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#$Date: 2016-03-21 18:51:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178827 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/81/4108172.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_4108172
loop_
_publ_author_name
'Travis J. Hebden'
'Melanie C. Denney'
'Vincent Pons'
'Paula M. B. Piccoli'
'Thomas F. Koetzle'
'Arthur J. Schultz'
'Werner Kaminsky'
'Karen I. Goldberg'
'D. Michael Heinekey'
_publ_contact_author_address
;
Department of Chemistry, BOX 351700
University of Washington
Seattle, WA 98195
USA
;
_publ_contact_author_email       wernerka@u.washington.edu
_publ_contact_author_name        'Werner Kaminsky'
_publ_section_title
;
 σ-Borane Complexes of Iridium: Synthesis and Structural Characterization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10812
_journal_page_last               10820
_journal_paper_doi               10.1021/ja801898m
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         '2(C28 H52 B Ir O4 P2), C4 H8 O'
_chemical_formula_sum            'C60 H112 B2 Ir2 O9 P4'
_chemical_formula_weight         1507.40
_chemical_name_common            TJHI82Ax1
_chemical_name_systematic        TJHI82Ax1
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 90.3735(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.2238(2)
_cell_length_b                   11.1233(2)
_cell_length_c                   14.6122(3)
_cell_measurement_reflns_used    1804
_cell_measurement_temperature    130(2)
_cell_volume                     6700.20(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26615
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.97
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    4.114
_exptl_absorpt_correction_T_max  0.2040
_exptl_absorpt_correction_T_min  0.1552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         2.822
_refine_diff_density_min         -3.992
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         10236
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0415P)²+69.0334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                8134
_reflns_number_total             10236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801898m-file003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        6700.21(19)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4108172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir1 Ir 0.119864(4) 0.103694(16) 0.137342(12) 0.01744(6) Uani 1 1 d .
H1 H 0.1390(15) 0.046(6) 0.218(4) 0.028(16) Uiso 1 1 d .
P1 P 0.08513(3) -0.05502(12) 0.11618(8) 0.0186(2) Uani 1 1 d .
P2 P 0.14018(3) 0.29370(12) 0.12455(8) 0.0194(2) Uani 1 1 d .
O1 O 0.05196(8) 0.0055(3) 0.0682(2) 0.0237(7) Uani 1 1 d .
O2 O 0.11075(9) 0.3740(4) 0.0745(3) 0.0267(8) Uani 1 1 d .
O3 O 0.16925(9) -0.1053(3) 0.1340(3) 0.0294(9) Uani 1 1 d .
O4 O 0.19411(9) 0.0716(4) 0.1689(3) 0.0254(8) Uani 1 1 d .
O5 O -0.0002(5) 0.5164(12) 0.2844(11) 0.085(6) Uani 0.50 1 d PU
C1 C 0.08316(11) 0.1859(5) 0.0676(3) 0.0207(9) Uani 1 1 d .
C2 C 0.05422(13) 0.1250(5) 0.0459(3) 0.0229(10) Uani 1 1 d .
C3 C 0.02782(12) 0.1805(5) 0.0041(4) 0.0264(10) Uani 1 1 d .
H3 H 0.0087 0.1368 -0.0104 0.032 Uiso 1 1 calc R
C4 C 0.03048(13) 0.3035(5) -0.0160(4) 0.0292(11) Uani 1 1 d .
H4 H 0.0129 0.3428 -0.0460 0.035 Uiso 1 1 calc R
C5 C 0.05794(13) 0.3694(5) 0.0065(4) 0.0275(11) Uani 1 1 d .
H5 H 0.0592 0.4529 -0.0064 0.033 Uiso 1 1 calc R
C6 C 0.08350(12) 0.3090(5) 0.0487(3) 0.0238(10) Uani 1 1 d .
C7 C 0.09374(12) -0.1686(5) 0.0248(3) 0.0231(10) Uani 1 1 d .
C8 C 0.11305(13) -0.2750(5) 0.0619(4) 0.0276(11) Uani 1 1 d .
H8A H 0.1208 -0.3241 0.0108 0.033 Uiso 1 1 calc R
H8B H 0.0991 -0.3239 0.1013 0.033 Uiso 1 1 calc R
H8C H 0.1316 -0.2455 0.0975 0.033 Uiso 1 1 calc R
C9 C 0.06285(13) -0.2144(5) -0.0229(4) 0.0284(11) Uani 1 1 d .
