#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:37:12 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705406.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_7705406
loop_
_publ_author_name
'Charles, R. Malcolm'
'Taylor, Natalie S.'
'Mercado, Angel A.'
'Frost, Connor E.'
'Yokley, Timothy W.'
'Eckenhoff, William T.'
'Schley, Nathan D.'
'DeYonker, Nathan J.'
'Brewster, Timothy P.'
_publ_section_title
;
 Systematic evaluation of the electronic effect of aluminum-containing
 ligands in iridium-aluminum and rhodium-aluminum bimetallic complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13029
_journal_page_last               13043
_journal_paper_doi               10.1039/d0dt02472d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C43 H37 N O2 P2 Rh, 2(C H2 Cl2), N O3'
_chemical_formula_sum            'C45 H41 Cl4 N2 O5 P2 Rh'
_chemical_formula_weight         996.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.32280(9)
_cell_length_b                   18.37790(15)
_cell_length_c                   23.0249(2)
_cell_measurement_reflns_used    11409
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.0220
_cell_measurement_theta_min      3.8220
_cell_volume                     4368.09(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_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    -55.00  33.00   1.00    1.29    --  -36.45  38.00  90.00   88
  2  ω   -106.00 -18.00   1.00    1.29    --  -36.45 -38.00  90.00   88
  3  ω     23.00  90.00   1.00    1.29    --   36.45-125.00-180.00   67
  4  ω      1.00  75.00   1.00    1.29    --   36.45 -99.00 -60.00   74
  5  ω     23.00  90.00   1.00    1.29    --   36.45-125.00  30.00   67
  6  ω     39.00 115.00   1.00    4.00    --  108.65-111.00   0.00   76
  7  ω     39.00 115.00   1.00    4.00    --  108.65-111.00  30.00   76
  8  ω     87.00 178.00   1.00    4.00    --  108.65  30.00 120.00   91
  9  ω     39.00 130.00   1.00    4.00    --  108.65 -30.00 120.00   91
 10  ω     91.00 176.00   1.00    4.00    --  108.65  61.00  90.00   85
 11  ω     39.00 109.00   1.00    4.00    --  108.65 -94.00-150.00   70
 12  ω   -104.00 -20.00   1.00    1.29    --  -36.45 -57.00 -60.00   84
 13  ω   -104.00 -10.00   1.00    1.29    --  -36.45 -77.00-150.00   94
 14  ω   -106.00 -18.00   1.00    1.29    --  -36.45 -38.00   0.00   88
 15  ω    -31.00  18.00   1.00    1.29    --   36.45 -77.00-180.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0803484000
_diffrn_orient_matrix_UB_12      0.0690234000
_diffrn_orient_matrix_UB_13      0.0124529000
_diffrn_orient_matrix_UB_21      0.0050956000
_diffrn_orient_matrix_UB_22      -0.0167749000
_diffrn_orient_matrix_UB_23      0.0654661000
_diffrn_orient_matrix_UB_31      0.1256379000
_diffrn_orient_matrix_UB_32      0.0446560000
_diffrn_orient_matrix_UB_33      0.0053694000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21772
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.180
_diffrn_reflns_theta_min         3.840
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.498
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0372
_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)+(0.0249P)²+11.9576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4083
_reflns_number_total             4374
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02472d2.cif
_cod_data_source_block           tj-10
_cod_depositor_comments
'Adding full bibliography for 7705406--7705412.cif.'
_cod_original_cell_volume        4368.08(7)
_cod_database_code               7705406
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C45H41Cl4N2O5P2Rh
_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 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 O(H) groups
2. Others
 Fixed Sof: H7A(0.5) H7B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
3.c Idealised tetrahedral OH refined with riding coordinates:
 O2(H2)
;
_olex2_date_sample_data_collection 2019-03-30
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_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 1.349
_oxdiff_exptl_absorpt_empirical_full_min 0.803
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, 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
Rh1 Rh 0.49422(3) 0.47577(2) 0.250000 0.01390(9) Uani 1 2 d S T P . .
