# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_oDCB
_database_code_depnum_ccdc_archive 'CCDC 1044710'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C39 H31 N O3 S'
_chemical_formula_moiety         'C20 H13 O3 S, C19 H18 N'
_chemical_formula_weight         593.74
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
_space_group_IT_number           130
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,1/2-Y,+Z
5 +Y,+X,1/2+Z
6 1/2-Y,+X,+Z
7 +Y,1/2-X,+Z
8 1/2-Y,1/2-X,1/2+Z
9 -X,-Y,-Z
10 -1/2+X,-Y,-1/2-Z
11 -X,-1/2+Y,-1/2-Z
12 -1/2+X,-1/2+Y,-Z
13 -Y,-X,-1/2-Z
14 -1/2+Y,-X,-Z
15 -Y,-1/2+X,-Z
16 -1/2+Y,-1/2+X,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   25.9455(3)
_cell_length_b                   25.9455(3)
_cell_length_c                   24.2457(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     16321.5(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    87845
_cell_measurement_theta_min      1.656
_cell_measurement_theta_max      27.245
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4992.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_measurement.method       'ω scans'
_diffrn_measurement.details      
' 1.00 degrees, 10.0 sec, detector distance 96.00 mm'
_diffrn_measurement_device_type  'SPring-8 BL26B1'
_diffrn_reflns_number            87845
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_theta_max         27.245
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_full        26.744
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measured_fraction_theta_full 0.840
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_Laue_measured_fraction_full 0.840
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_point_group_measured_fraction_full 0.840
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6314
_reflns_number_gt                4466
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1965
_refine_ls_wR_factor_gt          0.1808
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6314
_refine_ls_number_parameters     398
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1063P)²+9.6595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.74827(3) 0.35347(3) 0.66894(3) 0.0325(2) Uani 1 1 d . . . . .
O1 O 0.69941(8) 0.33503(8) 0.69050(9) 0.0441(5) Uani 1 1 d . . . . .
O2 O 0.78419(8) 0.36763(8) 0.71223(7) 0.0395(5) Uani 1 1 d . . . . .
O3 O 0.77103(8) 0.31826(8) 0.62896(8) 0.0413(5) Uani 1 1 d . . . . .
N1 N 0.74282(9) 0.34998(8) 0.32275(9) 0.0295(5) Uani 1 1 d . . . . .
H1A H 0.7220 0.3277 0.3396 0.035 Uiso 1 1 calc R U . . .
H1B H 0.7748 0.3376 0.3227 0.035 Uiso 1 1 calc R U . . .
H1C H 0.7323 0.3546 0.2882 0.035 Uiso 1 1 calc R U . . .
C1 C 0.68251(14) 0.54810(14) 0.55268(14) 0.0515(9) Uani 1 1 d . . . . .
C2 C 0.64020(15) 0.57389(15) 0.57546(15) 0.0599(10) Uani 1 1 d . . . . .
C3 C 0.61172(16) 0.55430(16) 0.62046(17) 0.0694(12) Uani 1 1 d . . . . .
H3 H 0.6213 0.5230 0.6360 0.083 Uiso 1 1 calc R U . . .
C4 C 0.5705(2) 0.58021(19) 0.6416(2) 0.0958(17) Uani 1 1 d . . . . .
H4 H 0.5533 0.5670 0.6721 0.115 Uiso 1 1 calc R U . . .
C5 C 0.5538(2) 0.6267(2) 0.6177(2) 0.113(2) Uani 1 1 d . . . . .
H5 H 0.5246 0.6432 0.6312 0.136 Uiso 1 1 calc R U . . .
C6 C 0.5799(2) 0.6468(2) 0.5755(2) 0.1013(19) Uani 1 1 d . . . . .
H6 H 0.5690 0.6780 0.5606 0.122 Uiso 1 1 calc R U . . .
C7 C 0.62369(18) 0.62212(17) 0.55269(18) 0.0781(14) Uani 1 1 d . . . . .
C8 C 0.64996(19) 0.64240(19) 0.50707(19) 0.0878(16) Uani 1 1 d . . . . .
H8 H 0.6395 0.6739 0.4925 0.105 Uiso 1 1 calc R U . . .
C9 C 0.69137(16) 0.61666(15) 0.48300(15) 0.0635(11) Uani 1 1 d . . . . .
C10 C 0.71645(16) 0.63623(16) 0.43526(16) 0.0653(11) Uani 1 1 d . . . . .
H10 H 0.7067 0.6681 0.4212 0.078 Uiso 1 1 calc R U . . .
C11 C 0.75366(16) 0.60952(16) 0.41042(16) 0.0624(10) Uani 1 1 d . . . . .
H11 H 0.7688 0.6223 0.3785 0.075 Uiso 1 1 calc R U . . .
C12 C 0.77018(16) 0.56195(15) 0.43224(15) 0.0600(10) Uani 1 1 d . . . . .
H12 H 0.7963 0.5437 0.4147 0.072 Uiso 1 1 calc R U . . .
C13 C 0.74837(13) 0.54249(13) 0.47845(13) 0.0465(8) Uani 1 1 d . . . . .
H13 H 0.7602 0.5113 0.4924 0.056 Uiso 1 1 calc R U . . .
C14 C 0.70819(13) 0.56830(13) 0.50590(13) 0.0466(8) Uani 1 1 d . . . . .
C15 C 0.70102(13) 0.49930(13) 0.57906(13) 0.0478(8) Uani 1 1 d . . . . .
C16 C 0.67922(15) 0.45253(14) 0.56645(14) 0.0551(9) Uani 1 1 d . . . . .
H16 H 0.6538 0.4508 0.5395 0.066 Uiso 1 1 calc R U . . .
C17 C 0.69441(13) 0.40828(13) 0.59310(13) 0.0472(8) Uani 1 1 d . . . . .
H17 H 0.6791 0.3769 0.5843 0.057 Uiso 1 1 calc R U . . .
C18 C 0.73259(11) 0.41045(11) 0.63314(11) 0.0344(7) Uani 1 1 d . . . . .
C19 C 0.75557(13) 0.45642(13) 0.64622(14) 0.0459(8) Uani 1 1 d . . . . .
H19 H 0.7813 0.4579 0.6729 0.055 Uiso 1 1 calc R U . . .
C20 C 0.73956(14) 0.50126(13) 0.61864(15) 0.0542(9) Uani 1 1 d . . . . .
H20 H 0.7550 0.5327 0.6270 0.065 Uiso 1 1 calc R U . . .
C21 C 0.74172(11) 0.40104(11) 0.35308(11) 0.0320(6) Uani 1 1 d . . . . .
C22 C 0.76816(12) 0.44137(12) 0.31603(11) 0.0383(7) Uani 1 1 d . . . . .
C23 C 0.81359(13) 0.42914(13) 0.28813(13) 0.0457(8) Uani 1 1 d . . . . .
H23 H 0.8272 0.3961 0.2907 0.055 Uiso 1 1 calc R U . . .
C24 C 0.83838(16) 0.46606(15) 0.25665(15) 0.0608(10) Uani 1 1 d . . . . .
H24 H 0.8683 0.4576 0.2376 0.073 Uiso 1 1 calc R U . . .
C25 C 0.81863(18) 0.51563(16) 0.25337(16) 0.0709(12) Uani 1 1 d . . . . .
H25 H 0.8357 0.5405 0.2326 0.085 Uiso 1 1 calc R U . . .
C26 C 0.77459(19) 0.52785(15) 0.28032(16) 0.0728(12) Uani 1 1 d . . . . .
H26 H 0.7615 0.5611 0.2780 0.087 Uiso 1 1 calc R U . . .
C27 C 0.74872(16) 0.49070(13) 0.31160(14) 0.0543(9) Uani 1 1 d . . . . .
H27 H 0.7182 0.4993 0.3295 0.065 Uiso 1 1 calc R U . . .
C28 C 0.68484(11) 0.41430(11) 0.36368(11) 0.0347(7) Uani 1 1 d . . . . .
C29 C 0.64731(13) 0.40295(14) 0.32501(13) 0.0482(8) Uani 1 1 d . . . . .
H29 H 0.6567 0.3876 0.2918 0.058 Uiso 1 1 calc R U . . .
C30 C 0.59604(14) 0.41409(15) 0.33493(15) 0.0590(10) Uani 1 1 d . . . . .
H30 H 0.5712 0.4054 0.3088 0.071 Uiso 1 1 calc R U . . .
C31 C 0.58157(14) 0.43774(15) 0.38281(15) 0.0582(10) Uani 1 1 d . . . . .
H31 H 0.5470 0.4449 0.3896 0.070 Uiso 1 1 calc R U . . .
C32 C 0.61851(14) 0.45088(15) 0.42093(14) 0.0579(10) Uani 1 1 d . . . . .
H32 H 0.6090 0.4679 0.4532 0.069 Uiso 1 1 calc R U . . .
C33 C 0.66980(13) 0.43893(13) 0.41154(13) 0.0456(8) Uani 1 1 d . . . . .
H33 H 0.6944 0.4476 0.4378 0.055 Uiso 1 1 calc R U . . .
C34 C 0.77059(11) 0.39325(11) 0.40771(11) 0.0331(7) Uani 1 1 d . . . . .
C35 C 0.81054(12) 0.42523(12) 0.42461(12) 0.0410(7) Uani 1 1 d . . . . .
H35 H 0.8225 0.4510 0.4012 0.049 Uiso 1 1 calc R U . . .
C36 C 0.83286(13) 0.41879(13) 0.47667(13) 0.0478(8) Uani 1 1 d . . . . .
H36 H 0.8595 0.4405 0.4877 0.057 Uiso 1 1 calc R U . . .
C37 C 0.81581(12) 0.38074(13) 0.51156(12) 0.0442(8) Uani 1 1 d . . . . .
H37 H 0.8304 0.3770 0.5464 0.053 Uiso 1 1 calc R U . . .
C38 C 0.77694(12) 0.34819(13) 0.49469(12) 0.0417(8) Uani 1 1 d . . . . .
H38 H 0.7657 0.3220 0.5180 0.050 Uiso 1 1 calc R U . . .
C39 C 0.75455(12) 0.35422(12) 0.44326(12) 0.0374(7) Uani 1 1 d . . . . .
H39 H 0.7284 0.3319 0.4323 0.045 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       DENZO
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.451(2) . ?
S1 O1 1.452(2) . ?
S1 O3 1.457(2) . ?
S1 C18 1.762(3) . ?
N1 C21 1.515(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C2 1.399(5) . ?
C1 C14 1.416(5) . ?
C1 C15 1.498(5) . ?
C2 C3 1.412(5) . ?
C2 C7 1.433(5) . ?
C3 C4 1.362(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.334(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.416(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(6) . ?
C8 C9 1.393(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.422(5) . ?
C9 C14 1.440(5) . ?
C10 C11 1.332(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.410(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.353(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.407(5) . ?
C13 H13 0.9300 . ?
C15 C16 1.373(5) . ?
C15 C20 1.387(5) . ?
C16 C17 1.375(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(5) . ?
C19 C20 1.405(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C34 1.535(4) . ?
C21 C28 1.537(4) . ?
C21 C22 1.540(4) . ?
C22 C27 1.380(5) . ?
C22 C23 1.396(4) . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.354(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.381(4) . ?
C28 C29 1.383(4) . ?
C29 C30 1.382(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.366(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.385(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.390(4) . ?
C34 C39 1.393(4) . ?
C35 C36 1.399(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.384(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?

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
O2 S1 O1 112.56(12) . . ?
O2 S1 O3 112.31(12) . . ?
O1 S1 O3 112.75(13) . . ?
O2 S1 C18 107.00(13) . . ?
O1 S1 C18 104.61(13) . . ?
O3 S1 C18 106.98(12) . . ?
C21 N1 H1A 109.5 . . ?
C21 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C21 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 C1 C14 120.5(3) . . ?
C2 C1 C15 119.2(3) . . ?
C14 C1 C15 120.3(3) . . ?
C1 C2 C3 122.9(3) . . ?
C1 C2 C7 120.0(3) . . ?
C3 C2 C7 117.1(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.9(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 C2 119.1(4) . . ?
C6 C7 C2 119.0(4) . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 C14 119.3(3) . . ?
C10 C9 C14 119.1(4) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C1 123.5(3) . . ?
C13 C14 C9 117.2(3) . . ?
C1 C14 C9 119.3(3) . . ?
C16 C15 C20 118.9(3) . . ?
C16 C15 C1 121.3(3) . . ?
C20 C15 C1 119.7(3) . . ?
C15 C16 C17 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 S1 121.0(2) . . ?
C17 C18 S1 118.4(2) . . ?
C18 C19 C20 118.8(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C15 C20 C19 120.8(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
N1 C21 C34 107.1(2) . . ?
N1 C21 C28 107.2(2) . . ?
C34 C21 C28 110.7(2) . . ?
N1 C21 C22 107.6(2) . . ?
C34 C21 C22 112.0(2) . . ?
C28 C21 C22 111.9(2) . . ?
C27 C22 C23 118.8(3) . . ?
C27 C22 C21 120.8(3) . . ?
C23 C22 C21 120.3(3) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.4(4) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C33 C28 C29 118.0(3) . . ?
C33 C28 C21 121.0(3) . . ?
C29 C28 C21 121.0(3) . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.9(3) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C39 118.3(3) . . ?
C35 C34 C21 122.7(3) . . ?
C39 C34 C21 118.9(3) . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 120.9(3) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?

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
C14 C1 C2 C3 177.0(4) . . . . ?
C15 C1 C2 C3 -4.2(6) . . . . ?
C14 C1 C2 C7 -2.3(6) . . . . ?
C15 C1 C2 C7 176.5(4) . . . . ?
C1 C2 C3 C4 -179.7(5) . . . . ?
C7 C2 C3 C4 -0.4(7) . . . . ?
C2 C3 C4 C5 2.5(9) . . . . ?
C3 C4 C5 C6 -3.1(10) . . . . ?
C4 C5 C6 C7 1.7(10) . . . . ?
C5 C6 C7 C8 177.6(6) . . . . ?
