#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214231.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_7214231
loop_
_publ_author_name
'Yamada, Manabu'
'Kanazawa, Ryo'
'Hamada, Fumio'
_publ_section_title
;
 Halogen--halogen interactions and halogen bonding in thiacalixarene
 systems
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2605
_journal_paper_doi               10.1039/c3ce42535e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C42 H48 I4 O5 S4'
_chemical_formula_sum            'C42 H48 I4 O5 S4'
_chemical_formula_weight         1268.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.4043(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.4313(9)
_cell_length_b                   14.2656(5)
_cell_length_c                   17.8550(6)
_cell_measurement_reflns_used    32820
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     4690.5(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44777
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2464.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10723
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0366P)²+8.1357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                8700
_reflns_number_total             10723
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3ce42535e2.cif
_cod_data_source_block           TC4A-I-Bu
_cod_original_cell_volume        4690.5(4)
_cod_database_code               7214231
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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
I1 I 0.924314(15) 0.612259(16) 0.795188(13) 0.03110(7) Uani 1.0 4 d .
I2 I 0.895890(15) 1.266224(17) 0.450833(15) 0.03465(7) Uani 1.0 4 d .
I3 I 0.556195(18) 0.614922(19) 0.451560(19) 0.04916(9) Uani 1.0 4 d .
I4 I 0.614854(19) 1.28935(2) 0.770032(19) 0.05113(9) Uani 1.0 4 d .
S1 S 0.74744(5) 0.93319(6) 0.83251(4) 0.02416(18) Uani 1.0 4 d .
S2 S 0.95990(5) 0.93575(6) 0.61783(4) 0.02152(17) Uani 1.0 4 d .
S3 S 0.74194(5) 0.92300(6) 0.39454(4) 0.02569(18) Uani 1.0 4 d .
S4 S 0.53220(5) 0.96246(7) 0.60759(5) 0.02878(19) Uani 1.0 4 d .
O1 O 0.82288(13) 1.01206(15) 0.69226(12) 0.0214(5) Uani 1.0 4 d .
O2 O 0.82812(13) 0.84985(16) 0.53032(12) 0.0223(5) Uani 1.0 4 d .
O3 O 0.67166(13) 1.01714(16) 0.52970(12) 0.0222(5) Uani 1.0 4 d .
O4 O 0.66141(13) 0.86670(16) 0.69547(13) 0.0237(5) Uani 1.0 4 d .
O5 O 0.9320(5) 1.0391(5) 0.9152(4) 0.066(3) Uani 0.5000 4 d .
O6 O 1.0111(4) 0.9720(5) 0.9968(5) 0.0369(16) Uani 0.5000 4 d .
C1 C 0.88973(19) 0.7464(3) 0.76155(18) 0.0223(7) Uani 1.0 4 d .
C2 C 0.92558(18) 0.7916(3) 0.70502(18) 0.0209(7) Uani 1.0 4 d .
C3 C 0.90377(18) 0.8806(3) 0.68278(16) 0.0189(7) Uani 1.0 4 d .
C4 C 0.84610(18) 0.9257(3) 0.71702(17) 0.0187(7) Uani 1.0 4 d .
C5 C 0.81109(18) 0.8796(3) 0.77433(17) 0.0194(7) Uani 1.0 4 d .
C6 C 0.83234(19) 0.7890(3) 0.79612(18) 0.0218(7) Uani 1.0 4 d .
C7 C 0.87618(19) 1.1245(3) 0.47272(18) 0.0228(7) Uani 1.0 4 d .
C8 C 0.91636(19) 1.0816(3) 0.53030(18) 0.0224(7) Uani 1.0 4 d .
C9 C 0.90121(18) 0.9890(3) 0.54950(17) 0.0200(7) Uani 1.0 4 d .
C10 C 0.84568(18) 0.9396(3) 0.51083(17) 0.0205(7) Uani 1.0 4 d .
C11 C 0.80623(19) 0.9844(3) 0.45282(17) 0.0222(7) Uani 1.0 4 d .
C12 C 0.82171(19) 1.0765(3) 0.43356(18) 0.0240(7) Uani 1.0 4 d .
C13 C 0.5922(2) 0.7525(3) 0.4748(2) 0.0304(8) Uani 1.0 4 d .
C14 C 0.5590(2) 0.8046(3) 0.5298(2) 0.0272(8) Uani 1.0 4 d .
C15 C 0.58411(19) 0.8948(3) 0.54608(18) 0.0235(7) Uani 1.0 4 d .
C16 C 0.64339(18) 0.9320(3) 0.50923(17) 0.0210(7) Uani 1.0 4 d .
C17 C 0.67565(19) 0.8784(3) 0.45405(18) 0.0220(7) Uani 1.0 4 d .
C18 C 0.6501(2) 0.7879(3) 0.4372(2) 0.0271(8) Uani 1.0 4 d .
C19 C 0.6270(2) 1.1458(3) 0.7497(2) 0.0302(8) Uani 1.0 4 d .
C20 C 0.5854(2) 1.1052(3) 0.6917(2) 0.0287(8) Uani 1.0 4 d .
C21 C 0.59507(19) 1.0107(3) 0.67487(18) 0.0250(8) Uani 1.0 4 d .
C22 C 0.64746(18) 0.9575(3) 0.71448(18) 0.0227(7) Uani 1.0 4 d .
C23 C 0.68799(19) 0.9996(3) 0.77276(17) 0.0224(7) Uani 1.0 4 d .
C24 C 0.6778(2) 1.0933(3) 0.7908(2) 0.0287(8) Uani 1.0 4 d .
C25 C 0.8566(3) 1.0911(3) 0.7298(2) 0.0302(8) Uani 1.0 4 d .
C26 C 0.8287(3) 1.1790(3) 0.6917(2) 0.0313(8) Uani 1.0 4 d .
C27A C 0.8744(6) 1.2659(10) 0.7183(9) 0.052(3) Uani 0.5532 4 d .
C27B C 0.8467(8) 1.2668(13) 0.7330(11) 0.052(3) Uani 0.4468 4 d .
C28A C 0.8429(6) 1.3576(10) 0.6891(9) 0.052(3) Uani 0.5532 4 d .
C28B C 0.8148(8) 1.3553(14) 0.6945(12) 0.052(3) Uani 0.4468 4 d .
C29 C 0.8738(3) 0.7770(3) 0.5000(2) 0.0293(8) Uani 1.0 4 d .
C30 C 0.8327(3) 0.6853(3) 0.5035(2) 0.0331(9) Uani 1.0 4 d .
C31 C 0.8193(3) 0.6524(3) 0.5813(3) 0.0400(10) Uani 1.0 4 d .
C32 C 0.7738(3) 0.5634(3) 0.5813(3) 0.0526(13) Uani 1.0 4 d .
C33 C 0.6384(3) 1.0976(3) 0.4931(3) 0.0306(8) Uani 1.0 4 d .
C34 C 0.6749(2) 1.1845(3) 0.5253(2) 0.0302(8) Uani 1.0 4 d .
C35A C 0.6333(7) 1.2734(8) 0.5087(9) 0.049(3) Uani 0.5105 4 d .
C35B C 0.6520(8) 1.2716(9) 0.4828(9) 0.049(3) Uani 0.4895 4 d .
C36A C 0.6811(13) 1.3601(13) 0.5318(14) 0.049(3) Uani 0.5105 4 d .
C36B C 0.6758(14) 1.3633(13) 0.5146(15) 0.049(3) Uani 0.4895 4 d .
C37 C 0.6132(2) 0.7983(3) 0.7260(2) 0.0319(9) Uani 1.0 4 d .
C38 C 0.6403(3) 0.7024(3) 0.7066(3) 0.0368(9) Uani 1.0 4 d .
C39A C 0.5840(5) 0.6315(4) 0.7311(5) 0.0490(11) Uani 0.8011 4 d .
C39B C 0.6017(19) 0.6059(19) 0.729(2) 0.0490(11) Uani 0.1989 4 d .
C40A C 0.6039(4) 0.5325(4) 0.7096(4) 0.0490(11) Uani 0.8011 4 d .
C40B C 0.5509(14) 0.5796(16) 0.6718(14) 0.0490(11) Uani 0.1989 4 d .
C41 C 1.0022(6) 0.9164(7) 0.8725(5) 0.043(2) Uani 0.5000 4 d .
C42 C 0.9791(7) 0.9830(7) 0.9270(7) 0.035(2) Uani 0.5000 4 d .
C43 C 0.9896(7) 1.0368(8) 1.0492(8) 0.046(3) Uani 0.5000 4 d .
C44 C 1.0301(6) 1.0129(8) 1.1226(6) 0.049(3) Uani 0.5000 4 d .
