#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/65/4066505.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_4066505
loop_
_publ_author_name
'Alcaraz, Gilles'
'Chaplin, Adrian B.'
'Stevens, Charlotte J.'
'Clot, Eric'
'Vendier, Laure'
'Weller, Andrew S.'
'Sabo-Etienne, Sylviane'
_publ_section_title
;
 Ruthenium, Rhodium, and Iridium Bis(σ-B−H) Diisopropylaminoborane
 Complexes†
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5591
_journal_paper_doi               10.1021/om1004995
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety
'2(C36 H62 Ir P2), 2(C32 H12 B F24), 1.5(C6 H5 F)'
_chemical_formula_sum            'C145 H155.5 B2 F49.5 Ir2 P4'
_chemical_formula_weight         3368.59
_chemical_melting_point          ?
_chemical_name_common            'Compound A'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.4772(4)
_cell_angle_beta                 96.9176(4)
_cell_angle_gamma                99.6400(4)
_cell_formula_units_Z            2
_cell_length_a                   13.05100(10)
_cell_length_b                   19.5769(2)
_cell_length_c                   28.2597(3)
_cell_measurement_reflns_used    21844
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     7063.53(12)
_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_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41612
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3390
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2067
_refine_ls_number_reflns         28449
_refine_ls_number_restraints     1506
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0304P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                18596
_reflns_number_total             28449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1004995_si_002.cif
_cod_data_source_block           146abc10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C145 H155.50 B2 F49.50 Ir2 P4'
_cod_database_code               4066505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Ir1 Ir 0.584925(14) 0.020390(9) 0.324882(7) 0.02033(6) Uani 1 1 d . . .
H0A H 0.599(3) 0.0291(19) 0.2733(14) 0.024 Uiso 1 1 d . . .
P1 P 0.48281(9) 0.10732(6) 0.31831(4) 0.0211(3) Uani 1 1 d . . .
P2 P 0.69615(9) -0.05594(6) 0.30681(4) 0.0210(3) Uani 1 1 d . . .
C1 C 0.5506(4) 0.1590(2) 0.37062(17) 0.0285(11) Uani 1 1 d U . .
H1 H 0.5225 0.2030 0.3745 0.034 Uiso 1 1 calc R . .
C2 C 0.6668(4) 0.1728(2) 0.36425(18) 0.0305(11) Uani 1 1 d U . .
H2A H 0.6776 0.2013 0.3359 0.037 Uiso 1 1 calc R . .
H2B H 0.7075 0.1988 0.3925 0.037 Uiso 1 1 calc R . .
C3 C 0.7048(4) 0.1048(2) 0.35803(17) 0.0266(10) Uani 1 1 d U . .
H3 H 0.7756 0.1082 0.3472 0.032 Uiso 1 1 calc R . .
C4 C 0.6794(4) 0.0519(2) 0.39196(17) 0.0313(11) Uani 1 1 d U . .
H4 H 0.7326 0.0245 0.4066 0.038 Uiso 1 1 calc R . .
C5 C 0.5832(4) 0.0475(3) 0.40744(18) 0.0349(11) Uani 1 1 d U . .
H5 H 0.5618 0.0077 0.4281 0.042 Uiso 1 1 calc R . .
C6 C 0.5342(4) 0.1111(2) 0.41304(17) 0.0340(11) Uani 1 1 d U . .
H6A H 0.5661 0.1364 0.4431 0.041 Uiso 1 1 calc R . .
H6B H 0.4583 0.0970 0.4148 0.041 Uiso 1 1 calc R . .
C7 C 0.5020(4) 0.1606(2) 0.26564(17) 0.0255(11) Uani 1 1 d . . .
H7 H 0.5794 0.1764 0.2678 0.031 Uiso 1 1 calc R . .
C8 C 0.4549(4) 0.2279(2) 0.26524(18) 0.0337(13) Uani 1 1 d . . .
H8A H 0.3775 0.2164 0.2608 0.040 Uiso 1 1 calc R . .
H8B H 0.4771 0.2535 0.2961 0.040 Uiso 1 1 calc R . .
C9 C 0.4918(5) 0.2733(3) 0.2248(2) 0.0501(16) Uani 1 1 d . . .
H9A H 0.4594 0.3156 0.2242 0.060 Uiso 1 1 calc R . .
H9B H 0.5687 0.2878 0.2309 0.060 Uiso 1 1 calc R . .
C10 C 0.4638(5) 0.2358(3) 0.1769(2) 0.0612(19) Uani 1 1 d . . .
H10A H 0.4927 0.2659 0.1520 0.073 Uiso 1 1 calc R . .
H10B H 0.3867 0.2258 0.1691 0.073 Uiso 1 1 calc R . .
C11 C 0.5071(5) 0.1683(3) 0.1772(2) 0.0519(16) Uani 1 1 d . . .
H11A H 0.5846 0.1788 0.1809 0.062 Uiso 1 1 calc R . .
H11B H 0.4833 0.1431 0.1462 0.062 Uiso 1 1 calc R . .
C12 C 0.4715(4) 0.1219(3) 0.21758(18) 0.0377(14) Uani 1 1 d . . .
H12A H 0.3945 0.1071 0.2121 0.045 Uiso 1 1 calc R . .
H12B H 0.5044 0.0798 0.2178 0.045 Uiso 1 1 calc R . .
C13 C 0.3423(3) 0.0896(2) 0.32730(17) 0.0257(12) Uani 1 1 d . . .
H13 H 0.3362 0.0523 0.3512 0.031 Uiso 1 1 calc R . .
C14 C 0.2678(4) 0.0606(2) 0.28364(19) 0.0347(13) Uani 1 1 d . . .
H14A H 0.2928 0.0206 0.2699 0.042 Uiso 1 1 calc R . .
H14B H 0.2663 0.0965 0.2592 0.042 Uiso 1 1 calc R . .
C15 C 0.1573(4) 0.0374(3) 0.2971(2) 0.0508(17) Uani 1 1 d . . .
H15A H 0.1094 0.0188 0.2683 0.061 Uiso 1 1 calc R . .
H15B H 0.1583 -0.0001 0.3204 0.061 Uiso 1 1 calc R . .
C16 C 0.1178(4) 0.0973(3) 0.3184(2) 0.0512(17) Uani 1 1 d . . .
H16A H 0.0475 0.0810 0.3280 0.061 Uiso 1 1 calc R . .
H16B H 0.1113 0.1331 0.2942 0.061 Uiso 1 1 calc R . .
C17 C 0.1917(4) 0.1288(3) 0.3616(2) 0.0460(16) Uani 1 1 d . . .
H17A H 0.1918 0.0945 0.3872 0.055 Uiso 1 1 calc R . .
H17B H 0.1664 0.1697 0.3737 0.055 Uiso 1 1 calc R . .
C18 C 0.3030(4) 0.1506(2) 0.34945(18) 0.0314(12) Uani 1 1 d . . .
H18A H 0.3501 0.1677 0.3788 0.038 Uiso 1 1 calc R . .
H18B H 0.3046 0.1889 0.3268 0.038 Uiso 1 1 calc R . .
C19 C 0.6007(4) -0.1356(2) 0.29035(17) 0.0275(11) Uani 1 1 d U . .
H19 H 0.6323 -0.1683 0.2714 0.033 Uiso 1 1 calc R . .
C20 C 0.5050(4) -0.1148(2) 0.26087(18) 0.0304(11) Uani 1 1 d U . .
H20A H 0.5253 -0.0935 0.2310 0.036 Uiso 1 1 calc R . .
H20B H 0.4508 -0.1562 0.2525 0.036 Uiso 1 1 calc R . .
C21 C 0.4623(4) -0.0633(2) 0.29017(19) 0.0314(11) Uani 1 1 d U . .
H21 H 0.3984 -0.0471 0.2741 0.038 Uiso 1 1 calc R . .
C22 C 0.4649(4) -0.0697(2) 0.33936(19) 0.0348(11) Uani 1 1 d U . .
H22 H 0.4029 -0.0565 0.3524 0.042 Uiso 1 1 calc R . .
C23 C 0.5091(4) -0.1273(3) 0.3656(2) 0.0434(12) Uani 1 1 d U . .
H23A H 0.5598 -0.1068 0.3929 0.052 Uiso 1 1 calc R . .
H23B H 0.4514 -0.1580 0.3785 0.052 Uiso 1 1 calc R . .
C24 C 0.5633(4) -0.1707(2) 0.33533(18) 0.0376(12) Uani 1 1 d U . .
H24A H 0.5145 -0.2142 0.3254 0.045 Uiso 1 1 calc R . .
H24B H 0.6246 -0.1834 0.3553 0.045 Uiso 1 1 calc R . .
C25 C 0.7952(3) -0.0843(2) 0.35140(17) 0.0251(11) Uani 1 1 d . . .
H25 H 0.7609 -0.0949 0.3809 0.030 Uiso 1 1 calc R . .
C26 C 0.8920(4) -0.0296(2) 0.36567(17) 0.0302(12) Uani 1 1 d . . .
H26A H 0.8700 0.0139 0.3755 0.036 Uiso 1 1 calc R . .
H26B H 0.9308 -0.0197 0.3378 0.036 Uiso 1 1 calc R . .
C27 C 0.9642(4) -0.0536(3) 0.40678(19) 0.0402(14) Uani 1 1 d . . .
H27A H 1.0266 -0.0172 0.4150 0.048 Uiso 1 1 calc R . .
H27B H 0.9269 -0.0610 0.4353 0.048 Uiso 1 1 calc R . .
C28 C 0.9982(4) -0.1202(2) 0.3926(2) 0.0425(14) Uani 1 1 d . . .
H28A H 1.0429 -0.1110 0.3666 0.051 Uiso 1 1 calc R . .
H28B H 1.0404 -0.1368 0.4202 0.051 Uiso 1 1 calc R . .
C29 C 0.9061(4) -0.1755(3) 0.3760(2) 0.0414(14) Uani 1 1 d . . .
H29A H 0.8672 -0.1895 0.4033 0.050 Uiso 1 1 calc R . .
H29B H 0.9317 -0.2167 0.3645 0.050 Uiso 1 1 calc R . .
C30 C 0.8320(4) -0.1513(2) 0.33626(17) 0.0273(12) Uani 1 1 d . . .
H30A H 0.7703 -0.1882 0.3281 0.033 Uiso 1 1 calc R . .
H30B H 0.8681 -0.1427 0.3075 0.033 Uiso 1 1 calc R . .
C31 C 0.7703(3) -0.0324(2) 0.25532(16) 0.0224(11) Uani 1 1 d . . .
H31 H 0.8284 -0.0602 0.2579 0.027 Uiso 1 1 calc R . .
C32 C 0.8226(4) 0.0442(2) 0.25784(17) 0.0300(12) Uani 1 1 d . . .
H32A H 0.7677 0.0738 0.2552 0.036 Uiso 1 1 calc R . .
H32B H 0.8657 0.0547 0.2892 0.036 Uiso 1 1 calc R . .
C33 C 0.8915(4) 0.0614(3) 0.21837(18) 0.0372(14) Uani 1 1 d . . .
H33A H 0.9212 0.1114 0.2204 0.045 Uiso 1 1 calc R . .
H33B H 0.9504 0.0352 0.2227 0.045 Uiso 1 1 calc R . .
C34 C 0.8302(4) 0.0436(3) 0.17002(19) 0.0413(14) Uani 1 1 d . . .
H34A H 0.8774 0.0532 0.1451 0.050 Uiso 1 1 calc R . .
H34B H 0.7752 0.0729 0.1644 0.050 Uiso 1 1 calc R . .
C35 C 0.7797(4) -0.0324(2) 0.16674(18) 0.0367(13) Uani 1 1 d . . .
H35A H 0.8349 -0.0617 0.1697 0.044 Uiso 1 1 calc R . .
