#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:40:04 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104778.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_7104778
loop_
_publ_author_name
'Chotana, Ghayoor A'
'Vanchura, 2nd, Britt A'
'Tse, Man Kin'
'Staples, Richard J'
'Maleczka, Jr, Robert E'
'Smith, 3rd, Milton R'
_publ_section_title
;
 Getting the sterics just right: a five-coordinate iridium trisboryl
 complex that reacts with C-H bonds at room temperature.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5731
_journal_page_last               5733
_journal_paper_doi               10.1039/b914736e
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C32 H68 B3 Ir O6 P2'
_chemical_formula_sum            'C32 H68 B3 Ir O6 P2'
_chemical_formula_weight         835.43
_chemical_name_common            (dippe)Ir(BPin)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                 104.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.821(4)
_cell_length_b                   12.668(3)
_cell_length_c                   18.491(4)
_cell_measurement_reflns_used    5186
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      1.97
_cell_volume                     4035.9(14)
_computing_cell_refinement       'SMART (BRUKER, V5.625, 2001)'
_computing_data_collection       'ASTRO (BRUKER, V5.007, 1997)'
_computing_data_reduction        'SAINT (BRUKER, V7.34A, 2006)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_refinement
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_diffrn_ambient_temperature      446(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω
_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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34198
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    3.424
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.873628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+20.5718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                4527
_reflns_number_total             5816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914736e.txt
_cod_data_source_block           p21csad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7104778
#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 0.244919(19) 0.01368(2) 0.140488(18) 0.02520(13) Uani 1 1 d . . .
P1 P 0.32113(15) 0.02636(19) 0.05384(14) 0.0389(6) Uani 1 1 d . A .
P2 P 0.22494(17) 0.19604(19) 0.12072(15) 0.0451(7) Uani 1 1 d . A .
B3 B 0.1655(6) -0.0052(7) 0.2048(5) 0.031(2) Uani 1 1 d . A .
O6 O 0.1735(4) -0.0037(6) 0.2800(4) 0.059(2) Uani 1 1 d . . .
O1 O 0.3551(5) -0.0913(6) 0.2738(4) 0.073(3) Uani 1 1 d . . .
O5 O 0.0875(4) -0.0208(7) 0.1692(4) 0.069(2) Uani 1 1 d . . .
O2 O 0.3441(4) 0.0817(5) 0.2892(4) 0.056(2) Uani 1 1 d . . .
B1 B 0.3199(6) 0.0011(8) 0.2417(6) 0.033(2) Uani 1 1 d . A .
C5 C 0.3902(6) 0.0462(8) 0.3611(6) 0.052(2) Uani 1 1 d U A .
C16 C 0.0918(8) 0.0313(11) 0.3597(7) 0.086(3) Uani 1 1 d U . .
H16A H 0.1328 0.0182 0.4038 0.128 Uiso 1 1 calc R A .
H16B H 0.0428 0.0153 0.3697 0.128 Uiso 1 1 calc R . .
H16C H 0.0927 0.1042 0.3457 0.128 Uiso 1 1 calc R . .
C17 C 0.1028(7) -0.0361(10) 0.2980(7) 0.066(2) Uani 1 1 d U A .
C1 C 0.3876(7) -0.1499(9) 0.3980(7) 0.074(3) Uani 1 1 d U . .
H1A H 0.3334 -0.1457 0.3965 0.111 Uiso 1 1 calc R A .
H1B H 0.4180 -0.1360 0.4480 0.111 Uiso 1 1 calc R . .
H1C H 0.3993 -0.2193 0.3832 0.111 Uiso 1 1 calc R . .
C2 C 0.4063(6) -0.0702(8) 0.3460(6) 0.050(2) Uani 1 1 d U A .
C14 C 0.0425(7) -0.0257(11) 0.2232(7) 0.073(2) Uani 1 1 d U A .
C18 C 0.1153(7) -0.1489(10) 0.3244(7) 0.082(3) Uani 1 1 d U . .
H18A H 0.1238 -0.1922 0.2846 0.123 Uiso 1 1 calc R A .
H18B H 0.0704 -0.1735 0.3389 0.123 Uiso 1 1 calc R . .
H18C H 0.1599 -0.1527 0.3664 0.123 Uiso 1 1 calc R . .
C4 C 0.3405(7) 0.0583(10) 0.4146(6) 0.069(3) Uani 1 1 d U . .
H4A H 0.3218 0.1295 0.4128 0.103 Uiso 1 1 calc R A .
H4B H 0.3705 0.0425 0.4644 0.103 Uiso 1 1 calc R . .
H4C H 0.2973 0.0107 0.4010 0.103 Uiso 1 1 calc R . .
