#------------------------------------------------------------------------------
#$Date: 2020-12-31 00:16:54 +0200 (Thu, 31 Dec 2020) $
#$Revision: 260233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/83/4518365.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_4518365
loop_
_publ_author_name
'Wu, Hongwei'
'Baryshnikov, Glib V.'
'Kuklin, Artem'
'Minaev, Boris F.'
'Wu, Bin'
'Gu, Long'
'Zhu, Liangliang'
'Ågren, Hans'
'Zhao, Yanli'
_publ_section_title
;
 Multidimensional Structure Conformation of Persulfurated Benzene for
 Highly Efficient Phosphorescence.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c16338
_journal_year                    2020
_chemical_formula_sum            'C49.5 H45 O0.5 S12'
_chemical_formula_weight         1032.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 122.860(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.565(3)
_cell_length_b                   9.6815(7)
_cell_length_c                   29.2490(19)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.91
_cell_measurement_theta_min      3.77
_cell_volume                     9886.9(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            88918
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.000
_diffrn_reflns_theta_min         3.774
_exptl_absorpt_coefficient_mu    3.438
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.000095(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9764
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²+12.7636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7248
_reflns_number_total             9764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c16338_si_011.cif
_cod_data_source_block           ga_201130a_a
_cod_original_cell_volume        9886.8(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C49.50 H45 O0.50 S12'
_cod_database_code               4518365
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.934
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.67291(2) 1.11990(8) 0.58234(3) 0.04636(19) Uani 1 1 d . . . . .
S2 S 0.61712(2) 0.93701(7) 0.60297(2) 0.03551(16) Uani 1 1 d . . . . .
S3 S 0.62267(2) 0.60074(7) 0.59713(3) 0.04109(17) Uani 1 1 d . . . . .
S4 S 0.65571(2) 0.47808(9) 0.53159(3) 0.0524(2) Uani 1 1 d . . . . .
S5 S 0.70471(2) 0.66411(11) 0.50263(3) 0.0619(3) Uani 1 1 d . . . . .
S6 S 0.71168(2) 0.98770(10) 0.52704(3) 0.0558(2) Uani 1 1 d . . . . .
S7 S 0.73832(2) 1.22695(7) 0.83084(2) 0.03448(15) Uani 1 1 d . . . . .
S8 S 0.68992(3) 0.74233(10) 0.84361(3) 0.0616(2) Uani 1 1 d . . . . .
S9 S 0.45568(2) 0.81320(11) 0.38980(3) 0.0659(3) Uani 1 1 d . . . . .
S10 S 0.47992(2) 0.37436(9) 0.35739(3) 0.0536(2) Uani 1 1 d . . . . .
C1 C 0.66868(7) 0.9401(3) 0.57122(9) 0.0379(6) Uani 1 1 d . . . . .
C2 C 0.64631(7) 0.8576(3) 0.58318(9) 0.0331(6) Uani 1 1 d . . . . .
C3 C 0.64541(7) 0.7132(3) 0.57569(10) 0.0354(6) Uani 1 1 d . . . . .
C4 C 0.66122(7) 0.6560(3) 0.54796(10) 0.0395(7) Uani 1 1 d . . . . .
C5 C 0.68136(7) 0.7396(4) 0.53284(10) 0.0432(7) Uani 1 1 d . . . . .
C6 C 0.68587(7) 0.8814(4) 0.54563(10) 0.0439(7) Uani 1 1 d . . . . .
C7 C 0.68858(7) 1.1401(3) 0.65164(10) 0.0343(6) Uani 1 1 d . . . . .
C8 C 0.71022(7) 1.0420(3) 0.69169(10) 0.0337(6) Uani 1 1 d . . . . .
H8 H 0.715339 0.954883 0.682014 0.040 Uiso 1 1 calc R U . . .
C9 C 0.72419(7) 1.0718(3) 0.74547(9) 0.0319(5) Uani 1 1 d . . . . .
H9 H 0.738672 1.004105 0.772567 0.038 Uiso 1 1 calc R U . . .
C10 C 0.71747(6) 1.1991(3) 0.76070(9) 0.0293(5) Uani 1 1 d . . . . .
C11 C 0.69603(7) 1.2973(3) 0.72047(10) 0.0353(6) Uani 1 1 d . . . . .
