#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/95/4079520.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_4079520
loop_
_publ_author_name
'Wong, Chin Min'
'Vuong, Khuong Q.'
'Gatus, Mark R. D.'
'Hua, Carol'
'Bhadbhade, Mohan'
'Messerle, Barbara A.'
_publ_section_title
;
 Catalyzed Tandem C--N/C--C Bond Formation for the Synthesis of Tricyclic
 Indoles using Ir(III) Pyrazolyl-1,2,3-Triazolyl Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7500
_journal_paper_doi               10.1021/om300792b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C48.75 H26 B Cl1.5 F24 N6 O4 Rh'
_chemical_formula_weight         1382.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 106.912(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.396(4)
_cell_length_b                   18.3734(16)
_cell_length_c                   16.4800(16)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      30.307
_cell_measurement_theta_min      2.494
_cell_volume                     11413.0(19)
_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      160(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            123073
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.9567
_exptl_absorpt_correction_T_min  0.9026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         10039
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.775
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0557
_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)+(0.1541P)²+117.6605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                8611
_reflns_number_total             10039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300792b_si_003.cif
_cod_data_source_block           chinmin6_p1bar
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C48.75 H26 B Cl1.50 F24 N6 O4 Rh'
_cod_database_code               4079520
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Rh1 Rh 0.169920(9) 0.110157(16) 0.61679(2) 0.02982(14) Uani 1 1 d . . .
N1 N 0.11965(10) 0.18268(19) 0.7001(2) 0.0334(8) Uani 1 1 d . . .
N2 N 0.12437(10) 0.1227(2) 0.6552(2) 0.0361(8) Uani 1 1 d . . .
C3 C 0.09301(14) 0.0882(3) 0.6327(3) 0.0492(12) Uani 1 1 d . . .
C4 C 0.06866(15) 0.1270(3) 0.6617(4) 0.0568(14) Uani 1 1 d . . .
H4A H 0.0451 0.1146 0.6541 0.068 Uiso 1 1 calc R . .
C5 C 0.08581(13) 0.1872(3) 0.7037(3) 0.0441(11) Uani 1 1 d . . .
C6 C 0.08742(19) 0.0200(4) 0.5810(5) 0.078(2) Uani 1 1 d . . .
H61 H 0.0982 0.0250 0.5361 0.117 Uiso 1 1 calc R . .
H62 H 0.0624 0.0114 0.5573 0.117 Uiso 1 1 calc R . .
H63 H 0.0980 -0.0203 0.6165 0.117 Uiso 1 1 calc R . .
C7 C 0.07331(16) 0.2491(3) 0.7460(4) 0.0594(14) Uani 1 1 d . . .
H72 H 0.0863 0.2498 0.8051 0.089 Uiso 1 1 calc R . .
H71 H 0.0485 0.2433 0.7399 0.089 Uiso 1 1 calc R . .
H73 H 0.0771 0.2940 0.7201 0.089 Uiso 1 1 calc R . .
C1A C 0.14853(11) 0.2349(2) 0.7285(2) 0.0322(9) Uani 1 1 d . . .
H2A H 0.1695 0.2108 0.7644 0.039 Uiso 1 1 calc R . .
H1A H 0.1418 0.2732 0.7611 0.039 Uiso 1 1 calc R . .
N1' N 0.16115(9) 0.32833(17) 0.5456(2) 0.0265(7) Uani 1 1 d . . .
N2' N 0.16850(9) 0.25901(17) 0.5308(2) 0.0285(7) Uani 1 1 d . . .
N3' N 0.16567(9) 0.22202(18) 0.5967(2) 0.0286(7) Uani 1 1 d . . .
C4' C 0.15641(10) 0.2664(2) 0.6528(2) 0.0276(8) Uani 1 1 d . . .
C5' C 0.15346(11) 0.3351(2) 0.6205(2) 0.0283(8) Uani 1 1 d . . .
H5' H 0.1475 0.3773 0.6444 0.034 Uiso 1 1 calc R . .
C6' C 0.15809(11) 0.3823(2) 0.4814(3) 0.0284(8) Uani 1 1 d . . .
C7' C 0.14275(12) 0.4484(2) 0.4894(3) 0.0361(9) Uani 1 1 d . . .
H7' H 0.1360 0.4588 0.5378 0.043 Uiso 1 1 calc R . .
C8' C 0.13746(12) 0.4992(2) 0.4246(3) 0.0372(10) Uani 1 1 d . . .
H8' H 0.1271 0.5441 0.4286 0.045 Uiso 1 1 calc R . .
C9' C 0.14788(11) 0.4815(2) 0.3544(3) 0.0332(9) Uani 1 1 d . . .
C10' C 0.16455(15) 0.4169(3) 0.3476(3) 0.0466(12) Uani 1 1 d . . .
H10' H 0.1720 0.4073 0.3001 0.056 Uiso 1 1 calc R . .
C11' C 0.17001(14) 0.3668(3) 0.4125(3) 0.0436(11) Uani 1 1 d . . .
H11' H 0.1816 0.3231 0.4098 0.052 Uiso 1 1 calc R . .
N4' N 0.13995(11) 0.5331(2) 0.2829(2) 0.0400(9) Uani 1 1 d . . .
O1' O 0.14400(11) 0.5123(2) 0.2159(2) 0.0527(9) Uani 1 1 d . . .
O2' O 0.12933(11) 0.59398(19) 0.2937(2) 0.0528(9) Uani 1 1 d . . .
C1B C 0.17452(14) 0.0112(3) 0.6445(3) 0.0424(11) Uani 1 1 d . . .
O1B O 0.17812(13) -0.04832(19) 0.6618(3) 0.0644(11) Uani 1 1 d . . .
C2B C 0.21041(14) 0.1008(2) 0.5817(3) 0.0366(10) Uani 1 1 d . . .
O2B O 0.23541(10) 0.0924(2) 0.5614(2) 0.0515(9) Uani 1 1 d . . .
