#------------------------------------------------------------------------------
#$Date: 2020-06-26 04:24:15 +0300 (Fri, 26 Jun 2020) $
#$Revision: 253462 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558422.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_1558422
loop_
_publ_author_name
'Gini, Andrea'
'Paraja, Miguel'
'Galmés, Bartomeu'
'Besnard, Celine'
'Poblador-Bahamonde, Amalia I.'
'Sakai, Naomi'
'Frontera, Antonio'
'Matile, Stefan'
_publ_section_title
;
 Pnictogen-bonding catalysis: brevetoxin-type polyether cyclizations
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02551H
_journal_year                    2020
_chemical_formula_moiety         'C18 F15 Sb'
_chemical_formula_sum            'C18 F15 Sb'
_chemical_formula_weight         622.93
_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_primary     dual
_audit_creation_date             2019-11-11
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.93250(10)
_cell_length_b                   20.3604(2)
_cell_length_c                   14.9916(2)
_cell_measurement_reflns_used    21986
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      32.3520
_cell_measurement_theta_min      2.0840
_cell_volume                     1808.52(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (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      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  59.00   0.50    2.50    --  -25.01  57.00  90.00  240
  2  ω   -121.00 -57.00   0.50    2.50    --  -25.01-178.00  60.00  128
  3  ω     11.00 109.00   0.50    2.50    --   25.01  57.00-150.00  196
  4  ω    -42.00  45.00   0.50    2.50    --   25.01 -38.00-150.00  174
  5  ω    -10.00  17.00   0.50    2.50    --   25.01  77.00 150.00   54
  6  ω     74.00 116.00   0.50    2.50    --   25.01  77.00 150.00   84
  7  ω    -14.00 116.00   0.50    2.50    --   25.01  77.00 -30.00  260
  8  ω    -11.00 102.00   0.50    2.50    --   25.01  57.00 120.00  226
  9  ω     40.00 120.00   0.50    2.50    --   25.01-178.00  60.00  160
;
_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      -0.0513512000
_diffrn_orient_matrix_UB_12      -0.0290851000
_diffrn_orient_matrix_UB_13      0.0152333000
_diffrn_orient_matrix_UB_21      -0.0581902000
_diffrn_orient_matrix_UB_22      0.0186284000
_diffrn_orient_matrix_UB_23      0.0315689000
_diffrn_orient_matrix_UB_31      -0.0911749000
_diffrn_orient_matrix_UB_32      0.0045042000
_diffrn_orient_matrix_UB_33      -0.0318684000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.539
_diffrn_reflns_theta_min         2.419
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0220
_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)+(0.0159P)²+1.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5793
_reflns_number_total             6285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02551h2.cif
_cod_data_source_block           ag1mo
_cod_database_code               1558422
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Sb1 C18 F15'
_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   0.799
_shelx_estimated_absorpt_t_min   0.526
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
;
_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 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.845
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
Sb1 Sb 0.39616(2) 0.44172(2) 0.79539(2) 0.01753(3) Uani 1 1 d . . . . .
F2 F 0.87697(15) 0.51428(5) 0.73311(6) 0.02300(18) Uani 1 1 d . . . . .
F3 F 0.99817(16) 0.64126(5) 0.72874(7) 0.0287(2) Uani 1 1 d . . . . .
F4 F 0.7323(2) 0.73464(5) 0.79854(7) 0.0351(2) Uani 1 1 d . . . . .
F5 F 0.34080(19) 0.70005(5) 0.87329(8) 0.0360(2) Uani 1 1 d . . . . .
F6 F 0.21480(16) 0.57294(5) 0.87637(6) 0.0266(2) Uani 1 1 d . . . . .
F8 F 0.17239(15) 0.46828(5) 0.60906(6) 0.02654(19) Uani 1 1 d . . . . .
F9 F 0.25963(19) 0.44079(5) 0.43886(7) 0.0333(2) Uani 1 1 d . . . . .
F10 F 0.65140(19) 0.37953(6) 0.40119(6) 0.0361(2) Uani 1 1 d . . . . .
F11 F 0.95223(17) 0.34517(5) 0.53597(7) 0.0320(2) Uani 1 1 d . . . . .
