#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:22:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179107 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306989.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_4306989
loop_
_publ_author_name
'Abdurrahman Ç. Atesin'
'Simon B. Duckett'
'Christine Flaschenriem'
'William W. Brennessel'
'Richard Eisenberg'
_publ_section_title
;
Diastereoselective Oxidative Addition of Dihydrogen to IrI(CO)((R)-BINAP)
and [Ir(CO)2((R)-BINAP)][SbF6]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1196
_journal_page_last               1204
_journal_paper_doi               10.1021/ic061471a
_journal_volume                  46
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C46 H32 Ir O2 P2, F6 Sb'
_chemical_formula_sum            'C46 H32 F6 Ir O2 P2 Sb'
_chemical_formula_weight         1106.61
_chemical_name_common            eisaa01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.564(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4905(15)
_cell_length_b                   11.7732(15)
_cell_length_c                   17.234(2)
_cell_measurement_reflns_used    7599
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.39
_cell_volume                     2275.6(5)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX2, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33354
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    3.644
_exptl_absorpt_correction_T_max  0.8388
_exptl_absorpt_correction_T_min  0.3620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
'Flack H D (1983), 5689 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         12078
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                10253
_reflns_number_total             12078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061471asi20060804_105049_1.cif
_cod_data_source_block           eisaa01
_cod_database_code               4306989
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.427722(13) 0.881600(10) 0.641997(9) 0.03849(5) Uani 1 1 d . . .
P1 P 0.62431(9) 0.87316(14) 0.71851(6) 0.0343(2) Uani 1 1 d . . .
P2 P 0.39126(10) 0.69007(10) 0.67047(7) 0.0356(2) Uani 1 1 d . . .
C1 C 0.4589(5) 1.0293(4) 0.6045(3) 0.0527(13) Uani 1 1 d . . .
O1 O 0.4802(5) 1.1126(4) 0.5790(3) 0.0774(13) Uani 1 1 d . . .
C2 C 0.2661(5) 0.8964(6) 0.5940(4) 0.0640(16) Uani 1 1 d . . .
O2 O 0.1658(4) 0.9054(5) 0.5646(4) 0.109(2) Uani 1 1 d . . .
C3 C 0.6766(4) 1.0146(4) 0.7529(3) 0.0412(10) Uani 1 1 d . . .
C4 C 0.7929(5) 1.0507(4) 0.7583(3) 0.0498(12) Uani 1 1 d . . .
H4A H 0.8494 1.0015 0.7430 0.060 Uiso 1 1 calc R . .
C5 C 0.8264(6) 1.1592(6) 0.7863(4) 0.0673(17) Uani 1 1 d . . .
H5A H 0.9064 1.1834 0.7908 0.081 Uiso 1 1 calc R . .
C6 C 0.7448(6) 1.2316(5) 0.8075(4) 0.0680(18) Uani 1 1 d . . .
H6A H 0.7679 1.3066 0.8246 0.082 Uiso 1 1 calc R . .
C7 C 0.6332(6) 1.1966(5) 0.8040(4) 0.0677(16) Uani 1 1 d . . .
H7A H 0.5782 1.2456 0.8213 0.081 Uiso 1 1 calc R . .
C8 C 0.5971(5) 1.0893(5) 0.7752(4) 0.0517(14) Uani 1 1 d . . .
H8A H 0.5165 1.0668 0.7707 0.062 Uiso 1 1 calc R . .
C9 C 0.7315(4) 0.8160(4) 0.6665(3) 0.0438(11) Uani 1 1 d . . .
C10 C 0.8483(5) 0.7910(5) 0.7059(4) 0.0581(14) Uani 1 1 d . . .
H10A H 0.8721 0.8009 0.7618 0.070 Uiso 1 1 calc R . .
C11 C 0.9293(6) 0.7518(6) 0.6632(6) 0.080(2) Uani 1 1 d . . .
H11A H 1.0091 0.7359 0.6897 0.097 Uiso 1 1 calc R . .
C12 C 0.8945(8) 0.7361(6) 0.5834(7) 0.090(3) Uani 1 1 d . . .
H12A H 0.9508 0.7098 0.5545 0.108 Uiso 1 1 calc R . .
C13 C 0.7766(8) 0.7580(6) 0.5431(5) 0.078(2) Uani 1 1 d . . .
H13A H 0.7526 0.7451 0.4875 0.094 Uiso 1 1 calc R . .