C3 C 0.4874(7) -0.0907(10) 0.3373(8) 0.081(3) Uani 1 1 d U . .
H3A H 0.4887 -0.1580 0.3139 0.122 Uiso 1 1 calc R A .
H3B H 0.5236 -0.0907 0.3857 0.122 Uiso 1 1 calc R . .
H3C H 0.5012 -0.0363 0.3070 0.122 Uiso 1 1 calc R . .
C6 C 0.4608(7) 0.1162(10) 0.3835(7) 0.079(3) Uani 1 1 d U . .
H6A H 0.4892 0.1130 0.3459 0.119 Uiso 1 1 calc R A .
H6B H 0.4934 0.0926 0.4304 0.119 Uiso 1 1 calc R . .
H6C H 0.4449 0.1877 0.3884 0.119 Uiso 1 1 calc R . .
C13 C -0.0007(8) 0.0807(12) 0.2138(9) 0.107(4) Uani 1 1 d U . .
H13A H 0.0333 0.1346 0.2402 0.160 Uiso 1 1 calc R A .
H13B H -0.0453 0.0752 0.2337 0.160 Uiso 1 1 calc R . .
H13C H -0.0170 0.0985 0.1617 0.160 Uiso 1 1 calc R . .
C29 C 0.4280(6) 0.0159(8) 0.0849(6) 0.054(2) Uani 1 1 d U . .
H29 H 0.4488 0.0322 0.0420 0.065 Uiso 1 1 calc R A .
C20 C 0.2475(6) 0.3043(8) 0.1895(6) 0.049(2) Uani 1 1 d U . .
H20 H 0.2265 0.3698 0.1640 0.059 Uiso 1 1 calc R A .
C26 C 0.2973(6) -0.0645(10) -0.0278(6) 0.060(3) Uani 1 1 d U . .
H26 H 0.3133 -0.1350 -0.0079 0.072 Uiso 1 1 calc R A .
C21 C 0.3337(7) 0.3195(9) 0.2227(7) 0.071(3) Uani 1 1 d U A .
H21A H 0.3418 0.3717 0.2616 0.106 Uiso 1 1 calc R . .
H21B H 0.3575 0.3427 0.1844 0.106 Uiso 1 1 calc R . .
H21C H 0.3565 0.2539 0.2431 0.106 Uiso 1 1 calc R . .
C19 C 0.2067(6) 0.2839(8) 0.2526(6) 0.059(3) Uani 1 1 d U A .
H19A H 0.2238 0.2175 0.2762 0.088 Uiso 1 1 calc R . .
H19B H 0.1515 0.2820 0.2319 0.088 Uiso 1 1 calc R . .
H19C H 0.2195 0.3395 0.2890 0.088 Uiso 1 1 calc R . .
C27 C 0.3418(7) -0.0432(10) -0.0874(6) 0.066(3) Uani 1 1 d U A .
H27A H 0.3260 -0.0933 -0.1274 0.099 Uiso 1 1 calc R . .
H27B H 0.3965 -0.0501 -0.0654 0.099 Uiso 1 1 calc R . .
H27C H 0.3307 0.0270 -0.1068 0.099 Uiso 1 1 calc R . .
C28 C 0.4537(6) -0.0954(9) 0.1112(7) 0.063(3) Uani 1 1 d U A .
H28A H 0.5093 -0.0975 0.1286 0.094 Uiso 1 1 calc R . .
H28B H 0.4370 -0.1439 0.0703 0.094 Uiso 1 1 calc R . .
H28C H 0.4311 -0.1151 0.1511 0.094 Uiso 1 1 calc R . .
C30 C 0.4619(7) 0.0955(10) 0.1465(7) 0.072(3) Uani 1 1 d U A .
H30A H 0.4415 0.0822 0.1890 0.108 Uiso 1 1 calc R . .
H30B H 0.4481 0.1657 0.1284 0.108 Uiso 1 1 calc R . .
H30C H 0.5174 0.0887 0.1611 0.108 Uiso 1 1 calc R . .
C31 C 0.3033(9) 0.1561(8) 0.0082(8) 0.087(4) Uani 1 1 d U . .
H31A H 0.3509 0.1791 -0.0032 0.105 Uiso 1 1 calc R A .
H31B H 0.2647 0.1472 -0.0391 0.105 Uiso 1 1 calc R . .
C23 C 0.1207(8) 0.2174(9) 0.0762(8) 0.082(3) Uani 1 1 d U . .
H23 H 0.0942 0.2046 0.1157 0.098 Uiso 1 1 calc R A .