H35B H 0.7375 -0.0428 0.1352 0.044 Uiso 1 1 calc R . .
C36 C 0.7092(4) -0.0496(3) 0.20628(17) 0.0337(13) Uani 1 1 d . . .
H36A H 0.6509 -0.0228 0.2018 0.040 Uiso 1 1 calc R . .
H36B H 0.6787 -0.0995 0.2040 0.040 Uiso 1 1 calc R . .
Ir2 Ir 0.008695(15) 0.533158(9) 0.182025(7) 0.02283(6) Uani 1 1 d . . .
H0B H 0.031(3) 0.4618(19) 0.1747(14) 0.027 Uiso 1 1 d . . .
P11 P -0.09606(10) 0.48573(6) 0.23887(4) 0.0225(3) Uani 1 1 d . . .
P12 P 0.12016(10) 0.55340(6) 0.12237(4) 0.0233(3) Uani 1 1 d . . .
C101 C -0.0200(4) 0.5334(2) 0.29147(17) 0.0302(11) Uani 1 1 d U . .
H101 H -0.0465 0.5165 0.3218 0.036 Uiso 1 1 calc R . .
C102 C -0.0282(4) 0.6102(3) 0.28376(19) 0.0442(13) Uani 1 1 d U . .
H10C H 0.0108 0.6390 0.3112 0.053 Uiso 1 1 calc R . .
H10D H -0.1025 0.6163 0.2812 0.053 Uiso 1 1 calc R . .
C103 C 0.0186(5) 0.6338(3) 0.2370(2) 0.0511(14) Uani 1 1 d U . .
H103 H 0.0016 0.6778 0.2229 0.061 Uiso 1 1 calc R . .
C104 C 0.1086(5) 0.6142(3) 0.22798(18) 0.0440(13) Uani 1 1 d U . .
H104 H 0.1635 0.6478 0.2146 0.053 Uiso 1 1 calc R . .
C105 C 0.1306(4) 0.5504(3) 0.24414(17) 0.0380(12) Uani 1 1 d U . .
H105 H 0.2006 0.5401 0.2383 0.046 Uiso 1 1 calc R . .
C106 C 0.0943(4) 0.5247(3) 0.29015(17) 0.0330(11) Uani 1 1 d U . .
H10E H 0.1391 0.5512 0.3172 0.040 Uiso 1 1 calc R . .
H10F H 0.1005 0.4752 0.2933 0.040 Uiso 1 1 calc R . .
C107 C -0.2314(3) 0.5034(2) 0.23829(16) 0.0217(11) Uani 1 1 d . . .
H107 H -0.2294 0.5512 0.2258 0.026 Uiso 1 1 calc R . .
C108 C -0.2710(4) 0.5065(2) 0.28713(17) 0.0293(12) Uani 1 1 d . . .
H10G H -0.2811 0.4595 0.3004 0.035 Uiso 1 1 calc R . .
H10H H -0.2181 0.5370 0.3094 0.035 Uiso 1 1 calc R . .
C109 C -0.3742(4) 0.5340(3) 0.28285(19) 0.0358(13) Uani 1 1 d . . .
H10I H -0.3990 0.5345 0.3146 0.043 Uiso 1 1 calc R . .
H10J H -0.3630 0.5821 0.2717 0.043 Uiso 1 1 calc R . .
C110 C -0.4565(4) 0.4893(3) 0.24825(19) 0.0400(14) Uani 1 1 d . . .
H11C H -0.5214 0.5098 0.2446 0.048 Uiso 1 1 calc R . .
H11D H -0.4732 0.4425 0.2612 0.048 Uiso 1 1 calc R . .
C111 C -0.4190(4) 0.4833(3) 0.19947(18) 0.0399(14) Uani 1 1 d . . .
H11E H -0.4721 0.4510 0.1785 0.048 Uiso 1 1 calc R . .
H11F H -0.4107 0.5292 0.1847 0.048 Uiso 1 1 calc R . .
C112 C -0.3147(4) 0.4569(2) 0.20403(17) 0.0298(12) Uani 1 1 d . . .
H11G H -0.2903 0.4556 0.1722 0.036 Uiso 1 1 calc R . .
H11H H -0.3247 0.4091 0.2159 0.036 Uiso 1 1 calc R . .
C113 C -0.0934(4) 0.3936(2) 0.24965(17) 0.0287(12) Uani 1 1 d . . .
H113 H -0.0176 0.3902 0.2574 0.034 Uiso 1 1 calc R . .
C114 C -0.1333(4) 0.3445(2) 0.2060(2) 0.0404(14) Uani 1 1 d . . .
H11I H -0.0978 0.3621 0.1784 0.048 Uiso 1 1 calc R . .
H11J H -0.2095 0.3430 0.1976 0.048 Uiso 1 1 calc R . .
C115 C -0.1114(5) 0.2710(3) 0.2171(2) 0.0525(17) Uani 1 1 d . . .
H11K H -0.1418 0.2393 0.1897 0.063 Uiso 1 1 calc R . .
H11L H -0.0348 0.2718 0.2218 0.063 Uiso 1 1 calc R . .
C116 C -0.1581(5) 0.2439(3) 0.2620(2) 0.0591(18) Uani 1 1 d . . .
H11M H -0.2354 0.2365 0.2556 0.071 Uiso 1 1 calc R . .
H11N H -0.1370 0.1986 0.2698 0.071 Uiso 1 1 calc R . .
C117 C -0.1223(4) 0.2936(3) 0.3043(2) 0.0490(16) Uani 1 1 d . . .
H11O H -0.0461 0.2960 0.3135 0.059 Uiso 1 1 calc R . .
H11P H -0.1587 0.2761 0.3317 0.059 Uiso 1 1 calc R . .
C118 C -0.1447(4) 0.3659(2) 0.29302(18) 0.0342(13) Uani 1 1 d . . .
H11Q H -0.1176 0.3975 0.3209 0.041 Uiso 1 1 calc R . .
H11R H -0.2213 0.3644 0.2867 0.041 Uiso 1 1 calc R . .
C119 C 0.0232(4) 0.5577(2) 0.06980(17) 0.0301(11) Uani 1 1 d U . .
H119 H 0.0550 0.5530 0.0397 0.036 Uiso 1 1 calc R . .
C120 C -0.0674(4) 0.4974(2) 0.07350(17) 0.0327(11) Uani 1 1 d U . .
H12C H -0.1227 0.4974 0.0463 0.039 Uiso 1 1 calc R . .
H12D H -0.0417 0.4526 0.0727 0.039 Uiso 1 1 calc R . .
C121 C -0.1115(4) 0.5063(3) 0.12009(17) 0.0364(12) Uani 1 1 d U . .
H121 H -0.1729 0.4706 0.1257 0.044 Uiso 1 1 calc R . .
C122 C -0.1140(4) 0.5747(3) 0.13700(18) 0.0407(12) Uani 1 1 d U . .
H122 H -0.1770 0.5795 0.1529 0.049 Uiso 1 1 calc R . .
C123 C -0.0698(5) 0.6362(3) 0.1137(2) 0.0559(14) Uani 1 1 d U . .
H12E H -0.0165 0.6645 0.1371 0.067 Uiso 1 1 calc R . .
H12F H -0.1260 0.6637 0.1050 0.067 Uiso 1 1 calc R . .
C124 C -0.0208(4) 0.6249(3) 0.0709(2) 0.0447(13) Uani 1 1 d U . .
H12G H 0.0366 0.6643 0.0683 0.054 Uiso 1 1 calc R . .
H12H H -0.0735 0.6251 0.0426 0.054 Uiso 1 1 calc R . .
C125 C 0.2183(4) 0.6335(2) 0.12268(17) 0.0288(12) Uani 1 1 d . . .
H125 H 0.1843 0.6710 0.1351 0.035 Uiso 1 1 calc R . .
C126 C 0.3177(4) 0.6332(2) 0.15748(18) 0.0348(13) Uani 1 1 d . . .
H12I H 0.3603 0.6015 0.1449 0.042 Uiso 1 1 calc R . .
H12J H 0.2982 0.6159 0.1885 0.042 Uiso 1 1 calc R . .
C127 C 0.3826(4) 0.7062(3) 0.16467(19) 0.0439(15) Uani 1 1 d . . .
H12K H 0.3420 0.7372 0.1795 0.053 Uiso 1 1 calc R . .
H12L H 0.4473 0.7045 0.1865 0.053 Uiso 1 1 calc R . .
C128 C 0.4113(5) 0.7352(3) 0.11697(19) 0.0446(15) Uani 1 1 d . . .
H12M H 0.4467 0.7840 0.1219 0.054 Uiso 1 1 calc R . .
H12N H 0.4610 0.7084 0.1047 0.054 Uiso 1 1 calc R . .
C129 C 0.3159(4) 0.7317(2) 0.08050(19) 0.0425(15) Uani 1 1 d . . .
H12O H 0.3383 0.7465 0.0494 0.051 Uiso 1 1 calc R . .
H12P H 0.2716 0.7643 0.0904 0.051 Uiso 1 1 calc R . .
C130 C 0.2513(4) 0.6589(2) 0.07460(17) 0.0351(13) Uani 1 1 d . . .
H13A H 0.2932 0.6268 0.0620 0.042 Uiso 1 1 calc R . .
H13B H 0.1882 0.6593 0.0514 0.042 Uiso 1 1 calc R . .
C131 C 0.1806(4) 0.4769(2) 0.10950(17) 0.0281(12) Uani 1 1 d . . .
H131 H 0.1202 0.4385 0.1007 0.034 Uiso 1 1 calc R . .
C132 C 0.2452(4) 0.4509(2) 0.15223(17) 0.0333(13) Uani 1 1 d . . .
H13C H 0.2047 0.4465 0.1798 0.040 Uiso 1 1 calc R . .
H13D H 0.3102 0.4847 0.1612 0.040 Uiso 1 1 calc R . .
C133 C 0.2728(4) 0.3806(3) 0.13981(19) 0.0393(14) Uani 1 1 d . . .
H13E H 0.3168 0.3651 0.1673 0.047 Uiso 1 1 calc R . .
H13F H 0.2077 0.3460 0.1337 0.047 Uiso 1 1 calc R . .
C134 C 0.3309(4) 0.3838(3) 0.0963(2) 0.0437(15) Uani 1 1 d . . .
H13G H 0.4002 0.4137 0.1038 0.052 Uiso 1 1 calc R . .
H13H H 0.3427 0.3367 0.0879 0.052 Uiso 1 1 calc R . .
C135 C 0.2697(4) 0.4121(3) 0.05427(19) 0.0397(14) Uani 1 1 d . . .
H13I H 0.2047 0.3788 0.0441 0.048 Uiso 1 1 calc R . .
H13J H 0.3119 0.4173 0.0273 0.048 Uiso 1 1 calc R . .
C136 C 0.2417(4) 0.4824(2) 0.06689(17) 0.0329(13) Uani 1 1 d . . .
H13K H 0.3066 0.5168 0.0743 0.040 Uiso 1 1 calc R . .
H13L H 0.1992 0.4986 0.0392 0.040 Uiso 1 1 calc R . .
B501 B 0.7814(4) 0.2934(3) 0.55026(19) 0.0218(13) Uani 1 1 d . . .
C501 C 0.6824(3) 0.3079(2) 0.51282(16) 0.0203(11) Uani 1 1 d . . .
C502 C 0.5794(4) 0.2778(2) 0.51799(17) 0.0241(11) Uani 1 1 d . . .
H502 H 0.5668 0.2530 0.5461 0.029 Uiso 1 1 calc R . .
C503 C 0.4951(4) 0.2824(2) 0.48414(16) 0.0247(11) Uani 1 1 d D A .
C504 C 0.5101(4) 0.3171(2) 0.44203(17) 0.0280(12) Uani 1 1 d . . .
