#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/64/4106483.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_4106483
loop_
_publ_author_name
'Michael O'Neill'
'David A. Addy'
'Ian Riddlestone'
'Michael Kelly'
'Nicholas Phillips'
'Simon Aldridge'
_publ_contact_author             'Simon Aldridge'
_publ_contact_author_email       simon.aldridge@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 272690'
_publ_section_title
;
 Borane to Boryl Hydride to Borylene Dihydride: Explicit Demonstration of
 Boron-to-Metal α-Hydride Migration in Aminoborane Activation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11500
_journal_page_last               11503
_journal_paper_doi               10.1021/ja2050748
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C15 H42 B Cl Ir N P3, C24 H12 B Cl8'
_chemical_formula_sum            'C39 H54 B2 Cl9 Ir N P3'
_chemical_formula_weight         1162.70
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             11-05-26
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.47060(10)
_cell_length_b                   17.23380(10)
_cell_length_c                   17.53330(10)
_cell_measurement_reflns_used    6222
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     4976.85(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54087
_diffrn_reflns_theta_full        26.924
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         5.128
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.291
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9275
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5845
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.0042217
_refine_ls_shift/su_mean         0.0001155
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 13.6 20.6 10.4 2.81 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0676
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0676
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5082
_reflns_number_total             5845
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.53
_oxford_diffrn_Wilson_scale      84.63
_oxford_refine_ls_r_factor_ref   0.0313
_oxford_refine_ls_scale          0.11339(2)
_oxford_reflns_number_all        5845
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '5231505 005monp11'
_cod_data_source_file            ja2050748_si_002_1.cif
_cod_data_source_block           4a.BAr(Cl)4
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        'C39 H54 B2 Cl9 Ir1 N1 P3'
_cod_database_code               4106483
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S  H(11,X'S) 
REM RIDE IR  (   1,X'S) H   (  11,X'S) 
RIDE C   (   4,X'S) H   (  42,X'S) H   (  41,X'S) H   (  43,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  53,X'S) H   (  52,X'S) 
RIDE C   (   6,X'S) H   (  62,X'S) H   (  61,X'S) H   (  63,X'S) 
RIDE C   (   8,X'S) H   (  82,X'S) H   (  83,X'S) H   (  81,X'S) 
RIDE C   (   9,X)   H   (  91,X)   H   (  92,X) 
RIDE C   (   9,Z)   H   (  91,Z)   H   (  92,Z) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DIST 0.95, 0.001 = C(12) TO H(121) 
DIST 0.95, 0.001 = C(14) TO H(141) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
x+1/2,y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.701588(8) 0.2500 0.697939(7) 0.0178 1.0000 Uani S T
Cl2 Cl 0.57432(7) 0.2500 0.77337(7) 0.0394 1.0000 Uani S T
P3 P 0.68597(5) 0.38447(4) 0.69494(4) 0.0267 1.0000 Uani . .
C4 C 0.6624(3) 0.4299(2) 0.7860(2) 0.0456 1.0000 Uani . .
C5 C 0.6016(2) 0.4135(2) 0.6354(2) 0.0511 1.0000 Uani . .
C6 C 0.7685(2) 0.44318(19) 0.6592(2) 0.0389 1.0000 Uani . .
P7 P 0.78914(7) 0.2500 0.80551(5) 0.0218 1.0000 Uani S T
C8 C 0.8610(2) 0.3300(2) 0.81298(19) 0.0375 1.0000 Uani . .
C9 C 0.7384(3) 0.2500 0.8978(2) 0.0365 1.0000 Uani S T
B10 B 0.7823(3) 0.2500 0.6208(3) 0.0234 1.0000 Uani S T
N11 N 0.8367(2) 0.2500 0.56353(18) 0.0238 1.0000 Uani S T
C12 C 0.8163(3) 0.250000(7) 0.4804(2) 0.0306 1.0000 Uani DS T
C13 C 0.7714(2) 0.1769(2) 0.4582(2) 0.0455 1.0000 Uani . .
C14 C 0.9243(2) 0.250000(7) 0.5858(2) 0.0265 1.0000 Uani DS T
C15 C 0.9671(2) 0.3230(2) 0.5588(2) 0.0378 1.0000 Uani . .
Cl16 Cl 0.89402(4) 0.53332(4) 0.49518(4) 0.0296 1.0000 Uani . .
C17 C 0.80538(15) 0.58062(15) 0.52373(14) 0.0195 1.0000 Uani . .
C18 C 0.80920(15) 0.63903(15) 0.57834(14) 0.0179 1.0000 Uani . .
C19 C 0.73802(15) 0.67531(14) 0.60454(13) 0.0170 1.0000 Uani . .
