#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:13:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178684 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/95/4079527.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_4079527
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_moiety
'(C17 H23 Cl N4 Rh), (C32 H12 B F24), 0.125(C Cl2)'
_chemical_formula_sum            'C49.12 H35 B Cl1.25 F24 N4 Rh'
_chemical_formula_weight         1295.34
_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                 104.623(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.8126(10)
_cell_length_b                   12.8881(4)
_cell_length_c                   29.9049(11)
_cell_measurement_reflns_used    7504
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      24.620
_cell_measurement_theta_min      2.353
_cell_volume                     10745.2(6)
_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      152(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39871
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_correction_T_min  0.9133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             5160
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.461
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         9456
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.500
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                7065
_reflns_number_total             9456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300792b_si_003.cif
_cod_data_source_block           chinmin2_c2byc
_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_database_code               4079527
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 0.248339(16) 0.87384(4) 0.197951(15) 0.02261(18) Uani 1 1 d . . .
N1 N 0.2620(2) 0.9302(4) 0.30007(18) 0.0381(14) Uani 1 1 d . . .
N2 N 0.2301(2) 0.8968(4) 0.26125(19) 0.0357(13) Uani 1 1 d . . .
C3 C 0.1888(3) 0.8868(6) 0.2728(3) 0.0464(19) Uani 1 1 d . . .
H3 H 0.1599 0.8629 0.2526 0.056 Uiso 1 1 calc R . .
C4 C 0.1936(4) 0.9160(7) 0.3185(3) 0.061(3) Uani 1 1 d . . .
H4 H 0.1692 0.9171 0.3348 0.073 Uiso 1 1 calc R . .
C5 C 0.2399(4) 0.9425(6) 0.3346(3) 0.060(3) Uani 1 1 d . . .
H5 H 0.2546 0.9658 0.3650 0.072 Uiso 1 1 calc R . .
C1A C 0.3101(3) 0.9591(5) 0.2981(2) 0.0412(18) Uani 1 1 d . . .
H2A H 0.3083 1.0182 0.2766 0.049 Uiso 1 1 calc R . .
H1A H 0.3286 0.9816 0.3291 0.049 Uiso 1 1 calc R . .
N1' N 0.3343(2) 0.8738(4) 0.28277(19) 0.0375(14) Uani 1 1 d . . .
N2' N 0.31668(19) 0.8319(4) 0.24033(17) 0.0298(12) Uani 1 1 d . . .
C3' C 0.3482(2) 0.7627(6) 0.2352(3) 0.0392(17) Uani 1 1 d . . .
H3' H 0.3449 0.7203 0.2086 0.047 Uiso 1 1 calc R . .
C4' C 0.3869(3) 0.7591(6) 0.2734(3) 0.046(2) Uani 1 1 d . . .
H4' H 0.4143 0.7156 0.2780 0.055 Uiso 1 1 calc R . .
C5' C 0.3773(3) 0.8313(6) 0.3033(3) 0.047(2) Uani 1 1 d . . .
H5' H 0.3971 0.8485 0.3328 0.056 Uiso 1 1 calc R . .
C1B C 0.2298(2) 0.8744(5) 0.1232(2) 0.0303(14) Uani 1 1 d . . .
C2B C 0.2729(2) 0.9320(5) 0.1406(2) 0.0290(14) Uani 1 1 d . . .
C3B C 0.2628(2) 1.0167(5) 0.16790(19) 0.0262(14) Uani 1 1 d . . .
C4B C 0.2130(2) 1.0129(5) 0.1666(2) 0.0281(14) Uani 1 1 d . . .
C5B C 0.1925(2) 0.9234(5) 0.1401(2) 0.0311(15) Uani 1 1 d . . .
C6B C 0.2230(3) 0.7831(6) 0.0917(2) 0.0458(19) Uani 1 1 d . . .
H6A1 H 0.2106 0.8064 0.0597 0.069 Uiso 1 1 calc R . .
H6A2 H 0.2001 0.7349 0.0998 0.069 Uiso 1 1 calc R . .
H6A3 H 0.2538 0.7479 0.0949 0.069 Uiso 1 1 calc R . .
C7B C 0.3209(2) 0.9095(6) 0.1320(2) 0.0416(18) Uani 1 1 d . . .
H7A1 H 0.3215 0.8378 0.1213 0.062 Uiso 1 1 calc R . .
H7A2 H 0.3459 0.9188 0.1608 0.062 Uiso 1 1 calc R . .
H7A3 H 0.3267 0.9570 0.1084 0.062 Uiso 1 1 calc R . .
C8B C 0.2978(3) 1.1000(6) 0.1893(2) 0.0421(18) Uani 1 1 d . . .
H8A1 H 0.3016 1.1487 0.1653 0.063 Uiso 1 1 calc R . .
H8A2 H 0.3289 1.0684 0.2039 0.063 Uiso 1 1 calc R . .
H8A3 H 0.2858 1.1373 0.2127 0.063 Uiso 1 1 calc R . .
C9B C 0.1866(3) 1.0888(6) 0.1884(2) 0.0406(17) Uani 1 1 d . . .
H9A1 H 0.2080 1.1153 0.2169 0.061 Uiso 1 1 calc R . .
H9A2 H 0.1589 1.0546 0.1955 0.061 Uiso 1 1 calc R . .
H9A3 H 0.1755 1.1465 0.1670 0.061 Uiso 1 1 calc R . .
C10B C 0.1411(2) 0.8889(7) 0.1292(3) 0.055(2) Uani 1 1 d . . .
H10A H 0.1247 0.9110 0.0979 0.082 Uiso 1 1 calc R . .
H10B H 0.1253 0.9201 0.1514 0.082 Uiso 1 1 calc R . .
H10C H 0.1398 0.8131 0.1313 0.082 Uiso 1 1 calc R . .
Cl1 Cl 0.22567(7) 0.69656(13) 0.19988(6) 0.0435(5) Uani 1 1 d . . .
B1C B 0.4102(3) 0.2030(6) 0.0940(2) 0.0270(15) Uani 1 1 d . . .
C11C C 0.4246(2) 0.1305(5) 0.1404(2) 0.0255(13) Uani 1 1 d . . .
C12C C 0.4207(2) 0.1638(5) 0.1837(2) 0.0244(13) Uani 1 1 d . . .
H12C H 0.4119 0.2338 0.1872 0.029 Uiso 1 1 calc R . .
C13C C 0.4291(2) 0.0977(5) 0.2221(2) 0.0264(14) Uani 1 1 d . A .
C14C C 0.4417(2) -0.0043(5) 0.2184(2) 0.0312(15) Uani 1 1 d . . .
H14C H 0.4473 -0.0494 0.2443 0.037 Uiso 1 1 calc R . .
C15C C 0.4459(2) -0.0395(5) 0.1758(2) 0.0310(15) Uani 1 1 d . B .
C16C C 0.4376(2) 0.0253(5) 0.1380(2) 0.0296(14) Uani 1 1 d . . .
H16C H 0.4408 -0.0015 0.1093 0.036 Uiso 1 1 calc R . .
C17C C 0.42526(17) 0.1379(4) 0.2674(2) 0.0324(15) Uani 1 1 d D . .
C18C C 0.46002(18) -0.1493(5) 0.17010(19) 0.0429(18) Uani 1 1 d DU . .
F171 F 0.4090(4) 0.0645(6) 0.2918(3) 0.048(2) Uiso 0.50 1 d PD A 1
F172 F 0.4666(2) 0.1725(7) 0.2935(3) 0.0339(18) Uiso 0.50 1 d PD A 1
F173 F 0.3939(3) 0.2174(7) 0.2634(3) 0.0326(18) Uiso 0.50 1 d PD A 1
F174 F 0.4398(6) 0.0635(11) 0.3010(5) 0.049(4) Uiso 0.25 1 d PD A 2
F175 F 0.4560(5) 0.2192(12) 0.2813(6) 0.051(5) Uiso 0.25 1 d PD A 2
F176 F 0.3815(5) 0.1683(13) 0.2693(5) 0.043(4) Uiso 0.25 1 d PD A 2
F177 F 0.3892(5) 0.0910(12) 0.2840(5) 0.030(4) Uiso 0.25 1 d PD A 3
F178 F 0.4651(4) 0.1302(12) 0.3040(5) 0.034(4) Uiso 0.25 1 d PD A 3
F179 F 0.4125(6) 0.2428(9) 0.2674(5) 0.040(4) Uiso 0.25 1 d PD A 3
F181 F 0.4365(4) -0.1913(9) 0.1306(3) 0.062(3) Uiso 0.45 1 d PDU B 1
F182 F 0.5066(2) -0.1557(7) 0.1718(3) 0.027(2) Uiso 0.45 1 d PDU B 1
F183 F 0.4527(4) -0.2097(9) 0.2039(4) 0.063(3) Uiso 0.45 1 d PDU B 1
F184 F 0.4525(4) -0.1768(8) 0.1229(3) 0.027(2) Uiso 0.35 1 d PDU B 2
F185 F 0.5070(3) -0.1713(9) 0.1881(4) 0.036(3) Uiso 0.35 1 d PDU B 2
F186 F 0.4342(4) -0.2214(8) 0.1860(4) 0.031(2) Uiso 0.35 1 d PDU B 2
F187 F 0.4225(6) -0.2147(13) 0.1572(7) 0.035(4) Uiso 0.20 1 d PDU B 3
F188 F 0.4904(7) -0.176(2) 0.1445(7) 0.088(9) Uiso 0.20 1 d PDU B 3
F189 F 0.4829(7) -0.1871(15) 0.2136(5) 0.042(5) Uiso 0.20 1 d PDU B 3
C21C C 0.4462(3) 0.1837(5) 0.0601(2) 0.0358(16) Uani 1 1 d . . .