H504 H 0.4529 0.3203 0.4184 0.034 Uiso 1 1 calc R . .
C505 C 0.6117(3) 0.3470(2) 0.43586(16) 0.0241(11) Uani 1 1 d D B .
C506 C 0.6949(4) 0.3428(2) 0.47025(16) 0.0239(11) Uani 1 1 d . . .
H506 H 0.7631 0.3643 0.4648 0.029 Uiso 1 1 calc R . .
C507 C 0.3877(4) 0.2479(2) 0.49240(15) 0.0387(14) Uani 1 1 d D . .
F1 F 0.3121(5) 0.2605(11) 0.4595(5) 0.069(4) Uani 0.52(4) 1 d PDU A 1
F2 F 0.3630(8) 0.2658(9) 0.5348(4) 0.050(3) Uani 0.52(4) 1 d PDU A 1
F3 F 0.3798(9) 0.1781(3) 0.4926(8) 0.059(3) Uani 0.52(4) 1 d PDU A 1
F101 F 0.3760(8) 0.2416(11) 0.5385(2) 0.050(3) Uani 0.48(4) 1 d PDU A 2
F102 F 0.3604(11) 0.1846(6) 0.4723(8) 0.063(4) Uani 0.48(4) 1 d PDU A 2
F103 F 0.3135(6) 0.2842(9) 0.4742(8) 0.064(4) Uani 0.48(4) 1 d PDU A 2
C508 C 0.6297(3) 0.3824(2) 0.39045(18) 0.0351(13) Uani 1 1 d D . .
F4 F 0.5966(5) 0.3426(2) 0.35205(12) 0.0631(17) Uani 0.819(7) 1 d PDU B 1
F5 F 0.5816(4) 0.4376(2) 0.38419(16) 0.0685(17) Uani 0.819(7) 1 d PDU B 1
F6 F 0.7301(3) 0.4088(3) 0.38741(14) 0.0595(16) Uani 0.819(7) 1 d PDU B 1
F104 F 0.6906(14) 0.4429(5) 0.3962(4) 0.043(5) Uani 0.181(7) 1 d PDU B 2
F105 F 0.6748(16) 0.3444(7) 0.3621(5) 0.052(5) Uani 0.181(7) 1 d PDU B 2
F106 F 0.5420(8) 0.3922(11) 0.3644(5) 0.064(5) Uani 0.181(7) 1 d PDU B 2
C509 C 0.8100(3) 0.2222(2) 0.52799(15) 0.0204(11) Uani 1 1 d . . .
C510 C 0.7547(3) 0.1571(2) 0.53660(15) 0.0209(11) Uani 1 1 d . . .
H510 H 0.7007 0.1542 0.5566 0.025 Uiso 1 1 calc R . .
C511 C 0.7753(4) 0.0962(2) 0.51715(16) 0.0236(11) Uani 1 1 d . . .
C512 C 0.8525(4) 0.0985(2) 0.48763(16) 0.0260(11) Uani 1 1 d . . .
H512 H 0.8678 0.0570 0.4746 0.031 Uiso 1 1 calc R . .
C513 C 0.9073(3) 0.1623(2) 0.47745(16) 0.0248(11) Uani 1 1 d D C .
C514 C 0.8848(4) 0.2226(2) 0.49646(16) 0.0246(11) Uani 1 1 d . . .
H514 H 0.9215 0.2659 0.4878 0.029 Uiso 1 1 calc R . .
C515 C 0.7156(4) 0.0285(3) 0.5300(2) 0.0371(13) Uani 1 1 d . . .
F7 F 0.6121(2) 0.02720(15) 0.52461(12) 0.0551(9) Uani 1 1 d U . .
F8 F 0.7398(3) 0.01549(15) 0.57628(11) 0.0615(10) Uani 1 1 d U . .
F9 F 0.7311(3) -0.02537(14) 0.50492(13) 0.0673(11) Uani 1 1 d U . .
C516 C 0.9917(4) 0.1664(2) 0.44559(18) 0.0398(14) Uani 1 1 d D . .
F10 F 1.0511(7) 0.2269(3) 0.4453(4) 0.064(3) Uani 0.525(12) 1 d PDU C 1
F11 F 0.9593(5) 0.1475(7) 0.4013(2) 0.069(3) Uani 0.525(12) 1 d PDU C 1
F12 F 1.0581(7) 0.1227(5) 0.4600(4) 0.085(3) Uani 0.525(12) 1 d PDU C 1
F110 F 1.0102(9) 0.1066(3) 0.4324(5) 0.071(3) Uani 0.475(12) 1 d PDU C 2
F111 F 1.0796(5) 0.2037(6) 0.4636(3) 0.063(3) Uani 0.475(12) 1 d PDU C 2
F112 F 0.9640(7) 0.1974(8) 0.4049(3) 0.078(3) Uani 0.475(12) 1 d PDU C 2
C517 C 0.8836(4) 0.3568(2) 0.55644(16) 0.0214(11) Uani 1 1 d . . .
C518 C 0.9844(4) 0.3431(2) 0.56896(16) 0.0241(11) Uani 1 1 d . . .
H518 H 0.9939 0.2962 0.5719 0.029 Uiso 1 1 calc R . .
C519 C 1.0711(4) 0.3945(2) 0.57735(16) 0.0252(11) Uani 1 1 d . . .
C520 C 1.0603(4) 0.4637(2) 0.57508(16) 0.0254(12) Uani 1 1 d . . .
H520 H 1.1197 0.4994 0.5811 0.031 Uiso 1 1 calc R . .
C521 C 0.9609(4) 0.4795(2) 0.56383(16) 0.0250(11) Uani 1 1 d . . .
C522 C 0.8740(4) 0.4270(2) 0.55461(15) 0.0220(11) Uani 1 1 d . . .
H522 H 0.8066 0.4391 0.5469 0.026 Uiso 1 1 calc R . .
C523 C 1.1773(4) 0.3752(3) 0.5891(2) 0.0350(13) Uani 1 1 d . . .
F13 F 1.1960(2) 0.32954(16) 0.55747(12) 0.0583(9) Uani 1 1 d U . .
F14 F 1.1889(2) 0.34565(16) 0.63180(12) 0.0525(9) Uani 1 1 d U . .
F15 F 1.2551(2) 0.42884(15) 0.59095(12) 0.0550(9) Uani 1 1 d U . .
C524 C 0.9472(4) 0.5536(2) 0.5645(2) 0.0337(13) Uani 1 1 d . . .
F16 F 1.0273(3) 0.59615(14) 0.54969(13) 0.0615(10) Uani 1 1 d U . .
F17 F 0.9413(3) 0.57658(15) 0.60857(12) 0.0647(10) Uani 1 1 d U . .
F18 F 0.8626(3) 0.56602(14) 0.53798(13) 0.0611(10) Uani 1 1 d U . .
C525 C 0.7506(3) 0.2842(2) 0.60413(16) 0.0195(11) Uani 1 1 d . . .
C526 C 0.7936(3) 0.2410(2) 0.63711(16) 0.0234(11) Uani 1 1 d . . .
H526 H 0.8404 0.2130 0.6271 0.028 Uiso 1 1 calc R . .
C527 C 0.7711(3) 0.2370(2) 0.68381(16) 0.0240(11) Uani 1 1 d D D .
C528 C 0.7040(4) 0.2771(2) 0.70000(16) 0.0254(11) Uani 1 1 d . . .
H528 H 0.6883 0.2743 0.7320 0.031 Uiso 1 1 calc R . .
C529 C 0.6605(3) 0.3211(2) 0.66887(15) 0.0224(11) Uani 1 1 d D E .
C530 C 0.6840(3) 0.3247(2) 0.62252(17) 0.0230(11) Uani 1 1 d . . .
H530 H 0.6538 0.3561 0.6020 0.028 Uiso 1 1 calc R . .
C531 C 0.8195(4) 0.1889(3) 0.71613(17) 0.0426(15) Uani 1 1 d D . .
F19 F 0.7810(12) 0.1822(9) 0.7584(3) 0.071(3) Uani 0.60(3) 1 d PDU D 1
F20 F 0.9238(4) 0.2032(5) 0.7240(5) 0.046(3) Uani 0.60(3) 1 d PDU D 1
F21 F 0.7963(8) 0.1226(2) 0.6967(4) 0.045(2) Uani 0.60(3) 1 d PDU D 1
F119 F 0.9226(6) 0.1901(9) 0.7110(5) 0.043(4) Uani 0.40(3) 1 d PDU D 2
F120 F 0.7739(11) 0.1231(3) 0.7108(6) 0.043(4) Uani 0.40(3) 1 d PDU D 2
F121 F 0.8215(13) 0.2079(7) 0.76293(19) 0.042(4) Uani 0.40(3) 1 d PDU D 2
C532 C 0.5865(4) 0.3652(2) 0.68445(15) 0.0354(13) Uani 1 1 d D . .
F22 F 0.5629(9) 0.3534(6) 0.7279(2) 0.053(3) Uani 0.61(2) 1 d PDU E 1
F23 F 0.6240(7) 0.4325(2) 0.6826(6) 0.064(3) Uani 0.61(2) 1 d PDU E 1
F24 F 0.4959(5) 0.3552(6) 0.6557(3) 0.046(2) Uani 0.61(2) 1 d PDU E 1
F122 F 0.5214(12) 0.3837(10) 0.6499(3) 0.052(4) Uani 0.39(2) 1 d PDU E 2
F123 F 0.5278(13) 0.3332(6) 0.7161(6) 0.054(4) Uani 0.39(2) 1 d PDU E 2
F124 F 0.6370(7) 0.4234(6) 0.7072(7) 0.060(4) Uani 0.39(2) 1 d PDU E 2
B701 B 0.2702(4) 0.1832(3) 0.9742(2) 0.0248(13) Uani 1 1 d . . .
C701 C 0.1988(4) 0.1842(2) 1.01800(17) 0.0252(11) Uani 1 1 d . . .
C702 C 0.1215(4) 0.2258(2) 1.01742(17) 0.0268(12) Uani 1 1 d . . .
H702 H 0.1096 0.2531 0.9903 0.032 Uiso 1 1 calc R . .
C703 C 0.0606(4) 0.2294(2) 1.05481(18) 0.0275(12) Uani 1 1 d . . .
C704 C 0.0791(4) 0.1912(3) 1.09488(17) 0.0319(13) Uani 1 1 d . . .
H704 H 0.0393 0.1932 1.1207 0.038 Uiso 1 1 calc R . .
C705 C 0.1551(4) 0.1503(2) 1.09722(17) 0.0300(12) Uani 1 1 d . . .
C706 C 0.2139(4) 0.1475(2) 1.06012(17) 0.0297(12) Uani 1 1 d . . .
H706 H 0.2671 0.1196 1.0632 0.036 Uiso 1 1 calc R . .
C707 C -0.0240(4) 0.2717(3) 1.0500(2) 0.0381(14) Uani 1 1 d . . .
F301 F -0.0958(2) 0.25257(15) 1.01283(12) 0.0516(9) Uani 1 1 d U . .
F302 F 0.0120(2) 0.33911(15) 1.04256(13) 0.0594(10) Uani 1 1 d U . .
F303 F -0.0751(3) 0.2705(2) 1.08773(13) 0.0784(12) Uani 1 1 d U . .
C708 C 0.1699(5) 0.1074(4) 1.1400(2) 0.0568(17) Uani 1 1 d . . .
F304 F 0.2496(3) 0.07366(18) 1.14109(11) 0.0623(10) Uani 1 1 d U . .
F305 F 0.0854(3) 0.0601(2) 1.14419(15) 0.1030(16) Uani 1 1 d U . .
F306 F 0.1864(4) 0.1464(2) 1.18033(14) 0.1085(16) Uani 1 1 d U . .
C709 C 0.3655(4) 0.2498(2) 0.98437(17) 0.0264(12) Uani 1 1 d . . .
