#------------------------------------------------------------------------------
#$Date: 2018-09-10 22:20:35 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/27/7102793.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_7102793
loop_
_publ_author_name
'Xu, Yingjian'
'Mingos, D. Michael P.'
'Brown, John M.'
_publ_section_title
;
 Crabtree's catalyst revisited; ligand effects on stability and durability
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   2
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              199
_journal_page_last               201
_journal_paper_doi               10.1039/b711979h
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         ' C35 H56 Ir N P, F6 P '
_chemical_formula_sum            'C35 H56 F6 Ir N P2'
_chemical_formula_weight         858.99
_chemical_name_common
;Iridium(1+)((1,2,5,6-eta)(1,5-COD)(5,6,7,8-
THQ)(P(Cyclohexyl)3)PF6(1-).
;
_chemical_name_systematic
;
Iridium(1+)[(1,2,5,6-eta)(1,5-COD](5,6,7,8-THQ)(P(Cyclohexyl)3)PF6(1-).
;
_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     heavy
_cell_angle_alpha                97.6584(8)
_cell_angle_beta                 103.4087(9)
_cell_angle_gamma                99.2889(11)
_cell_formula_units_Z            2
_cell_length_a                   10.0545(2)
_cell_length_b                   11.8176(2)
_cell_length_c                   15.5293(3)
_cell_measurement_reflns_used    25277
_cell_measurement_temperature    120
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     1743.13(6)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'CRYSTALS (Watkin et al, 2001)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.062
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25277
_diffrn_reflns_theta_full        27.493
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         5.098
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.980
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' orange-red '
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_thermal_history
;
The material was crystallised at ambient temperature. A suitable crystal
was cooled to 120K at a rate of 120 K hr^-1^ for single-crystal X-ray
diffraction analysis.
;
_refine_diff_density_max         2.87
_refine_diff_density_min         -3.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.006071
_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:
0.986 0.255 0.632
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0538
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0489
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6887
_reflns_number_total             7896
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b711979h.txt
_cod_data_source_block           arc1365
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P -1 '
_cod_original_formula_sum        ' C35 H56 F6 Ir N P2 '
_cod_database_code               7102793
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
Ir1 Ir 0.475094(16) 0.286596(14) 0.297810(10) 0.0211 1.0000 Uani