H11 H 0.691305 1.385170 0.730150 0.042 Uiso 1 1 calc R U . . .
C12 C 0.68164(7) 1.2669(3) 0.66643(10) 0.0383(6) Uani 1 1 d . . . . .
H12 H 0.666833 1.333958 0.639189 0.046 Uiso 1 1 calc R U . . .
C13 C 0.71581(9) 1.3827(3) 0.83291(12) 0.0467(7) Uani 1 1 d . . . . .
H13A H 0.724388 1.460393 0.820671 0.070 Uiso 1 1 calc R U . . .
H13B H 0.722786 1.399480 0.870263 0.070 Uiso 1 1 calc R U . . .
H13C H 0.687940 1.373202 0.808931 0.070 Uiso 1 1 calc R U . . .
C14 C 0.57182(7) 0.8979(3) 0.54336(10) 0.0334(6) Uani 1 1 d . . . . .
C15 C 0.54427(7) 0.8314(3) 0.54768(11) 0.0390(6) Uani 1 1 d . . . . .
H15 H 0.550006 0.803111 0.582437 0.047 Uiso 1 1 calc R U . . .
C16 C 0.50826(8) 0.8054(3) 0.50187(12) 0.0431(7) Uani 1 1 d . . . . .
H16 H 0.489316 0.761701 0.505558 0.052 Uiso 1 1 calc R U . . .
C17 C 0.49982(8) 0.8427(3) 0.45099(11) 0.0428(7) Uani 1 1 d . . . . .
C18 C 0.52781(8) 0.9077(4) 0.44681(11) 0.0522(8) Uani 1 1 d . . . . .
H18 H 0.522411 0.932556 0.411896 0.063 Uiso 1 1 calc R U . . .
C19 C 0.56336(8) 0.9370(3) 0.49234(11) 0.0479(7) Uani 1 1 d . . . . .
H19 H 0.581982 0.983736 0.488780 0.057 Uiso 1 1 calc R U . . .
C20 C 0.42890(10) 0.7137(4) 0.40927(17) 0.0803(12) Uani 1 1 d . . . . .
H20A H 0.442493 0.627335 0.426185 0.120 Uiso 1 1 calc R U . . .
H20B H 0.403602 0.692815 0.376996 0.120 Uiso 1 1 calc R U . . .
H20C H 0.425873 0.766368 0.435328 0.120 Uiso 1 1 calc R U . . .
C21 C 0.64387(7) 0.6457(3) 0.66641(11) 0.0340(6) Uani 1 1 d . . . . .
C22 C 0.68162(7) 0.6878(3) 0.69989(10) 0.0348(6) Uani 1 1 d . . . . .
H22 H 0.697271 0.695410 0.685497 0.042 Uiso 1 1 calc R U . . .
C23 C 0.69682(7) 0.7190(3) 0.75417(10) 0.0351(6) Uani 1 1 d . . . . .
H23 H 0.722539 0.750143 0.776455 0.042 Uiso 1 1 calc R U . . .
C24 C 0.67462(8) 0.7050(3) 0.77602(11) 0.0409(6) Uani 1 1 d . . . . .
C25 C 0.63723(9) 0.6569(3) 0.74253(13) 0.0527(8) Uani 1 1 d . . . . .
H25 H 0.622004 0.643181 0.757313 0.063 Uiso 1 1 calc R U . . .
C26 C 0.62198(8) 0.6291(3) 0.68841(13) 0.0472(7) Uani 1 1 d . . . . .
H26 H 0.596240 0.598233 0.666061 0.057 Uiso 1 1 calc R U . . .
C27 C 0.73528(10) 0.8257(4) 0.87113(13) 0.0631(9) Uani 1 1 d . . . . .
H27A H 0.753596 0.760102 0.872069 0.095 Uiso 1 1 calc R U . . .
H27B H 0.744761 0.857701 0.908137 0.095 Uiso 1 1 calc R U . . .
H27C H 0.732308 0.904766 0.848237 0.095 Uiso 1 1 calc R U . . .
C28 C 0.60536(7) 0.4595(3) 0.48602(10) 0.0457(7) Uani 1 1 d . . . . .
C29 C 0.59214(8) 0.3258(4) 0.47239(12) 0.0509(8) Uani 1 1 d . . . . .
