#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:04:58 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517699.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_4517699
loop_
_publ_author_name
'Fast, Caleb D.'
'Jones, Caleb A. H.'
'Schley, Nathan D.'
_publ_section_title
;
 Selectivity and Mechanism of Iridium-Catalyzed Cyclohexyl Methyl Ether
 Cleavage
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              6450
_journal_page_last               6456
_journal_paper_doi               10.1021/acscatal.0c01718
_journal_year                    2020
_chemical_formula_moiety         'C42 H49 Ir P2 Si'
_chemical_formula_sum            'C42 H49 Ir P2 Si'
_chemical_formula_weight         836.04
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1277(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.88006(7)
_cell_length_b                   21.74657(12)
_cell_length_c                   14.12314(9)
_cell_measurement_reflns_used    29456
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      73.3070
_cell_measurement_theta_min      3.7380
_cell_volume                     3620.52(4)
_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      99.97(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 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -54.00  30.00   1.00    1.00    --  -37.09  57.00 -90.00   84
  2  ω    -56.00  32.00   1.00    1.00    --  -37.09  38.00 -90.00   88
  3  ω   -108.00  -8.00   1.00    1.00    --  -37.09 -19.00  90.00  100
  4  ω     23.00  90.00   1.00    1.00    --   37.09-125.00 -30.00   67
  5  ω      1.00  76.00   1.00    1.00    --   37.09 -99.00 -30.00   75
  6  ω    -32.00  56.00   1.00    1.00    --   37.09 -38.00   0.00   88
  7  ω    -30.00  54.00   1.00    1.00    --   37.09 -57.00  30.00   84
  8  ω     42.00 109.00   1.00    2.83    --  111.00 -94.00-120.00   67
  9  ω     93.00 178.00   1.00    2.83    --  111.00  61.00 -30.00   85
 10  ω    100.00 178.00   1.00    2.83    --  111.00 111.00 -60.00   78
 11  ω    100.00 178.00   1.00    2.83    --  111.00 111.00  90.00   78
 12  ω    100.00 178.00   1.00    2.83    --  111.00 111.00-120.00   78
 13  ω     42.00 109.00   1.00    2.83    --  111.00 -94.00 150.00   67
 14  ω     41.00 132.00   1.00    2.83    --  111.00 -30.00 -60.00   91
 15  ω     43.00 128.00   1.00    2.83    --  111.00 -45.00-150.00   85
 16  ω     44.00 129.00   1.00    2.83    --  111.00 -61.00-180.00   85
 17  ω     94.00 178.00   1.00    2.83    --  111.00  45.00 -90.00   84
 18  ω   -105.00 -10.00   1.00    1.00    --  -37.09 -77.00-120.00   95
 19  ω    -54.00  30.00   1.00    1.00    --  -37.09  57.00-180.00   84
 20  ω   -104.00 -20.00   1.00    1.00    --  -37.09 -57.00 -60.00   84
 21  ω    -90.00  -2.00   1.00    1.00    --  -37.09 125.00  60.00   88
 22  ω   -105.00 -10.00   1.00    1.00    --  -37.09 -77.00 120.00   95
 23  ω   -104.00 -20.00   1.00    1.00    --  -37.09 -57.00  30.00   84
 24  ω     73.00 178.00   1.00    2.83    --  111.00  15.00  90.00  105
 25  ω     94.00 170.00   1.00    2.83    --  111.00  45.00 -60.00   76
 26  ω     84.00 178.00   1.00    2.83    --  111.00  77.00-150.00   94
 27  ω     94.00 178.00   1.00    2.83    --  111.00  45.00 120.00   84
 28  ω     90.00 178.00   1.00    2.83    --  111.00  30.00  30.00   88
 29  ω     42.00 109.00   1.00    2.83    --  111.00 -94.00  30.00   67
 30  ω     73.00 178.00   1.00    2.83    --  111.00  15.00-150.00  105
;
_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      0.0986111000
_diffrn_orient_matrix_UB_12      0.0026895000
_diffrn_orient_matrix_UB_13      -0.0612363000
_diffrn_orient_matrix_UB_21      0.0388023000
_diffrn_orient_matrix_UB_22      -0.0644906000
_diffrn_orient_matrix_UB_23      0.0356420000
_diffrn_orient_matrix_UB_31      -0.0765390000
_diffrn_orient_matrix_UB_32      -0.0292273000
_diffrn_orient_matrix_UB_33      -0.0839703000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42723
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.483
_diffrn_reflns_theta_min         3.752
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.500
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.397
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7235
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0211P)²+3.9820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7031
_reflns_number_total             7235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c01718_si_002.cif
_cod_data_source_block           20a
_cod_depositor_comments
'Adding full bibliography for 4517689--4517702.cif.'
