#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:49:06 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059932.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_7059932
loop_
_publ_author_name
'Todorov, Petar'
'Georgieva, Stela'
'Peneva, Petia'
'Rusew, Rusi'
'Shivachev, Boris'
'Georgiev, Anton'
_publ_section_title
;
 Experimental and theoretical study of bidirectional photoswitching
 behavior of 5,5′-diphenylhydantoin Schiff bases: synthesis,
 crystal structure and kinetic approaches
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15081
_journal_page_last               15099
_journal_paper_doi               10.1039/D0NJ03301D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C22 H17 N3 O3'
_chemical_formula_sum            'C22 H17 N3 O3'
_chemical_formula_weight         371.38
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-06-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-23 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                107.718(14)
_cell_angle_beta                 96.228(10)
_cell_angle_gamma                106.521(11)
_cell_formula_units_Z            2
_cell_length_a                   8.5374(8)
_cell_length_b                   10.4625(17)
_cell_length_c                   11.6521(17)
_cell_measurement_reflns_used    1733
_cell_measurement_temperature    290
_cell_measurement_theta_max      26.7520
_cell_measurement_theta_min      3.4490
_cell_volume                     928.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      290
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3974
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  82.00   1.00   90.00    --    7.68  38.00 -90.00   96
  2  ω    -17.00  78.00   1.00   90.00    --    7.68  77.00   0.00   95
  3  ω    -67.00  39.00   1.00   90.00    --    7.68 -77.00 120.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0755735000
_diffrn_orient_matrix_UB_12      -0.0015586000
_diffrn_orient_matrix_UB_13      0.0204553000
_diffrn_orient_matrix_UB_21      -0.0180163000
_diffrn_orient_matrix_UB_22      0.0375648000
_diffrn_orient_matrix_UB_23      -0.0382671000
_diffrn_orient_matrix_UB_31      -0.0428101000
_diffrn_orient_matrix_UB_32      -0.0655187000
_diffrn_orient_matrix_UB_33      -0.0489501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5865
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.560
_diffrn_reflns_theta_min         2.737
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0618
_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)+(0.0896P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2745
_reflns_number_total             5865
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9778° 
 around [-0.00 -0.71 0.71] (reciprocal) or [-0.21 -0.82 0.53] (direct)
;
_cod_data_source_file            d0nj03301d2.cif
_cod_data_source_block           exp_531_2_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7059930--7059932.cif.'
_cod_original_cell_volume        928.6(2)
_cod_database_code               7059932
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 N3 O2 H20'
_chemical_oxdiff_usercomment     'Petyia SB2 Ph'
_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   0.987
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7129(16)
 0.2871(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 O16-H16
 1.01 with sigma of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C9(H9), C8(H8), C7(H7), C9A(H9A), C5A(H5A), C12(H12),
 C13(H13), C6(H6), C8A(H8A), C15(H15), C14(H14), C6A(H6A), C7A(H7A)
;
_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 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.750
_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
O1 O 0.0382(3) 0.5742(3) 0.3765(2) 0.0506(7) Uani 1 1 d . . . . .
N3 N 0.1570(4) 0.5088(3) 0.1652(3) 0.0451(8) Uani 1 1 d . . . . .
N2 N 0.1117(4) 0.4124(3) 0.2252(3) 0.0438(8) Uani 1 1 d . . . . .
N1 N 0.0472(4) 0.3607(3) 0.3879(3) 0.0454(8) Uani 1 1 d . . . . .
O2 O 0.1702(4) 0.2131(3) 0.1147(2) 0.0632(8) Uani 1 1 d . . . . .
O16 O 0.2001(5) 0.7633(3) 0.1599(3) 0.0859(11) Uani 1 1 d D . . . .
C1 C 0.0608(4) 0.4612(4) 0.3383(3) 0.0407(9) Uani 1 1 d . . . . .
C4A C 0.2556(5) 0.2348(4) 0.3805(3) 0.0455(10) Uani 1 1 d . . . . .
C2 C 0.1281(4) 0.2800(4) 0.2035(3) 0.0444(9) Uani 1 1 d . . . . .
