#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/74/4117456.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_4117456
loop_
_publ_author_name
'Hiroki Kurihara'
'Xing Lu'
'Yuko Iiduka'
'Hidefumi Nikawa'
'Naomi Mizorogi'
'Zdenek Slanina'
'Takahiro Tsuchiya'
'Shigeru Nagase'
'Takeshi Akasaka'
_publ_section_title
;
 Chemical Understanding of Carbide Cluster Metallofullerenes: A Case Study
 on Sc2C2@C2v(5)-C80 with Complete X-ray Crystallographic
 Characterizations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3139
_journal_page_last               3144
_journal_paper_doi               10.1021/ja210101f
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C98.5 H18 Cl2 S Sc2'
_chemical_formula_weight         1394.01
_chemical_name_common            Sc2C2@C80Ad-C
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.11660(10)
_cell_length_b                   21.7692(3)
_cell_length_c                   21.0084(3)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.25
_cell_volume                     5009.50(11)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            78868
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9344
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       block
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.365
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    consr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1883
_refine_ls_number_reflns         11953
_refine_ls_number_restraints     3766
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1014P)²+7.0465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                9708
_reflns_number_total             11953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja210101f_si_004.cif
_cod_data_source_block           adc_aa
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C98.50 H18 Cl2 S Sc2'
_cod_database_code               4117456
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc2 Sc 0.7795(14) 0.0645(3) 0.6909(4) 0.0262(15) Uani 0.272(17) 1 d PU A 3
Sc5 Sc 0.81362(12) -0.09732(5) 0.80679(5) 0.0255(4) Uani 0.402(2) 1 d PU B 6
C3W C 0.7238(12) -0.2017(8) 0.3630(9) 0.056(3) Uani 0.204(2) 1 d PDU C 3
H15 H 0.7033 -0.1676 0.3366 0.067 Uiso 0.204(2) 1 calc PR C 3
C1W C 0.835(2) -0.2861(11) 0.3848(7) 0.039(2) Uani 0.204(2) 1 d PDU C 3
H16 H 0.8939 -0.3132 0.3750 0.046 Uiso 0.204(2) 1 calc PR C 3
C5W C 0.701(2) -0.2567(7) 0.4462(17) 0.040(2) Uani 0.204(2) 1 d PDU C 3
S1S S 0.61633(7) -0.02794(4) 1.04124(4) 0.04633(19) Uani 1 1 d U D 5
C1S C 0.5000 0.0000 1.0000 0.0375(8) Uani 1 2 d SU . 5
C2 C 1.1430(3) -0.24774(13) 0.65317(14) 0.0505(8) Uani 1 1 d U F .
H1 H 1.1176 -0.2521 0.6954 0.061 Uiso 1 1 calc R . .
C6 C 1.0922(3) -0.30168(12) 0.60911(18) 0.0507(8) Uani 1 1 d U . .
H2 H 1.1220 -0.3402 0.6290 0.061 Uiso 1 1 calc R . .
H3 H 1.0038 -0.3019 0.6034 0.061 Uiso 1 1 calc R . .
C10 C 1.2710(2) -0.29439(10) 0.55245(11) 0.0306(5) Uani 1 1 d U . .
H4 H 1.2961 -0.2905 0.5106 0.037 Uiso 1 1 calc R . .
H5 H 1.3037 -0.3326 0.5720 0.037 Uiso 1 1 calc R . .
C3 C 1.1297(2) -0.18095(10) 0.55496(10) 0.0234(4) Uani 1 1 d U F .
H6 H 1.0974 -0.1424 0.5347 0.028 Uiso 1 1 calc R . .
C8 C 1.1322(2) -0.29540(11) 0.54392(14) 0.0380(6) Uani 1 1 d U F .
H7 H 1.1008 -0.3302 0.5164 0.046 Uiso 1 1 calc R . .
C1 C 1.0915(3) -0.18749(11) 0.62094(12) 0.0354(6) Uani 1 1 d U . .
C1C C 0.8215(7) -0.0386(3) 0.7104(3) 0.0431(17) Uani 0.469(9) 1 d PDU E 1
C18A C 0.9773(6) 0.0146(3) 0.5745(3) 0.0284(12) Uani 0.5215(16) 1 d PU F 1
C15A C 1.1238(6) 0.0360(3) 0.6681(4) 0.0291(13) Uani 0.5215(16) 1 d PU F 1
C21A C 0.6528(6) -0.1078(3) 0.5582(4) 0.0349(13) Uani 0.5215(16) 1 d PU F 1
C61B C 0.9814(5) -0.1606(3) 0.6378(3) 0.0230(10) Uani 0.4785(16) 1 d PDU F 2
C74A C 1.0844(5) -0.0731(2) 0.6353(3) 0.0194(10) Uani 0.5215(16) 1 d PU F 1
C12A C 1.1828(15) -0.0403(5) 0.7453(8) 0.0263(16) Uani 0.5215(16) 1 d PU F 1
C75A C 1.0350(6) 0.0576(3) 0.6194(3) 0.0296(12) Uani 0.5215(16) 1 d PU F 1
C76A C 1.0751(5) -0.1368(2) 0.6606(2) 0.0204(9) Uani 0.5215(16) 1 d PDU F 1
C62B C 0.8979(5) -0.1238(3) 0.5885(3) 0.0230(10) Uani 0.4785(16) 1 d PU F 2
C5A C 0.8681(4) -0.20054(18) 0.6611(2) 0.0243(8) Uani 0.5215(16) 1 d PU F 1
C77A C 1.0903(4) -0.14423(19) 0.7320(2) 0.0212(7) Uani 0.5215(16) 1 d PU F 1
C25A C 0.5628(13) -0.0999(7) 0.5980(7) 0.0360(17) Uani 0.5215(16) 1 d PU F 1
C4A C 0.7425(9) -0.1842(4) 0.6372(5) 0.0309(15) Uani 0.5215(16) 1 d PU F 1
C11A C 1.1459(6) -0.0292(3) 0.6767(4) 0.0232(12) Uani 0.5215(16) 1 d PU F 1
C22A C 0.6810(6) -0.0509(4) 0.5297(3) 0.0386(13) Uani 0.5215(16) 1 d PU F 1
C3A C 0.7431(6) -0.1497(3) 0.5782(4) 0.0301(13) Uani 0.5215(16) 1 d PU F 1
C17A C 1.0042(6) -0.0499(3) 0.5802(3) 0.0212(11) Uani 0.5215(16) 1 d PU F 1
C61A C 0.5578(5) -0.1302(3) 0.6559(3) 0.0377(10) Uani 0.5215(16) 1 d PU F 1
C16A C 0.8984(6) -0.0826(3) 0.5481(3) 0.0271(12) Uani 0.5215(16) 1 d PU F 1
C6A C 0.5005(11) -0.1012(7) 0.7011(7) 0.0409(17) Uani 0.5215(16) 1 d PU F 1
C24A C 0.5263(8) -0.0333(4) 0.5901(4) 0.0378(16) Uani 0.5215(16) 1 d PU F 1
C58A C 1.0191(9) -0.1848(7) 0.7607(7) 0.0260(16) Uani 0.5215(16) 1 d PU F 1
C78A C 1.0723(7) 0.1128(3) 0.7454(4) 0.0342(13) Uani 0.5215(16) 1 d PU F 1
C27A C 0.9650(8) 0.1106(3) 0.6324(3) 0.0367(12) Uani 0.5215(16) 1 d PU F 1
