#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:58:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180242 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/28/7112898.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_7112898
loop_
_publ_author_name
'Vanchura, 2nd, Britt A'
'Preshlock, Sean M.'
'Roosen, Philipp C.'
'Kallepalli, Venkata A.'
'Staples, Richard J.'
'Maleczka, Jr, Robert E'
'Singleton, Daniel A.'
'Smith, 3rd, Milton R'
_publ_section_title
;
 Electronic effects in iridium C-H borylations: insights from unencumbered
 substrates and variation of boryl ligand substituents.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7724
_journal_page_last               7726
_journal_paper_doi               10.1039/c0cc02041a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C32 H44 B3 Ir O6 P2'
_chemical_formula_sum            'C32 H44 B3 Ir O6 P2'
_chemical_formula_weight         811.24
_chemical_name_common            (dippe)Ir(BCat)3
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.009(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5773(3)
_cell_length_b                   19.1172(6)
_cell_length_c                   15.8919(5)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.49
_cell_volume                     3473.89(18)
_computing_cell_refinement       'APEX2 (BRUKER, V2.1-0, 2006)'
_computing_data_collection       'COSMO (BRUKER, V1.56, 2006)'
_computing_data_reduction        'SAINT (BRUKER, V7.34A, 2006)'
_computing_molecular_graphics    'SHELXTL (BRUKER, 2000, V6.14)'
_computing_publication_material  'XCIF (Sheldrick and BRUKER, V6.14, 2001,)'
_computing_structure_refinement  'BRUKER, SHELXL-97, V6.14)'
_computing_structure_solution    'BRUKER, SHELXS-90, V6.14)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω,and/f 0.5 deg'
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30124
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    3.976
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.073
_refine_diff_density_max         2.083
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6364
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                4629
_reflns_number_total             6364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc02041a.txt
_cod_data_source_block           test
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7112898
#BEGIN Tags that were not found in dictionaries:
_contact_crystallographer_name   'Britt Vanchura'
_contact_crystallographer_email  vanchura@msu.edu
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.294968(18) 0.187409(12) 0.168165(14) 0.02965(10) Uani 1 1 d . . .
P1 P 0.33928(14) 0.30624(8) 0.14664(11) 0.0350(4) Uani 1 1 d . A .
P2 P 0.10178(14) 0.21755(9) 0.10437(10) 0.0349(4) Uani 1 1 d . A .
O5 O 0.3534(3) 0.0933(2) 0.3278(2) 0.0368(10) Uani 1 1 d . . .
O6 O 0.1553(3) 0.1122(2) 0.3018(3) 0.0435(11) Uani 1 1 d . . .
B2 B 0.4713(6) 0.1640(4) 0.2097(5) 0.0344(17) Uani 1 1 d . A .
O3 O 0.5418(4) 0.1915(2) 0.2831(3) 0.0460(12) Uani 1 1 d . . .
O4 O 0.5404(3) 0.1180(2) 0.1704(3) 0.0408(11) Uani 1 1 d . . .
C7 C 0.6497(5) 0.1593(4) 0.2867(4) 0.0409(16) Uani 1 1 d . A .
C8 C 0.7492(7) 0.1676(4) 0.3479(5) 0.061(2) Uani 1 1 d . . .
H8 H 0.7496 0.1963 0.3967 0.073 Uiso 1 1 calc R A .
C9 C 0.8479(6) 0.1310(4) 0.3327(5) 0.060(2) Uani 1 1 d . A .
H9 H 0.9190 0.1368 0.3709 0.072 Uiso 1 1 calc R . .
C10 C 0.8461(6) 0.0879(4) 0.2658(5) 0.055(2) Uani 1 1 d . . .
H10 H 0.9151 0.0630 0.2593 0.066 Uiso 1 1 calc R A .
C11 C 0.7468(6) 0.0788(4) 0.2060(5) 0.0495(18) Uani 1 1 d . A .
H11 H 0.7458 0.0484 0.1586 0.059 Uiso 1 1 calc R . .
C12 C 0.6486(5) 0.1163(3) 0.2192(4) 0.0394(16) Uani 1 1 d . A .
C13 C 0.2993(5) 0.0488(3) 0.3777(4) 0.0360(15) Uani 1 1 d . A .
