#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005455.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_7005455
loop_
_publ_author_name
'Moxham, Gemma L.'
'Brayshaw, Simon K.'
'Weller, Andrew S.'
_publ_section_title
;
 [Ir(PPh3)2(H)2(ClCH2CH2Cl)][BArF4]: a well characterised transition
 metal dichloroethane complex.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1759
_journal_page_last               1761
_journal_paper_doi               10.1039/b702399e
_journal_year                    2007
_chemical_formula_moiety         'C32 H12 B F24, C38 H36 Cl2 Ir P2'
_chemical_formula_sum            'C70 H48 B Cl2 F24 Ir P2'
_chemical_formula_weight         1680.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.9592(4)
_cell_angle_beta                 99.1182(4)
_cell_angle_gamma                100.7170(4)
_cell_formula_units_Z            2
_cell_length_a                   14.2336(1)
_cell_length_b                   14.2460(1)
_cell_length_c                   17.5082(1)
_cell_measurement_reflns_used    74769
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      3.395
_cell_volume                     3411.51(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'Collect, Nonius program suite version 1.9 (1997)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material  'SHELX97-2, G. M. Sheldrick'
_computing_structure_refinement
;
SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick,
Institut f. Anorg. Chemie der Universität, Tammanstrasse 4,
D-3400 Göttingen, Germany, 1998.
;
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '451 1.6 degree images with φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96150
_diffrn_reflns_theta_full        35.04
_diffrn_reflns_theta_max         35.04
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.567
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         29864
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0226P)²+1.4190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                24142
_reflns_number_total             29864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702399e.txt
_cod_data_source_block           k06asw19
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3411.50(4)
_cod_database_code               7005455
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
Ir Ir 0.578404(5) 0.262976(5) 0.831674(4) 0.01871(2) Uani 1 1 d . . .
P1 P 0.47912(3) 0.36621(3) 0.79018(2) 0.01853(8) Uani 1 1 d . . .
P2 P 0.67318(3) 0.17612(3) 0.90385(2) 0.01840(8) Uani 1 1 d . . .
Cl1 Cl 0.68977(4) 0.30208(4) 0.73485(3) 0.03250(10) Uani 1 1 d . . .
Cl2 Cl 0.50407(4) 0.12138(3) 0.72653(3) 0.03315(10) Uani 1 1 d . . .
C1 C 0.53948(12) 0.49127(13) 0.79091(10) 0.0210(3) Uani 1 1 d . . .
C2 C 0.64033(13) 0.52034(14) 0.80833(10) 0.0248(3) Uani 1 1 d . . .
H2 H 0.6794 0.4742 0.8185 0.030 Uiso 1 1 calc R . .
C3 C 0.68417(15) 0.61694(15) 0.81090(12) 0.0303(4) Uani 1 1 d . . .
H3 H 0.7530 0.6362 0.8221 0.036 Uiso 1 1 calc R . .
C4 C 0.62818(16) 0.68457(15) 0.79729(13) 0.0340(4) Uani 1 1 d . . .
H4 H 0.6584 0.7505 0.8003 0.041 Uiso 1 1 calc R . .
C5 C 0.52781(17) 0.65659(16) 0.77922(15) 0.0393(5) Uani 1 1 d . . .
H5 H 0.4892 0.7033 0.7694 0.047 Uiso 1 1 calc R . .
C6 C 0.48369(15) 0.56050(15) 0.77544(13) 0.0323(4) Uani 1 1 d . . .
H6 H 0.4149 0.5415 0.7622 0.039 Uiso 1 1 calc R . .
C7 C 0.38909(13) 0.38079(13) 0.85208(11) 0.0247(3) Uani 1 1 d . . .
C8 C 0.41884(18) 0.39154(18) 0.93265(13) 0.0395(5) Uani 1 1 d . . .
H8 H 0.4834 0.3874 0.9539 0.047 Uiso 1 1 calc R . .
C9 C 0.3551(2) 0.4082(2) 0.98226(16) 0.0559(7) Uani 1 1 d . . .
H9 H 0.3764 0.4163 1.0372 0.067 Uiso 1 1 calc R . .
C10 C 0.2612(2) 0.4132(2) 0.95210(19) 0.0583(8) Uani 1 1 d . . .
H10 H 0.2173 0.4236 0.9862 0.070 Uiso 1 1 calc R . .
C11 C 0.23068(18) 0.40300(19) 0.87259(19) 0.0519(7) Uani 1 1 d . . .
H11 H 0.1659 0.4069 0.8520 0.062 Uiso 1 1 calc R . .
C12 C 0.29407(15) 0.38697(16) 0.82215(14) 0.0354(4) Uani 1 1 d . . .
