#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/74/4117457.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_4117457
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            'C97.3 H16.8 Cl1.4 S2.2 Sc2'
_chemical_formula_weight         1395.59
_chemical_name_common            Sc2C2@C80Ad-G
_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                 100.2230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9836(2)
_cell_length_b                   21.6821(4)
_cell_length_c                   21.2588(4)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.46
_cell_volume                     4982.36(16)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 '
_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, 1990)'
_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 APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0352
_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            74402
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.8535
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       block
_exptl_crystal_F_000             2806
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    consr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1795
_refine_ls_number_reflns         11441
_refine_ls_number_restraints     3342
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0645P)²+10.5607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                9019
_reflns_number_total             11441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja210101f_si_005.cif
_cod_data_source_block           g_01a
_cod_original_formula_sum        'C97.30 H16.80 Cl1.40 S2.20 Sc2'
_cod_database_code               4117457
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
Sc1 Sc 0.07407(4) 0.08586(2) 0.33707(2) 0.01513(11) Uani 1 1 d . A 3
Sc2 Sc 0.29205(5) -0.04111(2) 0.22870(2) 0.01880(12) Uani 1 1 d . B 3
C1C C 0.1871(3) 0.04303(14) 0.24142(15) 0.0300(6) Uani 1 1 d U C 4
C2C C 0.1766(3) 0.01889(14) 0.29210(15) 0.0303(6) Uani 1 1 d U C 4
C1D C -0.2700(3) 0.30403(12) 0.45877(13) 0.0245(5) Uani 1 1 d U . .
H1 H -0.2969 0.2991 0.5005 0.029 Uiso 1 1 calc R . .
H2 H -0.3028 0.3437 0.4399 0.029 Uiso 1 1 calc R . .
C2D C -0.1281(3) 0.30427(12) 0.46836(13) 0.0230(5) Uani 1 1 d U . .
H3 H -0.0945 0.3389 0.4974 0.028 Uiso 1 1 calc R . .
C4D C -0.1284(2) 0.18951(11) 0.45310(12) 0.0173(5) Uani 1 1 d U F .
H4 H -0.0960 0.1495 0.4728 0.021 Uiso 1 1 calc R . .
C3D C -0.0773(3) 0.24286(12) 0.49735(12) 0.0216(5) Uani 1 1 d U . .
H5 H -0.1015 0.2372 0.5397 0.026 Uiso 1 1 calc R . .
H6 H 0.0141 0.2431 0.5034 0.026 Uiso 1 1 calc R . .
C6D C -0.3207(3) 0.25069(14) 0.41418(14) 0.0284(6) Uani 1 1 d U . .
H7 H -0.4131 0.2504 0.4079 0.034 Uiso 1 1 calc R . .
C5D C -0.2703(3) 0.18953(13) 0.44356(14) 0.0253(6) Uani 1 1 d U . .
H8 H -0.3036 0.1551 0.4151 0.030 Uiso 1 1 calc R . .
H9 H -0.2970 0.1835 0.4852 0.030 Uiso 1 1 calc R . .
C8D C -0.1385(3) 0.25951(12) 0.35849(13) 0.0246(5) Uani 1 1 d U F .
H10 H -0.1125 0.2656 0.3162 0.030 Uiso 1 1 calc R . .
C7D C -0.0871(3) 0.31191(12) 0.40361(14) 0.0281(6) Uani 1 1 d U . .
H11 H -0.1172 0.3519 0.3845 0.034 Uiso 1 1 calc R . .
H12 H 0.0043 0.3119 0.4097 0.034 Uiso 1 1 calc R . .
C9D C -0.2797(3) 0.25817(15) 0.34947(14) 0.0331(7) Uani 1 1 d U . .
H13 H -0.3120 0.2234 0.3211 0.040 Uiso 1 1 calc R . .
H14 H -0.3139 0.2970 0.3290 0.040 Uiso 1 1 calc R . .
C10D C -0.0878(2) 0.19708(11) 0.38755(11) 0.0158(4) Uani 1 1 d U . .
S1S S 0.38012(9) 0.02544(7) 0.95786(4) 0.0283(3) Uani 0.878(5) 1 d PU D 3
Cl1Z Cl 0.1342(2) -0.21647(8) 1.01952(7) 0.0549(5) Uani 0.60 1 d PU E 5
Cl2Z Cl 0.32150(18) -0.13149(7) 0.96558(9) 0.0596(5) Uani 0.60 1 d PU E 5
C1S C 0.5000 0.0000 1.0000 0.0328(9) Uani 1 2 d SU . .
C4Z C 0.2076(7) -0.3145(4) 0.8724(4) 0.0411(12) Uani 0.60 1 d PU E 5
H15 H 0.1904 -0.3553 0.8568 0.049 Uiso 0.60 1 calc PR E 5
C6Z C 0.3241(6) -0.2166(3) 0.8710(4) 0.0433(11) Uani 0.60 1 d PU E 5
H16 H 0.3799 -0.1906 0.8540 0.052 Uiso 0.60 1 calc PR E 5
C5Z C 0.2869(6) -0.2706(3) 0.8422(4) 0.0405(11) Uani 0.60 1 d PU E 5
H17 H 0.3106 -0.2809 0.8026 0.049 Uiso 0.60 1 calc PR E 5
C1Z C 0.2782(5) -0.1988(3) 0.9281(3) 0.0392(9) Uani 0.60 1 d PU E 5
C2Z C 0.1984(6) -0.2369(3) 0.9513(3) 0.0397(10) Uani 0.60 1 d PU E 5
C3Z C 0.1634(6) -0.2927(3) 0.9223(3) 0.0403(10) Uani 0.60 1 d PU E 5
H18 H 0.1044 -0.3169 0.9390 0.048 Uiso 0.60 1 calc PR E 5
C15A C 0.2729(6) 0.1510(3) 0.1307(3) 0.0260(10) Uani 0.575(2) 1 d PU F 1
C11A C 0.2783(7) 0.0944(3) 0.0947(3) 0.0241(10) Uani 0.575(2) 1 d PU F 1
C7A C -0.0352(6) 0.1452(3) 0.1596(3) 0.0226(10) Uani 0.575(2) 1 d PU F 1
C69A C 0.2141(6) -0.0130(3) 0.4601(3) 0.0229(10) Uani 0.575(2) 1 d PU F 1
C72A C -0.0800(5) -0.0803(3) 0.3220(3) 0.0254(9) Uani 0.575(2) 1 d PU F 1
C49A C -0.0940(6) -0.0269(3) 0.3601(3) 0.0227(9) Uani 0.575(2) 1 d PU F 1
C22A C 0.4916(6) -0.0880(3) 0.2741(5) 0.0212(11) Uani 0.575(2) 1 d PU F 1
C77A C 0.3855(7) -0.0037(5) 0.1265(4) 0.0211(10) Uani 0.575(2) 1 d PU F 1