C1 C 0.5698(6) 0.4693(5) 0.3317(4) 0.0328 1.0000 Uani
C2 C 0.6395(5) 0.4168(4) 0.3990(3) 0.0238 1.0000 Uani
C3 C 0.7833(5) 0.3900(5) 0.4049(4) 0.0346 1.0000 Uani
C4 C 0.7742(5) 0.2633(5) 0.3587(4) 0.0348 1.0000 Uani
C5 C 0.6538(5) 0.2240(5) 0.2747(4) 0.0294 1.0000 Uani
C6 C 0.6129(5) 0.2898(5) 0.2085(3) 0.0290 1.0000 Uani
C7 C 0.6875(6) 0.4130(5) 0.2070(4) 0.0386 1.0000 Uani
C8 C 0.6264(6) 0.5068(5) 0.2550(4) 0.0402 1.0000 Uani
N1 N 0.3447(4) 0.3083(3) 0.3847(3) 0.0213 1.0000 Uani
C9 C 0.2462(5) 0.3727(4) 0.3671(3) 0.0235 1.0000 Uani
C10 C 0.1501(5) 0.3812(4) 0.4177(3) 0.0271 1.0000 Uani
C11 C 0.1539(5) 0.3182(4) 0.4869(3) 0.0299 1.0000 Uani
C12 C 0.2559(5) 0.2515(4) 0.5068(3) 0.0290 1.0000 Uani
C13 C 0.2565(6) 0.1789(6) 0.5799(4) 0.0382 1.0000 Uani
C14 C 0.3409(7) 0.0824(6) 0.5711(4) 0.0431 1.0000 Uani
C15 C 0.4825(7) 0.1360(5) 0.5631(4) 0.0407 1.0000 Uani
C16 C 0.4718(5) 0.1870(4) 0.4764(3) 0.0270 1.0000 Uani
C17 C 0.3534(5) 0.2516(4) 0.4556(3) 0.0236 1.0000 Uani
P1 P 0.29995(11) 0.15137(10) 0.18711(7) 0.0195 1.0000 Uani
C18 C 0.1369(4) 0.1049(4) 0.2222(3) 0.0221 1.0000 Uani
C19 C 0.0008(5) 0.0557(5) 0.1479(3) 0.0284 1.0000 Uani
C20 C -0.1241(5) 0.0478(5) 0.1891(3) 0.0299 1.0000 Uani
C21 C -0.1105(5) -0.0245(5) 0.2639(3) 0.0295 1.0000 Uani
C22 C 0.0280(5) 0.0193(5) 0.3351(3) 0.0298 1.0000 Uani
C23 C 0.1503(5) 0.0236(4) 0.2917(3) 0.0241 1.0000 Uani
C24 C 0.3555(5) 0.0204(4) 0.1371(3) 0.0230 1.0000 Uani
C25 C 0.4071(5) -0.0560(4) 0.2060(3) 0.0277 1.0000 Uani
C26 C 0.4753(5) -0.1479(5) 0.1638(4) 0.0332 1.0000 Uani
C27 C 0.3748(6) -0.2241(5) 0.0792(4) 0.0353 1.0000 Uani
C28 C 0.3173(6) -0.1500(5) 0.0121(4) 0.0336 1.0000 Uani
C29 C 0.2510(5) -0.0565(4) 0.0548(3) 0.0304 1.0000 Uani
C30 C 0.2318(5) 0.2222(4) 0.0902(3) 0.0239 1.0000 Uani
C31 C 0.3313(5) 0.2544(5) 0.0316(3) 0.0294 1.0000 Uani
C32 C 0.2550(6) 0.3002(5) -0.0505(4) 0.0362 1.0000 Uani
C33 C 0.1970(7) 0.4068(5) -0.0211(4) 0.0384 1.0000 Uani
C34 C 0.1014(6) 0.3791(5) 0.0399(4) 0.0376 1.0000 Uani
C35 C 0.1746(6) 0.3297(4) 0.1205(3) 0.0301 1.0000 Uani
P2 P 0.11476(18) 0.66461(13) 0.30257(11) 0.0407 1.0000 Uani
F1 F 0.0652(6) 0.5378(4) 0.2440(3) 0.0659 1.0000 Uani
F2 F 0.1643(7) 0.7893(4) 0.3645(4) 0.0944 1.0000 Uani
F3 F 0.1833(15) 0.7126(7) 0.2337(7) 0.1869 1.0000 Uani
F4 F 0.0311(7) 0.6146(5) 0.3709(4) 0.0806 1.0000 Uani
F5 F 0.2467(5) 0.6259(4) 0.3610(5) 0.0948 1.0000 Uani
F6 F -0.0233(8) 0.7017(5) 0.2547(5) 0.1157 1.0000 Uani
H11 H 0.495(6) 0.510(5) 0.340(4) 0.028(14) 1.0000 Uiso
H21 H 0.607(6) 0.421(5) 0.448(4) 0.025(14) 1.0000 Uiso
H51 H 0.630(7) 0.139(6) 0.260(4) 0.033(16) 1.0000 Uiso
H61 H 0.558(5) 0.236(4) 0.150(3) 0.020(11) 1.0000 Uiso
H31 H 0.8349 0.4003 0.4696 0.0398 1.0000 Uiso
H32 H 0.8348 0.4451 0.3746 0.0398 1.0000 Uiso
H41 H 0.8633 0.2584 0.3416 0.0402 1.0000 Uiso
H42 H 0.7615 0.2100 0.4023 0.0402 1.0000 Uiso
H71 H 0.7887 0.4228 0.2380 0.0467 1.0000 Uiso
H72 H 0.6772 0.4233 0.1431 0.0467 1.0000 Uiso