B1C B 0.13934(11) 0.2683(2) 0.0701(3) 0.0255(9) Uani 1 1 d . . .
C11C C 0.12680(10) 0.2005(2) 0.0032(2) 0.0268(8) Uani 1 1 d . . .
C12C C 0.15139(10) 0.1583(2) -0.0222(2) 0.0277(8) Uani 1 1 d . . .
H12C H 0.1754 0.1686 0.0001 0.033 Uiso 1 1 calc R . .
C13C C 0.14104(11) 0.1012(2) -0.0801(3) 0.0299(9) Uani 1 1 d . . .
C14C C 0.10594(11) 0.0813(2) -0.1117(3) 0.0338(9) Uani 1 1 d . . .
H14C H 0.0991 0.0432 -0.1501 0.041 Uiso 1 1 calc R . .
C15C C 0.08104(11) 0.1200(2) -0.0845(3) 0.0355(9) Uani 1 1 d . . .
C16C C 0.09130(11) 0.1783(2) -0.0283(3) 0.0317(9) Uani 1 1 d . . .
H16C H 0.0740 0.2032 -0.0112 0.038 Uiso 1 1 calc R . .
C17C C 0.16925(12) 0.0623(2) -0.1078(3) 0.0340(9) Uani 1 1 d . . .
C18C C 0.04262(13) 0.1010(3) -0.1171(4) 0.0493(12) Uani 1 1 d . . .
F171 F 0.19171(8) 0.10878(14) -0.1283(2) 0.0472(7) Uani 1 1 d . . .
F172 F 0.18957(8) 0.01979(16) -0.04701(18) 0.0496(7) Uani 1 1 d . . .
F173 F 0.15620(8) 0.02030(18) -0.1760(2) 0.0580(8) Uani 1 1 d . . .
F181 F 0.03580(11) 0.0493(3) -0.1745(4) 0.140(3) Uani 1 1 d . . .
F182 F 0.02284(9) 0.1561(3) -0.1562(3) 0.0925(14) Uani 1 1 d . . .
F183 F 0.02851(9) 0.0832(3) -0.0569(3) 0.0854(13) Uani 1 1 d . . .
C21C C 0.10557(10) 0.3224(2) 0.0650(2) 0.0269(8) Uani 1 1 d . . .
C22C C 0.08493(11) 0.3476(2) -0.0143(3) 0.0331(9) Uani 1 1 d . . .
H22C H 0.0910 0.3338 -0.0625 0.040 Uiso 1 1 calc R . .
C23C C 0.05556(13) 0.3925(2) -0.0234(3) 0.0395(10) Uani 1 1 d . A .
C24C C 0.04617(12) 0.4149(3) 0.0473(3) 0.0409(10) Uani 1 1 d . . .
H24C H 0.0266 0.4449 0.0418 0.049 Uiso 1 1 calc R . .
C25C C 0.06653(12) 0.3918(2) 0.1260(3) 0.0367(10) Uani 1 1 d . . .
C26C C 0.09565(11) 0.3470(2) 0.1346(3) 0.0324(9) Uani 1 1 d . . .
H26C H 0.1090 0.3329 0.1887 0.039 Uiso 1 1 calc R . .
C27C C 0.03458(13) 0.4154(3) -0.1092(4) 0.0655(17) Uani 1 1 d DU . .
C28C C 0.05670(14) 0.4164(3) 0.2027(3) 0.0556(14) Uani 1 1 d . . .
F271 F 0.0529(2) 0.4188(5) -0.1658(5) 0.058(2) Uiso 0.40 1 d PDU A 1
F272 F 0.0101(3) 0.3594(5) -0.1440(6) 0.080(3) Uiso 0.40 1 d PDU A 1
F273 F 0.0144(3) 0.4733(5) -0.1176(7) 0.082(3) Uiso 0.40 1 d PDU A 1
F274 F 0.0440(2) 0.3910(5) -0.1751(5) 0.0462(18) Uiso 0.40 1 d PDU A 2
F275 F 0.0000(2) 0.4103(7) -0.1263(7) 0.087(3) Uiso 0.40 1 d PDU A 2
F276 F 0.0397(3) 0.4907(5) -0.1157(6) 0.078(3) Uiso 0.40 1 d PDU A 2
F277 F 0.0282(4) 0.3615(8) -0.1664(10) 0.061(4) Uiso 0.20 1 d PDU A 3
F278 F 0.0029(2) 0.4436(6) -0.1102(6) 0.0153(19) Uiso 0.20 1 d PDU A 3
F279 F 0.0522(5) 0.4677(9) -0.1375(15) 0.094(6) Uiso 0.20 1 d PDU A 3
F281 F 0.02235(9) 0.4116(3) 0.1936(2) 0.0779(11) Uani 1 1 d . . .
F282 F 0.06454(12) 0.4871(2) 0.2200(3) 0.0923(13) Uani 1 1 d . . .
F283 F 0.07422(12) 0.3826(3) 0.2733(2) 0.0997(17) Uani 1 1 d . . .
C31C C 0.15371(10) 0.2311(2) 0.1650(2) 0.0252(8) Uani 1 1 d . . .
C32C C 0.12962(11) 0.1971(2) 0.2009(3) 0.0298(8) Uani 1 1 d . . .
H32C H 0.1058 0.1949 0.1696 0.036 Uiso 1 1 calc R . .
C33C C 0.14007(12) 0.1666(2) 0.2819(3) 0.0340(9) Uani 1 1 d . . .
C34C C 0.17528(12) 0.1665(2) 0.3297(3) 0.0340(9) Uani 1 1 d . . .
H34C H 0.1824 0.1462 0.3837 0.041 Uiso 1 1 calc R . .
C35C C 0.19953(11) 0.1975(2) 0.2947(3) 0.0303(8) Uani 1 1 d . . .
C36C C 0.18914(10) 0.2293(2) 0.2141(2) 0.0275(8) Uani 1 1 d . . .