C25 C 0.2109(7) -0.0710(12) -0.0618(6) 0.082(3) Uani 1 1 d U A .
H25A H 0.1926 -0.0047 -0.0848 0.123 Uiso 1 1 calc R . .
H25B H 0.1851 -0.0865 -0.0234 0.123 Uiso 1 1 calc R . .
H25C H 0.2002 -0.1259 -0.0988 0.123 Uiso 1 1 calc R . .
C32 C 0.2767(9) 0.2410(9) 0.0501(8) 0.089(4) Uani 1 1 d U A .
H32A H 0.2424 0.2872 0.0147 0.107 Uiso 1 1 calc R . .
H32B H 0.3214 0.2825 0.0756 0.107 Uiso 1 1 calc R . .
C22 C 0.0913(9) 0.1334(11) 0.0187(8) 0.097(4) Uani 1 1 d U A .
H22A H 0.0356 0.1325 0.0059 0.146 Uiso 1 1 calc R . .
H22B H 0.1108 0.0659 0.0387 0.146 Uiso 1 1 calc R . .
H22C H 0.1089 0.1479 -0.0252 0.146 Uiso 1 1 calc R . .
C24 C 0.0957(8) 0.3265(10) 0.0470(8) 0.102(4) Uani 1 1 d U A .
H24A H 0.1183 0.3429 0.0065 0.153 Uiso 1 1 calc R . .
H24B H 0.1126 0.3771 0.0864 0.153 Uiso 1 1 calc R . .
H24C H 0.0401 0.3288 0.0295 0.153 Uiso 1 1 calc R . .
C15 C -0.0138(8) -0.1128(13) 0.2026(8) 0.108(4) Uani 1 1 d U . .
H15A H -0.0500 -0.0969 0.1558 0.163 Uiso 1 1 calc R A .
H15B H -0.0412 -0.1211 0.2407 0.163 Uiso 1 1 calc R . .
H15C H 0.0132 -0.1770 0.1979 0.163 Uiso 1 1 calc R . .
B2A B 0.2426(4) -0.1499(3) 0.1399(4) 0.030(2) Uani 0.714(5) 1 d PGD A 1
O3A O 0.2958(3) -0.2179(4) 0.1173(4) 0.035(2) Uani 0.714(5) 1 d PGD A 1
C8A C 0.2714(3) -0.3236(3) 0.1231(3) 0.061(2) Uani 0.714(5) 1 d PGDU A 1
C11A C 0.2032(3) -0.3209(4) 0.1494(3) 0.0633(17) Uani 0.714(5) 1 d PGDU A 1
O4A O 0.1854(3) -0.2136(4) 0.1597(4) 0.049(3) Uani 0.714(5) 1 d PGD A 1
C7A C 0.3431(4) -0.3536(6) 0.1927(5) 0.058(3) Uani 0.714(5) 1 d PGDU A 1
H7A1 H 0.3900 -0.3560 0.1763 0.088 Uiso 0.714(5) 1 calc PR A 1
H7A2 H 0.3340 -0.4215 0.2119 0.088 Uiso 0.714(5) 1 calc PR A 1
H7A3 H 0.3480 -0.3014 0.2312 0.088 Uiso 0.714(5) 1 calc PR A 1
C9A C 0.3046(5) -0.3994(5) 0.0801(5) 0.077(4) Uani 0.714(5) 1 d PGDU A 1
H9A1 H 0.2951 -0.3758 0.0292 0.115 Uiso 0.714(5) 1 calc PR A 1
H9A2 H 0.2810 -0.4672 0.0814 0.115 Uiso 0.714(5) 1 calc PR A 1
H9A3 H 0.3595 -0.4048 0.1016 0.115 Uiso 0.714(5) 1 calc PR A 1
C10A C 0.1964(5) -0.3954(6) 0.2154(5) 0.058(3) Uani 0.714(5) 1 d PGDU A 1
H10A H 0.1472 -0.3842 0.2265 0.088 Uiso 0.714(5) 1 calc PR A 1
H10B H 0.2374 -0.3797 0.2590 0.088 Uiso 0.714(5) 1 calc PR A 1
H10C H 0.2003 -0.4676 0.2012 0.088 Uiso 0.714(5) 1 calc PR A 1
C12A C 0.1280(3) -0.3316(7) 0.0785(5) 0.068(3) Uani 0.714(5) 1 d PGDU A 1
H12A H 0.0816 -0.3299 0.0958 0.101 Uiso 0.714(5) 1 calc PR A 1
H12B H 0.1305 -0.3972 0.0533 0.101 Uiso 0.714(5) 1 calc PR A 1
H12C H 0.1274 -0.2741 0.0446 0.101 Uiso 0.714(5) 1 calc PR A 1
