#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515591.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_1515591
loop_
_publ_author_name
'Chiu, Chien-Yang'
'Kim, Bumjung'
'Gorodetsky, Alon A.'
'Sattler, Wesley'
'Wei, Sujun'
'Sattler, Aaron'
'Steigerwald, Michael'
'Nuckolls, Colin'
_publ_section_title
;
 Shape-shifting in contorted dibenzotetrathienocoronenes
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              1480
_journal_paper_doi               10.1039/c1sc00156f
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C310 H64 S4'
_chemical_formula_weight         3915.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.901(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.514(5)
_cell_length_b                   19.373(4)
_cell_length_c                   19.548(4)
_cell_measurement_reflns_used    6907
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.40
_cell_measurement_theta_min      2.15
_cell_volume                     8066(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_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       'φ and ω 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  0.2303
_diffrn_reflns_av_sigmaI/netI    0.1915
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            111637
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.9721
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.724
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         20019
_refine_ls_number_restraints     5004
_refine_ls_restrained_S_all      1.634
_refine_ls_R_factor_all          0.3184
_refine_ls_R_factor_gt           0.1623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3811
_refine_ls_wR_factor_ref         0.4275
_reflns_number_gt                7325
_reflns_number_total             20019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00156f.txt
_cod_data_source_block           fw60s10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1515591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6857(2) 1.1754(3) -0.28329(10) 0.123(5) Uani 1 1 d GU
C2 C 0.6300(2) 1.2036(3) -0.27086(14) 0.143(6) Uani 1 1 d GU
C3 C 0.59844(16) 1.1474(3) -0.24684(18) 0.148(6) Uani 1 1 d GU
C4 C 0.6347(2) 1.0845(3) -0.24445(19) 0.114(5) Uani 1 1 d GU
C5 C 0.6886(2) 1.1018(3) -0.26697(15) 0.140(5) Uani 1 1 d GU
C6 C 0.6224(2) 1.2651(3) -0.2369(2) 0.127(5) Uani 1 1 d GU
C7 C 0.6776(2) 1.3095(2) -0.2190(2) 0.155(6) Uani 1 1 d GU
C8 C 0.6842(2) 1.34301(14) -0.1501(3) 0.148(6) Uani 1 1 d GU
C9 C 0.6331(2) 1.31927(18) -0.1255(3) 0.163(6) Uani 1 1 d GU
C10 C 0.59493(16) 1.2711(2) -0.1792(3) 0.153(6) Uani 1 1 d GU
C11 C 0.7332(2) 1.2253(3) -0.26260(15) 0.145(5) Uani 1 1 d GU
C12 C 0.7356(3) 1.2912(2) -0.2258(2) 0.141(6) Uani 1 1 d GU
C13 C 0.7988(2) 1.2999(2) -0.1749(3) 0.151(6) Uani 1 1 d GU
C14 C 0.8355(2) 1.2392(3) -0.1802(2) 0.115(4) Uani 1 1 d GU
C15 C 0.7949(2) 1.1932(3) -0.2344(2) 0.142(5) Uani 1 1 d GU
C16 C 0.8040(2) 1.1225(3) -0.2197(2) 0.128(5) Uani 1 1 d GU
C17 C 0.84950(18) 1.0980(2) -0.1525(3) 0.116(5) Uani 1 1 d GU
C18 C 0.8235(2) 1.0368(2) -0.1293(3) 0.109(4) Uani 1 1 d GU
C19 C 0.7619(2) 1.02350(18) -0.1822(3) 0.104(4) Uani 1 1 d GU
C20 C 0.7499(2) 1.0765(2) -0.2380(2) 0.118(5) Uani 1 1 d GU
C21 C 0.87842(15) 1.2203(3) -0.1133(3) 0.100(4) Uani 1 1 d GU
C22 C 0.88593(13) 1.1459(3) -0.1029(3) 0.119(4) Uani 1 1 d GU
C23 C 0.89348(10) 1.1309(3) -0.0274(3) 0.111(4) Uani 1 1 d GU
C24 C 0.89065(11) 1.1960(3) 0.0088(2) 0.123(5) Uani 1 1 d GU
C25 C 0.88134(14) 1.2513(2) -0.0443(3) 0.099(4) Uani 1 1 d GU
