#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007195.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_7007195
loop_
_publ_author_name
'Bera, Jitendra K.'
'Schelter, Eric J.'
'Patra, Sanjib K.'
'Bacsa, John'
'Dunbar, Kim R.'
_publ_section_title
;
 Syntheses and reactivity studies of solvated dirhenium acetonitrile
 complexes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4011
_journal_page_last               4019
_journal_paper_doi               10.1039/b601463a
_journal_year                    2006
_chemical_formula_moiety
'C20 H30 N10 Re2 4(C32 H12 F24 B) 4(C2 H2 Cl2) (C2 H3 N)'
_chemical_formula_sum            'C154 H89 B4 Cl8 F96 N11 Re2'
_chemical_formula_weight         4616.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.4150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2103(9)
_cell_length_b                   18.9154(9)
_cell_length_c                   51.481(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.704
_cell_measurement_theta_min      2.154
_cell_volume                     17621.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.1184
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            152223
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.7783
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9040
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.558
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2482
_refine_ls_number_reflns         42904
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0922P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                22507
_reflns_number_total             42904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601463a.txt
_cod_data_source_block           compound1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        17621.8(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7007195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C8D C -0.0250(6) 0.5072(10) 0.1956(4) 0.048(4) Uani 0.42 1 d PD A -1
F1D F -0.0581(7) 0.5648(7) 0.1855(3) 0.0584(14) Uani 0.42 1 d PD A -1
F2D F -0.0698(6) 0.4917(7) 0.2146(2) 0.0584(14) Uani 0.42 1 d PD A -1
F3D F -0.0291(10) 0.4500(8) 0.1812(3) 0.0584(14) Uani 0.42 1 d PD A -1
C8E C -0.0158(5) 0.5068(8) 0.1884(3) 0.048(4) Uani 0.58 1 d PD A -2
F1E F -0.0365(7) 0.4370(6) 0.1889(2) 0.0584(14) Uani 0.58 1 d PD A -2
F2E F -0.0182(4) 0.5228(5) 0.16330(18) 0.0584(14) Uani 0.58 1 d PD A -2
F3E F -0.0756(5) 0.5405(5) 0.19672(19) 0.0584(14) Uani 0.58 1 d PD A -2
C15C C 0.0958(10) 0.4102(13) 0.4985(4) 0.052(3) Uani 0.50 1 d PD B -3
F7C F 0.0654(7) 0.4640(8) 0.4836(3) 0.0717(16) Uani 0.50 1 d PD B -3
F8C F 0.0606(7) 0.4107(6) 0.5202(2) 0.0717(16) Uani 0.50 1 d PD B -3
F9C F 0.1642(6) 0.4314(6) 0.5058(3) 0.0717(16) Uani 0.50 1 d PD B -3
C15E C 0.0889(10) 0.4087(13) 0.4995(4) 0.052(3) Uani 0.50 1 d PD B -4
F7E F 0.0962(7) 0.4617(8) 0.4827(3) 0.0717(16) Uani 0.50 1 d PD B -4
F8E F 0.0252(6) 0.4228(6) 0.5101(3) 0.0717(16) Uani 0.50 1 d PD B -4
F9E F 0.1412(7) 0.4175(6) 0.5193(2) 0.0717(16) Uani 0.50 1 d PD B -4
C22D C 0.3724(11) 0.6350(7) 0.1681(3) 0.046(2) Uani 0.49 1 d PD C -5
F13D F 0.3627(7) 0.6055(6) 0.1440(2) 0.0676(17) Uani 0.49 1 d PD C -5
F14D F 0.4301(7) 0.6770(7) 0.1683(3) 0.0676(17) Uani 0.49 1 d PD C -5
F15D F 0.3145(6) 0.6744(6) 0.1707(3) 0.0676(17) Uani 0.49 1 d PD C -5
C31A C -0.4853(7) 0.3617(9) 0.3110(3) 0.042(3) Uani 0.50 1 d PD D -7
F19A F -0.5202(7) 0.2998(6) 0.3137(3) 0.0556(14) Uani 0.50 1 d PD D -7
F20A F -0.5355(5) 0.4076(5) 0.3008(2) 0.0556(14) Uani 0.50 1 d PD D -7
F21A F -0.4640(5) 0.3857(6) 0.3356(2) 0.0556(14) Uani 0.50 1 d PD D -7
C31E C -0.4755(8) 0.3600(9) 0.3151(3) 0.042(3) Uani 0.50 1 d PD D -8
F19E F -0.5322(7) 0.3147(6) 0.3112(3) 0.0556(14) Uani 0.50 1 d PD D -8
F20E F -0.5021(5) 0.4252(5) 0.3174(2) 0.0556(14) Uani 0.50 1 d PD D -8
F21E F -0.4479(5) 0.3452(6) 0.3404(2) 0.0556(14) Uani 0.50 1 d PD D -8
C31B C 0.6862(13) 0.8816(18) 0.5803(5) 0.048(2) Uani 0.50 1 d PD E -9
F19B F 0.6286(7) 0.9029(6) 0.5925(2) 0.0725(18) Uani 0.50 1 d PD E -9
F20B F 0.6955(8) 0.9333(9) 0.5632(3) 0.0725(18) Uani 0.50 1 d PD E -9
F21B F 0.7441(7) 0.8834(6) 0.5989(2) 0.0725(18) Uani 0.50 1 d PD E -9
C31F C 0.6876(16) 0.883(2) 0.5794(6) 0.048(2) Uani 0.50 1 d P E -10
F19F F 0.6205(8) 0.9257(6) 0.5809(3) 0.0725(18) Uani 0.50 1 d P E -10
F20F F 0.7220(9) 0.9303(9) 0.5676(3) 0.0725(18) Uani 0.50 1 d P E -10
F21F F 0.7074(8) 0.8833(7) 0.6053(3) 0.0725(18) Uani 0.50 1 d P E -10
C31C C 0.1368(4) 0.1895(5) 0.35691(16) 0.047(2) Uani 1 1 d D . .
F19C F 0.2089(3) 0.2066(3) 0.35968(11) 0.0627(9) Uani 1 1 d D . .
F20C F 0.1330(3) 0.1237(3) 0.36532(11) 0.0627(9) Uani 1 1 d D . .
F21C F 0.1180(3) 0.1876(3) 0.33077(11) 0.0627(9) Uani 1 1 d D . .
C23A C -0.1543(9) 0.5504(11) 0.3786(3) 0.044(4) Uani 0.50 1 d PD F -14
F13A F -0.1360(15) 0.4842(8) 0.3858(8) 0.0623(13) Uani 0.50 1 d PD F -14
F14A F -0.0904(6) 0.5845(6) 0.3776(2) 0.0623(13) Uani 0.50 1 d PD F -14
F15A F -0.1836(6) 0.5805(6) 0.3991(2) 0.0623(13) Uani 0.50 1 d PD F -14
C23E C -0.1728(10) 0.5449(11) 0.3821(3) 0.044(4) Uani 0.50 1 d PD F -15
F13E F -0.1292(15) 0.4884(8) 0.3866(8) 0.0623(13) Uani 0.50 1 d PD F -15
F14E F -0.2170(6) 0.5424(6) 0.4016(2) 0.0623(13) Uani 0.50 1 d PD F -15
F15E F -0.1305(6) 0.6022(6) 0.3882(2) 0.0623(13) Uani 0.50 1 d PD F -15
Re1 Re 0.286861(15) 0.738593(15) 0.351999(6) 0.02564(8) Uani 1 1 d . . .
N1 N 0.3816(3) 0.7996(3) 0.33162(12) 0.0229(13) Uani 1 1 d . . .
C1 C 0.4358(5) 0.8239(5) 0.32530(18) 0.044(2) Uani 1 1 d . . .
Re2 Re 0.202471(16) 0.680819(15) 0.373187(6) 0.02731(8) Uani 1 1 d . . .
N2 N 0.3770(3) 0.7177(3) 0.37870(13) 0.0316(15) Uani 1 1 d . . .
C2 C 0.5030(5) 0.8531(5) 0.3167(2) 0.063(3) Uani 1 1 d . . .
H2A H 0.5060 0.8397 0.2985 0.095 Uiso 1 1 calc R . .
H2B H 0.5460 0.8345 0.3277 0.095 Uiso 1 1 calc R . .
H2C H 0.5021 0.9048 0.3181 0.095 Uiso 1 1 calc R . .
N3 N 0.2169(3) 0.7761(3) 0.32077(13) 0.0282(14) Uani 1 1 d . . .
C3 C 0.4303(4) 0.7110(4) 0.39176(17) 0.0384(19) Uani 1 1 d . . .
N4 N 0.2765(3) 0.8351(3) 0.36915(12) 0.0312(14) Uani 1 1 d . . .
C4 C 0.5005(5) 0.7011(5) 0.40818(18) 0.053(2) Uani 1 1 d . . .
H4A H 0.5019 0.7318 0.4236 0.079 Uiso 1 1 calc R . .
H4B H 0.5414 0.7133 0.3982 0.079 Uiso 1 1 calc R . .
H4C H 0.5052 0.6516 0.4138 0.079 Uiso 1 1 calc R . .
N5 N 0.3195(3) 0.6570(3) 0.32941(12) 0.0275(13) Uani 1 1 d . . .
C5 C 0.1825(4) 0.8028(4) 0.30392(16) 0.0288(17) Uani 1 1 d . . .
N6 N 0.1178(3) 0.6227(3) 0.39789(13) 0.0298(15) Uani 1 1 d . . .
C6 C 0.1386(4) 0.8382(4) 0.28231(16) 0.0365(19) Uani 1 1 d . . .
H6A H 0.1510 0.8887 0.2825 0.055 Uiso 1 1 calc R . .
H6B H 0.0860 0.8324 0.2841 0.055 Uiso 1 1 calc R . .
H6C H 0.1495 0.8174 0.2657 0.055 Uiso 1 1 calc R . .
N7 N 0.2629(4) 0.5883(3) 0.37879(12) 0.0335(15) Uani 1 1 d . . .
C7 C 0.2762(4) 0.8913(4) 0.37688(16) 0.0355(18) Uani 1 1 d . . .
N8 N 0.1252(4) 0.7617(3) 0.37167(13) 0.0342(15) Uani 1 1 d . . .
C8 C 0.2752(6) 0.9629(4) 0.38732(17) 0.051(2) Uani 1 1 d . . .
H8A H 0.2990 0.9632 0.4054 0.076 Uiso 1 1 calc R . .
H8B H 0.2240 0.9790 0.3870 0.076 Uiso 1 1 calc R . .
H8C H 0.3021 0.9946 0.3766 0.076 Uiso 1 1 calc R . .
N9 N 0.2418(3) 0.7145(3) 0.41001(13) 0.0323(15) Uani 1 1 d . . .
C9 C 0.3464(4) 0.6186(4) 0.31680(16) 0.0325(18) Uani 1 1 d . . .