H12 H 0.2726 0.3802 0.7673 0.042 Uiso 1 1 calc R . .
C13 C 0.40914(13) 0.33074(14) 0.69201(10) 0.0262(4) Uani 1 1 d . . .
C14 C 0.43621(17) 0.37556(18) 0.62953(11) 0.0369(5) Uani 1 1 d . . .
H14 H 0.4891 0.4294 0.6379 0.044 Uiso 1 1 calc R . .
C15 C 0.3841(2) 0.3399(2) 0.55425(13) 0.0580(8) Uani 1 1 d . . .
H15 H 0.4027 0.3686 0.5109 0.070 Uiso 1 1 calc R . .
C16 C 0.3058(2) 0.2631(2) 0.54267(16) 0.0679(10) Uani 1 1 d . . .
H16 H 0.2694 0.2411 0.4915 0.081 Uiso 1 1 calc R . .
C17 C 0.2802(2) 0.2187(2) 0.60348(17) 0.0586(8) Uani 1 1 d . . .
H17 H 0.2267 0.1654 0.5946 0.070 Uiso 1 1 calc R . .
C18 C 0.33207(16) 0.25095(16) 0.67852(14) 0.0398(5) Uani 1 1 d . . .
H18 H 0.3151 0.2187 0.7208 0.048 Uiso 1 1 calc R . .
C19 C 0.65751(19) 0.19723(17) 0.66126(13) 0.0407(5) Uani 1 1 d . . .
H19A H 0.6815 0.2140 0.6133 0.049 Uiso 1 1 calc R . .
H19B H 0.6894 0.1457 0.6802 0.049 Uiso 1 1 calc R . .
C20 C 0.55012(19) 0.16084(17) 0.64241(12) 0.0401(5) Uani 1 1 d . . .
H20A H 0.5343 0.1063 0.5994 0.048 Uiso 1 1 calc R . .
H20B H 0.5181 0.2127 0.6245 0.048 Uiso 1 1 calc R . .
C21 C 0.78439(12) 0.16697(13) 0.86747(10) 0.0218(3) Uani 1 1 d . . .
C22 C 0.78896(14) 0.08816(15) 0.81429(11) 0.0290(4) Uani 1 1 d . . .
H22 H 0.7362 0.0342 0.8015 0.035 Uiso 1 1 calc R . .
C23 C 0.87074(17) 0.08909(18) 0.78024(13) 0.0381(5) Uani 1 1 d . . .
H23 H 0.8737 0.0355 0.7442 0.046 Uiso 1 1 calc R . .
C24 C 0.94801(16) 0.16739(19) 0.79830(14) 0.0411(5) Uani 1 1 d . . .
H24 H 1.0035 0.1677 0.7745 0.049 Uiso 1 1 calc R . .
C25 C 0.94423(16) 0.24522(17) 0.85114(15) 0.0385(5) Uani 1 1 d . . .
H25 H 0.9976 0.2987 0.8640 0.046 Uiso 1 1 calc R . .
C26 C 0.86275(14) 0.24559(14) 0.88555(12) 0.0298(4) Uani 1 1 d . . .
H26 H 0.8604 0.2995 0.9215 0.036 Uiso 1 1 calc R . .
C27 C 0.61561(13) 0.05232(13) 0.91083(10) 0.0224(3) Uani 1 1 d . . .
C28 C 0.67096(14) -0.01338(14) 0.93684(12) 0.0297(4) Uani 1 1 d . . .
H28 H 0.7398 0.0058 0.9493 0.036 Uiso 1 1 calc R . .
C29 C 0.62661(17) -0.10594(15) 0.94461(14) 0.0368(5) Uani 1 1 d . . .
H29 H 0.6649 -0.1499 0.9626 0.044 Uiso 1 1 calc R . .
C30 C 0.52650(17) -0.13467(16) 0.92615(14) 0.0388(5) Uani 1 1 d . . .
H30 H 0.4962 -0.1986 0.9307 0.047 Uiso 1 1 calc R . .
C31 C 0.47038(15) -0.07037(16) 0.90108(13) 0.0344(4) Uani 1 1 d . . .
H31 H 0.4016 -0.0900 0.8888 0.041 Uiso 1 1 calc R . .
C32 C 0.51463(13) 0.02292(14) 0.89383(11) 0.0273(4) Uani 1 1 d . . .
H32 H 0.4758 0.0671 0.8771 0.033 Uiso 1 1 calc R . .
C33 C 0.71704(12) 0.22947(12) 1.00573(9) 0.0192(3) Uani 1 1 d . . .