C26 C 0.7285(3) 1.0555(2) 0.0467(2) 0.141(6) Uani 1 1 d GU
C27 C 0.7276(2) 1.1217(3) 0.08178(15) 0.149(6) Uani 1 1 d GU
C28 C 0.6651(2) 1.1513(3) 0.0508(2) 0.146(5) Uani 1 1 d GU
C29 C 0.6273(2) 1.1033(3) -0.0033(3) 0.117(5) Uani 1 1 d GU
C30 C 0.6665(2) 1.0441(2) -0.0058(3) 0.159(6) Uani 1 1 d GU
C31 C 0.7777(2) 1.1686(3) 0.10202(10) 0.104(4) Uani 1 1 d GU
C32 C 0.8336(2) 1.1414(3) 0.08922(14) 0.138(5) Uani 1 1 d GU
C33 C 0.86391(16) 1.1981(3) 0.06426(18) 0.129(5) Uani 1 1 d GU
C34 C 0.8268(2) 1.2603(2) 0.06164(18) 0.113(5) Uani 1 1 d GU
C35 C 0.7735(2) 1.2420(3) 0.08497(15) 0.131(5) Uani 1 1 d GU
C36 C 0.7092(2) 1.00051(14) -0.1655(3) 0.114(4) Uani 1 1 d GU
C37 C 0.6463(2) 1.0295(2) -0.1953(3) 0.116(5) Uani 1 1 d GU
C38 C 0.62042(19) 1.0371(2) -0.1363(3) 0.143(5) Uani 1 1 d GU
C39 C 0.6673(2) 1.01270(15) -0.0701(3) 0.129(5) Uani 1 1 d GU
C40 C 0.7222(3) 0.99010(10) -0.0882(3) 0.140(5) Uani 1 1 d GU
C41 C 0.84215(19) 1.30600(19) -0.0397(3) 0.131(5) Uani 1 1 d GU
C42 C 0.8011(2) 1.33085(15) -0.1094(3) 0.133(5) Uani 1 1 d GU
C43 C 0.7434(3) 1.35601(10) -0.0995(3) 0.150(6) Uani 1 1 d GU
C44 C 0.7488(2) 1.34672(13) -0.0237(3) 0.124(5) Uani 1 1 d GU
C45 C 0.8098(2) 1.31581(19) 0.0133(2) 0.113(4) Uani 1 1 d GU
C46 C 0.56986(10) 1.2141(3) -0.1540(3) 0.130(5) Uani 1 1 d GU
C47 C 0.57222(11) 1.1492(3) -0.1909(2) 0.135(5) Uani 1 1 d GU
C48 C 0.58081(14) 1.0934(3) -0.1386(3) 0.124(5) Uani 1 1 d GU
C49 C 0.58378(15) 1.1237(3) -0.0693(3) 0.128(5) Uani 1 1 d GU
C50 C 0.57701(13) 1.1983(3) -0.0788(3) 0.127(5) Uani 1 1 d GU
C51 C 0.61212(18) 1.2489(3) -0.0317(3) 0.131(5) Uani 1 1 d GU
C52 C 0.6573(2) 1.2218(3) 0.0344(2) 0.125(5) Uani 1 1 d GU
C53 C 0.7121(2) 1.2668(2) 0.0544(2) 0.124(5) Uani 1 1 d GU
C54 C 0.7008(2) 1.32182(18) 0.0008(3) 0.123(5) Uani 1 1 d GU
C55 C 0.6390(2) 1.3107(2) -0.0524(3) 0.133(5) Uani 1 1 d GU
C56 C 0.8390(2) 1.0809(2) 0.0525(2) 0.117(5) Uani 1 1 d GU
C57 C 0.7843(2) 1.0358(2) 0.0350(2) 0.148(6) Uani 1 1 d GU
C58 C 0.7791(2) 1.00032(13) -0.0325(3) 0.131(5) Uani 1 1 d GU
C59 C 0.8306(2) 1.02345(18) -0.0567(3) 0.139(5) Uani 1 1 d GU
C60 C 0.86767(16) 1.0732(2) -0.0041(3) 0.144(6) Uani 1 1 d GU
C101 C 0.24401(19) 1.2648(3) -0.18844(16) 0.133(5) Uani 1 1 d GU
C102 C 0.19571(14) 1.2926(3) -0.16134(19) 0.120(5) Uani 1 1 d GU
C103 C 0.18995(15) 1.2465(3) -0.1049(3) 0.118(5) Uani 1 1 d GU
C104 C 0.2347(2) 1.1903(2) -0.0970(3) 0.161(6) Uani 1 1 d GU
C105 C 0.2681(2) 1.2016(2) -0.1487(2) 0.129(5) Uani 1 1 d GU
C106 C 0.18476(14) 1.3608(3) -0.14483(19) 0.128(5) Uani 1 1 d GU
C107 C 0.2243(2) 1.4107(3) -0.16563(18) 0.142(5) Uani 1 1 d GU
C108 C 0.2411(2) 1.4648(2) -0.1109(2) 0.136(5) Uani 1 1 d GU
C109 C 0.2120(2) 1.4483(2) -0.0562(3) 0.143(5) Uani 1 1 d GU
C110 C 0.17721(13) 1.3840(3) -0.0772(2) 0.125(5) Uani 1 1 d GU
C111 C 0.2768(2) 1.3203(3) -0.20504(10) 0.118(5) Uani 1 1 d GU
C112 C 0.2737(2) 1.3940(3) -0.19143(15) 0.136(5) Uani 1 1 d GU
C113 C 0.3373(3) 1.4216(3) -0.1707(2) 0.147(5) Uani 1 1 d GU
C114 C 0.3798(2) 1.3650(3) -0.17156(19) 0.129(5) Uani 1 1 d GU
C115 C 0.3424(2) 1.3024(3) -0.19276(13) 0.106(4) Uani 1 1 d GU
C116 C 0.3704(2) 1.2416(3) -0.15826(19) 0.128(5) Uani 1 1 d GU
C117 C 0.43185(19) 1.2428(3) -0.1026(2) 0.119(5) Uani 1 1 d GU
C118 C 0.4315(2) 1.1921(2) -0.0476(3) 0.189(7) Uani 1 1 d GU
C119 C 0.3698(3) 1.15957(16) -0.0693(3) 0.134(5) Uani 1 1 d GU
C120 C 0.3320(2) 1.1902(2) -0.1377(2) 0.165(6) Uani 1 1 d GU
C121 C 0.4378(2) 1.3712(3) -0.1168(3) 0.153(6) Uani 1 1 d GU
