#------------------------------------------------------------------------------
#$Date: 2021-04-09 06:53:09 +0300 (Fri, 09 Apr 2021) $
#$Revision: 263997 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/26/7242619.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_7242619
loop_
_publ_author_name
'Yakali, Gul'
_publ_section_title
;
 Examination of Aggregation Induced Enhanced Emission in a Propeller
 Shaped Chiral- Nonconjugated Blue Emitter from Restricted Intramolecular
 Rotation and J Type π⋯π Stacking Interactions
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D0CP06690G
_journal_year                    2021
_chemical_formula_moiety         'C22 H20 O2 S'
_chemical_formula_sum            'C22 H20 O2 S'
_chemical_formula_weight         348.44
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-28
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2020-12-27 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.791(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7765(12)
_cell_length_b                   5.7331(4)
_cell_length_c                   17.6642(10)
_cell_measurement_reflns_used    2585
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.9490
_cell_measurement_theta_min      4.2080
_cell_volume                     1810.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (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    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  88.00   1.00    4.03    --   17.44  37.00  30.00   95
  2  ω    -18.00  13.00   1.00    4.03    --  -19.47 -99.00 -30.00   31
  3  ω    -96.00 -32.00   1.00    4.03    --  -19.47 178.00  90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0320968000
_diffrn_orient_matrix_UB_12      -0.0656033000
_diffrn_orient_matrix_UB_13      0.0206184000
_diffrn_orient_matrix_UB_21      0.0214582000
_diffrn_orient_matrix_UB_22      0.1039707000
_diffrn_orient_matrix_UB_23      0.0082146000
_diffrn_orient_matrix_UB_31      -0.0091696000
_diffrn_orient_matrix_UB_32      0.0138170000
_diffrn_orient_matrix_UB_33      0.0358339000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6146
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.419
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0416
_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)+(0.0318P)²+0.6664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2863
_reflns_number_total             3674
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp06690g2.cif
_cod_data_source_block           smart_gt1
_cod_database_code               7242619
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C22 H20 O2 S'
_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 98.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 1.169
_oxdiff_exptl_absorpt_empirical_full_min 0.865
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
S1 S 0.16657(3) 0.34415(9) 0.31712(2) 0.03046(14) Uani 1 1 d . . . . .
O1 O 0.04345(7) 0.7446(3) 0.59679(7) 0.0389(4) Uani 1 1 d . . . . .
O2 O 0.33103(7) 0.8285(2) 0.49196(8) 0.0377(3) Uani 1 1 d . . . . .
C1 C 0.03539(12) 0.5794(4) 0.65424(12) 0.0466(6) Uani 1 1 d . . . . .
H1A H 0.012157 0.440304 0.627618 0.070 Uiso 1 1 calc R U . . .
H1B H 0.004817 0.645107 0.683567 0.070 Uiso 1 1 calc R U . . .
H1C H 0.083769 0.541721 0.690111 0.070 Uiso 1 1 calc R U . . .
C2 C 0.08554(9) 0.6783(3) 0.54915(10) 0.0267(4) Uani 1 1 d . . . . .
C3 C 0.12198(10) 0.4682(3) 0.55361(10) 0.0281(4) Uani 1 1 d . . . . .
H3 H 0.117991 0.355463 0.589957 0.034 Uiso 1 1 calc R U . . .
C4 C 0.16485(10) 0.4259(3) 0.50324(9) 0.0265(4) Uani 1 1 d . . . . .
H4 H 0.188919 0.282946 0.505980 0.032 Uiso 1 1 calc R U . . .
C5 C 0.17261(9) 0.5913(3) 0.44908(9) 0.0229(4) Uani 1 1 d . . . . .
C6 C 0.13406(10) 0.7996(3) 0.44460(10) 0.0283(4) Uani 1 1 d . . . . .
H6 H 0.137311 0.911463 0.407682 0.034 Uiso 1 1 calc R U . . .
C7 C 0.09100(10) 0.8445(3) 0.49370(10) 0.0311(4) Uani 1 1 d . . . . .
H7 H 0.065642 0.985458 0.489788 0.037 Uiso 1 1 calc R U . . .
C8 C 0.21973(9) 0.5467(3) 0.39481(10) 0.0258(4) Uani 1 1 d . . . . .
H8 H 0.225514 0.694365 0.369345 0.031 Uiso 1 1 calc R U . . .