C1A C -0.1201(11) 0.1391(5) 0.3468(5) 0.0149(11) Uani 0.575(2) 1 d PDU F 1
C62A C 0.2114(6) 0.1970(3) 0.3164(3) 0.0161(10) Uani 0.575(2) 1 d PU F 1
C25A C 0.4719(13) -0.0314(5) 0.1781(5) 0.0198(10) Uani 0.575(2) 1 d PU F 1
C2A C 0.0445(12) 0.1884(6) 0.3849(7) 0.0146(11) Uani 0.575(2) 1 d PDU F 1
C79A C 0.2725(7) -0.0371(4) 0.1004(5) 0.0220(11) Uani 0.575(2) 1 d PU F 1
C5A C -0.1091(6) 0.1436(3) 0.2796(4) 0.0159(10) Uani 0.575(2) 1 d PU F 1
C42A C 0.1249(9) 0.1490(3) 0.4277(5) 0.0148(10) Uani 0.575(2) 1 d PU F 1
C64A C 0.3652(6) 0.1766(3) 0.2429(3) 0.0214(10) Uani 0.575(2) 1 d PU F 1
C21A C 0.4549(12) -0.0924(6) 0.2051(9) 0.0207(10) Uani 0.575(2) 1 d PU F 1
C26A C 0.3427(10) -0.1254(6) 0.1801(4) 0.0211(10) Uani 0.575(2) 1 d PU F 1
C75A C 0.3104(6) -0.1506(3) 0.2940(3) 0.0214(10) Uani 0.575(2) 1 d PU F 1
C47A C -0.1117(7) 0.0783(4) 0.3735(3) 0.0173(10) Uani 0.575(2) 1 d PU F 1
C30A C 0.2541(10) -0.0964(3) 0.1295(4) 0.0219(11) Uani 0.575(2) 1 d PU F 1
C44A C 0.3043(6) 0.0901(3) 0.4505(3) 0.0204(10) Uani 0.575(2) 1 d PU F 1
C34A C 0.4936(5) -0.0317(3) 0.3950(3) 0.0249(10) Uani 0.575(2) 1 d PU F 1
C3A C 0.0834(7) 0.2000(4) 0.3231(3) 0.0146(9) Uani 0.575(2) 1 d PU F 1
C46A C -0.0176(6) 0.0553(4) 0.4265(3) 0.0182(10) Uani 0.575(2) 1 d PU F 1
C13A C 0.4505(6) 0.0995(3) 0.1762(3) 0.0220(10) Uani 0.575(2) 1 d PU F 1
C51A C 0.4151(6) 0.1517(3) 0.3590(3) 0.0214(10) Uani 0.575(2) 1 d PU F 1
C9A C 0.1589(7) 0.1737(3) 0.1388(3) 0.0237(10) Uani 0.575(2) 1 d PU F 1
C23A C 0.5426(7) -0.0278(3) 0.2881(4) 0.0214(11) Uani 0.575(2) 1 d PU F 1
C24A C 0.5308(8) 0.0066(3) 0.2304(3) 0.0198(10) Uani 0.575(2) 1 d PU F 1
C14A C 0.3760(6) 0.1533(3) 0.1811(3) 0.0213(10) Uani 0.575(2) 1 d PU F 1
C73A C 0.4225(5) -0.1177(3) 0.3192(3) 0.0218(10) Uani 0.575(2) 1 d PU F 1
C78A C 0.5200(6) 0.0728(3) 0.2299(3) 0.0189(10) Uani 0.575(2) 1 d PU F 1
C57A C -0.1330(5) -0.0170(3) 0.1636(3) 0.0279(10) Uani 0.575(2) 1 d PU F 1
C61A C 0.2985(7) 0.1735(3) 0.3693(3) 0.0179(10) Uani 0.575(2) 1 d PU F 1
C12A C 0.3866(6) 0.0617(4) 0.1237(3) 0.0231(10) Uani 0.575(2) 1 d PU F 1
C50A C -0.0095(5) -0.0109(3) 0.4162(3) 0.0198(9) Uani 0.575(2) 1 d PU F 1
C70A C 0.4150(6) 0.0649(3) 0.4345(3) 0.0233(10) Uani 0.575(2) 1 d PU F 1
C55A C 0.4719(6) 0.0988(3) 0.3914(3) 0.0226(10) Uani 0.575(2) 1 d PU F 1
C38A C 0.0199(6) -0.1193(2) 0.3457(4) 0.0257(9) Uani 0.575(2) 1 d PU F 1
C66A C -0.1415(6) 0.0928(3) 0.2358(3) 0.0191(10) Uani 0.575(2) 1 d PU F 1
C52A C 0.4463(6) 0.1538(3) 0.2960(3) 0.0198(10) Uani 0.575(2) 1 d PU F 1
C29A C 0.1321(7) -0.1118(3) 0.1399(3) 0.0238(10) Uani 0.575(2) 1 d PU F 1
C58A C -0.0691(5) -0.0729(3) 0.1553(4) 0.0265(10) Uani 0.575(2) 1 d PU F 1
C6A C 0.0208(5) 0.1867(3) 0.2083(3) 0.0212(10) Uani 0.575(2) 1 d PU F 1
C54A C 0.5392(5) 0.0673(3) 0.3485(3) 0.0216(10) Uani 0.575(2) 1 d PU F 1
C48A C -0.1469(6) 0.0279(3) 0.3302(3) 0.0189(9) Uani 0.575(2) 1 d PU F 1
C59A C -0.0597(5) -0.1089(3) 0.2122(3) 0.0277(10) Uani 0.575(2) 1 d PU F 1
C43A C 0.2524(7) 0.1454(3) 0.4206(3) 0.0172(10) Uani 0.575(2) 1 d PU F 1
C19A C -0.0220(6) 0.0362(3) 0.0907(3) 0.0283(10) Uani 0.575(2) 1 d PU F 1
C80A C 0.0276(6) -0.0731(3) 0.1179(3) 0.0269(10) Uani 0.575(2) 1 d PU F 1
C4A C -0.0129(6) 0.1864(3) 0.2681(4) 0.0167(10) Uani 0.575(2) 1 d PU F 1
C32A C 0.3310(6) -0.0386(3) 0.4504(3) 0.0235(10) Uani 0.575(2) 1 d PU F 1
C63A C 0.2432(6) 0.1995(3) 0.2522(3) 0.0186(10) Uani 0.575(2) 1 d PU F 1
C74A C 0.5434(6) 0.0027(3) 0.3492(3) 0.0239(10) Uani 0.575(2) 1 d PU F 1
C16A C 0.1716(6) 0.0631(3) 0.0704(3) 0.0268(10) Uani 0.575(2) 1 d PU F 1
C20A C 0.0551(7) 0.0867(4) 0.0810(3) 0.0264(11) Uani 0.575(2) 1 d PU F 1
C67A C -0.1069(6) 0.0952(3) 0.1727(3) 0.0243(10) Uani 0.575(2) 1 d PU F 1
C53A C 0.5249(6) 0.1017(3) 0.2906(3) 0.0224(10) Uani 0.575(2) 1 d PU F 1
C41A C 0.0943(6) 0.0882(3) 0.4519(4) 0.0169(10) Uani 0.575(2) 1 d PU F 1
C71A C 0.1027(7) -0.0459(3) 0.4351(3) 0.0211(9) Uani 0.575(2) 1 d PU F 1
C35A C 0.4340(6) -0.0896(3) 0.3817(3) 0.0245(10) Uani 0.575(2) 1 d PU F 1
C18A C 0.0455(6) -0.0204(4) 0.0836(3) 0.0272(11) Uani 0.575(2) 1 d PU F 1
C31A C 0.3346(6) -0.0945(3) 0.4165(3) 0.0245(9) Uani 0.575(2) 1 d PU F 1
C10A C 0.1458(6) 0.1993(3) 0.2002(3) 0.0220(10) Uani 0.575(2) 1 d PU F 1
C45A C 0.2089(6) 0.0529(3) 0.4653(3) 0.0200(10) Uani 0.575(2) 1 d PU F 1
C60A C -0.1226(5) -0.0760(3) 0.2558(4) 0.0263(9) Uani 0.575(2) 1 d PU F 1
C39A C 0.0849(7) -0.1527(2) 0.3020(3) 0.0269(9) Uani 0.575(2) 1 d PU F 1
C27A C 0.2722(6) -0.1524(3) 0.2247(3) 0.0216(10) Uani 0.575(2) 1 d PU F 1
C65A C -0.1714(5) 0.0344(3) 0.2625(3) 0.0213(10) Uani 0.575(2) 1 d PU F 1
C28A C 0.1421(6) -0.1462(3) 0.1973(3) 0.0244(10) Uani 0.575(2) 1 d PU F 1
C76A C 0.0458(6) -0.1447(2) 0.2359(4) 0.0268(10) Uani 0.575(2) 1 d PU F 1
C17A C 0.1669(6) -0.0024(3) 0.0734(3) 0.0264(11) Uani 0.575(2) 1 d PU F 1
C56A C -0.1656(5) -0.0196(3) 0.2252(3) 0.0263(9) Uani 0.575(2) 1 d PU F 1
C36A C 0.2277(7) -0.1262(3) 0.3923(3) 0.0221(10) Uani 0.575(2) 1 d PU F 1
