#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:04:58 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517692.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_4517692
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         'C56 H48 F18 Ir P2, C32 H12 B F24'
_chemical_formula_sum            'C88 H60 B F42 Ir P2'
_chemical_formula_weight         2180.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.7800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0737(2)
_cell_length_b                   23.7759(3)
_cell_length_c                   28.1916(4)
_cell_measurement_reflns_used    24300
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.2200
_cell_measurement_theta_min      3.1640
_cell_volume                     8635.7(2)
_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 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    3.00    --  -37.50  77.00  30.00   94
  2  ω    -54.00  30.00   1.00    3.00    --  -37.50  57.00  90.00   84
  3  ω    -64.00  30.00   1.00    3.00    --  -37.50  77.00 -30.00   94
  4  ω   -105.00 -21.00   1.00    3.00    --  -37.50 -57.00-180.00   84
  5  ω    -54.00  30.00   1.00    3.00    --  -37.50  57.00-150.00   84
  6  ω     23.00  91.00   1.00    3.00    --   37.50-125.00 -30.00   68
  7  ω      1.00  76.00   1.00    3.00    --   37.50 -99.00 120.00   75
  8  ω     21.00 105.00   1.00    3.00    --   37.50  57.00   0.00   84
  9  ω      1.00  76.00   1.00    3.00    --   37.50 -99.00 -30.00   75
 10  ω     23.00  91.00   1.00    3.00    --   37.50-125.00 -60.00   68
 11  ω     19.00 107.00   1.00    3.00    --   37.50  38.00  90.00   88
 12  ω    -30.00  54.00   1.00    3.00    --   37.50 -57.00-150.00   84
 13  ω      1.00  76.00   1.00    3.00    --   37.50 -99.00  30.00   75
 14  ω     93.00 178.00   1.00   14.00    --  111.00  61.00  30.00   85
 15  ω     93.00 178.00   1.00   14.00    --  111.00  61.00 -60.00   85
 16  ω     42.00 109.00   1.00   14.00    --  111.00 -94.00  60.00   67
 17  ω     42.00 109.00   1.00   14.00    --  111.00 -94.00 -60.00   67
 18  ω     43.00 128.00   1.00   14.00    --  111.00 -45.00-150.00   85
 19  ω    112.00 148.00   1.00   14.00    --  111.00  45.00   0.00   36
 20  ω     50.00 102.00   1.00   14.00    --  111.00-111.00 -90.00   52
 21  ω     41.00 116.00   1.00   14.00    --  111.00-111.00   0.00   75
 22  ω     45.00 124.00   1.00   14.00    --  111.00 -61.00 -30.00   79
 23  ω     94.00 138.00   1.00   14.00    --  111.00  61.00  60.00   44
 24  ω     57.00 132.00   1.00   14.00    --  111.00 -30.00 -90.00   75
;
_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      0.0200465000
_diffrn_orient_matrix_UB_12      0.0638678000
_diffrn_orient_matrix_UB_13      0.0021834000
_diffrn_orient_matrix_UB_21      0.1165972000
_diffrn_orient_matrix_UB_22      -0.0108382000
_diffrn_orient_matrix_UB_23      0.0171798000
_diffrn_orient_matrix_UB_31      0.0174263000
_diffrn_orient_matrix_UB_32      -0.0008972000
_diffrn_orient_matrix_UB_33      -0.0526844000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            65028
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.348
_diffrn_reflns_theta_min         2.446
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.239
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       plate
_exptl_crystal_F_000             4312
_exptl_crystal_recrystallization_method
'From a saturated ether/pentane solution'
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1356
_refine_ls_number_reflns         17098
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0210P)²+55.6157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14944
_reflns_number_total             17098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c01718_si_002.cif
_cod_data_source_block           1e
_cod_depositor_comments
'Adding full bibliography for 4517689--4517702.cif.'
_cod_database_code               4517692
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C88H60BF42IrP2
_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. Uiso/Uaniso restraints and constraints
H50 \\sim F37 \\sim F37B \\sim F38 \\sim F38B \\sim F39 \\sim F39B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
F31 \\sim F31B \\sim F32 \\sim F32B \\sim F33 \\sim F33B: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
 Sof(F16B)=Sof(F17B)=Sof(F18B)=Sof(H56A)=Sof(H56B)=Sof(H56C)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(2)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
 Sof(F37B)=Sof(F38B)=Sof(F39B)=1-FVAR(4)
 Sof(F37)=Sof(F38)=Sof(F39)=FVAR(4)
 Sof(F31B)=Sof(F32B)=Sof(F33B)=1-FVAR(5)
 Sof(F31)=Sof(F32)=Sof(F33)=FVAR(5)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C14(H14), C18(H18), C20(H20), C22(H22), C26(H26),
 C28(H28), C30(H30), C34(H34), C36(H36), C38(H38), C42(H42), C44(H44), C46(H46),
  C50(H50), C52(H52), C54(H54), C58(H58), C60(H60), C62(H62), C66(H66),
 C68(H68), C70(H70), C74(H74), C76(H76), C78(H78), C82(H82), C84(H84), C86(H86)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C)
;
_olex2_date_sample_data_collection 2018-12-05
_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 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.835
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.60729(2) 0.63575(2) 0.30820(2) 0.01608(6) Uani 1 1 d . . . . .
P1 P 0.60026(9) 0.54912(5) 0.26764(4) 0.0162(2) Uani 1 1 d . . . . .
P2 P 0.43518(9) 0.63440(6) 0.31972(4) 0.0165(2) Uani 1 1 d . . . . .
F1 F 0.9684(4) 0.4344(3) 0.4132(2) 0.105(2) Uani 1 1 d . . . . .
F2 F 0.8133(5) 0.4108(2) 0.41693(16) 0.0740(16) Uani 1 1 d . . . . .
F3 F 0.8600(4) 0.4953(2) 0.42949(16) 0.0684(14) Uani 1 1 d . . . . .
F4 F 0.7132(5) 0.6902(2) 0.1086(2) 0.092(2) Uani 1 1 d . . . . .
F5 F 0.6060(6) 0.72313(18) 0.14891(15) 0.096(2) Uani 1 1 d . . . . .
F6 F 0.5560(5) 0.69370(19) 0.07747(15) 0.0748(17) Uani 1 1 d . . . . .
