# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6a


#--------------------------------- 
# [Ir(PCy3)2(H)2(AB)][BArCl4]
#--------------------------------- 



_audit_creation_date             13-11-08
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title '002ak13 in P2(1)/c'
_chemical_name_systematic        '[Ir(PCy3)2(H)2(AB)][BArCl4]'
_chemical_melting_point          .


_refine_special_details          
; 
The Fourier difference map indicated the presence of two areas of diffuse
electron density believed to be disordered difluorobenzene solvent. The
SQUEEZE algorithm was used, leaving a void from which the electron density was
removed.

Of the remaining two molecules of difluorobenzene, one showed disorder of the
fluorine atoms. The two fluorine atoms were modelled over three sites and 
their geometries restrained. A planarity restraint was applied. The molecule has an 
occupancy of 0.634.

The hydrides H(3), H(4) and H(5) were located on the Fourier map and were
refined before adding RIDE restraints connecting them to B(1). 2 hydride ligands
were detected using other characterisation techniques, but could not be located
on the Fourier map and so H(1) and H(2) were placed in calculated positions
geometrically trans to the appropriate B-H atom, and set at a sensible bond
length of 1.55 A.
;


# start Validation Reply Form 

_vrf_PLAT410_ALERT_2_B           
;
PROBLEM: Short Intra H...H Contact  H2     ..  H201    ..       1.82 Ang.  
RESPONSE: 
The H(1) and H(2) atoms were not found on the Fourier map and so were placed
in calculated positions geometrically trans to H(4) and H(3) respectively with
a sensible bond length of 1.55 A.
These Ir-H bond lengths/angles have not been commented upon in the script.

;
# end Validation Reply Form


_cell_length_a                   13.21990(10)
_cell_length_b                   34.9437(2)
_cell_length_c                   18.45950(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.9144(2)
_cell_angle_gamma                90
_cell_volume                     8200.57(9)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

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'
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'
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'
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'
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'
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 C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C60 H85 B2 Cl8 F2 Ir1 N1 P2 
# Dc =      1.15 Fooo =   3203.09 Mu =     19.62 M =   1417.75
# Found Formula = C69.80 H92.54 B2 Cl8 F3.27 Ir1 N1 P2 
# Dc =      1.27 FOOO =   3203.09 Mu =     19.71 M =   1567.19

_chemical_formula_sum            'C69.80 H92.54 B2 Cl8 F3.27 Ir1 N1 P2'
_chemical_formula_moiety         
'C36 H74 B Ir N P2, C24 H12 B Cl8, C3.80 H2.54 F1.27, C6 H4 F2'
_chemical_compound_source        ?
_chemical_formula_weight         1567.19


_cell_measurement_reflns_used    18793
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.400

_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3203.088
_exptl_absorpt_coefficient_mu    1.971

# Sheldrick geometric approximatio 0.67 0.67 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  1.0
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω


_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            118540
_reflns_number_total             18580
_diffrn_reflns_av_R_equivalents  0.041
# Number of reflections without Friedels Law is 18580 
# Number of reflections with Friedels Law is 18580 
# Theoretical number of reflections is about 18780 


_diffrn_reflns_theta_min         5.097
_diffrn_reflns_theta_max         27.469
_diffrn_measured_fraction_theta_max 0.990

_diffrn_reflns_theta_full        26.919
_diffrn_measured_fraction_theta_full 0.991


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -17
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              45
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   2.27
_oxford_diffrn_Wilson_scale      42.17

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.21
_refine_diff_density_max         1.82


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         18580
_refine_ls_number_restraints     1027
_refine_ls_number_parameters     820
_oxford_refine_ls_R_factor_ref   0.0613
_refine_ls_wR_factor_ref         0.1389
_refine_ls_goodness_of_fit_ref   1.0845
_refine_ls_shift/su_max          0.0159015
_refine_ls_shift/su_mean         0.0005970


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        18580
_refine_ls_R_factor_all          0.0613
_refine_ls_wR_factor_all         0.1389

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                17148
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_gt          0.1376