C710 C 0.3595(4) 0.3128(2) 0.96217(16) 0.0264(12) Uani 1 1 d . . .
H710 H 0.2983 0.3169 0.9413 0.032 Uiso 1 1 calc R . .
C711 C 0.4404(4) 0.3701(2) 0.96955(16) 0.0279(12) Uani 1 1 d D F .
C712 C 0.5279(4) 0.3668(2) 1.00081(17) 0.0290(12) Uani 1 1 d . . .
H712 H 0.5832 0.4054 1.0058 0.035 Uiso 1 1 calc R . .
C713 C 0.5346(4) 0.3061(3) 1.02505(17) 0.0290(12) Uani 1 1 d . . .
C714 C 0.4554(4) 0.2486(2) 1.01627(16) 0.0254(11) Uani 1 1 d . . .
H714 H 0.4629 0.2072 1.0326 0.030 Uiso 1 1 calc R . .
C715 C 0.4311(4) 0.4312(3) 0.93984(17) 0.0415(14) Uani 1 1 d D . .
F307 F 0.3494(7) 0.4624(5) 0.9511(5) 0.043(3) Uani 0.52(3) 1 d PDU F 1
F308 F 0.4030(16) 0.4148(4) 0.89312(19) 0.072(3) Uani 0.52(3) 1 d PDU F 1
F309 F 0.5136(6) 0.4812(4) 0.9441(5) 0.048(3) Uani 0.52(3) 1 d PDU F 1
F407 F 0.4601(15) 0.4207(5) 0.8959(3) 0.055(4) Uani 0.48(3) 1 d PDU F 2
F408 F 0.4999(9) 0.4884(4) 0.9573(4) 0.041(3) Uani 0.48(3) 1 d PDU F 2
F409 F 0.3377(6) 0.4491(6) 0.9333(6) 0.050(3) Uani 0.48(3) 1 d PDU F 2
C716 C 0.6281(4) 0.3047(3) 1.0609(2) 0.0441(15) Uani 1 1 d . . .
F310 F 0.6276(3) 0.34348(19) 1.09986(12) 0.0713(11) Uani 1 1 d U . .
F311 F 0.7175(3) 0.3300(2) 1.04456(13) 0.0804(12) Uani 1 1 d U . .
F312 F 0.6362(3) 0.24196(19) 1.07693(14) 0.0821(12) Uani 1 1 d U . .
C717 C 0.3128(4) 0.1096(2) 0.96886(16) 0.0262(12) Uani 1 1 d . . .
C718 C 0.4065(4) 0.1046(2) 0.95050(16) 0.0276(12) Uani 1 1 d . . .
H718 H 0.4526 0.1461 0.9454 0.033 Uiso 1 1 calc R . .
C719 C 0.4350(4) 0.0416(3) 0.93935(18) 0.0345(13) Uani 1 1 d . . .
C720 C 0.3713(5) -0.0196(3) 0.94692(18) 0.0394(14) Uani 1 1 d . G .
H720 H 0.3909 -0.0627 0.9398 0.047 Uiso 1 1 calc R . .
C721 C 0.2780(4) -0.0173(2) 0.96507(17) 0.0402(14) Uani 1 1 d D . .
C722 C 0.2501(4) 0.0460(2) 0.97547(17) 0.0324(12) Uani 1 1 d . G .
H722 H 0.1854 0.0461 0.9876 0.039 Uiso 1 1 calc R . .
C723 C 0.5310(5) 0.0401(3) 0.9157(2) 0.0461(15) Uani 1 1 d . . .
F313 F 0.6054(3) 0.09369(19) 0.92695(16) 0.0852(13) Uani 1 1 d U . .
F314 F 0.5102(3) 0.0369(2) 0.86869(14) 0.0973(14) Uani 1 1 d U . .
F315 F 0.5754(3) -0.01487(19) 0.92648(14) 0.0792(12) Uani 1 1 d U . .
C724 C 0.2141(6) -0.0849(4) 0.9750(3) 0.0530(18) Uani 0.571(7) 1 d PDU G 1
F316 F 0.2674(5) -0.1365(3) 0.9800(3) 0.083(3) Uani 0.571(7) 1 d PDU G 1
F317 F 0.1376(7) -0.1039(4) 0.9402(3) 0.098(4) Uani 0.571(7) 1 d PDU G 1
F318 F 0.1690(6) -0.0829(3) 1.0139(3) 0.069(3) Uani 0.571(7) 1 d PDU G 1
C824 C 0.1986(7) -0.0807(4) 0.9704(3) 0.0530(18) Uani 0.429(7) 1 d PDU G 2
F416 F 0.1001(5) -0.0720(4) 0.9661(5) 0.090(4) Uani 0.429(7) 1 d PDU G 2
F417 F 0.2141(9) -0.1093(6) 1.0122(3) 0.097(4) Uani 0.429(7) 1 d PDU G 2
F418 F 0.2002(9) -0.1304(4) 0.9386(4) 0.075(3) Uani 0.429(7) 1 d PDU G 2
C725 C 0.1994(4) 0.1873(2) 0.92240(16) 0.0236(11) Uani 1 1 d . . .
C726 C 0.2451(4) 0.2149(2) 0.88208(17) 0.0291(12) Uani 1 1 d . . .
H726 H 0.3185 0.2313 0.8854 0.035 Uiso 1 1 calc R . .
C727 C 0.1881(4) 0.2191(2) 0.83866(17) 0.0285(12) Uani 1 1 d . . .
C728 C 0.0816(4) 0.1922(2) 0.83105(18) 0.0347(13) Uani 1 1 d . . .
H728 H 0.0418 0.1949 0.8009 0.042 Uiso 1 1 calc R . .
C729 C 0.0358(4) 0.1614(2) 0.86916(18) 0.0321(12) Uani 1 1 d . . .
C730 C 0.0928(4) 0.1598(2) 0.91360(17) 0.0291(12) Uani 1 1 d . . .
H730 H 0.0582 0.1393 0.9390 0.035 Uiso 1 1 calc R . .
C731 C 0.2410(5) 0.2563(3) 0.8001(2) 0.0428(15) Uani 1 1 d . . .
F319 F 0.3352(3) 0.24047(16) 0.79596(12) 0.0674(11) Uani 1 1 d U . .
F320 F 0.2600(3) 0.32508(15) 0.80811(11) 0.0632(10) Uani 1 1 d U . .
F321 F 0.1870(3) 0.2465(2) 0.75726(12) 0.0864(13) Uani 1 1 d U . .
C732 C -0.0789(5) 0.1324(4) 0.8612(2) 0.0537(17) Uani 1 1 d . . .
F322 F -0.1080(2) 0.09549(16) 0.82079(12) 0.0558(9) Uani 1 1 d U . .
F323 F -0.1375(3) 0.1826(2) 0.85909(15) 0.0922(14) Uani 1 1 d U . .
F324 F -0.1100(3) 0.0903(2) 0.89558(13) 0.1013(15) Uani 1 1 d U . .
C901 C 0.2135(4) 0.3228(3) 0.27352(19) 0.060(2) Uani 0.734(6) 1 d PGDU H 1
C902 C 0.1688(4) 0.2951(3) 0.3129(2) 0.056(2) Uani 0.734(6) 1 d PGDU H 1
H902 H 0.1133 0.2566 0.3088 0.067 Uiso 0.734(6) 1 calc PR H 1
C903 C 0.2053(6) 0.3238(4) 0.3582(2) 0.061(2) Uani 0.734(6) 1 d PGDU H 1
H903 H 0.1747 0.3049 0.3851 0.073 Uiso 0.734(6) 1 calc PR H 1
C904 C 0.2864(6) 0.3802(4) 0.36410(19) 0.060(2) Uani 0.734(6) 1 d PGDU H 1
H904 H 0.3114 0.3998 0.3951 0.072 Uiso 0.734(6) 1 calc PR H 1
C905 C 0.3311(6) 0.4079(3) 0.3247(2) 0.056(2) Uani 0.734(6) 1 d PGDU H 1
H905 H 0.3866 0.4465 0.3288 0.068 Uiso 0.734(6) 1 calc PR H 1
C906 C 0.2946(5) 0.3792(3) 0.2795(2) 0.059(2) Uani 0.734(6) 1 d PGDU H 1
H906 H 0.3252 0.3982 0.2525 0.071 Uiso 0.734(6) 1 calc PR H 1
F901 F 0.1816(5) 0.2975(3) 0.2317(2) 0.121(2) Uani 0.734(6) 1 d PDU H 1
C911 C 0.1691(10) 0.2964(6) 0.2965(4) 0.057(3) Uani 0.266(6) 1 d PGDU H 2
C912 C 0.1869(15) 0.3084(9) 0.3456(4) 0.057(3) Uani 0.266(6) 1 d PGDU H 2
H912 H 0.1501 0.2777 0.3661 0.069 Uiso 0.266(6) 1 calc PR H 2
C913 C 0.2585(18) 0.3655(11) 0.3648(5) 0.057(3) Uani 0.266(6) 1 d PGDU H 2
H913 H 0.2706 0.3737 0.3983 0.069 Uiso 0.266(6) 1 calc PR H 2
C914 C 0.3123(16) 0.4105(10) 0.3349(8) 0.059(3) Uani 0.266(6) 1 d PGDU H 2
H914 H 0.3612 0.4495 0.3479 0.070 Uiso 0.266(6) 1 calc PR H 2
C915 C 0.2945(17) 0.3984(9) 0.2858(7) 0.057(3) Uani 0.266(6) 1 d PGDU H 2
H915 H 0.3313 0.4292 0.2653 0.069 Uiso 0.266(6) 1 calc PR H 2
C916 C 0.2229(15) 0.3414(8) 0.2666(5) 0.060(3) Uani 0.266(6) 1 d PGDU H 2
H916 H 0.2107 0.3331 0.2331 0.072 Uiso 0.266(6) 1 calc PR H 2
F911 F 0.1038(12) 0.2442(8) 0.2795(6) 0.121(2) Uani 0.266(6) 1 d PDU H 2
C921 C 0.5718(5) 0.4879(3) 0.5358(2) 0.0564(17) Uani 1 1 d D I 1
H921 H 0.6227 0.4792 0.5610 0.068 Uiso 0.50 1 calc PR I 3
C922 C 0.4707(5) 0.4541(3) 0.5343(2) 0.0595(18) Uani 1 1 d D . 1
H922 H 0.4514 0.4226 0.5584 0.071 Uiso 1 1 calc R . 1
C923 C 0.6009(5) 0.5338(3) 0.5016(2) 0.0603(18) Uani 1 1 d D . 1
H923 H 0.6713 0.5571 0.5032 0.072 Uiso 1 1 calc R . 1
F921 F 0.6390(5) 0.4760(3) 0.5698(2) 0.064(2) Uani 0.50 1 d PDU J 2
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'
F F 0.0171 0.0103 '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'
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
C4 Ir1 C3 38.67(17) .
C4 Ir1 C21 142.49(19) .
C3 Ir1 C21 178.69(18) .
C4 Ir1 C22 106.88(19) .
C3 Ir1 C22 144.42(18) .
C21 Ir1 C22 36.50(17) .
C4 Ir1 P1 99.78(13) .
C3 Ir1 P1 82.68(12) .
C21 Ir1 P1 96.27(13) .
C22 Ir1 P1 100.15(14) .
C4 Ir1 P2 91.94(13) .
C3 Ir1 P2 98.23(12) .
C21 Ir1 P2 82.52(12) .
C22 Ir1 P2 89.80(13) .
P1 Ir1 P2 161.62(4) .
C4 Ir1 C5 34.53(16) .
C3 Ir1 C5 62.52(17) .
C21 Ir1 C5 118.12(18) .
C22 Ir1 C5 82.88(18) .
P1 Ir1 C5 80.00(12) .
P2 Ir1 C5 116.82(12) .