C14A C 1.1455(14) 0.0639(5) 0.7312(6) 0.0331(16) Uani 0.5215(16) 1 d PU F 1
C28A C 0.9836(6) 0.1370(2) 0.6946(3) 0.0371(10) Uani 0.5215(16) 1 d PU F 1
C79A C 1.1503(4) 0.0201(2) 0.8414(3) 0.0319(9) Uani 0.5215(16) 1 d PU F 1
C49A C 1.0087(6) -0.1039(3) 0.9158(2) 0.0377(10) Uani 0.5215(16) 1 d PU F 1
C47A C 1.1325(5) -0.0351(3) 0.8714(3) 0.0328(11) Uani 0.5215(16) 1 d PU F 1
C80A C 1.1528(4) -0.0963(2) 0.7733(2) 0.0251(8) Uani 0.5215(16) 1 d PU F 1
C20A C 0.8014(7) -0.0375(3) 0.5252(3) 0.0331(12) Uani 0.5215(16) 1 d PU F 1
C8A C 0.4772(13) -0.0088(8) 0.7559(5) 0.0367(17) Uani 0.5215(16) 1 d PU F 1
C45A C 0.5900(5) 0.0682(3) 0.8256(3) 0.0312(10) Uani 0.5215(16) 1 d PU F 1
C41A C 0.6841(7) 0.1151(3) 0.8307(3) 0.0304(12) Uani 0.5215(16) 1 d PU F 1
C32A C 0.6560(9) 0.1381(4) 0.6503(5) 0.0413(17) Uani 0.5215(16) 1 d PU F 1
C38A C 1.082(2) 0.0704(10) 0.8570(6) 0.0337(17) Uani 0.5215(16) 1 d PU F 1
C33A C 0.6230(8) 0.1356(4) 0.7155(5) 0.0344(16) Uani 0.5215(16) 1 d PU F 1
C62A C 0.6288(9) -0.1537(4) 0.7916(4) 0.0368(14) Uani 0.5215(16) 1 d PU F 1
C7A C 0.4625(5) -0.0372(3) 0.6939(3) 0.0378(11) Uani 0.5215(16) 1 d PU F 1
C19A C 0.8515(6) 0.0222(3) 0.5437(3) 0.0318(12) Uani 0.5215(16) 1 d PU F 1
C44A C 0.6326(7) 0.0230(3) 0.8733(4) 0.0273(12) Uani 0.5215(16) 1 d PU F 1
C63A C 0.6921(7) -0.1856(3) 0.7452(3) 0.0336(11) Uani 0.5215(16) 1 d PU F 1
C64A C 0.5143(4) 0.0522(2) 0.7665(2) 0.0324(9) Uani 0.5215(16) 1 d PU F 1
C54A C 0.6968(5) -0.1416(2) 0.8560(2) 0.0326(9) Uani 0.5215(16) 1 d PU F 1
C68A C 0.7777(8) 0.0705(3) 0.5622(3) 0.0372(12) Uani 0.5215(16) 1 d PU F 1
C26A C 0.8383(7) 0.1175(3) 0.6027(4) 0.0382(12) Uani 0.5215(16) 1 d PU F 1
C55A C 0.6847(8) -0.0844(3) 0.8888(3) 0.0281(11) Uani 0.5215(16) 1 d PU F 1
C37A C 1.0430(6) 0.1177(3) 0.8092(3) 0.0381(11) Uani 0.5215(16) 1 d PU F 1
C30A C 0.7807(8) 0.1528(4) 0.6481(4) 0.0400(15) Uani 0.5215(16) 1 d PU F 1
C34A C 0.5309(7) 0.0887(4) 0.7124(4) 0.0378(12) Uani 0.5215(16) 1 d PU F 1
C65A C 0.6000(5) -0.0405(3) 0.8620(3) 0.0274(10) Uani 0.5215(16) 1 d PU F 1
C70A C 0.7093(7) 0.1456(2) 0.7735(3) 0.0338(11) Uani 0.5215(16) 1 d PU F 1
C10A C 0.5382(4) -0.1118(2) 0.7699(3) 0.0376(10) Uani 0.5215(16) 1 d PU F 1
C31A C 0.5943(8) 0.0918(4) 0.6124(3) 0.0401(15) Uani 0.5215(16) 1 d PU F 1
C66A C 0.4815(4) -0.0024(3) 0.6400(3) 0.0407(11) Uani 0.5215(16) 1 d PU F 1
C35A C 0.5130(6) 0.0610(3) 0.6497(4) 0.0398(13) Uani 0.5215(16) 1 d PU F 1
C29A C 0.8665(7) 0.1620(2) 0.7052(4) 0.0348(12) Uani 0.5215(16) 1 d PU F 1
C23A C 0.6077(6) -0.0038(4) 0.5519(3) 0.0402(13) Uani 0.5215(16) 1 d PU F 1
C13A C 1.1832(4) 0.0167(2) 0.7786(3) 0.0318(9) Uani 0.5215(16) 1 d PU F 1
C69A C 0.6500(7) 0.0565(4) 0.5662(3) 0.0406(12) Uani 0.5215(16) 1 d PU F 1
C40A C 0.9013(12) 0.1108(5) 0.8784(4) 0.0313(15) Uani 0.5215(16) 1 d PU F 1
C36A C 0.9273(5) 0.1419(2) 0.8212(3) 0.0345(10) Uani 0.5215(16) 1 d PU F 1
C42A C 0.7797(4) 0.0987(2) 0.8816(2) 0.0298(9) Uani 0.5215(16) 1 d PU F 1
C71A C 0.8355(7) 0.1595(2) 0.7690(3) 0.0341(10) Uani 0.5215(16) 1 d PU F 1
C59A C 0.9030(4) -0.20802(18) 0.7257(2) 0.0269(8) Uani 0.5215(16) 1 d PU F 1
C43A C 0.7501(7) 0.0406(3) 0.9071(3) 0.0264(11) Uani 0.5215(16) 1 d PU F 1
C48A C 1.0453(8) -0.0422(4) 0.9158(3) 0.0337(14) Uani 0.5215(16) 1 d PU F 1
C51A C 0.8022(7) -0.0679(3) 0.9253(3) 0.0276(10) Uani 0.5215(16) 1 d PU F 1
C53A C 0.8210(6) -0.1628(2) 0.8765(3) 0.0366(10) Uani 0.5215(16) 1 d PU F 1
C52A C 0.8852(7) -0.1177(3) 0.9205(3) 0.0379(11) Uani 0.5215(16) 1 d PU F 1
C9A C 0.5205(4) -0.0559(2) 0.8036(3) 0.0317(9) Uani 0.5215(16) 1 d PU F 1
C57A C 1.0026(6) -0.1795(2) 0.8273(3) 0.0320(10) Uani 0.5215(16) 1 d PU F 1
C46A C 1.1384(5) -0.0929(3) 0.8401(2) 0.0304(10) Uani 0.5215(16) 1 d PU F 1
C50A C 1.0650(6) -0.1359(3) 0.8677(3) 0.0343(10) Uani 0.5215(16) 1 d PU F 1
C56A C 0.8763(7) -0.1933(2) 0.8308(3) 0.0344(10) Uani 0.5215(16) 1 d PU F 1
C72A C 0.8405(5) -0.0048(4) 0.9294(2) 0.0257(10) Uani 0.5215(16) 1 d PU F 1
C39A C 0.9931(5) 0.0667(3) 0.8989(2) 0.0327(9) Uani 0.5215(16) 1 d PU F 1
C60A C 0.8134(6) -0.2055(2) 0.7675(3) 0.0316(9) Uani 0.5215(16) 1 d PU F 1
C38B C 0.5715(5) 0.0873(3) 0.8013(3) 0.0305(11) Uani 0.4785(16) 1 d PU F 2
C49B C 0.4543(4) 0.0086(3) 0.7030(3) 0.0373(11) Uani 0.4785(16) 1 d PU F 2
C50B C 0.4668(14) -0.0105(9) 0.7688(6) 0.0355(17) Uani 0.4785(16) 1 d PU F 2
C63B C 0.8211(7) 0.0276(4) 0.9178(3) 0.0321(11) Uani 0.4785(16) 1 d PU F 2
C21B C 1.1601(6) 0.0416(4) 0.6850(4) 0.0276(14) Uani 0.4785(16) 1 d PU F 2
C28B C 0.6238(7) -0.1758(3) 0.7461(3) 0.0395(11) Uani 0.4785(16) 1 d PU F 2
C4B C 1.1809(6) -0.0213(4) 0.6888(4) 0.0255(14) Uani 0.4785(16) 1 d PU F 2
C40B C 0.6994(8) 0.0469(4) 0.8915(3) 0.0310(13) Uani 0.4785(16) 1 d PU F 2
C39B C 0.6782(7) 0.0987(3) 0.8490(3) 0.0305(13) Uani 0.4785(16) 1 d PU F 2
C54B C 0.5365(8) 0.0706(3) 0.6230(4) 0.0358(14) Uani 0.4785(16) 1 d PU F 2
C15B C 0.9999(6) 0.1217(3) 0.8277(3) 0.0317(11) Uani 0.4785(16) 1 d PU F 2
C64B C 0.4995(5) 0.0665(3) 0.6863(4) 0.0352(12) Uani 0.4785(16) 1 d PU F 2
C2B C 1.1515(4) -0.1152(2) 0.7330(2) 0.0246(8) Uani 0.4785(16) 1 d PU F 2
C46B C 0.4861(5) -0.0750(3) 0.7727(4) 0.0407(11) Uani 0.4785(16) 1 d PU F 2
C8B C 0.6009(5) -0.1471(3) 0.6342(3) 0.0381(11) Uani 0.4785(16) 1 d PU F 2