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +46.59P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
F1 F 0.4383(6) 0.4079(3) 0.8203(5) 0.0945 0.3170 Uani D . . . . .
F2 F 0.3280(8) 0.4683(3) 0.8000(4) 0.1073 0.6340 Uani D . . . . .
F3 F 0.1402(7) 0.4649(2) 0.8267(5) 0.0930 0.3170 Uani D . . . . .
F10 F 0.1868(4) 0.7371(2) 0.5516(3) 0.1210 1.0000 Uani . . . . . .
F11 F 0.0909(5) 0.70370(18) 0.4232(4) 0.1137 1.0000 Uani . . . . . .
Cl1 Cl 0.62522(15) 0.74896(5) 0.53656(9) 0.0591 1.0000 Uani . . . . . .
Cl2 Cl 0.88900(12) 0.79915(7) 0.79451(11) 0.0677 1.0000 Uani . . . . . .
Cl3 Cl 0.63475(16) 0.91134(4) 0.92541(10) 0.0597 1.0000 Uani . . . . . .
Cl4 Cl 0.39380(12) 0.81411(6) 1.03031(8) 0.0556 1.0000 Uani . . . . . .
Cl5 Cl 0.33220(13) 0.89579(5) 0.55510(10) 0.0558 1.0000 Uani . . . . . .
Cl6 Cl 0.06468(10) 0.82152(5) 0.68006(9) 0.0467 1.0000 Uani . . . . . .
Cl7 Cl 0.25975(10) 0.65748(4) 0.66509(8) 0.0421 1.0000 Uani . . . . . .
Cl8 Cl 0.56017(15) 0.65920(4) 0.92883(9) 0.0570 1.0000 Uani . . . . . .
C1 C 0.9006(4) 0.66074(15) 0.8358(3) 0.0333 1.0000 Uani . . . . . .
C2 C 0.8203(4) 0.69278(15) 0.8318(3) 0.0368 1.0000 Uani . . . . . .
C3 C 0.8509(5) 0.71771(17) 0.9023(3) 0.0475 1.0000 Uani . . . . . .
C4 C 0.8641(5) 0.69441(19) 0.9734(4) 0.0533 1.0000 Uani D . . . . .
C5 C 0.9411(5) 0.66145(19) 0.9774(3) 0.0458 1.0000 Uani . . . . . .
C6 C 0.9094(5) 0.63681(16) 0.9069(3) 0.0402 1.0000 Uani . . . . . .
C7 C 0.9923(4) 0.59805(15) 0.7721(3) 0.0370 1.0000 Uani . . . . . .
C8 C 1.1000(4) 0.61626(18) 0.8144(4) 0.0450 1.0000 Uani . . . . . .
C9 C 1.1838(5) 0.5850(2) 0.8388(4) 0.0597 1.0000 Uani . . . . . .
C10 C 1.1944(5) 0.5612(2) 0.7729(5) 0.0616 1.0000 Uani . . . . . .
C11 C 1.0877(5) 0.5443(2) 0.7287(5) 0.0587 1.0000 Uani . . . . . .
C12 C 1.0061(4) 0.57566(17) 0.7041(4) 0.0447 1.0000 Uani . . . . . .
C13 C 0.8755(4) 0.66207(15) 0.6714(3) 0.0375 1.0000 Uani . . . . . .
C14 C 0.9801(5) 0.68337(17) 0.6802(4) 0.0476 1.0000 Uani . . . . . .
C15 C 0.9714(6) 0.71107(18) 0.6141(5) 0.0605 1.0000 Uani . . . . . .
C16 C 0.9364(6) 0.6910(2) 0.5386(4) 0.0597 1.0000 Uani . . . . . .
C17 C 0.8312(6) 0.6700(2) 0.5296(4) 0.0611 1.0000 Uani . . . . . .
C18 C 0.8385(5) 0.64216(18) 0.5948(3) 0.0457 1.0000 Uani . . . . . .
C19 C 0.6858(4) 0.49177(14) 0.7137(3) 0.0346 1.0000 Uani . . . . . .
C20 C 0.8055(5) 0.49017(17) 0.7411(4) 0.0503 1.0000 Uani . . . . . .
C21 C 0.8504(5) 0.45495(17) 0.7118(5) 0.0563 1.0000 Uani . . . . . .
C22 C 0.8041(6) 0.41837(19) 0.7358(5) 0.0598 1.0000 Uani . . . . . .
C23 C 0.6861(6) 0.41903(17) 0.7101(4) 0.0531 1.0000 Uani . . . . . .
C24 C 0.6401(5) 0.45458(15) 0.7361(4) 0.0424 1.0000 Uani . . . . . .
C25 C 0.4950(4) 0.53893(14) 0.6610(3) 0.0289 1.0000 Uani . . . . . .
C26 C 0.5073(4) 0.54017(16) 0.5803(3) 0.0344 1.0000 Uani . . . . . .
C27 C 0.4031(4) 0.55045(17) 0.5230(3) 0.0414 1.0000 Uani . . . . . .
C28 C 0.3157(4) 0.52241(18) 0.5271(3) 0.0452 1.0000 Uani . . . . . .
C29 C 0.3048(4) 0.51985(19) 0.6068(3) 0.0455 1.0000 Uani . . . . . .
C30 C 0.4087(4) 0.50967(17) 0.6639(3) 0.0388 1.0000 Uani . . . . . .
C31 C 0.5862(4) 0.52830(14) 0.8213(3) 0.0299 1.0000 Uani . . . . . .
C32 C 0.5142(4) 0.56001(15) 0.8372(3) 0.0342 1.0000 Uani . . . . . .
C33 C 0.4810(5) 0.55144(18) 0.9088(3) 0.0427 1.0000 Uani . . . . . .
C34 C 0.5770(5) 0.54574(19) 0.9759(3) 0.0478 1.0000 Uani . . . . . .
C35 C 0.6513(5) 0.5147(2) 0.9612(3) 0.0494 1.0000 Uani . . . . . .
C36 C 0.6842(4) 0.52369(18) 0.8899(3) 0.0397 1.0000 Uani . . . . . .
C37 C 0.5758(4) 0.78508(13) 0.7306(3) 0.0287 1.0000 Uani . . . . . .
C38 C 0.6792(4) 0.79240(16) 0.7728(3) 0.0343 1.0000 Uani . . . . . .
C39 C 0.7624(4) 0.78810(18) 0.7412(3) 0.0415 1.0000 Uani . . . . . .
C40 C 0.7476(4) 0.77522(18) 0.6681(3) 0.0438 1.0000 Uani . . . . . .
C41 C 0.6465(4) 0.76704(16) 0.6276(3) 0.0378 1.0000 Uani . . . . . .
C42 C 0.5621(4) 0.77216(14) 0.6570(3) 0.0331 1.0000 Uani . . . . . .
C43 C 0.4459(4) 0.74225(14) 0.7762(3) 0.0273 1.0000 Uani . . . . . .
C44 C 0.5062(4) 0.72163(14) 0.8391(3) 0.0319 1.0000 Uani . . . . . .
C45 C 0.4873(4) 0.68316(15) 0.8489(3) 0.0361 1.0000 Uani . . . . . .
C46 C 0.4115(4) 0.66262(15) 0.7958(3) 0.0357 1.0000 Uani . . . . . .
C47 C 0.3550(4) 0.68253(15) 0.7333(3) 0.0321 1.0000 Uani . . . . . .
C48 C 0.3706(4) 0.72122(14) 0.7225(3) 0.0294 1.0000 Uani . . . . . .
C49 C 0.3758(4) 0.81050(13) 0.7073(3) 0.0272 1.0000 Uani . . . . . .
C50 C 0.2728(4) 0.80582(14) 0.7130(3) 0.0291 1.0000 Uani . . . . . .
C51 C 0.1916(4) 0.82789(15) 0.6702(3) 0.0326 1.0000 Uani . . . . . .
C52 C 0.2063(4) 0.85556(15) 0.6203(3) 0.0364 1.0000 Uani . . . . . .
C53 C 0.3082(4) 0.86058(15) 0.6157(3) 0.0359 1.0000 Uani . . . . . .
C54 C 0.3916(4) 0.83869(15) 0.6576(3) 0.0328 1.0000 Uani . . . . . .
C55 C 0.4950(4) 0.81209(14) 0.8428(3) 0.0286 1.0000 Uani . . . . . .
C56 C 0.4461(4) 0.80284(15) 0.8995(3) 0.0331 1.0000 Uani . . . . . .
C57 C 0.4575(4) 0.82633(17) 0.9612(3) 0.0371 1.0000 Uani . . . . . .
C58 C 0.5145(4) 0.85945(16) 0.9712(3) 0.0396 1.0000 Uani . . . . . .
C59 C 0.5612(5) 0.86919(15) 0.9151(3) 0.0389 1.0000 Uani . . . . . .
C60 C 0.5514(4) 0.84656(14) 0.8524(3) 0.0319 1.0000 Uani . . . . . .
C70 C 0.1942(5) 0.7528(2) 0.4867(4) 0.0585 1.0000 Uani . . . . . .
C71 C 0.1448(5) 0.7357(2) 0.4215(4) 0.0560 1.0000 Uani . . . . . .
C72 C 0.1490(5) 0.7510(2) 0.3543(4) 0.0577 1.0000 Uani . . . . . .
C73 C 0.2052(6) 0.7833(3) 0.3545(5) 0.0697 1.0000 Uani . . . . . .
C74 C 0.2562(7) 0.8002(2) 0.4221(7) 0.0793 1.0000 Uani . . . . . .
C75 C 0.2521(6) 0.7851(3) 0.4890(5) 0.0739 1.0000 Uani . . . . . .
C90 C 0.1962(6) 0.43642(18) 0.8363(4) 0.0851 0.6340 Uani D . . . . .
C91 C 0.2905(6) 0.43772(17) 0.8216(4) 0.0822 0.6340 Uani D . . . . .
C92 C 0.3530(5) 0.4067(2) 0.8336(5) 0.0780 0.6340 Uani D . . . . .
C93 C 0.3213(6) 0.37418(18) 0.8606(4) 0.0757 0.6340 Uani D . . . . .
C94 C 0.2256(6) 0.37253(18) 0.8732(4) 0.0779 0.6340 Uani D . . . . .
C95 C 0.1628(5) 0.4035(2) 0.8606(5) 0.0822 0.6340 Uani D . . . . .
Ir1 Ir 0.724922(14) 0.591440(5) 0.733809(10) 0.0263 1.0000 Uani . . . . . .
P2 P 0.62260(9) 0.53696(3) 0.73255(7) 0.0263 1.0000 Uani . . . . . .
P1 P 0.87330(10) 0.62960(4) 0.75096(7) 0.0298 1.0000 Uani . . . . . .
B1 B 0.5912(4) 0.63174(15) 0.7033(3) 0.0290 1.0000 Uani . . . . . .
N1 N 0.5967(3) 0.67682(12) 0.6914(3) 0.0344 1.0000 Uani . . . . . .
B2 B 0.4737(4) 0.78740(15) 0.7648(3) 0.0266 1.0000 Uani . . . . . .
H11 H 0.9670 0.6725 0.8411 0.0408 1.0000 Uiso R . . . . .
H22 H 0.8171 0.7082 0.7888 0.0455 1.0000 Uiso R . . . . .
H21 H 0.7533 0.6817 0.8274 0.0455 1.0000 Uiso R . . . . .
H31 H 0.9156 0.7301 0.9046 0.0582 1.0000 Uiso R . . . . .
H32 H 0.7977 0.7364 0.8997 0.0582 1.0000 Uiso R . . . . .
H42 H 0.8891 0.7104 1.0161 0.0568 1.0000 Uiso R . . . . .
H41 H 0.7978 0.6840 0.9736 0.0568 1.0000 Uiso R . . . . .
H52 H 1.0089 0.6719 0.9819 0.0567 1.0000 Uiso R . . . . .
H51 H 0.9432 0.6461 1.0202 0.0567 1.0000 Uiso R . . . . .
H61 H 0.9605 0.6173 0.9099 0.0488 1.0000 Uiso R . . . . .
H62 H 0.8431 0.6254 0.9037 0.0488 1.0000 Uiso R . . . . .
H71 H 0.9800 0.5791 0.8056 0.0453 1.0000 Uiso R . . . . .
H81 H 1.0925 0.6299 0.8572 0.0549 1.0000 Uiso R . . . . .
H82 H 1.1213 0.6334 0.7815 0.0549 1.0000 Uiso R . . . . .
H92 H 1.2494 0.5967 0.8627 0.0718 1.0000 Uiso R . . . . .
H91 H 1.1638 0.5686 0.8736 0.0718 1.0000 Uiso R . . . . .
H102 H 1.2192 0.5771 0.7398 0.0770 1.0000 Uiso R . . . . .
H101 H 1.2434 0.5411 0.7907 0.0770 1.0000 Uiso R . . . . .
H111 H 1.0647 0.5272 0.7610 0.0707 1.0000 Uiso R . . . . .
H112 H 1.0955 0.5307 0.6860 0.0707 1.0000 Uiso R . . . . .
H122 H 1.0287 0.5926 0.6715 0.0545 1.0000 Uiso R . . . . .
H121 H 0.9406 0.5646 0.6779 0.0545 1.0000 Uiso R . . . . .
H131 H 0.8248 0.6814 0.6711 0.0457 1.0000 Uiso R . . . . .
H142 H 0.9978 0.6972 0.7263 0.0571 1.0000 Uiso R . . . . .
H141 H 1.0336 0.6651 0.6807 0.0571 1.0000 Uiso R . . . . .
H151 H 1.0383 0.7224 0.6188 0.0705 1.0000 Uiso R . . . . .
H152 H 0.9220 0.7305 0.6163 0.0705 1.0000 Uiso R . . . . .
H162 H 0.9284 0.7094 0.4995 0.0723 1.0000 Uiso R . . . . .
H161 H 0.9881 0.6728 0.5350 0.0723 1.0000 Uiso R . . . . .
H172 H 0.7783 0.6883 0.5296 0.0742 1.0000 Uiso R . . . . .
H171 H 0.8130 0.6564 0.4832 0.0742 1.0000 Uiso R . . . . .
H181 H 0.8876 0.6227 0.5924 0.0556 1.0000 Uiso R . . . . .
H182 H 0.7714 0.6310 0.5899 0.0556 1.0000 Uiso R . . . . .
H191 H 0.6704 0.4904 0.6604 0.0429 1.0000 Uiso R . . . . .
H201 H 0.8334 0.5126 0.7247 0.0611 1.0000 Uiso R . . . . .
H202 H 0.8257 0.4894 0.7946 0.0611 1.0000 Uiso R . . . . .
H212 H 0.9248 0.4546 0.7311 0.0723 1.0000 Uiso R . . . . .
H211 H 0.8321 0.4561 0.6583 0.0723 1.0000 Uiso R . . . . .
H222 H 0.8260 0.4165 0.7892 0.0729 1.0000 Uiso R . . . . .
H221 H 0.8292 0.3968 0.7145 0.0729 1.0000 Uiso R . . . . .
H231 H 0.6599 0.3970 0.7290 0.0643 1.0000 Uiso R . . . . .
H232 H 0.6647 0.4186 0.6566 0.0643 1.0000 Uiso R . . . . .
H242 H 0.6558 0.4539 0.7895 0.0515 1.0000 Uiso R . . . . .
H241 H 0.5660 0.4547 0.7150 0.0515 1.0000 Uiso R . . . . .
H251 H 0.4660 0.5631 0.6679 0.0354 1.0000 Uiso R . . . . .
H262 H 0.5588 0.5588 0.5782 0.0424 1.0000 Uiso R . . . . .
H261 H 0.5297 0.5157 0.5683 0.0424 1.0000 Uiso R . . . . .
H272 H 0.3828 0.5755 0.5335 0.0507 1.0000 Uiso R . . . . .
H271 H 0.4126 0.5499 0.4738 0.0507 1.0000 Uiso R . . . . .
H281 H 0.2511 0.5306 0.4937 0.0552 1.0000 Uiso R . . . . .
H282 H 0.3330 0.4977 0.5124 0.0552 1.0000 Uiso R . . . . .
H292 H 0.2828 0.5441 0.6200 0.0569 1.0000 Uiso R . . . . .
H291 H 0.2534 0.5012 0.6086 0.0569 1.0000 Uiso R . . . . .
H301 H 0.3997 0.5093 0.7132 0.0480 1.0000 Uiso R . . . . .
H302 H 0.4300 0.4850 0.6519 0.0480 1.0000 Uiso R . . . . .
H311 H 0.5480 0.5050 0.8157 0.0359 1.0000 Uiso R . . . . .
H321 H 0.5516 0.5836 0.8438 0.0419 1.0000 Uiso R . . . . .
H322 H 0.4534 0.5621 0.7956 0.0419 1.0000 Uiso R . . . . .
H332 H 0.4398 0.5720 0.9188 0.0521 1.0000 Uiso R . . . . .
H331 H 0.4404 0.5286 0.9011 0.0521 1.0000 Uiso R . . . . .
H342 H 0.6149 0.5691 0.9856 0.0568 1.0000 Uiso R . . . . .
H341 H 0.5544 0.5388 1.0187 0.0568 1.0000 Uiso R . . . . .
H351 H 0.7119 0.5128 1.0029 0.0594 1.0000 Uiso R . . . . .
H352 H 0.6148 0.4910 0.9542 0.0594 1.0000 Uiso R . . . . .
H362 H 0.7224 0.5470 0.8974 0.0492 1.0000 Uiso R . . . . .
H361 H 0.7276 0.5037 0.8802 0.0492 1.0000 Uiso R . . . . .
H381 H 0.6927 0.8004 0.8237 0.0419 1.0000 Uiso R . . . . .
H401 H 0.8052 0.7722 0.6471 0.0522 1.0000 Uiso R . . . . .
H421 H 0.4932 0.7667 0.6265 0.0393 1.0000 Uiso R . . . . .
H441 H 0.5604 0.7344 0.8757 0.0381 1.0000 Uiso R . . . . .
H461 H 0.3994 0.6362 0.8024 0.0442 1.0000 Uiso R . . . . .
H481 H 0.3297 0.7336 0.6784 0.0359 1.0000 Uiso R . . . . .
H501 H 0.2588 0.7873 0.7466 0.0352 1.0000 Uiso R . . . . .
H521 H 0.1495 0.8703 0.5907 0.0433 1.0000 Uiso R . . . . .
H541 H 0.4603 0.8429 0.6524 0.0388 1.0000 Uiso R . . . . .
H561 H 0.4050 0.7802 0.8951 0.0402 1.0000 Uiso R . . . . .
H581 H 0.5220 0.8751 1.0145 0.0474 1.0000 Uiso R . . . . .
H601 H 0.5835 0.8545 0.8147 0.0391 1.0000 Uiso R . . . . .
H721 H 0.1129 0.7388 0.3085 0.0705 1.0000 Uiso R . . . . .
H731 H 0.2090 0.7944 0.3083 0.0831 1.0000 Uiso R . . . . .
H741 H 0.2960 0.8229 0.4224 0.0984 1.0000 Uiso R . . . . .
H751 H 0.2880 0.7964 0.5359 0.0881 1.0000 Uiso R . . . . .
H931 H 0.3670 0.3528 0.8734 0.1313 0.6340 Uiso R . . . . .
H941 H 0.2042 0.3510 0.8967 0.1450 0.6340 Uiso R . . . . .
H951 H 0.0915 0.4028 0.8619 0.2072 0.6340 Uiso R . . . . .
H5 H 0.5028 0.6232 0.6974 0.0500 1.0000 Uiso R . . . . .
H4 H 0.6160 0.6144 0.6537 0.0500 1.0000 Uiso R . . . . .
H7 H 0.5696 0.6926 0.7238 0.0500 1.0000 Uiso R . . . . .
H8 H 0.6655 0.6825 0.7131 0.0500 1.0000 Uiso R . . . . .
H3 H 0.6275 0.6272 0.7630 0.0500 1.0000 Uiso R . . . . .
H6 H 0.5700 0.6829 0.6504 0.0500 1.0000 Uiso R . . . . .
H921 H 0.4204 0.4071 0.8245 0.1317 0.3170 Uiso R . . . . .
H901 H 0.1529 0.4585 0.8231 0.2418 0.3170 Uiso R . . . . .
H2 H 0.8014 0.5633 0.7108 0.0315 1.0000 Uiso R . . . . .
H1 H 0.8123 0.5731 0.7981 0.0315 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15675(5)
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
F1 . C92 . 1.219(4) yes
F2 . C91 . 1.285(10) yes
F3 . C90 . 1.225(4) yes
F10 . C70 . 1.344(8) yes
F11 . C71 . 1.330(8) yes
Cl1 . C41 . 1.745(6) yes
Cl2 . C39 . 1.736(6) yes
Cl3 . C59 . 1.746(6) yes
Cl4 . C57 . 1.763(5) yes
Cl5 . C53 . 1.749(5) yes
Cl6 . C51 . 1.751(5) yes
Cl7 . C47 . 1.751(5) yes
Cl8 . C45 . 1.740(5) yes
C1 . C2 . 1.530(7) yes
C1 . C6 . 1.533(7) yes
C1 . P1 . 1.860(5) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.527(7) yes
C2 . H22 . 0.950 no
C2 . H21 . 0.950 no
C3 . C4 . 1.512(9) yes
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
C4 . C5 . 1.525(9) yes
C4 . H42 . 0.950 no
C4 . H41 . 0.950 no
C5 . C6 . 1.521(8) yes
C5 . H52 . 0.950 no
C5 . H51 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C7 . C8 . 1.560(8) yes
C7 . C12 . 1.531(8) yes
C7 . P1 . 1.873(5) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.531(8) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . C10 . 1.514(11) yes
C9 . H92 . 0.950 no
C9 . H91 . 0.950 no
C10 . C11 . 1.540(10) yes
C10 . H102 . 0.950 no
C10 . H101 . 0.950 no
C11 . C12 . 1.519(8) yes
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C12 . H122 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.540(7) yes
C13 . C18 . 1.530(8) yes
C13 . P1 . 1.863(5) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.536(9) yes
C14 . H142 . 0.950 no
C14 . H141 . 0.950 no
C15 . C16 . 1.514(11) yes
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C16 . C17 . 1.543(10) yes
C16 . H162 . 0.950 no
C16 . H161 . 0.950 no
C17 . C18 . 1.530(8) yes
C17 . H172 . 0.950 no
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C19 . C20 . 1.525(8) yes
C19 . C24 . 1.537(7) yes
C19 . P2 . 1.863(5) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.528(9) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.534(9) yes
C21 . H212 . 0.950 no
C21 . H211 . 0.950 no
C22 . C23 . 1.500(10) yes
C22 . H222 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.518(8) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . H242 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.543(7) yes
C25 . C30 . 1.544(7) yes
C25 . P2 . 1.837(5) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.532(7) yes
C26 . H262 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.532(8) yes
C27 . H272 . 0.950 no
C27 . H271 . 0.950 no
C28 . C29 . 1.521(8) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C29 . C30 . 1.526(7) yes
C29 . H292 . 0.950 no
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C31 . C32 . 1.541(7) yes
C31 . C36 . 1.551(7) yes
C31 . P2 . 1.854(5) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.533(7) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.524(9) yes
C33 . H332 . 0.950 no
C33 . H331 . 0.950 no
C34 . C35 . 1.536(9) yes
C34 . H342 . 0.950 no
C34 . H341 . 0.950 no
C35 . C36 . 1.528(7) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H362 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.398(7) yes
C37 . C42 . 1.396(7) yes
C37 . B2 . 1.641(7) yes
C38 . C39 . 1.388(7) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.384(8) yes
C40 . C41 . 1.371(8) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.379(7) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.412(6) yes
C43 . C48 . 1.405(7) yes
C43 . B2 . 1.647(7) yes
C44 . C45 . 1.388(7) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.393(8) yes
C46 . C47 . 1.378(7) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.390(7) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.403(6) yes
C49 . C54 . 1.401(7) yes
C49 . B2 . 1.643(7) yes
C50 . C51 . 1.381(7) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.385(7) yes
C52 . C53 . 1.385(7) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.390(7) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.410(7) yes
C55 . C60 . 1.402(7) yes
C55 . B2 . 1.636(7) yes
C56 . C57 . 1.378(7) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.366(8) yes
C58 . C59 . 1.386(8) yes
C58 . H581 . 0.950 no
C59 . C60 . 1.379(7) yes
C60 . H601 . 0.950 no
C70 . C71 . 1.342(10) yes
C70 . C75 . 1.360(12) yes
C71 . C72 . 1.366(10) yes
C72 . C73 . 1.352(11) yes
C72 . H721 . 0.950 no
C73 . C74 . 1.377(13) yes
C73 . H731 . 0.950 no
C74 . C75 . 1.357(13) yes
C74 . H741 . 0.950 no
C75 . H751 . 0.950 no
C90 . C91 . 1.348(3) yes
C90 . C95 . 1.351(3) yes
C90 . H901 . 0.950 no
C91 . C92 . 1.345(3) yes
C92 . C93 . 1.351(3) yes
C92 . H921 . 0.950 no
C93 . C94 . 1.349(3) yes
C93 . H931 . 0.950 no
C94 . C95 . 1.346(3) yes
C94 . H941 . 0.950 no
C95 . H951 . 0.950 no
Ir1 . P2 . 2.3319(12) yes
Ir1 . P1 . 2.3206(12) yes
Ir1 . B1 . 2.209(5) yes
Ir1 . H4 . 1.933 no
Ir1 . H3 . 1.973 no
Ir1 . H2 . 1.550 no
Ir1 . H1 . 1.550 no
B1 . N1 . 1.595(7) yes
B1 . H5 . 1.182 no
B1 . H4 . 1.216 no
B1 . H3 . 1.087 no
N1 . H7 . 0.953 no
N1 . H8 . 0.910 no
N1 . H6 . 0.771 no
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
C2 . C1 . C6 . 109.3(4) yes
C2 . C1 . P1 . 114.5(4) yes
C6 . C1 . P1 . 110.7(4) yes
C2 . C1 . H11 . 107.3 no
C6 . C1 . H11 . 107.3 no
P1 . C1 . H11 . 107.4 no
C1 . C2 . C3 . 111.0(4) yes
C1 . C2 . H22 . 109.1 no
C3 . C2 . H22 . 109.3 no
C1 . C2 . H21 . 109.0 no
C3 . C2 . H21 . 109.1 no
H22 . C2 . H21 . 109.5 no
C2 . C3 . C4 . 111.9(5) yes
C2 . C3 . H31 . 108.8 no
C4 . C3 . H31 . 108.7 no
C2 . C3 . H32 . 109.1 no
C4 . C3 . H32 . 108.8 no
H31 . C3 . H32 . 109.5 no
C3 . C4 . C5 . 111.5(5) yes
C3 . C4 . H42 . 109.5 no
C5 . C4 . H42 . 109.2 no
C3 . C4 . H41 . 108.8 no
C5 . C4 . H41 . 108.4 no
H42 . C4 . H41 . 109.5 no
C4 . C5 . C6 . 111.2(5) yes
C4 . C5 . H52 . 108.5 no
C6 . C5 . H52 . 108.8 no
C4 . C5 . H51 . 109.6 no
C6 . C5 . H51 . 109.3 no
H52 . C5 . H51 . 109.5 no
C1 . C6 . C5 . 111.2(5) yes
C1 . C6 . H61 . 109.0 no
C5 . C6 . H61 . 109.3 no
C1 . C6 . H62 . 108.9 no
C5 . C6 . H62 . 108.9 no
H61 . C6 . H62 . 109.5 no
C8 . C7 . C12 . 108.8(4) yes
C8 . C7 . P1 . 117.6(4) yes
C12 . C7 . P1 . 114.3(4) yes
C8 . C7 . H71 . 104.7 no
C12 . C7 . H71 . 104.9 no
P1 . C7 . H71 . 105.1 no
C7 . C8 . C9 . 110.1(5) yes
C7 . C8 . H81 . 109.3 no
C9 . C8 . H81 . 110.1 no
C7 . C8 . H82 . 109.0 no
C9 . C8 . H82 . 108.8 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 112.0(6) yes
C8 . C9 . H92 . 109.0 no
C10 . C9 . H92 . 109.6 no
C8 . C9 . H91 . 108.4 no
C10 . C9 . H91 . 108.3 no
H92 . C9 . H91 . 109.5 no
C9 . C10 . C11 . 111.3(5) yes
C9 . C10 . H102 . 108.5 no
C11 . C10 . H102 . 108.2 no
C9 . C10 . H101 . 109.5 no
C11 . C10 . H101 . 109.8 no
H102 . C10 . H101 . 109.5 no
C10 . C11 . C12 . 110.8(6) yes
C10 . C11 . H111 . 108.2 no
C12 . C11 . H111 . 108.5 no
C10 . C11 . H112 . 109.8 no
C12 . C11 . H112 . 110.0 no
H111 . C11 . H112 . 109.5 no
C7 . C12 . C11 . 111.0(5) yes
C7 . C12 . H122 . 109.2 no
C11 . C12 . H122 . 108.6 no
C7 . C12 . H121 . 109.1 no
C11 . C12 . H121 . 109.4 no
H122 . C12 . H121 . 109.5 no
C14 . C13 . C18 . 111.6(5) yes
C14 . C13 . P1 . 114.8(4) yes
C18 . C13 . P1 . 112.4(4) yes
C14 . C13 . H131 . 105.6 no
C18 . C13 . H131 . 105.8 no
P1 . C13 . H131 . 105.8 no
C13 . C14 . C15 . 110.6(5) yes
C13 . C14 . H142 . 109.4 no
C15 . C14 . H142 . 109.7 no
C13 . C14 . H141 . 108.7 no
C15 . C14 . H141 . 109.0 no
H142 . C14 . H141 . 109.5 no
C14 . C15 . C16 . 112.2(5) yes
C14 . C15 . H151 . 108.9 no
C16 . C15 . H151 . 108.5 no
C14 . C15 . H152 . 108.6 no
C16 . C15 . H152 . 109.2 no
H151 . C15 . H152 . 109.5 no
C15 . C16 . C17 . 111.1(5) yes
C15 . C16 . H162 . 109.2 no
C17 . C16 . H162 . 109.3 no
C15 . C16 . H161 . 109.3 no
C17 . C16 . H161 . 108.4 no
H162 . C16 . H161 . 109.5 no
C16 . C17 . C18 . 111.0(6) yes
C16 . C17 . H172 . 108.6 no
C18 . C17 . H172 . 108.5 no
C16 . C17 . H171 . 109.5 no
C18 . C17 . H171 . 109.8 no
H172 . C17 . H171 . 109.5 no
C13 . C18 . C17 . 111.9(5) yes
C13 . C18 . H181 . 108.6 no
C17 . C18 . H181 . 108.3 no
C13 . C18 . H182 . 109.2 no
C17 . C18 . H182 . 109.3 no
H181 . C18 . H182 . 109.5 no
C20 . C19 . C24 . 109.2(4) yes
C20 . C19 . P2 . 116.5(4) yes
C24 . C19 . P2 . 115.9(4) yes
C20 . C19 . H191 . 104.5 no
C24 . C19 . H191 . 104.3 no
P2 . C19 . H191 . 104.9 no
C19 . C20 . C21 . 112.3(5) yes
C19 . C20 . H201 . 108.8 no
C21 . C20 . H201 . 109.3 no
C19 . C20 . H202 . 108.4 no
C21 . C20 . H202 . 108.6 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 110.2(5) yes
C20 . C21 . H212 . 109.8 no
C22 . C21 . H212 . 109.6 no
C20 . C21 . H211 . 108.7 no
C22 . C21 . H211 . 109.0 no
H212 . C21 . H211 . 109.5 no
C21 . C22 . C23 . 111.0(5) yes
C21 . C22 . H222 . 108.9 no
C23 . C22 . H222 . 108.9 no
C21 . C22 . H221 . 109.2 no
C23 . C22 . H221 . 109.4 no
H222 . C22 . H221 . 109.5 no
C22 . C23 . C24 . 112.6(6) yes
C22 . C23 . H231 . 108.9 no
C24 . C23 . H231 . 109.2 no
C22 . C23 . H232 . 108.5 no
C24 . C23 . H232 . 108.1 no
H231 . C23 . H232 . 109.5 no
C19 . C24 . C23 . 112.7(5) yes
C19 . C24 . H242 . 108.1 no
C23 . C24 . H242 . 108.4 no
C19 . C24 . H241 . 108.9 no
C23 . C24 . H241 . 109.3 no
H242 . C24 . H241 . 109.5 no
C26 . C25 . C30 . 109.1(4) yes
C26 . C25 . P2 . 112.1(3) yes
C30 . C25 . P2 . 119.4(3) yes
C26 . C25 . H251 . 104.9 no
C30 . C25 . H251 . 104.8 no
P2 . C25 . H251 . 105.2 no
C25 . C26 . C27 . 111.1(4) yes
C25 . C26 . H262 . 109.0 no
C27 . C26 . H262 . 109.3 no
C25 . C26 . H261 . 108.8 no
C27 . C26 . H261 . 109.2 no
H262 . C26 . H261 . 109.5 no
C26 . C27 . C28 . 111.3(5) yes
C26 . C27 . H272 . 109.0 no
C28 . C27 . H272 . 108.6 no
C26 . C27 . H271 . 109.0 no
C28 . C27 . H271 . 109.5 no
H272 . C27 . H271 . 109.5 no
C27 . C28 . C29 . 111.0(5) yes
C27 . C28 . H281 . 109.3 no
C29 . C28 . H281 . 109.8 no
C27 . C28 . H282 . 108.8 no
C29 . C28 . H282 . 108.4 no
H281 . C28 . H282 . 109.5 no
C28 . C29 . C30 . 112.0(5) yes
C28 . C29 . H292 . 108.2 no
C30 . C29 . H292 . 108.2 no
C28 . C29 . H291 . 109.5 no
C30 . C29 . H291 . 109.5 no
H292 . C29 . H291 . 109.5 no
C25 . C30 . C29 . 110.8(5) yes
C25 . C30 . H301 . 109.2 no
C29 . C30 . H301 . 109.8 no
C25 . C30 . H302 . 108.9 no
C29 . C30 . H302 . 108.6 no
H301 . C30 . H302 . 109.5 no
C32 . C31 . C36 . 109.9(4) yes
C32 . C31 . P2 . 112.0(3) yes
C36 . C31 . P2 . 112.2(3) yes
C32 . C31 . H311 . 107.5 no
C36 . C31 . H311 . 107.4 no
P2 . C31 . H311 . 107.7 no
C31 . C32 . C33 . 111.2(4) yes
C31 . C32 . H321 . 108.7 no
C33 . C32 . H321 . 108.7 no
C31 . C32 . H322 . 109.3 no
C33 . C32 . H322 . 109.4 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 110.8(5) yes
C32 . C33 . H332 . 109.5 no
C34 . C33 . H332 . 109.6 no
C32 . C33 . H331 . 108.7 no
C34 . C33 . H331 . 108.8 no
H332 . C33 . H331 . 109.5 no
C33 . C34 . C35 . 112.3(5) yes
C33 . C34 . H342 . 108.6 no
C35 . C34 . H342 . 108.1 no
C33 . C34 . H341 . 109.2 no
C35 . C34 . H341 . 109.3 no
H342 . C34 . H341 . 109.5 no
C34 . C35 . C36 . 110.8(5) yes
C34 . C35 . H351 . 110.1 no
C36 . C35 . H351 . 109.7 no
C34 . C35 . H352 . 108.3 no
C36 . C35 . H352 . 108.4 no
H351 . C35 . H352 . 109.5 no
C31 . C36 . C35 . 110.7(4) yes
C31 . C36 . H362 . 108.8 no
C35 . C36 . H362 . 108.4 no
C31 . C36 . H361 . 109.5 no
C35 . C36 . H361 . 109.9 no
H362 . C36 . H361 . 109.5 no
C38 . C37 . C42 . 116.6(4) yes
C38 . C37 . B2 . 123.9(4) yes
C42 . C37 . B2 . 119.3(4) yes
C37 . C38 . C39 . 120.8(5) yes
C37 . C38 . H381 . 119.7 no
C39 . C38 . H381 . 119.5 no
Cl2 . C39 . C38 . 119.3(5) yes
Cl2 . C39 . C40 . 118.8(4) yes
C38 . C39 . C40 . 121.9(5) yes
C39 . C40 . C41 . 117.1(5) yes
C39 . C40 . H401 . 121.3 no
C41 . C40 . H401 . 121.6 no
Cl1 . C41 . C40 . 118.5(4) yes
Cl1 . C41 . C42 . 119.4(4) yes
C40 . C41 . C42 . 122.1(5) yes
C37 . C42 . C41 . 121.4(5) yes
C37 . C42 . H421 . 119.3 no
C41 . C42 . H421 . 119.3 no
C44 . C43 . C48 . 116.4(4) yes
C44 . C43 . B2 . 119.9(4) yes
C48 . C43 . B2 . 123.4(4) yes
C43 . C44 . C45 . 121.3(5) yes
C43 . C44 . H441 . 119.4 no
C45 . C44 . H441 . 119.3 no
Cl8 . C45 . C44 . 119.9(4) yes
Cl8 . C45 . C46 . 118.2(4) yes
C44 . C45 . C46 . 121.9(5) yes
C45 . C46 . C47 . 116.7(5) yes
C45 . C46 . H461 . 121.5 no
C47 . C46 . H461 . 121.8 no
Cl7 . C47 . C46 . 117.8(4) yes
Cl7 . C47 . C48 . 119.3(4) yes
C46 . C47 . C48 . 122.9(5) yes
C43 . C48 . C47 . 120.8(5) yes
C43 . C48 . H481 . 119.5 no
C47 . C48 . H481 . 119.6 no
C50 . C49 . C54 . 116.9(4) yes
C50 . C49 . B2 . 120.3(4) yes
C54 . C49 . B2 . 122.4(4) yes
C49 . C50 . C51 . 120.7(5) yes
C49 . C50 . H501 . 119.6 no
C51 . C50 . H501 . 119.6 no
Cl6 . C51 . C50 . 119.2(4) yes
Cl6 . C51 . C52 . 118.1(4) yes
C50 . C51 . C52 . 122.8(5) yes
C51 . C52 . C53 . 116.4(5) yes
C51 . C52 . H521 . 121.9 no
C53 . C52 . H521 . 121.7 no
Cl5 . C53 . C52 . 118.6(4) yes
Cl5 . C53 . C54 . 119.2(4) yes
C52 . C53 . C54 . 122.2(5) yes
C49 . C54 . C53 . 121.0(5) yes
C49 . C54 . H541 . 119.6 no
C53 . C54 . H541 . 119.5 no
C56 . C55 . C60 . 116.1(4) yes
C56 . C55 . B2 . 122.0(4) yes
C60 . C55 . B2 . 121.4(4) yes
C55 . C56 . C57 . 120.5(5) yes
C55 . C56 . H561 . 119.6 no
C57 . C56 . H561 . 119.8 no
Cl4 . C57 . C56 . 119.2(4) yes
Cl4 . C57 . C58 . 117.5(4) yes
C56 . C57 . C58 . 123.2(5) yes
C57 . C58 . C59 . 116.7(5) yes
C57 . C58 . H581 . 121.8 no
C59 . C58 . H581 . 121.5 no
Cl3 . C59 . C58 . 118.4(4) yes
Cl3 . C59 . C60 . 119.7(4) yes
C58 . C59 . C60 . 121.9(5) yes
C55 . C60 . C59 . 121.5(5) yes
C55 . C60 . H601 . 119.2 no
C59 . C60 . H601 . 119.3 no
F10 . C70 . C71 . 118.8(8) yes
F10 . C70 . C75 . 119.2(8) yes
C71 . C70 . C75 . 122.0(7) yes
F11 . C71 . C70 . 119.0(7) yes
F11 . C71 . C72 . 120.4(7) yes
C70 . C71 . C72 . 120.6(7) yes
C71 . C72 . C73 . 118.9(7) yes
C71 . C72 . H721 . 119.9 no
C73 . C72 . H721 . 121.1 no
C72 . C73 . C74 . 119.5(8) yes
C72 . C73 . H731 . 120.2 no
C74 . C73 . H731 . 120.3 no
C73 . C74 . C75 . 121.7(8) yes
C73 . C74 . H741 . 119.7 no
C75 . C74 . H741 . 118.6 no
C70 . C75 . C74 . 117.1(8) yes
C70 . C75 . H751 . 120.5 no
C74 . C75 . H751 . 122.3 no
F3 . C90 . C91 . 119.96(4) yes
F3 . C90 . C95 . 120.04(4) yes
C91 . C90 . C95 . 119.99(3) yes
F3 . C90 . H901 . 6.5 no
C91 . C90 . H901 . 116.5 no
C95 . C90 . H901 . 123.1 no
C90 . C91 . F2 . 123.2(7) yes
C90 . C91 . C92 . 120.00(3) yes
F2 . C91 . C92 . 116.7(7) yes
C91 . C92 . F1 . 119.95(4) yes
C91 . C92 . C93 . 119.99(3) yes
F1 . C92 . C93 . 120.06(4) yes
C91 . C92 . H921 . 121.3 no
F1 . C92 . H921 . 1.7 no
C93 . C92 . H921 . 118.7 no
C92 . C93 . C94 . 119.98(3) yes
C92 . C93 . H931 . 120.9 no
C94 . C93 . H931 . 119.0 no
C93 . C94 . C95 . 119.98(3) yes
C93 . C94 . H941 . 121.6 no
C95 . C94 . H941 . 118.0 no
C90 . C95 . C94 . 119.98(3) yes
C90 . C95 . H951 . 116.6 no
C94 . C95 . H951 . 123.0 no
P2 . Ir1 . P1 . 159.52(4) yes
P2 . Ir1 . B1 . 95.53(15) yes
P1 . Ir1 . B1 . 104.83(15) yes
P2 . Ir1 . H4 . 91.3 no
P1 . Ir1 . H4 . 106.9 no
B1 . Ir1 . H4 . 33.3 no
P2 . Ir1 . H3 . 95.7 no
P1 . Ir1 . H3 . 100.9 no
B1 . Ir1 . H3 . 29.4 no
H4 . Ir1 . H3 . 62.7 no
P2 . Ir1 . H2 . 84.3 no
P1 . Ir1 . H2 . 79.1 no
B1 . Ir1 . H2 . 150.6 no
H4 . Ir1 . H2 . 117.3 no
H3 . Ir1 . H2 . 180.0 no
P2 . Ir1 . H1 . 88.7 no
P1 . Ir1 . H1 . 73.1 no
B1 . Ir1 . H1 . 146.7 no
H4 . Ir1 . H1 . 180.0 no
H3 . Ir1 . H1 . 117.3 no
H2 . Ir1 . H1 . 62.7 no
C19 . P2 . C31 . 105.4(2) yes
C19 . P2 . C25 . 105.5(2) yes
C31 . P2 . C25 . 103.4(2) yes
C19 . P2 . Ir1 . 113.90(17) yes
C31 . P2 . Ir1 . 114.50(16) yes
C25 . P2 . Ir1 . 113.09(16) yes
C7 . P1 . C13 . 109.2(2) yes
C7 . P1 . C1 . 102.2(2) yes
C13 . P1 . C1 . 105.5(2) yes
C7 . P1 . Ir1 . 108.71(18) yes
C13 . P1 . Ir1 . 115.95(18) yes
C1 . P1 . Ir1 . 114.37(16) yes
Ir1 . B1 . N1 . 127.0(3) yes
Ir1 . B1 . H5 . 124.5 no
N1 . B1 . H5 . 108.4 no
Ir1 . B1 . H4 . 60.8 no
N1 . B1 . H4 . 110.9 no
H5 . B1 . H4 . 105.6 no
Ir1 . B1 . H3 . 63.1 no
N1 . B1 . H3 . 105.0 no
H5 . B1 . H3 . 102.0 no
H4 . B1 . H3 . 123.8 no
B1 . N1 . H7 . 116.6 no
B1 . N1 . H8 . 103.3 no
H7 . N1 . H8 . 95.7 no
B1 . N1 . H6 . 112.4 no
H7 . N1 . H6 . 107.9 no
H8 . N1 . H6 . 120.3 no
C43 . B2 . C49 . 112.9(4) yes
C43 . B2 . C37 . 103.8(4) yes
C49 . B2 . C37 . 111.2(4) yes
C43 . B2 . C55 . 112.5(4) yes
C49 . B2 . C55 . 102.9(4) yes
C37 . B2 . C55 . 113.8(4) yes
B1 . H4 . Ir1 . 85.9 no
B1 . H3 . Ir1 . 87.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H8 . C2 . 150.36(16) 0.910 2.580 3.401(9) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 08/11/13 at 14:25:09
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  22,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE C   (   4,X'S) H   (  42,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  52,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (   9,X'S) H   (  92,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 102,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
RIDE C   (  12,X'S) H   ( 122,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 162,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 172,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  21,X'S) H   ( 212,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 222,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  24,X'S) H   ( 242,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 262,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 272,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 292,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 332,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 342,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) 
RIDE IR  (   1,X'S) H   (   2,X'S) H   (   1,X'S) 
RIDE B   (   1,X'S) H   (   5,X'S) H   (   4,X'S) H   (   3,X'S) 
RIDE N   (   1,X'S) H   (   7,X'S) H   (   8,X'S) H   (   6,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 08/11/13 at 14:25:09
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
SAME C(90) C(91) C(92) C(93) C(94) C(95) AND 
CONT C(91) C(92) C(93) C(94) C(95) C(90) AND 
CONT C(92) C(93) C(94) C(95) C(90) C(91) AND 
CONT C(93) C(94) C(95) C(90) C(91) C(92) AND 
CONT C(94) C(95) C(90) C(91) C(92) C(93) AND 
CONT C(95) C(90) C(91) C(92) C(93) C(94) 
SAME F(1) C(92) C(91) C(90) F(3) AND 
CONT F(3) C(90) C(91) C(92) F(1) 
SAME F(1) C(92) C(93) C(94) C(95) C(90) F(3) AND 
CONT F(3) C(90) C(95) C(94) C(93) C(92) F(1) 
SAME F(1) C(92) C(91) C(90) C(95) AND 
CONT F(1) C(92) C(93) C(94) C(95) 
SAME F(3) C(90) C(91) C(92) C(93) AND 
CONT F(3) C(90) C(95) C(94) C(93) 
DELU 0.015 C(90) C(91) C(92) C(93) C(94) C(95) F(3) AND 
CONT C(91) C(92) C(93) C(94) C(95) C(90) F(3) AND 
CONT C(92) C(93) C(94) C(95) C(90) C(91) F(3) AND 
CONT C(93) C(94) C(95) C(90) C(91) C(92) F(3) AND 
CONT C(94) C(95) C(90) C(91) C(92) C(93) F(3) AND 
CONT C(95) C(90) C(91) C(92) C(93) C(04) F(3) 
SIMU 0.015 C(90) C(91) C(92) C(93) C(94) C(95) F(3) AND 
CONT C(91) C(92) C(93) C(94) C(95) C(90) F(3) AND 
CONT C(92) C(93) C(94) C(95) C(90) C(91) F(3) AND 
CONT C(93) C(94) C(95) C(90) C(91) C(92) F(3) AND 
CONT C(94) C(95) C(90) C(91) C(92) C(93) F(3) AND 
CONT C(95) C(90) C(91) C(92) C(93) C(04) F(3) 
DELU 0.015 C(90) C(91) C(92) C(93) C(94) C(95) F(2) AND 
CONT C(91) C(92) C(93) C(94) C(95) C(90) F(2) AND 
CONT C(92) C(93) C(94) C(95) C(90) C(91) F(2) AND 
CONT C(93) C(94) C(95) C(90) C(91) C(92) F(2) AND 
CONT C(94) C(95) C(90) C(91) C(92) C(93) F(2) AND 
CONT C(95) C(90) C(91) C(92) C(93) C(04) F(2) 
SIMU 0.015 C(90) C(91) C(92) C(93) C(94) C(95) F(2) AND 
CONT C(91) C(92) C(93) C(94) C(95) C(90) F(2) AND 
CONT C(92) C(93) C(94) C(95) C(90) C(91) F(2) AND 
CONT C(93) C(94) C(95) C(90) C(91) C(92) F(2) AND 
CONT C(94) C(95) C(90) C(91) C(92) C(93) F(2) AND 
CONT C(95) C(90) C(91) C(92) C(93) C(04) F(2) 
DELU 0.015 C(90) C(91) C(92) C(93) C(94) C(95) F(1) AND 
CONT C(91) C(92) C(93) C(94) C(95) C(90) F(1) AND 
CONT C(92) C(93) C(94) C(95) C(90) C(91) F(1) AND 
CONT C(93) C(94) C(95) C(90) C(91) C(92) F(1) AND 
CONT C(94) C(95) C(90) C(91) C(92) C(93) F(1) AND 
CONT C(95) C(90) C(91) C(92) C(93) C(04) F(1) 
SIMU 0.015 C(90) C(91) C(92) C(93) C(94) C(95) F(1) AND 
CONT C(91) C(92) C(93) C(94) C(95) C(90) F(1) AND 
CONT C(92) C(93) C(94) C(95) C(90) C(91) F(1) AND 
CONT C(93) C(94) C(95) C(90) C(91) C(92) F(1) AND 
CONT C(94) C(95) C(90) C(91) C(92) C(93) F(1) AND 
CONT C(95) C(90) C(91) C(92) C(93) C(04) F(1) 
PLANAR 0.010000  F(1) F(2) F(3) C(90) C(91) C(92) C(93) C(94) C(95) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 419 39 ' '
2 0.000 0.000 0.500 173 17 ' '
3 0.000 0.500 0.500 419 39 ' '
4 0.000 0.500 1.000 173 17 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 971346'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Borohydride