C14 C 0.3481(6) 0.0009(3) 0.4355(4) 0.0402(16) Uani 1 1 d . . .
H14 H 0.4303 -0.0064 0.4462 0.048 Uiso 1 1 calc R A .
C15 C 0.2730(7) -0.0375(4) 0.4790(4) 0.0504(18) Uani 1 1 d . A .
H15 H 0.3042 -0.0717 0.5197 0.060 Uiso 1 1 calc R . .
C16 C 0.1547(6) -0.0261(4) 0.4630(4) 0.0517(19) Uani 1 1 d . . .
H16 H 0.1050 -0.0518 0.4939 0.062 Uiso 1 1 calc R A .
C17 C 0.1066(6) 0.0218(4) 0.4035(4) 0.0502(18) Uani 1 1 d . A .
H17 H 0.0243 0.0281 0.3916 0.060 Uiso 1 1 calc R . .
C18 C 0.1791(5) 0.0602(4) 0.3614(4) 0.0376(15) Uani 1 1 d . A .
C19 C 0.4386(6) 0.3242(4) 0.0678(4) 0.0424(17) Uani 1 1 d . . .
H19 H 0.4392 0.3759 0.0586 0.051 Uiso 1 1 calc R A .
C20 C 0.3957(7) 0.2903(4) -0.0178(4) 0.056(2) Uani 1 1 d . A .
H20A H 0.4472 0.3036 -0.0586 0.084 Uiso 1 1 calc R . .
H20B H 0.3158 0.3060 -0.0388 0.084 Uiso 1 1 calc R . .
H20C H 0.3964 0.2393 -0.0112 0.084 Uiso 1 1 calc R . .
C21 C 0.5632(6) 0.3019(4) 0.1002(5) 0.0488(19) Uani 1 1 d . A .
H21A H 0.5664 0.2509 0.1062 0.073 Uiso 1 1 calc R . .
H21B H 0.5896 0.3237 0.1557 0.073 Uiso 1 1 calc R . .
H21C H 0.6140 0.3167 0.0596 0.073 Uiso 1 1 calc R . .
C22 C 0.4040(5) 0.3595(3) 0.2392(4) 0.0417(16) Uani 1 1 d . . .
H22 H 0.4801 0.3369 0.2632 0.050 Uiso 1 1 calc R A .
C23 C 0.3279(6) 0.3587(4) 0.3102(4) 0.0521(19) Uani 1 1 d . A .
H23A H 0.3687 0.3832 0.3604 0.078 Uiso 1 1 calc R . .
H23B H 0.3129 0.3102 0.3254 0.078 Uiso 1 1 calc R . .
H23C H 0.2534 0.3822 0.2902 0.078 Uiso 1 1 calc R . .
C24 C 0.4319(7) 0.4350(4) 0.2168(5) 0.062(2) Uani 1 1 d . A .
H24A H 0.3612 0.4572 0.1863 0.093 Uiso 1 1 calc R . .
H24B H 0.4930 0.4350 0.1806 0.093 Uiso 1 1 calc R . .
H24C H 0.4592 0.4611 0.2693 0.093 Uiso 1 1 calc R . .
C25 C 0.2033(5) 0.3527(3) 0.1017(4) 0.0433(17) Uani 1 1 d . . .
H25A H 0.1702 0.3753 0.1486 0.052 Uiso 1 1 calc R A .
H25B H 0.2225 0.3900 0.0629 0.052 Uiso 1 1 calc R . .
C26 C 0.1095(6) 0.3036(3) 0.0519(5) 0.0494(19) Uani 1 1 d . A .
H26A H 0.1277 0.2963 -0.0063 0.059 Uiso 1 1 calc R . .
H26B H 0.0321 0.3266 0.0465 0.059 Uiso 1 1 calc R . .
C27 C -0.0139(5) 0.2281(4) 0.1717(4) 0.0395(16) Uani 1 1 d . . .
H27 H -0.0238 0.1812 0.1975 0.047 Uiso 1 1 calc R A .
C28 C -0.1337(5) 0.2488(4) 0.1246(5) 0.0538(19) Uani 1 1 d . A .
H28A H -0.1906 0.2481 0.1643 0.081 Uiso 1 1 calc R . .