F7 F 0.1621(4) 0.5054(3) 0.2146(3) 0.0642(19) Uani 0.793(6) 1 d . . P A 6
F7B F 0.4899(15) 0.3715(7) 0.3652(6) 0.033(4) Uani 0.207(6) 1 d . . P A 5
F8 F 0.1765(4) 0.4229(2) 0.1864(2) 0.0525(16) Uani 0.793(6) 1 d . . P A 6
F8B F 0.4753(14) 0.3209(7) 0.2999(7) 0.040(5) Uani 0.207(6) 1 d . . P A 5
F9 F 0.2446(4) 0.4936(3) 0.1566(2) 0.070(2) Uani 0.793(6) 1 d . . P A 6
F9B F 0.3414(14) 0.3417(8) 0.3295(8) 0.045(6) Uani 0.207(6) 1 d . . P A 5
F10 F 0.0096(3) 0.58305(19) 0.24652(19) 0.0597(12) Uani 1 1 d . . . . .
F11 F -0.0277(3) 0.6555(2) 0.20220(15) 0.0528(11) Uani 1 1 d . . . . .
F12 F 0.0210(3) 0.6643(2) 0.27856(16) 0.0608(13) Uani 1 1 d . . . . .
F13 F 0.5515(7) 0.4502(4) 0.4839(3) 0.054(2) Uani 0.534(6) 1 d . . P B 2
F13B F 0.2377(7) 0.4075(4) 0.3776(3) 0.049(3) Uani 0.466(6) 1 d . . P B 1
F14 F 0.6297(5) 0.4437(3) 0.4243(2) 0.043(2) Uani 0.534(6) 1 d . . P B 2
F14B F 0.1546(7) 0.4750(4) 0.3386(4) 0.058(3) Uani 0.466(6) 1 d . . P B 1
F15 F 0.6440(8) 0.5190(3) 0.4664(4) 0.068(3) Uani 0.534(6) 1 d . . P B 2
F15B F 0.1773(7) 0.4729(5) 0.4159(4) 0.061(3) Uani 0.466(6) 1 d . . P B 1
F16 F 0.2651(5) 0.8407(2) 0.2822(2) 0.0432(15) Uani 0.705(6) 1 d . . P C 4
F16B F 0.4352(10) 0.7367(9) 0.5135(5) 0.069(6) Uani 0.295(6) 1 d . . P C 3
F17 F 0.4221(4) 0.8645(3) 0.3107(3) 0.0520(17) Uani 0.705(6) 1 d . . P C 4
F17B F 0.2734(10) 0.7544(7) 0.4955(5) 0.049(4) Uani 0.295(6) 1 d . . P C 3
F18 F 0.2976(5) 0.8886(2) 0.3474(2) 0.0433(15) Uani 0.705(6) 1 d . . P C 4
F18B F 0.3257(14) 0.6699(7) 0.4954(5) 0.064(5) Uani 0.295(6) 1 d . . P C 3
C1 C 0.6371(4) 0.7167(2) 0.34948(19) 0.0208(11) Uani 1 1 d . . . . .
H1 H 0.583352 0.726847 0.368302 0.025 Uiso 1 1 calc R . . . .
C2 C 0.6109(4) 0.7267(2) 0.30121(19) 0.0222(11) Uani 1 1 d . . . . .
H2 H 0.542258 0.743813 0.291852 0.027 Uiso 1 1 calc R . . . .
C3 C 0.6889(5) 0.7439(2) 0.2693(2) 0.0274(12) Uani 1 1 d . . . . .
H3A H 0.711685 0.782090 0.277370 0.033 Uiso 1 1 calc R . . . .
H3B H 0.654309 0.743824 0.236012 0.033 Uiso 1 1 calc R . . . .
C4 C 0.7849(5) 0.7054(3) 0.2741(2) 0.0288(13) Uani 1 1 d . . . . .
H4A H 0.807629 0.703374 0.243126 0.035 Uiso 1 1 calc R . . . .
H4B H 0.840561 0.722313 0.296735 0.035 Uiso 1 1 calc R . . . .
C5 C 0.7668(4) 0.6461(2) 0.29076(19) 0.0225(11) Uani 1 1 d . . . . .
H5 H 0.785949 0.616830 0.269451 0.027 Uiso 1 1 calc R . . . .
C6 C 0.7745(4) 0.6292(2) 0.33817(18) 0.0214(11) Uani 1 1 d . . . . .
H6 H 0.797977 0.590214 0.343298 0.026 Uiso 1 1 calc R . . . .
C7 C 0.8003(4) 0.6646(3) 0.3826(2) 0.0293(13) Uani 1 1 d . . . . .
H7A H 0.874980 0.669508 0.390200 0.035 Uiso 1 1 calc R . . . .
H7B H 0.778250 0.645135 0.409362 0.035 Uiso 1 1 calc R . . . .
C8 C 0.7484(4) 0.7223(2) 0.3767(2) 0.0263(12) Uani 1 1 d . . . . .
H8A H 0.787536 0.747061 0.359055 0.032 Uiso 1 1 calc R . . . .
H8B H 0.747573 0.738813 0.408098 0.032 Uiso 1 1 calc R . . . .
C9 C 0.7175(4) 0.5062(2) 0.28548(19) 0.0198(10) Uani 1 1 d . . . . .
C10 C 0.7799(4) 0.4891(2) 0.25262(19) 0.0220(11) Uani 1 1 d . . . . .
H10 H 0.760465 0.498016 0.220223 0.026 Uiso 1 1 calc R . . . .
C11 C 0.8705(4) 0.4590(2) 0.2675(2) 0.0245(11) Uani 1 1 d . . . . .
C12 C 0.9007(4) 0.4468(2) 0.3163(2) 0.0278(12) Uani 1 1 d . . . . .
H12 H 0.962214 0.427409 0.326670 0.033 Uiso 1 1 calc R . . . .
C13 C 0.8397(4) 0.4633(2) 0.3494(2) 0.0246(11) Uani 1 1 d . . . . .
C14 C 0.7475(4) 0.4930(2) 0.33405(19) 0.0224(11) Uani 1 1 d . . . . .
H14 H 0.706284 0.503877 0.356251 0.027 Uiso 1 1 calc R . . . .
C15 C 0.9370(5) 0.4399(3) 0.2314(2) 0.0370(15) Uani 1 1 d . . . . .
H15A H 1.006598 0.453361 0.241052 0.056 Uiso 1 1 calc GR . . . .
H15B H 0.908982 0.454592 0.200181 0.056 Uiso 1 1 calc GR . . . .
H15C H 0.937388 0.399522 0.230108 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.8715(5) 0.4505(3) 0.4017(2) 0.0343(14) Uani 1 1 d . . . . .
C17 C 0.5948(4) 0.5623(2) 0.20290(18) 0.0203(10) Uani 1 1 d . . . . .
C18 C 0.5754(4) 0.5180(2) 0.16960(19) 0.0231(11) Uani 1 1 d . . . . .