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         
'C72 H140 B Ir2 P4, C32 H12 B F24, C6 H5 F, 0.5(C5H12)'
_chemical_formula_sum            'C112.5 H163 B2 F25 Ir2 P4'
_chemical_formula_weight         2484.26

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 2 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, -y, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   16.435(3)
_cell_length_b                   17.300(4)
_cell_length_c                   20.951(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5957(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7431
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            'very pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2532
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            13594
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         5.10
_diffrn_reflns_theta_max         27.49
_reflns_number_total             13594
_reflns_number_gt                11445
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'

_refine_special_details          
; 
 The cation contains a borohydride molcule and each iridium centre has 2
 hydride ligands which have been detected by other characterisation 
 techniques. The hydrogen atoms were located in the difference map and 
 fixed in position using the DFIX (B-H distances fixed to 1.15 Ang, 
 Ir-Hydride distances fixed to 1.70 Ang and Ir-HB distances fixed to 
 1.40 Ang) and DANG (hydrogen atoms in the borohydride molecule fixed to
 1.88 Ang apart) commands. However, although the positions of these 
 hydrogen atoms appear reasonable, due to the close proximity to a 
 large Iridium centre the positions of these hydrogen atoms are likely to
 be quite inaccurate and so we will not discuss them in any detail.

 One of the CF3 groups of the [BArF4] anion was modelled as being 
 disordered over 2 sites and the occupancy freely refined to give a 53:47
 ratio. The C-F distances of this disordered group were fixed to 1.32 Ang
 using the DFIX command and the F atoms described by the EADP command.

 A solvent fluorobenzene molecule was found to be disordered over 2 sites
 and modelled as 50:50 occupancy. The fluorine atoms were described by the
 EADP command.