N10 N 0.1412(3) 0.6343(3) 0.34184(13) 0.0308(14) Uani 1 1 d . . .
C10 C 0.3833(5) 0.5711(4) 0.29954(17) 0.043(2) Uani 1 1 d . . .
H10A H 0.4172 0.5986 0.2900 0.065 Uiso 1 1 calc R . .
H10B H 0.3461 0.5483 0.2871 0.065 Uiso 1 1 calc R . .
H10C H 0.4111 0.5349 0.3101 0.065 Uiso 1 1 calc R . .
C11 C 0.0856(6) 0.5971(6) 0.4140(2) 0.064(3) Uani 1 1 d . . .
C12 C 0.0432(9) 0.5628(8) 0.4330(3) 0.115(6) Uani 1 1 d . . .
H12A H 0.0469 0.5907 0.4491 0.173 Uiso 1 1 calc R . .
H12B H 0.0629 0.5153 0.4368 0.173 Uiso 1 1 calc R . .
H12C H -0.0088 0.5593 0.4257 0.173 Uiso 1 1 calc R . .
C13 C 0.2976(4) 0.5383(4) 0.38132(15) 0.0330(18) Uani 1 1 d . . .
C14 C 0.3432(4) 0.4755(4) 0.38462(16) 0.0386(19) Uani 1 1 d . . .
H14A H 0.3799 0.4764 0.3721 0.058 Uiso 1 1 calc R . .
H14B H 0.3120 0.4334 0.3815 0.058 Uiso 1 1 calc R . .
H14C H 0.3684 0.4742 0.4024 0.058 Uiso 1 1 calc R . .
C15 C 0.0801(5) 0.8028(4) 0.37123(16) 0.0364(19) Uani 1 1 d . . .
C16 C 0.0233(4) 0.8573(4) 0.37065(18) 0.045(2) Uani 1 1 d . . .
H16A H 0.0460 0.9023 0.3765 0.067 Uiso 1 1 calc R . .
H16B H -0.0134 0.8437 0.3823 0.067 Uiso 1 1 calc R . .
H16C H -0.0010 0.8624 0.3528 0.067 Uiso 1 1 calc R . .
C17 C 0.2557(4) 0.7280(4) 0.43167(17) 0.0346(18) Uani 1 1 d . . .
C18 C 0.2703(6) 0.7453(5) 0.45900(18) 0.061(3) Uani 1 1 d . . .
H18A H 0.2489 0.7915 0.4622 0.091 Uiso 1 1 calc R . .
H18B H 0.3238 0.7467 0.4640 0.091 Uiso 1 1 calc R . .
H18C H 0.2482 0.7092 0.4694 0.091 Uiso 1 1 calc R . .
C19 C 0.1002(4) 0.6071(4) 0.32676(14) 0.0273(16) Uani 1 1 d . . .
C20 C 0.0488(5) 0.5725(4) 0.30643(17) 0.045(2) Uani 1 1 d . . .
H20A H 0.0271 0.6082 0.2941 0.067 Uiso 1 1 calc R . .
H20B H 0.0094 0.5489 0.3146 0.067 Uiso 1 1 calc R . .
H20C H 0.0757 0.5376 0.2971 0.067 Uiso 1 1 calc R . .
F1A F -0.0640(2) 0.6565(2) 0.25991(9) 0.0392(11) Uani 1 1 d . . .
C1A C -0.2270(3) 0.5006(3) 0.26024(13) 0.0200(14) Uani 1 1 d . . .
B1A B -0.2326(4) 0.4518(4) 0.28638(15) 0.0197(16) Uani 1 1 d . . .
F2A F -0.1059(3) 0.6930(2) 0.22222(9) 0.0505(13) Uani 1 1 d . . .
C2A C -0.1818(3) 0.5608(3) 0.26184(14) 0.0226(15) Uani 1 1 d . . .
H2A1 H -0.1555 0.5731 0.2782 0.027 Uiso 1 1 calc R . .
F3A F -0.1607(2) 0.7205(2) 0.25556(10) 0.0405(12) Uani 1 1 d . . .
C3A C -0.1743(3) 0.6026(3) 0.24057(14) 0.0214(14) Uani 1 1 d . . .
F4A F -0.2966(3) 0.5587(3) 0.17021(9) 0.0574(15) Uani 1 1 d . . .
C4A C -0.2111(4) 0.5881(4) 0.21632(15) 0.0274(16) Uani 1 1 d . . .
H4A1 H -0.2060 0.6177 0.2017 0.033 Uiso 1 1 calc R . .
F5A F -0.3638(3) 0.4876(4) 0.18933(11) 0.084(2) Uani 1 1 d . . .
C5A C -0.2560(4) 0.5287(4) 0.21398(14) 0.0238(15) Uani 1 1 d . . .
F6A F -0.2630(4) 0.4529(3) 0.17780(11) 0.0739(18) Uani 1 1 d . . .
C6A C -0.2639(3) 0.4862(3) 0.23589(14) 0.0228(15) Uani 1 1 d . . .
H6A1 H -0.2958 0.4463 0.2339 0.027 Uiso 1 1 calc R . .
F7A F 0.0464(3) 0.4452(2) 0.26567(10) 0.0476(13) Uani 1 1 d . . .
C7A C -0.1277(4) 0.6677(4) 0.24418(14) 0.0260(16) Uani 1 1 d . . .
F8A F 0.0314(3) 0.3449(3) 0.24713(10) 0.0582(15) Uani 1 1 d . . .
C8A C -0.2948(5) 0.5085(4) 0.18802(16) 0.039(2) Uani 1 1 d . . .
F9A F 0.0951(2) 0.3533(3) 0.28408(11) 0.0577(15) Uani 1 1 d . . .
C9A C -0.1588(3) 0.4010(3) 0.29155(13) 0.0220(14) Uani 1 1 d . . .
F10A F -0.0492(2) 0.1853(2) 0.32758(10) 0.0494(13) Uani 1 1 d . . .
C10A C -0.0936(3) 0.4118(4) 0.28032(14) 0.0225(15) Uani 1 1 d . . .
H10D H -0.0897 0.4528 0.2699 0.027 Uiso 1 1 calc R . .
F11A F -0.1653(2) 0.1869(2) 0.31601(10) 0.0452(12) Uani 1 1 d . . .
C11A C -0.0333(4) 0.3650(4) 0.28366(14) 0.0247(15) Uani 1 1 d . . .
F12A F -0.1210(4) 0.2415(3) 0.35031(10) 0.0653(17) Uani 1 1 d . . .
C12A C -0.0383(4) 0.3042(4) 0.29844(14) 0.0254(16) Uani 1 1 d . . .
H12D H 0.0013 0.2712 0.3004 0.030 Uiso 1 1 calc R . .
C13A C -0.1012(4) 0.2925(4) 0.31025(13) 0.0220(14) Uani 1 1 d . . .
C14A C -0.1594(4) 0.3396(4) 0.30668(14) 0.0249(15) Uani 1 1 d . . .
H14D H -0.2023 0.3298 0.3150 0.030 Uiso 1 1 calc R . .
C15A C 0.0340(4) 0.3772(4) 0.27036(15) 0.0288(17) Uani 1 1 d . . .
F16A F -0.3424(3) 0.7200(2) 0.31103(11) 0.0536(14) Uani 1 1 d . . .
C16A C -0.1089(4) 0.2267(4) 0.32594(14) 0.0305(17) Uani 1 1 d . . .
F17A F -0.3906(3) 0.6837(3) 0.34463(10) 0.0561(14) Uani 1 1 d . . .
C17A C -0.2395(4) 0.5069(3) 0.31066(13) 0.0213(14) Uani 1 1 d . . .
F18A F -0.4243(3) 0.6385(3) 0.30718(11) 0.0559(15) Uani 1 1 d . . .
C18A C -0.1973(4) 0.5043(4) 0.33469(14) 0.0259(16) Uani 1 1 d . F .
H18D H -0.1595 0.4697 0.3377 0.031 Uiso 1 1 calc R . .
C19A C -0.2092(4) 0.5521(4) 0.35470(15) 0.0361(19) Uani 1 1 d D . .
C20A C -0.2627(4) 0.6044(4) 0.35124(16) 0.0344(18) Uani 1 1 d . F .
H20D H -0.2696 0.6369 0.3648 0.041 Uiso 1 1 calc R . .
C21A C -0.3056(4) 0.6076(3) 0.32737(14) 0.0252(15) Uani 1 1 d . . .
F22A F -0.4332(2) 0.2282(3) 0.22937(10) 0.0550(14) Uani 1 1 d . . .
C22A C -0.2942(4) 0.5599(3) 0.30733(14) 0.0232(15) Uani 1 1 d . F .
H22A H -0.3242 0.5635 0.2911 0.028 Uiso 1 1 calc R . .
F23A F -0.3499(3) 0.1730(2) 0.25423(10) 0.0520(13) Uani 1 1 d . . .
F24A F -0.3189(2) 0.2448(2) 0.22525(8) 0.0356(10) Uani 1 1 d . . .
C24A C -0.3653(4) 0.6606(4) 0.32252(16) 0.0326(18) Uani 1 1 d . F .
C25A C -0.3035(3) 0.3983(3) 0.28352(13) 0.0221(14) Uani 1 1 d . . .
C26A C -0.3624(3) 0.4019(4) 0.29829(14) 0.0259(15) Uani 1 1 d . D .
H26A H -0.3633 0.4390 0.3107 0.031 Uiso 1 1 calc R . .
C27A C -0.4205(4) 0.3537(4) 0.29572(15) 0.0283(16) Uani 1 1 d D . .
C28A C -0.4221(4) 0.2995(4) 0.27822(14) 0.0263(16) Uani 1 1 d . D .
H28A H -0.4613 0.2661 0.2768 0.032 Uiso 1 1 calc R . .
C29A C -0.3649(4) 0.2943(4) 0.26245(14) 0.0244(15) Uani 1 1 d . . .
C30A C -0.3075(4) 0.3425(3) 0.26540(14) 0.0246(15) Uani 1 1 d . D .
H30A H -0.2687 0.3377 0.2546 0.030 Uiso 1 1 calc R . .
C32A C -0.3669(4) 0.2363(4) 0.24302(16) 0.0322(17) Uani 1 1 d . D .
F1B F 0.6829(3) 0.9514(2) 0.47410(12) 0.0611(15) Uani 1 1 d . . .
C1B C 0.5739(4) 0.7571(4) 0.48526(13) 0.0229(14) Uani 1 1 d . . .
B1B B 0.5303(4) 0.7396(4) 0.51101(16) 0.0230(16) Uani 1 1 d . . .
F2B F 0.5829(3) 0.9564(3) 0.45022(12) 0.0628(16) Uani 1 1 d . . .
C2B C 0.5880(4) 0.8267(4) 0.47835(14) 0.0282(16) Uani 1 1 d . . .
