#------------------------------------------------------------------------------
#$Date: 2020-05-17 02:19:53 +0300 (Sun, 17 May 2020) $
#$Revision: 252109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/83/4038365.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_4038365
loop_
_publ_author_name
'Schoemaker, Robin'
'Schwedtmann, Kai'
'Hennersdorf, Felix'
'Bauzá, Antonio'
'Frontera, Antonio'
'Weigand, Jan J.'
_publ_section_title
;
 Toward N,P-Doped π-Extended PAHs: A One-Pot Synthesis to Diannulated
 1,4,2-Diazaphospholium Triflate Salts.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00577
_journal_year                    2020
_chemical_formula_moiety         'C10 H8 Cl2 N2 P, C F3 O3 S'
_chemical_formula_sum            'C11 H8 Cl2 F3 N2 O3 P S'
_chemical_formula_weight         407.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.479(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7884(5)
_cell_length_b                   5.86021(18)
_cell_length_c                   21.1423(9)
_cell_measurement_reflns_used    8921
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      76.2980
_cell_measurement_theta_min      3.6140
_cell_volume                     1511.30(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -108.00 -12.00   0.50    6.00    --  -38.50 -57.00-120.00  192
  2  ω   -109.00 -16.00   0.50    6.00    --  -38.50 -38.00 120.00  186
  3  ω    -59.00  31.00   0.50    6.00    --  -38.50  57.00  30.00  180
  4  ω      6.00  75.00   0.50    6.00    --   42.75 -99.00  90.00  138
  5  ω     71.00  97.00   0.50    6.00    --   42.75-125.00-180.00   52
  6  ω    122.00 148.00   0.50   24.00    --  111.00 125.00 -60.00   52
  7  ω     93.00 120.00   0.50   24.00    --  111.00-125.00 120.00   54
  8  ω     60.00 115.00   0.50   24.00    --  111.00-125.00 -60.00  110
  9  ω    136.00 162.00   0.50   24.00    --  111.00  45.00   0.00   52
 10  ω     91.00 117.00   0.50   24.00    --  111.00  45.00   0.00   52
 11  ω     44.00 121.00   0.50   24.00    --  111.00-125.00   0.00  154
 12  ω     37.00 136.00   0.50   24.00    --  111.00 -77.00  90.00  198
 13  ω     83.00 139.00   0.50   24.00    --  111.00 -61.00 -90.00  112
 14  ω     98.00 174.00   0.50   24.00    --  111.00  45.00 120.00  152
 15  ω     44.00  92.00   0.50   24.00    --  111.00 -94.00 -30.00   96
 16  ω     51.00  81.00   0.50   24.00    --  111.00-125.00-150.00   60
 17  ω    107.00 178.00   0.50   24.00    --  111.00  45.00  30.00  142
 18  ω     37.00 109.00   0.50   24.00    --  111.00 -94.00  60.00  144
 19  ω     96.00 121.00   0.50   24.00    --  111.00-125.00-150.00   50
 20  ω     42.00  95.00   0.50   24.00    --  111.00-125.00 -30.00  106
 21  ω     88.00 117.00   0.50   24.00    --  111.00-125.00  60.00   58
 22  ω     45.00  83.00   0.50   24.00    --  111.00-125.00 120.00   76
 23  ω     53.00 108.00   0.50   24.00    --  111.00-125.00 -90.00  110
 24  ω     90.00 177.00   0.50   24.00    --  111.00  30.00  90.00  174
 25  ω     48.00  82.00   0.50   24.00    --  111.00 -94.00-150.00   68
 26  ω    116.00 144.00   0.50   24.00    --  111.00 125.00  30.00   56
 27  ω     36.00  67.00   0.50   24.00    --  111.00 -30.00 150.00   62
 28  ω    109.00 155.00   0.50   24.00    --  111.00 125.00-120.00   92
 29  ω     83.00 163.00   0.50   24.00    --  111.00  61.00 150.00  160
;
_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      -0.1049097000
_diffrn_orient_matrix_UB_12      0.0375404000
_diffrn_orient_matrix_UB_13      0.0201598000
_diffrn_orient_matrix_UB_21      -0.0365471000
_diffrn_orient_matrix_UB_22      0.1880170000
_diffrn_orient_matrix_UB_23      -0.0529674000
_diffrn_orient_matrix_UB_31      -0.0602569000
_diffrn_orient_matrix_UB_32      -0.1797097000
_diffrn_orient_matrix_UB_33      -0.0512206000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14505
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.528
_diffrn_reflns_theta_min         3.624
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.637
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0354
_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)+(0.0740P)²+0.6630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3283
_reflns_number_total             3323
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00577_si_002.cif
_cod_data_source_block           jjw0548
_cod_original_cell_volume        1511.30(11)
_cod_database_code               4038365
_chemical_oxdiff_formula         C11H8Cl2F3N2O3PS
_chemical_oxdiff_usercomment     Dichlorphosphol
_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 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     76.55
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4042(13) 0.5958(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10)
;
_shelx_shelxl_version_number     2014/7
_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 1.852
_oxdiff_exptl_absorpt_empirical_full_min 0.692
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cl1 Cl 0.52181(6) 0.63509(13) 0.28060(3) 0.02604(17) Uani 1 1 d . . . . .