 Squeeze was employed to remove a moleucle of highly disordered solvent 
 which was found to be a half occupancy pentane molecule (one of the 
 crystallisation solvents). This solvent of crystallisaion has been 
 included in the molecular formula for completeness. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0561P)²+10.9855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.527(6)
_refine_ls_number_reflns         13594
_refine_ls_number_parameters     654
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1 B 0.5000 0.8740(3) 0.5000 0.0229(10) Uani 1 2 d SD . .
H1A H 0.462(3) 0.8318(11) 0.532(2) 0.09(3) Uiso 1 1 d D . .
H1B H 0.454(2) 0.9164(11) 0.478(3) 0.12(3) Uiso 1 1 d D . .
Ir1 Ir 0.5000 0.748536(10) 0.5000 0.02451(6) Uani 1 2 d SD . .
P1 P 0.38998(7) 0.72275(6) 0.56728(5) 0.0265(2) Uani 1 1 d . . .
C1 C 0.3089(3) 0.6653(3) 0.5269(2) 0.0324(10) Uani 1 1 d . . .
H1C H 0.2615 0.6626 0.5568 0.039 Uiso 1 1 calc R . .
C2 C 0.2799(4) 0.7075(3) 0.4663(3) 0.0410(12) Uani 1 1 d . . .
H2A H 0.3249 0.7101 0.4350 0.049 Uiso 1 1 calc R . .
H2B H 0.2636 0.7609 0.4772 0.049 Uiso 1 1 calc R . .
C3 C 0.2070(4) 0.6642(3) 0.4367(3) 0.0489(14) Uani 1 1 d . . .
H3A H 0.1609 0.6645 0.4671 0.059 Uiso 1 1 calc R . .
H3B H 0.1895 0.6910 0.3973 0.059 Uiso 1 1 calc R . .
C4 C 0.2302(4) 0.5804(3) 0.4209(3) 0.0484(13) Uani 1 1 d . . .
H4A H 0.1820 0.5528 0.4042 0.058 Uiso 1 1 calc R . .
H4B H 0.2726 0.5801 0.3873 0.058 Uiso 1 1 calc R . .
C5 C 0.2617(4) 0.5393(3) 0.4792(3) 0.0480(15) Uani 1 1 d . . .
H5A H 0.2794 0.4866 0.4670 0.058 Uiso 1 1 calc R . .
H5B H 0.2170 0.5342 0.5106 0.058 Uiso 1 1 calc R . .
C6 C 0.3330(3) 0.5816(3) 0.5104(3) 0.0361(12) Uani 1 1 d . . .
H6A H 0.3801 0.5820 0.4809 0.043 Uiso 1 1 calc R . .
H6B H 0.3494 0.5540 0.5498 0.043 Uiso 1 1 calc R . .
C7 C 0.3313(3) 0.8067(3) 0.5987(3) 0.0354(10) Uani 1 1 d . . .
H7 H 0.3305 0.8455 0.5634 0.042 Uiso 1 1 calc R . .
C8 C 0.2409(3) 0.7930(3) 0.6166(3) 0.0418(12) Uani 1 1 d . . .
H8A H 0.2120 0.7689 0.5802 0.050 Uiso 1 1 calc R . .
H8B H 0.2375 0.7574 0.6535 0.050 Uiso 1 1 calc R . .
C9 C 0.2000(4) 0.8707(4) 0.6337(3) 0.0529(15) Uani 1 1 d . . .
H9A H 0.2000 0.9051 0.5959 0.063 Uiso 1 1 calc R . .
H9B H 0.1428 0.8616 0.6464 0.063 Uiso 1 1 calc R . .
C10 C 0.2455(4) 0.9094(4) 0.6881(3) 0.0519(15) Uani 1 1 d . . .
H10A H 0.2194 0.9595 0.6979 0.062 Uiso 1 1 calc R . .
H10B H 0.2418 0.8765 0.7266 0.062 Uiso 1 1 calc R . .
C11 C 0.3339(3) 0.9228(3) 0.6721(3) 0.0425(12) Uani 1 1 d . . .
H11A H 0.3619 0.9459 0.7093 0.051 Uiso 1 1 calc R . .
H11B H 0.3381 0.9594 0.6359 0.051 Uiso 1 1 calc R . .
C12 C 0.3747(3) 0.8465(3) 0.6543(2) 0.0333(10) Uani 1 1 d . . .
H12A H 0.3746 0.8117 0.6918 0.040 Uiso 1 1 calc R . .
H12B H 0.4321 0.8564 0.6424 0.040 Uiso 1 1 calc R . .
C13 C 0.4229(3) 0.6597(3) 0.6334(2) 0.0330(10) Uani 1 1 d . . .
H13 H 0.4419 0.6111 0.6123 0.040 Uiso 1 1 calc R . .
C14 C 0.3574(3) 0.6332(3) 0.6812(3) 0.0394(12) Uani 1 1 d . . .
H14A H 0.3384 0.6782 0.7063 0.047 Uiso 1 1 calc R . .
H14B H 0.3103 0.6120 0.6576 0.047 Uiso 1 1 calc R . .
C15 C 0.3910(4) 0.5717(3) 0.7264(3) 0.0511(14) Uani 1 1 d . . .
H15A H 0.3489 0.5582 0.7583 0.061 Uiso 1 1 calc R . .
H15B H 0.4040 0.5244 0.7018 0.061 Uiso 1 1 calc R . .
C16 C 0.4669(4) 0.5993(4) 0.7606(3) 0.0545(15) Uani 1 1 d . . .
H16A H 0.4889 0.5567 0.7870 0.065 Uiso 1 1 calc R . .
H16B H 0.4525 0.6425 0.7894 0.065 Uiso 1 1 calc R . .
C17 C 0.5320(4) 0.6261(4) 0.7138(3) 0.0511(14) Uani 1 1 d . . .
H17A H 0.5507 0.5818 0.6877 0.061 Uiso 1 1 calc R . .
H17B H 0.5794 0.6466 0.7376 0.061 Uiso 1 1 calc R . .
C18 C 0.4972(4) 0.6896(2) 0.6699(2) 0.0388(9) Uani 1 1 d . . .
H18A H 0.4813 0.7350 0.6960 0.047 Uiso 1 1 calc R . .
H18B H 0.5395 0.7063 0.6393 0.047 Uiso 1 1 calc R . .
Ir2 Ir 0.5000 0.998747(10) 0.5000 0.02625(6) Uani 1 2 d SD . .
P2 P 0.39701(7) 1.02820(7) 0.42735(5) 0.0283(2) Uani 1 1 d . . .
C19 C 0.3135(3) 1.0846(3) 0.4650(2) 0.0333(10) Uani 1 1 d . . .
H19 H 0.2711 1.0936 0.4315 0.040 Uiso 1 1 calc R . .
C20 C 0.2737(3) 1.0375(3) 0.5183(2) 0.0416(14) Uani 1 1 d . . .
H20A H 0.3144 1.0270 0.5520 0.050 Uiso 1 1 calc R . .
H20B H 0.2554 0.9872 0.5008 0.050 Uiso 1 1 calc R . .
C21 C 0.2009(3) 1.0796(3) 0.5476(3) 0.0467(13) Uani 1 1 d . . .
H21D H 0.1582 1.0866 0.5148 0.056 Uiso 1 1 calc R . .
H21E H 0.1778 1.0481 0.5826 0.056 Uiso 1 1 calc R . .
C22 C 0.2268(4) 1.1579(3) 0.5733(3) 0.0472(13) Uani 1 1 d . . .
H22A H 0.2664 1.1507 0.6084 0.057 Uiso 1 1 calc R . .
H22B H 0.1788 1.1853 0.5908 0.057 Uiso 1 1 calc R . .
C23 C 0.2656(4) 1.2070(3) 0.5200(3) 0.0457(14) Uani 1 1 d . . .
H23A H 0.2249 1.2172 0.4863 0.055 Uiso 1 1 calc R . .
H23B H 0.2835 1.2573 0.5377 0.055 Uiso 1 1 calc R . .
C24 C 0.3390(3) 1.1645(3) 0.4912(3) 0.0400(12) Uani 1 1 d . . .
H24A H 0.3813 1.1576 0.5244 0.048 Uiso 1 1 calc R . .
H24B H 0.3624 1.1959 0.4563 0.048 Uiso 1 1 calc R . .
C25 C 0.4390(3) 1.0961(3) 0.3675(2) 0.0388(11) Uani 1 1 d . . .
H25 H 0.4557 1.1423 0.3929 0.047 Uiso 1 1 calc R . .
C26 C 0.3815(4) 1.1278(3) 0.3174(3) 0.0433(13) Uani 1 1 d . . .
H26A H 0.3313 1.1469 0.3383 0.052 Uiso 1 1 calc R . .
H26B H 0.3662 1.0862 0.2874 0.052 Uiso 1 1 calc R . .
C27 C 0.4222(4) 1.1946(3) 0.2803(3) 0.0517(14) Uani 1 1 d . . .
H27A H 0.3852 1.2121 0.2459 0.062 Uiso 1 1 calc R . .
H27B H 0.4313 1.2387 0.3096 0.062 Uiso 1 1 calc R . .
C28 C 0.5042(5) 1.1701(4) 0.2507(2) 0.0601(14) Uani 1 1 d . . .
H28A H 0.4945 1.1313 0.2168 0.072 Uiso 1 1 calc R . .
H28B H 0.5308 1.2156 0.2311 0.072 Uiso 1 1 calc R . .
C29 C 0.5590(4) 1.1365(4) 0.3008(3) 0.0568(16) Uani 1 1 d . . .
H29A H 0.5734 1.1770 0.3322 0.068 Uiso 1 1 calc R . .
H29B H 0.6099 1.1181 0.2806 0.068 Uiso 1 1 calc R . .
C30 C 0.5175(3) 1.0691(3) 0.3353(3) 0.0491(15) Uani 1 1 d . . .
H30A H 0.5048 1.0277 0.3042 0.059 Uiso 1 1 calc R . .
H30B H 0.5548 1.0475 0.3678 0.059 Uiso 1 1 calc R . .
C31 C 0.3403(3) 0.9475(3) 0.3877(2) 0.0349(10) Uani 1 1 d . . .
H31 H 0.3323 0.9073 0.4214 0.042 Uiso 1 1 calc R . .
C32 C 0.3918(3) 0.9088(3) 0.3358(2) 0.0419(12) Uani 1 1 d . . .
H32A H 0.4459 0.8952 0.3533 0.050 Uiso 1 1 calc R . .
H32B H 0.4000 0.9453 0.2999 0.050 Uiso 1 1 calc R . .
C33 C 0.3493(4) 0.8352(3) 0.3112(3) 0.0479(13) Uani 1 1 d . . .
H33A H 0.3821 0.8122 0.2764 0.057 Uiso 1 1 calc R . .
H33B H 0.3458 0.7970 0.3463 0.057 Uiso 1 1 calc R . .
C34 C 0.2639(4) 0.8531(4) 0.2866(3) 0.0510(14) Uani 1 1 d . . .
H34A H 0.2675 0.8869 0.2486 0.061 Uiso 1 1 calc R . .
H34B H 0.2366 0.8045 0.2738 0.061 Uiso 1 1 calc R . .
C35 C 0.2148(4) 0.8927(5) 0.3378(4) 0.061(2) Uani 1 1 d . . .
H35A H 0.1604 0.9057 0.3206 0.073 Uiso 1 1 calc R . .
H35B H 0.2071 0.8566 0.3740 0.073 Uiso 1 1 calc R . .
C36 C 0.2548(3) 0.9653(3) 0.3618(3) 0.0419(12) Uani 1 1 d . . .
H36A H 0.2212 0.9884 0.3961 0.050 Uiso 1 1 calc R . .
H36B H 0.2589 1.0033 0.3266 0.050 Uiso 1 1 calc R . .
B200 B 1.0000 0.3758(3) 0.5000 0.0288(11) Uani 1 2 d S . .
C201 C 1.0567(3) 0.3231(3) 0.4518(2) 0.0300(9) Uani 1 1 d . . .
C202 C 1.1296(3) 0.3506(3) 0.4271(2) 0.0284(9) Uani 1 1 d . . .
H202 H 1.1501 0.3986 0.4423 0.034 Uiso 1 1 calc R . .
C203 C 1.1741(3) 0.3107(3) 0.3809(2) 0.0322(9) Uani 1 1 d . . .
C204 C 1.1458(3) 0.2400(3) 0.3570(2) 0.0357(10) Uani 1 1 d . . .
H204 H 1.1755 0.2125 0.3255 0.043 Uiso 1 1 calc R . .
C205 C 1.0739(3) 0.2117(3) 0.3806(2) 0.0315(9) Uani 1 1 d . . .
C206 C 1.0295(3) 0.2514(2) 0.4270(2) 0.0303(9) Uani 1 1 d . . .
H206 H 0.9800 0.2299 0.4422 0.036 Uiso 1 1 calc R . .
C207 C 1.2542(3) 0.3426(3) 0.3580(3) 0.0391(12) Uani 1 1 d . . .
C208 C 1.0418(4) 0.1379(3) 0.3545(3) 0.0400(12) Uani 1 1 d . . .
C209 C 0.9450(3) 0.4269(3) 0.4498(2) 0.0279(9) Uani 1 1 d . . .
C210 C 0.8775(3) 0.3942(3) 0.4205(2) 0.0337(10) Uani 1 1 d . . .
H210 H 0.8592 0.3449 0.4344 0.040 Uiso 1 1 calc R . .
C211 C 0.8357(3) 0.4314(3) 0.3713(2) 0.0356(10) Uani 1 1 d . . .
C212 C 0.8583(3) 0.5034(3) 0.3510(2) 0.0372(10) Uani 1 1 d . . .
H212 H 0.8284 0.5293 0.3186 0.045 Uiso 1 1 calc R . .
C213 C 0.9259(3) 0.5378(3) 0.3786(2) 0.0362(10) Uani 1 1 d . A .
C214 C 0.9690(3) 0.5000(3) 0.4274(2) 0.0332(9) Uani 1 1 d . . .
H214 H 1.0152 0.5244 0.4457 0.040 Uiso 1 1 calc R . .
C215 C 0.7609(4) 0.3948(4) 0.3428(3) 0.0523(18) Uani 1 1 d . . .
C216 C 0.9549(5) 0.6167(4) 0.3573(3) 0.0587(19) Uani 1 1 d D . .
F1 F 1.2536(3) 0.4192(2) 0.3518(2) 0.0676(10) Uani 1 1 d . . .
F2 F 1.3139(2) 0.3252(3) 0.3978(2) 0.0749(10) Uani 1 1 d . . .
F3 F 1.2755(2) 0.3145(2) 0.30105(19) 0.0670(8) Uani 1 1 d . . .
F4 F 1.0968(3) 0.0844(3) 0.3483(4) 0.136(2) Uani 1 1 d . . .
F5 F 1.0172(4) 0.1423(3) 0.2964(2) 0.0970(17) Uani 1 1 d . . .
F6 F 0.9816(4) 0.1070(3) 0.3872(3) 0.118(3) Uani 1 1 d . . .
F7 F 0.7741(3) 0.3178(3) 0.3334(3) 0.0973(18) Uani 1 1 d . . .
F8 F 0.6973(3) 0.3981(5) 0.3779(3) 0.130(3) Uani 1 1 d . . .
F9 F 0.7440(3) 0.4205(3) 0.2849(2) 0.0937(16) Uani 1 1 d . . .
F10A F 1.0297(6) 0.6221(5) 0.3506(5) 0.0676(10) Uani 0.527(4) 1 d PD A 1
F11A F 0.9072(4) 0.6467(5) 0.3129(4) 0.0749(10) Uani 0.527(4) 1 d PD A 1
F12A F 0.9321(5) 0.6680(4) 0.4076(4) 0.0670(8) Uani 0.527(4) 1 d PD A 1
F10B F 0.9701(5) 0.6138(4) 0.2941(4) 0.0676(10) Uani 0.473(4) 1 d PD A 2
F11B F 0.9029(5) 0.6713(6) 0.3633(5) 0.0749(10) Uani 0.473(4) 1 d PD A 2
F12B F 1.0197(5) 0.6446(5) 0.3860(4) 0.0670(8) Uani 0.473(4) 1 d PD A 2
F13A F 0.0000 0.7090(7) 0.5000 0.136(2) Uani 0.50 2 d SP B 1
C81A C 0.0000 0.7928(5) 0.5000 0.080(3) Uani 0.50 2 d SP . 1
C84A C 0.0000 0.9517(5) 0.5000 0.075(3) Uani 0.50 2 d SP . 1
H84A H 0.0000 1.0066 0.5000 0.090 Uiso 0.50 2 calc SPR . 1
F13B F 0.0000 1.0355(7) 0.5000 0.136(2) Uani 0.50 2 d SP C 2
C81B C 0.0000 0.7928(5) 0.5000 0.080(3) Uani 0.50 2 d SP . 2
H81B H 0.0000 0.7379 0.5000 0.096 Uiso 0.50 2 calc SPR . 2
C84B C 0.0000 0.9517(5) 0.5000 0.075(3) Uani 0.50 2 d SP . 2
C82 C 0.0250(7) 0.8308(5) 0.4486(4) 0.098(3) Uani 1 1 d . . .
H82 H 0.0436 0.8031 0.4123 0.118 Uiso 1 1 calc R . 1
C83 C 0.0237(6) 0.9134(5) 0.4480(5) 0.096(3) Uani 1 1 d . . .
H83 H 0.0397 0.9408 0.4107 0.115 Uiso 1 1 calc R D 1
H1 H 0.469(3) 0.6803(17) 0.4706(19) 0.028(12) Uiso 1 1 d D . .
H2 H 0.535(3) 1.0681(17) 0.476(2) 0.033(13) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
B1 Ir2 2.159(5) . ?
B1 Ir1 2.170(5) . ?
B1 H1A 1.170(19) . ?
B1 H1B 1.16(2) . ?
Ir1 P1 2.3357(11) . ?
Ir1 P1 2.3358(11) 2_656 ?
Ir1 H1A 1.71(2) . ?
Ir1 H1 1.428(19) . ?
P1 C13 1.844(5) . ?
P1 C7 1.864(5) . ?
P1 C1 1.865(5) . ?
C1 C6 1.540(7) . ?
C1 C2 1.541(7) . ?
C1 H1C 1.0000 . ?
C2 C3 1.542(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.535(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.505(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.529(7) . ?
C7 C8 1.552(7) . ?
C7 H7 1.0000 . ?
C8 C9 1.546(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.518(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.509(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.531(8) . ?
C13 C14 1.540(7) . ?
C13 H13 1.0000 . ?
C14 C15 1.529(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.515(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.524(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.543(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Ir2 P2 2.3327(11) 2_656 ?
Ir2 P2 2.3327(11) . ?
Ir2 H1B 1.68(2) . ?
Ir2 H2 1.423(19) . ?
P2 C25 1.851(5) . ?
P2 C19 1.860(5) . ?
P2 C31 1.873(5) . ?
C19 C20 1.529(7) . ?
C19 C24 1.545(7) . ?
C19 H19 1.0000 . ?
C20 C21 1.529(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.519(8) . ?
C21 H21D 0.9900 . ?
C21 H21E 0.9900 . ?
C22 C23 1.541(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.535(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(7) . ?
C25 C30 1.528(7) . ?
C25 H25 1.0000 . ?
C26 C27 1.545(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.542(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.501(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.531(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.533(7) . ?
C31 C36 1.537(6) . ?
C31 H31 1.0000 . ?
C32 C33 1.540(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.508(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.505(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
B200 C209 1.645(5) 2_756 ?
B200 C209 1.645(5) . ?
B200 C201 1.649(5) . ?
B200 C201 1.649(5) 2_756 ?
C201 C202 1.389(6) . ?
C201 C206 1.417(6) . ?
C202 C203 1.396(6) . ?
C202 H202 0.9500 . ?
C203 C204 1.399(7) . ?
C203 C207 1.506(7) . ?
C204 C205 1.371(7) . ?
C204 H204 0.9500 . ?
C205 C206 1.396(6) . ?
C205 C208 1.487(7) . ?
C206 H206 0.9500 . ?
C207 F2 1.324(7) . ?
C207 F1 1.331(7) . ?
C207 F3 1.335(6) . ?
C208 F5 1.283(7) . ?
C208 F4 1.301(7) . ?
C208 F6 1.316(7) . ?
C209 C210 1.387(7) . ?
C209 C214 1.406(6) . ?
C210 C211 1.398(6) . ?
C210 H210 0.9500 . ?
C211 C212 1.368(7) . ?
C211 C215 1.506(8) . ?
C212 C213 1.386(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.405(7) . ?
C213 C216 1.514(8) . ?
C214 H214 0.9500 . ?
C215 F8 1.279(8) . ?
C215 F9 1.322(8) . ?
C215 F7 1.364(9) . ?
C216 F10A 1.241(9) . ?
C216 F11B 1.279(10) . ?
C216 F12B 1.315(10) . ?
C216 F11A 1.321(9) . ?
C216 F10B 1.348(10) . ?
C216 F12A 1.429(9) . ?
F13A C81A 1.451(15) . ?
C81A C82 1.325(10) . ?
C81A C82 1.325(10) 2_556 ?
C84A C83 1.334(10) 2_556 ?
C84A C83 1.334(10) . ?
C84A H84A 0.9500 . ?
C82 C83 1.429(12) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?