H36C H 0.2063 0.2498 0.1926 0.033 Uiso 1 1 calc R . .
C37C C 0.11198(14) 0.1362(3) 0.3164(4) 0.0503(13) Uani 1 1 d . . .
C38C C 0.23787(12) 0.2020(3) 0.3452(3) 0.0415(11) Uani 1 1 d . . .
F371 F 0.09369(9) 0.0823(2) 0.2684(2) 0.0746(11) Uani 1 1 d . . .
F372 F 0.08821(12) 0.1863(3) 0.3203(3) 0.1039(17) Uani 1 1 d . . .
F373 F 0.12456(10) 0.1085(2) 0.3944(2) 0.0680(10) Uani 1 1 d . . .
F381 F 0.24717(10) 0.1545(3) 0.4083(2) 0.0858(13) Uani 1 1 d . . .
F382 F 0.24582(12) 0.2649(2) 0.3812(5) 0.153(3) Uani 1 1 d . . .
F383 F 0.25966(9) 0.1868(3) 0.3008(2) 0.0958(16) Uani 1 1 d . . .
C41C C 0.17026(10) 0.3203(2) 0.0514(2) 0.0257(8) Uani 1 1 d . . .
C42C C 0.18515(11) 0.3751(2) 0.1100(3) 0.0290(8) Uani 1 1 d . . .
H42C H 0.1767 0.3811 0.1567 0.035 Uiso 1 1 calc R . .
C43C C 0.21194(10) 0.4209(2) 0.1017(3) 0.0299(8) Uani 1 1 d . . .
C44C C 0.22462(11) 0.4153(2) 0.0316(3) 0.0339(9) Uani 1 1 d . . .
H44C H 0.2424 0.4461 0.0254 0.041 Uiso 1 1 calc R . .
C45C C 0.21008(11) 0.3628(2) -0.0286(3) 0.0323(9) Uani 1 1 d . B .
C46C C 0.18320(10) 0.3166(2) -0.0187(2) 0.0278(8) Uani 1 1 d . . .
H46C H 0.1736 0.2823 -0.0605 0.033 Uiso 1 1 calc R . .
C47C C 0.22717(12) 0.4771(2) 0.1683(3) 0.0385(10) Uani 1 1 d . . .
C48C C 0.22421(9) 0.3536(2) -0.1020(3) 0.0425(11) Uani 1 1 d DU . .
F471 F 0.22984(11) 0.45269(19) 0.24700(18) 0.0704(10) Uani 1 1 d . . .
F472 F 0.20724(8) 0.53657(16) 0.1595(2) 0.0559(8) Uani 1 1 d . . .
F473 F 0.25933(8) 0.49946(18) 0.1694(2) 0.0638(9) Uani 1 1 d . . .
F481 F 0.25685(15) 0.3777(4) -0.0928(4) 0.0364(14) Uiso 0.40 1 d PDU B 1
F482 F 0.22663(19) 0.2787(3) -0.1221(5) 0.0433(15) Uiso 0.40 1 d PDU B 1
F483 F 0.20260(18) 0.3792(5) -0.1760(4) 0.0561(18) Uiso 0.45 1 d PDU B 1
F484 F 0.25884(18) 0.3431(5) -0.0798(5) 0.0360(19) Uiso 0.30 1 d PDU B 2
F485 F 0.2092(2) 0.3032(5) -0.1566(6) 0.046(2) Uiso 0.30 1 d PDU B 2
F486 F 0.2188(3) 0.4176(5) -0.1460(7) 0.062(3) Uiso 0.30 1 d PDU B 2
F487 F 0.2464(3) 0.2972(6) -0.0909(8) 0.076(3) Uiso 0.30 1 d PDU B 3
F488 F 0.20002(19) 0.3435(5) -0.1757(4) 0.0309(17) Uiso 0.30 1 d PDU B 3
F489 F 0.2437(3) 0.4110(5) -0.1133(7) 0.073(3) Uiso 0.35 1 d PDU B 3
C1D C 0.9460(6) 0.3377(13) 0.0188(15) 0.119(6) Uiso 0.50 1 d P . .
Cl2D Cl 0.92431(11) 0.2633(3) 0.0213(3) 0.1068(16) Uani 0.50 1 d P . .
Cl1D Cl 0.93628(10) 0.3949(2) -0.0557(3) 0.0853(11) Uani 0.50 1 d P . .
C1E C 0.0032(10) 0.162(2) 0.173(3) 0.103(11) Uiso 0.25 1 d P . .
Cl1E Cl 0.0231(4) 0.2199(8) 0.1045(9) 0.074(3) Uiso 0.13 1 d P . .
Cl2E Cl 0.0022(6) 0.0876(14) 0.1319(15) 0.120(6) Uiso 0.13 1 d P . .
Cl3E Cl 0.0128(9) 0.136(2) 0.103(2) 0.159(10) Uiso 0.13 1 d P . .
Cl4E Cl 0.0063(8) 0.2344(16) 0.2132(18) 0.145(9) Uiso 0.13 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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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
C2B Rh1 C1B 87.4(2) .
C2B Rh1 N3' 94.54(16) .
C1B Rh1 N3' 175.23(17) .
C2B Rh1 N2 178.89(17) .
C1B Rh1 N2 93.71(19) .
N3' Rh1 N2 84.38(14) .
C5 N1 N2 111.3(4) .
C5 N1 C1A 129.2(4) .
N2 N1 C1A 119.1(3) .
C3 N2 N1 105.7(4) .
C3 N2 Rh1 132.0(3) .
N1 N2 Rh1 121.2(3) .
N2 C3 C4 109.6(5) .
N2 C3 C6 121.7(5) .
C4 C3 C6 128.7(5) .
C5 C4 C3 107.4(5) .
C5 C4 H4A 126.3 .
C3 C4 H4A 126.3 .
N1 C5 C4 106.0(4) .
N1 C5 C7 122.0(5) .
