#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:55:26 +0300 (Fri, 05 May 2023) $
#$Revision: 283274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/20/7712055.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_7712055
loop_
_publ_author_name
'Poole, Ethan W.'
'Bustos, Itxaso'
'Hood, Thomas M.'
'Smart, Jennifer E.'
'Chaplin, Adrian B.'
_publ_section_title
;
 Iridium complexes of an ortho-trifluoromethylphenyl substituted
 PONOP pincer ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1096
_journal_page_last               1104
_journal_paper_doi               10.1039/d2dt03608h
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C45 H27 Cl F12 Ir N O2 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C47 H31 Cl5 F12 Ir N O2 P2'
_chemical_formula_weight         1301.12
_chemical_melting_point          ?
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-12 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                105.4598(16)
_cell_angle_beta                 96.9097(19)
_cell_angle_gamma                95.2546(18)
_cell_formula_units_Z            2
_cell_length_a                   11.7656(3)
_cell_length_b                   12.2782(2)
_cell_length_c                   17.0512(3)
_cell_measurement_reflns_used    25055
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4110
_cell_measurement_theta_min      3.7330
_cell_volume                     2337.09(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#----------------------------------------------------------------------------
  1  ω   -118.00  -9.00   1.00    1.00    -  -41.82 -77.00 -60.00  109
  2  ω   -116.00 -17.00   1.00    1.00    -  -41.82 -37.00-180.00   99
  3  ω      1.00  83.00   1.00    1.00    -   41.82 -99.00  60.00   82
  4  ω    -33.00  66.00   1.00    1.00    -   41.82 -37.00  90.00   99
  5  ω     23.00  98.00   1.00    1.00    -   41.82-125.00-180.00   75
  6  ω     81.00 178.00   1.00    4.00    -  107.00  45.00 120.00   97
  7  ω     34.00 118.00   1.00    4.00    -  107.00-125.00-180.00   84
  8  ω     31.00 140.00   1.00    4.00    -  107.00 -77.00   0.00  109
  9  ω     34.00 118.00   1.00    4.00    -  107.00-125.00   0.00   84
 10  ω     34.00 118.00   1.00    4.00    -  107.00-125.00 -90.00   84
 11  ω     94.00 178.00   1.00    4.00    -  107.00 125.00   0.00   84
 12  ω     94.00 178.00   1.00    4.00    -  107.00 125.00  90.00   84
 13  ω     35.00 136.00   1.00    4.00    -  107.00 -61.00  60.00  101
 14  ω     34.00 118.00   1.00    4.00    -  107.00-125.00-120.00   84
 15  ω     94.00 178.00   1.00    4.00    -  107.00 125.00  60.00   84
 16  ω     34.00 118.00   1.00    4.00    -  107.00-125.00  60.00   84
 17  ω     34.00 118.00   1.00    4.00    -  107.00-125.00 -60.00   84
 18  ω     81.00 178.00   1.00    4.00    -  107.00  45.00   0.00   97
 19  ω     24.00 110.00   1.00    4.00    -  107.00 -94.00  60.00   86
 20  ω     81.00 178.00   1.00    4.00    -  107.00  45.00 -60.00   97
 21  ω     78.00 178.00   1.00    4.00    -  107.00  61.00  60.00  100
 22  ω     81.00 178.00   1.00    4.00    -  107.00  45.00  90.00   97
 23  ω     34.00 133.00   1.00    4.00    -  107.00 -45.00   0.00   99
 24  ω     81.00 178.00   1.00    4.00    -  107.00  45.00-180.00   97
 25  ω     34.00 133.00   1.00    4.00    -  107.00 -45.00-180.00   99
 26  ω     94.00 178.00   1.00    4.00    -  107.00 125.00  30.00   84
 27  ω   -118.00  -9.00   1.00    1.00    -  -41.82 -77.00-180.00  109
 28  ω   -118.00  -9.00   1.00    1.00    -  -41.82 -77.00-120.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1297320000
_diffrn_orient_matrix_UB_12      -0.0053617000
_diffrn_orient_matrix_UB_13      0.0226385000
_diffrn_orient_matrix_UB_21      -0.0142131000
_diffrn_orient_matrix_UB_22      0.0249867000
_diffrn_orient_matrix_UB_23      0.0915015000
_diffrn_orient_matrix_UB_31      -0.0256840000
_diffrn_orient_matrix_UB_32      -0.1287715000
_diffrn_orient_matrix_UB_33      -0.0103330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36866
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.058
_diffrn_reflns_theta_max         70.058
_diffrn_reflns_theta_min         6.667
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.616
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (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    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_recrystallization_method
'Crystals grown from CH2Cl2/hexane at 293 K'
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.073
_refine_diff_density_max         2.053
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8851
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0621P)²+3.4688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8621
_reflns_number_total             8851
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03608h2.cif
_cod_data_source_block           0475abc19s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712055--7712059.cif.