H81 H 0.7016 0.5779 0.2798 0.0495 1.0000 Uiso
H82 H 0.5486 0.5259 0.2098 0.0495 1.0000 Uiso
H91 H 0.2421 0.4160 0.3158 0.0281 1.0000 Uiso
H101 H 0.0798 0.4317 0.4044 0.0323 1.0000 Uiso
H111 H 0.0833 0.3204 0.5228 0.0360 1.0000 Uiso
H131 H 0.2985 0.2310 0.6396 0.0482 1.0000 Uiso
H132 H 0.1581 0.1420 0.5762 0.0482 1.0000 Uiso
H141 H 0.3511 0.0446 0.6255 0.0540 1.0000 Uiso
H142 H 0.2918 0.0226 0.5162 0.0540 1.0000 Uiso
H151 H 0.5279 0.1997 0.6160 0.0537 1.0000 Uiso
H152 H 0.5405 0.0748 0.5624 0.0537 1.0000 Uiso
H161 H 0.5614 0.2423 0.4826 0.0337 1.0000 Uiso
H162 H 0.4577 0.1216 0.4250 0.0337 1.0000 Uiso
H181 H 0.1268 0.1831 0.2505 0.0276 1.0000 Uiso
H191 H -0.0095 0.1083 0.1024 0.0343 1.0000 Uiso
H192 H 0.0042 -0.0237 0.1180 0.0343 1.0000 Uiso
H201 H -0.1311 0.1283 0.2145 0.0355 1.0000 Uiso
H202 H -0.2108 0.0110 0.1408 0.0355 1.0000 Uiso
H211 H -0.1887 -0.0194 0.2930 0.0363 1.0000 Uiso
H212 H -0.1160 -0.1075 0.2372 0.0363 1.0000 Uiso
H221 H 0.0374 -0.0345 0.3797 0.0371 1.0000 Uiso
H222 H 0.0296 0.0993 0.3664 0.0371 1.0000 Uiso
H231 H 0.2398 0.0533 0.3393 0.0302 1.0000 Uiso
H232 H 0.1499 -0.0566 0.2612 0.0302 1.0000 Uiso
H241 H 0.4357 0.0571 0.1156 0.0274 1.0000 Uiso
H251 H 0.4769 -0.0057 0.2596 0.0350 1.0000 Uiso
H252 H 0.3261 -0.0957 0.2253 0.0350 1.0000 Uiso
H261 H 0.5047 -0.1984 0.2086 0.0422 1.0000 Uiso
H262 H 0.5591 -0.1078 0.1476 0.0422 1.0000 Uiso
H271 H 0.4254 -0.2783 0.0507 0.0431 1.0000 Uiso
H272 H 0.2955 -0.2703 0.0963 0.0431 1.0000 Uiso
H281 H 0.3952 -0.1109 -0.0103 0.0400 1.0000 Uiso
H282 H 0.2450 -0.2016 -0.0395 0.0400 1.0000 Uiso
H291 H 0.1688 -0.0954 0.0735 0.0359 1.0000 Uiso
H292 H 0.2194 -0.0071 0.0097 0.0359 1.0000 Uiso
H301 H 0.1554 0.1593 0.0503 0.0294 1.0000 Uiso
H311 H 0.4122 0.3162 0.0681 0.0381 1.0000 Uiso
H312 H 0.3659 0.1837 0.0105 0.0381 1.0000 Uiso
H321 H 0.3219 0.3224 -0.0869 0.0458 1.0000 Uiso
H322 H 0.1761 0.2373 -0.0880 0.0458 1.0000 Uiso
H331 H 0.2764 0.4718 0.0123 0.0492 1.0000 Uiso
H332 H 0.1428 0.4313 -0.0757 0.0492 1.0000 Uiso
H341 H 0.0727 0.4522 0.0627 0.0492 1.0000 Uiso
H342 H 0.0167 0.3205 0.0043 0.0492 1.0000 Uiso
H351 H 0.2538 0.3912 0.1593 0.0393 1.0000 Uiso
H352 H 0.1063 0.3069 0.1558 0.0393 1.0000 Uiso
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
'F ' 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 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
'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
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
C1 . Ir1 . C2 . 37.2(2) yes
C1 . Ir1 . C5 . 97.1(2) yes
C2 . Ir1 . C5 . 81.11(18) yes
C1 . Ir1 . C6 . 81.2(2) yes
C2 . Ir1 . C6 . 88.61(17) yes
C5 . Ir1 . C6 . 37.8(2) yes
C1 . Ir1 . N1 . 91.42(17) yes
C2 . Ir1 . N1 . 87.09(15) yes
C5 . Ir1 . N1 . 147.25(19) yes
C6 . Ir1 . N1 . 172.14(17) yes
C1 . Ir1 . P1 . 141.34(15) yes
C2 . Ir1 . P1 . 178.44(13) yes
C5 . Ir1 . P1 . 98.99(14) yes
C6 . Ir1 . P1 . 90.54(13) yes
N1 . Ir1 . P1 . 93.61(10) yes
Ir1 . C1 . C2 . 73.7(3) yes
Ir1 . C1 . C8 . 109.8(4) yes
C2 . C1 . C8 . 125.1(5) yes