C14 C 0.6958(6) 0.7988(5) 0.5856(3) 0.0550(13) Uani 1 1 d . . .
H14A H 0.6160 0.8149 0.5591 0.066 Uiso 1 1 calc R . .
C15 C 0.2777(4) 0.6309(4) 0.5899(3) 0.0438(11) Uani 1 1 d . . .
C16 C 0.1903(5) 0.5577(5) 0.6001(4) 0.0563(13) Uani 1 1 d . . .
H16A H 0.1871 0.5357 0.6526 0.068 Uiso 1 1 calc R . .
C17 C 0.1064(6) 0.5141(6) 0.5376(4) 0.0714(18) Uani 1 1 d . . .
H17A H 0.0468 0.4631 0.5469 0.086 Uiso 1 1 calc R . .
C18 C 0.1110(7) 0.5465(6) 0.4607(4) 0.076(2) Uani 1 1 d . . .
H18A H 0.0542 0.5172 0.4168 0.091 Uiso 1 1 calc R . .
C19 C 0.1979(7) 0.6211(6) 0.4478(4) 0.0712(19) Uani 1 1 d . . .
H19A H 0.1989 0.6443 0.3952 0.085 Uiso 1 1 calc R . .
C20 C 0.2839(6) 0.6626(5) 0.5112(3) 0.0573(14) Uani 1 1 d . . .
H20A H 0.3455 0.7113 0.5021 0.069 Uiso 1 1 calc R . .
C21 C 0.3369(4) 0.6698(5) 0.7609(3) 0.0436(11) Uani 1 1 d . . .
C22 C 0.3015(5) 0.7609(6) 0.7977(4) 0.0592(14) Uani 1 1 d . . .
H22A H 0.3079 0.8347 0.7767 0.071 Uiso 1 1 calc R . .
C23 C 0.2566(7) 0.7484(8) 0.8649(5) 0.093(3) Uani 1 1 d . . .
H23A H 0.2332 0.8132 0.8906 0.112 Uiso 1 1 calc R . .
C24 C 0.2457(7) 0.6397(8) 0.8948(4) 0.084(2) Uani 1 1 d . . .
H24A H 0.2138 0.6296 0.9408 0.101 Uiso 1 1 calc R . .
C25 C 0.2821(6) 0.5467(7) 0.8568(4) 0.073(2) Uani 1 1 d . . .
H25A H 0.2743 0.4722 0.8761 0.088 Uiso 1 1 calc R . .
C26 C 0.3291(5) 0.5627(6) 0.7914(3) 0.0537(13) Uani 1 1 d . . .
H26A H 0.3567 0.4991 0.7666 0.064 Uiso 1 1 calc R . .
C27 C 0.6189(4) 0.6779(4) 0.8107(3) 0.0338(10) Uani 1 1 d . . .
C28 C 0.6299(4) 0.7944(4) 0.8104(3) 0.0356(9) Uani 1 1 d . . .
C29 C 0.6340(5) 0.8558(4) 0.8824(3) 0.0483(12) Uani 1 1 d . . .
H29A H 0.6430 0.9360 0.8829 0.058 Uiso 1 1 calc R . .
C30 C 0.6250(5) 0.8007(5) 0.9501(3) 0.0553(14) Uani 1 1 d . . .
H30A H 0.6261 0.8438 0.9968 0.066 Uiso 1 1 calc R . .
C31 C 0.6041(6) 0.6250(6) 1.0228(4) 0.0644(15) Uani 1 1 d . . .
H31A H 0.6027 0.6671 1.0696 0.077 Uiso 1 1 calc R . .
C32 C 0.5963(7) 0.5087(6) 1.0236(4) 0.0697(18) Uani 1 1 d . . .
H32A H 0.5922 0.4708 1.0716 0.084 Uiso 1 1 calc R . .
C33 C 0.5944(6) 0.4461(5) 0.9556(4) 0.0661(16) Uani 1 1 d . . .
H33A H 0.5878 0.3658 0.9571 0.079 Uiso 1 1 calc R . .
C34 C 0.6018(5) 0.4988(4) 0.8861(3) 0.0468(11) Uani 1 1 d . . .
H34A H 0.6004 0.4546 0.8398 0.056 Uiso 1 1 calc R . .
C35 C 0.6116(4) 0.6175(4) 0.8823(3) 0.0401(10) Uani 1 1 d . . .
