#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/69/7016992.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_7016992
loop_
_publ_author_name
'Ho, Joanne H. H.'
'Wagler, Jörg'
'Willis, Anthony C.'
'Messerle, Barbara A.'
_publ_section_title
;
 Synthesis and structures of homo- and heterobimetallic rhodium(i) and/or
 iridium(i) complexes of binucleating bis(1-pyrazolyl)methane ligands.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11031
_journal_page_last               11042
_journal_paper_doi               10.1039/c1dt10499c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C36 H42 Ir2 N8, 2(C32 H12 B F24), 0.2(C H2 Cl2)'
_chemical_formula_sum            'C100.2 H66.4 B2 Cl0.4 F48 Ir2 N8'
_chemical_formula_weight         2714.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.4040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1567(3)
_cell_length_b                   26.1697(5)
_cell_length_c                   15.2518(3)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.40
_cell_measurement_theta_min      2.41
_cell_volume                     5108.25(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep32 (Farugia)'
_computing_publication_material  'Shelx-97/ciftab(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61231
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.753
_exptl_absorpt_correction_T_max  0.5151
_exptl_absorpt_correction_T_min  0.3710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             2652.8
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.165
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         17747
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0322P)²+4.9464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                14160
_reflns_number_total             17747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10499c.txt
_cod_data_source_block           compound3
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C100.20 H66.40 B2 Cl0.40 F48 Ir2 N8'
_cod_database_code               7016992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.204045(7) -0.004499(3) 0.373418(6) 0.01976(3) Uani 1 1 d . . .
N1 N 0.18910(16) 0.00594(7) 0.50539(15) 0.0232(4) Uani 1 1 d . . .
N2 N 0.25083(16) 0.04002(7) 0.56078(14) 0.0222(4) Uani 1 1 d . . .
N3 N 0.23999(16) 0.07300(7) 0.37339(13) 0.0207(4) Uani 1 1 d . . .
N4 N 0.28748(15) 0.09716(7) 0.45101(14) 0.0207(4) Uani 1 1 d . . .
C1 C 0.1066(2) -0.07014(10) 0.3515(2) 0.0352(6) Uani 1 1 d . . .
H1 H 0.0587 -0.0730 0.3935 0.042 Uiso 1 1 calc R . .
C2 C 0.2099(2) -0.08542(9) 0.3896(2) 0.0333(6) Uani 1 1 d . . .
H2 H 0.2220 -0.0971 0.4537 0.040 Uiso 1 1 calc R . .
C3 C 0.2794(2) -0.11156(10) 0.3355(2) 0.0384(7) Uani 1 1 d . . .
H3A H 0.3271 -0.1356 0.3753 0.046 Uiso 1 1 calc R . .
H3B H 0.2351 -0.1316 0.2861 0.046 Uiso 1 1 calc R . .
C4 C 0.3435(2) -0.07371(11) 0.2959(2) 0.0367(6) Uani 1 1 d . . .
H4A H 0.4128 -0.0698 0.3379 0.044 Uiso 1 1 calc R . .
H4B H 0.3550 -0.0876 0.2386 0.044 Uiso 1 1 calc R . .
C5 C 0.2927(2) -0.02166(10) 0.27811(18) 0.0287(5) Uani 1 1 d . . .
H5 H 0.3423 0.0061 0.2709 0.034 Uiso 1 1 calc R . .
C6 C 0.1896(2) -0.01243(10) 0.23176(18) 0.0322(6) Uani 1 1 d . . .
H6 H 0.1790 0.0205 0.1975 0.039 Uiso 1 1 calc R . .
C7 C 0.1167(3) -0.05513(12) 0.1894(2) 0.0457(8) Uani 1 1 d . . .
H7A H 0.0694 -0.0425 0.1333 0.055 Uiso 1 1 calc R . .
H7B H 0.1583 -0.0836 0.1730 0.055 Uiso 1 1 calc R . .
C8 C 0.0519(2) -0.07483(14) 0.2525(2) 0.0495(9) Uani 1 1 d . . .
H8A H 0.0348 -0.1112 0.2385 0.059 Uiso 1 1 calc R . .
H8B H -0.0146 -0.0556 0.2415 0.059 Uiso 1 1 calc R . .
C9 C 0.1297(2) -0.01561(10) 0.5557(2) 0.0299(5) Uani 1 1 d . . .
H9 H 0.0782 -0.0410 0.5350 0.036 Uiso 1 1 calc R . .
C10 C 0.1540(3) 0.00450(11) 0.6425(2) 0.0375(7) Uani 1 1 d . . .
H10 H 0.1233 -0.0044 0.6910 0.045 Uiso 1 1 calc R . .
C11 C 0.2309(2) 0.03956(10) 0.64373(17) 0.0293(5) Uani 1 1 d . . .
H11 H 0.2643 0.0599 0.6937 0.035 Uiso 1 1 calc R . .
C12 C 0.2120(2) 0.11008(9) 0.31280(18) 0.0279(5) Uani 1 1 d . . .
H12 H 0.1764 0.1048 0.2518 0.033 Uiso 1 1 calc R . .
C13 C 0.2421(2) 0.15758(10) 0.3510(2) 0.0362(6) Uani 1 1 d . . .
H13 H 0.2315 0.1899 0.3220 0.043 Uiso 1 1 calc R . .
C14 C 0.2900(2) 0.14814(9) 0.43872(19) 0.0288(5) Uani 1 1 d . . .
H14 H 0.3196 0.1728 0.4829 0.035 Uiso 1 1 calc R . .
C15 C 0.33339(18) 0.06687(8) 0.53028(16) 0.0205(4) Uani 1 1 d . . .
H15 H 0.3673 0.0910 0.5792 0.025 Uiso 1 1 calc R . .
