#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063425.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_4063425
loop_
_publ_author_name
'Crossley, Ian R.'
'Hill, Anthony F.'
'Willis, Anthony C.'
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' Anthony C. Willis '
_publ_contact_author_phone       ' 61 2 6125 4109 '
_publ_section_title
;
 Metallaboratranes: Bis- and Tris(methimazolyl)borane Complexes of Group 9
 Metal Carbonyls and Thiocarbonyls
;
_journal_coeditor_notes
;                                                                               
                                  ?                                             
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              326
_journal_paper_doi               10.1021/om900655k
_journal_techeditor_notes
;                                                                               
                                  ?                                             
;
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C27 H27 B Ir N4 O P S2, C H Cl3 '
_chemical_formula_sum            'C28 H28 B Cl3 Ir N4 O P S2'
_chemical_formula_weight         841.05
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-15-09
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2004-09-16 - Report on C28 H28 B Cl3 Ir N4 O P S2
             by Anthony C. Willis
             for   Anthony F. Hill and Ian Crossley

2004-09-16 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                92.7592(16)
_cell_angle_beta                 99.6612(11)
_cell_angle_gamma                110.9262(14)
_cell_formula_units_Z            2
_cell_length_a                   9.3509(2)
_cell_length_b                   9.7847(2)
_cell_length_c                   19.1038(5)
_cell_measurement_reflns_used    106915
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1598.35(7)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
PATTY in DIRDIF (Beurskens et al, 1996) implemented in maXus (2000)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30196
_diffrn_reflns_theta_full        27.059
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_min         2.733
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.638
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.92
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0009
_refine_ls_structure_factor_coef F
_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: 
 1.55 -0.678 1.14 -0.205 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0365
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0347
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                6032
_reflns_number_total             7345
_reflns_threshold_expression     I>3.0u(I)
_cod_data_source_file            om900655k_si_003.cif
_cod_data_source_block           irc06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C28 H28 B Cl3 Ir N4 O P S2 '
_cod_database_code               4063425
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ir1 Ir 0.790196(17) 0.805640(16) 0.254344(9) 0.0274 1.0000 Uani D . . . . .
Cl1 Cl 0.3144(2) 0.6606(2) 0.45023(12) 0.0841 1.0000 Uani . . . . . .
Cl2 Cl 0.4759(2) 0.4762(2) 0.41227(8) 0.0698 1.0000 Uani . . . . . .
Cl3 Cl 0.19554(18) 0.4637(2) 0.31893(9) 0.0755 1.0000 Uani . . . . . .
S1 S 0.69247(13) 0.90370(12) 0.35082(6) 0.0351 1.0000 Uani . . . . . .
S2 S 0.56709(12) 0.57615(11) 0.23405(6) 0.0334 1.0000 Uani D . . . . .
P1 P 0.66453(11) 0.88414(10) 0.15196(5) 0.0259 1.0000 Uani D . . . . .
O1 O 1.1042(4) 1.0438(4) 0.2959(2) 0.0584 1.0000 Uani . . . . . .
N12 N 0.8748(4) 0.7625(4) 0.4118(2) 0.0361 1.0000 Uani . . . . . .
N15 N 0.7922(5) 0.8697(5) 0.4907(2) 0.0417 1.0000 Uani . . . . . .
N22 N 0.7973(4) 0.5331(4) 0.3249(2) 0.0347 1.0000 Uani . . . . . .
N25 N 0.5939(5) 0.3297(4) 0.2889(2) 0.0438 1.0000 Uani . . . . . .
C1 C 0.9813(5) 0.9550(5) 0.2778(2) 0.0385 1.0000 Uani D . . . . .
C11 C 0.7883(5) 0.8435(5) 0.4199(3) 0.0366 1.0000 Uani . . . . . .
C13 C 0.9346(6) 0.7371(6) 0.4795(3) 0.0463 1.0000 Uani . . . . . .
C14 C 0.8844(6) 0.8034(6) 0.5280(3) 0.0494 1.0000 Uani . . . . . .