C4 Ir1 H0A 135.6(15) .
C3 Ir1 H0A 101.0(14) .
C21 Ir1 H0A 78.2(14) .
C22 Ir1 H0A 114.5(14) .
P1 Ir1 H0A 88.3(14) .
P2 Ir1 H0A 73.5(14) .
C5 Ir1 H0A 160.7(14) .
C1 P1 C7 107.3(2) .
C1 P1 C13 105.9(2) .
C7 P1 C13 110.7(2) .
C1 P1 Ir1 96.48(16) .
C7 P1 Ir1 112.93(15) .
C13 P1 Ir1 121.34(15) .
C19 P2 C25 104.1(2) .
C19 P2 C31 108.3(2) .
C25 P2 C31 103.1(2) .
C19 P2 Ir1 100.94(15) .
C25 P2 Ir1 123.50(15) .
C31 P2 Ir1 115.64(15) .
C2 C1 C6 109.1(4) .
C2 C1 P1 106.6(3) .
C6 C1 P1 104.7(3) .
C2 C1 H1 112.0 .
C6 C1 H1 112.0 .
P1 C1 H1 112.0 .
C3 C2 C1 109.7(4) .
C3 C2 H2A 109.7 .
C1 C2 H2A 109.7 .
C3 C2 H2B 109.7 .
C1 C2 H2B 109.7 .
H2A C2 H2B 108.2 .
C4 C3 C2 117.4(4) .
C4 C3 Ir1 69.4(3) .
C2 C3 Ir1 114.7(3) .
C4 C3 H3 115.8 .
C2 C3 H3 115.8 .
Ir1 C3 H3 115.8 .
C5 C4 C3 116.2(5) .
C5 C4 Ir1 82.1(3) .
C3 C4 Ir1 72.0(3) .
C5 C4 H4 121.7 .
C3 C4 H4 121.7 .
Ir1 C4 H4 121.7 .
C4 C5 C6 121.2(4) .
C4 C5 Ir1 63.4(3) .
C6 C5 Ir1 110.5(3) .
C4 C5 H5 116.7 .
C6 C5 H5 116.7 .
Ir1 C5 H5 116.7 .
C5 C6 C1 110.5(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 110.3(4) .
C12 C7 P1 115.3(3) .
C8 C7 P1 114.9(3) .
C12 C7 H7 105.0 .
C8 C7 H7 105.0 .
P1 C7 H7 105.0 .
C9 C8 C7 109.9(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 112.0(4) .
C10 C9 H9A 109.2 .
C8 C9 H9A 109.2 .
C10 C9 H9B 109.2 .
C8 C9 H9B 109.2 .
H9A C9 H9B 107.9 .
C9 C10 C11 110.9(5) .
C9 C10 H10A 109.5 .
C11 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
C11 C10 H10B 109.5 .
H10A C10 H10B 108.1 .
C10 C11 C12 111.8(4) .
C10 C11 H11A 109.3 .
C12 C11 H11A 109.3 .
C10 C11 H11B 109.3 .
C12 C11 H11B 109.3 .
H11A C11 H11B 107.9 .
C7 C12 C11 110.5(4) .
C7 C12 H12A 109.5 .
C11 C12 H12A 109.5 .
C7 C12 H12B 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 108.1 .
C14 C13 C18 110.0(4) .
C14 C13 P1 115.0(3) .
C18 C13 P1 114.4(3) .
C14 C13 H13 105.5 .
C18 C13 H13 105.5 .
P1 C13 H13 105.5 .
C13 C14 C15 110.3(4) .
C13 C14 H14A 109.6 .
C15 C14 H14A 109.6 .
C13 C14 H14B 109.6 .
C15 C14 H14B 109.6 .
H14A C14 H14B 108.1 .
C16 C15 C14 110.6(4) .
C16 C15 H15A 109.5 .
C14 C15 H15A 109.5 .
C16 C15 H15B 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 108.1 .
C15 C16 C17 110.9(5) .
C15 C16 H16A 109.5 .
C17 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
C17 C16 H16B 109.5 .
H16A C16 H16B 108.0 .
C16 C17 C18 111.5(4) .
C16 C17 H17A 109.3 .
C18 C17 H17A 109.3 .
C16 C17 H17B 109.3 .
C18 C17 H17B 109.3 .
H17A C17 H17B 108.0 .
C17 C18 C13 110.9(4) .
C17 C18 H18A 109.5 .
C13 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
C13 C18 H18B 109.5 .
H18A C18 H18B 108.0 .
C20 C19 C24 107.4(4) .
C20 C19 P2 107.8(3) .
C24 C19 P2 110.5(3) .
C20 C19 H19 110.4 .
C24 C19 H19 110.4 .
P2 C19 H19 110.4 .
C21 C20 C19 108.6(4) .
C21 C20 H20A 110.0 .
C19 C20 H20A 110.0 .
C21 C20 H20B 110.0 .
C19 C20 H20B 110.0 .
H20A C20 H20B 108.4 .
C22 C21 C20 120.4(4) .
C22 C21 Ir1 72.1(3) .
C20 C21 Ir1 113.4(3) .
C22 C21 H21 114.7 .
C20 C21 H21 114.7 .
Ir1 C21 H21 114.7 .
C21 C22 C23 122.2(4) .
C21 C22 Ir1 71.4(3) .
C23 C22 Ir1 114.4(3) .
C21 C22 H22 114.0 .
C23 C22 H22 114.0 .
Ir1 C22 H22 114.0 .
C24 C23 C22 114.4(4) .
C24 C23 H23A 108.7 .
C22 C23 H23A 108.7 .
C24 C23 H23B 108.7 .
C22 C23 H23B 108.7 .
H23A C23 H23B 107.6 .
C23 C24 C19 115.2(4) .
C23 C24 H24A 108.5 .
C19 C24 H24A 108.5 .
C23 C24 H24B 108.5 .
C19 C24 H24B 108.5 .
H24A C24 H24B 107.5 .
C26 C25 C30 108.1(4) .
C26 C25 P2 114.4(3) .
C30 C25 P2 113.6(3) .
C26 C25 H25 106.7 .
C30 C25 H25 106.7 .
P2 C25 H25 106.7 .
C25 C26 C27 111.5(4) .
C25 C26 H26A 109.3 .
C27 C26 H26A 109.3 .
C25 C26 H26B 109.3 .
C27 C26 H26B 109.3 .
H26A C26 H26B 108.0 .
C28 C27 C26 110.2(4) .
C28 C27 H27A 109.6 .
C26 C27 H27A 109.6 .
C28 C27 H27B 109.6 .
C26 C27 H27B 109.6 .
H27A C27 H27B 108.1 .
C29 C28 C27 111.8(4) .
C29 C28 H28A 109.3 .
C27 C28 H28A 109.3 .
C29 C28 H28B 109.3 .
C27 C28 H28B 109.3 .
H28A C28 H28B 107.9 .
C28 C29 C30 112.3(4) .
C28 C29 H29A 109.1 .
C30 C29 H29A 109.1 .
C28 C29 H29B 109.1 .
C30 C29 H29B 109.1 .
H29A C29 H29B 107.9 .
C29 C30 C25 111.2(4) .
C29 C30 H30A 109.4 .
C25 C30 H30A 109.4 .
C29 C30 H30B 109.4 .
C25 C30 H30B 109.4 .
H30A C30 H30B 108.0 .
C36 C31 C32 109.2(4) .
C36 C31 P2 115.8(3) .
C32 C31 P2 112.2(3) .
C36 C31 H31 106.3 .
C32 C31 H31 106.3 .
P2 C31 H31 106.3 .
C33 C32 C31 111.9(4) .
C33 C32 H32A 109.2 .
C31 C32 H32A 109.2 .
C33 C32 H32B 109.2 .
C31 C32 H32B 109.2 .
H32A C32 H32B 107.9 .
C34 C33 C32 111.1(4) .
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 .
C33 C34 C35 110.5(4) .
C33 C34 H34A 109.6 .
C35 C34 H34A 109.6 .
C33 C34 H34B 109.6 .
C35 C34 H34B 109.6 .
H34A C34 H34B 108.1 .
C34 C35 C36 110.8(4) .
C34 C35 H35A 109.5 .
C36 C35 H35A 109.5 .
C34 C35 H35B 109.5 .
C36 C35 H35B 109.5 .
H35A C35 H35B 108.1 .
C31 C36 C35 111.3(4) .
C31 C36 H36A 109.4 .
C35 C36 H36A 109.4 .
C31 C36 H36B 109.4 .
C35 C36 H36B 109.4 .
H36A C36 H36B 108.0 .
C104 Ir2 C122 111.4(2) .
C104 Ir2 C121 147.9(2) .
C122 Ir2 C121 37.84(18) .
C104 Ir2 C105 37.09(18) .
C122 Ir2 C105 147.1(2) .
C121 Ir2 C105 174.97(19) .
C104 Ir2 P11 97.35(14) .
C122 Ir2 P11 96.66(14) .
C121 Ir2 P11 95.97(13) .
C105 Ir2 P11 82.79(13) .
C104 Ir2 P12 90.92(15) .
C122 Ir2 P12 90.46(14) .
C121 Ir2 P12 82.46(13) .
C105 Ir2 P12 97.58(13) .
P11 Ir2 P12 166.26(4) .
C104 Ir2 C103 32.84(18) .
C122 Ir2 C103 87.3(2) .
C121 Ir2 C103 124.3(2) .
C105 Ir2 C103 60.3(2) .
P11 Ir2 C103 78.23(13) .
P12 Ir2 C103 113.96(14) .
C104 Ir2 H0B 125.2(16) .
C122 Ir2 H0B 122.5(16) .
C121 Ir2 H0B 84.7(15) .
C105 Ir2 H0B 90.3(15) .
P11 Ir2 H0B 86.3(14) .
P12 Ir2 H0B 80.0(14) .
C103 Ir2 H0B 148.0(15) .
C101 P11 C113 105.9(2) .
C101 P11 C107 105.7(2) .
C113 P11 C107 110.0(2) .
C101 P11 Ir2 97.83(15) .
C113 P11 Ir2 114.52(15) .
C107 P11 Ir2 120.67(15) .
C119 P12 C125 105.9(2) .
C119 P12 C131 104.3(2) .
C125 P12 C131 109.8(2) .
C119 P12 Ir2 100.24(15) .
C125 P12 Ir2 121.67(15) .
C131 P12 Ir2 112.68(15) .
C106 C101 C102 108.4(4) .
C106 C101 P11 106.5(3) .
C102 C101 P11 105.7(3) .
C106 C101 H101 111.9 .
C102 C101 H101 111.9 .
P11 C101 H101 111.9 .
C101 C102 C103 109.0(4) .
C101 C102 H10C 109.9 .
C103 C102 H10C 109.9 .
C101 C102 H10D 109.9 .
C103 C102 H10D 109.9 .
H10C C102 H10D 108.3 .
C104 C103 C102 119.3(5) .
C104 C103 Ir2 61.6(3) .
C102 C103 Ir2 110.5(3) .
C104 C103 H103 117.6 .
C102 C103 H103 117.6 .
Ir2 C103 H103 117.6 .
C103 C104 C105 118.9(5) .
C103 C104 Ir2 85.6(4) .
C105 C104 Ir2 72.3(3) .
C103 C104 H104 120.2 .
C105 C104 H104 120.2 .
Ir2 C104 H104 120.2 .
C104 C105 C106 118.7(5) .
C104 C105 Ir2 70.6(3) .
C106 C105 Ir2 114.5(3) .
C104 C105 H105 115.2 .
C106 C105 H105 115.2 .
Ir2 C105 H105 115.2 .
C105 C106 C101 110.2(4) .
C105 C106 H10E 109.6 .
C101 C106 H10E 109.6 .
C105 C106 H10F 109.6 .
C101 C106 H10F 109.6 .