C4 C5 C7 132.0(5) .
C3 C6 H61 109.5 .
C3 C6 H62 109.5 .
H61 C6 H62 109.5 .
C3 C6 H63 109.5 .
H61 C6 H63 109.5 .
H62 C6 H63 109.5 .
C5 C7 H72 109.5 .
C5 C7 H71 109.5 .
H72 C7 H71 109.5 .
C5 C7 H73 109.5 .
H72 C7 H73 109.5 .
H71 C7 H73 109.5 .
N1 C1A C4' 108.7(3) .
N1 C1A H2A 109.9 .
C4' C1A H2A 109.9 .
N1 C1A H1A 109.9 .
C4' C1A H1A 109.9 .
H2A C1A H1A 108.3 .
N2' N1' C5' 111.6(3) .
N2' N1' C6' 120.0(3) .
C5' N1' C6' 128.0(3) .
N3' N2' N1' 105.4(3) .
N2' N3' C4' 110.9(3) .
N2' N3' Rh1 128.4(3) .
C4' N3' Rh1 120.6(3) .
N3' C4' C5' 107.4(3) .
N3' C4' C1A 120.0(4) .
C5' C4' C1A 132.3(4) .
N1' C5' C4' 104.7(3) .
N1' C5' H5' 127.6 .
C4' C5' H5' 127.6 .
C7' C6' C11' 121.6(4) .
C7' C6' N1' 119.1(4) .
C11' C6' N1' 119.3(4) .
C6' C7' C8' 119.4(4) .
C6' C7' H7' 120.3 .
C8' C7' H7' 120.3 .
C9' C8' C7' 118.3(4) .
C9' C8' H8' 120.9 .
C7' C8' H8' 120.9 .
C8' C9' C10' 122.6(4) .
C8' C9' N4' 118.4(4) .
C10' C9' N4' 119.0(4) .
C9' C10' C11' 118.9(4) .
C9' C10' H10' 120.6 .
C11' C10' H10' 120.6 .
C6' C11' C10' 119.1(4) .
C6' C11' H11' 120.4 .
C10' C11' H11' 120.4 .
O1' N4' O2' 123.8(4) .
O1' N4' C9' 117.9(4) .
O2' N4' C9' 118.3(4) .
O1B C1B Rh1 178.4(5) .
O2B C2B Rh1 177.4(4) .
C11C B1C C21C 110.1(3) .
C11C B1C C41C 114.1(3) .
C21C B1C C41C 105.8(3) .
C11C B1C C31C 106.0(3) .
C21C B1C C31C 110.4(3) .
C41C B1C C31C 110.5(3) .
C12C C11C C16C 115.5(4) .
C12C C11C B1C 121.5(3) .
C16C C11C B1C 122.9(3) .
C13C C12C C11C 122.1(4) .
C13C C12C H12C 118.9 .
C11C C12C H12C 118.9 .
C14C C13C C12C 121.2(4) .
C14C C13C C17C 120.7(4) .
C12C C13C C17C 118.1(4) .
C13C C14C C15C 117.9(4) .
C13C C14C H14C 121.0 .
C15C C14C H14C 121.0 .
C14C C15C C16C 120.8(4) .
C14C C15C C18C 120.2(4) .
C16C C15C C18C 119.0(4) .
C15C C16C C11C 122.3(4) .
C15C C16C H16C 118.9 .
C11C C16C H16C 118.9 .
F172 C17C F173 107.0(3) .
F172 C17C F171 105.4(4) .
F173 C17C F171 106.0(4) .
F172 C17C C13C 112.7(3) .
F173 C17C C13C 113.1(4) .
F171 C17C C13C 112.0(3) .
F181 C18C F183 108.8(5) .
F181 C18C F182 103.5(5) .
F183 C18C F182 103.8(5) .
F181 C18C C15C 113.7(5) .
F183 C18C C15C 113.2(4) .
F182 C18C C15C 112.8(4) .
C26C C21C C22C 115.8(4) .
C26C C21C B1C 124.9(3) .
C22C C21C B1C 119.2(3) .
C23C C22C C21C 122.2(4) .
C23C C22C H22C 118.9 .
C21C C22C H22C 118.9 .
C24C C23C C22C 120.2(4) .
C24C C23C C27C 120.6(4) .
C22C C23C C27C 119.2(4) .
C25C C24C C23C 118.4(4) .
C25C C24C H24C 120.8 .
C23C C24C H24C 120.8 .
C24C C25C C26C 121.1(4) .
C24C C25C C28C 118.7(4) .
C26C C25C C28C 120.2(4) .
C25C C26C C21C 122.1(4) .
C25C C26C H26C 118.9 .
C21C C26C H26C 118.9 .
F273 C27C F275 58.4(6) .
F273 C27C F274 119.6(7) .
F275 C27C F274 108.8(6) .
F273 C27C F271 108.7(6) .
F275 C27C F271 126.3(7) .
F274 C27C F271 26.7(4) .
F273 C27C F277 122.8(9) .
F275 C27C F277 80.0(7) .
F274 C27C F277 38.0(7) .
F271 C27C F277 64.7(7) .
F273 C27C F278 32.4(5) .
F275 C27C F278 28.8(5) .
F274 C27C F278 126.8(7) .
F271 C27C F278 131.2(7) .
F277 C27C F278 107.0(7) .
F273 C27C F279 75.0(8) .
F275 C27C F279 125.7(10) .
F274 C27C F279 70.2(8) .
F271 C27C F279 44.5(7) .
F277 C27C F279 107.1(8) .
F278 C27C F279 106.8(7) .
F273 C27C F276 44.7(5) .
F275 C27C F276 102.5(6) .
F274 C27C F276 100.9(5) .
F271 C27C F276 77.4(5) .
F277 C27C F276 132.4(9) .
F278 C27C F276 76.9(5) .
F279 C27C F276 34.0(7) .
F273 C27C F272 103.2(6) .