C16 C 0.7131(7) 0.9551(7) 0.5214(3) 0.0543 1.0000 Uani . . . . . .
C21 C 0.6546(5) 0.4764(5) 0.2831(2) 0.0347 1.0000 Uani . . . . . .
C23 C 0.8291(6) 0.4198(5) 0.3569(3) 0.0457 1.0000 Uani . . . . . .
C24 C 0.7035(7) 0.2955(5) 0.3357(3) 0.0508 1.0000 Uani . . . . . .
C26 C 0.4359(7) 0.2318(5) 0.2558(4) 0.0574 1.0000 Uani . . . . . .
C111 C 0.7176(5) 1.0830(4) 0.1477(2) 0.0288 1.0000 Uani . . . . . .
C112 C 0.8755(5) 1.1753(5) 0.1679(3) 0.0400 1.0000 Uani . . . . . .
C113 C 0.9196(6) 1.3268(5) 0.1644(3) 0.0455 1.0000 Uani . . . . . .
C114 C 0.8082(6) 1.3860(5) 0.1439(3) 0.0442 1.0000 Uani . . . . . .
C115 C 0.6532(6) 1.2951(5) 0.1223(3) 0.0421 1.0000 Uani . . . . . .
C116 C 0.6090(5) 1.1437(5) 0.1245(2) 0.0352 1.0000 Uani . . . . . .
C121 C 0.4508(4) 0.8183(4) 0.1352(2) 0.0291 1.0000 Uani . . . . . .
C122 C 0.3769(5) 0.8124(5) 0.1935(3) 0.0377 1.0000 Uani . . . . . .
C123 C 0.2163(6) 0.7752(6) 0.1823(3) 0.0480 1.0000 Uani . . . . . .
C124 C 0.1277(5) 0.7406(5) 0.1135(3) 0.0453 1.0000 Uani . . . . . .
C125 C 0.1981(5) 0.7403(5) 0.0554(3) 0.0433 1.0000 Uani . . . . . .
C126 C 0.3601(5) 0.7803(5) 0.0663(3) 0.0359 1.0000 Uani . . . . . .
C131 C 0.7054(4) 0.8208(4) 0.0682(2) 0.0294 1.0000 Uani . . . . . .
C132 C 0.6754(5) 0.6711(5) 0.0542(2) 0.0353 1.0000 Uani . . . . . .
C133 C 0.7068(6) 0.6172(6) -0.0081(3) 0.0449 1.0000 Uani . . . . . .
C134 C 0.7696(6) 0.7120(6) -0.0558(3) 0.0496 1.0000 Uani . . . . . .
C135 C 0.8000(6) 0.8620(6) -0.0422(3) 0.0492 1.0000 Uani . . . . . .
C136 C 0.7664(5) 0.9155(5) 0.0192(2) 0.0388 1.0000 Uani . . . . . .
C501 C 0.3651(6) 0.5772(7) 0.3783(3) 0.0550 1.0000 Uani . . . . . .
B1 B 0.8965(5) 0.7042(5) 0.3386(3) 0.0321 1.0000 Uani D . . . . .
H1 H 0.865(3) 0.731(3) 0.1993(15) 0.0320 1.0000 Uiso D . . . . .
H11 H 1.0095(5) 0.7267(5) 0.3384(3) 0.0396 1.0000 Uiso R . . . . .
H131 H 1.0033(6) 0.6793(6) 0.4903(3) 0.0553 1.0000 Uiso R . . . . .
H141 H 0.9091(6) 0.8046(6) 0.5811(3) 0.0567 1.0000 Uiso R . . . . .
H161 H 0.7343(7) 0.9580(7) 0.5747(3) 0.0650 1.0000 Uiso R . . . . .
H162 H 0.7526(7) 1.0578(7) 0.5082(3) 0.0650 1.0000 Uiso R . . . . .
H163 H 0.5980(7) 0.9080(7) 0.5025(3) 0.0650 1.0000 Uiso R . . . . .
H231 H 0.9281(6) 0.4293(5) 0.3899(3) 0.0596 1.0000 Uiso R . . . . .