C1A C 0.9484(5) -0.1760(2) 0.6179(3) 0.0230(9) Uani 0.5215(16) 1 d PDU F 1
C17B C 0.8008(7) -0.1394(3) 0.9014(3) 0.0431(12) Uani 0.4785(16) 1 d PU F 2
C65B C 0.5546(5) -0.1471(3) 0.6944(4) 0.0421(12) Uani 0.4785(16) 1 d PU F 2
C66B C 0.5125(9) -0.0458(5) 0.6079(5) 0.0407(18) Uani 0.4785(16) 1 d PU F 2
C5B C 1.1289(5) -0.0614(3) 0.6370(3) 0.0207(11) Uani 0.4785(16) 1 d PU F 2
C67B C 0.5659(5) -0.1012(3) 0.8255(3) 0.0405(11) Uani 0.4785(16) 1 d PU F 2
C48B C 0.4603(6) -0.0464(4) 0.6642(4) 0.0424(13) Uani 0.4785(16) 1 d PU F 2
C60B C 1.0923(6) -0.1215(3) 0.8381(3) 0.0316(11) Uani 0.4785(16) 1 d PU F 2
C44B C 0.7636(8) 0.1572(2) 0.7689(3) 0.0282(11) Uani 0.4785(16) 1 d PU F 2
C68B C 0.9276(5) -0.1875(2) 0.6926(3) 0.0251(9) Uani 0.4785(16) 1 d PU F 2
C37B C 0.5252(4) 0.0281(2) 0.8170(3) 0.0313(9) Uani 0.4785(16) 1 d PU F 2
C69B C 1.1686(4) -0.0221(3) 0.8058(3) 0.0298(9) Uani 0.4785(16) 1 d PU F 2
C35B C 1.0244(7) 0.0279(3) 0.5833(4) 0.0278(13) Uani 0.4785(16) 1 d PU F 2
C36B C 0.6048(7) 0.0030(4) 0.8712(4) 0.0303(14) Uani 0.4785(16) 1 d PU F 2
C56B C 1.0996(4) -0.1482(2) 0.7760(3) 0.0284(9) Uani 0.4785(16) 1 d PU F 2
C70B C 0.7783(5) 0.1321(2) 0.8324(2) 0.0275(9) Uani 0.4785(16) 1 d PU F 2
C14B C 0.8997(13) 0.1172(6) 0.8620(4) 0.0301(16) Uani 0.4785(16) 1 d PU F 2
C71B C 0.7962(5) -0.1945(2) 0.6853(3) 0.0316(10) Uani 0.4785(16) 1 d PU F 2
C26B C 0.8103(7) -0.2050(3) 0.8050(5) 0.0384(12) Uani 0.4785(16) 1 d PU F 2
C72B C 0.5607(6) 0.1068(3) 0.7374(3) 0.0308(11) Uani 0.4785(16) 1 d PU F 2
C22B C 1.0815(6) 0.0668(3) 0.6306(4) 0.0284(12) Uani 0.4785(16) 1 d PU F 2
C73B C 1.1176(5) -0.0598(4) 0.8528(3) 0.0326(12) Uani 0.4785(16) 1 d PU F 2
C58B C 0.9374(8) -0.1944(3) 0.8123(3) 0.0353(11) Uani 0.4785(16) 1 d PU F 2
C29B C 0.6296(11) -0.1570(5) 0.8136(5) 0.0398(16) Uani 0.4785(16) 1 d PU F 2
C19B C 0.8406(7) -0.0353(5) 0.9273(3) 0.0343(13) Uani 0.4785(16) 1 d PU F 2
C74B C 1.0503(8) -0.0285(4) 0.8969(3) 0.0342(15) Uani 0.4785(16) 1 d PU F 2
C30B C 0.7417(7) -0.1777(3) 0.8518(3) 0.0432(12) Uani 0.4785(16) 1 d PU F 2
C1B C 1.1217(5) -0.1235(3) 0.6627(3) 0.0220(10) Uani 0.4785(16) 1 d PDU F 2
C27B C 0.7423(9) -0.2027(3) 0.7432(4) 0.0366(12) Uani 0.4785(16) 1 d PU F 2
C12B C 1.0316(5) 0.0346(3) 0.8928(3) 0.0362(11) Uani 0.4785(16) 1 d PU F 2
C20B C 0.9543(6) -0.0643(3) 0.9200(2) 0.0370(11) Uani 0.4785(16) 1 d PU F 2
C13B C 0.9193(6) 0.0639(3) 0.9035(2) 0.0326(10) Uani 0.4785(16) 1 d PU F 2
C16B C 0.9290(7) -0.1268(3) 0.9055(3) 0.0394(12) Uani 0.4785(16) 1 d PU F 2
C43B C 0.6545(9) 0.1471(5) 0.7230(6) 0.0311(16) Uani 0.4785(16) 1 d PU F 2
C53B C 0.5486(5) 0.0143(3) 0.5874(3) 0.0392(11) Uani 0.4785(16) 1 d PU F 2
C7B C 0.7224(10) -0.1693(4) 0.6297(6) 0.0333(17) Uani 0.4785(16) 1 d PU F 2
C59B C 0.9971(7) -0.1547(3) 0.8616(3) 0.0360(11) Uani 0.4785(16) 1 d PU F 2
C34B C 0.8997(7) 0.0379(3) 0.5559(3) 0.0296(12) Uani 0.4785(16) 1 d PU F 2
C18B C 0.7423(11) -0.0805(4) 0.9104(4) 0.0365(14) Uani 0.4785(16) 1 d PU F 2
C41B C 0.8197(8) 0.1584(3) 0.6675(5) 0.0308(14) Uani 0.4785(16) 1 d PU F 2
C33B C 0.8427(7) -0.0221(3) 0.5404(3) 0.0282(12) Uani 0.4785(16) 1 d PU F 2
C75B C 1.1481(4) 0.0438(3) 0.8023(3) 0.0331(10) Uani 0.4785(16) 1 d PU F 2
C32B C 0.9337(7) -0.0688(3) 0.5621(3) 0.0236(13) Uani 0.4785(16) 1 d PU F 2
C76B C 0.8911(8) 0.1287(3) 0.6243(3) 0.0318(11) Uani 0.4785(16) 1 d PU F 2
C77B C 0.9817(5) 0.1447(2) 0.7639(3) 0.0325(9) Uani 0.4785(16) 1 d PU F 2
C78B C 0.8309(7) 0.0875(3) 0.5744(3) 0.0314(12) Uani 0.4785(16) 1 d PU F 2
C47B C 0.4816(12) -0.0957(8) 0.7079(8) 0.0417(19) Uani 0.4785(16) 1 d PU F 2
C11B C 1.082(2) 0.0731(11) 0.8452(6) 0.0354(18) Uani 0.4785(16) 1 d PU F 2
C55B C 0.6270(8) 0.1138(3) 0.6082(4) 0.0354(14) Uani 0.4785(16) 1 d PU F 2
C52B C 0.6468(7) 0.0217(4) 0.5546(3) 0.0341(13) Uani 0.4785(16) 1 d PU F 2
C51B C 0.7006(8) 0.0810(3) 0.5686(3) 0.0338(12) Uani 0.4785(16) 1 d PU F 2
C10B C 0.6818(7) -0.0877(3) 0.5591(4) 0.0316(13) Uani 0.4785(16) 1 d PU F 2
C25B C 1.1450(16) 0.0745(6) 0.7422(6) 0.0326(18) Uani 0.4785(16) 1 d PU F 2
C79B C 0.7201(7) -0.0306(3) 0.5410(3) 0.0323(13) Uani 0.4785(16) 1 d PU F 2
C31B C 1.0475(6) -0.0380(3) 0.5867(4) 0.0232(12) Uani 0.4785(16) 1 d PU F 2
C42B C 0.6859(9) 0.1526(4) 0.6592(5) 0.0306(15) Uani 0.4785(16) 1 d PU F 2
C3B C 1.1875(17) -0.0530(5) 0.7485(9) 0.0250(16) Uani 0.4785(16) 1 d PU F 2
C23B C 1.0164(6) 0.1169(3) 0.6534(4) 0.0305(12) Uani 0.4785(16) 1 d PU F 2
C45B C 0.8625(6) 0.1632(2) 0.7352(4) 0.0304(12) Uani 0.4785(16) 1 d PU F 2
C24B C 1.0567(8) 0.1240(3) 0.7208(4) 0.0316(13) Uani 0.4785(16) 1 d PU F 2
C57B C 0.9937(10) -0.1880(8) 0.7548(8) 0.0274(16) Uani 0.4785(16) 1 d PU F 2
C9B C 0.5756(16) -0.0925(8) 0.5888(8) 0.041(2) Uani 0.4785(16) 1 d PU F 2
C6B C 0.7713(7) -0.1337(3) 0.5838(4) 0.0295(13) Uani 0.4785(16) 1 d PU F 2
C9 C 1.3212(2) -0.24009(11) 0.59573(12) 0.0330(5) Uani 1 1 d U F .
H8 H 1.4105 -0.2395 0.6012 0.040 Uiso 1 1 calc R . .
C5 C 1.2694(2) -0.18018(10) 0.56425(12) 0.0289(5) Uani 1 1 d U . .
H9 H 1.2952 -0.1753 0.5227 0.035 Uiso 1 1 calc R F .
H10 H 1.3006 -0.1457 0.5913 0.035 Uiso 1 1 calc R . .
C4 C 1.2812(3) -0.24627(13) 0.66176(12) 0.0460(7) Uani 1 1 d U . .
H11 H 1.3146 -0.2837 0.6827 0.055 Uiso 1 1 calc R F .
H12 H 1.3122 -0.2118 0.6890 0.055 Uiso 1 1 calc R . .