;
_cod_original_cell_volume        2337.08(9)
_cod_database_code               7712055
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B), C90(H90A,H90B)
3.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C22(H22), C13(H13), C33(H33), C60(H60), C30(H30), C14(H14),
 C23(H23), C63(H63), C12(H12), C24(H24), C11(H11), C62(H62), C43(H43), C42(H42),
  C7(H7), C5(H5), C51(H51), C32(H32), C8(H8), C6(H6), C31(H31), C61(H61),
 C52(H52), C40(H40), C41(H41), C53(H53)
;
_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 909.082
_oxdiff_exptl_absorpt_empirical_full_min 0.535
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
Ir1 Ir 0.76286(2) 0.68550(2) 0.71133(2) 0.02062(7) Uani 1 1 d . . . . .
Cl16 Cl 0.77549(8) 0.49394(7) 0.62027(5) 0.02719(17) Uani 1 1 d . . . . .
P2 P 0.70580(8) 0.60704(7) 0.80959(5) 0.02273(18) Uani 1 1 d . . . . .
P3 P 0.74511(8) 0.75898(7) 0.60000(5) 0.02281(17) Uani 1 1 d . . . . .
Cl2 Cl 0.23715(13) 0.42737(14) 0.83582(10) 0.0667(4) Uani 1 1 d . U . . .
Cl1 Cl 0.11554(17) 0.54870(15) 0.96629(9) 0.0782(5) Uani 1 1 d . U . . .
Cl4 Cl 0.7390(2) 1.17348(15) 0.40767(15) 0.0962(6) Uani 1 1 d . . . . .
Cl3 Cl 0.63323(15) 1.0259(2) 0.24737(12) 0.0909(6) Uani 1 1 d . . . . .
F45 F 0.5026(2) 0.7718(2) 0.86011(18) 0.0481(6) Uani 1 1 d . . . . .
O26 O 0.5651(2) 0.5774(2) 0.78180(16) 0.0282(5) Uani 1 1 d . . . . .
F65 F 0.9566(2) 0.8972(2) 0.66389(15) 0.0359(5) Uani 1 1 d . . . . .
F56 F 0.7073(2) 0.7896(2) 0.32597(14) 0.0424(6) Uani 1 1 d . . . . .
F57 F 0.7387(3) 0.9165(2) 0.44160(16) 0.0466(6) Uani 1 1 d . . . . .
F66 F 0.9943(3) 1.0788(2) 0.6989(2) 0.0609(8) Uani 1 1 d . . . . .
F35 F 0.4875(2) 0.3615(2) 0.77463(18) 0.0481(6) Uani 1 1 d . . . . .
F36 F 0.5424(2) 0.4697(2) 0.89884(16) 0.0441(6) Uani 1 1 d . . . . .
O27 O 0.6144(2) 0.6946(2) 0.55215(15) 0.0284(5) Uani 1 1 d . . . . .
F46 F 0.4876(3) 0.8494(3) 0.9853(3) 0.0789(11) Uani 1 1 d . . . . .
F67 F 0.9835(3) 0.9830(3) 0.5731(2) 0.0585(8) Uani 1 1 d . . . . .
F47 F 0.4650(3) 0.6673(3) 0.9371(2) 0.0658(9) Uani 1 1 d . . . . .
F55 F 0.6143(2) 0.7698(3) 0.42256(18) 0.0491(7) Uani 1 1 d . . . . .
F37 F 0.5268(3) 0.2882(3) 0.8740(3) 0.0655(9) Uani 1 1 d . . . . .
N20 N 0.5856(3) 0.6399(3) 0.66772(19) 0.0225(6) Uani 1 1 d . . . . .
C28 C 0.7499(3) 0.4696(3) 0.8158(2) 0.0269(7) Uani 1 1 d . . . . .
C25 C 0.5422(3) 0.6463(3) 0.5926(2) 0.0254(7) Uani 1 1 d . . . . .
C50 C 0.8899(4) 0.7079(3) 0.3821(2) 0.0336(8) Uani 1 1 d . . . . .
H50 H 0.878217 0.720780 0.329317 0.040 Uiso 1 1 calc R U . . .
C49 C 0.8125(3) 0.7423(3) 0.4364(2) 0.0265(7) Uani 1 1 d . . . . .