H241 H 0.6910(7) 0.1962(5) 0.3508(3) 0.0680 1.0000 Uiso R . . . . .
H261 H 0.4190(7) 0.1296(5) 0.2679(4) 0.0667 1.0000 Uiso R . . . . .
H262 H 0.3591(7) 0.2665(5) 0.2741(4) 0.0667 1.0000 Uiso R . . . . .
H263 H 0.4211(7) 0.2319(5) 0.2028(4) 0.0667 1.0000 Uiso R . . . . .
H1121 H 0.9562(5) 1.1330(5) 0.1848(3) 0.0456 1.0000 Uiso R . . . . .
H1131 H 1.0325(6) 1.3923(5) 0.1768(3) 0.0495 1.0000 Uiso R . . . . .
H1141 H 0.8395(6) 1.4951(5) 0.1447(3) 0.0533 1.0000 Uiso R . . . . .
H1151 H 0.5729(6) 1.3377(5) 0.1051(3) 0.0533 1.0000 Uiso R . . . . .
H1161 H 0.4965(5) 1.0783(5) 0.1088(2) 0.0422 1.0000 Uiso R . . . . .
H1221 H 0.4399(5) 0.8350(5) 0.2433(3) 0.0471 1.0000 Uiso R . . . . .
H1231 H 0.1644(6) 0.7734(6) 0.2241(3) 0.0597 1.0000 Uiso R . . . . .
H1241 H 0.0123(5) 0.7156(5) 0.1059(3) 0.0527 1.0000 Uiso R . . . . .
H1251 H 0.1336(5) 0.7117(5) 0.0058(3) 0.0492 1.0000 Uiso R . . . . .
H1261 H 0.4114(5) 0.7817(5) 0.0243(3) 0.0419 1.0000 Uiso R . . . . .
H1321 H 0.6313(5) 0.6021(5) 0.0889(2) 0.0413 1.0000 Uiso R . . . . .
H1331 H 0.6838(6) 0.5095(6) -0.0182(3) 0.0531 1.0000 Uiso R . . . . .
H1341 H 0.7931(6) 0.6731(6) -0.1001(3) 0.0584 1.0000 Uiso R . . . . .
H1351 H 0.8459(6) 0.9310(6) -0.0765(3) 0.0572 1.0000 Uiso R . . . . .
H1361 H 0.7861(5) 1.0228(5) 0.0283(2) 0.0457 1.0000 Uiso R . . . . .
H5011 H 0.4285(6) 0.6548(7) 0.3518(3) 0.0669 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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'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_IV_Table_2.2B
'S   ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.080
0 0 -1 0.020
-1 0 1 0.166
1 0 -1 0.057
-1 3 -4 0.115
3 -5 -1 0.112
-3 4 1 0.188
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Ir1 . S2 . 91.69(4) yes
S1 . Ir1 . P1 . 100.14(3) yes
S2 . Ir1 . P1 . 88.46(4) yes
S1 . Ir1 . C1 . 92.19(15) yes
S2 . Ir1 . C1 . 167.76(14) yes
P1 . Ir1 . C1 . 102.27(14) yes
S1 . Ir1 . B1 . 85.90(13) yes
S2 . Ir1 . B1 . 86.01(12) yes
P1 . Ir1 . B1 . 171.94(13) yes
C1 . Ir1 . B1 . 82.69(18) yes
S1 . Ir1 . H1 . 172.3(11) no
S2 . Ir1 . H1 . 87.7(11) no
P1 . Ir1 . H1 . 87.6(11) no
C1 . Ir1 . H1 . 86.9(11) no
B1 . Ir1 . H1 . 86.4(11) no
Ir1 . S1 . C11 . 96.27(16) yes
Ir1 . S2 . C21 . 97.18(15) yes
Ir1 . P1 . C111 . 118.04(13) yes
Ir1 . P1 . C121 . 116.75(13) yes
C111 . P1 . C121 . 101.81(18) yes
Ir1 . P1 . C131 . 111.90(13) yes
C111 . P1 . C131 . 102.96(18) yes
