#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:04:58 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517690.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_4517690
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_absolute_configuration ad
_chemical_formula_moiety         'C24 H34 Ir P2, C32 H12 B F24, 0.5(C4 H10 O)'
_chemical_formula_sum            'C58 H51 B F24 Ir O0.5 P2'
_chemical_formula_weight         1476.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.2564(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.17636(16)
_cell_length_b                   38.6268(5)
_cell_length_c                   12.77708(18)
_cell_measurement_reflns_used    41471
_cell_measurement_temperature    100.4(8)
_cell_measurement_theta_max      27.6550
_cell_measurement_theta_min      2.5470
_cell_volume                     5913.47(14)
_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      100.4(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3012
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω      2.00  86.00   1.00   12.00    --   18.25  57.00 150.00   84
  2  ω      2.00  86.00   1.00   12.00    --   18.25  57.00-120.00   84
  3  ω    -49.00  45.00   1.00   12.00    --   18.25 -77.00  30.00   94
  4  ω    -49.00  35.00   1.00   12.00    --   18.25 -57.00 -30.00   84
  5  ω    -48.00  27.00   1.00   12.00    --  -18.49  19.00 -30.00   75
  6  ω      3.00  68.00   1.00   12.00    --   18.25  57.00 -30.00   65
  7  ω     18.00  44.00   1.00   12.00    --   18.25 -99.00-180.00   26
  8  ω     58.00  83.00   1.00   12.00    --   18.25  38.00  60.00   25
  9  ω     54.00  80.00   1.00   12.00    --   18.25 178.00 -30.00   26
 10  ω     -9.00  17.00   1.00   12.00    --   18.25  19.00 120.00   26
 11  ω     -4.00  65.00   1.00   12.00    --   18.25  77.00  30.00   69
;
_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      -0.0383809000
_diffrn_orient_matrix_UB_12      0.0136917000
_diffrn_orient_matrix_UB_13      -0.0150336000
_diffrn_orient_matrix_UB_21      -0.0448641000
_diffrn_orient_matrix_UB_22      -0.0112278000
_diffrn_orient_matrix_UB_23      0.0050247000
_diffrn_orient_matrix_UB_31      0.0045105000
_diffrn_orient_matrix_UB_32      0.0048390000
_diffrn_orient_matrix_UB_33      0.0541523000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            85932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.129
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63724
_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    1.659
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.255
_refine_diff_density_max         0.763
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.452(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1625
_refine_ls_number_reflns         27088
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0358
_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)+(0.0287P)²+1.1393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                25700
_reflns_number_total             27088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c01718_si_002.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 4517689--4517702.cif.'
_cod_original_cell_volume        5913.46(15)
_cod_original_formula_sum        'C58 H51 B F24 Ir O0.50 P2'
_cod_database_code               4517690
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C58H80BF24IrO1P2
_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.
;
_shelx_estimated_absorpt_t_max   0.577
_shelx_estimated_absorpt_t_min   0.459
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.548(4)
 0.452(4)
2. 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
3. Uiso/Uaniso restraints and constraints
F4A \\sim F5A \\sim F6A \\sim C32A \\sim F4B \\sim F5B \\sim F6B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
F19A \\sim F20A \\sim F21A \\sim C55A \\sim F19B \\sim F20B \\sim F21B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C54) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 F7, F8, F9, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F19B)=Sof(F20B)=Sof(F21B)=1-FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=FVAR(1)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C1A(H1A), C2A(H2A), C5A(H5A), C6A(H6A)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C3A(H3AB,H3AA), C4A(H4AB,
 H4AA), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C58(H58A,H58B), C59(H59A,H59B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 C16A(H16A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A),
 C26(H26), C28(H28), C30(H30), C34(H34), C36(H36), C38(H38), C42(H42), C44(H44),
  C46(H46), C50(H50), C52(H52), C54(H54), C26A(H26A), C28A(H28A), C30A(H30A),
 C34A(H34A), C36A(H36A), C38A(H38A), C42A(H42A), C44A(H44A), C46A(H46A),
 C50A(H50A), C52A(H52A), C54A(H54A)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10D,H10E,H10F), C17(H17D,H17E,H17F), C18(H18D,H18E,
 H18F), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C17A(H17A,H17B,H17C),
 C18A(H18A,H18B,H18C), C57(H57A,H57B,H57C), C60(H60A,H60B,H60C)
;
_olex2_date_sample_data_collection 2018-12-12
_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 1.630
_oxdiff_exptl_absorpt_empirical_full_min 0.589
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.72500(2) 0.51303(2) 0.44039(2) 0.01242(6) Uani 1 1 d . . . . .
P1 P 0.90214(15) 0.53632(5) 0.49269(13) 0.0170(4) Uani 1 1 d . . . . .
P2 P 0.70279(14) 0.53695(5) 0.27021(12) 0.0132(3) Uani 1 1 d . . . . .
C1 C 0.7013(6) 0.5038(2) 0.6062(5) 0.0250(18) Uani 1 1 d . U . . .
H1 H 0.748971 0.518244 0.658763 0.030 Uiso 1 1 calc R . . . .
C2 C 0.7560(6) 0.4757(2) 0.5728(5) 0.0248(17) Uani 1 1 d . . . . .
H2 H 0.834509 0.473757 0.606691 0.030 Uiso 1 1 calc R . . . .
C3 C 0.7018(7) 0.4415(2) 0.5364(6) 0.035(2) Uani 1 1 d . . . . .
H3A H 0.690357 0.428428 0.598474 0.042 Uiso 1 1 calc R . . . .
H3B H 0.752473 0.428325 0.501193 0.042 Uiso 1 1 calc R . . . .
C4 C 0.5910(6) 0.4449(2) 0.4615(5) 0.0269(17) Uani 1 1 d . . . . .
H4A H 0.579201 0.424543 0.416463 0.032 Uiso 1 1 calc R . . . .
H4B H 0.531565 0.445783 0.502873 0.032 Uiso 1 1 calc R . . . .
C5 C 0.5846(5) 0.47675(18) 0.3921(5) 0.0171(15) Uani 1 1 d . . . . .
H5 H 0.570417 0.471539 0.315843 0.021 Uiso 1 1 calc R . . . .
C6 C 0.5426(5) 0.5090(2) 0.4166(5) 0.0198(16) Uani 1 1 d . . . . .
H6 H 0.503460 0.521721 0.354746 0.024 Uiso 1 1 calc R . . . .
C7 C 0.5020(6) 0.5169(3) 0.5193(5) 0.0301(19) Uani 1 1 d . . . . .
H7A H 0.493041 0.541770 0.524831 0.036 Uiso 1 1 calc R . . . .
H7B H 0.429286 0.506385 0.516749 0.036 Uiso 1 1 calc R . . . .
C8 C 0.5787(6) 0.5043(3) 0.6170(6) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.556509 0.481124 0.633263 0.046 Uiso 1 1 calc R . . . .
H8B H 0.570191 0.519127 0.676334 0.046 Uiso 1 1 calc R . . . .
C9 C 0.9686(6) 0.53166(18) 0.6316(5) 0.0273(17) Uani 1 1 d . . . . .
H9A H 0.920908 0.541181 0.676582 0.041 Uiso 1 1 calc GR . . . .
H9B H 1.038595 0.543766 0.643515 0.041 Uiso 1 1 calc GR . . . .
H9C H 0.981364 0.507569 0.647920 0.041 Uiso 1 1 calc GR . . . .
C10 C 1.0126(6) 0.5201(2) 0.4266(6) 0.0281(18) Uani 1 1 d . . . . .
H10D H 1.019189 0.495496 0.436276 0.042 Uiso 1 1 calc GR . . . .
H10E H 1.081915 0.530965 0.456734 0.042 Uiso 1 1 calc GR . . . .
H10F H 0.994758 0.525298 0.352055 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.9012(6) 0.58307(19) 0.4784(5) 0.0193(15) Uani 1 1 d . . . . .
C12 C 0.8257(6) 0.60190(18) 0.5262(5) 0.0213(15) Uani 1 1 d . . . . .
H12 H 0.777568 0.590224 0.562930 0.026 Uiso 1 1 calc R . . . .
C13 C 0.8211(7) 0.6374(2) 0.5199(6) 0.0295(18) Uani 1 1 d . . . . .
H13 H 0.769883 0.649623 0.551613 0.035 Uiso 1 1 calc R . . . .
C14 C 0.8927(7) 0.6549(2) 0.4662(6) 0.0330(19) Uani 1 1 d . . . . .
