#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:56:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178982 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/05/4120547.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_4120547
loop_
_publ_author_name
'Iyoda, Masahiko'
'Tanaka, Keita'
'Shimizu, Hideyuki'
'Hasegawa, Masashi'
'Nishinaga, Tohru'
'Nishiuchi, Tomohiko'
'Kunugi, Yoshihito'
'Ishida, Takayuki'
'Otani, Hiroyuki'
'Sato, Hiroyasu'
'Inukai, Koji'
'Tahara, Kazukuni'
'Tobe, Yoshito'
_publ_section_title
;
 Multifunctional π-Expanded Macrocyclic Oligothiophene 6-Mers and Related
 Macrocyclic Oligomers.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2389
_journal_page_last               2396
_journal_paper_doi               10.1021/ja4101744
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C90 H118 S6'
_chemical_formula_sum            'C90 H118 S6'
_chemical_formula_weight         1392.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                117.032(2)
_cell_angle_beta                 106.648(2)
_cell_angle_gamma                95.350(2)
_cell_formula_units_Z            1
_cell_length_a                   13.536(3)
_cell_length_b                   13.731(3)
_cell_length_c                   13.837(3)
_cell_measurement_temperature    173
_cell_volume                     2118.2(8)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17208
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             754.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     64
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1813P)²+4.7791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3164
_reflns_number_gt                4212
_reflns_number_total             6035
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja4101744_si_003.cif
_cod_data_source_block           6mer.all_
_cod_database_code               4120547
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
S1 S 0.18596(16) 0.25764(15) 0.41677(15) 0.0589(6) Uani 1 2 d .
S2 S 0.04368(16) -0.13806(15) 0.29151(15) 0.0576(6) Uani 1 2 d .
S3 S -0.15083(18) -0.38842(16) -0.12419(16) 0.0668(7) Uani 1 2 d .
C1 C 0.2465(7) 0.4553(7) 0.4280(6) 0.070(2) Uani 1 2 d .
C2 C 0.2487(7) 0.3985(7) 0.4930(6) 0.066(2) Uani 1 2 d .
C3 C 0.2840(8) 0.4416(7) 0.6120(7) 0.077(2) Uani 1 2 d .
C4 C 0.2660(7) 0.3569(7) 0.6409(7) 0.074(2) Uani 1 2 d .
C5 C 0.2155(6) 0.2510(6) 0.5427(6) 0.0611(19) Uani 1 2 d .
C6 C 0.1807(6) 0.1440(7) 0.5304(6) 0.0583(18) Uani 1 2 d .
C7 C 0.1444(6) 0.0473(6) 0.5018(6) 0.0544(17) Uani 1 2 d .
C8 C 0.0974(5) -0.0701(6) 0.4427(6) 0.0524(17) Uani 1 2 d .
C9 C 0.0839(5) -0.1441(6) 0.4817(6) 0.0512(16) Uani 1 2 d .
C10 C 0.0337(6) -0.2586(6) 0.3902(6) 0.0528(17) Uani 1 2 d .
C11 C 0.0053(6) -0.2667(6) 0.2808(6) 0.0522(17) Uani 1 2 d .
C12 C -0.0499(6) -0.3573(6) 0.1641(6) 0.0537(17) Uani 1 2 d .
C13 C -0.0950(6) -0.4182(6) 0.0607(6) 0.0546(17) Uani 1 2 d .
C14 C -0.1470(6) -0.4741(6) -0.0632(6) 0.0550(17) Uani 1 2 d .
C15 C -0.1939(5) -0.5852(6) -0.1448(6) 0.0502(16) Uani 1 2 d .
C16 C -0.2336(6) -0.6036(6) -0.2606(6) 0.0536(17) Uani 1 2 d .
C17 C -0.2158(6) -0.5049(6) -0.2621(6) 0.0594(18) Uani 1 2 d .
C18 C -0.2373(7) -0.4854(7) -0.3582(6) 0.066(2) Uani 1 2 d .
C19 C 0.3336(9) 0.5669(8) 0.6990(8) 0.091(3) Uani 1 2 d .
C20 C 0.4442(10) 0.5969(11) 0.7578(14) 0.127(4) Uani 1 2 d .
C21 C 0.5086(11) 0.5737(12) 0.6932(12) 0.123(4) Uani 1 2 d .
C22 C 0.5239(17) 0.666(2) 0.656(2) 0.248(12) Uani 1 2 d .
C23 C 0.2913(8) 0.3749(8) 0.7654(8) 0.083(2) Uani 1 2 d .
C24 C 0.3862(8) 0.3397(10) 0.8010(9) 0.097(3) Uani 1 2 d .
C25 C 0.4033(10) 0.3523(10) 0.9252(9) 0.110(4) Uani 1 2 d .
C26 C 0.3272(10) 0.2673(11) 0.9208(10) 0.116(4) Uani 1 2 d .
C27 C 0.1193(6) -0.1052(6) 0.6096(6) 0.0615(19) Uani 1 2 d .
C28 C 0.2311(7) -0.1107(8) 0.6648(7) 0.080(2) Uani 1 2 d .
C29 C 0.2666(9) -0.0644(9) 0.7937(8) 0.099(3) Uani 1 2 d .
C30 C 0.3754(12) -0.0764(17) 0.8474(13) 0.198(8) Uani 1 2 d .
C31 C 0.0156(6) -0.3550(6) 0.4122(6) 0.0567(18) Uani 1 2 d .
C32 C -0.0355(7) -0.4719(6) 0.3083(7) 0.066(2) Uani 1 2 d .
C33 C -0.0430(8) -0.5646(7) 0.3402(7) 0.076(2) Uani 1 2 d .
C34 C -0.0808(10) -0.6819(8) 0.2374(9) 0.108(4) Uani 1 2 d .
C35 C -0.1994(7) -0.6759(7) -0.1127(7) 0.067(2) Uani 1 2 d .
C36 C -0.2943(9) -0.6873(10) -0.0755(11) 0.104(3) Uani 1 2 d .
C37A C -0.315(4) -0.799(2) -0.067(4) 0.132(7) Uani 0.67(2) 2 d .
C37B C -0.321(8) -0.764(6) -0.053(8) 0.135(9) Uani 0.33(2) 2 d .
C38A C -0.375(2) -0.885(2) -0.163(2) 0.170(8) Uani 0.67(2) 2 d .
C38B C -0.408(4) -0.845(4) -0.067(4) 0.145(9) Uani 0.33(2) 2 d .
C39 C -0.2891(6) -0.7156(6) -0.3691(6) 0.0586(18) Uani 1 2 d .
C40 C -0.4100(7) -0.7470(7) -0.4039(7) 0.074(2) Uani 1 2 d .
C41 C -0.4657(7) -0.8578(9) -0.5136(9) 0.098(3) Uani 1 2 d .
C42 C -0.5859(9) -0.8875(12) -0.5441(13) 0.151(6) Uani 1 2 d .
H19A H 0.31735 0.60929 0.65722 0.1087 Uiso 1 2 calc R
H19B H 0.29939 0.59096 0.75757 0.1087 Uiso 1 2 calc R
H20A H 0.46685 0.67944 0.81397 0.1518 Uiso 1 2 calc R
H20B H 0.45881 0.55862 0.80415 0.1518 Uiso 1 2 calc R
H21A H 0.47583 0.49766 0.62245 0.1474 Uiso 1 2 calc R
H21B H 0.57911 0.57331 0.74001 0.1474 Uiso 1 2 calc R
H22A H 0.57429 0.73581 0.72358 0.2972 Uiso 1 2 calc R
H22B H 0.45489 0.68045 0.62873 0.2972 Uiso 1 2 calc R
H22C H 0.55187 0.63753 0.59332 0.2972 Uiso 1 2 calc R
H23A H 0.30219 0.45591 0.82131 0.0996 Uiso 1 2 calc R
H23B H 0.22996 0.33056 0.76645 0.0996 Uiso 1 2 calc R
H24A H 0.44903 0.38753 0.80603 0.1168 Uiso 1 2 calc R
H24B H 0.3776 0.2599 0.74305 0.1168 Uiso 1 2 calc R
H25A H 0.4764 0.34725 0.9592 0.1316 Uiso 1 2 calc R
H25B H 0.39769 0.42824 0.97779 0.1316 Uiso 1 2 calc R
H26A H 0.2548 0.27397 0.89066 0.1397 Uiso 1 2 calc R
H26B H 0.34306 0.27884 0.99945 0.1397 Uiso 1 2 calc R
H26C H 0.3324 0.19176 0.86913 0.1397 Uiso 1 2 calc R
H27A H 0.06851 -0.15207 0.62077 0.0738 Uiso 1 2 calc R
H27B H 0.11514 -0.02595 0.65162 0.0738 Uiso 1 2 calc R
H28A H 0.23426 -0.19068 0.62684 0.0962 Uiso 1 2 calc R
H28B H 0.28175 -0.06788 0.64959 0.0962 Uiso 1 2 calc R
H29A H 0.21365 -0.10401 0.80929 0.1184 Uiso 1 2 calc R
H29B H 0.26787 0.01685 0.83216 0.1184 Uiso 1 2 calc R
H30A H 0.38976 -0.05308 0.92944 0.2374 Uiso 1 2 calc R
H30B H 0.42997 -0.0282 0.84281 0.2374 Uiso 1 2 calc R
H30C H 0.37723 -0.15553 0.80492 0.2374 Uiso 1 2 calc R
H31A H 0.08553 -0.35545 0.46002 0.0680 Uiso 1 2 calc R
H31B H -0.02944 -0.33895 0.46001 0.0680 Uiso 1 2 calc R
H32A H 0.0063 -0.48754 0.25717 0.0786 Uiso 1 2 calc R
H32B H -0.10826 -0.47469 0.26333 0.0786 Uiso 1 2 calc R
H33A H 0.02838 -0.55539 0.39376 0.0911 Uiso 1 2 calc R
H33B H -0.09234 -0.55456 0.38262 0.0911 Uiso 1 2 calc R
H34A H -0.15555 -0.69585 0.18983 0.1299 Uiso 1 2 calc R
H34B H -0.07503 -0.73656 0.26449 0.1299 Uiso 1 2 calc R
H34C H -0.0368 -0.69037 0.19025 0.1299 Uiso 1 2 calc R
H37A H -0.24503 -0.814 -0.03999 0.1584 Uiso 0.67(2) 2 calc R
H37B H -0.3473 -0.78507 -0.00835 0.1584 Uiso 0.67(2) 2 calc R
H37C H -0.28409 -0.72229 0.03346 0.1615 Uiso 0.33(2) 2 calc R
H37D H -0.27499 -0.81408 -0.08122 0.1615 Uiso 0.33(2) 2 calc R
H38A H -0.36983 -0.95306 -0.15802 0.2544 Uiso 0.67(2) 2 calc R
H38B H -0.35174 -0.88883 -0.22581 0.2544 Uiso 0.67(2) 2 calc R
H38C H -0.44849 -0.87896 -0.18019 0.2544 Uiso 0.67(2) 2 calc R
H38D H -0.37987 -0.88663 -0.02835 0.2177 Uiso 0.33(2) 2 calc R
H38E H -0.4477 -0.89856 -0.15059 0.2177 Uiso 0.33(2) 2 calc R
H38F H -0.45608 -0.80505 -0.03239 0.2177 Uiso 0.33(2) 2 calc R
H39A H -0.26046 -0.77487 -0.35748 0.0703 Uiso 1 2 calc R
H39B H -0.27282 -0.71459 -0.43403 0.0703 Uiso 1 2 calc R
H40A H -0.42625 -0.7497 -0.33968 0.0883 Uiso 1 2 calc R
H40B H -0.43841 -0.68695 -0.41383 0.0883 Uiso 1 2 calc R
H41A H -0.43668 -0.91805 -0.50462 0.1174 Uiso 1 2 calc R
H41B H -0.45132 -0.85489 -0.57858 0.1174 Uiso 1 2 calc R
H42A H -0.6199 -0.95733 -0.6201 0.1807 Uiso 1 2 calc R
H42B H -0.61424 -0.82568 -0.54775 0.1807 Uiso 1 2 calc R
H42C H -0.60081 -0.89877 -0.48412 0.1807 Uiso 1 2 calc R
C43 C 0.2416(18) 0.104(3) 0.104(3) 0.3457 Uiso 1 2 d .
