#------------------------------------------------------------------------------
#$Date: 2016-08-17 09:16:30 +0300 (Wed, 17 Aug 2016) $
#$Revision: 185862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/62/7226285.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_7226285
loop_
_publ_author_name
'Sun, Yantao'
'Cui, Zili'
'Chen, Lichuan'
'Lu, Xiaofeng'
'Wu, Yuewei'
'Zhang, Haoli'
'Shao, Xiangfeng'
_publ_section_title
;
 Aryl-Fused Tetrathianaphthalene (TTN): Synthesis, Structures, Properties,
 and Cocrystals with Fullerenes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA18945H
_journal_year                    2016
_chemical_formula_moiety         'C84 H12 S6'
_chemical_formula_sum            'C84 H12 S6'
_chemical_formula_weight         1213.30
_chemical_name_common            (TTN3)(C70)
_chemical_name_systematic
;
(TTN3)(C70)
;
_chemical_temperature_decomposition 568
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                93.18
_cell_angle_beta                 99.488(12)
_cell_angle_gamma                104.98
_cell_formula_units_Z            2
_cell_length_a                   10.1580(9)
_cell_length_b                   12.6980(9)
_cell_length_c                   19.1600(13)
_cell_measurement_reflns_used    10169
_cell_measurement_temperature    77(1)
_cell_measurement_theta_max      29.80
_cell_measurement_theta_min      1.14
_cell_volume                     2342.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      77(1)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  '3W1A station in IHEP,Beijing, China'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.95382
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10169
_diffrn_reflns_theta_full        29.80
_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         10169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0688
_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)+(0.1605P)²+1.8884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2120
_reflns_number_gt                9662
_reflns_number_total             10169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra18945h2.cif
_cod_data_source_block           TTN3_C70
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been
'568,decomposed'. The value '568,decomposed' was changed to '568'.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1A C 0.7982(2) 0.56373(19) 0.18298(13) 0.0182(5) Uani 1 1 d .
C2A C 0.8735(2) 0.45047(19) 0.09223(13) 0.0171(5) Uani 1 1 d .
C3A C 0.7262(3) 0.55871(19) 0.11484(14) 0.0187(5) Uani 1 1 d .
C4A C 0.7680(3) 0.49426(19) 0.06369(13) 0.0185(5) Uani 1 1 d .
C5A C 0.4800(3) 0.5305(2) 0.02390(13) 0.0191(5) Uani 1 1 d .
C6A C 0.7770(3) 0.61927(19) 0.25001(14) 0.0197(5) Uani 1 1 d .
H6A1 H 0.8135 0.6971 0.2510 0.030 Uiso 1 1 calc R
H6A2 H 0.8243 0.5940 0.2906 0.030 Uiso 1 1 calc R
H6A3 H 0.6797 0.6021 0.2512 0.030 Uiso 1 1 calc R
C7A C 0.9395(3) 0.3776(2) 0.05507(14) 0.0227(5) Uani 1 1 d .
H7A1 H 0.9083 0.3043 0.0676 0.034 Uiso 1 1 calc R
H7A2 H 1.0384 0.4035 0.0691 0.034 Uiso 1 1 calc R
H7A3 H 0.9141 0.3779 0.0046 0.034 Uiso 1 1 calc R
S1A S 0.92251(6) 0.49249(5) 0.18276(3) 0.01866(18) Uani 1 1 d .
S2A S 0.59691(7) 0.62678(5) 0.09143(3) 0.02101(18) Uani 1 1 d .
S3A S 0.69381(6) 0.47500(5) -0.02764(3) 0.02004(18) Uani 1 1 d .
C1B C 0.8732(3) 0.71724(19) 0.48380(13) 0.0176(5) Uani 1 1 d .
C2B C 0.9277(2) 0.57473(19) 0.56194(13) 0.0176(5) Uani 1 1 d .
C3B C 0.7618(2) 0.62736(18) 0.48086(12) 0.0154(5) Uani 1 1 d .