C9 C 0.8669(3) 0.8925(3) 0.8423(2) 0.0256(7) Uani 1 1 d . . . . .
C22 C 0.4032(3) 0.5430(3) 0.6768(3) 0.0330(8) Uani 1 1 d . . . . .
H22 H 0.356200 0.508020 0.707176 0.040 Uiso 1 1 calc R U . . .
C48 C 0.8293(3) 0.7228(3) 0.5155(2) 0.0252(7) Uani 1 1 d . . . . .
C15 C 0.9348(3) 0.7254(3) 0.7595(2) 0.0217(7) Uani 1 1 d . . . . .
C13 C 1.1380(3) 0.6953(4) 0.7783(3) 0.0327(8) Uani 1 1 d . . . . .
H13 H 1.197276 0.650444 0.761851 0.039 Uiso 1 1 calc R U . . .
C64 C 0.9345(4) 0.9897(3) 0.6406(3) 0.0336(8) Uani 1 1 d . . . . .
C33 C 0.8636(4) 0.4592(3) 0.8033(2) 0.0303(8) Uani 1 1 d . . . . .
H33 H 0.908562 0.520423 0.792522 0.036 Uiso 1 1 calc R U . . .
C60 C 0.7801(4) 1.1082(4) 0.6287(3) 0.0399(10) Uani 1 1 d . . . . .
H60 H 0.839815 1.169452 0.636992 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7339(4) 0.2784(3) 0.8309(3) 0.0369(9) Uani 1 1 d . . . . .
H30 H 0.688861 0.215370 0.839250 0.044 Uiso 1 1 calc R U . . .
C14 C 1.0252(3) 0.6608(3) 0.7377(2) 0.0283(7) Uani 1 1 d . . . . .
H14 H 1.008713 0.592003 0.694266 0.034 Uiso 1 1 calc R U . . .
C58 C 0.7212(4) 0.9076(3) 0.6122(2) 0.0281(7) Uani 1 1 d . . . . .
C10 C 0.9641(3) 0.8275(3) 0.8244(2) 0.0260(7) Uani 1 1 d . . . . .
C23 C 0.3604(4) 0.5516(3) 0.6000(3) 0.0340(8) Uani 1 1 d . . . . .
H23 H 0.282683 0.521564 0.576693 0.041 Uiso 1 1 calc R U . . .
C63 C 0.6068(4) 0.9305(4) 0.6035(3) 0.0349(9) Uani 1 1 d . . . . .
H63 H 0.546001 0.870191 0.595029 0.042 Uiso 1 1 calc R U . . .
C59 C 0.8090(4) 1.0003(3) 0.6275(2) 0.0305(8) Uani 1 1 d . . . . .
C12 C 1.1645(4) 0.7952(4) 0.8428(3) 0.0359(9) Uani 1 1 d . . . . .
H12 H 1.241235 0.818163 0.871006 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4298(3) 0.6039(3) 0.5561(2) 0.0309(8) Uani 1 1 d . . . . .
H24 H 0.400974 0.610059 0.503163 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7286(4) 0.6938(3) 0.9167(2) 0.0292(8) Uani 1 1 d . . . . .
C39 C 0.6556(4) 0.7614(3) 0.9634(3) 0.0366(9) Uani 1 1 d . . . . .
C29 C 0.6840(4) 0.3767(3) 0.8304(2) 0.0304(8) Uani 1 1 d . . . . .
C11 C 1.0774(4) 0.8609(3) 0.8655(2) 0.0319(8) Uani 1 1 d . . . . .
H11 H 1.094929 0.929252 0.909353 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7617(3) 0.8446(3) 0.7915(2) 0.0224(7) Uani 1 1 d . . . . .
C62 C 0.5797(4) 1.0394(4) 0.6069(3) 0.0427(10) Uani 1 1 d . . . . .
H62 H 0.501275 1.052749 0.601351 0.051 Uiso 1 1 calc R U . . .
C43 C 0.8430(4) 0.6992(3) 0.9521(3) 0.0355(9) Uani 1 1 d . . . . .
H43 H 0.893853 0.656664 0.920720 0.043 Uiso 1 1 calc R U . . .
C42 C 0.8843(5) 0.7652(4) 1.0318(3) 0.0446(11) Uani 1 1 d . . . . .
H42 H 0.962166 0.766367 1.055009 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7750(4) 1.0496(3) 0.9144(2) 0.0349(9) Uani 1 1 d . . . . .
H7 H 0.779179 1.118532 0.957009 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6647(3) 0.9018(3) 0.7997(2) 0.0285(7) Uani 1 1 d . . . . .