C34 C 0.79009(13) 0.19584(14) 1.05180(11) 0.0262(4) Uani 1 1 d . . .
H34 H 0.8180 0.1464 1.0294 0.031 Uiso 1 1 calc R . .
C35 C 0.82209(15) 0.23396(15) 1.12980(11) 0.0314(4) Uani 1 1 d . . .
H35 H 0.8711 0.2100 1.1607 0.038 Uiso 1 1 calc R . .
C36 C 0.78292(15) 0.30662(15) 1.16267(11) 0.0324(4) Uani 1 1 d . . .
H36 H 0.8056 0.3333 1.2159 0.039 Uiso 1 1 calc R . .
C37 C 0.71067(16) 0.34042(15) 1.11809(11) 0.0328(4) Uani 1 1 d . . .
H37 H 0.6833 0.3900 1.1409 0.039 Uiso 1 1 calc R . .
C38 C 0.67783(14) 0.30229(14) 1.04012(10) 0.0264(4) Uani 1 1 d . . .
H38 H 0.6281 0.3261 1.0099 0.032 Uiso 1 1 calc R . .
C41 C 1.05263(12) 0.82629(12) 0.68146(9) 0.0190(3) Uani 1 1 d . . .
C42 C 1.08456(12) 0.91667(13) 0.72768(10) 0.0215(3) Uani 1 1 d . . .
H42 H 1.0374 0.9490 0.7448 0.026 Uiso 1 1 calc R . .
C43 C 1.18240(13) 0.96097(14) 0.74953(11) 0.0252(3) Uani 1 1 d . . .
C44 C 1.25326(13) 0.91754(15) 0.72396(11) 0.0276(4) Uani 1 1 d . . .
H44 H 1.3201 0.9479 0.7377 0.033 Uiso 1 1 calc R . .
C45 C 1.22387(13) 0.82854(14) 0.67781(11) 0.0254(3) Uani 1 1 d . A .
C46 C 1.12610(12) 0.78321(13) 0.65777(10) 0.0223(3) Uani 1 1 d . . .
H46 H 1.1087 0.7214 0.6272 0.027 Uiso 1 1 calc R . .
C47 C 1.20896(15) 1.05327(17) 0.80378(15) 0.0390(5) Uani 1 1 d . . .
C48 C 1.29945(16) 0.78005(18) 0.64963(14) 0.0384(5) Uani 1 1 d . . .
C51 C 0.90172(12) 0.68352(12) 0.59720(9) 0.0196(3) Uani 1 1 d . . .
C52 C 0.93736(13) 0.68135(13) 0.52703(10) 0.0237(3) Uani 1 1 d . . .
H52 H 0.9885 0.7321 0.5214 0.028 Uiso 1 1 calc R . .
C53 C 0.90025(15) 0.60724(15) 0.46531(11) 0.0301(4) Uani 1 1 d . A .
C54 C 0.82430(16) 0.53295(15) 0.47018(11) 0.0334(4) Uani 1 1 d . . .
H54 H 0.7993 0.4821 0.4282 0.040 Uiso 1 1 calc R . .
C55 C 0.78597(15) 0.53493(14) 0.53799(11) 0.0295(4) Uani 1 1 d . . .
C56 C 0.82417(13) 0.60822(13) 0.60011(10) 0.0238(3) Uani 1 1 d . . .
H56 H 0.7967 0.6072 0.6461 0.029 Uiso 1 1 calc R . .
C57 C 0.94224(19) 0.6073(2) 0.39183(13) 0.0457(6) Uani 1 1 d . . .
C58 C 0.70389(19) 0.45521(18) 0.54506(14) 0.0466(6) Uani 1 1 d . . .
C61 C 0.92787(11) 0.73789(12) 0.75407(9) 0.0178(3) Uani 1 1 d . . .
C62 C 0.94677(12) 0.64836(12) 0.77102(10) 0.0210(3) Uani 1 1 d . . .
H62 H 0.9561 0.6037 0.7301 0.025 Uiso 1 1 calc R . .
C63 C 0.95233(13) 0.62293(13) 0.84621(10) 0.0231(3) Uani 1 1 d . A .
C64 C 0.94177(13) 0.68708(13) 0.90804(10) 0.0240(3) Uani 1 1 d . . .
H64 H 0.9476 0.6705 0.9595 0.029 Uiso 1 1 calc R . .
C65 C 0.92259(12) 0.77554(13) 0.89291(9) 0.0211(3) Uani 1 1 d . . .
C66 C 0.91506(12) 0.80020(12) 0.81737(9) 0.0195(3) Uani 1 1 d . . .
H66 H 0.9008 0.8611 0.8085 0.023 Uiso 1 1 calc R . .