C16 C 0.41807(17) 0.03096(8) 0.51266(15) 0.0179(4) Uani 1 1 d . . .
C17 C 0.48416(18) 0.04764(9) 0.45959(16) 0.0216(4) Uani 1 1 d . . .
H17 H 0.4737 0.0804 0.4320 0.026 Uiso 1 1 calc R . .
C18 C 0.56558(18) 0.01681(9) 0.44655(16) 0.0210(4) Uani 1 1 d . . .
H18 H 0.6101 0.0284 0.4097 0.025 Uiso 1 1 calc R . .
F1 F 0.48725(17) 0.14273(10) 1.30713(16) 0.0701(7) Uani 1 1 d . . .
F2 F 0.6175(2) 0.17139(8) 1.40373(13) 0.0598(6) Uani 1 1 d . . .
F3 F 0.63735(18) 0.10760(7) 1.32289(13) 0.0523(5) Uani 1 1 d . . .
F4 F 0.64317(19) 0.35202(7) 1.2167(2) 0.0920(10) Uani 1 1 d . . .
F5 F 0.7760(3) 0.32245(10) 1.30696(17) 0.0967(10) Uani 1 1 d . . .
F6 F 0.77875(16) 0.33344(7) 1.17145(15) 0.0515(5) Uani 1 1 d . . .
F7 F 0.15348(18) 0.08886(17) 0.9336(2) 0.0777(9) Uani 0.84 1 d P A 1
F8 F 0.2308(3) 0.0732(2) 1.0669(3) 0.124(2) Uani 0.84 1 d P A 1
F9 F 0.2142(2) 0.14833(13) 1.0205(3) 0.0937(15) Uani 0.84 1 d P A 1
F7A F 0.2564(11) 0.1073(9) 1.0827(9) 0.0777(9) Uani 0.16 1 d PD A 2
F8A F 0.1867(17) 0.1395(9) 0.9677(18) 0.124(2) Uani 0.16 1 d PD A 2
F9A F 0.1817(14) 0.0613(6) 0.992(2) 0.0937(15) Uani 0.16 1 d PD a 2
F10 F 0.45591(16) 0.01423(7) 0.75851(12) 0.0443(4) Uani 1 1 d . . .
F11 F 0.4035(2) -0.03616(8) 0.84874(17) 0.0725(8) Uani 1 1 d . . .
F12 F 0.56524(17) -0.01559(7) 0.87134(13) 0.0511(5) Uani 1 1 d . . .
F13 F 0.49144(15) 0.17415(7) 0.64022(12) 0.0452(5) Uani 1 1 d . . .
F14 F 0.57505(19) 0.24222(11) 0.62558(14) 0.0708(7) Uani 1 1 d . . .
F15 F 0.40734(16) 0.24264(7) 0.59423(12) 0.0466(5) Uani 1 1 d . . .
F16 F 0.3627(2) 0.35001(9) 0.93276(17) 0.0751(8) Uani 1 1 d . . .
F17 F 0.5003(2) 0.38250(9) 0.9104(3) 0.1054(12) Uani 1 1 d . . .
F18 F 0.3643(3) 0.37581(9) 0.80371(17) 0.0905(10) Uani 1 1 d . . .
F19 F 0.9629(3) 0.03450(12) 1.05503(19) 0.0915(12) Uani 0.89 1 d P B 1
F20 F 0.9937(2) 0.08392(10) 1.1668(2) 0.0696(8) Uani 0.89 1 d P B 1
F21 F 0.85530(16) 0.04105(9) 1.13924(18) 0.0508(6) Uani 0.89 1 d P B 1
F19A F 0.901(3) 0.0640(10) 1.1740(13) 0.0915(12) Uani 0.11 1 d PD B 2
F20A F 0.8810(18) 0.0261(6) 1.0648(16) 0.0696(8) Uani 0.11 1 d PD B 2
F21A F 1.0134(10) 0.0640(9) 1.1093(18) 0.0508(6) Uani 0.11 1 d PD B 2
C50 C 0.9301(2) 0.20960(12) 0.8823(2) 0.0293(7) Uani 0.72 1 d PD C 1
F22 F 1.0251(3) 0.19269(13) 0.8828(3) 0.0702(13) Uani 0.72 1 d PD C 1
F23 F 0.9408(7) 0.25737(15) 0.9117(5) 0.0558(18) Uani 0.72 1 d PD C 1
F24 F 0.8808(3) 0.21333(17) 0.7963(2) 0.0664(11) Uani 0.72 1 d PD C 1
C50A C 0.9445(5) 0.2113(3) 0.8981(4) 0.0293(7) Uani 0.28 1 d PD C 2
F22A F 0.9188(17) 0.2603(4) 0.8924(14) 0.048(4) Uani 0.28 1 d PDU C 2
F23A F 0.9361(8) 0.1951(3) 0.8145(6) 0.053(2) Uani 0.28 1 d PDU C 2
F24A F 1.0446(5) 0.2102(3) 0.9401(6) 0.053(2) Uani 0.28 1 d PDU C 2
B1 B 0.5912(2) 0.17773(9) 0.98711(18) 0.0179(4) Uani 1 1 d . . .
C19 C 0.60738(17) 0.19963(8) 1.09000(16) 0.0189(4) Uani 1 1 d . . .
C20 C 0.65362(18) 0.24754(8) 1.11457(16) 0.0212(4) Uani 1 1 d . . .
H20 H 0.6707 0.2686 1.0693 0.025 Uiso 1 1 calc R . .
C21 C 0.67524(19) 0.26509(9) 1.20315(17) 0.0242(5) Uani 1 1 d . . .
C22 C 0.6552(2) 0.23512(10) 1.27215(18) 0.0282(5) Uani 1 1 d . . .