H18 H 0.565871 0.481902 0.180699 0.028 Uiso 1 1 calc R . . . .
C19 C 0.5700(4) 0.5268(2) 0.1207(2) 0.0252(11) Uani 1 1 d . . . . .
C20 C 0.5839(5) 0.5812(3) 0.1047(2) 0.0305(13) Uani 1 1 d . . . . .
H20 H 0.580285 0.587906 0.071973 0.037 Uiso 1 1 calc R . . . .
C21 C 0.6031(5) 0.6255(3) 0.1371(2) 0.0304(13) Uani 1 1 d . . . . .
C22 C 0.6097(4) 0.6157(2) 0.18651(19) 0.0226(11) Uani 1 1 d . . . . .
H22 H 0.624029 0.645280 0.208231 0.027 Uiso 1 1 calc R . . . .
C23 C 0.5456(6) 0.4791(3) 0.0853(2) 0.0368(15) Uani 1 1 d . . . . .
H23A H 0.500282 0.492327 0.057146 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.512229 0.449309 0.099875 0.055 Uiso 1 1 calc GR . . . .
H23C H 0.608802 0.465391 0.076493 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.6181(6) 0.6836(3) 0.1187(2) 0.0440(18) Uani 1 1 d . . . . .
C25 C 0.4954(4) 0.4972(2) 0.26677(19) 0.0187(10) Uani 1 1 d . . . . .
C26 C 0.5046(4) 0.4517(2) 0.29850(19) 0.0213(11) Uani 1 1 d . . . . .
H26 H 0.565165 0.447261 0.320836 0.026 Uiso 1 1 calc R . . . .
C27 C 0.4241(4) 0.4126(2) 0.2972(2) 0.0264(12) Uani 1 1 d . . . . .
C28 C 0.3345(4) 0.4195(2) 0.2638(2) 0.0293(13) Uani 1 1 d . . . . .
H28 H 0.280378 0.393877 0.262765 0.035 Uiso 1 1 calc R . . . .
C29 C 0.3248(4) 0.4640(2) 0.2320(2) 0.0275(12) Uani 1 1 d . . . . .
C30 C 0.4040(4) 0.5029(2) 0.2336(2) 0.0227(11) Uani 1 1 d . . . . .
H30 H 0.396146 0.533165 0.212329 0.027 Uiso 1 1 calc R . . . .
C31 C 0.4365(5) 0.3624(3) 0.3306(3) 0.0395(15) Uani 1 1 d . . . . .
H31A H 0.454320 0.329874 0.313481 0.059 Uiso 0.793(6) 1 calc GR . P A 6
H31B H 0.372501 0.355612 0.342006 0.059 Uiso 0.793(6) 1 calc GR . P A 6
H31C H 0.490604 0.369731 0.357417 0.059 Uiso 0.793(6) 1 calc GR . P A 6
C32 C 0.2270(5) 0.4718(3) 0.1959(3) 0.0474(18) Uani 1 1 d . . . . .
H32A H 0.210303 0.511055 0.192962 0.071 Uiso 0.207(6) 1 calc GR . P A 7
H32B H 0.171152 0.451848 0.206573 0.071 Uiso 0.207(6) 1 calc GR . P A 7
H32C H 0.237128 0.457319 0.165274 0.071 Uiso 0.207(6) 1 calc GR . P A 7
C33 C 0.3322(4) 0.6367(2) 0.26722(18) 0.0202(10) Uani 1 1 d . . . . .
C34 C 0.3565(4) 0.6400(2) 0.22153(19) 0.0236(11) Uani 1 1 d . . . . .
H34 H 0.425845 0.641424 0.217961 0.028 Uiso 1 1 calc R . . . .
C35 C 0.2799(5) 0.6412(2) 0.1806(2) 0.0293(12) Uani 1 1 d . . . . .
C36 C 0.1761(5) 0.6408(2) 0.1865(2) 0.0312(13) Uani 1 1 d . . . . .
H36 H 0.123775 0.641478 0.159677 0.037 Uiso 1 1 calc R . . . .
C37 C 0.1509(4) 0.6395(2) 0.2323(2) 0.0299(12) Uani 1 1 d . . . . .
C38 C 0.2278(4) 0.6381(2) 0.2728(2) 0.0247(11) Uani 1 1 d . . . . .
H38 H 0.210223 0.637975 0.303454 0.030 Uiso 1 1 calc R . . . .
C39 C 0.3108(5) 0.6427(3) 0.1314(2) 0.0409(16) Uani 1 1 d . . . . .
H39A H 0.363056 0.670946 0.130902 0.061 Uiso 1 1 calc GR . . . .
H39B H 0.251211 0.651376 0.107697 0.061 Uiso 1 1 calc GR . . . .
H39C H 0.337935 0.606649 0.124456 0.061 Uiso 1 1 calc GR . . . .
C40 C 0.0392(5) 0.6361(3) 0.2391(2) 0.0384(15) Uani 1 1 d . . . . .
C41 C 0.4158(4) 0.5717(2) 0.35473(18) 0.0196(10) Uani 1 1 d . . . . .
C42 C 0.3230(4) 0.5414(2) 0.3493(2) 0.0236(11) Uani 1 1 d . . . . .
H42 H 0.266578 0.552563 0.326512 0.028 Uiso 1 1 calc R . . . .
C43 C 0.3150(5) 0.4944(3) 0.3778(2) 0.0331(14) Uani 1 1 d . . . . .
C44 C 0.4003(5) 0.4772(3) 0.4107(2) 0.0338(14) Uani 1 1 d . . . . .
H44 H 0.394867 0.445661 0.429624 0.041 Uiso 1 1 calc R . . . .
C45 C 0.4934(5) 0.5062(2) 0.4161(2) 0.0288(13) Uani 1 1 d . . . . .
C46 C 0.5007(4) 0.5537(2) 0.38818(18) 0.0212(11) Uani 1 1 d . . . . .
H46 H 0.562670 0.573734 0.391831 0.025 Uiso 1 1 calc R . . . .
C47 C 0.2136(6) 0.4629(3) 0.3729(3) 0.051(2) Uani 1 1 d . . . . .
H47A H 0.188568 0.463868 0.403021 0.076 Uiso 0.534(6) 1 calc GR . P B 2
H47B H 0.224214 0.424517 0.364290 0.076 Uiso 0.534(6) 1 calc GR . P B 2
H47C H 0.163615 0.480151 0.348390 0.076 Uiso 0.534(6) 1 calc GR . P B 2
C48 C 0.5867(6) 0.4840(3) 0.4495(2) 0.0435(18) Uani 1 1 d . . . . .