C5 C6 C7 C2 0.4(9) . . . . ?
C1 C2 C7 C8 1.0(7) . . . . ?
C3 C2 C7 C8 -178.3(5) . . . . ?
C1 C2 C7 C6 178.3(5) . . . . ?
C3 C2 C7 C6 -1.0(7) . . . . ?
C6 C7 C8 C9 -176.6(6) . . . . ?
C2 C7 C8 C9 0.6(8) . . . . ?
C7 C8 C9 C10 177.2(5) . . . . ?
C7 C8 C9 C14 -0.9(8) . . . . ?
C8 C9 C10 C11 -175.3(5) . . . . ?
C14 C9 C10 C11 2.7(6) . . . . ?
C9 C10 C11 C12 -2.2(7) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C12 C13 C14 C1 176.6(3) . . . . ?
C12 C13 C14 C9 -0.5(5) . . . . ?
C2 C1 C14 C13 -175.0(4) . . . . ?
C15 C1 C14 C13 6.2(5) . . . . ?
C2 C1 C14 C9 2.0(6) . . . . ?
C15 C1 C14 C9 -176.8(3) . . . . ?
C8 C9 C14 C13 176.8(4) . . . . ?
C10 C9 C14 C13 -1.3(6) . . . . ?
C8 C9 C14 C1 -0.5(6) . . . . ?
C10 C9 C14 C1 -178.5(4) . . . . ?
C2 C1 C15 C16 84.9(5) . . . . ?
C14 C1 C15 C16 -96.3(4) . . . . ?
C2 C1 C15 C20 -92.5(5) . . . . ?
C14 C1 C15 C20 86.3(4) . . . . ?
C20 C15 C16 C17 1.2(6) . . . . ?
C1 C15 C16 C17 -176.3(3) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C16 C17 C18 S1 176.5(3) . . . . ?
O2 S1 C18 C19 3.5(3) . . . . ?
O1 S1 C18 C19 123.1(3) . . . . ?
O3 S1 C18 C19 -117.0(3) . . . . ?
O2 S1 C18 C17 -173.3(2) . . . . ?
O1 S1 C18 C17 -53.7(3) . . . . ?
O3 S1 C18 C17 66.2(3) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
S1 C18 C19 C20 -176.3(3) . . . . ?
C16 C15 C20 C19 -1.1(5) . . . . ?
C1 C15 C20 C19 176.4(3) . . . . ?
C18 C19 C20 C15 0.3(5) . . . . ?
N1 C21 C22 C27 139.8(3) . . . . ?
C34 C21 C22 C27 -102.7(3) . . . . ?
C28 C21 C22 C27 22.3(4) . . . . ?
N1 C21 C22 C23 -42.9(3) . . . . ?
C34 C21 C22 C23 74.6(3) . . . . ?
C28 C21 C22 C23 -160.4(3) . . . . ?
C27 C22 C23 C24 -0.1(5) . . . . ?
C21 C22 C23 C24 -177.4(3) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C23 C22 C27 C26 -0.9(5) . . . . ?
C21 C22 C27 C26 176.4(3) . . . . ?
C25 C26 C27 C22 1.0(6) . . . . ?
N1 C21 C28 C33 144.4(3) . . . . ?
C34 C21 C28 C33 27.9(4) . . . . ?
C22 C21 C28 C33 -97.9(3) . . . . ?
N1 C21 C28 C29 -37.1(4) . . . . ?
C34 C21 C28 C29 -153.6(3) . . . . ?
C22 C21 C28 C29 80.7(3) . . . . ?
C33 C28 C29 C30 -2.5(5) . . . . ?
C21 C28 C29 C30 178.9(3) . . . . ?
C28 C29 C30 C31 1.5(6) . . . . ?
C29 C30 C31 C32 0.7(6) . . . . ?
C30 C31 C32 C33 -1.8(6) . . . . ?
C29 C28 C33 C32 1.3(5) . . . . ?
C21 C28 C33 C32 179.9(3) . . . . ?
C31 C32 C33 C28 0.8(5) . . . . ?
N1 C21 C34 C35 127.7(3) . . . . ?
C28 C21 C34 C35 -115.8(3) . . . . ?
C22 C21 C34 C35 9.9(4) . . . . ?
N1 C21 C34 C39 -55.7(3) . . . . ?
C28 C21 C34 C39 60.9(3) . . . . ?
C22 C21 C34 C39 -173.4(3) . . . . ?
C39 C34 C35 C36 -1.6(5) . . . . ?
C21 C34 C35 C36 175.1(3) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
C36 C37 C38 C39 -1.1(5) . . . . ?
C37 C38 C39 C34 -0.2(5) . . . . ?
C35 C34 C39 C38 1.6(5) . . . . ?
C21 C34 C39 C38 -175.2(3) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O3 . . 15_656 2.842(3) 0.890 1.959 171.8 no
N1 H1B O1 . . 14_666 2.733(3) 0.890 1.862 165.7 no
N1 H1C O2 . . 2_654 2.807(3) 0.890 1.920 174.5 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.002 0.003 -0.004 5476 1283 ' '
2 0.250 0.750 0.250 16 3 ' '
3 0.750 0.250 0.250 16 3 ' '
4 0.250 0.750 0.750 16 3 ' '
5 0.750 0.250 0.750 16 3 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Attempts to refine peaks of residual electron density as guest
atoms were unsuccessful, although this crystal includ ortho_dichlorobenzene.
The data were corrected for disordered
electron density through use of the
SQUEEZE procedure (Sluis, P. van der;
Spek, A. L. Acta Crystallogr. 1990,
A46, 194-201) as implemented in PLATON
(Spek, A.L. Acta Crystallogr. 1990, A46, C34.
PLATON C a multipurpose crystallographic tool.
Utrecht University, Utrecht, The Netherlands).
A total solvent-accessible
void volume of 5540.0 A³ with a total electron count of 1295
(consistent with ca. one molecule of oDCB per formula
characterized by thermo-gravimetric analysis) was found in the unit cell.
;


#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        SPA/TPMA/DCB
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C60
_database_code_depnum_ccdc_archive 'CCDC 1044711'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C60 H45 N1 O3 S'
_chemical_formula_moiety         'C15, C20 H13 3 S, C19 H18 N, C6 H14'
_chemical_formula_weight         860.03
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
_space_group_IT_number           130
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,1/2-Y,+Z
5 +Y,+X,1/2+Z
6 1/2-Y,+X,+Z
7 +Y,1/2-X,+Z
8 1/2-Y,1/2-X,1/2+Z
9 -X,-Y,-Z
10 -1/2+X,-Y,-1/2-Z
11 -X,-1/2+Y,-1/2-Z
12 -1/2+X,-1/2+Y,-Z
13 -Y,-X,-1/2-Z
14 -1/2+Y,-X,-Z
15 -Y,-1/2+X,-Z
16 -1/2+Y,-1/2+X,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   26.77470(10)
_cell_length_b                   26.77470(10)
_cell_length_c                   24.07250(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     17257.20(12)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    147404
_cell_measurement_theta_min      1.904
_cell_measurement_theta_max      32.230
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7456.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           synchrotron
_diffrn_measurement.method       'ω scans'
_diffrn_measurement.details      
' 1.00 degrees, 4.7 sec, detector distance 55.00 mm'
_diffrn_radiation_wavelength     0.80000
_diffrn_measurement_device_type  'BL38B1 at SPring-8'
_diffrn_reflns_number            147404
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_theta_max         32.230
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10678
_reflns_number_gt                7809
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.1138
_refine_ls_wR_factor_ref         0.3735
_refine_ls_wR_factor_gt          0.3480
_refine_ls_number_restraints     1483
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10678
_refine_ls_number_parameters     993
_refine_ls_goodness_of_fit_ref   1.580
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.75118(2) 0.35084(2) 0.33159(2) 0.0395(3) Uani 1 1 d . . . . .
O2 O 0.77442(8) 0.31752(8) 0.37169(7) 0.0480(5) Uani 1 1 d . . . . .
O3 O 0.78509(8) 0.36588(8) 0.28742(7) 0.0487(5) Uani 1 1 d . . . . .
O5 O 0.70457(9) 0.33155(8) 0.30978(9) 0.0559(6) Uani 1 1 d . . . . .
N59 N 0.65265(8) 0.24436(8) 0.32317(9) 0.0373(5) Uani 1 1 d . . . . .
H59A H 0.6731 0.2234 0.3407 0.045 Uiso 1 1 calc R U . . .
H59B H 0.6659 0.2748 0.3230 0.045 Uiso 1 1 calc R U . . .
H59C H 0.6482 0.2340 0.2884 0.045 Uiso 1 1 calc R U . . .
C1 C 0.7366(7) 0.7246(7) 0.1866(10) 0.087(3) Uani 0.25 1 d D U P A -1
C2 C 0.7411(7) 0.7769(7) 0.1866(10) 0.087(3) Uani 0.25 1 d D U P A -1
C3 C 0.7011(7) 0.8067(8) 0.2085(12) 0.080(3) Uani 0.25 1 d D U P A -1
C4 C 0.6590(7) 0.7855(6) 0.2298(7) 0.069(3) Uani 0.25 1 d D U P A -1
C5 C 0.6538(7) 0.7321(6) 0.2307(7) 0.067(3) Uani 0.25 1 d D U P A -1
C6 C 0.6917(8) 0.7026(8) 0.2092(12) 0.083(3) Uani 0.25 1 d D U P A -1
C7 C 0.7058(7) 0.6590(10) 0.2404(10) 0.094(4) Uani 0.25 1 d D U P A -1
C8 C 0.7593(7) 0.6528(10) 0.2329(11) 0.096(4) Uani 0.25 1 d D U P A -1
C9 C 0.7778(7) 0.6962(8) 0.2007(9) 0.094(3) Uani 0.25 1 d D U P A -1
C10 C 0.8221(8) 0.7183(7) 0.2166(9) 0.101(4) Uani 0.25 1 d D U P A -1
C11 C 0.8287(7) 0.7715(7) 0.2155(9) 0.099(4) Uani 0.25 1 d D U P A -1
C12 C 0.7874(6) 0.8001(7) 0.2011(10) 0.093(3) Uani 0.25 1 d D U P A -1
C13 C 0.7761(7) 0.8450(9) 0.2335(10) 0.092(4) Uani 0.25 1 d D U P A -1
C14 C 0.7227(7) 0.8490(9) 0.2380(9) 0.086(4) Uani 0.25 1 d D U P A -1
C15 C 0.7022(7) 0.8670(9) 0.2870(7) 0.080(3) Uani 0.25 1 d D U P A -1
C16 C 0.6576(7) 0.8436(7) 0.3090(7) 0.074(3) Uani 0.25 1 d D U P A -1
C17 C 0.6376(9) 0.8036(7) 0.2819(7) 0.073(3) Uani 0.25 1 d D U P A -1
C18 C 0.6191(7) 0.7614(6) 0.3122(6) 0.075(3) Uani 0.25 1 d D U P A -1
C19 C 0.6293(8) 0.7170(6) 0.2821(7) 0.074(3) Uani 0.25 1 d D U P A -1
C20 C 0.6441(8) 0.6745(7) 0.3108(7) 0.082(3) Uani 0.25 1 d D U P A -1
C21 C 0.6828(8) 0.6432(9) 0.2883(8) 0.091(4) Uani 0.25 1 d D U P A -1
C22 C 0.7130(8) 0.6239(13) 0.3331(8) 0.096(4) Uani 0.25 1 d D U P A -1
C23 C 0.7648(7) 0.6197(13) 0.3258(9) 0.102(4) Uani 0.25 1 d D U P A -1
C24 C 0.7890(8) 0.6353(13) 0.2752(9) 0.103(4) Uani 0.25 1 d D U P A -1
C25 C 0.8365(10) 0.6584(10) 0.2893(9) 0.104(4) Uani 0.25 1 d D U P A -1
C26 C 0.8539(9) 0.6987(7) 0.2608(9) 0.101(4) Uani 0.25 1 d D U P A -1
C27 C 0.8764(8) 0.7404(7) 0.2900(7) 0.095(3) Uani 0.25 1 d D U P A -1
C28 C 0.8599(10) 0.7855(7) 0.2620(9) 0.096(4) Uani 0.25 1 d D U P A -1
C29 C 0.8499(9) 0.8279(8) 0.2924(8) 0.087(3) Uani 0.25 1 d D U P A -1
C30 C 0.8075(8) 0.8583(12) 0.2772(9) 0.086(4) Uani 0.25 1 d D U P A -1
C31 C 0.7863(7) 0.8765(10) 0.3286(8) 0.080(3) Uani 0.25 1 d D U P A -1
C32 C 0.7343(6) 0.8801(9) 0.3329(7) 0.077(3) Uani 0.25 1 d D U P A -1
C33 C 0.7088(6) 0.8658(8) 0.3844(7) 0.072(3) Uani 0.25 1 d D U P A -1
C34 C 0.6620(7) 0.8426(7) 0.3686(7) 0.076(3) Uani 0.25 1 d D U P A -1
C35 C 0.6453(8) 0.8014(6) 0.3982(7) 0.080(3) Uani 0.25 1 d D U P A -1
C36 C 0.6226(8) 0.7603(6) 0.3697(6) 0.087(3) Uani 0.25 1 d D U P A -1
C37 C 0.6380(9) 0.7158(6) 0.4007(8) 0.090(3) Uani 0.25 1 d D U P A -1
C38 C 0.6492(9) 0.6744(8) 0.3708(7) 0.088(3) Uani 0.25 1 d D U P A -1
C39 C 0.6917(9) 0.6426(12) 0.3845(9) 0.093(4) Uani 0.25 1 d D U P A -1
C40 C 0.7257(7) 0.6556(10) 0.4243(10) 0.099(4) Uani 0.25 1 d D U P A -1
C41 C 0.7800(7) 0.6516(11) 0.4192(10) 0.101(4) Uani 0.25 1 d D U P A -1
C42 C 0.7996(8) 0.6323(10) 0.3707(8) 0.103(4) Uani 0.25 1 d D U P A -1
C43 C 0.8433(8) 0.6587(9) 0.3481(8) 0.101(4) Uani 0.25 1 d D U P A -1
C44 C 0.8638(11) 0.6973(8) 0.3780(8) 0.098(4) Uani 0.25 1 d D U P A -1
C45 C 0.8801(9) 0.7396(7) 0.3465(7) 0.091(3) Uani 0.25 1 d D U P A -1
C46 C 0.8698(11) 0.7842(7) 0.3790(8) 0.086(3) Uani 0.25 1 d D U P A -1
C47 C 0.8550(8) 0.8267(7) 0.3519(8) 0.083(3) Uani 0.25 1 d D U P A -1
C48 C 0.8158(7) 0.8581(8) 0.3747(7) 0.080(3) Uani 0.25 1 d D U P A -1
C49 C 0.7913(6) 0.8430(8) 0.4227(8) 0.078(3) Uani 0.25 1 d D U P A -1
C50 C 0.7372(6) 0.8476(8) 0.4272(9) 0.075(3) Uani 0.25 1 d D U P A -1
C51 C 0.7191(6) 0.8045(7) 0.4594(8) 0.076(3) Uani 0.25 1 d D U P A -1
C52 C 0.6743(6) 0.7834(6) 0.4450(8) 0.085(3) Uani 0.25 1 d D U P A -1
C53 C 0.6722(7) 0.7288(6) 0.4457(8) 0.092(3) Uani 0.25 1 d D U P A -1
C54 C 0.7131(6) 0.7003(7) 0.4587(10) 0.092(3) Uani 0.25 1 d D U P A -1
C55 C 0.7600(7) 0.7216(7) 0.4741(10) 0.092(3) Uani 0.25 1 d D U P A -1
C56 C 0.8004(8) 0.6922(9) 0.4514(13) 0.096(4) Uani 0.25 1 d D U P A -1
C57 C 0.8425(11) 0.7151(8) 0.4297(11) 0.094(4) Uani 0.25 1 d D U P A -1
C58 C 0.8452(11) 0.7700(7) 0.4302(11) 0.086(3) Uani 0.25 1 d D U P A -1
C59 C 0.8065(7) 0.7975(7) 0.4520(10) 0.078(3) Uani 0.25 1 d D U P A -1
C60 C 0.7618(6) 0.7750(7) 0.4739(9) 0.082(3) Uani 0.25 1 d D U P A -1
C61 C 0.67893(17) 0.53064(14) 0.45905(16) 0.0704(10) Uani 1 1 d . . . . .