C9 C 0.29736(9) 0.4500(3) 0.43667(10) 0.0268(4) Uani 1 1 d . . . . .
H9A H 0.292464 0.309986 0.465493 0.032 Uiso 1 1 calc R U . . .
H9B H 0.321146 0.406870 0.397072 0.032 Uiso 1 1 calc R U . . .
C10 C 0.34680(10) 0.6222(3) 0.49402(10) 0.0263(4) Uani 1 1 d . . . . .
C11 C 0.41653(9) 0.5340(3) 0.55335(10) 0.0256(4) Uani 1 1 d . . . . .
C12 C 0.45162(10) 0.6725(4) 0.61866(11) 0.0338(5) Uani 1 1 d . . . . .
H12 H 0.430515 0.814885 0.625230 0.041 Uiso 1 1 calc R U . . .
C13 C 0.51714(11) 0.6019(4) 0.67372(12) 0.0429(5) Uani 1 1 d . . . . .
H13 H 0.539431 0.695466 0.717587 0.051 Uiso 1 1 calc R U . . .
C14 C 0.54987(11) 0.3940(4) 0.66431(12) 0.0422(5) Uani 1 1 d . . . . .
H14 H 0.594799 0.348613 0.700963 0.051 Uiso 1 1 calc R U . . .
C15 C 0.51574(11) 0.2532(4) 0.60026(12) 0.0372(5) Uani 1 1 d . . . . .
H15 H 0.537676 0.112030 0.593923 0.045 Uiso 1 1 calc R U . . .
C16 C 0.44895(10) 0.3204(3) 0.54521(11) 0.0312(4) Uani 1 1 d . . . . .
H16 H 0.425719 0.222925 0.502778 0.037 Uiso 1 1 calc R U . . .
C17 C 0.22320(9) 0.3441(3) 0.25263(9) 0.0249(4) Uani 1 1 d . . . . .
C18 C 0.27022(10) 0.1579(3) 0.25230(11) 0.0319(4) Uani 1 1 d . . . . .
H18 H 0.273147 0.032916 0.286687 0.038 Uiso 1 1 calc R U . . .
C19 C 0.31294(11) 0.1584(4) 0.20047(12) 0.0361(5) Uani 1 1 d . . . . .
H19 H 0.344063 0.032733 0.199760 0.043 Uiso 1 1 calc R U . . .
C20 C 0.30928(10) 0.3449(4) 0.15007(11) 0.0339(5) Uani 1 1 d . . . . .
H20 H 0.338387 0.345435 0.115889 0.041 Uiso 1 1 calc R U . . .
C21 C 0.26256(10) 0.5306(4) 0.15022(10) 0.0322(4) Uani 1 1 d . . . . .
H21 H 0.260110 0.656035 0.116148 0.039 Uiso 1 1 calc R U . . .
C22 C 0.21932(10) 0.5297(3) 0.20123(9) 0.0282(4) Uani 1 1 d . . . . .
H22 H 0.187521 0.654225 0.200997 0.034 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 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
16 6 4 0.1382
-16 -6 -4 0.1382
-13 1 24 0.2147
13 -1 -24 0.2147
20 -5 -9 0.1633
-19 6 4 0.1023
-4 -2 24 0.2201
25 0 1 0.1405
6 -8 -3 0.1234
-6 8 5 0.0825
24 2 2 0.1191
-2 2 24 0.1854
-25 -1 -1 0.1611
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 S1 C8 100.55(8) . . ?
C2 O1 C1 117.23(16) . . ?
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 . . ?
O1 C2 C3 125.22(16) . . ?
O1 C2 C7 114.96(16) . . ?
C3 C2 C7 119.81(16) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.38(16) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.70(17) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C8 121.82(16) . . ?
C6 C5 C4 117.75(15) . . ?
C6 C5 C8 120.41(15) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.42(17) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.89(17) . . ?
C6 C7 H7 120.1 . . ?
S1 C8 H8 108.3 . . ?
C5 C8 S1 106.87(11) . . ?
C5 C8 H8 108.3 . . ?
C5 C8 C9 114.36(14) . . ?
C9 C8 S1 110.65(12) . . ?
C9 C8 H8 108.3 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 C8 112.83(15) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
O2 C10 C9 121.35(17) . . ?
O2 C10 C11 120.22(17) . . ?