H48A H 0.647494 0.504095 0.444115 0.065 Uiso 0.466(6) 1 calc GR . P B 1
H48B H 0.595080 0.444726 0.443368 0.065 Uiso 0.466(6) 1 calc GR . P B 1
H48C H 0.577212 0.489194 0.482197 0.065 Uiso 0.466(6) 1 calc GR . P B 1
C49 C 0.3927(4) 0.6932(2) 0.3537(2) 0.0226(11) Uani 1 1 d . . . . .
C50 C 0.3870(4) 0.6897(3) 0.4025(2) 0.0262(12) Uani 1 1 d . . . . .
H50 H 0.401017 0.655937 0.418935 0.031 Uiso 1 1 calc R U . . .
C51 C 0.3601(4) 0.7377(3) 0.4268(2) 0.0355(15) Uani 1 1 d . . . . .
C52 C 0.3427(4) 0.7885(3) 0.4022(3) 0.0381(16) Uani 1 1 d . . . . .
H52 H 0.327100 0.820500 0.418614 0.046 Uiso 1 1 calc R . . . .
C53 C 0.3483(4) 0.7920(2) 0.3537(2) 0.0303(13) Uani 1 1 d . . . . .
C54 C 0.3716(4) 0.7437(2) 0.3294(2) 0.0269(12) Uani 1 1 d . . . . .
H54 H 0.372997 0.745472 0.296518 0.032 Uiso 1 1 calc R . . . .
C55 C 0.3504(5) 0.7341(4) 0.4791(2) 0.048(2) Uani 1 1 d . . . . .
H55A H 0.278754 0.737633 0.482315 0.072 Uiso 0.705(6) 1 calc GR . P C 4
H55B H 0.389752 0.763847 0.496560 0.072 Uiso 0.705(6) 1 calc GR . P C 4
H55C H 0.376531 0.698447 0.491849 0.072 Uiso 0.705(6) 1 calc GR . P C 4
C56 C 0.3320(5) 0.8463(3) 0.3265(3) 0.0434(17) Uani 1 1 d . . . . .
H56A H 0.396788 0.858879 0.318573 0.065 Uiso 0.295(6) 1 calc GR . P C 5
H56B H 0.305718 0.874078 0.345978 0.065 Uiso 0.295(6) 1 calc GR . P C 5
H56C H 0.282952 0.840626 0.297408 0.065 Uiso 0.295(6) 1 calc GR . P C 5
F19 F 0.3405(3) 0.7042(2) 0.61919(17) 0.0676(15) Uani 1 1 d . . . . .
F20 F 0.3012(3) 0.64502(15) 0.67040(15) 0.0434(9) Uani 1 1 d . . . . .
F21 F 0.3315(3) 0.72989(18) 0.69089(17) 0.0595(13) Uani 1 1 d . . . . .
F22 F -0.0953(3) 0.64624(17) 0.69159(17) 0.0535(11) Uani 1 1 d . . . . .
F23 F -0.1633(3) 0.72701(19) 0.67947(13) 0.0467(10) Uani 1 1 d . . . . .
F24 F -0.0365(3) 0.7150(2) 0.73654(12) 0.0538(12) Uani 1 1 d . . . . .
F25 F 0.3382(6) 0.9091(5) 0.5280(3) 0.212(6) Uani 1 1 d . . . . .
F26 F 0.2503(4) 0.9177(2) 0.4593(2) 0.0834(17) Uani 1 1 d . . . . .
F27 F 0.2688(9) 0.9878(3) 0.5044(3) 0.166(5) Uani 1 1 d . . . . .
F28 F -0.0194(6) 0.9619(3) 0.6445(2) 0.115(3) Uani 1 1 d . . . . .
F29 F -0.1375(6) 0.9730(4) 0.5852(3) 0.179(5) Uani 1 1 d . . . . .
F30 F -0.0110(9) 1.0283(3) 0.5962(3) 0.170(5) Uani 1 1 d . . . . .
F31 F -0.3340(9) 0.9078(3) 0.4695(6) 0.092(4) Uani 0.604(13) 1 d . U P D 1
F31B F -0.4113(18) 0.8904(8) 0.4838(5) 0.078(5) Uani 0.396(13) 1 d . U P D 2
F32 F -0.4665(7) 0.8605(4) 0.4693(4) 0.060(3) Uani 0.604(13) 1 d . U P D 1
F32B F -0.3108(11) 0.9004(7) 0.4354(7) 0.068(4) Uani 0.396(13) 1 d . U P D 2
F33 F -0.3930(12) 0.8569(7) 0.4099(4) 0.078(4) Uani 0.604(13) 1 d . U P D 1
F33B F -0.4317(15) 0.8480(8) 0.4161(8) 0.072(5) Uani 0.396(13) 1 d . U P D 2
F34 F -0.3980(5) 0.6616(2) 0.5430(2) 0.0765(16) Uani 1 1 d . . . . .
F35 F -0.2766(3) 0.61896(16) 0.51601(18) 0.0559(12) Uani 1 1 d . . . . .
F36 F -0.4099(4) 0.64679(17) 0.46837(17) 0.0641(14) Uani 1 1 d . . . . .
F37 F 0.0786(8) 0.5759(4) 0.4660(5) 0.071(3) Uani 0.628(9) 1 d . U P E 1
F37B F 0.1346(16) 0.5847(8) 0.4769(7) 0.073(5) Uani 0.372(9) 1 d . U P E 2
F38 F 0.2299(6) 0.6031(3) 0.4612(4) 0.077(3) Uani 0.628(9) 1 d . U P E 1
F38B F 0.1863(13) 0.6006(7) 0.4113(7) 0.068(4) Uani 0.372(9) 1 d . U P E 2
F39 F 0.1243(11) 0.5879(5) 0.3972(4) 0.091(4) Uani 0.628(9) 1 d . U P E 1
F39B F 0.0296(13) 0.5802(6) 0.4123(7) 0.079(4) Uani 0.372(9) 1 d . U P E 2
F40 F 0.1007(3) 0.7718(2) 0.32160(13) 0.0590(13) Uani 1 1 d . . . . .
F41 F 0.1016(4) 0.8435(2) 0.36729(14) 0.0614(14) Uani 1 1 d . . . . .
F42 F -0.0436(3) 0.80625(19) 0.33530(13) 0.0463(10) Uani 1 1 d . . . . .
C57 C 0.0313(4) 0.7475(2) 0.5794(2) 0.0245(11) Uani 1 1 d . . . . .
C58 C 0.1364(5) 0.7338(2) 0.5942(2) 0.0263(12) Uani 1 1 d . . . . .