C4B C 0.4849(2) 0.53826(18) 0.47880(12) 0.0162(5) Uani 1 1 d .
C5B C 0.2066(2) 0.45363(18) 0.47464(12) 0.0158(5) Uani 1 1 d .
C6B C 0.8773(3) 0.8198(2) 0.44731(14) 0.0223(5) Uani 1 1 d .
H6B1 H 0.8755 0.8041 0.3975 0.033 Uiso 1 1 calc R
H6B2 H 0.9608 0.8754 0.4678 0.033 Uiso 1 1 calc R
H6B3 H 0.7983 0.8452 0.4534 0.033 Uiso 1 1 calc R
C7B C 0.9961(3) 0.5133(2) 0.61487(14) 0.0224(5) Uani 1 1 d .
H7B1 H 0.9268 0.4549 0.6282 0.034 Uiso 1 1 calc R
H7B2 H 1.0453 0.5623 0.6563 0.034 Uiso 1 1 calc R
H7B3 H 1.0600 0.4834 0.5940 0.034 Uiso 1 1 calc R
S1B S 1.01730(6) 0.70057(5) 0.53963(3) 0.01887(18) Uani 1 1 d .
S2B S 0.59865(6) 0.61074(5) 0.42618(3) 0.01715(17) Uani 1 1 d .
S3B S 0.32982(6) 0.57875(4) 0.46891(3) 0.01741(17) Uani 1 1 d .
C1C C 0.5448(3) 0.9678(2) 0.10791(15) 0.0245(5) Uani 1 1 d .
C2C C 0.4780(3) 0.8556(2) 0.11896(15) 0.0252(6) Uani 1 1 d .
C3C C 0.5458(3) 0.8317(2) 0.18656(15) 0.0253(6) Uani 1 1 d .
C4C C 0.6544(3) 0.9293(2) 0.21685(16) 0.0242(6) Uani 1 1 d .
C5C C 0.6544(3) 1.0131(2) 0.16825(15) 0.0234(5) Uani 1 1 d .
C6C C 0.3354(3) 0.8140(2) 0.09732(14) 0.0243(6) Uani 1 1 d .
C7C C 0.2540(3) 0.8826(2) 0.06397(13) 0.0240(6) Uani 1 1 d .
C8C C 0.1238(3) 0.8592(2) 0.08832(13) 0.0222(5) Uani 1 1 d .
C9C C 0.1239(3) 0.7749(2) 0.13737(15) 0.0237(6) Uani 1 1 d .
C10C C 0.2544(3) 0.7463(2) 0.14220(15) 0.0239(6) Uani 1 1 d .
C11C C 0.4690(3) 0.7661(2) 0.22942(16) 0.0255(6) Uani 1 1 d .
C12C C 0.3192(3) 0.72227(19) 0.20723(16) 0.0251(6) Uani 1 1 d .
C13C C 0.2571(3) 0.72614(19) 0.26956(15) 0.0259(6) Uani 1 1 d .
C14C C 0.3672(3) 0.7726(2) 0.33074(15) 0.0258(6) Uani 1 1 d .
C15C C 0.4978(3) 0.7969(2) 0.30612(15) 0.0246(6) Uani 1 1 d .
C16C C 0.6819(3) 0.9587(2) 0.28954(15) 0.0225(5) Uani 1 1 d .
C17C C 0.6022(3) 0.8915(2) 0.33534(15) 0.0245(6) Uani 1 1 d .
C18C C 0.5801(3) 0.9652(2) 0.38978(14) 0.0235(6) Uani 1 1 d .
C19C C 0.6487(3) 1.0772(2) 0.37850(14) 0.0227(6) Uani 1 1 d .
C20C C 0.7104(2) 1.0732(2) 0.31712(15) 0.0229(6) Uani 1 1 d .
C21C C 0.1312(3) 0.7545(2) 0.26420(15) 0.0240(6) Uani 1 1 d .