Cl2 Cl 0.66667(5) 0.27889(11) 0.24028(3) 0.02037(15) Uani 1 1 d . . . . .
P1 P 0.67205(6) 0.44086(12) 0.32830(3) 0.01874(16) Uani 1 1 d . . . . .
N1 N 0.66969(19) 0.0453(4) 0.40110(11) 0.0178(4) Uani 1 1 d . . . . .
N2 N 0.8054(2) 0.2205(4) 0.37009(11) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.6051(2) 0.2183(5) 0.36645(13) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.4964(3) 0.2236(6) 0.36584(15) 0.0252(6) Uani 1 1 d . . . . .
H2 H 0.4505 0.3392 0.3431 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4553(3) 0.0565(6) 0.39908(16) 0.0262(6) Uani 1 1 d . . . . .
H3 H 0.3822 0.0603 0.3982 0.031 Uiso 1 1 calc R . . . .
C4 C 0.5236(3) -0.1145(5) 0.43324(15) 0.0249(6) Uani 1 1 d . . . . .
H4 H 0.4970 -0.2276 0.4552 0.030 Uiso 1 1 calc R . . . .
C5 C 0.6313(3) -0.1146(5) 0.43425(14) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.6785 -0.2264 0.4581 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7826(2) 0.0437(5) 0.40209(13) 0.0173(5) Uani 1 1 d . . . . .
C7 C 0.8585(2) -0.1222(5) 0.43197(13) 0.0203(5) Uani 1 1 d . . . . .
H7 H 0.8400 -0.2459 0.4540 0.024 Uiso 1 1 calc R . . . .
C8 C 0.9634(2) -0.0940(5) 0.42722(13) 0.0204(5) Uani 1 1 d . . . . .
H8 H 1.0170 -0.2024 0.4458 0.025 Uiso 1 1 calc R . . . .
C9 C 0.9896(2) 0.0944(5) 0.39503(14) 0.0220(6) Uani 1 1 d . . . . .
H9 H 1.0603 0.1148 0.3925 0.026 Uiso 1 1 calc R . . . .
C10 C 0.9077(3) 0.2515(5) 0.36678(14) 0.0214(6) Uani 1 1 d . . . . .
H10 H 0.9237 0.3794 0.3454 0.026 Uiso 1 1 calc R . . . .
S1 S 0.24781(6) 0.63199(12) 0.44737(3) 0.02132(17) Uani 1 1 d . . . . .
F1 F 0.2092(2) 0.3288(3) 0.35189(11) 0.0374(5) Uani 1 1 d . . . . .
F2 F 0.26985(19) 0.6497(4) 0.32829(10) 0.0392(5) Uani 1 1 d . . . . .
F3 F 0.10256(18) 0.6199(4) 0.32992(10) 0.0381(5) Uani 1 1 d . . . . .
O1 O 0.3567(2) 0.5384(4) 0.47200(12) 0.0325(5) Uani 1 1 d . . . . .
O2 O 0.24164(19) 0.8772(4) 0.44574(11) 0.0262(5) Uani 1 1 d . . . . .
O3 O 0.1682(2) 0.5219(4) 0.47346(12) 0.0298(5) Uani 1 1 d . . . . .
C11 C 0.2055(3) 0.5540(5) 0.35980(16) 0.0249(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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
0 0 -1 0.0050
0 0 1 0.0050
-1 -1 1 0.0828
1 1 -1 0.0828
1 0 -1 0.0471
-1 0 1 0.0779
2 -4 1 0.0774
-2 4 -1 0.0844
-7 -2 2 0.0711
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
Cl2 P1 Cl1 92.09(4) . . ?
Cl2 P1 N2 84.28(7) . . ?
N2 P1 Cl1 173.41(8) . . ?
C1 P1 Cl1 96.24(10) . . ?
C1 P1 Cl2 99.90(9) . . ?
C1 P1 N2 79.03(11) . . ?
C1 N1 C6 116.9(2) . . ?
C5 N1 C1 122.5(3) . . ?
C5 N1 C6 120.6(3) . . ?
C6 N2 P1 114.85(19) . . ?
C6 N2 C10 120.2(3) . . ?
C10 N2 P1 124.9(2) . . ?
N1 C1 P1 117.8(2) . . ?
N1 C1 C2 117.5(3) . . ?