P1 P 0.49883(6) 0.47598(3) 0.35111(3) 0.01219(14) Uani 1 1 d . . . . .
O1 O 0.7141(3) 0.57895(17) 0.250000 0.0282(7) Uani 1 2 d S T P . .
O2 O 0.2620(4) 0.5188(2) 0.250000 0.0634(14) Uani 1 2 d S T P . .
H2 H 0.222292 0.557421 0.250000 0.095 Uiso 1 2 calc RS T P . .
N1 N 0.3631(4) 0.3866(2) 0.250000 0.0264(8) Uani 1 2 d S T P . .
C1 C 0.6287(4) 0.5381(2) 0.250000 0.0195(8) Uani 1 2 d S T P . .
C2 C 0.4228(5) 0.3182(3) 0.250000 0.0316(11) Uani 1 2 d S T P . .
H2A H 0.512775 0.315517 0.250000 0.038 Uiso 1 2 calc RS T P . .
C3 C 0.3538(6) 0.2563(3) 0.250000 0.0377(12) Uani 1 2 d S T P . .
H3 H 0.395188 0.211375 0.250000 0.045 Uiso 1 2 calc RS T P . .
C4 C 0.2174(6) 0.2605(3) 0.250000 0.0411(13) Uani 1 2 d S T P . .
H4 H 0.167825 0.218289 0.250000 0.049 Uiso 1 2 calc RS T P . .
C5 C 0.1597(5) 0.3260(3) 0.250000 0.0301(10) Uani 1 2 d S T P . .
H5 H 0.069783 0.329514 0.250000 0.036 Uiso 1 2 calc RS T P . .
C6 C 0.2371(5) 0.3900(3) 0.250000 0.0311(10) Uani 1 2 d S T P . .
C7 C 0.1755(5) 0.4620(3) 0.250000 0.0352(11) Uani 1 2 d S T P . .
H7A H 0.120554 0.466058 0.215988 0.042 Uiso 0.5 1 calc R . . . .
H7B H 0.120554 0.466058 0.284012 0.042 Uiso 0.5 1 calc R . . . .
C8 C 0.5333(2) 0.56601(14) 0.38030(11) 0.0132(5) Uani 1 1 d . . . . .
C9 C 0.6190(3) 0.57884(14) 0.42578(12) 0.0164(5) Uani 1 1 d . . . . .
H9 H 0.665815 0.540526 0.441792 0.020 Uiso 1 1 calc R . . . .
C10 C 0.6348(3) 0.64934(15) 0.44738(12) 0.0195(6) Uani 1 1 d . . . . .
H10 H 0.692960 0.657972 0.477463 0.023 Uiso 1 1 calc R . . . .
C11 C 0.5643(3) 0.70636(15) 0.42415(13) 0.0213(6) Uani 1 1 d . . . . .
H11 H 0.573376 0.752965 0.439345 0.026 Uiso 1 1 calc R . . . .
C12 C 0.4799(3) 0.69415(15) 0.37819(13) 0.0222(6) Uani 1 1 d . . . . .
H12 H 0.433091 0.732600 0.362384 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4655(3) 0.62456(15) 0.35593(12) 0.0193(6) Uani 1 1 d . . . . .
H13 H 0.410395 0.616665 0.324584 0.023 Uiso 1 1 calc R . . . .
C14 C 0.3483(3) 0.45111(14) 0.38843(11) 0.0141(5) Uani 1 1 d . . . . .
C15 C 0.2767(3) 0.50055(15) 0.42107(12) 0.0191(6) Uani 1 1 d . . . . .
H15 H 0.304705 0.548472 0.424386 0.023 Uiso 1 1 calc R . . . .
C16 C 0.1636(3) 0.47862(17) 0.44874(14) 0.0247(6) Uani 1 1 d . . . . .
H16 H 0.117440 0.511770 0.471180 0.030 Uiso 1 1 calc R . . . .