C67 C 0.96783(19) 0.52535(16) 0.86138(13) 0.0379(5) Uani 1 1 d . . .
C68 C 0.91300(15) 0.84575(15) 0.95971(11) 0.0295(4) Uani 1 1 d . . .
C71 C 0.86753(11) 0.84954(12) 0.64572(9) 0.0178(3) Uani 1 1 d . . .
C72 C 0.77148(12) 0.83699(12) 0.65877(10) 0.0201(3) Uani 1 1 d . . .
H72 H 0.7490 0.7883 0.6886 0.024 Uiso 1 1 calc R . .
C73 C 0.70797(12) 0.89363(13) 0.62944(11) 0.0232(3) Uani 1 1 d . A .
C74 C 0.73869(13) 0.96697(13) 0.58706(11) 0.0255(3) Uani 1 1 d . . .
H74 H 0.6955 1.0056 0.5668 0.031 Uiso 1 1 calc R . .
C75 C 0.83411(14) 0.98239(13) 0.57515(10) 0.0241(3) Uani 1 1 d . A .
C76 C 0.89662(12) 0.92460(12) 0.60303(9) 0.0204(3) Uani 1 1 d . . .
H76 H 0.9611 0.9362 0.5929 0.025 Uiso 1 1 calc R . .
C77 C 0.60478(14) 0.87308(15) 0.64238(13) 0.0318(4) Uani 1 1 d . . .
C78 C 0.86915(17) 1.06094(16) 0.52898(13) 0.0358(5) Uani 1 1 d . . .
B B 0.93740(13) 0.77351(13) 0.66878(10) 0.0173(3) Uani 1 1 d . . .
F41 F 1.17773(15) 1.04494(14) 0.87089(11) 0.0828(7) Uani 1 1 d . . .
F42 F 1.16948(11) 1.12272(11) 0.77342(12) 0.0669(5) Uani 1 1 d . . .
F43 F 1.30458(9) 1.08971(11) 0.82064(10) 0.0553(4) Uani 1 1 d . . .
F44 F 1.3864(4) 0.8102(5) 0.6976(3) 0.0507(11) Uani 0.619(10) 1 d P A 1
F45 F 1.3198(4) 0.8045(6) 0.5824(5) 0.0758(19) Uani 0.619(10) 1 d P A 1
F46 F 1.2787(4) 0.6873(4) 0.6460(5) 0.079(2) Uani 0.619(10) 1 d P A 1
F44B F 1.3849(7) 0.8168(10) 0.6755(11) 0.137(6) Uani 0.381(10) 1 d PU A 2
F46B F 1.2896(9) 0.6876(8) 0.6629(7) 0.069(3) Uani 0.381(10) 1 d P A 2
F45B F 1.2804(11) 0.7587(14) 0.5719(7) 0.117(6) Uani 0.381(10) 1 d P A 2
F51 F 0.9041(6) 0.6550(9) 0.3428(4) 0.129(4) Uani 0.619(10) 1 d P A 1
F52 F 1.0343(3) 0.6452(6) 0.4033(2) 0.0767(19) Uani 0.619(10) 1 d P A 1
F53 F 0.9340(9) 0.5189(4) 0.3551(5) 0.137(4) Uani 0.619(10) 1 d P A 1
F53B F 0.9611(16) 0.6927(5) 0.3711(6) 0.141(8) Uani 0.381(10) 1 d P A 2
F51B F 1.0136(12) 0.5671(17) 0.3948(6) 0.141(8) Uani 0.381(10) 1 d P A 2
F52B F 0.8797(5) 0.5612(8) 0.3304(3) 0.070(3) Uani 0.381(10) 1 d P A 2
F54 F 0.63968(12) 0.42714(12) 0.47870(10) 0.0614(4) Uani 1 1 d . . .
F55 F 0.73404(16) 0.37625(13) 0.56329(13) 0.0878(7) Uani 1 1 d . . .
F56 F 0.65517(16) 0.47937(15) 0.59955(13) 0.1055(9) Uani 1 1 d . . .
F61 F 0.9836(8) 0.4719(8) 0.8016(6) 0.092(3) Uani 0.619(10) 1 d P A 1
F62 F 0.8972(6) 0.4745(6) 0.8864(4) 0.0659(18) Uani 0.619(10) 1 d P A 1
F63 F 1.0420(6) 0.5286(7) 0.9200(4) 0.073(2) Uani 0.619(10) 1 d P A 1
F62B F 0.8780(10) 0.4680(11) 0.8588(11) 0.109(6) Uani 0.381(10) 1 d P A 2
F61B F 1.0098(10) 0.4847(12) 0.8079(10) 0.053(3) Uani 0.381(10) 1 d P A 2
F63B F 1.0248(12) 0.5253(11) 0.9266(5) 0.092(5) Uani 0.381(10) 1 d PU A 2
F64 F 0.87185(11) 0.91711(11) 0.93640(8) 0.0499(4) Uani 1 1 d . . .