C22C C 0.0651(3) 0.7795(2) 0.19658(15) 0.0228(6) Uani 1 1 d .
C23C C 0.0019(2) 0.8670(2) 0.21016(14) 0.0213(5) Uani 1 1 d .
C24C C 0.0304(2) 0.8975(2) 0.28576(14) 0.0218(5) Uani 1 1 d .
C25C C 0.1111(3) 0.8287(2) 0.31884(15) 0.0231(6) Uani 1 1 d .
C26C C 0.3459(3) 0.8437(2) 0.38339(14) 0.0244(6) Uani 1 1 d .
C27C C 0.2162(3) 0.8722(2) 0.37766(14) 0.0240(6) Uani 1 1 d .
C28C C 0.2439(3) 0.9861(2) 0.40450(13) 0.0223(5) Uani 1 1 d .
C29C C 0.3913(3) 1.0292(2) 0.42611(13) 0.0224(5) Uani 1 1 d .
C30C C 0.4555(3) 0.9417(2) 0.41295(13) 0.0242(6) Uani 1 1 d .
C31C C 0.2967(3) 1.1826(2) 0.05544(14) 0.0246(6) Uani 1 1 d .
C32C C 0.2352(3) 1.0648(2) 0.04341(13) 0.0227(5) Uani 1 1 d .
C33C C 0.1070(3) 1.0408(2) 0.06810(13) 0.0219(5) Uani 1 1 d .
C34C C 0.0868(3) 1.1436(2) 0.09565(14) 0.0237(6) Uani 1 1 d .
C35C C 0.2042(3) 1.2323(2) 0.08707(14) 0.0254(6) Uani 1 1 d .
C36C C 0.4167(3) 1.3106(2) 0.37150(15) 0.0247(6) Uani 1 1 d .
C37C C 0.3729(3) 1.2115(2) 0.40585(13) 0.0227(5) Uani 1 1 d .
C38C C 0.2254(3) 1.1689(2) 0.38368(14) 0.0224(5) Uani 1 1 d .
C39C C 0.1770(3) 1.2412(2) 0.33561(15) 0.0241(5) Uani 1 1 d .
C40C C 0.2955(3) 1.3302(2) 0.32808(16) 0.0245(6) Uani 1 1 d .
C41C C 0.1938(3) 1.3254(2) 0.20158(16) 0.0250(6) Uani 1 1 d .
C42C C 0.3042(3) 1.3719(2) 0.26287(17) 0.0271(6) Uani 1 1 d .
C43C C 0.4353(3) 1.3958(2) 0.23816(17) 0.0271(6) Uani 1 1 d .
C44C C 0.4076(3) 1.3645(2) 0.16148(17) 0.0280(6) Uani 1 1 d .
C45C C 0.2572(3) 1.3212(2) 0.13950(16) 0.0254(6) Uani 1 1 d .
C46C C 0.0799(3) 1.2403(2) 0.20916(15) 0.0226(5) Uani 1 1 d .
C47C C 0.0718(3) 1.1972(2) 0.27716(15) 0.0229(5) Uani 1 1 d .
C48C C 0.0117(2) 1.0796(2) 0.26485(14) 0.0204(5) Uani 1 1 d .
C49C C -0.0172(2) 1.0488(2) 0.18940(14) 0.0204(5) Uani 1 1 d .
C50C C 0.0259(2) 1.1480(2) 0.15485(15) 0.0220(5) Uani 1 1 d .
C51C C 0.5418(3) 1.3335(2) 0.34813(15) 0.0247(6) Uani 1 1 d .
C52C C 0.6289(3) 1.2587(2) 0.35753(15) 0.0244(6) Uani 1 1 d .
C53C C 0.6908(2) 1.2546(2) 0.29615(15) 0.0230(6) Uani 1 1 d .
C54C C 0.6425(3) 1.3266(2) 0.24796(16) 0.0264(6) Uani 1 1 d .