B2B B 0.2523(10) -0.1481(8) 0.1425(10) 0.030(2) Uani 0.286(5) 1 d PGD A 2
O3B O 0.2372(9) -0.2075(10) 0.0752(8) 0.035(2) Uani 0.286(5) 1 d PGD A 2
C8B C 0.2200(8) -0.3127(9) 0.0921(7) 0.064(2) Uani 0.286(5) 1 d PGDU A 2
C11B C 0.2245(9) -0.3183(10) 0.1698(8) 0.0633(17) Uani 0.286(5) 1 d PGDU A 2
O4B O 0.2445(10) -0.2166(11) 0.2009(7) 0.049(3) Uani 0.286(5) 1 d PGD A 2
C7B C 0.2783(14) -0.3993(13) 0.0601(12) 0.058(5) Uani 0.286(5) 1 d PGDU A 2
H7B1 H 0.3251 -0.3641 0.0572 0.087 Uiso 0.286(5) 1 calc PR A 2
H7B2 H 0.2514 -0.4244 0.0114 0.087 Uiso 0.286(5) 1 calc PR A 2
H7B3 H 0.2910 -0.4580 0.0939 0.087 Uiso 0.286(5) 1 calc PR A 2
C9B C 0.1375(10) -0.3156(17) 0.0418(10) 0.061(5) Uani 0.286(5) 1 d PGU A 2
H9B1 H 0.1391 -0.3110 -0.0096 0.092 Uiso 0.286(5) 1 calc PR A 2
H9B2 H 0.1085 -0.2571 0.0536 0.092 Uiso 0.286(5) 1 calc PR A 2
H9B3 H 0.1130 -0.3805 0.0497 0.092 Uiso 0.286(5) 1 calc PR A 2
C12B C 0.1655(13) -0.3906(15) 0.1858(12) 0.059(4) Uani 0.286(5) 1 d PGU A 2
H12D H 0.1705 -0.3924 0.2387 0.089 Uiso 0.286(5) 1 calc PR A 2
H12E H 0.1732 -0.4603 0.1685 0.089 Uiso 0.286(5) 1 calc PR A 2
H12F H 0.1146 -0.3661 0.1605 0.089 Uiso 0.286(5) 1 calc PR A 2
C10B C 0.3233(11) -0.3649(15) 0.2128(11) 0.058(3) Uani 0.286(5) 1 d PGDU A 2
H10D H 0.3305 -0.3711 0.2659 0.088 Uiso 0.286(5) 1 calc PR A 2
H10E H 0.3601 -0.3155 0.2027 0.088 Uiso 0.286(5) 1 calc PR A 2
H10F H 0.3309 -0.4326 0.1925 0.088 Uiso 0.286(5) 1 calc PR 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'
B B 0.0013 0.0007 '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'
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
B1 Ir1 B2B 83.1(6) . . ?
B1 Ir1 B2A 86.2(3) . . ?
B2B Ir1 B2A 4.7(5) . . ?
B1 Ir1 B3 81.2(4) . . ?
B2B Ir1 B3 85.7(5) . . ?
B2A Ir1 B3 82.7(3) . . ?
B1 Ir1 P2 105.1(3) . . ?
B2B Ir1 P2 171.8(5) . . ?
B2A Ir1 P2 168.3(2) . . ?
B3 Ir1 P2 95.9(3) . . ?
B1 Ir1 P1 106.1(3) . . ?
B2B Ir1 P1 92.0(5) . . ?
B2A Ir1 P1 94.50(19) . . ?
B3 Ir1 P1 172.1(3) . . ?
P2 Ir1 P1 85.30(9) . . ?
C31 P1 C29 104.5(6) . . ?
C31 P1 C26 101.8(6) . . ?
C29 P1 C26 102.3(5) . . ?
C31 P1 Ir1 108.1(4) . . ?
C29 P1 Ir1 120.7(4) . . ?
C26 P1 Ir1 117.2(3) . . ?
C20 P2 C23 102.4(5) . . ?
C20 P2 C32 101.3(5) . . ?
C23 P2 C32 105.3(7) . . ?
C20 P2 Ir1 128.8(4) . . ?
C23 P2 Ir1 107.9(4) . . ?
C32 P2 Ir1 109.0(4) . . ?
O6 B3 O5 108.4(8) . . ?
O6 B3 Ir1 132.3(7) . . ?
O5 B3 Ir1 119.2(7) . . ?
B3 O6 C17 111.2(8) . . ?
B1 O1 C2 110.5(8) . . ?
B3 O5 C14 110.2(8) . . ?