_cod_database_code               4517699
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C42H49IrP2Si
_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 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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. Restrained distances
 Ir1-H1 \\sim Ir1-H \\sim Ir1-HB \\sim Ir1-HA
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C)
;
_olex2_date_sample_data_collection 2019-02-05
_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 1.507
_oxdiff_exptl_absorpt_empirical_full_min 0.778
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
Ir1 Ir 0.80220(2) 0.66733(2) 0.72964(2) 0.01215(3) Uani 1 1 d D . . . .
H H 0.853(2) 0.6049(10) 0.753(2) 0.029(7) Uiso 1 1 d D . . . .
H1 H 0.701(2) 0.6565(16) 0.661(2) 0.054(11) Uiso 1 1 d D . . . .
HA H 0.882(2) 0.6754(12) 0.6560(17) 0.022(7) Uiso 1 1 d D . . . .
HB H 0.901(2) 0.6883(13) 0.7998(18) 0.026(7) Uiso 1 1 d D . . . .
P1 P 0.71369(4) 0.65131(2) 0.86623(4) 0.01229(10) Uani 1 1 d . . . . .
P2 P 0.76021(4) 0.77015(2) 0.69455(4) 0.01241(10) Uani 1 1 d . . . . .
Si1 Si 0.78548(5) 0.59073(3) 0.60490(4) 0.01555(11) Uani 1 1 d . . . . .
C1 C 0.78698(17) 0.59478(9) 0.94929(15) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.79530(19) 0.53446(10) 0.91638(16) 0.0187(4) Uani 1 1 d . . . . .
H2 H 0.767902 0.524848 0.853573 0.022 Uiso 1 1 calc R . . . .
C3 C 0.84404(19) 0.48899(10) 0.97668(17) 0.0222(5) Uani 1 1 d . . . . .
H3 H 0.847824 0.448884 0.954434 0.027 Uiso 1 1 calc R . . . .
C4 C 0.88731(19) 0.50279(11) 1.07011(17) 0.0225(5) Uani 1 1 d . . . . .
H4 H 0.920717 0.472223 1.110239 0.027 Uiso 1 1 calc R . . . .
C5 C 0.8803(2) 0.56228(11) 1.10291(17) 0.0245(5) Uani 1 1 d . . . . .
H5 H 0.909595 0.571822 1.165321 0.029 Uiso 1 1 calc R . . . .
C6 C 0.8296(2) 0.60827(10) 1.04304(16) 0.0211(4) Uani 1 1 d . . . . .
H6 H 0.824409 0.648107 1.066059 0.025 Uiso 1 1 calc R . . . .
C7 C 0.57034(17) 0.61767(9) 0.85426(15) 0.0155(4) Uani 1 1 d . . . . .
C8 C 0.50596(18) 0.61378(10) 0.76510(16) 0.0178(4) Uani 1 1 d . . . . .
H8 H 0.533755 0.630581 0.712064 0.021 Uiso 1 1 calc R . . . .
C9 C 0.40042(19) 0.58501(10) 0.75446(17) 0.0213(4) Uani 1 1 d . . . . .
H9 H 0.358766 0.582118 0.694364 0.026 Uiso 1 1 calc R . . . .
C10 C 0.35732(18) 0.56067(10) 0.83323(18) 0.0218(5) Uani 1 1 d . . . . .
H10 H 0.286383 0.541962 0.826300 0.026 Uiso 1 1 calc R . . . .
C11 C 0.42067(19) 0.56438(10) 0.92258(17) 0.0212(4) Uani 1 1 d . . . . .
H11 H 0.391883 0.548224 0.975610 0.025 Uiso 1 1 calc R . . . .
C12 C 0.52655(18) 0.59203(10) 0.93305(16) 0.0179(4) Uani 1 1 d . . . . .