H14 H 0.889618 0.678906 0.462023 0.040 Uiso 1 1 calc R . . . .
C15 C 0.9698(7) 0.6369(2) 0.4183(6) 0.0315(19) Uani 1 1 d . . . . .
H15 H 1.017393 0.648851 0.381511 0.038 Uiso 1 1 calc R . . . .
C16 C 0.9747(6) 0.6011(2) 0.4260(5) 0.0236(16) Uani 1 1 d . . . . .
H16 H 1.027446 0.588950 0.395993 0.028 Uiso 1 1 calc R . . . .
C17 C 0.6544(6) 0.58160(19) 0.2689(5) 0.0215(16) Uani 1 1 d . . . . .
H17D H 0.586029 0.582561 0.296374 0.032 Uiso 1 1 calc GR . . . .
H17E H 0.641864 0.590226 0.197334 0.032 Uiso 1 1 calc GR . . . .
H17F H 0.709871 0.595552 0.312447 0.032 Uiso 1 1 calc GR . . . .
C18 C 0.5985(5) 0.5167(2) 0.1691(4) 0.0203(15) Uani 1 1 d . . . . .
H18D H 0.620241 0.493272 0.158138 0.030 Uiso 1 1 calc GR . . . .
H18E H 0.592641 0.529370 0.103707 0.030 Uiso 1 1 calc GR . . . .
H18F H 0.527636 0.516766 0.192105 0.030 Uiso 1 1 calc GR . . . .
C19 C 0.8198(5) 0.53825(18) 0.1999(5) 0.0153(14) Uani 1 1 d . . . . .
C20 C 0.8754(6) 0.5684(2) 0.1837(5) 0.0233(17) Uani 1 1 d . . . . .
H20 H 0.851692 0.589274 0.208301 0.028 Uiso 1 1 calc R . . . .
C21 C 0.9667(6) 0.5681(2) 0.1310(6) 0.0295(18) Uani 1 1 d . . . . .
H21 H 1.002772 0.588646 0.119655 0.035 Uiso 1 1 calc R . . . .
C22 C 1.0026(6) 0.5370(2) 0.0962(5) 0.0320(19) Uani 1 1 d . . . . .
H22 H 1.064243 0.536537 0.062492 0.038 Uiso 1 1 calc R . . . .
C23 C 0.9479(6) 0.5067(2) 0.1110(5) 0.0282(17) Uani 1 1 d . . . . .
H23 H 0.971726 0.485900 0.085834 0.034 Uiso 1 1 calc R . . . .
C24 C 0.8578(5) 0.50706(19) 0.1632(5) 0.0204(16) Uani 1 1 d . . . . .
H24 H 0.822053 0.486435 0.174106 0.024 Uiso 1 1 calc R . . . .
Ir1A Ir 0.22227(2) 0.78630(2) 0.96273(2) 0.01245(6) Uani 1 1 d . . . . .
P1A P 0.20493(14) 0.76721(5) 0.78800(12) 0.0125(3) Uani 1 1 d . . . . .
P2A P 0.39561(14) 0.76045(5) 1.01636(14) 0.0175(4) Uani 1 1 d . . . . .
C1A C 0.1981(6) 0.79412(19) 1.1291(5) 0.0195(16) Uani 1 1 d . . . . .
H1A H 0.244031 0.778957 1.180726 0.023 Uiso 1 1 calc R . . . .
C2A C 0.0408(5) 0.7918(2) 0.9398(5) 0.0184(15) Uani 1 1 d . . . . .
H2A H 0.001081 0.780025 0.876288 0.022 Uiso 1 1 calc R . . . .
C3A C -0.0005(6) 0.7825(3) 1.0397(5) 0.0283(18) Uani 1 1 d . . . . .
H3AB H -0.006805 0.757501 1.043540 0.034 Uiso 1 1 calc R . . . .
H3AA H -0.074416 0.792200 1.036866 0.034 Uiso 1 1 calc R . . . .
C4A C 0.0943(6) 0.85508(19) 0.9914(5) 0.0239(16) Uani 1 1 d . . . . .
H4AB H 0.036966 0.853923 1.035115 0.029 Uiso 1 1 calc R . . . .
H4AA H 0.081668 0.875883 0.948358 0.029 Uiso 1 1 calc R . . . .
C5A C 0.0844(5) 0.82371(19) 0.9188(5) 0.0190(15) Uani 1 1 d . . . . .
H5A H 0.070419 0.829697 0.843067 0.023 Uiso 1 1 calc R . . . .
C6A C 0.2555(6) 0.82208(18) 1.0971(5) 0.0190(15) Uani 1 1 d . . . . .
H6A H 0.334207 0.822719 1.131063 0.023 Uiso 1 1 calc R . . . .
C7A C 0.2086(6) 0.85737(19) 1.0632(6) 0.0250(17) Uani 1 1 d . . . . .
H7AA H 0.259904 0.869361 1.025746 0.030 Uiso 1 1 calc R . . . .
H7AB H 0.202126 0.870808 1.125997 0.030 Uiso 1 1 calc R . . . .
C8A C 0.0763(6) 0.79555(19) 1.1407(5) 0.0219(17) Uani 1 1 d . . . . .
H8AA H 0.056565 0.819210 1.154829 0.026 Uiso 1 1 calc R . . . .
H8AB H 0.065378 0.781438 1.200812 0.026 Uiso 1 1 calc R . . . .
C9A C 0.1621(6) 0.72290(18) 0.7673(5) 0.0213(16) Uani 1 1 d . . . . .
H9AA H 0.218223 0.708016 0.805973 0.032 Uiso 1 1 calc GR . . . .
H9AB H 0.152250 0.717542 0.692813 0.032 Uiso 1 1 calc GR . . . .
H9AC H 0.092904 0.719431 0.791940 0.032 Uiso 1 1 calc GR . . . .
C10A C 0.0994(5) 0.7887(2) 0.6895(4) 0.0184(13) Uani 1 1 d . . . . .
H10A H 0.028214 0.787436 0.711736 0.028 Uiso 1 1 calc GR . . . .
H10B H 0.094933 0.777476 0.621899 0.028 Uiso 1 1 calc GR . . . .
H10C H 0.119635 0.812560 0.683257 0.028 Uiso 1 1 calc GR . . . .
C11A C 0.3266(5) 0.77208(18) 0.7246(5) 0.0146(14) Uani 1 1 d . . . . .
C12A C 0.3645(6) 0.8055(2) 0.7118(6) 0.0271(17) Uani 1 1 d . . . . .
H12A H 0.328629 0.824275 0.736173 0.033 Uiso 1 1 calc R . . . .
C13A C 0.4564(6) 0.8107(2) 0.6623(7) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.480708 0.833066 0.651949 0.047 Uiso 1 1 calc R . . . .
C14A C 0.5110(5) 0.7828(3) 0.6291(5) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.573196 0.786389 0.597392 0.044 Uiso 1 1 calc R . . . .
C15A C 0.4747(6) 0.7499(2) 0.6421(6) 0.035(2) Uani 1 1 d . . . . .
H15A H 0.512553 0.731281 0.619240 0.042 Uiso 1 1 calc R . . . .
C16A C 0.3810(6) 0.7439(2) 0.6897(5) 0.0254(17) Uani 1 1 d . . . . .
H16A H 0.355833 0.721462 0.697657 0.030 Uiso 1 1 calc R . . . .
C17A C 0.4491(7) 0.7571(2) 1.1586(5) 0.0326(19) Uani 1 1 d . . . . .
H17A H 0.451218 0.779657 1.190291 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.522971 0.747497 1.169693 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.401109 0.742285 1.190805 0.049 Uiso 1 1 calc GR . . . .
C18A C 0.5115(6) 0.7814(2) 0.9708(6) 0.0326(18) Uani 1 1 d . . . . .
H18A H 0.498587 0.781543 0.894432 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.579107 0.769060 0.997135 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.518090 0.804814 0.996586 0.049 Uiso 1 1 calc GR . . . .
C19A C 0.3994(6) 0.71571(18) 0.9765(5) 0.0179(15) Uani 1 1 d . . . . .
C20A C 0.4753(7) 0.7024(2) 0.9181(6) 0.0307(18) Uani 1 1 d . . . . .
H20A H 0.530375 0.716447 0.898814 0.037 Uiso 1 1 calc R . . . .
C21A C 0.4678(8) 0.6675(3) 0.8886(7) 0.048(3) Uani 1 1 d . . . . .
H21A H 0.519147 0.658383 0.850279 0.058 Uiso 1 1 calc R . . . .