C62 C 0.63357(18) 0.55116(16) 0.4432(2) 0.0823(12) Uani 1 1 d . . . . .
C63 C 0.60598(18) 0.53626(18) 0.3953(2) 0.0844(12) Uani 1 1 d . . . . .
H63 H 0.6181 0.5101 0.3739 0.101 Uiso 1 1 calc R U . . .
C64 C 0.5633(2) 0.5583(2) 0.3800(3) 0.116(2) Uani 1 1 d . . . . .
H64 H 0.5464 0.5467 0.3489 0.139 Uiso 1 1 calc R U . . .
C65 C 0.5433(3) 0.5994(3) 0.4105(4) 0.133(3) Uani 1 1 d . . . . .
H65 H 0.5143 0.6154 0.3987 0.160 Uiso 1 1 calc R U . . .
C66 C 0.5670(2) 0.6141(2) 0.4559(3) 0.1094(18) Uani 1 1 d . . . . .
H66 H 0.5534 0.6400 0.4766 0.131 Uiso 1 1 calc R U . . .
C67 C 0.6120(2) 0.59224(18) 0.4742(2) 0.0921(14) Uani 1 1 d . . . . .
C68 C 0.6383(2) 0.61028(19) 0.5193(2) 0.0939(15) Uani 1 1 d . . . . .
H68 H 0.6243 0.6357 0.5404 0.113 Uiso 1 1 calc R U . . .
C69 C 0.6850(2) 0.59190(17) 0.53432(19) 0.0853(13) Uani 1 1 d . . . . .
C70 C 0.7135(3) 0.6128(2) 0.5785(2) 0.1019(17) Uani 1 1 d . . . . .
H70 H 0.7005 0.6397 0.5983 0.122 Uiso 1 1 calc R U . . .
C71 C 0.7581(3) 0.5949(2) 0.59227(19) 0.0989(17) Uani 1 1 d . . . . .
H71 H 0.7767 0.6104 0.6199 0.119 Uiso 1 1 calc R U . . .
C72 C 0.7767(2) 0.55324(17) 0.56553(17) 0.0870(13) Uani 1 1 d . . . . .
H72 H 0.8061 0.5388 0.5784 0.104 Uiso 1 1 calc R U . . .
C73 C 0.75344(17) 0.53288(14) 0.52120(14) 0.0680(10) Uani 1 1 d . . . . .
H73 H 0.7686 0.5069 0.5019 0.082 Uiso 1 1 calc R U . . .
C74 C 0.70587(19) 0.55079(14) 0.50363(15) 0.0746(11) Uani 1 1 d . . . . .
C75 C 0.69963(15) 0.48528(15) 0.42738(13) 0.0642(9) Uani 1 1 d . . . . .
C76 C 0.67605(16) 0.44161(15) 0.43269(14) 0.0674(9) Uani 1 1 d . . . . .
H76 H 0.6483 0.4390 0.4558 0.081 Uiso 1 1 calc R U . . .
C77 C 0.69287(15) 0.40053(14) 0.40399(13) 0.0627(8) Uani 1 1 d . . . . .
H77 H 0.6770 0.3699 0.4081 0.075 Uiso 1 1 calc R U . . .
C78 C 0.73458(12) 0.40521(11) 0.36819(10) 0.0486(6) Uani 1 1 d . . . . .
C79 C 0.75845(15) 0.44867(13) 0.36264(14) 0.0638(8) Uani 1 1 d . . . . .
H79 H 0.7859 0.4517 0.3392 0.077 Uiso 1 1 calc R U . . .
C80 C 0.74066(17) 0.49046(14) 0.39386(16) 0.0702(10) Uani 1 1 d . . . . .
H80 H 0.7569 0.5211 0.3914 0.084 Uiso 1 1 calc R U . . .
C81 C 0.60282(9) 0.24569(10) 0.35274(9) 0.0380(5) Uani 1 1 d . . . . .
C82 C 0.58766(10) 0.19129(10) 0.36381(10) 0.0417(6) Uani 1 1 d . . . . .
C83 C 0.56098(12) 0.17871(12) 0.41119(11) 0.0511(7) Uani 1 1 d . . . . .
H83 H 0.5527 0.2034 0.4368 0.061 Uiso 1 1 calc R U . . .
C84 C 0.54636(15) 0.12923(14) 0.42088(13) 0.0637(9) Uani 1 1 d . . . . .
H84 H 0.5273 0.1216 0.4520 0.076 Uiso 1 1 calc R U . . .
C85 C 0.55998(16) 0.09187(14) 0.38472(16) 0.0699(9) Uani 1 1 d . . . . .
H85 H 0.5516 0.0588 0.3920 0.084 Uiso 1 1 calc R U . . .
C86 C 0.58628(16) 0.10423(14) 0.33741(17) 0.0732(10) Uani 1 1 d . . . . .
H86 H 0.5951 0.0794 0.3123 0.088 Uiso 1 1 calc R U . . .
C87 C 0.59979(14) 0.15345(13) 0.32697(13) 0.0582(8) Uani 1 1 d . . . . .
H87 H 0.6173 0.1611 0.2947 0.070 Uiso 1 1 calc R U . . .
C88 C 0.61065(10) 0.27393(10) 0.40774(9) 0.0390(5) Uani 1 1 d . . . . .
C89 C 0.58109(12) 0.31364(12) 0.42337(10) 0.0498(7) Uani 1 1 d . . . . .
H89 H 0.5569 0.3258 0.3992 0.060 Uiso 1 1 calc R U . . .
C90 C 0.58748(13) 0.33581(13) 0.47558(11) 0.0568(8) Uani 1 1 d . . . . .
H90 H 0.5671 0.3623 0.4861 0.068 Uiso 1 1 calc R U . . .
C91 C 0.62351(13) 0.31873(12) 0.51138(10) 0.0530(7) Uani 1 1 d . . . . .
H91 H 0.6275 0.3335 0.5460 0.064 Uiso 1 1 calc R U . . .
C92 C 0.65347(12) 0.27984(12) 0.49580(10) 0.0502(7) Uani 1 1 d . . . . .
H92 H 0.6780 0.2684 0.5200 0.060 Uiso 1 1 calc R U . . .
C93 C 0.64762(11) 0.25721(11) 0.44421(10) 0.0442(6) Uani 1 1 d . . . . .
H93 H 0.6684 0.2309 0.4340 0.053 Uiso 1 1 calc R U . . .
C94 C 0.56576(10) 0.27266(11) 0.31428(9) 0.0429(6) Uani 1 1 d . . . . .
C95 C 0.51702(13) 0.25664(15) 0.31045(14) 0.0635(9) Uani 1 1 d . . . . .
H95 H 0.5066 0.2286 0.3300 0.076 Uiso 1 1 calc R U . . .
C96 C 0.48333(14) 0.28288(19) 0.27688(18) 0.0798(12) Uani 1 1 d . . . . .
H96 H 0.4502 0.2726 0.2754 0.096 Uiso 1 1 calc R U . . .
C97 C 0.49772(15) 0.32263(18) 0.24672(15) 0.0734(11) Uani 1 1 d . . . . .
H97 H 0.4750 0.3390 0.2238 0.088 Uiso 1 1 calc R U . . .
C98 C 0.54672(14) 0.33902(15) 0.25004(13) 0.0629(8) Uani 1 1 d . . . . .
H98 H 0.5570 0.3666 0.2296 0.075 Uiso 1 1 calc R U . . .
C99 C 0.58036(12) 0.31411(12) 0.28394(11) 0.0523(7) Uani 1 1 d . . . . .
H99 H 0.6131 0.3254 0.2863 0.063 Uiso 1 1 calc R U . . .
C100 C 0.6413(7) 0.9755(5) 0.2646(6) 0.250(7) Uani 1 1 d D U . . .
H10A H 0.6174 0.9640 0.2915 0.300 Uiso 1 1 calc R U . . .
H10B H 0.6399 1.0113 0.2623 0.300 Uiso 1 1 calc R U . . .
H10C H 0.6742 0.9654 0.2757 0.300 Uiso 1 1 calc R U . . .
C101 C 0.6290(6) 0.9528(5) 0.2073(5) 0.224(5) Uani 1 1 d D U . . .
H10D H 0.6460 0.9211 0.2031 0.268 Uiso 1 1 calc R U . . .
H10E H 0.6405 0.9750 0.1781 0.268 Uiso 1 1 calc R U . . .
C102 C 0.5715(6) 0.9451(6) 0.2024(6) 0.261(7) Uani 1 1 d D U . . .
H10F H 0.5606 0.9216 0.2306 0.313 Uiso 1 1 calc R U . . .
H10G H 0.5546 0.9766 0.2091 0.313 Uiso 1 1 calc R U . . .
C103 C 0.5581(7) 0.9269(6) 0.1497(7) 0.290(9) Uani 1 1 d D U . . .
H10H H 0.5677 0.8921 0.1471 0.348 Uiso 1 1 calc R U . . .
H10I H 0.5766 0.9452 0.1217 0.348 Uiso 1 1 calc R U . . .
C104 C 0.5003(8) 0.9317(7) 0.1371(10) 0.346(11) Uani 1 1 d D U . . .
H10J H 0.4894 0.9025 0.1166 0.415 Uiso 1 1 calc R U . . .
H10K H 0.4821 0.9325 0.1719 0.415 Uiso 1 1 calc R U . . .
C105 C 0.4879(13) 0.9785(13) 0.1037(17) 0.60(3) Uani 1 1 d D U . . .
H10L H 0.4525 0.9798 0.0970 0.719 Uiso 1 1 calc R U . . .
H10M H 0.4980 1.0075 0.1241 0.719 Uiso 1 1 calc R U . . .
H10N H 0.5052 0.9775 0.0688 0.719 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       DENZO
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O5 1.449(2) . ?
S1 O2 1.4543(19) . ?
S1 O3 1.4551(19) . ?
S1 C78 1.759(3) . ?
N59 C81 1.513(3) . ?
N59 H59A 0.8900 . ?
N59 H59B 0.8900 . ?
N59 H59C 0.8900 . ?
C1 C9 1.38(3) . ?
C1 C2 1.405(14) . ?
C1 C6 1.445(17) . ?
C2 C12 1.429(17) . ?
C2 C3 1.438(16) . ?
C3 C4 1.363(16) . ?
C3 C14 1.455(16) . ?
C4 C5 1.437(15) . ?
C4 C17 1.459(16) . ?
C5 C6 1.386(16) . ?
C5 C19 1.457(16) . ?
C6 C7 1.438(17) . ?
C7 C21 1.372(16) . ?
C7 C8 1.454(17) . ?
C8 C24 1.376(17) . ?
C8 C9 1.480(17) . ?
C9 C10 1.378(16) . ?
C10 C11 1.436(16) . ?
C10 C26 1.461(17) . ?
C11 C12 1.390(16) . ?
C11 C28 1.446(16) . ?
C12 C13 1.466(16) . ?
C13 C30 1.393(16) . ?
C13 C14 1.439(16) . ?
C14 C15 1.388(16) . ?
C15 C32 1.443(16) . ?
C15 C16 1.449(16) . ?
C16 C17 1.363(15) . ?
C16 C34 1.441(15) . ?
C17 C18 1.433(16) . ?
C18 C36 1.387(15) . ?
C18 C19 1.418(16) . ?
C19 C20 1.389(15) . ?
C20 C21 1.439(16) . ?
C20 C38 1.451(16) . ?
C21 C22 1.444(17) . ?
C22 C23 1.403(16) . ?
C22 C39 1.450(17) . ?
C23 C24 1.442(17) . ?
C23 C42 1.466(17) . ?