C122 C 0.46420(16) 1.3055(3) -0.0847(2) 0.138(5) Uani 1 1 d GU
C123 C 0.49500(11) 1.3165(3) -0.0075(3) 0.155(6) Uani 1 1 d GU
C124 C 0.48766(14) 1.3890(3) 0.0081(3) 0.154(6) Uani 1 1 d GU
C125 C 0.4523(2) 1.4228(3) -0.0595(3) 0.159(6) Uani 1 1 d GU
C126 C 0.3994(2) 1.2628(3) 0.16326(14) 0.129(5) Uani 1 1 d GU
C127 C 0.3930(2) 1.3361(3) 0.17645(10) 0.123(5) Uani 1 1 d GU
C128 C 0.3266(2) 1.3506(3) 0.16267(13) 0.108(4) Uani 1 1 d GU
C129 C 0.2919(2) 1.2864(3) 0.14097(18) 0.133(5) Uani 1 1 d GU
C130 C 0.3369(3) 1.2321(3) 0.1413(2) 0.142(5) Uani 1 1 d GU
C131 C 0.42848(19) 1.3887(3) 0.15933(17) 0.142(5) Uani 1 1 d GU
C132 C 0.47662(14) 1.3618(3) 0.1315(2) 0.141(6) Uani 1 1 d GU
C133 C 0.48101(15) 1.4079(3) 0.0744(3) 0.141(6) Uani 1 1 d GU
C134 C 0.4356(2) 1.4634(2) 0.0670(3) 0.161(6) Uani 1 1 d GU
C135 C 0.4031(2) 1.4515(2) 0.1195(2) 0.143(6) Uani 1 1 d GU
C136 C 0.3370(3) 1.14112(10) -0.0222(3) 0.152(6) Uani 1 1 d GU
C137 C 0.2708(3) 1.15560(15) -0.0344(3) 0.180(7) Uani 1 1 d GU
C138 C 0.2645(3) 1.1807(2) 0.0332(3) 0.164(6) Uani 1 1 d GU
C139 C 0.3269(3) 1.18180(19) 0.0873(3) 0.163(6) Uani 1 1 d GU
C140 C 0.3716(3) 1.15731(15) 0.0530(3) 0.141(6) Uani 1 1 d GU
C141 C 0.4090(3) 1.4736(2) -0.0563(3) 0.168(6) Uani 1 1 d GU
C142 C 0.3503(3) 1.4721(2) -0.1166(3) 0.172(6) Uani 1 1 d GU
C143 C 0.3004(3) 1.49618(15) -0.0902(3) 0.145(5) Uani 1 1 d GU
C144 C 0.3282(3) 1.51257(10) -0.0136(3) 0.171(6) Uani 1 1 d GU
C145 C 0.3953(3) 1.49861(15) 0.0073(3) 0.177(7) Uani 1 1 d GU
C146 C 0.17722(11) 1.3378(3) -0.0220(2) 0.149(6) Uani 1 1 d GU
C147 C 0.18388(13) 1.2653(3) -0.0382(3) 0.143(5) Uani 1 1 d GU
C148 C 0.2186(2) 1.2308(3) 0.0291(3) 0.146(6) Uani 1 1 d GU
C149 C 0.2333(2) 1.2819(3) 0.0869(2) 0.165(6) Uani 1 1 d GU
C150 C 0.20779(16) 1.3480(3) 0.0553(2) 0.140(5) Uani 1 1 d GU
C151 C 0.2377(2) 1.4123(3) 0.0703(2) 0.118(5) Uani 1 1 d GU
C152 C 0.2993(2) 1.4107(3) 0.12590(19) 0.128(5) Uani 1 1 d GU
C153 C 0.3389(2) 1.4619(2) 0.1071(2) 0.178(6) Uani 1 1 d GU
C154 C 0.3018(3) 1.49510(16) 0.0399(3) 0.136(5) Uani 1 1 d GU
C155 C 0.2393(2) 1.4645(2) 0.0172(3) 0.178(6) Uani 1 1 d GU
C156 C 0.48486(13) 1.2935(3) 0.1127(2) 0.135(5) Uani 1 1 d GU
C157 C 0.4460(2) 1.2432(3) 0.13400(18) 0.139(5) Uani 1 1 d GU
C158 C 0.4311(2) 1.1877(2) 0.0807(2) 0.151(6) Uani 1 1 d GU
C159 C 0.4608(2) 1.2038(2) 0.0265(3) 0.143(6) Uani 1 1 d GU
C160 C 0.49400(12) 1.2691(3) 0.0462(2) 0.131(5) Uani 1 1 d GU
C201 C 0.4527(4) 0.5628(5) 0.3303(6) 0.079(3) Uani 1 1 d U
H20A H 0.4955 0.5508 0.3606 0.118 Uiso 1 1 calc R
H20B H 0.4417 0.6085 0.3442 0.118 Uiso 1 1 calc R
H20C H 0.4505 0.5635 0.2794 0.118 Uiso 1 1 calc R
C202 C 0.4069(3) 0.5094(4) 0.3409(5) 0.0418(18) Uani 1 1 d U
H20D H 0.4109 0.5074 0.3928 0.050 Uiso 1 1 calc R
H20E H 0.4182 0.4634 0.3267 0.050 Uiso 1 1 calc R
C203 C 0.3388(3) 0.5252(4) 0.2970(4) 0.0357(16) Uani 1 1 d U
H20F H 0.3346 0.5276 0.2451 0.043 Uiso 1 1 calc R
H20G H 0.3271 0.5708 0.3116 0.043 Uiso 1 1 calc R
C204 C 0.2271(3) 0.4746(4) 0.2594(4) 0.0283(14) Uani 1 1 d U
C205 C 0.0484(3) 0.8803(3) 0.3448(4) 0.0274(15) Uani 1 1 d U
H20H H 0.0512 0.8521 0.3880 0.033 Uiso 1 1 calc R
H20I H 0.0056 0.9002 0.3267 0.033 Uiso 1 1 calc R
C206 C -0.0785(3) 0.8003(4) -0.0787(4) 0.0296(14) Uani 1 1 d U
H20J H -0.0758 0.8491 -0.0737 0.036 Uiso 1 1 calc R
C207 C 0.2937(3) 0.4700(4) 0.3082(4) 0.0321(15) Uani 1 1 d U
H20K H 0.3103 0.4240 0.3016 0.039 Uiso 1 1 calc R
H20L H 0.2940 0.4728 0.3588 0.039 Uiso 1 1 calc R
C208 C 0.1229(3) 0.5203(3) 0.1802(3) 0.0190(12) Uani 1 1 d U
