#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:04:58 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517691.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_4517691
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 H66 Ir P2, C32 H12 B F24'
_chemical_formula_sum            'C88 H78 B F24 Ir P2'
_chemical_formula_weight         1856.45
_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
_audit_creation_date             2018-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_cell_angle_alpha                95.5387(14)
_cell_angle_beta                 104.5920(14)
_cell_angle_gamma                92.1533(14)
_cell_formula_units_Z            2
_cell_length_a                   12.9847(2)
_cell_length_b                   16.3076(3)
_cell_length_c                   19.9591(3)
_cell_measurement_reflns_used    39451
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.8720
_cell_measurement_theta_min      2.5970
_cell_volume                     4062.50(12)
_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 0.891
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -51.00  37.00   1.00    6.03    --   18.18 -38.00 -60.00   88
  2  ω    -20.00  57.00   1.00    6.03    --   18.18 -99.00 -90.00   77
  3  ω      1.00  85.00   1.00    6.03    --   18.18  57.00  90.00   84
  4  ω     34.00  91.00   1.00    6.03    --   18.18-178.00-120.00   57
  5  ω     -9.00  86.00   1.00    6.03    --   18.18  77.00-150.00   95
  6  ω     -9.00  86.00   1.00    6.03    --   18.18  77.00   0.00   95
  7  ω     -1.00  87.00   1.00    6.03    --   18.18  38.00 -30.00   88
  8  ω    -36.00  13.00   1.00    6.03    --  -18.49 -85.00  77.00   49
  9  ω    -20.00  57.00   1.00    6.03    --   18.18 -99.00  60.00   77
 10  ω    -20.00  40.00   1.00    6.03    --   18.18 -99.00-150.00   60
 11  ω     34.00  91.00   1.00    6.03    --   18.18-178.00 150.00   57
;
_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      -0.0335773000
_diffrn_orient_matrix_UB_12      -0.0309527000
_diffrn_orient_matrix_UB_13      -0.0237809000
_diffrn_orient_matrix_UB_21      -0.0342504000
_diffrn_orient_matrix_UB_22      -0.0013894000
_diffrn_orient_matrix_UB_23      0.0225576000
_diffrn_orient_matrix_UB_31      -0.0299819000
_diffrn_orient_matrix_UB_32      0.0309437000
_diffrn_orient_matrix_UB_33      -0.0170452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79719
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.263
_diffrn_reflns_theta_min         1.989
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.205
_refine_diff_density_max         1.986
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         21628
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0195P)²+4.5843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19758
_reflns_number_total             21628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c01718_si_002.cif
_cod_data_source_block           1d
_cod_depositor_comments
'Adding full bibliography for 4517689--4517702.cif.'
_cod_original_cell_volume        4062.49(12)
_cod_database_code               4517691
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C88H78BF24IrP2
_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 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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. Rigid body (RIGU) restrains
 F10, F10A, F11, F11A, F12, F12A, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C49(H49), C50(H50), C53(H53), C54(H54)
4.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C55(H55A,H55B), C56(H56A,H56B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), 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), 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:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C)
;
_olex2_date_sample_data_collection 2018-04-07
_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 1.165
_oxdiff_exptl_absorpt_empirical_full_min 0.857
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 0.28173(2) 0.35423(2) 0.28959(2) 0.01057(2) Uani 1 1 d . . . . .
P1 P 0.25134(4) 0.22485(3) 0.22174(3) 0.01083(10) Uani 1 1 d . . . . .
P2 P 0.10123(4) 0.38161(3) 0.26611(3) 0.01011(10) Uani 1 1 d . . . . .
C1 C 0.34123(16) 0.21879(13) 0.16446(11) 0.0127(4) Uani 1 1 d . . . . .
C2 C 0.32926(17) 0.27024(13) 0.11049(11) 0.0152(4) Uani 1 1 d . . . . .
H2 H 0.267855 0.298878 0.098386 0.018 Uiso 1 1 calc R . . . .
C3 C 0.40787(18) 0.27880(14) 0.07511(11) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.49954(17) 0.23577(15) 0.09452(12) 0.0197(5) Uani 1 1 d . . . . .
H4 H 0.552818 0.241588 0.071399 0.024 Uiso 1 1 calc R . . . .
C5 C 0.51379(17) 0.18442(14) 0.14736(12) 0.0183(5) Uani 1 1 d . . . . .
C6 C 0.43336(17) 0.17622(13) 0.18176(11) 0.0154(4) Uani 1 1 d . . . . .
H6 H 0.441549 0.141622 0.216900 0.019 Uiso 1 1 calc R . . . .
C7 C 0.3975(2) 0.33535(16) 0.01836(13) 0.0254(5) Uani 1 1 d . . . . .
H7A H 0.324401 0.348333 0.002578 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.420143 0.308324 -0.019887 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.441260 0.385299 0.036343 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.61446(18) 0.13938(17) 0.16842(13) 0.0255(5) Uani 1 1 d . . . . .
H8A H 0.637188 0.142420 0.218291 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.669368 0.164492 0.151257 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.600828 0.082605 0.149116 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.28453(16) 0.13963(13) 0.27559(11) 0.0142(4) Uani 1 1 d . . . . .
C10 C 0.26891(18) 0.05921(14) 0.24214(12) 0.0182(4) Uani 1 1 d . . . . .
H10 H 0.250934 0.050784 0.193740 0.022 Uiso 1 1 calc R . . . .
C11 C 0.27985(19) -0.00841(15) 0.28016(13) 0.0225(5) Uani 1 1 d . . . . .