C44A C 0.128(2) 0.073(7) 0.023(6) 0.3457 Uiso 0.5 2 d .
C45A C 0.054(2) 0.020(7) 0.058(4) 0.3457 Uiso 0.5 2 d .
C44B C 0.143(3) 0.024(6) 0.086(6) 0.3457 Uiso 0.5 2 d .
C45B C 0.046(2) 0.042(7) -0.001(7) 0.3457 Uiso 0.5 2 d .
H44A H 0.10916 0.14205 0.02539 0.4149 Uiso 0.5 2 calc R
H44B H 0.1205 0.0196 -0.0581 0.4149 Uiso 0.5 2 calc R
H44C H 0.13345 0.04461 0.16063 0.4149 Uiso 0.5 2 calc R
H44D H 0.1473 -0.05597 0.049 0.4149 Uiso 0.5 2 calc R
H45A H 0.04694 0.07554 0.13079 0.4149 Uiso 0.5 2 calc R
H45B H 0.07404 -0.04459 0.06418 0.4149 Uiso 0.5 2 calc R
H45C H 0.04932 0.01358 -0.07932 0.4149 Uiso 0.5 2 calc R
H45D H 0.04119 0.12087 0.03292 0.4149 Uiso 0.5 2 calc R
H43A H 0.28973 0.13308 0.0763 0.4149 Uiso 0.5 2 calc R
H43B H 0.25857 0.03702 0.10556 0.4149 Uiso 0.5 2 calc R
H43C H 0.25052 0.16281 0.18278 0.4149 Uiso 0.5 2 calc R
H43D H 0.30617 0.0948 0.14969 0.4149 Uiso 0.5 2 calc R
H43E H 0.23747 0.18262 0.14585 0.4149 Uiso 0.5 2 calc R
H43F H 0.2442 0.08674 0.02785 0.4149 Uiso 0.5 2 calc R
H36A H -0.3593 -0.68921 -0.13276 0.1248 Uiso 0.67(2) 2 calc R
H36B H -0.28038 -0.62023 0.00146 0.1248 Uiso 0.67(2) 2 calc R
H36C H -0.28245 -0.61381 -0.00517 0.1248 Uiso 0.33(2) 2 calc R
H36D H -0.35812 -0.69475 -0.13802 0.1248 Uiso 0.33(2) 2 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 S1 C5 91.9(4) yes . .
C8 S2 C11 91.7(4) yes . .
C14 S3 C17 90.6(4) yes . .
C2 C1 C18 169.3(7) yes . 2_555
S1 C2 C1 117.5(5) yes . .
S1 C2 C3 111.9(8) yes . .
C1 C2 C3 130.2(7) yes . .
C2 C3 C4 112.4(7) yes . .
C2 C3 C19 122.2(10) yes . .
C4 C3 C19 125.3(8) yes . .
C3 C4 C5 112.2(8) yes . .
C3 C4 C23 126.6(7) yes . .
C5 C4 C23 121.1(9) yes . .
S1 C5 C4 111.4(8) yes . .
S1 C5 C6 117.1(5) yes . .
C4 C5 C6 131.4(9) yes . .
C5 C6 C7 169.9(8) yes . .
C6 C7 C8 167.0(9) yes . .
S2 C8 C7 116.4(7) yes . .
S2 C8 C9 111.4(4) yes . .
C7 C8 C9 132.2(7) yes . .
C8 C9 C10 113.8(7) yes . .
C8 C9 C27 121.8(6) yes . .
C10 C9 C27 124.5(8) yes . .
C9 C10 C11 110.8(8) yes . .
C9 C10 C31 123.1(7) yes . .
C11 C10 C31 126.1(5) yes . .
S2 C11 C10 112.3(4) yes . .
S2 C11 C12 113.9(7) yes . .
C10 C11 C12 133.8(8) yes . .
C11 C12 C13 167.9(11) yes . .
C12 C13 C14 170.6(10) yes . .
S3 C14 C13 116.0(6) yes . .
S3 C14 C15 112.5(6) yes . .
C13 C14 C15 131.5(9) yes . .
C14 C15 C16 112.4(8) yes . .
C14 C15 C35 122.1(7) yes . .
C16 C15 C35 125.5(6) yes . .
C15 C16 C17 111.9(5) yes . .
C15 C16 C39 125.4(8) yes . .
C17 C16 C39 122.6(8) yes . .
S3 C17 C16 112.7(6) yes . .
S3 C17 C18 116.9(6) yes . .
C16 C17 C18 130.3(6) yes . .
C1 C18 C17 171.4(7) yes 2_555 .
C3 C19 C20 115.0(10) yes . .
C19 C20 C21 118.6(13) yes . .
C20 C21 C22 110.3(16) yes . .
C4 C23 C24 110.8(9) yes . .
C23 C24 C25 108.3(10) yes . .
C24 C25 C26 113.6(8) yes . .
C9 C27 C28 115.2(7) yes . .
C27 C28 C29 113.9(9) yes . .
C28 C29 C30 113.9(11) yes . .
C10 C31 C32 117.8(7) yes . .
C31 C32 C33 113.6(7) yes . .
C32 C33 C34 113.9(9) yes . .
C15 C35 C36 112.1(9) yes . .
C35 C36 C37A 112(2) yes . .
C35 C36 C37B 124(5) yes . .
C36 C37A C38A 113(4) yes . .
C36 C37B C38B 146(8) yes . .
C16 C39 C40 113.7(7) yes . .
C39 C40 C41 113.7(8) yes . .
C40 C41 C42 112.2(9) yes . .
C43 C44A C45A 110.485 yes . .
C44A C45A C45A 96.750 yes . 2_555
C43 C44B C45B 102.550 yes . .
C44B C45B C45B 93.760 yes . 2_555
C3 C19 H19A 108.525 no . .
C3 C19 H19B 108.521 no . .
C20 C19 H19A 108.533 no . .
C20 C19 H19B 108.530 no . .
H19A C19 H19B 107.524 no . .
C19 C20 H20A 107.665 no . .
C19 C20 H20B 107.660 no . .
C21 C20 H20A 107.663 no . .
C21 C20 H20B 107.658 no . .
H20A C20 H20B 107.066 no . .
C20 C21 H21A 109.588 no . .
C20 C21 H21B 109.587 no . .
C22 C21 H21A 109.582 no . .
C22 C21 H21B 109.583 no . .
H21A C21 H21B 108.120 no . .
C21 C22 H22A 109.470 no . .
C21 C22 H22B 109.476 no . .
C21 C22 H22C 109.476 no . .
H22A C22 H22B 109.474 no . .
H22A C22 H22C 109.467 no . .
H22B C22 H22C 109.465 no . .
C4 C23 H23A 109.504 no . .
C4 C23 H23B 109.492 no . .
C24 C23 H23A 109.493 no . .
C24 C23 H23B 109.487 no . .
H23A C23 H23B 108.061 no . .
C23 C24 H24A 110.036 no . .
C23 C24 H24B 110.044 no . .
C25 C24 H24A 110.033 no . .
C25 C24 H24B 110.038 no . .
H24A C24 H24B 108.389 no . .
C24 C25 H25A 108.847 no . .
C24 C25 H25B 108.844 no . .
C26 C25 H25A 108.845 no . .
C26 C25 H25B 108.857 no . .
H25A C25 H25B 107.699 no . .
C25 C26 H26A 109.465 no . .
C25 C26 H26B 109.471 no . .
C25 C26 H26C 109.477 no . .
H26A C26 H26B 109.468 no . .
H26A C26 H26C 109.466 no . .