F275 C27C F272 47.0(5) .
F274 C27C F272 75.0(5) .
F271 C27C F272 101.2(5) .
F277 C27C F272 37.8(6) .
F278 C27C F272 75.9(5) .
F279 C27C F272 137.6(11) .
F276 C27C F272 141.4(7) .
F273 C27C C23C 119.0(6) .
F275 C27C C23C 116.3(7) .
F274 C27C C23C 118.5(5) .
F271 C27C C23C 114.6(5) .
F277 C27C C23C 113.7(8) .
F278 C27C C23C 112.4(6) .
F279 C27C C23C 109.5(11) .
F276 C27C C23C 107.5(6) .
F272 C27C C23C 108.0(6) .
F281 C28C F283 108.9(5) .
F281 C28C F282 104.6(4) .
F283 C28C F282 103.7(5) .
F281 C28C C25C 113.1(5) .
F283 C28C C25C 113.9(4) .
F282 C28C C25C 111.7(5) .
C36C C31C C32C 115.4(4) .
C36C C31C B1C 124.7(3) .
C32C C31C B1C 119.8(3) .
C33C C32C C31C 122.4(4) .
C33C C32C H32C 118.8 .
C31C C32C H32C 118.8 .
C34C C33C C32C 120.9(4) .
C34C C33C C37C 121.1(4) .
C32C C33C C37C 118.0(4) .
C35C C34C C33C 117.8(4) .
C35C C34C H34C 121.1 .
C33C C34C H34C 121.1 .
C34C C35C C36C 121.6(4) .
C34C C35C C38C 120.0(4) .
C36C C35C C38C 118.3(4) .
C31C C36C C35C 121.9(4) .
C31C C36C H36C 119.1 .
C35C C36C H36C 119.1 .
F372 C37C F373 106.7(5) .
F372 C37C F371 106.0(5) .
F373 C37C F371 105.8(4) .
F372 C37C C33C 111.7(4) .
F373 C37C C33C 113.6(4) .
F371 C37C C33C 112.6(4) .
F382 C38C F383 109.6(6) .
F382 C38C F381 104.7(5) .
F383 C38C F381 102.8(4) .
F382 C38C C35C 111.9(4) .
F383 C38C C35C 113.3(4) .
F381 C38C C35C 113.8(4) .
C46C C41C C42C 115.2(4) .
C46C C41C B1C 126.7(3) .
C42C C41C B1C 118.2(3) .
C43C C42C C41C 123.1(4) .
C43C C42C H42C 118.5 .
C41C C42C H42C 118.5 .
C42C C43C C44C 120.4(4) .
C42C C43C C47C 119.9(4) .
C44C C43C C47C 119.7(4) .
C45C C44C C43C 118.3(4) .
C45C C44C H44C 120.8 .
C43C C44C H44C 120.8 .
C44C C45C C46C 120.4(4) .
C44C C45C C48C 119.4(4) .
C46C C45C C48C 120.2(4) .
C41C C46C C45C 122.6(4) .
C41C C46C H46C 118.7 .
C45C C46C H46C 118.7 .
F473 C47C F472 106.1(4) .
F473 C47C F471 106.4(4) .
F472 C47C F471 104.8(4) .
F473 C47C C43C 113.6(4) .
F472 C47C C43C 112.9(4) .
F471 C47C C43C 112.3(4) .
F485 C48C F488 37.5(4) .
F485 C48C F484 108.2(5) .
F488 C48C F484 130.3(6) .
F485 C48C F481 123.0(6) .
F488 C48C F481 124.7(5) .
F484 C48C F481 29.2(4) .
F485 C48C F487 72.0(6) .
F488 C48C F487 106.7(6) .
F484 C48C F487 42.7(5) .
F481 C48C F487 70.7(5) .
F485 C48C F489 128.5(7) .
F488 C48C F489 105.7(5) .
F484 C48C F489 64.5(5) .
F481 C48C F489 35.3(4) .
F487 C48C F489 104.6(6) .
F485 C48C F483 65.5(5) .
F488 C48C F483 28.7(4) .
F484 C48C F483 129.1(6) .
F481 C48C F483 108.8(5) .
F487 C48C F483 127.6(7) .
F489 C48C F483 80.7(5) .
F485 C48C F486 106.0(5) .
F488 C48C F486 70.9(5) .
F484 C48C F486 105.2(5) .
F481 C48C F486 76.7(5) .
F487 C48C F486 137.5(8) .
F489 C48C F486 42.3(5) .
F483 C48C F486 42.4(4) .
F485 C48C F482 37.2(4) .
F488 C48C F482 74.4(4) .
F484 C48C F482 77.8(4) .
F481 C48C F482 102.7(4) .
F487 C48C F482 36.5(5) .
F489 C48C F482 130.2(6) .
F483 C48C F482 101.2(4) .
F486 C48C F482 136.0(6) .
F485 C48C C45C 116.1(5) .
F488 C48C C45C 115.1(5) .
F484 C48C C45C 113.2(5) .
F481 C48C C45C 116.8(4) .
F487 C48C C45C 111.3(6) .
F489 C48C C45C 112.8(6) .
F483 C48C C45C 114.1(4) .
F486 C48C C45C 107.4(6) .
F482 C48C C45C 111.5(4) .
Cl1D C1D Cl2D 124.9(15) .
Cl3E C1E Cl4E 133(4) .
Cl3E C1E Cl2E 46(2) .
Cl4E C1E Cl2E 177(3) .
Cl3E C1E Cl1E 56(2) .
Cl4E C1E Cl1E 77(2) .
Cl2E C1E Cl1E 102(2) .
Cl3E Cl1E C1E 46.7(17) .
Cl3E Cl1E Cl4E 89.7(16) .
C1E Cl1E Cl4E 43.0(14) .
Cl3E Cl2E C1E 62(3) .
Cl2E Cl3E C1E 73(3) .
Cl2E Cl3E Cl1E 150(3) .