C55C C 0.5517(3) 1.3766(2) 0.27993(17) 0.0270(6) Uani 1 1 d .
C56C C 0.4393(3) 1.2246(2) 0.07665(15) 0.0264(6) Uani 1 1 d .
C57C C 0.5262(3) 1.1489(2) 0.08667(15) 0.0242(6) Uani 1 1 d .
C58C C 0.6344(3) 1.1950(2) 0.14703(16) 0.0253(6) Uani 1 1 d .
C59C C 0.6151(3) 1.2969(2) 0.17472(16) 0.0262(6) Uani 1 1 d .
C60C C 0.4950(3) 1.3170(2) 0.13086(16) 0.0267(6) Uani 1 1 d .
C61C C -0.0078(2) 0.9459(2) 0.16107(14) 0.0214(5) Uani 1 1 d .
C62C C 0.0558(3) 0.9415(2) 0.09815(13) 0.0216(5) Uani 1 1 d .
C63C C 0.3183(3) 0.9903(2) 0.04830(13) 0.0224(5) Uani 1 1 d .
C64C C 0.4703(3) 1.0341(2) 0.07116(14) 0.0240(5) Uani 1 1 d .
C65C C 0.6905(3) 1.1263(2) 0.19315(16) 0.0240(6) Uani 1 1 d .
C66C C 0.7197(2) 1.1570(2) 0.27050(15) 0.0225(5) Uani 1 1 d .
C67C C 0.5932(3) 1.1654(2) 0.39549(13) 0.0219(5) Uani 1 1 d .
C68C C 0.4602(3) 1.1407(2) 0.42028(13) 0.0224(5) Uani 1 1 d .
C69C C 0.1606(3) 1.0540(2) 0.37584(13) 0.0214(5) Uani 1 1 d .
C70C C 0.0488(3) 1.0077(2) 0.31389(14) 0.0209(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.1350 0.1380 '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
C3A C1A C6A 127.8(2) . .
C3A C1A S1A 109.7(2) . .
C6A C1A S1A 122.44(18) . .
C4A C2A C7A 128.1(2) . .
C4A C2A S1A 109.4(2) . .
C7A C2A S1A 122.56(18) . .
C1A C3A C4A 113.5(2) . .
C1A C3A S2A 124.0(2) . .
C4A C3A S2A 122.49(18) . .
C2A C4A C3A 113.7(2) . .
C2A C4A S3A 123.3(2) . .
C3A C4A S3A 122.97(18) . .
C5A C5A S3A 124.6(3) 2_665 2_665
C5A C5A S2A 123.8(3) 2_665 .
S3A C5A S2A 111.55(15) 2_665 .
C1A C6A H6A1 109.5 . .
C1A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C1A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C2A C7A H7A1 109.5 . .
C2A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C2A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C1A S1A C2A 93.68(12) . .
C3A S2A C5A 101.02(12) . .
C5A S3A C4A 100.94(12) 2_665 .
C3B C1B C6B 127.9(2) . .
C3B C1B S1B 110.25(17) . .
C6B C1B S1B 121.83(18) . .
C5B C2B C7B 128.7(2) 2_666 .
C5B C2B S1B 109.77(17) 2_666 .
C7B C2B S1B 121.51(17) . .
C1B C3B C5B 112.9(2) . 2_666
C1B C3B S2B 123.72(18) . .
C5B C3B S2B 123.31(17) 2_666 .
C4B C4B S3B 125.2(3) 2_666 .
C4B C4B S2B 123.7(3) 2_666 .
S3B C4B S2B 111.05(12) . .
C2B C5B C3B 113.7(2) 2_666 2_666
C2B C5B S3B 123.61(17) 2_666 .
C3B C5B S3B 122.73(17) 2_666 .
C1B C6B H6B1 109.5 . .
C1B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C1B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C2B C7B H7B1 109.5 . .