H26B C26 H26C 109.482 no . .
C9 C27 H27A 108.469 no . .
C9 C27 H27B 108.466 no . .
C28 C27 H27A 108.464 no . .
C28 C27 H27B 108.463 no . .
H27A C27 H27B 107.491 no . .
C27 C28 H28A 108.775 no . .
C27 C28 H28B 108.772 no . .
C29 C28 H28A 108.770 no . .
C29 C28 H28B 108.774 no . .
H28A C28 H28B 107.653 no . .
C28 C29 H29A 108.787 no . .
C28 C29 H29B 108.779 no . .
C30 C29 H29A 108.782 no . .
C30 C29 H29B 108.778 no . .
H29A C29 H29B 107.674 no . .
C29 C30 H30A 109.473 no . .
C29 C30 H30B 109.477 no . .
C29 C30 H30C 109.473 no . .
H30A C30 H30B 109.471 no . .
H30A C30 H30C 109.474 no . .
H30B C30 H30C 109.459 no . .
C10 C31 H31A 107.854 no . .
C10 C31 H31B 107.847 no . .
C32 C31 H31A 107.850 no . .
C32 C31 H31B 107.850 no . .
H31A C31 H31B 107.166 no . .
C31 C32 H32A 108.841 no . .
C31 C32 H32B 108.848 no . .
C33 C32 H32A 108.841 no . .
C33 C32 H32B 108.844 no . .
H32A C32 H32B 107.697 no . .
C32 C33 H33A 108.779 no . .
C32 C33 H33B 108.773 no . .
C34 C33 H33A 108.782 no . .
C34 C33 H33B 108.788 no . .
H33A C33 H33B 107.665 no . .
C33 C34 H34A 109.468 no . .
C33 C34 H34B 109.470 no . .
C33 C34 H34C 109.473 no . .
H34A C34 H34B 109.469 no . .
H34A C34 H34C 109.475 no . .
H34B C34 H34C 109.473 no . .
C35 C36 H36A 109.209 no . .
C35 C36 H36B 109.211 no . .
C35 C36 H36C 106.375 no . .
C35 C36 H36D 106.379 no . .
C37A C36 H36A 109.220 no . .
C37A C36 H36B 109.218 no . .
C37B C36 H36C 106.386 no . .
C37B C36 H36D 106.387 no . .
H36A C36 H36B 107.910 no . .
H36C C36 H36D 106.453 no . .
C36 C37A H37A 108.913 no . .
C36 C37A H37B 108.913 no . .
C38A C37A H37A 108.906 no . .
C38A C37A H37B 108.908 no . .
H37A C37A H37B 107.739 no . .
C36 C37B H37C 100.466 no . .
C36 C37B H37D 100.465 no . .
C38B C37B H37C 100.459 no . .
C38B C37B H37D 100.464 no . .
H37C C37B H37D 104.311 no . .
C37A C38A H38A 109.475 no . .
C37A C38A H38B 109.469 no . .
C37A C38A H38C 109.469 no . .
H38A C38A H38B 109.469 no . .
H38A C38A H38C 109.481 no . .
H38B C38A H38C 109.464 no . .
C37B C38B H38D 109.471 no . .
C37B C38B H38E 109.475 no . .
C37B C38B H38F 109.473 no . .
H38D C38B H38E 109.465 no . .
H38D C38B H38F 109.475 no . .
H38E C38B H38F 109.468 no . .
C16 C39 H39A 108.840 no . .
C16 C39 H39B 108.823 no . .
C40 C39 H39A 108.832 no . .
C40 C39 H39B 108.824 no . .
H39A C39 H39B 107.697 no . .
C39 C40 H40A 108.811 no . .
C39 C40 H40B 108.818 no . .
C41 C40 H40A 108.816 no . .
C41 C40 H40B 108.816 no . .
H40A C40 H40B 107.682 no . .
C40 C41 H41A 109.158 no . .
C40 C41 H41B 109.161 no . .
C42 C41 H41A 109.156 no . .
C42 C41 H41B 109.157 no . .
H41A C41 H41B 107.867 no . .
C41 C42 H42A 109.468 no . .
C41 C42 H42B 109.470 no . .
C41 C42 H42C 109.474 no . .
H42A C42 H42B 109.470 no . .
H42A C42 H42C 109.470 no . .
H42B C42 H42C 109.476 no . .
C44A C43 H43A 109.466 no . .
C44A C43 H43B 109.475 no . .
C44A C43 H43C 109.475 no . .
C44B C43 H43D 109.478 no . .
C44B C43 H43E 109.478 no . .
C44B C43 H43F 109.472 no . .
H43A C43 H43B 109.469 no . .
H43A C43 H43C 109.470 no . .
H43B C43 H43C 109.472 no . .
H43D C43 H43E 109.467 no . .
H43D C43 H43F 109.459 no . .
H43E C43 H43F 109.472 no . .
C43 C44A H44A 109.553 no . .
C43 C44A H44B 109.561 no . .
C45A C44A H44A 109.548 no . .
C45A C44A H44B 109.545 no . .
H44A C44A H44B 108.109 no . .
C44A C45A H45A 112.405 no . .
C44A C45A H45B 112.405 no . .
C45A C45A H45A 112.412 no 2_555 .
C45A C45A H45B 112.405 no 2_555 .
H45A C45A H45B 109.962 no . .
C43 C44B H44C 111.260 no . .
C43 C44B H44D 111.264 no . .
C45B C44B H44C 111.256 no . .
C45B C44B H44D 111.256 no . .
H44C C44B H44D 109.156 no . .
C44B C45B H45C 112.966 no . .
C44B C45B H45D 112.965 no . .
C45B C45B H45C 112.968 no 2_555 .
C45B C45B H45D 112.967 no 2_555 .
H45C C45B H45D 110.381 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
S1 C2 1.703(8) yes .
S1 C5 1.720(10) yes .
S2 C8 1.733(7) yes .
S2 C11 1.721(9) yes .
S3 C14 1.729(10) yes .
S3 C17 1.725(6) yes .
C1 C2 1.429(15) yes .
C1 C18 1.193(15) yes 2_555
C2 C3 1.379(12) yes .
C3 C4 1.413(16) yes .
C3 C19 1.516(11) yes .
C4 C5 1.383(9) yes .
C4 C23 1.551(15) yes .
C5 C6 1.416(13) yes .
C6 C7 1.205(12) yes .
C7 C8 1.408(10) yes .
C8 C9 1.372(13) yes .
C9 C10 1.427(8) yes .
C9 C27 1.501(11) yes .
C10 C11 1.400(12) yes .
C10 C31 1.501(13) yes .
C11 C12 1.422(8) yes .
C12 C13 1.199(9) yes .
C13 C14 1.427(10) yes .
C14 C15 1.360(8) yes .
C15 C16 1.427(11) yes .
C15 C35 1.503(14) yes .
C16 C17 1.364(13) yes .
C16 C39 1.491(8) yes .
C17 C18 1.429(14) yes .
C19 C20 1.398(16) yes .
C20 C21 1.38(2) yes .
C21 C22 1.58(4) yes .
C23 C24 1.448(16) yes .
C24 C25 1.592(19) yes .
C25 C26 1.45(2) yes .
C27 C28 1.515(12) yes .
C28 C29 1.495(13) yes .
C29 C30 1.51(2) yes .
C31 C32 1.499(8) yes .
C32 C33 1.528(15) yes .
C33 C34 1.492(10) yes .
C35 C36 1.534(18) yes .
C36 C37A 1.59(5) yes .
C36 C37B 1.28(11) yes .
C37A C38A 1.26(4) yes .
C37B C38B 1.45(12) yes .
C39 C40 1.524(11) yes .
C40 C41 1.489(10) yes .
C41 C42 1.522(15) yes .
C43 C44A 1.503 yes .
C43 C44B 1.537 yes .
C44A C45A 1.492 yes .
C45A C45A 1.636 yes 2_555
C44B C45B 1.622 yes .
C45B C45B 1.625 yes 2_555
C19 H19A 0.990 no .
C19 H19B 0.990 no .
C20 H20A 0.990 no .
C20 H20B 0.990 no .
C21 H21A 0.990 no .
C21 H21B 0.990 no .
C22 H22A 0.980 no .
C22 H22B 0.980 no .
C22 H22C 0.980 no .
C23 H23A 0.990 no .
C23 H23B 0.990 no .
C24 H24A 0.990 no .
C24 H24B 0.990 no .
C25 H25A 0.990 no .
C25 H25B 0.990 no .
C26 H26A 0.980 no .
C26 H26B 0.980 no .
C26 H26C 0.980 no .
C27 H27A 0.990 no .
C27 H27B 0.990 no .
C28 H28A 0.990 no .
C28 H28B 0.990 no .
C29 H29A 0.990 no .
C29 H29B 0.990 no .
C30 H30A 0.980 no .
C30 H30B 0.980 no .
C30 H30C 0.980 no .
C31 H31A 0.990 no .
C31 H31B 0.990 no .
C32 H32A 0.990 no .
C32 H32B 0.990 no .
C33 H33A 0.990 no .
C33 H33B 0.990 no .
C34 H34A 0.980 no .
C34 H34B 0.980 no .
C34 H34C 0.980 no .
C36 H36A 0.990 no .
C36 H36B 0.990 no .
C36 H36C 0.990 no .
C36 H36D 0.990 no .
C37A H37A 0.990 no .
C37A H37B 0.990 no .
C37B H37C 0.990 no .
C37B H37D 0.990 no .
C38A H38A 0.980 no .
C38A H38B 0.980 no .
C38A H38C 0.980 no .
C38B H38D 0.980 no .
C38B H38E 0.980 no .
C38B H38F 0.980 no .
C39 H39A 0.990 no .
C39 H39B 0.990 no .
C40 H40A 0.990 no .
C40 H40B 0.990 no .
C41 H41A 0.990 no .
C41 H41B 0.990 no .
C42 H42A 0.980 no .
C42 H42B 0.980 no .