C68A C -0.1033(6) 0.0389(4) 0.1356(3) 0.0255(11) Uani 0.575(2) 1 d PU F 1
C37A C 0.1097(6) -0.1029(2) 0.4011(3) 0.0260(9) Uani 0.575(2) 1 d PU F 1
C8A C 0.0487(6) 0.1415(3) 0.1137(3) 0.0276(10) Uani 0.575(2) 1 d PU F 1
C40A C 0.2140(6) -0.1552(2) 0.3308(3) 0.0250(9) Uani 0.575(2) 1 d PU F 1
S1Q S 0.3344(3) -0.23378(13) 0.82712(14) 0.0360(6) Uani 0.30 1 d PU G 3
S2Q S 0.2357(3) -0.33996(15) 0.90275(14) 0.0362(6) Uani 0.30 1 d PU G 3
S1P S 0.2276(5) -0.1828(2) 0.9987(2) 0.0712(12) Uani 0.30 1 d PDU H 3
S2P S 0.0174(5) -0.2757(2) 0.9744(2) 0.0715(12) Uani 0.30 1 d PDU H 3
C1P C 0.1195(10) -0.2290(5) 0.9941(7) 0.0457(16) Uani 0.30 1 d PDU H 3
C1Q C 0.2808(13) -0.2878(6) 0.8643(6) 0.0345(14) Uani 0.30 1 d PU G 3
C36B C 0.1784(9) -0.1347(3) 0.3726(4) 0.0262(11) Uani 0.425(2) 1 d PU F 2
C90 C 0.0195(8) -0.1341(4) 0.2092(4) 0.0248(11) Uani 0.425(2) 1 d PU F 2
C40B C 0.0610(9) -0.1078(4) 0.3782(5) 0.0256(11) Uani 0.425(2) 1 d PU F 2
C38B C 0.0459(8) -0.1480(3) 0.2759(5) 0.0265(11) Uani 0.425(2) 1 d PU F 2
C8B C 0.2074(8) 0.1835(4) 0.1531(4) 0.0232(11) Uani 0.425(2) 1 d PU F 2
C56B C -0.1252(7) 0.0071(5) 0.1449(4) 0.0238(12) Uani 0.425(2) 1 d PU F 2
C93 C -0.1107(7) -0.0720(4) 0.2942(5) 0.0251(11) Uani 0.425(2) 1 d PU F 2
C58B C -0.0770(7) -0.0927(4) 0.1853(5) 0.0257(11) Uani 0.425(2) 1 d PU F 2
C14B C 0.4129(8) 0.1517(4) 0.2023(4) 0.0225(11) Uani 0.425(2) 1 d PU F 2
C105 C 0.0560(8) -0.0533(4) 0.4169(4) 0.0241(11) Uani 0.425(2) 1 d PU F 2
C39B C -0.0215(8) -0.1163(4) 0.3184(4) 0.0274(11) Uani 0.425(2) 1 d PU F 2
C31B C 0.2862(8) -0.0553(4) 0.4440(4) 0.0259(11) Uani 0.425(2) 1 d PU F 2
C60B C -0.1710(7) -0.0001(4) 0.2032(4) 0.0247(11) Uani 0.425(2) 1 d PU F 2
C51B C 0.4655(8) 0.1408(4) 0.3172(4) 0.0219(11) Uani 0.425(2) 1 d PU F 2
C37B C 0.1692(9) -0.1579(3) 0.3089(4) 0.0257(11) Uani 0.425(2) 1 d PU F 2
C46B C -0.1239(7) -0.0208(4) 0.3360(4) 0.0218(11) Uani 0.425(2) 1 d PU F 2
C57B C -0.0699(8) -0.0520(4) 0.1335(4) 0.0272(11) Uani 0.425(2) 1 d PU F 2
C59B C -0.1432(7) -0.0610(4) 0.2291(4) 0.0265(11) Uani 0.425(2) 1 d PU F 2
C53B C 0.5347(8) 0.0474(4) 0.3635(4) 0.0245(12) Uani 0.425(2) 1 d PU F 2
C35B C 0.2858(11) -0.1097(4) 0.4043(4) 0.0246(12) Uani 0.425(2) 1 d PU F 2
C34B C 0.3940(8) -0.1068(4) 0.3740(4) 0.0265(11) Uani 0.425(2) 1 d PU F 2
C19B C 0.0083(9) 0.0596(5) 0.0836(4) 0.0247(12) Uani 0.425(2) 1 d PU F 2
C55B C 0.4244(8) 0.1347(4) 0.3765(4) 0.0233(12) Uani 0.425(2) 1 d PU F 2
C125 C 0.3971(8) 0.1708(4) 0.2649(4) 0.0205(12) Uani 0.425(2) 1 d PU F 2
C84 C 0.0326(8) -0.0521(5) 0.1004(4) 0.0243(12) Uani 0.425(2) 1 d PU F 2
C10B C 0.0037(8) 0.1632(4) 0.1612(4) 0.0229(11) Uani 0.425(2) 1 d PU F 2
C85 C -0.0810(8) 0.0619(4) 0.1247(4) 0.0257(12) Uani 0.425(2) 1 d PU F 2
C95 C -0.0812(8) 0.1163(4) 0.1663(4) 0.0209(12) Uani 0.425(2) 1 d PU F 2
C32B C 0.3951(9) -0.0204(4) 0.4393(4) 0.0258(12) Uani 0.425(2) 1 d PU F 2
C129 C 0.5361(9) 0.0617(4) 0.2488(4) 0.0219(12) Uani 0.425(2) 1 d PU F 2
C20B C 0.0955(9) 0.1060(4) 0.0823(4) 0.0266(12) Uani 0.425(2) 1 d PU F 2
C16B C 0.2146(10) 0.0787(4) 0.0761(4) 0.0232(12) Uani 0.425(2) 1 d PU F 2
C18B C 0.0693(9) 0.0011(4) 0.0749(4) 0.0254(12) Uani 0.425(2) 1 d PU F 2
C33B C 0.4635(8) -0.0527(5) 0.3967(4) 0.0258(12) Uani 0.425(2) 1 d PU F 2
C15B C 0.3193(9) 0.1569(4) 0.1475(5) 0.0228(12) Uani 0.425(2) 1 d PU F 2
C126 C 0.2765(8) 0.1969(4) 0.2711(4) 0.0196(11) Uani 0.425(2) 1 d PU F 2
C117 C 0.3941(8) 0.0439(4) 0.4415(4) 0.0241(12) Uani 0.425(2) 1 d PU F 2
C50B C -0.0475(8) -0.0133(4) 0.3966(4) 0.0214(11) Uani 0.425(2) 1 d PU F 2
C102 C 0.2713(8) -0.1550(4) 0.2763(4) 0.0241(11) Uani 0.425(2) 1 d PU F 2
C9B C 0.0943(10) 0.1586(4) 0.1204(4) 0.0223(12) Uani 0.425(2) 1 d PU F 2
C21B C 0.5372(11) -0.0049(5) 0.2441(5) 0.0207(12) Uani 0.425(2) 1 d PU F 2
C11B C 0.3227(8) 0.1034(4) 0.1073(4) 0.0237(11) Uani 0.425(2) 1 d PU F 2
C47B C -0.1618(8) 0.0380(4) 0.3093(4) 0.0198(11) Uani 0.425(2) 1 d PU F 2
C7B C 0.1897(8) 0.2045(4) 0.2163(4) 0.0199(11) Uani 0.425(2) 1 d PU F 2
C114 C 0.5291(8) -0.0174(4) 0.3577(5) 0.0248(12) Uani 0.425(2) 1 d PU F 2
C140 C 0.3853(9) -0.1298(4) 0.3104(4) 0.0235(12) Uani 0.425(2) 1 d PU F 2
C26B C 0.1217(8) -0.1362(4) 0.1747(4) 0.0238(11) Uani 0.425(2) 1 d PU F 2
C54B C 0.4651(8) 0.0784(4) 0.4057(4) 0.0237(12) Uani 0.425(2) 1 d PU F 2
C25B C 0.5315(10) -0.0437(4) 0.2959(5) 0.0231(12) Uani 0.425(2) 1 d PU F 2
C12B C 0.4210(8) 0.0652(5) 0.1376(4) 0.0226(11) Uani 0.425(2) 1 d PU F 2
C41B C 0.2818(9) 0.0714(4) 0.4545(4) 0.0213(12) Uani 0.425(2) 1 d PU F 2
C52B C 0.5355(8) 0.0869(4) 0.3104(5) 0.0232(12) Uani 0.425(2) 1 d PU F 2
C17B C 0.1977(8) 0.0140(4) 0.0720(4) 0.0242(12) Uani 0.425(2) 1 d PU F 2
C22B C 0.4789(18) -0.0370(8) 0.1871(6) 0.0202(11) Uani 0.425(2) 1 d PU F 2
C138 C 0.2969(10) -0.0264(5) 0.1008(6) 0.0220(12) Uani 0.425(2) 1 d PU F 2
C45B C 0.2453(10) 0.1300(4) 0.4303(5) 0.0184(12) Uani 0.425(2) 1 d PU F 2
C13B C 0.4815(8) 0.0945(4) 0.1960(5) 0.0217(12) Uani 0.425(2) 1 d PU F 2