C2B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C2B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C1B S1B C2B 93.35(11) . .
C3B S2B C4B 101.64(11) . .
C4B S3B C5B 101.49(11) . .
C64C C1C C5C 121.3(3) . .
C64C C1C C2C 121.8(3) . .
C5C C1C C2C 107.9(2) . .
C6C C2C C3C 120.0(3) . .
C6C C2C C1C 119.7(2) . .
C3C C2C C1C 108.4(2) . .
C11C C3C C4C 121.0(3) . .
C11C C3C C2C 120.2(3) . .
C4C C3C C2C 107.2(2) . .
C16C C4C C3C 119.8(3) . .
C16C C4C C5C 119.7(3) . .
C3C C4C C5C 108.7(2) . .
C65C C5C C1C 120.9(2) . .
C65C C5C C4C 121.8(3) . .
C1C C5C C4C 107.8(2) . .
C2C C6C C10C 120.1(2) . .
C2C C6C C7C 120.0(3) . .
C10C C6C C7C 108.2(3) . .
C63C C7C C8C 120.7(3) . .
C63C C7C C6C 121.4(3) . .
C8C C7C C6C 108.5(2) . .
C62C C8C C7C 121.6(2) . .
C62C C8C C9C 121.1(3) . .
C7C C8C C9C 107.7(2) . .
C22C C9C C10C 120.1(2) . .
C22C C9C C8C 119.8(3) . .
C10C C9C C8C 108.2(2) . .
C12C C10C C6C 120.3(3) . .
C12C C10C C9C 119.8(3) . .
C6C C10C C9C 107.5(2) . .
C3C C11C C12C 120.2(2) . .
C3C C11C C15C 119.4(2) . .
C12C C11C C15C 107.7(3) . .
C10C C12C C13C 120.3(3) . .
C10C C12C C11C 119.3(3) . .
C13C C12C C11C 107.9(2) . .
C21C C13C C12C 119.3(2) . .
C21C C13C C14C 119.3(3) . .
C12C C13C C14C 108.4(3) . .
C26C C14C C15C 119.9(2) . .
C26C C14C C13C 119.8(3) . .
C15C C14C C13C 107.9(3) . .
C17C C15C C14C 119.7(3) . .
C17C C15C C11C 119.7(3) . .
C14C C15C C11C 108.1(2) . .
C4C C16C C17C 120.1(2) . .
C4C C16C C20C 120.2(2) . .
C17C C16C C20C 108.2(3) . .
C15C C17C C18C 120.4(3) . .
C15C C17C C16C 120.1(3) . .
C18C C17C C16C 107.1(2) . .
C30C C18C C17C 119.6(2) . .
C30C C18C C19C 120.5(3) . .
C17C C18C C19C 108.4(2) . .
C67C C19C C20C 121.2(2) . .
C67C C19C C18C 120.9(3) . .
C20C C19C C18C 108.1(2) . .
C66C C20C C19C 121.6(3) . .
C66C C20C C16C 120.9(3) . .
C19C C20C C16C 108.2(2) . .
C13C C21C C25C 120.3(2) . .
C13C C21C C22C 119.9(3) . .
C25C C21C C22C 107.2(2) . .
C9C C22C C21C 120.6(3) . .
C9C C22C C23C 120.1(2) . .
C21C C22C C23C 108.3(2) . .
C61C C23C C24C 121.1(2) . .
C61C C23C C22C 121.4(3) . .
C24C C23C C22C 108.1(2) . .
C70C C24C C23C 121.1(2) . .
C70C C24C C25C 122.1(2) . .
C23C C24C C25C 107.6(3) . .
C27C C25C C21C 120.3(3) . .
C27C C25C C24C 119.8(2) . .
C21C C25C C24C 108.8(2) . .
C14C C26C C27C 120.7(2) . .
C14C C26C C30C 119.6(3) . .
C27C C26C C30C 107.2(2) . .
C25C C27C C26C 119.7(3) . .