C42 H42C 0.980 no .
C43 H43A 0.980 no .
C43 H43B 0.980 no .
C43 H43C 0.980 no .
C43 H43D 0.980 no .
C43 H43E 0.980 no .
C43 H43F 0.980 no .
C44A H44A 0.990 no .
C44A H44B 0.990 no .
C45A H45A 0.990 no .
C45A H45B 0.990 no .
C44B H44C 0.990 no .
C44B H44D 0.990 no .
C45B H45C 0.990 no .
C45B H45D 0.990 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
S2 C6 3.589(6) no .
S2 C13 3.546(6) no .
C1 C19 3.116(12) no .
C2 C20 3.447(13) no .
C2 C21 3.553(13) no .
C3 C21 2.993(17) no .
C3 C24 3.511(18) no .
C4 C20 3.276(16) no .
C5 C24 3.222(12) no .
C6 C23 3.133(9) no .
C6 C24 3.531(10) no .
C7 C27 3.117(14) no .
C8 C28 3.406(14) no .
C10 C28 3.444(9) no .
C11 C32 3.031(13) no .
C12 C31 3.275(13) no .
C12 C32 3.030(15) no .
C13 C35 3.112(9) no .
C14 C36 3.292(17) no .
C15 C40 3.447(9) no .
C16 C36 3.50(2) no .
C17 C40 3.361(11) no .
C18 C39 3.098(13) no .
C19 C22 3.13(3) no .
C19 C23 3.216(18) no .
C20 C23 3.58(2) no .
C23 C26 3.08(2) no .
C27 C31 3.096(8) no .
C35 C38A 3.21(3) no .
C35 C39 3.164(13) no .
C44A C44A 3.5683 no 2_555
C6 C9 3.538(11) no 2_556
C6 C42 3.598(17) no 1_666
C7 C8 3.579(12) no 2_556
C7 C9 3.501(11) no 2_556
C8 C7 3.579(12) no 2_556
C9 C6 3.538(11) no 2_556
C9 C7 3.501(11) no 2_556
C10 C39 3.588(12) no 2_545
C12 C15 3.519(11) no 2_545
C15 C12 3.519(11) no 2_545
C30 C38B 3.60(5) no 1_666
C30 C38B 3.59(7) no 2_546
C38B C30 3.60(5) no 1_444
C38B C30 3.59(7) no 2_546
C39 C10 3.588(12) no 2_545
C42 C6 3.598(17) no 1_444
C1 H19A 2.6893 no .
C1 H21A 3.2663 no .
C1 H22B 3.3629 no .
C1 H39B 3.5054 no 2_555
C2 H19A 2.5911 no .
C2 H19B 3.2072 no .
C2 H21A 2.8922 no .
C3 H20A 3.2917 no .
C3 H20B 2.6559 no .
C3 H21A 2.5822 no .
C3 H23A 2.7483 no .
C3 H23B 3.3283 no .
C3 H24A 3.3817 no .
C4 H19A 3.3606 no .
C4 H19B 2.7811 no .
C4 H20B 3.0291 no .
C4 H21A 3.4220 no .
C4 H24A 2.6883 no .
C4 H24B 2.6304 no .
C5 H23A 3.3296 no .
C5 H23B 2.7118 no .
C5 H24A 3.5874 no .
C5 H24B 2.9447 no .
C6 H23B 2.9157 no .
C6 H24B 2.9580 no .
C7 H27B 2.7850 no .
C7 H28B 3.3839 no .
C8 H27A 3.2384 no .
C8 H27B 2.6014 no .
C8 H28B 3.1999 no .
C9 H28A 2.7662 no .
C9 H28B 2.7142 no .
C9 H31A 2.7812 no .
C9 H31B 2.8000 no .
C10 H27A 2.7031 no .
C10 H27B 3.3257 no .
C10 H28A 3.2584 no .
C10 H32A 2.7453 no .
C10 H32B 2.8009 no .
C11 H31A 3.2034 no .
C11 H31B 3.1891 no .
C11 H32A 2.8995 no .
C11 H32B 2.9860 no .
C12 H32A 2.6869 no .
C12 H32B 2.7386 no .
C13 H32A 3.2611 no .
C13 H32B 3.2759 no .
C13 H36B 3.1811 no .
C13 H36C 3.1081 no .
C14 H36A 3.4863 no .
C14 H36B 3.1567 no .
C14 H36C 3.0448 no .
C14 H36D 3.5006 no .
C15 H39A 2.7072 no .
C15 H39B 3.3234 no .
C15 H40A 3.2472 no .
C15 H36A 2.6296 no .
C15 H36B 2.7993 no .
C15 H36C 2.6934 no .
C15 H36D 2.6149 no .
C16 H40A 2.7232 no .
C16 H40B 2.7060 no .
C16 H36A 3.2635 no .
C16 H36D 3.2345 no .
C17 H39A 3.2444 no .
C17 H39B 2.6178 no .
C17 H40B 3.1518 no .
C18 H19A 3.4463 no 2_555
C18 H22B 3.6000 no 2_555
C18 H39B 2.7681 no .
C18 H40B 3.3348 no .
C19 H21A 2.5152 no .
C19 H21B 3.1925 no .
C19 H22B 2.8090 no .
C19 H23A 2.8283 no .
C20 H22A 2.7634 no .
C20 H22B 2.5507 no .
C20 H22C 3.2434 no .
C20 H23A 3.1677 no .
C20 H24A 3.2357 no .
C21 H19A 2.6284 no .
C21 H19B 3.2015 no .
C22 H19A 2.8358 no .
C22 H20A 2.4522 no .
C22 H20B 3.2633 no .
C22 H40B 3.3771 no 2_555
C22 H41B 3.3590 no 2_555
C22 H42B 3.4826 no 2_555
C23 H19B 3.0108 no .
C23 H20B 2.9669 no .
C23 H25A 3.2965 no .
C23 H25B 2.5826 no .
C23 H26A 2.7774 no .
C23 H26C 3.4317 no .
C24 H20B 3.0516 no .
C24 H26A 2.7386 no .
C24 H26B 3.3901 no .
C24 H26C 2.7206 no .
C25 H23A 2.6575 no .
C25 H23B 2.5966 no .
C26 H23A 3.4421 no .
C26 H23B 2.7081 no .
C26 H24A 3.3667 no .
C26 H24B 2.6956 no .
C26 H29B 3.0110 no .
C27 H29A 2.6836 no .
C27 H29B 2.7331 no .
C27 H31A 3.0002 no .
C27 H31B 3.0014 no .
C28 H30A 3.3445 no .
C28 H30B 2.7728 no .
C28 H30C 2.6759 no .
C28 H31A 3.1807 no .
C29 H26C 3.1305 no .
C29 H27A 2.7329 no .
C29 H27B 2.6801 no .
C30 H28A 2.6786 no .
C30 H28B 2.7281 no .
C31 H27A 2.7821 no .
C31 H28A 3.2095 no .
C31 H33A 2.6720 no .
C31 H33B 2.7746 no .
C32 H34A 2.7831 no .
C32 H34B 3.3630 no .
C32 H34C 2.6809 no .
C33 H31A 2.6663 no .
C33 H31B 2.7265 no .
C34 H32A 2.6743 no .
C34 H32B 2.7761 no .
C34 H37A 3.3153 no .
C34 H37C 3.1118 no .
C35 H37A 2.6191 no .
C35 H37B 3.3771 no .
C35 H37C 2.8590 no .
C35 H37D 2.3410 no .
C35 H38B 2.8491 no .
C35 H39A 2.8293 no .
C35 H40A 3.3652 no .
C36 H38A 3.2421 no .
C36 H38B 2.4548 no .
C36 H38C 2.6754 no .
C36 H38D 3.2746 no .
C36 H38E 2.9506 no .
C36 H38F 2.9550 no .
C36 H40A 3.2267 no .
C37A H34A 3.1247 no .
C37B H34A 3.0949 no .
C38A H36A 2.4987 no .
C38A H36B 3.1549 no .
C38B H36C 3.0657 no .
C38B H36D 2.7646 no .
C39 H41A 2.7042 no .
C39 H41B 2.7223 no .
C39 H36A 3.5349 no .
C39 H36D 3.4796 no .
C40 H22B 3.5340 no 2_555
C40 H42A 3.3330 no .
C40 H42B 2.6664 no .
C40 H42C 2.7381 no .
C40 H36A 3.3005 no .
C40 H36D 3.2510 no .
C41 H22B 3.4762 no 2_555
C41 H39A 2.7233 no .
C41 H39B 2.7062 no .
C42 H40A 2.6684 no .
C42 H40B 2.6869 no .
H19A H20A 2.2248 no .
H19A H20B 2.7545 no .
H19A H21A 2.7779 no .
H19A H21B 3.5533 no .
H19A H22A 3.3986 no .
H19A H22B 2.2378 no .
H19A H22C 3.5637 no .
H19B H20A 2.1987 no .
H19B H20B 2.2161 no .
H19B H21A 3.4340 no .
H19B H22B 3.5746 no .
H19B H23A 2.3872 no .
H20A H21A 2.7379 no .
H20A H21B 2.3299 no .
H20A H22A 2.4476 no .
H20A H22B 2.5281 no .
H20A H22C 3.3937 no .
H20B H21A 2.3515 no .
H20B H21B 2.0999 no .
H20B H22A 3.5158 no .
H20B H22B 3.5109 no .
H20B H23A 2.5642 no .
H20B H24A 2.3530 no .
H21A H22A 2.8960 no .
H21A H22B 2.5171 no .
H21A H22C 2.3416 no .
H21A H24A 3.5761 no .
H21B H22A 2.3483 no .
H21B H22B 2.8981 no .
H21B H22C 2.5084 no .
H21B H24A 3.5559 no .