C23B C 0.4425(17) -0.0983(8) 0.2043(12) 0.0211(11) Uani 0.425(2) 1 d PU F 2
C28B C 0.2580(14) -0.0852(5) 0.1207(6) 0.0224(11) Uani 0.425(2) 1 d PU F 2
C27B C 0.1281(9) -0.0965(4) 0.1228(4) 0.0235(12) Uani 0.425(2) 1 d PU F 2
C44B C 0.1146(12) 0.1370(5) 0.4313(7) 0.0159(11) Uani 0.425(2) 1 d PU F 2
C4B C 0.0183(8) 0.1944(5) 0.2746(5) 0.0167(11) Uani 0.425(2) 1 d PU F 2
C43B C 0.0647(9) 0.0780(5) 0.4464(5) 0.0173(11) Uani 0.425(2) 1 d PU F 2
C42B C 0.1746(8) 0.0380(4) 0.4619(4) 0.0205(11) Uani 0.425(2) 1 d PU F 2
C6B C 0.0614(8) 0.1979(4) 0.2169(4) 0.0201(11) Uani 0.425(2) 1 d PU F 2
C49B C -0.0483(8) 0.0523(5) 0.4130(4) 0.0181(11) Uani 0.425(2) 1 d PU F 2
C148 C 0.4103(10) -0.0004(7) 0.1348(6) 0.0207(11) Uani 0.425(2) 1 d PU F 2
C29B C 0.3286(14) -0.1227(8) 0.1699(6) 0.0215(11) Uani 0.425(2) 1 d PU F 2
C48B C -0.1269(10) 0.0836(6) 0.3586(4) 0.0168(11) Uani 0.425(2) 1 d PU F 2
C155 C 0.1695(10) -0.0274(4) 0.4503(4) 0.0229(12) Uani 0.425(2) 1 d PU F 2
C24B C 0.4681(10) -0.0999(5) 0.2739(7) 0.0227(12) Uani 0.425(2) 1 d PU F 2
C30B C 0.2424(9) -0.1507(4) 0.2064(4) 0.0223(11) Uani 0.425(2) 1 d PU F 2
C158 C 0.2359(8) 0.1912(4) 0.3338(4) 0.0171(11) Uani 0.425(2) 1 d PU F 2
C157 C 0.3083(9) 0.1604(4) 0.3855(4) 0.0195(12) Uani 0.425(2) 1 d PU F 2
C159 C -0.1716(8) 0.0519(4) 0.2441(4) 0.0216(11) Uani 0.425(2) 1 d PU F 2
C160 C -0.1259(8) 0.1107(4) 0.2258(4) 0.0190(12) Uani 0.425(2) 1 d PU F 2
C5B C -0.0883(9) 0.1558(4) 0.2760(6) 0.0163(11) Uani 0.425(2) 1 d PU F 2
C3B C 0.1052(10) 0.1998(6) 0.3351(5) 0.0160(11) Uani 0.425(2) 1 d PU F 2
C1B C -0.1168(16) 0.1464(7) 0.3397(7) 0.0160(12) Uani 0.425(2) 1 d PDU F 2
C2B C 0.0520(16) 0.1837(8) 0.3905(9) 0.0141(12) Uani 0.425(2) 1 d PDU F 2
C33A C 0.4278(5) 0.0007(3) 0.4382(3) 0.0250(10) Uani 0.575(2) 1 d PU F 1
S3 S 0.3723(8) -0.0122(9) 0.9577(4) 0.054(3) Uani 0.122(5) 1 d PU D 4
C5Y C 0.351(2) -0.1549(11) 0.9249(13) 0.0385(19) Uani 0.10 1 d PDU I 4
H19 H 0.4099 -0.1243 0.9187 0.046 Uiso 0.10 1 calc PR I 4
C4Y C 0.289(3) -0.1511(13) 0.9759(14) 0.0382(19) Uani 0.10 1 d PDU I 4
H20 H 0.3061 -0.1179 1.0053 0.046 Uiso 0.10 1 calc PR I 4
C1Y C 0.240(3) -0.2480(12) 0.8917(13) 0.0393(12) Uani 0.10 1 d PDU I 4
Cl3 Cl 0.0647(10) -0.2901(5) 0.9549(5) 0.0452(17) Uani 0.10 1 d PU I 4
Cl4 Cl 0.1986(9) -0.3086(5) 0.8418(5) 0.0404(18) Uani 0.10 1 d PU I 4
C3Y C 0.203(3) -0.1948(15) 0.9847(15) 0.0431(15) Uani 0.10 1 d PDU I 4
H21 H 0.1603 -0.1915 1.0197 0.052 Uiso 0.10 1 calc PR I 4
C6Y C 0.326(3) -0.2039(12) 0.8829(13) 0.0387(17) Uani 0.10 1 d PDU I 4
H22 H 0.3690 -0.2073 0.8479 0.046 Uiso 0.10 1 calc PR I 4
C2Y C 0.178(3) -0.2437(14) 0.9425(14) 0.0411(14) Uani 0.10 1 d PDU I 4
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
_geom_angle_site_symmetry_3
C6D C1D C2D 109.4(2) . .
C6D C1D H1 109.8 . .
C2D C1D H1 109.8 . .
C6D C1D H2 109.8 . .
C2D C1D H2 109.8 . .
H1 C1D H2 108.2 . .
C3D C2D C7D 108.2(2) . .
C3D C2D C1D 109.8(2) . .
C7D C2D C1D 109.5(2) . .
C3D C2D H3 109.8 . .
C7D C2D H3 109.8 . .
C1D C2D H3 109.8 . .
C3D C4D C5D 109.4(2) . .
C3D C4D C10D 109.9(2) . .
C5D C4D C10D 109.2(2) . .
C3D C4D H4 109.4 . .
C5D C4D H4 109.4 . .
C10D C4D H4 109.4 . .
C2D C3D C4D 110.0(2) . .
C2D C3D H5 109.7 . .
C4D C3D H5 109.7 . .
C2D C3D H6 109.7 . .
C4D C3D H6 109.7 . .
H5 C3D H6 108.2 . .
C5D C6D C9D 108.5(2) . .
C5D C6D C1D 109.6(2) . .
C9D C6D C1D 110.1(3) . .
C5D C6D H7 109.5 . .
C9D C6D H7 109.5 . .
C1D C6D H7 109.5 . .
C6D C5D C4D 109.9(2) . .
C6D C5D H8 109.7 . .
C4D C5D H8 109.7 . .
C6D C5D H9 109.7 . .
C4D C5D H9 109.7 . .
H8 C5D H9 108.2 . .
C7D C8D C9D 110.2(2) . .
C7D C8D C10D 109.4(2) . .
C9D C8D C10D 108.5(2) . .
C7D C8D H10 109.5 . .
C9D C8D H10 109.5 . .
C10D C8D H10 109.5 . .
C8D C7D C2D 110.5(2) . .
C8D C7D H11 109.6 . .
C2D C7D H11 109.6 . .
C8D C7D H12 109.6 . .
C2D C7D H12 109.6 . .
H11 C7D H12 108.1 . .
C8D C9D C6D 110.0(2) . .
C8D C9D H13 109.7 . .
C6D C9D H13 109.7 . .
C8D C9D H14 109.7 . .
C6D C9D H14 109.7 . .
H13 C9D H14 108.2 . .
C2A C10D C1B 88.4(10) . .
C2A C10D C1A 90.2(6) . .
C1B C10D C1A 8.5(8) . .
C2A C10D C4D 117.6(6) . .
C1B C10D C4D 118.4(6) . .
C1A C10D C4D 110.4(4) . .
C2A C10D C8D 112.5(5) . .
C1B C10D C8D 110.6(6) . .
C1A C10D C8D 117.4(4) . .
C4D C10D C8D 108.18(19) . .
C2A C10D C2B 5.6(12) . .
C1B C10D C2B 88.8(8) . .
C1A C10D C2B 89.8(10) . .
C4D C10D C2B 112.6(7) . .
C8D C10D C2B 117.5(7) . .
S3 C1S S3 180.000(3) 3_657 .
S3 C1S S1S 149.3(6) 3_657 .
S3 C1S S1S 30.7(6) . .
S3 C1S S1S 30.7(6) 3_657 3_657
S3 C1S S1S 149.3(6) . 3_657
S1S C1S S1S 180.00(6) . 3_657
C3Z C4Z C5Z 115.8(6) . .
C3Z C4Z H15 122.1 . .
C5Z C4Z H15 122.1 . .
C5Z C6Z C1Z 119.3(7) . .
C5Z C6Z H16 120.3 . .
C1Z C6Z H16 120.3 . .
C6Z C5Z C4Z 120.3(7) . .
C6Z C5Z H17 119.8 . .
C4Z C5Z H17 119.8 . .
C2Z C1Z C6Z 119.0(6) . .
C2Z C1Z Cl2Z 119.9(5) . .
C6Z C1Z Cl2Z 121.0(5) . .
C1Z C2Z C3Z 121.1(6) . .
C1Z C2Z Cl1Z 121.3(5) . .
C3Z C2Z Cl1Z 117.6(5) . .
C4Z C3Z C2Z 123.8(7) . .
C4Z C3Z H18 118.1 . .