C24 C25 1.456(17) . ?
C25 C26 1.360(16) . ?
C25 C43 1.426(17) . ?
C26 C27 1.449(16) . ?
C27 C45 1.363(16) . ?
C27 C28 1.454(16) . ?
C28 C29 1.377(16) . ?
C29 C47 1.440(16) . ?
C29 C30 1.443(17) . ?
C30 C31 1.446(16) . ?
C31 C32 1.399(15) . ?
C31 C48 1.448(16) . ?
C32 C33 1.465(16) . ?
C33 C50 1.373(15) . ?
C33 C34 1.449(16) . ?
C34 C35 1.386(16) . ?
C35 C36 1.431(16) . ?
C35 C52 1.450(16) . ?
C36 C37 1.467(16) . ?
C37 C38 1.354(16) . ?
C37 C53 1.461(16) . ?
C38 C39 1.461(17) . ?
C39 C40 1.365(17) . ?
C40 C41 1.463(17) . ?
C40 C54 1.494(16) . ?
C41 C42 1.383(16) . ?
C41 C56 1.443(17) . ?
C42 C43 1.470(17) . ?
C43 C44 1.374(16) . ?
C44 C45 1.432(17) . ?
C44 C57 1.449(17) . ?
C45 C46 1.456(16) . ?
C46 C47 1.370(16) . ?
C46 C58 1.449(17) . ?
C47 C48 1.451(16) . ?
C48 C49 1.387(16) . ?
C49 C50 1.458(16) . ?
C49 C59 1.466(16) . ?
C50 C51 1.473(16) . ?
C51 C52 1.369(15) . ?
C51 C60 1.434(16) . ?
C52 C53 1.464(16) . ?
C53 C54 1.369(16) . ?
C54 C55 1.428(17) . ?
C55 C60 1.431(14) . ?
C55 C56 1.446(17) . ?
C56 C57 1.386(17) . ?
C57 C58 1.470(17) . ?
C58 C59 1.377(16) . ?
C59 C60 1.439(16) . ?
C61 C62 1.387(7) . ?
C61 C74 1.401(6) . ?
C61 C75 1.537(5) . ?
C62 C63 1.425(7) . ?
C62 C67 1.449(6) . ?
C63 C64 1.337(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.426(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.325(11) . ?
C65 H65 0.9300 . ?
C66 C67 1.409(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.382(8) . ?
C68 C69 1.391(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.423(8) . ?
C69 C74 1.438(6) . ?
C70 C71 1.328(9) . ?
C70 H70 0.9300 . ?
C71 C72 1.381(8) . ?
C71 H71 0.9300 . ?
C72 C73 1.351(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.425(7) . ?
C73 H73 0.9300 . ?
C75 C76 1.335(6) . ?
C75 C80 1.370(6) . ?
C76 C77 1.375(5) . ?
C76 H76 0.9300 . ?
C77 C78 1.416(5) . ?
C77 H77 0.9300 . ?
C78 C79 1.334(5) . ?
C79 C80 1.430(5) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 C82 1.535(4) . ?
C81 C94 1.537(3) . ?
C81 C88 1.539(3) . ?
C82 C87 1.385(4) . ?
C82 C83 1.387(4) . ?
C83 C84 1.401(5) . ?
C83 H83 0.9300 . ?
C84 C85 1.375(5) . ?
C84 H84 0.9300 . ?
C85 C86 1.379(5) . ?
C85 H85 0.9300 . ?
C86 C87 1.390(5) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 C89 1.378(4) . ?
C88 C93 1.397(4) . ?
C89 C90 1.400(4) . ?
C89 H89 0.9300 . ?
C90 C91 1.372(5) . ?
C90 H90 0.9300 . ?
C91 C92 1.367(5) . ?
C91 H91 0.9300 . ?
C92 C93 1.391(3) . ?
C92 H92 0.9300 . ?
C93 H93 0.9300 . ?
C94 C95 1.377(4) . ?
C94 C99 1.385(4) . ?
C95 C96 1.400(5) . ?
C95 H95 0.9300 . ?
C96 C97 1.345(6) . ?
C96 H96 0.9300 . ?
C97 C98 1.386(6) . ?
C97 H97 0.9300 . ?
C98 C99 1.386(4) . ?
C98 H98 0.9300 . ?
C99 H99 0.9300 . ?
C100 C101 1.543(14) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 C102 1.560(15) . ?
C101 H10D 0.9700 . ?
C101 H10E 0.9700 . ?
C102 C103 1.405(16) . ?
C102 H10F 0.9700 . ?
C102 H10G 0.9700 . ?
C103 C104 1.583(16) . ?
C103 H10H 0.9700 . ?
C103 H10I 0.9700 . ?
C104 C105 1.526(17) . ?
C104 H10J 0.9700 . ?
C104 H10K 0.9700 . ?
C105 H10L 0.9600 . ?
C105 H10M 0.9600 . ?
C105 H10N 0.9600 . ?

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
O5 S1 O2 112.98(13) . . ?
O5 S1 O3 111.79(12) . . ?
O2 S1 O3 112.82(12) . . ?
O5 S1 C78 105.02(15) . . ?
O2 S1 C78 106.47(11) . . ?
O3 S1 C78 107.14(14) . . ?
C81 N59 H59A 109.5 . . ?
C81 N59 H59B 109.5 . . ?
H59A N59 H59B 109.5 . . ?
C81 N59 H59C 109.5 . . ?
H59A N59 H59C 109.5 . . ?
H59B N59 H59C 109.5 . . ?
C9 C1 C2 119(2) . . ?
C9 C1 C6 110.3(15) . . ?
C2 C1 C6 119(2) . . ?
C1 C2 C12 121(2) . . ?
C1 C2 C3 119.2(19) . . ?
C12 C2 C3 108.4(14) . . ?
C4 C3 C2 121.5(17) . . ?
C4 C3 C14 118.0(17) . . ?
C2 C3 C14 108.3(15) . . ?
C3 C4 C5 120.1(15) . . ?
C3 C4 C17 120.6(16) . . ?
C5 C4 C17 106.2(13) . . ?
C6 C5 C4 119.4(15) . . ?
C6 C5 C19 119.3(15) . . ?
C4 C5 C19 109.4(13) . . ?
C5 C6 C7 117.4(18) . . ?
C5 C6 C1 121.1(17) . . ?
C7 C6 C1 108.0(16) . . ?
C21 C7 C6 124.7(17) . . ?
C21 C7 C8 120.7(17) . . ?
C6 C7 C8 106.6(14) . . ?
C24 C8 C7 121.0(19) . . ?
C24 C8 C9 117.5(18) . . ?
C7 C8 C9 107.8(15) . . ?
C10 C9 C1 121.2(17) . . ?
C10 C9 C8 118.6(16) . . ?
C1 C9 C8 107.0(14) . . ?
C9 C10 C11 121.9(17) . . ?
C9 C10 C26 123.3(16) . . ?
C11 C10 C26 107.3(14) . . ?
C12 C11 C10 116.9(16) . . ?
C12 C11 C28 120.6(16) . . ?
C10 C11 C28 108.4(15) . . ?
C11 C12 C2 120.8(15) . . ?
C11 C12 C13 119.0(16) . . ?
C2 C12 C13 108.0(13) . . ?
C30 C13 C14 121.7(17) . . ?
C30 C13 C12 119.1(17) . . ?
C14 C13 C12 107.8(14) . . ?
C15 C14 C13 118.8(16) . . ?
C15 C14 C3 121.9(17) . . ?
C13 C14 C3 107.6(14) . . ?
C14 C15 C32 120.0(15) . . ?
C14 C15 C16 119.0(15) . . ?
C32 C15 C16 108.5(13) . . ?
C17 C16 C34 119.7(14) . . ?
C17 C16 C15 119.2(15) . . ?
C34 C16 C15 107.7(13) . . ?
C16 C17 C18 120.7(14) . . ?
C16 C17 C4 121.2(15) . . ?
C18 C17 C4 108.1(13) . . ?
C36 C18 C19 118.6(14) . . ?
C36 C18 C17 120.1(14) . . ?
C19 C18 C17 109.5(13) . . ?
C20 C19 C18 119.2(14) . . ?
C20 C19 C5 121.4(15) . . ?
C18 C19 C5 106.8(13) . . ?
C19 C20 C21 119.6(15) . . ?
C19 C20 C38 121.6(15) . . ?
C21 C20 C38 108.0(14) . . ?
C7 C21 C20 117.5(17) . . ?
C7 C21 C22 119.2(17) . . ?
C20 C21 C22 109.2(15) . . ?
C23 C22 C21 119.2(19) . . ?
C23 C22 C39 121(2) . . ?
C21 C22 C39 107.1(15) . . ?
C22 C23 C24 122(2) . . ?
C22 C23 C42 121.3(19) . . ?
C24 C23 C42 105.6(15) . . ?
C8 C24 C23 117.8(19) . . ?
C8 C24 C25 122.2(19) . . ?
C23 C24 C25 108.6(16) . . ?
C26 C25 C43 116.9(18) . . ?
C26 C25 C24 121.2(19) . . ?
C43 C25 C24 110.2(15) . . ?
C25 C26 C27 120.6(17) . . ?
C25 C26 C10 117.0(17) . . ?
C27 C26 C10 108.6(14) . . ?
C45 C27 C26 120.0(16) . . ?
C45 C27 C28 119.8(16) . . ?
C26 C27 C28 106.8(13) . . ?
C29 C28 C11 121.0(17) . . ?
C29 C28 C27 119.9(16) . . ?
C11 C28 C27 108.6(14) . . ?
C28 C29 C47 119.5(16) . . ?
C28 C29 C30 118.8(17) . . ?
C47 C29 C30 109.8(14) . . ?
C13 C30 C29 121.5(18) . . ?
C13 C30 C31 119.6(18) . . ?
C29 C30 C31 106.5(14) . . ?
C32 C31 C30 118.6(17) . . ?
C32 C31 C48 120.6(16) . . ?
C30 C31 C48 109.0(14) . . ?
C31 C32 C15 121.2(15) . . ?
C31 C32 C33 120.6(15) . . ?
C15 C32 C33 107.8(13) . . ?
C50 C33 C34 121.6(16) . . ?
C50 C33 C32 118.0(15) . . ?
C34 C33 C32 107.1(12) . . ?
C35 C34 C16 120.0(15) . . ?
C35 C34 C33 119.1(15) . . ?
C16 C34 C33 108.9(13) . . ?
C34 C35 C36 120.1(15) . . ?
C34 C35 C52 119.3(15) . . ?
C36 C35 C52 110.2(13) . . ?
C18 C36 C35 119.5(15) . . ?
C18 C36 C37 123.0(15) . . ?
C35 C36 C37 105.1(12) . . ?
C38 C37 C53 116.8(16) . . ?
C38 C37 C36 117.1(16) . . ?
C53 C37 C36 111.1(14) . . ?
C37 C38 C20 120.5(16) . . ?
C37 C38 C39 122.0(17) . . ?
C20 C38 C39 107.3(14) . . ?
C40 C39 C22 115.2(19) . . ?
C40 C39 C38 122(2) . . ?
C22 C39 C38 108.4(15) . . ?
C39 C40 C41 125.8(18) . . ?
C39 C40 C54 116.4(16) . . ?
C41 C40 C54 109.2(14) . . ?
C42 C41 C56 126.2(18) . . ?
C42 C41 C40 118.4(17) . . ?
C56 C41 C40 106.1(15) . . ?
C41 C42 C23 117.8(18) . . ?
C41 C42 C43 115.9(18) . . ?
C23 C42 C43 110.2(15) . . ?
C44 C43 C25 125.1(18) . . ?
C44 C43 C42 118.9(17) . . ?
C25 C43 C42 105.2(14) . . ?
C43 C44 C45 116.0(17) . . ?
C43 C44 C57 122.8(18) . . ?
C45 C44 C57 108.3(15) . . ?
C27 C45 C44 121.3(16) . . ?
C27 C45 C46 120.7(16) . . ?
C44 C45 C46 107.9(14) . . ?
C47 C46 C58 119.5(17) . . ?
C47 C46 C45 118.7(16) . . ?
C58 C46 C45 109.1(15) . . ?
C46 C47 C29 121.3(16) . . ?
C46 C47 C48 120.7(16) . . ?
C29 C47 C48 107.1(13) . . ?
C49 C48 C31 118.7(15) . . ?
C49 C48 C47 119.2(16) . . ?
C31 C48 C47 107.6(14) . . ?
C48 C49 C50 120.4(15) . . ?
C48 C49 C59 120.8(16) . . ?
C50 C49 C59 108.0(13) . . ?
C33 C50 C49 121.7(16) . . ?
C33 C50 C51 119.4(15) . . ?
C49 C50 C51 107.6(13) . . ?
C52 C51 C60 122.2(14) . . ?
C52 C51 C50 118.6(14) . . ?
C60 C51 C50 107.2(13) . . ?
C51 C52 C35 121.9(14) . . ?
C51 C52 C53 116.3(15) . . ?
C35 C52 C53 108.7(13) . . ?
C54 C53 C37 122.5(15) . . ?
C54 C53 C52 121.9(16) . . ?
C37 C53 C52 104.6(13) . . ?
C53 C54 C55 122.6(15) . . ?
C53 C54 C40 120.0(16) . . ?
C55 C54 C40 105.4(13) . . ?
C54 C55 C60 115.4(17) . . ?
C54 C55 C56 110.0(14) . . ?
C60 C55 C56 121(2) . . ?
C57 C56 C41 116.1(19) . . ?
C57 C56 C55 120.7(19) . . ?
C41 C56 C55 109.2(16) . . ?
C56 C57 C44 119.8(19) . . ?
C56 C57 C58 118.7(19) . . ?
C44 C57 C58 108.5(15) . . ?
C59 C58 C46 121.7(19) . . ?
C59 C58 C57 120.0(18) . . ?
C46 C58 C57 106.2(15) . . ?
C58 C59 C60 122.8(17) . . ?
C58 C59 C49 118.1(17) . . ?
C60 C59 C49 107.1(14) . . ?