H2 H 0.9648 0.7617 0.6817 0.0250 Uiso 1.0 4 calc R
H6 H 0.8077 0.7570 0.8342 0.0261 Uiso 1.0 4 calc R
H8 H 0.9540 1.1149 0.5566 0.0269 Uiso 1.0 4 calc R
H12 H 0.7949 1.1063 0.3937 0.0288 Uiso 1.0 4 calc R
H14 H 0.5198 0.7790 0.5559 0.0326 Uiso 1.0 4 calc R
H18 H 0.6725 0.7513 0.4002 0.0325 Uiso 1.0 4 calc R
H20 H 0.5506 1.1415 0.6637 0.0345 Uiso 1.0 4 calc R
H24 H 0.7055 1.1212 0.8310 0.0345 Uiso 1.0 4 calc R
H25A H 0.9101 1.0873 0.7268 0.0362 Uiso 1.0 4 calc R
H25B H 0.8446 1.0915 0.7833 0.0362 Uiso 1.0 4 calc R
H26A H 0.7772 1.1888 0.7036 0.0376 Uiso 1.0 4 calc R
H26B H 0.8311 1.1720 0.6367 0.0376 Uiso 1.0 4 calc R
H27A H 0.8772 1.2676 0.7738 0.0628 Uiso 0.5532 4 calc R
H27B H 0.9245 1.2591 0.7010 0.0628 Uiso 0.5532 4 calc R
H27C H 0.9002 1.2731 0.7380 0.0628 Uiso 0.4468 4 calc R
H27D H 0.8282 1.2623 0.7841 0.0628 Uiso 0.4468 4 calc R
H29A H 0.9202 0.7726 0.5299 0.0352 Uiso 1.0 4 calc R
H29B H 0.8848 0.7918 0.4475 0.0352 Uiso 1.0 4 calc R
H30A H 0.7854 0.6926 0.4758 0.0397 Uiso 1.0 4 calc R
H30B H 0.8605 0.6365 0.4777 0.0397 Uiso 1.0 4 calc R
H31A H 0.7939 0.7024 0.6085 0.0480 Uiso 1.0 4 calc R
H31B H 0.8664 0.6405 0.6083 0.0480 Uiso 1.0 4 calc R
H33A H 0.5857 1.0991 0.5021 0.0368 Uiso 1.0 4 calc R
H33B H 0.6447 1.0944 0.4384 0.0368 Uiso 1.0 4 calc R
H34A H 0.6812 1.1771 0.5804 0.0363 Uiso 1.0 4 calc R
H34B H 0.7238 1.1901 0.5048 0.0363 Uiso 1.0 4 calc R
H35A H 0.5882 1.2738 0.5369 0.0589 Uiso 0.5105 4 calc R
H35B H 0.6197 1.2766 0.4545 0.0589 Uiso 0.5105 4 calc R
H35C H 0.6704 1.2667 0.4316 0.0589 Uiso 0.4895 4 calc R
H35D H 0.5983 1.2720 0.4777 0.0589 Uiso 0.4895 4 calc R
H37A H 0.5633 0.8074 0.7047 0.0382 Uiso 1.0 4 calc R
H37B H 0.6124 0.8054 0.7812 0.0382 Uiso 1.0 4 calc R
H38A H 0.6877 0.6902 0.7329 0.0442 Uiso 1.0 4 calc R
H38B H 0.6465 0.6975 0.6519 0.0442 Uiso 1.0 4 calc R
H39A H 0.5800 0.6352 0.7862 0.0588 Uiso 0.8011 4 calc R
H39B H 0.5360 0.6476 0.7075 0.0588 Uiso 0.8011 4 calc R
H39C H 0.6387 0.5561 0.7363 0.0588 Uiso 0.1989 4 calc R
H39D H 0.5769 0.6141 0.7766 0.0588 Uiso 0.1989 4 calc R
H28A H 0.8750 1.4094 0.7047 0.0628 Uiso 0.5532 4 calc R
H28B H 0.7949 1.3673 0.7094 0.0628 Uiso 0.5532 4 calc R
H28C H 0.8383 1.3556 0.6342 0.0628 Uiso 0.5532 4 calc R
H28D H 0.8297 1.4109 0.7235 0.0628 Uiso 0.4468 4 calc R
H28E H 0.7617 1.3511 0.6917 0.0628 Uiso 0.4468 4 calc R
H28F H 0.8328 1.3602 0.6437 0.0628 Uiso 0.4468 4 calc R
H32A H 0.7661 0.5442 0.6330 0.0631 Uiso 1.0 4 calc R
H32B H 0.7992 0.5134 0.5554 0.0631 Uiso 1.0 4 calc R
H32C H 0.7268 0.5752 0.5553 0.0631 Uiso 1.0 4 calc R
H36A H 0.6538 1.4178 0.5210 0.0589 Uiso 0.5105 4 calc R
H36B H 0.7254 1.3599 0.5033 0.0589 Uiso 0.5105 4 calc R
H36C H 0.6941 1.3570 0.5855 0.0589 Uiso 0.5105 4 calc R
H36D H 0.6593 1.4139 0.4808 0.0589 Uiso 0.4895 4 calc R
H36E H 0.7289 1.3646 0.5202 0.0589 Uiso 0.4895 4 calc R
H36F H 0.6550 1.3721 0.5637 0.0589 Uiso 0.4895 4 calc R
H40A H 0.5664 0.4891 0.7258 0.0588 Uiso 0.8011 4 calc R
H40B H 0.6507 0.5157 0.7340 0.0588 Uiso 0.8011 4 calc R
H40C H 0.6073 0.5285 0.6551 0.0588 Uiso 0.8011 4 calc R
H40D H 0.5255 0.5228 0.6868 0.0588 Uiso 0.1989 4 calc R
H40E H 0.5762 0.5675 0.6256 0.0588 Uiso 0.1989 4 calc R
H40F H 0.5157 0.6304 0.6632 0.0588 Uiso 0.1989 4 calc R
H41A H 0.9694 0.9191 0.8279 0.0521 Uiso 0.5000 4 calc R
H41B H 1.0013 0.8532 0.8939 0.0521 Uiso 0.5000 4 calc R
H41C H 1.0517 0.9315 0.8584 0.0521 Uiso 0.5000 4 calc R
H43A H 0.9882 1.1053 1.0579 0.0557 Uiso 0.5000 4 calc R
H43B H 0.9442 1.0105 1.0682 0.0557 Uiso 0.5000 4 calc R
H44A H 1.0011 1.0324 1.1646 0.0589 Uiso 0.5000 4 calc R
H44B H 1.0768 1.0457 1.1252 0.0589 Uiso 0.5000 4 calc R
H44C H 1.0385 0.9451 1.1252 0.0589 Uiso 0.5000 4 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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.474 1.812
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
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
C5 S1 C23 106.59(15) yes . .
C3 S2 C9 106.59(16) yes . .
C11 S3 C17 106.61(16) yes . .
C15 S4 C21 106.07(17) yes . .
C4 O1 C25 115.5(3) yes . .
C10 O2 C29 115.2(3) yes . .
C16 O3 C33 115.9(3) yes . .
C22 O4 C37 115.0(3) yes . .
C42 O5 C44 43.2(8) yes . 3_777
C42 O6 C42 143.7(8) yes . 3_777
C42 O6 C43 114.6(9) yes . .
C42 O6 C43 29.9(7) yes 3_777 .
I1 C1 C2 118.9(3) yes . .
I1 C1 C6 120.0(3) yes . .
C2 C1 C6 121.0(3) yes . .
C1 C2 C3 119.5(3) yes . .
S2 C3 C2 115.1(3) yes . .
S2 C3 C4 123.7(3) yes . .
C2 C3 C4 120.7(3) yes . .
O1 C4 C3 120.2(3) yes . .
O1 C4 C5 120.8(3) yes . .
C3 C4 C5 119.0(3) yes . .
S1 C5 C4 124.3(3) yes . .
S1 C5 C6 114.8(3) yes . .
C4 C5 C6 120.4(3) yes . .
C1 C6 C5 119.3(3) yes . .
I2 C7 C8 118.3(3) yes . .
I2 C7 C12 120.8(3) yes . .
C8 C7 C12 120.8(3) yes . .
C7 C8 C9 119.7(3) yes . .
S2 C9 C8 116.9(3) yes . .
S2 C9 C10 122.5(3) yes . .
C8 C9 C10 120.3(3) yes . .
O2 C10 C9 121.4(3) yes . .
O2 C10 C11 119.7(3) yes . .
C9 C10 C11 118.9(3) yes . .
S3 C11 C10 121.6(3) yes . .
S3 C11 C12 117.4(3) yes . .
C10 C11 C12 120.7(3) yes . .
C7 C12 C11 119.7(3) yes . .
I3 C13 C14 119.5(3) yes . .
I3 C13 C18 119.2(3) yes . .
C14 C13 C18 121.2(4) yes . .
C13 C14 C15 119.2(4) yes . .
S4 C15 C14 116.7(3) yes . .
S4 C15 C16 122.4(3) yes . .
C14 C15 C16 120.6(4) yes . .
O3 C16 C15 120.4(3) yes . .
O3 C16 C17 120.4(3) yes . .
C15 C16 C17 119.1(3) yes . .
S3 C17 C16 123.4(3) yes . .
S3 C17 C18 115.8(3) yes . .
C16 C17 C18 120.3(4) yes . .
C13 C18 C17 119.5(4) yes . .
I4 C19 C20 118.5(3) yes . .
I4 C19 C24 120.8(3) yes . .
C20 C19 C24 120.6(4) yes . .
C19 C20 C21 119.5(4) yes . .
S4 C21 C20 115.8(3) yes . .
S4 C21 C22 123.4(3) yes . .
C20 C21 C22 120.5(4) yes . .
O4 C22 C21 121.5(3) yes . .
O4 C22 C23 119.6(3) yes . .
C21 C22 C23 118.8(4) yes . .
S1 C23 C22 121.2(3) yes . .
S1 C23 C24 117.5(3) yes . .
C22 C23 C24 121.0(4) yes . .
C19 C24 C23 119.5(4) yes . .
O1 C25 C26 108.0(3) yes . .
C25 C26 C27A 110.7(6) yes . .
C25 C26 C27B 114.4(8) yes . .
C26 C27A C28A 112.7(9) yes . .
C26 C27B C28B 113.3(14) yes . .
O2 C29 C30 107.7(3) yes . .
C29 C30 C31 114.3(4) yes . .
C30 C31 C32 111.9(4) yes . .
O3 C33 C34 107.8(3) yes . .
C33 C34 C35A 113.6(6) yes . .
C33 C34 C35B 111.9(6) yes . .
C34 C35A C36A 109.8(12) yes . .
C34 C35B C36B 117.5(14) yes . .
O4 C37 C38 108.3(3) yes . .
C37 C38 C39A 107.5(4) yes . .
C37 C38 C39B 124.6(13) yes . .
C38 C39A C40A 111.8(6) yes . .
C38 C39B C40B 110(3) yes . .
C42 C41 C43 29.0(7) yes . 3_777
C42 C41 C44 38.5(8) yes . 3_777
C43 C41 C44 66.0(8) yes 3_777 3_777
O5 C42 O6 121.4(10) yes . .
O5 C42 O6 86.2(8) yes . 3_777
O5 C42 C41 123.9(10) yes . .
O6 C42 O6 36.3(5) yes . 3_777
O6 C42 C41 114.5(9) yes . .
O6 C42 C41 149.8(10) yes 3_777 .
O6 C43 C41 151.3(11) yes . 3_777
O6 C43 C44 106.8(9) yes . .
C41 C43 C44 45.1(7) yes 3_777 .
O5 C44 C41 148.6(11) yes 3_777 3_777
O5 C44 C43 86.2(9) yes 3_777 .
C41 C44 C43 68.9(8) yes 3_777 .
C42 O5 H44C 81.769 no . 3_777
C44 O5 H44C 51.208 no 3_777 3_777
C1 C2 H2 120.231 no . .
C3 C2 H2 120.234 no . .
C1 C6 H6 120.325 no . .
C5 C6 H6 120.343 no . .
C7 C8 H8 120.177 no . .
C9 C8 H8 120.167 no . .
C7 C12 H12 120.153 no . .
C11 C12 H12 120.155 no . .
C13 C14 H14 120.385 no . .
C15 C14 H14 120.388 no . .
C13 C18 H18 120.253 no . .
C17 C18 H18 120.280 no . .
C19 C20 H20 120.241 no . .
C21 C20 H20 120.241 no . .
C19 C24 H24 120.251 no . .
C23 C24 H24 120.271 no . .
O1 C25 H25A 110.107 no . .
O1 C25 H25B 110.100 no . .
C26 C25 H25A 110.108 no . .
C26 C25 H25B 110.101 no . .
H25A C25 H25B 108.431 no . .
C25 C26 H26A 109.507 no . .
C25 C26 H26B 109.504 no . .
C27A C26 H26A 109.496 no . .
C27A C26 H26B 109.504 no . .
C27B C26 H26A 88.433 no . .
C27B C26 H26B 123.980 no . .
H26A C26 H26B 108.078 no . .
C26 C27A H27A 109.051 no . .
C26 C27A H27B 109.041 no . .