H2B1 H 0.5660 0.8641 0.4871 0.034 Uiso 1 1 calc R . .
F3B F 0.6828(4) 0.9304(3) 0.43400(13) 0.097(3) Uani 1 1 d . . .
C3B C 0.6326(4) 0.8431(4) 0.45933(14) 0.0264(16) Uani 1 1 d . . .
F4B F 0.7665(2) 0.6848(2) 0.43641(10) 0.0441(12) Uani 1 1 d . . .
C4B C 0.6693(4) 0.7908(4) 0.44712(14) 0.0275(16) Uani 1 1 d . . .
H4B1 H 0.7012 0.8022 0.4343 0.033 Uiso 1 1 calc R . .
F5B F 0.6622(2) 0.6421(2) 0.41871(9) 0.0393(11) Uani 1 1 d . . .
C5B C 0.6580(4) 0.7210(3) 0.45424(14) 0.0240(15) Uani 1 1 d . . .
F6B F 0.7093(2) 0.6061(2) 0.45657(9) 0.0385(11) Uani 1 1 d . . .
C6B C 0.6112(4) 0.7049(4) 0.47256(14) 0.0243(15) Uani 1 1 d . . .
H6B1 H 0.6040 0.6566 0.4768 0.029 Uiso 1 1 calc R . .
F7B F 0.3798(3) 0.5941(2) 0.43878(9) 0.0429(12) Uani 1 1 d . . .
C7B C 0.6450(5) 0.9191(4) 0.45398(17) 0.0373(19) Uani 1 1 d . . .
F8B F 0.3702(3) 0.4886(2) 0.45368(9) 0.0399(11) Uani 1 1 d . . .
C8B C 0.6989(4) 0.6641(4) 0.44168(15) 0.0290(17) Uani 1 1 d . . .
F9B F 0.2898(2) 0.5680(3) 0.46097(10) 0.0498(13) Uani 1 1 d . . .
C9B C 0.4898(4) 0.6624(3) 0.50879(14) 0.0226(15) Uani 1 1 d . . .
F10B F 0.4507(2) 0.4447(2) 0.55017(8) 0.0339(10) Uani 1 1 d . . .
C10B C 0.4499(3) 0.6397(3) 0.48557(14) 0.0231(15) Uani 1 1 d . . .
H10E H 0.4507 0.6671 0.4702 0.028 Uiso 1 1 calc R . .
F11B F 0.3766(2) 0.5213(2) 0.56340(9) 0.0432(12) Uani 1 1 d . . .
C11B C 0.4087(4) 0.5772(3) 0.48460(14) 0.0218(14) Uani 1 1 d . . .
F12B F 0.4927(3) 0.5317(2) 0.57366(9) 0.0436(12) Uani 1 1 d . . .
C12B C 0.4067(4) 0.5353(3) 0.50643(14) 0.0242(15) Uani 1 1 d . . .
H12E H 0.3786 0.4928 0.5055 0.029 Uiso 1 1 calc R . .
F13B F 0.3600(14) 0.7895(10) 0.5826(5) 0.0619(17) Uani 0.50 1 d PD G -17
C13B C 0.4462(3) 0.5562(3) 0.52963(14) 0.0214(15) Uani 1 1 d . . .
F14B F 0.3474(7) 0.9107(6) 0.5779(2) 0.0619(17) Uani 0.50 1 d PD G -17
C14B C 0.4867(4) 0.6192(3) 0.53069(13) 0.0229(15) Uani 1 1 d . . .
H14E H 0.5129 0.6331 0.5469 0.027 Uiso 1 1 calc R . .
F15B F 0.2684(8) 0.8309(6) 0.5652(3) 0.0619(17) Uani 0.50 1 d PD G -17
C15B C 0.3632(4) 0.5574(4) 0.46008(15) 0.0296(17) Uani 1 1 d . . .
F16B F 0.3401(3) 0.9022(3) 0.45314(11) 0.0728(18) Uani 1 1 d . . .
C16B C 0.4418(4) 0.5147(4) 0.55387(15) 0.0259(16) Uani 1 1 d . . .
F17B F 0.3865(4) 0.9890(3) 0.47621(14) 0.087(2) Uani 1 1 d . . .
C17B C 0.4628(4) 0.7943(3) 0.51449(15) 0.0264(16) Uani 1 1 d . . .
F18B F 0.2752(3) 0.9559(3) 0.47870(11) 0.0670(16) Uani 1 1 d . . .
C18B C 0.4326(4) 0.7976(4) 0.53827(15) 0.0291(17) Uani 1 1 d . . .
H18E H 0.4529 0.7686 0.5523 0.035 Uiso 1 1 calc R . .
C19B C 0.3734(4) 0.8422(4) 0.54205(16) 0.0333(18) Uani 1 1 d D . .
C20B C 0.3416(4) 0.8851(4) 0.52176(18) 0.040(2) Uani 1 1 d . . .
H20E H 0.3013 0.9153 0.5242 0.047 Uiso 1 1 calc R . .
C21B C 0.3704(4) 0.8824(4) 0.49826(17) 0.0338(18) Uani 1 1 d . . .
C22B C 0.4287(4) 0.8367(4) 0.49447(16) 0.0314(17) Uani 1 1 d . . .
H22B H 0.4457 0.8346 0.4777 0.038 Uiso 1 1 calc R . .
C23B C 0.3417(11) 0.8449(10) 0.5676(3) 0.048(3) Uani 0.50 1 d PD G -17
C24B C 0.3419(5) 0.9318(5) 0.4767(2) 0.050(2) Uani 1 1 d . G .
C25B C 0.5961(4) 0.7439(4) 0.53506(14) 0.0269(16) Uani 1 1 d . . .
C26B C 0.6106(4) 0.8060(4) 0.54910(14) 0.0303(17) Uani 1 1 d . E .
H26B H 0.5770 0.8444 0.5462 0.036 Uiso 1 1 calc R . .
C27B C 0.6734(4) 0.8140(4) 0.56751(15) 0.0342(18) Uani 1 1 d . . .
C28B C 0.7244(4) 0.7592(4) 0.57213(16) 0.0385(19) Uani 1 1 d . E .
H28B H 0.7667 0.7641 0.5845 0.046 Uiso 1 1 calc R . .
C29B C 0.7111(4) 0.6973(4) 0.55798(15) 0.0309(17) Uani 1 1 d . . .
C30B C 0.6485(4) 0.6904(4) 0.53996(15) 0.0291(16) Uani 1 1 d . E .
H30B H 0.6412 0.6473 0.5306 0.035 Uiso 1 1 calc R . .
C32B C 0.7641(4) 0.6395(4) 0.56279(18) 0.041(2) Uani 1 1 d . E .
F24B F 0.7685(3) 0.5970(3) 0.54094(12) 0.0590(15) Uani 1 1 d . . .
F23B F 0.7491(3) 0.5937(3) 0.58079(13) 0.0755(19) Uani 1 1 d . . .
F22B F 0.8337(2) 0.6612(3) 0.56938(11) 0.0519(13) Uani 1 1 d . . .
F1C F -0.2777(4) 0.2833(4) 0.36708(14) 0.103(3) Uani 1 1 d . . .
C1C C -0.1119(3) 0.2887(4) 0.42916(14) 0.0225(15) Uani 1 1 d . . .
B1C B -0.0334(4) 0.2458(4) 0.42809(16) 0.0218(16) Uani 1 1 d . . .
F2C F -0.2702(3) 0.3952(3) 0.37046(12) 0.078(2) Uani 1 1 d . . .
C2C C -0.1605(4) 0.3002(3) 0.40705(14) 0.0225(15) Uani 1 1 d . . .
H2C1 H -0.1455 0.2884 0.3905 0.027 Uiso 1 1 calc R . .
F3C F -0.3527(3) 0.3382(3) 0.38728(11) 0.0601(15) Uani 1 1 d . . .
C3C C -0.2307(4) 0.3284(4) 0.40805(15) 0.0283(16) Uani 1 1 d . . .
F4C F -0.2453(3) 0.4356(3) 0.47878(13) 0.082(2) Uani 1 1 d . . .
C4C C -0.2534(4) 0.3485(5) 0.43116(17) 0.042(2) Uani 1 1 d . . .
H4C1 H -0.3013 0.3679 0.4317 0.051 Uiso 1 1 calc R . .
F5C F -0.2924(3) 0.3327(3) 0.48424(11) 0.0653(16) Uani 1 1 d . . .
C5C C -0.2062(4) 0.3405(5) 0.45360(17) 0.039(2) Uani 1 1 d . . .
F6C F -0.1809(3) 0.3540(4) 0.49951(12) 0.092(2) Uani 1 1 d . . .
C6C C -0.1364(4) 0.3093(4) 0.45262(15) 0.0330(18) Uani 1 1 d . . .
H6C1 H -0.1052 0.3021 0.4684 0.040 Uiso 1 1 calc R . .
C7C C -0.2807(4) 0.3368(5) 0.38313(19) 0.043(2) Uani 1 1 d . . .
C8C C -0.2295(5) 0.3648(6) 0.4792(2) 0.058(3) Uani 1 1 d . . .
C9C C 0.0267(4) 0.2602(4) 0.45284(14) 0.0261(15) Uani 1 1 d . . .
F10C F 0.1876(2) 0.1539(2) 0.51738(9) 0.0407(11) Uani 1 1 d . . .
C10C C 0.0346(4) 0.3272(4) 0.46553(15) 0.0295(16) Uani 1 1 d . B .
H10F H 0.0014 0.3642 0.4598 0.035 Uiso 1 1 calc R . .
F11C F 0.2588(2) 0.1850(3) 0.48911(10) 0.0468(13) Uani 1 1 d . . .
C11C C 0.0896(4) 0.3399(4) 0.48600(16) 0.0341(18) Uani 1 1 d . . .
F12C F 0.1765(3) 0.1046(2) 0.47956(10) 0.0475(12) Uani 1 1 d . . .
C12C C 0.1401(4) 0.2880(4) 0.49436(16) 0.0354(18) Uani 1 1 d . B .
H12F H 0.1780 0.2972 0.5082 0.043 Uiso 1 1 calc R . .
F13C F -0.0801(4) 0.0564(4) 0.49613(13) 0.096(2) Uani 1 1 d . . .
C13C C 0.1348(4) 0.2225(4) 0.48230(14) 0.0255(16) Uani 1 1 d . . .
F14C F -0.0743(3) -0.0415(3) 0.47628(14) 0.093(2) Uani 1 1 d . . .
C14C C 0.0802(4) 0.2099(4) 0.46197(14) 0.0245(15) Uani 1 1 d . B .
H14F H 0.0787 0.1649 0.4537 0.029 Uiso 1 1 calc R . .
F15C F -0.1779(3) 0.0067(3) 0.47782(12) 0.0729(19) Uani 1 1 d . . .
F16C F -0.1077(3) -0.0366(3) 0.37500(12) 0.0765(19) Uani 1 1 d . . .