C12 C 0.30660(19) 0.00626(16) 0.35275(13) 0.0251(5) Uani 1 1 d . . . . .
H12 H 0.313374 -0.038549 0.378696 0.030 Uiso 1 1 calc R . . . .
C13 C 0.32335(18) 0.08517(15) 0.38735(12) 0.0203(5) Uani 1 1 d . . . . .
C14 C 0.31207(16) 0.15228(14) 0.34785(11) 0.0161(4) Uani 1 1 d . . . . .
H14 H 0.323133 0.205804 0.370224 0.019 Uiso 1 1 calc R . . . .
C15 C 0.2588(2) -0.09522(15) 0.24359(15) 0.0332(6) Uani 1 1 d . . . . .
H15A H 0.323243 -0.123854 0.254075 0.050 Uiso 1 1 calc GR . . . .
H15B H 0.235080 -0.093179 0.194210 0.050 Uiso 1 1 calc GR . . . .
H15C H 0.204765 -0.123800 0.259256 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.3512(2) 0.09872(18) 0.46602(13) 0.0296(6) Uani 1 1 d . . . . .
H16A H 0.359622 0.156875 0.480984 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.416614 0.073754 0.484657 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.295059 0.074140 0.482357 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.11933(16) 0.18200(12) 0.17040(11) 0.0120(4) Uani 1 1 d . . . . .
C18 C 0.05144(17) 0.15291(13) 0.20841(11) 0.0136(4) Uani 1 1 d . . . . .
H18 H 0.073068 0.159805 0.256815 0.016 Uiso 1 1 calc R . . . .
C19 C -0.04789(17) 0.11384(13) 0.17520(12) 0.0155(4) Uani 1 1 d . . . . .
C20 C -0.07871(17) 0.10512(14) 0.10269(12) 0.0174(4) Uani 1 1 d . . . . .
H20 H -0.145234 0.079628 0.079825 0.021 Uiso 1 1 calc R . . . .
C21 C -0.01291(17) 0.13342(14) 0.06353(11) 0.0167(4) Uani 1 1 d . . . . .
C22 C 0.08698(17) 0.17198(13) 0.09797(11) 0.0147(4) Uani 1 1 d . . . . .
H22 H 0.131939 0.190982 0.072372 0.018 Uiso 1 1 calc R . . . .
C23 C -0.11736(19) 0.08085(15) 0.21801(13) 0.0227(5) Uani 1 1 d . . . . .
H23A H -0.081751 0.038969 0.244046 0.034 Uiso 1 1 calc GR . . . .
H23B H -0.183764 0.057603 0.187691 0.034 Uiso 1 1 calc GR . . . .
H23C H -0.130790 0.124984 0.249531 0.034 Uiso 1 1 calc GR . . . .
C24 C -0.04801(19) 0.12135(17) -0.01515(12) 0.0256(5) Uani 1 1 d . . . . .
H24A H -0.013134 0.075968 -0.032126 0.038 Uiso 1 1 calc GR . . . .
H24B H -0.029320 0.170653 -0.033259 0.038 Uiso 1 1 calc GR . . . .
H24C H -0.123850 0.109758 -0.030025 0.038 Uiso 1 1 calc GR . . . .
C25 C 0.06744(16) 0.48793(12) 0.28788(11) 0.0128(4) Uani 1 1 d . . . . .
C26 C 0.08181(17) 0.51754(13) 0.35790(11) 0.0154(4) Uani 1 1 d . . . . .
H26 H 0.103675 0.482289 0.392010 0.018 Uiso 1 1 calc R . . . .
C27 C 0.06383(17) 0.59927(14) 0.37748(12) 0.0167(4) Uani 1 1 d . . . . .
C28 C 0.02718(17) 0.64973(13) 0.32540(12) 0.0179(4) Uani 1 1 d . . . . .
H28 H 0.015160 0.704256 0.337935 0.021 Uiso 1 1 calc R . . . .
C29 C 0.00792(17) 0.62140(13) 0.25525(12) 0.0161(4) Uani 1 1 d . . . . .
C30 C 0.02939(16) 0.54024(13) 0.23693(11) 0.0135(4) Uani 1 1 d . . . . .
H30 H 0.018219 0.520730 0.190151 0.016 Uiso 1 1 calc R . . . .
C31 C 0.0849(2) 0.63188(15) 0.45319(12) 0.0245(5) Uani 1 1 d . . . . .
H31A H 0.052943 0.593825 0.477044 0.037 Uiso 1 1 calc GR . . . .
H31B H 0.054799 0.684447 0.457152 0.037 Uiso 1 1 calc GR . . . .
H31C H 0.160443 0.638176 0.473636 0.037 Uiso 1 1 calc GR . . . .
C32 C -0.0358(2) 0.67748(15) 0.20022(13) 0.0233(5) Uani 1 1 d . . . . .
H32A H -0.026085 0.654460 0.156272 0.035 Uiso 1 1 calc GR . . . .
H32B H 0.001428 0.730934 0.213071 0.035 Uiso 1 1 calc GR . . . .
H32C H -0.110378 0.682679 0.196352 0.035 Uiso 1 1 calc GR . . . .
C33 C 0.03841(16) 0.36330(12) 0.17317(10) 0.0113(4) Uani 1 1 d . . . . .
C34 C 0.09785(17) 0.39299(13) 0.12981(11) 0.0132(4) Uani 1 1 d . . . . .