H10E C106 H10F 108.1 .
C112 C107 C108 109.0(4) .
C112 C107 P11 115.2(3) .
C108 C107 P11 116.0(3) .
C112 C107 H107 105.2 .
C108 C107 H107 105.2 .
P11 C107 H107 105.2 .
C109 C108 C107 110.8(4) .
C109 C108 H10G 109.5 .
C107 C108 H10G 109.5 .
C109 C108 H10H 109.5 .
C107 C108 H10H 109.5 .
H10G C108 H10H 108.1 .
C110 C109 C108 110.9(4) .
C110 C109 H10I 109.5 .
C108 C109 H10I 109.5 .
C110 C109 H10J 109.5 .
C108 C109 H10J 109.5 .
H10I C109 H10J 108.0 .
C109 C110 C111 111.4(4) .
C109 C110 H11C 109.4 .
C111 C110 H11C 109.4 .
C109 C110 H11D 109.4 .
C111 C110 H11D 109.4 .
H11C C110 H11D 108.0 .
C112 C111 C110 110.9(4) .
C112 C111 H11E 109.5 .
C110 C111 H11E 109.5 .
C112 C111 H11F 109.5 .
C110 C111 H11F 109.5 .
H11E C111 H11F 108.0 .
C111 C112 C107 111.3(4) .
C111 C112 H11G 109.4 .
C107 C112 H11G 109.4 .
C111 C112 H11H 109.4 .
C107 C112 H11H 109.4 .
H11G C112 H11H 108.0 .
C118 C113 C114 110.3(4) .
C118 C113 P11 114.6(3) .
C114 C113 P11 115.0(3) .
C118 C113 H113 105.3 .
C114 C113 H113 105.3 .
P11 C113 H113 105.3 .
C113 C114 C115 110.1(5) .
C113 C114 H11I 109.6 .
C115 C114 H11I 109.6 .
C113 C114 H11J 109.6 .
C115 C114 H11J 109.6 .
H11I C114 H11J 108.1 .
C116 C115 C114 111.4(4) .
C116 C115 H11K 109.3 .
C114 C115 H11K 109.3 .
C116 C115 H11L 109.3 .
C114 C115 H11L 109.3 .
H11K C115 H11L 108.0 .
C117 C116 C115 111.9(4) .
C117 C116 H11M 109.2 .
C115 C116 H11M 109.2 .
C117 C116 H11N 109.2 .
C115 C116 H11N 109.2 .
H11M C116 H11N 107.9 .
C116 C117 C118 111.6(5) .
C116 C117 H11O 109.3 .
C118 C117 H11O 109.3 .
C116 C117 H11P 109.3 .
C118 C117 H11P 109.3 .
H11O C117 H11P 108.0 .
C117 C118 C113 110.9(4) .
C117 C118 H11Q 109.5 .
C113 C118 H11Q 109.5 .
C117 C118 H11R 109.5 .
C113 C118 H11R 109.5 .
H11Q C118 H11R 108.1 .
C124 C119 C120 107.7(4) .
C124 C119 P12 110.8(4) .
C120 C119 P12 106.3(3) .
C124 C119 H119 110.6 .
C120 C119 H119 110.6 .
P12 C119 H119 110.6 .
C121 C120 C119 108.4(4) .
C121 C120 H12C 110.0 .
C119 C120 H12C 110.0 .
C121 C120 H12D 110.0 .
C119 C120 H12D 110.0 .
H12C C120 H12D 108.4 .
C122 C121 C120 118.6(4) .
C122 C121 Ir2 70.7(3) .
C120 C121 Ir2 114.0(3) .
C122 C121 H121 115.3 .
C120 C121 H121 115.3 .
Ir2 C121 H121 115.3 .
C121 C122 C123 123.0(5) .
C121 C122 Ir2 71.4(3) .
C123 C122 Ir2 110.6(4) .
C121 C122 H122 114.7 .
C123 C122 H122 114.7 .
Ir2 C122 H122 114.7 .
C122 C123 C124 116.3(5) .
C122 C123 H12E 108.2 .
C124 C123 H12E 108.2 .
C122 C123 H12F 108.2 .
C124 C123 H12F 108.2 .
H12E C123 H12F 107.4 .
C123 C124 C119 114.6(5) .
C123 C124 H12G 108.6 .
C119 C124 H12G 108.6 .
C123 C124 H12H 108.6 .
C119 C124 H12H 108.6 .
H12G C124 H12H 107.6 .
C126 C125 C130 108.1(4) .
C126 C125 P12 114.1(3) .
C130 C125 P12 117.8(3) .
C126 C125 H125 105.2 .
C130 C125 H125 105.2 .
P12 C125 H125 105.2 .
C125 C126 C127 110.9(4) .
C125 C126 H12I 109.5 .
C127 C126 H12I 109.5 .
C125 C126 H12J 109.5 .
C127 C126 H12J 109.5 .
H12I C126 H12J 108.0 .
C128 C127 C126 110.7(4) .
C128 C127 H12K 109.5 .
C126 C127 H12K 109.5 .
C128 C127 H12L 109.5 .
C126 C127 H12L 109.5 .
H12K C127 H12L 108.1 .
C129 C128 C127 111.7(4) .
C129 C128 H12M 109.3 .
C127 C128 H12M 109.3 .
C129 C128 H12N 109.3 .
C127 C128 H12N 109.3 .
H12M C128 H12N 107.9 .
C128 C129 C130 112.2(4) .
C128 C129 H12O 109.2 .
C130 C129 H12O 109.2 .
C128 C129 H12P 109.2 .
C130 C129 H12P 109.2 .
H12O C129 H12P 107.9 .
C129 C130 C125 110.4(4) .
C129 C130 H13A 109.6 .
C125 C130 H13A 109.6 .
C129 C130 H13B 109.6 .
C125 C130 H13B 109.6 .
H13A C130 H13B 108.1 .
C136 C131 C132 109.8(4) .
C136 C131 P12 115.8(3) .
C132 C131 P12 115.0(3) .
C136 C131 H131 105.0 .
C132 C131 H131 105.0 .
P12 C131 H131 105.0 .
C131 C132 C133 110.1(4) .
C131 C132 H13C 109.7 .
C133 C132 H13C 109.7 .
C131 C132 H13D 109.7 .
C133 C132 H13D 109.7 .
H13C C132 H13D 108.2 .
C134 C133 C132 111.8(4) .
C134 C133 H13E 109.3 .
C132 C133 H13E 109.3 .
C134 C133 H13F 109.3 .
C132 C133 H13F 109.3 .
H13E C133 H13F 107.9 .
C135 C134 C133 111.0(4) .
C135 C134 H13G 109.4 .
C133 C134 H13G 109.4 .
C135 C134 H13H 109.4 .
C133 C134 H13H 109.4 .
H13G C134 H13H 108.0 .
C134 C135 C136 111.3(4) .
C134 C135 H13I 109.4 .
C136 C135 H13I 109.4 .
C134 C135 H13J 109.4 .
C136 C135 H13J 109.4 .
H13I C135 H13J 108.0 .
C131 C136 C135 110.8(4) .
C131 C136 H13K 109.5 .
C135 C136 H13K 109.5 .
C131 C136 H13L 109.5 .
C135 C136 H13L 109.5 .
H13K C136 H13L 108.1 .
C525 B501 C501 111.8(4) .
C525 B501 C509 112.5(4) .
C501 B501 C509 102.7(4) .
C525 B501 C517 103.4(4) .
C501 B501 C517 115.1(4) .
C509 B501 C517 111.7(4) .
C502 C501 C506 115.1(4) .
C502 C501 B501 121.6(4) .
C506 C501 B501 122.8(4) .
C503 C502 C501 123.1(4) .
C503 C502 H502 118.5 .
C501 C502 H502 118.5 .
C502 C503 C504 120.5(4) .
C502 C503 C507 119.4(4) .
C504 C503 C507 120.0(4) .
C505 C504 C503 117.5(5) .
C505 C504 H504 121.2 .
C503 C504 H504 121.2 .
C506 C505 C504 121.3(4) .
C506 C505 C508 120.4(4) .
C504 C505 C508 118.3(4) .
C505 C506 C501 122.5(4) .
C505 C506 H506 118.8 .
C501 C506 H506 118.8 .
F1 C507 F102 81.3(7) .
F1 C507 F101 123.2(7) .
F102 C507 F101 106.8(5) .
F1 C507 F2 107.4(5) .
F102 C507 F2 124.2(7) .
F101 C507 F2 23.2(7) .
F1 C507 F103 26.6(7) .
F102 C507 F103 105.9(5) .
F101 C507 F103 105.3(5) .
F2 C507 F103 85.0(7) .
F1 C507 F3 105.6(5) .
F102 C507 F3 26.7(7) .
F101 C507 F3 84.1(7) .
F2 C507 F3 105.3(5) .
F103 C507 F3 126.8(7) .
F1 C507 C503 114.1(5) .
F102 C507 C503 113.3(5) .
F101 C507 C503 113.2(5) .
F2 C507 C503 112.3(5) .
F103 C507 C503 111.8(5) .
F3 C507 C503 111.6(5) .
F104 C508 F4 131.0(7) .
F104 C508 F106 106.8(6) .
F4 C508 F106 62.1(8) .
F104 C508 F6 42.4(8) .
F4 C508 F6 106.3(4) .
F106 C508 F6 131.3(7) .
F104 C508 F105 106.2(6) .
F4 C508 F105 45.2(8) .
F106 C508 F105 104.7(6) .
F6 C508 F105 66.9(8) .
F104 C508 F5 64.2(8) .
F4 C508 F5 105.3(4) .
F106 C508 F5 47.1(9) .
F6 C508 F5 103.2(4) .
F105 C508 F5 134.5(7) .
F104 C508 C505 113.9(6) .
F4 C508 C505 113.9(4) .
F106 C508 C505 113.4(6) .
F6 C508 C505 114.1(4) .
F105 C508 C505 111.2(6) .
F5 C508 C505 113.0(4) .
C510 C509 C514 115.4(4) .
C510 C509 B501 121.5(4) .
C514 C509 B501 122.9(4) .
C511 C510 C509 122.7(4) .
C511 C510 H510 118.6 .
C509 C510 H510 118.6 .
C512 C511 C510 120.2(4) .
C512 C511 C515 120.6(4) .
C510 C511 C515 119.2(4) .
C511 C512 C513 118.7(4) .
C511 C512 H512 120.6 .
C513 C512 H512 120.6 .
C512 C513 C514 120.5(4) .
C512 C513 C516 119.9(4) .
C514 C513 C516 119.6(4) .
C513 C514 C509 122.4(4) .
C513 C514 H514 118.8 .
C509 C514 H514 118.8 .
F9 C515 F7 106.1(4) .
F9 C515 F8 107.2(4) .
F7 C515 F8 104.8(4) .
F9 C515 C511 114.3(4) .
F7 C515 C511 112.7(4) .
F8 C515 C511 111.2(4) .
F110 C516 F111 108.4(5) .
F110 C516 F11 64.2(5) .
F111 C516 F11 129.0(6) .
F110 C516 F10 128.7(6) .
F111 C516 F10 35.4(5) .
F11 C516 F10 107.0(5) .
F110 C516 F112 105.2(5) .
F111 C516 F112 104.7(5) .
F11 C516 F112 43.1(4) .
F10 C516 F112 71.4(5) .
F110 C516 F12 42.3(4) .
F111 C516 F12 72.5(5) .
F11 C516 F12 104.0(5) .
F10 C516 F12 104.8(5) .
F112 C516 F12 136.5(6) .
F110 C516 C513 114.0(4) .
F111 C516 C513 113.5(5) .
F11 C516 C513 115.0(4) .
F10 C516 C513 114.8(4) .
F112 C516 C513 110.3(4) .
F12 C516 C513 110.3(4) .
C518 C517 C522 115.8(4) .