H22 H 0.6706 0.2470 1.3327 0.034 Uiso 1 1 calc R . .
C23 C 0.6122(2) 0.18734(9) 1.24969(17) 0.0256(5) Uani 1 1 d . . .
C24 C 0.58815(19) 0.17023(9) 1.16069(17) 0.0235(5) Uani 1 1 d . . .
H24 H 0.5576 0.1374 1.1477 0.028 Uiso 1 1 calc R . .
C25 C 0.7166(2) 0.31803(11) 1.2237(2) 0.0371(6) Uani 1 1 d . . .
C26 C 0.5889(3) 0.15247(11) 1.3205(2) 0.0366(6) Uani 1 1 d . . .
C27 C 0.50903(17) 0.12982(8) 0.96827(16) 0.0189(4) Uani 1 1 d . . .
C28 C 0.41173(18) 0.13371(9) 0.99093(18) 0.0246(5) Uani 1 1 d . . .
H28 H 0.3970 0.1635 1.0215 0.029 Uiso 1 1 calc R . .
C29 C 0.33677(19) 0.09596(10) 0.97048(19) 0.0287(5) Uani 1 1 d . . .
C30 C 0.3537(2) 0.05242(10) 0.92428(17) 0.0273(5) Uani 1 1 d . . .
H30 H 0.3018 0.0266 0.9094 0.033 Uiso 1 1 calc R . .
C31 C 0.4487(2) 0.04768(9) 0.90045(16) 0.0237(5) Uani 1 1 d . . .
C32 C 0.52495(18) 0.08547(8) 0.92269(16) 0.0206(4) Uani 1 1 d . . .
H32 H 0.5897 0.0809 0.9063 0.025 Uiso 1 1 calc R . .
C33 C 0.2360(2) 0.10066(14) 0.9997(3) 0.0458(8) Uani 1 1 d D . .
C34 C 0.4685(2) 0.00259(10) 0.84646(19) 0.0328(6) Uani 1 1 d . . .
C35 C 0.54239(17) 0.21970(8) 0.90879(16) 0.0191(4) Uani 1 1 d . . .
C36 C 0.53710(19) 0.20737(9) 0.81830(16) 0.0225(5) Uani 1 1 d . . .
H36 H 0.5640 0.1754 0.8049 0.027 Uiso 1 1 calc R . .
C37 C 0.49437(19) 0.23990(9) 0.74772(17) 0.0247(5) Uani 1 1 d . . .
C38 C 0.4553(2) 0.28743(10) 0.76403(19) 0.0299(5) Uani 1 1 d . . .
H38 H 0.4270 0.3102 0.7161 0.036 Uiso 1 1 calc R . .
C39 C 0.4592(2) 0.30028(9) 0.85209(19) 0.0297(5) Uani 1 1 d . . .
C40 C 0.50086(19) 0.26716(9) 0.92331(18) 0.0239(5) Uani 1 1 d . . .
H40 H 0.5009 0.2772 0.9832 0.029 Uiso 1 1 calc R . .
C41 C 0.4931(2) 0.22501(12) 0.6532(2) 0.0355(6) Uani 1 1 d . . .
C42 C 0.4223(3) 0.35191(11) 0.8745(2) 0.0448(8) Uani 1 1 d . . .
C43 C 0.70978(18) 0.16144(8) 0.98123(15) 0.0188(4) Uani 1 1 d . . .
C44 C 0.76112(17) 0.12121(8) 1.03464(16) 0.0201(4) Uani 1 1 d . . .
H44 H 0.7231 0.1011 1.0679 0.024 Uiso 1 1 calc R . .
C45 C 0.86574(18) 0.10981(8) 1.04045(16) 0.0216(4) Uani 1 1 d . . .
C46 C 0.92422(19) 0.13842(9) 0.99323(18) 0.0247(5) Uani 1 1 d . . .
H46 H 0.9960 0.1312 0.9979 0.030 Uiso 1 1 calc R . .
C47 C 0.87507(19) 0.17774(9) 0.93922(17) 0.0233(5) Uani 1 1 d . . .
C48 C 0.77017(18) 0.18894(8) 0.93353(17) 0.0209(4) Uani 1 1 d . . .
H48 H 0.7387 0.2163 0.8958 0.025 Uiso 1 1 calc R . .
C49 C 0.9178(2) 0.06689(10) 1.0982(2) 0.0313(6) Uani 1 1 d . . .
Cl1 Cl 0.3098(9) 0.2070(5) 0.1729(8) 0.069(2) Uani 0.10 1 d PD D 1
C51 C 0.358(4) 0.2613(15) 0.131(2) 0.069(2) Uani 0.10 1 d PD D 1
H51A H 0.3558 0.2908 0.1715 0.083 Uiso 0.10 1 calc PR D 1
H51B H 0.4307 0.2558 0.1268 0.083 Uiso 0.10 1 calc PR D 1
Cl2 Cl 0.2779(9) 0.2726(5) 0.0255(7) 0.069(2) Uani 0.10 1 d PD D 1
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_3
N3 Ir1 N1 86.84(8) . .
N3 Ir1 C5 92.59(9) . .
N1 Ir1 C5 151.99(10) . .
N3 Ir1 C1 156.47(10) . .
N1 Ir1 C1 93.97(10) . .
C5 Ir1 C1 97.43(11) . .
N3 Ir1 C2 164.92(10) . .
N1 Ir1 C2 91.54(10) . .
C5 Ir1 C2 81.83(10) . .
C1 Ir1 C2 38.60(11) . .
N3 Ir1 C6 93.52(9) . .
N1 Ir1 C6 169.58(10) . .
C5 Ir1 C6 38.43(11) . .
C1 Ir1 C6 81.56(12) . .