H28B H -0.1580 0.2156 0.0782 0.081 Uiso 1 1 calc R . .
H28C H -0.1298 0.2960 0.1011 0.081 Uiso 1 1 calc R . .
C29 C 0.0231(6) 0.2776(4) 0.2454(5) 0.0536(19) Uani 1 1 d . A .
H29A H 0.0291 0.3252 0.2235 0.080 Uiso 1 1 calc R . .
H29B H 0.0993 0.2631 0.2763 0.080 Uiso 1 1 calc R . .
H29C H -0.0351 0.2766 0.2840 0.080 Uiso 1 1 calc R . .
C30 C 0.0264(6) 0.1631(4) 0.0152(4) 0.0482(18) Uani 1 1 d . . .
H30 H -0.0416 0.1904 -0.0147 0.058 Uiso 1 1 calc R A .
C31 C 0.1097(7) 0.1468(5) -0.0500(4) 0.063(2) Uani 1 1 d . A .
H31A H 0.1748 0.1179 -0.0228 0.095 Uiso 1 1 calc R . .
H31B H 0.1401 0.1907 -0.0697 0.095 Uiso 1 1 calc R . .
H31C H 0.0666 0.1216 -0.0988 0.095 Uiso 1 1 calc R . .
C32 C -0.0198(6) 0.0956(4) 0.0470(5) 0.057(2) Uani 1 1 d . A .
H32A H -0.0600 0.0687 -0.0014 0.085 Uiso 1 1 calc R . .
H32B H -0.0748 0.1062 0.0863 0.085 Uiso 1 1 calc R . .
H32C H 0.0455 0.0680 0.0768 0.085 Uiso 1 1 calc R . .
B3 B 0.2647(6) 0.1306(4) 0.2765(5) 0.0411(18) Uani 1 1 d . A .
B1A B 0.279(3) 0.083(3) 0.132(4) 0.032(5) Uani 0.58(2) 1 d P A 1
O1A O 0.342(3) 0.0484(14) 0.0757(17) 0.051(5) Uani 0.58(2) 1 d PU A 1
O2A O 0.2294(15) 0.0302(8) 0.1809(11) 0.041(3) Uani 0.58(2) 1 d PU A 1
C1A C 0.321(2) -0.0212(11) 0.0838(14) 0.049(4) Uani 0.58(2) 1 d PU A 1
C2A C 0.3656(17) -0.0753(9) 0.0420(12) 0.062(4) Uani 0.58(2) 1 d PU A 1
H2A H 0.4120 -0.0666 -0.0012 0.075 Uiso 0.58(2) 1 calc PR A 1
C3A C 0.341(4) -0.145(2) 0.0650(17) 0.075(6) Uani 0.58(2) 1 d PU A 1
H3A H 0.3657 -0.1837 0.0358 0.090 Uiso 0.58(2) 1 calc PR A 1
C4A C 0.2770(17) -0.1531(9) 0.1327(13) 0.074(5) Uani 0.58(2) 1 d PU A 1
H4A H 0.2625 -0.1995 0.1497 0.088 Uiso 0.58(2) 1 calc PR A 1
C5A C 0.2334(18) -0.0981(8) 0.1768(12) 0.067(4) Uani 0.58(2) 1 d PU A 1
H5A H 0.1903 -0.1046 0.2224 0.080 Uiso 0.58(2) 1 calc PR A 1
C6A C 0.2600(16) -0.0337(10) 0.1466(12) 0.043(4) Uani 0.58(2) 1 d PU A 1
B1B B 0.306(5) 0.080(5) 0.139(6) 0.032(5) Uani 0.42(2) 1 d PU A 2
O1B O 0.336(4) 0.0599(17) 0.057(2) 0.039(4) Uani 0.42(2) 1 d PU A 2
O2B O 0.264(2) 0.0176(14) 0.1684(18) 0.049(4) Uani 0.42(2) 1 d PU A 2
C1B C 0.343(3) -0.0130(14) 0.0546(18) 0.043(5) Uani 0.42(2) 1 d PU A 2
C2B C 0.390(2) -0.0537(12) 0.0016(17) 0.059(5) Uani 0.42(2) 1 d PU A 2
H2B H 0.4204 -0.0356 -0.0459 0.070 Uiso 0.42(2) 1 calc PR A 2
C3B C 0.390(2) -0.1228(13) 0.0195(17) 0.074(6) Uani 0.42(2) 1 d PU A 2
H3B H 0.4225 -0.1547 -0.0162 0.089 Uiso 0.42(2) 1 calc PR A 2
C4B C 0.343(5) -0.148(3) 0.090(3) 0.074(7) Uani 0.42(2) 1 d PU A 2
H4B H 0.3517 -0.1968 0.1023 0.089 Uiso 0.42(2) 1 calc PR A 2
C5B C 0.285(3) -0.1072(14) 0.1416(17) 0.066(5) Uani 0.42(2) 1 d PU A 2
H5B H 0.2432 -0.1246 0.1839 0.079 Uiso 0.42(2) 1 calc PR A 2
C6B C 0.298(3) -0.0364(15) 0.1226(19) 0.046(5) Uani 0.42(2) 1 d PU A 2
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'
B B 0.0013 0.0007 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
B1B Ir1 B2 77.0(14) ?