C1E Cl3E Cl1E 77(2) .
Cl4E Cl4E C1E 112(2) 2
Cl4E Cl4E Cl1E 172.5(12) 2
C1E Cl4E Cl1E 60.5(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C2B 1.856(5) .
Rh1 C1B 1.870(5) .
Rh1 N3' 2.081(3) .
Rh1 N2 2.082(4) .
N1 C5 1.354(6) .
N1 N2 1.370(5) .
N1 C1A 1.457(5) .
N2 C3 1.342(6) .
C3 C4 1.388(8) .
C3 C6 1.494(8) .
C4 C5 1.374(8) .
C4 H4A 0.9300 .
C5 C7 1.490(8) .
C6 H61 0.9600 .
C6 H62 0.9600 .
C6 H63 0.9600 .
C7 H72 0.9600 .
C7 H71 0.9600 .
C7 H73 0.9600 .
C1A C4' 1.487(5) .
C1A H2A 0.9700 .
C1A H1A 0.9700 .
N1' N2' 1.344(4) .
N1' C5' 1.359(5) .
N1' C6' 1.429(5) .
N2' N3' 1.313(5) .
N3' C4' 1.359(5) .
C4' C5' 1.362(6) .
C5' H5' 0.9300 .
C6' C7' 1.379(6) .
C6' C11' 1.380(6) .
C7' C8' 1.388(6) .
C7' H7' 0.9300 .
C8' C9' 1.375(6) .
C8' H8' 0.9300 .
C9' C10' 1.377(7) .
C9' N4' 1.472(5) .
C10' C11' 1.381(7) .
C10' H10' 0.9300 .
C11' H11' 0.9300 .
N4' O1' 1.223(5) .
N4' O2' 1.225(5) .
C1B O1B 1.129(6) .
C2B O2B 1.139(6) .
B1C C11C 1.641(6) .
B1C C21C 1.643(5) .
B1C C41C 1.646(6) .
B1C C31C 1.649(6) .
C11C C12C 1.397(5) .
C11C C16C 1.404(6) .
C12C C13C 1.397(6) .
C12C H12C 0.9300 .
C13C C14C 1.378(6) .
C13C C17C 1.499(6) .
C14C C15C 1.387(6) .
C14C H14C 0.9300 .
C15C C16C 1.396(6) .
C15C C18C 1.493(6) .
C16C H16C 0.9300 .
C17C F172 1.337(5) .
C17C F173 1.337(5) .
C17C F171 1.342(5) .
C18C F181 1.312(7) .
C18C F183 1.312(7) .
C18C F182 1.324(7) .
C21C C26C 1.391(6) .
C21C C22C 1.402(6) .
C22C C23C 1.393(6) .
C22C H22C 0.9300 .
C23C C24C 1.383(7) .
C23C C27C 1.476(7) .
C24C C25C 1.379(7) .
C24C H24C 0.9300 .
C25C C26C 1.385(6) .
C25C C28C 1.496(7) .
C26C H26C 0.9300 .
C27C F273 1.311(8) .
C27C F275 1.313(8) .
C27C F274 1.324(7) .
C27C F271 1.338(8) .
C27C F277 1.339(11) .
C27C F278 1.347(9) .
C27C F279 1.347(12) .
C27C F276 1.408(8) .
C27C F272 1.412(8) .
C28C F281 1.320(7) .
C28C F283 1.322(7) .
C28C F282 1.348(8) .
C31C C36C 1.395(5) .
C31C C32C 1.403(6) .
C32C C33C 1.395(6) .
C32C H32C 0.9300 .
C33C C34C 1.381(6) .
C33C C37C 1.492(6) .
C34C C35C 1.375(6) .
C34C H34C 0.9300 .
C35C C36C 1.398(6) .
C35C C38C 1.500(6) .
C36C H36C 0.9300 .
C37C F372 1.328(6) .
C37C F373 1.336(6) .
C37C F371 1.339(7) .
C38C F382 1.295(6) .
C38C F383 1.310(6) .
C38C F381 1.324(6) .
C41C C46C 1.393(5) .
C41C C42C 1.401(6) .
C42C C43C 1.387(6) .
C42C H42C 0.9300 .
C43C C44C 1.388(6) .
C43C C47C 1.499(6) .
C44C C45C 1.384(6) .
C44C H44C 0.9300 .
C45C C46C 1.403(6) .
C45C C48C 1.481(6) .
C46C H46C 0.9300 .
C47C F473 1.327(5) .
C47C F472 1.329(5) .
C47C F471 1.348(6) .
C48C F485 1.307(8) .
C48C F488 1.320(7) .
C48C F484 1.320(7) .
C48C F481 1.326(6) .
C48C F487 1.333(9) .
C48C F489 1.348(8) .
C48C F483 1.352(6) .
C48C F486 1.365(8) .
C48C F482 1.426(6) .
C1D Cl1D 1.58(2) .
C1D Cl2D 1.62(2) .
C1E Cl3E 1.40(5) .
C1E Cl4E 1.47(5) .
C1E Cl2E 1.52(5) .
C1E Cl1E 1.88(4) .
Cl1E Cl3E 1.60(4) .
Cl1E Cl4E 2.10(3) .
Cl2E Cl3E 1.14(4) .
Cl4E Cl4E 1.44(5) 2
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_4
C5 N1 N2 C3 -1.9(5) .
C1A N1 N2 C3 -175.6(4) .
C5 N1 N2 Rh1 167.7(3) .
C1A N1 N2 Rh1 -6.0(5) .
C2B Rh1 N2 C3 116(9) .
C1B Rh1 N2 C3 -55.5(5) .
N3' Rh1 N2 C3 128.9(5) .
C2B Rh1 N2 N1 -51(9) .
C1B Rh1 N2 N1 138.0(3) .
N3' Rh1 N2 N1 -37.6(3) .
N1 N2 C3 C4 1.3(6) .
Rh1 N2 C3 C4 -166.7(4) .