C25C C27C C28C 119.4(2) . .
C26C C27C C28C 108.9(2) . .
C69C C28C C29C 120.7(2) . .
C69C C28C C27C 122.1(2) . .
C29C C28C C27C 107.7(3) . .
C68C C29C C28C 121.8(2) . .
C68C C29C C30C 121.0(3) . .
C28C C29C C30C 108.2(2) . .
C18C C30C C26C 120.7(3) . .
C18C C30C C29C 119.8(2) . .
C26C C30C C29C 108.0(2) . .
C56C C31C C35C 119.7(3) . .
C56C C31C C32C 120.1(3) . .
C35C C31C C32C 108.6(2) . .
C63C C32C C33C 121.0(2) . .
C63C C32C C31C 121.5(2) . .
C33C C32C C31C 108.0(2) . .
C32C C33C C62C 122.0(2) . .
C32C C33C C34C 108.2(2) . .
C62C C33C C34C 120.9(3) . .
C50C C34C C35C 120.1(3) . .
C50C C34C C33C 120.4(2) . .
C35C C34C C33C 108.4(3) . .
C45C C35C C31C 120.5(3) . .
C45C C35C C34C 119.8(3) . .
C31C C35C C34C 106.8(2) . .
C51C C36C C40C 120.1(3) . .
C51C C36C C37C 119.5(3) . .
C40C C36C C37C 108.8(2) . .
C68C C37C C38C 121.4(2) . .
C68C C37C C36C 121.5(3) . .
C38C C37C C36C 107.8(2) . .
C69C C38C C37C 121.2(2) . .
C69C C38C C39C 121.6(2) . .
C37C C38C C39C 108.1(2) . .
C47C C39C C38C 119.7(2) . .
C47C C39C C40C 119.8(3) . .
C38C C39C C40C 108.6(2) . .
C42C C40C C36C 120.5(3) . .
C42C C40C C39C 120.5(2) . .
C36C C40C C39C 106.7(2) . .
C46C C41C C45C 119.9(3) . .
C46C C41C C42C 119.7(3) . .
C45C C41C C42C 107.9(3) . .
C40C C42C C43C 119.6(3) . .
C40C C42C C41C 119.6(3) . .
C43C C42C C41C 107.9(3) . .
C55C C43C C42C 119.8(3) . .
C55C C43C C44C 118.8(3) . .
C42C C43C C44C 108.5(2) . .
C60C C44C C43C 120.5(3) . .
C60C C44C C45C 119.9(3) . .
C43C C44C C45C 107.0(3) . .
C35C C45C C41C 120.0(2) . .
C35C C45C C44C 119.2(3) . .
C41C C45C C44C 108.6(3) . .
C41C C46C C47C 120.4(2) . .
C41C C46C C50C 119.9(3) . .
C47C C46C C50C 107.0(2) . .
C39C C47C C46C 120.0(2) . .
C39C C47C C48C 119.6(2) . .
C46C C47C C48C 108.7(2) . .
C70C C48C C49C 121.3(2) . .
C70C C48C C47C 121.9(2) . .
C49C C48C C47C 108.1(2) . .
C61C C49C C48C 121.2(2) . .
C61C C49C C50C 121.8(3) . .
C48C C49C C50C 107.7(2) . .
C34C C50C C46C 120.3(2) . .
C34C C50C C49C 119.2(3) . .
C46C C50C C49C 108.5(2) . .
C36C C51C C55C 119.8(2) . .
C36C C51C C52C 120.3(3) . .
C55C C51C C52C 108.0(3) . .
C67C C52C C53C 121.3(3) . .
C67C C52C C51C 121.2(3) . .
C53C C52C C51C 108.3(2) . .
C66C C53C C52C 121.4(2) . .
C66C C53C C54C 121.6(3) . .
C52C C53C C54C 107.8(3) . .
C59C C54C C55C 120.1(3) . .
C59C C54C C53C 119.6(3) . .