H29 H 0.609329 0.250907 0.490039 0.061 Uiso 1 1 calc R U . . .
C30 C 0.55406(9) 0.2997(4) 0.43322(13) 0.0581(9) Uani 1 1 d . . . . .
H30 H 0.545520 0.206937 0.423716 0.070 Uiso 1 1 calc R U . . .
C31 C 0.52829(8) 0.4066(4) 0.40774(11) 0.0521(8) Uani 1 1 d . . . . .
C32 C 0.54144(9) 0.5402(4) 0.42252(13) 0.0700(11) Uani 1 1 d . . . . .
H32 H 0.523997 0.615039 0.406122 0.084 Uiso 1 1 calc R U . . .
C33 C 0.57978(9) 0.5670(4) 0.46102(13) 0.0686(11) Uani 1 1 d . . . . .
H33 H 0.588451 0.659714 0.470195 0.082 Uiso 1 1 calc R U . . .
C34 C 0.47501(17) 0.1822(7) 0.3425(3) 0.0583(19) Uani 0.532(6) 1 d . U P A 1
H34A H 0.491522 0.155847 0.329548 0.088 Uiso 0.532(6) 1 calc R U P A 1
H34B H 0.448313 0.160584 0.314421 0.088 Uiso 0.532(6) 1 calc R U P A 1
H34C H 0.482669 0.130755 0.375759 0.088 Uiso 0.532(6) 1 calc R U P A 1
C34' C 0.46440(18) 0.5224(7) 0.3106(2) 0.0485(19) Uani 0.468(6) 1 d . U P A 2
H34D H 0.463600 0.605559 0.329046 0.073 Uiso 0.468(6) 1 calc R U P A 2
H34E H 0.438827 0.504125 0.278450 0.073 Uiso 0.468(6) 1 calc R U P A 2
H34F H 0.482497 0.536279 0.299357 0.073 Uiso 0.468(6) 1 calc R U P A 2
C35 C 0.67472(8) 0.7217(4) 0.43388(11) 0.0524(8) Uani 1 1 d . . . . .
C36 C 0.63736(9) 0.6732(4) 0.40147(11) 0.0503(8) Uani 1 1 d . . . . .
H36 H 0.627513 0.610820 0.416031 0.060 Uiso 1 1 calc R U . . .
C37 C 0.61468(8) 0.7160(4) 0.34814(12) 0.0518(8) Uani 1 1 d . . . . .
H37 H 0.589136 0.682945 0.326136 0.062 Uiso 1 1 calc R U . . .
C38 C 0.62862(8) 0.8070(4) 0.32600(11) 0.0496(8) Uani 1 1 d . . . . .
C39 C 0.66581(8) 0.8546(4) 0.35847(11) 0.0569(9) Uani 1 1 d . . . . .
H39 H 0.675731 0.917194 0.344075 0.068 Uiso 1 1 calc R U . . .
C40 C 0.68866(8) 0.8110(4) 0.41219(12) 0.0650(11) Uani 1 1 d . . . . .
H40 H 0.714275 0.843302 0.434208 0.078 Uiso 1 1 calc R U . . .
S11 S 0.59770(15) 0.8460(8) 0.2572(2) 0.0631(10) Uani 0.84(3) 1 d . U P B 1
C41 C 0.62513(10) 0.9595(4) 0.24245(14) 0.0681(10) Uani 0.84(3) 1 d . . P B 1
H41A H 0.633611 1.039530 0.266814 0.102 Uiso 0.84(3) 1 calc R U P B 1
H41B H 0.609214 0.990727 0.204591 0.102 Uiso 0.84(3) 1 calc R U P B 1
H41C H 0.647527 0.910038 0.247870 0.102 Uiso 0.84(3) 1 calc R U P B 1
S11' S 0.5955(5) 0.887(5) 0.2581(9) 0.053(5) Uani 0.16(3) 1 d . U P B 2
C41' C 0.62513(10) 0.9595(4) 0.24245(14) 0.0681(10) Uani 0.16(3) 1 d . . P B 2
H41D H 0.649796 0.979625 0.276001 0.102 Uiso 0.16(3) 1 calc R U P B 2
H41E H 0.613757 1.045468 0.222369 0.102 Uiso 0.16(3) 1 calc R U P B 2
H41F H 0.629082 0.895804 0.219874 0.102 Uiso 0.16(3) 1 calc R U P B 2
C42 C 0.67426(8) 1.0874(4) 0.47409(10) 0.0477(8) Uani 1 1 d . . . . .