N1 N2 C3 C6 179.1(5) .
Rh1 N2 C3 C6 11.0(8) .
N2 C3 C4 C5 -0.3(7) .
C6 C3 C4 C5 -177.8(6) .
N2 N1 C5 C4 1.7(5) .
C1A N1 C5 C4 174.6(4) .
N2 N1 C5 C7 -177.4(4) .
C1A N1 C5 C7 -4.6(7) .
C3 C4 C5 N1 -0.9(6) .
C3 C4 C5 C7 178.2(6) .
C5 N1 C1A C4' -110.6(5) .
N2 N1 C1A C4' 61.7(5) .
C5' N1' N2' N3' -0.4(4) .
C6' N1' N2' N3' -173.2(3) .
N1' N2' N3' C4' 0.5(4) .
N1' N2' N3' Rh1 175.7(3) .
C2B Rh1 N3' N2' 45.7(4) .
C1B Rh1 N3' N2' 159(2) .
N2 Rh1 N3' N2' -134.0(3) .
C2B Rh1 N3' C4' -139.5(3) .
C1B Rh1 N3' C4' -26(2) .
N2 Rh1 N3' C4' 40.8(3) .
N2' N3' C4' C5' -0.4(5) .
Rh1 N3' C4' C5' -176.0(3) .
N2' N3' C4' C1A 174.5(3) .
Rh1 N3' C4' C1A -1.2(5) .
N1 C1A C4' N3' -58.0(5) .
N1 C1A C4' C5' 115.3(5) .
N2' N1' C5' C4' 0.2(4) .
C6' N1' C5' C4' 172.3(4) .
N3' C4' C5' N1' 0.1(4) .
C1A C4' C5' N1' -173.8(4) .
N2' N1' C6' C7' 165.2(4) .
C5' N1' C6' C7' -6.3(6) .
N2' N1' C6' C11' -13.8(6) .
C5' N1' C6' C11' 174.7(4) .
C11' C6' C7' C8' 3.4(7) .
N1' C6' C7' C8' -175.6(4) .
C6' C7' C8' C9' -0.1(7) .
C7' C8' C9' C10' -2.7(7) .
C7' C8' C9' N4' 175.6(4) .
C8' C9' C10' C11' 2.2(8) .
N4' C9' C10' C11' -176.1(5) .
C7' C6' C11' C10' -3.9(8) .
N1' C6' C11' C10' 175.1(5) .
C9' C10' C11' C6' 1.1(8) .
C8' C9' N4' O1' -168.4(4) .
C10' C9' N4' O1' 10.0(6) .
C8' C9' N4' O2' 10.8(6) .
C10' C9' N4' O2' -170.8(5) .
C2B Rh1 C1B O1B 37(17) .
N3' Rh1 C1B O1B -77(18) .
N2 Rh1 C1B O1B -143(17) .
C1B Rh1 C2B O2B -8(10) .
N3' Rh1 C2B O2B 168(10) .
N2 Rh1 C2B O2B -179(100) .
C21C B1C C11C C12C 162.3(3) .
C41C B1C C11C C12C 43.5(5) .
C31C B1C C11C C12C -78.3(4) .
C21C B1C C11C C16C -21.5(5) .
C41C B1C C11C C16C -140.3(4) .
C31C B1C C11C C16C 97.9(4) .
C16C C11C C12C C13C 4.6(6) .
B1C C11C C12C C13C -179.0(4) .
C11C C12C C13C C14C -3.4(6) .
C11C C12C C13C C17C 176.0(4) .
C12C C13C C14C C15C 0.3(6) .
C17C C13C C14C C15C -179.2(4) .
C13C C14C C15C C16C 1.4(7) .
C13C C14C C15C C18C 179.7(4) .
C14C C15C C16C C11C 0.0(7) .
C18C C15C C16C C11C -178.3(4) .
C12C C11C C16C C15C -2.9(6) .
B1C C11C C16C C15C -179.3(4) .
C14C C13C C17C F172 -108.2(5) .
C12C C13C C17C F172 72.4(5) .
C14C C13C C17C F173 13.4(6) .
C12C C13C C17C F173 -166.1(4) .
C14C C13C C17C F171 133.1(4) .
C12C C13C C17C F171 -46.3(5) .
C14C C15C C18C F181 -3.5(8) .
C16C C15C C18C F181 174.8(6) .
C14C C15C C18C F183 121.4(5) .
C16C C15C C18C F183 -60.3(6) .
C14C C15C C18C F182 -121.0(5) .
C16C C15C C18C F182 57.3(7) .
C11C B1C C21C C26C 130.7(4) .
C41C B1C C21C C26C -105.6(4) .
C31C B1C C21C C26C 14.0(5) .
C11C B1C C21C C22C -50.3(5) .
C41C B1C C21C C22C 73.5(4) .
C31C B1C C21C C22C -167.0(3) .
C26C C21C C22C C23C -2.0(6) .
B1C C21C C22C C23C 178.8(4) .
C21C C22C C23C C24C 1.1(7) .
C21C C22C C23C C27C -178.5(4) .
C22C C23C C24C C25C 0.1(7) .
C27C C23C C24C C25C 179.7(5) .
C23C C24C C25C C26C -0.2(7) .
C23C C24C C25C C28C 179.5(5) .
C24C C25C C26C C21C -0.8(7) .
C28C C25C C26C C21C 179.5(5) .
C22C C21C C26C C25C 1.9(6) .
B1C C21C C26C C25C -179.1(4) .
C24C C23C C27C F273 21.1(9) .
C22C C23C C27C F273 -159.3(7) .
C24C C23C C27C F275 -45.7(8) .
C22C C23C C27C F275 134.0(7) .
C24C C23C C27C F274 -178.2(6) .
C22C C23C C27C F274 1.4(8) .
C24C C23C C27C F271 152.2(6) .
C22C C23C C27C F271 -28.2(8) .
C24C C23C C27C F277 -136.0(9) .
