#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515589.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_1515589
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            'C58.33 H50.67 S4'
_chemical_formula_weight         879.90
_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                 94.4150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   27.5560(11)
_cell_length_b                   16.5467(7)
_cell_length_c                   28.5253(12)
_cell_measurement_reflns_used    9364
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.47
_cell_volume                     12967.8(9)
_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      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            207430
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.9070
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.211
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1697
_refine_ls_number_reflns         39675
_refine_ls_number_restraints     2179
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0766P)²+5.8966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                27222
_reflns_number_total             39675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00156f.txt
_cod_data_source_block           fbu2s10
_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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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               1515589
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
S101 S 0.42588(3) 0.42798(4) 1.10758(2) 0.02784(14) Uani 1 1 d U
S102 S 0.49978(2) 0.30418(4) 1.07715(2) 0.03087(15) Uani 1 1 d U
S103 S 0.31186(2) 0.28020(4) 0.75486(2) 0.02387(12) Uani 1 1 d U
S104 S 0.23342(2) 0.39314(4) 0.79056(2) 0.02346(12) Uani 1 1 d U
S201 S 0.03198(2) 0.69613(4) 0.43831(2) 0.02478(13) Uani 1 1 d U
S202 S 0.06881(2) 0.70507(4) 0.54166(2) 0.02518(13) Uani 1 1 d U
S203 S -0.27168(2) 0.59487(4) 0.63463(2) 0.02502(13) Uani 1 1 d U
S204 S -0.31305(2) 0.60572(4) 0.53332(2) 0.02768(14) Uani 1 1 d U
S302 S 0.12756(2) 0.47782(4) 0.65418(2) 0.02579(13) Uani 1 1 d U
S303 S -0.03341(2) 0.45492(4) 0.31141(2) 0.02558(13) Uani 1 1 d U
S402 S 0.33487(2) 0.66463(4) 1.03145(2) 0.02379(12) Uani 1 1 d U
S403 S 0.58174(2) 0.25283(4) 0.90855(2) 0.02305(12) Uani 1 1 d U
C101 C 0.37769(8) 0.31194(14) 0.98734(8) 0.0190(4) Uani 1 1 d U
C102 C 0.39271(8) 0.25663(14) 0.95262(8) 0.0183(4) Uani 1 1 d U
C103 C 0.36595(8) 0.25292(14) 0.90731(8) 0.0173(4) Uani 1 1 d U
C104 C 0.32396(8) 0.30333(13) 0.89749(8) 0.0173(4) Uani 1 1 d U
C105 C 0.30316(8) 0.34314(13) 0.93566(8) 0.0180(4) Uani 1 1 d U
C106 C 0.33010(8) 0.34848(14) 0.98098(8) 0.0191(4) Uani 1 1 d U
C107 C 0.40794(9) 0.32740(15) 1.02861(8) 0.0211(4) Uani 1 1 d U
C108 C 0.45366(9) 0.28732(15) 1.03340(8) 0.0223(5) Uani 1 1 d U
C109 C 0.46711(9) 0.22885(15) 1.00140(9) 0.0226(5) Uani 1 1 d U
C110 C 0.43430(8) 0.20826(14) 0.96175(8) 0.0200(4) Uani 1 1 d U
C111 C 0.44013(8) 0.13843(15) 0.93177(8) 0.0218(5) Uani 1 1 d U
C112 C 0.41318(8) 0.13462(14) 0.88735(8) 0.0209(4) Uani 1 1 d U
C113 C 0.38161(8) 0.20141(14) 0.87242(8) 0.0190(4) Uani 1 1 d U
C114 C 0.36383(8) 0.21543(14) 0.82458(8) 0.0196(4) Uani 1 1 d U
C115 C 0.32523(8) 0.26939(14) 0.81485(8) 0.0190(4) Uani 1 1 d U
C116 C 0.30221(8) 0.31014(14) 0.85109(8) 0.0178(4) Uani 1 1 d U
C117 C 0.26067(8) 0.36070(14) 0.84403(8) 0.0189(4) Uani 1 1 d U
C118 C 0.23798(8) 0.39452(14) 0.88156(8) 0.0196(4) Uani 1 1 d U
C119 C 0.25739(8) 0.38023(14) 0.92881(8) 0.0191(4) Uani 1 1 d U
C120 C 0.23242(9) 0.40256(14) 0.96965(8) 0.0207(4) Uani 1 1 d U
C121 C 0.25947(9) 0.41177(14) 1.01352(8) 0.0220(5) Uani 1 1 d U
C122 C 0.31118(9) 0.39345(14) 1.01727(8) 0.0212(4) Uani 1 1 d U
C123 C 0.34427(9) 0.41779(15) 1.05595(8) 0.0222(5) Uani 1 1 d U
C124 C 0.39141(9) 0.38518(15) 1.06067(8) 0.0225(5) Uani 1 1 d U
C125 C 0.53794(10) 0.23608(18) 1.05246(10) 0.0336(6) Uani 1 1 d DU
C126 C 0.51627(9) 0.20064(17) 1.01333(9) 0.0277(5) Uani 1 1 d U
H12A H 0.5318 0.1612 0.9955 0.033 Uiso 1 1 calc R
C127 C 0.46772(9) 0.06956(16) 0.94688(9) 0.0269(5) Uani 1 1 d U
H12B H 0.4862 0.0710 0.9764 0.032 Uiso 1 1 calc R
C128 C 0.46844(10) 0.00094(17) 0.92002(10) 0.0311(6) Uani 1 1 d U
H12C H 0.4877 -0.0440 0.9308 0.037 Uiso 1 1 calc R
C129 C 0.44103(10) -0.00308(16) 0.87700(10) 0.0300(6) Uani 1 1 d U
H12D H 0.4412 -0.0510 0.8587 0.036 Uiso 1 1 calc R