H9A H 0.0687 -0.2697 -0.0723 0.034 Uiso 1 1 calc R
H9B H 0.0508 -0.1462 -0.0484 0.034 Uiso 1 1 calc R
H9C H 0.0493 -0.2566 0.0216 0.034 Uiso 1 1 calc R
C10 C 0.11412(13) -0.0998(5) -0.0462(4) 0.0261(11) Uani 1 1 d .
H10A H 0.1177 -0.1511 -0.0997 0.031 Uiso 1 1 calc R
H10B H 0.1351 -0.0778 -0.0189 0.031 Uiso 1 1 calc R
H10C H 0.1026 -0.0269 -0.0651 0.031 Uiso 1 1 calc R
C11 C 0.06708(13) -0.1236(5) 0.2198(4) 0.0261(11) Uani 1 1 d .
C12 C 0.05142(14) -0.0181(6) 0.2715(4) 0.0321(12) Uani 1 1 d .
H12A H 0.0433 -0.0464 0.3305 0.039 Uiso 1 1 calc R
H12B H 0.0334 0.0143 0.2351 0.039 Uiso 1 1 calc R
H12C H 0.0676 0.0451 0.2817 0.039 Uiso 1 1 calc R
C13 C 0.09430(14) -0.1766(5) 0.2802(4) 0.0289(11) Uani 1 1 d .
H13A H 0.0852 -0.2030 0.3387 0.035 Uiso 1 1 calc R
H13B H 0.1109 -0.1150 0.2915 0.035 Uiso 1 1 calc R
H13C H 0.1041 -0.2453 0.2489 0.035 Uiso 1 1 calc R
C14 C 0.04135(14) -0.2189(6) 0.2015(4) 0.0325(12) Uani 1 1 d .
H14A H 0.0322 -0.2461 0.2597 0.039 Uiso 1 1 calc R
H14B H 0.0512 -0.2872 0.1697 0.039 Uiso 1 1 calc R
H14C H 0.0241 -0.1846 0.1632 0.039 Uiso 1 1 calc R
C15 C 0.17321(13) 0.3300(5) 0.0404(4) 0.0254(10) Uani 1 1 d .
C16 C 0.17021(16) 0.2370(6) -0.0358(4) 0.0359(13) Uani 1 1 d .
H16A H 0.1858 0.2554 -0.0841 0.043 Uiso 1 1 calc R
H16B H 0.1482 0.2389 -0.0612 0.043 Uiso 1 1 calc R
H16C H 0.1747 0.1568 -0.0110 0.043 Uiso 1 1 calc R
C17 C 0.16810(14) 0.4548(5) -0.0028(4) 0.0294(11) Uani 1 1 d .
H17A H 0.1850 0.4695 -0.0484 0.035 Uiso 1 1 calc R
H17B H 0.1693 0.5165 0.0449 0.035 Uiso 1 1 calc R
H17C H 0.1467 0.4578 -0.0326 0.035 Uiso 1 1 calc R
C18 C 0.20731(13) 0.3256(6) 0.0840(5) 0.0357(14) Uani 1 1 d .
H18A H 0.2237 0.3355 0.0363 0.043 Uiso 1 1 calc R
H18B H 0.2105 0.2480 0.1145 0.043 Uiso 1 1 calc R
H18C H 0.2095 0.3906 0.1289 0.043 Uiso 1 1 calc R
C19 C 0.14522(13) 0.3786(5) 0.2338(4) 0.0241(10) Uani 1 1 d .
C20 C 0.15600(17) 0.5095(5) 0.2230(4) 0.0345(13) Uani 1 1 d .
H20A H 0.1548 0.5503 0.2824 0.041 Uiso 1 1 calc R
H20B H 0.1417 0.5502 0.1790 0.041 Uiso 1 1 calc R
H20C H 0.1784 0.5119 0.2008 0.041 Uiso 1 1 calc R
C21 C 0.16892(14) 0.3106(5) 0.2951(4) 0.0281(11) Uani 1 1 d .