H34 H 0.167122 0.415359 0.149264 0.016 Uiso 1 1 calc R . . . .
C35 C 0.05497(18) 0.38954(13) 0.05815(11) 0.0160(4) Uani 1 1 d . . . . .
C36 C -0.04844(18) 0.35427(14) 0.03057(11) 0.0186(5) Uani 1 1 d . . . . .
H36 H -0.078117 0.351434 -0.017205 0.022 Uiso 1 1 calc R . . . .
C37 C -0.10840(18) 0.32332(14) 0.07193(12) 0.0180(4) Uani 1 1 d . . . . .
C38 C -0.06412(16) 0.32814(13) 0.14380(11) 0.0142(4) Uani 1 1 d . . . . .
H38 H -0.103599 0.307644 0.172169 0.017 Uiso 1 1 calc R . . . .
C39 C 0.1182(2) 0.42196(16) 0.01161(12) 0.0237(5) Uani 1 1 d . . . . .
H39A H 0.136464 0.376625 -0.016692 0.036 Uiso 1 1 calc GR . . . .
H39B H 0.182250 0.451656 0.039638 0.036 Uiso 1 1 calc GR . . . .
H39C H 0.076346 0.458270 -0.017802 0.036 Uiso 1 1 calc GR . . . .
C40 C -0.22042(19) 0.28583(17) 0.04086(13) 0.0277(6) Uani 1 1 d . . . . .
H40A H -0.233845 0.241399 0.066390 0.042 Uiso 1 1 calc GR . . . .
H40B H -0.228207 0.265060 -0.006946 0.042 Uiso 1 1 calc GR . . . .
H40C H -0.270420 0.327178 0.043365 0.042 Uiso 1 1 calc GR . . . .
C41 C 0.02486(17) 0.32550(13) 0.31410(11) 0.0125(4) Uani 1 1 d . . . . .
C42 C -0.08401(17) 0.33470(13) 0.30593(11) 0.0152(4) Uani 1 1 d . . . . .
H42 H -0.119416 0.368291 0.273616 0.018 Uiso 1 1 calc R . . . .
C43 C -0.14041(18) 0.29448(13) 0.34530(12) 0.0171(4) Uani 1 1 d . . . . .
C44 C -0.08414(19) 0.24605(13) 0.39452(12) 0.0191(5) Uani 1 1 d . . . . .
H44 H -0.120878 0.218558 0.421011 0.023 Uiso 1 1 calc R . . . .
C45 C 0.02455(19) 0.23754(14) 0.40527(12) 0.0185(5) Uani 1 1 d . . . . .
C46 C 0.07844(17) 0.27763(13) 0.36417(11) 0.0151(4) Uani 1 1 d . . . . .
H46 H 0.151190 0.272246 0.370367 0.018 Uiso 1 1 calc R . . . .
C47 C -0.25791(19) 0.30496(16) 0.33665(15) 0.0271(6) Uani 1 1 d . . . . .
H47A H -0.267200 0.347385 0.371080 0.041 Uiso 1 1 calc GR . . . .
H47B H -0.292307 0.253920 0.342380 0.041 Uiso 1 1 calc GR . . . .
H47C H -0.288951 0.320258 0.290986 0.041 Uiso 1 1 calc GR . . . .
C48 C 0.0845(2) 0.18703(17) 0.46021(14) 0.0302(6) Uani 1 1 d . . . . .
H48A H 0.123508 0.147494 0.439507 0.045 Uiso 1 1 calc GR . . . .
H48B H 0.034873 0.158639 0.479785 0.045 Uiso 1 1 calc GR . . . .
H48C H 0.133253 0.222847 0.496288 0.045 Uiso 1 1 calc GR . . . .
C49 C 0.32046(17) 0.42030(14) 0.39361(11) 0.0164(4) Uani 1 1 d . . . . .
H49 H 0.258471 0.427712 0.412688 0.020 Uiso 1 1 calc R . . . .
C50 C 0.33296(17) 0.47837(13) 0.34898(11) 0.0166(4) Uani 1 1 d . . . . .
H50 H 0.277533 0.518160 0.341838 0.020 Uiso 1 1 calc R . . . .
C51 C 0.44139(18) 0.51235(14) 0.34385(12) 0.0194(5) Uani 1 1 d . . . . .
H51A H 0.494336 0.507639 0.387082 0.023 Uiso 1 1 calc R . . . .
H51B H 0.438045 0.570382 0.337049 0.023 Uiso 1 1 calc R . . . .
C52 C 0.47482(18) 0.46552(14) 0.28347(12) 0.0205(5) Uani 1 1 d . . . . .
H52A H 0.442363 0.488779 0.240778 0.025 Uiso 1 1 calc R . . . .
H52B H 0.551588 0.473068 0.291530 0.025 Uiso 1 1 calc R . . . .
C53 C 0.44325(16) 0.37459(14) 0.27439(11) 0.0158(4) Uani 1 1 d . . . . .
H53 H 0.451806 0.345998 0.230811 0.019 Uiso 1 1 calc R . . . .
C54 C 0.45122(16) 0.32339(13) 0.32733(11) 0.0147(4) Uani 1 1 d . . . . .
H54 H 0.463711 0.266119 0.313331 0.018 Uiso 1 1 calc R . . . .
C55 C 0.49612(18) 0.35001(15) 0.40460(11) 0.0195(5) Uani 1 1 d . . . . .
H55A H 0.551456 0.393755 0.410657 0.023 Uiso 1 1 calc R . . . .