C130 C 0.41370(9) 0.06247(15) 0.86097(9) 0.0254(5) Uani 1 1 d U
H13A H 0.3949 0.0590 0.8317 0.030 Uiso 1 1 calc R
C131 C 0.38290(9) 0.18627(15) 0.78200(8) 0.0229(5) Uani 1 1 d U
H13B H 0.4095 0.1497 0.7818 0.027 Uiso 1 1 calc R
C132 C 0.35906(9) 0.21632(15) 0.74201(9) 0.0253(5) Uani 1 1 d DU
C133 C 0.19259(9) 0.45405(15) 0.81778(9) 0.0254(5) Uani 1 1 d DU
C134 C 0.19894(9) 0.44829(15) 0.86522(9) 0.0230(5) Uani 1 1 d U
H13C H 0.1796 0.4769 0.8858 0.028 Uiso 1 1 calc R
C135 C 0.18124(9) 0.40921(15) 0.96745(9) 0.0248(5) Uani 1 1 d U
H13D H 0.1629 0.4004 0.9383 0.030 Uiso 1 1 calc R
C136 C 0.15746(10) 0.42813(17) 1.00665(10) 0.0297(6) Uani 1 1 d U
H13E H 0.1230 0.4328 1.0045 0.036 Uiso 1 1 calc R
C137 C 0.18405(10) 0.44041(17) 1.04940(10) 0.0314(6) Uani 1 1 d U
H13F H 0.1677 0.4551 1.0763 0.038 Uiso 1 1 calc R
C138 C 0.23378(10) 0.43151(16) 1.05319(9) 0.0266(5) Uani 1 1 d U
H13G H 0.2513 0.4387 1.0829 0.032 Uiso 1 1 calc R
C139 C 0.33848(10) 0.47932(16) 1.09130(9) 0.0266(5) Uani 1 1 d U
H13H H 0.3090 0.5083 1.0937 0.032 Uiso 1 1 calc R
C140 C 0.37859(11) 0.49176(16) 1.12037(9) 0.0295(6) Uani 1 1 d DU
C141 C 0.59016(11) 0.2244(2) 1.07118(12) 0.0475(8) Uani 1 1 d DU
H14A H 0.5991 0.1673 1.0664 0.057 Uiso 1 1 calc R
H14B H 0.6110 0.2580 1.0522 0.057 Uiso 1 1 calc R
C142 C 0.60149(14) 0.2448(3) 1.12158(15) 0.0627(11) Uani 1 1 d DU
H14C H 0.5832 0.2080 1.1411 0.075 Uiso 1 1 calc R
H14D H 0.5904 0.3006 1.1273 0.075 Uiso 1 1 calc R
C143 C 0.65588(15) 0.2383(3) 1.13698(19) 0.0762(15) Uani 1 1 d DU
H14E H 0.6738 0.2765 1.1180 0.091 Uiso 1 1 calc R
H14F H 0.6609 0.2556 1.1702 0.091 Uiso 1 1 calc R
C144 C 0.67755(16) 0.1559(3) 1.13257(19) 0.0777(14) Uani 1 1 d DU
H14G H 0.7116 0.1567 1.1454 0.117 Uiso 1 1 calc R
H14H H 0.6760 0.1403 1.0993 0.117 Uiso 1 1 calc R
H14I H 0.6593 0.1169 1.1501 0.117 Uiso 1 1 calc R
C145 C 0.37063(11) 0.20185(17) 0.69228(9) 0.0307(6) Uani 1 1 d DU
H14J H 0.3415 0.1791 0.6745 0.037 Uiso 1 1 calc R
H14K H 0.3969 0.1610 0.6922 0.037 Uiso 1 1 calc R
C146 C 0.38656(10) 0.27740(17) 0.66694(9) 0.0289(5) Uani 1 1 d DU
H14L H 0.3918 0.2633 0.6340 0.035 Uiso 1 1 calc R
H14M H 0.3601 0.3179 0.6663 0.035 Uiso 1 1 calc R
C147 C 0.43299(11) 0.3150(2) 0.68980(11) 0.0390(7) Uani 1 1 d DU
H14N H 0.4274 0.3311 0.7224 0.047 Uiso 1 1 calc R
H14O H 0.4591 0.2739 0.6915 0.047 Uiso 1 1 calc R
C148 C 0.44983(16) 0.3882(3) 0.66360(14) 0.0650(12) Uani 1 1 d DU
H14P H 0.4795 0.4100 0.6801 0.098 Uiso 1 1 calc R
H14Q H 0.4243 0.4295 0.6621 0.098 Uiso 1 1 calc R
H14R H 0.4566 0.3724 0.6316 0.098 Uiso 1 1 calc R
C149 C 0.15808(10) 0.50776(17) 0.78874(10) 0.0317(6) Uani 1 1 d DU
H14S H 0.1339 0.5302 0.8091 0.038 Uiso 1 1 calc R
H14T H 0.1403 0.4749 0.7641 0.038 Uiso 1 1 calc R
C150 C 0.18351(12) 0.57732(18) 0.76549(10) 0.0379(7) Uani 1 1 d DU
H15A H 0.2079 0.5546 0.7454 0.046 Uiso 1 1 calc R
H15B H 0.1591 0.6070 0.7448 0.046 Uiso 1 1 calc R
C151 C 0.20882(15) 0.6366(2) 0.79970(13) 0.0523(9) Uani 1 1 d DU
H15C H 0.2335 0.6074 0.8204 0.063 Uiso 1 1 calc R
H15D H 0.1846 0.6599 0.8198 0.063 Uiso 1 1 calc R
C152 C 0.23356(16) 0.7047(3) 0.77480(18) 0.0704(12) Uani 1 1 d DU
H15E H 0.2470 0.7439 0.7981 0.106 Uiso 1 1 calc R
H15F H 0.2097 0.7315 0.7528 0.106 Uiso 1 1 calc R
H15G H 0.2599 0.6825 0.7575 0.106 Uiso 1 1 calc R
C153 C 0.38631(12) 0.55450(18) 1.15822(9) 0.0354(6) Uani 1 1 d DU
H15H H 0.3574 0.5901 1.1571 0.042 Uiso 1 1 calc R
H15I H 0.4146 0.5882 1.1515 0.042 Uiso 1 1 calc R
C154 C 0.3949(2) 0.5206(2) 1.20727(12) 0.0780(15) Uani 1 1 d DU
H15J H 0.4261 0.4906 1.2101 0.094 Uiso 1 1 calc R
H15K H 0.3684 0.4826 1.2135 0.094 Uiso 1 1 calc R
C155 C 0.3968(3) 0.5966(5) 1.24710(17) 0.137(3) Uani 1 1 d DU
H15L H 0.3743 0.6414 1.2375 0.164 Uiso 1 1 calc R
H15M H 0.3908 0.5777 1.2791 0.164 Uiso 1 1 calc R
C156 C 0.4427(3) 0.6154(5) 1.2430(2) 0.126(2) Uani 1 1 d DU
H15N H 0.4532 0.6558 1.2668 0.188 Uiso 1 1 calc R
H15O H 0.4463 0.6375 1.2116 0.188 Uiso 1 1 calc R
H15P H 0.4628 0.5668 1.2477 0.188 Uiso 1 1 calc R
C201 C -0.07905(8) 0.72042(13) 0.52362(8) 0.0181(4) Uani 1 1 d U
C202 C -0.08876(8) 0.72665(13) 0.57214(8) 0.0176(4) Uani 1 1 d U
C203 C -0.13727(8) 0.71216(13) 0.58562(8) 0.0176(4) Uani 1 1 d U
C204 C -0.17569(8) 0.69461(13) 0.55014(8) 0.0178(4) Uani 1 1 d U
C205 C -0.16798(8) 0.70835(14) 0.50138(8) 0.0182(4) Uani 1 1 d U
C206 C -0.11895(8) 0.71931(13) 0.48810(8) 0.0185(4) Uani 1 1 d U
C207 C -0.03044(8) 0.71862(14) 0.51081(8) 0.0192(4) Uani 1 1 d U