C209 C -0.1118(3) 0.7722(3) -0.1448(4) 0.0262(13) Uani 1 1 d U
H20M H -0.1326 0.8015 -0.1842 0.031 Uiso 1 1 calc R
C210 C 0.0959(4) 0.9387(4) 0.3666(4) 0.0390(19) Uani 1 1 d U
H21A H 0.0878 0.9664 0.4045 0.059 Uiso 1 1 calc R
H21B H 0.0922 0.9678 0.3245 0.059 Uiso 1 1 calc R
H21C H 0.1384 0.9193 0.3848 0.059 Uiso 1 1 calc R
C211 C -0.0204(3) 0.6406(3) 0.0306(3) 0.0153(10) Uani 1 1 d U
C212 C -0.1337(3) 0.5489(3) -0.1651(3) 0.0165(12) Uani 1 1 d U
C213 C 0.0583(3) 0.8342(3) 0.2871(4) 0.0245(13) Uani 1 1 d U
H21D H 0.1014 0.8150 0.3047 0.029 Uiso 1 1 calc R
H21E H 0.0544 0.8621 0.2435 0.029 Uiso 1 1 calc R
C214 C 0.0112(3) 0.7750(3) 0.2669(4) 0.0241(13) Uani 1 1 d U
H21F H 0.0136 0.7495 0.3116 0.029 Uiso 1 1 calc R
H21G H -0.0315 0.7949 0.2477 0.029 Uiso 1 1 calc R
C215 C -0.1148(3) 0.7027(3) -0.1537(3) 0.0207(12) Uani 1 1 d U
H21H H -0.1358 0.6844 -0.2004 0.025 Uiso 1 1 calc R
C216 C -0.0453(3) 0.5413(3) -0.0532(3) 0.0162(11) Uani 1 1 d U
C217 C -0.0539(3) 0.6849(3) -0.0269(3) 0.0180(11) Uani 1 1 d U
C218 C 0.0710(3) 0.5584(3) 0.1356(3) 0.0167(11) Uani 1 1 d U
C219 C -0.0506(3) 0.7615(3) -0.0226(3) 0.0129(11) Uani 1 1 d U
H21I H -0.0278 0.7829 0.0219 0.016 Uiso 1 1 calc R
C220 C -0.1941(3) 0.5729(3) -0.2122(3) 0.0175(13) Uani 1 1 d U
H22A H -0.2091 0.6183 -0.2099 0.021 Uiso 1 1 calc R
C221 C 0.0192(3) 0.7243(3) 0.2127(3) 0.0197(12) Uani 1 1 d U
C222 C 0.0359(3) 0.5297(3) 0.0679(3) 0.0150(11) Uani 1 1 d U
C223 C -0.0141(3) 0.7250(3) 0.1398(3) 0.0113(11) Uani 1 1 d U
H22B H -0.0443 0.7586 0.1156 0.014 Uiso 1 1 calc R
C224 C 0.0510(3) 0.6230(3) 0.1542(3) 0.0172(11) Uani 1 1 d U
C225 C -0.0893(3) 0.5832(3) -0.1055(3) 0.0163(11) Uani 1 1 d U
C226 C -0.0094(3) 0.5714(3) 0.0157(3) 0.0160(11) Uani 1 1 d U
C227 C 0.0057(3) 0.6629(3) 0.1044(3) 0.0174(11) Uani 1 1 d U
C228 C -0.0876(3) 0.6565(3) -0.0960(3) 0.0166(10) Uani 1 1 d U
C301 C 0.0785(4) 1.0895(4) -0.0965(5) 0.044(2) Uani 1 1 d .
H30A H 0.1066 1.1246 -0.0715 0.053 Uiso 1 1 calc R
C302 C -0.0076(4) 1.0116(4) -0.1052(5) 0.039(2) Uani 1 1 d .
H30B H -0.0379 0.9937 -0.0857 0.047 Uiso 1 1 calc R
C303 C -0.0480(4) 0.9306(4) -0.2081(5) 0.052(2) Uani 1 1 d .
H30C H -0.0768 0.9196 -0.1812 0.078 Uiso 1 1 calc R
H30D H -0.0239 0.8893 -0.2113 0.078 Uiso 1 1 calc R
H30E H -0.0722 0.9461 -0.2569 0.078 Uiso 1 1 calc R
C304 C 0.0334(4) 1.0633(4) -0.0686(4) 0.049(2) Uani 1 1 d .
H30F H 0.0307 1.0808 -0.0244 0.058 Uiso 1 1 calc R
C305 C 0.0412(4) 1.0126(4) -0.1974(4) 0.041(2) Uani 1 1 d .
H30G H 0.0442 0.9950 -0.2415 0.049 Uiso 1 1 calc R
C306 C 0.0815(4) 1.0632(4) -0.1613(5) 0.050(2) Uani 1 1 d .
H30H H 0.1120 1.0807 -0.1809 0.060 Uiso 1 1 calc R
C307 C -0.0043(4) 0.9865(4) -0.1700(4) 0.0323(18) Uani 1 1 d .
S1 S 0.18495(9) 0.55279(9) 0.25093(9) 0.0291(5) Uani 1 1 d .
S2 S 0.07438(9) 0.65923(9) 0.23965(9) 0.0278(4) 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 0.0033 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'
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
C11 C1 C5 129.4 . .
C11 C1 C2 108.2 . .
C5 C1 C2 108.0 . .
C6 C2 C1 129.8 . .
C6 C2 C3 109.7 . .
C1 C2 C3 108.0 . .
C47 C3 C4 111.7 . .
C47 C3 C2 127.1 . .
C4 C3 C2 108.0 . .
C37 C4 C5 113.2 . .
C37 C4 C3 129.4 . .
C5 C4 C3 108.0 . .
C20 C5 C1 113.6 . .
C20 C5 C4 127.2 . .
C1 C5 C4 108.0 . .
C2 C6 C10 125.6 . .
C2 C6 C7 113.1 . .
C10 C6 C7 108.0 . .
C12 C7 C6 125.1 . .
C12 C7 C8 112.4 . .
C6 C7 C8 108.0 . .
C43 C8 C7 121.4 . .
C43 C8 C9 119.7 . .
C7 C8 C9 108.0 . .
C55 C9 C10 119.8 . .
C55 C9 C8 123.3 . .
C10 C9 C8 108.0 . .