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
Ir2 B1 Ir1 180.0 . . ?
Ir2 B1 H1A 128.6(10) . . ?
Ir1 B1 H1A 51.4(10) . . ?
Ir2 B1 H1B 50.5(10) . . ?
Ir1 B1 H1B 129.5(10) . . ?
H1A B1 H1B 106(3) . . ?
B1 Ir1 P1 101.01(3) . . ?
B1 Ir1 P1 101.01(3) . 2_656 ?
P1 Ir1 P1 157.98(5) . 2_656 ?
B1 Ir1 H1A 32.4(7) . . ?
P1 Ir1 H1A 68.9(8) . . ?
P1 Ir1 H1A 133.0(8) 2_656 . ?
B1 Ir1 H1 145.8(18) . . ?
P1 Ir1 H1 79.8(18) . . ?
P1 Ir1 H1 82.0(18) 2_656 . ?
H1A Ir1 H1 137(3) . . ?
C13 P1 C7 110.3(2) . . ?
C13 P1 C1 103.6(2) . . ?
C7 P1 C1 101.9(2) . . ?
C13 P1 Ir1 109.82(15) . . ?
C7 P1 Ir1 117.69(16) . . ?
C1 P1 Ir1 112.41(16) . . ?
C6 C1 C2 109.9(4) . . ?
C6 C1 P1 114.8(3) . . ?
C2 C1 P1 110.0(3) . . ?
C6 C1 H1C 107.3 . . ?
C2 C1 H1C 107.3 . . ?
P1 C1 H1C 107.3 . . ?
C1 C2 C3 110.0(4) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 110.7(5) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 110.9(5) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 112.6(5) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C1 110.4(4) . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C12 C7 C8 109.4(4) . . ?
C12 C7 P1 112.2(3) . . ?
C8 C7 P1 117.5(3) . . ?
C12 C7 H7 105.6 . . ?
C8 C7 H7 105.6 . . ?
P1 C7 H7 105.6 . . ?
C9 C8 C7 109.8(4) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 110.0(5) . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 112.1(5) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 110.1(4) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C7 111.7(4) . . ?
C11 C12 H12A 109.3 . . ?
C7 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C7 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C18 C13 C14 109.4(4) . . ?
C18 C13 P1 114.2(3) . . ?
C14 C13 P1 117.3(3) . . ?
C18 C13 H13 104.9 . . ?
C14 C13 H13 104.9 . . ?
P1 C13 H13 104.9 . . ?
C15 C14 C13 111.0(4) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.8(5) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 111.7(5) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 109.8(5) . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C13 C18 C17 110.7(4) . . ?
C13 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
B1 Ir2 P2 102.62(3) . 2_656 ?
B1 Ir2 P2 102.62(3) . . ?
P2 Ir2 P2 154.77(6) 2_656 . ?
B1 Ir2 H1B 32.1(7) . . ?
P2 Ir2 H1B 134.0(8) 2_656 . ?
P2 Ir2 H1B 71.0(8) . . ?
B1 Ir2 H2 147.5(19) . . ?
P2 Ir2 H2 75.5(19) 2_656 . ?
P2 Ir2 H2 83.2(19) . . ?
H1B Ir2 H2 143(3) . . ?
C25 P2 C19 103.3(2) . . ?
C25 P2 C31 111.0(2) . . ?
C19 P2 C31 102.2(2) . . ?
C25 P2 Ir2 108.06(17) . . ?
C19 P2 Ir2 111.94(16) . . ?
C31 P2 Ir2 119.20(15) . . ?
C20 C19 C24 109.5(4) . . ?
C20 C19 P2 110.2(3) . . ?
C24 C19 P2 114.8(3) . . ?
C20 C19 H19 107.4 . . ?
C24 C19 H19 107.4 . . ?
P2 C19 H19 107.4 . . ?
C19 C20 C21 111.9(4) . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 110.4(5) . . ?
C22 C21 H21D 109.6 . . ?
C20 C21 H21D 109.6 . . ?
C22 C21 H21E 109.6 . . ?
C20 C21 H21E 109.6 . . ?
H21D C21 H21E 108.1 . . ?
C21 C22 C23 110.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 110.3(4) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C19 110.8(4) . . ?
C23 C24 H24A 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C30 109.4(4) . . ?
C26 C25 P2 117.8(4) . . ?
C30 C25 P2 114.8(3) . . ?
C26 C25 H25 104.4 . . ?
C30 C25 H25 104.4 . . ?
P2 C25 H25 104.4 . . ?
C25 C26 C27 110.5(5) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 112.0(5) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 110.5(4) . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 110.9(6) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
C25 C30 C29 110.6(5) . . ?
C25 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C36 110.0(4) . . ?
C32 C31 P2 111.4(4) . . ?
C36 C31 P2 117.5(3) . . ?
C32 C31 H31 105.7 . . ?
C36 C31 H31 105.7 . . ?
P2 C31 H31 105.7 . . ?
C31 C32 C33 110.3(5) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 111.2(5) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.0(5) . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C34 112.6(6) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C31 110.5(5) . . ?
C35 C36 H36A 109.6 . . ?
C31 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C31 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C209 B200 C209 115.0(5) 2_756 . ?
C209 B200 C201 112.2(2) 2_756 . ?
C209 B200 C201 102.5(2) . . ?
C209 B200 C201 102.5(2) 2_756 2_756 ?
C209 B200 C201 112.2(2) . 2_756 ?
C201 B200 C201 113.0(5) . 2_756 ?
C202 C201 C206 115.8(4) . . ?
C202 C201 B200 121.8(4) . . ?
C206 C201 B200 122.0(4) . . ?
C201 C202 C203 122.7(4) . . ?
C201 C202 H202 118.7 . . ?
C203 C202 H202 118.7 . . ?
C202 C203 C204 120.4(4) . . ?
C202 C203 C207 119.8(4) . . ?
C204 C203 C207 119.8(4) . . ?
C205 C204 C203 118.0(4) . . ?
C205 C204 H204 121.0 . . ?
C203 C204 H204 121.0 . . ?
C204 C205 C206 121.7(4) . . ?
C204 C205 C208 118.7(5) . . ?
C206 C205 C208 119.5(4) . . ?
C205 C206 C201 121.4(4) . . ?
C205 C206 H206 119.3 . . ?
C201 C206 H206 119.3 . . ?
F2 C207 F1 107.1(5) . . ?
F2 C207 F3 106.6(5) . . ?
F1 C207 F3 106.2(5) . . ?
F2 C207 C203 111.3(4) . . ?
F1 C207 C203 113.0(5) . . ?
F3 C207 C203 112.3(5) . . ?
F5 C208 F4 99.6(6) . . ?
F5 C208 F6 106.3(6) . . ?
F4 C208 F6 106.5(6) . . ?
F5 C208 C205 114.2(5) . . ?
F4 C208 C205 113.6(5) . . ?
F6 C208 C205 115.1(5) . . ?
C210 C209 C214 116.3(4) . . ?
C210 C209 B200 120.2(4) . . ?
C214 C209 B200 122.9(4) . . ?
C209 C210 C211 122.1(5) . . ?
C209 C210 H210 118.9 . . ?
C211 C210 H210 118.9 . . ?
C212 C211 C210 121.0(5) . . ?
C212 C211 C215 118.8(5) . . ?
C210 C211 C215 120.0(5) . . ?
C211 C212 C213 118.6(4) . . ?
C211 C212 H212 120.7 . . ?
C213 C212 H212 120.7 . . ?
C212 C213 C214 120.6(5) . . ?
C212 C213 C216 121.0(5) . . ?
C214 C213 C216 118.4(5) . . ?
C213 C214 C209 121.3(5) . . ?
C213 C214 H214 119.3 . . ?
C209 C214 H214 119.3 . . ?
F8 C215 F9 109.9(6) . . ?
F8 C215 F7 104.9(7) . . ?
F9 C215 F7 103.2(6) . . ?
F8 C215 C211 114.9(6) . . ?
F9 C215 C211 113.2(5) . . ?
F7 C215 C211 109.8(5) . . ?
F10A C216 F11B 128.1(10) . . ?
F10A C216 F12B 38.8(6) . . ?
F11B C216 F12B 103.0(8) . . ?
F10A C216 F11A 118.6(9) . . ?
F11B C216 F11A 51.9(6) . . ?
F12B C216 F11A 131.1(8) . . ?
F10A C216 F10B 73.1(8) . . ?
F11B C216 F10B 104.3(7) . . ?
F12B C216 F10B 108.2(8) . . ?
F11A C216 F10B 55.6(6) . . ?
F10A C216 F12A 107.2(9) . . ?
F11B C216 F12A 45.1(5) . . ?
F12B C216 F12A 69.3(6) . . ?
F11A C216 F12A 96.9(7) . . ?
F10B C216 F12A 142.8(7) . . ?
F10A C216 C213 114.4(8) . . ?
F11B C216 C213 115.3(7) . . ?
F12B C216 C213 116.8(6) . . ?
F11A C216 C213 112.1(7) . . ?
F10B C216 C213 108.4(6) . . ?
F12A C216 C213 105.1(6) . . ?
C82 C81A C82 120.6(10) . 2_556 ?
C82 C81A F13A 119.7(5) . . ?
C82 C81A F13A 119.7(5) 2_556 . ?
C83 C84A C83 120.4(10) 2_556 . ?
C83 C84A H84A 119.8 2_556 . ?
C83 C84A H84A 119.8 . . ?
C81A C82 C83 119.9(8) . . ?
C81A C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C84A C83 C82 119.5(8) . . ?
C84A C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?

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
Ir2 B1 Ir1 P1 -38(81) . . . . ?
Ir2 B1 Ir1 P1 142(78) . . . 2_656 ?
B1 Ir1 P1 C13 -124.80(16) . . . . ?
P1 Ir1 P1 C13 55.20(16) 2_656 . . . ?
B1 Ir1 P1 C7 2.53(19) . . . . ?
P1 Ir1 P1 C7 -177.46(19) 2_656 . . . ?
B1 Ir1 P1 C1 120.48(18) . . . . ?
P1 Ir1 P1 C1 -59.51(18) 2_656 . . . ?
C13 P1 C1 C6 -50.5(4) . . . . ?
C7 P1 C1 C6 -165.1(4) . . . . ?
Ir1 P1 C1 C6 68.0(4) . . . . ?
C13 P1 C1 C2 -175.0(4) . . . . ?
C7 P1 C1 C2 70.4(4) . . . . ?
Ir1 P1 C1 C2 -56.6(4) . . . . ?
C6 C1 C2 C3 58.4(6) . . . . ?
P1 C1 C2 C3 -174.3(4) . . . . ?
C1 C2 C3 C4 -58.0(7) . . . . ?
C2 C3 C4 C5 56.0(7) . . . . ?
C3 C4 C5 C6 -55.3(7) . . . . ?
C4 C5 C6 C1 55.9(6) . . . . ?
C2 C1 C6 C5 -56.8(5) . . . . ?
P1 C1 C6 C5 178.6(4) . . . . ?
C13 P1 C7 C12 48.6(4) . . . . ?
C1 P1 C7 C12 158.1(3) . . . . ?
Ir1 P1 C7 C12 -78.5(4) . . . . ?
C13 P1 C7 C8 -79.5(4) . . . . ?
C1 P1 C7 C8 30.0(4) . . . . ?
Ir1 P1 C7 C8 153.4(3) . . . . ?
C12 C7 C8 C9 57.4(6) . . . . ?
P1 C7 C8 C9 -173.1(4) . . . . ?
C7 C8 C9 C10 -57.5(6) . . . . ?
C8 C9 C10 C11 57.8(7) . . . . ?
C9 C10 C11 C12 -56.8(7) . . . . ?
C10 C11 C12 C7 56.9(6) . . . . ?
C8 C7 C12 C11 -57.6(5) . . . . ?
P1 C7 C12 C11 170.2(3) . . . . ?
C7 P1 C13 C18 -78.5(4) . . . . ?
C1 P1 C13 C18 173.1(4) . . . . ?
Ir1 P1 C13 C18 52.8(4) . . . . ?
C7 P1 C13 C14 51.4(4) . . . . ?
C1 P1 C13 C14 -57.0(4) . . . . ?
Ir1 P1 C13 C14 -177.3(3) . . . . ?
C18 C13 C14 C15 -56.9(6) . . . . ?
P1 C13 C14 C15 171.0(4) . . . . ?
C13 C14 C15 C16 55.3(6) . . . . ?
C14 C15 C16 C17 -55.0(7) . . . . ?
C15 C16 C17 C18 56.0(7) . . . . ?
C14 C13 C18 C17 58.8(6) . . . . ?
P1 C13 C18 C17 -167.4(4) . . . . ?
C16 C17 C18 C13 -58.4(6) . . . . ?
Ir1 B1 Ir2 P2 138(83) . . . 2_656 ?
Ir1 B1 Ir2 P2 -42(80) . . . . ?
B1 Ir2 P2 C25 -127.62(17) . . . . ?
P2 Ir2 P2 C25 52.38(17) 2_656 . . . ?
B1 Ir2 P2 C19 119.29(17) . . . . ?
P2 Ir2 P2 C19 -60.71(17) 2_656 . . . ?
B1 Ir2 P2 C31 0.22(19) . . . . ?
P2 Ir2 P2 C31 -179.78(19) 2_656 . . . ?
C25 P2 C19 C20 -177.8(4) . . . . ?
C31 P2 C19 C20 66.9(4) . . . . ?
Ir2 P2 C19 C20 -61.8(4) . . . . ?
C25 P2 C19 C24 -53.6(4) . . . . ?
C31 P2 C19 C24 -168.9(4) . . . . ?
Ir2 P2 C19 C24 62.4(4) . . . . ?
C24 C19 C20 C21 56.6(6) . . . . ?
P2 C19 C20 C21 -176.2(4) . . . . ?
C19 C20 C21 C22 -57.6(6) . . . . ?
C20 C21 C22 C23 57.3(6) . . . . ?
C21 C22 C23 C24 -57.8(6) . . . . ?
C22 C23 C24 C19 57.6(7) . . . . ?
C20 C19 C24 C23 -56.6(6) . . . . ?
P2 C19 C24 C23 178.9(4) . . . . ?
C19 P2 C25 C26 -57.3(4) . . . . ?
C31 P2 C25 C26 51.5(5) . . . . ?
Ir2 P2 C25 C26 -176.1(4) . . . . ?
C19 P2 C25 C30 171.6(4) . . . . ?
C31 P2 C25 C30 -79.5(5) . . . . ?
Ir2 P2 C25 C30 52.9(4) . . . . ?
C30 C25 C26 C27 -57.5(6) . . . . ?
P2 C25 C26 C27 169.0(4) . . . . ?
C25 C26 C27 C28 55.0(7) . . . . ?
C26 C27 C28 C29 -53.7(7) . . . . ?
C27 C28 C29 C30 55.6(7) . . . . ?
C26 C25 C30 C29 60.1(6) . . . . ?
P2 C25 C30 C29 -164.9(4) . . . . ?
C28 C29 C30 C25 -59.7(7) . . . . ?
C25 P2 C31 C32 51.5(4) . . . . ?
C19 P2 C31 C32 161.1(4) . . . . ?
Ir2 P2 C31 C32 -74.9(4) . . . . ?
C25 P2 C31 C36 -76.7(4) . . . . ?
C19 P2 C31 C36 32.9(4) . . . . ?
Ir2 P2 C31 C36 156.9(3) . . . . ?
C36 C31 C32 C33 -56.6(6) . . . . ?
P2 C31 C32 C33 171.3(3) . . . . ?
C31 C32 C33 C34 56.5(6) . . . . ?
C32 C33 C34 C35 -55.6(7) . . . . ?
C33 C34 C35 C36 56.7(8) . . . . ?
C34 C35 C36 C31 -57.7(7) . . . . ?
C32 C31 C36 C35 57.0(6) . . . . ?
P2 C31 C36 C35 -174.2(5) . . . . ?
C209 B200 C201 C202 -38.1(5) 2_756 . . . ?
C209 B200 C201 C202 85.8(4) . . . . ?
C201 B200 C201 C202 -153.3(5) 2_756 . . . ?
C209 B200 C201 C206 149.7(4) 2_756 . . . ?
C209 B200 C201 C206 -86.4(5) . . . . ?
C201 B200 C201 C206 34.5(3) 2_756 . . . ?
C206 C201 C202 C203 -0.2(7) . . . . ?
B200 C201 C202 C203 -172.8(4) . . . . ?
C201 C202 C203 C204 0.3(7) . . . . ?
C201 C202 C203 C207 -177.8(4) . . . . ?
C202 C203 C204 C205 -0.3(7) . . . . ?
C207 C203 C204 C205 177.9(4) . . . . ?
C203 C204 C205 C206 0.0(7) . . . . ?
C203 C204 C205 C208 178.2(5) . . . . ?
C204 C205 C206 C201 0.1(7) . . . . ?
C208 C205 C206 C201 -178.1(5) . . . . ?
C202 C201 C206 C205 0.0(6) . . . . ?
B200 C201 C206 C205 172.6(4) . . . . ?
C202 C203 C207 F2 81.7(6) . . . . ?
C204 C203 C207 F2 -96.5(6) . . . . ?
C202 C203 C207 F1 -38.8(7) . . . . ?
C204 C203 C207 F1 143.0(5) . . . . ?
C202 C203 C207 F3 -158.8(4) . . . . ?
C204 C203 C207 F3 23.0(7) . . . . ?
C204 C205 C208 F5 -68.9(7) . . . . ?
C206 C205 C208 F5 109.4(6) . . . . ?
C204 C205 C208 F4 44.5(8) . . . . ?
C206 C205 C208 F4 -137.3(6) . . . . ?
C204 C205 C208 F6 167.7(5) . . . . ?
C206 C205 C208 F6 -14.0(7) . . . . ?
C209 B200 C209 C210 -158.5(4) 2_756 . . . ?
C201 B200 C209 C210 79.5(4) . . . . ?
C201 B200 C209 C210 -41.9(5) 2_756 . . . ?
C209 B200 C209 C214 30.8(3) 2_756 . . . ?
C201 B200 C209 C214 -91.2(5) . . . . ?
C201 B200 C209 C214 147.4(4) 2_756 . . . ?
C214 C209 C210 C211 0.2(7) . . . . ?
B200 C209 C210 C211 -171.0(4) . . . . ?
C209 C210 C211 C212 -1.9(7) . . . . ?
C209 C210 C211 C215 -177.6(5) . . . . ?
C210 C211 C212 C213 2.5(7) . . . . ?
C215 C211 C212 C213 178.2(5) . . . . ?
C211 C212 C213 C214 -1.4(7) . . . . ?
C211 C212 C213 C216 178.9(5) . . . . ?
C212 C213 C214 C209 -0.2(7) . . . . ?
C216 C213 C214 C209 179.5(5) . . . . ?
C210 C209 C214 C213 0.8(7) . . . . ?
B200 C209 C214 C213 171.8(4) . . . . ?
C212 C211 C215 F8 -101.5(7) . . . . ?
C210 C211 C215 F8 74.4(9) . . . . ?
C212 C211 C215 F9 26.0(9) . . . . ?
C210 C211 C215 F9 -158.2(6) . . . . ?
C212 C211 C215 F7 140.7(6) . . . . ?
C210 C211 C215 F7 -43.5(8) . . . . ?
C212 C213 C216 F10A -136.6(8) . . . . ?
C214 C213 C216 F10A 43.7(10) . . . . ?
C212 C213 C216 F11B 59.1(9) . . . . ?
C214 C213 C216 F11B -120.6(8) . . . . ?
C212 C213 C216 F12B -179.7(6) . . . . ?
C214 C213 C216 F12B 0.6(9) . . . . ?
C212 C213 C216 F11A 2.1(9) . . . . ?
C214 C213 C216 F11A -177.6(7) . . . . ?
C212 C213 C216 F10B -57.3(8) . . . . ?
C214 C213 C216 F10B 123.0(7) . . . . ?
C212 C213 C216 F12A 106.2(7) . . . . ?
C214 C213 C216 F12A -73.5(7) . . . . ?
C82 C81A C82 C83 -1.1(7) 2_556 . . . ?
F13A C81A C82 C83 178.9(7) . . . . ?
C83 C84A C83 C82 -1.1(7) 2_556 . . . ?
C81A C82 C83 C84A 2.3(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.096

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.624 0.000 234 18 0.5(C5H12)
2 0.071 -0.006 0.690 8 1 ' '
3 0.500 0.376 0.500 233 18 0.5(C5H12)
4 0.429 0.006 0.190 8 1 ' '
5 0.571 0.006 0.810 8 1 ' '
6 0.929 -0.006 0.310 8 1 ' '
_platon_squeeze_details          ?