F65 F 0.99886(11) 0.88827(11) 1.00314(9) 0.0546(4) Uani 1 1 d . . .
F66 F 0.86102(15) 0.80370(12) 1.00794(10) 0.0701(5) Uani 1 1 d . . .
F71 F 0.5992(8) 0.8887(8) 0.7194(5) 0.0424(13) Uani 0.619(10) 1 d P A 1
F72 F 0.5501(8) 0.9268(7) 0.6083(7) 0.0495(15) Uani 0.619(10) 1 d P A 1
F73 F 0.5634(11) 0.7805(11) 0.6179(13) 0.047(3) Uani 0.619(10) 1 d P A 1
F71B F 0.5953(13) 0.9058(14) 0.7104(10) 0.076(4) Uani 0.381(10) 1 d P A 2
F72B F 0.5482(13) 0.9137(14) 0.5887(13) 0.080(5) Uani 0.381(10) 1 d P A 2
F73B F 0.5623(19) 0.7815(17) 0.630(2) 0.039(3) Uani 0.381(10) 1 d P A 2
F74 F 0.8478(8) 1.0303(9) 0.4526(5) 0.080(3) Uani 0.619(10) 1 d P A 1
F75 F 0.8290(10) 1.1383(6) 0.5413(9) 0.0587(17) Uani 0.619(10) 1 d P A 1
F76 F 0.9639(6) 1.0932(8) 0.5456(7) 0.054(2) Uani 0.619(10) 1 d P A 1
F74B F 0.8678(11) 1.0280(15) 0.4554(10) 0.059(3) Uani 0.381(10) 1 d P A 2
F75B F 0.8145(18) 1.1237(12) 0.5255(15) 0.089(6) Uani 0.381(10) 1 d P A 2
F76B F 0.9606(11) 1.1052(15) 0.5567(12) 0.073(4) Uani 0.381(10) 1 d P A 2
H40 H 0.6313(15) 0.3399(15) 0.8905(12) 0.024(5) Uiso 1 1 d . . .
H50 H 0.5123(15) 0.2374(15) 0.8874(12) 0.028(6) Uiso 1 1 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'
Cl Cl 0.1484 0.1585 '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'
Ir Ir -1.4442 7.9887 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ir P1 165.577(15) . . ?
P2 Ir Cl2 93.542(16) . . ?
P1 Ir Cl2 97.656(16) . . ?
P2 Ir Cl1 96.997(16) . . ?
P1 Ir Cl1 93.646(16) . . ?
Cl2 Ir Cl1 81.437(17) . . ?
P2 Ir H40 81.7(8) . . ?
P1 Ir H40 87.8(8) . . ?
Cl2 Ir H40 173.2(8) . . ?
Cl1 Ir H40 94.2(8) . . ?
P2 Ir H50 82.6(8) . . ?
P1 Ir H50 87.0(8) . . ?
Cl2 Ir H50 97.1(8) . . ?
Cl1 Ir H50 178.5(8) . . ?
H40 Ir H50 87.2(12) . . ?
C13 P1 C1 104.19(9) . . ?
C13 P1 C7 104.95(9) . . ?
C1 P1 C7 101.58(8) . . ?
C13 P1 Ir 115.05(6) . . ?
C1 P1 Ir 116.17(6) . . ?
C7 P1 Ir 113.35(6) . . ?
C21 P2 C27 105.26(8) . . ?
C21 P2 C33 103.32(8) . . ?
C27 P2 C33 103.46(8) . . ?
C21 P2 Ir 112.99(6) . . ?
C27 P2 Ir 116.27(6) . . ?
C33 P2 Ir 114.19(6) . . ?
C19 Cl1 Ir 104.23(8) . . ?
C20 Cl2 Ir 102.45(8) . . ?
C2 C1 C6 118.73(17) . . ?
C2 C1 P1 121.58(14) . . ?
C6 C1 P1 119.68(14) . . ?
C1 C2 C3 120.24(18) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.34(19) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.06(19) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.64(19) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C8 C7 C12 118.81(18) . . ?
C8 C7 P1 118.23(15) . . ?
C12 C7 P1 122.86(15) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 119.83(19) . . ?
C14 C13 P1 121.42(16) . . ?
C18 C13 P1 118.48(16) . . ?
C13 C14 C15 118.8(2) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 Cl1 111.25(15) . . ?