C43 C 0.63824(8) 1.0337(4) 0.43761(11) 0.0512(8) Uani 1 1 d . . . . .
H43 H 0.631999 0.943150 0.442848 0.061 Uiso 1 1 calc R U . . .
C44 C 0.61122(9) 1.1116(4) 0.39346(11) 0.0540(8) Uani 1 1 d . . . . .
H44 H 0.586478 1.074397 0.368800 0.065 Uiso 1 1 calc R U . . .
C45 C 0.62013(9) 1.2440(4) 0.38506(12) 0.0523(8) Uani 1 1 d . . . . .
C46 C 0.65606(9) 1.2975(4) 0.42235(12) 0.0529(8) Uani 1 1 d . . . . .
H46 H 0.662379 1.388147 0.417295 0.063 Uiso 1 1 calc R U . . .
C47 C 0.68271(9) 1.2211(4) 0.46663(11) 0.0509(8) Uani 1 1 d . . . . .
H47 H 0.707015 1.260046 0.492236 0.061 Uiso 1 1 calc R U . . .
S12 S 0.58916(15) 1.3607(9) 0.3293(2) 0.0541(11) Uani 0.64(2) 1 d . U P C 1
C48 C 0.5471(3) 1.2641(16) 0.2940(4) 0.083(4) Uani 0.64(2) 1 d . U P C 1
H48A H 0.552452 1.174430 0.283968 0.125 Uiso 0.64(2) 1 calc R U P C 1
H48B H 0.528066 1.313811 0.260946 0.125 Uiso 0.64(2) 1 calc R U P C 1
H48C H 0.537000 1.249742 0.317132 0.125 Uiso 0.64(2) 1 calc R U P C 1
S12' S 0.5862(4) 1.3233(16) 0.3279(5) 0.072(3) Uani 0.36(2) 1 d D U P C 2
C48' C 0.5568(4) 1.1961(19) 0.2793(6) 0.068(5) Uani 0.36(2) 1 d D U P C 2
H48D H 0.572844 1.122094 0.279292 0.102 Uiso 0.36(2) 1 calc R U P C 2
H48E H 0.541944 1.238279 0.243051 0.102 Uiso 0.36(2) 1 calc R U P C 2
H48F H 0.539220 1.157768 0.288625 0.102 Uiso 0.36(2) 1 calc R U P C 2
C49 C 0.4989(2) 0.6885(8) 0.2893(4) 0.081(2) Uani 0.5 1 d D U P D -1
H49A H 0.523279 0.652529 0.319608 0.122 Uiso 0.5 1 calc R U P D -1
H49B H 0.490005 0.630675 0.257024 0.122 Uiso 0.5 1 calc R U P D -1
H49C H 0.479810 0.687144 0.299123 0.122 Uiso 0.5 1 calc R U P D -1
C50 C 0.5043(7) 0.8336(17) 0.2771(14) 0.068(5) Uani 0.5 1 d D U P D -1
O1 O 0.51870(19) 0.9173(7) 0.3141(3) 0.095(2) Uani 0.5 1 d . U P D -1
C51 C 0.4901(8) 0.870(2) 0.2195(13) 0.083(6) Uani 0.5 1 d . U P D -1
H51A H 0.488785 0.970250 0.215396 0.124 Uiso 0.5 1 calc R U P D -1
H51B H 0.464504 0.830104 0.195383 0.124 Uiso 0.5 1 calc R U P D -1
H51C H 0.507601 0.832046 0.209993 0.124 Uiso 0.5 1 calc R U P D -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C7 104.96(12) . . ?
C2 S2 C14 97.77(11) . . ?
C3 S3 C21 103.00(12) . . ?
C4 S4 C28 103.19(13) . . ?
C35 S5 C5 101.23(13) . . ?
C42 S6 C6 101.21(13) . . ?
C10 S7 C13 103.41(13) . . ?
C24 S8 C27 104.40(14) . . ?
C17 S9 C20 104.49(16) . . ?
C31 S10 C34' 105.4(2) . . ?