C20 C 0.66434(16) 0.64985(15) 0.57236(14) 0.0197 1.0000 Uani . .
C21 C 0.66286(16) 0.59274(15) 0.51710(14) 0.0204 1.0000 Uani . .
C22 C 0.73257(17) 0.55616(15) 0.49172(14) 0.0219 1.0000 Uani . .
Cl23 Cl 0.56980(4) 0.56459(4) 0.47926(4) 0.0291 1.0000 Uani . .
B24 B 0.7384(2) 0.7500 0.6627(2) 0.0157 1.0000 Uani S T
C25 C 0.6581(2) 0.7500 0.71905(19) 0.0177 1.0000 Uani S T
C26 C 0.62529(15) 0.68066(15) 0.74779(15) 0.0205 1.0000 Uani . .
C27 C 0.56338(16) 0.68169(16) 0.80156(14) 0.0218 1.0000 Uani . .
Cl28 Cl 0.52543(5) 0.59439(4) 0.83711(5) 0.0353 1.0000 Uani . .
C29 C 0.5307(2) 0.750000(7) 0.8294(2) 0.0215 1.0000 Uani S T
C30 C 0.8133(2) 0.7500 0.7238(2) 0.0184 1.0000 Uani S T
C31 C 0.84197(16) 0.81913(16) 0.75570(16) 0.0238 1.0000 Uani . .
C32 C 0.89606(19) 0.8181(2) 0.81689(17) 0.0331 1.0000 Uani . .
Cl33 Cl 0.92641(7) 0.90573(7) 0.85726(6) 0.0570 1.0000 Uani . .
C34 C 0.9237(3) 0.750000(7) 0.8480(2) 0.0369 1.0000 Uani S T
H42 H 0.7087 0.4237 0.8196 0.0690 1.0000 Uiso R .
H41 H 0.6517 0.4845 0.7768 0.0687 1.0000 Uiso R .
H43 H 0.6150 0.4052 0.8073 0.0691 1.0000 Uiso R .
H51 H 0.6132 0.4007 0.5832 0.0767 1.0000 Uiso R .
H53 H 0.5938 0.4685 0.6390 0.0770 1.0000 Uiso R .
H52 H 0.5538 0.3866 0.6518 0.0766 1.0000 Uiso R .
H62 H 0.7802 0.4287 0.6076 0.0594 1.0000 Uiso R .
H61 H 0.8159 0.4361 0.6897 0.0590 1.0000 Uiso R .
H63 H 0.7525 0.4974 0.6603 0.0586 1.0000 Uiso R .
H82 H 0.8317 0.3780 0.8199 0.0556 1.0000 Uiso R .
H83 H 0.8968 0.3212 0.8556 0.0562 1.0000 Uiso R .
H81 H 0.8920 0.3322 0.7670 0.0554 1.0000 Uiso R .
H132 H 0.7619 0.1774 0.4041 0.0684 1.0000 Uiso R .
H131 H 0.8049 0.1318 0.4715 0.0691 1.0000 Uiso R .
H133 H 0.7196 0.1744 0.4841 0.0686 1.0000 Uiso R .
H151 H 1.0225 0.3231 0.5772 0.0568 1.0000 Uiso R .
H152 H 0.9386 0.3674 0.5794 0.0570 1.0000 Uiso R .
H153 H 0.9663 0.3249 0.5038 0.0570 1.0000 Uiso R .
H181 H 0.8601 0.6539 0.5981 0.0219 1.0000 Uiso R .
H201 H 0.6154 0.6721 0.5880 0.0242 1.0000 Uiso R .
H221 H 0.7297 0.5174 0.4551 0.0265 1.0000 Uiso R .
H261 H 0.6462 0.6325 0.7317 0.0248 1.0000 Uiso R .
H291 H 0.4886 0.7500 0.8649 0.0262 1.0000 Uiso RS .
H311 H 0.8250 0.8664 0.7369 0.0294 1.0000 Uiso R .
H341 H 0.9603 0.7500 0.8879 0.0452 1.0000 Uiso RS .
H11 H 0.636(3) 0.2500 0.629(3) 0.0270 1.0000 Uiso S .
H141 H 0.9340 0.2500 0.6343 0.0312 1.0000 Uiso DRS .
H121 H 0.8571 0.2500 0.4494 0.0372 1.0000 Uiso DRS .
H92 H 0.7015 0.2005 0.8985 0.0555 1.0000 Uiso R .