H58 H 0.182967 0.740186 0.573295 0.032 Uiso 1 1 calc R . . . .
C59 C 0.1728(5) 0.7107(2) 0.6396(2) 0.0276(12) Uani 1 1 d . . . . .
C60 C 0.1061(5) 0.7009(2) 0.6720(2) 0.0286(13) Uani 1 1 d . . . . .
H60 H 0.130433 0.686043 0.702333 0.034 Uiso 1 1 calc R . . . .
C61 C 0.0020(5) 0.7138(2) 0.65791(19) 0.0256(12) Uani 1 1 d . . . . .
C62 C -0.0338(4) 0.7371(2) 0.61302(19) 0.0257(12) Uani 1 1 d . . . . .
H62 H -0.103828 0.746211 0.604976 0.031 Uiso 1 1 calc R . . . .
C63 C 0.2856(5) 0.6973(3) 0.6543(2) 0.0354(14) Uani 1 1 d . . . . .
C64 C -0.0726(5) 0.7007(3) 0.69073(19) 0.0294(13) Uani 1 1 d . . . . .
C65 C 0.0319(5) 0.8438(3) 0.5350(2) 0.0347(14) Uani 1 1 d . . . . .
C66 C 0.1203(6) 0.8636(3) 0.5181(2) 0.0459(18) Uani 1 1 d . . . . .
H66 H 0.155771 0.838598 0.501467 0.055 Uiso 1 1 calc R . . . .
C67 C 0.1579(8) 0.9176(3) 0.5246(3) 0.061(3) Uani 1 1 d . . . . .
C68 C 0.1093(9) 0.9548(4) 0.5492(4) 0.077(4) Uani 1 1 d . . . . .
H68 H 0.133183 0.991661 0.553044 0.093 Uiso 1 1 calc R . . . .
C69 C 0.0213(8) 0.9376(4) 0.5693(3) 0.071(3) Uani 1 1 d . . . . .
C70 C -0.0163(6) 0.8818(3) 0.5621(2) 0.0457(19) Uani 1 1 d . . . . .
H70 H -0.073241 0.870337 0.575468 0.055 Uiso 1 1 calc R . . . .
C71 C 0.2541(8) 0.9330(5) 0.5035(3) 0.086(4) Uani 1 1 d . . . . .
C72 C -0.0356(10) 0.9750(4) 0.5972(4) 0.108(5) Uani 1 1 d . . . . .
C73 C -0.1360(4) 0.7749(2) 0.51288(17) 0.0215(11) Uani 1 1 d . . . . .
C74 C -0.1989(4) 0.8191(2) 0.49267(19) 0.0250(11) Uani 1 1 d . . . . .
H74 H -0.169019 0.853984 0.489178 0.030 Uiso 1 1 calc R . . . .
C75 C -0.3058(5) 0.8123(2) 0.4775(2) 0.0276(12) Uani 1 1 d . . . . .
C76 C -0.3534(4) 0.7616(2) 0.48281(19) 0.0251(12) Uani 1 1 d . . . . .
H76 H -0.424788 0.757525 0.473863 0.030 Uiso 1 1 calc R . . . .
C77 C -0.2920(4) 0.7167(2) 0.50184(18) 0.0226(11) Uani 1 1 d . . . . .
C78 C -0.1863(4) 0.7231(2) 0.51599(18) 0.0229(11) Uani 1 1 d . . . . .
H78 H -0.146961 0.692103 0.528018 0.027 Uiso 1 1 calc R . . . .
C79 C -0.3697(5) 0.8605(3) 0.4557(2) 0.0370(14) Uani 1 1 d . . . . .
C80 C -0.3422(5) 0.6617(3) 0.5074(2) 0.0349(14) Uani 1 1 d . . . . .
C81 C 0.0323(4) 0.7494(3) 0.48268(19) 0.0250(12) Uani 1 1 d . . . . .
C82 C 0.0641(4) 0.6937(3) 0.4809(2) 0.0288(13) Uani 1 1 d . . . . .
H82 H 0.066941 0.671410 0.508243 0.035 Uiso 1 1 calc R . . . .
C83 C 0.0921(5) 0.6699(3) 0.4396(2) 0.0342(14) Uani 1 1 d . . . . .
C84 C 0.0909(5) 0.7019(3) 0.3983(2) 0.0362(15) Uani 1 1 d . . . . .
H84 H 0.110732 0.686484 0.370964 0.043 Uiso 1 1 calc R . . . .
C85 C 0.0593(5) 0.7573(3) 0.3990(2) 0.0339(14) Uani 1 1 d . . . . .
C86 C 0.0286(4) 0.7800(3) 0.4398(2) 0.0302(13) Uani 1 1 d . . . . .
H86 H 0.004773 0.816943 0.438623 0.036 Uiso 1 1 calc R . . . .
C87 C 0.1237(7) 0.6098(4) 0.4389(3) 0.054(2) Uani 1 1 d . . . . .
C88 C 0.0549(5) 0.7944(3) 0.3561(2) 0.0439(18) Uani 1 1 d . . . . .
B1 B -0.0088(5) 0.7793(3) 0.5281(2) 0.0250(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
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
-6 0 14 0.0590
6 0 -14 0.0670
0 1 18 0.0856
-5 -1 -12 0.1293
0 15 0 0.0073
0 -15 0 0.0043
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 P1 95.57(4) . . ?
C1 Ir1 P1 172.31(14) . . ?
C1 Ir1 P2 91.50(14) . . ?
C2 Ir1 P1 145.88(14) . . ?
C2 Ir1 P2 93.61(15) . . ?
C2 Ir1 C1 35.96(19) . . ?
C2 Ir1 C5 80.5(2) . . ?
C2 Ir1 C6 94.0(2) . . ?
C5 Ir1 P1 87.18(14) . . ?
C5 Ir1 P2 172.73(15) . . ?
C5 Ir1 C1 86.17(19) . . ?
C6 Ir1 P1 94.52(15) . . ?
C6 Ir1 P2 149.55(14) . . ?
C6 Ir1 C1 77.8(2) . . ?
C6 Ir1 C5 36.24(19) . . ?
C9 P1 Ir1 113.06(17) . . ?
C9 P1 C17 104.8(2) . . ?
C9 P1 C25 102.4(2) . . ?
C17 P1 Ir1 108.96(18) . . ?
C25 P1 Ir1 124.14(16) . . ?
C25 P1 C17 101.4(2) . . ?
C33 P2 Ir1 118.95(18) . . ?
C33 P2 C41 108.1(2) . . ?