C22A C 0.3866(8) 0.6467(2) 0.9149(7) 0.047(2) Uani 1 1 d . . . . .
H22A H 0.381535 0.623814 0.892181 0.056 Uiso 1 1 calc R . . . .
C23A C 0.3124(7) 0.6593(2) 0.9744(6) 0.034(2) Uani 1 1 d . . . . .
H23A H 0.258522 0.644789 0.994144 0.041 Uiso 1 1 calc R . . . .
C24A C 0.3183(6) 0.6931(2) 1.0045(6) 0.0256(17) Uani 1 1 d . . . . .
H24A H 0.267500 0.701536 1.044660 0.031 Uiso 1 1 calc R . . . .
F1 F 0.1534(4) 0.47208(17) 1.2844(5) 0.077(2) Uani 1 1 d . . . . .
F2 F 0.3228(4) 0.45861(15) 1.3190(4) 0.0594(16) Uani 1 1 d . . . . .
F3 F 0.2143(6) 0.43928(17) 1.1792(4) 0.081(2) Uani 1 1 d . . . . .
F4 F 0.3770(4) 0.58997(13) 1.3284(3) 0.0398(13) Uani 1 1 d . . . . .
F5 F 0.3840(5) 0.61456(12) 1.1806(4) 0.0584(15) Uani 1 1 d . . . . .
F6 F 0.2272(5) 0.60735(18) 1.2339(6) 0.099(3) Uani 1 1 d . . . . .
F7 F 0.0333(4) 0.62668(18) 0.9186(4) 0.066(2) Uani 1 1 d . U . . .
F8 F -0.0728(4) 0.60881(13) 0.7804(4) 0.0415(13) Uani 1 1 d . U . . .
F9 F 0.0137(4) 0.65566(11) 0.7739(5) 0.0558(15) Uani 1 1 d . U . . .
F10 F 0.3959(3) 0.60304(13) 0.5744(3) 0.0349(12) Uani 1 1 d . . . . .
F11 F 0.2436(4) 0.62948(13) 0.5098(4) 0.0448(13) Uani 1 1 d . . . . .
F12 F 0.2567(4) 0.57517(12) 0.4883(3) 0.0419(12) Uani 1 1 d . . . . .
F13 F 0.6845(5) 0.59711(15) 0.9517(5) 0.0647(18) Uani 1 1 d . . . . .
F14 F 0.6711(5) 0.58819(17) 0.7874(4) 0.068(2) Uani 1 1 d . . . . .
F15 F 0.8052(4) 0.56621(13) 0.8973(4) 0.0450(14) Uani 1 1 d . . . . .
F16 F 0.7454(3) 0.44274(12) 0.9857(3) 0.0266(10) Uani 1 1 d . . . . .
F17 F 0.6855(3) 0.43703(11) 0.8180(3) 0.0244(10) Uani 1 1 d . . . . .
F18 F 0.5824(3) 0.42083(11) 0.9297(3) 0.0241(9) Uani 1 1 d . . . . .
F19 F 0.3434(4) 0.43017(18) 0.5910(5) 0.067(2) Uani 1 1 d . . . . .
F20 F 0.2058(4) 0.39652(12) 0.5775(4) 0.0381(12) Uani 1 1 d . . . . .
F21 F 0.1879(7) 0.44431(17) 0.4974(4) 0.083(3) Uani 1 1 d . . . . .
F22 F -0.1045(3) 0.47178(11) 0.8337(3) 0.0264(10) Uani 1 1 d . . . . .
F23 F -0.0177(3) 0.43245(12) 0.9345(3) 0.0305(11) Uani 1 1 d . . . . .
F24 F -0.0964(4) 0.41989(13) 0.7748(4) 0.0360(13) Uani 1 1 d . . . . .
C25 C 0.2954(5) 0.52470(16) 1.0100(5) 0.0111(13) Uani 1 1 d . . . . .
C26 C 0.2765(5) 0.49559(18) 1.0702(5) 0.0142(14) Uani 1 1 d . . . . .
H26 H 0.266931 0.474121 1.036845 0.017 Uiso 1 1 calc R . . . .
C27 C 0.2717(5) 0.49773(19) 1.1779(5) 0.0202(15) Uani 1 1 d . . . . .
C28 C 0.2848(6) 0.5292(2) 1.2302(5) 0.0232(17) Uani 1 1 d . . . . .
H28 H 0.278923 0.530902 1.301586 0.028 Uiso 1 1 calc R . . . .
C29 C 0.3066(5) 0.55794(18) 1.1739(5) 0.0178(14) Uani 1 1 d . . . . .
C30 C 0.3110(5) 0.55570(18) 1.0657(5) 0.0158(14) Uani 1 1 d . . . . .
H30 H 0.324952 0.575691 1.029654 0.019 Uiso 1 1 calc R . . . .
C31 C 0.2459(7) 0.4666(2) 1.2382(6) 0.036(2) Uani 1 1 d . . . . .
C32 C 0.3235(6) 0.5926(2) 1.2278(6) 0.0308(18) Uani 1 1 d . . . . .
C33 C 0.2543(5) 0.55688(17) 0.8177(5) 0.0112(13) Uani 1 1 d . . . . .
C34 C 0.1667(5) 0.57642(17) 0.8445(5) 0.0130(13) Uani 1 1 d . . . . .
H34 H 0.138427 0.570619 0.905193 0.016 Uiso 1 1 calc R . . . .
C35 C 0.1201(5) 0.60463(17) 0.7823(5) 0.0144(13) Uani 1 1 d . . . . .
C36 C 0.1568(5) 0.61353(18) 0.6901(5) 0.0197(15) Uani 1 1 d . . . . .
H36 H 0.125178 0.632006 0.648717 0.024 Uiso 1 1 calc R . . . .
C37 C 0.2422(5) 0.59418(18) 0.6608(5) 0.0176(14) Uani 1 1 d . . . . .
C38 C 0.2887(5) 0.56629(18) 0.7230(5) 0.0152(14) Uani 1 1 d . . . . .
H38 H 0.344792 0.553465 0.700369 0.018 Uiso 1 1 calc R . . . .
C39 C 0.0255(6) 0.62429(18) 0.8157(6) 0.0223(15) Uani 1 1 d . U . . .
C40 C 0.2854(6) 0.6009(2) 0.5594(6) 0.0276(19) Uani 1 1 d . . . . .
C41 C 0.4397(5) 0.51834(16) 0.8840(4) 0.0100(13) Uani 1 1 d . . . . .
C42 C 0.5118(5) 0.54598(18) 0.8819(5) 0.0123(13) Uani 1 1 d . . . . .
H42 H 0.482080 0.568215 0.875102 0.015 Uiso 1 1 calc R . . . .
C43 C 0.6267(5) 0.54206(18) 0.8896(5) 0.0127(14) Uani 1 1 d . . . . .
C44 C 0.6737(5) 0.5095(2) 0.9006(4) 0.0144(14) Uani 1 1 d . . . . .
H44 H 0.750216 0.506491 0.905562 0.017 Uiso 1 1 calc R . . . .
C45 C 0.6042(6) 0.48124(18) 0.9041(5) 0.0133(14) Uani 1 1 d . . . . .
C46 C 0.4901(5) 0.48553(17) 0.8968(5) 0.0111(13) Uani 1 1 d . . . . .
H46 H 0.445681 0.466139 0.900414 0.013 Uiso 1 1 calc R . . . .
C47 C 0.6955(6) 0.5729(2) 0.8804(6) 0.0221(16) Uani 1 1 d . . . . .
C48 C 0.6535(5) 0.44539(19) 0.9101(5) 0.0153(14) Uani 1 1 d . . . . .
C49 C 0.2333(5) 0.49033(17) 0.8223(5) 0.0119(13) Uani 1 1 d . . . . .
C50 C 0.2631(5) 0.47303(18) 0.7346(5) 0.0151(14) Uani 1 1 d . . . . .
H50 H 0.328387 0.479576 0.711721 0.018 Uiso 1 1 calc R . . . .
C51 C 0.1990(6) 0.44650(18) 0.6803(5) 0.0135(14) Uani 1 1 d . . . . .
C52 C 0.1002(6) 0.43632(19) 0.7128(5) 0.0163(15) Uani 1 1 d . . . . .
H52 H 0.057355 0.418347 0.678489 0.020 Uiso 1 1 calc R . . . .
C53 C 0.0678(5) 0.45337(16) 0.7962(5) 0.0110(13) Uani 1 1 d . . . . .