C20 C19 H19A 109.4 . . ?
Cl1 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
Cl1 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 Cl2 111.06(15) . . ?
C19 C20 H20A 109.4 . . ?
Cl2 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
Cl2 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C26 C21 C22 119.21(17) . . ?
C26 C21 P2 118.90(14) . . ?
C22 C21 P2 121.42(14) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.86(19) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C32 C27 C28 118.60(17) . . ?
C32 C27 P2 120.29(14) . . ?
C28 C27 P2 121.03(14) . . ?
C29 C28 C27 120.70(19) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.1(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.53(19) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C38 C33 C34 118.35(16) . . ?
C38 C33 P2 121.51(13) . . ?
C34 C33 P2 120.12(14) . . ?
C35 C34 C33 120.63(18) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 120.18(18) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.90(18) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.29(19) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.64(17) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C46 C41 C42 115.48(15) . . ?
C46 C41 B 125.00(15) . . ?
C42 C41 B 119.03(14) . . ?
C43 C42 C41 122.80(16) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C44 C43 C42 120.42(17) . . ?
C44 C43 C47 121.04(17) . . ?
C42 C43 C47 118.47(17) . . ?
C43 C44 C45 118.06(17) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
C44 C45 C46 121.37(17) . . ?
C44 C45 C48 118.97(18) . . ?
C46 C45 C48 119.66(18) . . ?
C45 C46 C41 121.83(17) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
F41 C47 F43 107.7(2) . . ?
F41 C47 F42 105.7(2) . . ?
F43 C47 F42 105.03(19) . . ?
F41 C47 C43 112.49(19) . . ?
F43 C47 C43 113.53(18) . . ?
F42 C47 C43 111.8(2) . . ?
F44B C48 F46 114.4(8) . . ?
F44B C48 F45 84.8(9) . . ?
F46 C48 F45 110.2(5) . . ?
F44B C48 F45B 113.1(8) . . ?
F46 C48 F45B 82.3(8) . . ?
F45 C48 F45B 33.3(8) . . ?
F44B C48 F46B 105.1(9) . . ?
F46 C48 F46B 13.3(8) . . ?
F45 C48 F46B 120.3(7) . . ?
F45B C48 F46B 94.8(9) . . ?
F44B C48 F44 17.3(10) . . ?
F46 C48 F44 106.3(4) . . ?
F45 C48 F44 102.0(4) . . ?
F45B C48 F44 128.8(7) . . ?
F46B C48 F44 94.8(6) . . ?
F44B C48 C45 117.7(6) . . ?
F46 C48 C45 113.4(3) . . ?
F45 C48 C45 113.1(4) . . ?
F45B C48 C45 110.8(5) . . ?
F46B C48 C45 113.0(6) . . ?
F44 C48 C45 111.1(3) . . ?
C56 C51 C52 115.69(16) . . ?
C56 C51 B 120.30(14) . . ?
C52 C51 B 123.63(15) . . ?
C53 C52 C51 122.05(17) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C54 C53 C52 121.00(18) . . ?
C54 C53 C57 118.99(19) . . ?
C52 C53 C57 120.01(19) . . ?
C55 C54 C53 118.04(18) . . ?
C55 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
C54 C55 C56 120.88(18) . . ?
C54 C55 C58 119.24(18) . . ?
C56 C55 C58 119.86(18) . . ?
C55 C56 C51 122.30(17) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
F51B C57 F51 133.1(5) . . ?
F51B C57 F52 50.4(9) . . ?
F51 C57 F52 104.0(4) . . ?
F51B C57 F53B 112.2(9) . . ?
F51 C57 F53B 42.0(6) . . ?
F52 C57 F53B 66.3(8) . . ?
F51B C57 F52B 105.4(8) . . ?
F51 C57 F52B 60.8(4) . . ?
F52 C57 F52B 133.2(3) . . ?
F53B C57 F52B 100.4(6) . . ?
F51B C57 F53 58.6(8) . . ?
F51 C57 F53 107.0(5) . . ?
F52 C57 F53 105.0(4) . . ?
F53B C57 F53 133.5(4) . . ?
F52B C57 F53 50.6(4) . . ?
F51B C57 C53 112.8(4) . . ?
F51 C57 C53 113.7(3) . . ?
F52 C57 C53 113.8(2) . . ?
F53B C57 C53 112.4(4) . . ?
F52B C57 C53 112.7(3) . . ?
F53 C57 C53 112.6(3) . . ?
F56 C58 F55 106.0(2) . . ?
F56 C58 F54 107.0(2) . . ?
F55 C58 F54 105.4(2) . . ?
F56 C58 C55 112.71(19) . . ?