C22C C23C C27C F277 43.7(10) .
C24C C23C C27C F278 -14.2(8) .
C22C C23C C27C F278 165.4(6) .
C24C C23C C27C F279 104.3(10) .
C22C C23C C27C F279 -76.1(10) .
C24C C23C C27C F276 68.4(7) .
C22C C23C C27C F276 -111.9(6) .
C24C C23C C27C F272 -95.9(7) .
C22C C23C C27C F272 83.7(7) .
C24C C25C C28C F281 44.9(7) .
C26C C25C C28C F281 -135.4(5) .
C24C C25C C28C F283 170.0(5) .
C26C C25C C28C F283 -10.2(8) .
C24C C25C C28C F282 -72.8(6) .
C26C C25C C28C F282 106.9(5) .
C11C B1C C31C C36C 110.0(4) .
C21C B1C C31C C36C -130.8(4) .
C41C B1C C31C C36C -14.1(5) .
C11C B1C C31C C32C -69.0(4) .
C21C B1C C31C C32C 50.2(5) .
C41C B1C C31C C32C 166.9(3) .
C36C C31C C32C C33C 2.9(6) .
B1C C31C C32C C33C -178.1(4) .
C31C C32C C33C C34C -2.1(6) .
C31C C32C C33C C37C 176.0(4) .
C32C C33C C34C C35C 0.0(6) .
C37C C33C C34C C35C -178.1(4) .
C33C C34C C35C C36C 1.1(6) .
C33C C34C C35C C38C 177.2(4) .
C32C C31C C36C C35C -1.8(5) .
B1C C31C C36C C35C 179.2(4) .
C34C C35C C36C C31C -0.2(6) .
C38C C35C C36C C31C -176.4(4) .
C34C C33C C37C F372 119.1(5) .
C32C C33C C37C F372 -59.0(7) .
C34C C33C C37C F373 -1.6(7) .
C32C C33C C37C F373 -179.7(4) .
C34C C33C C37C F371 -121.7(5) .
C32C C33C C37C F371 60.1(6) .
C34C C35C C38C F382 -96.9(6) .
C36C C35C C38C F382 79.4(6) .
C34C C35C C38C F383 138.6(5) .
C36C C35C C38C F383 -45.1(6) .
C34C C35C C38C F381 21.6(6) .
C36C C35C C38C F381 -162.1(4) .
C11C B1C C41C C46C 7.5(5) .
C21C B1C C41C C46C -113.7(4) .
C31C B1C C41C C46C 126.8(4) .
C11C B1C C41C C42C -173.8(3) .
C21C B1C C41C C42C 65.0(4) .
C31C B1C C41C C42C -54.5(4) .
C46C C41C C42C C43C -2.7(6) .
B1C C41C C42C C43C 178.4(4) .
C41C C42C C43C C44C 2.0(6) .
C41C C42C C43C C47C -178.4(4) .
C42C C43C C44C C45C -0.6(6) .
C47C C43C C44C C45C 179.9(4) .
C43C C44C C45C C46C 0.1(6) .
C43C C44C C45C C48C -177.4(4) .
C42C C41C C46C C45C 2.1(6) .
B1C C41C C46C C45C -179.1(4) .
C44C C45C C46C C41C -0.9(6) .
C48C C45C C46C C41C 176.5(4) .
C42C C43C C47C F473 158.2(4) .
C44C C43C C47C F473 -22.2(6) .
C42C C43C C47C F472 -80.8(5) .
C44C C43C C47C F472 98.7(5) .
C42C C43C C47C F471 37.4(6) .
C44C C43C C47C F471 -143.0(4) .
C44C C45C C48C F485 -179.8(6) .
C46C C45C C48C F485 2.8(7) .
C44C C45C C48C F488 -138.1(6) .
C46C C45C C48C F488 44.5(7) .
C44C C45C C48C F484 54.2(7) .
C46C C45C C48C F484 -123.2(6) .
C44C C45C C48C F481 22.1(7) .
C46C C45C C48C F481 -155.3(5) .
C44C C45C C48C F487 100.5(7) .
C46C C45C C48C F487 -77.0(7) .
C44C C45C C48C F489 -16.7(7) .
C46C C45C C48C F489 165.9(6) .
C44C C45C C48C F483 -106.4(6) .
C46C C45C C48C F483 76.2(6) .
C44C C45C C48C F486 -61.4(6) .
C46C C45C C48C F486 121.1(6) .
C44C C45C C48C F482 139.7(5) .
C46C C45C C48C F482 -37.7(6) .
Cl4E C1E Cl1E Cl3E 178(3) .
Cl2E C1E Cl1E Cl3E 1(2) .
Cl3E C1E Cl1E Cl4E -178(3) .
Cl2E C1E Cl1E Cl4E -177(3) .
Cl4E C1E Cl2E Cl3E -57(63) .
Cl1E C1E Cl2E Cl3E -1(2) .
C1E Cl2E Cl3E Cl1E 3(6) .
Cl4E C1E Cl3E Cl2E 176(5) .
Cl1E C1E Cl3E Cl2E 179(3) .
Cl4E C1E Cl3E Cl1E -2(4) .
Cl2E C1E Cl3E Cl1E -179(3) .
C1E Cl1E Cl3E Cl2E -3(5) .
Cl4E Cl1E Cl3E Cl2E -1(6) .
Cl4E Cl1E Cl3E C1E 1(2) .
Cl3E C1E Cl4E Cl4E -178(4) 2
Cl2E C1E Cl4E Cl4E -124(62) 2
Cl1E C1E Cl4E Cl4E -180(3) 2
Cl3E C1E Cl4E Cl1E 2(4) .
Cl2E C1E Cl4E Cl1E 56(62) .
Cl3E Cl1E Cl4E Cl4E 0(24) 2
C1E Cl1E Cl4E Cl4E 1(23) 2
Cl3E Cl1E Cl4E C1E -1(2) .