H12 H 0.568961 0.593595 0.992952 0.021 Uiso 1 1 calc R . . . .
C13 C 0.70662(18) 0.71774(9) 0.94545(14) 0.0147(4) Uani 1 1 d . . . . .
C14 C 0.61152(19) 0.73213(10) 0.98911(16) 0.0187(4) Uani 1 1 d . . . . .
H14 H 0.545465 0.709203 0.975177 0.022 Uiso 1 1 calc R . . . .
C15 C 0.6145(2) 0.78078(10) 1.05377(17) 0.0230(5) Uani 1 1 d . . . . .
H15 H 0.550216 0.790125 1.082475 0.028 Uiso 1 1 calc R . . . .
C16 C 0.7120(2) 0.81517(11) 1.07551(17) 0.0226(5) Uani 1 1 d . . . . .
H16 H 0.713653 0.847255 1.119203 0.027 Uiso 1 1 calc R . . . .
C17 C 0.80737(19) 0.80162(10) 1.03184(16) 0.0204(4) Uani 1 1 d . . . . .
H17 H 0.873096 0.824759 1.046304 0.024 Uiso 1 1 calc R . . . .
C18 C 0.80523(18) 0.75372(10) 0.96668(15) 0.0176(4) Uani 1 1 d . . . . .
H18 H 0.869099 0.745327 0.936920 0.021 Uiso 1 1 calc R . . . .
C19 C 0.64295(18) 0.80386(9) 0.74898(15) 0.0158(4) Uani 1 1 d . . . . .
C20 C 0.53555(18) 0.77766(10) 0.72505(16) 0.0191(4) Uani 1 1 d . . . . .
H20 H 0.527146 0.744017 0.684128 0.023 Uiso 1 1 calc R . . . .
C21 C 0.4419(2) 0.80124(11) 0.76156(17) 0.0246(5) Uani 1 1 d . . . . .
H21 H 0.370545 0.784399 0.743388 0.029 Uiso 1 1 calc R . . . .
C22 C 0.4543(2) 0.85013(12) 0.82546(18) 0.0271(5) Uani 1 1 d . . . . .
H22 H 0.391425 0.865864 0.850402 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5608(2) 0.87535(11) 0.85188(17) 0.0245(5) Uani 1 1 d . . . . .
H23 H 0.569565 0.907472 0.895659 0.029 Uiso 1 1 calc R . . . .
C24 C 0.65442(19) 0.85281(10) 0.81320(16) 0.0190(4) Uani 1 1 d . . . . .
H24 H 0.725326 0.870493 0.830239 0.023 Uiso 1 1 calc R . . . .
C25 C 0.87931(18) 0.82440(9) 0.71530(15) 0.0148(4) Uani 1 1 d . . . . .
C26 C 0.86353(19) 0.88690(10) 0.69218(16) 0.0184(4) Uani 1 1 d . . . . .
H26 H 0.790754 0.901905 0.673993 0.022 Uiso 1 1 calc R . . . .
C27 C 0.9556(2) 0.92635(10) 0.69628(16) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.944141 0.967907 0.682829 0.026 Uiso 1 1 calc R . . . .
C28 C 1.0647(2) 0.90420(11) 0.72031(18) 0.0254(5) Uani 1 1 d . . . . .
H28 H 1.126423 0.930589 0.721627 0.030 Uiso 1 1 calc R . . . .
C29 C 1.0813(2) 0.84264(11) 0.74234(19) 0.0263(5) Uani 1 1 d . . . . .
H29 H 1.154527 0.827612 0.758300 0.032 Uiso 1 1 calc R . . . .
C30 C 0.98889(19) 0.80304(10) 0.74072(17) 0.0208(4) Uani 1 1 d . . . . .
H30 H 1.000799 0.761885 0.756847 0.025 Uiso 1 1 calc R . . . .
C31 C 0.71897(18) 0.78794(9) 0.56745(15) 0.0147(4) Uani 1 1 d . . . . .
C32 C 0.62069(19) 0.81938(10) 0.53259(16) 0.0189(4) Uani 1 1 d . . . . .
H32 H 0.569093 0.830550 0.573954 0.023 Uiso 1 1 calc R . . . .
C33 C 0.5988(2) 0.83431(10) 0.43605(17) 0.0227(5) Uani 1 1 d . . . . .