C17 C 0.1191(3) 0.40838(17) 0.44327(13) 0.0254(6) Uani 1 1 d . . . . .
H17 H 0.042409 0.394440 0.461275 0.031 Uiso 1 1 calc R . . . .
C18 C 0.1891(3) 0.35843(16) 0.41083(13) 0.0227(6) Uani 1 1 d . . . . .
H18 H 0.159267 0.310929 0.406982 0.027 Uiso 1 1 calc R . . . .
C19 C 0.3039(3) 0.37941(15) 0.38405(12) 0.0176(5) Uani 1 1 d . . . . .
H19 H 0.351599 0.345472 0.363054 0.021 Uiso 1 1 calc R . . . .
C20 C 0.6148(2) 0.41376(13) 0.38422(11) 0.0132(5) Uani 1 1 d . . . . .
C21 C 0.7116(3) 0.38175(14) 0.35027(12) 0.0165(5) Uani 1 1 d . . . . .
H21 H 0.716484 0.392061 0.310788 0.020 Uiso 1 1 calc R . . . .
C22 C 0.8004(3) 0.33465(15) 0.37541(13) 0.0213(6) Uani 1 1 d . . . . .
H22 H 0.865244 0.313837 0.352814 0.026 Uiso 1 1 calc R . . . .
C23 C 0.7928(3) 0.31850(15) 0.43416(13) 0.0210(6) Uani 1 1 d . . . . .
H23 H 0.852429 0.286837 0.450792 0.025 Uiso 1 1 calc R . . . .
C24 C 0.6966(3) 0.34935(14) 0.46817(12) 0.0196(6) Uani 1 1 d . . . . .
H24 H 0.691859 0.338463 0.507556 0.024 Uiso 1 1 calc R . . . .
C25 C 0.6075(3) 0.39643(14) 0.44340(12) 0.0169(5) Uani 1 1 d . . . . .
H25 H 0.542467 0.416663 0.466206 0.020 Uiso 1 1 calc R . . . .
Cl1 Cl 0.00356(11) 0.66318(5) 0.09114(5) 0.0523(3) Uani 1 1 d . . . . .
Cl2 Cl -0.09027(8) 0.52731(4) 0.14078(4) 0.03351(19) Uani 1 1 d . . . . .
C26 C -0.0802(4) 0.62237(19) 0.14923(16) 0.0373(8) Uani 1 1 d . . . . .
H26A H -0.166941 0.642536 0.151448 0.045 Uiso 1 1 calc R . . . .
H26B H -0.036062 0.633454 0.185339 0.045 Uiso 1 1 calc R . . . .
O3 O 0.1355(5) 0.6430(2) 0.250000 0.0664(13) Uani 1 2 d S T P . .
O4 O 0.3077(3) 0.7099(2) 0.250000 0.0373(8) Uani 1 2 d S T P . .
O5 O 0.1170(4) 0.7562(3) 0.250000 0.0628(14) Uani 1 2 d S T P . .
N2 N 0.1901(4) 0.7037(2) 0.250000 0.0253(8) Uani 1 2 d S T P . .
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'
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'
Rh Rh 0.0927 3.6045 '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 -15 0.0604
7 1 -1 0.0508
-3 9 7 0.0073
-3 -11 -2 0.0343
7 0 1 0.0492
-5 -3 -8 0.0517
1 2 14 0.0584
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
P1 Rh1 P1 177.65(4) . 6_556 ?
N1 Rh1 P1 90.821(17) . . ?
N1 Rh1 P1 90.822(17) . 6_556 ?
C1 Rh1 P1 89.033(17) . 6_556 ?
C1 Rh1 P1 89.035(17) . . ?
C1 Rh1 N1 169.08(18) . . ?
C8 P1 Rh1 112.00(9) . . ?
C8 P1 C14 102.64(12) . . ?
C8 P1 C20 106.71(12) . . ?
C14 P1 Rh1 116.80(9) . . ?