C54 C 0.1327(5) 0.48000(17) 0.8489(5) 0.0102(13) Uani 1 1 d . U . . .
H54 H 0.107399 0.491317 0.904348 0.012 Uiso 1 1 calc R . . . .
C55 C 0.2334(6) 0.4301(2) 0.5869(5) 0.0219(16) Uani 1 1 d . . . . .
C56 C -0.0369(6) 0.44407(19) 0.8343(5) 0.0179(15) Uani 1 1 d . . . . .
B1 B 0.3047(6) 0.52253(19) 0.8832(6) 0.0124(16) Uani 1 1 d . . . . .
F1A F 0.4528(3) 0.14159(11) 0.6089(4) 0.0435(12) Uani 1 1 d . . . . .
F2A F 0.5705(4) 0.17870(13) 0.6884(4) 0.0440(13) Uani 1 1 d . . . . .
F3A F 0.4900(4) 0.18768(12) 0.5273(4) 0.0421(12) Uani 1 1 d . . . . .
F4A F 0.2858(14) 0.1717(6) 0.9605(13) 0.075(5) Uani 0.462(16) 1 d . U P A 2
F5A F 0.1409(19) 0.2036(4) 0.9228(13) 0.064(5) Uani 0.462(16) 1 d . U P A 2
F6A F 0.1448(17) 0.1544(4) 0.8539(12) 0.060(4) Uani 0.462(16) 1 d . U P A 2
F7A F -0.1691(4) 0.20783(15) 0.6818(4) 0.0529(17) Uani 1 1 d . . . . .
F8A F -0.2017(4) 0.20405(14) 0.5127(4) 0.0462(14) Uani 1 1 d . . . . .
F9A F -0.3101(4) 0.23363(14) 0.5921(4) 0.0442(13) Uani 1 1 d . . . . .
F10A F -0.1837(4) 0.36437(12) 0.6609(3) 0.0282(11) Uani 1 1 d . . . . .
F11A F -0.2530(3) 0.35537(11) 0.4976(3) 0.0247(10) Uani 1 1 d . . . . .
F12A F -0.0889(3) 0.37736(11) 0.5408(4) 0.0320(11) Uani 1 1 d . . . . .
F13A F 0.2871(6) 0.3444(2) 0.9912(4) 0.097(3) Uani 1 1 d . . . . .
F14A F 0.1487(4) 0.36798(15) 0.8941(4) 0.0459(15) Uani 1 1 d . . . . .
F15A F 0.2989(5) 0.39520(17) 0.9296(5) 0.068(2) Uani 1 1 d . . . . .
F16A F 0.5908(4) 0.37790(13) 0.7193(4) 0.0347(12) Uani 1 1 d . . . . .
F17A F 0.5111(3) 0.36789(12) 0.5586(3) 0.0296(11) Uani 1 1 d . . . . .
F18A F 0.6005(3) 0.32760(11) 0.6522(3) 0.0246(9) Uani 1 1 d . . . . .
F19A F 0.1859(19) 0.3800(3) 0.3340(10) 0.056(4) Uani 0.52(2) 1 d . U P B 1
F20A F 0.3152(11) 0.3627(4) 0.2507(17) 0.063(4) Uani 0.52(2) 1 d . U P B 1
F21A F 0.1506(13) 0.3599(5) 0.1757(16) 0.046(4) Uani 0.52(2) 1 d . U P B 1
F22A F 0.1120(4) 0.21917(13) 0.1629(4) 0.0404(13) Uani 1 1 d . . . . .
F23A F 0.2494(7) 0.20010(17) 0.2690(5) 0.101(3) Uani 1 1 d . . . . .
F24A F 0.2740(5) 0.23312(17) 0.1470(5) 0.086(2) Uani 1 1 d . . . . .
C25A C 0.2425(5) 0.24060(17) 0.6464(5) 0.0145(13) Uani 1 1 d . . . . .
C26A C 0.3320(5) 0.22340(17) 0.6115(5) 0.0168(14) Uani 1 1 d . . . . .
H26A H 0.359518 0.232205 0.553562 0.020 Uiso 1 1 calc R . . . .
C27A C 0.3797(5) 0.19379(18) 0.6613(6) 0.0218(15) Uani 1 1 d . . . . .
C28A C 0.3414(6) 0.18021(18) 0.7485(5) 0.0233(16) Uani 1 1 d . . . . .
H28A H 0.373300 0.160278 0.781757 0.028 Uiso 1 1 calc R . . . .
C29A C 0.2555(6) 0.19669(19) 0.7853(6) 0.0257(17) Uani 1 1 d . . . . .
C30A C 0.2079(5) 0.22638(18) 0.7353(5) 0.0178(14) Uani 1 1 d . . . . .
H30A H 0.150662 0.237201 0.762233 0.021 Uiso 1 1 calc R . . . .
C31A C 0.4737(6) 0.1759(2) 0.6217(7) 0.0315(19) Uani 1 1 d . . . . .
C32A C 0.2107(7) 0.1820(2) 0.8783(6) 0.0345(18) Uani 1 1 d . U . . .
C33A C 0.0560(5) 0.28065(18) 0.5946(4) 0.0124(14) Uani 1 1 d . . . . .
C34A C -0.0177(5) 0.25246(18) 0.5951(5) 0.0135(14) Uani 1 1 d . . . . .
H34A H 0.010971 0.230084 0.600430 0.016 Uiso 1 1 calc R . . . .
C35A C -0.1327(5) 0.25729(18) 0.5877(5) 0.0117(14) Uani 1 1 d . . . . .
C36A C -0.1797(5) 0.2896(2) 0.5772(4) 0.0145(14) Uani 1 1 d . . . . .
H36A H -0.256318 0.292537 0.571505 0.017 Uiso 1 1 calc R . . . .
C37A C -0.1095(5) 0.31797(18) 0.5754(5) 0.0121(14) Uani 1 1 d . . . . .
C38A C 0.0055(5) 0.31344(18) 0.5849(5) 0.0121(14) Uani 1 1 d . . . . .
H38A H 0.050437 0.332893 0.584700 0.014 Uiso 1 1 calc R . . . .
C39A C -0.2045(6) 0.2259(2) 0.5932(6) 0.0228(18) Uani 1 1 d . . . . .
C40A C -0.1582(6) 0.3535(2) 0.5683(5) 0.0189(15) Uani 1 1 d . . . . .
C41A C 0.2611(5) 0.30741(17) 0.6629(5) 0.0101(13) Uani 1 1 d . . . . .
C42A C 0.2314(5) 0.32265(18) 0.7523(5) 0.0134(13) Uani 1 1 d . . . . .
H42A H 0.166049 0.315492 0.774118 0.016 Uiso 1 1 calc R . . . .
C43A C 0.2958(6) 0.34822(19) 0.8105(5) 0.0171(15) Uani 1 1 d . . . . .
C44A C 0.3951(5) 0.35946(18) 0.7834(5) 0.0149(14) Uani 1 1 d . . . . .
H44A H 0.438146 0.376669 0.821769 0.018 Uiso 1 1 calc R . . . .
C45A C 0.4272(5) 0.34347(17) 0.6951(5) 0.0127(13) Uani 1 1 d . . . . .
C46A C 0.3630(5) 0.31823(18) 0.6376(5) 0.0134(14) Uani 1 1 d . . . . .
H46A H 0.388073 0.308076 0.580155 0.016 Uiso 1 1 calc R . . . .
C47A C 0.2587(7) 0.3632(2) 0.9062(6) 0.0300(19) Uani 1 1 d . . . . .
C48A C 0.5314(6) 0.35470(19) 0.6564(5) 0.0183(15) Uani 1 1 d . . . . .
C49A C 0.1989(4) 0.28150(17) 0.4666(4) 0.0114(13) Uani 1 1 d . . . . .
C50A C 0.2008(5) 0.31411(18) 0.4203(5) 0.0135(15) Uani 1 1 d . . . . .
H50A H 0.198172 0.333506 0.462923 0.016 Uiso 1 1 calc R . . . .
C51A C 0.2063(5) 0.31905(18) 0.3149(5) 0.0166(14) Uani 1 1 d . . . . .
C52A C 0.2095(5) 0.29137(18) 0.2476(5) 0.0178(14) Uani 1 1 d . . . . .
H52A H 0.214686 0.294686 0.176549 0.021 Uiso 1 1 calc R . . . .
C53A C 0.2046(5) 0.25837(19) 0.2894(5) 0.0189(15) Uani 1 1 d . . . . .