C55 C60 C51 121.5(17) . . ?
C55 C60 C59 116.6(18) . . ?
C51 C60 C59 110.1(13) . . ?
C62 C61 C74 120.6(4) . . ?
C62 C61 C75 119.5(4) . . ?
C74 C61 C75 119.9(4) . . ?
C61 C62 C63 124.5(4) . . ?
C61 C62 C67 120.5(5) . . ?
C63 C62 C67 115.0(5) . . ?
C64 C63 C62 122.8(5) . . ?
C64 C63 H63 118.6 . . ?
C62 C63 H63 118.6 . . ?
C63 C64 C65 121.3(7) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C66 C65 C64 118.2(7) . . ?
C66 C65 H65 120.9 . . ?
C64 C65 H65 120.9 . . ?
C65 C66 C67 123.0(6) . . ?
C65 C66 H66 118.5 . . ?
C67 C66 H66 118.5 . . ?
C68 C67 C66 122.4(5) . . ?
C68 C67 C62 117.8(5) . . ?
C66 C67 C62 119.6(6) . . ?
C67 C68 C69 122.7(5) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
C68 C69 C70 122.5(5) . . ?
C68 C69 C74 119.0(5) . . ?
C70 C69 C74 118.5(5) . . ?
C71 C70 C69 121.7(5) . . ?
C71 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C70 C71 C72 120.0(5) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 121.8(6) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C72 C73 C74 120.7(4) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C61 C74 C73 123.9(3) . . ?
C61 C74 C69 119.2(5) . . ?
C73 C74 C69 116.9(4) . . ?
C76 C75 C80 121.6(3) . . ?
C76 C75 C61 118.3(3) . . ?
C80 C75 C61 120.1(4) . . ?
C75 C76 C77 119.9(4) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C76 C77 C78 119.6(4) . . ?
C76 C77 H77 120.2 . . ?
C78 C77 H77 120.2 . . ?
C79 C78 C77 121.0(3) . . ?
C79 C78 S1 123.4(3) . . ?
C77 C78 S1 115.5(3) . . ?
C78 C79 C80 118.1(3) . . ?
C78 C79 H79 121.0 . . ?
C80 C79 H79 121.0 . . ?
C75 C80 C79 119.8(4) . . ?
C75 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
N59 C81 C82 107.0(2) . . ?
N59 C81 C94 107.27(18) . . ?
C82 C81 C94 112.3(2) . . ?
N59 C81 C88 107.2(2) . . ?
C82 C81 C88 110.66(19) . . ?
C94 C81 C88 112.0(2) . . ?
C87 C82 C83 118.0(3) . . ?
C87 C82 C81 121.4(2) . . ?
C83 C82 C81 120.6(2) . . ?
C82 C83 C84 120.7(3) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C85 C84 C83 120.6(3) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C84 C85 C86 118.9(3) . . ?
C84 C85 H85 120.5 . . ?
C86 C85 H85 120.5 . . ?
C85 C86 C87 120.6(3) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C82 C87 C86 121.1(3) . . ?
C82 C87 H87 119.4 . . ?
C86 C87 H87 119.4 . . ?
C89 C88 C93 118.9(2) . . ?
C89 C88 C81 122.4(2) . . ?
C93 C88 C81 118.7(2) . . ?
C88 C89 C90 120.1(3) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C91 C90 C89 120.6(3) . . ?
C91 C90 H90 119.7 . . ?
C89 C90 H90 119.7 . . ?
C92 C91 C90 119.6(2) . . ?
C92 C91 H91 120.2 . . ?
C90 C91 H91 120.2 . . ?
C91 C92 C93 120.7(3) . . ?
C91 C92 H92 119.6 . . ?
C93 C92 H92 119.6 . . ?
C92 C93 C88 120.1(3) . . ?
C92 C93 H93 119.9 . . ?
C88 C93 H93 119.9 . . ?
C95 C94 C99 118.8(3) . . ?
C95 C94 C81 120.4(3) . . ?
C99 C94 C81 120.8(2) . . ?
C94 C95 C96 119.5(4) . . ?
C94 C95 H95 120.2 . . ?
C96 C95 H95 120.2 . . ?
C97 C96 C95 121.6(4) . . ?
C97 C96 H96 119.2 . . ?
C95 C96 H96 119.2 . . ?
C96 C97 C98 119.4(3) . . ?
C96 C97 H97 120.3 . . ?
C98 C97 H97 120.3 . . ?
C97 C98 C99 119.8(3) . . ?
C97 C98 H98 120.1 . . ?
C99 C98 H98 120.1 . . ?
C94 C99 C98 120.8(3) . . ?
C94 C99 H99 119.6 . . ?
C98 C99 H99 119.6 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C100 C101 C102 109.3(14) . . ?
C100 C101 H10D 109.8 . . ?
C102 C101 H10D 109.8 . . ?
C100 C101 H10E 109.8 . . ?
C102 C101 H10E 109.8 . . ?
H10D C101 H10E 108.3 . . ?
C103 C102 C101 111.4(15) . . ?
C103 C102 H10F 109.3 . . ?
C101 C102 H10F 109.3 . . ?
C103 C102 H10G 109.3 . . ?
C101 C102 H10G 109.3 . . ?
H10F C102 H10G 108.0 . . ?
C102 C103 C104 113.2(19) . . ?
C102 C103 H10H 108.9 . . ?
C104 C103 H10H 108.9 . . ?
C102 C103 H10I 108.9 . . ?
C104 C103 H10I 108.9 . . ?
H10H C103 H10I 107.8 . . ?
C105 C104 C103 112.4(17) . . ?
C105 C104 H10J 109.1 . . ?
C103 C104 H10J 109.1 . . ?
C105 C104 H10K 109.1 . . ?
C103 C104 H10K 109.1 . . ?
H10J C104 H10K 107.8 . . ?
C104 C105 H10L 109.5 . . ?
C104 C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
C104 C105 H10N 109.5 . . ?
H10L C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?

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
C9 C1 C2 C12 0(4) . . . . ?
C6 C1 C2 C12 138(2) . . . . ?
C9 C1 C2 C3 -139(2) . . . . ?
C6 C1 C2 C3 0(5) . . . . ?
C1 C2 C3 C4 1(4) . . . . ?
C12 C2 C3 C4 -142(3) . . . . ?
C1 C2 C3 C14 142(3) . . . . ?
C12 C2 C3 C14 -1(3) . . . . ?
C2 C3 C4 C5 0(4) . . . . ?
C14 C3 C4 C5 -138(2) . . . . ?
C2 C3 C4 C17 136(2) . . . . ?
C14 C3 C4 C17 -2(3) . . . . ?
C3 C4 C5 C6 -1(4) . . . . ?
C17 C4 C5 C6 -142(2) . . . . ?
C3 C4 C5 C19 142(2) . . . . ?
C17 C4 C5 C19 0(2) . . . . ?
C4 C5 C6 C7 137(2) . . . . ?
C19 C5 C6 C7 -2(3) . . . . ?
C4 C5 C6 C1 1(4) . . . . ?
C19 C5 C6 C1 -138(2) . . . . ?
C9 C1 C6 C5 141(3) . . . . ?
C2 C1 C6 C5 0(4) . . . . ?
C9 C1 C6 C7 2(3) . . . . ?
C2 C1 C6 C7 -140(3) . . . . ?
C5 C6 C7 C21 3(4) . . . . ?
C1 C6 C7 C21 145(3) . . . . ?
C5 C6 C7 C8 -145(2) . . . . ?
C1 C6 C7 C8 -4(3) . . . . ?
C21 C7 C8 C24 -6(4) . . . . ?
C6 C7 C8 C24 144(3) . . . . ?
C21 C7 C8 C9 -145(3) . . . . ?
C6 C7 C8 C9 5(3) . . . . ?
C2 C1 C9 C10 3(4) . . . . ?
C6 C1 C9 C10 -139(2) . . . . ?
C2 C1 C9 C8 143(3) . . . . ?
C6 C1 C9 C8 1(3) . . . . ?
C24 C8 C9 C10 -3(4) . . . . ?
C7 C8 C9 C10 138(2) . . . . ?
C24 C8 C9 C1 -145(3) . . . . ?
C7 C8 C9 C1 -4(3) . . . . ?
C1 C9 C10 C11 -5(3) . . . . ?
C8 C9 C10 C11 -141(2) . . . . ?
C1 C9 C10 C26 141(2) . . . . ?
C8 C9 C10 C26 5(4) . . . . ?
C9 C10 C11 C12 4(3) . . . . ?
C26 C10 C11 C12 -146(2) . . . . ?
C9 C10 C11 C28 144(2) . . . . ?
C26 C10 C11 C28 -6(3) . . . . ?
C10 C11 C12 C2 -2(3) . . . . ?
C28 C11 C12 C2 -137(2) . . . . ?
C10 C11 C12 C13 136(2) . . . . ?
C28 C11 C12 C13 1(3) . . . . ?
C1 C2 C12 C11 0(4) . . . . ?
C3 C2 C12 C11 143(2) . . . . ?
C1 C2 C12 C13 -142(3) . . . . ?
C3 C2 C12 C13 1(3) . . . . ?
C11 C12 C13 C30 1(4) . . . . ?
C2 C12 C13 C30 144(3) . . . . ?
C11 C12 C13 C14 -143(2) . . . . ?
C2 C12 C13 C14 0(3) . . . . ?
C30 C13 C14 C15 1(4) . . . . ?
C12 C13 C14 C15 144(2) . . . . ?
C30 C13 C14 C3 -143(3) . . . . ?
C12 C13 C14 C3 0(3) . . . . ?
C4 C3 C14 C15 1(4) . . . . ?
C2 C3 C14 C15 -142(2) . . . . ?
C4 C3 C14 C13 144(2) . . . . ?
C2 C3 C14 C13 1(3) . . . . ?
C13 C14 C15 C32 -2(3) . . . . ?
C3 C14 C15 C32 137(2) . . . . ?
C13 C14 C15 C16 -139(2) . . . . ?
C3 C14 C15 C16 -1(4) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C32 C15 C16 C17 -140(2) . . . . ?
C14 C15 C16 C34 142(2) . . . . ?
C32 C15 C16 C34 0(2) . . . . ?
C34 C16 C17 C18 3(3) . . . . ?
C15 C16 C17 C18 139(2) . . . . ?
C34 C16 C17 C4 -139(2) . . . . ?
C15 C16 C17 C4 -3(3) . . . . ?
C3 C4 C17 C16 3(3) . . . . ?
C5 C4 C17 C16 144(2) . . . . ?
C3 C4 C17 C18 -142(2) . . . . ?
C5 C4 C17 C18 -1(2) . . . . ?
C16 C17 C18 C36 -2(3) . . . . ?
C4 C17 C18 C36 144.2(19) . . . . ?
C16 C17 C18 C19 -144(2) . . . . ?
C4 C17 C18 C19 2(2) . . . . ?
C36 C18 C19 C20 -2(3) . . . . ?
C17 C18 C19 C20 141(2) . . . . ?
C36 C18 C19 C5 -144.5(18) . . . . ?
C17 C18 C19 C5 -2(2) . . . . ?
C6 C5 C19 C20 2(3) . . . . ?
C4 C5 C19 C20 -140.6(19) . . . . ?
C6 C5 C19 C18 143(2) . . . . ?
C4 C5 C19 C18 1(2) . . . . ?
C18 C19 C20 C21 -140(2) . . . . ?
C5 C19 C20 C21 -3(3) . . . . ?
C18 C19 C20 C38 0(3) . . . . ?
C5 C19 C20 C38 137(2) . . . . ?
C6 C7 C21 C20 -4(4) . . . . ?
C8 C7 C21 C20 140(2) . . . . ?
C6 C7 C21 C22 -140(3) . . . . ?
C8 C7 C21 C22 5(4) . . . . ?
C19 C20 C21 C7 4(3) . . . . ?
C38 C20 C21 C7 -141(2) . . . . ?
C19 C20 C21 C22 144(2) . . . . ?
C38 C20 C21 C22 -1(3) . . . . ?
C7 C21 C22 C23 -3(4) . . . . ?
C20 C21 C22 C23 -142(3) . . . . ?
C7 C21 C22 C39 140(3) . . . . ?
C20 C21 C22 C39 1(3) . . . . ?
C21 C22 C23 C24 2(5) . . . . ?
C39 C22 C23 C24 -136(3) . . . . ?
C21 C22 C23 C42 140(3) . . . . ?
C39 C22 C23 C42 2(5) . . . . ?
C7 C8 C24 C23 5(4) . . . . ?
C9 C8 C24 C23 140(3) . . . . ?
C7 C8 C24 C25 -135(3) . . . . ?
C9 C8 C24 C25 1(4) . . . . ?
C22 C23 C24 C8 -3(5) . . . . ?
C42 C23 C24 C8 -146(3) . . . . ?
C22 C23 C24 C25 142(3) . . . . ?
C42 C23 C24 C25 -2(4) . . . . ?
C8 C24 C25 C26 0(5) . . . . ?
C23 C24 C25 C26 -143(3) . . . . ?
C8 C24 C25 C43 142(3) . . . . ?
C23 C24 C25 C43 -1(4) . . . . ?
C43 C25 C26 C27 -2(4) . . . . ?
C24 C25 C26 C27 137(3) . . . . ?
C43 C25 C26 C10 -138(2) . . . . ?
C24 C25 C26 C10 1(4) . . . . ?
C9 C10 C26 C25 -4(4) . . . . ?
C11 C10 C26 C25 146(2) . . . . ?
C9 C10 C26 C27 -145(2) . . . . ?
C11 C10 C26 C27 5(3) . . . . ?
C25 C26 C27 C45 -1(4) . . . . ?
C10 C26 C27 C45 138(2) . . . . ?
C25 C26 C27 C28 -141(3) . . . . ?
C10 C26 C27 C28 -2(3) . . . . ?
C12 C11 C28 C29 -1(4) . . . . ?
C10 C11 C28 C29 -140(2) . . . . ?
C12 C11 C28 C27 143(2) . . . . ?