C46 C10 C6 122.0 . .
C46 C10 C9 117.6 . .
C6 C10 C9 108.0 . .
C1 C11 C12 130.5 . .
C1 C11 C15 111.1 . .
C12 C11 C15 108.0 . .
C7 C12 C11 112.5 . .
C7 C12 C13 129.8 . .
C11 C12 C13 108.0 . .
C42 C13 C12 114.3 . .
C42 C13 C14 123.8 . .
C12 C13 C14 108.0 . .
C21 C14 C15 126.8 . .
C21 C14 C13 112.3 . .
C15 C14 C13 108.0 . .
C16 C15 C14 115.7 . .
C16 C15 C11 123.6 . .
C14 C15 C11 108.0 . .
C15 C16 C20 119.5 . .
C15 C16 C17 121.1 . .
C20 C16 C17 108.0 . .
C22 C17 C16 119.4 . .
C22 C17 C18 121.8 . .
C16 C17 C18 108.0 . .
C59 C18 C17 122.7 . .
C59 C18 C19 117.1 . .
C17 C18 C19 108.0 . .
C36 C19 C18 125.1 . .
C36 C19 C20 115.6 . .
C18 C19 C20 108.0 . .
C5 C20 C16 121.4 . .
C5 C20 C19 118.0 . .
C16 C20 C19 108.0 . .
C14 C21 C22 113.8 . .
C14 C21 C25 124.6 . .
C22 C21 C25 108.0 . .
C17 C22 C23 114.8 . .
C17 C22 C21 122.9 . .
C23 C22 C21 108.0 . .
C60 C23 C22 124.3 . .
C60 C23 C24 116.4 . .
C22 C23 C24 108.0 . .
C33 C24 C25 122.0 . .
C33 C24 C23 119.9 . .
C25 C24 C23 108.0 . .
C41 C25 C24 117.3 . .
C41 C25 C21 122.0 . .
C24 C25 C21 108.0 . .
C57 C26 C30 123.2 . .
C57 C26 C27 117.8 . .
C30 C26 C27 108.0 . .
C31 C27 C28 116.4 . .
C31 C27 C26 124.8 . .
C28 C27 C26 108.0 . .
C52 C28 C29 117.1 . .
C52 C28 C27 120.6 . .
C29 C28 C27 108.0 . .
C49 C29 C28 123.9 . .
C49 C29 C30 116.2 . .
C28 C29 C30 108.0 . .
C39 C30 C26 114.2 . .
C39 C30 C29 123.8 . .
C26 C30 C29 108.0 . .
C27 C31 C32 112.2 . .
C27 C31 C35 125.5 . .
C32 C31 C35 108.0 . .
C56 C32 C31 127.8 . .
C56 C32 C33 109.3 . .
C31 C32 C33 108.0 . .
C24 C33 C32 127.0 . .
C24 C33 C34 112.5 . .
C32 C33 C34 108.0 . .
C45 C34 C35 109.0 . .
C45 C34 C33 133.3 . .
C35 C34 C33 108.0 . .
C53 C35 C34 125.5 . .
C53 C35 C31 114.5 . .
C34 C35 C31 108.0 . .
C19 C36 C40 112.6 . .
C19 C36 C37 124.9 . .
C40 C36 C37 108.0 . .
C4 C37 C36 120.5 . .
C4 C37 C38 115.7 . .
C36 C37 C38 108.0 . .
C48 C38 C39 123.5 . .
C48 C38 C37 117.8 . .
C39 C38 C37 108.0 . .
C30 C39 C38 116.0 . .
C30 C39 C40 127.3 . .
C38 C39 C40 108.0 . .
C58 C40 C36 127.8 . .
C58 C40 C39 113.7 . .
C36 C40 C39 108.0 . .
C25 C41 C42 114.3 . .
C25 C41 C45 127.9 . .
C42 C41 C45 108.0 . .
C13 C42 C41 122.5 . .
C13 C42 C43 119.7 . .
C41 C42 C43 108.0 . .
C8 C43 C42 122.0 . .
C8 C43 C44 116.3 . .
C42 C43 C44 108.0 . .
C54 C44 C45 113.4 . .
C54 C44 C43 124.7 . .
C45 C44 C43 108.0 . .
C34 C45 C44 131.0 . .
C34 C45 C41 106.8 . .
C44 C45 C41 108.0 . .
C10 C46 C50 126.4 . .
C10 C46 C47 115.0 . .
C50 C46 C47 108.0 . .
C3 C47 C46 120.1 . .
C3 C47 C48 122.3 . .
C46 C47 C48 108.0 . .
C38 C48 C49 116.5 . .
C38 C48 C47 122.6 . .
C49 C48 C47 108.0 . .
C29 C49 C48 123.3 . .
C29 C49 C50 114.3 . .
C48 C49 C50 108.0 . .
C51 C50 C46 111.8 . .
C51 C50 C49 126.5 . .
C46 C50 C49 108.0 . .
C50 C51 C55 126.0 . .
C50 C51 C52 114.4 . .
C55 C51 C52 108.0 . .
C28 C52 C53 119.4 . .
C28 C52 C51 123.6 . .
C53 C52 C51 108.0 . .
C35 C53 C54 118.4 . .
C35 C53 C52 122.8 . .
C54 C53 C52 108.0 . .
C44 C54 C53 121.5 . .
C44 C54 C55 118.1 . .
C53 C54 C55 108.0 . .
C9 C55 C51 118.1 . .
C9 C55 C54 117.6 . .
C51 C55 C54 108.0 . .
C32 C56 C57 114.4 . .
C32 C56 C60 127.4 . .
C57 C56 C60 108.0 . .
C26 C57 C56 122.2 . .
C26 C57 C58 117.5 . .
C56 C57 C58 108.0 . .
C40 C58 C59 114.5 . .
C40 C58 C57 123.8 . .
C59 C58 C57 108.0 . .
C18 C59 C58 122.9 . .
C18 C59 C60 116.3 . .