C121 . P1 . C131 . 103.46(18) yes
C11 . N12 . C13 . 107.6(4) yes
C11 . N12 . B1 . 124.9(4) yes
C13 . N12 . B1 . 127.4(4) yes
C11 . N15 . C14 . 108.3(4) yes
C11 . N15 . C16 . 125.2(4) yes
C14 . N15 . C16 . 126.5(4) yes
C21 . N22 . C23 . 108.4(4) yes
C21 . N22 . B1 . 122.6(3) yes
C23 . N22 . B1 . 128.7(4) yes
C21 . N25 . C24 . 108.1(4) yes
C21 . N25 . C26 . 124.5(5) yes
C24 . N25 . C26 . 127.3(4) yes
Ir1 . C1 . O1 . 175.6(4) yes
S1 . C11 . N15 . 127.0(4) yes
S1 . C11 . N12 . 124.4(4) yes
N15 . C11 . N12 . 108.6(4) yes
N12 . C13 . C14 . 108.4(5) yes
N12 . C13 . H131 . 125.818 no
C14 . C13 . H131 . 125.820 no
N15 . C14 . C13 . 107.1(4) yes
N15 . C14 . H141 . 126.442 no
C13 . C14 . H141 . 126.438 no
N15 . C16 . H161 . 109.471 no
N15 . C16 . H162 . 109.465 no
H161 . C16 . H162 . 109.476 no
N15 . C16 . H163 . 109.464 no
H161 . C16 . H163 . 109.476 no
H162 . C16 . H163 . 109.476 no
S2 . C21 . N25 . 127.4(4) yes
S2 . C21 . N22 . 124.5(3) yes
N25 . C21 . N22 . 108.0(4) yes
N22 . C23 . C24 . 107.8(5) yes
N22 . C23 . H231 . 126.078 no
C24 . C23 . H231 . 126.075 no
N25 . C24 . C23 . 107.6(4) yes
N25 . C24 . H241 . 126.192 no
C23 . C24 . H241 . 126.193 no
N25 . C26 . H261 . 109.462 no
N25 . C26 . H262 . 109.469 no
H261 . C26 . H262 . 109.476 no
N25 . C26 . H263 . 109.468 no
H261 . C26 . H263 . 109.476 no
H262 . C26 . H263 . 109.476 no
P1 . C111 . C112 . 118.5(3) yes
P1 . C111 . C116 . 122.5(3) yes
C112 . C111 . C116 . 119.0(4) yes
C111 . C112 . C113 . 119.8(4) yes
C111 . C112 . H1121 . 120.115 no
C113 . C112 . H1121 . 120.113 no
C112 . C113 . C114 . 120.2(4) yes
C112 . C113 . H1131 . 119.908 no
C114 . C113 . H1131 . 119.909 no
C113 . C114 . C115 . 120.1(4) yes
C113 . C114 . H1141 . 119.929 no
C115 . C114 . H1141 . 119.932 no
C114 . C115 . C116 . 119.8(4) yes
C114 . C115 . H1151 . 120.100 no
C116 . C115 . H1151 . 120.098 no
C115 . C116 . C111 . 121.0(4) yes
C115 . C116 . H1161 . 119.524 no
C111 . C116 . H1161 . 119.523 no
P1 . C121 . C122 . 118.7(3) yes
P1 . C121 . C126 . 122.2(3) yes
C122 . C121 . C126 . 119.0(4) yes
C121 . C122 . C123 . 120.1(4) yes
C121 . C122 . H1221 . 119.937 no
C123 . C122 . H1221 . 119.937 no
C122 . C123 . C124 . 120.4(5) yes
C122 . C123 . H1231 . 119.803 no
C124 . C123 . H1231 . 119.801 no
C123 . C124 . C125 . 120.2(4) yes
C123 . C124 . H1241 . 119.889 no
C125 . C124 . H1241 . 119.891 no
C124 . C125 . C126 . 119.6(5) yes