H5 H 0.594697 0.872195 0.762928 0.034 Uiso 1 1 calc R U . . .
C51 C 0.9841(4) 0.6551(3) 0.4032(3) 0.0348(9) Uani 1 1 d . . . . .
H51 H 1.036011 0.632104 0.365133 0.042 Uiso 1 1 calc R U . . .
C32 C 0.9132(4) 0.3612(4) 0.8062(2) 0.0344(8) Uani 1 1 d . . . . .
H32 H 0.991651 0.356799 0.799019 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8724(4) 0.9945(3) 0.9033(2) 0.0311(8) Uani 1 1 d . . . . .
H8 H 0.943565 1.026975 0.937896 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6716(4) 1.0034(3) 0.8628(2) 0.0301(8) Uani 1 1 d . . . . .
H6 H 0.604946 1.040879 0.870277 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8475(4) 0.2705(4) 0.8195(3) 0.0382(9) Uani 1 1 d . . . . .
H31 H 0.880203 0.202952 0.820767 0.046 Uiso 1 1 calc R U . . .
C61 C 0.6662(5) 1.1278(4) 0.6182(3) 0.0466(11) Uani 1 1 d . . . . .
H61 H 0.647805 1.201707 0.618685 0.056 Uiso 1 1 calc R U . . .
C52 C 1.0016(4) 0.6364(3) 0.4798(3) 0.0328(8) Uani 1 1 d . . . . .
H52 H 1.066112 0.601150 0.494947 0.039 Uiso 1 1 calc R U . . .
C44 C 0.5291(5) 0.7635(4) 0.9358(3) 0.0442(11) Uani 1 1 d . . . . .
C21 C 0.5172(3) 0.5872(3) 0.7079(2) 0.0266(7) Uani 1 1 d . . . . .
C40 C 0.6997(5) 0.8277(4) 1.0434(3) 0.0485(12) Uani 1 1 d . . . . .
H40 H 0.650905 0.872922 1.075182 0.058 Uiso 1 1 calc R U . . .
C91 C 0.7624(5) 1.0804(5) 0.3152(4) 0.0553(13) Uani 1 1 d . . . . .
H91A H 0.799968 1.016488 0.327174 0.066 Uiso 1 1 calc R U . . .
H91B H 0.815317 1.121370 0.288532 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5600(4) 0.3749(4) 0.8439(3) 0.0384(9) Uani 1 1 d . . . . .
C54 C 0.7169(4) 0.8029(3) 0.4071(2) 0.0327(8) Uani 1 1 d . . . . .
C41 C 0.8117(6) 0.8289(4) 1.0771(3) 0.0538(14) Uani 1 1 d . . . . .
H41 H 0.839422 0.873863 1.131854 0.065 Uiso 1 1 calc R U . . .
C90 C 0.2451(7) 0.5175(10) 0.9345(5) 0.104(3) Uani 1 1 d . U . . .
H90A H 0.286189 0.482353 0.973726 0.125 Uiso 1 1 calc R U . . .
H90B H 0.292478 0.589911 0.937901 0.125 Uiso 1 1 calc R U . . .
C53 C 0.9245(3) 0.6695(3) 0.5347(2) 0.0294(8) Uani 1 1 d . . . . .
H53 H 0.936912 0.655340 0.586996 0.035 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 0.0181 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'
Ir Ir -4.7710 6.5667 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 2 0.1150
5 -6 1 0.1131
7 1 -2 0.0559
-1 8 -2 0.1056
-7 -3 2 0.0673
-1 -7 6 0.1041
0 0 -10 0.0308
0 0 10 0.0423
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
P2 Ir1 Cl16 90.72(3) . . ?
P2 Ir1 P3 158.03(3) . . ?
P3 Ir1 Cl16 90.85(3) . . ?
N20 Ir1 Cl16 82.87(8) . . ?
N20 Ir1 P2 79.23(9) . . ?
N20 Ir1 P3 79.23(9) . . ?
C15 Ir1 Cl16 96.97(10) . . ?
C15 Ir1 P2 97.32(10) . . ?
C15 Ir1 P3 104.23(10) . . ?
C15 Ir1 N20 176.54(11) . . ?
C15 Ir1 C4 79.79(15) . . ?
C4 Ir1 Cl16 176.51(10) . . ?
C4 Ir1 P2 88.44(9) . . ?
C4 Ir1 P3 91.20(9) . . ?
C4 Ir1 N20 100.29(13) . . ?
O26 P2 Ir1 102.88(10) . . ?
O26 P2 C28 103.14(16) . . ?