H33 H 0.532077 0.854634 0.413200 0.027 Uiso 1 1 calc R . . . .
C34 C 0.6755(2) 0.81915(11) 0.37436(17) 0.0241(5) Uani 1 1 d . . . . .
H34 H 0.660574 0.829017 0.309956 0.029 Uiso 1 1 calc R . . . .
C35 C 0.7746(2) 0.78926(11) 0.40849(17) 0.0252(5) Uani 1 1 d . . . . .
H35 H 0.827437 0.779887 0.367249 0.030 Uiso 1 1 calc R . . . .
C36 C 0.7960(2) 0.77310(10) 0.50403(16) 0.0208(4) Uani 1 1 d . . . . .
H36 H 0.862364 0.752147 0.526053 0.025 Uiso 1 1 calc R . . . .
C37 C 0.93004(19) 0.56524(11) 0.57528(16) 0.0216(5) Uani 1 1 d . . . . .
H37A H 0.918666 0.530640 0.531808 0.026 Uiso 1 1 calc R . . . .
H37B H 0.961522 0.598503 0.541099 0.026 Uiso 1 1 calc R . . . .
C38 C 1.0187(2) 0.54658(11) 0.65811(18) 0.0265(5) Uani 1 1 d . . . . .
H38A H 1.084638 0.530719 0.633424 0.040 Uiso 1 1 calc GR . . . .
H38B H 0.987683 0.515487 0.695568 0.040 Uiso 1 1 calc GR . . . .
H38C H 1.039523 0.581831 0.697339 0.040 Uiso 1 1 calc GR . . . .
C39 C 0.7114(2) 0.51783(10) 0.63776(17) 0.0220(5) Uani 1 1 d . . . . .
H39A H 0.761785 0.495818 0.685461 0.026 Uiso 1 1 calc R . . . .
H39B H 0.644556 0.529285 0.666713 0.026 Uiso 1 1 calc R . . . .
C40 C 0.6753(2) 0.47412(11) 0.5544(2) 0.0308(5) Uani 1 1 d . . . . .
H40A H 0.622073 0.494561 0.508190 0.046 Uiso 1 1 calc GR . . . .
H40B H 0.640439 0.438238 0.577671 0.046 Uiso 1 1 calc GR . . . .
H40C H 0.740737 0.462159 0.525244 0.046 Uiso 1 1 calc GR . . . .
C41 C 0.70821(19) 0.61606(11) 0.48607(16) 0.0218(4) Uani 1 1 d . . . . .
H41A H 0.747682 0.651112 0.463382 0.026 Uiso 1 1 calc R . . . .
H41B H 0.711278 0.583008 0.440347 0.026 Uiso 1 1 calc R . . . .
C42 C 0.5837(2) 0.63369(11) 0.48924(17) 0.0250(5) Uani 1 1 d . . . . .
H42A H 0.545971 0.637363 0.425347 0.038 Uiso 1 1 calc GR . . . .
H42B H 0.580092 0.672264 0.521763 0.038 Uiso 1 1 calc GR . . . .
H42C H 0.547250 0.602463 0.522599 0.038 Uiso 1 1 calc GR . . . .
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'
Ir Ir -4.7710 6.5667 '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'
Si Si 0.2541 0.3302 '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 14 0 0.0574
0 -14 0 0.0504
-4 0 -7 0.0713
4 0 7 0.0573
-6 -1 6 0.0121
6 1 -6 0.0111
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
H Ir1 H1 105.8(17) . . ?
H Ir1 HA 89.1(15) . . ?
H Ir1 HB 82.7(15) . . ?
H1 Ir1 HA 95.6(18) . . ?
H1 Ir1 HB 171.5(17) . . ?
HA Ir1 HB 85.0(15) . . ?
P1 Ir1 H 84.0(11) . . ?
P1 Ir1 H1 96.2(15) . . ?
P1 Ir1 HA 167.6(11) . . ?
P1 Ir1 HB 83.9(11) . . ?
P1 Ir1 Si1 119.679(18) . . ?
P2 Ir1 H 168.8(11) . . ?
P2 Ir1 H1 83.0(14) . . ?
P2 Ir1 HA 83.0(10) . . ?
P2 Ir1 HB 88.7(11) . . ?
P2 Ir1 P1 102.261(18) . . ?