C16C C 0.1896(4) 0.1663(4) 0.49198(16) 0.0313(17) Uani 1 1 d . B .
F17C F -0.2140(3) 0.0054(3) 0.37683(13) 0.081(2) Uani 1 1 d . . .
C17C C -0.0612(3) 0.1630(4) 0.42696(14) 0.0248(15) Uani 1 1 d . . .
F18C F -0.1393(4) 0.0637(3) 0.35700(13) 0.088(2) Uani 1 1 d . . .
C18C C -0.0703(4) 0.1258(4) 0.44976(15) 0.0299(17) Uani 1 1 d . . .
H18F H -0.0554 0.1477 0.4661 0.036 Uiso 1 1 calc R . .
C19C C -0.1002(4) 0.0582(4) 0.44980(18) 0.039(2) Uani 1 1 d . . .
C20C C -0.1239(5) 0.0249(4) 0.42631(17) 0.041(2) Uani 1 1 d . . .
H20F H -0.1446 -0.0212 0.4260 0.050 Uiso 1 1 calc R . .
C21C C -0.1164(4) 0.0606(4) 0.40340(17) 0.0350(18) Uani 1 1 d . . .
F22C F -0.0155(4) 0.4459(3) 0.34629(13) 0.0746(18) Uani 1 1 d . . .
C22C C -0.0854(4) 0.1278(4) 0.40354(15) 0.0281(16) Uani 1 1 d . . .
H22C H -0.0805 0.1505 0.3874 0.034 Uiso 1 1 calc R . .
F23C F 0.1014(4) 0.4551(3) 0.35461(18) 0.121(3) Uani 1 1 d . . .
C23C C -0.1084(5) 0.0215(5) 0.4745(2) 0.053(3) Uani 1 1 d . . .
F24C F 0.0299(4) 0.4792(3) 0.38251(13) 0.087(2) Uani 1 1 d . . .
C24C C -0.1420(6) 0.0250(5) 0.3779(2) 0.053(2) Uani 1 1 d . . .
C25C C 0.0072(4) 0.2676(4) 0.40254(14) 0.0238(15) Uani 1 1 d . . .
C26C C 0.0519(4) 0.2204(4) 0.39042(14) 0.0257(16) Uani 1 1 d . . .
H26C H 0.0558 0.1729 0.3964 0.031 Uiso 1 1 calc R . .
C27C C 0.0905(4) 0.2412(4) 0.36989(15) 0.0311(17) Uani 1 1 d . . .
C28C C 0.0882(4) 0.3094(5) 0.36127(16) 0.039(2) Uani 1 1 d . . .
H28C H 0.1149 0.3233 0.3473 0.047 Uiso 1 1 calc R . .
C29C C 0.0461(4) 0.3579(4) 0.37326(15) 0.0316(18) Uani 1 1 d . . .
C30C C 0.0057(4) 0.3370(4) 0.39302(15) 0.0304(17) Uani 1 1 d . . .
H30C H -0.0243 0.3709 0.4005 0.036 Uiso 1 1 calc R . .
C32C C 0.0431(5) 0.4314(5) 0.36345(19) 0.049(2) Uani 1 1 d . . .
C1D C 0.1820(4) 0.4868(3) 0.21615(13) 0.0221(15) Uani 1 1 d . . .
B1D B 0.2513(4) 0.4322(4) 0.21435(15) 0.0211(16) Uani 1 1 d . . .
C2D C 0.1909(4) 0.5472(3) 0.23156(14) 0.0243(15) Uani 1 1 d . . .
H2D H 0.2386 0.5582 0.2400 0.029 Uiso 1 1 calc R . .
C3D C 0.1318(4) 0.5924(4) 0.23497(14) 0.0260(16) Uani 1 1 d . . .
F4D F 0.1870(3) 0.6392(2) 0.27524(9) 0.0457(12) Uani 1 1 d . . .
C4D C 0.0626(4) 0.5804(4) 0.22255(16) 0.0337(19) Uani 1 1 d . A .
H4D H 0.0222 0.6103 0.2252 0.040 Uiso 1 1 calc R . .
F5D F 0.0853(2) 0.6864(2) 0.25884(11) 0.0526(14) Uani 1 1 d . . .
C5D C 0.0536(4) 0.5226(4) 0.20585(15) 0.0303(17) Uani 1 1 d D . .
F6D F 0.1847(2) 0.7068(2) 0.24182(9) 0.0379(11) Uani 1 1 d . . .
C6D C 0.1119(4) 0.4771(4) 0.20314(15) 0.0287(16) Uani 1 1 d . A .
H6D H 0.1033 0.4375 0.1919 0.034 Uiso 1 1 calc R . .
C7D C 0.1464(4) 0.6555(4) 0.25260(17) 0.0346(19) Uani 1 1 d . . .
C9D C 0.2309(3) 0.3765(3) 0.19069(14) 0.0219(14) Uani 1 1 d . . .
C10D C 0.1750(4) 0.3250(3) 0.19236(14) 0.0249(15) Uani 1 1 d . . .
H10G H 0.1523 0.3214 0.2081 0.030 Uiso 1 1 calc R . .
C11D C 0.1521(4) 0.2795(4) 0.17177(15) 0.0287(17) Uani 1 1 d . . .
C12D C 0.1853(4) 0.2820(4) 0.14891(16) 0.0337(18) Uani 1 1 d . . .
H12G H 0.1699 0.2506 0.1349 0.040 Uiso 1 1 calc R . .
C13D C 0.2406(4) 0.3300(4) 0.14657(16) 0.0347(18) Uani 1 1 d . . .
C14D C 0.2635(4) 0.3768(4) 0.16703(14) 0.0270(16) Uani 1 1 d . . .
H14G H 0.3019 0.4096 0.1649 0.032 Uiso 1 1 calc R . .
C15D C 0.0924(4) 0.2280(4) 0.17441(16) 0.0346(18) Uani 1 1 d . . .
C16D C 0.2762(5) 0.3327(5) 0.12209(18) 0.047(2) Uani 1 1 d . . .
C17D C 0.3247(3) 0.4804(3) 0.21051(13) 0.0202(14) Uani 1 1 d . . .
C18D C 0.3208(4) 0.5339(3) 0.19138(15) 0.0281(17) Uani 1 1 d . C .
H18G H 0.2758 0.5404 0.1804 0.034 Uiso 1 1 calc R . .
C19D C 0.3800(4) 0.5775(4) 0.18795(15) 0.0288(17) Uani 1 1 d D . .
C20D C 0.4462(4) 0.5703(4) 0.20372(15) 0.0309(17) Uani 1 1 d . C .
H20G H 0.4869 0.6002 0.2015 0.037 Uiso 1 1 calc R . .
C21D C 0.4515(3) 0.5184(3) 0.22286(14) 0.0231(15) Uani 1 1 d . . .
C23D C 0.3926(4) 0.4743(4) 0.22614(14) 0.0241(15) Uani 1 1 d . C .
H23D H 0.3983 0.4390 0.2393 0.029 Uiso 1 1 calc R . .
F10D F 0.3325(4) 0.3734(4) 0.12242(13) 0.105(3) Uani 1 1 d . . .
F11D F 0.2290(4) 0.3529(3) 0.10148(11) 0.079(2) Uani 1 1 d . . .
C24D C 0.5204(4) 0.5092(4) 0.24107(16) 0.0323(18) Uani 1 1 d . C .
F12D F 0.2984(4) 0.2686(3) 0.11478(11) 0.0732(18) Uani 1 1 d . . .
C25D C 0.2677(4) 0.3875(3) 0.24171(14) 0.0231(15) Uani 1 1 d . . .
C26D C 0.3041(3) 0.3214(3) 0.24220(13) 0.0204(14) Uani 1 1 d . . .
H26D H 0.3166 0.3020 0.2263 0.025 Uiso 1 1 calc R . .
F9D F 0.0541(3) 0.2105(3) 0.15149(10) 0.0536(13) Uani 1 1 d . . .
C27D C 0.3221(3) 0.2838(3) 0.26531(14) 0.0240(15) Uani 1 1 d . . .
F7D F 0.1168(2) 0.1669(2) 0.18554(9) 0.0419(11) Uani 1 1 d . . .
C28D C 0.3057(4) 0.3098(4) 0.28875(15) 0.0277(16) Uani 1 1 d . . .
H28D H 0.3184 0.2842 0.3045 0.033 Uiso 1 1 calc R . .
F8D F 0.0417(2) 0.2514(2) 0.18926(11) 0.0506(13) Uani 1 1 d . . .
C29D C 0.2696(4) 0.3755(4) 0.28899(14) 0.0241(15) Uani 1 1 d . . .
C30D C 0.2518(4) 0.4121(4) 0.26612(13) 0.0232(15) Uani 1 1 d . . .
H30D H 0.2275 0.4564 0.2669 0.028 Uiso 1 1 calc R . .
C31D C 0.3608(4) 0.2141(4) 0.26373(15) 0.0297(17) Uani 1 1 d . . .
C32D C 0.2561(4) 0.4059(5) 0.31441(16) 0.039(2) Uani 1 1 d . . .
F21D F 0.3211(2) 0.1692(2) 0.24750(9) 0.0330(10) Uani 1 1 d . . .
F20D F 0.3744(3) 0.1821(2) 0.28646(10) 0.0508(13) Uani 1 1 d . . .
F19D F 0.4260(2) 0.2213(2) 0.25370(10) 0.0449(13) Uani 1 1 d . . .
F23D F 0.2349(3) 0.3594(3) 0.33152(10) 0.0540(14) Uani 1 1 d . . .
F22D F 0.3175(3) 0.4349(4) 0.32707(11) 0.088(2) Uani 1 1 d . . .
F24D F 0.2065(4) 0.4567(3) 0.31280(11) 0.083(2) Uani 1 1 d . . .
F17D F 0.5498(2) 0.4445(2) 0.23891(10) 0.0426(12) Uani 1 1 d . . .
F18D F 0.5093(3) 0.5149(3) 0.26643(10) 0.0595(15) Uani 1 1 d . . .
F16D F 0.5735(2) 0.5549(2) 0.23718(11) 0.0538(14) Uani 1 1 d . . .
Cl1S Cl 0.38607(19) 0.2251(2) 0.35993(7) 0.1141(15) Uani 1 1 d D . .
N1S N 0.5263(5) 0.4273(5) 0.63833(19) 0.068(3) Uani 1 1 d . . .
C1S C 0.4728(5) 0.4575(5) 0.63359(17) 0.044(2) Uani 1 1 d . . .
Cl2S Cl 0.46579(17) 0.32236(14) 0.39662(5) 0.0705(8) Uani 1 1 d D . .
C2S C 0.4058(5) 0.4983(5) 0.62727(17) 0.046(2) Uani 1 1 d . . .
H2S1 H 0.3808 0.5043 0.6430 0.070 Uiso 1 1 calc R . .