C31 S10 C34 107.3(2) . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 S1 118.0(2) . . ?
C2 C1 S1 121.9(2) . . ?
C1 C2 C3 119.3(2) . . ?
C1 C2 S2 119.7(2) . . ?
C3 C2 S2 120.88(19) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 S3 118.0(2) . . ?
C2 C3 S3 121.99(19) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 S4 119.4(2) . . ?
C3 C4 S4 120.5(2) . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 S5 119.9(2) . . ?
C6 C5 S5 120.0(2) . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 S6 119.7(3) . . ?
C5 C6 S6 120.0(2) . . ?
C12 C7 C8 119.4(2) . . ?
C12 C7 S1 116.51(19) . . ?
C8 C7 S1 123.8(2) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.2(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 S7 116.84(18) . . ?
C11 C10 S7 124.3(2) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C7 C12 C11 120.8(2) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
S7 C13 H13A 109.5 . . ?
S7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 119.2(2) . . ?
C15 C14 S2 119.99(19) . . ?
C19 C14 S2 120.8(2) . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 118.7(2) . . ?
C16 C17 S9 124.8(2) . . ?
C18 C17 S9 116.5(2) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
S9 C20 H20A 109.5 . . ?
S9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 119.0(3) . . ?
C26 C21 S3 117.4(2) . . ?
C22 C21 S3 123.42(19) . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 118.5(3) . . ?
C23 C24 S8 125.1(2) . . ?
C25 C24 S8 116.4(2) . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
S8 C27 H27A 109.5 . . ?
S8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.9(3) . . ?
C29 C28 S4 115.7(2) . . ?
C33 C28 S4 125.2(3) . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 118.3(3) . . ?
C32 C31 S10 120.4(3) . . ?
C30 C31 S10 121.2(3) . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C28 C33 C32 120.3(3) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
S10 C34 H34A 109.5 . . ?
S10 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S10 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
S10 C34' H34D 109.5 . . ?
S10 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
S10 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C40 C35 C36 119.5(3) . . ?
C40 C35 S5 120.4(2) . . ?
C36 C35 S5 120.1(3) . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 121.0(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 118.9(3) . . ?
C39 C38 S11 124.8(3) . . ?
C37 C38 S11 116.2(3) . . ?
C39 C38 S11' 119.9(9) . . ?
C37 C38 S11' 120.4(7) . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 120.9(3) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C38 S11 C41 104.1(3) . . ?
S11 C41 H41A 109.5 . . ?
S11 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S11 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41' S11' C38 103.8(10) . . ?
S11' C41' H41D 109.5 . . ?
S11' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
S11' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C43 C42 C47 119.2(3) . . ?
C43 C42 S6 122.6(3) . . ?
C47 C42 S6 117.9(2) . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 118.8(3) . . ?
C46 C45 S12' 125.3(6) . . ?
C44 C45 S12' 115.9(6) . . ?
C46 C45 S12 114.2(4) . . ?
C44 C45 S12 127.1(3) . . ?
C47 C46 C45 120.9(3) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C42 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C42 C47 H47 119.8 . . ?
C48 S12 C45 101.1(4) . . ?
S12 C48 H48A 109.5 . . ?
S12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 S12' C48' 108.8(8) . . ?
S12' C48' H48D 109.5 . . ?
S12' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
S12' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C50 C51 123.5(15) . . ?
O1 C50 C49 118(2) . . ?
C51 C50 C49 118(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.762(3) . ?
S1 C7 1.771(2) . ?
S2 C2 1.778(3) . ?
S2 C14 1.780(2) . ?
S3 C3 1.765(3) . ?
S3 C21 1.770(3) . ?
S4 C4 1.769(3) . ?
S4 C28 1.778(3) . ?
S5 C35 1.785(3) . ?
S5 C5 1.786(3) . ?
S6 C42 1.770(3) . ?
S6 C6 1.772(3) . ?
S7 C10 1.761(2) . ?
S7 C13 1.793(3) . ?
S8 C24 1.755(3) . ?
S8 C27 1.791(4) . ?
S9 C17 1.757(3) . ?
S9 C20 1.783(4) . ?
S10 C31 1.759(3) . ?
S10 C34' 1.840(6) . ?
S10 C34 1.897(6) . ?