C208 C 0.00738(8) 0.71971(14) 0.54767(8) 0.0205(4) Uani 1 1 d U
C209 C -0.00184(8) 0.73259(14) 0.59481(8) 0.0200(4) Uani 1 1 d U
C210 C -0.05078(8) 0.74162(14) 0.60701(8) 0.0188(4) Uani 1 1 d U
C211 C -0.06407(9) 0.76636(14) 0.65310(8) 0.0204(4) Uani 1 1 d U
C212 C -0.11102(9) 0.74895(14) 0.66679(8) 0.0209(4) Uani 1 1 d U
C213 C -0.14619(8) 0.70999(14) 0.63340(8) 0.0194(4) Uani 1 1 d U
C214 C -0.18923(8) 0.67032(15) 0.64636(8) 0.0206(4) Uani 1 1 d U
C215 C -0.22532(8) 0.64870(14) 0.61127(8) 0.0199(4) Uani 1 1 d U
C216 C -0.22100(8) 0.66589(14) 0.56311(8) 0.0195(4) Uani 1 1 d U
C217 C -0.25789(8) 0.65174(15) 0.52648(8) 0.0216(5) Uani 1 1 d U
C218 C -0.25256(8) 0.67328(15) 0.47952(8) 0.0223(5) Uani 1 1 d U
C219 C -0.20725(9) 0.70634(15) 0.46706(8) 0.0212(4) Uani 1 1 d U
C220 C -0.19936(9) 0.73614(15) 0.42043(8) 0.0227(5) Uani 1 1 d U
C221 C -0.15138(9) 0.74460(15) 0.40698(8) 0.0237(5) Uani 1 1 d U
C222 C -0.11048(9) 0.72450(14) 0.44023(8) 0.0207(4) Uani 1 1 d U
C223 C -0.06179(9) 0.71294(14) 0.42726(8) 0.0213(4) Uani 1 1 d U
C224 C -0.02323(9) 0.71112(14) 0.46205(8) 0.0207(4) Uani 1 1 d U
C225 C 0.08268(9) 0.71356(16) 0.60166(9) 0.0262(5) Uani 1 1 d DU
C226 C 0.04278(9) 0.72840(15) 0.62524(9) 0.0225(5) Uani 1 1 d U
H22A H 0.0439 0.7354 0.6584 0.027 Uiso 1 1 calc R
C227 C -0.03274(9) 0.81484(15) 0.68332(8) 0.0242(5) Uani 1 1 d U
H22B H -0.0015 0.8289 0.6740 0.029 Uiso 1 1 calc R
C228 C -0.04679(10) 0.84192(16) 0.72594(9) 0.0280(5) Uani 1 1 d U
H22C H -0.0254 0.8747 0.7455 0.034 Uiso 1 1 calc R
C229 C -0.09223(10) 0.82126(16) 0.74032(9) 0.0275(5) Uani 1 1 d U
H22D H -0.1013 0.8382 0.7702 0.033 Uiso 1 1 calc R
C230 C -0.12424(9) 0.77614(16) 0.71124(8) 0.0254(5) Uani 1 1 d U
H23A H -0.1555 0.7632 0.7211 0.030 Uiso 1 1 calc R
C231 C -0.20028(9) 0.64022(16) 0.69199(9) 0.0245(5) Uani 1 1 d U
H23B H -0.1801 0.6489 0.7200 0.029 Uiso 1 1 calc R
C232 C -0.24275(9) 0.59826(17) 0.69029(9) 0.0279(5) Uani 1 1 d DU
C233 C -0.33006(9) 0.61289(17) 0.47424(9) 0.0281(5) Uani 1 1 d DU
C234 C -0.29570(9) 0.64963(16) 0.44891(9) 0.0264(5) Uani 1 1 d U
H23C H -0.2993 0.6586 0.4159 0.032 Uiso 1 1 calc R
C235 C -0.23831(10) 0.76436(16) 0.38928(9) 0.0282(5) Uani 1 1 d U
H23E H -0.2707 0.7612 0.3985 0.034 Uiso 1 1 calc R
C236 C -0.23012(11) 0.79621(18) 0.34598(9) 0.0345(6) Uani 1 1 d U
H23F H -0.2568 0.8124 0.3250 0.041 Uiso 1 1 calc R
C237 C -0.18258(12) 0.80473(19) 0.33292(9) 0.0369(7) Uani 1 1 d U
H23G H -0.1769 0.8273 0.3032 0.044 Uiso 1 1 calc R
C238 C -0.14421(11) 0.78050(17) 0.36303(9) 0.0309(6) Uani 1 1 d U
H23H H -0.1120 0.7880 0.3542 0.037 Uiso 1 1 calc R
C239 C -0.04489(9) 0.69822(15) 0.38097(9) 0.0238(5) Uani 1 1 d U
H23I H -0.0659 0.6958 0.3530 0.029 Uiso 1 1 calc R
C240 C 0.00429(10) 0.68835(15) 0.38213(9) 0.0259(5) Uani 1 1 d DU
C241 C 0.13453(10) 0.70352(18) 0.62116(11) 0.0350(6) Uani 1 1 d DU
H24A H 0.1478 0.6534 0.6081 0.042 Uiso 1 1 calc R
H24B H 0.1350 0.6968 0.6557 0.042 Uiso 1 1 calc R
C242 C 0.16732(11) 0.7733(2) 0.61058(15) 0.0519(9) Uani 1 1 d DU
H24C H 0.1572 0.8217 0.6277 0.062 Uiso 1 1 calc R
H24D H 0.1631 0.7854 0.5765 0.062 Uiso 1 1 calc R
C243 C 0.22092(12) 0.7568(3) 0.62413(19) 0.0733(14) Uani 1 1 d DU
H24E H 0.2390 0.8086 0.6257 0.088 Uiso 1 1 calc R
H24F H 0.2244 0.7316 0.6557 0.088 Uiso 1 1 calc R
C244 C 0.24273(19) 0.7011(3) 0.5888(2) 0.0932(18) Uani 1 1 d DU
H24G H 0.2783 0.7026 0.5936 0.140 Uiso 1 1 calc R
H24H H 0.2326 0.7192 0.5568 0.140 Uiso 1 1 calc R
H24I H 0.2313 0.6458 0.5932 0.140 Uiso 1 1 calc R
C245 C -0.26321(11) 0.5521(2) 0.73003(11) 0.0403(7) Uani 1 1 d DU
H24J H -0.2975 0.5372 0.7212 0.048 Uiso 1 1 calc R
H24K H -0.2624 0.5866 0.7585 0.048 Uiso 1 1 calc R
C246 C -0.23195(16) 0.4732(2) 0.74086(12) 0.0541(9) Uani 1 1 d DU
H24L H -0.2349 0.4376 0.7129 0.065 Uiso 1 1 calc R
H24M H -0.1973 0.4886 0.7465 0.065 Uiso 1 1 calc R
C247 C -0.24699(19) 0.4263(2) 0.78287(14) 0.0649(11) Uani 1 1 d DU
H24N H -0.2813 0.4093 0.7767 0.078 Uiso 1 1 calc R
H24O H -0.2269 0.3768 0.7865 0.078 Uiso 1 1 calc R
C248 C -0.2420(2) 0.4728(3) 0.82820(14) 0.0713(13) Uani 1 1 d DU
H24P H -0.2437 0.4354 0.8547 0.107 Uiso 1 1 calc R
H24Q H -0.2685 0.5123 0.8286 0.107 Uiso 1 1 calc R
H24R H -0.2107 0.5010 0.8309 0.107 Uiso 1 1 calc R
C249 C -0.37775(10) 0.5772(2) 0.45549(10) 0.0391(7) Uani 1 1 d DU
H24S H -0.3966 0.6187 0.4369 0.047 Uiso 1 1 calc R
H24T H -0.3967 0.5617 0.4822 0.047 Uiso 1 1 calc R