H2S2 H 0.3730 0.4734 0.6139 0.070 Uiso 1 1 calc R . .
H2S3 H 0.4184 0.5448 0.6206 0.070 Uiso 1 1 calc R . .
Cl3S Cl 0.4740(2) 0.89087(18) 0.39543(9) 0.1166(14) Uani 1 1 d D . .
C3S C 0.4678(5) 0.2441(5) 0.3790(2) 0.061(3) Uani 1 1 d D . .
H3S1 H 0.5080 0.2471 0.3676 0.073 Uiso 1 1 calc R . .
H3S2 H 0.4796 0.2047 0.3915 0.073 Uiso 1 1 calc R . .
Cl4S Cl 0.4717(2) 1.0167(3) 0.36433(7) 0.1235(15) Uani 1 1 d D . .
C4S C 0.5136(6) 0.9741(5) 0.3919(2) 0.077(3) Uani 1 1 d D . .
H4S1 H 0.5081 1.0032 0.4076 0.092 Uiso 1 1 calc R . .
H4S2 H 0.5671 0.9686 0.3904 0.092 Uiso 1 1 calc R . .
Cl5S Cl 0.0458(3) 0.2518(3) 0.57727(12) 0.170(2) Uani 1 1 d D . .
C5S C 0.1188(7) 0.9716(5) 0.44178(19) 0.075(3) Uani 1 1 d D . .
H5S1 H 0.0821 0.9687 0.4545 0.090 Uiso 1 1 calc R . .
H5S2 H 0.1638 0.9947 0.4505 0.090 Uiso 1 1 calc R . .
Cl6S Cl -0.0502(3) 0.2516(3) 0.52821(10) 0.160(2) Uani 1 1 d D . .
Cl7S Cl 0.0839(2) 1.02012(16) 0.41551(8) 0.1105(14) Uani 1 1 d D . .
Cl8S Cl 0.1409(2) 0.88510(15) 0.43152(8) 0.1122(15) Uani 1 1 d D . .
C6S C 0.0298(6) 0.2095(9) 0.54564(16) 0.238(16) Uani 1 1 d D . .
H6S1 H 0.0205 0.1583 0.5477 0.286 Uiso 1 1 calc R . .
H6S2 H 0.0733 0.2153 0.5359 0.286 Uiso 1 1 calc R . .
C22E C 0.3719(9) 0.6328(9) 0.1678(3) 0.046(2) Uani 0.51 1 d PD C -6
F15F F 0.3420(6) 0.6960(5) 0.1786(2) 0.0676(17) Uani 0.51 1 d PD C -6
F14F F 0.4337(6) 0.6582(7) 0.1612(3) 0.0676(17) Uani 0.51 1 d PD C -6
F13F F 0.3233(6) 0.6224(6) 0.1479(2) 0.0676(17) Uani 0.51 1 d PD C -6
C23F C 0.3499(11) 0.8491(12) 0.5688(3) 0.048(3) Uani 0.50 1 d PD G -18
F13G F 0.3724(14) 0.7986(10) 0.5854(5) 0.0619(17) Uani 0.50 1 d PD G -18
F14G F 0.3876(7) 0.8993(6) 0.5833(2) 0.0619(17) Uani 0.50 1 d PD G -18
F15G F 0.2774(8) 0.8643(6) 0.5684(3) 0.0619(17) Uani 0.50 1 d PD G -18
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'
Re Re -1.0185 7.2310 '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
_geom_angle_publ_flag
F3D C8D F1D 117.5(14) . . ?
F3D C8D F2D 103.1(13) . . ?
F1D C8D F2D 100.1(12) . . ?
F3D C8D C5D 110.6(14) . . ?
F1D C8D C5D 110.7(12) . . ?
F2D C8D C5D 114.4(13) . . ?
F2E C8E F3E 105.1(10) . . ?
F2E C8E F1E 105.1(10) . . ?
F3E C8E F1E 102.2(10) . . ?
F2E C8E C5D 118.3(10) . . ?
F3E C8E C5D 111.5(10) . . ?
F1E C8E C5D 113.2(12) . . ?
F9C C15C F8C 106.4(16) . . ?
F9C C15C F7C 104.2(16) . . ?
F8C C15C F7C 105.2(16) . . ?
F9C C15C C11C 114.9(16) . . ?
F8C C15C C11C 110.3(15) . . ?
F7C C15C C11C 115.1(16) . . ?
F9E C15E F7E 106.8(17) . . ?
F9E C15E F8E 103.8(15) . . ?
F7E C15E F8E 105.2(16) . . ?
F9E C15E C11C 115.5(16) . . ?
F7E C15E C11C 110.3(15) . . ?
F8E C15E C11C 114.4(16) . . ?
F15D C22D F14D 107.9(12) . . ?
F15D C22D F13D 107.7(13) . . ?
F14D C22D F13D 106.2(12) . . ?
F15D C22D C19D 111.1(12) . . ?
F14D C22D C19D 114.9(14) . . ?
F13D C22D C19D 108.6(11) . . ?
F20A C31A F19A 107.4(11) . . ?
F20A C31A F21A 105.2(12) . . ?
F19A C31A F21A 106.4(12) . . ?
F20A C31A C27A 114.0(11) . . ?
F19A C31A C27A 112.1(13) . . ?
F21A C31A C27A 111.3(11) . . ?
F20E C31E F19E 108.9(11) . . ?
F20E C31E F21E 101.9(11) . . ?
F19E C31E F21E 102.1(12) . . ?
F20E C31E C27A 114.0(11) . . ?
F19E C31E C27A 114.1(13) . . ?
F21E C31E C27A 114.5(11) . . ?
F20B C31B F19B 105(2) . . ?
F20B C31B F21B 108(2) . . ?
F19B C31B F21B 105(2) . . ?
F20B C31B C27B 112(2) . . ?
F19B C31B C27B 113(2) . . ?
F21B C31B C27B 115(2) . . ?
F20F C31F F21F 112(3) . . ?
F20F C31F C27B 120(3) . . ?
F21F C31F C27B 116(2) . . ?
F20F C31F F19F 95(2) . . ?
F21F C31F F19F 94(2) . . ?
C27B C31F F19F 114(2) . . ?
F20C C31C F19C 106.1(7) . . ?
F20C C31C F21C 106.5(7) . . ?
F19C C31C F21C 104.4(6) . . ?
F20C C31C C27C 114.6(7) . . ?
F19C C31C C27C 112.7(7) . . ?
F21C C31C C27C 111.7(7) . . ?
F13A C23A F14A 105.8(14) . . ?
F13A C23A F15A 106.4(15) . . ?
F14A C23A F15A 104.2(13) . . ?
F13A C23A C19A 112(2) . . ?
F14A C23A C19A 117.6(13) . . ?
F15A C23A C19A 110.2(13) . . ?
F13E C23E F15E 106.9(14) . . ?
F13E C23E F14E 103.5(14) . . ?
F15E C23E F14E 103.2(13) . . ?
F13E C23E C19A 116(2) . . ?
F15E C23E C19A 109.1(13) . . ?
F14E C23E C19A 117.6(13) . . ?
N4 Re1 N2 89.3(2) . . ?
N4 Re1 N5 163.5(2) . . ?
N2 Re1 N5 88.5(2) . . ?
N4 Re1 N3 87.2(2) . . ?
N2 Re1 N3 164.5(2) . . ?
N5 Re1 N3 90.6(2) . . ?
N4 Re1 Re2 97.02(17) . . ?
N2 Re1 Re2 96.85(17) . . ?
N5 Re1 Re2 99.48(16) . . ?
N3 Re1 Re2 98.52(16) . . ?
N4 Re1 N1 82.3(2) . . ?
N2 Re1 N1 80.0(2) . . ?
N5 Re1 N1 81.2(2) . . ?
N3 Re1 N1 84.6(2) . . ?
Re2 Re1 N1 176.79(14) . . ?
C1 N1 Re1 167.9(6) . . ?
N1 C1 C2 178.3(10) . . ?
N9 Re2 N10 164.1(2) . . ?
N9 Re2 N7 90.5(2) . . ?
N10 Re2 N7 88.9(2) . . ?
N9 Re2 N8 88.3(2) . . ?
N10 Re2 N8 88.8(2) . . ?
N7 Re2 N8 167.6(2) . . ?
N9 Re2 Re1 96.28(17) . . ?
N10 Re2 Re1 99.59(17) . . ?
N7 Re2 Re1 95.53(17) . . ?
N8 Re2 Re1 96.89(17) . . ?
N9 Re2 N6 80.2(2) . . ?
N10 Re2 N6 83.9(2) . . ?
N7 Re2 N6 84.3(2) . . ?
N8 Re2 N6 83.3(2) . . ?
Re1 Re2 N6 176.47(16) . . ?
C3 N2 Re1 172.7(7) . . ?
C5 N3 Re1 173.0(6) . . ?
N2 C3 C4 178.4(11) . . ?
C7 N4 Re1 172.3(6) . . ?
C9 N5 Re1 169.6(6) . . ?
N3 C5 C6 179.2(9) . . ?
C11 N6 Re2 167.3(7) . . ?
C13 N7 Re2 177.8(7) . . ?
N4 C7 C8 178.7(9) . . ?
C15 N8 Re2 175.9(7) . . ?
C17 N9 Re2 170.3(6) . . ?
N5 C9 C10 177.1(8) . . ?
C19 N10 Re2 170.6(6) . . ?
N6 C11 C12 176.8(12) . . ?
N7 C13 C14 178.8(9) . . ?
N8 C15 C16 178.6(9) . . ?
N9 C17 C18 178.0(9) . . ?
N10 C19 C20 177.8(8) . . ?
C6A C1A C2A 115.8(6) . . ?
C6A C1A B1A 124.4(6) . . ?
C2A C1A B1A 119.8(6) . . ?
C25A B1A C1A 113.2(6) . . ?
C25A B1A C17A 109.5(5) . . ?
C1A B1A C17A 106.5(5) . . ?
C25A B1A C9A 105.9(5) . . ?
C1A B1A C9A 109.6(5) . . ?
C17A B1A C9A 112.1(6) . . ?
C3A C2A C1A 122.1(7) . . ?
C2A C3A C4A 121.9(6) . . ?
C2A C3A C7A 118.8(6) . . ?
C4A C3A C7A 119.2(6) . . ?
C3A C4A C5A 117.5(6) . . ?
C4A C5A C6A 120.4(7) . . ?
C4A C5A C8A 120.1(6) . . ?
C6A C5A C8A 119.5(6) . . ?
C1A C6A C5A 122.2(6) . . ?
F2A C7A F3A 107.3(6) . . ?
F2A C7A F1A 104.4(5) . . ?
F3A C7A F1A 104.6(6) . . ?
F2A C7A C3A 114.2(6) . . ?
F3A C7A C3A 113.2(5) . . ?
F1A C7A C3A 112.4(6) . . ?
