#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/64/4076404.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_4076404
loop_
_publ_author_name
'Hua, Carol'
'Vuong, Khuong Q.'
'Bhadbhade, Mohan'
'Messerle, Barbara A.'
_publ_section_title
;
 New Rhodium(I) and Iridium(I) Complexes Containing Mixed
 Pyrazolyl--1,2,3-Triazolyl Ligands As Catalysts for Hydroamination
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1790
_journal_paper_doi               10.1021/om201171b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C47.5 H25 B Cl F24 Ir N5 O2'
_chemical_formula_weight         1392.18
_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                92.637(3)
_cell_angle_beta                 108.229(2)
_cell_angle_gamma                105.087(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5688(10)
_cell_length_b                   13.8752(11)
_cell_length_c                   15.9496(13)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      27.908
_cell_measurement_theta_min      2.579
_cell_volume                     2526.1(4)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      155(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32348
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    2.830
_exptl_absorpt_correction_T_max  0.8222
_exptl_absorpt_correction_T_min  0.5597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            'Oragne red'
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rhombic plates'
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.723
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         8632
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                8077
_reflns_number_total             8632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201171b_si_002.cif
_cod_data_source_block           carol6_reprocess_p1bar
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47.50 H25 B Cl F24 Ir N5 O2'
_cod_database_code               4076404
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 0.06046(2) 0.115859(16) -0.014991(14) 0.03500(12) Uani 1 1 d . . .
N2 N -0.0463(5) 0.1702(4) 0.0403(3) 0.0366(12) Uani 1 1 d . . .
N1 N -0.0068(5) 0.2317(4) 0.1194(4) 0.0396(12) Uani 1 1 d . . .
N3' N 0.1716(4) 0.1303(4) 0.1134(3) 0.0327(11) Uani 1 1 d . . .
N2' N 0.2441(5) 0.0764(5) 0.1411(4) 0.0489(14) Uani 1 1 d . . .
N1' N 0.3038(5) 0.1106(5) 0.2264(5) 0.0541(16) Uani 1 1 d . . .
C3 C -0.1615(7) 0.1537(6) 0.0079(6) 0.056(2) Uani 1 1 d . . .
H3 H -0.2122 0.1122 -0.0462 0.068 Uiso 1 1 calc R . .
C4 C -0.1950(8) 0.2046(7) 0.0633(8) 0.071(3) Uani 1 1 d . . .
H4 H -0.2727 0.2062 0.0552 0.085 Uiso 1 1 calc R . .
C5 C -0.0968(7) 0.2542(5) 0.1339(6) 0.0502(17) Uani 1 1 d . . .
H5 H -0.0936 0.2965 0.1836 0.060 Uiso 1 1 calc R . .
C1A C 0.1171(6) 0.2744(5) 0.1679(4) 0.0435(15) Uani 1 1 d . . .
H12A H 0.1274 0.3100 0.2264 0.052 Uiso 1 1 calc R . .
H11A H 0.1512 0.3248 0.1343 0.052 Uiso 1 1 calc R . .
C4' C 0.1821(5) 0.1977(5) 0.1826(4) 0.0356(13) Uani 1 1 d . . .
C5' C 0.2669(7) 0.1862(6) 0.2541(5) 0.0539(19) Uani 1 1 d . . .
H5' H 0.2952 0.2232 0.3122 0.065 Uiso 1 1 calc R . .
C2A C 0.3922(9) 0.0627(8) 0.2752(6) 0.071(2) Uani 1 1 d . . .
H21A H 0.3586 0.0164 0.3118 0.085 Uiso 1 1 calc R . .
H22A H 0.4602 0.1157 0.3164 0.085 Uiso 1 1 calc R . .
C3A C 0.4347(8) 0.0044(7) 0.2170(6) 0.067(2) Uani 1 1 d . . .
C4A C 0.3998(9) -0.1004(9) 0.2058(9) 0.087(4) Uani 1 1 d . . .
H4A H 0.3530 -0.1360 0.2375 0.104 Uiso 1 1 calc R . .
C5A C 0.4348(10) -0.1521(7) 0.1473(9) 0.085(3) Uani 1 1 d . . .
H5A H 0.4054 -0.2234 0.1330 0.102 Uiso 1 1 calc R . .
C6A C 0.5122(11) -0.0982(9) 0.1111(8) 0.092(4) Uani 1 1 d . . .
H6A H 0.5378 -0.1322 0.0715 0.110 Uiso 1 1 calc R . .
C7A C 0.5519(10) 0.0006(9) 0.1303(11) 0.104(4) Uani 1 1 d . . .
H7A H 0.6119 0.0352 0.1089 0.125 Uiso 1 1 calc R . .
C8A C 0.5125(10) 0.0539(9) 0.1777(9) 0.091(4) Uani 1 1 d . . .
H8A H 0.5375 0.1254 0.1847 0.109 Uiso 1 1 calc R . .
C1B C -0.0373(7) 0.1169(6) -0.1296(5) 0.0510(18) Uani 1 1 d . . .
O1B O -0.0947(6) 0.1209(5) -0.1995(3) 0.0753(19) Uani 1 1 d . . .
C2B C 0.1608(6) 0.0760(5) -0.0627(5) 0.0458(17) Uani 1 1 d . . .
O2B O 0.2242(6) 0.0549(5) -0.0929(4) 0.0685(17) Uani 1 1 d . . .
B1C B 0.2427(5) 0.3057(4) 0.7008(4) 0.0246(12) Uani 1 1 d . . .
C11C C 0.3630(4) 0.2951(4) 0.6871(3) 0.0227(10) Uani 1 1 d . . .
C12C C 0.3617(5) 0.2299(4) 0.6174(4) 0.0258(11) Uani 1 1 d . . .
H12C H 0.2897 0.1829 0.5821 0.031 Uiso 1 1 calc R . .
C13C C 0.4616(5) 0.2315(4) 0.5981(4) 0.0301(12) Uani 1 1 d . . .
C14C C 0.5697(5) 0.2970(5) 0.6481(4) 0.0316(12) Uani 1 1 d . . .
H14C H 0.6387 0.2970 0.6355 0.038 Uiso 1 1 calc R . .
C15C C 0.5722(5) 0.3628(4) 0.7180(4) 0.0318(12) Uani 1 1 d . . .
C16C C 0.4721(5) 0.3619(4) 0.7356(4) 0.0282(11) Uani 1 1 d . . .
H16C H 0.4772 0.4090 0.7829 0.034 Uiso 1 1 calc R . .
C17C C 0.4561(6) 0.1588(6) 0.5237(5) 0.0468(18) Uani 1 1 d . . .
C18C C 0.6861(6) 0.4319(6) 0.7771(5) 0.0505(18) Uani 1 1 d . . .