H21A H 0.1718 0.3528 0.3518 0.034 Uiso 1 1 d R
H21B H 0.1894 0.3036 0.2646 0.034 Uiso 1 1 d R
H21C H 0.1604 0.2318 0.3070 0.034 Uiso 1 1 d R
C22 C 0.11127(15) 0.3783(6) 0.2770(4) 0.0323(12) Uani 1 1 d .
H22A H 0.1127 0.4098 0.3396 0.039 Uiso 1 1 calc R
H22B H 0.1028 0.2960 0.2784 0.039 Uiso 1 1 calc R
H22C H 0.0967 0.4291 0.2406 0.039 Uiso 1 1 calc R
C23 C 0.20390(13) -0.1248(5) 0.1224(4) 0.0292(11) Uani 1 1 d .
C24 C 0.21849(12) -0.0212(5) 0.1801(4) 0.0242(10) Uani 1 1 d .
C25 C 0.21117(18) -0.1134(7) 0.0211(5) 0.0445(17) Uani 1 1 d .
H25A H 0.2340 -0.1330 0.0104 0.053 Uiso 1 1 calc R
H25B H 0.2068 -0.0308 0.0010 0.053 Uiso 1 1 calc R
H25C H 0.1973 -0.1690 -0.0136 0.053 Uiso 1 1 calc R
C26 C 0.21258(15) -0.2497(6) 0.1568(6) 0.0463(18) Uani 1 1 d .
H26A H 0.2362 -0.2591 0.1575 0.056 Uiso 1 1 calc R
H26B H 0.2029 -0.3101 0.1162 0.056 Uiso 1 1 calc R
H26C H 0.2042 -0.2603 0.2189 0.056 Uiso 1 1 calc R
C27 C 0.22002(15) -0.0493(7) 0.2813(4) 0.0423(16) Uani 1 1 d .
H27A H 0.2354 -0.1150 0.2920 0.051 Uiso 1 1 calc R
H27B H 0.1985 -0.0734 0.3024 0.051 Uiso 1 1 calc R
H27C H 0.2272 0.0222 0.3149 0.051 Uiso 1 1 calc R
C28 C 0.25095(14) 0.0250(6) 0.1485(5) 0.0386(14) Uani 1 1 d .
H28A H 0.2667 -0.0409 0.1491 0.046 Uiso 1 1 calc R
H28B H 0.2584 0.0890 0.1897 0.046 Uiso 1 1 calc R
H28C H 0.2488 0.0568 0.0862 0.046 Uiso 1 1 calc R
C29 C 0.01663(19) 0.3208(8) 0.2699(6) 0.057(2) Uani 1 1 d U
H29A H 0.0193 0.2551 0.3130 0.068 Uiso 0.50 1 d PR
H29B H 0.0326 0.3125 0.2220 0.068 Uiso 0.50 1 d PR
H29C H 0.0315 0.2758 0.2309 0.068 Uiso 0.50 1 d PR
H29D H 0.0174 0.2889 0.3309 0.068 Uiso 0.50 1 d PR
C30 C 0.0204(5) 0.431(3) 0.316(2) 0.059(6) Uani 0.54(6) 1 d PU
H30A H 0.0166 0.4203 0.3805 0.071 Uiso 0.54(6) 1 d PR
H30B H 0.0425 0.4596 0.3082 0.071 Uiso 0.54(6) 1 d PR
C31 C 0.0235(9) 0.464(3) 0.263(5) 0.094(16) Uani 0.46(6) 1 d P
H31A H 0.0241 0.4941 0.3251 0.112 Uiso 0.46(6) 1 d PR
H31B H 0.0443 0.4764 0.2349 0.112 Uiso 0.46(6) 1 d PR
B1 B 0.16424(12) 0.0162(5) 0.1517(4) 0.0183(10) 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'
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'
Ir Ir -1.4442 7.9887 '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'
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
C1 Ir1 B1 155.6(2) . .
C1 Ir1 P2 79.33(15) . .
B1 Ir1 P2 96.81(16) . .
C1 Ir1 P1 79.45(15) . .
B1 Ir1 P1 101.61(16) . .
P2 Ir1 P1 158.67(4) . .
C1 Ir1 H1 160(2) . .
B1 Ir1 H1 45(2) . .
P2 Ir1 H1 105(2) . .
P1 Ir1 H1 96(2) . .
O1 P1 C11 100.2(2) . .