Ir1 . C1 . H11 . 106(4) no
C2 . C1 . H11 . 121(4) no
C8 . C1 . H11 . 111(4) no
Ir1 . C2 . C1 . 69.1(3) yes
Ir1 . C2 . C3 . 112.0(3) yes
C1 . C2 . C3 . 123.7(5) yes
Ir1 . C2 . H21 . 103(4) no
C1 . C2 . H21 . 114(4) no
C3 . C2 . H21 . 120(4) no
C2 . C3 . C4 . 111.3(4) yes
C2 . C3 . H31 . 109.023 no
C4 . C3 . H31 . 109.023 no
C2 . C3 . H32 . 109.023 no
C4 . C3 . H32 . 109.023 no
H31 . C3 . H32 . 109.467 no
C3 . C4 . C5 . 112.7(4) yes
C3 . C4 . H41 . 108.650 no
C5 . C4 . H41 . 108.650 no
C3 . C4 . H42 . 108.650 no
C5 . C4 . H42 . 108.650 no
H41 . C4 . H42 . 109.467 no
Ir1 . C5 . C4 . 109.5(3) yes
Ir1 . C5 . C6 . 72.6(3) yes
C4 . C5 . C6 . 126.3(5) yes
Ir1 . C5 . H51 . 108(4) no
C4 . C5 . H51 . 110(4) no
C6 . C5 . H51 . 120(4) no
Ir1 . C6 . C5 . 69.6(3) yes
Ir1 . C6 . C7 . 113.2(3) yes
C5 . C6 . C7 . 125.0(5) yes
Ir1 . C6 . H61 . 106(3) no
C5 . C6 . H61 . 110(3) no
C7 . C6 . H61 . 120(3) no
C6 . C7 . C8 . 111.7(4) yes
C6 . C7 . H71 . 108.912 no
C8 . C7 . H71 . 108.912 no
C6 . C7 . H72 . 108.912 no
C8 . C7 . H72 . 108.911 no
H71 . C7 . H72 . 109.467 no
C1 . C8 . C7 . 113.6(5) yes
C1 . C8 . H81 . 108.425 no
C7 . C8 . H81 . 108.425 no
C1 . C8 . H82 . 108.425 no
C7 . C8 . H82 . 108.425 no
H81 . C8 . H82 . 109.467 no
Ir1 . N1 . C9 . 120.2(3) yes
Ir1 . N1 . C17 . 120.3(3) yes
C9 . N1 . C17 . 119.3(4) yes
N1 . C9 . C10 . 122.3(4) yes
N1 . C9 . H91 . 118.832 no
C10 . C9 . H91 . 118.832 no
C9 . C10 . C11 . 118.4(4) yes
C9 . C10 . H101 . 120.800 no
C11 . C10 . H101 . 120.800 no
C10 . C11 . C12 . 120.2(4) yes
C10 . C11 . H111 . 119.911 no
C12 . C11 . H111 . 119.911 no
C11 . C12 . C13 . 120.2(4) yes
C11 . C12 . C17 . 118.2(5) yes
C13 . C12 . C17 . 121.6(5) yes
C12 . C13 . C14 . 112.3(4) yes
C12 . C13 . H131 . 108.760 no
C14 . C13 . H131 . 108.760 no
C12 . C13 . H132 . 108.760 no
C14 . C13 . H132 . 108.760 no
H131 . C13 . H132 . 109.467 no
C13 . C14 . C15 . 108.7(5) yes
C13 . C14 . H141 . 109.665 no
C15 . C14 . H141 . 109.665 no
C13 . C14 . H142 . 109.665 no
C15 . C14 . H142 . 109.665 no
H141 . C14 . H142 . 109.467 no
C14 . C15 . C16 . 111.2(5) yes
C14 . C15 . H151 . 109.035 no
C16 . C15 . H151 . 109.035 no
C14 . C15 . H152 . 109.035 no
C16 . C15 . H152 . 109.035 no
H151 . C15 . H152 . 109.467 no
C15 . C16 . C17 . 113.7(4) yes
C15 . C16 . H161 . 108.405 no
C17 . C16 . H161 . 108.406 no
C15 . C16 . H162 . 108.406 no
C17 . C16 . H162 . 108.406 no
H161 . C16 . H162 . 109.467 no
N1 . C17 . C12 . 121.4(4) yes
N1 . C17 . C16 . 117.3(4) yes
C12 . C17 . C16 . 121.3(4) yes
Ir1 . P1 . C18 . 114.23(14) yes
Ir1 . P1 . C24 . 115.81(15) yes
C18 . P1 . C24 . 109.5(2) yes
Ir1 . P1 . C30 . 109.94(15) yes
C18 . P1 . C30 . 100.8(2) yes
C24 . P1 . C30 . 105.2(2) yes
P1 . C18 . C19 . 118.0(3) yes
P1 . C18 . C23 . 114.6(3) yes
C19 . C18 . C23 . 108.7(4) yes
P1 . C18 . H181 . 98.557 no
C19 . C18 . H181 . 105.946 no
C23 . C18 . H181 . 110.102 no
C18 . C19 . C20 . 109.8(4) yes
C18 . C19 . H191 . 109.403 no
C20 . C19 . H191 . 109.402 no
C18 . C19 . H192 . 109.403 no