_vrf_PLAT410_Borohydride         
; 
PROBLEM: Short Intra H...H Contact  H1     ..  H1      ..       1.60 Ang. 
RESPONSE: 
The hydrogen atoms H1, H2, H1A and H1B were detected in the difference 
map and restrained to appropriate positions using the DFIX command. 
However, due to the close proximity to a large iridium centre it is 
likely this positions are reasonably innaccurate and will not be discussed
in any detail.
See _refine_special_details. 
;

_vrf_PLAT331_Borohydride         
; 
PROBLEM: Small Average Phenyl   C-C Dist. C82    -C81A          1.36 Ang. 
RESPONSE: 
Bond length occurs in disordered fluorobenzene molecule.
See _refine_special_details. 
;

_vrf_CHEMW01_Borohydride         
; 
PROBLEM: The ratio of given/expected molecular weight as calculated
            from the _chemical_formula_sum lies outside
            the range 0.99 <> 1.01
RESPONSE: 
Squeeze was employed to remove a highly disordered half occupancy 
pentane molecule. This molecule has been included in the moiety and sum
formula for completeness, please ignore ths and any further related alerts
below.
;

_vrf_STRVA01_Borohydride         
; 
PROBLEM: Flack test results are ambiguous.
RESPONSE: 
The structure contains a roughly racemic mixture of enantiomers hence the 
Flack value of 0.527.
;

_vrf_PLAT041_Borohydride         
; 
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: 
See above.
;

_vrf_FORMU01_Borohydride         
; 
PROBLEM: There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
RESPONSE: 
See above.
;

_vrf_CELLZ01_Borohydride         
; 
PROBLEM: Difference between formula and atom_site contents detected.
RESPONSE: 
See above.
;
_database_code_depnum_ccdc_archive 'CCDC 971347'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Irtrimer



#--------------------------------- 
# [IrH2(PCy3)(trimer)][BArCl4]
#--------------------------------- 

_audit_creation_date             14-01-30
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'Compound X At 10:17 on 30/ 1'
_chemical_name_systematic        '[IrH2PCy3-trimer][BArCl]'
_chemical_melting_point          .


_refine_special_details          
; 


All H atoms were found on the Fourier map, except those on the
disordered pentane molecules, for which hydrogen atoms were added
in calculated positions.



;


_cell_length_a                   12.73770(10)
_cell_length_b                   12.84910(10)
_cell_length_c                   25.1406(2)
_cell_angle_alpha                99.5231(4)
_cell_angle_beta                 98.2550(3)
_cell_angle_gamma                95.4001(3)
_cell_volume                     3986.57(5)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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
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'
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'
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'
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'
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'
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'


_cell_formula_units_Z            2

# Given Formula = C70 H118 B4 Cl8 Ir1 N3 P2 
# Dc =      1.32 Fooo =   1644.00 Mu =     20.22 M =   1582.76
# Found Formula = C70 H118 B4 Cl8 Ir1 N3 P2 
# Dc =      1.32 FOOO =   1644.00 Mu =     20.22 M =   1582.76

_chemical_formula_sum            'C70 H118 B4 Cl8 Ir1 N3 P2'
_chemical_formula_moiety         
'C36 H82 B3 Ir1 N3 P2, C24 H12 B1 Cl8, 2(C5 H12)'
_chemical_compound_source        ?
_chemical_formula_weight         1582.76


_cell_measurement_reflns_used    15803
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_max          0.600

_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1644
_exptl_absorpt_coefficient_mu    2.022

# Sheldrick geometric approximatio 0.55 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.76735
_exptl_absorpt_correction_T_max  1
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            58065
_reflns_number_total             18071
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 29874 
# Number of reflections with Friedels Law is 18071 
# Theoretical number of reflections is about 18345 


_diffrn_reflns_theta_min         5.110
_diffrn_reflns_theta_max         27.515
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        25.314
_diffrn_measured_fraction_theta_full 0.986


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              32

_oxford_diffrn_Wilson_B_factor   1.63
_oxford_diffrn_Wilson_scale      19.97

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.01
_refine_diff_density_max         1.12


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         18071
_refine_ls_number_restraints     140
_refine_ls_number_parameters     1075
_oxford_refine_ls_R_factor_ref   0.0438
_refine_ls_wR_factor_ref         0.0795
_refine_ls_goodness_of_fit_ref   1.0098
_refine_ls_shift/su_max          0.0426278
_refine_ls_shift/su_mean         0.0006259


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        18071
_refine_ls_R_factor_all          0.0438
_refine_ls_wR_factor_all         0.0795

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                16128
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_gt          0.0763