O1 P1 C7 97.5(2) . .
C11 P1 C7 112.5(3) . .
O1 P1 Ir1 104.74(15) . .
C11 P1 Ir1 117.38(18) . .
C7 P1 Ir1 119.60(17) . .
O2 P2 C19 100.4(2) . .
O2 P2 C15 97.2(2) . .
C19 P2 C15 111.9(3) . .
O2 P2 Ir1 105.36(15) . .
C19 P2 Ir1 115.95(18) . .
C15 P2 Ir1 121.28(18) . .
C2 O1 P1 115.6(3) . .
C6 O2 P2 115.2(3) . .
B1 O3 C23 108.2(4) . .
B1 O4 C24 108.4(4) . .
C31 O5 C30 108.7(16) 2 .
C31 O5 H31A 141.3 2 .
C6 C1 C2 115.9(4) . .
C6 C1 Ir1 122.1(4) . .
C2 C1 Ir1 121.5(4) . .
O1 C2 C3 118.7(5) . .
O1 C2 C1 118.2(4) . .
C3 C2 C1 123.1(5) . .
C2 C3 C4 117.6(5) . .
C2 C3 H3 121.2 . .
C4 C3 H3 121.2 . .
C5 C4 C3 122.0(5) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 117.7(5) . .
C4 C5 H5 121.1 . .
C6 C5 H5 121.1 . .
O2 C6 C5 118.7(5) . .
O2 C6 C1 117.8(4) . .
C5 C6 C1 123.5(5) . .
C8 C7 C9 109.5(5) . .
C8 C7 C10 109.8(4) . .
C9 C7 C10 108.3(4) . .
C8 C7 P1 111.7(4) . .
C9 C7 P1 112.8(4) . .
C10 C7 P1 104.6(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C14 C11 C13 109.8(5) . .
C14 C11 C12 108.8(5) . .
C13 C11 C12 108.5(5) . .
C14 C11 P1 115.2(4) . .
C13 C11 P1 109.3(4) . .
C12 C11 P1 105.0(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C17 107.6(5) . .
C16 C15 C18 110.5(5) . .
C17 C15 C18 108.7(5) . .
C16 C15 P2 106.0(4) . .
C17 C15 P2 111.3(4) . .
C18 C15 P2 112.7(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C21 C19 C20 110.4(4) . .
C21 C19 C22 109.9(5) . .
C20 C19 C22 108.0(5) . .
C21 C19 P2 108.6(4) . .
C20 C19 P2 115.1(4) . .
C22 C19 P2 104.7(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 110.0 . .
C19 C21 H21B 109.3 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.1 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O3 C23 C25 107.5(5) . .
O3 C23 C26 109.1(5) . .
C25 C23 C26 110.6(6) . .
O3 C23 C24 101.8(4) . .
C25 C23 C24 113.0(5) . .
C26 C23 C24 114.2(5) . .
O4 C24 C28 109.8(4) . .
O4 C24 C27 106.4(5) . .
C28 C24 C27 109.8(5) . .
O4 C24 C23 101.6(4) . .
C28 C24 C23 115.4(5) . .
C27 C24 C23 113.1(5) . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C29 106.5(11) . 2
C30 C29 H29A 109.7 . .
C29 C29 H29A 110.8 2 .
C30 C29 H29B 110.7 . .
C29 C29 H29B 110.4 2 .
H29A C29 H29B 108.8 . .
C30 C29 H29C 131.0 . .
C29 C29 H29C 110.7 2 .
H29A C29 H29C 85.7 . .
C30 C29 H29D 83.0 . .
C29 C29 H29D 112.9 2 .
H29B C29 H29D 128.0 . .
H29C C29 H29D 109.6 . .
O5 C30 C29 112.7(18) . .
O5 C30 H29D 133.8 . .
O5 C30 H30A 108.2 . .
C29 C30 H30A 109.7 . .
H29D C30 H30A 74.1 . .
O5 C30 H30B 108.8 . .
C29 C30 H30B 109.4 . .
H29D C30 H30B 114.1 . .
H30A C30 H30B 107.8 . .
O5 C30 H31A 61.4 . .
C29 C30 H31A 162.0 . .
H29D C30 H31A 159.4 . .
H30A C30 H31A 88.1 . .
H30B C30 H31A 60.9 . .