B1B Ir1 B3 73(3) ?
B2 Ir1 B3 84.9(3) y
B1B Ir1 B1A 9(2) ?
B2 Ir1 B1A 85.5(9) y
B3 Ir1 B1A 73.2(19) y
B1B Ir1 P1 152(3) ?
B2 Ir1 P1 91.6(2) y
B3 Ir1 P1 132.8(2) y
B1A Ir1 P1 153.6(19) y
B1B Ir1 P2 103.0(14) ?
B2 Ir1 P2 172.9(2) y
B3 Ir1 P2 102.0(2) y
B1A Ir1 P2 94.5(9) y
P1 Ir1 P2 85.20(6) y
C22 P1 C25 104.9(3) ?
C22 P1 C19 102.6(3) ?
C25 P1 C19 103.3(3) ?
C22 P1 Ir1 118.9(2) ?
C25 P1 Ir1 109.0(2) ?
C19 P1 Ir1 116.4(2) ?
C27 P2 C26 104.7(3) ?
C27 P2 C30 101.8(3) ?
C26 P2 C30 101.8(3) ?
C27 P2 Ir1 119.8(2) ?
C26 P2 Ir1 107.4(2) ?
C30 P2 Ir1 119.1(2) ?
C13 O5 B3 106.9(5) ?
C18 O6 B3 106.3(5) ?
O4 B2 O3 107.8(5) ?
O4 B2 Ir1 126.2(5) ?
O3 B2 Ir1 126.0(5) ?
C7 O3 B2 105.6(5) ?
C12 O4 B2 107.4(5) ?
C12 C7 O3 109.9(6) ?
C12 C7 C8 121.8(7) ?
O3 C7 C8 128.2(7) ?
C7 C8 C9 115.6(7) ?
C7 C8 H8 122.2 ?
C9 C8 H8 122.2 ?
C10 C9 C8 122.2(7) ?
C10 C9 H9 118.9 ?
C8 C9 H9 118.9 ?
C9 C10 C11 122.0(7) ?
C9 C10 H10 119.0 ?
C11 C10 H10 119.0 ?
C10 C11 C12 116.3(7) ?
C10 C11 H11 121.8 ?
C12 C11 H11 121.8 ?
C7 C12 O4 109.3(5) ?
C7 C12 C11 121.9(6) ?
O4 C12 C11 128.8(6) ?
C14 C13 O5 128.9(6) ?
C14 C13 C18 122.0(6) ?
O5 C13 C18 109.1(5) ?
C13 C14 C15 117.6(6) ?
C13 C14 H14 121.2 ?
C15 C14 H14 121.2 ?
C16 C15 C14 120.3(6) ?
C16 C15 H15 119.8 ?
C14 C15 H15 119.8 ?
C17 C16 C15 121.4(7) ?
C17 C16 H16 119.3 ?
C15 C16 H16 119.3 ?
C18 C17 C16 118.9(6) ?
C18 C17 H17 120.6 ?
C16 C17 H17 120.6 ?
C17 C18 O6 131.0(5) ?
C17 C18 C13 119.8(6) ?
O6 C18 C13 109.2(5) ?