C1 C6 1.405(4) . ?
C1 C2 1.406(4) . ?
C2 C3 1.412(4) . ?
C3 C4 1.406(3) . ?
C4 C5 1.398(4) . ?
C5 C6 1.408(4) . ?
C7 C12 1.383(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.378(4) . ?
C14 C19 1.387(4) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.380(4) . ?
C21 C22 1.386(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(4) . ?
C25 C26 1.375(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.378(4) . ?
C28 C33 1.380(4) . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(5) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35 C40 1.372(5) . ?
C35 C36 1.391(4) . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(4) . ?
C38 S11 1.742(6) . ?
C38 S11' 1.86(2) . ?
C39 C40 1.389(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
S11 C41 1.797(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
S11' C41' 1.682(19) . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42 C43 1.384(4) . ?
C42 C47 1.390(5) . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(5) . ?
C45 S12' 1.677(12) . ?
C45 S12 1.820(7) . ?
C46 C47 1.377(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
S12 C48 1.744(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
S12' C48' 1.775(13) . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49 C50 1.497(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O1 1.22(3) . ?
C50 C51 1.491(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 S1 C1 C6 -130.64(19) . . . . ?
C7 S1 C1 C2 54.5(2) . . . . ?
C6 C1 C2 C3 8.1(3) . . . . ?
S1 C1 C2 C3 -177.17(18) . . . . ?
C6 C1 C2 S2 -167.65(18) . . . . ?
S1 C1 C2 S2 7.1(3) . . . . ?
C14 S2 C2 C1 110.5(2) . . . . ?
C14 S2 C2 C3 -65.2(2) . . . . ?
C1 C2 C3 C4 -10.9(3) . . . . ?
S2 C2 C3 C4 164.83(18) . . . . ?
C1 C2 C3 S3 172.45(18) . . . . ?
S2 C2 C3 S3 -11.9(3) . . . . ?
C21 S3 C3 C4 130.06(19) . . . . ?
C21 S3 C3 C2 -53.2(2) . . . . ?
C2 C3 C4 C5 6.7(3) . . . . ?
S3 C3 C4 C5 -176.45(19) . . . . ?
C2 C3 C4 S4 -172.98(18) . . . . ?
S3 C3 C4 S4 3.8(3) . . . . ?
C28 S4 C4 C5 -116.1(2) . . . . ?
C28 S4 C4 C3 63.7(2) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
S4 C4 C5 C6 179.93(19) . . . . ?
C3 C4 C5 S5 174.89(18) . . . . ?
S4 C4 C5 S5 -5.4(3) . . . . ?
C35 S5 C5 C4 108.4(2) . . . . ?
C35 S5 C5 C6 -76.9(2) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
S1 C1 C6 C5 -176.15(19) . . . . ?
C2 C1 C6 S6 176.30(18) . . . . ?
S1 C1 C6 S6 1.4(3) . . . . ?
C4 C5 C6 C1 -3.0(4) . . . . ?
S5 C5 C6 C1 -177.66(18) . . . . ?
C4 C5 C6 S6 179.51(18) . . . . ?
S5 C5 C6 S6 4.8(3) . . . . ?
C42 S6 C6 C1 -68.7(2) . . . . ?
C42 S6 C6 C5 108.8(2) . . . . ?
C1 S1 C7 C12 -158.2(2) . . . . ?
C1 S1 C7 C8 28.2(2) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
S1 C7 C8 C9 173.96(19) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C8 C9 C10 S7 -177.70(19) . . . . ?
C13 S7 C10 C9 -168.9(2) . . . . ?
C13 S7 C10 C11 13.3(3) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
S7 C10 C11 C12 178.3(2) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
S1 C7 C12 C11 -173.7(2) . . . . ?
C10 C11 C12 C7 -0.7(4) . . . . ?
C2 S2 C14 C15 126.3(2) . . . . ?
C2 S2 C14 C19 -55.5(3) . . . . ?
C19 C14 C15 C16 -1.0(4) . . . . ?
S2 C14 C15 C16 177.2(2) . . . . ?
C14 C15 C16 C17 1.7(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C15 C16 C17 S9 179.0(2) . . . . ?
C20 S9 C17 C16 -5.6(3) . . . . ?