C11 C10 C9 118.43(16) . . ?
C12 C11 C10 118.74(17) . . ?
C12 C11 C16 118.44(17) . . ?
C16 C11 C10 122.81(16) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.91(19) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.65(19) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.13(18) . . ?
C15 C16 H16 119.9 . . ?
C18 C17 S1 120.56(14) . . ?
C22 C17 S1 119.81(14) . . ?
C22 C17 C18 119.63(16) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.86(17) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.12(18) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.20(16) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.85(18) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.34(17) . . ?
C21 C22 H22 119.8 . . ?
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
S1 C8 1.8417(18) . ?
S1 C17 1.7801(17) . ?
O1 C1 1.430(2) . ?
O1 C2 1.372(2) . ?
O2 C10 1.217(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.376(3) . ?
C2 C7 1.392(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(2) . ?
C5 C6 1.386(2) . ?
C5 C8 1.512(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9800 . ?
C8 C9 1.523(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.512(2) . ?
C10 C11 1.493(2) . ?
C11 C12 1.390(2) . ?
C11 C16 1.394(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(3) . ?
C17 C22 1.386(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(2) . ?
C22 H22 0.9300 . ?
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
S1 C8 C9 C10 172.92(11) . . . . ?
S1 C17 C18 C19 178.71(14) . . . . ?
S1 C17 C22 C21 -179.36(13) . . . . ?
O1 C2 C3 C4 -177.97(16) . . . . ?
O1 C2 C7 C6 177.75(16) . . . . ?
O2 C10 C11 C12 17.4(2) . . . . ?
O2 C10 C11 C16 -161.20(17) . . . . ?
C1 O1 C2 C3 -1.7(3) . . . . ?
C1 O1 C2 C7 179.36(16) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C2 C7 C6 -1.3(3) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C3 C4 C5 C8 179.42(16) . . . . ?
C4 C5 C6 C7 1.8(3) . . . . ?
C4 C5 C8 S1 74.48(18) . . . . ?
C4 C5 C8 C9 -48.3(2) . . . . ?
C5 C6 C7 C2 -0.1(3) . . . . ?
C5 C8 C9 C10 -66.36(19) . . . . ?
C6 C5 C8 S1 -103.97(17) . . . . ?
C6 C5 C8 C9 133.23(17) . . . . ?
C7 C2 C3 C4 1.0(3) . . . . ?
C8 S1 C17 C18 103.30(15) . . . . ?
C8 S1 C17 C22 -77.89(15) . . . . ?
C8 C5 C6 C7 -179.73(16) . . . . ?
C8 C9 C10 O2 -15.6(2) . . . . ?
C8 C9 C10 C11 165.04(14) . . . . ?
C9 C10 C11 C12 -163.25(15) . . . . ?
C9 C10 C11 C16 18.2(2) . . . . ?
C10 C11 C12 C13 -178.10(17) . . . . ?
C10 C11 C16 C15 176.81(16) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C12 C11 C16 C15 -1.8(2) . . . . ?
C12 C13 C14 C15 -1.6(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C11 1.4(3) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
C17 S1 C8 C5 172.37(12) . . . . ?
C17 S1 C8 C9 -62.55(13) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C17 C22 C21 -0.5(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C17 0.6(3) . . . . ?
C22 C17 C18 C19 -0.1(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
16.2219 5.6605 4.0353 0.2325 0.9698 0.0741
-16.2219 -5.6605 -4.0353 -0.2325 -0.9698 -0.0741
-13.3237 1.0012 24.1072 0.0037 0.0162 0.9999
13.3237 -1.0012 -24.1072 -0.0037 -0.0162 -0.9999
19.8992 -5.1797 -9.3608 0.7855 -0.1884 -0.5895
-18.7488 5.6678 3.5367 -0.9007 0.2160 0.3770
-3.6012 -2.3173 23.5264 0.5215 -0.1249 0.8440
25.0061 0.1255 0.5692 0.8061 0.5543 -0.2072
5.5290 -7.8793 -3.4604 0.6230 -0.7290 -0.2836
-6.3844 7.7647 5.1172 -0.6088 0.7123 0.3492
23.8798 1.8493 1.8084 0.6824 0.7195 -0.1286
-2.3263 1.6900 23.7765 0.3047 0.3211 0.8967
-24.6207 -0.9848 -1.1313 -0.7490 -0.6400 0.1716