C21 C19 C20 110.2(6) ?
C21 C19 P1 112.0(5) ?
C20 C19 P1 112.0(5) ?
C21 C19 H19 107.5 ?
C20 C19 H19 107.5 ?
P1 C19 H19 107.5 ?
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 109.5 ?
C19 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C19 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
C23 C22 C24 110.1(5) ?
C23 C22 P1 111.8(4) ?
C24 C22 P1 114.0(5) ?
C23 C22 H22 106.8 ?
C24 C22 H22 106.8 ?
P1 C22 H22 106.8 ?
C22 C23 H23A 109.5 ?
C22 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C22 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
C22 C24 H24A 109.5 ?
C22 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C22 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C26 C25 P1 113.0(4) ?
C26 C25 H25A 109.0 ?
P1 C25 H25A 109.0 ?
C26 C25 H25B 109.0 ?
P1 C25 H25B 109.0 ?
H25A C25 H25B 107.8 ?
C25 C26 P2 112.7(5) ?
C25 C26 H26A 109.1 ?
P2 C26 H26A 109.1 ?
C25 C26 H26B 109.1 ?
P2 C26 H26B 109.1 ?
H26A C26 H26B 107.8 ?
C29 C27 C28 110.0(6) ?
C29 C27 P2 111.9(4) ?
C28 C27 P2 115.5(5) ?
C29 C27 H27 106.3 ?
C28 C27 H27 106.3 ?
P2 C27 H27 106.3 ?
C27 C28 H28A 109.5 ?
C27 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C27 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C27 C29 H29A 109.5 ?
C27 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C27 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
C32 C30 C31 109.9(6) ?
C32 C30 P2 111.8(5) ?
C31 C30 P2 110.7(5) ?
C32 C30 H30 108.1 ?
C31 C30 H30 108.1 ?
P2 C30 H30 108.1 ?
C30 C31 H31A 109.5 ?
C30 C31 H31B 109.5 ?
H31A C31 H31B 109.5 ?
C30 C31 H31C 109.5 ?
H31A C31 H31C 109.5 ?
H31B C31 H31C 109.5 ?
C30 C32 H32A 109.5 ?
C30 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
C30 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
O5 B3 O6 108.2(5) ?
O5 B3 Ir1 122.4(5) ?
O6 B3 Ir1 128.5(5) ?
O1A B1A O2A 107(4) ?
O1A B1A Ir1 127(4) ?
O2A B1A Ir1 124(4) ?
B1A O1A C1A 107(3) ?
C6A O2A B1A 105(3) ?
C6A C1A O1A 111.5(19) ?
C6A C1A C2A 120.6(19) ?
O1A C1A C2A 127(2) ?
C1A C2A C3A 118(2) ?
C1A C2A H2A 120.9 ?
C3A C2A H2A 120.9 ?
C2A C3A C4A 117(3) ?
C2A C3A H3A 121.3 ?
C4A C3A H3A 121.3 ?
C5A C4A C3A 125(2) ?
C5A C4A H4A 117.7 ?
C3A C4A H4A 117.7 ?
C6A C5A C4A 112.3(17) ?
C6A C5A H5A 123.9 ?
C4A C5A H5A 123.9 ?
C1A C6A O2A 109.2(15) ?
C1A C6A C5A 126.7(17) ?
O2A C6A C5A 124.0(15) ?
O2B B1B O1B 102(6) ?
O2B B1B Ir1 136(6) ?
O1B B1B Ir1 119(6) ?
C1B O1B B1B 108(4) ?
C6B O2B B1B 109(4) ?
O1B C1B C6B 106(2) ?
O1B C1B C2B 130(2) ?
C6B C1B C2B 124(2) ?
C3B C2B C1B 115(2) ?
C3B C2B H2B 122.3 ?
C1B C2B H2B 122.3 ?
C2B C3B C4B 121(3) ?
C2B C3B H3B 119.3 ?
C4B C3B H3B 119.3 ?
C5B C4B C3B 124(4) ?
C5B C4B H4B 118.0 ?
C3B C4B H4B 118.0 ?
C4B C5B C6B 110(3) ?
C4B C5B H5B 125.0 ?
C6B C5B H5B 125.0 ?
C1B C6B O2B 111(2) ?