C22C C 0.4307(4) 0.2135(7) 0.0134(3) 0.059(2) Uani 1 1 d . C .
H22C H 0.3990 0.2390 0.0016 0.070 Uiso 1 1 calc R . .
C23C C 0.4616(5) 0.2057(10) -0.0154(3) 0.093(4) Uani 1 1 d D . .
C24C C 0.5081(5) 0.1659(11) 0.0011(4) 0.098(4) Uani 1 1 d . C .
H24C H 0.5286 0.1573 -0.0191 0.118 Uiso 1 1 calc R . .
C25C C 0.5229(3) 0.1405(9) 0.0454(4) 0.082(4) Uani 1 1 d D . .
C26C C 0.4928(3) 0.1480(6) 0.0755(3) 0.048(2) Uani 1 1 d . C .
H26C H 0.5046 0.1283 0.1069 0.058 Uiso 1 1 calc R . .
C27C C 0.4346(5) 0.2499(11) -0.0649(7) 0.101(7) Uiso 0.60 1 d PDU C 1
F271 F 0.3927(4) 0.2021(9) -0.0852(4) 0.091(3) Uiso 0.60 1 d PDU C 1
F272 F 0.4219(5) 0.3505(10) -0.0683(5) 0.142(5) Uiso 0.60 1 d PD C 1
F273 F 0.4598(5) 0.2405(10) -0.0965(5) 0.126(4) Uiso 0.60 1 d PD C 1
C27" C 0.4519(5) 0.2191(11) -0.0696(7) 0.159(18) Uiso 0.40 1 d PD C 2
F274 F 0.4073(6) 0.2485(13) -0.0798(6) 0.095(5) Uiso 0.40 1 d PD C 2
F275 F 0.4806(5) 0.2942(12) -0.0740(6) 0.099(5) Uiso 0.40 1 d PD C 2
F276 F 0.4591(5) 0.1352(11) -0.0910(6) 0.088(4) Uiso 0.40 1 d PD C 2
C28C C 0.5733(4) 0.0863(7) 0.0689(3) 0.064(4) Uiso 0.65 1 d PDU C 2
F284 F 0.5719(7) 0.0046(13) 0.0990(5) 0.091(5) Uiso 0.35 1 d PD D 1
F285 F 0.5804(6) 0.0442(10) 0.0281(5) 0.045(4) Uiso 0.35 1 d PD E 1
F286 F 0.6117(7) 0.1496(16) 0.0887(6) 0.113(9) Uiso 0.35 1 d PD F 1
F281 F 0.5844(7) 0.0506(14) 0.1133(5) 0.072(5) Uiso 0.30 1 d PDU C 2
F282 F 0.5921(4) 0.0119(9) 0.0462(4) 0.022(3) Uiso 0.30 1 d PDU C 2
F283 F 0.6059(5) 0.1663(11) 0.0712(6) 0.048(4) Uiso 0.30 1 d PDU C 2
C28' C 0.5792(6) 0.1236(15) 0.0580(6) 0.111(14) Uiso 0.35 1 d PDU C 3
F287 F 0.586(2) 0.044(2) 0.0366(10) 0.25(3) Uiso 0.35 1 d PDU C 3
F288 F 0.6013(5) 0.2003(12) 0.0480(5) 0.064(4) Uiso 0.35 1 d PDU C 3
F289 F 0.5886(7) 0.1087(15) 0.1007(6) 0.080(5) Uiso 0.35 1 d PDU C 3
C31C C 0.3557(2) 0.1635(5) 0.06833(19) 0.0273(14) Uani 1 1 d . . .
C32C C 0.3492(2) 0.0767(5) 0.0393(2) 0.0308(14) Uani 1 1 d . . .
H32C H 0.3765 0.0477 0.0317 0.037 Uiso 1 1 calc R . .
C33C C 0.3050(2) 0.0308(5) 0.0212(2) 0.0340(15) Uani 1 1 d . G .
C34C C 0.2638(3) 0.0747(6) 0.0301(2) 0.0374(17) Uani 1 1 d . . .
H34C H 0.2331 0.0455 0.0172 0.045 Uiso 1 1 calc R . .
C35C C 0.2690(2) 0.1612(5) 0.0578(2) 0.0321(15) Uani 1 1 d . H .
C36C C 0.3139(2) 0.2042(5) 0.0771(2) 0.0297(14) Uani 1 1 d . . .
H36C H 0.3163 0.2627 0.0969 0.036 Uiso 1 1 calc R . .
C37C C 0.3021(2) -0.0681(6) -0.0072(2) 0.055(2) Uani 1 1 d DU . .
C38C C 0.2254(2) 0.2092(5) 0.06674(18) 0.0440(18) Uani 1 1 d DU . .
F371 F 0.2926(3) -0.0478(6) -0.0511(2) 0.063(2) Uiso 0.70 1 d PDU G 1
F372 F 0.2682(2) -0.1309(5) -0.0003(2) 0.0515(17) Uiso 0.70 1 d PDU G 1
F373 F 0.3420(2) -0.1233(6) 0.0034(3) 0.0542(19) Uiso 0.70 1 d PDU G 1
F374 F 0.3123(5) -0.0436(10) -0.0486(4) 0.031(3) Uiso 0.30 1 d PDU G 2
F375 F 0.3340(5) -0.1413(14) 0.0139(6) 0.071(6) Uiso 0.30 1 d PDU G 2
F376 F 0.2571(5) -0.1099(15) -0.0175(6) 0.079(6) Uiso 0.30 1 d PDU G 2
F381 F 0.2310(3) 0.2306(8) 0.1131(2) 0.0255(19) Uiso 0.40 1 d PDU H 1
F382 F 0.2093(5) 0.2965(9) 0.0456(4) 0.064(3) Uiso 0.40 1 d PDU H 1
F383 F 0.1865(4) 0.1445(9) 0.0588(5) 0.071(4) Uiso 0.40 1 d PDU H 1
F384 F 0.2147(5) 0.1866(10) 0.1056(4) 0.058(3) Uiso 0.40 1 d PDU H 2
F385 F 0.1857(4) 0.1962(10) 0.0317(4) 0.055(3) Uiso 0.40 1 d PDU H 2
F386 F 0.2299(4) 0.3176(7) 0.0674(4) 0.038(2) Uiso 0.40 1 d PDU H 2
F387 F 0.1997(6) 0.1377(13) 0.0842(7) 0.035(4) Uiso 0.20 1 d PDU H 3
F388 F 0.1944(5) 0.2409(15) 0.0274(5) 0.022(4) Uiso 0.20 1 d PDU H 3
F389 F 0.2299(10) 0.2901(15) 0.0959(7) 0.084(8) Uiso 0.20 1 d PDU H 3
C41C C 0.4156(2) 0.3270(5) 0.1064(2) 0.0286(14) Uani 1 1 d . . .
C42C C 0.3848(3) 0.4032(5) 0.0838(3) 0.0432(18) Uani 1 1 d . I .
H42C H 0.3560 0.3833 0.0621 0.052 Uiso 1 1 calc R . .
C43C C 0.3947(3) 0.5092(6) 0.0919(3) 0.063(3) Uani 1 1 d . . .
C44C C 0.4360(3) 0.5405(6) 0.1231(3) 0.055(2) Uani 1 1 d . I .
H44C H 0.4426 0.6121 0.1290 0.066 Uiso 1 1 calc R . .
C45C C 0.4681(3) 0.4656(5) 0.1459(2) 0.0370(16) Uani 1 1 d . . .