F1C F 0.3517(3) 0.1344(4) 0.4576(3) 0.0556(12) Uani 1 1 d . . .
F2C F 0.4703(4) 0.0718(4) 0.5499(4) 0.0734(15) Uani 1 1 d . . .
F3C F 0.5369(4) 0.1930(5) 0.4867(3) 0.0762(17) Uani 1 1 d . . .
F4C F 0.7744(4) 0.4341(5) 0.7500(4) 0.101(2) Uani 1 1 d . . .
F5C F 0.7131(5) 0.4135(5) 0.8600(3) 0.092(2) Uani 1 1 d . . .
F6C F 0.6831(5) 0.5272(4) 0.7843(4) 0.0858(18) Uani 1 1 d . . .
C21C C 0.2558(5) 0.3340(4) 0.8058(4) 0.0244(11) Uani 1 1 d . . .
C22C C 0.3433(5) 0.3205(4) 0.8788(4) 0.0263(11) Uani 1 1 d . . .
H22C H 0.4006 0.2928 0.8688 0.032 Uiso 1 1 calc R . .
C23C C 0.3500(5) 0.3463(4) 0.9669(4) 0.0313(12) Uani 1 1 d . A .
C24C C 0.2657(5) 0.3832(5) 0.9828(4) 0.0314(12) Uani 1 1 d . . .
H24C H 0.2697 0.4013 1.0421 0.038 Uiso 1 1 calc R . .
C25C C 0.1755(6) 0.3937(5) 0.9118(4) 0.0370(14) Uani 1 1 d . B .
C26C C 0.1718(5) 0.3709(5) 0.8252(4) 0.0305(12) Uani 1 1 d . . .
H26C H 0.1097 0.3807 0.7773 0.037 Uiso 1 1 calc R . .
C27C C 0.4465(5) 0.3326(4) 1.0427(4) 0.0441(15) Uani 1 1 d DU . .
C28C C 0.0809(6) 0.4309(5) 0.9268(4) 0.0572(19) Uani 1 1 d DU . .
F7C F 0.5396(8) 0.3251(11) 1.0240(9) 0.072(4) Uani 0.55 1 d PDU A 1
F8C F 0.4161(12) 0.2541(9) 1.0817(10) 0.103(6) Uani 0.55 1 d PDU A 1
F9C F 0.4909(10) 0.4096(7) 1.1086(7) 0.072(3) Uani 0.55 1 d PDU A 1
F7' F 0.4396(16) 0.2362(6) 1.0419(11) 0.079(5) Uani 0.45 1 d PDU A 2
F8' F 0.4380(17) 0.3577(16) 1.1202(7) 0.103(5) Uani 0.45 1 d PDU A 2
F9' F 0.5502(9) 0.3767(13) 1.0391(13) 0.092(6) Uani 0.45 1 d PDU A 2
F10C F 0.0871(15) 0.4447(12) 1.0106(5) 0.067(4) Uani 0.55 1 d PDU B 1
F11C F 0.0539(12) 0.5046(10) 0.8847(10) 0.087(4) Uani 0.55 1 d PDU B 1
F12C F -0.0217(7) 0.3571(7) 0.8912(9) 0.075(3) Uani 0.55 1 d PDU B 1
F10' F 0.068(2) 0.4109(13) 1.0036(8) 0.062(5) Uani 0.45 1 d PDU B 2
F11' F 0.1189(12) 0.5316(6) 0.9377(11) 0.092(5) Uani 0.45 1 d PDU B 2
F12' F -0.0224(11) 0.4046(16) 0.8652(10) 0.120(7) Uani 0.45 1 d PDU B 2
C31C C 0.1325(5) 0.2045(4) 0.6642(3) 0.0245(11) Uani 1 1 d . . .
C32C C 0.1429(5) 0.1081(4) 0.6757(4) 0.0278(11) Uani 1 1 d . . .
H32C H 0.2187 0.1003 0.7017 0.033 Uiso 1 1 calc R . .
C33C C 0.0467(5) 0.0229(4) 0.6507(4) 0.0303(12) Uani 1 1 d . C .
C34C C -0.0662(5) 0.0311(5) 0.6127(4) 0.0338(13) Uani 1 1 d . . .
H34C H -0.1324 -0.0268 0.5948 0.041 Uiso 1 1 calc R . .
C35C C -0.0786(5) 0.1259(5) 0.6021(4) 0.0340(13) Uani 1 1 d . . .
C36C C 0.0173(5) 0.2105(4) 0.6265(4) 0.0274(11) Uani 1 1 d . . .
H36C H 0.0052 0.2746 0.6176 0.033 Uiso 1 1 calc R . .
C37C C 0.0594(5) -0.0797(5) 0.6654(4) 0.0450(15) Uani 1 1 d DU . .
C38C C -0.2000(6) 0.1366(6) 0.5640(5) 0.0470(17) Uani 1 1 d . . .
F13C F 0.1670(7) -0.0780(12) 0.7140(8) 0.060(3) Uani 0.55 1 d PDU C 1
F14C F 0.0352(13) -0.1376(9) 0.5897(6) 0.075(4) Uani 0.55 1 d PDU C 1
F15C F -0.0066(11) -0.1304(10) 0.7081(9) 0.071(3) Uani 0.55 1 d PDU C 1
F13' F 0.1632(9) -0.0884(16) 0.6734(14) 0.090(6) Uani 0.45 1 d PDU C 2
F14' F -0.0202(15) -0.1516(11) 0.6046(11) 0.109(7) Uani 0.45 1 d PDU C 2
F15' F 0.0426(18) -0.0990(13) 0.7412(8) 0.088(5) Uani 0.45 1 d PDU C 2
F16C F -0.2539(4) 0.0904(6) 0.4806(3) 0.0871(19) Uani 1 1 d . . .
F17C F -0.2691(3) 0.0938(4) 0.6084(3) 0.0578(11) Uani 1 1 d . . .
F18C F -0.2018(4) 0.2318(4) 0.5638(5) 0.086(2) Uani 1 1 d . . .
C41C C 0.2179(5) 0.3992(4) 0.6446(4) 0.0250(11) Uani 1 1 d . . .
C42C C 0.1634(5) 0.3847(4) 0.5533(4) 0.0288(12) Uani 1 1 d . . .
H42C H 0.1329 0.3180 0.5224 0.035 Uiso 1 1 calc R . .
C43C C 0.1516(6) 0.4642(5) 0.5052(4) 0.0347(13) Uani 1 1 d . . .
C44C C 0.1966(6) 0.5633(5) 0.5463(4) 0.0389(14) Uani 1 1 d . . .
H44C H 0.1894 0.6179 0.5133 0.047 Uiso 1 1 calc R . .