B1 O2 C5 112.2(8) . . ?
O2 B1 O1 109.0(8) . . ?
O2 B1 Ir1 125.1(7) . . ?
O1 B1 Ir1 125.9(7) . . ?
O2 C5 C4 106.4(9) . . ?
O2 C5 C6 108.0(9) . . ?
C4 C5 C6 110.6(10) . . ?
O2 C5 C2 102.6(8) . . ?
C4 C5 C2 112.8(9) . . ?
C6 C5 C2 115.6(10) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 C16 108.0(10) . . ?
O6 C17 C18 106.1(10) . . ?
C16 C17 C18 109.6(11) . . ?
O6 C17 C14 102.8(8) . . ?
C16 C17 C14 116.7(11) . . ?
C18 C17 C14 112.8(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 106.3(9) . . ?
O1 C2 C3 105.5(9) . . ?
C1 C2 C3 109.2(10) . . ?
O1 C2 C5 104.1(8) . . ?
C1 C2 C5 116.6(9) . . ?
C3 C2 C5 114.1(9) . . ?
O5 C14 C15 108.6(11) . . ?
O5 C14 C17 104.2(9) . . ?
C15 C14 C17 116.4(12) . . ?
O5 C14 C13 103.7(10) . . ?
C15 C14 C13 109.8(12) . . ?
C17 C14 C13 113.2(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C28 C29 C30 110.2(10) . . ?
C28 C29 P1 111.6(7) . . ?
C30 C29 P1 111.4(8) . . ?
C28 C29 H29 107.8 . . ?
C30 C29 H29 107.8 . . ?
P1 C29 H29 107.8 . . ?
C21 C20 C19 109.8(9) . . ?
C21 C20 P2 113.2(7) . . ?
C19 C20 P2 109.6(7) . . ?
C21 C20 H20 108.0 . . ?
C19 C20 H20 108.0 . . ?
P2 C20 H20 108.0 . . ?
C25 C26 C27 111.7(9) . . ?
C25 C26 P1 111.7(8) . . ?
C27 C26 P1 114.9(8) . . ?
C25 C26 H26 106.0 . . ?
C27 C26 H26 106.0 . . ?
P1 C26 H26 106.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P1 116.9(8) . . ?
C32 C31 H31A 108.1 . . ?
P1 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
P1 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C22 C23 C24 112.3(11) . . ?
C22 C23 P2 109.9(10) . . ?
C24 C23 P2 117.7(10) . . ?
C22 C23 H23 105.3 . . ?
C24 C23 H23 105.3 . . ?
P2 C23 H23 105.3 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C32 P2 115.3(8) . . ?
C31 C32 H32A 108.5 . . ?
P2 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
P2 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4A B2A O3A 108.0 . . ?
O4A B2A Ir1 125.5(3) . . ?
O3A B2A Ir1 126.5(3) . . ?
B2A O3A C8A 108.0 . . ?
C11A C8A O3A 108.0 . . ?
C11A C8A C9A 134.5 . . ?
O3A C8A C9A 113.8 . . ?
C11A C8A C7A 107.8 . . ?
O3A C8A C7A 95.1 . . ?
C9A C8A C7A 86.0 . . ?
C8A C11A O4A 108.0 . . ?
C8A C11A C10A 119.6 . . ?
O4A C11A C10A 113.9 . . ?
C8A C11A C12A 109.0 . . ?
O4A C11A C12A 91.3 . . ?
C10A C11A C12A 111.4 . . ?
B2A O4A C11A 108.0 . . ?
C8A C7A H7A1 109.5 . . ?
C8A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C8A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C11A C10A H10A 109.5 . . ?
C11A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C11A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
O3B B2B O4B 108.0 . . ?
O3B B2B Ir1 121.1(9) . . ?
O4B B2B Ir1 127.3(9) . . ?
C8B O3B B2B 108.0 . . ?
O3B C8B C11B 108.0 . . ?
O3B C8B C9B 96.7 . . ?
C11B C8B C9B 114.3 . . ?
O3B C8B C7B 110.0 . . ?
C11B C8B C7B 115.7 . . ?
C9B C8B C7B 110.4 . . ?
O4B C11B C8B 108.0 . . ?
O4B C11B C12B 126.7 . . ?
C8B C11B C12B 112.0 . . ?
O4B C11B C10B 90.1 . . ?
C8B C11B C10B 104.8 . . ?
C12B C11B C10B 111.5 . . ?
B2B O4B C11B 108.0 . . ?
C8B C7B H7B1 109.5 . . ?
C8B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C8B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C10B H10D 109.5 . . ?
C11B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C11B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 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 B1 2.009(11) . ?