C10 C11 C28 C27 5(3) . . . . ?
C45 C27 C28 C29 3(4) . . . . ?
C26 C27 C28 C29 144(2) . . . . ?
C45 C27 C28 C11 -142(2) . . . . ?
C26 C27 C28 C11 -2(3) . . . . ?
C11 C28 C29 C47 139(2) . . . . ?
C27 C28 C29 C47 -1(4) . . . . ?
C11 C28 C29 C30 0(4) . . . . ?
C27 C28 C29 C30 -140(2) . . . . ?
C14 C13 C30 C29 137(3) . . . . ?
C12 C13 C30 C29 -2(4) . . . . ?
C14 C13 C30 C31 0(4) . . . . ?
C12 C13 C30 C31 -139(3) . . . . ?
C28 C29 C30 C13 1(4) . . . . ?
C47 C29 C30 C13 -141(3) . . . . ?
C28 C29 C30 C31 143(2) . . . . ?
C47 C29 C30 C31 1(3) . . . . ?
C13 C30 C31 C32 0(4) . . . . ?
C29 C30 C31 C32 -142(2) . . . . ?
C13 C30 C31 C48 143(3) . . . . ?
C29 C30 C31 C48 1(3) . . . . ?
C30 C31 C32 C15 -1(4) . . . . ?
C48 C31 C32 C15 -140(2) . . . . ?
C30 C31 C32 C33 139(2) . . . . ?
C48 C31 C32 C33 1(3) . . . . ?
C14 C15 C32 C31 2(3) . . . . ?
C16 C15 C32 C31 144(2) . . . . ?
C14 C15 C32 C33 -143(2) . . . . ?
C16 C15 C32 C33 -1(2) . . . . ?
C31 C32 C33 C50 -2(3) . . . . ?
C15 C32 C33 C50 144(2) . . . . ?
C31 C32 C33 C34 -143(2) . . . . ?
C15 C32 C33 C34 2(2) . . . . ?
C17 C16 C34 C35 -1(3) . . . . ?
C15 C16 C34 C35 -141(2) . . . . ?
C17 C16 C34 C33 141(2) . . . . ?
C15 C16 C34 C33 1(2) . . . . ?
C50 C33 C34 C35 1(3) . . . . ?
C32 C33 C34 C35 141(2) . . . . ?
C50 C33 C34 C16 -142(2) . . . . ?
C32 C33 C34 C16 -2(2) . . . . ?
C16 C34 C35 C36 -1(3) . . . . ?
C33 C34 C35 C36 -140(2) . . . . ?
C16 C34 C35 C52 140(2) . . . . ?
C33 C34 C35 C52 2(3) . . . . ?
C19 C18 C36 C35 138.4(19) . . . . ?
C17 C18 C36 C35 -1(3) . . . . ?
C19 C18 C36 C37 2(3) . . . . ?
C17 C18 C36 C37 -137(2) . . . . ?
C34 C35 C36 C18 2(3) . . . . ?
C52 C35 C36 C18 -142.5(19) . . . . ?
C34 C35 C36 C37 145(2) . . . . ?
C52 C35 C36 C37 1(2) . . . . ?
C18 C36 C37 C38 0(3) . . . . ?
C35 C36 C37 C38 -141(2) . . . . ?
C18 C36 C37 C53 138(2) . . . . ?
C35 C36 C37 C53 -3(3) . . . . ?
C53 C37 C38 C20 -138(2) . . . . ?
C36 C37 C38 C20 -2(3) . . . . ?
C53 C37 C38 C39 3(4) . . . . ?
C36 C37 C38 C39 139(2) . . . . ?
C19 C20 C38 C37 2(3) . . . . ?
C21 C20 C38 C37 146(2) . . . . ?
C19 C20 C38 C39 -144(2) . . . . ?
C21 C20 C38 C39 0(3) . . . . ?
C23 C22 C39 C40 0(4) . . . . ?
C21 C22 C39 C40 -142(3) . . . . ?
C23 C22 C39 C38 141(3) . . . . ?
C21 C22 C39 C38 -1(3) . . . . ?
C37 C38 C39 C40 -7(4) . . . . ?
C20 C38 C39 C40 138(3) . . . . ?
C37 C38 C39 C22 -144(3) . . . . ?
C20 C38 C39 C22 1(3) . . . . ?
C22 C39 C40 C41 -1(4) . . . . ?
C38 C39 C40 C41 -136(3) . . . . ?
C22 C39 C40 C54 143(3) . . . . ?
C38 C39 C40 C54 8(4) . . . . ?
C39 C40 C41 C42 -1(4) . . . . ?
C54 C40 C41 C42 -147(3) . . . . ?
C39 C40 C41 C56 148(3) . . . . ?
C54 C40 C41 C56 2(3) . . . . ?
C56 C41 C42 C23 -139(3) . . . . ?
C40 C41 C42 C23 3(4) . . . . ?
C56 C41 C42 C43 -5(4) . . . . ?
C40 C41 C42 C43 137(3) . . . . ?
C22 C23 C42 C41 -4(4) . . . . ?
C24 C23 C42 C41 140(3) . . . . ?
C22 C23 C42 C43 -140(3) . . . . ?
C24 C23 C42 C43 4(3) . . . . ?
C26 C25 C43 C44 3(4) . . . . ?
C24 C25 C43 C44 -140(3) . . . . ?
C26 C25 C43 C42 147(3) . . . . ?
C24 C25 C43 C42 3(3) . . . . ?
C41 C42 C43 C44 5(4) . . . . ?
C23 C42 C43 C44 142(3) . . . . ?
C41 C42 C43 C25 -141(3) . . . . ?
C23 C42 C43 C25 -4(3) . . . . ?
C25 C43 C44 C45 -1(4) . . . . ?
C42 C43 C44 C45 -140(2) . . . . ?
C25 C43 C44 C57 136(3) . . . . ?
C42 C43 C44 C57 -3(4) . . . . ?
C26 C27 C45 C44 3(3) . . . . ?
C28 C27 C45 C44 138(2) . . . . ?
C26 C27 C45 C46 -139(2) . . . . ?
C28 C27 C45 C46 -3(3) . . . . ?
C43 C44 C45 C27 -2(4) . . . . ?
C57 C44 C45 C27 -144(2) . . . . ?
C43 C44 C45 C46 144(2) . . . . ?
C57 C44 C45 C46 1(3) . . . . ?
C27 C45 C46 C47 2(4) . . . . ?
C44 C45 C46 C47 -144(2) . . . . ?
C27 C45 C46 C58 144(2) . . . . ?
C44 C45 C46 C58 -2(3) . . . . ?
C58 C46 C47 C29 -138(3) . . . . ?
C45 C46 C47 C29 -1(4) . . . . ?
C58 C46 C47 C48 1(4) . . . . ?
C45 C46 C47 C48 139(2) . . . . ?
C28 C29 C47 C46 0(4) . . . . ?
C30 C29 C47 C46 143(3) . . . . ?
C28 C29 C47 C48 -144(2) . . . . ?
C30 C29 C47 C48 -2(3) . . . . ?
C32 C31 C48 C49 1(3) . . . . ?
C30 C31 C48 C49 -141(2) . . . . ?
C32 C31 C48 C47 141(2) . . . . ?
C30 C31 C48 C47 -2(3) . . . . ?
C46 C47 C48 C49 -4(3) . . . . ?
C29 C47 C48 C49 141(2) . . . . ?
C46 C47 C48 C31 -143(2) . . . . ?
C29 C47 C48 C31 2(3) . . . . ?
C31 C48 C49 C50 -2(3) . . . . ?
C47 C48 C49 C50 -137(2) . . . . ?
C31 C48 C49 C59 138(2) . . . . ?
C47 C48 C49 C59 3(3) . . . . ?
C34 C33 C50 C49 137(2) . . . . ?
C32 C33 C50 C49 1(3) . . . . ?
C34 C33 C50 C51 -2(3) . . . . ?
C32 C33 C50 C51 -138(2) . . . . ?
C48 C49 C50 C33 1(3) . . . . ?
C59 C49 C50 C33 -143(2) . . . . ?
C48 C49 C50 C51 144(2) . . . . ?
C59 C49 C50 C51 0(3) . . . . ?
C33 C50 C51 C52 1(3) . . . . ?
C49 C50 C51 C52 -143.3(19) . . . . ?
C33 C50 C51 C60 144(2) . . . . ?
C49 C50 C51 C60 0(2) . . . . ?
C60 C51 C52 C35 -136(2) . . . . ?
C50 C51 C52 C35 2(3) . . . . ?
C60 C51 C52 C53 1(3) . . . . ?
C50 C51 C52 C53 139(2) . . . . ?
C34 C35 C52 C51 -3(3) . . . . ?
C36 C35 C52 C51 141.9(19) . . . . ?
C34 C35 C52 C53 -143(2) . . . . ?
C36 C35 C52 C53 2(2) . . . . ?
C38 C37 C53 C54 -2(3) . . . . ?
C36 C37 C53 C54 -140(2) . . . . ?
C38 C37 C53 C52 143(2) . . . . ?
C36 C37 C53 C52 5(2) . . . . ?
C51 C52 C53 C54 -2(3) . . . . ?
C35 C52 C53 C54 140(2) . . . . ?
C51 C52 C53 C37 -146(2) . . . . ?
C35 C52 C53 C37 -4(2) . . . . ?
C37 C53 C54 C55 141(2) . . . . ?
C52 C53 C54 C55 2(3) . . . . ?
C37 C53 C54 C40 3(3) . . . . ?
C52 C53 C54 C40 -135(2) . . . . ?
C39 C40 C54 C53 -7(4) . . . . ?
C41 C40 C54 C53 143(2) . . . . ?
C39 C40 C54 C55 -150(3) . . . . ?
C41 C40 C54 C55 -1(3) . . . . ?
C53 C54 C55 C60 -1(4) . . . . ?
C40 C54 C55 C60 141(2) . . . . ?
C53 C54 C55 C56 -143(2) . . . . ?
C40 C54 C55 C56 0(3) . . . . ?
C42 C41 C56 C57 3(4) . . . . ?
C40 C41 C56 C57 -143(3) . . . . ?
C42 C41 C56 C55 144(3) . . . . ?
C40 C41 C56 C55 -2(3) . . . . ?
C54 C55 C56 C57 140(3) . . . . ?
C60 C55 C56 C57 1(4) . . . . ?
C54 C55 C56 C41 2(3) . . . . ?
C60 C55 C56 C41 -137(3) . . . . ?
C41 C56 C57 C44 -1(4) . . . . ?
C55 C56 C57 C44 -137(3) . . . . ?
C41 C56 C57 C58 136(3) . . . . ?
C55 C56 C57 C58 0(4) . . . . ?
C43 C44 C57 C56 1(4) . . . . ?
C45 C44 C57 C56 141(3) . . . . ?
C43 C44 C57 C58 -139(3) . . . . ?
C45 C44 C57 C58 0(3) . . . . ?
C47 C46 C58 C59 1(4) . . . . ?
C45 C46 C58 C59 -140(3) . . . . ?
C47 C46 C58 C57 144(3) . . . . ?
C45 C46 C58 C57 2(3) . . . . ?
C56 C57 C58 C59 0(5) . . . . ?
C44 C57 C58 C59 141(3) . . . . ?
C56 C57 C58 C46 -143(3) . . . . ?
C44 C57 C58 C46 -2(3) . . . . ?
C46 C58 C59 C60 136(3) . . . . ?
C57 C58 C59 C60 -1(4) . . . . ?
C46 C58 C59 C49 -2(4) . . . . ?
C57 C58 C59 C49 -139(2) . . . . ?
C48 C49 C59 C58 -1(3) . . . . ?
C50 C49 C59 C58 144(2) . . . . ?
C48 C49 C59 C60 -144(2) . . . . ?
C50 C49 C59 C60 0(2) . . . . ?
C54 C55 C60 C51 0(4) . . . . ?
C56 C55 C60 C51 137(2) . . . . ?
C54 C55 C60 C59 -139.0(18) . . . . ?
C56 C55 C60 C59 -2(4) . . . . ?
C52 C51 C60 C55 0(3) . . . . ?
C50 C51 C60 C55 -142(2) . . . . ?
C52 C51 C60 C59 142(2) . . . . ?
C50 C51 C60 C59 0(2) . . . . ?
C58 C59 C60 C55 2(4) . . . . ?
C49 C59 C60 C55 144(2) . . . . ?
C58 C59 C60 C51 -142(3) . . . . ?
C49 C59 C60 C51 0(2) . . . . ?
C74 C61 C62 C63 173.8(4) . . . . ?
C75 C61 C62 C63 -6.3(6) . . . . ?
C74 C61 C62 C67 -3.1(6) . . . . ?
C75 C61 C62 C67 176.7(4) . . . . ?
C61 C62 C63 C64 -177.1(5) . . . . ?
C67 C62 C63 C64 -0.1(7) . . . . ?
C62 C63 C64 C65 1.4(10) . . . . ?
C63 C64 C65 C66 -2.6(11) . . . . ?
C64 C65 C66 C67 2.4(11) . . . . ?
C65 C66 C67 C68 175.1(6) . . . . ?
C65 C66 C67 C62 -1.1(10) . . . . ?
C61 C62 C67 C68 0.7(7) . . . . ?
C63 C62 C67 C68 -176.5(4) . . . . ?
C61 C62 C67 C66 177.1(5) . . . . ?
C63 C62 C67 C66 -0.1(7) . . . . ?
C66 C67 C68 C69 -173.8(5) . . . . ?
C62 C67 C68 C69 2.5(7) . . . . ?
C67 C68 C69 C70 175.8(5) . . . . ?
C67 C68 C69 C74 -3.2(7) . . . . ?
C68 C69 C70 C71 -179.8(5) . . . . ?
C74 C69 C70 C71 -0.8(8) . . . . ?
C69 C70 C71 C72 -3.7(9) . . . . ?
C70 C71 C72 C73 7.4(8) . . . . ?
C71 C72 C73 C74 -6.3(7) . . . . ?
C62 C61 C74 C73 -177.8(4) . . . . ?