C45C C 0.2526(6) 0.5791(5) 0.6378(4) 0.0381(14) Uani 1 1 d . . .
C46C C 0.2634(5) 0.4996(4) 0.6855(4) 0.0300(12) Uani 1 1 d . . .
H46C H 0.3031 0.5135 0.7481 0.036 Uiso 1 1 calc R . .
C47C C 0.0921(7) 0.4419(6) 0.4059(5) 0.0491(17) Uani 1 1 d . . .
C48C C 0.3066(7) 0.6845(5) 0.6873(5) 0.0492(17) Uani 1 1 d . . .
F19C F -0.0080(5) 0.3659(4) 0.3811(3) 0.0745(15) Uani 1 1 d . . .
F20C F 0.1557(6) 0.4108(6) 0.3646(3) 0.096(2) Uani 1 1 d . . .
F21C F 0.0629(6) 0.5185(4) 0.3689(3) 0.0809(17) Uani 1 1 d . . .
F22C F 0.2772(7) 0.7533(3) 0.6397(4) 0.099(2) Uani 1 1 d . . .
F23C F 0.4244(5) 0.7103(4) 0.7150(5) 0.0856(17) Uani 1 1 d . . .
F24C F 0.2843(6) 0.6948(3) 0.7613(4) 0.0772(16) Uani 1 1 d . . .
Cl1D Cl 0.463(2) 0.3998(16) 0.4309(14) 0.044(5) Uiso 0.13 1 d P . .
Cl2D Cl 0.4969(18) 0.4300(15) 0.4377(12) 0.047(4) Uiso 0.13 1 d P . .
Cl3D Cl 0.4165(12) 0.4234(9) 0.4328(9) 0.033(3) Uiso 0.13 1 d P . .
Cl4D Cl 0.4473(16) 0.4202(13) 0.4095(12) 0.037(4) Uiso 0.13 1 d P . .
C1D C 0.543(2) 0.501(2) 0.4809(18) 0.040(6) Uiso 0.25 1 d P . .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
C2B Ir1 C1B 89.4(3) . .
C2B Ir1 N3' 92.9(3) . .
C1B Ir1 N3' 174.2(3) . .
C2B Ir1 N2 176.4(2) . .
C1B Ir1 N2 91.0(3) . .
N3' Ir1 N2 86.3(2) . .
C3 N2 N1 107.0(6) . .
C3 N2 Ir1 128.6(5) . .
N1 N2 Ir1 124.3(4) . .
C5 N1 N2 109.0(6) . .
C5 N1 C1A 128.8(6) . .
N2 N1 C1A 121.6(6) . .
N2' N3' C4' 109.7(5) . .
N2' N3' Ir1 124.9(4) . .
C4' N3' Ir1 125.4(4) . .
N3' N2' N1' 107.0(6) . .
N2' N1' C5' 110.2(6) . .
N2' N1' C2A 118.7(7) . .
C5' N1' C2A 131.0(7) . .
N2 C3 C4 109.5(8) . .
N2 C3 H3 125.3 . .
C4 C3 H3 125.3 . .
C3 C4 C5 107.5(7) . .
C3 C4 H4 126.2 . .
C5 C4 H4 126.2 . .
N1 C5 C4 107.0(7) . .
N1 C5 H5 126.5 . .
C4 C5 H5 126.5 . .
N1 C1A C4' 113.1(5) . .
N1 C1A H12A 109.0 . .
C4' C1A H12A 109.0 . .
N1 C1A H11A 109.0 . .
C4' C1A H11A 109.0 . .
H12A C1A H11A 107.8 . .
C5' C4' N3' 107.1(6) . .
C5' C4' C1A 131.5(6) . .
N3' C4' C1A 120.8(5) . .
C4' C5' N1' 105.9(6) . .
C4' C5' H5' 127.0 . .
N1' C5' H5' 127.0 . .
N1' C2A C3A 114.7(8) . .
N1' C2A H21A 108.6 . .
C3A C2A H21A 108.6 . .
N1' C2A H22A 108.6 . .
C3A C2A H22A 108.6 . .
H21A C2A H22A 107.6 . .
C8A C3A C4A 119.3(10) . .
C8A C3A C2A 120.6(9) . .
C4A C3A C2A 120.1(9) . .
C3A C4A C5A 118.7(9) . .
C3A C4A H4A 120.7 . .
C5A C4A H4A 120.7 . .
C6A C5A C4A 118.5(10) . .
C6A C5A H5A 120.8 . .
C4A C5A H5A 120.8 . .
C7A C6A C5A 120.6(11) . .
C7A C6A H6A 119.7 . .
C5A C6A H6A 119.7 . .
C6A C7A C8A 123.2(11) . .
C6A C7A H7A 118.4 . .
C8A C7A H7A 118.4 . .
C7A C8A C3A 119.0(11) . .
C7A C8A H8A 120.5 . .
C3A C8A H8A 120.5 . .
O1B C1B Ir1 177.6(7) . .
O2B C2B Ir1 177.5(7) . .
C31C B1C C11C 114.4(4) . .
C31C B1C C21C 104.8(4) . .
C11C B1C C21C 113.8(4) . .
C31C B1C C41C 111.4(4) . .
C11C B1C C41C 102.4(4) . .
C21C B1C C41C 110.3(4) . .
C12C C11C C16C 115.4(5) . .
C12C C11C B1C 122.2(5) . .
C16C C11C B1C 121.6(5) . .
C13C C12C C11C 122.1(5) . .
C13C C12C H12C 119.0 . .
C11C C12C H12C 119.0 . .
C12C C13C C14C 121.8(5) . .
C12C C13C C17C 120.1(5) . .
C14C C13C C17C 118.1(5) . .
C13C C14C C15C 116.7(5) . .
C13C C14C H14C 121.7 . .
C15C C14C H14C 121.7 . .
C16C C15C C14C 121.1(5) . .
C16C C15C C18C 119.2(5) . .
C14C C15C C18C 119.6(5) . .
C15C C16C C11C 122.9(5) . .
C15C C16C H16C 118.5 . .
C11C C16C H16C 118.5 . .
F3C C17C F2C 105.9(6) . .
F3C C17C F1C 106.7(6) . .
F2C C17C F1C 105.7(6) . .
F3C C17C C13C 113.5(6) . .
F2C C17C C13C 112.5(6) . .
F1C C17C C13C 112.1(5) . .
F4C C18C F5C 108.8(7) . .
F4C C18C F6C 105.1(7) . .
F5C C18C F6C 102.9(7) . .
F4C C18C C15C 114.5(6) . .
F5C C18C C15C 112.8(6) . .
F6C C18C C15C 111.8(6) . .
C22C C21C C26C 115.7(5) . .
C22C C21C B1C 125.0(5) . .
C26C C21C B1C 119.3(5) . .