H55B H 0.528653 0.303718 0.426925 0.023 Uiso 1 1 calc R . . . .
C56 C 0.41062(18) 0.38086(15) 0.44077(11) 0.0205(5) Uani 1 1 d . . . . .
H56A H 0.381149 0.334598 0.458601 0.025 Uiso 1 1 calc R . . . .
H56B H 0.444490 0.420734 0.480198 0.025 Uiso 1 1 calc R . . . .
F1 F 0.22413(18) 0.47630(12) 0.87800(10) 0.0587(6) Uani 1 1 d . . . . .
F2 F 0.26972(17) 0.57595(10) 0.82824(9) 0.0505(5) Uani 1 1 d . . . . .
F3 F 0.38694(14) 0.50322(12) 0.88410(10) 0.0547(6) Uani 1 1 d . . . . .
F4 F 0.13222(11) 0.49708(9) 0.57782(7) 0.0269(3) Uani 1 1 d . . . . .
F5 F 0.29040(11) 0.48281(10) 0.56630(7) 0.0288(3) Uani 1 1 d . . . . .
F6 F 0.17182(13) 0.38228(9) 0.53074(7) 0.0301(3) Uani 1 1 d . . . . .
F7 F 0.38540(18) -0.11021(11) 0.65510(9) 0.0536(6) Uani 1 1 d . . . . .
F8 F 0.41797(12) -0.05271(9) 0.57085(9) 0.0326(4) Uani 1 1 d . . . . .
F9 F 0.27394(13) -0.12830(10) 0.55491(9) 0.0396(4) Uani 1 1 d . . . . .
F10 F -0.0268(3) 0.0343(5) 0.6526(3) 0.069(3) Uani 0.501(8) 1 d . U P A 1
F10A F -0.0431(3) 0.0010(3) 0.5978(5) 0.086(4) Uani 0.499(8) 1 d . U P A 2
F11 F -0.0390(3) 0.0256(3) 0.5451(3) 0.0415(14) Uani 0.501(8) 1 d . U P A 1
F11A F -0.0354(7) 0.1247(6) 0.5782(5) 0.076(3) Uani 0.499(8) 1 d . U P A 2
F12 F -0.0291(7) 0.1431(3) 0.5990(5) 0.047(2) Uani 0.501(8) 1 d . U P A 1
F12A F -0.0164(3) 0.0986(4) 0.6792(2) 0.0487(15) Uani 0.499(8) 1 d . U P A 2
F13 F 0.59782(14) 0.07721(11) 1.00675(8) 0.0416(4) Uani 1 1 d . . . . .
F14 F 0.66916(12) 0.11518(11) 0.92823(10) 0.0434(5) Uani 1 1 d . . . . .
F15 F 0.58599(13) -0.00300(9) 0.91414(9) 0.0367(4) Uani 1 1 d . . . . .
F16 F 0.21315(13) 0.09478(10) 0.97690(8) 0.0338(4) Uani 1 1 d . . . . .
F17 F 0.11766(12) 0.10553(10) 0.87368(8) 0.0332(4) Uani 1 1 d . . . . .
F18 F 0.17744(12) 0.21421(9) 0.94385(8) 0.0268(3) Uani 1 1 d . . . . .
F19 F 0.69711(13) 0.38148(12) 0.88633(8) 0.0439(5) Uani 1 1 d . . . . .
F20 F 0.82708(15) 0.33441(18) 0.85276(11) 0.0850(9) Uani 1 1 d . . . . .
F21 F 0.7640(2) 0.44224(14) 0.81605(11) 0.0824(9) Uani 1 1 d . . . . .
F22 F 0.74971(12) 0.21339(11) 0.59438(8) 0.0367(4) Uani 1 1 d . . . . .
F23 F 0.66347(14) 0.31640(10) 0.55831(8) 0.0378(4) Uani 1 1 d . . . . .
F24 F 0.58495(13) 0.19598(12) 0.53705(8) 0.0452(5) Uani 1 1 d . . . . .
C57 C 0.31565(16) 0.30592(13) 0.72518(11) 0.0127(4) Uani 1 1 d . . . . .
C58 C 0.31728(17) 0.36189(13) 0.78302(11) 0.0145(4) Uani 1 1 d . . . . .
H58 H 0.342641 0.345778 0.827351 0.017 Uiso 1 1 calc R . . . .
C59 C 0.28204(17) 0.44133(13) 0.77646(11) 0.0147(4) Uani 1 1 d . . . . .
C60 C 0.24286(17) 0.46725(13) 0.71139(12) 0.0160(4) Uani 1 1 d . . . . .
H60 H 0.218301 0.519795 0.706919 0.019 Uiso 1 1 calc R . . . .
C61 C 0.24099(16) 0.41302(13) 0.65278(11) 0.0136(4) Uani 1 1 d . . . . .
C62 C 0.27668(16) 0.33443(13) 0.65970(11) 0.0142(4) Uani 1 1 d . . . . .
H62 H 0.274802 0.299377 0.619731 0.017 Uiso 1 1 calc R . . . .
C63 C 0.2905(2) 0.49878(15) 0.84113(13) 0.0225(5) Uani 1 1 d . . . . .
C64 C 0.20816(17) 0.44308(14) 0.58256(12) 0.0176(4) Uani 1 1 d . . . . .
C65 C 0.30227(17) 0.14367(13) 0.67621(11) 0.0136(4) Uani 1 1 d . . . . .
C66 C 0.34709(17) 0.07245(13) 0.65520(11) 0.0148(4) Uani 1 1 d . . . . .