C75 C61 C74 C73 2.3(6) . . . . ?
C62 C61 C74 C69 2.5(6) . . . . ?
C75 C61 C74 C69 -177.4(3) . . . . ?
C72 C73 C74 C61 -178.2(4) . . . . ?
C72 C73 C74 C69 1.6(6) . . . . ?
C68 C69 C74 C61 0.6(6) . . . . ?
C70 C69 C74 C61 -178.3(4) . . . . ?
C68 C69 C74 C73 -179.1(4) . . . . ?
C70 C69 C74 C73 1.9(6) . . . . ?
C62 C61 C75 C76 -69.1(5) . . . . ?
C74 C61 C75 C76 110.8(4) . . . . ?
C62 C61 C75 C80 109.6(5) . . . . ?
C74 C61 C75 C80 -70.5(5) . . . . ?
C80 C75 C76 C77 -0.1(6) . . . . ?
C61 C75 C76 C77 178.5(3) . . . . ?
C75 C76 C77 C78 -1.2(6) . . . . ?
C76 C77 C78 C79 1.3(5) . . . . ?
C76 C77 C78 S1 -177.6(3) . . . . ?
O5 S1 C78 C79 -132.5(3) . . . . ?
O2 S1 C78 C79 107.5(3) . . . . ?
O3 S1 C78 C79 -13.5(3) . . . . ?
O5 S1 C78 C77 46.3(3) . . . . ?
O2 S1 C78 C77 -73.7(3) . . . . ?
O3 S1 C78 C77 165.3(2) . . . . ?
C77 C78 C79 C80 -0.1(5) . . . . ?
S1 C78 C79 C80 178.7(3) . . . . ?
C76 C75 C80 C79 1.4(6) . . . . ?
C61 C75 C80 C79 -177.3(3) . . . . ?
C78 C79 C80 C75 -1.2(6) . . . . ?
N59 C81 C82 C87 -33.9(3) . . . . ?
C94 C81 C82 C87 83.6(3) . . . . ?
C88 C81 C82 C87 -150.4(3) . . . . ?
N59 C81 C82 C83 146.5(2) . . . . ?
C94 C81 C82 C83 -96.0(3) . . . . ?
C88 C81 C82 C83 30.0(3) . . . . ?
C87 C82 C83 C84 -0.7(5) . . . . ?
C81 C82 C83 C84 178.9(3) . . . . ?
C82 C83 C84 C85 2.7(6) . . . . ?
C83 C84 C85 C86 -3.0(6) . . . . ?
C84 C85 C86 C87 1.4(7) . . . . ?
C83 C82 C87 C86 -0.9(5) . . . . ?
C81 C82 C87 C86 179.5(3) . . . . ?
C85 C86 C87 C82 0.5(6) . . . . ?
N59 C81 C88 C89 127.8(3) . . . . ?
C82 C81 C88 C89 -115.8(3) . . . . ?
C94 C81 C88 C89 10.4(4) . . . . ?
N59 C81 C88 C93 -55.1(3) . . . . ?
C82 C81 C88 C93 61.2(3) . . . . ?
C94 C81 C88 C93 -172.6(2) . . . . ?
C93 C88 C89 C90 -1.6(4) . . . . ?
C81 C88 C89 C90 175.5(3) . . . . ?
C88 C89 C90 C91 0.8(5) . . . . ?
C89 C90 C91 C92 0.2(5) . . . . ?
C90 C91 C92 C93 -0.4(5) . . . . ?
C91 C92 C93 C88 -0.4(5) . . . . ?
C89 C88 C93 C92 1.4(4) . . . . ?
C81 C88 C93 C92 -175.8(2) . . . . ?
N59 C81 C94 C95 141.8(3) . . . . ?
C82 C81 C94 C95 24.5(3) . . . . ?
C88 C81 C94 C95 -100.8(3) . . . . ?
N59 C81 C94 C99 -39.8(3) . . . . ?
C82 C81 C94 C99 -157.1(2) . . . . ?
C88 C81 C94 C99 77.6(3) . . . . ?
C99 C94 C95 C96 -1.0(5) . . . . ?
C81 C94 C95 C96 177.5(3) . . . . ?
C94 C95 C96 C97 2.1(6) . . . . ?
C95 C96 C97 C98 -1.9(7) . . . . ?
C96 C97 C98 C99 0.5(6) . . . . ?
C95 C94 C99 C98 -0.3(4) . . . . ?
C81 C94 C99 C98 -178.8(3) . . . . ?
C97 C98 C99 C94 0.6(5) . . . . ?
C100 C101 C102 C103 176.8(12) . . . . ?
C101 C102 C103 C104 -164.9(12) . . . . ?
C102 C103 C104 C105 97(3) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N59 H59A O2 . . 4_655 2.815(3) 0.890 1.932 171.0 no
N59 H59B O5 . . . 2.736(3) 0.890 1.865 165.7 no
N59 H59C O3 . . 13_666 2.820(3) 0.890 1.932 175.5 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        SPA/TPMA/C60
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C70
_database_code_depnum_ccdc_archive 'CCDC 1044712'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62.5 H45 N O3 S'
_chemical_formula_moiety         'C17.5, C20 H13 O3 S, C19 H18 N, C6 H14'
_chemical_formula_weight         890.055
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
_space_group_IT_number           130
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,1/2-Y,+Z
5 +Y,+X,1/2+Z
6 1/2-Y,+X,+Z
7 +Y,1/2-X,+Z
8 1/2-Y,1/2-X,1/2+Z
9 -X,-Y,-Z
10 -1/2+X,-Y,-1/2-Z
11 -X,-1/2+Y,-1/2-Z
12 -1/2+X,-1/2+Y,-Z
13 -Y,-X,-1/2-Z
14 -1/2+Y,-X,-Z
15 -Y,-1/2+X,-Z
16 -1/2+Y,-1/2+X,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   27.3864(10)
_cell_length_b                   27.3864(10)
_cell_length_c                   24.2386(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     18179.3(10)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    79696
_cell_measurement_theta_min      1.184
_cell_measurement_theta_max      28.749
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7344.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_measurement_device_type  'SPring-8 BL38B1'
_diffrn_measurement_method       ω
_diffrn_measurement.details      
' 1.00 degrees, 20.0 sec, detector distance 74.895 mm'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79696
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_theta_max         28.749
_diffrn_reflns_theta_min         1.184
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.856
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7071
_reflns_number_gt                2282
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.3169
_refine_ls_R_factor_gt           0.1293
_refine_ls_wR_factor_ref         0.4357
_refine_ls_wR_factor_gt          0.3439
_refine_ls_number_restraints     1724
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7071
_refine_ls_number_parameters     1082
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.75135(10) 0.34879(9) -0.16912(8) 0.0724(8) Uani 1 1 d . . . . .
O1 O 0.7843(2) 0.3633(2) -0.2131(2) 0.0798(19) Uani 1 1 d . . . . .
O2 O 0.7057(2) 0.3294(2) -0.1908(2) 0.0810(19) Uani 1 1 d . . . . .
O3 O 0.7753(2) 0.3171(2) -0.1295(2) 0.0790(19) Uani 1 1 d . . . . .
N1 N 0.7459(3) 0.3451(2) 0.1765(2) 0.0666(19) Uani 1 1 d . . . . .
H1A H 0.7386 0.3494 0.2128 0.080 Uiso 1 1 calc R U . . .
H1B H 0.7757 0.3308 0.1733 0.080 Uiso 1 1 calc R U . . .
H1C H 0.7229 0.3255 0.1607 0.080 Uiso 1 1 calc R U . . .
C1 C 0.8133(12) 0.8731(14) 0.3282(10) 0.154(5) Uani 0.25 1 d D U P A -1
C2 C 0.8270(15) 0.8554(16) 0.2793(12) 0.156(5) Uani 0.25 1 d D U P A -1
C3 C 0.8615(16) 0.8155(13) 0.2737(12) 0.154(5) Uani 0.25 1 d D U P A -1
C4 C 0.8808(16) 0.7966(12) 0.3208(11) 0.153(5) Uani 0.25 1 d D U P A -1
C5 C 0.8627(16) 0.8119(12) 0.3746(12) 0.153(5) Uani 0.25 1 d D U P A -1
C6 C 0.8317(13) 0.8503(14) 0.3794(12) 0.154(5) Uani 0.25 1 d D U P A -1
C7 C 0.7921(12) 0.8477(14) 0.4176(13) 0.156(5) Uani 0.25 1 d D U P A -1
C8 C 0.7503(11) 0.8643(18) 0.3886(13) 0.159(5) Uani 0.25 1 d D U P A -1
C9 C 0.7614(12) 0.8831(16) 0.3357(11) 0.157(5) Uani 0.25 1 d D U P A -1
C10 C 0.7306(12) 0.8785(17) 0.2910(11) 0.158(5) Uani 0.25 1 d D U P A -1
C11 C 0.7476(12) 0.8653(14) 0.2367(13) 0.157(5) Uani 0.25 1 d D U P A -1
C12 C 0.7956(12) 0.8535(13) 0.2300(13) 0.155(5) Uani 0.25 1 d D U P A -1
C13 C 0.8085(12) 0.8099(12) 0.1988(16) 0.154(5) Uani 0.25 1 d D U P A -1
C14 C 0.8524(14) 0.7894(11) 0.2231(14) 0.155(5) Uani 0.25 1 d D U P A -1
C15 C 0.8589(14) 0.7391(11) 0.2225(14) 0.155(5) Uani 0.25 1 d D U P A -1
C16 C 0.8753(16) 0.7189(12) 0.2738(12) 0.155(5) Uani 0.25 1 d D U P A -1
C17 C 0.8862(18) 0.7449(11) 0.3208(11) 0.156(5) Uani 0.25 1 d D U P A -1
C18 C 0.8756(17) 0.7297(11) 0.3757(12) 0.156(5) Uani 0.25 1 d D U P A -1
C19 C 0.8636(15) 0.7709(11) 0.4106(12) 0.155(5) Uani 0.25 1 d D U P A -1
C20 C 0.8272(14) 0.7684(11) 0.4519(16) 0.155(5) Uani 0.25 1 d D U P A -1
C21 C 0.7909(12) 0.8082(13) 0.4570(17) 0.156(5) Uani 0.25 1 d D U P A -1
C22 C 0.7422(11) 0.7975(12) 0.4748(17) 0.160(5) Uani 0.25 1 d D U P A -1
C23 C 0.7010(13) 0.8187(13) 0.4477(15) 0.159(5) Uani 0.25 1 d D U P A -1
C24 C 0.7020(12) 0.8480(17) 0.3987(13) 0.157(5) Uani 0.25 1 d D U P A -1
C25 C 0.6682(14) 0.8480(15) 0.3517(11) 0.160(5) Uani 0.25 1 d D U P A -1
C26 C 0.6835(14) 0.8574(17) 0.2965(11) 0.158(5) Uani 0.25 1 d D U P A -1
C27 C 0.6701(13) 0.8347(13) 0.2453(12) 0.159(5) Uani 0.25 1 d D U P A -1
C28 C 0.7123(12) 0.8327(14) 0.2098(14) 0.157(5) Uani 0.25 1 d D U P A -1
C29 C 0.7243(11) 0.7942(11) 0.1777(17) 0.155(5) Uani 0.25 1 d D U P A -1
C30 C 0.7760(10) 0.7819(10) 0.1699(17) 0.157(5) Uani 0.25 1 d D U P A -1
C31 C 0.7819(10) 0.7288(10) 0.1708(17) 0.158(5) Uani 0.25 1 d D U P A -1
C32 C 0.8211(12) 0.7093(11) 0.1981(16) 0.156(5) Uani 0.25 1 d D U P A -1
C33 C 0.8215(12) 0.6650(12) 0.2299(13) 0.159(5) Uani 0.25 1 d D U P A -1
C34 C 0.8523(16) 0.6727(14) 0.2788(12) 0.159(5) Uani 0.25 1 d D U P A -1
C35 C 0.8417(16) 0.6563(16) 0.3313(11) 0.158(5) Uani 0.25 1 d D U P A -1
C36 C 0.8535(17) 0.6838(14) 0.3826(12) 0.158(5) Uani 0.25 1 d D U P A -1
C37 C 0.8259(14) 0.6792(12) 0.4308(14) 0.160(5) Uani 0.25 1 d D U P A -1
C38 C 0.8131(13) 0.7192(11) 0.4661(17) 0.157(5) Uani 0.25 1 d D U P A -1
C39 C 0.7653(11) 0.7124(11) 0.4886(16) 0.159(5) Uani 0.25 1 d D U P A -1
C40 C 0.7319(10) 0.7491(10) 0.4937(13) 0.157(5) Uani 0.25 1 d D U P A -1
C41 C 0.6810(12) 0.7411(10) 0.4759(16) 0.161(5) Uani 0.25 1 d D U P A -1
C42 C 0.6628(14) 0.7822(12) 0.4448(15) 0.158(5) Uani 0.25 1 d D U P A -1
C43 C 0.6331(17) 0.7814(12) 0.4001(12) 0.158(5) Uani 0.25 1 d D U P A -1
C44 C 0.6300(14) 0.8118(12) 0.3521(11) 0.159(5) Uani 0.25 1 d D U P A -1
C45 C 0.6236(18) 0.7844(12) 0.3029(11) 0.157(5) Uani 0.25 1 d D U P A -1
C46 C 0.6448(17) 0.7881(13) 0.2499(14) 0.156(5) Uani 0.25 1 d D U P A -1
C47 C 0.6575(14) 0.7465(12) 0.2144(15) 0.157(5) Uani 0.25 1 d D U P A -1
C48 C 0.6985(11) 0.7476(11) 0.1782(16) 0.157(5) Uani 0.25 1 d D U P A -1
C49 C 0.7335(10) 0.7081(12) 0.1769(17) 0.159(5) Uani 0.25 1 d D U P A -1
C50 C 0.7310(11) 0.6649(14) 0.2099(16) 0.158(5) Uani 0.25 1 d D U P A -1
C51 C 0.7737(12) 0.6465(18) 0.2413(16) 0.159(5) Uani 0.25 1 d D U P A -1
C52 C 0.7704(12) 0.6171(16) 0.2886(11) 0.160(5) Uani 0.25 1 d D U P A -1
C53 C 0.8024(12) 0.6219(16) 0.3340(11) 0.160(5) Uani 0.25 1 d D U P A -1
C54 C 0.7770(12) 0.6178(16) 0.3846(11) 0.162(5) Uani 0.25 1 d D U P A -1
C55 C 0.7866(12) 0.6445(13) 0.4312(14) 0.160(5) Uani 0.25 1 d D U P A -1
C56 C 0.7490(11) 0.6657(13) 0.4646(17) 0.160(5) Uani 0.25 1 d D U P A -1
C57 C 0.7011(12) 0.6577(12) 0.4530(14) 0.160(5) Uani 0.25 1 d D U P A -1
C58 C 0.6639(12) 0.6964(10) 0.4589(13) 0.160(5) Uani 0.25 1 d D U P A -1
C59 C 0.6378(17) 0.6961(12) 0.4065(13) 0.158(5) Uani 0.25 1 d D U P A -1
C60 C 0.6144(15) 0.7341(11) 0.3808(11) 0.160(5) Uani 0.25 1 d D U P A -1
C61 C 0.6124(16) 0.7350(12) 0.3217(11) 0.156(5) Uani 0.25 1 d D U P A -1
C62 C 0.6303(19) 0.6981(13) 0.2920(12) 0.153(5) Uani 0.25 1 d D U P A -1
C63 C 0.6507(15) 0.6989(13) 0.2386(14) 0.156(5) Uani 0.25 1 d D U P A -1
C64 C 0.6840(13) 0.6577(13) 0.2333(13) 0.158(5) Uani 0.25 1 d D U P A -1
C65 C 0.6860(14) 0.6349(17) 0.2877(13) 0.156(5) Uani 0.25 1 d D U P A -1
C66 C 0.7219(12) 0.6093(15) 0.3108(11) 0.162(5) Uani 0.25 1 d D U P A -1
C67 C 0.7260(11) 0.6092(15) 0.3703(11) 0.161(5) Uani 0.25 1 d D U P A -1
C68 C 0.6917(13) 0.6322(15) 0.4019(13) 0.158(5) Uani 0.25 1 d D U P A -1
C69 C 0.6486(14) 0.6525(13) 0.3762(11) 0.157(5) Uani 0.25 1 d D U P A -1
C70 C 0.6474(15) 0.6545(14) 0.3190(11) 0.154(5) Uani 0.25 1 d D U P A -1
C71 C 0.6841(6) 0.5249(5) -0.0410(5) 0.116(4) Uani 1 1 d . . . . .