F12 F 0.87031(15) 0.37240(5) 0.70498(6) 0.02475(19) Uani 1 1 d . . . . .
F14 F 0.44477(17) 0.29380(5) 0.82806(7) 0.0319(2) Uani 1 1 d . . . . .
F15 F 0.7499(2) 0.21288(5) 0.91248(8) 0.0373(2) Uani 1 1 d . . . . .
F16 F 1.12278(19) 0.26485(5) 0.99928(7) 0.0370(2) Uani 1 1 d . . . . .
F17 F 1.18889(17) 0.39618(5) 1.00176(7) 0.0311(2) Uani 1 1 d . . . . .
F18 F 0.88696(17) 0.47668(5) 0.91980(7) 0.0286(2) Uani 1 1 d . . . . .
C1 C 0.5385(2) 0.53940(7) 0.80245(9) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.7381(2) 0.55916(7) 0.76642(9) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.8046(2) 0.62408(8) 0.76425(10) 0.0212(3) Uani 1 1 d . . . . .
C4 C 0.6692(3) 0.67165(8) 0.79992(10) 0.0237(3) Uani 1 1 d . . . . .
C5 C 0.4709(3) 0.65410(8) 0.83761(10) 0.0241(3) Uani 1 1 d . . . . .
C6 C 0.4090(2) 0.58879(8) 0.83829(9) 0.0201(3) Uani 1 1 d . . . . .
C7 C 0.5144(2) 0.42004(7) 0.66377(9) 0.0183(3) Uani 1 1 d . . . . .
C8 C 0.3665(2) 0.43674(7) 0.59288(10) 0.0201(3) Uani 1 1 d . . . . .
C9 C 0.4083(3) 0.42346(8) 0.50496(10) 0.0231(3) Uani 1 1 d . . . . .
C10 C 0.6070(3) 0.39254(8) 0.48576(10) 0.0247(3) Uani 1 1 d . . . . .
C11 C 0.7598(3) 0.37525(8) 0.55432(11) 0.0229(3) Uani 1 1 d . . . . .
C12 C 0.7123(2) 0.38936(7) 0.64166(10) 0.0199(3) Uani 1 1 d . . . . .
C13 C 0.6573(2) 0.38759(7) 0.86995(9) 0.0189(3) Uani 1 1 d . . . . .
C14 C 0.6287(3) 0.32012(8) 0.87134(10) 0.0217(3) Uani 1 1 d . . . . .
C15 C 0.7816(3) 0.27804(8) 0.91376(11) 0.0247(3) Uani 1 1 d . . . . .
C16 C 0.9715(3) 0.30423(8) 0.95742(10) 0.0247(3) Uani 1 1 d . . . . .
C17 C 1.0046(3) 0.37108(8) 0.95889(10) 0.0224(3) Uani 1 1 d . . . . .
C18 C 0.8473(3) 0.41196(7) 0.91586(10) 0.0199(3) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
-1 0 1 0.1519
1 0 -1 0.1328
-1 29 0 0.0402
0 -1 0 0.0820
0 0 -1 0.1928
0 0 1 0.2335
-1 1 -5 0.1869
1 0 5 0.2403
0 -2 -1 0.1114
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
C1 Sb1 C7 95.07(5) . . ?
C1 Sb1 C13 100.11(5) . . ?
C13 Sb1 C7 96.33(5) . . ?
C2 C1 Sb1 125.98(10) . . ?
C2 C1 C6 116.13(14) . . ?
C6 C1 Sb1 117.56(11) . . ?
F2 C2 C1 119.96(13) . . ?
F2 C2 C3 117.49(13) . . ?
C3 C2 C1 122.54(13) . . ?
F3 C3 C2 120.81(13) . . ?
F3 C3 C4 119.87(14) . . ?
C2 C3 C4 119.32(14) . . ?
F4 C4 C3 119.87(15) . . ?
F4 C4 C5 120.04(14) . . ?
C5 C4 C3 120.09(14) . . ?
F5 C5 C4 120.21(15) . . ?
F5 C5 C6 120.70(15) . . ?