C1B C6B C5B 124(2) ?
O2B C6B C5B 125(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 B1B 2.11(9) ?
Ir1 B2 2.093(7) y
Ir1 B3 2.111(7) y
Ir1 B1A 2.07(6) y
Ir1 P1 2.3656(16) y
Ir1 P2 2.3774(15) y
P1 C22 1.848(7) ?
P1 C25 1.851(6) ?
P1 C19 1.861(6) ?
P2 C27 1.851(6) ?
P2 C26 1.853(7) ?
P2 C30 1.862(7) ?
O5 C13 1.378(7) ?
O5 B3 1.402(8) ?
O6 C18 1.371(7) ?
O6 B3 1.431(8) ?
B2 O4 1.400(8) ?
B2 O3 1.416(9) ?
O3 C7 1.386(8) ?
O4 C12 1.366(7) ?
C7 C12 1.350(9) ?
C7 C8 1.395(10) ?
C8 C9 1.393(10) ?
C8 H8 0.9500 ?
C9 C10 1.343(10) ?
C9 H9 0.9500 ?
C10 C11 1.383(10) ?
C10 H10 0.9500 ?
C11 C12 1.388(9) ?
C11 H11 0.9500 ?
C13 C14 1.357(8) ?
C13 C18 1.392(8) ?
C14 C15 1.400(9) ?
C14 H14 0.9500 ?
C15 C16 1.371(10) ?
C15 H15 0.9500 ?
C16 C17 1.370(9) ?
C16 H16 0.9500 ?
C17 C18 1.366(9) ?
C17 H17 0.9500 ?
C19 C21 1.514(9) ?
C19 C20 1.518(10) ?
C19 H19 1.0000 ?
C20 H20A 0.9800 ?
C20 H20B 0.9800 ?
C20 H20C 0.9800 ?
C21 H21A 0.9800 ?
C21 H21B 0.9800 ?
C21 H21C 0.9800 ?
C22 C23 1.537(9) ?
C22 C24 1.534(9) ?
C22 H22 1.0000 ?
C23 H23A 0.9800 ?
C23 H23B 0.9800 ?
C23 H23C 0.9800 ?
C24 H24A 0.9800 ?
C24 H24B 0.9800 ?
C24 H24C 0.9800 ?
C25 C26 1.554(9) ?
C25 H25A 0.9900 ?
C25 H25B 0.9900 ?
C26 H26A 0.9900 ?
C26 H26B 0.9900 ?
C27 C29 1.515(9) ?
C27 C28 1.522(8) ?
C27 H27 1.0000 ?
C28 H28A 0.9800 ?
C28 H28B 0.9800 ?
C28 H28C 0.9800 ?
C29 H29A 0.9800 ?
C29 H29B 0.9800 ?
C29 H29C 0.9800 ?
C30 C32 1.514(10) ?
C30 C31 1.554(9) ?
C30 H30 1.0000 ?
C31 H31A 0.9800 ?
C31 H31B 0.9800 ?
C31 H31C 0.9800 ?
C32 H32A 0.9800 ?
C32 H32B 0.9800 ?
C32 H32C 0.9800 ?
B1A O1A 1.41(7) ?
B1A O2A 1.45(7) ?
O1A C1A 1.36(3) ?
O2A C6A 1.41(2) ?
C1A C6A 1.33(2) ?
C1A C2A 1.37(2) ?
C2A C3A 1.41(4) ?
C2A H2A 0.9500 ?
C3A C4A 1.41(4) ?
C3A H3A 0.9500 ?
C4A C5A 1.40(2) ?
C4A H4A 0.9500 ?
C5A C6A 1.37(2) ?
C5A H5A 0.9500 ?
B1B O2B 1.40(10) ?
B1B O1B 1.45(10) ?
O1B C1B 1.40(4) ?
O2B C6B 1.36(3) ?
C1B C6B 1.35(3) ?
C1B C2B 1.32(3) ?
C2B C3B 1.35(3) ?
C2B H2B 0.9500 ?
C3B C4B 1.40(5) ?
C3B H3B 0.9500 ?
C4B C5B 1.39(5) ?
C4B H4B 0.9500 ?
C5B C6B 1.40(4) ?
C5B H5B 0.9500 ?