C46C C 0.4579(2) 0.3621(5) 0.1375(2) 0.0294(14) Uani 1 1 d . I .
H46C H 0.4804 0.3122 0.1534 0.035 Uiso 1 1 calc R . .
C48C C 0.5136(3) 0.5000(4) 0.1774(2) 0.0487(19) Uani 1 1 d DU I .
C47C C 0.3511(6) 0.5856(13) 0.0725(4) 0.059(5) Uiso 0.50 1 d PDU I 1
F471 F 0.3350(4) 0.5722(9) 0.0290(4) 0.068(3) Uiso 0.50 1 d PDU I 1
F472 F 0.3646(4) 0.6797(8) 0.0780(3) 0.070(3) Uiso 0.50 1 d PDU I 1
F473 F 0.3141(5) 0.5763(11) 0.0883(4) 0.110(5) Uiso 0.50 1 d PDU I 1
C47' C 0.3673(6) 0.5916(14) 0.0596(5) 0.068(5) Uiso 0.50 1 d PDU I 2
F474 F 0.3458(4) 0.5578(10) 0.0176(4) 0.074(4) Uiso 0.50 1 d PDU I 2
F475 F 0.3337(7) 0.6195(15) 0.0806(7) 0.163(8) Uiso 0.50 1 d PDU I 2
F476 F 0.3902(5) 0.6782(11) 0.0539(5) 0.101(4) Uiso 0.50 1 d PDU I 2
F481 F 0.5431(3) 0.5444(7) 0.1524(3) 0.060(3) Uiso 0.50 1 d PDU I 1
F482 F 0.5092(4) 0.5740(7) 0.2078(3) 0.052(3) Uiso 0.50 1 d PDU I 1
F483 F 0.5414(3) 0.4248(7) 0.2011(3) 0.056(2) Uiso 0.50 1 d PDU I 1
F484 F 0.5519(4) 0.4928(9) 0.1619(4) 0.101(4) Uiso 0.50 1 d PDU I 2
F485 F 0.5127(4) 0.5958(7) 0.1935(3) 0.053(3) Uiso 0.50 1 d PDU I 2
F486 F 0.5231(4) 0.4406(7) 0.2162(3) 0.068(3) Uiso 0.50 1 d PDU I 2
C1D C -0.0071(14) 0.980(5) 0.023(2) 0.051(16) Uiso 0.13 1 d PD . .
Cl1D Cl 0.0458(13) 0.961(4) 0.0033(19) 0.13(2) Uiso 0.13 1 d PD . .
Cl2D Cl 0.0464(14) 0.933(5) 0.010(2) 0.14(2) Uiso 0.13 1 d PD . .
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'
Rh Rh -1.1178 0.9187 '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
N2 Rh1 N2' 84.5(2) . .
N2 Rh1 C3B 112.1(2) . .
N2' Rh1 C3B 102.8(2) . .
N2 Rh1 C5B 112.1(2) . .
N2' Rh1 C5B 162.2(2) . .
C3B Rh1 C5B 65.7(2) . .
N2 Rh1 C2B 151.0(2) . .
N2' Rh1 C2B 97.1(2) . .
C3B Rh1 C2B 39.2(2) . .
C5B Rh1 C2B 65.3(2) . .
N2 Rh1 C4B 94.4(2) . .
N2' Rh1 C4B 137.4(2) . .
C3B Rh1 C4B 38.8(2) . .
C5B Rh1 C4B 39.1(2) . .
C2B Rh1 C4B 65.0(2) . .
N2 Rh1 C1B 151.0(2) . .
N2' Rh1 C1B 124.6(2) . .
C3B Rh1 C1B 65.5(2) . .
C5B Rh1 C1B 39.2(2) . .
C2B Rh1 C1B 38.7(2) . .
C4B Rh1 C1B 65.2(2) . .
N2 Rh1 Cl1 88.90(16) . .
N2' Rh1 Cl1 87.72(15) . .
C3B Rh1 Cl1 157.14(17) . .
C5B Rh1 Cl1 98.69(19) . .
C2B Rh1 Cl1 120.12(19) . .
C4B Rh1 Cl1 134.90(18) . .
C1B Rh1 Cl1 91.75(18) . .
C5 N1 N2 110.1(7) . .
C5 N1 C1A 129.8(7) . .
N2 N1 C1A 119.6(5) . .
C3 N2 N1 105.4(6) . .
C3 N2 Rh1 131.6(5) . .
N1 N2 Rh1 123.0(4) . .
N2 C3 C4 111.0(8) . .
N2 C3 H3 124.5 . .
C4 C3 H3 124.5 . .
C5 C4 C3 105.3(7) . .
C5 C4 H4 127.4 . .
C3 C4 H4 127.4 . .
C4 C5 N1 108.2(8) . .
C4 C5 H5 125.9 . .
N1 C5 H5 125.9 . .
N1' C1A N1 111.3(6) . .
N1' C1A H2A 109.4 . .
N1 C1A H2A 109.4 . .
N1' C1A H1A 109.4 . .
N1 C1A H1A 109.4 . .
H2A C1A H1A 108.0 . .
C5' N1' N2' 110.3(6) . .
C5' N1' C1A 129.0(6) . .
N2' N1' C1A 120.3(5) . .
C3' N2' N1' 105.9(5) . .
C3' N2' Rh1 132.0(5) . .
N1' N2' Rh1 122.0(4) . .
N2' C3' C4' 111.5(7) . .
N2' C3' H3' 124.3 . .
C4' C3' H3' 124.3 . .
C5' C4' C3' 105.3(7) . .
C5' C4' H4' 127.4 . .
C3' C4' H4' 127.4 . .
N1' C5' C4' 107.1(7) . .
N1' C5' H5' 126.5 . .
C4' C5' H5' 126.5 . .
C2B C1B C5B 107.5(5) . .
C2B C1B C6B 127.2(6) . .
C5B C1B C6B 125.2(6) . .
C2B C1B Rh1 70.2(3) . .
C5B C1B Rh1 69.6(3) . .
C6B C1B Rh1 127.6(5) . .
C1B C2B C3B 108.6(5) . .
C1B C2B C7B 126.4(6) . .
C3B C2B C7B 125.0(6) . .
C1B C2B Rh1 71.2(4) . .
C3B C2B Rh1 69.9(3) . .
C7B C2B Rh1 124.9(4) . .
C4B C3B C2B 107.8(5) . .
C4B C3B C8B 126.9(6) . .
C2B C3B C8B 125.0(6) . .
C4B C3B Rh1 71.4(3) . .
C2B C3B Rh1 70.9(3) . .
C8B C3B Rh1 128.2(4) . .
C3B C4B C5B 108.2(5) . .
C3B C4B C9B 126.0(6) . .
C5B C4B C9B 125.8(6) . .
C3B C4B Rh1 69.8(3) . .
C5B C4B Rh1 69.8(4) . .
C9B C4B Rh1 126.4(5) . .
C4B C5B C1B 107.8(5) . .
C4B C5B C10B 127.0(6) . .
C1B C5B C10B 125.1(6) . .
C4B C5B Rh1 71.1(3) . .
C1B C5B Rh1 71.2(3) . .
C10B C5B Rh1 125.9(5) . .
C1B C6B H6A1 109.5 . .
C1B C6B H6A2 109.5 . .
H6A1 C6B H6A2 109.5 . .
C1B C6B H6A3 109.5 . .
H6A1 C6B H6A3 109.5 . .
H6A2 C6B H6A3 109.5 . .
C2B C7B H7A1 109.5 . .
C2B C7B H7A2 109.5 . .
H7A1 C7B H7A2 109.5 . .
C2B C7B H7A3 109.5 . .
H7A1 C7B H7A3 109.5 . .
H7A2 C7B H7A3 109.5 . .
C3B C8B H8A1 109.5 . .
C3B C8B H8A2 109.5 . .
H8A1 C8B H8A2 109.5 . .
C3B C8B H8A3 109.5 . .
H8A1 C8B H8A3 109.5 . .
H8A2 C8B H8A3 109.5 . .
C4B C9B H9A1 109.5 . .
C4B C9B H9A2 109.5 . .
H9A1 C9B H9A2 109.5 . .
C4B C9B H9A3 109.5 . .
H9A1 C9B H9A3 109.5 . .
H9A2 C9B H9A3 109.5 . .
C5B C10B H10A 109.5 . .
C5B C10B H10B 109.5 . .
H10A C10B H10B 109.5 . .
C5B C10B H10C 109.5 . .
H10A C10B H10C 109.5 . .
H10B C10B H10C 109.5 . .