C2 C1 P1 124.6(2) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 120.8(3) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
N2 C6 N1 111.4(2) . . ?
N2 C6 C7 123.6(3) . . ?
C7 C6 N1 125.1(3) . . ?
C6 C7 H7 121.8 . . ?
C6 C7 C8 116.4(3) . . ?
C8 C7 H7 121.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 120.6(3) . . ?
N2 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
O1 S1 O3 114.03(14) . . ?
O1 S1 C11 103.35(15) . . ?
O2 S1 O1 115.39(15) . . ?
O2 S1 O3 114.47(15) . . ?
O2 S1 C11 103.22(14) . . ?
O3 S1 C11 104.31(15) . . ?
F1 C11 S1 111.4(2) . . ?
F1 C11 F3 107.1(3) . . ?
F2 C11 S1 111.3(2) . . ?
F2 C11 F1 107.7(3) . . ?
F2 C11 F3 108.2(3) . . ?
F3 C11 S1 110.9(2) . . ?
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
Cl1 P1 2.2000(10) . ?
Cl2 P1 2.0717(9) . ?
P1 N2 2.110(3) . ?
P1 C1 1.870(3) . ?
N1 C1 1.372(4) . ?
N1 C5 1.348(4) . ?
N1 C6 1.438(3) . ?
N2 C6 1.317(4) . ?
N2 C10 1.342(4) . ?
C1 C2 1.388(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(4) . ?
C10 H10 0.9300 . ?
S1 O1 1.441(2) . ?
S1 O2 1.439(2) . ?
S1 O3 1.448(2) . ?
S1 C11 1.824(3) . ?
F1 C11 1.333(4) . ?
F2 C11 1.328(4) . ?
F3 C11 1.335(4) . ?
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
Cl1 P1 C1 N1 177.5(2) . . . . ?
Cl1 P1 C1 C2 -6.8(3) . . . . ?
Cl2 P1 C1 N1 84.3(2) . . . . ?
Cl2 P1 C1 C2 -100.0(3) . . . . ?
P1 N2 C6 N1 -0.5(3) . . . . ?
P1 N2 C6 C7 178.9(2) . . . . ?
P1 N2 C10 C9 -179.0(2) . . . . ?
P1 C1 C2 C3 -176.2(2) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
N1 C6 C7 C8 179.7(3) . . . . ?
N2 P1 C1 N1 2.2(2) . . . . ?
N2 P1 C1 C2 177.8(3) . . . . ?
N2 C6 C7 C8 0.4(4) . . . . ?
C1 N1 C5 C4 1.8(4) . . . . ?
C1 N1 C6 N2 2.2(3) . . . . ?
C1 N1 C6 C7 -177.1(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 N1 -1.8(5) . . . . ?
C5 N1 C1 P1 175.4(2) . . . . ?
C5 N1 C1 C2 -0.6(4) . . . . ?
C5 N1 C6 N2 -176.3(2) . . . . ?
C5 N1 C6 C7 4.3(4) . . . . ?
C6 N1 C1 P1 -3.2(3) . . . . ?
C6 N1 C1 C2 -179.2(3) . . . . ?
C6 N1 C5 C4 -179.7(3) . . . . ?
C6 N2 C10 C9 2.1(4) . . . . ?
C6 C7 C8 C9 1.2(4) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C8 C9 C10 N2 -0.6(4) . . . . ?
C10 N2 C6 N1 178.6(2) . . . . ?
C10 N2 C6 C7 -2.1(4) . . . . ?
O1 S1 C11 F1 57.8(3) . . . . ?
O1 S1 C11 F2 -62.5(3) . . . . ?
O1 S1 C11 F3 177.0(2) . . . . ?
O2 S1 C11 F1 178.4(2) . . . . ?
O2 S1 C11 F2 58.1(3) . . . . ?
O2 S1 C11 F3 -62.4(3) . . . . ?
O3 S1 C11 F1 -61.7(3) . . . . ?
O3 S1 C11 F2 178.0(2) . . . . ?
O3 S1 C11 F3 57.5(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4042(13)
2 0.5958(13)
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
0.0003 -0.0000 -0.9997 -0.0202 0.0529 0.0512
-0.0003 0.0000 0.9997 0.0202 -0.0529 -0.0512
-0.9952 -1.0007 0.9956 0.0869 -0.2045 0.1888
0.9952 1.0007 -0.9956 -0.0869 0.2045 -0.1888
0.9999 0.0000 -0.9998 -0.1251 0.0164 -0.0090
-0.9999 -0.0000 0.9998 0.1251 -0.0164 0.0090
2.0176 -4.0025 0.9824 -0.3421 -0.8783 0.5474
-2.0176 4.0025 -0.9824 0.3421 0.8783 -0.5474
-6.9883 -2.0015 1.9922 0.6982 -0.2264 0.6787