C28A C27A H27A 109.054 no . .
C28A C27A H27B 109.049 no . .
H27A C27A H27B 107.816 no . .
C26 C27B H27C 108.914 no . .
C26 C27B H27D 108.902 no . .
C28B C27B H27C 108.911 no . .
C28B C27B H27D 108.906 no . .
H27C C27B H27D 107.738 no . .
C27A C28A H28A 109.470 no . .
C27A C28A H28B 109.472 no . .
C27A C28A H28C 109.480 no . .
H28A C28A H28B 109.460 no . .
H28A C28A H28C 109.475 no . .
H28B C28A H28C 109.471 no . .
C27B C28B H28D 109.477 no . .
C27B C28B H28E 109.466 no . .
C27B C28B H28F 109.468 no . .
H28D C28B H28E 109.471 no . .
H28D C28B H28F 109.472 no . .
H28E C28B H28F 109.473 no . .
O2 C29 H29A 110.170 no . .
O2 C29 H29B 110.171 no . .
C30 C29 H29A 110.174 no . .
C30 C29 H29B 110.168 no . .
H29A C29 H29B 108.465 no . .
C29 C30 H30A 108.683 no . .
C29 C30 H30B 108.677 no . .
C31 C30 H30A 108.688 no . .
C31 C30 H30B 108.688 no . .
H30A C30 H30B 107.609 no . .
C30 C31 H31A 109.223 no . .
C30 C31 H31B 109.221 no . .
C32 C31 H31A 109.242 no . .
C32 C31 H31B 109.223 no . .
H31A C31 H31B 107.920 no . .
C31 C32 H32A 109.459 no . .
C31 C32 H32B 109.483 no . .
C31 C32 H32C 109.469 no . .
H32A C32 H32B 109.469 no . .
H32A C32 H32C 109.475 no . .
H32B C32 H32C 109.472 no . .
O3 C33 H33A 110.155 no . .
O3 C33 H33B 110.140 no . .
C34 C33 H33A 110.147 no . .
C34 C33 H33B 110.138 no . .
H33A C33 H33B 108.459 no . .
C33 C34 H34A 108.837 no . .
C33 C34 H34B 108.848 no . .
C35A C34 H34A 108.829 no . .
C35A C34 H34B 108.844 no . .
C35B C34 H34A 127.317 no . .
C35B C34 H34B 89.231 no . .
H34A C34 H34B 107.691 no . .
C34 C35A H35A 109.720 no . .
C34 C35A H35B 109.710 no . .
C36A C35A H35A 109.711 no . .
C36A C35A H35B 109.712 no . .
H35A C35A H35B 108.191 no . .
C34 C35B H35C 107.918 no . .
C34 C35B H35D 107.924 no . .
C36B C35B H35C 107.937 no . .
C36B C35B H35D 107.930 no . .
H35C C35B H35D 107.194 no . .
C35A C36A H36A 109.473 no . .
C35A C36A H36B 109.465 no . .
C35A C36A H36C 109.472 no . .
H36A C36A H36B 109.479 no . .
H36A C36A H36C 109.475 no . .
H36B C36A H36C 109.463 no . .
C35B C36B H36D 109.472 no . .
C35B C36B H36E 109.466 no . .
C35B C36B H36F 109.472 no . .
H36D C36B H36E 109.470 no . .
H36D C36B H36F 109.471 no . .
H36E C36B H36F 109.476 no . .
O4 C37 H37A 110.041 no . .
O4 C37 H37B 110.032 no . .
C38 C37 H37A 110.052 no . .
C38 C37 H37B 110.045 no . .
H37A C37 H37B 108.400 no . .
C37 C38 H38A 110.207 no . .
C37 C38 H38B 110.206 no . .
C39A C38 H38A 110.202 no . .
C39A C38 H38B 110.206 no . .
C39B C38 H38A 97.045 no . .
C39B C38 H38B 104.865 no . .
H38A C38 H38B 108.496 no . .
C38 C39A H39A 109.267 no . .
C38 C39A H39B 109.263 no . .
C40A C39A H39A 109.257 no . .
C40A C39A H39B 109.268 no . .
H39A C39A H39B 107.932 no . .
C38 C39B H39C 109.752 no . .
C38 C39B H39D 109.757 no . .
C40B C39B H39C 109.754 no . .
C40B C39B H39D 109.746 no . .
H39C C39B H39D 108.221 no . .
C39A C40A H40A 109.468 no . .
C39A C40A H40B 109.473 no . .
C39A C40A H40C 109.461 no . .
H40A C40A H40B 109.474 no . .
H40A C40A H40C 109.476 no . .
H40B C40A H40C 109.476 no . .
C39B C40B H40D 109.470 no . .
C39B C40B H40E 109.474 no . .
C39B C40B H40F 109.469 no . .
H40D C40B H40E 109.468 no . .
H40D C40B H40F 109.478 no . .
H40E C40B H40F 109.469 no . .
C42 C41 H41A 109.468 no . .
C42 C41 H41B 109.470 no . .
C42 C41 H41C 109.467 no . .
C42 C41 H43A 62.374 no . 3_777
C42 C41 H44A 87.336 no . 3_777
C43 C41 H41A 138.413 no 3_777 .
C43 C41 H41B 92.717 no 3_777 .
C43 C41 H41C 94.551 no 3_777 .
C43 C41 H43A 39.466 no 3_777 3_777
C43 C41 H44A 106.665 no 3_777 3_777
C44 C41 H41A 74.326 no 3_777 .
C44 C41 H41B 137.961 no 3_777 .
C44 C41 H41C 108.059 no 3_777 .
C44 C41 H43A 100.511 no 3_777 3_777
C44 C41 H44A 52.992 no 3_777 3_777
H41A C41 H41B 109.473 no . .
H41A C41 H41C 109.473 no . .
H41A C41 H43A 148.139 no . 3_777
H41A C41 H44A 53.617 no . 3_777
H41B C41 H41C 109.477 no . .
H41B C41 H43A 53.527 no . 3_777
H41B C41 H44A 160.428 no . 3_777
H41C C41 H43A 102.051 no . 3_777
H41C C41 H44A 72.384 no . 3_777
H43A C41 H44A 146.009 no 3_777 3_777
O6 C43 H43A 140.681 no . .
O6 C43 H43B 104.370 no . .
C41 C43 H43A 55.687 no 3_777 .
C41 C43 H43B 84.679 no 3_777 .
C44 C43 H43A 95.848 no . .
C44 C43 H43B 90.721 no . .
H43A C43 H43B 107.067 no . .
O5 C44 H44A 157.775 no 3_777 .
O5 C44 H44B 78.286 no 3_777 .
O5 C44 H44C 48.977 no 3_777 .
C41 C44 H44A 53.512 no 3_777 .
C41 C44 H44B 91.850 no 3_777 .
C41 C44 H44C 157.181 no 3_777 .
C43 C44 H44A 109.464 no . .
C43 C44 H44B 109.467 no . .
C43 C44 H44C 109.471 no . .
H44A C44 H44B 109.489 no . .
H44A C44 H44C 109.468 no . .
H44B C44 H44C 109.468 no . .
C41 H43A C43 84.847 no 3_777 .
C41 H44A C44 73.496 no 3_777 .
O5 H44C C44 79.814 no 3_777 .
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
I1 C1 2.097(4) yes .
I2 C7 2.094(4) yes .
I3 C13 2.107(4) yes .
I4 C19 2.093(4) yes .
S1 C5 1.772(4) yes .
S1 C23 1.772(4) yes .
S2 C3 1.770(4) yes .
S2 C9 1.768(4) yes .
S3 C11 1.775(4) yes .
S3 C17 1.771(4) yes .
S4 C15 1.772(4) yes .
S4 C21 1.773(4) yes .
O1 C4 1.371(4) yes .
O1 C25 1.439(5) yes .
O2 C10 1.370(4) yes .
O2 C29 1.455(5) yes .
O3 C16 1.366(4) yes .
O3 C33 1.445(5) yes .
O4 C22 1.366(5) yes .
O4 C37 1.442(5) yes .
O5 C42 1.194(13) yes .
O5 C44 1.237(14) yes 3_777
O6 C42 1.365(14) yes .
O6 C42 1.509(14) yes 3_777
O6 C43 1.385(15) yes .
C1 C2 1.388(5) yes .
C1 C6 1.387(5) yes .
C2 C3 1.385(5) yes .
C3 C4 1.404(5) yes .
C4 C5 1.397(5) yes .
C5 C6 1.402(5) yes .
C7 C8 1.384(5) yes .
C7 C12 1.381(5) yes .
C8 C9 1.396(5) yes .
C9 C10 1.400(5) yes .
C10 C11 1.395(5) yes .
C11 C12 1.392(5) yes .
C13 C14 1.393(6) yes .
C13 C18 1.381(6) yes .
C14 C15 1.394(5) yes .
C15 C16 1.403(5) yes .
C16 C17 1.399(5) yes .
C17 C18 1.402(5) yes .
C19 C20 1.389(6) yes .
C19 C24 1.385(6) yes .
C20 C21 1.393(6) yes .
C21 C22 1.397(5) yes .
C22 C23 1.392(5) yes .
C23 C24 1.390(5) yes .
C25 C26 1.507(5) yes .
C26 C27A 1.562(14) yes .
C26 C27B 1.483(19) yes .
C27A C28A 1.52(2) yes .
C27B C28B 1.54(3) yes .
C29 C30 1.514(6) yes .
C30 C31 1.497(6) yes .
C31 C32 1.522(7) yes .
C33 C34 1.511(5) yes .
C34 C35A 1.505(13) yes .
C34 C35B 1.508(14) yes .
C35A C36A 1.56(3) yes .
C35B C36B 1.49(3) yes .
C37 C38 1.502(6) yes .
C38 C39A 1.526(9) yes .
C38 C39B 1.61(3) yes .
C39A C40A 1.513(9) yes .
C39B C40B 1.41(5) yes .
C41 C42 1.437(14) yes .
C41 C43 1.551(16) yes 3_777
C41 C44 1.177(15) yes 3_777
C43 C44 1.518(17) yes .
O5 H44C 0.949 no 3_777
C2 H2 0.950 no .
C6 H6 0.950 no .
C8 H8 0.950 no .
C12 H12 0.950 no .
C14 H14 0.950 no .
C18 H18 0.950 no .
C20 H20 0.950 no .
C24 H24 0.950 no .
C25 H25A 0.990 no .
C25 H25B 0.990 no .
C26 H26A 0.990 no .
C26 H26B 0.990 no .
C27A H27A 0.990 no .
C27A H27B 0.990 no .
C27B H27C 0.990 no .
C27B H27D 0.990 no .
C28A H28A 0.980 no .
C28A H28B 0.980 no .
C28A H28C 0.980 no .
C28B H28D 0.980 no .
C28B H28E 0.980 no .
C28B H28F 0.980 no .
C29 H29A 0.990 no .
C29 H29B 0.990 no .