C21C C22C C23C 122.3(5) . .
C21C C22C H22C 118.8 . .
C23C C22C H22C 118.8 . .
C24C C23C C22C 119.8(5) . .
C24C C23C C27C 119.8(5) . .
C22C C23C C27C 120.4(5) . .
C25C C24C C23C 119.1(6) . .
C25C C24C H24C 120.4 . .
C23C C24C H24C 120.4 . .
C24C C25C C26C 120.5(6) . .
C24C C25C C28C 120.4(5) . .
C26C C25C C28C 119.0(6) . .
C25C C26C C21C 122.4(5) . .
C25C C26C H26C 118.8 . .
C21C C26C H26C 118.8 . .
F9' C27C F8C 127.8(12) . .
F9' C27C F8' 111.8(11) . .
F8C C27C F8' 67.6(10) . .
F9' C27C F7' 105.6(11) . .
F8C C27C F7' 36.9(9) . .
F8' C27C F7' 103.1(10) . .
F9' C27C F7C 31.3(9) . .
F8C C27C F7C 105.8(10) . .
F8' C27C F7C 128.9(11) . .
F7' C27C F7C 75.9(10) . .
F9' C27C F9C 75.9(10) . .
F8C C27C F9C 103.9(9) . .
F8' C27C F9C 40.4(9) . .
F7' C27C F9C 132.0(10) . .
F7C C27C F9C 102.9(8) . .
F9' C27C C23C 113.1(9) . .
F8C C27C C23C 114.2(8) . .
F8' C27C C23C 112.6(9) . .
F7' C27C C23C 109.9(9) . .
F7C C27C C23C 115.5(8) . .
F9C C27C C23C 113.2(6) . .
F12' C28C F11C 65.9(10) . .
F12' C28C F10' 108.7(12) . .
F11C C28C F10' 125.7(13) . .
F12' C28C F10C 118.3(14) . .
F11C C28C F10C 111.5(10) . .
F10' C28C F10C 20.0(12) . .
F12' C28C F11' 106.6(10) . .
F11C C28C F11' 42.0(8) . .
F10' C28C F11' 103.5(10) . .
F10C C28C F11' 83.7(10) . .
F12' C28C F12C 34.7(9) . .
F11C C28C F12C 100.1(8) . .
F10' C28C F12C 84.5(12) . .
F10C C28C F12C 101.4(9) . .
F11' C28C F12C 138.2(9) . .
F12' C28C C25C 118.8(9) . .
F11C C28C C25C 117.9(7) . .
F10' C28C C25C 111.3(11) . .
F10C C28C C25C 115.1(10) . .
F11' C28C C25C 106.7(8) . .
F12C C28C C25C 108.3(7) . .
C32C C31C C36C 115.6(5) . .
C32C C31C B1C 123.1(5) . .
C36C C31C B1C 121.0(5) . .
C33C C32C C31C 122.6(5) . .
C33C C32C H32C 118.7 . .
C31C C32C H32C 118.7 . .
C32C C33C C34C 120.5(5) . .
C32C C33C C37C 121.8(5) . .
C34C C33C C37C 117.7(5) . .
C35C C34C C33C 117.9(5) . .
C35C C34C H34C 121.1 . .
C33C C34C H34C 121.1 . .
C34C C35C C36C 121.5(5) . .
C34C C35C C38C 118.6(6) . .
C36C C35C C38C 119.9(6) . .
C35C C36C C31C 121.9(5) . .
C35C C36C H36C 119.0 . .
C31C C36C H36C 119.0 . .
F13' C37C F14' 109.2(11) . .
F13' C37C F15' 106.1(11) . .
F14' C37C F15' 105.5(10) . .
F13' C37C F15C 122.7(14) . .
F14' C37C F15C 75.5(10) . .
F15' C37C F15C 30.6(8) . .
F13' C37C F14C 79.6(11) . .
F14' C37C F14C 34.6(9) . .
F15' C37C F14C 132.6(10) . .
F15C C37C F14C 106.5(8) . .
F13' C37C F13C 28.1(10) . .
F14' C37C F13C 128.4(12) . .
F15' C37C F13C 80.4(12) . .
F15C C37C F13C 103.9(9) . .
F14C C37C F13C 105.4(9) . .
F13' C37C C33C 114.4(11) . .
F14' C37C C33C 113.3(10) . .
F15' C37C C33C 107.8(9) . .
F15C C37C C33C 114.8(8) . .
F14C C37C C33C 112.2(8) . .
F13C C37C C33C 113.1(8) . .
F18C C38C F17C 106.8(7) . .
F18C C38C F16C 107.4(6) . .
F17C C38C F16C 104.7(6) . .
F18C C38C C35C 113.3(6) . .
F17C C38C C35C 112.2(5) . .
F16C C38C C35C 111.9(7) . .
C42C C41C C46C 115.8(5) . .
C42C C41C B1C 122.3(5) . .
C46C C41C B1C 121.4(5) . .
C41C C42C C43C 122.3(5) . .
C41C C42C H42C 118.9 . .
C43C C42C H42C 118.9 . .
C42C C43C C44C 121.4(6) . .
C42C C43C C47C 118.9(6) . .
C44C C43C C47C 119.7(6) . .
C45C C44C C43C 117.0(5) . .
C45C C44C H44C 121.5 . .
C43C C44C H44C 121.5 . .
C46C C45C C44C 121.4(6) . .
C46C C45C C48C 118.2(6) . .
C44C C45C C48C 120.3(6) . .
C45C C46C C41C 122.1(5) . .
C45C C46C H46C 119.0 . .
C41C C46C H46C 119.0 . .
F21C C47C F20C 107.9(7) . .
F21C C47C F19C 105.3(6) . .
F20C C47C F19C 103.4(7) . .
F21C C47C C43C 114.1(6) . .
F20C C47C C43C 112.5(6) . .
F19C C47C C43C 113.0(6) . .
F22C C48C F24C 108.8(7) . .
F22C C48C F23C 105.8(7) . .
F24C C48C F23C 103.2(7) . .
F22C C48C C45C 113.7(6) . .
F24C C48C C45C 112.9(6) . .
F23C C48C C45C 111.8(6) . .
Cl3D Cl1D C1D 82(2) . .
Cl3D Cl1D C1D 47.5(17) . 2_666
C1D Cl1D C1D 45.0(17) . 2_666
Cl4D Cl2D Cl3D 38.9(19) . .
Cl4D Cl2D C1D 125(4) . .
Cl3D Cl2D C1D 102(2) . .
Cl4D Cl2D C1D 93(3) . 2_666
Cl3D Cl2D C1D 57.3(14) . 2_666
C1D Cl2D C1D 49(2) . 2_666
Cl4D Cl3D Cl1D 40(2) . .