C2 Ir1 C6 90.76(11) . .
C9 N1 N2 105.3(2) . .
C9 N1 Ir1 134.08(19) . .
N2 N1 Ir1 120.59(15) . .
C11 N2 N1 111.0(2) . .
C11 N2 C15 128.6(2) . .
N1 N2 C15 119.99(19) . .
C12 N3 N4 105.22(19) . .
C12 N3 Ir1 133.13(17) . .
N4 N3 Ir1 120.74(14) . .
C14 N4 N3 111.1(2) . .
C14 N4 C15 129.5(2) . .
N3 N4 C15 119.26(18) . .
C2 C1 C8 125.3(3) . .
C2 C1 Ir1 71.02(15) . .
C8 C1 Ir1 110.6(2) . .
C2 C1 H1 114.0 . .
C8 C1 H1 114.0 . .
Ir1 C1 H1 114.0 . .
C1 C2 C3 123.1(3) . .
C1 C2 Ir1 70.38(15) . .
C3 C2 Ir1 113.07(18) . .
C1 C2 H2 114.2 . .
C3 C2 H2 114.2 . .
Ir1 C2 H2 114.2 . .
C4 C3 C2 112.4(2) . .
C4 C3 H3A 109.1 . .
C2 C3 H3A 109.1 . .
C4 C3 H3B 109.1 . .
C2 C3 H3B 109.1 . .
H3A C3 H3B 107.9 . .
C5 C4 C3 113.3(2) . .
C5 C4 H4A 108.9 . .
C3 C4 H4A 108.9 . .
C5 C4 H4B 108.9 . .
C3 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
C6 C5 C4 125.6(3) . .
C6 C5 Ir1 71.66(16) . .
C4 C5 Ir1 111.05(18) . .
C6 C5 H5 113.6 . .
C4 C5 H5 113.6 . .
Ir1 C5 H5 113.6 . .
C5 C6 C7 122.1(3) . .
C5 C6 Ir1 69.92(15) . .
C7 C6 Ir1 113.7(2) . .
C5 C6 H6 114.5 . .
C7 C6 H6 114.5 . .
Ir1 C6 H6 114.5 . .
C8 C7 C6 111.9(3) . .
C8 C7 H7A 109.2 . .
C6 C7 H7A 109.2 . .
C8 C7 H7B 109.2 . .
C6 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
C7 C8 C1 113.4(2) . .
C7 C8 H8A 108.9 . .
C1 C8 H8A 108.9 . .
C7 C8 H8B 108.9 . .
C1 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
N1 C9 C10 110.5(2) . .
N1 C9 H9 124.8 . .
C10 C9 H9 124.8 . .
C11 C10 C9 105.9(2) . .
C11 C10 H10 127.1 . .
C9 C10 H10 127.1 . .
N2 C11 C10 107.3(2) . .
N2 C11 H11 126.3 . .
C10 C11 H11 126.3 . .
N3 C12 C13 110.8(2) . .
N3 C12 H12 124.6 . .
C13 C12 H12 124.6 . .
C14 C13 C12 105.7(2) . .
C14 C13 H13 127.1 . .
C12 C13 H13 127.1 . .
N4 C14 C13 107.2(2) . .
N4 C14 H14 126.4 . .
C13 C14 H14 126.4 . .
N4 C15 N2 109.35(19) . .
N4 C15 C16 111.60(19) . .
N2 C15 C16 112.78(18) . .
N4 C15 H15 107.6 . .
N2 C15 H15 107.6 . .
C16 C15 H15 107.6 . .
C17 C16 C18 119.4(2) . 3_656
C17 C16 C15 119.32(19) . .
C18 C16 C15 121.2(2) 3_656 .
C16 C17 C18 120.5(2) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C16 C18 C17 120.1(2) 3_656 .
C16 C18 H18 119.9 3_656 .
C17 C18 H18 119.9 . .
F22 C50 F23 106.7(5) . .
F22 C50 F24 106.0(3) . .
F23 C50 F24 104.7(4) . .
F22 C50 C47 113.0(2) . .
F23 C50 C47 110.8(5) . .
F24 C50 C47 114.9(3) . .
F24A C50A F23A 108.1(8) . .
F24A C50A F22A 105.2(10) . .
F23A C50A F22A 106.5(10) . .
F24A C50A C47 114.7(5) . .
F23A C50A C47 107.0(5) . .
F22A C50A C47 115.0(12) . .
C27 B1 C19 111.73(18) . .
C27 B1 C43 112.91(17) . .
C19 B1 C43 103.26(18) . .
C27 B1 C35 104.71(18) . .
C19 B1 C35 113.93(18) . .
C43 B1 C35 110.56(18) . .
C24 C19 C20 115.5(2) . .
C24 C19 B1 122.8(2) . .
C20 C19 B1 121.3(2) . .
C21 C20 C19 122.1(2) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C22 C21 C20 121.2(2) . .
C22 C21 C25 119.3(2) . .
C20 C21 C25 119.5(2) . .
C23 C22 C21 117.6(2) . .
C23 C22 H22 121.2 . .
C21 C22 H22 121.2 . .
C22 C23 C24 121.3(2) . .
C22 C23 C26 120.8(2) . .
C24 C23 C26 117.9(2) . .
C23 C24 C19 122.3(2) . .
C23 C24 H24 118.8 . .
C19 C24 H24 118.8 . .
F4 C25 F6 107.0(3) . .
F4 C25 F5 106.2(3) . .
F6 C25 F5 103.8(3) . .
F4 C25 C21 112.9(3) . .
F6 C25 C21 113.6(2) . .
F5 C25 C21 112.7(3) . .
F1 C26 F3 107.0(3) . .
F1 C26 F2 105.6(3) . .
F3 C26 F2 105.8(2) . .