O26 P2 C38 106.16(17) . . ?
C28 P2 Ir1 119.83(12) . . ?
C38 P2 Ir1 119.16(12) . . ?
C38 P2 C28 103.79(17) . . ?
O27 P3 Ir1 100.38(10) . . ?
O27 P3 C48 100.50(15) . . ?
O27 P3 C58 99.23(17) . . ?
C48 P3 Ir1 123.92(12) . . ?
C48 P3 C58 105.83(17) . . ?
C58 P3 Ir1 121.13(12) . . ?
C21 O26 P2 119.4(2) . . ?
C25 O27 P3 120.1(2) . . ?
C25 N20 Ir1 120.2(2) . . ?
C21 N20 Ir1 120.7(2) . . ?
C21 N20 C25 118.3(3) . . ?
C33 C28 P2 113.1(3) . . ?
C33 C28 C29 118.2(4) . . ?
C29 C28 P2 128.6(3) . . ?
O27 C25 C24 120.0(3) . . ?
N20 C25 O27 117.0(3) . . ?
N20 C25 C24 122.9(3) . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.5(4) . . ?
C51 C50 H50 119.3 . . ?
C50 C49 C48 119.5(4) . . ?
C50 C49 C54 116.1(3) . . ?
C48 C49 C54 124.4(3) . . ?
C4 C9 C10 115.0(3) . . ?
C8 C9 C10 125.5(4) . . ?
C8 C9 C4 119.5(4) . . ?
C23 C22 H22 121.3 . . ?
C23 C22 C21 117.5(4) . . ?
C21 C22 H22 121.3 . . ?
C49 C48 P3 129.9(3) . . ?
C53 C48 P3 112.4(3) . . ?
C53 C48 C49 117.6(3) . . ?
C14 C15 Ir1 127.6(3) . . ?
C14 C15 C10 116.9(3) . . ?
C10 C15 Ir1 115.5(3) . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
F65 C64 F66 106.1(3) . . ?
F65 C64 C59 113.0(3) . . ?
F66 C64 C59 112.2(4) . . ?
F67 C64 F65 105.7(4) . . ?
F67 C64 F66 106.1(4) . . ?
F67 C64 C59 113.0(4) . . ?
C28 C33 H33 119.2 . . ?
C28 C33 C32 121.6(4) . . ?
C32 C33 H33 119.2 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C61 C60 C59 121.2(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C31 C30 C29 121.5(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C63 C58 P3 117.4(3) . . ?
C63 C58 C59 117.4(4) . . ?
C59 C58 P3 125.2(3) . . ?
C15 C10 C9 114.2(3) . . ?
C11 C10 C9 124.8(3) . . ?
C11 C10 C15 121.1(4) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C58 C63 H63 119.1 . . ?
C62 C63 C58 121.7(4) . . ?
C62 C63 H63 119.1 . . ?
C60 C59 C64 116.4(4) . . ?
C60 C59 C58 120.0(4) . . ?
C58 C59 C64 123.6(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C25 C24 C23 117.3(4) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C39 C38 P2 131.2(3) . . ?
C43 C38 P2 110.3(3) . . ?
C43 C38 C39 118.2(4) . . ?
C38 C39 C44 125.2(4) . . ?
C40 C39 C38 119.0(5) . . ?
C40 C39 C44 115.7(4) . . ?
C28 C29 C34 124.3(4) . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 C34 116.4(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C9 C4 Ir1 115.1(3) . . ?
C5 C4 Ir1 124.7(3) . . ?
C5 C4 C9 120.1(3) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 C63 120.2(4) . . ?
C61 C62 H62 119.9 . . ?
C38 C43 H43 119.1 . . ?
C42 C43 C38 121.7(4) . . ?
C42 C43 H43 119.1 . . ?
C43 C42 H42 120.3 . . ?
C41 C42 C43 119.5(5) . . ?
C41 C42 H42 120.3 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(4) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.5(4) . . ?
C52 C51 H51 120.2 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.6(4) . . ?
C31 C32 H32 120.2 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.4(4) . . ?
C62 C61 H61 120.3 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.7(4) . . ?
C53 C52 H52 120.1 . . ?
F45 C44 F46 106.4(4) . . ?
F45 C44 F47 105.1(4) . . ?
F45 C44 C39 115.5(4) . . ?
F46 C44 F47 106.2(4) . . ?
F46 C44 C39 111.9(4) . . ?
F47 C44 C39 111.2(4) . . ?
O26 C21 C22 120.0(3) . . ?
N20 C21 O26 116.9(3) . . ?
N20 C21 C22 123.1(4) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(5) . . ?