C4 C5 C6 119.09(14) . . ?
F6 C6 C1 119.37(14) . . ?
F6 C6 C5 117.81(13) . . ?
C5 C6 C1 122.82(14) . . ?
C8 C7 Sb1 115.19(10) . . ?
C12 C7 Sb1 128.71(11) . . ?
C12 C7 C8 116.03(13) . . ?
F8 C8 C7 119.43(13) . . ?
F8 C8 C9 117.40(13) . . ?
C9 C8 C7 123.16(14) . . ?
F9 C9 C8 120.76(15) . . ?
F9 C9 C10 120.21(14) . . ?
C10 C9 C8 119.02(14) . . ?
F10 C10 C9 120.03(15) . . ?
F10 C10 C11 120.18(15) . . ?
C9 C10 C11 119.79(14) . . ?
F11 C11 C10 119.94(14) . . ?
F11 C11 C12 120.45(14) . . ?
C10 C11 C12 119.61(14) . . ?
F12 C12 C7 121.07(13) . . ?
F12 C12 C11 116.54(13) . . ?
C11 C12 C7 122.39(14) . . ?
C14 C13 Sb1 115.32(11) . . ?
C18 C13 Sb1 128.18(11) . . ?
C18 C13 C14 116.50(13) . . ?
F14 C14 C13 118.87(13) . . ?
F14 C14 C15 118.11(14) . . ?
C15 C14 C13 123.02(15) . . ?
F15 C15 C14 121.32(15) . . ?
F15 C15 C16 119.97(14) . . ?
C14 C15 C16 118.70(14) . . ?
F16 C16 C15 120.22(15) . . ?
F16 C16 C17 119.62(15) . . ?
C17 C16 C15 120.15(14) . . ?
F17 C17 C16 119.81(14) . . ?
F17 C17 C18 120.54(14) . . ?
C16 C17 C18 119.65(14) . . ?
F18 C18 C13 120.80(13) . . ?
F18 C18 C17 117.24(13) . . ?
C13 C18 C17 121.95(14) . . ?
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
Sb1 C1 2.1612(15) . ?
Sb1 C7 2.1723(14) . ?
Sb1 C13 2.1658(14) . ?
F2 C2 1.3432(16) . ?
F3 C3 1.3366(17) . ?
F4 C4 1.3363(18) . ?
F5 C5 1.3413(17) . ?
F6 C6 1.3506(17) . ?
F8 C8 1.3509(17) . ?
F9 C9 1.3401(18) . ?
F10 C10 1.3344(17) . ?
F11 C11 1.3363(17) . ?
F12 C12 1.3452(17) . ?
F14 C14 1.3519(18) . ?
F15 C15 1.3400(18) . ?
F16 C16 1.3365(18) . ?
F17 C17 1.3413(18) . ?
F18 C18 1.3394(17) . ?
C1 C2 1.386(2) . ?
C1 C6 1.390(2) . ?
C2 C3 1.380(2) . ?
C3 C4 1.383(2) . ?
C4 C5 1.378(2) . ?
C5 C6 1.380(2) . ?
C7 C8 1.386(2) . ?
C7 C12 1.385(2) . ?
C8 C9 1.380(2) . ?
C9 C10 1.380(2) . ?
C10 C11 1.381(2) . ?
C11 C12 1.383(2) . ?
C13 C14 1.384(2) . ?
C13 C18 1.383(2) . ?
C14 C15 1.380(2) . ?
C15 C16 1.381(2) . ?
C16 C17 1.375(2) . ?
C17 C18 1.385(2) . ?
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
Sb1 C1 C2 F2 -9.06(19) . . . . ?
Sb1 C1 C2 C3 171.98(11) . . . . ?
Sb1 C1 C6 F6 7.70(18) . . . . ?
Sb1 C1 C6 C5 -172.89(12) . . . . ?
Sb1 C7 C8 F8 4.33(18) . . . . ?
Sb1 C7 C8 C9 -176.54(12) . . . . ?
Sb1 C7 C12 F12 -4.7(2) . . . . ?
Sb1 C7 C12 C11 176.08(11) . . . . ?