C54A C 0.1981(5) 0.25352(18) 0.3959(5) 0.0156(14) Uani 1 1 d . . . . .
H54A H 0.193067 0.231112 0.421245 0.019 Uiso 1 1 calc R . . . .
C55A C 0.2085(7) 0.3552(2) 0.2730(6) 0.0279(16) Uani 1 1 d . U . . .
C56A C 0.2091(6) 0.2276(2) 0.2182(6) 0.0277(17) Uani 1 1 d . . . . .
B1A B 0.1893(6) 0.27672(18) 0.5927(5) 0.0102(15) Uani 1 1 d . . . . .
F4B F 0.2644(14) 0.1533(4) 0.9138(12) 0.065(4) Uani 0.538(16) 1 d . U P A 3
F5B F 0.2224(17) 0.2042(4) 0.9522(9) 0.071(5) Uani 0.538(16) 1 d . U P A 3
F6B F 0.1060(11) 0.1739(5) 0.8488(11) 0.069(4) Uani 0.538(16) 1 d . U P A 3
F19B F 0.3001(14) 0.3703(4) 0.3151(17) 0.062(5) Uani 0.48(2) 1 d . U P B 2
F20B F 0.1986(19) 0.3568(6) 0.1715(17) 0.061(5) Uani 0.48(2) 1 d . U P B 2
F21B F 0.1228(14) 0.3727(4) 0.2941(15) 0.054(4) Uani 0.48(2) 1 d . U P B 2
O1 O 0.6864(6) 0.41943(19) 1.2186(6) 0.068(2) Uani 1 1 d . . . . .
C57 C 0.4901(10) 0.4198(3) 1.1530(9) 0.082(4) Uani 1 1 d . . . . .
H57A H 0.507198 0.437290 1.105056 0.122 Uiso 1 1 calc GR . . . .
H57B H 0.469341 0.430556 1.214301 0.122 Uiso 1 1 calc GR . . . .
H57C H 0.429422 0.405802 1.117792 0.122 Uiso 1 1 calc GR . . . .
C58 C 0.5876(8) 0.3981(3) 1.1860(7) 0.054(3) Uani 1 1 d . . . . .
H58A H 0.598506 0.383217 1.127634 0.064 Uiso 1 1 calc R . . . .
H58B H 0.575864 0.383517 1.244870 0.064 Uiso 1 1 calc R . . . .
C59 C 0.7794(10) 0.3995(3) 1.2552(10) 0.086(4) Uani 1 1 d . . . . .
H59A H 0.791483 0.383514 1.199793 0.103 Uiso 1 1 calc R . . . .
H59B H 0.766382 0.385988 1.315792 0.103 Uiso 1 1 calc R . . . .
C60 C 0.8859(11) 0.4220(4) 1.2886(12) 0.119(6) Uani 1 1 d . . . . .
H60A H 0.911762 0.430071 1.226111 0.178 Uiso 1 1 calc GR . . . .
H60B H 0.943151 0.408416 1.330944 0.178 Uiso 1 1 calc GR . . . .
H60C H 0.868464 0.441541 1.329231 0.178 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 0.0033 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'
O O 0.0106 0.0060 '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
-2 53 4 0.0932
14 6 -12 0.1182
-17 -3 1 0.1081
-7 -13 -14 0.1778
2 11 -18 0.1905
9 12 13 0.1156
-8 13 17 0.1599
14 -20 5 0.0829
-7 -49 -1 0.1701
-1 -31 15 0.1765
1 -38 -13 0.1678
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ir1 P2 93.58(6) . . ?
C1 Ir1 P1 93.42(19) . . ?
C1 Ir1 P2 160.2(2) . . ?
C2 Ir1 P1 90.6(2) . . ?
C2 Ir1 P2 161.8(2) . . ?
C2 Ir1 C1 36.4(3) . . ?
C2 Ir1 C5 79.5(3) . . ?
C5 Ir1 P1 163.29(19) . . ?
C5 Ir1 P2 92.03(18) . . ?
C5 Ir1 C1 86.5(3) . . ?
C6 Ir1 P1 158.9(2) . . ?
C6 Ir1 P2 87.29(17) . . ?
C6 Ir1 C1 79.6(2) . . ?
C6 Ir1 C2 95.2(3) . . ?
C6 Ir1 C5 37.1(3) . . ?
C9 P1 Ir1 118.0(3) . . ?
C10 P1 Ir1 117.2(2) . . ?
C10 P1 C9 100.4(3) . . ?
C11 P1 Ir1 111.6(2) . . ?
C11 P1 C9 101.0(3) . . ?
C11 P1 C10 106.7(4) . . ?
C17 P2 Ir1 111.5(2) . . ?
C18 P2 Ir1 116.2(2) . . ?
C18 P2 C17 102.5(4) . . ?
C19 P2 Ir1 120.1(2) . . ?
C19 P2 C17 104.5(3) . . ?
C19 P2 C18 99.8(3) . . ?
Ir1 C1 H1 113.6 . . ?
C2 C1 Ir1 71.3(4) . . ?
C2 C1 H1 113.6 . . ?
C2 C1 C8 124.9(7) . . ?
C8 C1 Ir1 112.3(4) . . ?
C8 C1 H1 113.6 . . ?
Ir1 C2 H2 114.1 . . ?
C1 C2 Ir1 72.3(4) . . ?
C1 C2 H2 114.1 . . ?
C1 C2 C3 125.0(7) . . ?
C3 C2 Ir1 109.3(5) . . ?
C3 C2 H2 114.1 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 C4 114.1(6) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 112.9(6) . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
Ir1 C5 H5 113.4 . . ?
C4 C5 Ir1 113.3(5) . . ?
C4 C5 H5 113.4 . . ?
C6 C5 Ir1 70.7(4) . . ?
C6 C5 C4 125.1(6) . . ?
C6 C5 H5 113.4 . . ?
Ir1 C6 H6 114.2 . . ?
C5 C6 Ir1 72.2(4) . . ?
C5 C6 H6 114.2 . . ?
C5 C6 C7 124.2(7) . . ?
C7 C6 Ir1 110.1(4) . . ?
C7 C6 H6 114.2 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.8(6) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C1 C8 H8A 108.8 . . ?
C1 C8 H8B 108.8 . . ?
C7 C8 C1 113.9(6) . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10D 109.5 . . ?
P1 C10 H10E 109.5 . . ?
P1 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C12 C11 P1 117.9(5) . . ?
C16 C11 P1 123.4(6) . . ?
C16 C11 C12 118.7(7) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(7) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(7) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(7) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.5(7) . . ?
C15 C16 H16 119.8 . . ?
P2 C17 H17D 109.5 . . ?
P2 C17 H17E 109.5 . . ?
P2 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
P2 C18 H18D 109.5 . . ?
P2 C18 H18E 109.5 . . ?
P2 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C20 C19 P2 123.1(5) . . ?
C20 C19 C24 118.3(6) . . ?
C24 C19 P2 118.5(5) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(7) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.1(7) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(7) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(7) . . ?
C23 C24 H24 119.7 . . ?
P1A Ir1A P2A 93.98(6) . . ?
C1A Ir1A P1A 163.48(18) . . ?
C1A Ir1A P2A 92.56(18) . . ?
C2A Ir1A P1A 89.17(16) . . ?
C2A Ir1A P2A 157.5(2) . . ?
C2A Ir1A C1A 79.1(2) . . ?
C2A Ir1A C5A 36.7(3) . . ?
C5A Ir1A P1A 91.63(18) . . ?
C5A Ir1A P2A 164.6(2) . . ?
C5A Ir1A C1A 86.0(2) . . ?
C6A Ir1A P1A 158.1(2) . . ?
C6A Ir1A P2A 90.51(19) . . ?
C6A Ir1A C1A 36.7(2) . . ?
C6A Ir1A C2A 94.8(3) . . ?
C6A Ir1A C5A 79.2(3) . . ?
C9A P1A Ir1A 114.7(2) . . ?
C9A P1A C10A 100.5(4) . . ?
C9A P1A C11A 105.7(3) . . ?
C10A P1A Ir1A 116.7(2) . . ?
C11A P1A Ir1A 116.9(2) . . ?
C11A P1A C10A 100.1(3) . . ?
C17A P2A Ir1A 118.0(3) . . ?
C18A P2A Ir1A 115.6(3) . . ?
C18A P2A C17A 101.1(4) . . ?
C19A P2A Ir1A 113.3(2) . . ?
C19A P2A C17A 101.0(3) . . ?
C19A P2A C18A 106.1(4) . . ?