C20 P1 Rh1 115.51(9) . . ?
C20 P1 C14 101.77(12) . . ?
C2 N1 Rh1 114.4(3) . . ?
C6 N1 Rh1 126.8(4) . . ?
C6 N1 C2 118.9(4) . . ?
O1 C1 Rh1 179.1(4) . . ?
C3 C2 N1 121.8(5) . . ?
C2 C3 C4 118.9(5) . . ?
C5 C4 C3 119.5(5) . . ?
C4 C5 C6 119.4(5) . . ?
N1 C6 C5 121.5(5) . . ?
N1 C6 C7 118.4(4) . . ?
C5 C6 C7 120.1(5) . . ?
O2 C7 C6 113.8(4) . . ?
C9 C8 P1 123.8(2) . . ?
C9 C8 C13 119.3(2) . . ?
C13 C8 P1 116.9(2) . . ?
C8 C9 C10 119.9(3) . . ?
C11 C10 C9 120.2(3) . . ?
C10 C11 C12 120.2(3) . . ?
C13 C12 C11 119.9(3) . . ?
C12 C13 C8 120.5(3) . . ?
C15 C14 P1 122.7(2) . . ?
C15 C14 C19 118.7(3) . . ?
C19 C14 P1 118.6(2) . . ?
C16 C15 C14 120.3(3) . . ?
C17 C16 C15 120.7(3) . . ?
C16 C17 C18 119.8(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C19 C14 120.6(3) . . ?
C21 C20 P1 120.0(2) . . ?
C21 C20 C25 119.1(2) . . ?
C25 C20 P1 121.0(2) . . ?
C22 C21 C20 120.1(3) . . ?
C23 C22 C21 120.2(3) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 119.9(3) . . ?
C24 C25 C20 120.4(3) . . ?
Cl1 C26 Cl2 111.6(2) . . ?
O4 N2 O3 122.2(4) . . ?
O4 N2 O5 122.7(5) . . ?
O5 N2 O3 115.1(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
Rh1 P1 2.3285(6) 6_556 ?
Rh1 P1 2.3285(6) . ?
Rh1 N1 2.125(4) . ?
Rh1 C1 1.800(4) . ?
P1 C8 1.821(3) . ?
P1 C14 1.833(3) . ?
P1 C20 1.822(3) . ?
O1 C1 1.158(5) . ?
O2 C7 1.373(6) . ?
N1 C2 1.400(6) . ?
N1 C6 1.302(6) . ?
C2 C3 1.342(7) . ?
C3 C4 1.410(8) . ?
C4 C5 1.343(8) . ?
C5 C6 1.422(6) . ?
C6 C7 1.468(7) . ?
C8 C9 1.392(4) . ?
C8 C13 1.401(4) . ?
C9 C10 1.397(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.389(4) . ?
C12 C13 1.386(4) . ?
C14 C15 1.392(4) . ?
C14 C19 1.399(4) . ?
C15 C16 1.390(4) . ?
C16 C17 1.376(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.391(4) . ?
C20 C21 1.399(4) . ?
C20 C25 1.402(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.386(4) . ?
C24 C25 1.385(4) . ?
Cl1 C26 1.761(4) . ?
Cl2 C26 1.761(4) . ?
O3 N2 1.250(5) . ?
O4 N2 1.219(5) . ?
O5 N2 1.225(5) . ?
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
-0.0001 0.0254 -14.9956 -0.1850 -0.9821 -0.0794
6.9973 1.0039 -1.0065 -0.5055 -0.0471 0.9186
-2.9976 8.9754 7.0087 0.9476 0.2930 0.0618
-3.2002 -10.9849 -1.8051 -0.5236 0.0498 -0.9023
6.9972 0.0018 0.9921 -0.5497 0.1006 0.8845
-4.9984 -2.9852 -7.9947 0.0960 -0.4988 -0.8042
1.0000 1.9743 13.9965 0.2302 0.8883 0.2889