C7 C 1.0802(2) -0.23500(10) 0.51216(13) 0.0319(5) Uani 1 1 d U . .
H13 H 1.1035 -0.2307 0.4699 0.038 Uiso 1 1 calc R F .
H14 H 0.9918 -0.2356 0.5065 0.038 Uiso 1 1 calc R . .
C67A C 0.6563(4) -0.1741(2) 0.6777(3) 0.0364(9) Uani 0.5215(16) 1 d PU F 1
C73A C 0.9670(4) 0.0093(2) 0.9246(2) 0.0310(9) Uani 0.5215(16) 1 d PU F 1
C2A C 0.8673(5) -0.1392(3) 0.5700(2) 0.0244(10) Uani 0.5215(16) 1 d PU F 1
Sc3 Sc 0.78419(18) -0.04670(10) 0.62546(9) 0.0249(6) Uani 0.214(2) 1 d P G 4
Cl2X Cl 0.8832(3) -0.27511(19) 0.3348(2) 0.0579(13) Uani 0.207(3) 1 d PU H 4
Sc1 Sc 0.89088(15) -0.07911(6) 0.82523(6) 0.0222(5) Uani 0.305(2) 1 d PU I 3
C2C C 0.8416(6) -0.0083(3) 0.7568(3) 0.0381(16) Uani 0.469(9) 1 d PDU E 1
Cl2W Cl 0.8348(11) -0.3629(4) 0.4758(6) 0.096(3) Uani 0.204(2) 1 d PU C 3
C2W C 0.8088(10) -0.2371(5) 0.3443(6) 0.0364(19) Uani 0.204(2) 1 d PDU C 3
H17 H 0.8455 -0.2294 0.3085 0.044 Uiso 0.204(2) 1 calc PR C 3
C6W C 0.7844(11) -0.2999(6) 0.4382(7) 0.0381(15) Uani 0.204(2) 1 d PDU C 3
C4W C 0.6612(13) -0.2055(7) 0.4128(7) 0.048(2) Uani 0.204(2) 1 d PDU C 3
H18 H 0.6024 -0.1782 0.4222 0.058 Uiso 0.204(2) 1 calc PR C 3
Cl1X Cl 0.6958(10) -0.1771(5) 0.3649(5) 0.071(2) Uani 0.207(3) 1 d PU H 4
C6X C 0.820(2) -0.2789(10) 0.3905(10) 0.042(2) Uani 0.207(3) 1 d PDU H 4
C5X C 0.8563(18) -0.3296(9) 0.4300(10) 0.045(2) Uani 0.207(3) 1 d PDU H 4
H19 H 0.9126 -0.3580 0.4198 0.054 Uiso 0.207(3) 1 calc PR H 4
C1X C 0.731(2) -0.2394(10) 0.4044(11) 0.042(2) Uani 0.207(3) 1 d PDU H 4
C2X C 0.674(2) -0.2492(9) 0.4575(10) 0.047(2) Uani 0.207(3) 1 d PDU H 4
H20 H 0.6098 -0.2242 0.4652 0.057 Uiso 0.207(3) 1 calc PR H 4
C4X C 0.8030(19) -0.3359(8) 0.4864(9) 0.048(3) Uani 0.207(3) 1 d PDU H 4
H21 H 0.8302 -0.3671 0.5155 0.057 Uiso 0.207(3) 1 calc PR H 4
C3X C 0.7156(19) -0.2986(8) 0.4991(9) 0.041(2) Uani 0.207(3) 1 d PDU H 4
H22 H 0.6813 -0.3050 0.5359 0.049 Uiso 0.207(3) 1 calc PR H 4
Cl2Z Cl 0.6949(3) -0.18692(13) 0.34196(12) 0.0519(7) Uani 0.589(2) 1 d PU J 5
Cl1Z Cl 0.56838(12) -0.21902(6) 0.46288(7) 0.0548(4) Uani 0.589(2) 1 d PU J 5
C5Z C 0.8467(9) -0.2846(5) 0.3774(5) 0.0457(16) Uani 0.589(2) 1 d PU J 5
H23 H 0.8838 -0.2757 0.3421 0.055 Uiso 0.589(2) 1 calc PR J 5
C4Z C 0.8828(5) -0.3356(3) 0.4188(3) 0.0379(11) Uani 0.589(2) 1 d PU J 5
H24 H 0.9436 -0.3617 0.4093 0.045 Uiso 0.589(2) 1 calc PR J 5
C6Z C 0.7491(7) -0.2478(3) 0.3940(3) 0.0379(12) Uani 0.589(2) 1 d PU J 5
C1Z C 0.6942(9) -0.2617(3) 0.4483(6) 0.0390(14) Uani 0.589(2) 1 d PU J 5
C3Z C 0.8272(8) -0.3483(4) 0.4758(5) 0.0444(17) Uani 0.589(2) 1 d PU J 5
H25 H 0.8518 -0.3824 0.5015 0.053 Uiso 0.589(2) 1 calc PR J 5
C2Z C 0.7395(5) -0.3101(2) 0.4911(3) 0.0321(11) Uani 0.589(2) 1 d PU J 5
H26 H 0.7093 -0.3156 0.5293 0.039 Uiso 0.589(2) 1 calc PR J 5
Sc4 Sc 0.83491(19) 0.04431(9) 0.80677(10) 0.0268(7) Uani 0.215(2) 1 d PU K 4
C1D C 0.7771(5) -0.0312(3) 0.7354(3) 0.0440(15) Uani 0.531(9) 1 d PDU E 2
C2D C 0.8773(5) -0.0237(3) 0.7272(3) 0.0413(14) Uani 0.531(9) 1 d PDU E 2
Sc6 Sc 0.7379(7) 0.0552(2) 0.6798(2) 0.0235(7) Uani 0.423(17) 1 d PU L 6
Sc7 Sc 0.9725(8) 0.0073(4) 0.6768(4) 0.052(2) Uani 0.0790(18) 1 d P M 5
C80B C 0.6275(8) -0.0619(4) 0.8764(4) 0.0355(14) Uani 0.4785(16) 1 d PU F 2
Cl1W Cl 0.6163(5) -0.2725(2) 0.5094(2) 0.0725(15) Uani 0.204(2) 1 d PU C 3
Sc8 Sc 0.6524(8) -0.0021(5) 0.7589(5) 0.071(3) Uani 0.090(2) 1 d PU N 5
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'
S S 0.1246 0.1234 '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'
Sc Sc 0.2519 0.3716 '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
C2W C3W C4W 132.6(19) .
C2W C3W H15 113.7 .
C4W C3W H15 113.7 .
C2W C1W C6W 127(3) .
C2W C1W H16 116.3 .
C6W C1W H16 116.3 .
C6W C5W C4W 133(3) .
C6W C5W Cl1W 114.8(19) .
C4W C5W Cl1W 112.1(18) .
S1S C1S S1S 180.00(5) 3_657
C4 C2 C1 109.1(3) .
C4 C2 C6 110.3(2) .
C1 C2 C6 108.3(2) .
C4 C2 H1 109.7 .
C1 C2 H1 109.7 .
C6 C2 H1 109.7 .
C8 C6 C2 109.9(2) .
C8 C6 H2 109.7 .
C2 C6 H2 109.7 .
C8 C6 H3 109.7 .
C2 C6 H3 109.7 .
H2 C6 H3 108.2 .
C8 C10 C9 109.84(19) .
C8 C10 H4 109.7 .
C9 C10 H4 109.7 .
C8 C10 H5 109.7 .
C9 C10 H5 109.7 .
H4 C10 H5 108.2 .
C1 C3 C7 109.6(2) .
C1 C3 C5 108.62(19) .
C7 C3 C5 109.86(18) .
C1 C3 H6 109.6 .
C7 C3 H6 109.6 .
C5 C3 H6 109.6 .
C6 C8 C10 110.0(2) .
C6 C8 C7 108.8(2) .
C10 C8 C7 109.7(2) .
C6 C8 H7 109.5 .
C10 C8 H7 109.5 .
C7 C8 H7 109.5 .
C76A C1 C61B 49.0(4) .
C76A C1 C3 123.1(3) .
C61B C1 C3 124.1(3) .
C76A C1 C2 118.8(3) .
C61B C1 C2 120.1(3) .
C3 C1 C2 109.79(18) .
C76A C1 C1A 71.0(3) .
C61B C1 C1A 22.3(2) .
C3 C1 C1A 112.2(3) .
C2 C1 C1A 116.3(3) .
C76A C1 C1B 20.3(2) .
C61B C1 C1B 68.6(3) .
C3 C1 C1B 110.0(3) .
C2 C1 C1B 117.3(3) .
C1A C1 C1B 90.0(3) .
C75A C18A C17A 122.1(6) .
C75A C18A C19A 121.2(6) .
C17A C18A C19A 108.8(6) .
C75A C15A C14A 121.8(8) .
C75A C15A C11A 120.8(6) .
C14A C15A C11A 107.4(7) .
C3A C21A C25A 117.0(8) .
C3A C21A C22A 120.2(6) .