C250 C -0.37134(14) 0.5041(2) 0.42506(14) 0.0585(10) Uani 1 1 d DU
H25A H -0.3570 0.5217 0.3960 0.070 Uiso 1 1 calc R
H25B H -0.4038 0.4810 0.4159 0.070 Uiso 1 1 calc R
C251 C -0.33895(16) 0.4372(2) 0.44846(15) 0.0617(10) Uani 1 1 d DU
H25C H -0.3363 0.3928 0.4256 0.074 Uiso 1 1 calc R
H25D H -0.3059 0.4594 0.4558 0.074 Uiso 1 1 calc R
C252 C -0.3562(2) 0.4039(3) 0.49125(17) 0.0846(15) Uani 1 1 d DU
H25E H -0.3381 0.3544 0.4998 0.127 Uiso 1 1 calc R
H25F H -0.3909 0.3914 0.4861 0.127 Uiso 1 1 calc R
H25G H -0.3511 0.4434 0.5167 0.127 Uiso 1 1 calc R
C253 C 0.03362(10) 0.67203(18) 0.34080(9) 0.0320(6) Uani 1 1 d DU
H25H H 0.0383 0.6129 0.3382 0.038 Uiso 1 1 calc R
H25I H 0.0146 0.6901 0.3119 0.038 Uiso 1 1 calc R
C254 C 0.08152(16) 0.7113(3) 0.34295(15) 0.0733(14) Uani 1 1 d DU
H25J H 0.0999 0.6958 0.3728 0.088 Uiso 1 1 calc R
H25K H 0.0768 0.7706 0.3436 0.088 Uiso 1 1 calc R
C255 C 0.11392(16) 0.6892(3) 0.29984(14) 0.0648(11) Uani 1 1 d DU
H25L H 0.1483 0.7052 0.3069 0.078 Uiso 1 1 calc R
H25M H 0.1125 0.6306 0.2927 0.078 Uiso 1 1 calc R
C256 C 0.09153(16) 0.7355(3) 0.26177(18) 0.0765(13) Uani 1 1 d DU
H25N H 0.1084 0.7254 0.2333 0.115 Uiso 1 1 calc R
H25O H 0.0936 0.7931 0.2696 0.115 Uiso 1 1 calc R
H25P H 0.0573 0.7198 0.2563 0.115 Uiso 1 1 calc R
C302 C 0.05241(9) 0.49804(13) 0.50831(8) 0.0183(4) Uani 1 1 d U
C303 C 0.03012(9) 0.49329(13) 0.46091(8) 0.0186(4) Uani 1 1 d U
C304 C -0.02197(8) 0.49616(13) 0.45284(7) 0.0184(4) Uani 1 1 d U
C308 C 0.09473(9) 0.49321(14) 0.60046(8) 0.0212(5) Uani 1 1 d U
C309 C 0.12470(9) 0.48710(14) 0.56335(8) 0.0203(4) Uani 1 1 d U
C310 C 0.10343(9) 0.49743(14) 0.51612(8) 0.0189(4) Uani 1 1 d U
C311 C 0.13282(9) 0.51171(14) 0.47705(8) 0.0206(4) Uani 1 1 d U
C312 C 0.11104(9) 0.50407(14) 0.43029(8) 0.0205(4) Uani 1 1 d U
C313 C 0.05964(9) 0.48592(14) 0.42283(8) 0.0198(4) Uani 1 1 d U
C314 C 0.03663(9) 0.46767(14) 0.37722(8) 0.0214(5) Uani 1 1 d U
C315 C -0.01368(9) 0.47569(14) 0.36956(8) 0.0211(4) Uani 1 1 d U
C316 C -0.04393(9) 0.49332(14) 0.40629(8) 0.0201(4) Uani 1 1 d U
C325 C 0.18062(9) 0.46029(15) 0.62750(9) 0.0248(5) Uani 1 1 d DU
C326 C 0.17405(9) 0.46697(15) 0.57983(9) 0.0239(5) Uani 1 1 d U
H32A H 0.1994 0.4592 0.5595 0.029 Uiso 1 1 calc R
C327 C 0.18112(9) 0.54034(15) 0.48345(9) 0.0252(5) Uani 1 1 d U
H32B H 0.1955 0.5475 0.5145 0.030 Uiso 1 1 calc R
C328 C 0.20813(10) 0.55821(16) 0.44611(10) 0.0288(5) Uani 1 1 d U
H32C H 0.2409 0.5760 0.4515 0.035 Uiso 1 1 calc R
C329 C 0.18708(10) 0.55008(16) 0.40036(9) 0.0282(5) Uani 1 1 d U
H32D H 0.2055 0.5620 0.3744 0.034 Uiso 1 1 calc R
C330 C 0.13959(9) 0.52477(15) 0.39283(9) 0.0251(5) Uani 1 1 d U
H33A H 0.1254 0.5210 0.3615 0.030 Uiso 1 1 calc R
C331 C 0.05767(10) 0.43845(15) 0.33545(8) 0.0249(5) Uani 1 1 d U
H33B H 0.0914 0.4273 0.3344 0.030 Uiso 1 1 calc R
C332 C 0.02475(10) 0.42851(16) 0.29801(8) 0.0259(5) Uani 1 1 d DU
C341 C 0.22739(10) 0.44375(17) 0.65683(9) 0.0305(6) Uani 1 1 d DU
H34C H 0.2448 0.3987 0.6425 0.037 Uiso 1 1 calc R
H34D H 0.2197 0.4266 0.6887 0.037 Uiso 1 1 calc R
C342 C 0.26030(10) 0.51686(19) 0.66090(10) 0.0338(6) Uani 1 1 d DU
H34E H 0.2415 0.5632 0.6719 0.041 Uiso 1 1 calc R
H34F H 0.2703 0.5305 0.6292 0.041 Uiso 1 1 calc R
C343 C 0.30595(11) 0.5062(2) 0.69409(11) 0.0411(7) Uani 1 1 d DU
H34G H 0.2962 0.4919 0.7257 0.049 Uiso 1 1 calc R
H34H H 0.3253 0.4608 0.6828 0.049 Uiso 1 1 calc R
C344 C 0.33732(13) 0.5807(3) 0.69787(13) 0.0552(10) Uani 1 1 d DU
H34I H 0.3659 0.5705 0.7197 0.083 Uiso 1 1 calc R
H34J H 0.3186 0.6258 0.7095 0.083 Uiso 1 1 calc R
H34K H 0.3479 0.5943 0.6668 0.083 Uiso 1 1 calc R
C345 C 0.03274(11) 0.39322(17) 0.25047(9) 0.0321(6) Uani 1 1 d DU
H34A H 0.0411 0.3353 0.2545 0.038 Uiso 1 1 calc R
H34B H 0.0018 0.3965 0.2304 0.038 Uiso 1 1 calc R
C346 C 0.07205(11) 0.43387(19) 0.22526(10) 0.0365(6) Uani 1 1 d DU
H34L H 0.0789 0.4008 0.1976 0.044 Uiso 1 1 calc R
H34M H 0.1022 0.4358 0.2465 0.044 Uiso 1 1 calc R
C347 C 0.05934(11) 0.51900(19) 0.20883(10) 0.0357(6) Uani 1 1 d DU
H34N H 0.0547 0.5530 0.2367 0.043 Uiso 1 1 calc R
H34O H 0.0280 0.5176 0.1893 0.043 Uiso 1 1 calc R
C348 C 0.09773(13) 0.5582(3) 0.18045(13) 0.0534(9) Uani 1 1 d DU
H34P H 0.0867 0.6121 0.1702 0.080 Uiso 1 1 calc R
H34Q H 0.1027 0.5248 0.1529 0.080 Uiso 1 1 calc R
H34R H 0.1284 0.5628 0.2001 0.080 Uiso 1 1 calc R
C402 C 0.45341(8) 0.51199(13) 0.97452(8) 0.0168(4) Uani 1 1 d U
C403 C 0.48769(8) 0.45557(13) 0.95703(8) 0.0168(4) Uani 1 1 d U