C4 C -0.0488(4) 0.1007(4) 0.2892(3) 0.0390(9) Uani 1 1 d . . . . .
C10 C 0.1986(5) 0.4728(4) 0.0615(4) 0.0553(11) Uani 1 1 d . . . . .
H10 H 0.194895 0.379636 0.023254 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2517(5) 0.5769(4) 0.0034(3) 0.0479(10) Uani 1 1 d . . . . .
C3 C 0.0913(4) 0.2398(4) 0.3166(3) 0.0421(9) Uani 1 1 d . . . . .
C5 C -0.1306(5) 0.0070(4) 0.1712(4) 0.0542(11) Uani 1 1 d . . . . .
H5 H -0.097564 0.026444 0.103143 0.065 Uiso 1 1 calc R U . . .
C9 C -0.0980(4) 0.0667(4) 0.3879(3) 0.0486(10) Uani 1 1 d . . . . .
H9 H -0.042390 0.127370 0.467571 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2517(5) 0.7155(4) 0.0534(4) 0.0549(11) Uani 1 1 d . . . . .
C8 C -0.2282(5) -0.0557(4) 0.3706(4) 0.0570(11) Uani 1 1 d . . . . .
H8 H -0.260654 -0.076476 0.438360 0.068 Uiso 1 1 calc R U . . .
C7 C -0.3093(5) -0.1462(5) 0.2540(4) 0.0593(12) Uani 1 1 d . . . . .
H7 H -0.397241 -0.228671 0.242288 0.071 Uiso 1 1 calc R U . . .
C9A C 0.3516(5) 0.3384(4) 0.4904(4) 0.0581(11) Uani 1 1 d . . . . .
H9A H 0.316994 0.414287 0.528949 0.070 Uiso 1 1 calc R U . . .
C5A C 0.3100(5) 0.1215(5) 0.3256(4) 0.0599(12) Uani 1 1 d . . . . .
H5A H 0.245560 0.049672 0.252618 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3049(6) 0.5393(5) -0.1074(4) 0.0749(14) Uani 1 1 d . . . . .
H12 H 0.304910 0.446779 -0.142878 0.090 Uiso 1 1 calc R U . . .
C13 C 0.3570(6) 0.6349(6) -0.1653(4) 0.0758(14) Uani 1 1 d . . . . .
H13 H 0.392906 0.607637 -0.238648 0.091 Uiso 1 1 calc R U . . .
C6 C -0.2616(5) -0.1159(5) 0.1546(4) 0.0640(12) Uani 1 1 d . . . . .
H6 H -0.317255 -0.177863 0.075247 0.077 Uiso 1 1 calc R U . . .
C8A C 0.4983(6) 0.3291(5) 0.5428(5) 0.0733(14) Uani 1 1 d . . . . .
H8A H 0.562069 0.398830 0.617131 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3040(6) 0.8106(5) -0.0068(4) 0.0740(13) Uani 1 1 d . . . . .
H15 H 0.303729 0.903382 0.026664 0.089 Uiso 1 1 calc R U . . .
C14 C 0.3558(6) 0.7693(6) -0.1149(4) 0.0738(14) Uani 1 1 d . . . . .
H14 H 0.390674 0.834274 -0.154163 0.089 Uiso 1 1 calc R U . . .
C6A C 0.4573(6) 0.1151(6) 0.3785(5) 0.0747(14) Uani 1 1 d . . . . .
H6A H 0.493284 0.039976 0.340223 0.090 Uiso 1 1 calc R U . . .
C7A C 0.5521(6) 0.2181(6) 0.4868(6) 0.0788(15) Uani 1 1 d . . . . .
H7A H 0.652164 0.213186 0.522403 0.095 Uiso 1 1 calc R U . . .
H1 H 0.022(4) 0.373(4) 0.464(3) 0.051(11) Uiso 1 1 d . . . . .
H16 H 0.167(8) 0.673(3) 0.180(5) 0.15(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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
C10 N3 N2 121.1(3) . . ?