C36 C 0.6141(5) 0.6818(5) 0.9533(3) 0.0502(12) Uani 1 1 d . . .
C37 C 0.6201(4) 0.6072(3) 0.7387(3) 0.0340(9) Uani 1 1 d . . .
C38 C 0.5213(4) 0.5983(4) 0.6757(3) 0.0356(9) Uani 1 1 d . . .
C39 C 0.5256(5) 0.5254(4) 0.6113(3) 0.0505(12) Uani 1 1 d . . .
H39A H 0.4568 0.5155 0.5699 0.061 Uiso 1 1 calc R . .
C40 C 0.6282(6) 0.4692(5) 0.6083(4) 0.0627(16) Uani 1 1 d . . .
H40A H 0.6302 0.4224 0.5637 0.075 Uiso 1 1 calc R . .
C41 C 0.8418(7) 0.4252(6) 0.6655(5) 0.081(2) Uani 1 1 d . . .
H41A H 0.8471 0.3810 0.6203 0.098 Uiso 1 1 calc R . .
C42 C 0.9396(6) 0.4360(6) 0.7247(6) 0.082(2) Uani 1 1 d . . .
H42A H 1.0121 0.4000 0.7207 0.098 Uiso 1 1 calc R . .
C43 C 0.9340(6) 0.5004(6) 0.7923(5) 0.0729(19) Uani 1 1 d . . .
H43A H 1.0019 0.5060 0.8348 0.088 Uiso 1 1 calc R . .
C44 C 0.8305(5) 0.5554(5) 0.7968(4) 0.0548(14) Uani 1 1 d . . .
H44A H 0.8285 0.6004 0.8422 0.066 Uiso 1 1 calc R . .
C45 C 0.7268(4) 0.5467(4) 0.7358(3) 0.0434(11) Uani 1 1 d . . .
C46 C 0.7291(5) 0.4783(4) 0.6682(4) 0.0537(13) Uani 1 1 d . . .
Sb1 Sb 0.2155(5) 1.1862(5) 0.7371(4) 0.0698(6) Uani 0.580(7) 1 d PD A 1
F1 F 0.2654(14) 1.1376(15) 0.6491(7) 0.139(3) Uani 0.580(7) 1 d PD A 1
F2 F 0.2796(12) 1.0561(8) 0.7872(8) 0.122(3) Uani 0.580(7) 1 d PD A 1
F3 F 0.1596(14) 1.2256(11) 0.8253(6) 0.139(3) Uani 0.580(7) 1 d PD A 1
F4 F 0.1767(11) 1.3243(7) 0.6893(6) 0.122(3) Uani 0.580(7) 1 d PD A 1
F5 F 0.0629(7) 1.1396(14) 0.6961(9) 0.165(4) Uani 0.580(7) 1 d PD A 1
F6 F 0.3554(8) 1.2529(12) 0.7873(9) 0.165(4) Uani 0.580(7) 1 d PD A 1
Sb1' Sb 0.2005(7) 1.1806(7) 0.7245(5) 0.0698(6) Uani 0.420(7) 1 d PD A 5
F1' F 0.2333(19) 1.122(2) 0.6334(9) 0.139(3) Uani 0.420(7) 1 d PD A 5
F2' F 0.3130(14) 1.0882(15) 0.7845(11) 0.122(3) Uani 0.420(7) 1 d PD A 5
F3' F 0.162(2) 1.2562(14) 0.8082(8) 0.139(3) Uani 0.420(7) 1 d PD A 5
F4' F 0.0975(14) 1.2727(13) 0.6565(7) 0.122(3) Uani 0.420(7) 1 d PD A 5
F5' F 0.0858(15) 1.0714(15) 0.7179(13) 0.165(4) Uani 0.420(7) 1 d PD A 5
F6' F 0.3203(14) 1.2836(15) 0.7285(12) 0.165(4) Uani 0.420(7) 1 d PD A 5
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
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
C2 Ir1 C1 90.4(3) . . ?
C2 Ir1 P1 172.0(2) . . ?
C1 Ir1 P1 90.02(18) . . ?
C2 Ir1 P2 88.7(2) . . ?
C1 Ir1 P2 171.97(18) . . ?
P1 Ir1 P2 92.02(5) . . ?
C9 P1 C28 110.0(2) . . ?
C9 P1 C3 106.8(2) . . ?
C28 P1 C3 103.6(2) . . ?
C9 P1 Ir1 114.36(18) . . ?