P2 Ir1 Si1 120.699(19) . . ?
Si1 Ir1 H 62.0(11) . . ?
Si1 Ir1 H1 54.5(14) . . ?
Si1 Ir1 HA 65.1(10) . . ?
Si1 Ir1 HB 132.5(11) . . ?
C1 P1 Ir1 113.58(7) . . ?
C1 P1 C7 98.75(9) . . ?
C7 P1 Ir1 119.30(7) . . ?
C13 P1 Ir1 116.45(7) . . ?
C13 P1 C1 101.00(9) . . ?
C13 P1 C7 104.89(9) . . ?
C19 P2 Ir1 116.74(7) . . ?
C19 P2 C25 106.71(10) . . ?
C19 P2 C31 101.61(10) . . ?
C25 P2 Ir1 116.21(7) . . ?
C25 P2 C31 97.30(9) . . ?
C31 P2 Ir1 115.64(7) . . ?
Ir1 Si1 H1 37.2(6) . . ?
C37 Si1 Ir1 111.54(7) . . ?
C37 Si1 H1 145.0(8) . . ?
C39 Si1 Ir1 113.35(7) . . ?
C39 Si1 H1 103.6(10) . . ?
C39 Si1 C37 105.62(10) . . ?
C41 Si1 Ir1 115.67(7) . . ?
C41 Si1 H1 86.1(8) . . ?
C41 Si1 C37 104.00(10) . . ?
C41 Si1 C39 105.74(11) . . ?
C2 C1 P1 117.48(16) . . ?
C6 C1 P1 123.63(17) . . ?
C6 C1 C2 118.8(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.3(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 120.34(16) . . ?
C8 C7 C12 118.5(2) . . ?
C12 C7 P1 121.01(17) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 P1 123.32(16) . . ?
C14 C13 C18 118.75(19) . . ?
C18 C13 P1 117.83(15) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 P2 117.07(16) . . ?
C24 C19 P2 124.21(17) . . ?
C24 C19 C20 118.7(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 P2 120.41(16) . . ?
C30 C25 P2 120.38(16) . . ?
C30 C25 C26 118.6(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.7(2) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P2 123.98(16) . . ?
C32 C31 C36 118.4(2) . . ?
C36 C31 P2 117.42(16) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(2) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(2) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(2) . . ?
C35 C36 H36 119.7 . . ?
Si1 C37 H37A 107.9 . . ?
Si1 C37 H37B 107.9 . . ?
H37A C37 H37B 107.2 . . ?
C38 C37 Si1 117.70(16) . . ?
C38 C37 H37A 107.9 . . ?
C38 C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 108.5 . . ?
Si1 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 Si1 115.12(17) . . ?
C40 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 108.7 . . ?
Si1 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 Si1 114.23(16) . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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
Ir1 H 1.504(19) . ?
Ir1 H1 1.46(2) . ?
Ir1 HA 1.505(19) . ?
Ir1 HB 1.506(19) . ?
Ir1 P1 2.3349(5) . ?
Ir1 P2 2.3308(5) . ?
Ir1 Si1 2.4147(6) . ?
P1 C1 1.842(2) . ?
P1 C7 1.842(2) . ?
P1 C13 1.836(2) . ?
P2 C19 1.826(2) . ?
P2 C25 1.838(2) . ?
P2 C31 1.842(2) . ?
Si1 H1 1.97(4) . ?
Si1 C37 1.900(2) . ?
Si1 C39 1.898(2) . ?
Si1 C41 1.892(2) . ?
C1 C2 1.399(3) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(3) . ?
C7 C12 1.401(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(3) . ?
C13 C18 1.410(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(3) . ?
C19 C24 1.394(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.405(3) . ?
C25 C30 1.387(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.394(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(3) . ?
C31 C36 1.396(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.529(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.532(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.534(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
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
-0.0000 14.0000 0.0000 0.0377 -0.9029 -0.4092
0.0000 -14.0000 -0.0000 -0.0377 0.9029 0.4092
-4.0000 -0.0000 -7.0000 0.0342 -0.4047 0.8940
4.0000 0.0000 7.0000 -0.0342 0.4047 -0.8940
-6.0000 -0.9997 6.0000 -0.9618 0.0455 -0.0154
6.0000 0.9997 -6.0000 0.9618 -0.0455 0.0154