C124 . C125 . H1251 . 120.223 no
C126 . C125 . H1251 . 120.225 no
C125 . C126 . C121 . 120.7(4) yes
C125 . C126 . H1261 . 119.670 no
C121 . C126 . H1261 . 119.671 no
P1 . C131 . C132 . 117.6(3) yes
P1 . C131 . C136 . 123.1(3) yes
C132 . C131 . C136 . 119.3(4) yes
C131 . C132 . C133 . 120.1(4) yes
C131 . C132 . H1321 . 119.964 no
C133 . C132 . H1321 . 119.968 no
C132 . C133 . C134 . 120.3(5) yes
C132 . C133 . H1331 . 119.832 no
C134 . C133 . H1331 . 119.834 no
C133 . C134 . C135 . 119.9(4) yes
C133 . C134 . H1341 . 120.050 no
C135 . C134 . H1341 . 120.050 no
C134 . C135 . C136 . 119.9(5) yes
C134 . C135 . H1351 . 120.068 no
C136 . C135 . H1351 . 120.068 no
C131 . C136 . C135 . 120.6(4) yes
C131 . C136 . H1361 . 119.721 no
C135 . C136 . H1361 . 119.720 no
Cl1 . C501 . Cl3 . 109.6(3) yes
Cl1 . C501 . Cl2 . 109.2(3) yes
Cl3 . C501 . Cl2 . 110.8(4) yes
Cl1 . C501 . H5011 . 109.977 no
Cl3 . C501 . H5011 . 108.387 no
Cl2 . C501 . H5011 . 108.788 no
N22 . B1 . Ir1 . 106.5(3) yes
N22 . B1 . N12 . 107.4(3) yes
Ir1 . B1 . N12 . 107.8(3) yes
N22 . B1 . H11 . 112.125 no
Ir1 . B1 . H11 . 111.767 no
N12 . B1 . H11 . 110.968 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . S1 . 2.4847(11) yes
Ir1 . S2 . 2.4173(10) yes
Ir1 . P1 . 2.4113(10) yes
Ir1 . C1 . 1.826(5) yes
Ir1 . B1 . 2.210(5) yes
Ir1 . H1 . 1.63(3) no
Cl1 . C501 . 1.781(6) yes
Cl2 . C501 . 1.743(6) yes
Cl3 . C501 . 1.746(6) yes
S1 . C11 . 1.717(5) yes
S2 . C21 . 1.703(5) yes
P1 . C111 . 1.838(4) yes
P1 . C121 . 1.832(4) yes
P1 . C131 . 1.836(4) yes
O1 . C1 . 1.149(6) yes
N12 . C11 . 1.340(6) yes
N12 . C13 . 1.392(6) yes
N12 . B1 . 1.557(6) yes
N15 . C11 . 1.357(6) yes
N15 . C14 . 1.382(7) yes
N15 . C16 . 1.459(7) yes
N22 . C21 . 1.341(6) yes
N22 . C23 . 1.390(6) yes
N22 . B1 . 1.581(6) yes
N25 . C21 . 1.360(5) yes
N25 . C24 . 1.388(7) yes
N25 . C26 . 1.455(7) yes
C13 . C14 . 1.344(8) yes
C13 . H131 . 1.000 no
C14 . H141 . 1.000 no
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C23 . C24 . 1.339(8) yes
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C111 . C112 . 1.403(6) yes
C111 . C116 . 1.374(6) yes
C112 . C113 . 1.398(6) yes
C112 . H1121 . 1.000 no
C113 . C114 . 1.374(7) yes
C113 . H1131 . 1.000 no
C114 . C115 . 1.380(7) yes
C114 . H1141 . 1.000 no
C115 . C116 . 1.393(6) yes
C115 . H1151 . 1.000 no
C116 . H1161 . 1.000 no
C121 . C122 . 1.398(6) yes