H22A H41B 3.3235 no 2_555
H22A H42B 3.3306 no 2_555
H22B H39B 3.3333 no 2_555
H22B H40B 2.9605 no 2_555
H22B H41B 2.7810 no 2_555
H22B H42B 3.5353 no 2_555
H22C H40B 2.9203 no 2_555
H22C H41B 3.4574 no 2_555
H22C H42B 3.0272 no 2_555
H23A H24A 2.2990 no .
H23A H24B 2.8204 no .
H23A H25A 3.4775 no .
H23A H25B 2.3957 no .
H23A H26A 3.1315 no .
H23B H24A 2.8200 no .
H23B H24B 2.3424 no .
H23B H25A 3.5352 no .
H23B H25B 2.7510 no .
H23B H26A 2.1453 no .
H23B H26B 3.5635 no .
H23B H26C 3.0658 no .
H24A H25A 2.3641 no .
H24A H25B 2.5010 no .
H24A H26C 3.5514 no .
H24B H25A 2.5141 no .
H24B H25B 2.9188 no .
H24B H26A 2.9357 no .
H24B H26C 2.5063 no .
H25A H26A 2.8016 no .
H25A H26B 2.2772 no .
H25A H26C 2.3074 no .
H25B H26A 2.2935 no .
H25B H26B 2.2908 no .
H25B H26C 2.8020 no .
H26A H29B 3.2790 no .
H26B H29B 3.1198 no .
H26C H27B 3.4284 no .
H26C H28B 3.3038 no .
H26C H29B 2.2425 no .
H26C H30B 3.3194 no .
H27A H28A 2.3401 no .
H27A H28B 2.8506 no .
H27A H29A 2.5213 no .
H27A H29B 3.0596 no .
H27A H31A 2.7508 no .
H27A H31B 2.4037 no .
H27B H28A 2.8505 no .
H27B H28B 2.3837 no .
H27B H29A 2.9003 no .
H27B H29B 2.5179 no .
H28A H29A 2.3669 no .
H28A H29B 2.8385 no .
H28A H30A 3.5425 no .
H28A H30B 3.0376 no .
H28A H30C 2.4622 no .
H28A H31A 2.4982 no .
H28A H31B 3.4447 no .
H28B H29A 2.8385 no .
H28B H29B 2.3263 no .
H28B H30B 2.6208 no .
H28B H30C 2.9645 no .
H29A H30A 2.3016 no .
H29A H30B 2.8438 no .
H29A H30C 2.3952 no .
H29B H30A 2.3778 no .
H29B H30B 2.3172 no .
H29B H30C 2.8457 no .
H31A H32A 2.3671 no .
H31A H32B 2.8332 no .
H31A H33A 2.4261 no .
H31A H33B 3.0086 no .
H31B H32A 2.8339 no .
H31B H32B 2.3181 no .
H31B H33A 2.9417 no .
H31B H33B 2.6004 no .
H32A H33A 2.4204 no .
H32A H33B 2.8625 no .
H32A H34A 3.0147 no .
H32A H34B 3.5483 no .
H32A H34C 2.4490 no .
H32B H33A 2.8624 no .
H32B H33B 2.3365 no .
H32B H34A 2.6689 no .
H32B H34C 3.0168 no .
H32B H37C 3.4153 no .
H32B H36B 3.2037 no .
H32B H36C 3.2713 no .
H33A H34A 2.8307 no .
H33A H34B 2.2844 no .
H33A H34C 2.3813 no .
H33B H34A 2.3001 no .
H33B H34B 2.3638 no .
H33B H34C 2.8327 no .
H34A H37A 2.6360 no .
H34A H37B 2.8342 no .
H34A H37C 2.2027 no .
H34A H37D 3.1333 no .
H34A H38D 3.3574 no .
H34A H36B 3.3152 no .
H34A H36C 3.4595 no .
H34C H37A 3.1658 no .
H34C H37C 3.2870 no .
H37A H38A 2.0372 no .
H37A H38B 2.2242 no .
H37A H38C 2.6555 no .
H37A H36A 2.8866 no .
H37A H36B 2.5777 no .
H37B H38A 2.2062 no .
H37B H38B 2.6592 no .
H37B H38C 2.0518 no .
H37B H36A 2.5810 no .
H37B H36B 2.2869 no .
H37C H38D 2.1376 no .
H37C H38E 2.7229 no .
H37C H38F 2.2117 no .
H37C H36C 1.7970 no .
H37C H36D 2.5102 no .
H37D H38D 2.1300 no .
H37D H38E 2.2201 no .
H37D H38F 2.7221 no .
H37D H36C 2.4823 no .
H37D H36D 2.3614 no .
H38A H36A 3.4630 no .
H38B H39A 3.2887 no .
H38B H40A 3.0552 no .
H38B H41A 3.5117 no .
H38B H36A 2.4700 no .
H38B H36B 3.3878 no .
H38C H40A 3.4572 no .
H38C H36A 2.4661 no .
H38C H36B 3.3489 no .
H38E H36D 2.8524 no .
H38F H36C 3.1629 no .
H38F H36D 2.9894 no .
H39A H40A 2.3665 no .
H39A H40B 2.8617 no .
H39A H41A 2.5307 no .
H39A H41B 3.0212 no .
H39A H36A 3.4921 no .
H39A H36D 3.4225 no .
H39B H40A 2.8616 no .
H39B H40B 2.3806 no .
H39B H41A 2.9667 no .
H39B H41B 2.5318 no .
H40A H41A 2.3519 no .
H40A H41B 2.8381 no .
H40A H42A 3.5746 no .
H40A H42B 2.9034 no .
H40A H42C 2.5379 no .
H40A H36A 2.4331 no .
H40A H36D 2.3849 no .
H40B H41A 2.8382 no .
H40B H41B 2.3373 no .
H40B H42A 3.5517 no .
H40B H42B 2.4791 no .
H40B H42C 3.0412 no .
H41A H42A 2.3857 no .
H41A H42B 2.8594 no .
H41A H42C 2.3428 no .
H41B H42A 2.3305 no .
H41B H42B 2.3989 no .
H41B H42C 2.8583 no .
C43 H45A 2.7812 no .
C43 H45B 2.6496 no .
C43 H45C 2.7382 no .
C43 H45D 2.6773 no .
C44A H45A 2.5625 no 2_555
C44A H45B 2.5624 no 2_555
C45A H44A 2.5395 no 2_555
C45A H44B 2.3734 no 2_555
C45A H43A 3.3035 no .
C45A H43B 2.6210 no .
C45A H43C 2.6896 no .
C44B H45C 2.5688 no 2_555
C44B H45D 2.5687 no 2_555
C45B H44C 2.4924 no 2_555
C45B H44D 2.5623 no 2_555
C45B H43D 3.3443 no .
C45B H43E 2.6555 no .
C45B H43F 2.5649 no .
H44A H45A 2.3327 no .
H44A H45A 2.8981 no 2_555
H44A H45B 2.8725 no .
H44A H45B 2.3641 no 2_555
H44A H43A 2.3736 no .
H44A H43B 2.8484 no .
H44A H43C 2.3306 no .
H44B H45A 2.8673 no .
H44B H45A 2.1914 no 2_555
H44B H45B 2.4284 no .
H44B H45B 2.6696 no 2_555
H44B H43A 2.3223 no .
H44B H43B 2.3828 no .
H44B H43C 2.8477 no .
H44C H45C 2.9932 no .
H44C H45C 2.2900 no 2_555
H44C H45D 2.5377 no .
H44C H45D 2.7862 no 2_555
H44C H43D 2.4415 no .
H44C H43E 2.3738 no .
H44C H43F 2.8879 no .
H44D H45C 2.5004 no .
H44D H45C 2.8818 no 2_555
H44D H45D 2.9945 no .
H44D H45D 2.3642 no 2_555
H44D H43D 2.3839 no .
H44D H43E 2.8887 no .
H44D H43F 2.4306 no .
H45A H45A 3.0111 no 2_555
H45A H45B 2.5372 no 2_555
H45A H43B 3.0488 no .
H45A H43C 2.6480 no .
H45B H45B 3.0111 no 2_555
H45B H43A 3.5388 no .
H45B H43B 2.4286 no .
H45B H43C 2.9575 no .
H45C H45C 3.0118 no 2_555
H45C H45D 2.5353 no 2_555
H45C H43E 3.0592 no .
H45C H43F 2.4652 no .
H45D H45D 3.0117 no 2_555
H45D H43E 2.4933 no .
H45D H43F 2.8454 no .
S1 H27A 3.4051 no 2_556
S1 H31B 3.0697 no 2_556
S1 H33A 3.5520 no 1_565
S1 H34B 3.5870 no 1_565
S1 H42B 3.0317 no 1_666
S1 H44C 3.2200 no .
S1 H45A 3.3636 no .
S1 H43C 3.3081 no .