H66 H 0.420947 0.071451 0.665381 0.018 Uiso 1 1 calc R . . . .
C67 C 0.28475(18) 0.00270(13) 0.61942(11) 0.0166(4) Uani 1 1 d . . . . .
C68 C 0.17422(19) 0.00085(14) 0.60451(12) 0.0217(5) Uani 1 1 d . . . . .
H68 H 0.132544 -0.046094 0.581582 0.026 Uiso 1 1 calc R . . . .
C69 C 0.12777(18) 0.07110(14) 0.62484(13) 0.0211(5) Uani 1 1 d . . . . .
C70 C 0.19047(17) 0.14117(14) 0.65903(12) 0.0169(4) Uani 1 1 d . . . . .
H70 H 0.157212 0.187906 0.670896 0.020 Uiso 1 1 calc R . . . .
C71 C 0.3397(2) -0.07166(14) 0.59979(13) 0.0226(5) Uani 1 1 d . . . . .
C72 C 0.0087(2) 0.07096(17) 0.61321(16) 0.0329(6) Uani 1 1 d . U . . .
C73 C 0.38371(17) 0.18258(13) 0.80612(11) 0.0131(4) Uani 1 1 d . . . . .
C74 C 0.47580(17) 0.14767(13) 0.84168(11) 0.0143(4) Uani 1 1 d . . . . .
H74 H 0.535081 0.147787 0.823503 0.017 Uiso 1 1 calc R . . . .
C75 C 0.48149(18) 0.11275(13) 0.90342(11) 0.0159(4) Uani 1 1 d . . . . .
C76 C 0.39446(18) 0.10939(13) 0.93170(11) 0.0173(4) Uani 1 1 d . . . . .
H76 H 0.398263 0.086232 0.972981 0.021 Uiso 1 1 calc R . . . .
C77 C 0.30134(18) 0.14180(13) 0.89626(11) 0.0162(4) Uani 1 1 d . . . . .
C78 C 0.29663(17) 0.17777(13) 0.83507(11) 0.0149(4) Uani 1 1 d . . . . .
H78 H 0.233317 0.199302 0.812750 0.018 Uiso 1 1 calc R . . . .
C79 C 0.58273(19) 0.07602(14) 0.93778(12) 0.0198(5) Uani 1 1 d . . . . .
C80 C 0.20353(19) 0.13873(14) 0.92280(12) 0.0200(5) Uani 1 1 d . . . . .
C81 C 0.49008(16) 0.24288(12) 0.71958(10) 0.0111(4) Uani 1 1 d . . . . .
C82 C 0.56284(16) 0.29015(13) 0.77519(11) 0.0128(4) Uani 1 1 d . . . . .
H82 H 0.543616 0.302364 0.816713 0.015 Uiso 1 1 calc R . . . .
C83 C 0.66193(17) 0.31926(13) 0.77065(11) 0.0148(4) Uani 1 1 d . . . . .
C84 C 0.69356(17) 0.30363(13) 0.70923(11) 0.0146(4) Uani 1 1 d . . . . .
H84 H 0.760429 0.322608 0.706066 0.018 Uiso 1 1 calc R . . . .
C85 C 0.62198(17) 0.25874(13) 0.65283(11) 0.0133(4) Uani 1 1 d . . . . .
C86 C 0.52235(16) 0.22864(13) 0.65802(11) 0.0131(4) Uani 1 1 d . . . . .
H86 H 0.476381 0.198361 0.619485 0.016 Uiso 1 1 calc R . . . .
C87 C 0.7365(2) 0.36791(17) 0.83167(13) 0.0277(6) Uani 1 1 d . . . . .
C88 C 0.65427(18) 0.24536(15) 0.58588(12) 0.0207(5) Uani 1 1 d . . . . .
B1 B 0.37271(18) 0.21821(14) 0.73065(12) 0.0112(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
14 13 -2 0.1060
-14 -13 2 0.1060
-5 20 -12 0.1237
9 -17 11 0.1317
-16 10 12 0.1024
16 -10 -12 0.1024
-5 -12 25 0.0999
6 11 -26 0.1020
-1 -10 26 0.0931
-13 13 15 0.0862
5 -15 -19 0.1226
0 -4 27 0.0834
-9 16 16 0.0957
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 94.625(18) . . ?
C49 Ir1 P1 146.75(6) . . ?
C49 Ir1 P2 93.83(6) . . ?
C49 Ir1 C50 36.83(8) . . ?
C49 Ir1 C53 94.80(8) . . ?
C49 Ir1 C54 80.21(8) . . ?
C50 Ir1 P1 171.51(6) . . ?
C50 Ir1 P2 92.46(6) . . ?
C53 Ir1 P1 93.07(6) . . ?
C53 Ir1 P2 151.20(6) . . ?
C53 Ir1 C50 78.49(8) . . ?
C53 Ir1 C54 36.59(8) . . ?
C54 Ir1 P1 87.24(6) . . ?
C54 Ir1 P2 171.45(6) . . ?
C54 Ir1 C50 86.43(8) . . ?
C1 P1 Ir1 109.33(7) . . ?
C1 P1 C9 104.87(10) . . ?
C1 P1 C17 107.64(9) . . ?
C9 P1 Ir1 111.85(7) . . ?
C17 P1 Ir1 123.80(7) . . ?
C17 P1 C9 97.45(10) . . ?
C25 P2 Ir1 117.98(7) . . ?
C33 P2 Ir1 110.78(7) . . ?