Ir1A C1A H1A 114.0 . . ?
C6A C1A Ir1A 70.3(4) . . ?
C6A C1A H1A 114.0 . . ?
C6A C1A C8A 123.6(6) . . ?
C8A C1A Ir1A 113.4(4) . . ?
C8A C1A H1A 114.0 . . ?
Ir1A C2A H2A 113.8 . . ?
C3A C2A Ir1A 110.3(4) . . ?
C3A C2A H2A 113.8 . . ?
C5A C2A Ir1A 72.5(4) . . ?
C5A C2A H2A 113.8 . . ?
C5A C2A C3A 125.3(7) . . ?
C2A C3A H3AB 109.0 . . ?
C2A C3A H3AA 109.0 . . ?
C2A C3A C8A 113.0(6) . . ?
H3AB C3A H3AA 107.8 . . ?
C8A C3A H3AB 109.0 . . ?
C8A C3A H3AA 109.0 . . ?
H4AB C4A H4AA 107.9 . . ?
C5A C4A H4AB 109.2 . . ?
C5A C4A H4AA 109.2 . . ?
C5A C4A C7A 112.2(6) . . ?
C7A C4A H4AB 109.2 . . ?
C7A C4A H4AA 109.2 . . ?
Ir1A C5A H5A 113.3 . . ?
C2A C5A Ir1A 70.7(4) . . ?
C2A C5A C4A 125.6(6) . . ?
C2A C5A H5A 113.3 . . ?
C4A C5A Ir1A 113.1(5) . . ?
C4A C5A H5A 113.3 . . ?
Ir1A C6A H6A 113.2 . . ?
C1A C6A Ir1A 72.9(4) . . ?
C1A C6A H6A 113.2 . . ?
C1A C6A C7A 127.0(6) . . ?
C7A C6A Ir1A 109.8(4) . . ?
C7A C6A H6A 113.2 . . ?
C4A C7A H7AA 109.2 . . ?
C4A C7A H7AB 109.2 . . ?
C6A C7A C4A 112.1(6) . . ?
C6A C7A H7AA 109.2 . . ?
C6A C7A H7AB 109.2 . . ?
H7AA C7A H7AB 107.9 . . ?
C1A C8A C3A 111.4(5) . . ?
C1A C8A H8AA 109.4 . . ?
C1A C8A H8AB 109.4 . . ?
C3A C8A H8AA 109.4 . . ?
C3A C8A H8AB 109.4 . . ?
H8AA C8A H8AB 108.0 . . ?
P1A C9A H9AA 109.5 . . ?
P1A C9A H9AB 109.5 . . ?
P1A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
P1A C10A H10A 109.5 . . ?
P1A C10A H10B 109.5 . . ?
P1A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C12A C11A P1A 117.5(5) . . ?
C12A C11A C16A 120.2(6) . . ?
C16A C11A P1A 122.3(5) . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 119.9(7) . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A C12A 119.9(8) . . ?
C14A C13A H13A 120.1 . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A C13A 120.5(7) . . ?
C15A C14A H14A 119.8 . . ?
C14A C15A H15A 119.6 . . ?
C14A C15A C16A 120.9(8) . . ?
C16A C15A H15A 119.6 . . ?
C11A C16A C15A 118.6(7) . . ?
C11A C16A H16A 120.7 . . ?
C15A C16A H16A 120.7 . . ?
P2A C17A H17A 109.5 . . ?
P2A C17A H17B 109.5 . . ?
P2A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
P2A C18A H18A 109.5 . . ?
P2A C18A H18B 109.5 . . ?
P2A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20A C19A P2A 124.1(6) . . ?
C20A C19A C24A 118.0(7) . . ?
C24A C19A P2A 117.9(5) . . ?
C19A C20A H20A 120.5 . . ?
C19A C20A C21A 119.0(8) . . ?
C21A C20A H20A 120.5 . . ?
C20A C21A H21A 119.4 . . ?
C22A C21A C20A 121.2(8) . . ?
C22A C21A H21A 119.4 . . ?
C21A C22A H22A 119.7 . . ?
C21A C22A C23A 120.5(8) . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A H23A 120.3 . . ?
C24A C23A C22A 119.3(8) . . ?
C24A C23A H23A 120.3 . . ?
C19A C24A H24A 119.1 . . ?
C23A C24A C19A 121.8(8) . . ?
C23A C24A H24A 119.1 . . ?
C26 C25 B1 123.0(6) . . ?
C30 C25 C26 115.5(6) . . ?
C30 C25 B1 121.4(6) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.3(7) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C31 120.9(7) . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 C31 118.5(6) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.3(6) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 C30 120.9(6) . . ?
C28 C29 C32 120.2(6) . . ?
C30 C29 C32 118.9(7) . . ?
C25 C30 C29 122.4(6) . . ?
C25 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
F1 C31 C27 111.2(7) . . ?
F2 C31 F1 102.9(7) . . ?
F2 C31 F3 111.1(8) . . ?
F2 C31 C27 114.4(7) . . ?
F3 C31 F1 101.0(7) . . ?
F3 C31 C27 114.7(6) . . ?
F4 C32 C29 112.2(7) . . ?
F5 C32 F4 105.5(6) . . ?
F5 C32 C29 113.6(6) . . ?
F6 C32 F4 105.2(6) . . ?
F6 C32 F5 108.6(8) . . ?
F6 C32 C29 111.2(6) . . ?
C34 C33 B1 123.2(5) . . ?
C38 C33 C34 115.5(6) . . ?
C38 C33 B1 120.9(6) . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.9(6) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C39 118.9(6) . . ?
C36 C35 C34 121.1(6) . . ?
C36 C35 C39 119.9(6) . . ?
C35 C36 H36 121.0 . . ?
C35 C36 C37 118.1(6) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 C38 120.7(6) . . ?
C36 C37 C40 122.3(6) . . ?
C38 C37 C40 116.9(6) . . ?
C33 C38 H38 118.7 . . ?
C37 C38 C33 122.6(6) . . ?
C37 C38 H38 118.7 . . ?
F7 C39 F8 105.7(6) . . ?
F7 C39 F9 109.0(6) . . ?
F7 C39 C35 113.6(6) . . ?
F8 C39 C35 111.2(6) . . ?
F9 C39 F8 104.3(6) . . ?
F9 C39 C35 112.4(6) . . ?
F10 C40 F11 108.0(7) . . ?
F10 C40 F12 106.2(6) . . ?
F10 C40 C37 112.8(6) . . ?
F11 C40 F12 105.0(6) . . ?
F11 C40 C37 113.0(6) . . ?
F12 C40 C37 111.4(7) . . ?
C42 C41 C46 115.6(5) . . ?
C42 C41 B1 123.9(6) . . ?
C46 C41 B1 120.2(5) . . ?
C41 C42 H42 118.4 . . ?
C41 C42 C43 123.1(6) . . ?
C43 C42 H42 118.4 . . ?
C42 C43 C47 119.0(6) . . ?
C44 C43 C42 120.0(6) . . ?
C44 C43 C47 121.0(6) . . ?
C43 C44 H44 120.8 . . ?
C43 C44 C45 118.5(6) . . ?
C45 C44 H44 120.8 . . ?
C44 C45 C48 118.9(6) . . ?
C46 C45 C44 121.0(6) . . ?
C46 C45 C48 120.0(6) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 C41 121.9(6) . . ?
C45 C46 H46 119.1 . . ?
F13 C47 F15 104.1(6) . . ?
F13 C47 C43 112.7(6) . . ?
F14 C47 F13 105.7(7) . . ?
F14 C47 F15 106.9(6) . . ?
F14 C47 C43 113.3(6) . . ?
F15 C47 C43 113.3(6) . . ?
F16 C48 C45 112.3(5) . . ?
F17 C48 F16 106.1(5) . . ?
F17 C48 C45 110.6(6) . . ?
F18 C48 F16 107.1(5) . . ?
F18 C48 F17 107.0(5) . . ?
F18 C48 C45 113.3(6) . . ?
C50 C49 B1 123.4(6) . . ?
C54 C49 C50 115.0(6) . . ?
C54 C49 B1 121.4(6) . . ?
C49 C50 H50 118.5 . . ?
C51 C50 C49 123.0(6) . . ?
C51 C50 H50 118.5 . . ?
C50 C51 C52 119.6(6) . . ?
C50 C51 C55 120.2(6) . . ?
C52 C51 C55 120.1(6) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 C51 118.6(6) . . ?
C53 C52 H52 120.7 . . ?