C41 C40 H40 119.3 . . ?
Cl4 C91 Cl3 111.9(3) . . ?
Cl4 C91 H91A 109.2 . . ?
Cl4 C91 H91B 109.2 . . ?
Cl3 C91 H91A 109.2 . . ?
Cl3 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
F35 C34 F36 108.3(4) . . ?
F35 C34 F37 106.3(4) . . ?
F35 C34 C29 112.6(4) . . ?
F36 C34 F37 105.9(4) . . ?
F36 C34 C29 112.0(4) . . ?
F37 C34 C29 111.4(4) . . ?
F56 C54 F57 104.9(3) . . ?
F56 C54 C49 111.7(3) . . ?
F57 C54 C49 111.5(3) . . ?
F55 C54 F56 107.2(3) . . ?
F55 C54 F57 106.8(3) . . ?
F55 C54 C49 114.3(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.9 . . ?
Cl2 C90 H90A 108.3 . . ?
Cl2 C90 H90B 108.3 . . ?
Cl1 C90 Cl2 116.1(4) . . ?
Cl1 C90 H90A 108.3 . . ?
Cl1 C90 H90B 108.3 . . ?
H90A C90 H90B 107.4 . . ?
C48 C53 H53 118.9 . . ?
C52 C53 C48 122.2(4) . . ?
C52 C53 H53 118.9 . . ?
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
Ir1 Cl16 2.4774(8) . ?
Ir1 P2 2.2800(8) . ?
Ir1 P3 2.3050(8) . ?
Ir1 N20 2.099(3) . ?
Ir1 C15 2.052(3) . ?
Ir1 C4 2.066(3) . ?
P2 O26 1.645(3) . ?
P2 C28 1.836(4) . ?
P2 C38 1.826(4) . ?
P3 O27 1.670(3) . ?
P3 C48 1.827(4) . ?
P3 C58 1.832(4) . ?
Cl2 C90 1.737(8) . ?
Cl1 C90 1.720(9) . ?
Cl4 C91 1.753(6) . ?
Cl3 C91 1.753(6) . ?
F45 C44 1.324(6) . ?
O26 C21 1.358(5) . ?
F65 C64 1.336(5) . ?
F56 C54 1.338(5) . ?
F57 C54 1.348(5) . ?
F66 C64 1.338(5) . ?
F35 C34 1.333(6) . ?
F36 C34 1.336(6) . ?
O27 C25 1.348(5) . ?
F46 C44 1.334(6) . ?
F67 C64 1.335(5) . ?
F47 C44 1.349(6) . ?
F55 C54 1.318(5) . ?
F37 C34 1.347(5) . ?
N20 C25 1.345(5) . ?
N20 C21 1.345(5) . ?
C28 C33 1.391(6) . ?
C28 C29 1.414(5) . ?
C25 C24 1.383(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.389(6) . ?
C50 C51 1.393(6) . ?
C49 C48 1.425(5) . ?
C49 C54 1.512(5) . ?
C9 C10 1.470(5) . ?
C9 C4 1.402(5) . ?
C9 C8 1.389(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C22 C21 1.385(6) . ?
C48 C53 1.397(5) . ?
C15 C14 1.411(5) . ?
C15 C10 1.416(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(6) . ?
C13 C12 1.393(6) . ?
C64 C59 1.489(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.394(6) . ?
C60 H60 0.9500 . ?
C60 C59 1.393(6) . ?
C60 C61 1.382(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.391(6) . ?
C30 C31 1.382(7) . ?
C14 H14 0.9500 . ?
C58 C63 1.399(6) . ?
C58 C59 1.411(6) . ?
C10 C11 1.399(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(6) . ?
C63 H63 0.9500 . ?
C63 C62 1.390(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(6) . ?
C24 H24 0.9500 . ?
C38 C39 1.416(6) . ?
C38 C43 1.395(6) . ?
C39 C44 1.511(7) . ?
C39 C40 1.398(6) . ?
C29 C34 1.504(6) . ?
C11 H11 0.9500 . ?
C4 C5 1.396(5) . ?
C62 H62 0.9500 . ?
C62 C61 1.374(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.386(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.378(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(6) . ?
C7 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(6) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C31 H31 0.9500 . ?
C61 H61 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.391(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C41 H41 0.9500 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C53 H53 0.9500 . ?
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
Ir1 P2 O26 C21 9.2(3) . . . . ?
Ir1 P2 C28 C33 40.4(3) . . . . ?
Ir1 P2 C28 C29 -138.8(3) . . . . ?
Ir1 P2 C38 C39 93.3(4) . . . . ?