C20 . C19 . H192 . 109.402 no
H191 . C19 . H192 . 109.467 no
C19 . C20 . C21 . 112.3(4) yes
C19 . C20 . H201 . 108.763 no
C21 . C20 . H201 . 108.763 no
C19 . C20 . H202 . 108.763 no
C21 . C20 . H202 . 108.763 no
H201 . C20 . H202 . 109.467 no
C20 . C21 . C22 . 111.4(4) yes
C20 . C21 . H211 . 108.987 no
C22 . C21 . H211 . 108.987 no
C20 . C21 . H212 . 108.987 no
C22 . C21 . H212 . 108.987 no
H211 . C21 . H212 . 109.467 no
C21 . C22 . C23 . 110.6(4) yes
C21 . C22 . H221 . 109.196 no
C23 . C22 . H221 . 109.196 no
C21 . C22 . H222 . 109.196 no
C23 . C22 . H222 . 109.196 no
H221 . C22 . H222 . 109.467 no
C18 . C23 . C22 . 109.9(4) yes
C18 . C23 . H231 . 109.359 no
C22 . C23 . H231 . 109.359 no
C18 . C23 . H232 . 109.359 no
C22 . C23 . H232 . 109.359 no
H231 . C23 . H232 . 109.467 no
P1 . C24 . C25 . 113.6(3) yes
P1 . C24 . C29 . 116.1(3) yes
C25 . C24 . C29 . 109.3(4) yes
P1 . C24 . H241 . 101.339 no
C25 . C24 . H241 . 109.378 no
C29 . C24 . H241 . 106.415 no
C24 . C25 . C26 . 110.1(4) yes
C24 . C25 . H251 . 109.312 no
C26 . C25 . H251 . 109.312 no
C24 . C25 . H252 . 109.312 no
C26 . C25 . H252 . 109.312 no
H251 . C25 . H252 . 109.467 no
C25 . C26 . C27 . 111.4(4) yes
C25 . C26 . H261 . 108.976 no
C27 . C26 . H261 . 108.976 no
C25 . C26 . H262 . 108.976 no
C27 . C26 . H262 . 108.976 no
H261 . C26 . H262 . 109.467 no
C26 . C27 . C28 . 111.0(4) yes
C26 . C27 . H271 . 109.093 no
C28 . C27 . H271 . 109.093 no
C26 . C27 . H272 . 109.093 no
C28 . C27 . H272 . 109.093 no
H271 . C27 . H272 . 109.467 no
C27 . C28 . C29 . 111.7(4) yes
C27 . C28 . H281 . 108.924 no
C29 . C28 . H281 . 108.925 no
C27 . C28 . H282 . 108.924 no
C29 . C28 . H282 . 108.924 no
H281 . C28 . H282 . 109.467 no
C24 . C29 . C28 . 110.8(4) yes
C24 . C29 . H291 . 109.144 no
C28 . C29 . H291 . 109.144 no
C24 . C29 . H292 . 109.144 no
C28 . C29 . H292 . 109.144 no
H291 . C29 . H292 . 109.467 no
P1 . C30 . C31 . 116.8(3) yes
P1 . C30 . C35 . 111.4(3) yes
C31 . C30 . C35 . 109.5(4) yes
P1 . C30 . H301 . 102.768 no
C31 . C30 . H301 . 104.944 no
C35 . C30 . H301 . 111.097 no
C30 . C31 . C32 . 110.3(4) yes
C30 . C31 . H311 . 109.262 no
C32 . C31 . H311 . 109.262 no
C30 . C31 . H312 . 109.262 no
C32 . C31 . H312 . 109.262 no
H311 . C31 . H312 . 109.467 no
C31 . C32 . C33 . 111.0(4) yes
C31 . C32 . H321 . 109.090 no
C33 . C32 . H321 . 109.090 no
C31 . C32 . H322 . 109.090 no
C33 . C32 . H322 . 109.090 no
H321 . C32 . H322 . 109.467 no
C32 . C33 . C34 . 110.9(5) yes
C32 . C33 . H331 . 109.108 no
C34 . C33 . H331 . 109.108 no
C32 . C33 . H332 . 109.108 no
C34 . C33 . H332 . 109.108 no
H331 . C33 . H332 . 109.467 no
C33 . C34 . C35 . 111.6(5) yes
C33 . C34 . H341 . 108.942 no
C35 . C34 . H341 . 108.942 no
C33 . C34 . H342 . 108.942 no
C35 . C34 . H342 . 108.942 no
H341 . C34 . H342 . 109.467 no
C30 . C35 . C34 . 111.7(4) yes
C30 . C35 . H351 . 108.919 no
C34 . C35 . H351 . 108.919 no
C30 . C35 . H352 . 108.919 no
C34 . C35 . H352 . 108.919 no
H351 . C35 . H352 . 109.467 no