N3 N2 C1 116.8(3) . . ?
C2 N2 N3 130.7(3) . . ?
C2 N2 C1 111.8(3) . . ?
C1 N1 C3 114.3(3) . . ?
C1 N1 H1 121(2) . . ?
C3 N1 H1 124(2) . . ?
C16 O16 H16 100(4) . . ?
O1 C1 N2 123.7(3) . . ?
O1 C1 N1 129.8(3) . . ?
N1 C1 N2 106.5(3) . . ?
C9A C4A C3 122.5(4) . . ?
C9A C4A C5A 118.6(4) . . ?
C5A C4A C3 118.9(3) . . ?
N2 C2 C3 106.2(3) . . ?
O2 C2 N2 126.1(3) . . ?
O2 C2 C3 127.7(4) . . ?
C5 C4 C3 124.0(3) . . ?
C9 C4 C3 117.6(3) . . ?
C9 C4 C5 118.4(3) . . ?
N3 C10 H10 120.0 . . ?
N3 C10 C11 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C16 C11 C10 122.4(4) . . ?
C16 C11 C12 117.7(4) . . ?
C12 C11 C10 119.9(4) . . ?
N1 C3 C4A 112.4(3) . . ?
N1 C3 C2 101.1(3) . . ?
N1 C3 C4 111.1(3) . . ?
C4A C3 C2 106.4(3) . . ?
C4 C3 C4A 110.3(3) . . ?
C4 C3 C2 115.3(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C9 H9 119.4 . . ?
C4 C9 C8 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
O16 C16 C11 122.7(4) . . ?
O16 C16 C15 117.5(4) . . ?
C15 C16 C11 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8 120.1 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 119.9 . . ?
C4A C9A H9A 120.0 . . ?
C8A C9A C4A 120.0(4) . . ?
C8A C9A H9A 120.0 . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A C4A 120.5(4) . . ?
C6A C5A H5A 119.8 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C9A C8A H8A 119.6 . . ?
C9A C8A C7A 120.8(4) . . ?
C7A C8A H8A 119.6 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C5A C6A H6A 119.7 . . ?
C7A C6A C5A 120.6(5) . . ?
C7A C6A H6A 119.7 . . ?
C8A C7A H7A 120.3 . . ?
C6A C7A C8A 119.4(5) . . ?
C6A C7A H7A 120.3 . . ?
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
O1 C1 1.209(4) . ?
N3 N2 1.387(4) . ?
N3 C10 1.273(5) . ?
N2 C1 1.423(4) . ?
N2 C2 1.380(5) . ?
N1 C1 1.330(5) . ?
N1 C3 1.459(4) . ?
N1 H1 0.92(4) . ?
O2 C2 1.214(4) . ?
O16 C16 1.359(5) . ?
O16 H16 1.010(3) . ?
C4A C3 1.537(5) . ?
C4A C9A 1.382(5) . ?
C4A C5A 1.396(5) . ?
C2 C3 1.538(5) . ?
C4 C3 1.515(5) . ?
C4 C5 1.386(5) . ?
C4 C9 1.376(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.444(5) . ?
C11 C16 1.389(6) . ?
C11 C12 1.394(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.379(5) . ?
C16 C15 1.386(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.365(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.364(6) . ?
C9A H9A 0.9300 . ?
C9A C8A 1.375(6) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.367(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.352(6) . ?
C6 H6 0.9300 . ?
C8A H8A 0.9300 . ?
C8A C7A 1.376(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.366(6) . ?
C14 H14 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.365(6) . ?
C7A H7A 0.9300 . ?
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
_geom_hbond_publ_flag
C10 H10 O2 0.93 2.28 2.917(5) 125.5 . yes
N1 H1 O1 0.92(4) 1.94(4) 2.847(4) 170(3) 2_566 yes
O16 H16 N3 1.010(3) 1.65(3) 2.603(4) 155(6) . yes
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
N3 N2 C1 O1 8.2(5) . . . . ?
N3 N2 C1 N1 -171.2(3) . . . . ?