C28 P1 Ir1 110.84(14) . . ?
C3 P1 Ir1 110.56(17) . . ?
C21 P2 C15 106.3(2) . . ?
C21 P2 C38 108.1(2) . . ?
C15 P2 C38 104.7(2) . . ?
C21 P2 Ir1 114.40(18) . . ?
C15 P2 Ir1 109.61(16) . . ?
C38 P2 Ir1 113.15(15) . . ?
O1 C1 Ir1 175.6(5) . . ?
O2 C2 Ir1 179.8(8) . . ?
C8 C3 C4 118.2(5) . . ?
C8 C3 P1 118.7(4) . . ?
C4 C3 P1 123.1(4) . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C7 C6 C5 120.0(5) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 120.4(6) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C3 C8 C7 121.0(5) . . ?
C3 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C14 C9 C10 120.2(5) . . ?
C14 C9 P1 118.1(4) . . ?
C10 C9 P1 121.6(4) . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C12 C11 C10 119.9(7) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 121.0(6) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C14 C13 C12 119.0(7) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C9 C14 C13 119.9(6) . . ?
C9 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C16 C15 C20 118.6(5) . . ?
C16 C15 P2 124.6(4) . . ?
C20 C15 P2 116.7(4) . . ?
C15 C16 C17 123.0(6) . . ?
C15 C16 H16A 118.5 . . ?
C17 C16 H16A 118.5 . . ?
C16 C17 C18 118.5(6) . . ?
C16 C17 H17A 120.7 . . ?
C18 C17 H17A 120.7 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C19 C20 C15 118.8(6) . . ?
C19 C20 H20A 120.6 . . ?
C15 C20 H20A 120.6 . . ?
C22 C21 C26 119.8(5) . . ?
C22 C21 P2 119.5(5) . . ?
C26 C21 P2 120.8(4) . . ?
C21 C22 C23 121.1(7) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C22 C23 C24 119.3(7) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 119.2(6) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C26 C25 C24 119.7(7) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C21 120.8(6) . . ?
C25 C26 H26A 119.6 . . ?
C21 C26 H26A 119.6 . . ?
C28 C27 C35 121.2(4) . . ?
C28 C27 C37 122.2(4) . . ?
C35 C27 C37 116.6(4) . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 P1 121.6(3) . . ?
C29 C28 P1 119.0(3) . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C36 122.2(5) . . ?
C29 C30 H30A 118.9 . . ?
C36 C30 H30A 118.9 . . ?
C32 C31 C36 120.3(6) . . ?
C32 C31 H31A 119.9 . . ?
C36 C31 H31A 119.9 . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C34 C33 C32 120.6(6) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 120.9(5) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C34 C35 C36 118.1(5) . . ?
C34 C35 C27 123.5(5) . . ?
C36 C35 C27 118.4(4) . . ?
C31 C36 C30 122.3(5) . . ?
C31 C36 C35 119.3(5) . . ?
C30 C36 C35 118.4(5) . . ?
C38 C37 C45 119.7(4) . . ?
C38 C37 C27 122.4(4) . . ?
C45 C37 C27 117.9(4) . . ?
C37 C38 C39 119.8(4) . . ?
C37 C38 P2 120.8(3) . . ?
C39 C38 P2 119.2(4) . . ?
C40 C39 C38 120.2(5) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C46 121.9(5) . . ?
C39 C40 H40A 119.0 . . ?
C46 C40 H40A 119.0 . . ?
C42 C41 C46 122.6(7) . . ?
C42 C41 H41A 118.7 . . ?
C46 C41 H41A 118.7 . . ?
C41 C42 C43 119.8(6) . . ?
C41 C42 H42A 120.1 . . ?
C43 C42 H42A 120.1 . . ?
C44 C43 C42 120.0(7) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 121.7(6) . . ?
C43 C44 H44A 119.1 . . ?
C45 C44 H44A 119.1 . . ?
C44 C45 C46 119.2(5) . . ?
C44 C45 C37 122.1(5) . . ?
C46 C45 C37 118.7(5) . . ?
C40 C46 C45 119.6(5) . . ?
C40 C46 C41 123.7(6) . . ?
C45 C46 C41 116.6(6) . . ?
F1 Sb1 F5 91.9(7) . . ?
F1 Sb1 F6 97.2(7) . . ?
F5 Sb1 F6 169.5(7) . . ?