C55C C54C C53C 108.9(3) . .
C43C C55C C54C 120.6(3) . .
C43C C55C C51C 120.2(3) . .
C54C C55C C51C 107.0(2) . .
C31C C56C C60C 120.0(3) . .
C31C C56C C57C 119.2(3) . .
C60C C56C C57C 108.7(2) . .
C64C C57C C58C 121.3(2) . .
C64C C57C C56C 121.9(2) . .
C58C C57C C56C 107.2(3) . .
C65C C58C C57C 121.0(3) . .
C65C C58C C59C 121.1(3) . .
C57C C58C C59C 108.5(2) . .
C54C C59C C58C 120.2(2) . .
C54C C59C C60C 119.7(3) . .
C58C C59C C60C 108.9(3) . .
C44C C60C C56C 120.6(3) . .
C44C C60C C59C 120.2(3) . .
C56C C60C C59C 106.7(3) . .
C49C C61C C23C 116.4(2) . .
C49C C61C C62C 118.6(2) . .
C23C C61C C62C 118.4(3) . .
C8C C62C C33C 115.7(3) . .
C8C C62C C61C 119.0(2) . .
C33C C62C C61C 118.8(2) . .
C32C C63C C7C 116.4(3) . .
C32C C63C C64C 118.7(2) . .
C7C C63C C64C 118.4(2) . .
C1C C64C C57C 116.6(2) . .
C1C C64C C63C 118.6(2) . .
C57C C64C C63C 118.3(3) . .
C5C C65C C58C 116.2(3) . .
C5C C65C C66C 118.2(2) . .
C58C C65C C66C 118.9(3) . .
C20C C66C C53C 115.9(3) . .
C20C C66C C65C 119.1(2) . .
C53C C66C C65C 118.3(2) . .
C52C C67C C19C 116.1(3) . .
C52C C67C C68C 118.5(2) . .
C19C C67C C68C 118.7(2) . .
C37C C68C C29C 115.9(2) . .
C37C C68C C67C 118.7(2) . .
C29C C68C C67C 118.8(3) . .
C38C C69C C28C 116.6(2) . .
C38C C69C C70C 118.3(2) . .
C28C C69C C70C 118.3(2) . .
C48C C70C C24C 116.4(2) . .
C48C C70C C69C 118.4(2) . .
C24C C70C C69C 118.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C3A 1.377(3) .
C1A C6A 1.504(4) .
C1A S1A 1.733(3) .
C2A C4A 1.381(3) .
C2A C7A 1.489(4) .
C2A S1A 1.737(3) .
C3A C4A 1.428(4) .
C3A S2A 1.763(3) .
C4A S3A 1.764(2) .
C5A C5A 1.346(6) 2_665
C5A S3A 1.762(3) 2_665
C5A S2A 1.774(3) .
C6A H6A1 0.9600 .
C6A H6A2 0.9600 .
C6A H6A3 0.9600 .
C7A H7A1 0.9600 .
C7A H7A2 0.9600 .
C7A H7A3 0.9600 .
S3A C5A 1.762(3) 2_665
C1B C3B 1.375(3) .
C1B C6B 1.506(3) .
C1B S1B 1.733(2) .
C2B C5B 1.373(3) 2_666
C2B C7B 1.502(3) .
C2B S1B 1.737(2) .
C3B C5B 1.437(3) 2_666
C3B S2B 1.764(2) .
C4B C4B 1.363(4) 2_666
C4B S3B 1.764(3) .
C4B S2B 1.771(2) .
C5B C2B 1.373(3) 2_666
C5B C3B 1.437(3) 2_666
C5B S3B 1.772(2) .
C6B H6B1 0.9600 .
C6B H6B2 0.9600 .
C6B H6B3 0.9600 .
C7B H7B1 0.9600 .
C7B H7B2 0.9600 .
C7B H7B3 0.9600 .
C1C C64C 1.414(4) .