Ir1 P2 C38 C43 -79.7(3) . . . . ?
Ir1 P3 O27 C25 16.7(3) . . . . ?
Ir1 P3 C48 C49 165.9(3) . . . . ?
Ir1 P3 C48 C53 -15.1(3) . . . . ?
Ir1 P3 C58 C63 -90.8(3) . . . . ?
Ir1 P3 C58 C59 90.9(3) . . . . ?
Ir1 N20 C25 O27 -7.3(4) . . . . ?
Ir1 N20 C25 C24 171.4(3) . . . . ?
Ir1 N20 C21 O26 7.5(4) . . . . ?
Ir1 N20 C21 C22 -171.9(3) . . . . ?
Ir1 C15 C14 C13 -176.8(3) . . . . ?
Ir1 C15 C10 C9 -4.5(4) . . . . ?
Ir1 C15 C10 C11 176.4(3) . . . . ?
Ir1 C4 C5 C6 172.7(3) . . . . ?
P2 O26 C21 N20 -11.4(4) . . . . ?
P2 O26 C21 C22 168.0(3) . . . . ?
P2 C28 C33 C32 179.6(3) . . . . ?
P2 C28 C29 C30 178.6(3) . . . . ?
P2 C28 C29 C34 -0.1(6) . . . . ?
P2 C38 C39 C44 9.4(6) . . . . ?
P2 C38 C39 C40 -174.4(3) . . . . ?
P2 C38 C43 C42 176.4(3) . . . . ?
P3 O27 C25 N20 -8.2(4) . . . . ?
P3 O27 C25 C24 173.0(3) . . . . ?
P3 C48 C53 C52 -178.8(3) . . . . ?
P3 C58 C63 C62 -176.2(3) . . . . ?
P3 C58 C59 C64 -3.5(5) . . . . ?
P3 C58 C59 C60 174.6(3) . . . . ?
O26 P2 C28 C33 153.8(3) . . . . ?
O26 P2 C28 C29 -25.4(4) . . . . ?
O26 P2 C38 C39 -22.0(4) . . . . ?
O26 P2 C38 C43 165.0(3) . . . . ?
F65 C64 C59 C60 160.5(4) . . . . ?
F65 C64 C59 C58 -21.3(5) . . . . ?
F66 C64 C59 C60 40.5(5) . . . . ?
F66 C64 C59 C58 -141.3(4) . . . . ?
O27 P3 C48 C49 55.7(4) . . . . ?
O27 P3 C48 C53 -125.3(3) . . . . ?
O27 P3 C58 C63 17.4(3) . . . . ?
O27 P3 C58 C59 -160.9(3) . . . . ?
O27 C25 C24 C23 178.0(3) . . . . ?
F67 C64 C59 C60 -79.4(5) . . . . ?
F67 C64 C59 C58 98.8(4) . . . . ?
N20 C25 C24 C23 -0.6(6) . . . . ?
C28 P2 O26 C21 -116.1(3) . . . . ?
C28 P2 C38 C39 -130.4(4) . . . . ?
C28 P2 C38 C43 56.7(3) . . . . ?
C28 C33 C32 C31 1.8(6) . . . . ?
C28 C29 C34 F35 74.5(5) . . . . ?
C28 C29 C34 F36 -47.8(5) . . . . ?
C28 C29 C34 F37 -166.3(4) . . . . ?
C25 N20 C21 O26 176.9(3) . . . . ?
C25 N20 C21 C22 -2.4(5) . . . . ?
C50 C49 C48 P3 179.1(3) . . . . ?
C50 C49 C48 C53 0.2(5) . . . . ?
C50 C49 C54 F56 14.7(5) . . . . ?
C50 C49 C54 F57 -102.2(4) . . . . ?
C50 C49 C54 F55 136.6(4) . . . . ?
C50 C51 C52 C53 0.6(6) . . . . ?
C49 C50 C51 C52 -0.1(6) . . . . ?
C49 C48 C53 C52 0.3(6) . . . . ?
C9 C10 C11 C12 -178.2(4) . . . . ?
C9 C4 C5 C6 -4.4(5) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C48 P3 O27 C25 144.4(3) . . . . ?
C48 P3 C58 C63 121.1(3) . . . . ?
C48 P3 C58 C59 -57.2(4) . . . . ?
C48 C49 C54 F56 -167.6(3) . . . . ?
C48 C49 C54 F57 75.5(5) . . . . ?
C48 C49 C54 F55 -45.7(5) . . . . ?
C15 C10 C11 C12 0.7(6) . . . . ?
C13 C12 C11 C10 0.2(6) . . . . ?