F1 Sb1 F2 87.8(6) . . ?
F5 Sb1 F2 100.7(6) . . ?
F6 Sb1 F2 85.1(6) . . ?
F1 Sb1 F4 89.7(6) . . ?
F5 Sb1 F4 88.5(7) . . ?
F6 Sb1 F4 86.2(7) . . ?
F2 Sb1 F4 170.6(6) . . ?
F1 Sb1 F3 176.0(7) . . ?
F5 Sb1 F3 85.3(7) . . ?
F6 Sb1 F3 86.0(7) . . ?
F2 Sb1 F3 89.9(6) . . ?
F4 Sb1 F3 93.0(5) . . ?
F6' Sb1' F5' 176.6(10) . . ?
F6' Sb1' F1' 89.4(9) . . ?
F5' Sb1' F1' 87.8(9) . . ?
F6' Sb1' F2' 86.5(8) . . ?
F5' Sb1' F2' 91.6(9) . . ?
F1' Sb1' F2' 90.5(8) . . ?
F6' Sb1' F4' 90.4(9) . . ?
F5' Sb1' F4' 91.1(8) . . ?
F1' Sb1' F4' 84.2(8) . . ?
F2' Sb1' F4' 173.9(8) . . ?
F6' Sb1' F3' 87.5(9) . . ?
F5' Sb1' F3' 95.6(9) . . ?
F1' Sb1' F3' 172.6(9) . . ?
F2' Sb1' F3' 96.0(8) . . ?
F4' Sb1' F3' 89.1(7) . . ?
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 C2 1.870(5) . ?
Ir1 C1 1.916(5) . ?
Ir1 P1 2.3569(11) . ?
Ir1 P2 2.3643(12) . ?
P1 C9 1.804(5) . ?
P1 C28 1.824(5) . ?
P1 C3 1.825(5) . ?
P2 C21 1.817(5) . ?
P2 C15 1.824(5) . ?
P2 C38 1.830(4) . ?
C1 O1 1.123(7) . ?
C2 O2 1.158(7) . ?
C3 C8 1.381(7) . ?
C3 C4 1.385(7) . ?
C4 C5 1.389(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.374(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.336(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.388(8) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C14 1.379(8) . ?
C9 C10 1.397(8) . ?
C10 C11 1.385(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.359(13) . ?
C11 H11A 0.9500 . ?
C12 C13 1.406(13) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(8) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.364(7) . ?
C15 C20 1.423(8) . ?
C16 C17 1.378(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.391(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.392(9) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.353(8) . ?
C21 C26 1.376(8) . ?
C22 C23 1.374(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.396(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.364(8) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.377(7) . ?
C27 C35 1.442(7) . ?
C27 C37 1.498(6) . ?
C28 C29 1.428(7) . ?
C29 C30 1.358(8) . ?
C29 H29A 0.9500 . ?
C30 C36 1.408(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.373(9) . ?
C31 C36 1.397(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.380(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.368(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.405(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.434(7) . ?
C37 C38 1.393(6) . ?
C37 C45 1.428(6) . ?
C38 C39 1.413(6) . ?
C39 C40 1.362(8) . ?
C39 H39A 0.9500 . ?
C40 C46 1.379(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.350(11) . ?
C41 C46 1.447(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.402(11) . ?
C42 H42A 0.9500 . ?
C43 C44 1.371(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.410(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.422(8) . ?
Sb1 F1 1.826(3) . ?
Sb1 F5 1.827(3) . ?
Sb1 F6 1.828(3) . ?
Sb1 F2 1.832(3) . ?
Sb1 F4 1.833(3) . ?
Sb1 F3 1.833(3) . ?
Sb1' F6' 1.824(3) . ?
Sb1' F5' 1.827(3) . ?
Sb1' F1' 1.828(3) . ?
Sb1' F2' 1.828(3) . ?
Sb1' F4' 1.829(3) . ?
Sb1' F3' 1.829(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Ir1 P1 C9 178.8(16) . . . . ?
C1 Ir1 P1 C9 -88.3(3) . . . . ?
P2 Ir1 P1 C9 83.92(18) . . . . ?
C2 Ir1 P1 C28 53.7(17) . . . . ?
C1 Ir1 P1 C28 146.6(2) . . . . ?
P2 Ir1 P1 C28 -41.16(16) . . . . ?
C2 Ir1 P1 C3 -60.6(17) . . . . ?