C404 C 0.53401(8) 0.44350(13) 0.98294(8) 0.0170(4) Uani 1 1 d U
C408 C 0.38448(8) 0.61327(14) 1.01163(8) 0.0202(4) Uani 1 1 d U
C409 C 0.37084(8) 0.56646(14) 0.97216(8) 0.0195(4) Uani 1 1 d U
C410 C 0.40735(8) 0.52233(13) 0.95000(8) 0.0189(4) Uani 1 1 d U
C411 C 0.39960(8) 0.49253(14) 0.90232(8) 0.0192(4) Uani 1 1 d U
C412 C 0.43368(8) 0.43837(14) 0.88457(8) 0.0190(4) Uani 1 1 d U
C413 C 0.47546(8) 0.41245(14) 0.91516(8) 0.0182(4) Uani 1 1 d U
C414 C 0.50597(8) 0.34644(14) 0.90352(8) 0.0190(4) Uani 1 1 d U
C415 C 0.55138(8) 0.33660(14) 0.92828(8) 0.0187(4) Uani 1 1 d U
C416 C 0.56757(8) 0.38735(14) 0.96635(8) 0.0185(4) Uani 1 1 d U
C425 C 0.29519(8) 0.61794(15) 0.98970(9) 0.0243(5) Uani 1 1 d DU
C426 C 0.31884(8) 0.56863(15) 0.96126(9) 0.0234(5) Uani 1 1 d U
H42A H 0.3027 0.5383 0.9364 0.028 Uiso 1 1 calc R
C427 C 0.36185(9) 0.52302(15) 0.87057(9) 0.0247(5) Uani 1 1 d U
H42B H 0.3396 0.5611 0.8816 0.030 Uiso 1 1 calc R
C428 C 0.35651(10) 0.49911(16) 0.82434(9) 0.0275(5) Uani 1 1 d U
H42C H 0.3301 0.5190 0.8042 0.033 Uiso 1 1 calc R
C429 C 0.38977(10) 0.44590(16) 0.80699(9) 0.0272(5) Uani 1 1 d U
H42D H 0.3862 0.4292 0.7750 0.033 Uiso 1 1 calc R
C430 C 0.42812(9) 0.41732(15) 0.83642(9) 0.0240(5) Uani 1 1 d U
H43A H 0.4514 0.3826 0.8240 0.029 Uiso 1 1 calc R
C431 C 0.49649(9) 0.28205(14) 0.87014(8) 0.0217(5) Uani 1 1 d U
H43B H 0.4671 0.2779 0.8506 0.026 Uiso 1 1 calc R
C432 C 0.53336(9) 0.22771(15) 0.86907(8) 0.0227(5) Uani 1 1 d DU
C441 C 0.24137(9) 0.63324(17) 0.98829(10) 0.0286(5) Uani 1 1 d DU
H44A H 0.2322 0.6429 1.0207 0.034 Uiso 1 1 calc R
H44B H 0.2239 0.5844 0.9762 0.034 Uiso 1 1 calc R
C442 C 0.22532(10) 0.70497(19) 0.95775(14) 0.0449(8) Uani 1 1 d DU
H44C H 0.2336 0.6945 0.9251 0.054 Uiso 1 1 calc R
H44D H 0.2436 0.7534 0.9693 0.054 Uiso 1 1 calc R
C443 C 0.17073(10) 0.72242(19) 0.95741(15) 0.0476(9) Uani 1 1 d DU
H44E H 0.1629 0.7358 0.9898 0.057 Uiso 1 1 calc R
H44F H 0.1630 0.7704 0.9375 0.057 Uiso 1 1 calc R
C444 C 0.13927(11) 0.6540(2) 0.93977(13) 0.0453(8) Uani 1 1 d DU
H44G H 0.1051 0.6713 0.9373 0.068 Uiso 1 1 calc R
H44H H 0.1434 0.6085 0.9617 0.068 Uiso 1 1 calc R
H44I H 0.1486 0.6373 0.9087 0.068 Uiso 1 1 calc R
C445 C 0.53441(9) 0.15270(16) 0.83961(9) 0.0278(5) Uani 1 1 d DU
H44J H 0.5060 0.1186 0.8457 0.033 Uiso 1 1 calc R
H44K H 0.5642 0.1216 0.8494 0.033 Uiso 1 1 calc R
C446 C 0.53346(11) 0.16950(19) 0.78744(10) 0.0372(7) Uani 1 1 d DU
H44L H 0.5648 0.1944 0.7805 0.045 Uiso 1 1 calc R
H44M H 0.5073 0.2091 0.7788 0.045 Uiso 1 1 calc R
C447 C 0.52505(13) 0.0943(2) 0.75695(12) 0.0533(10) Uani 1 1 d DU
H44N H 0.5497 0.0530 0.7671 0.064 Uiso 1 1 calc R
H44O H 0.4926 0.0717 0.7619 0.064 Uiso 1 1 calc R
C448 C 0.5280(2) 0.1112(3) 0.70542(13) 0.093(2) Uani 1 1 d DU
H44P H 0.5208 0.0617 0.6874 0.139 Uiso 1 1 calc R
H44Q H 0.5608 0.1301 0.7000 0.139 Uiso 1 1 calc R
H44R H 0.5042 0.1530 0.6954 0.139 Uiso 1 1 calc R
C993 C 0.03131(13) 1.0512(2) 0.57900(14) 0.0501(8) Uani 1 1 d U
H99A H 0.0603 1.0771 0.5710 0.060 Uiso 1 1 calc R
C994 C 0.00043(13) 1.0911(2) 0.60714(14) 0.0484(8) Uani 1 1 d U
H99B H 0.0082 1.1441 0.6180 0.058 Uiso 1 1 calc R
C995 C -0.04192(13) 1.0538(2) 0.61959(13) 0.0464(8) Uani 1 1 d U
H99C H -0.0629 1.0808 0.6394 0.056 Uiso 1 1 calc R
C996 C -0.05331(12) 0.9771(2) 0.60286(13) 0.0458(8) Uani 1 1 d U
H99D H -0.0823 0.9512 0.6109 0.055 Uiso 1 1 calc R
C997 C -0.02230(13) 0.93836(19) 0.57444(13) 0.0463(8) Uani 1 1 d U
H99E H -0.0306 0.8859 0.5629 0.056 Uiso 1 1 calc R
C998 C 0.02065(13) 0.9738(2) 0.56226(14) 0.0489(8) Uani 1 1 d U
C999 C 0.05459(17) 0.9294(2) 0.53230(18) 0.0695(13) Uani 1 1 d U
H99F H 0.0627 0.9640 0.5062 0.104 Uiso 1 1 calc R
H99G H 0.0387 0.8800 0.5199 0.104 Uiso 1 1 calc R
H99H H 0.0844 0.9151 0.5514 0.104 Uiso 1 1 calc R
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
C124 S101 C140 92.00(13) . .
C125 S102 C108 92.12(13) . .
C115 S103 C132 92.28(12) . .
C117 S104 C133 92.19(12) . .
C240 S201 C224 91.99(12) . .
C225 S202 C208 91.94(12) . .
C232 S203 C215 92.01(12) . .
C233 S204 C217 91.99(12) . .
C325 S302 C308 92.12(12) . .
C332 S303 C315 91.94(12) . .
C425 S402 C408 91.65(12) . .
C432 S403 C415 92.09(11) . .
C107 C101 C102 120.6(2) . .
C107 C101 C106 120.1(2) . .
C102 C101 C106 119.3(2) . .
C110 C102 C101 120.7(2) . .
C110 C102 C103 119.8(2) . .
C101 C102 C103 119.5(2) . .
C113 C103 C104 120.1(2) . .
C113 C103 C102 119.9(2) . .
C104 C103 C102 120.0(2) . .