S2 H27B 3.2517 no 2_556
S2 H39A 3.3143 no 2_545
S3 H21B 3.4610 no 1_444
S3 H26B 3.5995 no 2_556
S3 H32A 3.1542 no 2_545
S3 H34C 3.1895 no 2_545
S3 H44A 2.9376 no 2_555
S3 H45D 3.3145 no 2_555
S3 H43E 3.2614 no 2_555
C1 H22C 3.1511 no 2_666
C1 H31A 3.5013 no 1_565
C1 H33A 2.8314 no 1_565
C2 H22C 3.2435 no 2_666
C2 H31B 3.3220 no 2_556
C2 H33A 3.1575 no 1_565
C2 H33B 3.4074 no 2_556
C3 H31B 3.2713 no 2_556
C3 H32B 3.2681 no 2_556
C3 H33B 3.1458 no 2_556
C4 H31B 3.0395 no 2_556
C4 H32B 3.0408 no 2_556
C5 H31B 2.8905 no 2_556
C5 H42B 2.9827 no 1_666
C5 H42C 3.3675 no 1_666
C6 H27A 3.4652 no 2_556
C6 H31B 3.4972 no 2_556
C6 H42B 3.3102 no 1_666
C6 H42C 3.1123 no 1_666
C7 H27B 3.4497 no 2_556
C7 H42C 3.3900 no 1_666
C8 H27B 3.4406 no 2_556
C8 H39A 3.2985 no 2_545
C9 H39A 3.3193 no 2_545
C9 H39B 3.3865 no 2_545
C10 H23B 3.3729 no 2_556
C10 H39A 3.2497 no 2_545
C10 H39B 3.2059 no 2_545
C11 H23B 3.0174 no 2_556
C11 H39A 3.2187 no 2_545
C12 H23B 2.8605 no 2_556
C12 H26A 3.1224 no 2_556
C13 H23B 3.2867 no 2_556
C13 H26A 3.0784 no 2_556
C14 H26A 3.4865 no 2_556
C14 H32A 3.5979 no 2_545
C16 H32A 3.1905 no 2_545
C17 H21B 3.0711 no 1_444
C17 H31A 3.5936 no 2_545
C17 H32A 2.8303 no 2_545
C18 H21B 3.1602 no 1_444
C18 H22C 3.5037 no 1_444
C18 H31A 3.2674 no 2_545
C18 H32A 3.1704 no 2_545
C18 H33A 3.0503 no 2_545
C19 H30C 3.3217 no 1_565
C19 H32B 3.4593 no 2_556
C19 H33B 3.0952 no 2_556
C19 H34A 3.4286 no 2_556
C20 H25A 3.4325 no 2_667
C20 H26B 3.2892 no 2_667
C20 H30C 3.4203 no 1_565
C20 H38F 3.5103 no 2_556
C21 H22C 3.4702 no 2_666
C21 H26B 3.5695 no 2_667
C21 H40B 3.4326 no 1_666
C22 H21A 3.4706 no 2_666
C22 H30C 3.5864 no 1_565
C22 H43A 3.4288 no 2_666
C22 H43C 3.1353 no 2_666
C22 H43D 3.2167 no 2_666
C22 H43E 3.2816 no 2_666
C23 H32B 2.9559 no 2_556
C23 H36B 3.5023 no 2_556
C23 H36C 3.4918 no 2_556
C24 H25B 3.5139 no 2_667
C24 H36A 3.4116 no 1_666
C24 H36D 3.4505 no 1_666
C25 H20B 3.2260 no 2_667
C25 H24A 3.5946 no 2_667
C25 H25B 3.2983 no 2_667
C25 H38F 3.1481 no 1_666
C25 H36A 3.5632 no 1_666
C26 H20B 3.5653 no 2_667
C26 H38F 3.1701 no 1_666
C26 H43A 3.5138 no 1_556
C27 H34B 3.4518 no 2_546
C28 H34B 3.4700 no 2_546
C28 H39B 3.2546 no 2_545
C28 H41B 3.5096 no 2_545
C29 H34B 3.2135 no 2_546
C29 H38D 3.5597 no 2_546
C29 H44B 3.1703 no 1_556
C29 H43A 3.4997 no 1_556
C29 H43F 3.0771 no 1_556
C30 H20A 3.5610 no 1_545
C30 H30A 3.3361 no 2_657
C30 H37B 3.5954 no 2_546
C30 H38D 3.4308 no 1_666
C30 H38D 2.7579 no 2_546
C30 H38E 3.2409 no 1_666
C30 H38F 3.5292 no 1_666
C30 H38F 3.5936 no 2_546
C30 H43F 3.5502 no 1_556
C31 H33A 3.5853 no 2_546
C31 H33B 3.5261 no 2_546
C31 H39B 3.4126 no 2_545
C32 H19B 3.4580 no 2_556
C33 H19B 3.2619 no 2_556
C33 H31A 3.5689 no 2_546
C33 H31B 3.5183 no 2_546
C33 H33A 3.2123 no 2_546
C33 H33B 3.2337 no 2_546
C34 H19B 3.3234 no 2_556
C34 H29A 2.9857 no 2_546
C36 H23A 3.5500 no 2_556
C36 H25A 3.3188 no 1_444
C37B H19B 3.5750 no 2_556
C37B H25A 3.2760 no 1_444
C38A H30B 3.1932 no 1_444
C38A H42A 2.7622 no 2_434
C38B H20A 3.5734 no 2_556
C38B H25A 3.1265 no 1_444
C38B H26C 3.5118 no 1_444
C38B H30A 2.8038 no 2_546
C38B H30B 2.6899 no 1_444
C38B H30C 3.5273 no 2_546
C39 H28A 3.5283 no 2_545
C39 H31A 3.5678 no 2_545
C41 H28B 3.4923 no 2_545
C41 H41A 3.3792 no 2_434
C41 H42C 3.5306 no 2_434
C42 H38A 3.5039 no 2_434
C42 H38B 3.0607 no 2_434
C42 H41A 3.0567 no 2_434
H19A H28A 3.2156 no 1_565
H19A H30C 2.7974 no 1_565
H19A H33B 2.8948 no 2_556
H19A H34A 3.3975 no 2_556
H19B C32 3.4580 no 2_556
H19B C33 3.2619 no 2_556
H19B C34 3.3234 no 2_556
H19B C37B 3.5750 no 2_556
H19B H30C 3.2410 no 1_565
H19B H32B 2.7762 no 2_556
H19B H33B 2.7586 no 2_556
H19B H34A 2.6033 no 2_556
H19B H37B 3.0898 no 2_556
H19B H37C 2.7072 no 2_556
H19B H38F 3.4140 no 2_556
H19B H36B 3.2616 no 2_556
H19B H36C 3.3727 no 2_556
H20A C30 3.5610 no 1_565
H20A C38B 3.5734 no 2_556
H20A H25A 3.2081 no 2_667
H20A H26B 2.8616 no 2_667
H20A H30C 2.7029 no 1_565
H20A H37B 3.3678 no 2_556
H20A H38F 2.7733 no 2_556
H20A H43A 3.4333 no 2_666
H20B C25 3.2260 no 2_667
H20B C26 3.5653 no 2_667
H20B H25A 2.7310 no 2_667
H20B H25B 2.9985 no 2_667
H20B H26B 2.9586 no 2_667
H20B H38F 3.4353 no 2_556
H21A C22 3.4706 no 2_666
H21A H22C 2.5868 no 2_666
H21A H40B 2.7841 no 1_666
H21B S3 3.4610 no 1_666
H21B C17 3.0711 no 1_666
H21B C18 3.1602 no 1_666
H21B H26B 3.0001 no 2_667
H21B H40B 3.1617 no 1_666
H21B H43A 3.5540 no 2_666
H21B H43E 3.3586 no 2_666
H22A H30C 3.3976 no 1_565
H22A C43 2.7456 no 2_666
H22A H43A 2.4954 no 2_666
H22A H43B 3.0584 no 2_666
H22A H43C 2.2857 no 2_666
H22A H43D 2.2512 no 2_666
H22A H43E 2.4498 no 2_666
H22A H43F 3.1980 no 2_666
H22B H30C 3.0066 no 1_565
H22C C1 3.1511 no 2_666
H22C C2 3.2435 no 2_666
H22C C18 3.5037 no 1_666
H22C C21 3.4702 no 2_666
H22C H21A 2.5868 no 2_666
H22C H22C 3.3126 no 2_666
H22C H43C 3.2300 no 2_666
H22C H43D 3.5684 no 2_666
H22C H43E 3.4560 no 2_666
H23A C36 3.5500 no 2_556
H23A H25A 3.3651 no 2_667
H23A H32B 2.6397 no 2_556
H23A H37C 3.3533 no 2_556
H23A H36B 2.5887 no 2_556
H23A H36C 2.5939 no 2_556
H23B C10 3.3729 no 2_556
H23B C11 3.0174 no 2_556
H23B C12 2.8605 no 2_556
H23B C13 3.2867 no 2_556
H23B H31B 3.5655 no 2_556
H23B H32B 2.7858 no 2_556
H24A C25 3.5946 no 2_667
H24A H25A 3.3936 no 2_667
H24A H25B 2.8703 no 2_667
H24A H40A 3.0913 no 1_666
H24A H40B 3.5694 no 1_666
H24A H36A 2.9361 no 1_666
H24A H36D 2.9794 no 1_666
H24B H38C 3.3986 no 1_666
H24B H40A 3.1697 no 1_666
H24B H42C 3.0221 no 1_666
H24B H36A 3.3260 no 1_666
H24B H36D 3.3426 no 1_666
H25A C20 3.4325 no 2_667
H25A C36 3.3188 no 1_666
H25A C37B 3.2760 no 1_666
H25A C38B 3.1265 no 1_666
H25A H20A 3.2081 no 2_667
H25A H20B 2.7310 no 2_667
H25A H23A 3.3651 no 2_667
H25A H24A 3.3936 no 2_667
H25A H25B 2.9823 no 2_667
H25A H37B 3.1833 no 1_666
H25A H37C 3.4697 no 1_666
H25A H38C 3.2663 no 1_666
H25A H38E 3.4111 no 1_666
H25A H38F 2.3956 no 1_666
H25A H36A 2.8400 no 1_666
H25A H36B 3.1250 no 1_666
H25A H36C 3.1140 no 1_666
H25A H36D 2.9020 no 1_666
H25B C24 3.5139 no 2_667
H25B C25 3.2983 no 2_667
H25B H20B 2.9985 no 2_667
H25B H24A 2.8703 no 2_667
H25B H25A 2.9823 no 2_667
H25B H25B 2.9730 no 2_667
H25B H36A 3.4220 no 2_556
H25B H36B 3.1476 no 2_556
H25B H36C 3.0450 no 2_556
H25B H36D 3.5022 no 2_556
H26A C12 3.1224 no 2_556
H26A C13 3.0784 no 2_556
H26A C14 3.4865 no 2_556
H26B S3 3.5995 no 2_556
H26B C20 3.2892 no 2_667
H26B C21 3.5695 no 2_667
H26B H20A 2.8616 no 2_667
H26B H20B 2.9586 no 2_667
H26B H21B 3.0001 no 2_667
H26B H38F 3.1180 no 1_666
H26B H43A 2.7861 no 1_556
H26B H43E 3.4105 no 1_556
H26B H43F 3.0803 no 1_556
H26C C38B 3.5118 no 1_666
H26C H38C 3.3615 no 1_666
H26C H38E 3.3643 no 1_666
H26C H38F 2.7827 no 1_666
H26C H43A 3.4874 no 1_556
H26C H43F 3.5197 no 1_556
H27A S1 3.4051 no 2_556
H27A C6 3.4652 no 2_556
H27A H34B 2.6493 no 2_546
H27B S2 3.2517 no 2_556
H27B C7 3.4497 no 2_556
H27B C8 3.4406 no 2_556
H28A C39 3.5283 no 2_545