Sb1 C13 C14 F14 -0.51(18) . . . . ?
Sb1 C13 C14 C15 178.36(12) . . . . ?
Sb1 C13 C18 F18 1.4(2) . . . . ?
Sb1 C13 C18 C17 -178.15(11) . . . . ?
F2 C2 C3 F3 1.2(2) . . . . ?
F2 C2 C3 C4 -178.38(13) . . . . ?
F3 C3 C4 F4 0.2(2) . . . . ?
F3 C3 C4 C5 -179.18(14) . . . . ?
F4 C4 C5 F5 -0.2(2) . . . . ?
F4 C4 C5 C6 179.98(14) . . . . ?
F5 C5 C6 F6 -0.4(2) . . . . ?
F5 C5 C6 C1 -179.79(14) . . . . ?
F8 C8 C9 F9 -0.7(2) . . . . ?
F8 C8 C9 C10 178.66(14) . . . . ?
F9 C9 C10 F10 -0.3(2) . . . . ?
F9 C9 C10 C11 179.58(14) . . . . ?
F10 C10 C11 F11 -0.3(2) . . . . ?
F10 C10 C11 C12 179.62(14) . . . . ?
F11 C11 C12 F12 1.2(2) . . . . ?
F11 C11 C12 C7 -179.55(14) . . . . ?
F14 C14 C15 F15 -0.1(2) . . . . ?
F14 C14 C15 C16 179.31(14) . . . . ?
F15 C15 C16 F16 -0.7(2) . . . . ?
F15 C15 C16 C17 -179.99(15) . . . . ?
F16 C16 C17 F17 0.4(2) . . . . ?
F16 C16 C17 C18 -179.70(14) . . . . ?
F17 C17 C18 F18 -0.5(2) . . . . ?
F17 C17 C18 C13 179.01(14) . . . . ?
C1 C2 C3 F3 -179.84(13) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C2 C1 C6 F6 -178.51(13) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
C2 C3 C4 F4 179.72(14) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C3 C4 C5 F5 179.14(14) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C5 C6 F6 179.44(14) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C6 C1 C2 F2 177.75(12) . . . . ?
C6 C1 C2 C3 -1.2(2) . . . . ?
C7 C8 C9 F9 -179.87(14) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C8 C7 C12 F12 178.41(13) . . . . ?
C8 C7 C12 C11 -0.8(2) . . . . ?
C8 C9 C10 F10 -179.65(14) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 F11 179.87(14) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C10 C11 C12 F12 -178.69(14) . . . . ?
C10 C11 C12 C7 0.5(2) . . . . ?
C12 C7 C8 F8 -178.36(13) . . . . ?
C12 C7 C8 C9 0.8(2) . . . . ?
C13 C14 C15 F15 -178.93(14) . . . . ?
C13 C14 C15 C16 0.4(2) . . . . ?
C14 C13 C18 F18 -178.65(13) . . . . ?
C14 C13 C18 C17 1.8(2) . . . . ?
C14 C15 C16 F16 179.91(14) . . . . ?
C14 C15 C16 C17 0.6(2) . . . . ?
C15 C16 C17 F17 179.70(14) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 F18 179.61(14) . . . . ?
C16 C17 C18 C13 -0.9(2) . . . . ?
C18 C13 C14 F14 179.50(13) . . . . ?
C18 C13 C14 C15 -1.6(2) . . . . ?
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
-0.9981 0.0022 0.9979 0.0664 0.0896 0.0592
0.9981 -0.0022 -0.9979 -0.0664 -0.0896 -0.0592
-0.8786 28.5460 0.4270 -0.7786 0.5964 0.1951
-0.0001 -0.9980 0.0005 0.0290 -0.0186 -0.0045
0.0001 -0.0008 -0.9981 -0.0152 -0.0315 0.0318
-0.0001 0.0008 0.9981 0.0152 0.0315 -0.0318
-0.9976 0.9954 -4.9914 -0.0538 -0.0810 0.2545
0.9977 0.0026 4.9909 0.0247 0.0995 -0.2500
-0.0002 -1.9967 -0.9972 0.0429 -0.0687 0.0228