C11C B1C C41C 112.1(5) . .
C11C B1C C21C 111.9(5) . .
C41C B1C C21C 104.4(5) . .
C11C B1C C31C 103.1(5) . .
C41C B1C C31C 115.7(5) . .
C21C B1C C31C 109.9(5) . .
C12C C11C C16C 115.4(6) . .
C12C C11C B1C 123.2(5) . .
C16C C11C B1C 121.1(5) . .
C11C C12C C13C 122.3(6) . .
C11C C12C H12C 118.8 . .
C13C C12C H12C 118.8 . .
C14C C13C C12C 120.7(6) . .
C14C C13C C17C 119.3(6) . .
C12C C13C C17C 120.0(5) . .
C13C C14C C15C 118.2(6) . .
C13C C14C H14C 120.9 . .
C15C C14C H14C 120.9 . .
C16C C15C C14C 121.3(6) . .
C16C C15C C18C 118.4(6) . .
C14C C15C C18C 120.4(6) . .
C15C C16C C11C 122.1(6) . .
C15C C16C H16C 119.0 . .
C11C C16C H16C 119.0 . .
F172 C17C F176 126.4(9) . .
F172 C17C F171 107.6(5) . .
F176 C17C F171 73.9(7) . .
F172 C17C F173 106.1(5) . .
F176 C17C F173 33.3(6) . .
F171 C17C F173 105.4(5) . .
F172 C17C F175 31.4(6) . .
F176 C17C F175 107.9(7) . .
F171 C17C F175 131.4(9) . .
F173 C17C F175 79.2(7) . .
F172 C17C F178 27.2(5) . .
F176 C17C F178 126.5(10) . .
F171 C17C F178 81.6(6) . .
F173 C17C F178 122.0(8) . .
F175 C17C F178 57.8(8) . .
F172 C17C F174 75.0(7) . .
F176 C17C F174 106.9(7) . .
F171 C17C F174 36.9(6) . .
F173 C17C F174 131.9(9) . .
F175 C17C F174 104.9(7) . .
F178 C17C F174 47.8(7) . .
F172 C17C F177 125.1(8) . .
F176 C17C F177 46.9(7) . .
F171 C17C F177 27.6(5) . .
F173 C17C F177 79.6(6) . .
F175 C17C F177 134.9(11) . .
F178 C17C F177 103.4(7) . .
F174 C17C F177 63.7(7) . .
F172 C17C F179 82.6(7) . .
F176 C17C F179 57.8(8) . .
F171 C17C F179 123.4(8) . .
F173 C17C F179 25.7(6) . .
F175 C17C F179 53.8(8) . .
F178 C17C F179 103.6(7) . .
F174 C17C F179 134.8(11) . .
F177 C17C F179 101.5(7) . .
F172 C17C C13C 113.1(5) . .
F176 C17C C13C 115.6(8) . .
F171 C17C C13C 111.4(6) . .
F173 C17C C13C 112.7(5) . .
F175 C17C C13C 110.7(9) . .
F178 C17C C13C 117.6(8) . .
F174 C17C C13C 110.2(8) . .
F177 C17C C13C 114.1(7) . .
F179 C17C C13C 114.7(8) . .
F181 C18C F182 107.0(6) . .
F181 C18C F183 107.2(6) . .
F182 C18C F183 106.6(6) . .
F181 C18C F188 69.3(9) . .
F182 C18C F188 38.0(8) . .
F183 C18C F188 121.9(14) . .
F181 C18C F187 45.1(7) . .
F182 C18C F187 134.4(10) . .
F183 C18C F187 65.4(8) . .
F188 C18C F187 105.4(10) . .
F181 C18C F186 80.2(6) . .
F182 C18C F186 125.7(7) . .
F183 C18C F186 28.9(5) . .
F188 C18C F186 121.2(14) . .
F187 C18C F186 36.6(7) . .
F181 C18C F185 120.4(8) . .
F182 C18C F185 22.6(5) . .
F183 C18C F185 84.8(6) . .
F188 C18C F185 56.2(9) . .
F187 C18C F185 129.2(11) . .
F186 C18C F185 107.5(6) . .
F181 C18C F189 135.2(11) . .
F182 C18C F189 73.0(8) . .
F183 C18C F189 38.2(7) . .
F188 C18C F189 102.6(9) . .
F187 C18C F189 101.9(9) . .
F186 C18C F189 66.6(8) . .
F185 C18C F189 50.5(8) . .
F181 C18C F184 24.8(5) . .
F182 C18C F184 85.5(6) . .
F183 C18C F184 126.5(8) . .
F188 C18C F184 47.7(9) . .
F187 C18C F184 69.5(8) . .
F186 C18C F184 102.7(6) . .
F185 C18C F184 103.3(6) . .
F189 C18C F184 139.6(11) . .
F181 C18C C15C 113.4(7) . .
F182 C18C C15C 110.8(6) . .
F183 C18C C15C 111.5(7) . .
F188 C18C C15C 123.0(14) . .
F187 C18C C15C 113.8(9) . .
F186 C18C C15C 114.9(6) . .
F185 C18C C15C 115.2(7) . .
F189 C18C C15C 107.6(10) . .
F184 C18C C15C 111.9(6) . .
C26C C21C C22C 117.4(7) . .
C26C C21C B1C 123.7(6) . .
C22C C21C B1C 118.6(7) . .
C23C C22C C21C 120.0(10) . .
C23C C22C H22C 120.0 . .
C21C C22C H22C 120.0 . .
C22C C23C C24C 121.0(10) . .
C22C C23C C27" 130.6(12) . .
C24C C23C C27" 107.8(10) . .
C22C C23C C27C 108.0(11) . .
C24C C23C C27C 131.0(9) . .
C27" C23C C27C 24.7(7) . .
C25C C24C C23C 118.5(9) . .
C25C C24C H24C 120.7 . .
C23C C24C H24C 120.7 . .
C24C C25C C26C 122.0(11) . .
C24C C25C C28' 108.8(10) . .
C26C C25C C28' 128.3(12) . .
C24C C25C C28C 124.8(9) . .
C26C C25C C28C 112.8(10) . .
C28' C25C C28C 22.7(7) . .
C21C C26C C25C 121.0(9) . .
C21C C26C H26C 119.5 . .
C25C C26C H26C 119.5 . .
F273 C27C F272 102.7(12) . .
F273 C27C F271 102.9(12) . .
F272 C27C F271 102.2(12) . .
F273 C27C C23C 113.5(13) . .
F272 C27C C23C 118.4(14) . .
F271 C27C C23C 115.2(12) . .
F274 C27" F276 113.5(11) . .
F274 C27" F275 112.1(11) . .
F276 C27" F275 112.7(11) . .
F274 C27" C23C 100.4(14) . .
F276 C27" C23C 113.8(16) . .
F275 C27" C23C 103.4(15) . .
F282 C28C F281 102.8(9) . .
F282 C28C F283 101.4(9) . .
F281 C28C F283 102.2(9) . .
F282 C28C C25C 121.2(9) . .
F281 C28C C25C 122.6(12) . .
F283 C28C C25C 103.0(10) . .
F287 C28' F288 112.2(14) . .
F287 C28' F289 112.0(14) . .
F288 C28' F289 111.8(13) . .
F287 C28' C25C 106(4) . .
F288 C28' C25C 112.7(15) . .
F289 C28' C25C 102.0(14) . .
C36C C31C C32C 115.4(6) . .
C36C C31C B1C 124.2(5) . .
C32C C31C B1C 120.1(6) . .
C33C C32C C31C 123.4(6) . .
C33C C32C H32C 118.3 . .
C31C C32C H32C 118.3 . .
C32C C33C C34C 119.6(6) . .
C32C C33C C37C 119.5(6) . .
C34C C33C C37C 120.9(6) . .
C35C C34C C33C 118.3(6) . .
C35C C34C H34C 120.9 . .
C33C C34C H34C 120.9 . .
C34C C35C C36C 121.4(6) . .
C34C C35C C38C 118.7(6) . .
C36C C35C C38C 119.9(6) . .
C35C C36C C31C 121.8(6) . .
C35C C36C H36C 119.1 . .
C31C C36C H36C 119.1 . .
F371 C37C F373 107.4(6) . .
F371 C37C F372 107.8(6) . .
F373 C37C F372 105.4(6) . .
F371 C37C F375 123.7(10) . .
F373 C37C F375 21.1(7) . .
F372 C37C F375 86.7(8) . .
F371 C37C F376 84.6(8) . .
F373 C37C F376 124.2(10) . .
F372 C37C F376 25.6(7) . .
F375 C37C F376 108.9(8) . .