H28A H19A 3.2156 no 1_545
H28A H34B 3.2750 no 2_546
H28A H39B 2.6177 no 2_545
H28A H41B 3.2606 no 2_545
H28B C41 3.4923 no 2_545
H28B H39A 3.5165 no 2_545
H28B H39B 3.0758 no 2_545
H28B H41A 3.2547 no 2_545
H28B H41B 2.8561 no 2_545
H29A C34 2.9857 no 2_546
H29A H34A 2.7935 no 2_546
H29A H34B 2.3367 no 2_546
H29A H34C 3.5308 no 2_546
H29A H38D 3.2813 no 2_546
H29A C44A 3.4578 no 1_556
H29A H44B 2.5945 no 1_556
H29A H44D 3.4745 no 1_556
H29A H45C 3.2098 no 1_556
H29A H43A 3.4016 no 1_556
H29A H43B 3.4730 no 1_556
H29A H43F 2.8387 no 1_556
H29B C43 3.5290 no 1_556
H29B C44A 3.5259 no 1_556
H29B H44B 2.8256 no 1_556
H29B H45C 3.5150 no 1_556
H29B H43A 2.9129 no 1_556
H29B H43F 2.5589 no 1_556
H30A C30 3.3361 no 2_657
H30A C38B 2.8038 no 2_546
H30A H30A 2.8473 no 2_657
H30A H30B 3.0033 no 2_657
H30A H37B 2.9645 no 2_546
H30A H37C 3.5861 no 2_546
H30A H38A 3.2147 no 2_546
H30A H38D 3.4209 no 1_666
H30A H38D 1.9211 no 2_546
H30A H38E 3.3150 no 2_546
H30A H38F 3.5553 no 1_666
H30A H38F 2.9573 no 2_546
H30A H43A 3.1618 no 1_556
H30A H43B 3.2820 no 1_556
H30A H43D 3.3868 no 1_556
H30A H43F 3.0477 no 1_556
H30B C38A 3.1932 no 1_666
H30B C38B 2.6899 no 1_666
H30B H30A 3.0033 no 2_657
H30B H37B 3.5766 no 1_666
H30B H38A 2.8134 no 1_666
H30B H38C 2.6965 no 1_666
H30B H38D 2.6211 no 1_666
H30B H38D 3.4637 no 2_546
H30B H38E 2.2660 no 1_666
H30B H38F 2.7446 no 1_666
H30B H41B 3.3742 no 2_545
H30C C19 3.3217 no 1_545
H30C C20 3.4203 no 1_545
H30C C22 3.5864 no 1_545
H30C C38B 3.5273 no 2_546
H30C H19A 2.7974 no 1_545
H30C H19B 3.2410 no 1_545
H30C H20A 2.7029 no 1_545
H30C H22A 3.3976 no 1_545
H30C H22B 3.0066 no 1_545
H30C H34A 3.5059 no 2_546
H30C H37B 3.3811 no 2_546
H30C H38D 2.8636 no 2_546
H30C H38F 3.3272 no 2_546
H31A C1 3.5013 no 1_545
H31A C17 3.5936 no 2_545
H31A C18 3.2674 no 2_545
H31A C33 3.5689 no 2_546
H31A C39 3.5678 no 2_545
H31A H33A 3.4142 no 2_546
H31A H33B 2.9374 no 2_546
H31A H34B 3.4805 no 2_546
H31A H39B 2.8042 no 2_545
H31B S1 3.0697 no 2_556
H31B C2 3.3220 no 2_556
H31B C3 3.2713 no 2_556
H31B C4 3.0395 no 2_556
H31B C5 2.8905 no 2_556
H31B C6 3.4972 no 2_556
H31B C33 3.5183 no 2_546
H31B H23B 3.5655 no 2_556
H31B H33A 2.9757 no 2_546
H31B H33B 3.2991 no 2_546
H31B H34B 3.2637 no 2_546
H32A S3 3.1542 no 2_545
H32A C14 3.5979 no 2_545
H32A C16 3.1905 no 2_545
H32A C17 2.8303 no 2_545
H32A C18 3.1704 no 2_545
H32B C3 3.2681 no 2_556
H32B C4 3.0408 no 2_556
H32B C19 3.4593 no 2_556
H32B C23 2.9559 no 2_556
H32B H19B 2.7762 no 2_556
H32B H23A 2.6397 no 2_556
H32B H23B 2.7858 no 2_556
H33A S1 3.5520 no 1_545
H33A C1 2.8314 no 1_545
H33A C2 3.1575 no 1_545
H33A C18 3.0503 no 2_545
H33A C31 3.5853 no 2_546
H33A C33 3.2123 no 2_546
H33A H31A 3.4142 no 2_546
H33A H31B 2.9757 no 2_546
H33A H33A 2.9992 no 2_546
H33A H33B 2.5648 no 2_546
H33B C2 3.4074 no 2_556
H33B C3 3.1458 no 2_556
H33B C19 3.0952 no 2_556
H33B C31 3.5261 no 2_546
H33B C33 3.2337 no 2_546
H33B H19A 2.8948 no 2_556
H33B H19B 2.7586 no 2_556
H33B H31A 2.9374 no 2_546
H33B H31B 3.2991 no 2_546
H33B H33A 2.5648 no 2_546
H33B H33B 3.0448 no 2_546
H34A C19 3.4286 no 2_556
H34A H19A 3.3975 no 2_556
H34A H19B 2.6033 no 2_556
H34A H29A 2.7935 no 2_546
H34A H30C 3.5059 no 2_546
H34A H44D 3.5485 no 2_545
H34B S1 3.5870 no 1_545
H34B C27 3.4518 no 2_546
H34B C28 3.4700 no 2_546
H34B C29 3.2135 no 2_546
H34B H27A 2.6493 no 2_546
H34B H28A 3.2750 no 2_546
H34B H29A 2.3367 no 2_546
H34B H31A 3.4805 no 2_546
H34B H31B 3.2637 no 2_546
H34B H44B 3.4781 no 2_545
H34B H45A 3.3182 no 1_545
H34C S3 3.1895 no 2_545
H34C H29A 3.5308 no 2_546
H34C H44D 3.3224 no 2_545
H34C H45A 3.3322 no 1_545
H34C H45B 3.5899 no 2_545
H34C H45D 3.0446 no 1_545
H37B C30 3.5954 no 2_546
H37B H19B 3.0898 no 2_556
H37B H20A 3.3678 no 2_556
H37B H25A 3.1833 no 1_444
H37B H30A 2.9645 no 2_546
H37B H30B 3.5766 no 1_444
H37B H30C 3.3811 no 2_546
H37C H19B 2.7072 no 2_556
H37C H23A 3.3533 no 2_556
H37C H25A 3.4697 no 1_444
H37C H30A 3.5861 no 2_546
H38A C42 3.5039 no 2_434
H38A H30A 3.2147 no 2_546
H38A H30B 2.8134 no 1_444
H38A H41B 3.3341 no 2_434
H38A H42A 2.6924 no 2_434
H38A C43 3.0367 no 2_545
H38B C42 3.0607 no 2_434
H38B H41A 3.5523 no 2_434
H38B H41B 3.5035 no 2_434
H38B H42A 2.1075 no 2_434
H38B H42C 3.5442 no 2_434
H38C H24B 3.3986 no 1_444
H38C H25A 3.2663 no 1_444
H38C H26C 3.3615 no 1_444
H38C H30B 2.6965 no 1_444
H38C H41B 3.4249 no 2_434
H38C H42A 3.1231 no 2_434
H38D C29 3.5597 no 2_546
H38D C30 3.4308 no 1_444
H38D C30 2.7579 no 2_546
H38D H29A 3.2813 no 2_546
H38D H30A 3.4209 no 1_444
H38D H30A 1.9211 no 2_546
H38D H30B 2.6211 no 1_444
H38D H30B 3.4637 no 2_546
H38D H30C 2.8636 no 2_546
H38D C43 3.5846 no 2_545
H38E C30 3.2409 no 1_444
H38E H25A 3.4111 no 1_444
H38E H26C 3.3643 no 1_444
H38E H30A 3.3150 no 2_546
H38E H30B 2.2660 no 1_444
H38E H41B 3.4703 no 2_434
H38E H42A 3.3339 no 2_434
H38F C20 3.5103 no 2_556
H38F C25 3.1481 no 1_444
H38F C26 3.1701 no 1_444
H38F C30 3.5292 no 1_444
H38F C30 3.5936 no 2_546
H38F H19B 3.4140 no 2_556
H38F H20A 2.7733 no 2_556
H38F H20B 3.4353 no 2_556
H38F H25A 2.3956 no 1_444
H38F H26B 3.1180 no 1_444
H38F H26C 2.7827 no 1_444
H38F H30A 3.5553 no 1_444
H38F H30A 2.9573 no 2_546
H38F H30B 2.7446 no 1_444
H38F H30C 3.3272 no 2_546
H39A S2 3.3143 no 2_545
H39A C8 3.2985 no 2_545
H39A C9 3.3193 no 2_545
H39A C10 3.2497 no 2_545
H39A C11 3.2187 no 2_545
H39A H28B 3.5165 no 2_545
H39B C9 3.3865 no 2_545
H39B C10 3.2059 no 2_545
H39B C28 3.2546 no 2_545
H39B C31 3.4126 no 2_545
H39B H28A 2.6177 no 2_545
H39B H28B 3.0758 no 2_545
H39B H31A 2.8042 no 2_545
H40A H24A 3.0913 no 1_444
H40A H24B 3.1697 no 1_444
H40B C21 3.4326 no 1_444
H40B H21A 2.7841 no 1_444
H40B H21B 3.1617 no 1_444
H40B H24A 3.5694 no 1_444
H41A C41 3.3792 no 2_434
H41A C42 3.0567 no 2_434
H41A H28B 3.2547 no 2_545
H41A H38B 3.5523 no 2_434
H41A H41A 2.7726 no 2_434
H41A H42A 2.9435 no 2_434
H41A H42C 2.5564 no 2_434
H41B C28 3.5096 no 2_545
H41B H28A 3.2606 no 2_545
H41B H28B 2.8561 no 2_545
H41B H30B 3.3742 no 2_545
H41B H38A 3.3341 no 2_434
H41B H38B 3.5035 no 2_434
H41B H38C 3.4249 no 2_434
H41B H38E 3.4703 no 2_434
H42A C38A 2.7622 no 2_434
H42A H38A 2.6924 no 2_434
H42A H38B 2.1075 no 2_434
H42A H38C 3.1231 no 2_434
H42A H38E 3.3339 no 2_434
H42A H41A 2.9435 no 2_434
H42A H43D 3.4699 no 1_444
H42B S1 3.0317 no 1_444
H42B C5 2.9827 no 1_444
H42B C6 3.3102 no 1_444
H42B H43C 3.5747 no 1_444
H42B H43D 3.5946 no 1_444
H42C C5 3.3675 no 1_444
H42C C6 3.1123 no 1_444
H42C C7 3.3900 no 1_444
H42C C41 3.5306 no 2_434
H42C H24B 3.0221 no 1_444
H42C H38B 3.5442 no 2_434
H42C H41A 2.5564 no 2_434
C43 H22A 2.7456 no 2_666
C43 H29B 3.5290 no 1_554
C43 H38A 3.0367 no 2_545
C43 H38D 3.5846 no 2_545
C44A H29A 3.4578 no 1_554
C44A H29B 3.5259 no 1_554
H44A S3 2.9376 no 2_555
H44B C29 3.1703 no 1_554
H44B H29A 2.5945 no 1_554
H44B H29B 2.8256 no 1_554
H44B H34B 3.4781 no 2_545
H44C S1 3.2200 no .