C518 C517 B501 121.0(4) .
C522 C517 B501 122.9(4) .
C519 C518 C517 123.1(4) .
C519 C518 H518 118.5 .
C517 C518 H518 118.5 .
C518 C519 C520 120.3(4) .
C518 C519 C523 119.6(4) .
C520 C519 C523 120.1(4) .
C521 C520 C519 118.4(4) .
C521 C520 H520 120.8 .
C519 C520 H520 120.8 .
C520 C521 C522 120.7(4) .
C520 C521 C524 118.9(4) .
C522 C521 C524 120.3(4) .
C521 C522 C517 121.7(4) .
C521 C522 H522 119.1 .
C517 C522 H522 119.1 .
F15 C523 F13 106.8(4) .
F15 C523 F14 105.5(4) .
F13 C523 F14 106.0(4) .
F15 C523 C519 113.6(4) .
F13 C523 C519 111.8(4) .
F14 C523 C519 112.6(4) .
F18 C524 F16 105.9(4) .
F18 C524 F17 106.3(4) .
F16 C524 F17 105.0(4) .
F18 C524 C521 114.3(5) .
F16 C524 C521 113.0(4) .
F17 C524 C521 111.7(4) .
C526 C525 C530 114.4(4) .
C526 C525 B501 123.8(4) .
C530 C525 B501 121.5(4) .
C527 C526 C525 122.9(4) .
C527 C526 H526 118.6 .
C525 C526 H526 118.6 .
C528 C527 C526 120.6(4) .
C528 C527 C531 120.4(4) .
C526 C527 C531 119.0(4) .
C529 C528 C527 118.6(4) .
C529 C528 H528 120.7 .
C527 C528 H528 120.7 .
C528 C529 C530 120.2(4) .
C528 C529 C532 120.8(4) .
C530 C529 C532 119.0(4) .
C529 C530 C525 123.3(4) .
C529 C530 H530 118.4 .
C525 C530 H530 118.4 .
F120 C531 F20 118.4(8) .
F120 C531 F19 81.7(6) .
F20 C531 F19 109.0(5) .
F120 C531 F119 106.2(6) .
F20 C531 F119 18.8(8) .
F19 C531 F119 123.8(7) .
F120 C531 F121 107.3(5) .
F20 C531 F121 86.1(7) .
F19 C531 F121 28.3(5) .
F119 C531 F121 103.8(6) .
F120 C531 F21 22.3(6) .
F20 C531 F21 105.3(5) .
F19 C531 F21 103.3(5) .
F119 C531 F21 89.5(8) .
F121 C531 F21 126.8(6) .
F120 C531 C527 114.9(5) .
F20 C531 C527 114.5(5) .
F19 C531 C527 113.7(5) .
F119 C531 C527 112.2(5) .
F121 C531 C527 111.5(5) .
F21 C531 C527 110.0(5) .
F122 C532 F22 123.5(7) .
F122 C532 F23 78.9(6) .
F22 C532 F23 107.4(5) .
F122 C532 F124 106.7(6) .
F22 C532 F124 79.4(6) .
F23 C532 F124 31.7(6) .
F122 C532 F24 27.7(6) .
F22 C532 F24 106.5(5) .
F23 C532 F24 105.2(5) .
F124 C532 F24 128.6(6) .
F122 C532 F123 106.5(6) .
F22 C532 F123 26.8(6) .
F23 C532 F123 128.0(6) .
F124 C532 F123 104.4(5) .
F24 C532 F123 83.5(7) .
F122 C532 C529 114.8(5) .
F22 C532 C529 113.8(4) .
F23 C532 C529 112.0(4) .
F124 C532 C529 112.0(5) .
F24 C532 C529 111.4(4) .
F123 C532 C529 111.7(5) .
C701 B701 C709 106.1(4) .
C701 B701 C717 112.8(4) .
C709 B701 C717 112.8(4) .
C701 B701 C725 110.9(4) .
C709 B701 C725 112.0(4) .
C717 B701 C725 102.3(4) .
C702 C701 C706 114.5(4) .
C702 C701 B701 121.7(4) .
C706 C701 B701 123.6(4) .
C701 C702 C703 123.4(4) .
C701 C702 H702 118.3 .
C703 C702 H702 118.3 .
C704 C703 C702 118.7(5) .
C704 C703 C707 121.4(4) .
C702 C703 C707 119.9(4) .
C705 C704 C703 119.8(5) .
C705 C704 H704 120.1 .
C703 C704 H704 120.1 .
C704 C705 C706 120.6(5) .
C704 C705 C708 118.4(5) .
C706 C705 C708 121.0(5) .
C705 C706 C701 122.9(5) .
C705 C706 H706 118.5 .
C701 C706 H706 118.5 .
F303 C707 F301 106.3(5) .
F303 C707 F302 106.5(4) .
F301 C707 F302 103.8(4) .
F303 C707 C703 113.6(5) .
F301 C707 C703 113.4(4) .
F302 C707 C703 112.4(4) .
F304 C708 F305 106.6(6) .
F304 C708 F306 106.2(5) .
F305 C708 F306 105.5(5) .
F304 C708 C705 114.5(5) .
F305 C708 C705 112.2(5) .
F306 C708 C705 111.2(6) .
C714 C709 C710 115.5(4) .
C714 C709 B701 123.2(4) .
C710 C709 B701 121.3(4) .
C709 C710 C711 122.5(5) .
C709 C710 H710 118.7 .
C711 C710 H710 118.7 .
C712 C711 C710 120.2(5) .
C712 C711 C715 121.9(4) .
C710 C711 C715 117.7(4) .
C711 C712 C713 118.9(5) .
C711 C712 H712 120.6 .
C713 C712 H712 120.6 .
C712 C713 C714 120.5(5) .
C712 C713 C716 118.2(5) .
C714 C713 C716 121.4(5) .
C713 C714 C709 122.3(5) .
C713 C714 H714 118.9 .
C709 C714 H714 118.9 .
F409 C715 F309 117.9(8) .
F409 C715 F308 79.2(6) .
F309 C715 F308 108.4(5) .
F409 C715 F408 107.0(5) .
F309 C715 F408 19.8(7) .
F308 C715 F408 124.8(7) .
F409 C715 F407 107.5(5) .
F309 C715 F407 83.7(6) .
F308 C715 F407 31.2(5) .
F408 C715 F407 103.0(5) .
F409 C715 F307 23.6(6) .
F309 C715 F307 105.2(5) .
F308 C715 F307 102.3(5) .
F408 C715 F307 89.6(7) .
F407 C715 F307 128.3(6) .
F409 C715 C711 115.9(5) .
F309 C715 C711 116.0(5) .
F308 C715 C711 113.3(5) .
F408 C715 C711 112.2(5) .
F407 C715 C711 110.3(5) .
F307 C715 C711 110.5(5) .
F311 C716 F312 107.5(5) .
F311 C716 F310 104.4(5) .
F312 C716 F310 104.8(5) .
F311 C716 C713 112.8(5) .
F312 C716 C713 114.0(5) .
F310 C716 C713 112.5(5) .
C722 C717 C718 114.7(4) .
C722 C717 B701 121.6(4) .
C718 C717 B701 123.0(4) .
C719 C718 C717 123.0(4) .
C719 C718 H718 118.5 .
C717 C718 H718 118.5 .
C720 C719 C718 120.2(5) .
C720 C719 C723 119.4(5) .
C718 C719 C723 120.2(5) .
C719 C720 C721 118.9(5) .
C719 C720 H720 120.6 .
C721 C720 H720 120.6 .
C720 C721 C722 120.2(5) .
C720 C721 C724 116.9(5) .
C722 C721 C724 122.9(5) .
C720 C721 C824 123.0(5) .
C722 C721 C824 116.6(5) .
C724 C721 C824 9.7(5) .
C721 C722 C717 123.1(5) .
C721 C722 H722 118.5 .
C717 C722 H722 118.5 .
F313 C723 F314 107.2(5) .
F313 C723 F315 105.2(5) .
F314 C723 F315 104.8(5) .
F313 C723 C719 113.8(5) .
F314 C723 C719 111.9(5) .
F315 C723 C719 113.2(5) .
F318 C724 F317 105.8(6) .
F318 C724 F316 105.7(6) .
F317 C724 F316 106.5(6) .
F318 C724 C721 113.0(6) .
F317 C724 C721 110.9(6) .
F316 C724 C721 114.3(6) .
F416 C824 F417 104.7(7) .
F416 C824 F418 104.3(7) .
F417 C824 F418 105.1(7) .
F416 C824 C721 116.3(6) .
F417 C824 C721 112.7(7) .
F418 C824 C721 112.6(6) .
C730 C725 C726 114.9(4) .
C730 C725 B701 123.3(4) .
C726 C725 B701 121.6(4) .
C727 C726 C725 122.8(5) .
C727 C726 H726 118.6 .
C725 C726 H726 118.6 .
C726 C727 C728 121.0(5) .
C726 C727 C731 118.6(5) .
C728 C727 C731 120.3(5) .
C729 C728 C727 117.5(5) .
C729 C728 H728 121.2 .
C727 C728 H728 121.2 .
C730 C729 C728 121.4(5) .
C730 C729 C732 120.9(5) .
C728 C729 C732 117.7(5) .
C729 C730 C725 122.3(5) .
C729 C730 H730 118.9 .
C725 C730 H730 118.9 .
F321 C731 F319 106.3(5) .
F321 C731 F320 105.5(5) .
F319 C731 F320 104.0(5) .
F321 C731 C727 114.4(5) .
F319 C731 C727 113.8(5) .
F320 C731 C727 111.9(4) .
F322 C732 F324 105.5(5) .
F322 C732 F323 105.8(5) .
F324 C732 F323 106.8(5) .
F322 C732 C729 113.6(5) .
F324 C732 C729 112.8(5) .
F323 C732 C729 111.7(5) .
F901 C901 C902 121.2(4) .
F901 C901 C906 118.8(4) .
C902 C901 C906 120.0 .
C901 C902 C903 120.0 .
C901 C902 H902 120.0 .
C903 C902 H902 120.0 .
C904 C903 C902 120.0 .
C904 C903 H903 120.0 .
C902 C903 H903 120.0 .
C905 C904 C903 120.0 .
C905 C904 H904 120.0 .
C903 C904 H904 120.0 .
C904 C905 C906 120.0 .
C904 C905 H905 120.0 .
C906 C905 H905 120.0 .
C905 C906 C901 120.0 .
C905 C906 H906 120.0 .
C901 C906 H906 120.0 .
F911 C911 C912 119.5(5) .
F911 C911 C916 120.5(5) .
C912 C911 C916 120.0 .
C911 C912 C913 120.0 .
C911 C912 H912 120.0 .
C913 C912 H912 120.0 .
C914 C913 C912 120.0 .
C914 C913 H913 120.0 .
C912 C913 H913 120.0 .
C913 C914 C915 120.0 .
C913 C914 H914 120.0 .
C915 C914 H914 120.0 .
C916 C915 C914 120.0 .
C916 C915 H915 120.0 .
C914 C915 H915 120.0 .
C915 C916 C911 120.0 .
C915 C916 H916 120.0 .
C911 C916 H916 120.0 .
C922 C921 C923 121.2(6) .
C922 C921 H921 119.4 .
C923 C921 H921 119.4 .
C923 C922 C921 119.2(6) 2_666
C923 C922 H922 120.4 2_666
C921 C922 H922 120.4 .
C922 C923 C921 119.6(6) 2_666
C922 C923 H923 120.2 2_666
C921 C923 H923 120.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C4 2.158(5) .
Ir1 C3 2.193(4) .
Ir1 C21 2.220(5) .
Ir1 C22 2.229(4) .
Ir1 P1 2.3263(12) .
Ir1 P2 2.3437(12) .
Ir1 C5 2.392(5) .