C52 C53 C54 120.9(6) . . ?
C52 C53 C56 121.4(6) . . ?
C54 C53 C56 117.7(6) . . ?
C49 C54 C53 122.9(6) . . ?
C49 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
F19 C55 F20 104.0(6) . . ?
F19 C55 C51 113.3(6) . . ?
F20 C55 C51 112.7(6) . . ?
F21 C55 F19 107.5(7) . . ?
F21 C55 F20 105.6(6) . . ?
F21 C55 C51 113.0(7) . . ?
F22 C56 C53 111.3(6) . . ?
F23 C56 F22 105.9(5) . . ?
F23 C56 C53 112.4(5) . . ?
F24 C56 F22 106.5(6) . . ?
F24 C56 F23 107.2(6) . . ?
F24 C56 C53 113.1(5) . . ?
C25 B1 C41 104.0(5) . . ?
C33 B1 C25 112.2(5) . . ?
C33 B1 C41 111.5(5) . . ?
C33 B1 C49 104.8(5) . . ?
C49 B1 C25 112.6(5) . . ?
C49 B1 C41 111.9(5) . . ?
C26A C25A B1A 122.5(6) . . ?
C30A C25A C26A 115.7(6) . . ?
C30A C25A B1A 121.6(6) . . ?
C25A C26A H26A 119.1 . . ?
C27A C26A C25A 121.8(6) . . ?
C27A C26A H26A 119.1 . . ?
C26A C27A C28A 120.6(6) . . ?
C26A C27A C31A 120.5(6) . . ?
C28A C27A C31A 118.9(6) . . ?
C27A C28A H28A 120.5 . . ?
C29A C28A C27A 119.0(6) . . ?
C29A C28A H28A 120.5 . . ?
C28A C29A C30A 120.3(7) . . ?
C28A C29A C32A 119.9(7) . . ?
C30A C29A C32A 119.7(7) . . ?
C25A C30A H30A 118.7 . . ?
C29A C30A C25A 122.7(7) . . ?
C29A C30A H30A 118.7 . . ?
F1A C31A C27A 110.7(6) . . ?
F2A C31A F1A 106.4(6) . . ?
F2A C31A F3A 107.1(6) . . ?
F2A C31A C27A 112.9(7) . . ?
F3A C31A F1A 106.2(7) . . ?
F3A C31A C27A 113.1(6) . . ?
F4A C32A F5A 104.1(12) . . ?
F4A C32A F6A 104.3(12) . . ?
F4A C32A C29A 116.3(10) . . ?
F5A C32A C29A 115.5(8) . . ?
F6A C32A F5A 101.0(12) . . ?
F6A C32A C29A 113.9(9) . . ?
F4B C32A C29A 111.1(8) . . ?
F5B C32A C29A 108.9(9) . . ?
F5B C32A F4B 109.2(11) . . ?
F5B C32A F6B 110.7(12) . . ?
F6B C32A C29A 109.6(8) . . ?
F6B C32A F4B 107.3(11) . . ?
C34A C33A B1A 124.2(6) . . ?
C38A C33A C34A 115.3(5) . . ?
C38A C33A B1A 120.2(6) . . ?
C33A C34A H34A 119.1 . . ?
C35A C34A C33A 121.7(6) . . ?
C35A C34A H34A 119.1 . . ?
C34A C35A C39A 118.2(6) . . ?
C36A C35A C34A 121.5(6) . . ?
C36A C35A C39A 120.3(6) . . ?
C35A C36A H36A 120.9 . . ?
C35A C36A C37A 118.2(6) . . ?
C37A C36A H36A 120.9 . . ?
C36A C37A C38A 120.6(6) . . ?
C36A C37A C40A 119.2(6) . . ?
C38A C37A C40A 120.1(6) . . ?
C33A C38A H38A 118.7 . . ?
C37A C38A C33A 122.6(6) . . ?
C37A C38A H38A 118.7 . . ?
F7A C39A F8A 106.0(7) . . ?
F7A C39A C35A 111.0(6) . . ?
F8A C39A C35A 112.2(6) . . ?
F9A C39A F7A 107.2(6) . . ?
F9A C39A F8A 107.1(6) . . ?
F9A C39A C35A 112.9(7) . . ?
F10A C40A C37A 112.6(6) . . ?
F11A C40A F10A 105.8(5) . . ?
F11A C40A F12A 107.2(6) . . ?
F11A C40A C37A 112.1(6) . . ?
F12A C40A F10A 105.9(6) . . ?
F12A C40A C37A 112.8(6) . . ?
C42A C41A C46A 115.8(6) . . ?
C42A C41A B1A 124.3(5) . . ?
C46A C41A B1A 119.8(5) . . ?
C41A C42A H42A 118.8 . . ?
C41A C42A C43A 122.4(6) . . ?
C43A C42A H42A 118.8 . . ?
C42A C43A C47A 119.3(6) . . ?
C44A C43A C42A 121.6(6) . . ?
C44A C43A C47A 119.1(6) . . ?
C43A C44A H44A 121.8 . . ?
C43A C44A C45A 116.3(6) . . ?
C45A C44A H44A 121.8 . . ?
C44A C45A C48A 120.6(6) . . ?
C46A C45A C44A 121.9(6) . . ?
C46A C45A C48A 117.4(6) . . ?
C41A C46A H46A 119.0 . . ?
C45A C46A C41A 122.0(6) . . ?
C45A C46A H46A 119.0 . . ?
F13A C47A F14A 106.6(7) . . ?
F13A C47A F15A 107.2(7) . . ?
F13A C47A C43A 113.1(7) . . ?
F14A C47A F15A 102.7(7) . . ?
F14A C47A C43A 113.6(6) . . ?
F15A C47A C43A 112.8(7) . . ?
F16A C48A F17A 107.4(6) . . ?
F16A C48A F18A 105.7(5) . . ?
F16A C48A C45A 113.3(6) . . ?
F17A C48A F18A 105.8(5) . . ?
F17A C48A C45A 113.1(5) . . ?
F18A C48A C45A 110.9(6) . . ?
C50A C49A C54A 114.8(6) . . ?
C50A C49A B1A 121.7(6) . . ?
C54A C49A B1A 123.3(6) . . ?
C49A C50A H50A 118.3 . . ?
C51A C50A C49A 123.3(6) . . ?
C51A C50A H50A 118.3 . . ?
C50A C51A C52A 121.1(7) . . ?
C50A C51A C55A 119.1(6) . . ?
C52A C51A C55A 119.8(6) . . ?
C51A C52A H52A 121.1 . . ?
C51A C52A C53A 117.7(6) . . ?
C53A C52A H52A 121.1 . . ?
C52A C53A C54A 121.0(6) . . ?
C52A C53A C56A 119.0(6) . . ?
C54A C53A C56A 120.0(7) . . ?
C49A C54A H54A 119.0 . . ?
C53A C54A C49A 122.0(6) . . ?
C53A C54A H54A 119.0 . . ?
F19A C55A F20A 105.7(11) . . ?
F19A C55A F21A 109.2(12) . . ?
F19A C55A C51A 117.2(8) . . ?
F20A C55A C51A 109.9(8) . . ?
F21A C55A F20A 97.8(10) . . ?
F21A C55A C51A 114.9(11) . . ?
F19B C55A C51A 109.9(8) . . ?
F19B C55A F21B 110.2(12) . . ?
F20B C55A C51A 113.7(13) . . ?
F20B C55A F19B 108.6(12) . . ?
F20B C55A F21B 104.4(12) . . ?
F21B C55A C51A 110.0(8) . . ?
F22A C56A F24A 105.2(6) . . ?
F22A C56A C53A 113.5(6) . . ?
F23A C56A F22A 107.0(7) . . ?
F23A C56A F24A 104.8(7) . . ?
F23A C56A C53A 113.4(6) . . ?
F24A C56A C53A 112.2(7) . . ?
C25A B1A C41A 104.7(5) . . ?
C25A B1A C49A 114.5(5) . . ?
C33A B1A C25A 113.1(5) . . ?
C33A B1A C41A 111.0(5) . . ?
C33A B1A C49A 104.4(5) . . ?
C41A B1A C49A 109.3(5) . . ?
C59 O1 C58 111.6(9) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
O1 C58 H58A 109.6 . . ?
O1 C58 H58B 109.6 . . ?
C57 C58 O1 110.4(9) . . ?
C57 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
O1 C59 H59A 109.2 . . ?
O1 C59 H59B 109.2 . . ?
O1 C59 C60 111.9(11) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 P1 2.3227(18) . ?