H91 H 0.7830 0.2500 0.9398 0.0555 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P3 5_555 Ir1 Cl2 . 85.341(19) yes
P3 5_555 Ir1 P3 . 167.07(4) yes
Cl2 . Ir1 P3 . 85.341(19) yes
P3 5_555 Ir1 P7 . 94.87(2) yes
Cl2 . Ir1 P7 . 95.15(4) yes
P3 . Ir1 P7 . 94.87(2) yes
P3 5_555 Ir1 B10 . 93.51(2) yes
Cl2 . Ir1 B10 . 166.76(13) yes
P3 . Ir1 B10 . 93.51(2) yes
P7 . Ir1 B10 . 98.09(13) yes
P3 5_555 Ir1 H11 . 84.82(12) no
Cl2 . Ir1 H11 . 80.4(17) no
P3 . Ir1 H11 . 84.82(12) no
P7 . Ir1 H11 . 175.6(17) no
B10 . Ir1 H11 . 86.3(17) no
Ir1 . P3 C4 . 115.53(12) yes
Ir1 . P3 C5 . 111.90(15) yes
C4 . P3 C5 . 102.9(2) yes
Ir1 . P3 C6 . 118.77(12) yes
C4 . P3 C6 . 102.92(18) yes
C5 . P3 C6 . 102.89(18) yes
P3 . C4 H42 . 108.6 no
P3 . C4 H41 . 108.1 no
H42 . C4 H41 . 110.5 no
P3 . C4 H43 . 108.8 no
H42 . C4 H43 . 110.6 no
H41 . C4 H43 . 110.2 no
P3 . C5 H51 . 109.5 no
P3 . C5 H53 . 109.9 no
H51 . C5 H53 . 108.4 no
P3 . C5 H52 . 108.9 no
H51 . C5 H52 . 109.7 no
H53 . C5 H52 . 110.4 no
P3 . C6 H62 . 109.4 no
P3 . C6 H61 . 110.5 no
H62 . C6 H61 . 109.3 no
P3 . C6 H63 . 109.1 no
H62 . C6 H63 . 108.9 no
H61 . C6 H63 . 109.6 no
C8 5_555 P7 Ir1 . 116.84(11) yes
C8 5_555 P7 C8 . 98.4(3) yes
Ir1 . P7 C8 . 116.84(11) yes
C8 5_555 P7 C9 . 103.54(16) yes
Ir1 . P7 C9 . 115.28(18) yes
C8 . P7 C9 . 103.54(16) yes
P7 . C8 H82 . 109.4 no
P7 . C8 H83 . 109.5 no
H82 . C8 H83 . 110.2 no
P7 . C8 H81 . 108.4 no
H82 . C8 H81 . 109.9 no
H83 . C8 H81 . 109.4 no
H92 5_555 C9 P7 . 106.1 no
H92 5_555 C9 H92 . 109.0 no
P7 . C9 H92 . 106.1 no
H92 5_555 C9 H91 . 113.7 no
P7 . C9 H91 . 107.7 no
H92 . C9 H91 . 113.7 no
Ir1 . B10 N11 . 177.2(3) yes
B10 . N11 C12 . 125.2(3) yes
B10 . N11 C14 . 116.6(3) yes
C12 . N11 C14 . 118.2(3) yes
C13 5_555 C12 N11 . 111.2(2) yes
C13 5_555 C12 C13 . 112.8(4) yes
N11 . C12 C13 . 111.2(2) yes
C13 5_555 C12 H121 . 102.6 no
N11 . C12 H121 . 116.0 no
C13 . C12 H121 . 102.6 no
C12 . C13 H132 . 109.1 no
C12 . C13 H131 . 108.8 no
H132 . C13 H131 . 109.5 no
C12 . C13 H133 . 110.3 no
H132 . C13 H133 . 108.7 no
H131 . C13 H133 . 110.4 no
C15 5_555 C14 N11 . 111.6(2) yes
C15 5_555 C14 C15 . 112.0(4) yes
N11 . C14 C15 . 111.6(2) yes
C15 5_555 C14 H141 . 102.7 no
N11 . C14 H141 . 115.8 no
C15 . C14 H141 . 102.7 no
C14 . C15 H151 . 109.6 no
C14 . C15 H152 . 108.2 no
H151 . C15 H152 . 109.5 no
C14 . C15 H153 . 109.4 no
H151 . C15 H153 . 110.3 no
H152 . C15 H153 . 109.8 no
Cl16 . C17 C18 . 119.8(2) yes
Cl16 . C17 C22 . 117.7(2) yes
C18 . C17 C22 . 122.5(2) yes
C17 . C18 C19 . 120.6(2) yes
C17 . C18 H181 . 119.4 no
C19 . C18 H181 . 120.0 no
C18 . C19 C20 . 116.7(2) yes
C18 . C19 B24 . 123.3(2) yes
C20 . C19 B24 . 119.7(2) yes
C19 . C20 C21 . 121.2(2) yes