C33 P2 C25 102.24(9) . . ?
C33 P2 C41 110.07(10) . . ?
C41 P2 Ir1 114.51(7) . . ?
C41 P2 C25 100.18(9) . . ?
C2 C1 P1 119.89(16) . . ?
C6 C1 P1 120.13(16) . . ?
C6 C1 C2 118.79(19) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 118.5(2) . . ?
C2 C3 C7 121.6(2) . . ?
C4 C3 C7 119.9(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 118.5(2) . . ?
C4 C5 C8 121.2(2) . . ?
C6 C5 C8 120.3(2) . . ?
C1 C6 C5 121.2(2) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 117.96(17) . . ?
C14 C9 P1 122.02(17) . . ?
C14 C9 C10 119.6(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.2(2) . . ?
C10 C11 C15 120.6(2) . . ?
C12 C11 C15 121.2(2) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(2) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 118.5(2) . . ?
C12 C13 C16 120.8(2) . . ?
C14 C13 C16 120.7(2) . . ?
C9 C14 C13 120.6(2) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 115.81(15) . . ?
C22 C17 P1 124.55(16) . . ?
C22 C17 C18 119.48(19) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 118.2(2) . . ?
C18 C19 C23 119.6(2) . . ?
C20 C19 C23 122.2(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(2) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 119.0(2) . . ?
C20 C21 C24 120.5(2) . . ?
C22 C21 C24 120.5(2) . . ?
C17 C22 C21 120.2(2) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
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 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P2 118.74(16) . . ?
C30 C25 P2 122.32(16) . . ?
C30 C25 C26 118.93(19) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C31 120.7(2) . . ?
C28 C27 C26 118.3(2) . . ?
C28 C27 C31 121.0(2) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.1(2) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C30 118.6(2) . . ?
C28 C29 C32 120.4(2) . . ?
C30 C29 C32 121.0(2) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 120.9(2) . . ?
C29 C30 H30 119.5 . . ?
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 . . ?
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 115.52(15) . . ?
C38 C33 P2 125.02(16) . . ?
C38 C33 C34 119.30(19) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 117.9(2) . . ?
C34 C35 C39 121.3(2) . . ?
C36 C35 C39 120.8(2) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.2(2) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 118.9(2) . . ?
C36 C37 C40 121.2(2) . . ?
C38 C37 C40 119.9(2) . . ?
C33 C38 C37 120.5(2) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
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 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 P2 121.70(16) . . ?
C46 C41 P2 118.77(16) . . ?
C46 C41 C42 119.3(2) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.1(2) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C44 117.9(2) . . ?
C42 C43 C47 121.0(2) . . ?
C44 C43 C47 121.1(2) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 C43 122.4(2) . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C46 118.3(2) . . ?
C44 C45 C48 121.5(2) . . ?
C46 C45 C48 120.1(2) . . ?
C41 C46 C45 120.9(2) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
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 . . ?
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 . . ?
Ir1 C49 H49 113.7 . . ?
C50 C49 Ir1 73.88(12) . . ?
C50 C49 H49 113.7 . . ?
C50 C49 C56 125.1(2) . . ?
C56 C49 Ir1 109.80(14) . . ?
C56 C49 H49 113.7 . . ?
Ir1 C50 H50 114.2 . . ?
C49 C50 Ir1 69.29(12) . . ?
C49 C50 H50 114.2 . . ?
C49 C50 C51 123.4(2) . . ?
C51 C50 Ir1 113.71(14) . . ?
C51 C50 H50 114.2 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C50 C51 C52 111.09(18) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 C51 112.90(19) . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
Ir1 C53 H53 113.4 . . ?
C52 C53 Ir1 110.18(14) . . ?
C52 C53 H53 113.4 . . ?
C54 C53 Ir1 72.55(12) . . ?
C54 C53 C52 126.5(2) . . ?
C54 C53 H53 113.4 . . ?
Ir1 C54 H54 113.6 . . ?
C53 C54 Ir1 70.86(12) . . ?
C53 C54 H54 113.6 . . ?
C53 C54 C55 125.5(2) . . ?
C55 C54 Ir1 112.17(14) . . ?
C55 C54 H54 113.6 . . ?
C54 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
C54 C55 C56 112.89(18) . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C49 C56 C55 113.82(18) . . ?
C49 C56 H56A 108.8 . . ?
C49 C56 H56B 108.8 . . ?
C55 C56 H56A 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C58 C57 C62 115.96(19) . . ?
C58 C57 B1 123.32(18) . . ?
C62 C57 B1 119.97(18) . . ?
C57 C58 H58 118.9 . . ?
C57 C58 C59 122.1(2) . . ?
C59 C58 H58 118.9 . . ?
C58 C59 C63 118.8(2) . . ?
C60 C59 C58 120.6(2) . . ?
C60 C59 C63 120.6(2) . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.6(2) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 C64 118.88(19) . . ?
C62 C61 C60 120.5(2) . . ?
C62 C61 C64 120.43(19) . . ?
C57 C62 H62 118.9 . . ?
C61 C62 C57 122.2(2) . . ?
C61 C62 H62 118.9 . . ?
F1 C63 F2 105.9(2) . . ?
F1 C63 C59 113.2(2) . . ?
F2 C63 C59 113.1(2) . . ?
F3 C63 F1 105.7(2) . . ?
F3 C63 F2 106.1(2) . . ?
F3 C63 C59 112.24(19) . . ?
F4 C64 F5 105.54(18) . . ?
F4 C64 F6 106.87(18) . . ?