C20 S9 C17 C18 174.1(3) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
S9 C17 C18 C19 179.4(3) . . . . ?
C17 C18 C19 C14 1.6(5) . . . . ?
C15 C14 C19 C18 -0.7(4) . . . . ?
S2 C14 C19 C18 -178.9(3) . . . . ?
C3 S3 C21 C26 150.1(2) . . . . ?
C3 S3 C21 C22 -34.1(3) . . . . ?
C26 C21 C22 C23 -2.9(4) . . . . ?
S3 C21 C22 C23 -178.7(2) . . . . ?
C21 C22 C23 C24 1.7(4) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C22 C23 C24 S8 -179.3(2) . . . . ?
C27 S8 C24 C23 9.2(3) . . . . ?
C27 S8 C24 C25 -171.1(2) . . . . ?
C23 C24 C25 C26 -2.6(4) . . . . ?
S8 C24 C25 C26 177.8(2) . . . . ?
C24 C25 C26 C21 1.3(5) . . . . ?
C22 C21 C26 C25 1.4(4) . . . . ?
S3 C21 C26 C25 177.4(2) . . . . ?
C4 S4 C28 C29 -171.2(2) . . . . ?
C4 S4 C28 C33 13.8(3) . . . . ?
C33 C28 C29 C30 1.7(5) . . . . ?
S4 C28 C29 C30 -173.6(2) . . . . ?
C28 C29 C30 C31 -1.4(5) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C29 C30 C31 S10 179.3(2) . . . . ?
C34' S10 C31 C32 31.0(4) . . . . ?
C34 S10 C31 C32 172.6(3) . . . . ?
C34' S10 C31 C30 -148.6(3) . . . . ?
C34 S10 C31 C30 -7.0(3) . . . . ?
C30 C31 C32 C33 1.6(5) . . . . ?
S10 C31 C32 C33 -178.0(3) . . . . ?
C29 C28 C33 C32 -0.4(5) . . . . ?
S4 C28 C33 C32 174.5(3) . . . . ?
C31 C32 C33 C28 -1.3(6) . . . . ?
C5 S5 C35 C40 114.5(3) . . . . ?
C5 S5 C35 C36 -67.3(3) . . . . ?
C40 C35 C36 C37 -0.5(5) . . . . ?
S5 C35 C36 C37 -178.7(2) . . . . ?
C35 C36 C37 C38 0.2(5) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C36 C37 C38 S11 177.0(4) . . . . ?
C36 C37 C38 S11' -169.8(16) . . . . ?
C37 C38 C39 C40 0.4(5) . . . . ?
S11 C38 C39 C40 -176.5(4) . . . . ?
S11' C38 C39 C40 170.0(15) . . . . ?
C36 C35 C40 C39 0.7(5) . . . . ?
S5 C35 C40 C39 178.9(3) . . . . ?
C38 C39 C40 C35 -0.6(5) . . . . ?
C39 C38 S11 C41 -1.4(6) . . . . ?
C37 C38 S11 C41 -178.4(3) . . . . ?
C39 C38 S11' C41' 22(3) . . . . ?
C37 C38 S11' C41' -168.7(12) . . . . ?
C6 S6 C42 C43 -36.0(3) . . . . ?
C6 S6 C42 C47 149.3(2) . . . . ?
C47 C42 C43 C44 1.5(4) . . . . ?
S6 C42 C43 C44 -173.1(2) . . . . ?
C42 C43 C44 C45 0.6(4) . . . . ?
C43 C44 C45 C46 -1.7(4) . . . . ?
C43 C44 C45 S12' 175.8(6) . . . . ?
C43 C44 C45 S12 178.8(4) . . . . ?
C44 C45 C46 C47 0.7(4) . . . . ?
S12' C45 C46 C47 -176.5(7) . . . . ?
S12 C45 C46 C47 -179.7(3) . . . . ?
C45 C46 C47 C42 1.3(4) . . . . ?
C43 C42 C47 C46 -2.4(4) . . . . ?
S6 C42 C47 C46 172.4(2) . . . . ?
C46 C45 S12 C48 -177.1(7) . . . . ?
C44 C45 S12 C48 2.4(7) . . . . ?
C46 C45 S12' C48' 152.3(11) . . . . ?
C44 C45 S12' C48' -24.9(13) . . . . ?