C33 P2 C49 98.9(2) . . ?
C41 P2 Ir1 108.21(17) . . ?
C41 P2 C49 104.9(2) . . ?
C49 P2 Ir1 116.63(17) . . ?
Ir1 C1 H1 114.5 . . ?
C2 C1 Ir1 69.1(3) . . ?
C2 C1 H1 114.5 . . ?
C2 C1 C8 122.6(5) . . ?
C8 C1 Ir1 113.7(4) . . ?
C8 C1 H1 114.5 . . ?
Ir1 C2 H2 113.8 . . ?
C1 C2 Ir1 75.0(3) . . ?
C1 C2 H2 113.8 . . ?
C1 C2 C3 123.7(5) . . ?
C3 C2 Ir1 110.3(4) . . ?
C3 C2 H2 113.8 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.9(5) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.3(4) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
Ir1 C5 H5 113.7 . . ?
C4 C5 Ir1 111.8(4) . . ?
C4 C5 H5 113.7 . . ?
C6 C5 Ir1 70.9(3) . . ?
C6 C5 C4 125.5(5) . . ?
C6 C5 H5 113.7 . . ?
Ir1 C6 H6 112.8 . . ?
C5 C6 Ir1 72.9(3) . . ?
C5 C6 H6 112.8 . . ?
C5 C6 C7 127.8(5) . . ?
C7 C6 Ir1 110.4(4) . . ?
C7 C6 H6 112.8 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C6 C7 C8 112.3(5) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C1 C8 H8A 109.7 . . ?
C1 C8 H8B 109.7 . . ?
C7 C8 C1 110.0(4) . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 P1 122.3(4) . . ?
C14 C9 P1 118.5(4) . . ?
C14 C9 C10 119.1(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 119.3(5) . . ?
C10 C11 C15 120.6(5) . . ?
C12 C11 C15 120.0(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 119.9(5) . . ?
C12 C13 C16 120.8(5) . . ?
C14 C13 C16 119.3(5) . . ?
C9 C14 C13 120.2(5) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 C16 F2 107.2(6) . . ?
F1 C16 F3 106.6(6) . . ?
F1 C16 C13 113.5(6) . . ?
F2 C16 F3 104.4(6) . . ?
F2 C16 C13 112.6(5) . . ?
F3 C16 C13 111.9(5) . . ?
C18 C17 P1 120.5(4) . . ?
C22 C17 P1 120.4(4) . . ?
C22 C17 C18 119.1(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.7(5) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 118.4(5) . . ?
C18 C19 C23 121.0(5) . . ?
C20 C19 C23 120.6(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 C24 119.4(5) . . ?
C22 C21 C24 120.5(5) . . ?
C17 C22 C21 119.9(5) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F4 C24 C21 111.4(7) . . ?
F5 C24 F4 106.0(7) . . ?
F5 C24 F6 108.7(7) . . ?
F5 C24 C21 113.8(5) . . ?
F6 C24 F4 104.3(6) . . ?
F6 C24 C21 112.1(6) . . ?
C26 C25 P1 121.9(4) . . ?
C30 C25 P1 119.7(4) . . ?
C30 C25 C26 118.4(5) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C31 120.5(5) . . ?
C28 C27 C26 119.1(5) . . ?
C28 C27 C31 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 C32 120.5(5) . . ?
C30 C29 C32 119.1(5) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
F7B C31 F8B 114.8(13) . . ?
F7B C31 F9B 122.2(15) . . ?
F7B C31 C27 112.0(10) . . ?
F8B C31 C27 100.2(9) . . ?
F9B C31 F8B 98.9(13) . . ?
F9B C31 C27 106.0(9) . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F7 C32 F8 105.8(6) . . ?
F7 C32 C29 109.3(6) . . ?
F8 C32 C29 111.3(6) . . ?
F9 C32 F7 108.6(7) . . ?
F9 C32 F8 109.5(7) . . ?
F9 C32 C29 112.2(6) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P2 120.3(4) . . ?
C34 C33 C38 119.2(5) . . ?
C38 C33 P2 120.5(4) . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.8(5) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C36 118.5(5) . . ?
C34 C35 C39 119.6(6) . . ?
C36 C35 C39 121.8(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(5) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.9(5) . . ?
C36 C37 C40 120.6(5) . . ?
C38 C37 C40 118.5(6) . . ?
C33 C38 H38 120.3 . . ?
C37 C38 C33 119.4(5) . . ?
C37 C38 H38 120.3 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F10 C40 F12 104.0(6) . . ?
F10 C40 C37 112.4(5) . . ?
F11 C40 F10 106.2(5) . . ?
F11 C40 F12 106.7(5) . . ?
F11 C40 C37 114.0(6) . . ?
F12 C40 C37 112.8(5) . . ?
C42 C41 P2 123.9(4) . . ?
C46 C41 P2 116.5(4) . . ?
C46 C41 C42 119.5(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C47 119.8(6) . . ?
C44 C43 C42 119.5(6) . . ?
C44 C43 C47 120.6(6) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.3(6) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C46 119.1(6) . . ?
C44 C45 C48 120.0(6) . . ?
C46 C45 C48 120.8(6) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.5(5) . . ?
C45 C46 H46 119.7 . . ?
F13B C47 F15B 101.0(8) . . ?
F13B C47 C43 106.7(7) . . ?
F14B C47 F13B 115.4(10) . . ?
F14B C47 F15B 113.8(10) . . ?
F14B C47 C43 113.6(7) . . ?
F15B C47 C43 105.0(7) . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
F13 C48 C45 108.0(6) . . ?
F14 C48 F13 99.8(7) . . ?
F14 C48 C45 106.4(6) . . ?
F15 C48 F13 112.9(8) . . ?
F15 C48 F14 114.9(9) . . ?
F15 C48 C45 113.8(7) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 P2 122.9(4) . . ?
C54 C49 P2 116.9(4) . . ?
C54 C49 C50 120.1(5) . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.5(6) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C55 120.0(7) . . ?
C52 C51 C50 119.8(6) . . ?
C52 C51 C55 120.2(6) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(6) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C54 119.3(6) . . ?
C52 C53 C56 122.0(6) . . ?
C54 C53 C56 118.6(6) . . ?
C49 C54 C53 120.5(6) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
F16B C55 F18B 91.1(12) . . ?
F16B C55 C51 120.6(8) . . ?
F17B C55 F16B 109.1(10) . . ?
F17B C55 F18B 92.7(11) . . ?
F17B C55 C51 122.5(10) . . ?
C51 C55 F18B 112.4(7) . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
F16 C56 C53 112.8(5) . . ?
F17 C56 F16 100.2(7) . . ?