F1 C26 C23 111.9(2) . .
F3 C26 C23 112.4(2) . .
F2 C26 C23 113.6(3) . .
C32 C27 C28 115.7(2) . .
C32 C27 B1 123.8(2) . .
C28 C27 B1 120.2(2) . .
C29 C28 C27 122.5(2) . .
C29 C28 H28 118.8 . .
C27 C28 H28 118.8 . .
C28 C29 C30 120.9(2) . .
C28 C29 C33 120.6(3) . .
C30 C29 C33 118.5(3) . .
C29 C30 C31 117.9(2) . .
C29 C30 H30 121.0 . .
C31 C30 H30 121.0 . .
C30 C31 C32 121.0(2) . .
C30 C31 C34 119.9(2) . .
C32 C31 C34 119.1(2) . .
C31 C32 C27 122.0(2) . .
C31 C32 H32 119.0 . .
C27 C32 H32 119.0 . .
F8A C33 F9A 113.8(17) . .
F8A C33 F7A 104.8(16) . .
F9A C33 F7A 101.3(16) . .
F8 C33 F9 106.5(4) . .
F8 C33 F7 107.0(4) . .
F9 C33 F7 102.4(3) . .
F8A C33 C29 111.6(8) . .
F9A C33 C29 115.6(7) . .
F7A C33 C29 108.5(7) . .
F8 C33 C29 114.3(3) . .
F9 C33 C29 113.6(3) . .
F7 C33 C29 112.2(3) . .
F12 C34 F11 107.3(2) . .
F12 C34 F10 104.7(2) . .
F11 C34 F10 105.4(2) . .
F12 C34 C31 113.7(2) . .
F11 C34 C31 113.0(3) . .
F10 C34 C31 111.9(2) . .
C40 C35 C36 115.4(2) . .
C40 C35 B1 125.6(2) . .
C36 C35 B1 118.95(19) . .
C37 C36 C35 122.8(2) . .
C37 C36 H36 118.6 . .
C35 C36 H36 118.6 . .
C36 C37 C38 120.7(2) . .
C36 C37 C41 120.2(2) . .
C38 C37 C41 119.0(2) . .
C39 C38 C37 117.5(2) . .
C39 C38 H38 121.2 . .
C37 C38 H38 121.2 . .
C38 C39 C40 121.8(2) . .
C38 C39 C42 120.1(2) . .
C40 C39 C42 118.0(3) . .
C35 C40 C39 121.7(2) . .
C35 C40 H40 119.1 . .
C39 C40 H40 119.1 . .
F14 C41 F13 106.0(3) . .
F14 C41 F15 106.8(2) . .
F13 C41 F15 105.0(2) . .
F14 C41 C37 113.0(3) . .
F13 C41 C37 113.4(2) . .
F15 C41 C37 112.0(2) . .
F16 C42 F17 105.8(3) . .
F16 C42 F18 104.3(3) . .
F17 C42 F18 107.3(3) . .
F16 C42 C39 113.2(3) . .
F17 C42 C39 112.4(3) . .
F18 C42 C39 113.2(3) . .
C48 C43 C44 115.7(2) . .
C48 C43 B1 123.95(19) . .
C44 C43 B1 119.9(2) . .
C45 C44 C43 122.2(2) . .
C45 C44 H44 118.9 . .
C43 C44 H44 118.9 . .
C46 C45 C44 120.7(2) . .
C46 C45 C49 118.5(2) . .
C44 C45 C49 120.8(2) . .
C47 C46 C45 118.2(2) . .
C47 C46 H46 120.9 . .
C45 C46 H46 120.9 . .
C46 C47 C48 120.9(2) . .
C46 C47 C50A 116.0(4) . .
C48 C47 C50A 122.6(4) . .
C46 C47 C50 122.4(2) . .
C48 C47 C50 116.7(2) . .
C47 C48 C43 122.3(2) . .
C47 C48 H48 118.8 . .
C43 C48 H48 118.8 . .
F19A C49 F21A 105.7(19) . .
F19A C49 F20A 101(2) . .
F21A C49 F20A 107.2(16) . .
F19 C49 F21 108.2(3) . .
F19 C49 F20 105.5(3) . .
F21 C49 F20 103.3(3) . .
F19A C49 C45 116.2(9) . .
F21A C49 C45 116.3(8) . .
F20A C49 C45 109.0(9) . .
F19 C49 C45 113.2(2) . .
F21 C49 C45 114.3(2) . .
F20 C49 C45 111.5(2) . .
Cl2 C51 Cl1 107(3) . .
Cl2 C51 H51A 110.4 . .
Cl1 C51 H51A 110.4 . .
Cl2 C51 H51B 110.4 . .
Cl1 C51 H51B 110.4 . .
H51A C51 H51B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N3 2.0825(19) .
Ir1 N1 2.085(2) .
Ir1 C5 2.112(3) .
Ir1 C1 2.123(2) .
Ir1 C2 2.131(2) .
Ir1 C6 2.135(3) .
N1 C9 1.340(3) .
N1 N2 1.360(3) .
N2 C11 1.350(3) .
N2 C15 1.458(3) .
N3 C12 1.332(3) .
N3 N4 1.360(3) .
N4 C14 1.349(3) .
N4 C15 1.455(3) .
C1 C2 1.406(4) .
C1 C8 1.520(5) .
C1 H1 1.0000 .
C2 C3 1.529(4) .
C2 H2 1.0000 .
C3 C4 1.514(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.514(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.398(4) .
C5 H5 1.0000 .
C6 C7 1.516(4) .
C6 H6 1.0000 .
C7 C8 1.516(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.391(4) .
C9 H9 0.9500 .
C10 C11 1.363(4) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.391(4) .