C33 C28 C29 C30 -0.6(6) . . . . ?
C33 C28 C29 C34 -179.2(4) . . . . ?
C33 C32 C31 C30 -0.9(6) . . . . ?
C30 C29 C34 F35 -104.2(4) . . . . ?
C30 C29 C34 F36 133.5(4) . . . . ?
C30 C29 C34 F37 15.1(6) . . . . ?
C14 C15 C10 C9 178.1(3) . . . . ?
C14 C15 C10 C11 -0.9(5) . . . . ?
C14 C13 C12 C11 -0.9(6) . . . . ?
C58 P3 O27 C25 -107.5(3) . . . . ?
C58 P3 C48 C49 -47.1(4) . . . . ?
C58 P3 C48 C53 131.9(3) . . . . ?
C58 C63 C62 C61 0.7(7) . . . . ?
C10 C9 C4 Ir1 6.1(4) . . . . ?
C10 C9 C4 C5 -176.6(3) . . . . ?
C10 C9 C8 C7 179.4(3) . . . . ?
C10 C15 C14 C13 0.2(5) . . . . ?
C23 C22 C21 O26 -177.6(3) . . . . ?
C23 C22 C21 N20 1.8(6) . . . . ?
C63 C58 C59 C64 178.2(4) . . . . ?
C63 C58 C59 C60 -3.7(5) . . . . ?
C63 C62 C61 C60 -2.1(7) . . . . ?
C59 C60 C61 C62 0.5(7) . . . . ?
C59 C58 C63 C62 2.2(6) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C38 P2 O26 C21 135.1(3) . . . . ?
C38 P2 C28 C33 -95.6(3) . . . . ?
C38 P2 C28 C29 85.2(4) . . . . ?
C38 C39 C44 F45 -46.7(6) . . . . ?
C38 C39 C44 F46 -168.6(4) . . . . ?
C38 C39 C44 F47 72.9(5) . . . . ?
C38 C39 C40 C41 0.4(7) . . . . ?
C38 C43 C42 C41 -1.3(6) . . . . ?
C39 C38 C43 C42 2.4(6) . . . . ?
C39 C40 C41 C42 0.8(7) . . . . ?
C29 C28 C33 C32 -1.1(6) . . . . ?
C29 C30 C31 C32 -0.8(6) . . . . ?
C4 C9 C10 C15 -1.1(4) . . . . ?
C4 C9 C10 C11 178.0(3) . . . . ?
C4 C9 C8 C7 -0.2(5) . . . . ?
C4 C5 C6 C7 2.9(6) . . . . ?
C43 C38 C39 C44 -178.1(4) . . . . ?
C43 C38 C39 C40 -2.0(6) . . . . ?
C43 C42 C41 C40 -0.4(7) . . . . ?
C51 C50 C49 C48 -0.3(6) . . . . ?
C51 C50 C49 C54 177.5(4) . . . . ?
C51 C52 C53 C48 -0.7(6) . . . . ?
C8 C9 C10 C15 179.3(3) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C8 C9 C4 Ir1 -174.3(3) . . . . ?
C8 C9 C4 C5 3.1(5) . . . . ?
C8 C7 C6 C5 0.0(6) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C31 C30 C29 C28 1.6(6) . . . . ?
C31 C30 C29 C34 -179.7(4) . . . . ?
C61 C60 C59 C64 -179.3(4) . . . . ?
C61 C60 C59 C58 2.4(6) . . . . ?
C44 C39 C40 C41 176.9(4) . . . . ?
C21 N20 C25 O27 -176.9(3) . . . . ?
C21 N20 C25 C24 1.8(5) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C40 C39 C44 F45 137.0(4) . . . . ?
C40 C39 C44 F46 15.2(6) . . . . ?
C40 C39 C44 F47 -103.4(5) . . . . ?
C54 C49 C48 P3 1.5(6) . . . . ?
C54 C49 C48 C53 -177.5(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
-0.4128 -7.8453 2.0790 0.0356 0.0001 0.9994
5.3142 -6.1781 0.5053 0.7340 -0.1837 0.6539
7.3448 1.4632 -1.8465 0.9032 -0.2368 -0.3580
-0.8538 7.9282 -1.8458 -0.1951 0.0413 -0.9799
-6.5193 -3.4910 2.1968 -0.7773 0.2064 0.5943
-0.5459 -7.4276 6.4469 0.1150 0.4121 0.9039
-0.0980 -0.3363 -10.3834 -0.2460 -0.9571 0.1531
0.0997 0.3581 10.3732 0.2458 0.9567 -0.1559