C2Z C3Z H18 118.1 . .
C9A C15A C14A 120.9(5) . .
C9A C15A C11A 119.2(7) . .
C14A C15A C11A 109.1(5) . .
C16A C11A C12A 120.5(6) . .
C16A C11A C15A 120.2(6) . .
C12A C11A C15A 107.6(6) . .
C67A C7A C6A 122.0(5) . .
C67A C7A C8A 122.5(6) . .
C6A C7A C8A 106.2(6) . .
C71A C69A C45A 118.7(5) . .
C71A C69A C32A 118.5(5) . .
C45A C69A C32A 116.2(6) . .
C38A C72A C60A 119.8(5) . .
C38A C72A C49A 116.0(6) . .
C60A C72A C49A 117.5(6) . .
C50A C49A C48A 109.1(5) . .
C50A C49A C72A 123.5(5) . .
C48A C49A C72A 119.8(6) . .
C23A C22A C21A 107.4(7) . .
C23A C22A C73A 119.4(7) . .
C21A C22A C73A 123.1(6) . .
C12A C77A C25A 115.9(7) . .
C12A C77A C79A 119.5(7) . .
C25A C77A C79A 118.9(10) . .
C47A C1A C5A 116.1(8) . .
C47A C1A C10D 122.6(7) . .
C5A C1A C10D 116.6(6) . .
C61A C62A C3A 117.7(5) . .
C61A C62A C63A 120.4(5) . .
C3A C62A C63A 119.2(5) . .
C24A C25A C77A 119.5(9) . .
C24A C25A C21A 106.5(9) . .
C77A C25A C21A 123.9(13) . .
C42A C2A C3A 115.1(11) . .
C42A C2A C10D 123.5(11) . .
C3A C2A C10D 117.1(7) . .
C17A C79A C30A 118.4(7) . .
C17A C79A C77A 118.1(7) . .
C30A C79A C77A 116.7(8) . .
C66A C5A C1A 121.7(6) . .
C66A C5A C4A 118.6(6) . .
C1A C5A C4A 113.3(7) . .
C2A C42A C43A 118.0(8) . .
C2A C42A C41A 127.0(8) . .
C43A C42A C41A 106.0(6) . .
C52A C64A C14A 118.1(5) . .
C52A C64A C63A 118.4(5) . .
C14A C64A C63A 117.8(6) . .
C26A C21A C22A 118.1(11) . .
C26A C21A C25A 117.6(15) . .
C22A C21A C25A 107.6(9) . .
C21A C26A C27A 118.6(9) . .
C21A C26A C30A 118.2(12) . .
C27A C26A C30A 107.0(8) . .
C40A C75A C73A 120.0(5) . .
C40A C75A C27A 116.3(6) . .
C73A C75A C27A 117.6(5) . .
C1A C47A C48A 117.0(6) . .
C1A C47A C46A 127.0(7) . .
C48A C47A C46A 107.7(6) . .
C29A C30A C79A 118.3(7) . .
C29A C30A C26A 107.8(7) . .
C79A C30A C26A 124.7(9) . .
C45A C44A C43A 109.2(5) . .
C45A C44A C70A 122.3(5) . .
C43A C44A C70A 120.4(6) . .
C74A C34A C35A 123.5(6) . .
C74A C34A C33A 118.7(5) . .
C35A C34A C33A 106.9(6) . .
C62A C3A C4A 119.5(6) . .
C62A C3A C2A 121.6(6) . .
C4A C3A C2A 113.4(7) . .
C41A C46A C50A 118.2(6) . .
C41A C46A C47A 123.7(6) . .
C50A C46A C47A 105.8(5) . .
C78A C13A C14A 121.1(6) . .
C78A C13A C12A 121.1(6) . .
C14A C13A C12A 108.0(5) . .
C61A C51A C55A 121.7(5) . .
C61A C51A C52A 120.2(5) . .
C55A C51A C52A 108.6(5) . .
C15A C9A C8A 120.6(6) . .
C15A C9A C10A 119.0(6) . .
C8A C9A C10A 108.2(5) . .
C24A C23A C22A 109.0(7) . .
C24A C23A C74A 121.2(6) . .
C22A C23A C74A 122.7(6) . .
C23A C24A C25A 109.1(6) . .
C23A C24A C78A 121.6(6) . .
C25A C24A C78A 122.6(6) . .
C15A C14A C64A 121.4(5) . .
C15A C14A C13A 107.8(5) . .
C64A C14A C13A 119.6(6) . .
C75A C73A C35A 118.6(5) . .
C75A C73A C22A 118.6(6) . .
C35A C73A C22A 116.3(6) . .
C13A C78A C53A 119.4(5) . .
C13A C78A C24A 117.1(5) . .
C53A C78A C24A 116.1(5) . .
C68A C57A C56A 122.6(5) . .
C68A C57A C58A 121.4(6) . .
C56A C57A C58A 106.9(6) . .
C51A C61A C43A 115.5(5) . .
C51A C61A C62A 119.5(5) . .
C43A C61A C62A 118.5(6) . .
C77A C12A C11A 120.2(6) . .
C77A C12A C13A 122.3(6) . .
C11A C12A C13A 107.5(6) . .
C49A C50A C71A 120.3(5) . .
C49A C50A C46A 108.6(5) . .
C71A C50A C46A 123.3(5) . .
C33A C70A C55A 120.4(6) . .
C33A C70A C44A 116.7(6) . .
C55A C70A C44A 116.8(5) . .
C70A C55A C51A 122.0(5) . .
C70A C55A C54A 120.0(6) . .
C51A C55A C54A 107.8(5) . .
C72A C38A C37A 121.4(5) . .
C72A C38A C39A 120.7(7) . .
C37A C38A C39A 107.6(5) . .
C5A C66A C65A 117.4(5) . .
C5A C66A C67A 119.3(6) . .
C65A C66A C67A 120.4(5) . .
C64A C52A C53A 121.3(5) . .
C64A C52A C51A 122.6(5) . .
C53A C52A C51A 107.1(5) . .
C28A C29A C80A 121.6(6) . .
C28A C29A C30A 108.9(6) . .
C80A C29A C30A 122.0(6) . .
C57A C58A C59A 108.9(6) . .
C57A C58A C80A 119.9(7) . .
C59A C58A C80A 121.2(6) . .
C4A C6A C7A 120.8(6) . .
C4A C6A C10A 121.8(5) . .
C7A C6A C10A 109.2(5) . .
C74A C54A C53A 122.2(5) . .
C74A C54A C55A 119.1(6) . .
C53A C54A C55A 107.9(5) . .
C65A C48A C49A 121.6(5) . .
C65A C48A C47A 123.6(5) . .
C49A C48A C47A 107.8(5) . .
C76A C59A C58A 122.3(6) . .
C76A C59A C60A 120.0(6) . .
C58A C59A C60A 107.6(6) . .
C61A C43A C44A 122.3(6) . .
C61A C43A C42A 123.0(6) . .
C44A C43A C42A 108.6(5) . .
C68A C19A C20A 121.9(6) . .
C68A C19A C18A 119.8(7) . .
C20A C19A C18A 107.9(6) . .
C18A C80A C29A 118.3(6) . .
C18A C80A C58A 118.4(6) . .
C29A C80A C58A 116.7(6) . .
C6A C4A C5A 118.5(6) . .
C6A C4A C3A 117.4(6) . .
C5A C4A C3A 115.9(7) . .
C31A C32A C33A 109.3(5) . .
C31A C32A C69A 120.5(6) . .
C33A C32A C69A 120.5(5) . .
C10A C63A C62A 117.4(5) . .
C10A C63A C64A 118.7(5) . .
C62A C63A C64A 118.9(5) . .
C54A C74A C34A 121.4(6) . .
C54A C74A C23A 116.6(5) . .
C34A C74A C23A 115.7(5) . .
C11A C16A C17A 120.7(5) . .
C11A C16A C20A 119.5(6) . .
C17A C16A C20A 108.0(6) . .
C8A C20A C19A 120.3(6) . .
C8A C20A C16A 120.7(7) . .
C19A C20A C16A 108.7(6) . .
C7A C67A C66A 117.5(5) . .
C7A C67A C68A 118.1(6) . .
C66A C67A C68A 120.2(6) . .
C54A C53A C78A 122.2(5) . .
C54A C53A C52A 108.6(5) . .
C78A C53A C52A 119.3(6) . .
C46A C41A C45A 117.7(6) . .
C46A C41A C42A 122.9(7) . .
C45A C41A C42A 107.1(6) . .
C69A C71A C37A 119.6(5) . .
C69A C71A C50A 118.1(5) . .
C37A C71A C50A 115.6(6) . .