F4A C8A F5A 107.4(7) . . ?
F4A C8A F6A 105.8(7) . . ?
F5A C8A F6A 103.9(7) . . ?
F4A C8A C5A 114.3(7) . . ?
F5A C8A C5A 112.8(7) . . ?
F6A C8A C5A 111.9(7) . . ?
C10A C9A C14A 114.4(6) . . ?
C10A C9A B1A 124.3(6) . . ?
C14A C9A B1A 121.1(6) . . ?
C9A C10A C11A 123.2(6) . . ?
C12A C11A C10A 119.4(6) . . ?
C12A C11A C15A 119.2(6) . . ?
C10A C11A C15A 121.3(6) . . ?
C13A C12A C11A 119.0(6) . . ?
C12A C13A C14A 120.2(7) . . ?
C12A C13A C16A 120.3(6) . . ?
C14A C13A C16A 119.4(6) . . ?
C13A C14A C9A 123.7(6) . . ?
F9A C15A F7A 106.0(6) . . ?
F9A C15A F8A 105.3(6) . . ?
F7A C15A F8A 105.6(6) . . ?
F9A C15A C11A 112.8(6) . . ?
F7A C15A C11A 113.5(6) . . ?
F8A C15A C11A 113.1(6) . . ?
F12A C16A F11A 106.3(6) . . ?
F12A C16A F10A 106.5(6) . . ?
F11A C16A F10A 106.3(6) . . ?
F12A C16A C13A 111.7(6) . . ?
F11A C16A C13A 112.2(6) . . ?
F10A C16A C13A 113.4(6) . . ?
C18A C17A C22A 116.6(6) . . ?
C18A C17A B1A 125.2(6) . . ?
C22A C17A B1A 118.1(6) . . ?
C17A C18A C19A 121.2(6) . . ?
C20A C19A C18A 121.9(7) . . ?
C20A C19A C23E 114.7(10) . . ?
C18A C19A C23E 123.0(10) . . ?
C20A C19A C23A 121.1(10) . . ?
C18A C19A C23A 116.4(10) . . ?
C23E C19A C23A 15.8(11) . . ?
C19A C20A C21A 117.7(7) . . ?
C20A C21A C22A 120.7(7) . . ?
C20A C21A C24A 120.7(7) . . ?
C22A C21A C24A 118.5(7) . . ?
C21A C22A C17A 121.9(7) . . ?
F18A C24A F17A 106.0(6) . . ?
F18A C24A F16A 105.6(6) . . ?
F17A C24A F16A 104.6(6) . . ?
F18A C24A C21A 114.6(6) . . ?
F17A C24A C21A 113.0(7) . . ?
F16A C24A C21A 112.2(6) . . ?
C26A C25A C30A 114.6(6) . . ?
C26A C25A B1A 125.0(6) . . ?
C30A C25A B1A 120.4(6) . . ?
C25A C26A C27A 122.9(7) . . ?
C28A C27A C26A 121.0(6) . . ?
C28A C27A C31E 122.4(9) . . ?
C26A C27A C31E 116.2(9) . . ?
C28A C27A C31A 117.7(9) . . ?
C26A C27A C31A 121.2(9) . . ?
C31E C27A C31A 10.1(11) . . ?
C27A C28A C29A 118.5(6) . . ?
C30A C29A C28A 119.7(6) . . ?
C30A C29A C32A 121.5(6) . . ?
C28A C29A C32A 118.8(6) . . ?
C29A C30A C25A 123.4(6) . . ?
F22A C32A F24A 105.9(6) . . ?
F22A C32A F23A 105.9(6) . . ?
F24A C32A F23A 105.1(6) . . ?
F22A C32A C29A 113.1(6) . . ?
F24A C32A C29A 113.7(6) . . ?
F23A C32A C29A 112.4(7) . . ?
C2B C1B C6B 115.7(6) . . ?
C2B C1B B1B 120.8(6) . . ?
C6B C1B B1B 122.3(6) . . ?
C25B B1B C17B 112.6(6) . . ?
C25B B1B C9B 112.8(6) . . ?
C17B B1B C9B 103.6(5) . . ?
C25B B1B C1B 102.9(5) . . ?
C17B B1B C1B 113.3(6) . . ?
C9B B1B C1B 112.1(6) . . ?
C3B C2B C1B 122.3(7) . . ?
C2B C3B C4B 121.1(6) . . ?
C2B C3B C7B 117.7(7) . . ?
C4B C3B C7B 121.0(6) . . ?
C3B C4B C5B 117.7(6) . . ?
C6B C5B C4B 120.8(6) . . ?
C6B C5B C8B 120.9(6) . . ?
C4B C5B C8B 118.2(6) . . ?
C5B C6B C1B 122.3(6) . . ?
F1B C7B F3B 105.3(7) . . ?
F1B C7B F2B 103.2(6) . . ?
F3B C7B F2B 108.1(8) . . ?
F1B C7B C3B 112.2(7) . . ?
F3B C7B C3B 114.0(7) . . ?
F2B C7B C3B 113.3(6) . . ?
F6B C8B F4B 106.2(6) . . ?
F6B C8B F5B 105.8(6) . . ?
F4B C8B F5B 106.6(6) . . ?
F6B C8B C5B 112.7(6) . . ?
F4B C8B C5B 112.8(6) . . ?
F5B C8B C5B 112.1(6) . . ?
C14B C9B C10B 116.5(6) . . ?
C14B C9B B1B 121.6(6) . . ?
C10B C9B B1B 121.5(6) . . ?
C11B C10B C9B 121.1(6) . . ?
C12B C11B C10B 121.4(7) . . ?
C12B C11B C15B 119.1(6) . . ?
C10B C11B C15B 119.4(6) . . ?
C11B C12B C13B 118.7(6) . . ?
C12B C13B C14B 119.9(6) . . ?
C12B C13B C16B 120.3(6) . . ?
C14B C13B C16B 119.7(6) . . ?
C13B C14B C9B 122.3(7) . . ?
F8B C15B F9B 105.7(6) . . ?
F8B C15B F7B 105.1(6) . . ?
F9B C15B F7B 105.0(6) . . ?
F8B C15B C11B 113.1(6) . . ?
F9B C15B C11B 113.2(6) . . ?
F7B C15B C11B 113.9(6) . . ?
F12B C16B F11B 105.4(6) . . ?
F12B C16B F10B 105.1(6) . . ?
F11B C16B F10B 105.6(5) . . ?
F12B C16B C13B 114.5(6) . . ?
F11B C16B C13B 113.1(6) . . ?
F10B C16B C13B 112.4(6) . . ?
C22B C17B C18B 115.7(6) . . ?
C22B C17B B1B 124.2(6) . . ?
C18B C17B B1B 120.0(6) . . ?
C19B C18B C17B 122.3(7) . . ?
C20B C19B C18B 120.5(7) . . ?
C20B C19B C23F 120.1(10) . . ?
C18B C19B C23F 119.1(11) . . ?
C20B C19B C23B 118.0(11) . . ?
C18B C19B C23B 121.5(11) . . ?
C23F C19B C23B 6.7(14) . . ?
C21B C20B C19B 118.0(7) . . ?
C20B C21B C22B 121.1(8) . . ?
C20B C21B C24B 119.7(7) . . ?
C22B C21B C24B 119.1(7) . . ?
C17B C22B C21B 122.3(7) . . ?
F13B C23B F14B 119.8(17) . . ?
F13B C23B F15B 94.6(15) . . ?
F14B C23B F15B 104.3(14) . . ?
F13B C23B C19B 113.0(17) . . ?
F14B C23B C19B 110.8(13) . . ?
F15B C23B C19B 112.8(14) . . ?
F18B C24B F16B 106.8(8) . . ?
F18B C24B F17B 106.6(8) . . ?
F16B C24B F17B 105.9(8) . . ?
F18B C24B C21B 113.9(8) . . ?
F16B C24B C21B 112.6(7) . . ?
F17B C24B C21B 110.6(7) . . ?
C30B C25B C26B 115.7(7) . . ?
C30B C25B B1B 122.1(6) . . ?
C26B C25B B1B 121.4(7) . . ?
C25B C26B C27B 122.2(7) . . ?
C28B C27B C26B 120.7(7) . . ?
C28B C27B C31B 120.6(11) . . ?
C26B C27B C31B 118.6(11) . . ?
C28B C27B C31F 120.8(13) . . ?
C26B C27B C31F 118.1(13) . . ?
C31B C27B C31F 2(2) . . ?
C29B C28B C27B 117.7(7) . . ?
C28B C29B C30B 120.7(7) . . ?
C28B C29B C32B 118.1(7) . . ?
C30B C29B C32B 121.3(7) . . ?
C25B C30B C29B 123.1(7) . . ?
F23B C32B F22B 106.7(7) . . ?
F23B C32B F24B 102.9(7) . . ?
F22B C32B F24B 104.2(7) . . ?
F23B C32B C29B 115.1(7) . . ?
F22B C32B C29B 113.7(7) . . ?
F24B C32B C29B 113.0(7) . . ?
C2C C1C C6C 115.7(6) . . ?
C2C C1C B1C 121.9(6) . . ?
C6C C1C B1C 122.1(6) . . ?
C9C B1C C17C 111.7(6) . . ?
C9C B1C C25C 105.4(5) . . ?
C17C B1C C25C 112.2(6) . . ?
C9C B1C C1C 113.9(6) . . ?
C17C B1C C1C 101.9(5) . . ?
C25C B1C C1C 112.0(6) . . ?
C1C C2C C3C 122.5(6) . . ?
C4C C3C C2C 120.8(7) . . ?
C4C C3C C7C 120.4(7) . . ?
C2C C3C C7C 118.9(7) . . ?
C3C C4C C5C 119.0(7) . . ?
C4C C5C C6C 120.0(7) . . ?
C4C C5C C8C 119.7(7) . . ?
C6C C5C C8C 120.3(8) . . ?
C1C C6C C5C 121.9(7) . . ?
F2C C7C F1C 108.6(9) . . ?
F2C C7C F3C 105.2(7) . . ?
F1C C7C F3C 103.0(7) . . ?
F2C C7C C3C 114.1(7) . . ?
F1C C7C C3C 113.1(7) . . ?
F3C C7C C3C 112.0(7) . . ?
F6C C8C F5C 106.9(9) . . ?
F6C C8C F4C 106.8(9) . . ?
F5C C8C F4C 105.3(7) . . ?
F6C C8C C5C 114.9(8) . . ?
F5C C8C C5C 111.1(8) . . ?
F4C C8C C5C 111.3(9) . . ?
C14C C9C C10C 114.7(7) . . ?
C14C C9C B1C 122.3(6) . . ?
C10C C9C B1C 122.6(6) . . ?
C11C C10C C9C 121.9(7) . . ?
C12C C11C C10C 120.8(7) . . ?
C12C C11C C15C 119.2(10) . . ?