C12 H12 0.9500 .
C13 C14 1.362(4) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.528(3) .
C15 H15 1.0000 .
C16 C17 1.389(3) .
C16 C18 1.391(3) 3_656
C17 C18 1.392(3) .
C17 H17 0.9500 .
C18 C16 1.391(3) 3_656
C18 H18 0.9500 .
F1 C26 1.330(4) .
F2 C26 1.334(4) .
F3 C26 1.333(3) .
F4 C25 1.300(4) .
F5 C25 1.332(4) .
F6 C25 1.330(3) .
F7 C33 1.335(4) .
F8 C33 1.268(4) .
F9 C33 1.335(5) .
F7A C33 1.244(12) .
F8A C33 1.243(12) .
F9A C33 1.244(12) .
F10 C34 1.348(3) .
F11 C34 1.332(3) .
F12 C34 1.329(4) .
F13 C41 1.345(4) .
F14 C41 1.324(4) .
F15 C41 1.350(3) .
F16 C42 1.316(4) .
F17 C42 1.317(4) .
F18 C42 1.326(4) .
F19 C49 1.298(3) .
F20 C49 1.344(4) .
F21 C49 1.329(4) .
F19A C49 1.232(12) .
F20A C49 1.232(12) .
F21A C49 1.232(12) .
C50 F22 1.3244(19) .
C50 F23 1.325(2) .
C50 F24 1.3248(19) .
C50 C47 1.505(3) .
C50A F24A 1.324(2) .
C50A F23A 1.324(2) .
C50A F22A 1.324(2) .
C50A C47 1.505(4) .
B1 C27 1.637(3) .
B1 C19 1.638(4) .
B1 C43 1.640(3) .
B1 C35 1.640(3) .
C19 C24 1.395(3) .
C19 C20 1.406(3) .
C20 C21 1.392(3) .
C20 H20 0.9500 .
C21 C22 1.386(4) .
C21 C25 1.495(4) .
C22 C23 1.383(4) .
C22 H22 0.9500 .
C23 C24 1.394(4) .
C23 C26 1.498(4) .
C24 H24 0.9500 .
C27 C32 1.394(3) .
C27 C28 1.405(3) .
C28 C29 1.379(3) .
C28 H28 0.9500 .
C29 C30 1.385(4) .
C29 C33 1.498(4) .
C30 C31 1.386(4) .
C30 H30 0.9500 .
C31 C32 1.393(3) .
C31 C34 1.496(4) .
C32 H32 0.9500 .
C35 C40 1.395(3) .
C35 C36 1.403(3) .
C36 C37 1.385(3) .
C36 H36 0.9500 .
C37 C38 1.390(3) .
C37 C41 1.490(4) .
C38 C39 1.374(4) .
C38 H38 0.9500 .
C39 C40 1.398(3) .
C39 C42 1.501(4) .
C40 H40 0.9500 .
C43 C48 1.395(3) .
C43 C44 1.405(3) .
C44 C45 1.391(3) .
C44 H44 0.9500 .
C45 C46 1.388(3) .
C45 C49 1.492(3) .
C46 C47 1.382(3) .
C46 H46 0.9500 .
C47 C48 1.394(3) .
C48 H48 0.9500 .
Cl1 C51 1.73(3) .
C51 Cl2 1.73(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Ir1 N1 C9 148.4(2) . .
C5 Ir1 N1 C9 -122.0(3) . .
C1 Ir1 N1 C9 -8.0(2) . .
C2 Ir1 N1 C9 -46.6(2) . .
C6 Ir1 N1 C9 56.1(6) . .
N3 Ir1 N1 N2 -33.92(17) . .
C5 Ir1 N1 N2 55.7(3) . .
C1 Ir1 N1 N2 169.65(18) . .
C2 Ir1 N1 N2 131.08(18) . .
C6 Ir1 N1 N2 -126.2(5) . .
C9 N1 N2 C11 0.3(3) . .
Ir1 N1 N2 C11 -177.93(16) . .
C9 N1 N2 C15 173.8(2) . .
Ir1 N1 N2 C15 -4.5(3) . .
N1 Ir1 N3 C12 -137.7(2) . .
C5 Ir1 N3 C12 70.3(3) . .
C1 Ir1 N3 C12 -45.0(4) . .
C2 Ir1 N3 C12 138.1(4) . .
C6 Ir1 N3 C12 31.8(3) . .
N1 Ir1 N3 N4 29.61(17) . .
C5 Ir1 N3 N4 -122.34(18) . .
C1 Ir1 N3 N4 122.3(3) . .
C2 Ir1 N3 N4 -54.6(4) . .
C6 Ir1 N3 N4 -160.82(18) . .
C12 N3 N4 C14 -0.6(3) . .
Ir1 N3 N4 C14 -171.09(17) . .
C12 N3 N4 C15 -176.4(2) . .
Ir1 N3 N4 C15 13.2(3) . .
N3 Ir1 C1 C2 -178.7(2) . .
N1 Ir1 C1 C2 -87.50(18) . .
C5 Ir1 C1 C2 66.86(19) . .
C6 Ir1 C1 C2 101.97(19) . .
N3 Ir1 C1 C8 59.8(3) . .
N1 Ir1 C1 C8 151.0(2) . .
C5 Ir1 C1 C8 -54.7(2) . .
C2 Ir1 C1 C8 -121.5(3) . .
C6 Ir1 C1 C8 -19.6(2) . .
C8 C1 C2 C3 -3.1(4) . .
Ir1 C1 C2 C3 -105.3(2) . .
C8 C1 C2 Ir1 102.2(3) . .
N3 Ir1 C2 C1 178.0(3) . .
N1 Ir1 C2 C1 94.43(18) . .
C5 Ir1 C2 C1 -112.90(19) . .