C58 C59 C60 108.0 . .
C23 C60 C56 119.8 . .
C23 C60 C59 120.1 . .
C56 C60 C59 108.0 . .
C111 C101 C102 108.2 . .
C111 C101 C105 129.4 . .
C102 C101 C105 108.0 . .
C106 C102 C103 109.7 . .
C106 C102 C101 129.7 . .
C103 C102 C101 108.0 . .
C147 C103 C102 127.1 . .
C147 C103 C104 111.7 . .
C102 C103 C104 108.0 . .
C137 C104 C103 129.4 . .
C137 C104 C105 113.2 . .
C103 C104 C105 108.0 . .
C120 C105 C104 127.2 . .
C120 C105 C101 113.6 . .
C104 C105 C101 108.0 . .
C102 C106 C110 125.5 . .
C102 C106 C107 113.1 . .
C110 C106 C107 108.0 . .
C112 C107 C108 112.5 . .
C112 C107 C106 125.1 . .
C108 C107 C106 108.0 . .
C143 C108 C107 121.4 . .
C143 C108 C109 119.7 . .
C107 C108 C109 108.0 . .
C155 C109 C110 119.8 . .
C155 C109 C108 123.3 . .
C110 C109 C108 108.0 . .
C146 C110 C109 117.6 . .
C146 C110 C106 122.0 . .
C109 C110 C106 108.0 . .
C101 C111 C115 111.1 . .
C101 C111 C112 130.5 . .
C115 C111 C112 108.0 . .
C107 C112 C113 129.7 . .
C107 C112 C111 112.5 . .
C113 C112 C111 108.0 . .
C142 C113 C114 123.8 . .
C142 C113 C112 114.3 . .
C114 C113 C112 108.0 . .
C121 C114 C113 112.3 . .
C121 C114 C115 126.8 . .
C113 C114 C115 108.0 . .
C116 C115 C111 123.6 . .
C116 C115 C114 115.7 . .
C111 C115 C114 108.0 . .
C115 C116 C117 121.1 . .
C115 C116 C120 119.5 . .
C117 C116 C120 108.0 . .
C122 C117 C118 121.8 . .
C122 C117 C116 119.4 . .
C118 C117 C116 108.0 . .
C159 C118 C117 122.7 . .
C159 C118 C119 117.1 . .
C117 C118 C119 108.0 . .
C136 C119 C120 115.6 . .
C136 C119 C118 125.1 . .
C120 C119 C118 108.0 . .
C105 C120 C119 118.0 . .
C105 C120 C116 121.4 . .
C119 C120 C116 108.0 . .
C114 C121 C125 124.5 . .
C114 C121 C122 113.8 . .
C125 C121 C122 108.0 . .
C117 C122 C123 114.8 . .
C117 C122 C121 122.9 . .
C123 C122 C121 108.0 . .
C160 C123 C122 124.2 . .
C160 C123 C124 116.3 . .
C122 C123 C124 108.0 . .
C133 C124 C125 122.0 . .
C133 C124 C123 119.9 . .
C125 C124 C123 108.0 . .
C141 C125 C124 117.3 . .
C141 C125 C121 122.0 . .
C124 C125 C121 108.0 . .
C157 C126 C130 123.2 . .
C157 C126 C127 117.8 . .
C130 C126 C127 108.0 . .
C131 C127 C126 124.8 . .
C131 C127 C128 116.4 . .
C126 C127 C128 108.0 . .
C152 C128 C127 120.6 . .
C152 C128 C129 117.0 . .
C127 C128 C129 108.0 . .
C149 C129 C128 123.9 . .
C149 C129 C130 116.2 . .
C128 C129 C130 108.0 . .
C139 C130 C126 114.2 . .
C139 C130 C129 123.8 . .
C126 C130 C129 108.0 . .
C127 C131 C135 125.5 . .
C127 C131 C132 112.2 . .
C135 C131 C132 108.0 . .
C156 C132 C133 109.3 . .
C156 C132 C131 127.8 . .
C133 C132 C131 108.0 . .
C124 C133 C134 112.5 . .
C124 C133 C132 127.0 . .
C134 C133 C132 108.0 . .
C145 C134 C133 133.3 . .
C145 C134 C135 109.0 . .
C133 C134 C135 108.0 . .
C153 C135 C131 114.5 . .
C153 C135 C134 125.5 . .
C131 C135 C134 108.0 . .
C119 C136 C140 112.6 . .
C119 C136 C137 124.9 . .
C140 C136 C137 108.0 . .
C104 C137 C138 115.6 . .
C104 C137 C136 120.5 . .
C138 C137 C136 108.0 . .
C148 C138 C137 117.8 . .
C148 C138 C139 123.5 . .
C137 C138 C139 108.0 . .
C130 C139 C138 116.0 . .
C130 C139 C140 127.3 . .
C138 C139 C140 108.0 . .
C158 C140 C136 127.8 . .
C158 C140 C139 113.7 . .
C136 C140 C139 108.0 . .
C125 C141 C145 127.9 . .
C125 C141 C142 114.3 . .
C145 C141 C142 108.0 . .
C113 C142 C143 119.7 . .
C113 C142 C141 122.5 . .
C143 C142 C141 108.0 . .
C108 C143 C142 122.0 . .
C108 C143 C144 116.3 . .
C142 C143 C144 108.0 . .
C154 C144 C145 113.4 . .
C154 C144 C143 124.7 . .
C145 C144 C143 108.0 . .
C134 C145 C144 131.0 . .
C134 C145 C141 106.8 . .
C144 C145 C141 108.0 . .
C110 C146 C147 115.0 . .
C110 C146 C150 126.4 . .
C147 C146 C150 108.0 . .
C103 C147 C146 120.0 . .
C103 C147 C148 122.3 . .
C146 C147 C148 108.0 . .
C138 C148 C147 122.6 . .
C138 C148 C149 116.5 . .
C147 C148 C149 108.0 . .