Cl4D Cl3D Cl2D 39(2) . .
Cl1D Cl3D Cl2D 30.0(18) . .
Cl4D Cl3D C1D 125(3) . 2_666
Cl1D Cl3D C1D 112(2) . 2_666
Cl2D Cl3D C1D 91.0(17) . 2_666
Cl4D Cl3D C1D 72(2) . .
Cl1D Cl3D C1D 70(2) . .
Cl2D Cl3D C1D 41.6(15) . .
C1D Cl3D C1D 52.4(18) 2_666 .
Cl2D Cl4D Cl3D 102(3) . .
Cl2D Cl4D C1D 36(2) . .
Cl3D Cl4D C1D 85(2) . .
Cl2D Cl4D C1D 69(2) . 2_666
Cl3D Cl4D C1D 40(2) . 2_666
C1D Cl4D C1D 44.6(17) . 2_666
Cl2D C1D C1D 96(3) . 2_666
Cl2D C1D Cl1D 11.0(13) . .
C1D C1D Cl1D 85(2) 2_666 .
Cl2D C1D Cl4D 19.6(13) . .
C1D C1D Cl4D 85(2) 2_666 .
Cl1D C1D Cl4D 18.3(9) . .
Cl2D C1D Cl3D 156(3) . 2_666
C1D C1D Cl3D 65(2) 2_666 2_666
Cl1D C1D Cl3D 146(2) . 2_666
Cl4D C1D Cl3D 150(2) . 2_666
Cl2D C1D Cl3D 36.5(14) . .
C1D C1D Cl3D 62(2) 2_666 .
Cl1D C1D Cl3D 27.8(9) . .
Cl4D C1D Cl3D 22.9(7) . .
Cl3D C1D Cl3D 127.6(18) 2_666 .
Cl2D C1D Cl2D 131(2) . 2_666
C1D C1D Cl2D 35.8(17) 2_666 2_666
Cl1D C1D Cl2D 120.5(19) . 2_666
Cl4D C1D Cl2D 119.3(18) . 2_666
Cl3D C1D Cl2D 31.7(10) 2_666 2_666
Cl3D C1D Cl2D 96.9(16) . 2_666
Cl2D C1D Cl1D 146(2) . 2_666
C1D C1D Cl1D 50.2(19) 2_666 2_666
Cl1D C1D Cl1D 135.0(17) . 2_666
Cl4D C1D Cl1D 132.2(19) . 2_666
Cl3D C1D Cl1D 20.9(9) 2_666 2_666
Cl3D C1D Cl1D 110.6(16) . 2_666
Cl2D C1D Cl1D 14.5(7) 2_666 2_666
Cl2D C1D Cl4D 143(2) . 2_666
C1D C1D Cl4D 50.3(19) 2_666 2_666
Cl1D C1D Cl4D 132.0(19) . 2_666
Cl4D C1D Cl4D 135.4(17) . 2_666
Cl3D C1D Cl4D 15.1(7) 2_666 2_666
Cl3D C1D Cl4D 112.5(16) . 2_666
Cl2D C1D Cl4D 18.3(7) 2_666 2_666
Cl1D C1D Cl4D 14.1(7) 2_666 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C2B 1.843(7) .
Ir1 C1B 1.860(8) .
Ir1 N3' 2.052(5) .
Ir1 N2 2.086(6) .
N2 C3 1.328(10) .
N2 N1 1.363(7) .
N1 C5 1.331(9) .
N1 C1A 1.448(9) .
N3' N2' 1.311(8) .
N3' C4' 1.363(8) .
N2' N1' 1.325(9) .
N1' C5' 1.361(10) .
N1' C2A 1.474(11) .
C3 C4 1.337(14) .
C3 H3 0.9500 .
C4 C5 1.372(13) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C1A C4' 1.487(10) .
C1A H12A 0.9900 .
C1A H11A 0.9900 .
C4' C5' 1.345(10) .
C5' H5' 0.9500 .
C2A C3A 1.506(13) .
C2A H21A 0.9900 .
C2A H22A 0.9900 .
C3A C8A 1.375(14) .
C3A C4A 1.390(15) .
C4A C5A 1.392(16) .
C4A H4A 0.9500 .
C5A C6A 1.360(16) .
C5A H5A 0.9500 .
C6A C7A 1.317(16) .
C6A H6A 0.9500 .
C7A C8A 1.318(16) .
C7A H7A 0.9500 .
C8A H8A 0.9500 .
C1B O1B 1.135(10) .
C2B O2B 1.141(9) .
B1C C31C 1.624(8) .
B1C C11C 1.637(8) .
B1C C21C 1.648(8) .
B1C C41C 1.651(8) .
C11C C12C 1.393(7) .
C11C C16C 1.395(8) .
C12C C13C 1.379(8) .
C12C H12C 0.9500 .
C13C C14C 1.385(8) .
C13C C17C 1.495(8) .
C14C C15C 1.395(8) .
C14C H14C 0.9500 .
C15C C16C 1.369(8) .
C15C C18C 1.489(9) .
C16C H16C 0.9500 .
C17C F3C 1.325(8) .
C17C F2C 1.333(10) .
C17C F1C 1.347(8) .
C18C F4C 1.305(9) .
C18C F5C 1.313(10) .
C18C F6C 1.333(10) .
C21C C22C 1.388(8) .
C21C C26C 1.395(8) .
C22C C23C 1.404(8) .
C22C H22C 0.9500 .
C23C C24C 1.375(9) .
C23C C27C 1.481(9) .
C24C C25C 1.372(9) .
C24C H24C 0.9500 .
C25C C26C 1.387(8) .
C25C C28C 1.492(9) .
C26C H26C 0.9500 .
C27C F9' 1.308(8) .
C27C F8C 1.310(7) .
C27C F8' 1.313(7) .
C27C F7' 1.317(7) .
C27C F7C 1.323(7) .
C27C F9C 1.332(7) .
C28C F12' 1.306(8) .
C28C F11C 1.308(7) .
C28C F10' 1.314(8) .
C28C F10C 1.315(7) .
C28C F11' 1.337(8) .
C28C F12C 1.354(7) .
C31C C32C 1.392(8) .
C31C C36C 1.411(8) .
C32C C33C 1.389(8) .
C32C H32C 0.9500 .
C33C C34C 1.395(9) .
C33C C37C 1.494(9) .
C34C C35C 1.375(9) .
C34C H34C 0.9500 .
C35C C36C 1.382(8) .
C35C C38C 1.505(9) .
C36C H36C 0.9500 .
C37C F13' 1.308(8) .
C37C F14' 1.312(7) .
C37C F15' 1.318(8) .
C37C F15C 1.319(7) .
C37C F14C 1.323(7) .
C37C F13C 1.326(7) .
C38C F18C 1.327(9) .