F371 C37C F374 23.7(5) . .
F373 C37C F374 88.2(7) . .
F372 C37C F374 127.8(8) . .
F375 C37C F374 107.6(8) . .
F376 C37C F374 107.1(8) . .
F371 C37C C33C 111.3(7) . .
F373 C37C C33C 113.2(6) . .
F372 C37C C33C 111.3(6) . .
F375 C37C C33C 112.8(10) . .
F376 C37C C33C 111.8(11) . .
F374 C37C C33C 108.4(8) . .
F384 C38C F382 119.0(9) . .
F384 C38C F389 66.5(9) . .
F382 C38C F389 67.3(9) . .
F384 C38C F388 126.1(10) . .
F382 C38C F388 41.2(7) . .
F389 C38C F388 105.4(9) . .
F384 C38C F385 108.5(7) . .
F382 C38C F385 66.9(6) . .
F389 C38C F385 121.6(13) . .
F388 C38C F385 28.0(7) . .
F384 C38C F387 40.4(7) . .
F382 C38C F387 127.0(11) . .
F389 C38C F387 104.4(9) . .
F388 C38C F387 103.4(8) . .
F385 C38C F387 77.1(8) . .
F384 C38C F383 69.6(6) . .
F382 C38C F383 105.4(7) . .
F389 C38C F383 121.7(14) . .
F388 C38C F383 72.5(8) . .
F385 C38C F383 45.1(6) . .
F387 C38C F383 32.3(7) . .
F384 C38C F381 31.5(5) . .
F382 C38C F381 104.4(7) . .
F389 C38C F381 39.3(9) . .
F388 C38C F381 134.3(10) . .
F385 C38C F381 131.6(8) . .
F387 C38C F381 71.9(8) . .
F383 C38C F381 100.3(6) . .
F384 C38C F386 104.6(7) . .
F382 C38C F386 34.4(5) . .
F389 C38C F386 39.3(9) . .
F388 C38C F386 75.5(8) . .
F385 C38C F386 101.1(6) . .
F387 C38C F386 136.5(10) . .
F383 C38C F386 132.8(9) . .
F381 C38C F386 78.5(5) . .
F384 C38C C35C 117.8(7) . .
F382 C38C C35C 118.8(7) . .
F389 C38C C35C 119.6(13) . .
F388 C38C C35C 111.9(9) . .
F385 C38C C35C 113.4(7) . .
F387 C38C C35C 110.6(9) . .
F383 C38C C35C 114.0(8) . .
F381 C38C C35C 112.0(6) . .
F386 C38C C35C 109.8(6) . .
C42C C41C C46C 115.9(6) . .
C42C C41C B1C 124.7(6) . .
C46C C41C B1C 118.7(5) . .
C41C C42C C43C 122.0(7) . .
C41C C42C H42C 119.0 . .
C43C C42C H42C 119.0 . .
C44C C43C C42C 120.4(7) . .
C44C C43C C47' 116.7(8) . .
C42C C43C C47' 121.4(7) . .
C44C C43C C47C 122.5(7) . .
C42C C43C C47C 115.7(7) . .
C47' C43C C47C 25.3(6) . .
C43C C44C C45C 119.0(7) . .
C43C C44C H44C 120.5 . .
C45C C44C H44C 120.5 . .
C46C C45C C44C 119.9(6) . .
C46C C45C C48C 121.5(6) . .
C44C C45C C48C 118.6(6) . .
C45C C46C C41C 122.8(6) . .
C45C C46C H46C 118.6 . .
C41C C46C H46C 118.6 . .
F484 C48C F485 107.0(7) . .
F484 C48C F483 71.9(6) . .
F485 C48C F483 123.1(8) . .
F484 C48C F482 121.6(9) . .
F485 C48C F482 23.4(5) . .
F483 C48C F482 107.5(6) . .
F484 C48C F486 105.0(7) . .
F485 C48C F486 103.4(6) . .
F483 C48C F486 34.6(5) . .
F482 C48C F486 81.6(6) . .
F484 C48C F481 31.8(6) . .
F485 C48C F481 83.3(6) . .
F483 C48C F481 102.6(6) . .
F482 C48C F481 104.3(6) . .
F486 C48C F481 132.4(8) . .
F484 C48C C45C 116.5(8) . .
F485 C48C C45C 114.4(7) . .
F483 C48C C45C 115.8(6) . .
F482 C48C C45C 115.1(7) . .
F486 C48C C45C 109.3(7) . .
F481 C48C C45C 110.1(7) . .
F472 C47C F473 107.5(13) . .
F472 C47C F471 106.3(12) . .
F473 C47C F471 104.0(12) . .
F472 C47C C43C 110.8(12) . .
F473 C47C C43C 117.7(14) . .
F471 C47C C43C 109.8(13) . .
F474 C47' F476 106.5(12) . .
F474 C47' F475 108.3(12) . .
F476 C47' F475 106.1(12) . .
F474 C47' C43C 114.7(13) . .
F476 C47' C43C 118.3(14) . .
F475 C47' C43C 102.2(16) . .
Cl1D C1D C1D 72(4) 5_575 5_575
Cl1D C1D Cl2D 10(3) 5_575 5_575
C1D C1D Cl2D 65(4) 5_575 5_575
Cl1D C1D Cl2D 132(5) 5_575 .
C1D C1D Cl2D 61(3) 5_575 .
Cl2D C1D Cl2D 125(3) 5_575 .
Cl1D C1D Cl1D 121(4) 5_575 .
C1D C1D Cl1D 49(2) 5_575 .
Cl2D C1D Cl1D 113(4) 5_575 .
Cl2D C1D Cl1D 13(3) . .
C1D Cl1D C1D 59(4) 5_575 .
C1D Cl2D C1D 55(3) 5_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N2 2.109(5) .
Rh1 N2' 2.125(5) .
Rh1 C3B 2.136(6) .
Rh1 C5B 2.140(6) .
Rh1 C2B 2.149(6) .
Rh1 C4B 2.156(6) .
Rh1 C1B 2.162(6) .
Rh1 Cl1 2.3811(17) .
N1 C5 1.352(9) .
N1 N2 1.356(8) .
N1 C1A 1.450(10) .
N2 C3 1.327(9) .
C3 C4 1.390(11) .
C3 H3 0.9500 .
C4 C5 1.345(13) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C1A N1' 1.437(9) .
C1A H2A 0.9900 .
C1A H1A 0.9900 .
N1' C5' 1.352(9) .
N1' N2' 1.355(7) .
N2' C3' 1.309(9) .
C3' C4' 1.381(10) .
C3' H3' 0.9500 .
C4' C5' 1.365(12) .
C4' H4' 0.9500 .
C5' H5' 0.9500 .
C1B C2B 1.427(9) .
C1B C5B 1.443(9) .
C1B C6B 1.490(9) .
C2B C3B 1.437(9) .
C2B C7B 1.498(9) .
C3B C4B 1.426(9) .
C3B C8B 1.502(9) .
C4B C5B 1.438(9) .
C4B C9B 1.486(9) .
C5B C10B 1.502(9) .
C6B H6A1 0.9800 .
C6B H6A2 0.9800 .
C6B H6A3 0.9800 .
C7B H7A1 0.9800 .
C7B H7A2 0.9800 .
C7B H7A3 0.9800 .
C8B H8A1 0.9800 .
C8B H8A2 0.9800 .
C8B H8A3 0.9800 .
C9B H9A1 0.9800 .
C9B H9A2 0.9800 .
C9B H9A3 0.9800 .
C10B H10A 0.9800 .
C10B H10B 0.9800 .
C10B H10C 0.9800 .
B1C C11C 1.637(9) .
B1C C41C 1.638(9) .
B1C C21C 1.644(9) .
B1C C31C 1.644(9) .
C11C C12C 1.393(8) .
C11C C16C 1.414(9) .
C12C C13C 1.401(9) .
C12C H12C 0.9500 .
C13C C14C 1.376(9) .
C13C C17C 1.482(9) .
C14C C15C 1.385(9) .
C14C H14C 0.9500 .
C15C C16C 1.379(9) .
C15C C18C 1.493(9) .
C16C H16C 0.9500 .
C17C F172 1.325(7) .
C17C F176 1.336(12) .
C17C F171 1.348(7) .
C17C F173 1.351(7) .
C17C F175 1.366(12) .
C17C F178 1.375(11) .
C17C F174 1.376(12) .
C17C F177 1.397(11) .
C17C F179 1.400(11) .
C18C F181 1.321(9) .
C18C F182 1.334(8) .
C18C F183 1.335(9) .
C18C F188 1.346(15) .