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 8.77P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
H1 H 0.152(3) 0.548(3) 0.1568(17) 0.0500 1.0000 Uiso . . . . . .
H2 H 0.082(3) 0.652(3) 0.1397(17) 0.0500 1.0000 Uiso . . . . . .
H3 H 0.108(3) 0.574(3) 0.2539(17) 0.0500 1.0000 Uiso . . . . . .
H4 H 0.030(3) 0.695(3) 0.2318(17) 0.0500 1.0000 Uiso . . . . . .
H5 H -0.029(3) 0.612(3) 0.2801(17) 0.0500 1.0000 Uiso . . . . . .
H6 H 0.078(4) 0.772(4) 0.3341(18) 0.0500 1.0000 Uiso . . . . . .
H7 H 0.182(4) 0.749(3) 0.3176(17) 0.0500 1.0000 Uiso . . . . . .
H8 H 0.156(3) 0.581(3) 0.3621(17) 0.0500 1.0000 Uiso . . . . . .
H9 H 0.178(3) 0.704(3) 0.4082(17) 0.0500 1.0000 Uiso . . . . . .
H10 H -0.033(4) 0.602(3) 0.3625(19) 0.0500 1.0000 Uiso . . . . . .
H11 H -0.011(3) 0.698(4) 0.4022(18) 0.0500 1.0000 Uiso . . . . . .
H12 H 0.011(3) 0.477(3) 0.4185(17) 0.0500 1.0000 Uiso . . . . . .
H13 H -0.065(3) 0.578(3) 0.4557(17) 0.0500 1.0000 Uiso . . . . . .
H14 H 0.094(3) 0.556(3) 0.5079(18) 0.0500 1.0000 Uiso . . . . . .
H15 H 0.112(4) 0.663(4) 0.4952(18) 0.0500 1.0000 Uiso . . . . . .
H16 H 0.157(4) 0.584(4) 0.4717(19) 0.0500 1.0000 Uiso . . . . . .
B1 B 0.0490(3) 0.6484(3) 0.26998(14) 0.0264 1.0000 Uani . . . . . .
B2 B 0.1267(4) 0.6552(4) 0.37372(16) 0.0348 1.0000 Uani . . . . . .
B3 B 0.0049(4) 0.5596(3) 0.43583(17) 0.0378 1.0000 Uani . . . . . .
B4 B 0.2843(3) 0.8744(3) 0.59510(15) 0.0251 1.0000 Uani . . . . . .
Cl1 Cl 0.11351(7) 1.12640(8) 0.74313(4) 0.0422 1.0000 Uani . . . . . .
Cl2 Cl 0.47169(7) 0.95493(7) 0.80511(3) 0.0363 1.0000 Uani . . . . . .
Cl3 Cl 0.39997(8) 1.23241(7) 0.52356(4) 0.0404 1.0000 Uani . . . . . .
Cl4 Cl 0.69701(7) 0.99316(8) 0.59443(4) 0.0403 1.0000 Uani . . . . . .
Cl5 Cl 0.37968(9) 0.53294(9) 0.46922(4) 0.0564 1.0000 Uani . . . . . .
Cl6 Cl 0.25779(10) 0.50016(8) 0.66321(5) 0.0536 1.0000 Uani . . . . . .
Cl7 Cl -0.13207(8) 0.74907(10) 0.57768(5) 0.0567 1.0000 Uani . . . . . .
Cl8 Cl 0.01448(8) 0.90992(7) 0.41408(3) 0.0385 1.0000 Uani . . . . . .
C10 C -0.1712(2) 0.5403(2) 0.12996(12) 0.0225 1.0000 Uani . . . . . .
C11 C -0.1527(3) 0.6139(3) 0.08889(14) 0.0254 1.0000 Uani . . . . . .
C12 C -0.2533(3) 0.6624(3) 0.07036(14) 0.0287 1.0000 Uani . . . . . .
C13 C -0.2915(3) 0.7239(3) 0.11936(14) 0.0315 1.0000 Uani . . . . . .
C14 C -0.3148(3) 0.6514(3) 0.15943(15) 0.0338 1.0000 Uani . . . . . .
C15 C -0.2163(3) 0.5992(3) 0.17829(14) 0.0286 1.0000 Uani . . . . . .
C16 C -0.0878(3) 0.3971(2) 0.19919(13) 0.0256 1.0000 Uani . . . . . .
C17 C 0.0045(3) 0.3511(3) 0.23008(15) 0.0325 1.0000 Uani . . . . . .
C18 C -0.0348(4) 0.2956(3) 0.27415(16) 0.0392 1.0000 Uani . . . . . .
C19 C -0.1269(4) 0.2099(3) 0.25001(17) 0.0423 1.0000 Uani . . . . . .
C20 C -0.2178(3) 0.2529(3) 0.21777(17) 0.0410 1.0000 Uani . . . . . .
C21 C -0.1791(3) 0.3092(3) 0.17385(15) 0.0333 1.0000 Uani . . . . . .
C22 C -0.0174(3) 0.4038(3) 0.08974(12) 0.0238 1.0000 Uani . . . . . .
C23 C 0.0667(3) 0.3288(3) 0.10093(14) 0.0277 1.0000 Uani . . . . . .
C24 C 0.1080(3) 0.2854(3) 0.04853(16) 0.0371 1.0000 Uani . . . . . .
C25 C 0.0163(3) 0.2280(3) 0.00450(16) 0.0399 1.0000 Uani . . . . . .
C26 C -0.0722(3) 0.2977(3) -0.00515(14) 0.0349 1.0000 Uani . . . . . .
C27 C -0.1114(3) 0.3422(3) 0.04793(13) 0.0281 1.0000 Uani . . . . . .
C28 C 0.3089(2) 0.6908(3) 0.13062(13) 0.0239 1.0000 Uani . . . . . .
C29 C 0.3882(3) 0.7720(3) 0.11349(14) 0.0307 1.0000 Uani . . . . . .
C30 C 0.3977(3) 0.7358(3) 0.05341(15) 0.0384 1.0000 Uani . . . . . .
C31 C 0.4289(3) 0.6241(4) 0.04146(16) 0.0419 1.0000 Uani . . . . . .
C32 C 0.3583(3) 0.5444(3) 0.06310(15) 0.0362 1.0000 Uani . . . . . .
C33 C 0.3515(3) 0.5822(3) 0.12368(14) 0.0284 1.0000 Uani . . . . . .
C34 C 0.3604(2) 0.7294(2) 0.25473(12) 0.0234 1.0000 Uani . . . . . .
C35 C 0.4683(3) 0.7892(3) 0.25159(14) 0.0283 1.0000 Uani . . . . . .
C36 C 0.5453(3) 0.7993(3) 0.30519(15) 0.0336 1.0000 Uani . . . . . .
C37 C 0.5586(3) 0.6919(3) 0.32068(16) 0.0401 1.0000 Uani . . . . . .
C38 C 0.4514(3) 0.6316(3) 0.32365(16) 0.0399 1.0000 Uani . . . . . .
C39 C 0.3739(3) 0.6205(3) 0.26978(16) 0.0363 1.0000 Uani . . . . . .
C40 C 0.2382(3) 0.8695(2) 0.19845(13) 0.0234 1.0000 Uani . . . . . .
C41 C 0.2026(3) 0.9203(3) 0.25140(15) 0.0340 1.0000 Uani . . . . . .
C42 C 0.1948(4) 1.0394(3) 0.25290(18) 0.0487 1.0000 Uani . . . . . .
C43 C 0.1206(4) 1.0578(3) 0.2039(2) 0.0498 1.0000 Uani . . . . . .
C44 C 0.1543(4) 1.0066(3) 0.15084(18) 0.0424 1.0000 Uani . . . . . .
C45 C 0.1606(3) 0.8876(3) 0.14917(15) 0.0321 1.0000 Uani . . . . . .
C46 C 0.2841(2) 0.9296(2) 0.65911(12) 0.0225 1.0000 Uani . . . . . .
C47 C 0.2084(2) 0.9964(2) 0.67379(13) 0.0235 1.0000 Uani . . . . . .
C48 C 0.2132(3) 1.0468(2) 0.72719(13) 0.0259 1.0000 Uani . . . . . .
C49 C 0.2932(3) 1.0359(3) 0.76884(13) 0.0280 1.0000 Uani . . . . . .
C50 C 0.3686(3) 0.9711(2) 0.75388(13) 0.0256 1.0000 Uani . . . . . .
C51 C 0.3657(3) 0.9193(3) 0.70108(13) 0.0252 1.0000 Uani . . . . . .
C52 C 0.3758(3) 0.9533(3) 0.57662(12) 0.0251 1.0000 Uani . . . . . .
C53 C 0.3526(3) 1.0471(3) 0.55799(13) 0.0267 1.0000 Uani . . . . . .
C54 C 0.4333(3) 1.1189(3) 0.54874(13) 0.0295 1.0000 Uani . . . . . .
C55 C 0.5400(3) 1.1041(3) 0.55937(13) 0.0311 1.0000 Uani . . . . . .
C56 C 0.5625(3) 1.0129(3) 0.57877(13) 0.0298 1.0000 Uani . . . . . .
C57 C 0.4838(3) 0.9382(3) 0.58648(13) 0.0267 1.0000 Uani . . . . . .
C58 C 0.3108(3) 0.7511(3) 0.58933(13) 0.0272 1.0000 Uani . . . . . .
C59 C 0.3458(3) 0.7013(3) 0.54234(15) 0.0315 1.0000 Uani . . . . . .
C60 C 0.3505(3) 0.5921(3) 0.53243(16) 0.0388 1.0000 Uani . . . . . .
C61 C 0.3259(3) 0.5285(3) 0.56898(17) 0.0418 1.0000 Uani . . . . . .
C62 C 0.2931(3) 0.5778(3) 0.61592(16) 0.0385 1.0000 Uani . . . . . .
C63 C 0.2853(3) 0.6857(3) 0.62612(15) 0.0324 1.0000 Uani . . . . . .
C64 C 0.1642(2) 0.8635(2) 0.55924(12) 0.0239 1.0000 Uani . . . . . .
C65 C 0.1427(3) 0.8883(3) 0.50688(13) 0.0273 1.0000 Uani . . . . . .
C66 C 0.0382(3) 0.8732(3) 0.47861(13) 0.0308 1.0000 Uani . . . . . .
C67 C -0.0477(3) 0.8311(3) 0.49887(15) 0.0349 1.0000 Uani . . . . . .
C68 C -0.0266(3) 0.8035(3) 0.55013(15) 0.0341 1.0000 Uani . . . . . .
C69 C 0.0764(3) 0.8184(3) 0.57950(14) 0.0302 1.0000 Uani . . . . . .
C71 C 0.5134(9) 0.8383(10) -0.0655(3) 0.2037 1.0000 Uani D . . . . .
C72 C 0.6169(8) 0.9233(8) -0.0498(3) 0.1758 1.0000 Uani D . . . . .
C73 C 0.6644(7) 0.9291(7) 0.0064(3) 0.1615 1.0000 Uani D . . . . .
C74 C 0.7629(7) 1.0012(7) 0.0181(3) 0.1689 1.0000 Uani D . . . . .
C75 C 0.8178(7) 1.0123(6) 0.0818(4) 0.1635 1.0000 Uani D . . . . .
C81 C 0.3725(9) 0.3124(6) 0.3454(4) 0.1651 1.0000 Uani D . . . . .
C82 C 0.3165(7) 0.3292(6) 0.2894(4) 0.1829 1.0000 Uani D . . . . .
C83 C 0.4259(7) 0.3257(6) 0.2627(3) 0.1910 1.0000 Uani D . . . . .
C84 C 0.3704(9) 0.3279(9) 0.2011(4) 0.2334 1.0000 Uani D . . . . .
C85 C 0.4780(12) 0.3518(9) 0.1821(4) 0.2336 1.0000 Uani D . . . . .
Ir1 Ir 0.097916(9) 0.614374(9) 0.189114(5) 0.0176 1.0000 Uani . . . . . .
P2 P 0.25444(6) 0.72682(6) 0.19554(3) 0.0194 1.0000 Uani . . . . . .
P1 P -0.04624(6) 0.48588(6) 0.15314(3) 0.0196 1.0000 Uani . . . . . .
N1 N 0.1111(3) 0.7182(2) 0.32383(11) 0.0307 1.0000 Uani . . . . . .
N2 N 0.0131(3) 0.6313(3) 0.39102(12) 0.0337 1.0000 Uani . . . . . .
N3 N 0.1049(3) 0.5969(3) 0.48206(15) 0.0429 1.0000 Uani . . . . . .
H101 H -0.229(3) 0.486(3) 0.1111(14) 0.0269 1.0000 Uiso . . . . . .
H111 H -0.101(3) 0.670(3) 0.1073(15) 0.0309 1.0000 Uiso . . . . . .
H112 H -0.130(3) 0.575(3) 0.0562(15) 0.0309 1.0000 Uiso . . . . . .
H121 H -0.238(3) 0.710(3) 0.0440(15) 0.0356 1.0000 Uiso . . . . . .
H122 H -0.310(3) 0.610(3) 0.0510(15) 0.0356 1.0000 Uiso . . . . . .
H131 H -0.351(3) 0.760(3) 0.1110(15) 0.0383 1.0000 Uiso . . . . . .
H132 H -0.237(3) 0.783(3) 0.1393(16) 0.0383 1.0000 Uiso . . . . . .
H141 H -0.336(3) 0.688(3) 0.1898(16) 0.0405 1.0000 Uiso . . . . . .
H142 H -0.378(3) 0.594(3) 0.1411(16) 0.0405 1.0000 Uiso . . . . . .
H152 H -0.162(3) 0.651(3) 0.1999(15) 0.0348 1.0000 Uiso . . . . . .
H151 H -0.233(3) 0.547(3) 0.2008(15) 0.0348 1.0000 Uiso . . . . . .
H161 H -0.110(3) 0.444(3) 0.2260(15) 0.0299 1.0000 Uiso . . . . . .
H172 H 0.059(3) 0.400(3) 0.2451(16) 0.0398 1.0000 Uiso . . . . . .
H171 H 0.029(3) 0.294(3) 0.2022(16) 0.0398 1.0000 Uiso . . . . . .
H182 H -0.059(3) 0.348(3) 0.3037(17) 0.0477 1.0000 Uiso . . . . . .
H181 H 0.023(3) 0.268(3) 0.2923(17) 0.0477 1.0000 Uiso . . . . . .
H191 H -0.155(3) 0.178(3) 0.2779(18) 0.0499 1.0000 Uiso . . . . . .
H192 H -0.100(3) 0.154(3) 0.2251(18) 0.0499 1.0000 Uiso . . . . . .
H201 H -0.251(3) 0.299(3) 0.2419(18) 0.0500 1.0000 Uiso . . . . . .
H202 H -0.280(4) 0.199(4) 0.2005(17) 0.0500 1.0000 Uiso . . . . . .
H211 H -0.238(3) 0.338(3) 0.1534(16) 0.0412 1.0000 Uiso . . . . . .
H212 H -0.157(3) 0.253(3) 0.1428(16) 0.0412 1.0000 Uiso . . . . . .
H221 H 0.014(3) 0.456(3) 0.0737(14) 0.0284 1.0000 Uiso . . . . . .
H232 H 0.123(3) 0.361(3) 0.1263(16) 0.0343 1.0000 Uiso . . . . . .
H231 H 0.034(3) 0.267(3) 0.1165(15) 0.0343 1.0000 Uiso . . . . . .
H241 H 0.142(3) 0.339(3) 0.0354(17) 0.0460 1.0000 Uiso . . . . . .
H242 H 0.163(3) 0.240(3) 0.0580(16) 0.0460 1.0000 Uiso . . . . . .
H252 H 0.044(3) 0.205(3) -0.0290(18) 0.0487 1.0000 Uiso . . . . . .
H251 H -0.016(3) 0.165(3) 0.0156(17) 0.0487 1.0000 Uiso . . . . . .
H262 H -0.049(3) 0.359(3) -0.0233(16) 0.0428 1.0000 Uiso . . . . . .
H261 H -0.134(3) 0.252(3) -0.0306(16) 0.0428 1.0000 Uiso . . . . . .
H271 H -0.164(3) 0.387(3) 0.0405(15) 0.0346 1.0000 Uiso . . . . . .
H272 H -0.145(3) 0.284(3) 0.0639(15) 0.0346 1.0000 Uiso . . . . . .
H281 H 0.245(3) 0.683(3) 0.1032(14) 0.0284 1.0000 Uiso . . . . . .
H291 H 0.366(3) 0.840(3) 0.1188(15) 0.0378 1.0000 Uiso . . . . . .
H292 H 0.460(3) 0.779(3) 0.1350(16) 0.0378 1.0000 Uiso . . . . . .
H301 H 0.446(3) 0.783(3) 0.0431(17) 0.0459 1.0000 Uiso . . . . . .
H302 H 0.330(4) 0.738(3) 0.0316(17) 0.0459 1.0000 Uiso . . . . . .
H312 H 0.501(4) 0.622(3) 0.0584(17) 0.0499 1.0000 Uiso . . . . . .
H311 H 0.427(3) 0.604(3) 0.0009(18) 0.0499 1.0000 Uiso . . . . . .
H321 H 0.286(3) 0.534(3) 0.0405(17) 0.0442 1.0000 Uiso . . . . . .
H322 H 0.384(3) 0.477(3) 0.0590(16) 0.0442 1.0000 Uiso . . . . . .
H332 H 0.420(3) 0.588(3) 0.1439(15) 0.0343 1.0000 Uiso . . . . . .
H331 H 0.303(3) 0.528(3) 0.1360(15) 0.0343 1.0000 Uiso . . . . . .
H341 H 0.330(3) 0.772(3) 0.2876(14) 0.0282 1.0000 Uiso . . . . . .
H351 H 0.458(3) 0.862(3) 0.2429(15) 0.0347 1.0000 Uiso . . . . . .
H352 H 0.497(3) 0.751(3) 0.2224(16) 0.0347 1.0000 Uiso . . . . . .
H362 H 0.612(3) 0.836(3) 0.3010(16) 0.0414 1.0000 Uiso . . . . . .
H361 H 0.520(3) 0.843(3) 0.3349(17) 0.0414 1.0000 Uiso . . . . . .
H371 H 0.606(3) 0.693(3) 0.3533(18) 0.0466 1.0000 Uiso . . . . . .
H372 H 0.591(3) 0.650(3) 0.2948(18) 0.0466 1.0000 Uiso . . . . . .
H381 H 0.419(3) 0.669(3) 0.3532(18) 0.0494 1.0000 Uiso . . . . . .
H382 H 0.461(3) 0.562(4) 0.3307(17) 0.0494 1.0000 Uiso . . . . . .
H392 H 0.305(3) 0.579(3) 0.2698(16) 0.0451 1.0000 Uiso . . . . . .
H391 H 0.404(3) 0.576(3) 0.2402(17) 0.0451 1.0000 Uiso . . . . . .
H401 H 0.308(3) 0.904(3) 0.1950(14) 0.0279 1.0000 Uiso . . . . . .
H411 H 0.246(3) 0.915(3) 0.2821(17) 0.0420 1.0000 Uiso . . . . . .
H412 H 0.127(3) 0.883(3) 0.2532(16) 0.0420 1.0000 Uiso . . . . . .
H422 H 0.170(4) 1.072(4) 0.286(2) 0.0600 1.0000 Uiso . . . . . .
H421 H 0.268(4) 1.076(4) 0.2522(19) 0.0600 1.0000 Uiso . . . . . .
H431 H 0.118(4) 1.125(4) 0.2021(19) 0.0612 1.0000 Uiso . . . . . .
H432 H 0.049(4) 1.026(4) 0.2050(19) 0.0612 1.0000 Uiso . . . . . .
H442 H 0.225(4) 1.039(3) 0.1467(18) 0.0529 1.0000 Uiso . . . . . .
H441 H 0.103(4) 1.014(3) 0.1211(18) 0.0529 1.0000 Uiso . . . . . .
H451 H 0.089(3) 0.846(3) 0.1494(16) 0.0397 1.0000 Uiso . . . . . .
H452 H 0.181(3) 0.855(3) 0.1148(17) 0.0397 1.0000 Uiso . . . . . .
H471 H 0.156(3) 1.004(3) 0.6495(15) 0.0279 1.0000 Uiso . . . . . .
H491 H 0.299(3) 1.078(3) 0.8072(15) 0.0333 1.0000 Uiso . . . . . .
H511 H 0.419(3) 0.878(3) 0.6927(14) 0.0303 1.0000 Uiso . . . . . .
H531 H 0.282(3) 1.064(3) 0.5539(15) 0.0317 1.0000 Uiso . . . . . .
H551 H 0.590(3) 1.155(3) 0.5523(15) 0.0369 1.0000 Uiso . . . . . .
H571 H 0.506(3) 0.875(3) 0.5975(15) 0.0321 1.0000 Uiso . . . . . .
H591 H 0.356(3) 0.741(3) 0.5138(16) 0.0380 1.0000 Uiso . . . . . .
H611 H 0.327(3) 0.453(3) 0.5628(17) 0.0494 1.0000 Uiso . . . . . .
H631 H 0.258(3) 0.709(3) 0.6575(16) 0.0389 1.0000 Uiso . . . . . .
H651 H 0.201(3) 0.916(3) 0.4882(15) 0.0336 1.0000 Uiso . . . . . .
H671 H -0.117(3) 0.826(3) 0.4813(16) 0.0407 1.0000 Uiso . . . . . .
H691 H 0.086(3) 0.797(3) 0.6117(16) 0.0361 1.0000 Uiso . . . . . .
H711 H 0.4761 0.8317 -0.1037 0.2265 1.0000 Uiso . . . . . .
H712 H 0.4561 0.8576 -0.0438 0.2265 1.0000 Uiso . . . . . .
H713 H 0.5241 0.7675 -0.0610 0.2265 1.0000 Uiso . . . . . .
H721 H 0.5960 0.9890 -0.0570 0.1953 1.0000 Uiso . . . . . .
H722 H 0.6640 0.8989 -0.0742 0.1953 1.0000 Uiso . . . . . .
H731 H 0.6148 0.9548 0.0297 0.1819 1.0000 Uiso . . . . . .
H732 H 0.6777 0.8602 0.0129 0.1819 1.0000 Uiso . . . . . .
H741 H 0.7485 1.0704 0.0116 0.1897 1.0000 Uiso . . . . . .
H742 H 0.8114 0.9758 -0.0051 0.1897 1.0000 Uiso . . . . . .
H751 H 0.8856 1.0603 0.0903 0.1802 1.0000 Uiso . . . . . .
H752 H 0.7740 1.0396 0.1070 0.1802 1.0000 Uiso . . . . . .
H753 H 0.8369 0.9450 0.0903 0.1802 1.0000 Uiso . . . . . .
H811 H 0.3213 0.3110 0.3710 0.1845 1.0000 Uiso . . . . . .
H812 H 0.4275 0.3690 0.3614 0.1845 1.0000 Uiso . . . . . .
H813 H 0.4017 0.2468 0.3429 0.1845 1.0000 Uiso . . . . . .
H821 H 0.2871 0.3950 0.2903 0.2086 1.0000 Uiso . . . . . .
H822 H 0.2613 0.2728 0.2717 0.2086 1.0000 Uiso . . . . . .
H831 H 0.4776 0.3865 0.2776 0.2156 1.0000 Uiso . . . . . .
H832 H 0.4592 0.2632 0.2658 0.2156 1.0000 Uiso . . . . . .
H841 H 0.3252 0.3821 0.1982 0.2658 1.0000 Uiso . . . . . .
H842 H 0.3321 0.2613 0.1823 0.2658 1.0000 Uiso . . . . . .
H851 H 0.4679 0.3582 0.1435 0.2657 1.0000 Uiso . . . . . .
H852 H 0.5161 0.4183 0.2019 0.2657 1.0000 Uiso . . . . . .
H853 H 0.5230 0.2975 0.1860 0.2657 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.21142(6)
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
H1 . Ir1 . 1.38(4) no
H2 . Ir1 . 1.40(4) no
H3 . B1 . 1.32(4) no
H3 . Ir1 . 1.78(4) no
H4 . B1 . 1.22(4) no
H4 . Ir1 . 1.74(4) no
H5 . B1 . 1.13(4) no
H6 . N1 . 0.87(4) no
H7 . N1 . 0.99(4) no
H8 . B2 . 1.06(4) no
H9 . B2 . 1.08(4) no
H10 . N2 . 0.86(5) no
H11 . N2 . 0.95(4) no
H12 . B3 . 1.09(4) no
H13 . B3 . 1.10(4) no
H14 . N3 . 0.91(5) no
H15 . N3 . 0.86(5) no
H16 . N3 . 0.77(5) no
B1 . Ir1 . 2.198(3) yes
B1 . N1 . 1.556(4) yes
B2 . N1 . 1.601(5) yes
B2 . N2 . 1.586(5) yes
B3 . N2 . 1.577(5) yes
B3 . N3 . 1.574(5) yes
B4 . C46 . 1.648(5) yes
B4 . C52 . 1.641(5) yes
B4 . C58 . 1.638(5) yes
B4 . C64 . 1.641(5) yes
Cl1 . C48 . 1.753(3) yes
Cl2 . C50 . 1.755(3) yes
Cl3 . C54 . 1.748(3) yes
Cl4 . C56 . 1.754(3) yes
Cl5 . C60 . 1.751(4) yes
Cl6 . C62 . 1.753(4) yes
Cl7 . C68 . 1.740(4) yes
Cl8 . C66 . 1.756(3) yes
C10 . C11 . 1.538(4) yes
C10 . C15 . 1.536(4) yes
C10 . P1 . 1.854(3) yes
C10 . H101 . 0.97(4) no
C11 . C12 . 1.524(4) yes
C11 . H111 . 0.94(4) no
C11 . H112 . 0.98(4) no
C12 . C13 . 1.517(5) yes
C12 . H121 . 1.00(4) no
C12 . H122 . 0.96(4) no
C13 . C14 . 1.522(5) yes
C13 . H131 . 0.95(4) no
C13 . H132 . 1.00(4) no
C14 . C15 . 1.530(5) yes
C14 . H141 . 0.92(4) no
C14 . H142 . 1.04(4) no
C15 . H152 . 0.95(4) no
C15 . H151 . 0.98(4) no
C16 . C17 . 1.534(5) yes
C16 . C21 . 1.529(5) yes
C16 . P1 . 1.849(3) yes
C16 . H161 . 0.92(4) no
C17 . C18 . 1.530(5) yes
C17 . H172 . 0.89(4) no
C17 . H171 . 1.03(4) no
C18 . C19 . 1.513(6) yes
C18 . H182 . 1.02(4) no
C18 . H181 . 0.94(4) no
C19 . C20 . 1.518(6) yes
C19 . H191 . 0.96(4) no
C19 . H192 . 1.00(4) no
C20 . C21 . 1.530(5) yes
C20 . H201 . 0.95(4) no
C20 . H202 . 1.00(4) no
C21 . H211 . 0.99(4) no
C21 . H212 . 1.06(4) no
C22 . C23 . 1.534(4) yes
C22 . C27 . 1.533(4) yes
C22 . P1 . 1.863(3) yes
C22 . H221 . 0.92(4) no
C23 . C24 . 1.528(5) yes
C23 . H232 . 0.91(4) no
C23 . H231 . 1.02(4) no
C24 . C25 . 1.526(5) yes
C24 . H241 . 0.91(4) no
C24 . H242 . 0.98(4) no
C25 . C26 . 1.522(5) yes
C25 . H252 . 0.97(4) no
C25 . H251 . 0.97(4) no
C26 . C27 . 1.533(4) yes
C26 . H262 . 1.02(4) no
C26 . H261 . 1.01(4) no
C27 . H271 . 0.94(4) no
C27 . H272 . 1.00(4) no
C28 . C29 . 1.539(4) yes
C28 . C33 . 1.537(4) yes
C28 . P2 . 1.869(3) yes
C28 . H281 . 0.97(4) no
C29 . C30 . 1.531(5) yes
C29 . H291 . 0.94(4) no
C29 . H292 . 0.98(4) no