C6 Ir1 C2 C1 -75.41(19) . .
N3 Ir1 C2 C3 -63.4(5) . .
N1 Ir1 C2 C3 -147.0(2) . .
C5 Ir1 C2 C3 5.7(2) . .
C1 Ir1 C2 C3 118.6(3) . .
C6 Ir1 C2 C3 43.2(2) . .
C1 C2 C3 C4 91.1(3) . .
Ir1 C2 C3 C4 10.2(3) . .
C2 C3 C4 C5 -27.7(4) . .
C3 C4 C5 C6 -49.9(4) . .
C3 C4 C5 Ir1 32.2(3) . .
N3 Ir1 C5 C6 -92.39(16) . .
N1 Ir1 C5 C6 179.46(16) . .
C1 Ir1 C5 C6 66.27(17) . .
C2 Ir1 C5 C6 101.68(17) . .
N3 Ir1 C5 C4 145.6(2) . .
N1 Ir1 C5 C4 57.4(3) . .
C1 Ir1 C5 C4 -55.8(2) . .
C2 Ir1 C5 C4 -20.3(2) . .
C6 Ir1 C5 C4 -122.0(3) . .
C4 C5 C6 C7 -2.9(4) . .
Ir1 C5 C6 C7 -106.0(3) . .
C4 C5 C6 Ir1 103.2(3) . .
N3 Ir1 C6 C5 89.74(16) . .
N1 Ir1 C6 C5 -178.6(4) . .
C1 Ir1 C6 C5 -113.41(17) . .
C2 Ir1 C6 C5 -75.80(17) . .
N3 Ir1 C6 C7 -153.0(2) . .
N1 Ir1 C6 C7 -61.3(6) . .
C5 Ir1 C6 C7 117.3(3) . .
C1 Ir1 C6 C7 3.9(2) . .
C2 Ir1 C6 C7 41.5(2) . .
C5 C6 C7 C8 93.2(4) . .
Ir1 C6 C7 C8 12.8(3) . .
C6 C7 C8 C1 -29.9(4) . .
C2 C1 C8 C7 -48.0(4) . .
Ir1 C1 C8 C7 32.8(3) . .
N2 N1 C9 C10 -0.3(3) . .
Ir1 N1 C9 C10 177.62(19) . .
N1 C9 C10 C11 0.2(3) . .
N1 N2 C11 C10 -0.2(3) . .
C15 N2 C11 C10 -173.0(2) . .
C9 C10 C11 N2 0.0(3) . .
N4 N3 C12 C13 0.5(3) . .
Ir1 N3 C12 C13 169.2(2) . .
N3 C12 C13 C14 -0.2(3) . .
N3 N4 C14 C13 0.5(3) . .
C15 N4 C14 C13 175.7(2) . .
C12 C13 C14 N4 -0.2(3) . .
C14 N4 C15 N2 119.1(3) . .
N3 N4 C15 N2 -66.0(3) . .
C14 N4 C15 C16 -115.4(3) . .
N3 N4 C15 C16 59.4(3) . .
C11 N2 C15 N4 -127.0(2) . .
N1 N2 C15 N4 60.9(3) . .
C11 N2 C15 C16 108.2(3) . .
N1 N2 C15 C16 -63.9(3) . .
N4 C15 C16 C17 37.8(3) . .
N2 C15 C16 C17 161.4(2) . .
N4 C15 C16 C18 -146.4(2) . 3_656
N2 C15 C16 C18 -22.8(3) . 3_656
C18 C16 C17 C18 0.5(4) 3_656 .
C15 C16 C17 C18 176.4(2) . .
C16 C17 C18 C16 -0.5(4) . 3_656
C27 B1 C19 C24 23.2(3) . .
C43 B1 C19 C24 -98.4(2) . .
C35 B1 C19 C24 141.6(2) . .
C27 B1 C19 C20 -164.5(2) . .
C43 B1 C19 C20 73.9(2) . .
C35 B1 C19 C20 -46.1(3) . .
C24 C19 C20 C21 -2.2(3) . .
B1 C19 C20 C21 -175.0(2) . .
C19 C20 C21 C22 2.3(4) . .
C19 C20 C21 C25 -175.2(2) . .
C20 C21 C22 C23 -0.6(4) . .
C25 C21 C22 C23 176.9(2) . .
C21 C22 C23 C24 -1.0(4) . .
C21 C22 C23 C26 179.6(2) . .
C22 C23 C24 C19 1.0(4) . .
C26 C23 C24 C19 -179.6(2) . .
C20 C19 C24 C23 0.6(3) . .
B1 C19 C24 C23 173.3(2) . .
C22 C21 C25 F4 -89.4(4) . .
C20 C21 C25 F4 88.1(3) . .
C22 C21 C25 F6 148.7(3) . .
C20 C21 C25 F6 -33.8(4) . .
C22 C21 C25 F5 31.0(4) . .
C20 C21 C25 F5 -151.5(3) . .
C22 C23 C26 F1 116.9(3) . .
C24 C23 C26 F1 -62.6(3) . .
C22 C23 C26 F3 -122.7(3) . .
C24 C23 C26 F3 57.9(4) . .
C22 C23 C26 F2 -2.6(4) . .
C24 C23 C26 F2 178.0(2) . .
C19 B1 C27 C32 -136.8(2) . .
C43 B1 C27 C32 -20.9(3) . .
C35 B1 C27 C32 99.4(2) . .
C19 B1 C27 C28 49.2(3) . .
C43 B1 C27 C28 165.1(2) . .
C35 B1 C27 C28 -74.6(3) . .
C32 C27 C28 C29 0.7(4) . .
B1 C27 C28 C29 175.1(2) . .
C27 C28 C29 C30 -1.4(4) . .