C34A C35A C31A 109.3(6) . .
C34A C35A C73A 121.1(5) . .
C31A C35A C73A 119.6(6) . .
C80A C18A C17A 121.5(6) . .
C80A C18A C19A 121.2(6) . .
C17A C18A C19A 106.8(6) . .
C36A C31A C32A 121.2(5) . .
C36A C31A C35A 121.5(5) . .
C32A C31A C35A 107.1(6) . .
C63A C10A C6A 121.2(5) . .
C63A C10A C9A 122.0(6) . .
C6A C10A C9A 106.6(6) . .
C44A C45A C69A 121.0(5) . .
C44A C45A C41A 107.9(5) . .
C69A C45A C41A 123.6(5) . .
C72A C60A C56A 122.5(5) . .
C72A C60A C59A 120.0(6) . .
C56A C60A C59A 106.9(6) . .
C76A C39A C40A 122.2(5) . .
C76A C39A C38A 118.4(6) . .
C40A C39A C38A 107.7(6) . .
C28A C27A C26A 107.6(5) . .
C28A C27A C75A 119.3(5) . .
C26A C27A C75A 123.9(6) . .
C56A C65A C48A 117.6(5) . .
C56A C65A C66A 117.7(5) . .
C48A C65A C66A 117.9(5) . .
C29A C28A C76A 121.5(6) . .
C29A C28A C27A 108.4(5) . .
C76A C28A C27A 122.8(6) . .
C39A C76A C59A 120.8(6) . .
C39A C76A C28A 116.0(5) . .
C59A C76A C28A 116.5(6) . .
C79A C17A C16A 121.0(6) . .
C79A C17A C18A 120.6(6) . .
C16A C17A C18A 108.5(6) . .
C57A C56A C65A 121.7(6) . .
C57A C56A C60A 109.7(6) . .
C65A C56A C60A 119.7(6) . .
C31A C36A C40A 120.2(5) . .
C31A C36A C37A 120.3(5) . .
C40A C36A C37A 108.9(6) . .
C57A C68A C19A 117.9(6) . .
C57A C68A C67A 117.3(5) . .
C19A C68A C67A 118.6(7) . .
C36A C37A C71A 119.9(6) . .
C36A C37A C38A 108.0(5) . .
C71A C37A C38A 122.1(5) . .
C20A C8A C9A 119.7(6) . .
C20A C8A C7A 118.5(7) . .
C9A C8A C7A 108.6(5) . .
C75A C40A C36A 120.0(6) . .
C75A C40A C39A 122.3(6) . .
C36A C40A C39A 107.8(5) . .
S2P C1P S1P 167.3(12) . .
S2Q C1Q S1Q 176.9(10) . .
C35B C36B C37B 121.2(8) . .
C35B C36B C40B 120.4(8) . .
C37B C36B C40B 107.9(8) . .
C58B C90 C38B 119.8(8) . .
C58B C90 C26B 116.0(8) . .
C38B C90 C26B 117.3(8) . .
C39B C40B C36B 107.9(8) . .
C39B C40B C105 121.8(7) . .
C36B C40B C105 120.2(9) . .
C37B C38B C90 121.9(7) . .
C37B C38B C39B 108.1(8) . .
C90 C38B C39B 119.1(8) . .
C15B C8B C9B 120.9(7) . .
C15B C8B C7B 118.3(8) . .
C9B C8B C7B 108.7(7) . .
C85 C56B C60B 124.2(8) . .
C85 C56B C57B 121.7(8) . .
C60B C56B C57B 105.6(9) . .
C59B C93 C39B 121.5(8) . .
C59B C93 C46B 116.5(7) . .
C39B C93 C46B 116.1(9) . .
C90 C58B C57B 122.0(8) . .
C90 C58B C59B 120.0(9) . .
C57B C58B C59B 107.8(8) . .
C15B C14B C125 123.5(7) . .
C15B C14B C13B 107.6(7) . .
C125 C14B C13B 118.5(8) . .
C50B C105 C155 119.0(7) . .
C50B C105 C40B 115.5(8) . .
C155 C105 C40B 118.9(8) . .
C93 C39B C40B 121.7(7) . .
C93 C39B C38B 120.0(9) . .
C40B C39B C38B 107.7(8) . .
C32B C31B C155 123.4(7) . .
C32B C31B C35B 107.8(8) . .
C155 C31B C35B 118.9(9) . .
C159 C60B C56B 119.0(8) . .
C159 C60B C59B 121.0(7) . .
C56B C60B C59B 110.4(7) . .
C125 C51B C55B 122.9(7) . .
C125 C51B C52B 122.0(8) . .
C55B C51B C52B 106.1(8) . .
C102 C37B C38B 121.1(8) . .
C102 C37B C36B 121.1(8) . .
C38B C37B C36B 108.3(8) . .
C50B C46B C47B 110.0(7) . .
C50B C46B C93 122.7(8) . .
C47B C46B C93 119.7(8) . .
C58B C57B C84 122.4(8) . .
C58B C57B C56B 109.6(7) . .
C84 C57B C56B 118.0(9) . .
C93 C59B C60B 122.5(7) . .
C93 C59B C58B 119.3(9) . .
C60B C59B C58B 106.6(8) . .
C114 C53B C52B 122.6(8) . .
C114 C53B C54B 119.8(8) . .
C52B C53B C54B 107.0(7) . .
C36B C35B C34B 120.1(8) . .
C36B C35B C31B 121.7(8) . .
C34B C35B C31B 107.7(9) . .
C140 C34B C33B 123.2(8) . .
C140 C34B C35B 118.9(8) . .
C33B C34B C35B 108.4(7) . .
C20B C19B C85 122.4(8) . .
C20B C19B C18B 107.0(8) . .
C85 C19B C18B 119.3(9) . .
C54B C55B C51B 110.3(8) . .
C54B C55B C157 120.0(8) . .
C51B C55B C157 120.9(8) . .
C51B C125 C14B 118.0(7) . .
C51B C125 C126 118.5(7) . .
C14B C125 C126 117.1(8) . .
C18B C84 C57B 120.6(8) . .
C18B C84 C27B 116.5(8) . .
C57B C84 C27B 115.4(9) . .
C95 C10B C9B 122.7(8) . .
C95 C10B C6B 121.0(7) . .
C9B C10B C6B 106.2(8) . .
C56B C85 C19B 118.6(8) . .
C56B C85 C95 117.7(8) . .
C19B C85 C95 118.1(9) . .
C10B C95 C160 117.7(7) . .
C10B C95 C85 117.7(8) . .
C160 C95 C85 119.8(9) . .
C117 C32B C31B 120.9(8) . .
C117 C32B C33B 120.6(9) . .
C31B C32B C33B 108.7(8) . .
C13B C129 C52B 118.6(8) . .
C13B C129 C21B 118.0(8) . .
C52B C129 C21B 116.7(8) . .
C19B C20B C9B 120.0(8) . .
C19B C20B C16B 109.7(7) . .
C9B C20B C16B 118.8(9) . .
C11B C16B C17B 120.9(8) . .
C11B C16B C20B 120.9(8) . .
C17B C16B C20B 107.3(8) . .
C84 C18B C17B 122.6(8) . .
C84 C18B C19B 120.5(8) . .
C17B C18B C19B 107.9(8) . .
C114 C33B C34B 122.6(8) . .
C114 C33B C32B 118.5(8) . .
C34B C33B C32B 107.4(8) . .
C8B C15B C14B 119.3(7) . .
C8B C15B C11B 120.1(8) . .
C14B C15B C11B 109.4(7) . .
C7B C126 C125 118.0(7) . .
C7B C126 C158 119.7(7) . .
C125 C126 C158 118.0(7) . .
C32B C117 C54B 120.5(8) . .
C32B C117 C41B 115.6(8) . .
C54B C117 C41B 117.6(7) . .
C46B C50B C105 121.0(8) . .
C46B C50B C49B 107.5(7) . .
C105 C50B C49B 123.6(8) . .
C37B C102 C140 117.6(8) . .
C37B C102 C30B 116.7(8) . .
C140 C102 C30B 119.9(8) . .
C20B C9B C8B 119.8(8) . .
C20B C9B C10B 119.0(9) . .
C8B C9B C10B 108.7(7) . .
C25B C21B C22B 107.1(9) . .
C25B C21B C129 123.0(9) . .
C22B C21B C129 122.1(8) . .
C16B C11B C12B 121.2(8) . .
C16B C11B C15B 119.4(8) . .
C12B C11B C15B 107.2(8) . .
C159 C47B C46B 123.4(7) . .
C159 C47B C48B 122.3(8) . .
C46B C47B C48B 107.6(7) . .