F55 C58 C55 112.6(2) . . ?
F54 C58 C55 112.6(2) . . ?
C62 C61 C66 115.88(14) . . ?
C62 C61 B 121.45(14) . . ?
C66 C61 B 121.99(14) . . ?
C63 C62 C61 121.97(16) . . ?
C63 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
C64 C63 C62 120.80(16) . . ?
C64 C63 C67 118.67(16) . . ?
C62 C63 C67 120.52(17) . . ?
C65 C64 C63 118.40(15) . . ?
C65 C64 H64 120.8 . . ?
C63 C64 H64 120.8 . . ?
C64 C65 C66 120.76(16) . . ?
C64 C65 C68 118.58(15) . . ?
C66 C65 C68 120.63(16) . . ?
C65 C66 C61 122.15(15) . . ?
C65 C66 H66 118.9 . . ?
C61 C66 H66 118.9 . . ?
F62 C67 F63B 89.8(8) . . ?
F62 C67 F61 106.3(7) . . ?
F63B C67 F61 115.1(7) . . ?
F62 C67 F61B 119.9(8) . . ?
F63B C67 F61B 104.0(9) . . ?
F61 C67 F61B 16.4(12) . . ?
F62 C67 F63 101.0(5) . . ?
F63B C67 F63 12.3(10) . . ?
F61 C67 F63 106.6(6) . . ?
F61B C67 F63 93.9(8) . . ?
F62 C67 F62B 21.6(9) . . ?
F63B C67 F62B 110.8(9) . . ?
F61 C67 F62B 92.2(9) . . ?
F61B C67 F62B 108.0(11) . . ?
F63 C67 F62B 121.4(7) . . ?
F62 C67 C63 114.0(4) . . ?
F63B C67 C63 114.0(7) . . ?
F61 C67 C63 114.8(5) . . ?
F61B C67 C63 112.4(7) . . ?
F63 C67 C63 112.9(5) . . ?
F62B C67 C63 107.5(6) . . ?
F66 C68 F65 105.97(18) . . ?
F66 C68 F64 107.45(18) . . ?
F65 C68 F64 105.71(17) . . ?
F66 C68 C65 112.25(17) . . ?
F65 C68 C65 112.20(16) . . ?
F64 C68 C65 112.78(16) . . ?
C72 C71 C76 115.82(15) . . ?
C72 C71 B 122.34(14) . . ?
C76 C71 B 121.40(14) . . ?
C73 C72 C71 122.19(15) . . ?
C73 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
C74 C73 C72 120.65(16) . . ?
C74 C73 C77 120.01(16) . . ?
C72 C73 C77 119.32(16) . . ?
C75 C74 C73 118.19(16) . . ?
C75 C74 H74 120.9 . . ?
C73 C74 H74 120.9 . . ?
C74 C75 C76 121.04(16) . . ?
C74 C75 C78 119.31(17) . . ?
C76 C75 C78 119.61(17) . . ?
C75 C76 C71 122.07(16) . . ?
C75 C76 H76 119.0 . . ?
C71 C76 H76 119.0 . . ?
F71B C77 F72 93.2(9) . . ?
F71B C77 F73B 106.7(18) . . ?
F72 C77 F73B 112.3(12) . . ?
F71B C77 F73 116.0(13) . . ?
F72 C77 F73 108.6(9) . . ?
F73B C77 F73 9(2) . . ?
F71B C77 F71 13.1(11) . . ?
F72 C77 F71 105.1(6) . . ?
F73B C77 F71 96.7(17) . . ?
F73 C77 F71 106.1(11) . . ?
F71B C77 F72B 108.3(11) . . ?
F72 C77 F72B 15.4(12) . . ?
F73B C77 F72B 103.7(14) . . ?
F73 C77 F72B 98.2(11) . . ?
F71 C77 F72B 119.7(9) . . ?
F71B C77 C73 113.4(9) . . ?
F72 C77 C73 114.1(5) . . ?
F73B C77 C73 114.9(12) . . ?
F73 C77 C73 110.5(8) . . ?
F71 C77 C73 112.0(5) . . ?
F72B C77 C73 109.2(8) . . ?
F75B C78 F76 117.7(11) . . ?
F75B C78 F74B 104.8(14) . . ?
F76 C78 F74B 94.8(8) . . ?
F75B C78 F76B 109.5(13) . . ?
F76 C78 F76B 11.4(13) . . ?
F74B C78 F76B 105.1(11) . . ?
F75B C78 F74 94.5(12) . . ?
F76 C78 F74 106.1(7) . . ?
F74B C78 F74 12.5(10) . . ?
F76B C78 F74 115.9(9) . . ?