Ir1 B2B 2.053(11) . ?
Ir1 B2A 2.073(4) . ?
Ir1 B3 2.082(9) . ?
Ir1 P2 2.352(2) . ?
Ir1 P1 2.356(2) . ?
P1 C31 1.837(11) . ?
P1 C29 1.848(10) . ?
P1 C26 1.860(11) . ?
P2 C20 1.843(10) . ?
P2 C23 1.850(13) . ?
P2 C32 1.869(11) . ?
B3 O6 1.361(12) . ?
B3 O5 1.392(12) . ?
O6 C17 1.443(12) . ?
O1 B1 1.389(12) . ?
O1 C2 1.436(12) . ?
O5 C14 1.434(13) . ?
O2 B1 1.344(12) . ?
O2 C5 1.444(12) . ?
C5 C4 1.495(14) . ?
C5 C6 1.508(15) . ?
C5 C2 1.542(15) . ?
C16 C17 1.478(16) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.507(16) . ?
C17 C14 1.525(17) . ?
C1 C2 1.490(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.516(15) . ?
C14 C15 1.473(17) . ?
C14 C13 1.540(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 C28 1.524(15) . ?
C29 C30 1.526(14) . ?
C29 H29 0.9800 . ?
C20 C21 1.515(14) . ?
C20 C19 1.547(14) . ?
C20 H20 0.9800 . ?
C26 C25 1.508(15) . ?
C26 C27 1.538(13) . ?
C26 H26 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.474(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C23 C22 1.501(17) . ?
C23 C24 1.508(16) . ?
C23 H23 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
B2A O4A 1.4200 . ?
B2A O3A 1.4200 . ?
O3A C8A 1.4200 . ?
C8A C11A 1.4200 . ?
C8A C9A 1.4644 . ?
C8A C7A 1.6096 . ?
C11A O4A 1.4200 . ?
C11A C10A 1.5728 . ?
C11A C12A 1.6224 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
B2B O3B 1.4200 . ?
B2B O4B 1.4200 . ?
O3B C8B 1.4200 . ?
C8B C11B 1.4200 . ?
C8B C9B 1.5262 . ?
C8B C7B 1.7160 . ?
C11B O4B 1.4200 . ?
C11B C12B 1.4808 . ?
C11B C10B 1.8340 . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
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
B1 Ir1 P1 C31 -116.6(6) . . . . ?
B2B Ir1 P1 C31 160.1(7) . . . . ?
B2A Ir1 P1 C31 156.1(6) . . . . ?
B3 Ir1 P1 C31 87(2) . . . . ?
P2 Ir1 P1 C31 -12.2(5) . . . . ?
B1 Ir1 P1 C29 3.5(5) . . . . ?
B2B Ir1 P1 C29 -79.9(6) . . . . ?
B2A Ir1 P1 C29 -83.8(4) . . . . ?
B3 Ir1 P1 C29 -153(2) . . . . ?
P2 Ir1 P1 C29 107.9(4) . . . . ?
B1 Ir1 P1 C26 129.2(5) . . . . ?
B2B Ir1 P1 C26 45.9(7) . . . . ?
B2A Ir1 P1 C26 41.9(5) . . . . ?
B3 Ir1 P1 C26 -27(2) . . . . ?
P2 Ir1 P1 C26 -126.4(4) . . . . ?
B1 Ir1 P2 C20 -16.2(5) . . . . ?
B2B Ir1 P2 C20 167(3) . . . . ?
B2A Ir1 P2 C20 148.9(10) . . . . ?
B3 Ir1 P2 C20 66.2(5) . . . . ?
P1 Ir1 P2 C20 -121.6(5) . . . . ?
B1 Ir1 P2 C23 -139.6(6) . . . . ?
B2B Ir1 P2 C23 44(3) . . . . ?
B2A Ir1 P2 C23 25.5(11) . . . . ?
B3 Ir1 P2 C23 -57.2(6) . . . . ?
P1 Ir1 P2 C23 115.0(5) . . . . ?
B1 Ir1 P2 C32 106.5(6) . . . . ?
B2B Ir1 P2 C32 -70(3) . . . . ?
B2A Ir1 P2 C32 -88.3(11) . . . . ?
B3 Ir1 P2 C32 -171.0(6) . . . . ?
P1 Ir1 P2 C32 1.1(5) . . . . ?
B1 Ir1 B3 O6 10.7(9) . . . . ?
B2B Ir1 B3 O6 94.4(10) . . . . ?
B2A Ir1 B3 O6 98.0(9) . . . . ?
P2 Ir1 B3 O6 -93.7(9) . . . . ?
P1 Ir1 B3 O6 167.6(13) . . . . ?