C1 Ir1 P1 C3 32.3(2) . . . . ?
P2 Ir1 P1 C3 -155.46(18) . . . . ?
C2 Ir1 P2 C21 -84.2(3) . . . . ?
C1 Ir1 P2 C21 -167.5(13) . . . . ?
P1 Ir1 P2 C21 87.88(17) . . . . ?
C2 Ir1 P2 C15 35.1(3) . . . . ?
C1 Ir1 P2 C15 -48.2(13) . . . . ?
P1 Ir1 P2 C15 -152.87(19) . . . . ?
C2 Ir1 P2 C38 151.5(3) . . . . ?
C1 Ir1 P2 C38 68.2(13) . . . . ?
P1 Ir1 P2 C38 -36.46(16) . . . . ?
C2 Ir1 C1 O1 -105(8) . . . . ?
P1 Ir1 C1 O1 83(8) . . . . ?
P2 Ir1 C1 O1 -21(9) . . . . ?
C1 Ir1 C2 O2 -137(100) . . . . ?
P1 Ir1 C2 O2 -44(100) . . . . ?
P2 Ir1 C2 O2 51(100) . . . . ?
C9 P1 C3 C8 162.6(5) . . . . ?
C28 P1 C3 C8 -81.2(5) . . . . ?
Ir1 P1 C3 C8 37.6(5) . . . . ?
C9 P1 C3 C4 -17.9(5) . . . . ?
C28 P1 C3 C4 98.3(5) . . . . ?
Ir1 P1 C3 C4 -142.9(4) . . . . ?
C8 C3 C4 C5 0.5(8) . . . . ?
P1 C3 C4 C5 -179.0(5) . . . . ?
C3 C4 C5 C6 -1.0(10) . . . . ?
C4 C5 C6 C7 2.4(11) . . . . ?
C5 C6 C7 C8 -3.3(12) . . . . ?
C4 C3 C8 C7 -1.5(9) . . . . ?
P1 C3 C8 C7 178.1(5) . . . . ?
C6 C7 C8 C3 2.9(11) . . . . ?
C28 P1 C9 C14 135.2(4) . . . . ?
C3 P1 C9 C14 -113.0(4) . . . . ?
Ir1 P1 C9 C14 9.7(5) . . . . ?
C28 P1 C9 C10 -45.8(5) . . . . ?
C3 P1 C9 C10 66.0(5) . . . . ?
Ir1 P1 C9 C10 -171.3(4) . . . . ?
C14 C9 C10 C11 1.7(8) . . . . ?
P1 C9 C10 C11 -177.2(5) . . . . ?
C9 C10 C11 C12 -1.0(10) . . . . ?
C10 C11 C12 C13 -0.6(11) . . . . ?
C11 C12 C13 C14 1.5(11) . . . . ?
C10 C9 C14 C13 -0.8(8) . . . . ?
P1 C9 C14 C13 178.2(5) . . . . ?
C12 C13 C14 C9 -0.7(10) . . . . ?
C21 P2 C15 C16 -17.5(5) . . . . ?
C38 P2 C15 C16 96.7(5) . . . . ?
Ir1 P2 C15 C16 -141.6(4) . . . . ?
C21 P2 C15 C20 163.9(4) . . . . ?
C38 P2 C15 C20 -81.9(4) . . . . ?
Ir1 P2 C15 C20 39.8(5) . . . . ?
C20 C15 C16 C17 -1.0(9) . . . . ?
P2 C15 C16 C17 -179.5(5) . . . . ?
C15 C16 C17 C18 -0.1(10) . . . . ?
C16 C17 C18 C19 -0.2(11) . . . . ?
C17 C18 C19 C20 1.7(11) . . . . ?
C18 C19 C20 C15 -2.8(10) . . . . ?
C16 C15 C20 C19 2.4(9) . . . . ?
P2 C15 C20 C19 -179.0(5) . . . . ?
C15 P2 C21 C22 -109.8(4) . . . . ?
C38 P2 C21 C22 138.3(4) . . . . ?
Ir1 P2 C21 C22 11.3(5) . . . . ?
C15 P2 C21 C26 68.8(4) . . . . ?
C38 P2 C21 C26 -43.1(5) . . . . ?
Ir1 P2 C21 C26 -170.1(3) . . . . ?
C26 C21 C22 C23 -0.6(9) . . . . ?
P2 C21 C22 C23 178.0(6) . . . . ?