F75B C78 F75 14.7(16) . . ?
F76 C78 F75 106.1(7) . . ?
F74B C78 F75 116.3(10) . . ?
F76B C78 F75 96.9(10) . . ?
F74 C78 F75 107.2(8) . . ?
F75B C78 C75 112.0(11) . . ?
F76 C78 C75 113.3(5) . . ?
F74B C78 C75 112.6(9) . . ?
F76B C78 C75 112.3(9) . . ?
F74 C78 C75 111.4(5) . . ?
F75 C78 C75 112.3(6) . . ?
C71 B C51 104.09(12) . . ?
C71 B C41 110.69(13) . . ?
C51 B C41 115.07(14) . . ?
C71 B C61 112.85(13) . . ?
C51 B C61 111.89(13) . . ?
C41 B C61 102.56(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir P2 2.3136(4) . ?
Ir P1 2.3145(4) . ?
Ir Cl2 2.5289(5) . ?
Ir Cl1 2.5329(5) . ?
Ir H40 1.43(2) . ?
Ir H50 1.49(2) . ?
P1 C13 1.8142(17) . ?
P1 C1 1.8263(18) . ?
P1 C7 1.8308(18) . ?
P2 C21 1.8186(18) . ?
P2 C27 1.8265(18) . ?
P2 C33 1.8270(17) . ?
Cl1 C19 1.806(2) . ?
Cl2 C20 1.804(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.398(3) . ?
C2 C3 1.394(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 C12 1.393(3) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 C18 1.396(3) . ?
C14 C15 1.399(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.358(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.491(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.396(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.395(3) . ?
C27 C28 1.397(3) . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.394(3) . ?
C33 C34 1.400(2) . ?
C34 C35 1.387(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C41 C46 1.402(2) . ?
C41 C42 1.403(2) . ?
C41 B 1.642(2) . ?
C42 C43 1.392(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(3) . ?
C43 C47 1.489(3) . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(2) . ?
C45 C48 1.501(3) . ?
C46 H46 0.9500 . ?
C47 F41 1.329(3) . ?
C47 F43 1.337(2) . ?
C47 F42 1.341(3) . ?
C48 F44B 1.224(11) . ?
C48 F46 1.292(6) . ?
C48 F45 1.321(7) . ?
C48 F45B 1.337(13) . ?
C48 F46B 1.347(10) . ?
C48 F44 1.349(5) . ?
C51 C56 1.400(2) . ?
C51 C52 1.401(2) . ?
C51 B 1.642(2) . ?
C52 C53 1.392(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(3) . ?
C53 C57 1.502(3) . ?
C54 C55 1.383(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(3) . ?
C55 C58 1.500(3) . ?
C56 H56 0.9500 . ?
C57 F51B 1.252(7) . ?
C57 F51 1.266(5) . ?
C57 F52 1.296(4) . ?
C57 F53B 1.299(8) . ?
C57 F52B 1.309(5) . ?
C57 F53 1.329(5) . ?
C58 F56 1.319(3) . ?
C58 F55 1.327(3) . ?
C58 F54 1.333(3) . ?
C61 C62 1.403(2) . ?
C61 C66 1.403(2) . ?
C61 B 1.644(2) . ?
C62 C63 1.396(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(3) . ?
C63 C67 1.491(3) . ?
C64 C65 1.381(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(2) . ?
C65 C68 1.498(2) . ?
C66 H66 0.9500 . ?
C67 F62 1.290(7) . ?
C67 F63B 1.291(9) . ?
C67 F61 1.303(10) . ?
C67 F61B 1.328(12) . ?
C67 F63 1.341(7) . ?
C67 F62B 1.375(14) . ?
C68 F66 1.326(2) . ?
C68 F65 1.332(2) . ?
C68 F64 1.332(2) . ?
C71 C72 1.403(2) . ?
C71 C76 1.405(2) . ?
C71 B 1.640(2) . ?
C72 C73 1.394(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.388(3) . ?
C73 C77 1.501(3) . ?
C74 C75 1.387(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.388(2) . ?
C75 C78 1.504(3) . ?
C76 H76 0.9500 . ?
C77 F71B 1.270(17) . ?
C77 F72 1.311(9) . ?
C77 F73B 1.31(3) . ?
C77 F73 1.336(17) . ?
C77 F71 1.361(10) . ?
C77 F72B 1.384(18) . ?
C78 F75B 1.29(2) . ?
C78 F76 1.316(10) . ?
C78 F74B 1.320(16) . ?
C78 F76B 1.326(17) . ?
C78 F74 1.331(10) . ?
C78 F75 1.346(12) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C19 C20 Cl2 -63.04(18) . . . . ?