C10C C11C C15C 120.0(9) . . ?
C12C C11C C15E 121.3(10) . . ?
C10C C11C C15E 117.8(9) . . ?
C15C C11C C15E 5.6(13) . . ?
C13C C12C C11C 119.0(7) . . ?
C12C C13C C14C 120.2(7) . . ?
C12C C13C C16C 118.2(7) . . ?
C14C C13C C16C 121.6(6) . . ?
C13C C14C C9C 123.3(7) . . ?
F10C C16C F11C 106.6(6) . . ?
F10C C16C F12C 106.9(6) . . ?
F11C C16C F12C 107.4(6) . . ?
F10C C16C C13C 111.1(6) . . ?
F11C C16C C13C 112.0(6) . . ?
F12C C16C C13C 112.4(6) . . ?
C18C C17C C22C 115.3(7) . . ?
C18C C17C B1C 121.1(6) . . ?
C22C C17C B1C 123.2(6) . . ?
C19C C18C C17C 123.3(8) . . ?
C18C C19C C20C 120.0(8) . . ?
C18C C19C C23C 120.9(8) . . ?
C20C C19C C23C 119.2(8) . . ?
C21C C20C C19C 118.1(7) . . ?
C20C C21C C22C 121.5(8) . . ?
C20C C21C C24C 118.5(7) . . ?
C22C C21C C24C 120.0(7) . . ?
C21C C22C C17C 121.8(7) . . ?
F15C C23C F14C 104.2(7) . . ?
F15C C23C F13C 106.3(9) . . ?
F14C C23C F13C 104.4(8) . . ?
F15C C23C C19C 113.6(8) . . ?
F14C C23C C19C 112.7(9) . . ?
F13C C23C C19C 114.6(7) . . ?
F18C C24C F16C 109.6(9) . . ?
F18C C24C F17C 104.2(9) . . ?
F16C C24C F17C 102.6(7) . . ?
F18C C24C C21C 115.5(7) . . ?
F16C C24C C21C 112.5(8) . . ?
F17C C24C C21C 111.2(8) . . ?
C30C C25C C26C 115.6(6) . . ?
C30C C25C B1C 121.7(6) . . ?
C26C C25C B1C 122.4(6) . . ?
C27C C26C C25C 121.7(7) . . ?
C28C C27C C26C 121.0(7) . . ?
C28C C27C C31C 118.1(7) . . ?
C26C C27C C31C 120.8(7) . . ?
C27C C28C C29C 118.7(7) . . ?
C30C C29C C28C 120.4(7) . . ?
C30C C29C C32C 121.3(7) . . ?
C28C C29C C32C 118.2(7) . . ?
C29C C30C C25C 122.4(7) . . ?
F23C C32C F22C 109.0(8) . . ?
F23C C32C F24C 104.0(8) . . ?
F22C C32C F24C 98.5(8) . . ?
F23C C32C C29C 116.7(8) . . ?
F22C C32C C29C 114.6(7) . . ?
F24C C32C C29C 112.2(7) . . ?
C2D C1D C6D 115.2(6) . . ?
C2D C1D B1D 120.5(6) . . ?
C6D C1D B1D 124.2(6) . . ?
C9D B1D C25D 108.4(5) . . ?
C9D B1D C17D 113.0(5) . . ?
C25D B1D C17D 108.4(5) . . ?
C9D B1D C1D 109.7(6) . . ?
C25D B1D C1D 110.0(5) . . ?
C17D B1D C1D 107.3(5) . . ?
C1D C2D C3D 122.1(7) . . ?
C4D C3D C2D 121.4(7) . . ?
C4D C3D C7D 120.3(6) . . ?
C2D C3D C7D 118.3(6) . . ?
C3D C4D C5D 117.3(7) . . ?
C6D C5D C4D 120.9(7) . . ?
C6D C5D C8E 114.9(8) . . ?
C4D C5D C8E 124.2(8) . . ?
C6D C5D C8D 123.8(10) . . ?
C4D C5D C8D 114.4(9) . . ?
C8E C5D C8D 16.3(10) . . ?
C5D C6D C1D 122.9(7) . . ?
F5D C7D F6D 105.5(6) . . ?
F5D C7D F4D 106.6(7) . . ?
F6D C7D F4D 105.2(6) . . ?
F5D C7D C3D 113.5(6) . . ?
F6D C7D C3D 112.8(6) . . ?
F4D C7D C3D 112.5(6) . . ?
C14D C9D C10D 115.4(6) . . ?
C14D C9D B1D 124.2(6) . . ?
C10D C9D B1D 120.4(6) . . ?
C11D C10D C9D 122.2(6) . . ?
C12D C11D C10D 120.4(7) . . ?
C12D C11D C15D 119.8(7) . . ?
C10D C11D C15D 119.8(7) . . ?
C13D C12D C11D 119.5(7) . . ?
C12D C13D C14D 120.8(7) . . ?
C12D C13D C16D 119.5(8) . . ?
C14D C13D C16D 119.7(7) . . ?
C13D C14D C9D 121.8(7) . . ?
F8D C15D F7D 105.0(6) . . ?
F8D C15D F9D 105.1(6) . . ?
F7D C15D F9D 106.1(6) . . ?
F8D C15D C11D 113.3(6) . . ?
F7D C15D C11D 113.2(6) . . ?
F9D C15D C11D 113.4(7) . . ?
F10D C16D F12D 106.3(8) . . ?
F10D C16D F11D 106.3(8) . . ?
F12D C16D F11D 102.8(7) . . ?
F10D C16D C13D 115.8(8) . . ?
F12D C16D C13D 112.4(7) . . ?
F11D C16D C13D 112.3(8) . . ?
C23D C17D C18D 115.6(6) . . ?
C23D C17D B1D 124.1(6) . . ?
C18D C17D B1D 120.2(6) . . ?
C19D C18D C17D 122.5(7) . . ?
C18D C19D C20D 120.5(7) . . ?
C18D C19D C22E 119.7(8) . . ?
C20D C19D C22E 119.8(8) . . ?
C18D C19D C22D 120.5(10) . . ?
C20D C19D C22D 118.9(10) . . ?
C22E C19D C22D 1.5(12) . . ?
C19D C20D C21D 118.3(6) . . ?
C23D C21D C20D 121.4(7) . . ?
C23D C21D C24D 117.5(6) . . ?
C20D C21D C24D 121.1(6) . . ?
C21D C23D C17D 121.7(7) . . ?
F16D C24D F17D 106.1(6) . . ?
F16D C24D F18D 106.6(6) . . ?
F17D C24D F18D 104.9(7) . . ?
F16D C24D C21D 113.9(7) . . ?
F17D C24D C21D 111.7(6) . . ?
F18D C24D C21D 113.1(6) . . ?
C30D C25D C26D 114.9(6) . . ?
C30D C25D B1D 124.3(6) . . ?
C26D C25D B1D 120.7(6) . . ?
C27D C26D C25D 122.1(6) . . ?
C28D C27D C26D 121.1(6) . . ?
C28D C27D C31D 120.9(7) . . ?
C26D C27D C31D 118.0(6) . . ?
C27D C28D C29D 118.3(7) . . ?
C30D C29D C28D 120.2(6) . . ?
C30D C29D C32D 121.2(7) . . ?
C28D C29D C32D 118.4(7) . . ?
C29D C30D C25D 123.4(7) . . ?
F20D C31D F21D 107.2(6) . . ?
F20D C31D F19D 107.4(6) . . ?
F21D C31D F19D 105.1(6) . . ?
F20D C31D C27D 113.5(6) . . ?
F21D C31D C27D 111.4(6) . . ?
F19D C31D C27D 111.7(6) . . ?
F24D C32D F23D 106.1(7) . . ?
F24D C32D F22D 105.1(8) . . ?
F23D C32D F22D 103.6(7) . . ?
F24D C32D C29D 114.2(7) . . ?
F23D C32D C29D 114.8(7) . . ?
F22D C32D C29D 112.1(7) . . ?
N1S C1S C2S 177.9(10) . . ?
Cl1S C3S Cl2S 114.1(6) . . ?
Cl4S C4S Cl3S 110.7(6) . . ?
Cl7S C5S Cl8S 109.7(5) . . ?
Cl5S C6S Cl6S 107.0(7) . . ?
F13F C22E F14F 112.5(13) . . ?
F13F C22E F15F 100.2(13) . . ?
F14F C22E F15F 99.7(13) . . ?
F13F C22E C19D 117.2(12) . . ?
F14F C22E C19D 115.2(14) . . ?
F15F C22E C19D 109.4(13) . . ?
F13G C23F F14G 92.8(15) . . ?
F13G C23F F15G 113.5(17) . . ?
F14G C23F F15G 107.2(15) . . ?
F13G C23F C19B 115.8(18) . . ?
F14G C23F C19B 113.0(13) . . ?
F15G C23F C19B 112.7(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8D F3D 1.310(16) . ?
C8D F1D 1.323(16) . ?
C8D F2D 1.371(17) . ?
C8D C5D 1.498(11) . ?
C8E F2E 1.321(14) . ?
C8E F3E 1.371(12) . ?
C8E F1E 1.374(14) . ?
C8E C5D 1.498(11) . ?
C15C F9C 1.322(17) . ?
C15C F8C 1.349(17) . ?
C15C F7C 1.354(17) . ?
C15C C11C 1.48(3) . ?
C15E F9E 1.326(17) . ?
C15E F7E 1.343(17) . ?
C15E F8E 1.361(17) . ?
C15E C11C 1.48(3) . ?
C22D F15D 1.309(16) . ?
C22D F14D 1.32(2) . ?
C22D F13D 1.355(16) . ?
C22D C19D 1.489(12) . ?
C31A F20A 1.326(15) . ?
C31A F19A 1.345(15) . ?
C31A F21A 1.358(15) . ?
C31A C27A 1.498(10) . ?
C31E F20E 1.336(15) . ?
C31E F19E 1.338(15) . ?
C31E F21E 1.367(15) . ?
C31E C27A 1.498(10) . ?
C31B F20B 1.34(2) . ?
C31B F19B 1.34(2) . ?
C31B F21B 1.34(2) . ?
C31B C27B 1.45(4) . ?
C31F F20F 1.28(3) . ?
C31F F21F 1.34(3) . ?
C31F C27B 1.46(4) . ?
C31F F19F 1.47(3) . ?
C31C F20C 1.322(9) . ?
C31C F19C 1.344(8) . ?
C31C F21C 1.351(9) . ?
C31C C27C 1.496(11) . ?
C23A F13A 1.338(16) . ?
C23A F14A 1.336(16) . ?
C23A F15A 1.362(16) . ?
C23A C19A 1.496(15) . ?
C23E F13E 1.336(16) . ?
C23E F15E 1.347(16) . ?
C23E F14E 1.354(16) . ?
C23E C19A 1.496(15) . ?
Re1 N4 2.045(6) . ?