C18C F187 1.348(14) .
C18C F186 1.351(9) .
C18C F185 1.354(9) .
C18C F189 1.391(14) .
C18C F184 1.417(9) .
C21C C26C 1.384(11) .
C21C C22C 1.406(11) .
C22C C23C 1.393(13) .
C22C H22C 0.9500 .
C23C C24C 1.402(18) .
C23C C27" 1.58(2) .
C23C C27C 1.60(2) .
C24C C25C 1.328(17) .
C24C H24C 0.9500 .
C25C C26C 1.402(11) .
C25C C28' 1.584(18) .
C25C C28C 1.603(16) .
C26C H26C 0.9500 .
C27C F273 1.333(12) .
C27C F272 1.343(12) .
C27C F271 1.353(12) .
C27" F274 1.300(13) .
C27" F276 1.300(13) .
C27" F275 1.301(13) .
C28C F282 1.364(11) .
C28C F281 1.364(12) .
C28C F283 1.386(12) .
C28' F287 1.253(16) .
C28' F288 1.252(16) .
C28' F289 1.252(16) .
C31C C36C 1.398(9) .
C31C C32C 1.399(9) .
C32C C33C 1.383(9) .
C32C H32C 0.9500 .
C33C C34C 1.399(10) .
C33C C37C 1.523(10) .
C34C C35C 1.374(10) .
C34C H34C 0.9500 .
C35C C36C 1.394(9) .
C35C C38C 1.483(10) .
C36C H36C 0.9500 .
C37C F371 1.299(7) .
C37C F373 1.321(8) .
C37C F372 1.324(7) .
C37C F375 1.357(13) .
C37C F376 1.365(13) .
C37C F374 1.380(11) .
C38C F384 1.308(9) .
C38C F382 1.316(9) .
C38C F389 1.345(14) .
C38C F388 1.349(13) .
C38C F385 1.353(9) .
C38C F387 1.366(13) .
C38C F383 1.368(9) .
C38C F381 1.382(8) .
C38C F386 1.402(9) .
C41C C42C 1.381(10) .
C41C C46C 1.408(9) .
C42C C43C 1.405(11) .
C42C H42C 0.9500 .
C43C C44C 1.375(11) .
C43C C47' 1.52(2) .
C43C C47C 1.59(2) .
C44C C45C 1.390(10) .
C44C H44C 0.9500 .
C45C C46C 1.375(9) .
C45C C48C 1.477(10) .
C46C H46C 0.9500 .
C48C F484 1.303(9) .
C48C F485 1.328(9) .
C48C F483 1.338(8) .
C48C F482 1.347(8) .
C48C F486 1.360(9) .
C48C F481 1.391(9) .
C47C F472 1.271(13) .
C47C F473 1.276(13) .
C47C F471 1.277(13) .
C47' F474 1.325(14) .
C47' F476 1.328(14) .
C47' F475 1.330(14) .
C1D Cl1D 1.41(7) 5_575
C1D C1D 1.60(11) 5_575
C1D Cl2D 1.71(8) 5_575
C1D Cl2D 1.780(11) .
C1D Cl1D 1.777(11) .
Cl1D C1D 1.41(7) 5_575
Cl2D C1D 1.71(8) 5_575
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
C5 N1 N2 C3 -1.3(8) . .
C1A N1 N2 C3 -173.8(6) . .
C5 N1 N2 Rh1 177.1(5) . .
C1A N1 N2 Rh1 4.6(8) . .
N2' Rh1 N2 C3 -149.4(7) . .
C3B Rh1 N2 C3 109.1(6) . .
C5B Rh1 N2 C3 37.4(7) . .
C2B Rh1 N2 C3 116.0(7) . .
C4B Rh1 N2 C3 73.4(7) . .
C1B Rh1 N2 C3 30.1(9) . .
Cl1 Rh1 N2 C3 -61.6(6) . .
N2' Rh1 N2 N1 32.6(5) . .
C3B Rh1 N2 N1 -68.9(5) . .
C5B Rh1 N2 N1 -140.6(5) . .
C2B Rh1 N2 N1 -62.0(7) . .
C4B Rh1 N2 N1 -104.6(5) . .
C1B Rh1 N2 N1 -147.9(5) . .
Cl1 Rh1 N2 N1 120.4(5) . .
N1 N2 C3 C4 1.5(8) . .
Rh1 N2 C3 C4 -176.7(5) . .
N2 C3 C4 C5 -1.2(10) . .
C3 C4 C5 N1 0.3(9) . .
N2 N1 C5 C4 0.6(9) . .
C1A N1 C5 C4 172.1(7) . .
C5 N1 C1A N1' 130.0(7) . .
N2 N1 C1A N1' -59.1(8) . .
N1 C1A N1' C5' -125.9(7) . .
N1 C1A N1' N2' 61.5(8) . .
C5' N1' N2' C3' 1.3(7) . .
C1A N1' N2' C3' 175.1(6) . .
C5' N1' N2' Rh1 177.5(4) . .
C1A N1' N2' Rh1 -8.6(8) . .
N2 Rh1 N2' C3' 144.5(6) . .
C3B Rh1 N2' C3' -104.1(6) . .
C5B Rh1 N2' C3' -56.4(10) . .
C2B Rh1 N2' C3' -64.7(6) . .
C4B Rh1 N2' C3' -125.0(6) . .
C1B Rh1 N2' C3' -35.2(7) . .
Cl1 Rh1 N2' C3' 55.4(6) . .
N2 Rh1 N2' N1' -30.7(5) . .
C3B Rh1 N2' N1' 80.7(5) . .
C5B Rh1 N2' N1' 128.5(7) . .
C2B Rh1 N2' N1' 120.1(5) . .
C4B Rh1 N2' N1' 59.8(6) . .
C1B Rh1 N2' N1' 149.7(5) . .
Cl1 Rh1 N2' N1' -119.8(5) . .
N1' N2' C3' C4' -0.9(8) . .
Rh1 N2' C3' C4' -176.6(5) . .
N2' C3' C4' C5' 0.2(8) . .
N2' N1' C5' C4' -1.1(8) . .
C1A N1' C5' C4' -174.3(7) . .
C3' C4' C5' N1' 0.6(8) . .
N2 Rh1 C1B C2B 129.2(5) . .
N2' Rh1 C1B C2B -51.5(4) . .
C3B Rh1 C1B C2B 37.4(4) . .
C5B Rh1 C1B C2B 118.4(5) . .
C4B Rh1 C1B C2B 80.3(4) . .
Cl1 Rh1 C1B C2B -139.9(4) . .
N2 Rh1 C1B C5B 10.8(7) . .
N2' Rh1 C1B C5B -169.9(3) . .
C3B Rh1 C1B C5B -81.0(4) . .
C2B Rh1 C1B C5B -118.4(5) . .
C4B Rh1 C1B C5B -38.1(4) . .
Cl1 Rh1 C1B C5B 101.7(4) . .
N2 Rh1 C1B C6B -108.6(7) . .
N2' Rh1 C1B C6B 70.7(7) . .
C3B Rh1 C1B C6B 159.6(7) . .
C5B Rh1 C1B C6B -119.4(8) . .
C2B Rh1 C1B C6B 122.2(8) . .
C4B Rh1 C1B C6B -157.5(7) . .
Cl1 Rh1 C1B C6B -17.7(6) . .
C5B C1B C2B C3B -0.3(7) . .
C6B C1B C2B C3B 177.2(6) . .
Rh1 C1B C2B C3B -60.1(4) . .
C5B C1B C2B C7B 179.8(6) . .
C6B C1B C2B C7B -2.7(11) . .
Rh1 C1B C2B C7B 120.0(6) . .
C5B C1B C2B Rh1 59.8(4) . .
C6B C1B C2B Rh1 -122.7(7) . .
N2 Rh1 C2B C1B -129.2(5) . .
N2' Rh1 C2B C1B 139.5(4) . .
C3B Rh1 C2B C1B -119.0(5) . .
C5B Rh1 C2B C1B -37.7(4) . .
C4B Rh1 C2B C1B -81.0(4) . .
Cl1 Rh1 C2B C1B 48.0(4) . .
N2 Rh1 C2B C3B -10.2(6) . .
N2' Rh1 C2B C3B -101.5(3) . .
C5B Rh1 C2B C3B 81.2(4) . .
C4B Rh1 C2B C3B 38.0(3) . .
C1B Rh1 C2B C3B 119.0(5) . .
Cl1 Rh1 C2B C3B 167.0(3) . .
N2 Rh1 C2B C7B 109.0(7) . .
N2' Rh1 C2B C7B 17.7(6) . .