Ir1 P2 2.3335(16) . ?
Ir1 C1 2.218(6) . ?
Ir1 C2 2.205(7) . ?
Ir1 C5 2.212(6) . ?
Ir1 C6 2.193(6) . ?
P1 C9 1.824(6) . ?
P1 C10 1.821(7) . ?
P1 C11 1.815(8) . ?
P2 C17 1.822(7) . ?
P2 C18 1.819(6) . ?
P2 C19 1.815(7) . ?
C1 H1 0.9800 . ?
C1 C2 1.381(10) . ?
C1 C8 1.523(10) . ?
C2 H2 0.9800 . ?
C2 C3 1.512(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.514(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.510(10) . ?
C5 H5 0.9800 . ?
C5 C6 1.402(10) . ?
C6 H6 0.9800 . ?
C6 C7 1.514(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.500(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
C11 C12 1.396(10) . ?
C11 C16 1.395(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(11) . ?
C16 H16 0.9300 . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C19 C20 1.381(9) . ?
C19 C24 1.401(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(9) . ?
C24 H24 0.9300 . ?
Ir1A P1A 2.3247(16) . ?
Ir1A P2A 2.3251(18) . ?
Ir1A C1A 2.218(6) . ?
Ir1A C2A 2.188(6) . ?
Ir1A C5A 2.210(7) . ?
Ir1A C6A 2.185(6) . ?
P1A C9A 1.795(7) . ?
P1A C10A 1.830(7) . ?
P1A C11A 1.820(6) . ?
P2A C17A 1.823(7) . ?
P2A C18A 1.811(7) . ?
P2A C19A 1.805(7) . ?
C1A H1A 0.9800 . ?
C1A C6A 1.387(9) . ?
C1A C8A 1.517(9) . ?
C2A H2A 0.9800 . ?
C2A C3A 1.496(8) . ?
C2A C5A 1.386(10) . ?
C3A H3AB 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A C8A 1.538(9) . ?
C4A H4AB 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A C5A 1.517(10) . ?
C4A C7A 1.528(10) . ?
C5A H5A 0.9800 . ?
C6A H6A 0.9800 . ?
C6A C7A 1.511(10) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A C12A 1.389(9) . ?
C11A C16A 1.389(9) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.395(10) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.371(12) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.366(12) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.405(10) . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A C20A 1.386(10) . ?
C19A C24A 1.411(10) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.396(12) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.362(13) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.369(12) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.360(11) . ?
C24A H24A 0.9300 . ?
F1 C31 1.377(10) . ?
F2 C31 1.302(8) . ?
F3 C31 1.314(10) . ?
F4 C32 1.337(8) . ?
F5 C32 1.337(9) . ?
F6 C32 1.319(9) . ?
F7 C39 1.304(8) . ?
F8 C39 1.341(8) . ?
F9 C39 1.322(8) . ?
F10 C40 1.327(8) . ?
F11 C40 1.330(9) . ?
F12 C40 1.350(10) . ?
F13 C47 1.329(9) . ?
F14 C47 1.313(9) . ?
F15 C47 1.340(8) . ?
F16 C48 1.345(8) . ?
F17 C48 1.342(7) . ?
F18 C48 1.338(8) . ?
F19 C55 1.331(9) . ?
F20 C55 1.338(9) . ?
F21 C55 1.302(9) . ?
F22 C56 1.349(8) . ?
F23 C56 1.337(8) . ?
F24 C56 1.333(8) . ?
C25 C26 1.405(9) . ?
C25 C30 1.389(9) . ?
C25 B1 1.645(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(9) . ?
C27 C28 1.383(10) . ?
C27 C31 1.491(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(10) . ?
C29 C30 1.396(9) . ?
C29 C32 1.502(10) . ?
C30 H30 0.9300 . ?
C33 C34 1.399(9) . ?
C33 C38 1.398(9) . ?
C33 B1 1.630(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.407(9) . ?
C35 C36 1.375(9) . ?
C35 C39 1.504(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(9) . ?
C37 C38 1.397(9) . ?
C37 C40 1.505(9) . ?
C38 H38 0.9300 . ?
C41 C42 1.386(9) . ?
C41 C46 1.405(9) . ?
C41 B1 1.650(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.393(9) . ?
C43 C44 1.380(10) . ?
C43 C47 1.473(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.386(10) . ?
C45 C46 1.385(9) . ?
C45 C48 1.506(10) . ?
C46 H46 0.9300 . ?
C49 C50 1.407(9) . ?
C49 C54 1.387(9) . ?
C49 B1 1.634(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.395(9) . ?
C51 C52 1.397(9) . ?
C51 C55 1.477(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.369(9) . ?
C53 C54 1.395(9) . ?
C53 C56 1.488(9) . ?
C54 H54 0.9300 . ?
F1A C31A 1.355(8) . ?
F2A C31A 1.331(9) . ?
F3A C31A 1.336(9) . ?
F4A C32A 1.325(16) . ?
F5A C32A 1.386(16) . ?
F6A C32A 1.337(15) . ?
F7A C39A 1.334(9) . ?
F8A C39A 1.335(9) . ?
F9A C39A 1.318(9) . ?
F10A C40A 1.342(8) . ?
F11A C40A 1.335(8) . ?
F12A C40A 1.337(8) . ?
F13A C47A 1.300(10) . ?
F14A C47A 1.333(9) . ?
F15A C47A 1.342(10) . ?
F16A C48A 1.328(8) . ?
F17A C48A 1.331(7) . ?
F18A C48A 1.350(8) . ?
F19A C55A 1.295(13) . ?
F20A C55A 1.410(14) . ?
F21A C55A 1.329(19) . ?
F22A C56A 1.306(8) . ?
F23A C56A 1.295(10) . ?
F24A C56A 1.324(9) . ?
C25A C26A 1.415(9) . ?
C25A C30A 1.392(9) . ?
C25A B1A 1.637(9) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.385(9) . ?
C27A C28A 1.386(10) . ?
C27A C31A 1.500(10) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.377(10) . ?
C29A C30A 1.388(9) . ?
C29A C32A 1.504(10) . ?
C30A H30A 0.9300 . ?
C32A F4B 1.325(13) . ?
C32A F5B 1.267(15) . ?
C32A F6B 1.301(14) . ?
C33A C34A 1.412(9) . ?
C33A C38A 1.404(9) . ?
C33A B1A 1.635(9) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.400(9) . ?
C35A C36A 1.370(10) . ?
C35A C39A 1.505(10) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.391(9) . ?
C37A C38A 1.395(9) . ?
C37A C40A 1.493(10) . ?
C38A H38A 0.9300 . ?
C41A C42A 1.389(9) . ?
C41A C46A 1.401(9) . ?
C41A B1A 1.642(9) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.391(9) . ?
C43A C44A 1.386(9) . ?
C43A C47A 1.495(10) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.402(8) . ?
C45A C46A 1.377(9) . ?
C45A C48A 1.504(9) . ?
C46A H46A 0.9300 . ?
C49A C50A 1.394(9) . ?
C49A C54A 1.407(9) . ?
C49A B1A 1.646(9) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.374(9) . ?
C51A C52A 1.377(9) . ?
C51A C55A 1.498(10) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.387(10) . ?
C53A C54A 1.391(9) . ?
C53A C56A 1.503(9) . ?
C54A H54A 0.9300 . ?
C55A F19B 1.288(14) . ?
C55A F20B 1.28(2) . ?
C55A F21B 1.309(14) . ?
O1 C58 1.457(11) . ?
O1 C59 1.381(11) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.452(14) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.557(18) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.548(4)
2 0.452(4)
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
-2.0017 52.9545 3.9914 0.7419 -0.4847 0.4634
13.9909 5.9871 -11.9913 -0.2747 -0.7552 -0.5573
-16.9887 -2.9884 1.0016 0.5961 0.8008 -0.0368
-6.9942 -12.9852 -13.9848 0.3009 0.3893 -0.8517
1.9987 10.9889 -17.9846 0.3441 -0.3034 -0.9117
8.9930 11.9850 12.9855 -0.3763 -0.4728 0.8018
-7.9960 12.9931 16.9840 0.2295 0.2982 0.9465
13.9917 -19.9897 4.9954 -0.8858 -0.3782 0.2369
-6.9927 -48.9532 -0.9934 -0.3869 0.8584 -0.3222
-0.9982 -30.9719 14.9891 -0.6111 0.4678 0.6573
1.0018 -37.9674 -12.9844 -0.3631 0.3161 -0.8823