C116 C104 C105 120.7(2) . .
C116 C104 C103 120.4(2) . .
C105 C104 C103 118.9(2) . .
C119 C105 C104 120.3(2) . .
C119 C105 C106 119.5(2) . .
C104 C105 C106 120.1(2) . .
C122 C106 C101 120.9(2) . .
C122 C106 C105 119.8(2) . .
C101 C106 C105 119.1(2) . .
C101 C107 C108 117.2(2) . .
C101 C107 C124 117.4(2) . .
C108 C107 C124 125.3(2) . .
C109 C108 C107 122.5(2) . .
C109 C108 S102 111.37(18) . .
C107 C108 S102 126.1(2) . .
C108 C109 C110 119.7(2) . .
C108 C109 C126 111.1(2) . .
C110 C109 C126 129.1(2) . .
C102 C110 C109 117.8(2) . .
C102 C110 C111 118.0(2) . .
C109 C110 C111 124.2(2) . .
C127 C111 C112 117.8(2) . .
C127 C111 C110 122.7(2) . .
C112 C111 C110 119.1(2) . .
C130 C112 C111 119.1(2) . .
C130 C112 C113 121.2(2) . .
C111 C112 C113 119.3(2) . .
C103 C113 C114 118.4(2) . .
C103 C113 C112 117.7(2) . .
C114 C113 C112 123.8(2) . .
C115 C114 C113 119.4(2) . .
C115 C114 C131 111.5(2) . .
C113 C114 C131 128.9(2) . .
C114 C115 C116 122.2(2) . .
C114 C115 S103 111.25(17) . .
C116 C115 S103 126.57(18) . .
C104 C116 C117 117.3(2) . .
C104 C116 C115 117.5(2) . .
C117 C116 C115 125.1(2) . .
C118 C117 C116 122.1(2) . .
C118 C117 S104 111.17(17) . .
C116 C117 S104 126.70(18) . .
C117 C118 C119 119.9(2) . .
C117 C118 C134 111.4(2) . .
C119 C118 C134 128.3(2) . .
C105 C119 C118 118.1(2) . .
C105 C119 C120 118.6(2) . .
C118 C119 C120 123.4(2) . .
C135 C120 C121 119.2(2) . .
C135 C120 C119 121.3(2) . .
C121 C120 C119 119.3(2) . .
C120 C121 C138 118.0(2) . .
C120 C121 C122 119.3(2) . .
C138 C121 C122 122.4(2) . .
C106 C122 C123 117.7(2) . .
C106 C122 C121 118.2(2) . .
C123 C122 C121 124.1(2) . .
C124 C123 C122 119.7(2) . .
C124 C123 C139 110.7(2) . .
C122 C123 C139 129.4(2) . .
C123 C124 C107 122.5(2) . .
C123 C124 S101 111.45(19) . .
C107 C124 S101 126.01(19) . .
C126 C125 C141 125.7(3) . .
C126 C125 S102 112.0(2) . .
C141 C125 S102 122.2(2) . .
C125 C126 C109 113.5(3) . .
C128 C127 C111 121.8(2) . .
C127 C128 C129 120.1(2) . .
C130 C129 C128 120.0(3) . .
C129 C130 C112 121.1(2) . .
C132 C131 C114 113.5(2) . .
C131 C132 C145 127.6(2) . .
C131 C132 S103 111.41(18) . .
C145 C132 S103 121.0(2) . .
C134 C133 C149 128.3(2) . .
C134 C133 S104 111.54(18) . .
C149 C133 S104 120.1(2) . .
C133 C134 C118 113.7(2) . .
C136 C135 C120 121.3(2) . .
C135 C136 C137 119.7(2) . .
C138 C137 C136 120.6(2) . .
C137 C138 C121 121.2(2) . .
C140 C139 C123 114.0(2) . .
C139 C140 C153 127.8(3) . .
C139 C140 S101 111.8(2) . .
C153 C140 S101 120.3(2) . .
C142 C141 C125 115.9(3) . .
C141 C142 C143 112.9(4) . .
C144 C143 C142 115.3(4) . .
C132 C145 C146 114.1(2) . .
C147 C146 C145 113.3(2) . .
C148 C147 C146 113.2(3) . .
C133 C149 C150 113.2(2) . .
C151 C150 C149 114.4(3) . .
C150 C151 C152 112.3(3) . .
C140 C153 C154 114.4(3) . .
C153 C154 C155 109.9(3) . .
C156 C155 C154 95.5(6) . .
C207 C201 C202 120.1(2) . .
C207 C201 C206 120.4(2) . .
C202 C201 C206 119.5(2) . .
C210 C202 C201 120.7(2) . .
C210 C202 C203 119.7(2) . .
C201 C202 C203 119.5(2) . .
C213 C203 C204 120.3(2) . .
C213 C203 C202 119.9(2) . .
C204 C203 C202 119.6(2) . .
C216 C204 C203 120.1(2) . .
C216 C204 C205 120.3(2) . .
C203 C204 C205 119.5(2) . .
C219 C205 C204 120.5(2) . .
C219 C205 C206 120.5(2) . .
C204 C205 C206 118.94(19) . .
C222 C206 C201 120.6(2) . .
C222 C206 C205 119.4(2) . .
C201 C206 C205 119.9(2) . .
C201 C207 C208 117.6(2) . .
C201 C207 C224 117.3(2) . .
C208 C207 C224 125.0(2) . .
C209 C208 C207 122.3(2) . .
C209 C208 S202 111.49(17) . .
C207 C208 S202 126.24(18) . .
C208 C209 C210 119.6(2) . .
C208 C209 C226 111.0(2) . .
C210 C209 C226 129.2(2) . .
C202 C210 C209 118.3(2) . .
C202 C210 C211 117.6(2) . .
C209 C210 C211 124.1(2) . .
C212 C211 C227 118.4(2) . .
C212 C211 C210 119.6(2) . .
C227 C211 C210 121.7(2) . .
C211 C212 C230 119.1(2) . .
C211 C212 C213 119.2(2) . .
C230 C212 C213 121.4(2) . .
C203 C213 C214 118.3(2) . .
C203 C213 C212 117.8(2) . .
C214 C213 C212 123.9(2) . .
C215 C214 C213 119.3(2) . .
C215 C214 C231 111.6(2) . .
C213 C214 C231 128.8(2) . .
C214 C215 C216 122.2(2) . .
C214 C215 S203 111.12(18) . .
C216 C215 S203 126.56(18) . .
C204 C216 C215 117.6(2) . .
C204 C216 C217 117.4(2) . .
C215 C216 C217 124.9(2) . .
C218 C217 C216 122.6(2) . .
C218 C217 S204 112.20(17) . .
C216 C217 S204 125.23(19) . .
C217 C218 C219 119.4(2) . .
C217 C218 C234 111.0(2) . .
C219 C218 C234 129.3(2) . .
C205 C219 C218 118.4(2) . .
C205 C219 C220 118.0(2) . .
C218 C219 C220 123.5(2) . .
C221 C220 C235 118.4(2) . .
C221 C220 C219 119.5(2) . .
C235 C220 C219 121.8(2) . .
C220 C221 C238 118.7(2) . .
C220 C221 C222 119.7(2) . .
C238 C221 C222 121.3(2) . .
C206 C222 C223 118.1(2) . .
C206 C222 C221 118.0(2) . .
C223 C222 C221 123.8(2) . .
C224 C223 C222 119.7(2) . .
C224 C223 C239 111.2(2) . .
C222 C223 C239 129.0(2) . .