F17 C56 C53 112.1(6) . . ?
F18 C56 F16 105.6(6) . . ?
F18 C56 F17 106.4(6) . . ?
F18 C56 C53 118.0(7) . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 B1 121.4(5) . . ?
C62 C57 C58 115.7(5) . . ?
C62 C57 B1 122.7(5) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 C57 121.8(5) . . ?
C59 C58 H58 119.1 . . ?
C58 C59 C63 120.3(6) . . ?
C60 C59 C58 120.9(5) . . ?
C60 C59 C63 118.8(5) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 C59 118.1(5) . . ?
C61 C60 H60 120.9 . . ?
C60 C61 C62 120.8(5) . . ?
C60 C61 C64 119.4(5) . . ?
C62 C61 C64 119.7(5) . . ?
C57 C62 H62 118.7 . . ?
C61 C62 C57 122.6(5) . . ?
C61 C62 H62 118.7 . . ?
F19 C63 F21 105.9(6) . . ?
F19 C63 C59 113.5(5) . . ?
F20 C63 F19 107.4(6) . . ?
F20 C63 F21 104.7(5) . . ?
F20 C63 C59 112.4(5) . . ?
F21 C63 C59 112.4(5) . . ?
F22 C64 F24 105.8(5) . . ?
F22 C64 C61 112.8(5) . . ?
F23 C64 F22 105.6(5) . . ?
F23 C64 F24 105.3(5) . . ?
F23 C64 C61 113.9(5) . . ?
F24 C64 C61 112.7(5) . . ?
C66 C65 B1 123.3(6) . . ?
C70 C65 C66 116.2(7) . . ?
C70 C65 B1 120.4(6) . . ?
C65 C66 H66 117.8 . . ?
C67 C66 C65 124.5(9) . . ?
C67 C66 H66 117.8 . . ?
C66 C67 C71 118.2(10) . . ?
C68 C67 C66 119.4(9) . . ?
C68 C67 C71 122.3(9) . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C69 119.9(8) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 C72 123.7(10) . . ?
C70 C69 C68 119.7(9) . . ?
C70 C69 C72 116.6(11) . . ?
C65 C70 C69 120.3(9) . . ?
C65 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
F25 C71 C67 111.2(7) . . ?
F26 C71 F25 106.0(12) . . ?
F26 C71 F27 106.2(7) . . ?
F26 C71 C67 114.2(7) . . ?
F27 C71 F25 107.9(9) . . ?
F27 C71 C67 111.0(11) . . ?
F28 C72 C69 112.4(7) . . ?
F29 C72 F28 103.2(14) . . ?
F29 C72 C69 115.0(8) . . ?
F30 C72 F28 104.2(8) . . ?
F30 C72 F29 105.7(9) . . ?
F30 C72 C69 115.2(14) . . ?
C74 C73 C78 115.8(5) . . ?
C74 C73 B1 123.9(5) . . ?
C78 C73 B1 120.1(5) . . ?
C73 C74 H74 119.1 . . ?
C73 C74 C75 121.8(5) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 C79 119.9(6) . . ?
C76 C75 C74 120.9(5) . . ?
C76 C75 C79 119.2(5) . . ?
C75 C76 H76 120.9 . . ?
C75 C76 C77 118.3(5) . . ?
C77 C76 H76 120.9 . . ?
C76 C77 C80 118.8(5) . . ?
C78 C77 C76 120.7(5) . . ?
C78 C77 C80 120.5(5) . . ?
C73 C78 H78 118.8 . . ?
C77 C78 C73 122.4(5) . . ?
C77 C78 H78 118.8 . . ?
F31 C79 F32 102.9(9) . . ?
F31 C79 F33 112.7(11) . . ?
F31 C79 C75 114.2(6) . . ?
F31B C79 F32B 101.7(12) . . ?
F31B C79 F33B 113.5(15) . . ?
F31B C79 C75 116.6(8) . . ?
F32 C79 C75 111.2(6) . . ?
F32B C79 C75 112.4(7) . . ?
F33 C79 F32 102.0(8) . . ?
F33 C79 C75 112.7(8) . . ?
F33B C79 F32B 96.3(12) . . ?
F33B C79 C75 113.8(10) . . ?
F34 C80 C77 112.8(6) . . ?
F35 C80 F34 106.2(6) . . ?
F35 C80 F36 105.4(6) . . ?
F35 C80 C77 114.2(5) . . ?
F36 C80 F34 104.4(6) . . ?
F36 C80 C77 112.9(5) . . ?
C82 C81 C86 115.4(5) . . ?
C82 C81 B1 125.6(5) . . ?
C86 C81 B1 118.8(5) . . ?
C81 C82 H82 118.8 . . ?
C81 C82 C83 122.4(6) . . ?
C83 C82 H82 118.8 . . ?
C82 C83 C87 120.7(6) . . ?
C84 C83 C82 120.6(6) . . ?
C84 C83 C87 118.7(6) . . ?
C83 C84 H84 120.9 . . ?
C85 C84 C83 118.1(6) . . ?
C85 C84 H84 120.9 . . ?
C84 C85 C86 120.8(6) . . ?
C84 C85 C88 121.5(6) . . ?
C86 C85 C88 117.6(7) . . ?
C81 C86 H86 118.8 . . ?
C85 C86 C81 122.5(6) . . ?
C85 C86 H86 118.8 . . ?
F37 C87 F38 100.0(9) . . ?
F37 C87 C83 115.4(7) . . ?
F37B C87 F38B 118.4(16) . . ?
F37B C87 F39B 100.0(13) . . ?
F37B C87 C83 117.0(10) . . ?
F38 C87 C83 110.6(7) . . ?
F38B C87 F39B 100.1(12) . . ?
F38B C87 C83 113.0(10) . . ?
F39 C87 F37 110.7(11) . . ?
F39 C87 F38 101.5(9) . . ?
F39 C87 C83 116.4(9) . . ?
C83 C87 F39B 104.5(9) . . ?
F40 C88 F42 106.3(5) . . ?
F40 C88 C85 113.0(7) . . ?
F41 C88 F40 106.5(5) . . ?
F41 C88 F42 106.6(7) . . ?
F41 C88 C85 111.9(5) . . ?
F42 C88 C85 112.1(5) . . ?
C57 B1 C73 111.0(5) . . ?
C65 B1 C57 106.3(5) . . ?
C65 B1 C73 112.7(5) . . ?
C65 B1 C81 111.1(5) . . ?
C81 B1 C57 113.2(5) . . ?
C81 B1 C73 102.7(4) . . ?
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 P1 2.3499(13) . ?