C126 C7B C6B 121.2(7) . .
C126 C7B C8B 123.7(7) . .
C6B C7B C8B 105.8(8) . .
C53B C114 C33B 120.4(8) . .
C53B C114 C25B 117.9(8) . .
C33B C114 C25B 114.5(8) . .
C34B C140 C102 121.1(8) . .
C34B C140 C24B 114.0(8) . .
C102 C140 C24B 118.2(8) . .
C27B C26B C30B 109.7(8) . .
C27B C26B C90 121.9(8) . .
C30B C26B C90 120.8(8) . .
C117 C54B C55B 122.6(8) . .
C117 C54B C53B 119.9(8) . .
C55B C54B C53B 106.9(8) . .
C21B C25B C114 119.4(8) . .
C21B C25B C24B 109.9(9) . .
C114 C25B C24B 123.2(9) . .
C11B C12B C148 120.8(8) . .
C11B C12B C13B 109.3(8) . .
C148 C12B C13B 119.6(8) . .
C45B C41B C42B 108.3(8) . .
C45B C41B C117 120.2(8) . .
C42B C41B C117 124.6(8) . .
C51B C52B C53B 109.6(8) . .
C51B C52B C129 120.2(8) . .
C53B C52B C129 120.2(7) . .
C16B C17B C138 119.6(8) . .
C16B C17B C18B 107.9(8) . .
C138 C17B C18B 122.0(8) . .
C21B C22B C23B 109.4(13) . .
C21B C22B C148 117.8(12) . .
C23B C22B C148 124.1(18) . .
C28B C138 C148 118.4(12) . .
C28B C138 C17B 115.0(9) . .
C148 C138 C17B 119.6(9) . .
C41B C45B C157 121.4(9) . .
C41B C45B C44B 108.1(8) . .
C157 C45B C44B 123.9(8) . .
C129 C13B C12B 122.7(8) . .
C129 C13B C14B 121.4(8) . .
C12B C13B C14B 106.5(8) . .
C29B C23B C22B 118(2) . .
C29B C23B C24B 120.2(16) . .
C22B C23B C24B 105.4(14) . .
C138 C28B C29B 124.6(13) . .
C138 C28B C27B 120.2(10) . .
C29B C28B C27B 106.8(10) . .
C26B C27B C84 122.1(8) . .
C26B C27B C28B 108.1(8) . .
C84 C27B C28B 122.6(8) . .
C2B C44B C45B 115.9(11) . .
C2B C44B C43B 126.9(12) . .
C45B C44B C43B 108.9(8) . .
C6B C4B C5B 116.9(8) . .
C6B C4B C3B 119.9(8) . .
C5B C4B C3B 115.8(10) . .
C49B C43B C44B 124.2(10) . .
C49B C43B C42B 119.2(8) . .
C44B C43B C42B 104.0(8) . .
C41B C42B C155 119.5(8) . .
C41B C42B C43B 109.9(7) . .
C155 C42B C43B 122.4(8) . .
C4B C6B C7B 120.5(7) . .
C4B C6B C10B 121.5(7) . .
C7B C6B C10B 109.6(7) . .
C43B C49B C50B 117.0(8) . .
C43B C49B C48B 123.1(9) . .
C50B C49B C48B 106.6(8) . .
C12B C148 C138 117.9(10) . .
C12B C148 C22B 118.8(10) . .
C138 C148 C22B 116.9(13) . .
C23B C29B C28B 118.1(17) . .
C23B C29B C30B 118.2(13) . .
C28B C29B C30B 107.7(11) . .
C1B C48B C47B 118.2(8) . .
C1B C48B C49B 126.4(10) . .
C47B C48B C49B 107.3(8) . .
C105 C155 C42B 118.3(7) . .
C105 C155 C31B 119.9(7) . .
C42B C155 C31B 114.8(9) . .
C25B C24B C140 121.2(10) . .
C25B C24B C23B 107.8(10) . .
C140 C24B C23B 121.9(9) . .
C26B C30B C29B 107.3(8) . .
C26B C30B C102 121.0(8) . .
C29B C30B C102 121.4(8) . .
C157 C158 C3B 117.9(8) . .
C157 C158 C126 121.6(8) . .
C3B C158 C126 117.6(7) . .
C158 C157 C45B 117.8(8) . .
C158 C157 C55B 118.1(8) . .
C45B C157 C55B 117.0(8) . .
C47B C159 C60B 115.2(8) . .
C47B C159 C160 119.0(7) . .
C60B C159 C160 119.5(7) . .
C95 C160 C159 119.9(7) . .
C95 C160 C5B 119.5(8) . .
C159 C160 C5B 117.5(7) . .
C4B C5B C160 120.1(9) . .
C4B C5B C1B 114.0(10) . .
C160 C5B C1B 120.6(8) . .
C2B C3B C158 121.9(9) . .
C2B C3B C4B 113.6(10) . .
C158 C3B C4B 117.7(9) . .
C48B C1B C5B 115.7(12) . .
C48B C1B C10D 121.7(10) . .
C5B C1B C10D 118.5(9) . .
C44B C2B C3B 116.4(15) . .
C44B C2B C10D 121.6(14) . .
C3B C2B C10D 117.4(10) . .
C70A C33A C32A 122.3(5) . .
C70A C33A C34A 120.2(6) . .
C32A C33A C34A 107.4(5) . .
C4Y C5Y C6Y 118.9(5) . .
C4Y C5Y H19 120.6 . .
C6Y C5Y H19 120.6 . .
C3Y C4Y C5Y 120.9(5) . .
C3Y C4Y H20 119.6 . .
C5Y C4Y H20 119.6 . .
C6Y C1Y C2Y 120.3(5) . .
C6Y C1Y Cl4 124.5(17) . .
C2Y C1Y Cl4 115.2(17) . .
C4Y C3Y C2Y 120.0(5) . .
C4Y C3Y H21 120.0 . .
C2Y C3Y H21 120.0 . .
C1Y C6Y C5Y 120.4(5) . .
C1Y C6Y H22 119.8 . .
C5Y C6Y H22 119.8 . .
C1Y C2Y C3Y 119.5(5) . .
C1Y C2Y Cl3 124.9(18) . .
C3Y C2Y Cl3 115.4(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1C C2C 1.222(4) .
C1D C6D 1.536(4) .
C1D C2D 1.536(4) .
C1D H1 0.9900 .
C1D H2 0.9900 .
C2D C3D 1.530(4) .
C2D C7D 1.531(4) .
C2D H3 1.0000 .
C4D C3D 1.533(4) .
C4D C5D 1.536(4) .
C4D C10D 1.545(3) .
C4D H4 1.0000 .
C3D H5 0.9900 .
C3D H6 0.9900 .
C6D C5D 1.527(4) .
C6D C9D 1.530(4) .
C6D H7 1.0000 .
C5D H8 0.9900 .
C5D H9 0.9900 .
C8D C7D 1.529(4) .
C8D C9D 1.530(4) .
C8D C10D 1.549(3) .
C8D H10 1.0000 .
C7D H11 0.9900 .
C7D H12 0.9900 .
C9D H13 0.9900 .
C9D H14 0.9900 .
C10D C2A 1.477(15) .
C10D C1B 1.493(16) .
C10D C1A 1.533(11) .
C10D C2B 1.553(19) .
S1S C1S 1.5563(9) .
Cl1Z C2Z 1.778(7) .
Cl2Z C1Z 1.690(6) .
C1S S3 1.549(9) 3_657
C1S S3 1.549(9) .
C1S S1S 1.5563(9) 3_657
C4Z C3Z 1.329(10) .
C4Z C5Z 1.510(11) .
C4Z H15 0.9500 .
C6Z C5Z 1.351(9) .
C6Z C1Z 1.446(10) .
C6Z H16 0.9500 .
C5Z H17 0.9500 .
C1Z C2Z 1.360(9) .
C2Z C3Z 1.381(9) .
C3Z H18 0.9500 .
C15A C9A 1.384(9) .
C15A C14A 1.415(8) .
C15A C11A 1.452(9) .
C11A C16A 1.373(9) .
C11A C12A 1.427(9) .
C7A C67A 1.396(9) .
C7A C6A 1.427(9) .
C7A C8A 1.458(9) .
C69A C71A 1.435(8) .
C69A C45A 1.435(8) .
C69A C32A 1.446(8) .
C72A C38A 1.405(9) .
C72A C60A 1.407(9) .
C72A C49A 1.436(8) .
C49A C50A 1.419(8) .
C49A C48A 1.422(8) .
C22A C23A 1.431(8) .
C22A C21A 1.454(19) .
C22A C73A 1.473(9) .
C77A C12A 1.420(12) .