C121 . C126 . 1.394(6) yes
C122 . C123 . 1.388(6) yes
C122 . H1221 . 1.000 no
C123 . C124 . 1.385(8) yes
C123 . H1231 . 1.000 no
C124 . C125 . 1.384(7) yes
C124 . H1241 . 1.000 no
C125 . C126 . 1.397(6) yes
C125 . H1251 . 1.000 no
C126 . H1261 . 1.000 no
C131 . C132 . 1.393(6) yes
C131 . C136 . 1.394(6) yes
C132 . C133 . 1.396(7) yes
C132 . H1321 . 1.000 no
C133 . C134 . 1.381(8) yes
C133 . H1331 . 1.000 no
C134 . C135 . 1.394(8) yes
C134 . H1341 . 1.000 no
C135 . C136 . 1.388(7) yes
C135 . H1351 . 1.000 no
C136 . H1361 . 1.000 no
C501 . H5011 . 1.000 no
B1 . H11 . 1.000 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl2 C21 3.204(5) . . no
Cl2 N25 3.241(5) . . no
Cl2 Cl2 3.294(3) . 2_666 no
Cl2 N22 3.565(4) . . no
Cl3 C113 3.429(5) . 1_445 no
Cl3 C23 3.502(6) . 1_455 no
S2 C501 3.594(6) . . no
O1 C26 3.232(7) . 1_665 no
O1 C14 3.584(7) . 2_776 no
N25 C115 3.343(7) . 1_545 no
C13 C16 3.586(7) . 2_776 no
C21 C114 3.447(8) . 1_545 no
C21 C115 3.468(7) . 1_545 no
C26 C116 3.436(9) . 1_545 no
C26 C115 3.47(1) . 1_545 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ir1 S1 C11 N12 . . . . -3.5(3) no
Ir1 S1 C11 N15 . . . . 175.6(4) no
Ir1 S2 C21 N22 . . . . 8.0(4) no
Ir1 S2 C21 N25 . . . . -173.9(4) no
Ir1 P1 C111 C112 . . . . 42.1(4) no
Ir1 P1 C111 C116 . . . . -139.0(3) no
Ir1 P1 C121 C122 . . . . 39.8(4) no
Ir1 P1 C121 C126 . . . . -143.1(3) no
Ir1 P1 C131 C132 . . . . 52.9(3) no
Ir1 P1 C131 C136 . . . . -126.2(3) no
Ir1 B1 N12 C11 . . . . 8.2(4) no
Ir1 B1 N12 C13 . . . . -174.3(3) no
Ir1 B1 N22 C21 . . . . -16.8(5) no
Ir1 B1 N22 C23 . . . . 170.4(4) no
S1 Ir1 S2 C21 . . . . -98.3(2) no
S1 Ir1 P1 C111 . . . . 63.5(2) no
S1 Ir1 P1 C121 . . . . -58.4(2) no
S1 Ir1 P1 C131 . . . . -177.3(1) no
S1 Ir1 B1 N12 . . . . -7.3(2) no
S1 Ir1 B1 N22 . . . . 107.7(3) no
S1 C11 N12 C13 . . . . 179.3(3) no
S1 C11 N12 B1 . . . . -2.8(5) no
S1 C11 N15 C14 . . . . -179.0(3) no
S1 C11 N15 C16 . . . . 0.3(6) no
S2 Ir1 S1 C11 . . . . 91.6(1) no
S2 Ir1 P1 C111 . . . . 154.9(2) no
S2 Ir1 P1 C121 . . . . 33.0(2) no
S2 Ir1 P1 C131 . . . . -85.9(1) no
S2 Ir1 B1 N12 . . . . -99.3(2) no
S2 Ir1 B1 N22 . . . . 15.7(3) no
S2 C21 N22 C23 . . . . 179.5(4) no
S2 C21 N22 B1 . . . . 5.3(7) no
S2 C21 N25 C24 . . . . -178.5(4) no
S2 C21 N25 C26 . . . . -3.3(8) no
P1 Ir1 S1 C11 . . . . -179.7(1) no
P1 Ir1 S2 C21 . . . . 161.6(2) no
P1 C111 C112 C113 . . . . 179.2(4) no