C30 . C31 . 1.519(6) yes
C30 . H301 . 0.92(4) no
C30 . H302 . 0.96(4) no
C31 . C32 . 1.517(6) yes
C31 . H312 . 0.96(4) no
C31 . H311 . 1.01(4) no
C32 . C33 . 1.537(5) yes
C32 . H321 . 1.00(4) no
C32 . H322 . 0.95(4) no
C33 . H332 . 0.93(4) no
C33 . H331 . 1.01(4) no
C34 . C35 . 1.530(4) yes
C34 . C39 . 1.527(5) yes
C34 . P2 . 1.853(3) yes
C34 . H341 . 1.06(3) no
C35 . C36 . 1.527(4) yes
C35 . H351 . 1.02(4) no
C35 . H352 . 0.95(4) no
C36 . C37 . 1.514(5) yes
C36 . H362 . 0.96(4) no
C36 . H361 . 0.97(4) no
C37 . C38 . 1.524(6) yes
C37 . H371 . 0.94(4) no
C37 . H372 . 0.94(4) no
C38 . C39 . 1.535(5) yes
C38 . H381 . 0.98(4) no
C38 . H382 . 0.95(4) no
C39 . H392 . 0.98(4) no
C39 . H391 . 1.01(4) no
C40 . C41 . 1.532(4) yes
C40 . C45 . 1.534(4) yes
C40 . P2 . 1.855(3) yes
C40 . H401 . 0.97(4) no
C41 . C42 . 1.538(5) yes
C41 . H411 . 0.90(4) no
C41 . H412 . 1.05(4) no
C42 . C43 . 1.505(6) yes
C42 . H422 . 0.98(5) no
C42 . H421 . 1.01(5) no
C43 . C44 . 1.525(6) yes
C43 . H431 . 0.88(5) no
C43 . H432 . 0.97(5) no
C44 . C45 . 1.533(5) yes
C44 . H442 . 0.98(5) no
C44 . H441 . 0.94(5) no
C45 . H451 . 1.01(4) no
C45 . H452 . 0.97(4) no
C46 . C47 . 1.398(4) yes
C46 . C51 . 1.403(4) yes
C47 . C48 . 1.381(4) yes
C47 . H471 . 0.86(4) no
C48 . C49 . 1.387(5) yes
C49 . C50 . 1.382(5) yes
C49 . H491 . 1.01(4) no
C50 . C51 . 1.377(4) yes
C51 . H511 . 0.93(4) no
C52 . C53 . 1.406(4) yes
C52 . C57 . 1.400(4) yes
C53 . C54 . 1.386(5) yes
C53 . H531 . 0.94(4) no
C54 . C55 . 1.384(5) yes
C55 . C56 . 1.380(5) yes
C55 . H551 . 0.92(4) no
C56 . C57 . 1.378(5) yes
C57 . H571 . 0.95(4) no
C58 . C59 . 1.399(5) yes
C58 . C63 . 1.399(5) yes
C59 . C60 . 1.392(5) yes
C59 . H591 . 0.96(4) no
C60 . C61 . 1.376(6) yes
C61 . C62 . 1.383(5) yes
C61 . H611 . 0.95(4) no
C62 . C63 . 1.383(5) yes
C63 . H631 . 0.93(4) no
C64 . C65 . 1.401(4) yes
C64 . C69 . 1.408(5) yes
C65 . C66 . 1.396(5) yes
C65 . H651 . 1.00(4) no
C66 . C67 . 1.375(5) yes
C67 . C68 . 1.389(5) yes
C67 . H671 . 0.92(4) no
C68 . C69 . 1.390(5) yes
C69 . H691 . 0.89(4) no
C71 . C72 . 1.588(7) yes
C71 . H711 . 0.996 no
C71 . H712 . 0.998 no
C71 . H713 . 0.954 no
C72 . C73 . 1.442(6) yes
C72 . H721 . 0.946 no
C72 . H722 . 0.955 no
C73 . C74 . 1.450(6) yes
C73 . H731 . 0.965 no
C73 . H732 . 0.952 no
C74 . C75 . 1.630(6) yes
C74 . H741 . 0.960 no
C74 . H742 . 0.952 no
C75 . H751 . 0.988 no
C75 . H752 . 0.949 no
C75 . H753 . 0.969 no
C81 . C82 . 1.544(6) yes
C81 . H811 . 0.981 no
C81 . H812 . 0.952 no
C81 . H813 . 0.950 no
C82 . C83 . 1.633(6) yes
C82 . H821 . 0.954 no
C82 . H822 . 0.962 no
C83 . C84 . 1.614(6) yes
C83 . H831 . 0.959 no
C83 . H832 . 0.952 no
C84 . C85 . 1.536(7) yes
C84 . H841 . 0.950 no
C84 . H842 . 0.955 no
C85 . H851 . 0.980 no
C85 . H852 . 0.962 no
C85 . H853 . 0.951 no
Ir1 . P2 . 2.3188(7) yes
Ir1 . P1 . 2.3182(8) yes
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
B1 . H3 . Ir1 . 89(2) no
B1 . H4 . Ir1 . 94(2) no
H4 . B1 . H3 . 106(3) no
H4 . B1 . H5 . 110(3) no
H3 . B1 . H5 . 111(3) no
H4 . B1 . Ir1 . 52.2(19) no
H3 . B1 . Ir1 . 54.1(18) no
H5 . B1 . Ir1 . 124(2) no
H4 . B1 . N1 . 115.3(19) no
H3 . B1 . N1 . 107.7(18) no
H5 . B1 . N1 . 107(2) no
Ir1 . B1 . N1 . 129.2(2) yes
H9 . B2 . H8 . 112(3) no
H9 . B2 . N1 . 110(2) no
H8 . B2 . N1 . 111(2) no
H9 . B2 . N2 . 108(2) no
H8 . B2 . N2 . 108(2) no
N1 . B2 . N2 . 107.7(3) yes
H13 . B3 . H12 . 119(3) no
H13 . B3 . N2 . 108(2) no
H12 . B3 . N2 . 110(2) no
H13 . B3 . N3 . 105(2) no
H12 . B3 . N3 . 106(2) no
N2 . B3 . N3 . 107.6(3) yes
C46 . B4 . C52 . 102.7(2) yes
C46 . B4 . C58 . 112.2(3) yes
C52 . B4 . C58 . 113.1(3) yes
C46 . B4 . C64 . 110.5(3) yes
C52 . B4 . C64 . 115.4(3) yes
C58 . B4 . C64 . 103.2(3) yes
C11 . C10 . C15 . 110.5(3) yes
C11 . C10 . P1 . 110.7(2) yes
C15 . C10 . P1 . 111.6(2) yes
C11 . C10 . H101 . 106(2) no
C15 . C10 . H101 . 105(2) no
P1 . C10 . H101 . 113.4(20) no
C10 . C11 . C12 . 111.9(3) yes
C10 . C11 . H111 . 107(2) no
C12 . C11 . H111 . 107(2) no
C10 . C11 . H112 . 111(2) no
C12 . C11 . H112 . 108(2) no
H111 . C11 . H112 . 112(3) no
C11 . C12 . C13 . 110.1(3) yes
C11 . C12 . H121 . 109(2) no
C13 . C12 . H121 . 111(2) no
C11 . C12 . H122 . 112(2) no
C13 . C12 . H122 . 109(2) no
H121 . C12 . H122 . 106(3) no
C12 . C13 . C14 . 110.5(3) yes
C12 . C13 . H131 . 115(2) no
C14 . C13 . H131 . 110(2) no
C12 . C13 . H132 . 111(2) no
C14 . C13 . H132 . 108(2) no
H131 . C13 . H132 . 102(3) no
C13 . C14 . C15 . 111.3(3) yes
C13 . C14 . H141 . 111(2) no
C15 . C14 . H141 . 108(2) no
C13 . C14 . H142 . 109(2) no
C15 . C14 . H142 . 111(2) no
H141 . C14 . H142 . 106(3) no
C10 . C15 . C14 . 112.1(3) yes
C10 . C15 . H152 . 109(2) no
C14 . C15 . H152 . 111(2) no
C10 . C15 . H151 . 107(2) no
C14 . C15 . H151 . 111(2) no
H152 . C15 . H151 . 107(3) no
C17 . C16 . C21 . 110.3(3) yes
C17 . C16 . P1 . 114.4(2) yes
C21 . C16 . P1 . 115.7(2) yes
C17 . C16 . H161 . 104(2) no
C21 . C16 . H161 . 109(2) no
P1 . C16 . H161 . 102(2) no
C16 . C17 . C18 . 110.3(3) yes
C16 . C17 . H172 . 113(3) no
C18 . C17 . H172 . 110(3) no
C16 . C17 . H171 . 107(2) no
C18 . C17 . H171 . 107(2) no
H172 . C17 . H171 . 110(3) no
C17 . C18 . C19 . 111.4(3) yes
C17 . C18 . H182 . 112(2) no
C19 . C18 . H182 . 109(2) no
C17 . C18 . H181 . 108(3) no
C19 . C18 . H181 . 112(3) no
H182 . C18 . H181 . 105(3) no
C18 . C19 . C20 . 111.8(3) yes
C18 . C19 . H191 . 111(3) no
C20 . C19 . H191 . 108(3) no
C18 . C19 . H192 . 108(2) no
C20 . C19 . H192 . 109(2) no
H191 . C19 . H192 . 108(3) no
C19 . C20 . C21 . 111.4(3) yes
C19 . C20 . H201 . 110(3) no
C21 . C20 . H201 . 111(3) no
C19 . C20 . H202 . 115(2) no
C21 . C20 . H202 . 109(2) no
H201 . C20 . H202 . 100(3) no
C20 . C21 . C16 . 110.7(3) yes
C20 . C21 . H211 . 111(2) no
C16 . C21 . H211 . 111(2) no
C20 . C21 . H212 . 110(2) no
C16 . C21 . H212 . 112(2) no
H211 . C21 . H212 . 102(3) no
C23 . C22 . C27 . 109.0(3) yes
C23 . C22 . P1 . 113.2(2) yes
C27 . C22 . P1 . 118.6(2) yes
C23 . C22 . H221 . 107(2) no
C27 . C22 . H221 . 107(2) no
P1 . C22 . H221 . 101(2) no
C22 . C23 . C24 . 110.8(3) yes
C22 . C23 . H232 . 112(2) no
C24 . C23 . H232 . 108(2) no
C22 . C23 . H231 . 109(2) no
C24 . C23 . H231 . 110(2) no
H232 . C23 . H231 . 106(3) no
C23 . C24 . C25 . 110.9(3) yes
C23 . C24 . H241 . 111(3) no
C25 . C24 . H241 . 109(3) no
C23 . C24 . H242 . 108(2) no
C25 . C24 . H242 . 114(2) no
H241 . C24 . H242 . 105(3) no
C24 . C25 . C26 . 111.7(3) yes
C24 . C25 . H252 . 109(2) no
C26 . C25 . H252 . 111(2) no
C24 . C25 . H251 . 110(2) no
C26 . C25 . H251 . 107(2) no
H252 . C25 . H251 . 108(3) no
C25 . C26 . C27 . 112.1(3) yes
C25 . C26 . H262 . 112(2) no
C27 . C26 . H262 . 109(2) no
C25 . C26 . H261 . 108(2) no
C27 . C26 . H261 . 108(2) no
H262 . C26 . H261 . 108(3) no
C22 . C27 . C26 . 110.0(3) yes
C22 . C27 . H271 . 110(2) no
C26 . C27 . H271 . 110(2) no
C22 . C27 . H272 . 109(2) no
C26 . C27 . H272 . 111(2) no
H271 . C27 . H272 . 107(3) no
C29 . C28 . C33 . 108.8(3) yes
C29 . C28 . P2 . 119.7(2) yes
C33 . C28 . P2 . 114.2(2) yes
C29 . C28 . H281 . 105(2) no
C33 . C28 . H281 . 106(2) no
P2 . C28 . H281 . 102(2) no
C28 . C29 . C30 . 109.2(3) yes
C28 . C29 . H291 . 111(2) no
C30 . C29 . H291 . 110(2) no
C28 . C29 . H292 . 113(2) no
C30 . C29 . H292 . 108(2) no
H291 . C29 . H292 . 106(3) no
C29 . C30 . C31 . 113.1(3) yes
C29 . C30 . H301 . 110(3) no
C31 . C30 . H301 . 110(3) no
C29 . C30 . H302 . 108(2) no
C31 . C30 . H302 . 109(2) no
H301 . C30 . H302 . 107(3) no
C30 . C31 . C32 . 112.3(3) yes
C30 . C31 . H312 . 111(3) no
C32 . C31 . H312 . 107(3) no
C30 . C31 . H311 . 108(2) no
C32 . C31 . H311 . 112(2) no
H312 . C31 . H311 . 107(3) no
C31 . C32 . C33 . 111.6(3) yes
C31 . C32 . H321 . 108(2) no
C33 . C32 . H321 . 110(2) no
C31 . C32 . H322 . 111(2) no
C33 . C32 . H322 . 109(2) no
H321 . C32 . H322 . 107(3) no
C32 . C33 . C28 . 109.3(3) yes
C32 . C33 . H332 . 108(2) no
C28 . C33 . H332 . 110(2) no
C32 . C33 . H331 . 109(2) no
C28 . C33 . H331 . 111(2) no
H332 . C33 . H331 . 109(3) no
C35 . C34 . C39 . 111.1(3) yes
C35 . C34 . P2 . 114.9(2) yes
C39 . C34 . P2 . 114.2(2) yes
C35 . C34 . H341 . 107.7(19) no
C39 . C34 . H341 . 104.9(18) no
P2 . C34 . H341 . 103.1(18) no
C34 . C35 . C36 . 110.8(3) yes
C34 . C35 . H351 . 110(2) no
C36 . C35 . H351 . 110(2) no
C34 . C35 . H352 . 108(2) no
C36 . C35 . H352 . 110(2) no
H351 . C35 . H352 . 108(3) no
C35 . C36 . C37 . 111.6(3) yes
C35 . C36 . H362 . 108(2) no
C37 . C36 . H362 . 112(2) no
C35 . C36 . H361 . 111(2) no
C37 . C36 . H361 . 108(2) no
H362 . C36 . H361 . 106(3) no
C36 . C37 . C38 . 111.4(3) yes
C36 . C37 . H371 . 115(3) no
C38 . C37 . H371 . 109(3) no
C36 . C37 . H372 . 110(3) no
C38 . C37 . H372 . 108(3) no
H371 . C37 . H372 . 102(3) no
C37 . C38 . C39 . 111.1(3) yes
C37 . C38 . H381 . 110(3) no
C39 . C38 . H381 . 109(2) no
C37 . C38 . H382 . 110(3) no
C39 . C38 . H382 . 109(3) no
H381 . C38 . H382 . 109(4) no
C38 . C39 . C34 . 110.7(3) yes
C38 . C39 . H392 . 113(2) no
C34 . C39 . H392 . 113(2) no
C38 . C39 . H391 . 108(2) no
C34 . C39 . H391 . 109(2) no
H392 . C39 . H391 . 103(3) no
C41 . C40 . C45 . 109.6(3) yes
C41 . C40 . P2 . 113.0(2) yes
C45 . C40 . P2 . 111.9(2) yes
C41 . C40 . H401 . 111(2) no
C45 . C40 . H401 . 106(2) no
P2 . C40 . H401 . 106(2) no
C40 . C41 . C42 . 111.1(3) yes
C40 . C41 . H411 . 114(3) no
C42 . C41 . H411 . 107(3) no
C40 . C41 . H412 . 109(2) no
C42 . C41 . H412 . 109(2) no
H411 . C41 . H412 . 107(3) no
C41 . C42 . C43 . 111.4(4) yes
C41 . C42 . H422 . 111(3) no
C43 . C42 . H422 . 109(3) no
C41 . C42 . H421 . 109(3) no
C43 . C42 . H421 . 108(3) no
H422 . C42 . H421 . 108(4) no
C42 . C43 . C44 . 111.2(3) yes
C42 . C43 . H431 . 114(3) no
C44 . C43 . H431 . 106(3) no
C42 . C43 . H432 . 109(3) no
C44 . C43 . H432 . 108(3) no
H431 . C43 . H432 . 108(4) no
C43 . C44 . C45 . 111.0(3) yes
C43 . C44 . H442 . 112(3) no
C45 . C44 . H442 . 107(3) no
C43 . C44 . H441 . 109(3) no
C45 . C44 . H441 . 108(3) no
H442 . C44 . H441 . 110(4) no
C40 . C45 . C44 . 110.7(3) yes
C40 . C45 . H451 . 108(2) no
C44 . C45 . H451 . 113(2) no
C40 . C45 . H452 . 112(2) no
C44 . C45 . H452 . 110(2) no
H451 . C45 . H452 . 104(3) no
B4 . C46 . C47 . 122.0(3) yes
B4 . C46 . C51 . 121.4(3) yes
C47 . C46 . C51 . 116.4(3) yes
C46 . C47 . C48 . 121.2(3) yes
C46 . C47 . H471 . 120(2) no
C48 . C47 . H471 . 119(2) no
Cl1 . C48 . C47 . 118.8(3) yes
Cl1 . C48 . C49 . 118.7(2) yes
C47 . C48 . C49 . 122.5(3) yes
C48 . C49 . C50 . 116.0(3) yes
C48 . C49 . H491 . 122(2) no
C50 . C49 . H491 . 122(2) no
Cl2 . C50 . C49 . 117.8(2) yes
Cl2 . C50 . C51 . 119.4(2) yes
C49 . C50 . C51 . 122.9(3) yes
C46 . C51 . C50 . 121.0(3) yes
C46 . C51 . H511 . 119(2) no
C50 . C51 . H511 . 120(2) no
B4 . C52 . C53 . 122.0(3) yes
B4 . C52 . C57 . 120.8(3) yes
C53 . C52 . C57 . 116.5(3) yes
C52 . C53 . C54 . 121.0(3) yes
C52 . C53 . H531 . 120(2) no
C54 . C53 . H531 . 119(2) no
Cl3 . C54 . C53 . 119.2(3) yes
Cl3 . C54 . C55 . 118.7(3) yes
C53 . C54 . C55 . 122.1(3) yes
C54 . C55 . C56 . 116.7(3) yes
C54 . C55 . H551 . 118(2) no
C56 . C55 . H551 . 125(2) no
Cl4 . C56 . C55 . 118.0(3) yes
Cl4 . C56 . C57 . 119.4(3) yes
C55 . C56 . C57 . 122.6(3) yes
C52 . C57 . C56 . 121.1(3) yes
C52 . C57 . H571 . 122(2) no
C56 . C57 . H571 . 117(2) no
B4 . C58 . C59 . 120.5(3) yes
B4 . C58 . C63 . 122.6(3) yes
C59 . C58 . C63 . 116.2(3) yes
C58 . C59 . C60 . 121.1(3) yes
C58 . C59 . H591 . 119(2) no
C60 . C59 . H591 . 119(2) no
Cl5 . C60 . C59 . 118.6(3) yes
Cl5 . C60 . C61 . 119.0(3) yes
C59 . C60 . C61 . 122.3(3) yes
C60 . C61 . C62 . 116.7(3) yes
C60 . C61 . H611 . 124(3) no
C62 . C61 . H611 . 119(3) no
Cl6 . C62 . C61 . 118.7(3) yes
Cl6 . C62 . C63 . 119.2(3) yes
C61 . C62 . C63 . 122.1(4) yes
C58 . C63 . C62 . 121.5(3) yes
C58 . C63 . H631 . 124(2) no
C62 . C63 . H631 . 114(2) no
B4 . C64 . C65 . 124.3(3) yes
B4 . C64 . C69 . 119.1(3) yes
C65 . C64 . C69 . 116.3(3) yes
C64 . C65 . C66 . 120.4(3) yes
C64 . C65 . H651 . 122(2) no
C66 . C65 . H651 . 118(2) no
Cl8 . C66 . C65 . 118.7(3) yes
Cl8 . C66 . C67 . 118.1(3) yes
C65 . C66 . C67 . 123.2(3) yes
C66 . C67 . C68 . 116.7(3) yes
C66 . C67 . H671 . 123(2) no
C68 . C67 . H671 . 120(2) no
Cl7 . C68 . C67 . 118.8(3) yes
Cl7 . C68 . C69 . 119.7(3) yes
C67 . C68 . C69 . 121.5(3) yes
C64 . C69 . C68 . 121.8(3) yes
C64 . C69 . H691 . 120(2) no
C68 . C69 . H691 . 118(2) no
C72 . C71 . H711 . 114.3 no
C72 . C71 . H712 . 112.6 no
H711 . C71 . H712 . 102.2 no
C72 . C71 . H713 . 115.8 no
H711 . C71 . H713 . 105.4 no
H712 . C71 . H713 . 105.2 no
C71 . C72 . C73 . 110.54(7) yes
C71 . C72 . H721 . 107.4 no
C73 . C72 . H721 . 112.6 no
C71 . C72 . H722 . 105.2 no
C73 . C72 . H722 . 111.4 no
H721 . C72 . H722 . 109.4 no
C72 . C73 . C74 . 109.00(7) yes
C72 . C73 . H731 . 108.8 no
C74 . C73 . H731 . 110.2 no
C72 . C73 . H732 . 110.1 no
C74 . C73 . H732 . 110.7 no
H731 . C73 . H732 . 108.0 no
C73 . C74 . C75 . 110.55(7) yes
C73 . C74 . H741 . 110.0 no
C75 . C74 . H741 . 108.3 no
C73 . C74 . H742 . 109.9 no
C75 . C74 . H742 . 109.5 no
H741 . C74 . H742 . 108.5 no
C74 . C75 . H751 . 111.7 no
C74 . C75 . H752 . 113.5 no
H751 . C75 . H752 . 106.4 no
C74 . C75 . H753 . 111.9 no
H751 . C75 . H753 . 104.9 no
H752 . C75 . H753 . 108.0 no
C82 . C81 . H811 . 110.3 no
C82 . C81 . H812 . 111.4 no
H811 . C81 . H812 . 106.7 no
C82 . C81 . H813 . 111.9 no
H811 . C81 . H813 . 106.9 no
H812 . C81 . H813 . 109.3 no
C81 . C82 . C83 . 93.09(7) yes
C81 . C82 . H821 . 114.3 no
C83 . C82 . H821 . 114.0 no
C81 . C82 . H822 . 113.6 no
C83 . C82 . H822 . 113.2 no
H821 . C82 . H822 . 108.2 no
C82 . C83 . C84 . 96.07(7) yes
C82 . C83 . H831 . 112.8 no
C84 . C83 . H831 . 112.5 no
C82 . C83 . H832 . 113.5 no
C84 . C83 . H832 . 113.1 no
H831 . C83 . H832 . 108.6 no
C83 . C84 . C85 . 93.03(7) yes
C83 . C84 . H841 . 114.2 no
C85 . C84 . H841 . 113.5 no
C83 . C84 . H842 . 113.8 no
C85 . C84 . H842 . 112.7 no
H841 . C84 . H842 . 109.0 no
C84 . C85 . H851 . 111.2 no
C84 . C85 . H852 . 111.6 no
H851 . C85 . H852 . 106.0 no
C84 . C85 . H853 . 112.5 no
H851 . C85 . H853 . 106.9 no
H852 . C85 . H853 . 108.4 no
H4 . Ir1 . H3 . 70.6(19) no
H4 . Ir1 . B1 . 33.6(13) no
H3 . Ir1 . B1 . 37.0(13) no
H4 . Ir1 . H2 . 104(2) no
H3 . Ir1 . H2 . 174(2) no
B1 . Ir1 . H2 . 137.6(16) no
H4 . Ir1 . H1 . 178(2) no
H3 . Ir1 . H1 . 107(2) no
B1 . Ir1 . H1 . 144.2(17) no
H2 . Ir1 . H1 . 78(2) no
H4 . Ir1 . P2 . 99.9(13) no
H3 . Ir1 . P2 . 103.8(13) no
B1 . Ir1 . P2 . 105.29(10) yes
H2 . Ir1 . P2 . 77.8(17) no
H1 . Ir1 . P2 . 80.7(17) no
H4 . Ir1 . P1 . 96.2(13) no
H3 . Ir1 . P1 . 91.6(13) no
B1 . Ir1 . P1 . 94.08(10) yes
H2 . Ir1 . P1 . 88.0(17) no
H1 . Ir1 . P1 . 83.6(17) no
P2 . Ir1 . P1 . 160.64(3) yes
C28 . P2 . C40 . 103.25(14) yes
C28 . P2 . C34 . 109.58(14) yes
C40 . P2 . C34 . 102.82(14) yes
C28 . P2 . Ir1 . 107.39(10) yes
C40 . P2 . Ir1 . 115.49(10) yes
C34 . P2 . Ir1 . 117.36(10) yes
C22 . P1 . C10 . 103.83(14) yes
C22 . P1 . C16 . 109.16(14) yes
C10 . P1 . C16 . 103.31(14) yes
C22 . P1 . Ir1 . 109.16(10) yes
C10 . P1 . Ir1 . 114.08(10) yes
C16 . P1 . Ir1 . 116.45(11) yes
B2 . N1 . H7 . 110(2) no
B2 . N1 . B1 . 113.3(3) yes
H7 . N1 . B1 . 110(2) no
B2 . N1 . H6 . 107(3) no
H7 . N1 . H6 . 106(4) no
B1 . N1 . H6 . 111(3) no
B2 . N2 . B3 . 117.7(3) yes
B2 . N2 . H11 . 107(3) no
B3 . N2 . H11 . 111(3) no
B2 . N2 . H10 . 110(3) no
B3 . N2 . H10 . 107(3) no
H11 . N2 . H10 . 104(4) no
B3 . N3 . H14 . 104(3) no
B3 . N3 . H15 . 113(3) no
H14 . N3 . H15 . 112(4) no
B3 . N3 . H16 . 112(4) no
H14 . N3 . H16 . 108(4) no
H15 . N3 . H16 . 108(5) no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 30/01/14 at 18:16:38
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT H    (    1 ,X'S)  UNTIL H    (   16 ) 
CONT B    (    1 ,X'S,U'S)  UNTIL N    (    3 ) 
CONT H    (  101 ,X'S)  UNTIL H    (  691 ) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 30/01/14 at 18:16:38
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
SAME C(71) C(72) C(73) C(74) C(75) AND 
CONT C(75) C(74) C(73) C(72) C(71) 
SIMU 0.015 C(71) C(72) C(73) C(74) C(75) AND 
CONT C(75) C(74) C(73) C(72) C(71) 
DELU 0.015 C(71) C(72) C(73) C(74) C(75) AND 
CONT C(75) C(74) C(73) C(72) C(71) 
SAME C(81) C(82) C(83) C(84) C(85) AND 
CONT C(85) C(84) C(83) C(82) C(81) 
SIMU 0.015 C(81) C(82) C(83) C(84) C(85) AND 
CONT C(85) C(84) C(83) C(82) C(81) 
DELU 0.015 C(81) C(82) C(83) C(84) C(85) AND 
CONT C(85) C(84) C(83) C(82) C(81) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 988696'