Re1 N2 2.058(6) . ?
Re1 N5 2.060(6) . ?
Re1 N3 2.062(7) . ?
Re1 Re2 2.2628(4) . ?
Re1 N1 2.410(5) . ?
N1 C1 1.169(10) . ?
C1 C2 1.455(12) . ?
Re2 N9 2.052(7) . ?
Re2 N10 2.054(7) . ?
Re2 N7 2.070(7) . ?
Re2 N8 2.075(7) . ?
Re2 N6 2.375(5) . ?
N2 C3 1.124(9) . ?
N3 C5 1.131(9) . ?
C3 C4 1.463(11) . ?
N4 C7 1.136(9) . ?
N5 C9 1.122(9) . ?
C5 C6 1.458(11) . ?
N6 C11 1.172(11) . ?
N7 C13 1.136(9) . ?
C7 C8 1.457(11) . ?
N8 C15 1.129(9) . ?
N9 C17 1.144(9) . ?
C9 C10 1.478(11) . ?
N10 C19 1.138(9) . ?
C11 C12 1.464(14) . ?
C13 C14 1.449(10) . ?
C15 C16 1.458(11) . ?
C17 C18 1.440(12) . ?
C19 C20 1.477(10) . ?
F1A C7A 1.354(8) . ?
C1A C6A 1.381(9) . ?
C1A C2A 1.404(9) . ?
C1A B1A 1.644(10) . ?
B1A C25A 1.634(10) . ?
B1A C17A 1.642(10) . ?
B1A C9A 1.650(10) . ?
F2A C7A 1.328(8) . ?
C2A C3A 1.369(9) . ?
F3A C7A 1.334(8) . ?
C3A C4A 1.377(10) . ?
C3A C7A 1.496(9) . ?
F4A C8A 1.318(9) . ?
C4A C5A 1.387(9) . ?
F5A C8A 1.327(9) . ?
C5A C6A 1.405(9) . ?
C5A C8A 1.490(10) . ?
F6A C8A 1.336(10) . ?
F7A C15A 1.333(8) . ?
F8A C15A 1.339(8) . ?
F9A C15A 1.329(8) . ?
C9A C10A 1.392(9) . ?
C9A C14A 1.399(9) . ?
F10A C16A 1.336(8) . ?
C10A C11A 1.406(9) . ?
F11A C16A 1.329(9) . ?
C11A C12A 1.387(10) . ?
C11A C15A 1.487(9) . ?
F12A C16A 1.327(8) . ?
C12A C13A 1.375(9) . ?
C13A C14A 1.380(9) . ?
C13A C16A 1.499(10) . ?
F16A C24A 1.356(8) . ?
F17A C24A 1.347(9) . ?
C17A C18A 1.382(9) . ?
C17A C22A 1.411(9) . ?
F18A C24A 1.327(9) . ?
C18A C19A 1.405(10) . ?
C19A C20A 1.385(10) . ?
C20A C21A 1.382(10) . ?
C21A C22A 1.402(9) . ?
C21A C24A 1.481(10) . ?
F22A C32A 1.337(9) . ?
F23A C32A 1.350(9) . ?
F24A C32A 1.343(8) . ?
C25A C26A 1.385(9) . ?
C25A C30A 1.405(9) . ?
C26A C27A 1.393(9) . ?
C27A C28A 1.362(10) . ?
C28A C29A 1.393(9) . ?
C29A C30A 1.384(9) . ?
C29A C32A 1.483(10) . ?
F1B C7B 1.327(10) . ?
C1B C2B 1.396(9) . ?
C1B C6B 1.402(9) . ?
C1B B1B 1.652(10) . ?
B1B C25B 1.626(11) . ?
B1B C17B 1.632(10) . ?
B1B C9B 1.634(10) . ?
F2B C7B 1.329(9) . ?
C2B C3B 1.375(9) . ?
F3B C7B 1.317(9) . ?
C3B C4B 1.383(10) . ?
C3B C7B 1.486(10) . ?
F4B C8B 1.348(8) . ?
C4B C5B 1.393(9) . ?
F5B C8B 1.357(8) . ?
C5B C6B 1.374(9) . ?
C5B C8B 1.496(9) . ?
F6B C8B 1.340(8) . ?
F7B C15B 1.359(8) . ?
F8B C15B 1.353(8) . ?
F9B C15B 1.358(8) . ?
C9B C14B 1.399(9) . ?
C9B C10B 1.396(9) . ?
F10B C16B 1.350(8) . ?
C10B C11B 1.396(9) . ?
F11B C16B 1.340(8) . ?
C11B C12B 1.379(9) . ?
C11B C15B 1.479(10) . ?
F12B C16B 1.338(8) . ?
C12B C13B 1.382(10) . ?
F13B C23B 1.321(16) . ?
C13B C14B 1.399(9) . ?
C13B C16B 1.484(9) . ?
F14B C23B 1.352(17) . ?
F15B C23B 1.352(16) . ?
F16B C24B 1.331(11) . ?
F17B C24B 1.355(10) . ?
C17B C22B 1.396(10) . ?
C17B C18B 1.399(10) . ?
F18B C24B 1.314(9) . ?
C18B C19B 1.398(10) . ?
C19B C20B 1.397(11) . ?
C19B C23F 1.493(15) . ?
C19B C23B 1.496(15) . ?
C20B C21B 1.372(11) . ?
C21B C22B 1.399(10) . ?
C21B C24B 1.500(12) . ?
C25B C30B 1.395(10) . ?
C25B C26B 1.389(10) . ?
C26B C27B 1.410(10) . ?
C27B C28B 1.393(11) . ?
C28B C29B 1.386(11) . ?
C29B C30B 1.393(10) . ?
C29B C32B 1.461(11) . ?
C32B F23B 1.319(9) . ?
C32B F22B 1.339(9) . ?
C32B F24B 1.392(10) . ?
F1C C7C 1.312(10) . ?
C1C C2C 1.379(10) . ?
C1C C6C 1.390(10) . ?
C1C B1C 1.649(9) . ?
B1C C9C 1.608(11) . ?
B1C C17C 1.644(10) . ?
B1C C25C 1.633(10) . ?
F2C C7C 1.308(10) . ?
C2C C3C 1.392(9) . ?
F3C C7C 1.351(9) . ?
C3C C4C 1.356(11) . ?
C3C C7C 1.497(11) . ?
F4C C8C 1.369(12) . ?
C4C C5C 1.369(11) . ?
F5C C8C 1.345(11) . ?
C5C C6C 1.407(10) . ?
C5C C8C 1.503(12) . ?
F6C C8C 1.306(11) . ?
C9C C14C 1.405(9) . ?
C9C C10C 1.425(10) . ?
F10C C16C 1.333(8) . ?
C10C C11C 1.391(11) . ?
F11C C16C 1.332(8) . ?
C11C C12C 1.381(10) . ?
F12C C16C 1.339(9) . ?
C12C C13C 1.384(10) . ?
F13C C23C 1.345(11) . ?
C13C C14C 1.382(10) . ?
C13C C16C 1.505(10) . ?
F14C C23C 1.342(11) . ?
F15C C23C 1.326(9) . ?
F16C C24C 1.340(10) . ?
F17C C24C 1.357(11) . ?
C17C C18C 1.395(10) . ?
C17C C22C 1.405(10) . ?
F18C C24C 1.306(11) . ?
C18C C19C 1.389(10) . ?
C19C C20C 1.389(12) . ?
C19C C23C 1.473(12) . ?
C20C C21C 1.379(11) . ?
C21C C22C 1.390(10) . ?
C21C C24C 1.503(12) . ?
F22C C32C 1.335(11) . ?
F23C C32C 1.282(10) . ?
F24C C32C 1.374(11) . ?
C25C C30C 1.401(10) . ?
C25C C26C 1.400(9) . ?
C26C C27C 1.390(10) . ?
C27C C28C 1.363(11) . ?
C28C C29C 1.384(11) . ?
C29C C30C 1.378(10) . ?
C29C C32C 1.478(11) . ?
C1D C2D 1.390(9) . ?
C1D C6D 1.387(9) . ?
C1D B1D 1.642(10) . ?
B1D C9D 1.622(10) . ?
B1D C25D 1.641(10) . ?
B1D C17D 1.647(10) . ?
C2D C3D 1.400(9) . ?
C3D C4D 1.368(10) . ?
C3D C7D 1.505(10) . ?
F4D C7D 1.345(9) . ?
C4D C5D 1.388(11) . ?
F5D C7D 1.327(8) . ?
C5D C6D 1.385(9) . ?
F6D C7D 1.351(8) . ?
C9D C14D 1.413(9) . ?
C9D C10D 1.420(9) . ?
C10D C11D 1.392(10) . ?
C11D C12D 1.382(11) . ?
C11D C15D 1.478(10) . ?
C12D C13D 1.372(11) . ?
C13D C14D 1.403(10) . ?
C13D C16D 1.481(11) . ?
C15D F8D 1.337(9) . ?
C15D F7D 1.343(9) . ?
C15D F9D 1.343(9) . ?
C16D F10D 1.281(10) . ?
C16D F12D 1.345(10) . ?
C16D F11D 1.344(11) . ?
C17D C23D 1.403(9) . ?
C17D C18D 1.409(9) . ?
C18D C19D 1.384(9) . ?
C19D C20D 1.382(10) . ?
C19D C22E 1.469(14) . ?
C20D C21D 1.386(10) . ?
C21D C23D 1.384(9) . ?
C21D C24D 1.491(10) . ?
C24D F16D 1.329(8) . ?
C24D F17D 1.345(8) . ?
C24D F18D 1.348(9) . ?
C25D C30D 1.400(9) . ?
C25D C26D 1.415(9) . ?
C26D C27D 1.393(9) . ?
C27D C28D 1.367(10) . ?
C27D C31D 1.500(9) . ?
C28D C29D 1.408(10) . ?
C29D C30D 1.372(10) . ?
C29D C32D 1.475(10) . ?
C31D F20D 1.317(8) . ?
C31D F21D 1.345(8) . ?
C31D F19D 1.354(8) . ?
C32D F24D 1.314(9) . ?
C32D F23D 1.332(9) . ?
C32D F22D 1.347(9) . ?
Cl1S C3S 1.728(9) . ?
N1S C1S 1.133(11) . ?
C1S C2S 1.449(12) . ?
Cl2S C3S 1.737(9) . ?
Cl3S C4S 1.751(10) . ?
Cl4S C4S 1.733(10) . ?
Cl5S C6S 1.808(8) . ?
C5S Cl7S 1.698(10) . ?
C5S Cl8S 1.779(10) . ?
Cl6S C6S 1.808(8) . ?
C22E F13F 1.295(15) . ?
C22E F14F 1.303(16) . ?
C22E F15F 1.45(2) . ?
C23F F13G 1.316(16) . ?
C23F F14G 1.347(16) . ?
C23F F15G 1.349(16) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152569