C77A C25A 1.447(11) .
C77A C79A 1.459(9) .
C1A C47A 1.431(11) .
C1A C5A 1.458(12) .
C62A C61A 1.435(7) .
C62A C3A 1.440(9) .
C62A C63A 1.468(8) .
C25A C24A 1.440(13) .
C25A C21A 1.468(16) .
C2A C42A 1.432(13) .
C2A C3A 1.473(16) .
C79A C17A 1.415(10) .
C79A C30A 1.457(10) .
C5A C66A 1.446(9) .
C5A C4A 1.459(8) .
C42A C43A 1.437(11) .
C42A C41A 1.476(9) .
C64A C52A 1.397(8) .
C64A C14A 1.433(8) .
C64A C63A 1.475(8) .
C21A C26A 1.442(14) .
C26A C27A 1.451(12) .
C26A C30A 1.459(11) .
C75A C40A 1.427(8) .
C75A C73A 1.441(8) .
C75A C27A 1.458(8) .
C47A C48A 1.439(9) .
C47A C46A 1.473(8) .
C30A C29A 1.436(11) .
C44A C45A 1.403(8) .
C44A C43A 1.426(8) .
C44A C70A 1.429(9) .
C34A C74A 1.411(9) .
C34A C35A 1.421(8) .
C34A C33A 1.448(8) .
C3A C4A 1.461(8) .
C46A C41A 1.440(8) .
C46A C50A 1.457(9) .
C13A C78A 1.383(8) .
C13A C14A 1.438(8) .
C13A C12A 1.460(9) .
C51A C61A 1.417(9) .
C51A C55A 1.423(8) .
C51A C52A 1.442(8) .
C9A C8A 1.418(9) .
C9A C10A 1.449(8) .
C23A C24A 1.422(8) .
C23A C74A 1.455(10) .
C24A C78A 1.441(9) .
C73A C35A 1.446(9) .
C78A C53A 1.428(8) .
C57A C68A 1.413(9) .
C57A C56A 1.419(9) .
C57A C58A 1.427(8) .
C61A C43A 1.420(8) .
C50A C71A 1.443(8) .
C70A C33A 1.401(9) .
C70A C55A 1.405(8) .
C55A C54A 1.445(8) .
C38A C37A 1.441(9) .
C38A C39A 1.461(8) .
C66A C65A 1.449(8) .
C66A C67A 1.459(8) .
C52A C53A 1.439(8) .
C29A C28A 1.418(8) .
C29A C80A 1.433(9) .
C58A C59A 1.427(9) .
C58A C80A 1.436(9) .
C6A C4A 1.385(9) .
C6A C10A 1.440(8) .
C54A C74A 1.402(8) .
C54A C53A 1.423(8) .
C48A C65A 1.422(8) .
C59A C76A 1.411(9) .
C59A C60A 1.440(8) .
C19A C68A 1.419(9) .
C19A C20A 1.421(9) .
C19A C18A 1.454(9) .
C80A C18A 1.388(9) .
C32A C31A 1.415(8) .
C32A C33A 1.423(9) .
C63A C10A 1.395(8) .
C16A C17A 1.424(9) .
C16A C20A 1.432(9) .
C20A C8A 1.384(9) .
C67A C68A 1.459(9) .
C41A C45A 1.457(8) .
C71A C37A 1.440(8) .
C35A C31A 1.427(8) .
C18A C17A 1.443(9) .
C31A C36A 1.380(9) .
C60A C56A 1.425(9) .
C39A C76A 1.405(9) .
C39A C40A 1.442(9) .
C27A C28A 1.450(8) .
C65A C56A 1.421(8) .
C28A C76A 1.450(9) .
C36A C40A 1.435(9) .
C36A C37A 1.434(8) .
S1Q C1Q 1.583(14) .
S2Q C1Q 1.529(14) .
S1P C1P 1.543(7) .
S2P C1P 1.515(7) .
C36B C35B 1.363(12) .
C36B C37B 1.430(11) .
C36B C40B 1.440(11) .
C90 C58B 1.413(12) .
C90 C38B 1.428(12) .
C90 C26B 1.447(12) .
C40B C39B 1.436(12) .
C40B C105 1.446(12) .
C38B C37B 1.427(12) .
C38B C39B 1.439(11) .
C8B C15B 1.382(11) .
C8B C9B 1.418(12) .
C8B C7B 1.463(11) .
C56B C85 1.381(12) .
C56B C60B 1.427(12) .
C56B C57B 1.457(12) .
C93 C59B 1.387(12) .
C93 C39B 1.404(12) .
C93 C46B 1.444(11) .
C58B C57B 1.423(13) .
C58B C59B 1.451(11) .
C14B C15B 1.415(11) .
C14B C125 1.433(11) .
C14B C13B 1.469(12) .
C105 C50B 1.434(11) .
C105 C155 1.435(12) .
C31B C32B 1.433(12) .
C31B C155 1.444(12) .
C31B C35B 1.451(12) .
C60B C159 1.424(10) .
C60B C59B 1.442(12) .
C51B C125 1.390(11) .
C51B C55B 1.418(12) .
C51B C52B 1.419(11) .
C37B C102 1.421(12) .
C46B C50B 1.416(11) .
C46B C47B 1.426(11) .
C57B C84 1.430(12) .
C53B C114 1.411(11) .
C53B C52B 1.418(12) .
C53B C54B 1.443(12) .
C35B C34B 1.451(13) .
C34B C140 1.428(12) .
C34B C33B 1.437(12) .
C19B C20B 1.393(12) .
C19B C85 1.426(12) .
C19B C18B 1.462(11) .
C55B C54B 1.406(11) .
C55B C157 1.437(13) .
C125 C126 1.467(11) .
C84 C18B 1.365(12) .
C84 C27B 1.441(12) .
C10B C95 1.397(11) .
C10B C9B 1.434(11) .
C10B C6B 1.451(11) .
C85 C95 1.474(11) .
C95 C160 1.440(12) .
C32B C117 1.396(12) .
C32B C33B 1.454(12) .
C129 C13B 1.373(11) .
C129 C52B 1.421(12) .
C129 C21B 1.446(12) .
C20B C9B 1.400(12) .
C20B C16B 1.463(12) .
C16B C11B 1.362(12) .
C16B C17B 1.416(12) .
C18B C17B 1.450(12) .
C33B C114 1.415(13) .
C15B C11B 1.445(11) .
C126 C7B 1.379(11) .
C126 C158 1.483(11) .
C117 C54B 1.398(12) .
C117 C41B 1.440(12) .
C50B C49B 1.466(13) .
C102 C140 1.438(11) .
C102 C30B 1.467(11) .
C21B C25B 1.398(12) .
C21B C22B 1.444(17) .
C11B C12B 1.421(12) .
C47B C159 1.404(11) .
C47B C48B 1.443(13) .
C7B C6B 1.419(11) .
C114 C25B 1.437(14) .
C140 C24B 1.450(14) .
C26B C27B 1.411(11) .
C26B C30B 1.412(12) .
C25B C24B 1.438(12) .
C12B C148 1.429(16) .
C12B C13B 1.448(12) .
C41B C45B 1.402(11) .
C41B C42B 1.415(11) .
C17B C138 1.447(14) .
C22B C23B 1.45(2) .
C22B C148 1.462(16) .
C138 C28B 1.433(13) .
C138 C148 1.440(13) .
C45B C157 1.432(12) .
C45B C44B 1.448(16) .
C23B C29B 1.434(19) .
C23B C24B 1.46(3) .
C28B C29B 1.438(15) .
C28B C27B 1.456(16) .
C44B C2B 1.426(18) .
C44B C43B 1.451(12) .
C4B C6B 1.394(13) .
C4B C5B 1.443(11) .
C4B C3B 1.463(11) .
C43B C49B 1.428(11) .
C43B C42B 1.474(12) .
C42B C155 1.440(11) .
C49B C48B 1.478(11) .
C29B C30B 1.458(18) .
C48B C1B 1.431(15) .
C158 C157 1.406(10) .
C158 C3B 1.452(13) .
C159 C160 1.451(11) .
C160 C5B 1.452(12) .
C5B C1B 1.458(17) .
C3B C2B 1.45(2) .
C5Y C4Y 1.38(2) .
C5Y C6Y 1.38(2) .
C5Y H19 0.9500 .
C4Y C3Y 1.38(2) .
C4Y H20 0.9500 .
C1Y C6Y 1.38(2) .
C1Y C2Y 1.38(2) .
C1Y Cl4 1.70(3) .
Cl3 C2Y 1.66(3) .
C3Y C2Y 1.38(2) .
C3Y H21 0.9500 .
C6Y H22 0.9500 .