F4 C64 C61 113.01(19) . . ?
F5 C64 C61 111.88(18) . . ?
F6 C64 F5 105.57(18) . . ?
F6 C64 C61 113.37(18) . . ?
C66 C65 C70 116.1(2) . . ?
C66 C65 B1 122.29(18) . . ?
C70 C65 B1 120.53(19) . . ?
C65 C66 H66 119.0 . . ?
C67 C66 C65 122.1(2) . . ?
C67 C66 H66 119.0 . . ?
C66 C67 C71 118.5(2) . . ?
C68 C67 C66 120.8(2) . . ?
C68 C67 C71 120.6(2) . . ?
C67 C68 H68 121.0 . . ?
C69 C68 C67 118.1(2) . . ?
C69 C68 H68 121.0 . . ?
C68 C69 C72 120.2(2) . . ?
C70 C69 C68 120.7(2) . . ?
C70 C69 C72 119.0(2) . . ?
C65 C70 H70 118.9 . . ?
C69 C70 C65 122.2(2) . . ?
C69 C70 H70 118.9 . . ?
F7 C71 C67 112.3(2) . . ?
F8 C71 F7 105.5(2) . . ?
F8 C71 F9 106.73(19) . . ?
F8 C71 C67 112.51(19) . . ?
F9 C71 F7 106.2(2) . . ?
F9 C71 C67 113.1(2) . . ?
F10 C72 F11 104.1(4) . . ?
F10 C72 F12 117.5(6) . . ?
F10 C72 C69 115.0(3) . . ?
F10A C72 F12A 100.7(4) . . ?
F10A C72 C69 116.8(3) . . ?
F11 C72 C69 107.2(3) . . ?
F11A C72 F10A 113.0(6) . . ?
F11A C72 F12A 98.5(5) . . ?
F11A C72 C69 115.7(5) . . ?
F12 C72 F11 97.4(4) . . ?
F12 C72 C69 113.0(4) . . ?
F12A C72 C69 109.2(3) . . ?
C74 C73 B1 122.75(19) . . ?
C78 C73 C74 115.87(19) . . ?
C78 C73 B1 121.06(18) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 C73 122.1(2) . . ?
C75 C74 H74 118.9 . . ?
C74 C75 C79 118.7(2) . . ?
C76 C75 C74 121.1(2) . . ?
C76 C75 C79 120.2(2) . . ?
C75 C76 H76 121.1 . . ?
C75 C76 C77 117.7(2) . . ?
C77 C76 H76 121.1 . . ?
C76 C77 C78 120.9(2) . . ?
C76 C77 C80 120.7(2) . . ?
C78 C77 C80 118.3(2) . . ?
C73 C78 H78 118.9 . . ?
C77 C78 C73 122.3(2) . . ?
C77 C78 H78 118.9 . . ?
F13 C79 C75 112.97(19) . . ?
F14 C79 F13 106.2(2) . . ?
F14 C79 F15 106.0(2) . . ?
F14 C79 C75 112.73(19) . . ?
F15 C79 F13 105.44(19) . . ?
F15 C79 C75 112.84(19) . . ?
F16 C80 F17 106.70(19) . . ?
F16 C80 F18 106.36(18) . . ?
F16 C80 C77 113.18(19) . . ?
F17 C80 F18 105.53(19) . . ?
F17 C80 C77 112.08(19) . . ?
F18 C80 C77 112.44(19) . . ?
C82 C81 B1 117.11(18) . . ?
C86 C81 C82 115.99(19) . . ?
C86 C81 B1 126.59(18) . . ?
C81 C82 H82 118.7 . . ?
C83 C82 C81 122.6(2) . . ?
C83 C82 H82 118.7 . . ?
C82 C83 C84 120.77(19) . . ?
C82 C83 C87 120.2(2) . . ?
C84 C83 C87 119.0(2) . . ?
C83 C84 H84 121.1 . . ?
C85 C84 C83 117.8(2) . . ?
C85 C84 H84 121.1 . . ?
C84 C85 C86 121.12(19) . . ?
C84 C85 C88 117.67(19) . . ?
C86 C85 C88 121.19(19) . . ?
C81 C86 C85 121.70(19) . . ?
C81 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
F19 C87 F21 106.2(2) . . ?
F19 C87 C83 114.0(2) . . ?
F20 C87 F19 107.0(2) . . ?
F20 C87 F21 104.3(3) . . ?
F20 C87 C83 113.4(2) . . ?
F21 C87 C83 111.2(2) . . ?
F22 C88 F23 105.49(19) . . ?
F22 C88 C85 112.28(19) . . ?
F23 C88 C85 111.94(19) . . ?
F24 C88 F22 107.5(2) . . ?
F24 C88 F23 106.0(2) . . ?
F24 C88 C85 113.16(19) . . ?
C57 B1 C73 113.12(17) . . ?
C65 B1 C57 112.45(17) . . ?
C65 B1 C73 102.36(17) . . ?
C65 B1 C81 116.21(17) . . ?
C81 B1 C57 102.19(16) . . ?
C81 B1 C73 110.94(16) . . ?
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 2.3576(5) . ?
Ir1 P2 2.3405(5) . ?
Ir1 C49 2.174(2) . ?
Ir1 C50 2.233(2) . ?
Ir1 C53 2.211(2) . ?
Ir1 C54 2.233(2) . ?
P1 C1 1.827(2) . ?
P1 C9 1.836(2) . ?
P1 C17 1.834(2) . ?
P2 C25 1.843(2) . ?