C223 C224 C207 122.4(2) . .
C223 C224 S201 111.63(18) . .
C207 C224 S201 125.95(18) . .
C226 C225 C241 128.4(3) . .
C226 C225 S202 112.33(19) . .
C241 C225 S202 119.2(2) . .
C225 C226 C209 113.2(2) . .
C228 C227 C211 121.3(2) . .
C227 C228 C229 120.0(2) . .
C230 C229 C228 120.2(2) . .
C229 C230 C212 120.8(2) . .
C232 C231 C214 112.6(2) . .
C231 C232 C245 127.0(2) . .
C231 C232 S203 112.72(19) . .
C245 C232 S203 120.1(2) . .
C234 C233 C249 127.3(2) . .
C234 C233 S204 113.51(19) . .
C249 C233 S204 119.2(2) . .
C233 C234 C218 111.3(2) . .
C236 C235 C220 121.3(3) . .
C235 C236 C237 120.0(3) . .
C238 C237 C236 119.9(3) . .
C237 C238 C221 121.6(3) . .
C240 C239 C223 112.7(2) . .
C239 C240 C253 126.6(2) . .
C239 C240 S201 112.42(18) . .
C253 C240 S201 121.0(2) . .
C225 C241 C242 114.1(2) . .
C241 C242 C243 113.3(3) . .
C244 C243 C242 111.4(4) . .
C232 C245 C246 109.5(2) . .
C247 C246 C245 113.6(3) . .
C248 C247 C246 114.1(3) . .
C233 C249 C250 112.5(3) . .
C249 C250 C251 114.6(3) . .
C252 C251 C250 114.9(4) . .
C254 C253 C240 115.0(2) . .
C253 C254 C255 114.5(3) . .
C256 C255 C254 103.0(4) . .
C310 C302 C303 119.7(2) . .
C310 C302 C304 120.8(2) . 3_566
C303 C302 C304 119.5(2) . 3_566
C313 C303 C304 120.5(2) . .
C313 C303 C302 119.8(2) . .
C304 C303 C302 119.7(2) . .
C316 C304 C303 119.9(2) . .
C316 C304 C302 119.3(2) . 3_566
C303 C304 C302 120.77(19) . 3_566
C309 C308 C316 123.0(2) . 3_566
C309 C308 S302 111.10(18) . .
C316 C308 S302 125.82(18) 3_566 .
C308 C309 C310 118.7(2) . .
C308 C309 C326 111.6(2) . .
C310 C309 C326 129.7(2) . .
C302 C310 C309 118.7(2) . .
C302 C310 C311 119.3(2) . .
C309 C310 C311 122.0(2) . .
C327 C311 C312 118.4(2) . .
C327 C311 C310 122.2(2) . .
C312 C311 C310 119.1(2) . .
C330 C312 C311 117.8(2) . .
C330 C312 C313 122.2(2) . .
C311 C312 C313 119.5(2) . .
C303 C313 C314 118.4(2) . .
C303 C313 C312 119.0(2) . .
C314 C313 C312 122.4(2) . .
C315 C314 C313 119.1(2) . .
C315 C314 C331 111.1(2) . .
C313 C314 C331 129.7(2) . .
C314 C315 C316 122.5(2) . .
C314 C315 S303 111.39(17) . .
C316 C315 S303 125.93(19) . .
C308 C316 C304 118.0(2) 3_566 .
C308 C316 C315 124.3(2) 3_566 .
C304 C316 C315 117.8(2) . .
C326 C325 C341 127.7(2) . .
C326 C325 S302 112.02(19) . .
C341 C325 S302 120.25(19) . .
C325 C326 C309 113.2(2) . .
C328 C327 C311 122.2(2) . .
C327 C328 C329 119.5(2) . .
C330 C329 C328 119.9(2) . .
C329 C330 C312 122.2(2) . .
C332 C331 C314 113.7(2) . .
C331 C332 C345 128.3(2) . .
C331 C332 S303 111.68(18) . .
C345 C332 S303 119.9(2) . .
C325 C341 C342 112.3(2) . .
C341 C342 C343 114.6(2) . .
C344 C343 C342 113.1(3) . .
C346 C345 C332 114.7(2) . .
C345 C346 C347 113.9(2) . .
C346 C347 C348 113.9(3) . .
C410 C402 C404 120.3(2) . 3_667
C410 C402 C403 119.6(2) . .
C404 C402 C403 120.05(19) 3_667 .
C413 C403 C404 120.6(2) . .
C413 C403 C402 120.0(2) . .
C404 C403 C402 119.4(2) . .
C416 C404 C402 119.7(2) . 3_667
C416 C404 C403 119.7(2) . .
C402 C404 C403 120.6(2) 3_667 .
C409 C408 C416 122.5(2) . 3_667
C409 C408 S402 111.34(17) . .
C416 C408 S402 125.99(18) 3_667 .
C408 C409 C410 119.1(2) . .
C408 C409 C426 111.2(2) . .
C410 C409 C426 129.7(2) . .
C402 C410 C409 118.6(2) . .
C402 C410 C411 119.1(2) . .
C409 C410 C411 122.1(2) . .
C427 C411 C412 118.0(2) . .
C427 C411 C410 121.8(2) . .
C412 C411 C410 119.8(2) . .
C430 C412 C411 118.5(2) . .
C430 C412 C413 122.1(2) . .
C411 C412 C413 119.1(2) . .
C403 C413 C414 118.4(2) . .
C403 C413 C412 119.0(2) . .
C414 C413 C412 122.5(2) . .
C415 C414 C413 119.3(2) . .
C415 C414 C431 111.0(2) . .
C413 C414 C431 129.6(2) . .
C414 C415 C416 122.3(2) . .
C414 C415 S403 111.37(17) . .
C416 C415 S403 126.20(18) . .
C415 C416 C404 118.0(2) . .
C415 C416 C408 124.2(2) . 3_667
C404 C416 C408 117.8(2) . 3_667
C426 C425 C441 127.3(2) . .
C426 C425 S402 111.90(18) . .
C441 C425 S402 120.8(2) . .
C425 C426 C409 113.7(2) . .
C428 C427 C411 122.0(2) . .
C427 C428 C429 120.0(2) . .
C430 C429 C428 119.7(2) . .
C429 C430 C412 121.8(2) . .
C432 C431 C414 114.0(2) . .
C431 C432 C445 127.3(2) . .
C431 C432 S403 111.52(18) . .
C445 C432 S403 121.11(19) . .
C425 C441 C442 113.0(2) . .
C441 C442 C443 113.2(3) . .
C444 C443 C442 113.9(3) . .
C432 C445 C446 113.6(2) . .
C445 C446 C447 113.6(3) . .
C448 C447 C446 112.8(4) . .
C994 C993 C998 121.1(3) . .
C993 C994 C995 120.2(3) . .
C996 C995 C994 119.4(4) . .
C997 C996 C995 119.6(3) . .
C996 C997 C998 121.9(3) . .
C997 C998 C993 117.7(4) . .
C997 C998 C999 120.9(3) . .
C993 C998 C999 121.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S101 C124 1.732(2) .
S101 C140 1.737(3) .
S102 C125 1.728(3) .
S102 C108 1.734(2) .
S103 C115 1.732(2) .
S103 C132 1.737(3) .
S104 C117 1.733(2) .
S104 C133 1.737(3) .
S201 C240 1.726(3) .
S201 C224 1.730(2) .
S202 C225 1.730(3) .
S202 C208 1.732(2) .
S203 C232 1.722(3) .
