#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/65/1516553.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1516553
loop_
_publ_author_name
'Kumar, Amit'
'Johnson, Heather C.'
'Hooper, Thomas N.'
'Weller, Andrew S.'
'Algarra, Andrés G.'
'Macgregor, Stuart A.'
_publ_section_title
;
 Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of
 H3B·NH3 as probed by experiment and computation
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2546
_journal_paper_doi               10.1039/c4sc00735b
_journal_volume                  5
_journal_year                    2014
_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
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ac'
_symmetry_space_group_name_H-M   'P 21 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.435(3)
_cell_length_b                   17.300(4)
_cell_length_c                   20.951(4)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     5957(2)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13594
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.10
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            'very pale yellow'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.527(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         13594
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0561P)²+10.9855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                11445
_reflns_number_total             13594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00735b2.cif
_cod_data_source_block           Borohydride
_cod_database_code               1516553
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'
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 . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) . .
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 ' '