P2 C33 1.819(2) . ?
P2 C41 1.821(2) . ?
C1 C2 1.410(3) . ?
C1 C6 1.390(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(3) . ?
C3 C4 1.394(3) . ?
C3 C7 1.512(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 C6 1.396(3) . ?
C5 C8 1.510(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.396(3) . ?
C9 C14 1.388(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(3) . ?
C11 C12 1.397(4) . ?
C11 C15 1.511(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(4) . ?
C13 C14 1.400(3) . ?
C13 C16 1.512(3) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.397(3) . ?
C17 C22 1.392(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(3) . ?
C19 C20 1.393(3) . ?
C19 C23 1.508(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 C22 1.399(3) . ?
C21 C24 1.512(3) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.397(3) . ?
C25 C30 1.397(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.397(3) . ?
C27 C28 1.389(3) . ?
C27 C31 1.506(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(3) . ?
C29 C30 1.396(3) . ?
C29 C32 1.511(3) . ?
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 1.403(3) . ?
C33 C38 1.389(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(3) . ?
C35 C36 1.395(3) . ?
C35 C39 1.504(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(3) . ?
C37 C38 1.398(3) . ?
C37 C40 1.510(3) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.397(3) . ?
C41 C46 1.390(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(3) . ?
C43 C44 1.398(3) . ?
C43 C47 1.510(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(3) . ?
C45 C46 1.396(3) . ?
C45 C48 1.510(3) . ?
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 H49 0.9800 . ?
C49 C50 1.393(3) . ?
C49 C56 1.513(3) . ?
C50 H50 0.9800 . ?
C50 C51 1.525(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.528(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.505(3) . ?
C53 H53 0.9800 . ?
C53 C54 1.395(3) . ?
C54 H54 0.9800 . ?
C54 C55 1.518(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.544(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
F1 C63 1.329(3) . ?
F2 C63 1.332(3) . ?
F3 C63 1.323(3) . ?
F4 C64 1.338(3) . ?
F5 C64 1.352(3) . ?
F6 C64 1.340(3) . ?
F7 C71 1.341(3) . ?
F8 C71 1.329(3) . ?
F9 C71 1.334(3) . ?
F10 C72 1.201(5) . ?
F10A C72 1.272(5) . ?
F11 C72 1.458(5) . ?
F11A C72 1.240(8) . ?
F12 C72 1.320(7) . ?
F12A C72 1.469(5) . ?
F13 C79 1.339(3) . ?
F14 C79 1.335(3) . ?
F15 C79 1.335(3) . ?
F16 C80 1.335(3) . ?
F17 C80 1.341(3) . ?
F18 C80 1.345(3) . ?
F19 C87 1.321(3) . ?
F20 C87 1.305(3) . ?
F21 C87 1.338(3) . ?
F22 C88 1.340(3) . ?
F23 C88 1.343(3) . ?
F24 C88 1.327(3) . ?
C57 C58 1.396(3) . ?
C57 C62 1.408(3) . ?
C57 B1 1.636(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.397(3) . ?
C59 C60 1.383(3) . ?
C59 C63 1.498(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.391(3) . ?
C61 C62 1.387(3) . ?
C61 C64 1.495(3) . ?
C62 H62 0.9300 . ?
C65 C66 1.394(3) . ?
C65 C70 1.403(3) . ?
C65 B1 1.630(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.393(3) . ?
C67 C68 1.389(3) . ?
C67 C71 1.499(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.388(3) . ?
C69 C70 1.391(3) . ?
C69 C72 1.505(3) . ?
C70 H70 0.9300 . ?
C73 C74 1.400(3) . ?
C73 C78 1.396(3) . ?
C73 B1 1.641(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.393(3) . ?
C75 C76 1.386(3) . ?
C75 C79 1.497(3) . ?
C76 H76 0.9300 . ?
C76 C77 1.390(3) . ?
C77 C78 1.394(3) . ?
C77 C80 1.495(3) . ?
C78 H78 0.9300 . ?
C81 C82 1.404(3) . ?
C81 C86 1.397(3) . ?
C81 B1 1.635(3) . ?
C82 H82 0.9300 . ?
C82 C83 1.382(3) . ?
C83 C84 1.392(3) . ?
C83 C87 1.487(3) . ?
C84 H84 0.9300 . ?
C84 C85 1.389(3) . ?
C85 C86 1.398(3) . ?
C85 C88 1.497(3) . ?
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
14.0000 12.9999 -2.0013 -0.8241 -0.5425 0.0165
-14.0000 -12.9999 2.0013 0.8241 0.5425 -0.0165
-5.0000 20.0000 -12.0002 -0.1654 -0.1272 0.9725
9.0000 -17.0000 10.9998 -0.0378 -0.0364 -0.9826
-16.0000 10.0000 11.9999 -0.0575 0.8043 0.5842
16.0000 -10.0000 -11.9999 0.0575 -0.8043 -0.5842
-5.0000 -12.0000 24.9998 -0.0554 0.7515 -0.6469
6.0000 11.0000 -25.9998 0.0765 -0.8068 0.6031
-1.0000 -10.0000 25.9994 -0.2752 0.6343 -0.7220
-13.0000 13.0000 14.9995 -0.3222 0.7650 0.5360
5.0000 -14.9999 -18.9988 0.7475 -0.5785 -0.2900
-0.0000 -4.0000 26.9991 -0.5180 0.6142 -0.5835
-9.0000 16.0000 15.9991 -0.5729 0.6464 0.4918