B1 Ir1 B3 O5 -170.7(8) . . . . ?
B2B Ir1 B3 O5 -87.1(9) . . . . ?
B2A Ir1 B3 O5 -83.5(8) . . . . ?
P2 Ir1 B3 O5 84.9(7) . . . . ?
P1 Ir1 B3 O5 -14(3) . . . . ?
O5 B3 O6 C17 9.8(11) . . . . ?
Ir1 B3 O6 C17 -171.5(8) . . . . ?
O6 B3 O5 C14 2.2(12) . . . . ?
Ir1 B3 O5 C14 -176.6(8) . . . . ?
C5 O2 B1 O1 -7.3(12) . . . . ?
C5 O2 B1 Ir1 172.7(7) . . . . ?
C2 O1 B1 O2 -1.1(12) . . . . ?
C2 O1 B1 Ir1 178.9(7) . . . . ?
B2B Ir1 B1 O2 -173.4(10) . . . . ?
B2A Ir1 B1 O2 -169.9(8) . . . . ?
B3 Ir1 B1 O2 -86.7(9) . . . . ?
P2 Ir1 B1 O2 7.2(9) . . . . ?
P1 Ir1 B1 O2 96.6(8) . . . . ?
B2B Ir1 B1 O1 6.6(9) . . . . ?
B2A Ir1 B1 O1 10.1(8) . . . . ?
B3 Ir1 B1 O1 93.3(9) . . . . ?
P2 Ir1 B1 O1 -172.8(8) . . . . ?
P1 Ir1 B1 O1 -83.4(9) . . . . ?
B1 O2 C5 C4 -106.9(10) . . . . ?
B1 O2 C5 C6 134.3(10) . . . . ?
B1 O2 C5 C2 11.8(11) . . . . ?
B3 O6 C17 C16 -140.6(10) . . . . ?
B3 O6 C17 C18 101.9(11) . . . . ?
B3 O6 C17 C14 -16.7(12) . . . . ?
B1 O1 C2 C1 131.7(10) . . . . ?
B1 O1 C2 C3 -112.4(10) . . . . ?
B1 O1 C2 C5 8.1(11) . . . . ?
O2 C5 C2 O1 -11.5(10) . . . . ?
C4 C5 C2 O1 102.6(10) . . . . ?
C6 C5 C2 O1 -128.7(10) . . . . ?
O2 C5 C2 C1 -128.1(10) . . . . ?
C4 C5 C2 C1 -14.0(14) . . . . ?
C6 C5 C2 C1 114.7(12) . . . . ?
O2 C5 C2 C3 103.0(10) . . . . ?
C4 C5 C2 C3 -142.9(10) . . . . ?
C6 C5 C2 C3 -14.2(14) . . . . ?
B3 O5 C14 C15 -136.9(11) . . . . ?
B3 O5 C14 C17 -12.3(13) . . . . ?
B3 O5 C14 C13 106.4(11) . . . . ?
O6 C17 C14 O5 16.9(12) . . . . ?
C16 C17 C14 O5 134.8(11) . . . . ?
C18 C17 C14 O5 -97.0(11) . . . . ?
O6 C17 C14 C15 136.4(11) . . . . ?
C16 C17 C14 C15 -105.7(15) . . . . ?
C18 C17 C14 C15 22.5(15) . . . . ?
O6 C17 C14 C13 -95.0(11) . . . . ?
C16 C17 C14 C13 22.9(15) . . . . ?
C18 C17 C14 C13 151.1(11) . . . . ?
C31 P1 C29 C28 -169.3(8) . . . . ?
C26 P1 C29 C28 -63.5(9) . . . . ?
Ir1 P1 C29 C28 68.9(8) . . . . ?
C31 P1 C29 C30 67.1(9) . . . . ?
C26 P1 C29 C30 172.9(8) . . . . ?
Ir1 P1 C29 C30 -54.7(9) . . . . ?
C23 P2 C20 C21 -167.7(8) . . . . ?
C32 P2 C20 C21 -59.1(9) . . . . ?
Ir1 P2 C20 C21 66.8(9) . . . . ?
C23 P2 C20 C19 69.4(9) . . . . ?
C32 P2 C20 C19 178.0(8) . . . . ?
Ir1 P2 C20 C19 -56.1(9) . . . . ?
C31 P1 C26 C25 -73.6(10) . . . . ?
C29 P1 C26 C25 178.5(9) . . . . ?
Ir1 P1 C26 C25 44.1(10) . . . . ?
C31 P1 C26 C27 54.9(10) . . . . ?
C29 P1 C26 C27 -53.0(10) . . . . ?