C30 H30A 0.990 no .
C30 H30B 0.990 no .
C31 H31A 0.990 no .
C31 H31B 0.990 no .
C32 H32A 0.980 no .
C32 H32B 0.980 no .
C32 H32C 0.980 no .
C33 H33A 0.990 no .
C33 H33B 0.990 no .
C34 H34A 0.990 no .
C34 H34B 0.990 no .
C35A H35A 0.990 no .
C35A H35B 0.990 no .
C35B H35C 0.990 no .
C35B H35D 0.990 no .
C36A H36A 0.980 no .
C36A H36B 0.980 no .
C36A H36C 0.980 no .
C36B H36D 0.980 no .
C36B H36E 0.980 no .
C36B H36F 0.980 no .
C37 H37A 0.990 no .
C37 H37B 0.990 no .
C38 H38A 0.990 no .
C38 H38B 0.990 no .
C39A H39A 0.990 no .
C39A H39B 0.990 no .
C39B H39C 0.990 no .
C39B H39D 0.990 no .
C40A H40A 0.980 no .
C40A H40B 0.980 no .
C40A H40C 0.980 no .
C40B H40D 0.980 no .
C40B H40E 0.980 no .
C40B H40F 0.980 no .
C41 H41A 0.980 no .
C41 H41B 0.980 no .
C41 H41C 0.980 no .
C41 H43A 1.286 no 3_777
C41 H44A 0.987 no 3_777
C43 H43A 0.990 no .
C43 H43B 0.990 no .
C44 H44A 0.980 no .
C44 H44B 0.980 no .
C44 H44C 0.980 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
S1 O1 3.124(3) no .
S1 O4 3.013(3) no .
S1 C25 3.577(4) no .
S2 O1 3.100(3) no .
S2 O2 3.086(3) no .
S2 C25 3.584(4) no .
S2 C29 3.434(4) no .
S3 O2 3.028(3) no .
S3 O3 3.093(3) no .
S4 O3 3.074(3) no .
S4 O4 3.112(3) no .
S4 C33 3.473(4) no .
S4 C37 3.453(4) no .
O1 C8 3.568(4) no .
O1 C9 3.000(4) no .
O1 C10 3.443(4) no .
O1 C22 3.365(5) no .
O1 C23 2.929(5) no .
O1 C24 3.462(5) no .
O2 C3 3.038(4) no .
O2 C4 3.507(4) no .
O2 C17 3.098(5) no .
O2 C31 2.967(5) no .
O3 C10 3.423(4) no .
O3 C11 2.922(5) no .
O3 C12 3.422(5) no .
O3 C20 3.585(5) no .
O3 C21 3.004(4) no .
O3 C22 3.454(4) no .
O4 C4 3.512(4) no .
O4 C5 3.050(4) no .
O4 C14 3.553(5) no .
O4 C15 2.998(4) no .
O4 C16 3.456(4) no .
O5 C42 3.216(14) no 3_777
O5 C43 2.578(16) no .
O6 C44 2.242(13) no 3_777
C1 C4 2.787(5) no .
C2 C5 2.789(5) no .
C2 C31 3.506(6) no .
C3 C6 2.786(5) no .
C3 C10 3.317(5) no .
C3 C25 3.245(5) no .
C4 C9 3.324(5) no .
C4 C23 3.292(5) no .
C5 C22 3.347(5) no .
C5 C25 3.239(5) no .
C7 C10 2.787(5) no .
C8 C11 2.779(5) no .
C9 C12 2.782(5) no .
C9 C29 3.184(5) no .
C10 C17 3.368(5) no .
C11 C16 3.292(5) no .
C11 C29 3.305(5) no .
C11 C33 3.590(6) no .
C12 C33 3.597(6) no .
C12 C34 3.571(6) no .
C13 C16 2.789(5) no .
C14 C17 2.793(5) no .
C15 C18 2.790(5) no .
C15 C22 3.303(5) no .
C15 C33 3.216(5) no .
C15 C37 3.516(5) no .
C16 C21 3.320(5) no .
C17 C33 3.283(5) no .
C19 C22 2.788(5) no .
C20 C23 2.776(5) no .
C21 C24 2.781(5) no .
C21 C33 3.595(6) no .
C21 C37 3.178(6) no .
C23 C25 3.486(6) no .
C23 C37 3.278(6) no .
C24 C25 3.515(6) no .
C24 C26 3.573(6) no .
C37 C40B 3.45(3) no .
C43 C43 2.10(2) no 3_777
C43 C44 3.154(18) no 3_777
I2 O5 2.932(8) no 4_574
I2 O6 3.507(7) no 2_756
S2 C7 3.590(4) no 3_776
S2 C8 3.573(4) no 3_776
O5 I2 2.932(8) no 4_575
O6 I2 3.507(7) no 2_746
C7 S2 3.590(4) no 3_776
C8 S2 3.573(4) no 3_776
C20 C39A 3.486(9) no 2_656
C20 C40B 3.59(3) no 2_656
C27A C41 3.565(17) no 2_756
C28A C41 3.214(16) no 2_756
C32 C36A 3.46(2) no 1_545
C32 C36B 3.56(3) no 1_545
C36A C32 3.46(2) no 1_565
C36B C32 3.56(3) no 1_565
C39A C20 3.486(9) no 2_646
C40B C20 3.59(3) no 2_646
C41 C27A 3.565(17) no 2_746
C41 C28A 3.214(16) no 2_746
I1 H2 3.0544 no .
I1 H6 3.0813 no .
I1 H31B 3.4836 no .
I2 H8 3.0337 no .
I2 H12 3.0902 no .
I2 H34B 3.5257 no .
I2 H36B 3.5752 no .
I3 H14 3.0832 no .
I3 H18 3.0632 no .
I3 H40E 3.1857 no .
I4 H20 3.0442 no .
I4 H24 3.0950 no .
I4 H26A 3.5663 no .
I4 H28E 3.2213 no .
S1 H6 2.7475 no .
S1 H24 2.7907 no .
S1 H25B 3.0345 no .
S1 H37B 3.1885 no .
S2 H2 2.7328 no .
S2 H8 2.7805 no .
S2 H25A 3.0742 no .
S2 H29A 2.8847 no .
S3 H12 2.7919 no .
S3 H18 2.7679 no .
S3 H29B 3.3344 no .
S3 H33B 3.1507 no .
S4 H14 2.7813 no .
S4 H20 2.7591 no .
S4 H33A 2.9121 no .
S4 H37A 2.8537 no .
O1 H26A 2.6682 no .
O1 H26B 2.4951 no .
O2 H30A 2.5571 no .
O2 H30B 3.2486 no .
O2 H31A 2.6168 no .
O2 H31B 3.3571 no .
O3 H34A 2.4585 no .
O3 H34B 2.6908 no .
O4 H38A 2.6447 no .
O4 H38B 2.5468 no .
O5 H41A 2.4328 no .
O5 H41B 2.9746 no .
O5 H41C 2.9047 no .
O5 H43A 2.8705 no .
O5 H43A 2.5641 no 3_777
O5 H43B 2.7625 no .
O5 H43B 2.3965 no 3_777
O6 H41A 3.1714 no .
O6 H41A 3.4990 no 3_777
O6 H41B 2.5009 no .
O6 H41B 3.1807 no 3_777
O6 H41C 2.6746 no .
O6 H41C 3.1885 no 3_777
O6 H43A 1.4730 no 3_777
O6 H43B 1.4729 no 3_777
O6 H44A 3.1308 no .
O6 H44A 2.8822 no 3_777
O6 H44B 2.7565 no .
O6 H44B 2.6713 no 3_777
O6 H44C 2.3582 no .
O6 H44C 2.6092 no 3_777
C1 H31A 3.2526 no .
C1 H31B 3.1387 no .
C2 H6 3.2718 no .
C2 H29A 3.1367 no .
C2 H31A 3.1832 no .
C2 H31B 2.9421 no .
C3 H25A 3.0518 no .
C3 H29A 3.1605 no .
C3 H31A 3.4791 no .
C4 H2 3.2825 no .
C4 H6 3.2857 no .
C4 H25A 2.5911 no .
C4 H25B 2.6446 no .
C5 H25A 3.5987 no .
C5 H25B 3.0870 no .
C5 H38A 3.5895 no .
C6 H2 3.2711 no .
C6 H38A 3.1807 no .
C7 H26B 3.1510 no .
C7 H34B 3.0380 no .
C8 H12 3.2603 no .
C8 H25A 3.5162 no .
C8 H26B 2.8274 no .
C9 H25A 3.4599 no .
C9 H26B 3.3289 no .
C9 H29A 3.1271 no .
C9 H29B 3.3579 no .
C10 H8 3.2825 no .
C10 H12 3.2778 no .
C10 H29A 2.7630 no .
C10 H29B 2.5127 no .
C11 H29B 3.1086 no .
C11 H33B 3.3666 no .
C11 H34B 3.4497 no .
C12 H8 3.2598 no .
C12 H33B 3.2776 no .
C12 H34B 2.7736 no .
C13 H38B 3.3691 no .
C14 H18 3.2731 no .
C14 H37A 3.1210 no .
C14 H38B 3.0652 no .
C14 H40F 3.5559 no .
C15 H33A 3.0191 no .
C15 H37A 3.1330 no .
C15 H38B 3.5547 no .
C16 H14 3.2876 no .
C16 H18 3.2879 no .
C16 H33A 2.6114 no .
C16 H33B 2.6408 no .
C17 H30A 3.3479 no .
C17 H33B 3.1445 no .
C18 H14 3.2722 no .
C18 H30A 2.8982 no .
C19 H26A 2.9845 no .
C19 H34A 3.2547 no .
C20 H24 3.2673 no .
C20 H33A 3.3867 no .
C20 H34A 2.9017 no .
C21 H33A 3.3307 no .
C21 H34A 3.3512 no .
C21 H37A 3.0103 no .
C21 H37B 3.4968 no .
C22 H20 3.2802 no .
C22 H24 3.2767 no .
C22 H37A 2.6451 no .
C22 H37B 2.5701 no .
C23 H25B 3.1682 no .
C23 H26A 3.4181 no .
C23 H37B 3.1071 no .
C24 H20 3.2666 no .
C24 H25B 3.0826 no .
C24 H26A 2.8065 no .
C25 H24 3.4113 no .
C25 H27A 2.6598 no .
C25 H27B 2.7625 no .
C25 H27C 2.7208 no .
C25 H27D 2.6878 no .
C26 H8 3.5309 no .
C26 H24 3.5345 no .
C26 H34A 3.2994 no .
C26 H28A 3.4014 no .
C26 H28B 2.7783 no .
C26 H28C 2.7285 no .
C26 H28D 3.3562 no .
C26 H28E 2.7477 no .
C26 H28F 2.7258 no .
C27A H25A 2.6347 no .
C27A H25B 2.8103 no .
C27B H25A 2.8183 no .
C27B H25B 2.6579 no .
C28A H26A 2.7131 no .