C129 C149 C150 114.3 . .
C129 C149 C148 123.3 . .
C150 C149 C148 108.0 . .
C151 C150 C149 126.5 . .
C151 C150 C146 111.8 . .
C149 C150 C146 108.0 . .
C150 C151 C155 126.0 . .
C150 C151 C152 114.4 . .
C155 C151 C152 108.0 . .
C128 C152 C151 123.6 . .
C128 C152 C153 119.4 . .
C151 C152 C153 108.0 . .
C135 C153 C154 118.4 . .
C135 C153 C152 122.7 . .
C154 C153 C152 108.0 . .
C144 C154 C153 121.5 . .
C144 C154 C155 118.1 . .
C153 C154 C155 108.0 . .
C109 C155 C154 117.6 . .
C109 C155 C151 118.1 . .
C154 C155 C151 108.0 . .
C132 C156 C157 114.5 . .
C132 C156 C160 127.4 . .
C157 C156 C160 108.0 . .
C126 C157 C158 117.6 . .
C126 C157 C156 122.2 . .
C158 C157 C156 108.0 . .
C140 C158 C157 123.8 . .
C140 C158 C159 114.5 . .
C157 C158 C159 108.0 . .
C118 C159 C158 123.0 . .
C118 C159 C160 116.3 . .
C158 C159 C160 108.0 . .
C123 C160 C156 119.8 . .
C123 C160 C159 120.1 . .
C156 C160 C159 108.0 . .
C201 C202 C203 112.8(7) . .
C202 C203 C207 111.6(6) . .
C220 C204 C207 127.9(6) 3_565 .
C220 C204 S1 111.2(5) 3_565 .
C207 C204 S1 120.6(5) . .
C213 C205 C210 112.8(6) . .
C219 C206 C209 121.7(7) . .
C204 C207 C203 116.0(6) . .
C212 C208 C218 122.1(5) 3_565 .
C212 C208 S1 111.3(5) 3_565 .
C218 C208 S1 126.2(5) . .
C215 C209 C206 120.2(6) . .
C226 C211 C217 119.6(5) . .
C226 C211 C227 116.8(5) . .
C217 C211 C227 123.6(5) . .
C208 C212 C225 119.3(5) 3_565 .
C208 C212 C220 111.2(5) 3_565 .
C225 C212 C220 129.3(6) . .
C205 C213 C214 112.3(5) . .
C221 C214 C213 116.4(5) . .
C209 C215 C228 122.3(6) . .
C225 C216 C222 121.0(5) . 3_565
C225 C216 C226 119.2(5) . .
C222 C216 C226 119.8(5) 3_565 .
C211 C217 C228 120.0(5) . .
C211 C217 C219 123.6(5) . .
C228 C217 C219 116.1(5) . .
C224 C218 C222 117.3(5) . .
C224 C218 C208 124.8(5) . .
C222 C218 C208 117.9(5) . .
C206 C219 C217 121.6(6) . .
C204 C220 C212 114.4(6) 3_565 .
C223 C221 C214 125.1(6) . .
C223 C221 S2 114.8(5) . .
C214 C221 S2 120.1(5) . .
C218 C222 C226 119.8(5) . .
C218 C222 C216 119.3(5) . 3_565
C226 C222 C216 120.9(5) . 3_565
C221 C223 C227 108.7(5) . .
C227 C224 C218 122.2(5) . .
C227 C224 S2 112.0(4) . .
C218 C224 S2 125.7(5) . .
C216 C225 C212 117.5(5) . .
C216 C225 C228 119.2(5) . .
C212 C225 C228 123.3(5) . .
C211 C226 C222 121.3(5) . .
C211 C226 C216 119.4(5) . .
C222 C226 C216 119.3(5) . .
C224 C227 C211 120.2(5) . .
C224 C227 C223 112.1(5) . .
C211 C227 C223 127.5(5) . .
C215 C228 C217 118.2(6) . .
C215 C228 C225 122.5(5) . .
C217 C228 C225 119.2(5) . .
C306 C301 C304 118.7(8) . .
C307 C302 C304 120.0(8) . .
C301 C304 C302 120.5(8) . .
C306 C305 C307 120.6(8) . .
C305 C306 C301 120.9(8) . .
C302 C307 C305 119.3(7) . .
C302 C307 C303 119.4(7) . .
C305 C307 C303 121.3(7) . .
C208 S1 C204 91.9(3) . .
C221 S2 C224 92.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C11 1.4011 .
C1 C5 1.4579 .
C1 C2 1.4580 .
C2 C6 1.4008 .
C2 C3 1.4583 .
C3 C47 1.4006 .
C3 C4 1.4581 .
C4 C37 1.4009 .
C4 C5 1.4580 .
C5 C20 1.4014 .
C6 C10 1.4580 .
C6 C7 1.4580 .
C7 C12 1.4007 .
C7 C8 1.4580 .
C8 C43 1.4007 .
C8 C9 1.4581 .
C9 C55 1.4011 .
C9 C10 1.4580 .
C10 C46 1.4009 .
C11 C12 1.4579 .
C11 C15 1.4580 .
C12 C13 1.4580 .
C13 C42 1.4010 .
C13 C14 1.4582 .
C14 C21 1.4004 .
C14 C15 1.4578 .
C15 C16 1.4011 .
C16 C20 1.4579 .
C16 C17 1.4579 .
C17 C22 1.4007 .
C17 C18 1.4579 .
C18 C59 1.4011 .
C18 C19 1.4579 .
C19 C36 1.4007 .
C19 C20 1.4581 .
C21 C22 1.4580 .
C21 C25 1.4581 .
C22 C23 1.4579 .
C23 C60 1.4011 .
C23 C24 1.4580 .
C24 C33 1.4011 .
C24 C25 1.4580 .
C25 C41 1.4007 .
C26 C57 1.4007 .
C26 C30 1.4579 .
C26 C27 1.4581 .
C27 C31 1.4008 .
C27 C28 1.4581 .