O5 C31 H30B 156.0 2 .
C31 C31 H30B 150.2 2 .
O5 C31 H31A 110.7 2 .
C31 C31 H31A 101.3 2 .
H30B C31 H31A 52.6 . .
O5 C31 H31B 111.6 2 .
C31 C31 H31B 143.2 2 .
H30B C31 H31B 66.5 . .
H31A C31 H31B 109.3 . .
O3 B1 O4 109.3(4) . .
O3 B1 Ir1 124.5(4) . .
O4 B1 Ir1 125.7(4) . .
O3 B1 H1 117(3) . .
O4 B1 H1 114(2) . .
Ir1 B1 H1 48(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 2.036(4) .
Ir1 B1 2.082(5) .
Ir1 P2 2.2816(13) .
Ir1 P1 2.2928(13) .
Ir1 H1 1.56(6) .
P1 O1 1.674(4) .
P1 C11 1.856(6) .
P1 C7 1.874(5) .
P2 O2 1.671(4) .
P2 C19 1.866(5) .
P2 C15 1.884(5) .
O1 C2 1.372(6) .
O2 C6 1.386(6) .
O3 B1 1.391(7) .
O3 C23 1.456(6) .
O4 B1 1.398(6) .
O4 C24 1.450(6) .
O5 C31 1.31(4) 2
O5 C30 1.35(4) .
C1 C6 1.397(7) .
C1 C2 1.406(7) .
C2 C3 1.389(7) .
C3 C4 1.403(8) .
C3 H3 0.9500 .
C4 C5 1.386(8) .
C4 H4 0.9500 .
C5 C6 1.390(7) .
C5 H5 0.9500 .
C7 C8 1.525(7) .
C7 C9 1.535(7) .
C7 C10 1.542(7) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C14 1.522(8) .
C11 C13 1.540(7) .
C11 C12 1.540(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.524(8) .
C15 C17 1.540(8) .
C15 C18 1.540(8) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C21 1.521(7) .
C19 C20 1.531(8) .
C19 C22 1.539(8) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9599 .
C21 H21B 0.9602 .
C21 H21C 0.9601 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.518(9) .
C23 C26 1.519(8) .
C23 C24 1.547(8) .
C24 C28 1.509(7) .
C24 C27 1.511(8) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.41(2) .
C29 C29 1.485(14) 2
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9775 .
C29 H29D 0.9604 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 O5 1.31(4) 2
C31 H30B 1.0258 .
C31 H31A 0.9718 .
C31 H31B 0.9620 .
B1 H1 1.47(6) .
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
C1 Ir1 P1 O1 -5.57(19) .
B1 Ir1 P1 O1 -160.7(2) .
P2 Ir1 P1 O1 -11.5(2) .
C1 Ir1 P1 C11 -115.6(2) .
B1 Ir1 P1 C11 89.3(3) .
P2 Ir1 P1 C11 -121.5(2) .
C1 Ir1 P1 C7 102.2(2) .
B1 Ir1 P1 C7 -53.0(2) .
P2 Ir1 P1 C7 96.2(2) .
C1 Ir1 P2 O2 4.1(2) .
B1 Ir1 P2 O2 159.7(2) .
P1 Ir1 P2 O2 10.0(2) .
C1 Ir1 P2 C19 114.0(2) .
B1 Ir1 P2 C19 -90.4(2) .
P1 Ir1 P2 C19 120.0(2) .
C1 Ir1 P2 C15 -104.6(2) .
B1 Ir1 P2 C15 51.0(3) .
P1 Ir1 P2 C15 -98.6(2) .
C11 P1 O1 C2 127.8(4) .
C7 P1 O1 C2 -117.6(4) .
Ir1 P1 O1 C2 5.8(4) .
C19 P2 O2 C6 -124.6(4) .
C15 P2 O2 C6 121.4(4) .
Ir1 P2 O2 C6 -3.8(4) .
B1 Ir1 C1 C6 -87.5(6) .
P2 Ir1 C1 C6 -4.6(4) .
P1 Ir1 C1 C6 177.6(4) .
B1 Ir1 C1 C2 100.6(6) .
P2 Ir1 C1 C2 -176.5(4) .
P1 Ir1 C1 C2 5.7(4) .