C3B Rh1 C2B C7B 119.3(7) . .
C5B Rh1 C2B C7B -159.5(7) . .
C4B Rh1 C2B C7B 157.2(7) . .
C1B Rh1 C2B C7B -121.8(8) . .
Cl1 Rh1 C2B C7B -73.7(6) . .
C1B C2B C3B C4B -1.3(7) . .
C7B C2B C3B C4B 178.5(6) . .
Rh1 C2B C3B C4B -62.3(4) . .
C1B C2B C3B C8B -175.3(6) . .
C7B C2B C3B C8B 4.6(9) . .
Rh1 C2B C3B C8B 123.8(6) . .
C1B C2B C3B Rh1 60.9(4) . .
C7B C2B C3B Rh1 -119.2(6) . .
N2 Rh1 C3B C4B -68.1(4) . .
N2' Rh1 C3B C4B -157.3(3) . .
C5B Rh1 C3B C4B 37.1(3) . .
C2B Rh1 C3B C4B 117.2(5) . .
C1B Rh1 C3B C4B 80.3(4) . .
Cl1 Rh1 C3B C4B 87.1(5) . .
N2 Rh1 C3B C2B 174.7(3) . .
N2' Rh1 C3B C2B 85.5(4) . .
C5B Rh1 C3B C2B -80.1(4) . .
C4B Rh1 C3B C2B -117.2(5) . .
C1B Rh1 C3B C2B -36.9(3) . .
Cl1 Rh1 C3B C2B -30.1(6) . .
N2 Rh1 C3B C8B 54.6(7) . .
N2' Rh1 C3B C8B -34.6(6) . .
C5B Rh1 C3B C8B 159.8(7) . .
C2B Rh1 C3B C8B -120.1(8) . .
C4B Rh1 C3B C8B 122.7(8) . .
C1B Rh1 C3B C8B -157.0(7) . .
Cl1 Rh1 C3B C8B -150.1(5) . .
C2B C3B C4B C5B 2.5(7) . .
C8B C3B C4B C5B 176.3(6) . .
Rh1 C3B C4B C5B -59.5(4) . .
C2B C3B C4B C9B -177.1(6) . .
C8B C3B C4B C9B -3.3(10) . .
Rh1 C3B C4B C9B 121.0(6) . .
C2B C3B C4B Rh1 62.0(4) . .
C8B C3B C4B Rh1 -124.3(6) . .
N2 Rh1 C4B C3B 120.4(4) . .
N2' Rh1 C4B C3B 33.8(5) . .
C5B Rh1 C4B C3B -119.4(5) . .
C2B Rh1 C4B C3B -38.3(3) . .
C1B Rh1 C4B C3B -81.1(4) . .
Cl1 Rh1 C4B C3B -146.8(3) . .
N2 Rh1 C4B C5B -120.3(4) . .
N2' Rh1 C4B C5B 153.1(4) . .
C3B Rh1 C4B C5B 119.4(5) . .
C2B Rh1 C4B C5B 81.0(4) . .
C1B Rh1 C4B C5B 38.2(4) . .
Cl1 Rh1 C4B C5B -27.4(5) . .
N2 Rh1 C4B C9B 0.0(6) . .
N2' Rh1 C4B C9B -86.6(7) . .
C3B Rh1 C4B C9B -120.4(7) . .
C5B Rh1 C4B C9B 120.2(7) . .
C2B Rh1 C4B C9B -158.8(7) . .
C1B Rh1 C4B C9B 158.4(7) . .
Cl1 Rh1 C4B C9B 92.8(6) . .
C3B C4B C5B C1B -2.7(7) . .
C9B C4B C5B C1B 176.9(6) . .
Rh1 C4B C5B C1B -62.1(4) . .
C3B C4B C5B C10B -179.4(7) . .
C9B C4B C5B C10B 0.2(11) . .
Rh1 C4B C5B C10B 121.2(7) . .
C3B C4B C5B Rh1 59.5(4) . .
C9B C4B C5B Rh1 -121.0(6) . .
C2B C1B C5B C4B 1.8(7) . .
C6B C1B C5B C4B -175.7(6) . .
Rh1 C1B C5B C4B 62.0(4) . .
C2B C1B C5B C10B 178.6(7) . .
C6B C1B C5B C10B 1.1(11) . .
Rh1 C1B C5B C10B -121.2(7) . .
C2B C1B C5B Rh1 -60.2(4) . .
C6B C1B C5B Rh1 122.3(7) . .
N2 Rh1 C5B C4B 68.4(4) . .
N2' Rh1 C5B C4B -89.1(8) . .
C3B Rh1 C5B C4B -36.8(4) . .
C2B Rh1 C5B C4B -80.0(4) . .
C1B Rh1 C5B C4B -117.2(5) . .
Cl1 Rh1 C5B C4B 160.7(3) . .
N2 Rh1 C5B C1B -174.4(4) . .
N2' Rh1 C5B C1B 28.1(9) . .
C3B Rh1 C5B C1B 80.4(4) . .
C2B Rh1 C5B C1B 37.2(4) . .
C4B Rh1 C5B C1B 117.2(5) . .
Cl1 Rh1 C5B C1B -82.0(4) . .
N2 Rh1 C5B C10B -54.2(7) . .
N2' Rh1 C5B C10B 148.3(7) . .
C3B Rh1 C5B C10B -159.3(7) . .
C2B Rh1 C5B C10B 157.4(7) . .
C4B Rh1 C5B C10B -122.5(8) . .
C1B Rh1 C5B C10B 120.2(8) . .
Cl1 Rh1 C5B C10B 38.2(6) . .
C41C B1C C11C C12C 27.0(8) . .
C21C B1C C11C C12C 143.8(6) . .
C31C B1C C11C C12C -98.1(6) . .
C41C B1C C11C C16C -159.0(5) . .
C21C B1C C11C C16C -42.2(8) . .
C31C B1C C11C C16C 75.9(7) . .
C16C C11C C12C C13C 0.0(8) . .
B1C C11C C12C C13C 174.3(5) . .
C11C C12C C13C C14C -0.2(9) . .
C11C C12C C13C C17C 179.0(5) . .
C12C C13C C14C C15C 0.3(9) . .
C17C C13C C14C C15C -178.9(5) . .
C13C C14C C15C C16C -0.3(9) . .
C13C C14C C15C C18C 179.3(5) . .
C14C C15C C16C C11C 0.1(9) . .
C18C C15C C16C C11C -179.5(5) . .
C12C C11C C16C C15C 0.0(8) . .
B1C C11C C16C C15C -174.4(6) . .
C14C C13C C17C F172 87.3(7) . .
C12C C13C C17C F172 -91.9(7) . .
C14C C13C C17C F176 -115.8(9) . .
C12C C13C C17C F176 65.0(10) . .
C14C C13C C17C F171 -34.0(8) . .
C12C C13C C17C F171 146.8(7) . .
C14C C13C C17C F173 -152.3(6) . .
C12C C13C C17C F173 28.5(8) . .
C14C C13C C17C F175 121.1(9) . .
C12C C13C C17C F175 -58.1(10) . .
C14C C13C C17C F178 57.5(10) . .
C12C C13C C17C F178 -121.7(9) . .
C14C C13C C17C F174 5.5(10) . .
C12C C13C C17C F174 -173.7(9) . .
C14C C13C C17C F177 -63.8(9) . .
C12C C13C C17C F177 117.0(9) . .
C14C C13C C17C F179 179.7(8) . .
C12C C13C C17C F179 0.5(10) . .
C16C C15C C18C F181 -39.9(8) . .
C14C C15C C18C F181 140.5(7) . .
C16C C15C C18C F182 80.5(7) . .
C14C C15C C18C F182 -99.1(7) . .
C16C C15C C18C F183 -161.0(7) . .
C14C C15C C18C F183 19.4(9) . .
C16C C15C C18C F188 39.9(13) . .
C14C C15C C18C F188 -139.7(12) . .
C16C C15C C18C F187 -89.4(10) . .
C14C C15C C18C F187 91.0(10) . .
C16C C15C C18C F186 -129.7(7) . .
C14C C15C C18C F186 50.7(8) . .
C16C C15C C18C F185 104.6(8) . .
C14C C15C C18C F185 -75.0(8) . .
C16C C15C C18C F189 158.5(10) . .
C14C C15C C18C F189 -21.1(10) . .
C16C C15C C18C F184 -13.1(8) . .
C14C C15C C18C F184 167.3(6) . .
C11C B1C C21C C26C -25.6(9) . .
C41C B1C C21C C26C 95.8(7) . .
C31C B1C C21C C26C -139.5(7) . .