C28 C52 1.4008 .
C28 C29 1.4580 .
C29 C49 1.4007 .
C29 C30 1.4581 .
C30 C39 1.4010 .
C31 C32 1.4579 .
C31 C35 1.4580 .
C32 C56 1.4009 .
C32 C33 1.4580 .
C33 C34 1.4581 .
C34 C45 1.4008 .
C34 C35 1.4579 .
C35 C53 1.4011 .
C36 C40 1.4578 .
C36 C37 1.4580 .
C37 C38 1.4581 .
C38 C48 1.4010 .
C38 C39 1.4579 .
C39 C40 1.4579 .
C40 C58 1.4010 .
C41 C42 1.4580 .
C41 C45 1.4583 .
C42 C43 1.4580 .
C43 C44 1.4581 .
C44 C54 1.4007 .
C44 C45 1.4580 .
C46 C50 1.4579 .
C46 C47 1.4581 .
C47 C48 1.4581 .
C48 C49 1.4579 .
C49 C50 1.4580 .
C50 C51 1.4007 .
C51 C55 1.4580 .
C51 C52 1.4581 .
C52 C53 1.4580 .
C53 C54 1.4579 .
C54 C55 1.4581 .
C56 C57 1.4577 .
C56 C60 1.4580 .
C57 C58 1.4581 .
C58 C59 1.4581 .
C59 C60 1.4581 .
C101 C111 1.4008 .
C101 C102 1.4579 .
C101 C105 1.4583 .
C102 C106 1.4009 .
C102 C103 1.4576 .
C103 C147 1.4011 .
C103 C104 1.4580 .
C104 C137 1.4010 .
C104 C105 1.4580 .
C105 C120 1.4011 .
C106 C110 1.4579 .
C106 C107 1.4582 .
C107 C112 1.4007 .
C107 C108 1.4580 .
C108 C143 1.4010 .
C108 C109 1.4584 .
C109 C155 1.4008 .
C109 C110 1.4579 .
C110 C146 1.4008 .
C111 C115 1.4580 .
C111 C112 1.4581 .
C112 C113 1.4581 .
C113 C142 1.4008 .
C113 C114 1.4580 .
C114 C121 1.4006 .
C114 C115 1.4581 .
C115 C116 1.4010 .
C116 C117 1.4579 .
C116 C120 1.4581 .
C117 C122 1.4007 .
C117 C118 1.4579 .
C118 C159 1.4008 .
C118 C119 1.4582 .
C119 C136 1.4005 .
C119 C120 1.4581 .
C121 C125 1.4580 .
C121 C122 1.4581 .
C122 C123 1.4579 .
C123 C160 1.4009 .
C123 C124 1.4581 .
C124 C133 1.4010 .
C124 C125 1.4579 .
C125 C141 1.4008 .
C126 C157 1.4010 .
C126 C130 1.4578 .
C126 C127 1.4579 .
C127 C131 1.4005 .
C127 C128 1.4580 .
C128 C152 1.4008 .
C128 C129 1.4580 .
C129 C149 1.4003 .
C129 C130 1.4582 .
C130 C139 1.4008 .
C131 C135 1.4580 .
C131 C132 1.4582 .
C132 C156 1.4007 .
C132 C133 1.4580 .
C133 C134 1.4576 .
C134 C145 1.4010 .
C134 C135 1.4585 .
C135 C153 1.4009 .
C136 C140 1.4580 .
C136 C137 1.4581 .
C137 C138 1.4578 .
C138 C148 1.4010 .
C138 C139 1.4580 .
C139 C140 1.4581 .
C140 C158 1.4008 .
C141 C145 1.4579 .
C141 C142 1.4580 .
C142 C143 1.4577 .
C143 C144 1.4580 .
C144 C154 1.4011 .
C144 C145 1.4579 .
C146 C147 1.4581 .
C146 C150 1.4581 .
C147 C148 1.4581 .
C148 C149 1.4581 .
C149 C150 1.4580 .
C150 C151 1.4009 .
C151 C155 1.4580 .
C151 C152 1.4580 .
C152 C153 1.4581 .
C153 C154 1.4579 .
C154 C155 1.4580 .
C156 C157 1.4580 .
C156 C160 1.4581 .
C157 C158 1.4579 .
C158 C159 1.4580 .
C159 C160 1.4582 .
C201 C202 1.523(11) .
C202 C203 1.526(10) .
C203 C207 1.538(10) .
C204 C220 1.344(9) 3_565
C204 C207 1.496(9) .
C204 S1 1.766(7) .
C205 C213 1.510(9) .
C205 C210 1.521(9) .
C206 C219 1.311(9) .
C206 C209 1.378(9) .
C208 C212 1.410(8) 3_565
C208 C218 1.418(8) .
C208 S1 1.734(6) .
C209 C215 1.357(9) .
C211 C226 1.412(8) .
C211 C217 1.421(8) .
C211 C227 1.436(8) .
C212 C208 1.410(8) 3_565
C212 C225 1.430(8) .
C212 C220 1.448(8) .
C213 C214 1.525(9) .
C214 C221 1.499(9) .
C215 C228 1.415(8) .
C216 C225 1.424(8) .
C216 C222 1.436(8) 3_565
C216 C226 1.450(8) .
C217 C228 1.427(8) .
C217 C219 1.488(8) .
C218 C224 1.416(8) .
C218 C222 1.417(8) .
C220 C204 1.344(9) 3_565
C221 C223 1.378(8) .
C221 S2 1.728(7) .
C222 C226 1.434(8) .
C222 C216 1.436(8) 3_565
C223 C227 1.522(8) .
C224 C227 1.394(8) .
C224 S2 1.729(6) .
C225 C228 1.432(8) .
C301 C306 1.388(12) .
C301 C304 1.393(11) .
C302 C307 1.381(10) .
C302 C304 1.392(11) .
C303 C307 1.491(11) .
C305 C306 1.367(11) .
C305 C307 1.394(10) .