Ir1 H0A 1.50(4) .
P1 C1 1.831(5) .
P1 C7 1.842(4) .
P1 C13 1.857(4) .
P2 C19 1.843(4) .
P2 C25 1.851(5) .
P2 C31 1.862(4) .
C1 C2 1.528(6) .
C1 C6 1.543(6) .
C1 H1 1.0000 .
C2 C3 1.513(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.441(6) .
C3 H3 1.0000 .
C4 C5 1.369(6) .
C4 H4 1.0000 .
C5 C6 1.507(6) .
C5 H5 1.0000 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C12 1.526(7) .
C7 C8 1.544(6) .
C7 H7 1.0000 .
C8 C9 1.528(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.510(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.522(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.533(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.518(6) .
C13 C18 1.533(6) .
C13 H13 1.0000 .
C14 C15 1.532(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.507(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.518(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.525(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.532(6) .
C19 C24 1.542(6) .
C19 H19 1.0000 .
C20 C21 1.516(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.393(6) .
C21 H21 1.0000 .
C22 C23 1.511(7) .
C22 H22 1.0000 .
C23 C24 1.511(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.524(6) .
C25 C30 1.544(6) .
C25 H25 1.0000 .
C26 C27 1.534(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.512(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.502(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.524(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C36 1.518(6) .
C31 C32 1.538(6) .
C31 H31 1.0000 .
C32 C33 1.521(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.505(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.519(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.536(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
Ir2 C104 2.183(5) .
Ir2 C122 2.193(5) .
Ir2 C121 2.202(5) .
Ir2 C105 2.206(5) .
Ir2 P11 2.3325(11) .
Ir2 P12 2.3503(11) .
Ir2 C103 2.475(6) .
Ir2 H0B 1.49(4) .
P11 C101 1.838(5) .
P11 C113 1.838(4) .
P11 C107 1.854(4) .
P12 C119 1.844(5) .
P12 C125 1.850(5) .
P12 C131 1.858(5) .
C101 C106 1.534(6) .
C101 C102 1.542(6) .
C101 H101 1.0000 .
C102 C103 1.563(7) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.346(7) .
C103 H103 1.0000 .
C104 C105 1.396(7) .
C104 H104 1.0000 .
C105 C106 1.499(6) .
C105 H105 1.0000 .
C106 H10E 0.9900 .
C106 H10F 0.9900 .
C107 C112 1.533(6) .
C107 C108 1.535(6) .
C107 H107 1.0000 .
C108 C109 1.524(6) .
C108 H10G 0.9900 .
C108 H10H 0.9900 .
C109 C110 1.514(7) .
C109 H10I 0.9900 .
C109 H10J 0.9900 .
C110 C111 1.528(7) .
C110 H11C 0.9900 .
C110 H11D 0.9900 .
C111 C112 1.526(6) .
C111 H11E 0.9900 .
C111 H11F 0.9900 .
C112 H11G 0.9900 .
C112 H11H 0.9900 .
C113 C118 1.527(6) .
C113 C114 1.540(7) .
C113 H113 1.0000 .
C114 C115 1.541(6) .
C114 H11I 0.9900 .
C114 H11J 0.9900 .
C115 C116 1.534(7) .
C115 H11K 0.9900 .
C115 H11L 0.9900 .
C116 C117 1.512(8) .
C116 H11M 0.9900 .
C116 H11N 0.9900 .
C117 C118 1.521(6) .
C117 H11O 0.9900 .
C117 H11P 0.9900 .
C118 H11Q 0.9900 .
C118 H11R 0.9900 .
C119 C124 1.523(6) .
C119 C120 1.540(6) .
C119 H119 1.0000 .
C120 C121 1.519(6) .
C120 H12C 0.9900 .
C120 H12D 0.9900 .
C121 C122 1.425(7) .
C121 H121 1.0000 .
C122 C123 1.444(7) .
C122 H122 1.0000 .
C123 C124 1.468(7) .
C123 H12E 0.9900 .
C123 H12F 0.9900 .
C124 H12G 0.9900 .
C124 H12H 0.9900 .
C125 C126 1.531(7) .
C125 C130 1.536(6) .
C125 H125 1.0000 .
C126 C127 1.532(6) .
C126 H12I 0.9900 .
C126 H12J 0.9900 .
C127 C128 1.531(7) .
C127 H12K 0.9900 .
C127 H12L 0.9900 .
C128 C129 1.510(7) .
C128 H12M 0.9900 .
C128 H12N 0.9900 .
C129 C130 1.526(6) .
C129 H12O 0.9900 .
C129 H12P 0.9900 .
C130 H13A 0.9900 .
C130 H13B 0.9900 .
C131 C136 1.517(6) .
C131 C132 1.528(6) .
C131 H131 1.0000 .
C132 C133 1.529(6) .
C132 H13C 0.9900 .
C132 H13D 0.9900 .
C133 C134 1.517(6) .
C133 H13E 0.9900 .
C133 H13F 0.9900 .
C134 C135 1.512(7) .
C134 H13G 0.9900 .
C134 H13H 0.9900 .
C135 C136 1.532(6) .
C135 H13I 0.9900 .
C135 H13J 0.9900 .
C136 H13K 0.9900 .
C136 H13L 0.9900 .
B501 C525 1.624(7) .
B501 C501 1.632(7) .
B501 C509 1.642(7) .
B501 C517 1.653(6) .
C501 C502 1.400(6) .
C501 C506 1.401(6) .
C502 C503 1.384(6) .
C502 H502 0.9500 .
C503 C504 1.393(6) .
C503 C507 1.497(6) .
C504 C505 1.389(6) .
C504 H504 0.9500 .
C505 C506 1.381(6) .
C505 C508 1.488(6) .
C506 H506 0.9500 .
C507 F1 1.329(6) .
C507 F102 1.332(6) .
C507 F101 1.335(6) .
C507 F2 1.336(6) .
C507 F103 1.351(6) .
C507 F3 1.352(6) .
C508 F104 1.308(7) .
C508 F4 1.316(5) .
C508 F106 1.328(7) .
C508 F6 1.339(5) .
C508 F105 1.339(7) .
C508 F5 1.340(5) .
C509 C510 1.395(6) .
C509 C514 1.398(6) .
C510 C511 1.387(6) .
C510 H510 0.9500 .
C511 C512 1.379(6) .
C511 C515 1.493(6) .
C512 C513 1.382(6) .
C512 H512 0.9500 .
C513 C514 1.383(6) .
C513 C516 1.498(6) .
C514 H514 0.9500 .
C515 F9 1.322(5) .
C515 F7 1.337(6) .
C515 F8 1.345(6) .
C516 F110 1.293(6) .
C516 F111 1.297(6) .
C516 F11 1.303(5) .
C516 F10 1.304(5) .
C516 F112 1.345(6) .
C516 F12 1.348(6) .
C517 C518 1.391(6) .
C517 C522 1.402(6) .
C518 C519 1.378(6) .
C518 H518 0.9500 .
C519 C520 1.387(6) .
C519 C523 1.496(7) .
C520 C521 1.385(6) .
C520 H520 0.9500 .
C521 C522 1.394(6) .
C521 C524 1.490(6) .
C522 H522 0.9500 .
C523 F15 1.329(5) .
C523 F13 1.331(5) .
C523 F14 1.345(6) .
C524 F18 1.317(6) .
C524 F16 1.336(5) .
C524 F17 1.336(6) .
C525 C526 1.395(6) .
C525 C530 1.411(6) .
C526 C527 1.386(6) .
C526 H526 0.9500 .
C527 C528 1.382(6) .
C527 C531 1.483(7) .
C528 C529 1.376(6) .
C528 H528 0.9500 .
C529 C530 1.380(6) .
C529 C532 1.499(6) .
C530 H530 0.9500 .
C531 F120 1.325(6) .
C531 F20 1.333(6) .
C531 F19 1.350(6) .
C531 F119 1.366(6) .
C531 F121 1.367(6) .
C531 F21 1.376(6) .
C532 F122 1.309(6) .
C532 F22 1.314(5) .
C532 F23 1.330(5) .
C532 F124 1.335(6) .
C532 F24 1.336(5) .
C532 F123 1.338(6) .
B701 C701 1.638(7) .
B701 C709 1.641(7) .
B701 C717 1.642(7) .
B701 C725 1.644(7) .
C701 C702 1.398(6) .
C701 C706 1.406(6) .
C702 C703 1.405(6) .
C702 H702 0.9500 .
C703 C704 1.382(6) .
C703 C707 1.481(7) .
C704 C705 1.371(6) .
C704 H704 0.9500 .
C705 C706 1.378(6) .
C705 C708 1.491(7) .
C706 H706 0.9500 .
C707 F303 1.323(5) .
C707 F301 1.327(6) .
C707 F302 1.352(5) .
C708 F304 1.319(6) .
C708 F305 1.333(7) .
C708 F306 1.342(7) .
C709 C714 1.394(6) .
C709 C710 1.398(6) .
C710 C711 1.400(6) .
C710 H710 0.9500 .
C711 C712 1.368(6) .
C711 C715 1.481(7) .
C712 C713 1.385(6) .
C712 H712 0.9500 .
C713 C714 1.393(6) .
C713 C716 1.493(7) .
C714 H714 0.9500 .
C715 F409 1.316(6) .
C715 F309 1.321(6) .
C715 F308 1.349(6) .
C715 F408 1.360(6) .
C715 F407 1.365(6) .
C715 F307 1.380(6) .
C716 F311 1.327(6) .
C716 F312 1.328(6) .
C716 F310 1.334(6) .
C717 C722 1.397(6) .
C717 C718 1.402(6) .
C718 C719 1.390(6) .
C718 H718 0.9500 .
C719 C720 1.373(7) .
C719 C723 1.494(7) .
C720 C721 1.384(7) .
C720 H720 0.9500 .
C721 C722 1.387(6) .
C721 C724 1.489(9) .
C721 C824 1.499(9) .
C722 H722 0.9500 .
C723 F313 1.313(6) .
C723 F314 1.323(6) .
C723 F315 1.325(6) .
C724 F318 1.312(7) .
C724 F317 1.317(7) .
C724 F316 1.319(7) .
C824 F416 1.315(7) .
C824 F417 1.319(7) .
C824 F418 1.325(7) .
C725 C730 1.397(6) .
C725 C726 1.419(6) .
C726 C727 1.366(6) .
C726 H726 0.9500 .
C727 C728 1.392(7) .
C727 C731 1.491(7) .
C728 C729 1.388(6) .
C728 H728 0.9500 .
C729 C730 1.384(6) .
C729 C732 1.499(7) .
C730 H730 0.9500 .
C731 F321 1.321(6) .
C731 F319 1.335(6) .
C731 F320 1.339(5) .
C732 F322 1.326(6) .
C732 F324 1.337(6) .
C732 F323 1.340(7) .
C901 F901 1.272(6) .
C901 C902 1.3900 .
C901 C906 1.3900 .
C902 C903 1.3900 .
C902 H902 0.9500 .
C903 C904 1.3900 .
C903 H903 0.9500 .
C904 C905 1.3900 .
C904 H904 0.9500 .
C905 C906 1.3900 .
C905 H905 0.9500 .
C906 H906 0.9500 .
C911 F911 1.266(7) .
C911 C912 1.3900 .
C911 C916 1.3900 .
C912 C913 1.3900 .
C912 H912 0.9500 .
C913 C914 1.3900 .
C913 H913 0.9500 .
C914 C915 1.3900 .
C914 H914 0.9500 .
C915 C916 1.3900 .
C915 H915 0.9500 .
C916 H916 0.9500 .
C921 C922 1.369(8) .
C921 C923 1.370(7) .
C921 H921 0.9500 .
C922 C923 1.345(8) 2_666
C922 H922 0.9500 .
C923 C922 1.345(8) 2_666
C923 H923 0.9500 .