C11C B1C C21C C22C 160.3(6) . .
C41C B1C C21C C22C -78.3(7) . .
C31C B1C C21C C22C 46.3(8) . .
C26C C21C C22C C23C 0.6(12) . .
B1C C21C C22C C23C 175.1(8) . .
C21C C22C C23C C24C 1.6(15) . .
C21C C22C C23C C27" 170.9(11) . .
C21C C22C C23C C27C -177.4(8) . .
C22C C23C C24C C25C -3.3(18) . .
C27" C23C C24C C25C -174.8(11) . .
C27C C23C C24C C25C 175.4(11) . .
C23C C24C C25C C26C 2.9(17) . .
C23C C24C C25C C28' -166.8(12) . .
C23C C24C C25C C28C 175.1(10) . .
C22C C21C C26C C25C -1.0(11) . .
B1C C21C C26C C25C -175.2(7) . .
C24C C25C C26C C21C -0.8(14) . .
C28' C25C C26C C21C 166.7(12) . .
C28C C25C C26C C21C -173.9(7) . .
C22C C23C C27C F273 -176.1(9) . .
C24C C23C C27C F273 5.1(17) . .
C27" C23C C27C F273 -17.7(13) . .
C22C C23C C27C F272 63.5(12) . .
C24C C23C C27C F272 -115.4(14) . .
C27" C23C C27C F272 -138.1(18) . .
C22C C23C C27C F271 -57.9(12) . .
C24C C23C C27C F271 123.3(13) . .
C27" C23C C27C F271 100.6(17) . .
C22C C23C C27" F274 5.1(16) . .
C24C C23C C27" F274 175.6(11) . .
C27C C23C C27" F274 -22.3(13) . .
C22C C23C C27" F276 -116.4(14) . .
C24C C23C C27" F276 54.0(13) . .
C27C C23C C27" F276 -143.8(19) . .
C22C C23C C27" F275 121.0(13) . .
C24C C23C C27" F275 -68.6(12) . .
C27C C23C C27" F275 93.6(16) . .
C24C C25C C28C F282 -38.0(15) . .
C26C C25C C28C F282 134.8(9) . .
C28' C25C C28C F282 -88(2) . .
C24C C25C C28C F281 -172.0(12) . .
C26C C25C C28C F281 0.9(13) . .
C28' C25C C28C F281 138(2) . .
C24C C25C C28C F283 74.1(13) . .
C26C C25C C28C F283 -113.0(9) . .
C28' C25C C28C F283 24(2) . .
C24C C25C C28' F287 -67.9(13) . .
C26C C25C C28' F287 123.3(14) . .
C28C C25C C28' F287 71(2) . .
C24C C25C C28' F288 54.9(16) . .
C26C C25C C28' F288 -113.9(15) . .
C28C C25C C28' F288 -167(3) . .
C24C C25C C28' F289 174.9(12) . .
C26C C25C C28' F289 6.1(18) . .
C28C C25C C28' F289 -46.4(17) . .
C11C B1C C31C C36C 88.0(7) . .
C41C B1C C31C C36C -34.6(8) . .
C21C B1C C31C C36C -152.5(6) . .
C11C B1C C31C C32C -84.6(6) . .
C41C B1C C31C C32C 152.7(6) . .
C21C B1C C31C C32C 34.9(8) . .
C36C C31C C32C C33C -1.8(9) . .
B1C C31C C32C C33C 171.4(6) . .
C31C C32C C33C C34C 3.1(10) . .
C31C C32C C33C C37C -175.7(6) . .
C32C C33C C34C C35C -1.8(10) . .
C37C C33C C34C C35C 177.0(6) . .
C33C C34C C35C C36C -0.6(10) . .
C33C C34C C35C C38C 179.0(6) . .
C34C C35C C36C C31C 1.8(10) . .
C38C C35C C36C C31C -177.8(5) . .
C32C C31C C36C C35C -0.6(9) . .
B1C C31C C36C C35C -173.6(6) . .
C32C C33C C37C F371 -94.8(7) . .
C34C C33C C37C F371 86.4(7) . .
C32C C33C C37C F373 26.3(8) . .
C34C C33C C37C F373 -152.5(6) . .
C32C C33C C37C F372 144.9(6) . .
C34C C33C C37C F372 -33.9(8) . .
C32C C33C C37C F375 49.3(10) . .
C34C C33C C37C F375 -129.5(9) . .
C32C C33C C37C F376 172.5(8) . .
C34C C33C C37C F376 -6.3(10) . .
C32C C33C C37C F374 -69.8(8) . .
C34C C33C C37C F374 111.5(8) . .
C34C C35C C38C F384 98.7(9) . .
C36C C35C C38C F384 -81.7(9) . .
C34C C35C C38C F382 -105.1(9) . .
C36C C35C C38C F382 74.5(9) . .
C34C C35C C38C F389 176.1(12) . .
C36C C35C C38C F389 -4.3(13) . .
C34C C35C C38C F388 -60.0(11) . .
C36C C35C C38C F388 119.7(10) . .
C34C C35C C38C F385 -29.6(9) . .
C36C C35C C38C F385 150.0(8) . .
C34C C35C C38C F387 54.8(11) . .
C36C C35C C38C F387 -125.6(10) . .
C34C C35C C38C F383 20.0(9) . .
C36C C35C C38C F383 -160.4(8) . .
C34C C35C C38C F381 133.0(7) . .
C36C C35C C38C F381 -47.4(8) . .
C34C C35C C38C F386 -141.8(7) . .
C36C C35C C38C F386 37.8(8) . .
C11C B1C C41C C42C -142.1(7) . .
C21C B1C C41C C42C 96.6(8) . .
C31C B1C C41C C42C -24.3(9) . .
C11C B1C C41C C46C 47.6(8) . .
C21C B1C C41C C46C -73.7(7) . .
C31C B1C C41C C46C 165.4(5) . .
C46C C41C C42C C43C -1.1(11) . .
B1C C41C C42C C43C -171.6(8) . .
C41C C42C C43C C44C 0.1(15) . .
C41C C42C C43C C47' 165.5(9) . .
C41C C42C C43C C47C -166.4(8) . .
C42C C43C C44C C45C 0.9(15) . .
C47' C43C C44C C45C -165.1(9) . .
C47C C43C C44C C45C 166.5(9) . .
C43C C44C C45C C46C -0.9(13) . .
C43C C44C C45C C48C 176.8(8) . .
C44C C45C C46C C41C -0.1(11) . .
C48C C45C C46C C41C -177.8(6) . .
C42C C41C C46C C45C 1.1(10) . .
B1C C41C C46C C45C 172.2(6) . .
C46C C45C C48C F484 74.4(9) . .
C44C C45C C48C F484 -103.3(9) . .
C46C C45C C48C F485 -159.7(7) . .
C44C C45C C48C F485 22.6(10) . .
C46C C45C C48C F483 -7.4(10) . .
C44C C45C C48C F483 174.9(7) . .
C46C C45C C48C F482 -133.9(7) . .
C44C C45C C48C F482 48.4(10) . .
C46C C45C C48C F486 -44.3(9) . .
C44C C45C C48C F486 138.0(8) . .
C46C C45C C48C F481 108.5(8) . .
C44C C45C C48C F481 -69.2(9) . .
C44C C43C C47C F472 19.5(14) . .
C42C C43C C47C F472 -174.3(9) . .
C47' C43C C47C F472 -64.7(14) . .
C44C C43C C47C F473 -104.7(12) . .
C42C C43C C47C F473 61.5(12) . .
C47' C43C C47C F473 171.1(18) . .
C44C C43C C47C F471 136.7(10) . .
C42C C43C C47C F471 -57.1(11) . .
C47' C43C C47C F471 52.5(14) . .
C44C C43C C47' F474 145.4(10) . .
C42C C43C C47' F474 -20.4(15) . .
C47C C43C C47' F474 -104.5(17) . .
C44C C43C C47' F476 18.4(15) . .
C42C C43C C47' F476 -147.5(10) . .
C47C C43C C47' F476 128.5(18) . .
C44C C43C C47' F475 -97.6(11) . .
C42C C43C C47' F475 96.5(12) . .
C47C C43C C47' F475 12.4(13) . .
Cl1D C1D Cl1D C1D -0.002(10) 5_575 5_575
Cl2D C1D Cl1D C1D -8(5) 5_575 5_575
Cl2D C1D Cl1D C1D 149(18) . 5_575
Cl1D C1D Cl2D C1D 10(6) 5_575 5_575
Cl2D C1D Cl2D C1D -0.001(11) 5_575 5_575
Cl1D C1D Cl2D C1D -26(15) . 5_575