C38C F17C 1.329(8) .
C38C F16C 1.331(9) .
C41C C42C 1.381(8) .
C41C C46C 1.402(8) .
C42C C43C 1.385(8) .
C42C H42C 0.9500 .
C43C C44C 1.386(9) .
C43C C47C 1.502(9) .
C44C C45C 1.385(9) .
C44C H44C 0.9500 .
C45C C46C 1.379(9) .
C45C C48C 1.505(9) .
C46C H46C 0.9500 .
C47C F21C 1.317(8) .
C47C F20C 1.320(9) .
C47C F19C 1.345(10) .
C48C F22C 1.304(8) .
C48C F24C 1.306(9) .
C48C F23C 1.346(10) .
Cl1D Cl3D 0.75(2) .
Cl1D C1D 1.51(3) .
Cl1D C1D 1.96(3) 2_666
Cl2D Cl4D 0.62(2) .
Cl2D Cl3D 0.97(2) .
Cl2D C1D 1.08(3) .
Cl2D C1D 1.84(3) 2_666
Cl3D Cl4D 0.623(17) .
Cl3D C1D 1.55(3) 2_666
Cl3D C1D 1.59(3) .
Cl4D C1D 1.52(3) .
Cl4D C1D 1.97(3) 2_666
C1D C1D 1.39(5) 2_666
C1D Cl3D 1.55(3) 2_666
C1D Cl2D 1.84(3) 2_666
C1D Cl1D 1.96(3) 2_666
C1D Cl4D 1.97(3) 2_666
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
C2B Ir1 N2 C3 130(4) . .
C1B Ir1 N2 C3 32.1(6) . .
N3' Ir1 N2 C3 -153.1(6) . .
C2B Ir1 N2 N1 -50(4) . .
C1B Ir1 N2 N1 -147.7(5) . .
N3' Ir1 N2 N1 27.0(5) . .
C3 N2 N1 C5 -1.4(7) . .
Ir1 N2 N1 C5 178.4(4) . .
C3 N2 N1 C1A -172.6(6) . .
Ir1 N2 N1 C1A 7.3(8) . .
C2B Ir1 N3' N2' -30.7(5) . .
C1B Ir1 N3' N2' -144(3) . .
N2 Ir1 N3' N2' 152.8(5) . .
C2B Ir1 N3' C4' 148.7(5) . .
C1B Ir1 N3' C4' 36(3) . .
N2 Ir1 N3' C4' -27.9(5) . .
C4' N3' N2' N1' -2.0(7) . .
Ir1 N3' N2' N1' 177.4(4) . .
N3' N2' N1' C5' 1.3(8) . .
N3' N2' N1' C2A 179.6(7) . .
N1 N2 C3 C4 1.3(8) . .
Ir1 N2 C3 C4 -178.5(5) . .
N2 C3 C4 C5 -0.7(10) . .
N2 N1 C5 C4 1.0(8) . .
C1A N1 C5 C4 171.3(7) . .
C3 C4 C5 N1 -0.2(9) . .
C5 N1 C1A C4' 138.5(7) . .
N2 N1 C1A C4' -52.2(8) . .
N2' N3' C4' C5' 2.0(8) . .
Ir1 N3' C4' C5' -177.5(5) . .
N2' N3' C4' C1A 174.6(6) . .
Ir1 N3' C4' C1A -4.8(8) . .
N1 C1A C4' C5' -138.3(8) . .
N1 C1A C4' N3' 51.2(8) . .
N3' C4' C5' N1' -1.1(8) . .
C1A C4' C5' N1' -172.6(7) . .
N2' N1' C5' C4' -0.1(9) . .
C2A N1' C5' C4' -178.2(8) . .
N2' N1' C2A C3A 20.0(12) . .
C5' N1' C2A C3A -162.1(9) . .
N1' C2A C3A C8A 76.1(12) . .
N1' C2A C3A C4A -107.0(11) . .
C8A C3A C4A C5A -6.9(17) . .
C2A C3A C4A C5A 176.1(10) . .
C3A C4A C5A C6A 7.1(17) . .
C4A C5A C6A C7A -1(2) . .
C5A C6A C7A C8A -7(2) . .
C6A C7A C8A C3A 7(2) . .
C4A C3A C8A C7A 0.1(19) . .
C2A C3A C8A C7A 177.1(12) . .
C2B Ir1 C1B O1B -87(19) . .
N3' Ir1 C1B O1B 26(21) . .
N2 Ir1 C1B O1B 90(19) . .
C1B Ir1 C2B O2B 75(16) . .
N3' Ir1 C2B O2B -100(16) . .
N2 Ir1 C2B O2B -23(19) . .
C31C B1C C11C C12C 28.9(7) . .
C21C B1C C11C C12C 149.2(5) . .
C41C B1C C11C C12C -91.8(6) . .
C31C B1C C11C C16C -161.5(5) . .
C21C B1C C11C C16C -41.2(7) . .
C41C B1C C11C C16C 77.8(6) . .
C16C C11C C12C C13C 0.2(8) . .
B1C C11C C12C C13C 170.4(5) . .
C11C C12C C13C C14C 1.2(9) . .
C11C C12C C13C C17C 178.9(6) . .
C12C C13C C14C C15C -1.3(9) . .
C17C C13C C14C C15C -179.0(6) . .
C13C C14C C15C C16C 0.0(9) . .
C13C C14C C15C C18C 177.2(6) . .
C14C C15C C16C C11C 1.4(9) . .
C18C C15C C16C C11C -175.8(6) . .
C12C C11C C16C C15C -1.4(8) . .
B1C C11C C16C C15C -171.7(5) . .
C12C C13C C17C F3C 151.9(6) . .
C14C C13C C17C F3C -30.3(9) . .
C12C C13C C17C F2C -87.9(7) . .
C14C C13C C17C F2C 89.9(7) . .
C12C C13C C17C F1C 31.0(9) . .
C14C C13C C17C F1C -151.2(6) . .
C16C C15C C18C F4C -173.8(7) . .
C14C C15C C18C F4C 9.0(11) . .
C16C C15C C18C F5C 61.0(9) . .
C14C C15C C18C F5C -116.2(8) . .
C16C C15C C18C F6C -54.4(9) . .
C14C C15C C18C F6C 128.4(7) . .
C31C B1C C21C C22C 106.3(6) . .
C11C B1C C21C C22C -19.4(7) . .
C41C B1C C21C C22C -133.7(5) . .
C31C B1C C21C C26C -71.1(6) . .
C11C B1C C21C C26C 163.2(5) . .
C41C B1C C21C C26C 48.9(6) . .
C26C C21C C22C C23C -2.7(8) . .
B1C C21C C22C C23C 179.9(5) . .
C21C C22C C23C C24C 2.2(9) . .