C28A H26B 2.8133 no .
C28A H36C 3.2422 no .
C28B H26A 2.4824 no .
C28B H26B 2.8316 no .
C28B H36E 3.4340 no .
C29 H2 3.5965 no .
C29 H31A 2.7007 no .
C29 H31B 2.7517 no .
C30 H18 3.5428 no .
C30 H32A 3.3387 no .
C30 H32B 2.7022 no .
C30 H32C 2.7005 no .
C31 H2 3.5264 no .
C31 H29A 2.7180 no .
C31 H29B 3.3706 no .
C31 H38B 3.5319 no .
C32 H30A 2.6505 no .
C32 H30B 2.7035 no .
C32 H38B 3.3174 no .
C32 H40C 3.4260 no .
C33 H12 3.4533 no .
C33 H20 3.5629 no .
C33 H35A 2.8003 no .
C33 H35B 2.6623 no .
C33 H35C 2.7252 no .
C33 H35D 2.6058 no .
C34 H12 3.4788 no .
C34 H20 3.4927 no .
C34 H26B 3.4355 no .
C34 H36A 3.3519 no .
C34 H36B 2.7050 no .
C34 H36C 2.7027 no .
C34 H36D 3.3770 no .
C34 H36E 2.7592 no .
C34 H36F 2.7906 no .
C35A H33A 2.6363 no .
C35A H33B 2.8558 no .
C35B H33A 2.7747 no .
C35B H33B 2.6502 no .
C36A H34A 2.7505 no .
C36A H34B 2.6013 no .
C36A H28C 3.3609 no .
C36B H34A 2.9046 no .
C36B H34B 2.6334 no .
C36B H28E 3.4813 no .
C37 H14 3.4402 no .
C37 H39A 2.6456 no .
C37 H39B 2.5916 no .
C37 H39C 3.4906 no .
C37 H39D 2.8670 no .
C37 H40F 3.1723 no .
C38 H14 3.5869 no .
C38 H31A 3.3913 no .
C38 H32A 3.5288 no .
C38 H40A 3.3568 no .
C38 H40B 2.7126 no .
C38 H40C 2.7058 no .
C38 H40D 3.3323 no .
C38 H40E 2.6554 no .
C38 H40F 2.6036 no .
C39A H37A 2.5787 no .
C39A H37B 2.6812 no .
C39B H37A 2.9877 no .
C39B H37B 2.9986 no .
C40A H38A 2.7510 no .
C40A H38B 2.7000 no .
C40A H32A 3.3444 no .
C40B H14 3.5496 no .
C40B H37A 3.3087 no .
C40B H38A 3.1310 no .
C40B H38B 2.4725 no .
C42 H43A 2.9159 no .
C42 H43B 2.6574 no .
C42 H43B 1.4160 no 3_777
C42 H44B 1.4206 no 3_777
C43 H43A 2.8276 no 3_777
C43 H43B 2.5603 no 3_777
C43 H44B 3.5021 no 3_777
C43 H44C 3.1463 no 3_777
C44 H43B 3.4745 no 3_777
H2 H29A 2.8054 no .
H2 H31A 3.4649 no .
H2 H31B 2.7921 no .
H6 H38A 2.9557 no .
H8 H25A 3.2023 no .
H8 H26B 2.8486 no .
H8 H27B 3.3600 no .
H12 H33B 2.9190 no .
H12 H34B 2.7029 no .
H12 H35C 3.3303 no .
H14 H37A 2.7731 no .
H14 H38B 3.0683 no .
H14 H39B 3.2959 no .
H14 H40E 3.4097 no .
H14 H40F 2.8601 no .
H18 H30A 2.5725 no .
H20 H33A 3.0442 no .
H20 H34A 2.9271 no .
H20 H35A 3.0501 no .
H24 H25B 2.7683 no .
H24 H26A 2.8477 no .
H24 H27D 3.1664 no .
H25A H26A 2.8604 no .
H25A H26B 2.4429 no .
H25A H27A 2.7801 no .
H25A H27B 2.5110 no .
H25A H27C 2.6658 no .
H25A H27D 3.1126 no .
H25B H26A 2.3127 no .
H25B H26B 2.8591 no .
H25B H27A 2.5902 no .
H25B H27B 3.1988 no .
H25B H27C 2.9140 no .
H25B H27D 2.4554 no .
H26A H27A 2.4566 no .
H26A H27B 2.8965 no .
H26A H27C 2.6171 no .
H26A H27D 1.9842 no .
H26A H34A 2.7694 no .
H26A H28B 2.5690 no .
H26A H28C 2.9287 no .
H26A H28D 3.3279 no .
H26A H28E 2.3418 no .
H26A H28F 2.8751 no .
H26A H36C 3.5032 no .
H26B H27A 2.8962 no .
H26B H27B 2.3778 no .
H26B H27C 2.6030 no .
H26B H27D 2.9321 no .
H26B H34A 2.9017 no .
H26B H34B 3.0230 no .
H26B H28B 3.1567 no .
H26B H28C 2.6221 no .
H26B H28E 3.0386 no .
H26B H28F 2.6881 no .
H27A H28A 2.3686 no .
H27A H28B 2.3448 no .
H27A H28C 2.8541 no .
H27B H28A 2.3313 no .
H27B H28B 2.8534 no .
H27B H28C 2.3828 no .
H27C H28D 2.3643 no .
H27C H28E 2.8740 no .
H27C H28F 2.3968 no .
H27D H28D 2.3814 no .
H27D H28E 2.3792 no .
H27D H28F 2.8744 no .
H29A H30A 2.8641 no .
H29A H30B 2.4008 no .
H29A H31A 2.9441 no .
H29A H31B 2.5717 no .
H29B H30A 2.3846 no .
H29B H30B 2.3280 no .
H30A H31A 2.3728 no .
H30A H31B 2.8432 no .
H30A H32A 3.5462 no .
H30A H32B 2.9305 no .
H30A H32C 2.4744 no .
H30B H31A 2.8436 no .
H30B H31B 2.3311 no .
H30B H32A 3.5856 no .
H30B H32B 2.5322 no .
H30B H32C 3.0085 no .
H31A H38A 3.0257 no .
H31A H38B 2.8564 no .
H31A H32A 2.3583 no .
H31A H32B 2.8608 no .
H31A H32C 2.3716 no .
H31B H32A 2.3593 no .
H31B H32B 2.3703 no .
H31B H32C 2.8607 no .
H33A H34A 2.4659 no .
H33A H34B 2.8540 no .
H33A H35A 2.5677 no .
H33A H35B 2.7502 no .
H33A H35C 3.1459 no .
H33A H35D 2.5163 no .
H33B H34A 2.8505 no .
H33B H34B 2.2906 no .
H33B H35A 3.2977 no .
H33B H35B 2.6560 no .
H33B H35C 2.5065 no .
H33B H35D 2.7727 no .
H34A H35A 2.3100 no .
H34A H35B 2.8512 no .
H34A H35C 2.9466 no .
H34A H35D 2.7001 no .
H34A H28E 3.4737 no .
H34A H36B 3.0737 no .
H34A H36C 2.5778 no .
H34A H36E 3.0264 no .
H34A H36F 2.8365 no .
H34B H35A 2.8498 no .
H34B H35B 2.4209 no .
H34B H35C 1.9403 no .
H34B H35D 2.6178 no .
H34B H36A 3.5120 no .
H34B H36B 2.4232 no .
H34B H36C 2.8480 no .
H34B H36D 3.4274 no .
H34B H36E 2.5067 no .
H34B H36F 3.0929 no .
H35A H36A 2.4064 no .
H35A H36B 2.8974 no .
H35A H36C 2.4151 no .
H35B H36A 2.4082 no .
H35B H36B 2.4134 no .
H35B H36C 2.8975 no .
H35C H36D 2.2881 no .
H35C H36E 2.3398 no .
H35C H36F 2.8209 no .
H35D H36D 2.3141 no .
H35D H36E 2.8219 no .
H35D H36F 2.3128 no .
H37A H38A 2.8655 no .
H37A H38B 2.4129 no .
H37A H39A 2.8655 no .
H37A H39B 2.3356 no .
H37A H39D 3.0479 no .
H37A H40F 2.7652 no .
H37B H38A 2.3398 no .
H37B H38B 2.8657 no .
H37B H39A 2.5039 no .
H37B H39B 2.9365 no .
H37B H39D 2.8069 no .
H38A H39A 2.3713 no .
H38A H39B 2.8780 no .
H38A H39C 2.1170 no .
H38A H39D 2.4689 no .
H38A H32A 3.1332 no .
H38A H40B 2.5809 no .
H38A H40C 3.0447 no .
H38A H40E 3.2607 no .
H38A H40F 3.4636 no .
H38B H39A 2.8787 no .
H38B H39B 2.4104 no .
H38B H39C 2.5252 no .
H38B H39D 2.8745 no .
H38B H32A 3.1332 no .
H38B H32C 2.9020 no .
H38B H40A 3.5953 no .
H38B H40B 2.9779 no .
H38B H40C 2.5186 no .
H38B H40D 3.4203 no .
H38B H40E 2.3012 no .
H38B H40F 2.6103 no .
H39A H40A 2.3541 no .
H39A H40B 2.3608 no .
H39A H40C 2.8544 no .
H39B H40A 2.3491 no .
H39B H40B 2.8543 no .
H39B H40C 2.3658 no .
H39C H32A 3.0503 no .
H39C H40D 2.2823 no .
H39C H40E 2.2524 no .
H39C H40F 2.7785 no .
H39D H40D 2.2456 no .
H39D H40E 2.7783 no .
H39D H40F 2.2892 no .
H28B H36C 2.8321 no .
H28C H36B 3.0635 no .
H28C H36C 2.7614 no .
H28E H36E 3.1021 no .
H28E H36F 2.9681 no .
H28F H36E 2.8600 no .
H28F H36F 3.5248 no .
H32A H40B 2.8741 no .
H32A H40C 2.9777 no .
H32A H40E 3.5140 no .
H32C H40C 2.9645 no .
H32C H40E 3.0954 no .
H41A H43B 2.5968 no 3_777
H41A H44B 1.3174 no 3_777
H41A H44C 2.1174 no 3_777
H41B H43B 2.2796 no 3_777
H41B H44B 2.0557 no 3_777
H41B H44C 2.9854 no 3_777
H41C H43B 1.5494 no 3_777
H41C H44B 2.4203 no 3_777
H41C H44C 2.4469 no 3_777
H43A H43B 3.0951 no 3_777
H43A H44B 2.1602 no .
H43A H44C 2.7256 no .
H43A H44C 3.3627 no 3_777
H43B H43B 3.2672 no 3_777
H43B H44A 2.0032 no .
H43B H44B 2.6567 no .
H43B H44B 3.5501 no 3_777
H43B H44C 2.1859 no .