C25A C21A C22A 111.5(8) .
C1 C61B C62B 119.7(4) .
C1 C61B C68B 119.4(4) .
C62B C61B C68B 117.2(4) .
C1 C61B C1B 61.0(3) .
C62B C61B C1B 112.0(4) .
C68B C61B C1B 113.5(5) .
C11A C74A C17A 115.9(5) .
C11A C74A C76A 118.1(5) .
C17A C74A C76A 123.0(5) .
C80A C12A C13A 121.9(13) .
C80A C12A C11A 120.5(11) .
C13A C12A C11A 108.6(8) .
C15A C75A C18A 117.3(6) .
C15A C75A C27A 118.2(7) .
C18A C75A C27A 117.5(6) .
C1 C76A C77A 120.2(4) .
C1 C76A C74A 119.5(4) .
C77A C76A C74A 117.1(4) .
C1 C76A C1A 59.5(3) .
C77A C76A C1A 113.9(4) .
C74A C76A C1A 111.6(4) .
C32B C62B C6B 116.7(6) .
C32B C62B C61B 122.9(6) .
C6B C62B C61B 117.3(6) .
C59A C5A C4A 118.2(6) .
C59A C5A C1A 123.9(5) .
C4A C5A C1A 110.3(5) .
C58A C77A C80A 116.5(6) .
C58A C77A C76A 122.0(6) .
C80A C77A C76A 118.8(4) .
C61A C25A C21A 126.4(12) .
C61A C25A C24A 120.1(11) .
C21A C25A C24A 104.9(9) .
C67A C4A C5A 123.2(8) .
C67A C4A C3A 122.6(7) .
C5A C4A C3A 106.2(8) .
C74A C11A C15A 122.7(6) .
C74A C11A C12A 122.3(8) .
C15A C11A C12A 107.5(7) .
C20A C22A C21A 119.4(6) .
C20A C22A C23A 118.6(7) .
C21A C22A C23A 107.8(6) .
C21A C3A C2A 121.8(6) .
C21A C3A C4A 119.9(7) .
C2A C3A C4A 109.2(7) .
C74A C17A C18A 120.4(6) .
C74A C17A C16A 123.5(5) .
C18A C17A C16A 107.6(5) .
C6A C61A C25A 118.3(11) .
C6A C61A C67A 119.4(9) .
C25A C61A C67A 116.2(8) .
C2A C16A C17A 121.0(5) .
C2A C16A C20A 119.5(6) .
C17A C16A C20A 108.4(6) .
C61A C6A C10A 121.5(11) .
C61A C6A C7A 121.8(13) .
C10A C6A C7A 106.5(9) .
C66A C24A C23A 122.1(8) .
C66A C24A C25A 120.2(8) .
C23A C24A C25A 107.7(9) .
C77A C58A C57A 122.9(10) .
C77A C58A C59A 121.4(10) .
C57A C58A C59A 105.6(9) .
C14A C78A C28A 118.3(8) .
C14A C78A C37A 119.1(8) .
C28A C78A C37A 115.7(6) .
C28A C27A C75A 120.1(7) .
C28A C27A C26A 109.6(6) .
C75A C27A C26A 121.1(6) .
C78A C14A C15A 120.2(11) .
C78A C14A C13A 120.3(9) .
C15A C14A C13A 108.7(8) .
C27A C28A C78A 121.2(6) .
C27A C28A C29A 107.4(7) .
C78A C28A C29A 122.9(6) .
C47A C79A C38A 116.5(8) .
C47A C79A C13A 117.1(5) .
C38A C79A C13A 119.2(7) .
C48A C49A C52A 118.9(5) .
C48A C49A C50A 107.4(6) .
C52A C49A C50A 118.7(6) .
C79A C47A C46A 122.2(5) .
C79A C47A C48A 122.9(6) .
C46A C47A C48A 106.8(6) .
C12A C80A C46A 115.6(8) .
C12A C80A C77A 119.5(8) .
C46A C80A C77A 119.8(5) .
C22A C20A C19A 120.2(6) .
C22A C20A C16A 119.8(6) .
C19A C20A C16A 106.6(6) .
C64A C8A C7A 123.0(10) .
C64A C8A C9A 120.3(10) .
C7A C8A C9A 107.2(12) .
C64A C45A C44A 121.4(6) .
C64A C45A C41A 123.4(6) .
C44A C45A C41A 106.5(6) .
C42A C41A C70A 121.2(6) .
C42A C41A C45A 108.4(5) .
C70A C41A C45A 120.1(6) .
C31A C32A C30A 121.8(9) .
C31A C32A C33A 109.1(8) .
C30A C32A C33A 115.7(7) .
C79A C38A C39A 123.7(14) .
C79A C38A C37A 120.3(10) .
C39A C38A C37A 107.8(14) .
C70A C33A C34A 120.9(9) .
C70A C33A C32A 123.1(8) .
C34A C33A C32A 105.7(7) .
C10A C62A C54A 114.9(7) .
C10A C62A C63A 119.9(7) .
C54A C62A C63A 118.1(8) .
C66A C7A C8A 119.4(9) .
C66A C7A C6A 121.1(8) .
C8A C7A C6A 109.5(10) .
C68A C19A C20A 121.6(7) .
C68A C19A C18A 121.4(7) .
C20A C19A C18A 108.4(5) .
C45A C44A C43A 109.3(6) .
C45A C44A C65A 120.3(7) .
C43A C44A C65A 121.4(6) .
C60A C63A C67A 118.0(6) .
C60A C63A C62A 117.4(6) .
C67A C63A C62A 119.5(7) .
C8A C64A C45A 119.3(7) .
C8A C64A C34A 118.5(7) .
C45A C64A C34A 115.0(6) .
C55A C54A C53A 107.1(6) .
C55A C54A C62A 121.6(6) .
C53A C54A C62A 122.4(6) .
C26A C68A C19A 117.1(7) .
C26A C68A C69A 118.6(6) .
C19A C68A C69A 117.9(7) .
C68A C26A C27A 120.7(6) .
C68A C26A C30A 123.6(7) .
C27A C26A C30A 106.1(7) .
C65A C55A C54A 120.9(7) .
C65A C55A C51A 122.3(6) .
C54A C55A C51A 108.6(7) .
C78A C37A C36A 122.5(6) .
C78A C37A C38A 120.2(9) .
C36A C37A C38A 108.0(9) .
C29A C30A C32A 121.3(7) .
C29A C30A C26A 108.8(7) .
C32A C30A C26A 116.3(8) .
C64A C34A C35A 118.9(8) .
C64A C34A C33A 123.2(8) .
C35A C34A C33A 109.1(7) .
C55A C65A C9A 117.7(6) .
C55A C65A C44A 117.4(6) .
C9A C65A C44A 118.0(6) .
C33A C70A C41A 116.2(7) .
C33A C70A C71A 119.3(7) .
C41A C70A C71A 118.6(6) .
C62A C10A C9A 123.5(6) .
C62A C10A C6A 120.3(7) .
C9A C10A C6A 108.4(7) .
C32A C31A C35A 108.4(7) .
C32A C31A C69A 122.7(9) .
C35A C31A C69A 119.3(9) .
C24A C66A C7A 117.5(6) .
C24A C66A C35A 117.3(7) .
C7A C66A C35A 118.1(6) .
C66A C35A C34A 122.0(7) .
C66A C35A C31A 121.8(7) .
C34A C35A C31A 107.4(7) .
C30A C29A C71A 123.4(7) .
C30A C29A C28A 107.8(7) .
C71A C29A C28A 119.2(7) .
C69A C23A C22A 123.2(7) .
C69A C23A C24A 120.6(6) .
C22A C23A C24A 107.7(7) .
C12A C13A C79A 121.1(8) .
C12A C13A C14A 107.8(8) .
C79A C13A C14A 120.8(6) .
C23A C69A C31A 118.0(8) .
C23A C69A C68A 118.2(6) .
C31A C69A C68A 116.9(8) .
C42A C40A C39A 120.8(8) .
C42A C40A C36A 117.5(8) .
C39A C40A C36A 109.5(9) .
C71A C36A C40A 123.3(7) .
C71A C36A C37A 120.4(5) .
C40A C36A C37A 106.4(7) .
C40A C42A C41A 121.6(6) .
C40A C42A C43A 118.2(7) .
C41A C42A C43A 108.3(5) .
C36A C71A C29A 118.4(6) .
C36A C71A C70A 117.9(6) .
C29A C71A C70A 117.1(7) .
C5A C59A C60A 119.8(5) .
C5A C59A C58A 122.7(7) .
C60A C59A C58A 108.9(7) .
C44A C43A C72A 120.7(6) .
C44A C43A C42A 107.4(6) .
C72A C43A C42A 122.5(6) .
C49A C48A C73A 124.0(7) .
C49A C48A C47A 108.9(6) .
C73A C48A C47A 118.4(6) .
C72A C51A C52A 122.5(7) .
C72A C51A C55A 120.1(6) .