F1 . P2 . F2 . 177.8(3) yes
F1 . P2 . F3 . 93.1(4) yes
F2 . P2 . F3 . 88.9(5) yes
F1 . P2 . F4 . 86.1(3) yes
F2 . P2 . F4 . 92.0(4) yes
F3 . P2 . F4 . 175.7(6) yes
F1 . P2 . F5 . 90.1(3) yes
F2 . P2 . F5 . 88.6(3) yes
F3 . P2 . F5 . 97.9(6) yes
F4 . P2 . F5 . 86.3(4) yes
F1 . P2 . F6 . 91.4(3) yes
F2 . P2 . F6 . 89.6(3) yes
F3 . P2 . F6 . 88.6(7) yes
F4 . P2 . F6 . 87.2(4) yes
F5 . P2 . F6 . 173.1(5) yes
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 . C1 . 2.155(5) yes
Ir1 . C2 . 2.214(4) yes
Ir1 . C5 . 2.136(4) yes
Ir1 . C6 . 2.176(5) yes
Ir1 . N1 . 2.108(4) yes
Ir1 . P1 . 2.3592(11) yes
C1 . C2 . 1.394(8) yes
C1 . C8 . 1.520(8) yes
C1 . H11 . 0.98(6) no
C2 . C3 . 1.514(6) yes
C2 . H21 . 0.90(6) no
C3 . C4 . 1.550(7) yes
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C4 . C5 . 1.519(7) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C5 . C6 . 1.397(8) yes
C5 . H51 . 0.97(7) no
C6 . C7 . 1.532(7) yes
C6 . H61 . 1.02(5) no
C7 . C8 . 1.540(9) yes
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
N1 . C9 . 1.345(6) yes
N1 . C17 . 1.356(6) yes
C9 . C10 . 1.386(6) yes
C9 . H91 . 1.000 no
C10 . C11 . 1.385(7) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.395(7) yes
C11 . H111 . 1.000 no
C12 . C13 . 1.511(7) yes
C12 . C17 . 1.398(6) yes
C13 . C14 . 1.538(9) yes
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C14 . C15 . 1.501(9) yes
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C15 . C16 . 1.536(7) yes
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C16 . C17 . 1.512(6) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
P1 . C18 . 1.868(4) yes
P1 . C24 . 1.863(4) yes
P1 . C30 . 1.865(5) yes
C18 . C19 . 1.541(6) yes
C18 . C23 . 1.535(6) yes
C18 . H181 . 1.000 no
C19 . C20 . 1.532(6) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C20 . C21 . 1.524(7) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C21 . C22 . 1.526(7) yes
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C22 . C23 . 1.530(6) yes
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C24 . C25 . 1.543(7) yes
C24 . C29 . 1.524(6) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.529(7) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C26 . C27 . 1.527(8) yes
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C27 . C28 . 1.521(8) yes
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C28 . C29 . 1.534(7) yes
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C30 . C31 . 1.538(6) yes
C30 . C35 . 1.538(6) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.540(7) yes
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C32 . C33 . 1.531(8) yes
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C33 . C34 . 1.528(8) yes
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C34 . C35 . 1.534(7) yes
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
P2 . F1 . 1.583(4) yes
P2 . F2 . 1.584(5) yes
P2 . F3 . 1.522(6) yes
P2 . F4 . 1.613(5) yes
P2 . F5 . 1.594(5) yes
P2 . F6 . 1.574(6) yes