H43B H44C 3.5381 no 3_777
I1 H8 3.3960 no 2_746
I1 H25A 3.1144 no 2_746
I1 H27B 3.4849 no 2_746
I1 H29B 3.1574 no 4_565
I1 H28A 3.4185 no 1_545
I1 H28D 3.5697 no 1_545
I1 H44A 3.4599 no 4_564
I2 H2 3.5868 no 3_776
I2 H27A 3.2026 no 4_574
I2 H27D 3.2050 no 4_574
I2 H29A 3.4387 no 3_776
I2 H41B 3.5182 no 2_756
I2 H43A 3.1046 no 4_574
I2 H44C 3.1553 no 2_756
I3 H35A 3.1126 no 3_676
I3 H35D 3.5510 no 3_676
I3 H37B 3.4474 no 4_564
I3 H36A 3.5345 no 1_545
I3 H36D 3.4678 no 1_545
I3 H40D 3.4517 no 3_666
I4 H33B 3.4567 no 4_575
I4 H35B 3.4235 no 4_575
I4 H35C 3.1244 no 4_575
I4 H37A 3.3431 no 2_656
I4 H39B 3.4748 no 2_656
I4 H40A 3.0794 no 1_565
I4 H40B 3.3638 no 1_565
I4 H40F 3.5491 no 2_656
S1 H18 3.2302 no 4_565
S1 H30A 3.1779 no 4_565
S1 H30B 3.4056 no 4_565
S1 H44B 3.3088 no 3_777
S3 H6 3.0548 no 4_564
S3 H38A 3.4203 no 4_564
S3 H39A 3.5862 no 4_564
S3 H39C 3.3530 no 4_564
S3 H40B 3.3777 no 4_564
S4 H33A 2.9960 no 3_676
S4 H33B 3.4260 no 3_676
S4 H40A 3.5701 no 2_656
O5 H25A 3.4397 no .
O5 H25B 2.8944 no .
O5 H30B 3.0621 no 4_565
O6 H30B 3.3500 no 2_756
O6 H30B 3.1828 no 4_565
C1 H27B 3.4661 no 2_746
C1 H29B 3.3698 no 4_565
C1 H41A 3.0795 no .
C1 H41B 3.4237 no .
C2 H27B 3.2062 no 2_746
C2 H27C 3.3378 no 2_746
C2 H41A 2.9372 no .
C3 H41A 2.8662 no .
C3 H44A 3.4113 no 3_777
C3 H44B 3.5893 no 3_777
C4 H41A 2.9516 no .
C4 H44A 3.5007 no 3_777
C4 H44B 3.1280 no 3_777
C5 H41A 3.0834 no .
C5 H44B 2.8826 no 3_777
C6 H18 3.5950 no 4_565
C6 H29B 3.0574 no 4_565
C6 H30A 3.3670 no 4_565
C6 H30B 3.4310 no 4_565
C6 H41A 3.1666 no .
C6 H44B 3.1845 no 3_777
C12 H27D 3.5282 no 4_574
C13 H35A 3.3428 no 3_676
C13 H37B 3.5901 no 4_564
C14 H33A 3.0334 no 3_676
C14 H35A 3.1235 no 3_676
C14 H35B 3.5146 no 3_676
C14 H35D 3.0968 no 3_676
C15 H33A 3.2129 no 3_676
C17 H39A 3.4191 no 4_564
C17 H39D 3.5882 no 4_564
C18 H6 3.5604 no 4_564
C18 H37B 3.1398 no 4_564
C18 H39A 3.1395 no 4_564
C18 H39D 3.4160 no 4_564
C19 H35C 3.5396 no 4_575
C19 H39B 3.1317 no 2_656
C19 H40D 3.5401 no 2_656
C19 H40F 3.1197 no 2_656
C20 H39A 3.1197 no 2_656
C20 H39B 2.9921 no 2_656
C20 H39D 3.0699 no 2_656
C20 H40D 3.2613 no 2_656
C20 H40F 3.2748 no 2_656
C21 H40A 3.5406 no 2_656
C21 H40D 3.3949 no 2_656
C24 H35C 3.2180 no 4_575
C24 H36D 3.4254 no 4_575
C25 H44B 3.4277 no 3_777
C25 H44C 3.2079 no 3_777
C27A H2 3.3949 no 2_756
C27A H41B 3.3458 no 2_756
C27A H41C 3.0763 no 2_756
C27B H12 3.5562 no 4_575
C27B H41C 3.4565 no 2_756
C28A H32A 3.1572 no 1_565
C28A H32B 3.3351 no 1_565
C28A H41A 3.5956 no 2_756
C28A H41B 3.2877 no 2_756
C28A H41C 2.3968 no 2_756
C28A H43B 3.4674 no 4_574
C28A H44A 3.3563 no 4_574
C28B H32A 3.0310 no 1_565
C28B H32B 3.3579 no 1_565
C28B H41C 2.8844 no 2_756
C29 H6 3.1914 no 4_564
C29 H41B 3.5968 no 4_564
C30 H6 3.1485 no 4_564
C30 H44B 3.5141 no 2_746
C31 H43B 3.2865 no 4_564
C32 H28A 3.5807 no 1_545
C32 H28C 3.3168 no 1_545
C32 H28D 3.4675 no 1_545
C32 H28F 3.2744 no 1_545
C32 H36A 3.1881 no 1_545
C32 H36B 3.3245 no 1_545
C32 H36C 3.2930 no 1_545
C32 H36D 3.4505 no 1_545
C32 H36E 3.1362 no 1_545
C32 H36F 3.5053 no 1_545
C32 H43B 3.3295 no 4_564
C33 H14 3.4849 no 3_676
C35A H14 3.0945 no 3_676
C35B H14 3.2923 no 3_676
C35B H24 3.2981 no 4_574
C36A H32A 3.5189 no 1_565
C36A H32B 3.1019 no 1_565
C36A H32C 3.2041 no 1_565
C36A H40C 3.5656 no 1_565
C36B H24 3.3526 no 4_574
C36B H32B 3.1857 no 1_565
C36B H32C 3.2381 no 1_565
C37 H18 3.3285 no 4_565
C38 H18 3.5455 no 4_565
C39A H20 3.1770 no 2_646
C39B H20 3.5018 no 2_646
C41 H27B 2.9541 no 2_746
C41 H27C 3.4058 no 2_746
C41 H30B 3.3658 no 4_565
C41 H28A 2.7003 no 2_746
C41 H28C 3.0729 no 2_746
C41 H28F 3.1700 no 2_746
C42 H30B 2.9441 no 4_565
C43 H30B 3.1618 no 2_756
C43 H31B 3.5875 no 4_565
C43 H28C 3.5772 no 4_575
C43 H32B 3.5869 no 4_565
C44 H25A 3.2003 no 3_777
C44 H25B 3.1703 no 3_777
C44 H30B 3.2684 no 2_756
C44 H28A 3.4495 no 4_575
H2 I2 3.5868 no 3_776
H2 C27A 3.3949 no 2_746
H2 H27A 2.9880 no 2_746
H2 H27B 2.8622 no 2_746
H2 H27C 2.8235 no 2_746
H2 H41A 3.4416 no .
H2 H44C 3.4173 no 4_564
H6 S3 3.0548 no 4_565
H6 C18 3.5604 no 4_565
H6 C29 3.1914 no 4_565
H6 C30 3.1485 no 4_565
H6 H18 2.8035 no 4_565
H6 H29B 2.5210 no 4_565
H6 H30A 2.6763 no 4_565
H6 H30B 3.1010 no 4_565
H6 H44B 3.5847 no 3_777
H8 I1 3.3960 no 2_756
H8 H29A 3.2605 no 3_776
H8 H29B 3.2591 no 3_776
H8 H41B 3.5985 no 2_756
H12 C27B 3.5562 no 4_574
H12 H27A 3.2234 no 4_574
H12 H27D 2.7955 no 4_574
H12 H28B 3.3107 no 4_574
H12 H28D 3.1408 no 4_574
H14 C33 3.4849 no 3_676
H14 C35A 3.0945 no 3_676
H14 C35B 3.2923 no 3_676
H14 H33A 2.7761 no 3_676
H14 H33B 3.5328 no 3_676
H14 H35A 2.6439 no 3_676
H14 H35B 2.6896 no 3_676
H14 H35C 3.5812 no 3_676
H14 H35D 2.3487 no 3_676
H18 S1 3.2302 no 4_564
H18 C6 3.5950 no 4_564
H18 C37 3.3285 no 4_564
H18 C38 3.5455 no 4_564
H18 H6 2.8035 no 4_564
H18 H37B 2.4906 no 4_564
H18 H38A 3.1268 no 4_564
H18 H39A 3.0641 no 4_564
H18 H39D 3.3667 no 4_564
H20 C39A 3.1770 no 2_656
H20 C39B 3.5018 no 2_656
H20 H39A 2.6047 no 2_656
H20 H39B 2.8554 no 2_656
H20 H39D 2.6493 no 2_656
H20 H40D 3.5034 no 2_656
H20 H40F 3.3755 no 2_656
H24 C35B 3.2981 no 4_575
H24 C36B 3.3526 no 4_575
H24 H35B 3.1278 no 4_575
H24 H35C 2.5100 no 4_575
H24 H36B 3.0951 no 4_575
H24 H36D 2.8843 no 4_575
H24 H36E 3.3937 no 4_575
H25A I1 3.1144 no 2_756
H25A O5 3.4397 no .
H25A C44 3.2003 no 3_777
H25A H41A 3.1685 no .
H25A H44A 3.0141 no 3_777
H25A H44B 3.2536 no 3_777
H25A H44C 2.8084 no 3_777
H25B O5 2.8944 no .
H25B C44 3.1703 no 3_777
H25B H41A 3.4368 no .