Ir1 P1 C26 C27 172.6(7) . . . . ?
C29 P1 C31 C32 -104.7(12) . . . . ?
C26 P1 C31 C32 149.2(12) . . . . ?
Ir1 P1 C31 C32 25.1(14) . . . . ?
C20 P2 C23 C22 -178.7(10) . . . . ?
C32 P2 C23 C22 75.8(11) . . . . ?
Ir1 P2 C23 C22 -40.5(11) . . . . ?
C20 P2 C23 C24 51.2(13) . . . . ?
C32 P2 C23 C24 -54.3(13) . . . . ?
Ir1 P2 C23 C24 -170.7(10) . . . . ?
P1 C31 C32 P2 -25.5(17) . . . . ?
C20 P2 C32 C31 151.6(12) . . . . ?
C23 P2 C32 C31 -102.0(12) . . . . ?
Ir1 P2 C32 C31 13.6(14) . . . . ?
B1 Ir1 B2A O4A 97.4(4) . . . . ?
B2B Ir1 B2A O4A 145(7) . . . . ?
B3 Ir1 B2A O4A 15.8(4) . . . . ?
P2 Ir1 B2A O4A -68.3(11) . . . . ?
P1 Ir1 B2A O4A -156.8(3) . . . . ?
B1 Ir1 B2A O3A -85.1(5) . . . . ?
B2B Ir1 B2A O3A -37(7) . . . . ?
B3 Ir1 B2A O3A -166.6(5) . . . . ?
P2 Ir1 B2A O3A 109.3(9) . . . . ?
P1 Ir1 B2A O3A 20.8(4) . . . . ?
O4A B2A O3A C8A 0.0 . . . . ?
Ir1 B2A O3A C8A -177.9(5) . . . . ?
B2A O3A C8A C11A 0.0 . . . . ?
B2A O3A C8A C9A 161.5 . . . . ?
B2A O3A C8A C7A -110.6 . . . . ?
O3A C8A C11A O4A 0.0 . . . . ?
C9A C8A C11A O4A -156.0 . . . . ?
C7A C8A C11A O4A 101.7 . . . . ?
O3A C8A C11A C10A -132.4 . . . . ?
C9A C8A C11A C10A 71.6 . . . . ?
C7A C8A C11A C10A -30.8 . . . . ?
O3A C8A C11A C12A 97.8 . . . . ?
C9A C8A C11A C12A -58.2 . . . . ?
C7A C8A C11A C12A -160.5 . . . . ?
O3A B2A O4A C11A 0.0 . . . . ?
Ir1 B2A O4A C11A 178.0(5) . . . . ?
C8A C11A O4A B2A 0.0 . . . . ?
C10A C11A O4A B2A 135.4 . . . . ?
C12A C11A O4A B2A -110.4 . . . . ?
B1 Ir1 B2B O3B -154.7(9) . . . . ?
B2A Ir1 B2B O3B 74(7) . . . . ?
B3 Ir1 B2B O3B 123.7(8) . . . . ?
P2 Ir1 B2B O3B 22(4) . . . . ?
P1 Ir1 B2B O3B -48.8(8) . . . . ?
B1 Ir1 B2B O4B 49.5(9) . . . . ?
B2A Ir1 B2B O4B -82(7) . . . . ?
B3 Ir1 B2B O4B -32.1(9) . . . . ?
P2 Ir1 B2B O4B -134(3) . . . . ?
P1 Ir1 B2B O4B 155.5(8) . . . . ?
O4B B2B O3B C8B 0.0 . . . . ?
Ir1 B2B O3B C8B -159.9(11) . . . . ?
B2B O3B C8B C11B 0.0 . . . . ?
B2B O3B C8B C9B 118.3 . . . . ?
B2B O3B C8B C7B -127.1 . . . . ?
O3B C8B C11B O4B 0.0 . . . . ?
C9B C8B C11B O4B -106.4 . . . . ?
C7B C8B C11B O4B 123.7 . . . . ?
O3B C8B C11B C12B 143.9 . . . . ?
C9B C8B C11B C12B 37.5 . . . . ?
C7B C8B C11B C12B -92.4 . . . . ?
O3B C8B C11B C10B -95.1 . . . . ?
C9B C8B C11B C10B 158.5 . . . . ?
C7B C8B C11B C10B 28.6 . . . . ?
O3B B2B O4B C11B 0.0 . . . . ?
Ir1 B2B O4B C11B 158.3(12) . . . . ?
C8B C11B O4B B2B 0.0 . . . . ?
C12B C11B O4B B2B -137.1 . . . . ?
C10B C11B O4B B2B 105.7 . . . . ?