P1 C111 C116 C115 . . . . 179.7(4) no
P1 C121 C122 C123 . . . . 174.5(4) no
P1 C121 C126 C125 . . . . -175.5(4) no
P1 C131 C132 C133 . . . . -178.9(4) no
P1 C131 C136 C135 . . . . 177.8(4) no
N12 C11 N15 C14 . . . . 0.2(5) no
N12 C11 N15 C16 . . . . 179.6(4) no
N12 C13 C14 N15 . . . . 0.4(5) no
N12 B1 Ir1 C1 . . . . 85.4(3) no
N12 B1 N22 C21 . . . . 98.6(5) no
N12 B1 N22 C23 . . . . -74.3(6) no
N15 C11 N12 C13 . . . . 0.0(4) no
N15 C11 N12 B1 . . . . 177.9(3) no
N22 C21 N25 C24 . . . . -0.2(6) no
N22 C21 N25 C26 . . . . 175.0(5) no
N22 C23 C24 N25 . . . . 1.5(7) no
N22 B1 Ir1 C1 . . . . -159.5(4) no
N22 B1 N12 C11 . . . . -106.3(4) no
N22 B1 N12 C13 . . . . 71.2(5) no
N25 C21 N22 C23 . . . . 1.1(6) no
N25 C21 N22 B1 . . . . -173.1(4) no
C1 Ir1 S1 C11 . . . . -76.8(2) no
C1 Ir1 P1 C111 . . . . -31.1(2) no
C1 Ir1 P1 C121 . . . . -153.0(2) no
C1 Ir1 P1 C131 . . . . 88.1(2) no
C11 S1 Ir1 B1 . . . . 5.7(2) no
C11 N12 C13 C14 . . . . -0.3(5) no
C11 N15 C14 C13 . . . . -0.4(5) no
C13 C14 N15 C16 . . . . -179.7(4) no
C14 C13 N12 B1 . . . . -178.1(4) no
C21 S2 Ir1 B1 . . . . -12.6(2) no
C21 N22 C23 C24 . . . . -1.6(6) no
C21 N25 C24 C23 . . . . -0.8(7) no
C23 C24 N25 C26 . . . . -175.9(6) no
C24 C23 N22 B1 . . . . 172.1(5) no
C111 P1 C121 C122 . . . . -90.2(4) no
C111 P1 C121 C126 . . . . 86.8(4) no
C111 P1 C131 C132 . . . . -179.3(3) no
C111 P1 C131 C136 . . . . 1.6(4) no
C111 C112 C113 C114 . . . . 2.5(9) no
C111 C116 C115 C114 . . . . -0.2(8) no
C112 C111 P1 C121 . . . . 171.3(4) no
C112 C111 P1 C131 . . . . -81.7(4) no
C112 C111 C116 C115 . . . . -1.4(7) no
C112 C113 C114 C115 . . . . -4.1(9) no
C113 C112 C111 C116 . . . . 0.2(7) no
C113 C114 C115 C116 . . . . 3.0(9) no
C116 C111 P1 C121 . . . . -9.7(4) no
C116 C111 P1 C131 . . . . 97.2(4) no
C121 P1 C131 C132 . . . . -73.6(3) no
C121 P1 C131 C136 . . . . 107.3(3) no
C121 C122 C123 C124 . . . . 1.4(8) no
C121 C126 C125 C124 . . . . 1.0(7) no
C122 C121 P1 C131 . . . . 163.2(4) no
C122 C121 C126 C125 . . . . 1.5(7) no
C122 C123 C124 C125 . . . . 1.1(8) no
C123 C122 C121 C126 . . . . -2.7(7) no
C123 C124 C125 C126 . . . . -2.3(8) no
C126 C121 P1 C131 . . . . -19.8(4) no
C131 C132 C133 C134 . . . . 0.8(7) no
C131 C136 C135 C134 . . . . 1.3(7) no
C132 C131 C136 C135 . . . . -1.3(6) no
C132 C133 C134 C135 . . . . -0.8(8) no
C133 C132 C131 C136 . . . . 0.2(6) no
C133 C134 C135 C136 . . . . -0.3(8) no