S203 C215 1.732(2) .
S204 C233 1.718(3) .
S204 C217 1.724(2) .
S302 C325 1.724(3) .
S302 C308 1.737(2) .
S303 C332 1.732(3) .
S303 C315 1.740(2) .
S402 C425 1.735(3) .
S402 C408 1.741(2) .
S403 C432 1.728(2) .
S403 C415 1.735(2) .
C101 C107 1.413(3) .
C101 C102 1.433(3) .
C101 C106 1.443(3) .
C102 C110 1.406(3) .
C102 C103 1.439(3) .
C103 C113 1.403(3) .
C103 C104 1.436(3) .
C104 C116 1.415(3) .
C104 C105 1.430(3) .
C105 C119 1.403(3) .
C105 C106 1.443(3) .
C106 C122 1.407(3) .
C107 C108 1.421(3) .
C107 C124 1.422(3) .
C108 C109 1.400(4) .
C109 C110 1.433(3) .
C109 C126 1.448(3) .
C110 C111 1.454(3) .
C111 C127 1.418(3) .
C111 C112 1.420(3) .
C112 C130 1.412(3) .
C112 C113 1.450(3) .
C113 C114 1.433(3) .
C114 C115 1.400(3) .
C114 C131 1.443(3) .
C115 C116 1.424(3) .
C116 C117 1.420(3) .
C117 C118 1.397(3) .
C118 C119 1.431(3) .
C118 C134 1.445(3) .
C119 C120 1.446(3) .
C120 C135 1.411(3) .
C120 C121 1.415(3) .
C121 C138 1.418(3) .
C121 C122 1.453(3) .
C122 C123 1.434(3) .
C123 C124 1.403(3) .
C123 C139 1.450(3) .
C125 C126 1.358(4) .
C125 C141 1.508(4) .
C127 C128 1.371(4) .
C128 C129 1.392(4) .
C129 C130 1.378(4) .
C131 C132 1.366(3) .
C132 C145 1.497(3) .
C133 C134 1.354(3) .
C133 C149 1.503(3) .
C135 C136 1.375(4) .
C136 C137 1.388(4) .
C137 C138 1.374(4) .
C139 C140 1.346(4) .
C140 C153 1.501(4) .
C141 C142 1.486(5) .
C142 C143 1.533(5) .
C143 C144 1.497(6) .
C145 C146 1.525(4) .
C146 C147 1.523(4) .
C147 C148 1.514(5) .
C149 C150 1.525(4) .
C150 C151 1.515(4) .
C151 C152 1.521(5) .
C153 C154 1.509(4) .
C154 C155 1.693(7) .
C155 C156 1.317(8) .
C201 C207 1.416(3) .
C201 C202 1.434(3) .
C201 C206 1.437(3) .
C202 C210 1.409(3) .
C202 C203 1.439(3) .
C203 C213 1.404(3) .
C203 C204 1.437(3) .
C204 C216 1.412(3) .
C204 C205 1.441(3) .
C205 C219 1.403(3) .
C205 C206 1.442(3) .
C206 C222 1.406(3) .
C207 C208 1.422(3) .
C207 C224 1.425(3) .
C208 C209 1.404(3) .
C209 C210 1.426(3) .
C209 C226 1.451(3) .
C210 C211 1.451(3) .
C211 C212 1.410(3) .
C211 C227 1.421(3) .
C212 C230 1.419(3) .
C212 C213 1.456(3) .
C213 C214 1.429(3) .
C214 C215 1.402(3) .
C214 C231 1.448(3) .
C215 C216 1.417(3) .
C216 C217 1.420(3) .
C217 C218 1.405(3) .
C218 C219 1.433(3) .
C218 C234 1.473(3) .
C219 C220 1.450(3) .
C220 C221 1.412(4) .
C220 C235 1.419(3) .
C221 C238 1.415(4) .
C221 C222 1.455(3) .
C222 C223 1.432(3) .
C223 C224 1.397(3) .
C223 C239 1.454(3) .
C225 C226 1.355(4) .
C225 C241 1.502(3) .
C227 C228 1.379(4) .
C228 C229 1.390(4) .
C229 C230 1.382(4) .
C231 C232 1.358(4) .
C232 C245 1.511(4) .
C233 C234 1.376(4) .
C233 C249 1.501(3) .
C235 C236 1.377(4) .
C236 C237 1.396(4) .
C237 C238 1.370(4) .
C239 C240 1.363(4) .
C240 C253 1.504(3) .
C241 C242 1.511(4) .
C242 C243 1.522(5) .
C243 C244 1.522(6) .
C245 C246 1.582(5) .
C246 C247 1.512(5) .
C247 C248 1.501(5) .
C249 C250 1.507(5) .
C250 C251 1.541(6) .
C251 C252 1.452(6) .
C253 C254 1.468(4) .
C254 C255 1.616(5) .
C255 C256 1.430(6) .
C302 C310 1.407(3) .
C302 C303 1.444(3) .
C302 C304 1.444(3) 3_566
C303 C313 1.411(3) .
C303 C304 1.437(3) .
C304 C316 1.417(3) .
C304 C302 1.444(3) 3_566
C308 C309 1.396(3) .
C308 C316 1.416(3) 3_566
C309 C310 1.437(3) .
C309 C326 1.443(3) .
C310 C311 1.447(3) .
C311 C327 1.411(3) .
C311 C312 1.426(3) .
C312 C330 1.417(3) .
C312 C313 1.447(3) .
C313 C314 1.435(3) .
C314 C315 1.393(3) .
C314 C331 1.448(3) .
C315 C316 1.418(3) .
C316 C308 1.416(3) 3_566
C325 C326 1.363(3) .
C325 C341 1.507(3) .
C327 C328 1.378(4) .
C328 C329 1.393(4) .
C329 C330 1.375(4) .
C331 C332 1.357(4) .
C332 C345 1.508(3) .
C341 C342 1.511(4) .
C342 C343 1.525(4) .
C343 C344 1.504(5) .
C345 C346 1.504(4) .
C346 C347 1.517(4) .
C347 C348 1.526(4) .
C402 C410 1.412(3) .
C402 C404 1.439(3) 3_667
C402 C403 1.444(3) .
C403 C413 1.410(3) .
C403 C404 1.439(3) .
C404 C416 1.418(3) .
C404 C402 1.439(3) 3_667
C408 C409 1.394(3) .
C408 C416 1.419(3) 3_667
C409 C410 1.429(3) .
C409 C426 1.443(3) .
C410 C411 1.447(3) .
C411 C427 1.419(3) .
C411 C412 1.419(3) .
C412 C430 1.414(3) .
C412 C413 1.455(3) .
C413 C414 1.433(3) .
C414 C415 1.398(3) .
C414 C431 1.439(3) .
C415 C416 1.417(3) .
C416 C408 1.419(3) 3_667
C425 C426 1.353(4) .
C425 C441 1.502(3) .
C427 C428 1.374(4) .
C428 C429 1.389(4) .
C429 C430 1.381(3) .
C431 C432 1.359(3) .
C432 C445 1.500(3) .
C441 C442 1.518(4) .
C442 C443 1.531(4) .
C443 C444 1.489(4) .
C445 C446 1.512(4) .
C446 C447 1.526(4) .
C447 C448 1.505(5) .
C993 C994 1.382(5) .
C993 C998 1.390(5) .
C994 C995 1.390(5) .
C995 C996 1.384(5) .
C996 C997 1.380(5) .
C997 C998 1.389(5) .
C998 C999 1.506(5) .