C21 C22 C23 C24 -1.0(11) . . . . ?
C22 C23 C24 C25 0.9(12) . . . . ?
C23 C24 C25 C26 0.8(11) . . . . ?
C24 C25 C26 C21 -2.4(9) . . . . ?
C22 C21 C26 C25 2.3(8) . . . . ?
P2 C21 C26 C25 -176.3(4) . . . . ?
C35 C27 C28 C29 -0.1(7) . . . . ?
C37 C27 C28 C29 -176.9(4) . . . . ?
C35 C27 C28 P1 -173.8(3) . . . . ?
C37 C27 C28 P1 9.4(6) . . . . ?
C9 P1 C28 C27 -53.5(4) . . . . ?
C3 P1 C28 C27 -167.4(4) . . . . ?
Ir1 P1 C28 C27 74.0(4) . . . . ?
C9 P1 C28 C29 132.8(4) . . . . ?
C3 P1 C28 C29 18.9(4) . . . . ?
Ir1 P1 C28 C29 -99.7(4) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
P1 C28 C29 C30 172.7(4) . . . . ?
C28 C29 C30 C36 1.4(9) . . . . ?
C36 C31 C32 C33 -2.1(11) . . . . ?
C31 C32 C33 C34 0.9(11) . . . . ?
C32 C33 C34 C35 0.0(9) . . . . ?
C33 C34 C35 C36 0.3(8) . . . . ?
C33 C34 C35 C27 -179.6(5) . . . . ?
C28 C27 C35 C34 -179.2(5) . . . . ?
C37 C27 C35 C34 -2.1(7) . . . . ?
C28 C27 C35 C36 1.0(7) . . . . ?
C37 C27 C35 C36 178.0(4) . . . . ?
C32 C31 C36 C30 -178.5(7) . . . . ?
C32 C31 C36 C35 2.3(10) . . . . ?
C29 C30 C36 C31 -179.6(6) . . . . ?
C29 C30 C36 C35 -0.5(9) . . . . ?
C34 C35 C36 C31 -1.4(8) . . . . ?
C27 C35 C36 C31 178.4(5) . . . . ?
C34 C35 C36 C30 179.4(5) . . . . ?
C27 C35 C36 C30 -0.7(8) . . . . ?
C28 C27 C37 C38 -77.5(6) . . . . ?
C35 C27 C37 C38 105.5(5) . . . . ?
C28 C27 C37 C45 102.8(5) . . . . ?
C35 C27 C37 C45 -74.2(5) . . . . ?
C45 C37 C38 C39 3.1(7) . . . . ?
C27 C37 C38 C39 -176.5(4) . . . . ?
C45 C37 C38 P2 -171.0(3) . . . . ?
C27 C37 C38 P2 9.4(6) . . . . ?
C21 P2 C38 C37 -57.1(4) . . . . ?
C15 P2 C38 C37 -170.0(4) . . . . ?
Ir1 P2 C38 C37 70.7(4) . . . . ?
C21 P2 C38 C39 128.8(4) . . . . ?
C15 P2 C38 C39 15.8(5) . . . . ?
Ir1 P2 C38 C39 -103.5(4) . . . . ?
C37 C38 C39 C40 -4.0(8) . . . . ?
P2 C38 C39 C40 170.2(4) . . . . ?
C38 C39 C40 C46 2.1(9) . . . . ?
C46 C41 C42 C43 0.2(11) . . . . ?
C41 C42 C43 C44 -2.2(11) . . . . ?
C42 C43 C44 C45 1.7(10) . . . . ?
C43 C44 C45 C46 0.7(9) . . . . ?
C43 C44 C45 C37 -177.5(5) . . . . ?
C38 C37 C45 C44 178.0(5) . . . . ?
C27 C37 C45 C44 -2.4(7) . . . . ?
C38 C37 C45 C46 -0.2(7) . . . . ?
C27 C37 C45 C46 179.4(4) . . . . ?
C39 C40 C46 C45 0.9(9) . . . . ?
C39 C40 C46 C41 -176.5(6) . . . . ?
C44 C45 C46 C40 179.9(5) . . . . ?
C37 C45 C46 C40 -1.8(8) . . . . ?
C44 C45 C46 C41 -2.5(8) . . . . ?
C37 C45 C46 C41 175.8(5) . . . . ?
C42 C41 C46 C40 179.5(6) . . . . ?
C42 C41 C46 C45 2.1(10) . . . . ?