C52A C51A C55A 108.0(7) .
C56A C53A C52A 122.3(6) .
C56A C53A C54A 117.1(6) .
C52A C53A C54A 108.4(5) .
C49A C52A C51A 118.9(6) .
C49A C52A C53A 118.3(5) .
C51A C52A C53A 107.7(6) .
C65A C9A C10A 120.4(5) .
C65A C9A C8A 120.7(8) .
C10A C9A C8A 108.2(7) .
C50A C57A C58A 121.2(7) .
C50A C57A C56A 120.1(5) .
C58A C57A C56A 108.4(6) .
C47A C46A C50A 108.5(5) .
C47A C46A C80A 121.1(6) .
C50A C46A C80A 121.8(6) .
C57A C50A C46A 117.6(5) .
C57A C50A C49A 121.8(7) .
C46A C50A C49A 108.1(5) .
C53A C56A C60A 122.0(6) .
C53A C56A C57A 118.7(6) .
C60A C56A C57A 108.6(5) .
C43A C72A C51A 117.2(5) .
C43A C72A C73A 117.7(6) .
C51A C72A C73A 118.5(6) .
C73A C39A C40A 122.3(7) .
C73A C39A C38A 119.5(10) .
C40A C39A C38A 108.2(9) .
C63A C60A C56A 122.8(6) .
C63A C60A C59A 121.9(6) .
C56A C60A C59A 107.3(5) .
C72B C38B C39B 123.0(6) .
C72B C38B C37B 121.1(6) .
C39B C38B C37B 106.1(6) .
C64B C49B C50B 121.1(9) .
C64B C49B C48B 122.6(6) .
C50B C49B C48B 107.1(9) .
C37B C50B C46B 120.6(12) .
C37B C50B C49B 119.1(12) .
C46B C50B C49B 109.5(11) .
C19B C63B C13B 118.0(7) .
C19B C63B C40B 117.1(8) .
C13B C63B C40B 117.7(7) .
C4B C21B C22B 119.9(6) .
C4B C21B C25B 119.2(8) .
C22B C21B C25B 109.7(9) .
C65B C28B C27B 122.8(7) .
C65B C28B C29B 124.3(7) .
C27B C28B C29B 105.2(8) .
C21B C4B C3B 120.7(9) .
C21B C4B C5B 120.9(7) .
C3B C4B C5B 109.1(9) .
C36B C40B C39B 107.7(7) .
C36B C40B C63B 121.2(8) .
C39B C40B C63B 120.9(8) .
C70B C39B C40B 120.2(7) .
C70B C39B C38B 120.3(6) .
C40B C39B C38B 109.1(7) .
C55B C54B C53B 108.0(8) .
C55B C54B C64B 123.3(7) .
C53B C54B C64B 118.8(8) .
C11B C15B C77B 119.7(8) .
C11B C15B C14B 110.1(11) .
C77B C15B C14B 120.4(7) .
C49B C64B C54B 116.5(7) .
C49B C64B C72B 119.4(7) .
C54B C64B C72B 117.6(7) .
C56B C2B C3B 118.9(9) .
C56B C2B C1B 123.7(5) .
C3B C2B C1B 110.5(8) .
C67B C46B C50B 120.8(8) .
C67B C46B C47B 122.3(8) .
C50B C46B C47B 106.0(10) .
C65B C8B C7B 122.1(7) .
C65B C8B C9B 119.6(9) .
C7B C8B C9B 107.1(9) .
C2A C1A C5A 104.7(4) .
C2A C1A C1 127.1(4) .
C5A C1A C1 128.3(4) .
C2A C1A C76A 115.5(4) .
C5A C1A C76A 112.2(4) .
C1 C1A C76A 49.5(2) .
C30B C17B C16B 119.4(6) .
C30B C17B C18B 117.0(8) .
C16B C17B C18B 106.4(8) .
C28B C65B C47B 117.3(9) .
C28B C65B C8B 117.2(6) .
C47B C65B C8B 118.0(10) .
C9B C66B C48B 124.0(11) .
C9B C66B C53B 114.2(10) .
C48B C66B C53B 115.7(8) .
C31B C5B C4B 119.1(6) .
C31B C5B C1B 124.0(6) .
C4B C5B C1B 108.8(6) .
C46B C67B C80B 119.6(6) .
C46B C67B C29B 117.5(7) .
C80B C67B C29B 116.1(7) .
C66B C48B C47B 120.7(9) .
C66B C48B C49B 121.8(8) .
C47B C48B C49B 106.4(9) .
C73B C60B C59B 122.7(6) .
C73B C60B C56B 123.1(7) .
C59B C60B C56B 105.4(6) .
C45B C44B C70B 122.0(7) .
C45B C44B C43B 108.5(7) .
C70B C44B C43B 121.4(8) .
C57B C68B C71B 117.5(7) .
C57B C68B C61B 120.7(7) .
C71B C68B C61B 118.9(5) .
C50B C37B C36B 119.9(9) .
C50B C37B C38B 120.8(8) .
C36B C37B C38B 109.1(6) .
C3B C69B C75B 117.8(7) .
C3B C69B C73B 115.7(8) .
C75B C69B C73B 120.7(5) .
C22B C35B C34B 119.7(6) .
C22B C35B C31B 121.0(6) .
C34B C35B C31B 108.8(6) .
C37B C36B C40B 107.9(7) .
C37B C36B C80B 121.0(7) .
C40B C36B C80B 121.5(7) .
C2B C56B C60B 118.9(6) .
C2B C56B C57B 121.3(8) .
C60B C56B C57B 110.2(8) .
C39B C70B C14B 120.0(7) .
C39B C70B C44B 117.2(6) .
C14B C70B C44B 116.5(6) .
C70B C14B C15B 121.7(7) .
C70B C14B C13B 118.7(10) .
C15B C14B C13B 107.9(9) .
C7B C71B C68B 118.6(7) .
C7B C71B C27B 118.3(7) .
C68B C71B C27B 118.3(6) .
C27B C26B C58B 118.1(7) .
C27B C26B C30B 110.5(6) .
C58B C26B C30B 119.0(8) .
C38B C72B C43B 116.4(7) .
C38B C72B C64B 118.5(6) .
C43B C72B C64B 118.4(7) .
C35B C22B C21B 119.1(6) .
C35B C22B C23B 120.8(7) .
C21B C22B C23B 107.5(7) .
C60B C73B C74B 119.0(7) .
C60B C73B C69B 118.4(7) .
C74B C73B C69B 117.7(7) .
C26B C58B C59B 120.7(7) .
C26B C58B C57B 119.2(8) .
C59B C58B C57B 109.4(8) .
C30B C29B C67B 124.8(9) .
C30B C29B C28B 110.1(8) .
C67B C29B C28B 117.4(8) .
C63B C19B C20B 122.0(8) .
C63B C19B C18B 122.1(7) .
C20B C19B C18B 108.1(8) .
C12B C74B C73B 120.7(7) .
C12B C74B C20B 115.8(7) .
C73B C74B C20B 116.3(7) .
C17B C30B C29B 118.6(7) .
C17B C30B C26B 120.3(7) .
C29B C30B C26B 104.6(7) .
C5B C1B C2B 103.9(5) .
C5B C1B C1 127.1(4) .
C2B C1B C1 129.0(4) .
C5B C1B C61B 114.7(4) .
C2B C1B C61B 113.2(5) .
C1 C1B C61B 50.4(3) .
C26B C27B C28B 109.2(6) .
C26B C27B C71B 123.3(8) .
C28B C27B C71B 119.3(7) .
C74B C12B C13B 123.2(6) .
C74B C12B C11B 122.1(11) .
C13B C12B C11B 106.7(11) .
C16B C20B C19B 107.3(7) .
C16B C20B C74B 124.7(6) .
C19B C20B C74B 120.2(7) .
C63B C13B C14B 122.1(8) .
C63B C13B C12B 120.0(6) .
C14B C13B C12B 107.8(7) .
C20B C16B C59B 116.1(6) .
C20B C16B C17B 110.9(6) .
C59B C16B C17B 120.6(7) .
C44B C43B C72B 120.9(9) .
C44B C43B C42B 107.5(8) .
C72B C43B C42B 123.1(8) .
C52B C53B C54B 107.8(7) .
C52B C53B C66B 121.9(7) .
C54B C53B C66B 123.4(7) .
C6B C7B C71B 122.4(9) .
C6B C7B C8B 109.4(7) .
C71B C7B C8B 119.2(10) .
C58B C59B C16B 119.8(7) .
C58B C59B C60B 109.5(6) .
C16B C59B C60B 120.8(7) .
C78B C34B C35B 122.6(7) .
C78B C34B C33B 120.5(7) .
C35B C34B C33B 107.9(5) .
C80B C18B C17B 124.6(10) .
C80B C18B C19B 120.1(6) .
C17B C18B C19B 106.8(8) .
C45B C41B C76B 122.0(8) .
C45B C41B C42B 106.5(7) .
C76B C41B C42B 122.3(8) .