H44D H29A 3.4745 no 1_554
H44D H34A 3.5485 no 2_545
H44D H34C 3.3224 no 2_545
H45A S1 3.3636 no .
H45A H34B 3.3182 no 1_565
H45A H34C 3.3322 no 1_565
H45B H34C 3.5899 no 2_545
H45C H29A 3.2098 no 1_554
H45C H29B 3.5150 no 1_554
H45D S3 3.3145 no 2_555
H45D H34C 3.0446 no 1_565
H43A C22 3.4288 no 2_666
H43A C26 3.5138 no 1_554
H43A C29 3.4997 no 1_554
H43A H20A 3.4333 no 2_666
H43A H21B 3.5540 no 2_666
H43A H22A 2.4954 no 2_666
H43A H26B 2.7861 no 1_554
H43A H26C 3.4874 no 1_554
H43A H29A 3.4016 no 1_554
H43A H29B 2.9129 no 1_554
H43A H30A 3.1618 no 1_554
H43B H22A 3.0584 no 2_666
H43B H29A 3.4730 no 1_554
H43B H30A 3.2820 no 1_554
H43C S1 3.3081 no .
H43C C22 3.1353 no 2_666
H43C H22A 2.2857 no 2_666
H43C H22C 3.2300 no 2_666
H43C H42B 3.5747 no 1_666
H43D C22 3.2167 no 2_666
H43D H22A 2.2512 no 2_666
H43D H22C 3.5684 no 2_666
H43D H30A 3.3868 no 1_554
H43D H42A 3.4699 no 1_666
H43D H42B 3.5946 no 1_666
H43E S3 3.2614 no 2_555
H43E C22 3.2816 no 2_666
H43E H21B 3.3586 no 2_666
H43E H22A 2.4498 no 2_666
H43E H22C 3.4560 no 2_666
H43E H26B 3.4105 no 1_554
H43F C29 3.0771 no 1_554
H43F C30 3.5502 no 1_554
H43F H22A 3.1980 no 2_666
H43F H26B 3.0803 no 1_554
H43F H26C 3.5197 no 1_554
H43F H29A 2.8387 no 1_554
H43F H29B 2.5589 no 1_554
H43F H30A 3.0477 no 1_554
H36A C24 3.4116 no 1_444
H36A C25 3.5632 no 1_444
H36A H24A 2.9361 no 1_444
H36A H24B 3.3260 no 1_444
H36A H25A 2.8400 no 1_444
H36A H25B 3.4220 no 2_556
H36B C23 3.5023 no 2_556
H36B H19B 3.2616 no 2_556
H36B H23A 2.5887 no 2_556
H36B H25A 3.1250 no 1_444
H36B H25B 3.1476 no 2_556
H36C C23 3.4918 no 2_556
H36C H19B 3.3727 no 2_556
H36C H23A 2.5939 no 2_556
H36C H25A 3.1140 no 1_444
H36C H25B 3.0450 no 2_556
H36D C24 3.4505 no 1_444
H36D H24A 2.9794 no 1_444
H36D H24B 3.3426 no 1_444
H36D H25A 2.9020 no 1_444
H36D H25B 3.5022 no 2_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 S1 C5 C4 4.0(6) no . .
C2 S1 C5 C6 -179.1(6) no . .
C5 S1 C2 C1 -177.9(7) no . .
C5 S1 C2 C3 -4.6(6) no . .
C8 S2 C11 C10 -0.6(5) no . .
C8 S2 C11 C12 178.1(5) no . .
C11 S2 C8 C7 179.6(5) no . .
C11 S2 C8 C9 -1.1(5) no . .
C14 S3 C17 C16 0.2(6) no . .
C14 S3 C17 C18 -176.7(6) no . .
C17 S3 C14 C13 178.5(6) no . .
C17 S3 C14 C15 -0.4(6) no . .
S1 C2 C3 C4 4.1(11) no . .
S1 C2 C3 C19 -174.5(6) no . .
C1 C2 C3 C4 176.3(9) no . .
C1 C2 C3 C19 -2.3(16) no . .
C2 C3 C4 C5 -1.0(12) no . .
C2 C3 C4 C23 -177.5(8) no . .
C2 C3 C19 C20 -106.5(11) no . .
C4 C3 C19 C20 75.1(14) no . .
C19 C3 C4 C5 177.5(9) no . .
C19 C3 C4 C23 1.0(16) no . .
C3 C4 C5 S1 -2.5(11) no . .
C3 C4 C5 C6 -178.7(8) no . .
C3 C4 C23 C24 -104.2(11) no . .
C5 C4 C23 C24 79.6(11) no . .
C23 C4 C5 S1 174.3(7) no . .
C23 C4 C5 C6 -2.0(15) no . .
S2 C8 C9 C10 2.5(8) no . .
S2 C8 C9 C27 -177.3(5) no . .
C7 C8 C9 C10 -178.4(7) no . .
C7 C8 C9 C27 1.8(13) no . .
C8 C9 C10 C11 -2.9(9) no . .
C8 C9 C10 C31 177.0(6) no . .
C8 C9 C27 C28 -92.4(9) no . .
C10 C9 C27 C28 87.8(9) no . .
C27 C9 C10 C11 176.9(7) no . .
C27 C9 C10 C31 -3.2(12) no . .
C9 C10 C11 S2 2.0(9) no . .
C9 C10 C11 C12 -176.3(7) no . .
C9 C10 C31 C32 -178.4(6) no . .
C11 C10 C31 C32 1.4(12) no . .
C31 C10 C11 S2 -177.9(7) no . .
C31 C10 C11 C12 3.8(14) no . .
S3 C14 C15 C16 0.5(9) no . .
S3 C14 C15 C35 179.4(5) no . .
C13 C14 C15 C16 -178.1(8) no . .
C13 C14 C15 C35 0.8(14) no . .
C14 C15 C16 C17 -0.4(10) no . .
C14 C15 C16 C39 -179.9(7) no . .
C14 C15 C35 C36 83.6(8) no . .
C16 C15 C35 C36 -97.6(9) no . .
C35 C15 C16 C17 -179.2(7) no . .
C35 C15 C16 C39 1.2(12) no . .
C15 C16 C17 S3 0.1(9) no . .
C15 C16 C17 C18 176.4(7) no . .
C15 C16 C39 C40 90.0(9) no . .
C17 C16 C39 C40 -89.5(10) no . .
C39 C16 C17 S3 179.7(6) no . .
C39 C16 C17 C18 -4.0(14) no . .
C3 C19 C20 C21 59.8(19) no . .
C19 C20 C21 C22 79.3(14) no . .
C4 C23 C24 C25 -176.2(7) no . .
C23 C24 C25 C26 72.6(12) no . .
C9 C27 C28 C29 176.2(7) no . .
C27 C28 C29 C30 176.5(8) no . .
C10 C31 C32 C33 175.8(6) no . .
C31 C32 C33 C34 -172.7(7) no . .
C15 C35 C36 C37A 168.1(6) no . .
C15 C35 C36 C37B 174.6(7) no . .
C35 C36 C37A C38A -87(3) no . .
C35 C36 C37B C38B -138(11) no . .
C16 C39 C40 C41 178.8(8) no . .
C39 C40 C41 C42 178.7(9) no . .
C44A C43 C44B C45B -6.6 no . .
C44B C43 C44A C45A 16.6 no . .
C43 C44A C45A C45A -171.0 no . 2_555
C44A C45A C45A C44A 180.0 no 2_555 2_555
C43 C44B C45B C45B -176.1 no . 2_555
C44B C45B C45B C44B 180.0 no 2_555 2_555