Ir1 P2 2.3276(12) . ?
Ir1 C1 2.248(5) . ?
Ir1 C2 2.174(5) . ?
Ir1 C5 2.236(5) . ?
Ir1 C6 2.211(5) . ?
P1 C9 1.839(5) . ?
P1 C17 1.841(5) . ?
P1 C25 1.841(5) . ?
P2 C33 1.825(5) . ?
P2 C41 1.829(5) . ?
P2 C49 1.835(5) . ?
F1 C16 1.310(8) . ?
F2 C16 1.328(8) . ?
F3 C16 1.346(8) . ?
F4 C24 1.331(9) . ?
F5 C24 1.297(8) . ?
F6 C24 1.321(8) . ?
F7 C32 1.337(10) . ?
F7B C31 1.121(18) . ?
F8 C32 1.340(8) . ?
F8B C31 1.458(19) . ?
F9 C32 1.281(9) . ?
F9B C31 1.333(18) . ?
F10 C40 1.346(8) . ?
F11 C40 1.324(7) . ?
F12 C40 1.353(8) . ?
F13 C48 1.398(10) . ?
F13B C47 1.354(11) . ?
F14 C48 1.368(10) . ?
F14B C47 1.167(12) . ?
F15 C48 1.165(11) . ?
F15B C47 1.394(12) . ?
F16 C56 1.403(9) . ?
F16B C55 1.345(14) . ?
F17 C56 1.397(9) . ?
F17B C55 1.272(14) . ?
F18 C56 1.287(8) . ?
F18B C55 1.642(19) . ?
C1 H1 0.9800 . ?
C1 C2 1.367(7) . ?
C1 C8 1.531(7) . ?
C2 H2 0.9800 . ?
C2 C3 1.525(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.541(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.517(8) . ?
C5 H5 0.9800 . ?
C5 C6 1.383(7) . ?
C6 H6 0.9800 . ?
C6 C7 1.499(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.529(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.395(7) . ?
C9 C14 1.395(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(8) . ?
C11 C12 1.397(8) . ?
C11 C15 1.517(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(8) . ?
C13 C14 1.400(7) . ?
C13 C16 1.492(8) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.404(7) . ?
C17 C22 1.376(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(8) . ?
C19 C20 1.392(8) . ?
C19 C23 1.507(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(8) . ?
C21 C22 1.401(7) . ?
C21 C24 1.498(8) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.396(7) . ?
C25 C30 1.394(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.400(7) . ?
C27 C28 1.382(8) . ?
C27 C31 1.513(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(8) . ?
C29 C30 1.384(8) . ?
C29 C32 1.503(9) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.380(7) . ?
C33 C38 1.401(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(8) . ?
C35 C36 1.395(9) . ?
C35 C39 1.509(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.387(9) . ?
C37 C38 1.388(7) . ?
C37 C40 1.506(8) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 C42 1.397(7) . ?
C41 C46 1.396(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(8) . ?
C43 C44 1.386(9) . ?
C43 C47 1.508(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(9) . ?
C45 C46 1.390(7) . ?
C45 C48 1.503(9) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.392(8) . ?
C49 C54 1.388(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.404(8) . ?
C51 C52 1.391(10) . ?
C51 C55 1.505(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.385(9) . ?
C53 C54 1.397(8) . ?
C53 C56 1.499(9) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
F19 C63 1.328(8) . ?
F20 C63 1.328(7) . ?
F21 C63 1.346(8) . ?
F22 C64 1.330(7) . ?
F23 C64 1.330(7) . ?
F24 C64 1.341(6) . ?
F25 C71 1.323(13) . ?
F26 C71 1.290(11) . ?
F27 C71 1.318(12) . ?
F28 C72 1.349(13) . ?
F29 C72 1.318(14) . ?
F30 C72 1.309(13) . ?
F31 C79 1.253(10) . ?
F31B C79 1.255(14) . ?
F32 C79 1.384(10) . ?
F32B C79 1.402(15) . ?
F33 C79 1.278(14) . ?
F33B C79 1.298(17) . ?
F34 C80 1.338(8) . ?
F35 C80 1.324(7) . ?
F36 C80 1.336(7) . ?
F37 C87 1.318(13) . ?
F37B C87 1.21(2) . ?
F38 C87 1.432(12) . ?
F38B C87 1.241(14) . ?
F39 C87 1.289(11) . ?
F39B C87 1.503(17) . ?
F40 C88 1.337(8) . ?
F41 C88 1.330(8) . ?
F42 C88 1.350(8) . ?
C57 C58 1.405(8) . ?
C57 C62 1.399(8) . ?
C57 B1 1.636(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.399(8) . ?
C59 C60 1.387(8) . ?
C59 C63 1.496(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.386(8) . ?
C61 C62 1.388(7) . ?
C61 C64 1.487(8) . ?
C62 H62 0.9300 . ?
C65 C66 1.403(10) . ?
C65 C70 1.401(10) . ?
C65 B1 1.625(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.374(10) . ?
C67 C68 1.349(14) . ?
C67 C71 1.524(14) . ?
C68 H68 0.9300 . ?
C68 C69 1.427(15) . ?
C69 C70 1.418(11) . ?
C69 C72 1.470(15) . ?
C70 H70 0.9300 . ?
C73 C74 1.395(7) . ?
C73 C78 1.405(8) . ?
C73 B1 1.649(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.399(8) . ?
C75 C76 1.377(8) . ?
C75 C79 1.489(8) . ?
C76 H76 0.9300 . ?
C76 C77 1.387(8) . ?
C77 C78 1.380(8) . ?
C77 C80 1.484(8) . ?
C78 H78 0.9300 . ?
C81 C82 1.392(8) . ?
C81 C86 1.407(8) . ?
C81 B1 1.633(8) . ?
C82 H82 0.9300 . ?
C82 C83 1.399(8) . ?
C83 C84 1.387(9) . ?
C83 C87 1.487(10) . ?
C84 H84 0.9300 . ?
C84 C85 1.381(10) . ?
C85 C86 1.388(9) . ?
C85 C88 1.493(9) . ?
C86 H86 0.9300 . ?
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
-5.9993 -0.0001 14.0028 -0.0897 -0.4589 -0.8423
5.9993 0.0001 -14.0028 0.0897 0.4589 0.8423
-0.0011 0.9937 18.0064 0.1028 0.2984 -0.9496
-4.9978 -0.9920 -12.0061 -0.1898 -0.7782 0.5463
0.0078 14.9942 -0.0033 0.9578 -0.1617 -0.0131
-0.0078 -14.9942 0.0033 -0.9578 0.1617 0.0131