C19 . C20 H201 . 119.9 no
C21 . C20 H201 . 118.9 no
C20 . C21 C22 . 122.4(2) yes
C20 . C21 Cl23 . 118.8(2) yes
C22 . C21 Cl23 . 118.8(2) yes
C17 . C22 C21 . 116.6(2) yes
C17 . C22 H221 . 122.8 no
C21 . C22 H221 . 120.5 no
C19 5_565 B24 C19 . 103.3(3) yes
C19 5_565 B24 C25 . 111.64(19) yes
C19 . B24 C25 . 111.64(19) yes
C19 5_565 B24 C30 . 114.21(19) yes
C19 . B24 C30 . 114.21(19) yes
C25 . B24 C30 . 102.2(3) yes
B24 . C25 C26 5_565 121.52(16) yes
B24 . C25 C26 . 121.52(16) yes
C26 5_565 C25 C26 . 116.5(3) yes
C25 . C26 C27 . 121.0(3) yes
C25 . C26 H261 . 120.1 no
C27 . C26 H261 . 118.9 no
C26 . C27 Cl28 . 119.6(2) yes
C26 . C27 C29 . 122.4(3) yes
Cl28 . C27 C29 . 117.9(2) yes
C27 . C29 C27 5_565 116.6(3) yes
C27 . C29 H291 . 121.7 no
C27 5_565 C29 H291 . 121.7 no
B24 . C30 C31 5_565 121.13(17) yes
B24 . C30 C31 . 121.13(17) yes
C31 5_565 C30 C31 . 116.9(3) yes
C30 . C31 C32 . 120.8(3) yes
C30 . C31 H311 . 120.5 no
C32 . C31 H311 . 118.6 no
C31 . C32 Cl33 . 119.0(3) yes
C31 . C32 C34 . 121.9(3) yes
Cl33 . C32 C34 . 119.0(2) yes
C32 . C34 C32 5_565 117.6(4) yes
C32 . C34 H341 . 121.2 no
C32 5_565 C34 H341 . 121.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 P3 5_555 2.3323(8) yes
Ir1 Cl2 . 2.4786(11) yes
Ir1 P3 . 2.3323(8) yes
Ir1 P7 . 2.3742(9) yes
Ir1 B10 . 1.897(5) yes
Ir1 H11 . 1.61(5) no
P3 C4 . 1.820(3) yes
P3 C5 . 1.808(4) yes
P3 C6 . 1.807(3) yes
C4 H42 . 0.970 no
C4 H41 . 0.971 no
C4 H43 . 0.964 no
C5 H51 . 0.961 no
C5 H53 . 0.959 no
C5 H52 . 0.958 no
C6 H62 . 0.959 no
C6 H61 . 0.954 no
C6 H63 . 0.971 no
P7 C8 5_555 1.822(3) yes
P7 C8 . 1.822(3) yes
P7 C9 . 1.822(5) yes
C8 H82 . 0.965 no
C8 H83 . 0.964 no
C8 H81 . 0.954 no
C9 H92 5_555 1.047 no
C9 H92 . 1.047 no
C9 H91 . 1.040 no
B10 N11 . 1.346(6) yes
N11 C12 . 1.495(5) yes
N11 C14 . 1.494(5) yes
C12 C13 5_555 1.512(4) yes
C12 C13 . 1.512(4) yes
C12 H121 . 0.866 no
C13 H132 . 0.960 no
C13 H131 . 0.982 no
C13 H133 . 0.968 no
C14 C15 5_555 1.518(4) yes
C14 C15 . 1.518(4) yes
C14 H141 . 0.866 no
C15 H151 . 0.967 no
C15 H152 . 0.967 no
C15 H153 . 0.966 no
Cl16 C17 . 1.745(3) yes
C17 C18 . 1.391(4) yes
C17 C22 . 1.390(4) yes
C18 C19 . 1.406(3) yes
C18 H181 . 0.943 no
C19 C20 . 1.408(3) yes
C19 B24 . 1.642(3) yes
C20 C21 . 1.381(4) yes
C20 H201 . 0.933 no
C21 C22 . 1.383(4) yes
C21 Cl23 . 1.739(3) yes
C22 H221 . 0.928 no
B24 C25 . 1.651(5) yes
B24 C30 . 1.635(5) yes
C25 C26 5_565 1.405(3) yes
C25 C26 . 1.405(3) yes
C26 C27 . 1.389(4) yes
C26 H261 . 0.943 no
C27 Cl28 . 1.744(3) yes
C27 C29 . 1.384(3) yes
C29 H291 . 0.931 no
C30 C31 5_565 1.398(3) yes
C30 C31 . 1.398(3) yes
C31 C32 . 1.395(4) yes
C31 H311 . 0.922 no
C32 Cl33 . 1.741(3) yes
C32 C34 . 1.372(4) yes
C34 H341 . 0.922 no