C1C C5C 1.441(4) .
C1C C2C 1.454(4) .
C2C C6C 1.389(4) .
C2C C3C 1.450(4) .
C3C C11C 1.389(4) .
C3C C4C 1.446(4) .
C4C C16C 1.385(4) .
C4C C5C 1.452(4) .
C5C C65C 1.422(4) .
C6C C10C 1.451(4) .
C6C C7C 1.453(4) .
C7C C63C 1.427(4) .
C7C C8C 1.439(4) .
C8C C62C 1.415(4) .
C8C C9C 1.463(4) .
C9C C22C 1.371(4) .
C9C C10C 1.453(4) .
C10C C12C 1.398(4) .
C11C C12C 1.459(4) .
C11C C15C 1.461(4) .
C12C C13C 1.444(4) .
C13C C21C 1.406(4) .
C13C C14C 1.457(4) .
C14C C26C 1.397(4) .
C14C C15C 1.446(4) .
C15C C17C 1.397(4) .
C16C C17C 1.454(4) .
C16C C20C 1.456(4) .
C17C C18C 1.447(4) .
C18C C30C 1.376(4) .
C18C C19C 1.457(4) .
C19C C67C 1.423(4) .
C19C C20C 1.425(4) .
C20C C66C 1.422(4) .
C21C C25C 1.444(4) .
C21C C22C 1.449(4) .
C22C C23C 1.451(4) .
C23C C61C 1.423(3) .
C23C C24C 1.440(4) .
C24C C70C 1.425(4) .
C24C C25C 1.448(4) .
C25C C27C 1.394(4) .
C26C C27C 1.444(4) .
C26C C30C 1.451(4) .
C27C C28C 1.447(4) .
C28C C69C 1.427(4) .
C28C C29C 1.435(4) .
C29C C68C 1.428(4) .
C29C C30C 1.456(4) .
C31C C56C 1.389(4) .
C31C C35C 1.450(4) .
C31C C32C 1.453(4) .
C32C C63C 1.418(4) .
C32C C33C 1.424(4) .
C33C C62C 1.426(4) .
C33C C34C 1.456(4) .
C34C C50C 1.384(4) .
C34C C35C 1.452(4) .
C35C C45C 1.398(4) .
C36C C51C 1.383(4) .
C36C C40C 1.454(4) .
C36C C37C 1.454(4) .
C37C C68C 1.425(4) .
C37C C38C 1.437(4) .
C38C C69C 1.424(4) .
C38C C39C 1.453(4) .
C39C C47C 1.392(4) .
C39C C40C 1.456(4) .
C40C C42C 1.391(4) .
C41C C46C 1.398(4) .
C41C C45C 1.448(4) .
C41C C42C 1.460(4) .
C42C C43C 1.451(4) .
C43C C55C 1.399(4) .
C43C C44C 1.462(4) .
C44C C60C 1.380(5) .
C44C C45C 1.463(4) .
C46C C47C 1.448(4) .
C46C C50C 1.449(4) .
C47C C48C 1.449(4) .
C48C C70C 1.420(4) .
C48C C49C 1.438(4) .
C49C C61C 1.419(4) .
C49C C50C 1.456(3) .
C51C C55C 1.453(4) .
C51C C52C 1.455(4) .
C52C C67C 1.423(4) .
C52C C53C 1.426(4) .
C53C C66C 1.425(4) .
C53C C54C 1.451(4) .
C54C C59C 1.395(4) .
C54C C55C 1.440(5) .
C56C C60C 1.450(4) .
C56C C57C 1.464(4) .
C57C C64C 1.415(4) .
C57C C58C 1.436(4) .
C58C C65C 1.430(4) .
C58C C59C 1.444(4) .
C59C C60C 1.451(4) .
C61C C62C 1.463(4) .
C63C C64C 1.481(4) .
C65C C66C 1.472(4) .
C67C C68C 1.469(4) .
C69C C70C 1.476(3) .