C79B C33B C32B 122.7(6) .
C79B C33B C34B 120.6(6) .
C32B C33B C34B 107.6(6) .
C11B C75B C25B 114.7(11) .
C11B C75B C69B 120.6(11) .
C25B C75B C69B 119.2(6) .
C62B C32B C31B 123.0(6) .
C62B C32B C33B 119.4(7) .
C31B C32B C33B 107.9(6) .
C23B C76B C78B 119.1(5) .
C23B C76B C41B 113.9(7) .
C78B C76B C41B 119.4(7) .
C24B C77B C15B 119.6(6) .
C24B C77B C45B 115.6(6) .
C15B C77B C45B 118.4(6) .
C34B C78B C51B 119.0(7) .
C34B C78B C76B 117.7(7) .
C51B C78B C76B 117.1(6) .
C48B C47B C46B 110.9(12) .
C48B C47B C65B 120.3(12) .
C46B C47B C65B 120.3(13) .
C15B C11B C75B 124.1(11) .
C15B C11B C12B 107.5(16) .
C75B C11B C12B 118.1(17) .
C42B C55B C54B 118.0(7) .
C42B C55B C51B 119.2(8) .
C54B C55B C51B 106.4(7) .
C53B C52B C51B 109.7(6) .
C53B C52B C79B 121.1(7) .
C51B C52B C79B 121.2(7) .
C52B C51B C78B 119.0(6) .
C52B C51B C55B 107.8(7) .
C78B C51B C55B 124.1(7) .
C79B C10B C9B 119.9(9) .
C79B C10B C6B 119.6(6) .
C9B C10B C6B 111.3(9) .
C75B C25B C21B 121.4(9) .
C75B C25B C24B 121.7(11) .
C21B C25B C24B 106.1(10) .
C33B C79B C10B 118.3(6) .
C33B C79B C52B 118.9(7) .
C10B C79B C52B 116.0(7) .
C5B C31B C32B 121.7(6) .
C5B C31B C35B 119.6(6) .
C32B C31B C35B 107.7(6) .
C55B C42B C43B 119.5(7) .
C55B C42B C41B 117.6(8) .
C43B C42B C41B 107.2(7) .
C4B C3B C69B 121.6(9) .
C4B C3B C2B 106.7(12) .
C69B C3B C2B 124.1(13) .
C24B C23B C22B 108.9(7) .
C24B C23B C76B 121.3(6) .
C22B C23B C76B 119.9(6) .
C44B C45B C77B 120.8(7) .
C44B C45B C41B 109.8(6) .
C77B C45B C41B 122.1(7) .
C77B C24B C23B 123.8(7) .
C77B C24B C25B 118.4(8) .
C23B C24B C25B 107.7(8) .
C68B C57B C58B 123.3(9) .
C68B C57B C56B 123.3(12) .
C58B C57B C56B 103.9(10) .
C66B C9B C10B 126.3(13) .
C66B C9B C8B 117.2(12) .
C10B C9B C8B 104.6(12) .
C62B C6B C7B 122.1(8) .
C62B C6B C10B 122.5(7) .
C7B C6B C10B 107.6(7) .
C5 C9 C4 108.68(19) .
C5 C9 C10 109.1(2) .
C4 C9 C10 109.6(2) .
C5 C9 H8 109.8 .
C4 C9 H8 109.8 .
C10 C9 H8 109.8 .
C9 C5 C3 110.2(2) .
C9 C5 H9 109.6 .
C3 C5 H9 109.6 .
C9 C5 H10 109.6 .
C3 C5 H10 109.6 .
H9 C5 H10 108.1 .
C2 C4 C9 109.8(2) .
C2 C4 H11 109.7 .
C9 C4 H11 109.7 .
C2 C4 H12 109.7 .
C9 C4 H12 109.7 .
H11 C4 H12 108.2 .
C3 C7 C8 109.37(19) .
C3 C7 H13 109.8 .
C8 C7 H13 109.8 .
C3 C7 H14 109.8 .
C8 C7 H14 109.8 .
H13 C7 H14 108.2 .
C4A C67A C63A 118.1(6) .
C4A C67A C61A 117.7(6) .
C63A C67A C61A 119.4(5) .
C39A C73A C48A 118.0(5) .
C39A C73A C72A 118.4(5) .
C48A C73A C72A 116.9(6) .
C16A C2A C3A 118.8(5) .
C16A C2A C1A 123.8(5) .
C3A C2A C1A 108.8(5) .
C3W C2W C1W 110.9(19) .
C3W C2W H17 124.6 .
C1W C2W H17 124.6 .
C5W C6W C1W 110(3) .
C5W C6W Cl2W 135.2(19) .
C1W C6W Cl2W 115.2(16) .
C5W C4W C3W 107(2) .
C5W C4W H18 126.7 .
C3W C4W H18 126.7 .
C1X C6X C5X 120.5(10) .
C1X C6X Cl2X 126.3(13) .
C5X C6X Cl2X 113.1(13) .
C6X C5X C4X 117.0(9) .
C6X C5X H19 121.5 .
C4X C5X H19 121.5 .
C6X C1X C2X 121.4(10) .
C6X C1X Cl1X 122.6(13) .
C2X C1X Cl1X 115.8(12) .
C1X C2X C3X 117.5(9) .
C1X C2X H20 121.3 .
C3X C2X H20 121.3 .
C3X C4X C5X 122.2(10) .
C3X C4X H21 118.9 .
C5X C4X H21 118.9 .
C4X C3X C2X 121.1(10) .
C4X C3X H22 119.4 .
C2X C3X H22 119.4 .
C4Z C5Z C6Z 115.6(7) .
C4Z C5Z H23 122.2 .
C6Z C5Z H23 122.2 .
C5Z C4Z C3Z 122.2(6) .
C5Z C4Z H24 118.9 .
C3Z C4Z H24 118.9 .
C1Z C6Z C5Z 121.5(6) .
C1Z C6Z Cl2Z 120.9(5) .
C5Z C6Z Cl2Z 117.5(5) .
C6Z C1Z C2Z 120.9(7) .
C6Z C1Z Cl1Z 119.7(6) .
C2Z C1Z Cl1Z 119.4(9) .
C2Z C3Z C4Z 119.7(8) .
C2Z C3Z H25 120.1 .
C4Z C3Z H25 120.1 .
C3Z C2Z C1Z 119.7(8) .
C3Z C2Z H26 120.2 .
C1Z C2Z H26 120.2 .
C18B C80B C36B 116.9(7) .
C18B C80B C67B 118.6(8) .
C36B C80B C67B 118.1(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3W C2W 1.329(15) .
C3W C4W 1.355(16) .
C3W H15 0.9300 .
C1W C2W 1.365(18) .
C1W C6W 1.372(17) .
C1W H16 0.9300 .
C5W C6W 1.351(19) .
C5W C4W 1.351(18) .
C5W Cl1W 1.79(4) .
S1S C1S 1.5526(8) .
C1S S1S 1.5526(8) 3_657
C2 C4 1.517(5) .
C2 C1 1.541(3) .
C2 C6 1.541(5) .
C2 H1 0.9800 .
C6 C8 1.517(4) .
C6 H2 0.9700 .
C6 H3 0.9700 .
C10 C8 1.522(4) .
C10 C9 1.537(3) .
C10 H4 0.9700 .
C10 H5 0.9700 .
C3 C1 1.524(3) .
C3 C7 1.525(3) .
C3 C5 1.531(3) .
C3 H6 0.9800 .
C8 C7 1.542(3) .
C8 H7 0.9800 .
C1 C76A 1.413(5) .
C1 C61B 1.454(5) .
C1 C1A 1.600(6) .
C1 C1B 1.650(6) .
C1C C2C 1.168(5) .
C18A C75A 1.404(9) .
C18A C17A 1.434(8) .
C18A C19A 1.447(9) .
C15A C75A 1.378(10) .
C15A C14A 1.439(11) .
C15A C11A 1.448(10) .
C21A C3A 1.368(10) .
C21A C25A 1.419(15) .
C21A C22A 1.434(10) .
C61B C62B 1.499(8) .
C61B C68B 1.503(7) .
C61B C1B 1.756(8) .
C74A C11A 1.391(8) .
C74A C17A 1.428(8) .
C74A C76A 1.494(7) .
C12A C80A 1.418(13) .
C12A C13A 1.424(14) .
C12A C11A 1.450(18) .
C75A C27A 1.444(9) .
C76A C77A 1.491(6) .
C76A C1A 1.756(8) .
C62B C32B 1.405(9) .
C62B C6B 1.410(9) .
C5A C59A 1.355(7) .
C5A C4A 1.445(10) .
C5A C1A 1.478(6) .
C77A C58A 1.389(15) .
C77A C80A 1.455(6) .
C25A C61A 1.396(15) .
C25A C24A 1.51(2) .
C4A C67A 1.403(12) .
C4A C3A 1.450(13) .
C22A C20A 1.389(10) .
C22A C23A 1.436(9) .
C3A C2A 1.439(8) .
