Uani 1 1 d . . . . .
H4 H 0.076514 -0.067844 0.647832 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3645(10) 0.0350(5) 0.6253(5) 0.0493(12) Uani 1 1 d . . . . .
H5 H 0.432356 -0.027532 0.607693 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4760(8) 0.1483(4) 0.6278(5) 0.0422(11) Uani 1 1 d . . . . .
H6 H 0.622086 0.164305 0.613014 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5527(7) 0.5037(4) 0.7900(4) 0.0323(9) Uani 1 1 d . . . . .
C8 C 0.7488(9) 0.5435(5) 0.8895(4) 0.0432(11) Uani 1 1 d . . . . .
H8 H 0.872632 0.511180 0.885408 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7636(11) 0.6300(5) 0.9943(5) 0.0550(14) Uani 1 1 d . . . . .
H9 H 0.896633 0.656069 1.062065 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5859(10) 0.6786(5) 1.0006(5) 0.0509(13) Uani 1 1 d . . . . .
H10 H 0.597144 0.738256 1.072550 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3931(10) 0.6406(5) 0.9030(5) 0.0484(12) Uani 1 1 d . . . . .
H11 H 0.271380 0.674475 0.907230 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3755(8) 0.5528(4) 0.7981(4) 0.0391(10) Uani 1 1 d . . . . .
H12 H 0.240389 0.526128 0.731078 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2538(7) 0.3386(4) 0.4470(4) 0.0285(9) Uani 1 1 d . . . . .
C14 C 0.0146(8) 0.3430(5) 0.4059(4) 0.0429(11) Uani 1 1 d . . . . .
H14A H -0.073604 0.323308 0.456993 0.064 Uiso 1 1 calc R U . . .
H14B H -0.067355 0.282981 0.325174 0.064 Uiso 1 1 calc R U . . .
H14C H 0.026059 0.425647 0.408447 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3652(8) 0.2744(4) 0.3879(4) 0.0363(10) Uani 1 1 d . . . . .
H15 H 0.520113 0.282734 0.429694 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2671(10) 0.1928(5) 0.2647(4) 0.0449(11) Uani 1 1 d . . . . .
C17 C 0.3703(18) 0.0574(7) 0.1165(6) 0.083(2) Uani 1 1 d . . . . .
H17A H 0.276141 0.086212 0.063741 0.099 Uiso 1 1 calc R U . . .
H17B H 0.518679 0.061053 0.098293 0.099 Uiso 1 1 calc R U . . .
C18 C 0.2409(17) -0.0679(6) 0.0943(6) 0.082(2) Uani 1 1 d . . . . .
H18A H 0.217500 -0.120498 0.013575 0.123 Uiso 1 1 calc R U . . .
H18B H 0.087250 -0.073206 0.104924 0.123 Uiso 1 1 calc R U . . .
H18C H 0.329600 -0.095335 0.149244 0.123 Uiso 1 1 calc R U . . .
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'
P P 0.2955 0.4335 '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
O1 P1 O2 116.64(18) . . ?
O1 P1 C1 111.45(19) . . ?
O1 P1 C7 114.3(2) . . ?
O2 P1 C1 104.73(17) . . ?
O2 P1 C7 99.78(18) . . ?
C7 P1 C1 108.87(19) . . ?
C13 O2 P1 125.6(2) . . ?
C16 O4 C17 118.1(6) . . ?
C2 C1 P1 121.9(3) . . ?
C6 C1 P1 118.4(3) . . ?
C6 C1 C2 119.7(4) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 P1 118.0(4) . . ?
C12 C7 P1 123.2(3) . . ?
C12 C7 C8 118.8(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.6(5) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O2 C13 C14 110.1(4) . . ?
C15 C13 O2 120.4(4) . . ?
C15 C13 C14 129.5(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15 117.5 . . ?
C13 C15 C16 124.9(5) . . ?
C16 C15 H15 117.5 . . ?
O3 C16 O4 124.2(5) . . ?
O3 C16 C15 127.5(5) . . ?
O4 C16 C15 108.3(5) . . ?
O4 C17 H17A 109.2 . . ?
O4 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 O4 112.1(6) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
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 . . ?
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
P1 O1 1.480(3) . ?
P1 O2 1.602(3) . ?
P1 C1 1.801(4) . ?
P1 C7 1.781(4) . ?
O2 C13 1.379(5) . ?
O3 C16 1.209(7) . ?
O4 C16 1.365(7) . ?
O4 C17 1.445(7) . ?
C1 C2 1.390(6) . ?
C1 C6 1.385(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(6) . ?
C7 C12 1.384(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.478(6) . ?
C13 C15 1.337(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.454(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.439(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O2 C13 C14 144.1(3) . . . . ?
P1 O2 C13 C15 -36.3(5) . . . . ?
P1 C1 C2 C3 -176.7(3) . . . . ?
P1 C1 C6 C5 177.7(4) . . . . ?
P1 C7 C8 C9 -178.3(4) . . . . ?
P1 C7 C12 C11 179.0(4) . . . . ?
O1 P1 O2 C13 69.6(3) . . . . ?
O1 P1 C1 C2 173.8(3) . . . . ?
O1 P1 C1 C6 -3.9(4) . . . . ?
O1 P1 C7 C8 -31.5(4) . . . . ?
O1 P1 C7 C12 149.8(4) . . . . ?
O2 P1 C1 C2 -59.2(4) . . . . ?
O2 P1 C1 C6 123.1(4) . . . . ?
O2 P1 C7 C8 -156.8(3) . . . . ?
O2 P1 C7 C12 24.6(4) . . . . ?
O2 C13 C15 C16 -178.9(4) . . . . ?
C1 P1 O2 C13 -54.1(3) . . . . ?
C1 P1 C7 C8 93.9(4) . . . . ?
C1 P1 C7 C12 -84.8(4) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C4 C5 C6 C1 -0.9(8) . . . . ?
C6 C1 C2 C3 0.9(7) . . . . ?
C7 P1 O2 C13 -166.7(3) . . . . ?
C7 P1 C1 C2 46.8(4) . . . . ?
C7 P1 C1 C6 -130.9(4) . . . . ?
C7 C8 C9 C10 -0.8(8) . . . . ?
C8 C7 C12 C11 0.4(7) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C10 C11 C12 C7 -0.9(7) . . . . ?
C12 C7 C8 C9 0.4(7) . . . . ?
C13 C15 C16 O3 4.3(8) . . . . ?
C13 C15 C16 O4 -176.5(4) . . . . ?
C14 C13 C15 C16 0.6(7) . . . . ?
C16 O4 C17 C18 -89.8(8) . . . . ?
C17 O4 C16 O3 2.3(8) . . . . ?
C17 O4 C16 C15 -176.8(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_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 0.6996 5901 192 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.3004 5912 192 nmt 0.4715 -0.0434 -0.3843 -1.6552 -0.9589 -0.4107 -0.8510
0.8421 -0.0079