C27 C28 C29 C33 177.2(3) . .
C28 C29 C30 C31 0.9(4) . .
C33 C29 C30 C31 -177.7(3) . .
C29 C30 C31 C32 0.3(4) . .
C29 C30 C31 C34 -176.9(2) . .
C30 C31 C32 C27 -1.0(4) . .
C34 C31 C32 C27 176.2(2) . .
C28 C27 C32 C31 0.5(3) . .
B1 C27 C32 C31 -173.7(2) . .
C28 C29 C33 F8A 59.7(18) . .
C30 C29 C33 F8A -121.6(18) . .
C28 C29 C33 F9A -168.1(18) . .
C30 C29 C33 F9A 10.5(18) . .
C28 C29 C33 F7A -55.2(12) . .
C30 C29 C33 F7A 123.4(12) . .
C28 C29 C33 F8 -103.6(5) . .
C30 C29 C33 F8 75.1(5) . .
C28 C29 C33 F9 18.9(5) . .
C30 C29 C33 F9 -162.5(3) . .
C28 C29 C33 F7 134.4(3) . .
C30 C29 C33 F7 -46.9(4) . .
C30 C31 C34 F12 -141.2(3) . .
C32 C31 C34 F12 41.5(3) . .
C30 C31 C34 F11 -18.5(4) . .
C32 C31 C34 F11 164.2(3) . .
C30 C31 C34 F10 100.4(3) . .
C32 C31 C34 F10 -76.9(3) . .
C27 B1 C35 C40 112.0(2) . .
C19 B1 C35 C40 -10.3(3) . .
C43 B1 C35 C40 -126.1(2) . .
C27 B1 C35 C36 -65.4(3) . .
C19 B1 C35 C36 172.2(2) . .
C43 B1 C35 C36 56.5(3) . .
C40 C35 C36 C37 0.4(3) . .
B1 C35 C36 C37 178.1(2) . .
C35 C36 C37 C38 0.9(4) . .
C35 C36 C37 C41 178.7(2) . .
C36 C37 C38 C39 -1.1(4) . .
C41 C37 C38 C39 -179.0(3) . .
C37 C38 C39 C40 0.1(4) . .
C37 C38 C39 C42 177.5(3) . .
C36 C35 C40 C39 -1.4(4) . .
B1 C35 C40 C39 -178.9(2) . .
C38 C39 C40 C35 1.2(4) . .
C42 C39 C40 C35 -176.2(3) . .
C36 C37 C41 F14 -93.3(3) . .
C38 C37 C41 F14 84.6(3) . .
C36 C37 C41 F13 27.4(4) . .
C38 C37 C41 F13 -154.6(2) . .
C36 C37 C41 F15 146.0(2) . .
C38 C37 C41 F15 -36.0(4) . .
C38 C39 C42 F16 134.8(3) . .
C40 C39 C42 F16 -47.7(4) . .
C38 C39 C42 F17 -105.5(4) . .
C40 C39 C42 F17 72.0(4) . .
C38 C39 C42 F18 16.3(5) . .
C40 C39 C42 F18 -166.2(3) . .
C27 B1 C43 C48 132.8(2) . .
C19 B1 C43 C48 -106.4(2) . .
C35 B1 C43 C48 15.8(3) . .
C27 B1 C43 C44 -55.1(3) . .
C19 B1 C43 C44 65.8(2) . .
C35 B1 C43 C44 -172.0(2) . .
C48 C43 C44 C45 0.7(3) . .
B1 C43 C44 C45 -172.1(2) . .
C43 C44 C45 C46 0.3(4) . .
C43 C44 C45 C49 179.8(2) . .
C44 C45 C46 C47 -1.2(4) . .
C49 C45 C46 C47 179.3(2) . .
C45 C46 C47 C48 1.1(4) . .
C45 C46 C47 C50A 173.2(4) . .
C45 C46 C47 C50 -177.4(2) . .
F24A C50A C47 C46 -21.0(9) . .
F23A C50A C47 C46 98.8(7) . .
F22A C50A C47 C46 -143.2(10) . .
F24A C50A C47 C48 150.9(6) . .
F23A C50A C47 C48 -89.3(8) . .
F22A C50A C47 C48 28.7(11) . .
F24A C50A C47 C50 -151(3) . .
F23A C50A C47 C50 -31(2) . .
F22A C50A C47 C50 87(3) . .
F22 C50 C47 C46 6.3(5) . .
F23 C50 C47 C46 -113.3(5) . .
F24 C50 C47 C46 128.2(3) . .
F22 C50 C47 C48 -172.2(3) . .
F23 C50 C47 C48 68.1(4) . .
F24 C50 C47 C48 -50.3(4) . .
F22 C50 C47 C50A 61(2) . .
F23 C50 C47 C50A -59(2) . .
F24 C50 C47 C50A -177(3) . .
C46 C47 C48 C43 -0.1(4) . .
C50A C47 C48 C43 -171.6(4) . .
C50 C47 C48 C43 178.5(2) . .
C44 C43 C48 C47 -0.8(3) . .
B1 C43 C48 C47 171.7(2) . .
C46 C45 C49 F19A 135(2) . .
C44 C45 C49 F19A -45(2) . .
C46 C45 C49 F21A 9.3(17) . .
C44 C45 C49 F21A -170.1(16) . .
C46 C45 C49 F20A -111.9(16) . .
C44 C45 C49 F20A 68.7(16) . .
C46 C45 C49 F19 -54.2(4) . .
C44 C45 C49 F19 126.3(3) . .
C46 C45 C49 F21 -178.7(3) . .
C44 C45 C49 F21 1.9(4) . .
C46 C45 C49 F20 64.6(3) . .
C44 C45 C49 F20 -114.9(3) . .