P1 O1 C2 C3 178.7(4) .
P1 O1 C2 C1 -2.1(6) .
C6 C1 C2 O1 -176.2(4) .
Ir1 C1 C2 O1 -3.8(6) .
C6 C1 C2 C3 3.0(7) .
Ir1 C1 C2 C3 175.4(4) .
O1 C2 C3 C4 178.5(5) .
C1 C2 C3 C4 -0.7(8) .
C2 C3 C4 C5 -1.5(8) .
C3 C4 C5 C6 1.2(9) .
P2 O2 C6 C5 -179.9(4) .
P2 O2 C6 C1 0.8(6) .
C4 C5 C6 O2 -177.9(5) .
C4 C5 C6 C1 1.3(8) .
C2 C1 C6 O2 175.9(4) .
Ir1 C1 C6 O2 3.5(7) .
C2 C1 C6 C5 -3.3(8) .
Ir1 C1 C6 C5 -175.7(4) .
O1 P1 C7 C8 -155.2(4) .
C11 P1 C7 C8 -50.9(4) .
Ir1 P1 C7 C8 93.0(4) .
O1 P1 C7 C9 -31.4(4) .
C11 P1 C7 C9 72.9(4) .
Ir1 P1 C7 C9 -143.1(3) .
O1 P1 C7 C10 86.0(3) .
C11 P1 C7 C10 -169.7(3) .
Ir1 P1 C7 C10 -25.7(4) .
O1 P1 C11 C14 60.7(5) .
C7 P1 C11 C14 -41.9(5) .
Ir1 P1 C11 C14 173.3(4) .
O1 P1 C11 C13 -175.1(4) .
C7 P1 C11 C13 82.3(4) .
Ir1 P1 C11 C13 -62.5(4) .
O1 P1 C11 C12 -58.9(4) .
C7 P1 C11 C12 -161.5(3) .
Ir1 P1 C11 C12 53.7(4) .
O2 P2 C15 C16 -87.2(4) .
C19 P2 C15 C16 168.5(4) .
Ir1 P2 C15 C16 25.7(4) .
O2 P2 C15 C17 29.5(4) .
C19 P2 C15 C17 -74.8(4) .
Ir1 P2 C15 C17 142.4(3) .
O2 P2 C15 C18 151.9(4) .
C19 P2 C15 C18 47.6(5) .
Ir1 P2 C15 C18 -95.2(4) .
O2 P2 C19 C21 173.8(4) .
C15 P2 C19 C21 -83.9(4) .
Ir1 P2 C19 C21 61.0(4) .
O2 P2 C19 C20 -61.9(5) .
C15 P2 C19 C20 40.3(5) .
Ir1 P2 C19 C20 -174.8(4) .
O2 P2 C19 C22 56.5(4) .
C15 P2 C19 C22 158.7(4) .
Ir1 P2 C19 C22 -56.4(4) .
B1 O3 C23 C25 -92.3(6) .
B1 O3 C23 C26 147.7(5) .
B1 O3 C23 C24 26.7(6) .
B1 O4 C24 C28 149.6(5) .
B1 O4 C24 C27 -91.6(5) .
B1 O4 C24 C23 27.0(5) .
O3 C23 C24 O4 -31.9(5) .
C25 C23 C24 O4 83.1(5) .
C26 C23 C24 O4 -149.3(5) .
O3 C23 C24 C28 -150.6(5) .
C25 C23 C24 C28 -35.6(7) .
C26 C23 C24 C28 92.0(6) .
O3 C23 C24 C27 81.8(5) .
C25 C23 C24 C27 -163.2(5) .
C26 C23 C24 C27 -35.6(7) .
C31 O5 C30 C29 16(3) 2
C29 C29 C30 O5 -22(3) 2
C23 O3 B1 O4 -10.9(6) .
C23 O3 B1 Ir1 161.7(4) .
C24 O4 B1 O3 -11.4(6) .
C24 O4 B1 Ir1 176.2(4) .
C1 Ir1 B1 O3 -79.5(7) .
P2 Ir1 B1 O3 -158.7(4) .
P1 Ir1 B1 O3 10.5(5) .
C1 Ir1 B1 O4 91.8(7) .
P2 Ir1 B1 O4 12.6(4) .
P1 Ir1 B1 O4 -178.2(4) .