C17A C16A 1.441(8) .
C61A C6A 1.382(13) .
C61A C67A 1.466(8) .
C16A C2A 1.381(9) .
C16A C20A 1.476(9) .
C6A C10A 1.454(17) .
C6A C7A 1.456(17) .
C24A C66A 1.406(10) .
C24A C23A 1.459(12) .
C58A C57A 1.448(15) .
C58A C59A 1.462(10) .
C78A C14A 1.403(14) .
C78A C28A 1.424(10) .
C78A C37A 1.437(9) .
C27A C28A 1.409(9) .
C27A C26A 1.447(10) .
C14A C13A 1.441(14) .
C28A C29A 1.463(8) .
C79A C47A 1.386(9) .
C79A C38A 1.40(2) .
C79A C13A 1.430(7) .
C49A C48A 1.404(10) .
C49A C52A 1.425(9) .
C49A C50A 1.455(7) .
C47A C46A 1.427(8) .
C47A C48A 1.464(9) .
C80A C46A 1.441(7) .
C20A C19A 1.442(10) .
C8A C64A 1.397(18) .
C8A C7A 1.425(14) .
C8A C9A 1.458(16) .
C45A C64A 1.419(8) .
C45A C44A 1.427(10) .
C45A C41A 1.452(9) .
C41A C42A 1.419(9) .
C41A C70A 1.440(9) .
C32A C31A 1.392(13) .
C32A C30A 1.431(12) .
C32A C33A 1.477(14) .
C38A C39A 1.438(19) .
C38A C37A 1.452(18) .
C33A C70A 1.434(11) .
C33A C34A 1.439(12) .
C62A C10A 1.378(12) .
C62A C54A 1.457(10) .
C62A C63A 1.471(11) .
C7A C66A 1.409(9) .
C19A C68A 1.428(9) .
C44A C43A 1.429(10) .
C44A C65A 1.439(8) .
C63A C60A 1.417(9) .
C63A C67A 1.429(8) .
C64A C34A 1.426(8) .
C54A C55A 1.441(7) .
C54A C53A 1.450(8) .
C68A C26A 1.425(11) .
C68A C69A 1.468(11) .
C26A C30A 1.454(10) .
C55A C65A 1.390(9) .
C55A C51A 1.442(9) .
C37A C36A 1.451(8) .
C30A C29A 1.415(10) .
C34A C35A 1.432(11) .
C65A C9A 1.425(9) .
C70A C71A 1.454(9) .
C10A C9A 1.437(7) .
C31A C35A 1.456(11) .
C31A C69A 1.457(10) .
C66A C35A 1.429(10) .
C29A C71A 1.440(9) .
C23A C69A 1.408(11) .
C40A C42A 1.391(14) .
C40A C39A 1.414(14) .
C40A C36A 1.451(9) .
C36A C71A 1.418(9) .
C42A C43A 1.434(7) .
C59A C60A 1.438(7) .
C43A C72A 1.430(9) .
C48A C73A 1.450(9) .
C51A C72A 1.437(9) .
C51A C52A 1.437(8) .
C53A C56A 1.395(8) .
C53A C52A 1.448(9) .
C57A C50A 1.377(9) .
C57A C56A 1.450(9) .
C46A C50A 1.429(9) .
C56A C60A 1.419(9) .
C72A C73A 1.459(7) .
C39A C73A 1.410(8) .
C38B C72B 1.393(10) .
C38B C39B 1.439(10) .
C38B C37B 1.446(8) .
C49B C64B 1.422(10) .
C49B C50B 1.428(13) .
C49B C48B 1.457(9) .
C50B C37B 1.390(17) .
C50B C46B 1.42(2) .
C63B C19B 1.397(11) .
C63B C13B 1.421(10) .
C63B C40B 1.434(9) .
C21B C4B 1.389(11) .
C21B C22B 1.424(11) .
C21B C25B 1.432(12) .
C28B C65B 1.370(11) .
C28B C27B 1.452(10) .
C28B C29B 1.467(11) .
C4B C3B 1.422(19) .
C4B C5B 1.436(9) .
C40B C36B 1.430(11) .
C40B C39B 1.433(11) .
C39B C70B 1.422(9) .
C54B C55B 1.449(11) .
C54B C53B 1.454(9) .
C54B C64B 1.459(11) .
C15B C11B 1.40(2) .
C15B C77B 1.413(9) .
C15B C14B 1.430(15) .
C64B C72B 1.462(9) .
C2B C56B 1.358(7) .
C2B C3B 1.433(14) .
C2B C1B 1.469(7) .
C46B C67B 1.417(10) .
C46B C47B 1.428(18) .
C8B C65B 1.445(10) .
C8B C7B 1.453(12) .
C8B C9B 1.521(17) .
C1A C2A 1.467(7) .
C17B C30B 1.406(11) .
C17B C16B 1.439(11) .
C17B C18B 1.466(9) .
C65B C47B 1.437(15) .
C66B C9B 1.34(2) .
C66B C48B 1.404(13) .
C66B C53B 1.454(12) .
C5B C31B 1.368(9) .
C5B C1B 1.462(8) .
C67B C80B 1.447(10) .
C67B C29B 1.448(13) .
C48B C47B 1.40(2) .
C60B C73B 1.395(10) .
C60B C59B 1.436(10) .
C60B C56B 1.444(8) .
C44B C45B 1.411(10) .
C44B C70B 1.425(8) .
C44B C43B 1.433(12) .
C68B C57B 1.386(16) .
C68B C71B 1.451(7) .
C37B C36B 1.425(10) .
C69B C3B 1.426(18) .
C69B C75B 1.453(8) .
C69B C73B 1.470(9) .
C35B C22B 1.375(10) .
C35B C34B 1.424(10) .
C35B C31B 1.456(9) .
C36B C80B 1.437(11) .
C56B C57B 1.469(13) .
C70B C14B 1.423(14) .
C14B C13B 1.445(12) .
C71B C7B 1.417(12) .
C71B C27B 1.457(9) .
C26B C27B 1.387(12) .
C26B C58B 1.414(10) .
C26B C30B 1.470(9) .
C72B C43B 1.434(11) .
C22B C23B 1.435(9) .
C73B C74B 1.456(11) .
C58B C59B 1.425(10) .
C58B C57B 1.457(17) .
C29B C30B 1.436(14) .
C19B C20B 1.444(8) .
C19B C18B 1.468(13) .
C74B C12B 1.389(11) .
C74B C20B 1.469(11) .
C12B C13B 1.453(7) .
C12B C11B 1.49(2) .
C20B C16B 1.413(10) .
C16B C59B 1.425(9) .
C43B C42B 1.446(15) .
C53B C52B 1.397(10) .
C7B C6B 1.416(16) .
C34B C78B 1.416(9) .
C34B C33B 1.464(9) .
C18B C80B 1.412(12) .
C41B C45B 1.425(11) .
C41B C76B 1.455(10) .
C41B C42B 1.473(12) .
C33B C79B 1.378(10) .
C33B C32B 1.452(9) .
C75B C11B 1.41(2) .
C75B C25B 1.424(16) .
C32B C31B 1.447(9) .
C76B C23B 1.445(10) .
C76B C78B 1.453(10) .
C77B C24B 1.404(9) .
C77B C45B 1.418(9) .
C78B C51B 1.440(10) .
C55B C42B 1.431(10) .
C55B C51B 1.451(10) .
C52B C51B 1.431(10) .
C52B C79B 1.458(9) .
C10B C79B 1.388(10) .
C10B C9B 1.430(17) .
C10B C6B 1.444(10) .
C25B C24B 1.476(17) .
C23B C24B 1.419(11) .
C9 C5 1.530(3) .
C9 C4 1.533(4) .
C9 H8 0.9800 .
C5 H9 0.9700 .
C5 H10 0.9700 .
C4 H11 0.9700 .
C4 H12 0.9700 .
C7 H13 0.9700 .
C7 H14 0.9700 .
Cl2X C6X 1.463(18) .
Cl2W C6W 1.632(16) .
C2W H17 0.9300 .
C4W H18 0.9300 .
Cl1X C1X 1.61(2) .
C6X C1X 1.379(15) .
C6X C5X 1.399(15) .
C5X C4X 1.419(15) .
C5X H19 0.9300 .
C1X C2X 1.395(15) .
C2X C3X 1.414(15) .
C2X H20 0.9300 .
C4X C3X 1.328(14) .
C4X H21 0.9300 .
C3X H22 0.9300 .
Cl2Z C6Z 1.758(7) .
Cl1Z C1Z 1.749(10) .
C5Z C4Z 1.425(11) .
C5Z C6Z 1.439(13) .
C5Z H23 0.9300 .
C4Z C3Z 1.464(12) .
C4Z H24 0.9300 .
C6Z C1Z 1.414(16) .
C1Z C2Z 1.420(11) .
C3Z C2Z 1.362(7) .
C3Z H25 0.9300 .
C2Z H26 0.9300 .
C1D C2D 1.168(5) .