H25B H44A 3.4427 no 3_777
H25B H44B 2.8981 no 3_777
H25B H44C 2.7007 no 3_777
H27A I2 3.2026 no 4_575
H27A H2 2.9880 no 2_756
H27A H12 3.2234 no 4_575
H27B I1 3.4849 no 2_756
H27B C1 3.4661 no 2_756
H27B C2 3.2062 no 2_756
H27B C41 2.9541 no 2_756
H27B H2 2.8622 no 2_756
H27B H41A 3.0642 no 2_756
H27B H41B 2.5953 no 2_756
H27B H41C 2.7203 no 2_756
H27B H43A 3.4498 no 4_574
H27B H44A 3.3672 no 4_574
H27C C2 3.3378 no 2_756
H27C C41 3.4058 no 2_756
H27C H2 2.8235 no 2_756
H27C H41A 3.4264 no 2_756
H27C H41B 3.2411 no 2_756
H27C H41C 2.9965 no 2_756
H27D I2 3.2050 no 4_575
H27D C12 3.5282 no 4_575
H27D H12 2.7955 no 4_575
H29A I2 3.4387 no 3_776
H29A H8 3.2605 no 3_776
H29A H41B 3.4139 no 4_564
H29A H43A 3.3507 no 2_746
H29B I1 3.1574 no 4_564
H29B C1 3.3698 no 4_564
H29B C6 3.0574 no 4_564
H29B H6 2.5210 no 4_564
H29B H8 3.2591 no 3_776
H29B H41B 3.1586 no 4_564
H29B H43A 3.5478 no 2_746
H30A S1 3.1779 no 4_564
H30A C6 3.3670 no 4_564
H30A H6 2.6763 no 4_564
H30B S1 3.4056 no 4_564
H30B O5 3.0621 no 4_564
H30B O6 3.3500 no 2_746
H30B O6 3.1828 no 4_564
H30B C6 3.4310 no 4_564
H30B C41 3.3658 no 4_564
H30B C42 2.9441 no 4_564
H30B C43 3.1618 no 2_746
H30B C44 3.2684 no 2_746
H30B H6 3.1010 no 4_564
H30B H41A 3.5008 no 4_564
H30B H41B 3.0522 no 4_564
H30B H43A 2.9188 no 2_746
H30B H43B 3.0284 no 4_564
H30B H44B 2.5621 no 2_746
H31B C43 3.5875 no 4_564
H31B H41C 3.3845 no 2_746
H31B H43B 2.7014 no 4_564
H31B H44C 3.4002 no 4_564
H33A S4 2.9960 no 3_676
H33A C14 3.0334 no 3_676
H33A C15 3.2129 no 3_676
H33A H14 2.7761 no 3_676
H33B I4 3.4567 no 4_574
H33B S4 3.4260 no 3_676
H33B H14 3.5328 no 3_676
H35A I3 3.1126 no 3_676
H35A C13 3.3428 no 3_676
H35A C14 3.1235 no 3_676
H35A H14 2.6439 no 3_676
H35B I4 3.4235 no 4_574
H35B C14 3.5146 no 3_676
H35B H14 2.6896 no 3_676
H35B H24 3.1278 no 4_574
H35B H40F 3.4596 no 3_676
H35C I4 3.1244 no 4_574
H35C C19 3.5396 no 4_574
H35C C24 3.2180 no 4_574
H35C H14 3.5812 no 3_676
H35C H24 2.5100 no 4_574
H35D I3 3.5510 no 3_676
H35D C14 3.0968 no 3_676
H35D H14 2.3487 no 3_676
H35D H40F 3.4982 no 3_676
H37A I4 3.3431 no 2_646
H37B I3 3.4474 no 4_565
H37B C13 3.5901 no 4_565
H37B C18 3.1398 no 4_565
H37B H18 2.4906 no 4_565
H38A S3 3.4203 no 4_565
H38A H18 3.1268 no 4_565
H39A S3 3.5862 no 4_565
H39A C17 3.4191 no 4_565
H39A C18 3.1395 no 4_565
H39A C20 3.1197 no 2_646
H39A H18 3.0641 no 4_565
H39A H20 2.6047 no 2_646
H39B I4 3.4748 no 2_646
H39B C19 3.1317 no 2_646
H39B C20 2.9921 no 2_646
H39B H20 2.8554 no 2_646
H39C S3 3.3530 no 4_565
H39D C17 3.5882 no 4_565
H39D C18 3.4160 no 4_565
H39D C20 3.0699 no 2_646
H39D H18 3.3667 no 4_565
H39D H20 2.6493 no 2_646
H28A I1 3.4185 no 1_565
H28A C32 3.5807 no 1_565
H28A C41 2.7003 no 2_756
H28A C44 3.4495 no 4_574
H28A H32A 3.0253 no 1_565
H28A H32B 3.3094 no 1_565
H28A H41A 2.9538 no 2_756
H28A H41B 3.0460 no 2_756
H28A H41C 1.8228 no 2_756
H28A H43A 3.4250 no 4_574
H28A H43B 3.0222 no 4_574
H28A H44A 2.5963 no 4_574
H28B H12 3.3107 no 4_575
H28B H32A 2.9070 no 1_565
H28B H32B 3.4548 no 1_565
H28B H40B 3.4401 no 1_565
H28B H41C 3.2546 no 2_756
H28C C32 3.3168 no 1_565
H28C C41 3.0729 no 2_756
H28C C43 3.5772 no 4_574
H28C H32A 3.0017 no 1_565
H28C H32B 2.7359 no 1_565
H28C H41B 3.0207 no 2_756
H28C H41C 2.2980 no 2_756
H28C H43A 3.1823 no 4_574
H28C H43B 3.0074 no 4_574
H28C H44A 3.4234 no 4_574
H28D I1 3.5697 no 1_565
H28D C32 3.4675 no 1_565
H28D H12 3.1408 no 4_575
H28D H32A 2.7278 no 1_565
H28D H32B 3.3652 no 1_565
H28D H41C 2.6969 no 2_756
H28D H44A 3.4666 no 4_574
H28E H32A 2.9495 no 1_565
H28E H32B 3.4504 no 1_565
H28E H40B 3.2249 no 1_565
H28F C32 3.2744 no 1_565
H28F C41 3.1700 no 2_756
H28F H32A 2.9010 no 1_565
H28F H32B 2.7502 no 1_565
H28F H41B 3.1604 no 2_756
H28F H41C 2.3609 no 2_756
H28F H43A 3.3420 no 4_574
H28F H43B 3.1090 no 4_574
H28F H44A 3.4657 no 4_574
H32A C28A 3.1572 no 1_545
H32A C28B 3.0310 no 1_545
H32A C36A 3.5189 no 1_545
H32A H28A 3.0253 no 1_545
H32A H28B 2.9070 no 1_545
H32A H28C 3.0017 no 1_545
H32A H28D 2.7278 no 1_545
H32A H28E 2.9495 no 1_545
H32A H28F 2.9010 no 1_545
H32A H36A 3.3457 no 1_545
H32A H36B 3.5629 no 1_545
H32A H36C 3.0860 no 1_545
H32A H36E 3.3132 no 1_545
H32A H36F 3.3986 no 1_545
H32B C28A 3.3351 no 1_545
H32B C28B 3.3579 no 1_545
H32B C36A 3.1019 no 1_545
H32B C36B 3.1857 no 1_545
H32B C43 3.5869 no 4_564
H32B H28A 3.3094 no 1_545
H32B H28B 3.4548 no 1_545
H32B H28C 2.7359 no 1_545
H32B H28D 3.3652 no 1_545
H32B H28E 3.4504 no 1_545
H32B H28F 2.7502 no 1_545
H32B H36A 3.0474 no 1_545
H32B H36B 2.7207 no 1_545
H32B H36C 3.0189 no 1_545
H32B H36D 3.1870 no 1_545
H32B H36E 2.5514 no 1_545
H32B H36F 3.3455 no 1_545
H32B H41C 3.3061 no 2_746
H32B H43B 2.6929 no 4_564
H32C C36A 3.2041 no 1_545
H32C C36B 3.2381 no 1_545
H32C H36A 2.6750 no 1_545
H32C H36B 3.2079 no 1_545
H32C H36C 3.2202 no 1_545
H32C H36D 2.9113 no 1_545
H32C H36E 3.0689 no 1_545
H32C H36F 3.1913 no 1_545
H36A I3 3.5345 no 1_565
H36A C32 3.1881 no 1_565
H36A H32A 3.3457 no 1_565
H36A H32B 3.0474 no 1_565
H36A H32C 2.6750 no 1_565
H36A H40C 3.0210 no 1_565
H36A H40E 3.2113 no 1_565
H36B C32 3.3245 no 1_565
H36B H24 3.0951 no 4_574
H36B H32A 3.5629 no 1_565
H36B H32B 2.7207 no 1_565
H36B H32C 3.2079 no 1_565
H36C C32 3.2930 no 1_565
H36C H32A 3.0860 no 1_565
H36C H32B 3.0189 no 1_565
H36C H32C 3.2202 no 1_565
H36C H40C 3.2018 no 1_565
H36D I3 3.4678 no 1_565
H36D C24 3.4254 no 4_574
H36D C32 3.4505 no 1_565
H36D H24 2.8843 no 4_574
H36D H32B 3.1870 no 1_565
H36D H32C 2.9113 no 1_565
H36E C32 3.1362 no 1_565
H36E H24 3.3937 no 4_574
H36E H32A 3.3132 no 1_565
H36E H32B 2.5514 no 1_565
H36E H32C 3.0689 no 1_565
H36F C32 3.5053 no 1_565
H36F H32A 3.3986 no 1_565
H36F H32B 3.3455 no 1_565
H36F H32C 3.1913 no 1_565
H36F H40C 2.9211 no 1_565
H36F H40E 3.3517 no 1_565
H40A I4 3.0794 no 1_545
H40A S4 3.5701 no 2_646
H40A C21 3.5406 no 2_646
H40B I4 3.3638 no 1_545
H40B S3 3.3777 no 4_565
H40B H28B 3.4401 no 1_545
H40B H28E 3.2249 no 1_545
H40C C36A 3.5656 no 1_545
H40C H36A 3.0210 no 1_545
H40C H36C 3.2018 no 1_545
H40C H36F 2.9211 no 1_545
H40D I3 3.4517 no 3_666
H40D C19 3.5401 no 2_646
H40D C20 3.2613 no 2_646
H40D C21 3.3949 no 2_646
H40D H20 3.5034 no 2_646
H40E H36A 3.2113 no 1_545
H40E H36F 3.3517 no 1_545
H40F I4 3.5491 no 2_646
H40F C19 3.1197 no 2_646
H40F C20 3.2748 no 2_646
H40F H20 3.3755 no 2_646
H40F H35B 3.4596 no 3_676
H40F H35D 3.4982 no 3_676
H41A C1 3.0795 no .
H41A C2 2.9372 no .
H41A C3 2.8662 no .
H41A C4 2.9516 no .
H41A C5 3.0834 no .
H41A C6 3.1666 no .
H41A C28A 3.5956 no 2_746
H41A H2 3.4416 no .
H41A H25A 3.1685 no .
H41A H25B 3.4368 no .
H41A H27B 3.0642 no 2_746
H41A H27C 3.4264 no 2_746
H41A H30B 3.5008 no 4_565
H41A H28A 2.9538 no 2_746
H41B I2 3.5182 no 2_746
H41B C1 3.4237 no .