C21C C22C C23C C27C -178.6(5) . .
C22C C23C C24C C25C 0.4(9) . .
C27C C23C C24C C25C -178.8(6) . .
C23C C24C C25C C26C -2.4(10) . .
C23C C24C C25C C28C 178.4(6) . .
C24C C25C C26C C21C 1.9(10) . .
C28C C25C C26C C21C -178.8(6) . .
C22C C21C C26C C25C 0.6(9) . .
B1C C21C C26C C25C 178.2(5) . .
C24C C23C C27C F9' -127.1(11) . .
C22C C23C C27C F9' 53.8(12) . .
C24C C23C C27C F8C 75.5(11) . .
C22C C23C C27C F8C -103.6(11) . .
C24C C23C C27C F8' 0.9(13) . .
C22C C23C C27C F8' -178.2(12) . .
C24C C23C C27C F7' 115.2(10) . .
C22C C23C C27C F7' -63.9(10) . .
C24C C23C C27C F7C -161.4(8) . .
C22C C23C C27C F7C 19.5(10) . .
C24C C23C C27C F9C -43.1(10) . .
C22C C23C C27C F9C 137.7(8) . .
C24C C25C C28C F12' -153.6(13) . .
C26C C25C C28C F12' 27.1(14) . .
C24C C25C C28C F11C 130.0(10) . .
C26C C25C C28C F11C -49.2(12) . .
C24C C25C C28C F10' -26.2(12) . .
C26C C25C C28C F10' 154.5(11) . .
C24C C25C C28C F10C -4.8(12) . .
C26C C25C C28C F10C 175.9(9) . .
C24C C25C C28C F11' 86.0(10) . .
C26C C25C C28C F11' -93.3(9) . .
C24C C25C C28C F12C -117.4(8) . .
C26C C25C C28C F12C 63.4(9) . .
C11C B1C C31C C32C 41.2(7) . .
C21C B1C C31C C32C -84.1(6) . .
C41C B1C C31C C32C 156.6(5) . .
C11C B1C C31C C36C -145.6(5) . .
C21C B1C C31C C36C 89.1(6) . .
C41C B1C C31C C36C -30.1(7) . .
C36C C31C C32C C33C 0.9(8) . .
B1C C31C C32C C33C 174.5(5) . .
C31C C32C C33C C34C -0.4(9) . .
C31C C32C C33C C37C -178.7(5) . .
C32C C33C C34C C35C -0.7(9) . .
C37C C33C C34C C35C 177.7(5) . .
C33C C34C C35C C36C 1.1(9) . .
C33C C34C C35C C38C -178.0(6) . .
C34C C35C C36C C31C -0.5(9) . .
C38C C35C C36C C31C 178.6(6) . .
C32C C31C C36C C35C -0.5(8) . .
B1C C31C C36C C35C -174.2(5) . .
C32C C33C C37C F13' -22.5(12) . .
C34C C33C C37C F13' 159.2(11) . .
C32C C33C C37C F14' -148.4(11) . .
C34C C33C C37C F14' 33.2(12) . .
C32C C33C C37C F15' 95.3(10) . .
C34C C33C C37C F15' -83.1(11) . .
C32C C33C C37C F15C 127.4(9) . .
C34C C33C C37C F15C -51.0(10) . .
C32C C33C C37C F14C -110.8(9) . .
C34C C33C C37C F14C 70.8(9) . .
C32C C33C C37C F13C 8.3(9) . .
C34C C33C C37C F13C -170.0(8) . .
C34C C35C C38C F18C 174.6(6) . .
C36C C35C C38C F18C -4.6(9) . .
C34C C35C C38C F17C 53.5(9) . .
C36C C35C C38C F17C -125.7(7) . .
C34C C35C C38C F16C -63.9(8) . .
C36C C35C C38C F16C 116.9(7) . .
C31C B1C C41C C42C -40.5(7) . .
C11C B1C C41C C42C 82.2(6) . .
C21C B1C C41C C42C -156.4(5) . .
C31C B1C C41C C46C 147.2(5) . .
C11C B1C C41C C46C -90.1(6) . .
C21C B1C C41C C46C 31.3(7) . .
C46C C41C C42C C43C -1.6(8) . .
B1C C41C C42C C43C -174.3(5) . .
C41C C42C C43C C44C 1.4(9) . .
C41C C42C C43C C47C 179.5(6) . .
C42C C43C C44C C45C -0.7(10) . .
C47C C43C C44C C45C -178.8(6) . .
C43C C44C C45C C46C 0.3(10) . .
C43C C44C C45C C48C 178.4(7) . .
C44C C45C C46C C41C -0.6(10) . .
C48C C45C C46C C41C -178.7(6) . .
C42C C41C C46C C45C 1.2(8) . .
B1C C41C C46C C45C 174.0(5) . .
C42C C43C C47C F21C 166.2(7) . .
C44C C43C C47C F21C -15.7(10) . .
C42C C43C C47C F20C -70.5(9) . .
C44C C43C C47C F20C 107.6(8) . .
C42C C43C C47C F19C 46.1(9) . .
C44C C43C C47C F19C -135.9(7) . .
C46C C45C C48C F22C -170.3(7) . .
C44C C45C C48C F22C 11.6(11) . .
C46C C45C C48C F24C -45.8(10) . .
C44C C45C C48C F24C 136.1(7) . .
C46C C45C C48C F23C 70.0(9) . .
C44C C45C C48C F23C -108.1(8) . .
C1D Cl1D Cl3D Cl4D 86(4) . .
C1D Cl1D Cl3D Cl4D 118(4) 2_666 .
C1D Cl1D Cl3D Cl2D 17(4) . .
C1D Cl1D Cl3D Cl2D 49(5) 2_666 .
C1D Cl1D Cl3D C1D -32(3) . 2_666
C1D Cl1D Cl3D C1D 32(3) 2_666 .
C1D Cl2D Cl3D Cl4D 132(5) . .
C1D Cl2D Cl3D Cl4D 152(4) 2_666 .
Cl4D Cl2D Cl3D Cl1D 73(4) . .
C1D Cl2D Cl3D Cl1D -155(5) . .
C1D Cl2D Cl3D Cl1D -135(5) 2_666 .
Cl4D Cl2D Cl3D C1D -152(4) . 2_666
C1D Cl2D Cl3D C1D -20(3) . 2_666
Cl4D Cl2D Cl3D C1D -132(5) . .
C1D Cl2D Cl3D C1D 20(3) 2_666 .
C1D Cl2D Cl4D Cl3D -63(5) . .
C1D Cl2D Cl4D Cl3D -23(3) 2_666 .
Cl3D Cl2D Cl4D C1D 63(5) . .
C1D Cl2D Cl4D C1D 39(3) 2_666 .