N3 N2 C2 O2 -9.4(6) . . . . ?
N3 N2 C2 C3 167.8(3) . . . . ?
N3 C10 C11 C16 -3.3(6) . . . . ?
N3 C10 C11 C12 177.0(4) . . . . ?
N2 N3 C10 C11 -177.5(3) . . . . ?
N2 C2 C3 N1 3.2(3) . . . . ?
N2 C2 C3 C4A -114.3(3) . . . . ?
N2 C2 C3 C4 123.1(3) . . . . ?
O2 C2 C3 N1 -179.6(4) . . . . ?
O2 C2 C3 C4A 62.8(5) . . . . ?
O2 C2 C3 C4 -59.7(5) . . . . ?
O16 C16 C15 C14 -179.4(4) . . . . ?
C1 N2 C2 O2 -179.8(3) . . . . ?
C1 N2 C2 C3 -2.6(4) . . . . ?
C1 N1 C3 C4A 110.0(3) . . . . ?
C1 N1 C3 C2 -3.1(4) . . . . ?
C1 N1 C3 C4 -125.9(3) . . . . ?
C4A C9A C8A C7A 0.4(7) . . . . ?
C4A C5A C6A C7A 1.2(7) . . . . ?
C2 N2 C1 O1 -179.9(3) . . . . ?
C2 N2 C1 N1 0.7(4) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C4 C9 C8 C7 0.7(6) . . . . ?
C10 N3 N2 C1 -177.6(3) . . . . ?
C10 N3 N2 C2 12.4(6) . . . . ?
C10 C11 C16 O16 -0.8(6) . . . . ?
C10 C11 C16 C15 -179.9(4) . . . . ?
C10 C11 C12 C13 -179.7(4) . . . . ?
C11 C16 C15 C14 -0.1(7) . . . . ?
C11 C12 C13 C14 -0.6(8) . . . . ?
C3 N1 C1 O1 -177.7(3) . . . . ?
C3 N1 C1 N2 1.7(4) . . . . ?
C3 C4A C9A C8A -179.4(4) . . . . ?
C3 C4A C5A C6A 178.6(4) . . . . ?
C3 C4 C5 C6 -177.7(4) . . . . ?
C3 C4 C9 C8 177.8(3) . . . . ?
C5 C4 C3 N1 120.0(4) . . . . ?
C5 C4 C3 C4A -114.7(4) . . . . ?
C5 C4 C3 C2 5.8(5) . . . . ?
C5 C4 C9 C8 -1.6(6) . . . . ?
C9 C4 C3 N1 -59.4(4) . . . . ?
C9 C4 C3 C4A 65.9(4) . . . . ?
C9 C4 C3 C2 -173.6(3) . . . . ?
C9 C4 C5 C6 1.7(6) . . . . ?
C9 C8 C7 C6 0.1(6) . . . . ?
C16 C11 C12 C13 0.6(7) . . . . ?
C16 C15 C14 C13 0.1(8) . . . . ?
C8 C7 C6 C5 0.0(7) . . . . ?
C9A C4A C3 N1 -2.7(5) . . . . ?
C9A C4A C3 C2 107.1(4) . . . . ?
C9A C4A C3 C4 -127.2(4) . . . . ?
C9A C4A C5A C6A -1.5(6) . . . . ?
C9A C8A C7A C6A -0.7(7) . . . . ?
C5A C4A C3 N1 177.2(3) . . . . ?
C5A C4A C3 C2 -73.0(4) . . . . ?
C5A C4A C3 C4 52.7(4) . . . . ?
C5A C4A C9A C8A 0.7(6) . . . . ?
C5A C6A C7A C8A -0.1(7) . . . . ?
C12 C11 C16 O16 179.0(4) . . . . ?
C12 C11 C16 C15 -0.2(6) . . . . ?
C12 C13 C14 C15 0.3(8) . . . . ?
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 0.7129(16) 3372 3921 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2871(16) 3407 3921 nmt -1.0029 -0.0016 0.0024 0.3101 0.2207 -0.7779 -0.3100
-1.2172 -0.2251