H41B C27A 3.3458 no 2_746
H41B C28A 3.2877 no 2_746
H41B C29 3.5968 no 4_565
H41B H8 3.5985 no 2_746
H41B H27B 2.5953 no 2_746
H41B H27C 3.2411 no 2_746
H41B H29A 3.4139 no 4_565
H41B H29B 3.1586 no 4_565
H41B H30B 3.0522 no 4_565
H41B H28A 3.0460 no 2_746
H41B H28C 3.0207 no 2_746
H41B H28F 3.1604 no 2_746
H41C C27A 3.0763 no 2_746
H41C C27B 3.4565 no 2_746
H41C C28A 2.3968 no 2_746
H41C C28B 2.8844 no 2_746
H41C H27B 2.7203 no 2_746
H41C H27C 2.9965 no 2_746
H41C H31B 3.3845 no 2_756
H41C H28A 1.8228 no 2_746
H41C H28B 3.2546 no 2_746
H41C H28C 2.2980 no 2_746
H41C H28D 2.6969 no 2_746
H41C H28F 2.3609 no 2_746
H41C H32B 3.3061 no 2_756
H43A I2 3.1046 no 4_575
H43A H27B 3.4498 no 4_575
H43A H29A 3.3507 no 2_756
H43A H29B 3.5478 no 2_756
H43A H30B 2.9188 no 2_756
H43A H28A 3.4250 no 4_575
H43A H28C 3.1823 no 4_575
H43A H28F 3.3420 no 4_575
H43B C28A 3.4674 no 4_575
H43B C31 3.2865 no 4_565
H43B C32 3.3295 no 4_565
H43B H30B 3.0284 no 4_565
H43B H31B 2.7014 no 4_565
H43B H28A 3.0222 no 4_575
H43B H28C 3.0074 no 4_575
H43B H28F 3.1090 no 4_575
H43B H32B 2.6929 no 4_565
H44A I1 3.4599 no 4_565
H44A C3 3.4113 no 3_777
H44A C4 3.5007 no 3_777
H44A C28A 3.3563 no 4_575
H44A H25A 3.0141 no 3_777
H44A H25B 3.4427 no 3_777
H44A H27B 3.3672 no 4_575
H44A H28A 2.5963 no 4_575
H44A H28C 3.4234 no 4_575
H44A H28D 3.4666 no 4_575
H44A H28F 3.4657 no 4_575
H44B S1 3.3088 no 3_777
H44B C3 3.5893 no 3_777
H44B C4 3.1280 no 3_777
H44B C5 2.8826 no 3_777
H44B C6 3.1845 no 3_777
H44B C25 3.4277 no 3_777
H44B C30 3.5141 no 2_756
H44B H6 3.5847 no 3_777
H44B H25A 3.2536 no 3_777
H44B H25B 2.8981 no 3_777
H44B H30B 2.5621 no 2_756
H44C I2 3.1553 no 2_746
H44C C25 3.2079 no 3_777
H44C H2 3.4173 no 4_565
H44C H25A 2.8084 no 3_777
H44C H25B 2.7007 no 3_777
H44C H31B 3.4002 no 4_565
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_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 S1 C23 C22 58.8(3) no . . .
C5 S1 C23 C24 -127.5(3) no . . .
C23 S1 C5 C4 44.9(3) no . . .
C23 S1 C5 C6 -143.5(2) no . . .
C3 S2 C9 C8 132.8(3) no . . .
C3 S2 C9 C10 -52.8(3) no . . .
C9 S2 C3 C2 136.8(2) no . . .
C9 S2 C3 C4 -50.5(3) no . . .
C11 S3 C17 C16 46.9(3) no . . .
C11 S3 C17 C18 -140.4(3) no . . .
C17 S3 C11 C10 60.0(3) no . . .
C17 S3 C11 C12 -126.8(3) no . . .
C15 S4 C21 C20 135.5(3) no . . .
C15 S4 C21 C22 -50.2(3) no . . .
C21 S4 C15 C14 132.2(3) no . . .
C21 S4 C15 C16 -54.0(3) no . . .
C4 O1 C25 C26 176.0(3) no . . .
C25 O1 C4 C3 -91.8(4) no . . .
C25 O1 C4 C5 90.8(4) no . . .
C10 O2 C29 C30 -160.6(3) no . . .
C29 O2 C10 C9 -82.4(4) no . . .
C29 O2 C10 C11 99.6(4) no . . .
C16 O3 C33 C34 177.8(3) no . . .
C33 O3 C16 C15 -87.6(4) no . . .
C33 O3 C16 C17 95.9(4) no . . .
C22 O4 C37 C38 -174.4(3) no . . .
C37 O4 C22 C21 -83.7(4) no . . .
C37 O4 C22 C23 98.8(4) no . . .
C42 O5 C44 C41 30.9(18) no . 3_777 .
C42 O5 C44 C43 -6.0(8) no . 3_777 3_777
C44 O5 C42 O6 170.7(16) no 3_777 . .
C44 O5 C42 O6 161.6(12) no 3_777 . 3_777
C44 O5 C42 C41 -15.3(9) no 3_777 . .
C42 O6 C42 O5 -166.7(12) no . 3_777 3_777
C42 O6 C42 C41 18(3) no . 3_777 3_777
C42 O6 C42 O5 -16(2) no 3_777 . .
C42 O6 C42 C41 169.9(11) no 3_777 . .
C42 O6 C43 C41 -170.1(18) no . . 3_777
C42 O6 C43 C44 179.6(8) no . . .
C43 O6 C42 O5 -6.2(14) no . . .
C43 O6 C42 O6 9.3(7) no . . 3_777
C43 O6 C42 C41 179.3(8) no . . .
C42 O6 C43 C41 -1.2(14) no 3_777 . 3_777
C42 O6 C43 C44 -11.6(9) no 3_777 . .
C43 O6 C42 O5 176.0(16) no . 3_777 3_777
C43 O6 C42 O6 -17.2(12) no . 3_777 3_777
C43 O6 C42 C41 1.2(15) no . 3_777 3_777
I1 C1 C2 C3 -179.35(19) no . . .
I1 C1 C6 C5 178.36(19) no . . .
C2 C1 C6 C5 -1.0(5) no . . .
C6 C1 C2 C3 0.0(5) no . . .
C1 C2 C3 S2 173.3(3) no . . .
C1 C2 C3 C4 0.3(5) no . . .
S2 C3 C4 O1 10.6(4) no . . .
S2 C3 C4 C5 -172.04(19) no . . .
C2 C3 C4 O1 -177.1(3) no . . .
C2 C3 C4 C5 0.3(5) no . . .
O1 C4 C5 S1 -12.8(5) no . . .
O1 C4 C5 C6 176.1(3) no . . .
C3 C4 C5 S1 169.9(3) no . . .
C3 C4 C5 C6 -1.3(5) no . . .
S1 C5 C6 C1 -170.3(2) no . . .
C4 C5 C6 C1 1.7(5) no . . .
I2 C7 C8 C9 175.8(2) no . . .
I2 C7 C12 C11 -175.4(2) no . . .
C8 C7 C12 C11 0.9(5) no . . .
C12 C7 C8 C9 -0.6(5) no . . .
C7 C8 C9 S2 174.6(3) no . . .
C7 C8 C9 C10 -0.0(5) no . . .
S2 C9 C10 O2 8.0(5) no . . .
S2 C9 C10 C11 -174.0(2) no . . .
C8 C9 C10 O2 -177.7(3) no . . .
C8 C9 C10 C11 0.3(5) no . . .
O2 C10 C11 S3 -8.9(5) no . . .
O2 C10 C11 C12 178.1(3) no . . .
C9 C10 C11 S3 173.0(3) no . . .
C9 C10 C11 C12 0.0(5) no . . .
S3 C11 C12 C7 -173.9(2) no . . .
C10 C11 C12 C7 -0.6(5) no . . .
I3 C13 C14 C15 178.6(2) no . . .
I3 C13 C18 C17 -178.1(2) no . . .
C14 C13 C18 C17 -0.6(6) no . . .
C18 C13 C14 C15 1.1(6) no . . .
C13 C14 C15 S4 172.1(3) no . . .
C13 C14 C15 C16 -1.8(5) no . . .
S4 C15 C16 O3 11.9(5) no . . .
S4 C15 C16 C17 -171.5(2) no . . .
C14 C15 C16 O3 -174.5(3) no . . .
C14 C15 C16 C17 2.0(5) no . . .
O3 C16 C17 S3 -12.7(5) no . . .
O3 C16 C17 C18 175.0(3) no . . .
C15 C16 C17 S3 170.8(3) no . . .
C15 C16 C17 C18 -1.6(5) no . . .
S3 C17 C18 C13 -172.1(3) no . . .
C16 C17 C18 C13 0.9(5) no . . .
I4 C19 C20 C21 177.0(3) no . . .
I4 C19 C24 C23 -175.8(3) no . . .
C20 C19 C24 C23 1.2(6) no . . .
C24 C19 C20 C21 -0.0(6) no . . .
C19 C20 C21 S4 172.8(3) no . . .
C19 C20 C21 C22 -1.7(6) no . . .
S4 C21 C22 O4 10.6(5) no . . .
S4 C21 C22 C23 -171.9(2) no . . .
C20 C21 C22 O4 -175.3(3) no . . .
C20 C21 C22 C23 2.3(5) no . . .
O4 C22 C23 S1 -10.1(5) no . . .
O4 C22 C23 C24 176.5(3) no . . .
C21 C22 C23 S1 172.3(3) no . . .
C21 C22 C23 C24 -1.1(5) no . . .
S1 C23 C24 C19 -174.3(3) no . . .
C22 C23 C24 C19 -0.6(5) no . . .
O1 C25 C26 C27A -168.3(3) no . . .
O1 C25 C26 C27B 168.3(3) no . . .
C25 C26 C27A C28A -172.9(7) no . . .
C25 C26 C27B C28B -177.7(7) no . . .
C27A C26 C27B C28B 97(3) no . . .
C27B C26 C27A C28A -69(3) no . . .
O2 C29 C30 C31 -65.0(4) no . . .
C29 C30 C31 C32 176.4(3) no . . .
O3 C33 C34 C35A -164.2(3) no . . .
O3 C33 C34 C35B 171.3(3) no . . .
C33 C34 C35A C36A -170.2(6) no . . .
C33 C34 C35B C36B 171.8(8) no . . .
C35A C34 C35B C36B 72.8(19) no . . .
C35B C34 C35A C36A -79.7(18) no . . .
O4 C37 C38 C39A -173.4(3) no . . .
O4 C37 C38 C39B -179.1(3) no . . .
C37 C38 C39A C40A 176.5(5) no . . .
C37 C38 C39B C40B 90(2) no . . .
C42 C41 C43 O6 -1.3(16) no . 3_777 3_777
C42 C41 C43 C44 -15.4(11) no . 3_777 3_777
C43 C41 C42 O5 175(2) no 3_777 . .
C43 C41 C42 O6 -10.8(10) no 3_777 . .
C43 C41 C42 O6 1.1(14) no 3_777 . 3_777
C42 C41 C44 O5 -28.0(17) no . 3_777 .
C42 C41 C44 C43 11.9(9) no . 3_777 3_777
C44 C41 C42 O5 17.8(11) no 3_777 . .
C44 C41 C42 O6 -167.9(16) no 3_777 . .
C44 C41 C42 O6 -156(3) no 3_777 . 3_777
C43 C41 C44 O5 -40(2) no 3_777 3_777 .
C44 C41 C43 O6 14(2) no 3_777 3_777 3_777
O6 C43 C44 O5 12.6(10) no . . 3_777
O6 C43 C44 C41 173.0(10) no . . 3_777
C41 C43 C44 O5 -160.4(11) no 3_777 . 3_777