Cl3D Cl2D Cl4D C1D 23(3) . 2_666
C1D Cl2D Cl4D C1D -39(3) . 2_666
Cl1D Cl3D Cl4D Cl2D -48(3) . .
C1D Cl3D Cl4D Cl2D 35(5) 2_666 .
C1D Cl3D Cl4D Cl2D 31(3) . .
Cl1D Cl3D Cl4D C1D -80(4) . .
Cl2D Cl3D Cl4D C1D -31(3) . .
C1D Cl3D Cl4D C1D 3(3) 2_666 .
Cl1D Cl3D Cl4D C1D -83(5) . 2_666
Cl2D Cl3D Cl4D C1D -35(5) . 2_666
C1D Cl3D Cl4D C1D -3(3) . 2_666
Cl4D Cl2D C1D C1D 58(5) . 2_666
Cl3D Cl2D C1D C1D 23(3) . 2_666
Cl4D Cl2D C1D Cl1D 68(8) . .
Cl3D Cl2D C1D Cl1D 33(7) . .
C1D Cl2D C1D Cl1D 10(9) 2_666 .
Cl3D Cl2D C1D Cl4D -35(3) . .
C1D Cl2D C1D Cl4D -58(5) 2_666 .
Cl4D Cl2D C1D Cl3D 94(7) . 2_666
Cl3D Cl2D C1D Cl3D 59(7) . 2_666
C1D Cl2D C1D Cl3D 36(5) 2_666 2_666
Cl4D Cl2D C1D Cl3D 35(3) . .
C1D Cl2D C1D Cl3D -23(3) 2_666 .
Cl4D Cl2D C1D Cl2D 58(5) . 2_666
Cl3D Cl2D C1D Cl2D 23(3) . 2_666
C1D Cl2D C1D Cl2D -0.001(4) 2_666 2_666
Cl4D Cl2D C1D Cl1D 55(7) . 2_666
Cl3D Cl2D C1D Cl1D 20(5) . 2_666
C1D Cl2D C1D Cl1D -3(2) 2_666 2_666
Cl4D Cl2D C1D Cl4D 79(6) . 2_666
Cl3D Cl2D C1D Cl4D 44(4) . 2_666
C1D Cl2D C1D Cl4D 21.2(19) 2_666 2_666
Cl3D Cl1D C1D Cl2D -136(10) . .
C1D Cl1D C1D Cl2D -170(9) 2_666 .
Cl3D Cl1D C1D C1D 34(3) . 2_666
Cl3D Cl1D C1D Cl4D -56(3) . .
C1D Cl1D C1D Cl4D -90(4) 2_666 .
Cl3D Cl1D C1D Cl3D 62(4) . 2_666
C1D Cl1D C1D Cl3D 28(2) 2_666 2_666
C1D Cl1D C1D Cl3D -34(3) 2_666 .
Cl3D Cl1D C1D Cl2D 35(3) . 2_666
C1D Cl1D C1D Cl2D 1.3(12) 2_666 2_666
Cl3D Cl1D C1D Cl1D 34(3) . 2_666
C1D Cl1D C1D Cl1D 0.000(4) 2_666 2_666
Cl3D Cl1D C1D Cl4D 53(3) . 2_666
C1D Cl1D C1D Cl4D 19.1(12) 2_666 2_666
Cl3D Cl4D C1D Cl2D 119(5) . .
C1D Cl4D C1D Cl2D 122(5) 2_666 .
Cl2D Cl4D C1D C1D -122(5) . 2_666
Cl3D Cl4D C1D C1D -3(3) . 2_666
Cl2D Cl4D C1D Cl1D -34(4) . .
Cl3D Cl4D C1D Cl1D 85(4) . .
C1D Cl4D C1D Cl1D 88(4) 2_666 .
Cl2D Cl4D C1D Cl3D -125(6) . 2_666
Cl3D Cl4D C1D Cl3D -5(5) . 2_666
C1D Cl4D C1D Cl3D -2(2) 2_666 2_666
Cl2D Cl4D C1D Cl3D -119(5) . .
C1D Cl4D C1D Cl3D 3(3) 2_666 .
Cl2D Cl4D C1D Cl2D -133(4) . 2_666
Cl3D Cl4D C1D Cl2D -14(3) . 2_666
C1D Cl4D C1D Cl2D -11.0(11) 2_666 2_666
Cl2D Cl4D C1D Cl1D -141(5) . 2_666
Cl3D Cl4D C1D Cl1D -22(3) . 2_666
C1D Cl4D C1D Cl1D -19.1(11) 2_666 2_666
Cl2D Cl4D C1D Cl4D -122(5) . 2_666
Cl3D Cl4D C1D Cl4D -3(3) . 2_666
C1D Cl4D C1D Cl4D -0.002(3) 2_666 2_666
Cl4D Cl3D C1D Cl2D -29(3) . .
Cl1D Cl3D C1D Cl2D 13(3) . .
C1D Cl3D C1D Cl2D 154(4) 2_666 .
Cl4D Cl3D C1D C1D 177(3) . 2_666
Cl1D Cl3D C1D C1D -141(3) . 2_666
Cl2D Cl3D C1D C1D -154(4) . 2_666
Cl4D Cl3D C1D Cl1D -42(2) . .
Cl2D Cl3D C1D Cl1D -13(3) . .
C1D Cl3D C1D Cl1D 141(3) 2_666 .
Cl1D Cl3D C1D Cl4D 42(2) . .
Cl2D Cl3D C1D Cl4D 29(3) . .
C1D Cl3D C1D Cl4D -177(3) 2_666 .
Cl4D Cl3D C1D Cl3D 177(3) . 2_666
Cl1D Cl3D C1D Cl3D -141(3) . 2_666
Cl2D Cl3D C1D Cl3D -154(4) . 2_666
C1D Cl3D C1D Cl3D -0.002(3) 2_666 2_666
Cl4D Cl3D C1D Cl2D 168(3) . 2_666
Cl1D Cl3D C1D Cl2D -150(3) . 2_666
Cl2D Cl3D C1D Cl2D -163(2) . 2_666
C1D Cl3D C1D Cl2D -8.9(13) 2_666 2_666
Cl4D Cl3D C1D Cl1D 163(3) . 2_666
Cl1D Cl3D C1D Cl1D -155(2) . 2_666
Cl2D Cl3D C1D Cl1D -168(3) . 2_666
C1D Cl3D C1D Cl1D -13.9(12) 2_666 2_666
Cl4D Cl3D C1D Cl4D 178(2) . 2_666
Cl1D Cl3D C1D Cl4D -140(2) . 2_666
Cl2D Cl3D C1D Cl4D -153(3) . 2_666
C1D Cl3D C1D Cl4D 1.1(11) 2_666 2_666