C72 C 0.7115(6) 0.5433(5) 0.0020(5) 0.120(4) Uani 1 1 d . . . . .
C73 C 0.7582(6) 0.5252(5) 0.0182(5) 0.118(4) Uani 1 1 d . . . . .
H73 H 0.7720 0.4985 -0.0013 0.142 Uiso 1 1 calc R U . . .
C74 C 0.7838(6) 0.5456(6) 0.0615(5) 0.138(5) Uani 1 1 d . . . . .
H74 H 0.8147 0.5325 0.0714 0.166 Uiso 1 1 calc R U . . .
C75 C 0.7652(10) 0.5850(6) 0.0907(6) 0.163(8) Uani 1 1 d . . . . .
H75 H 0.7837 0.5996 0.1195 0.196 Uiso 1 1 calc R U . . .
C76 C 0.7195(10) 0.6027(7) 0.0774(7) 0.182(9) Uani 1 1 d . . . . .
H76 H 0.7069 0.6289 0.0989 0.218 Uiso 1 1 calc R U . . .
C77 C 0.6897(10) 0.5844(6) 0.0336(6) 0.155(7) Uani 1 1 d . . . . .
C78 C 0.6431(10) 0.6011(8) 0.0188(10) 0.172(8) Uani 1 1 d . . . . .
H78 H 0.6276 0.6247 0.0416 0.206 Uiso 1 1 calc R U . . .
C79 C 0.6198(9) 0.5854(7) -0.0251(9) 0.156(6) Uani 1 1 d . . . . .
C80 C 0.5721(11) 0.6071(7) -0.0431(10) 0.192(9) Uani 1 1 d . . . . .
H80 H 0.5569 0.6314 -0.0209 0.230 Uiso 1 1 calc R U . . .
C81 C 0.5515(8) 0.5933(9) -0.0879(12) 0.196(9) Uani 1 1 d . . . . .
H81 H 0.5237 0.6105 -0.1009 0.236 Uiso 1 1 calc R U . . .
C82 C 0.5684(7) 0.5546(8) -0.1172(9) 0.176(7) Uani 1 1 d . . . . .
H82 H 0.5503 0.5435 -0.1482 0.211 Uiso 1 1 calc R U . . .
C83 C 0.6117(7) 0.5306(6) -0.1032(8) 0.157(6) Uani 1 1 d . . . . .
H83 H 0.6228 0.5041 -0.1253 0.188 Uiso 1 1 calc R U . . .
C84 C 0.6400(7) 0.5458(6) -0.0549(7) 0.139(5) Uani 1 1 d . . . . .
C85 C 0.7029(5) 0.4802(5) -0.0734(4) 0.103(4) Uani 1 1 d . . . . .
C86 C 0.6817(5) 0.4357(5) -0.0660(4) 0.102(4) Uani 1 1 d . . . . .
H86 H 0.6558 0.4318 -0.0403 0.122 Uiso 1 1 calc R U . . .
C87 C 0.6978(4) 0.3977(4) -0.0954(4) 0.092(3) Uani 1 1 d . . . . .
H87 H 0.6825 0.3669 -0.0903 0.111 Uiso 1 1 calc R U . . .
C88 C 0.7355(4) 0.4009(4) -0.1328(3) 0.071(3) Uani 1 1 d . . . . .
C89 C 0.7588(4) 0.4448(4) -0.1414(4) 0.097(3) Uani 1 1 d . . . . .
H89 H 0.7847 0.4474 -0.1673 0.116 Uiso 1 1 calc R U . . .
C90 C 0.7433(5) 0.4864(5) -0.1103(4) 0.118(4) Uani 1 1 d . . . . .
H90 H 0.7592 0.5170 -0.1140 0.142 Uiso 1 1 calc R U . . .
C91 C 0.7463(4) 0.3946(3) 0.1474(3) 0.069(3) Uani 1 1 d . . . . .
C92 C 0.7730(4) 0.4295(4) 0.1843(3) 0.073(3) Uani 1 1 d . . . . .
C93 C 0.8136(4) 0.4153(4) 0.2162(4) 0.085(3) Uani 1 1 d . . . . .
H93 H 0.8238 0.3822 0.2160 0.102 Uiso 1 1 calc R U . . .
C94 C 0.8391(5) 0.4497(5) 0.2485(4) 0.110(4) Uani 1 1 d . . . . .
H94 H 0.8672 0.4404 0.2690 0.132 Uiso 1 1 calc R U . . .
C95 C 0.8222(6) 0.4977(5) 0.2495(5) 0.123(5) Uani 1 1 d . . . . .
H95 H 0.8390 0.5213 0.2710 0.147 Uiso 1 1 calc R U . . .
C96 C 0.7822(6) 0.5114(5) 0.2205(5) 0.127(5) Uani 1 1 d . . . . .
H96 H 0.7703 0.5439 0.2228 0.152 Uiso 1 1 calc R U . . .
C97 C 0.7595(4) 0.4779(5) 0.1879(4) 0.103(4) Uani 1 1 d . . . . .
H97 H 0.7326 0.4886 0.1663 0.124 Uiso 1 1 calc R U . . .
C98 C 0.6934(4) 0.4096(3) 0.1367(3) 0.073(3) Uani 1 1 d . . . . .
C99 C 0.6569(4) 0.3969(4) 0.1731(4) 0.089(3) Uani 1 1 d . . . . .
H99 H 0.6643 0.3784 0.2051 0.107 Uiso 1 1 calc R U . . .
C100 C 0.6093(5) 0.4115(5) 0.1626(5) 0.110(4) Uani 1 1 d . . . . .
H100 H 0.5843 0.4024 0.1877 0.132 Uiso 1 1 calc R U . . .
C101 C 0.5975(5) 0.4384(5) 0.1175(5) 0.112(4) Uani 1 1 d . . . . .
H101 H 0.5648 0.4487 0.1114 0.134 Uiso 1 1 calc R U . . .
C102 C 0.6334(5) 0.4503(4) 0.0812(4) 0.098(3) Uani 1 1 d . . . . .
H102 H 0.6256 0.4686 0.0491 0.117 Uiso 1 1 calc R U . . .
C103 C 0.6816(4) 0.4360(4) 0.0907(3) 0.087(3) Uani 1 1 d . . . . .
H103 H 0.7064 0.4447 0.0650 0.104 Uiso 1 1 calc R U . . .
C104 C 0.7750(4) 0.3865(4) 0.0923(3) 0.071(3) Uani 1 1 d . . . . .
C105 C 0.7568(3) 0.3511(3) 0.0562(3) 0.069(2) Uani 1 1 d . . . . .
H105 H 0.7296 0.3316 0.0663 0.082 Uiso 1 1 calc R U . . .
C106 C 0.7795(4) 0.3449(4) 0.0046(3) 0.079(3) Uani 1 1 d . . . . .
H106 H 0.7676 0.3207 -0.0201 0.095 Uiso 1 1 calc R U . . .
C107 C 0.8186(4) 0.3734(4) -0.0107(4) 0.087(3) Uani 1 1 d . . . . .
H107 H 0.8335 0.3692 -0.0458 0.105 Uiso 1 1 calc R U . . .
C108 C 0.8358(4) 0.4076(4) 0.0252(4) 0.082(3) Uani 1 1 d . . . . .
H108 H 0.8629 0.4272 0.0150 0.098 Uiso 1 1 calc R U . . .
C109 C 0.8140(4) 0.4141(4) 0.0769(3) 0.080(3) Uani 1 1 d . . . . .
H109 H 0.8266 0.4381 0.1015 0.096 Uiso 1 1 calc R U . . .
C110 C 0.5047(12) 0.4602(13) -0.0522(13) 0.42(2) Uani 1 1 d D U . . .
H11A H 0.5375 0.4660 -0.0372 0.509 Uiso 1 1 calc R U . . .
H11B H 0.4872 0.4913 -0.0547 0.509 Uiso 1 1 calc R U . . .
H11C H 0.4868 0.4380 -0.0279 0.509 Uiso 1 1 calc R U . . .
C111 C 0.5092(14) 0.4364(19) -0.1127(19) 0.60(3) Uani 1 1 d D U . . .
H11D H 0.5287 0.4590 -0.1356 0.718 Uiso 1 1 calc R U . . .
H11E H 0.5284 0.4059 -0.1089 0.718 Uiso 1 1 calc R U . . .
C112 C 0.4629(16) 0.4238(15) -0.1452(19) 0.59(3) Uani 1 1 d D U . . .
H11F H 0.4354 0.4258 -0.1188 0.712 Uiso 1 1 calc R U . . .
H11G H 0.4658 0.3891 -0.1560 0.712 Uiso 1 1 calc R U . . .
C113 C 0.3680(13) 0.4770(12) -0.2479(18) 0.45(3) Uani 1 1 d D U . . .
H11H H 0.3328 0.4713 -0.2503 0.544 Uiso 1 1 calc R U . . .
H11I H 0.3741 0.5113 -0.2386 0.544 Uiso 1 1 calc R U . . .
H11J H 0.3832 0.4695 -0.2835 0.544 Uiso 1 1 calc R U . . .
C114 C 0.3899(14) 0.4442(15) -0.2032(17) 0.56(3) Uani 1 1 d D U . . .
H11K H 0.3832 0.4096 -0.2123 0.672 Uiso 1 1 calc R U . . .
H11L H 0.3741 0.4515 -0.1674 0.672 Uiso 1 1 calc R U . . .
C115 C 0.4466(13) 0.4519(14) -0.1976(16) 0.56(2) Uani 1 1 d D U . . .
H11M H 0.4636 0.4390 -0.2305 0.669 Uiso 1 1 calc R U . . .
H11N H 0.4542 0.4871 -0.1939 0.669 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       DENZO
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 1.451(6) . ?
S1 O1 1.451(6) . ?
S1 O2 1.458(6) . ?
S1 C88 1.732(9) . ?
N1 C91 1.528(10) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C1 C2 1.336(18) . ?
C1 C9 1.461(19) . ?
C1 C6 1.476(18) . ?
C2 C3 1.451(18) . ?
C2 C12 1.474(18) . ?
C3 C4 1.360(18) . ?
C3 C14 1.441(18) . ?
C4 C17 1.424(19) . ?
C4 C5 1.455(18) . ?
C5 C6 1.356(18) . ?
C5 C19 1.421(18) . ?
C6 C7 1.428(19) . ?
C7 C8 1.418(18) . ?
C7 C21 1.444(18) . ?
C8 C9 1.416(18) . ?
C8 C24 1.419(18) . ?
C9 C10 1.378(18) . ?
C10 C26 1.417(18) . ?
C10 C11 1.443(18) . ?
C11 C12 1.363(18) . ?
C11 C28 1.469(18) . ?
C12 C13 1.456(18) . ?
C13 C30 1.368(18) . ?
C13 C14 1.453(18) . ?
C14 C15 1.390(18) . ?
C15 C16 1.434(18) . ?
C15 C32 1.444(18) . ?
C16 C17 1.376(18) . ?
C16 C34 1.419(18) . ?
C17 C18 1.425(18) . ?
C18 C36 1.406(18) . ?
C18 C19 1.448(18) . ?
C19 C20 1.414(18) . ?
C20 C38 1.444(18) . ?
C20 C21 1.481(18) . ?
C21 C22 1.430(18) . ?
C22 C23 1.429(18) . ?
C22 C40 1.431(18) . ?
C23 C24 1.434(18) . ?
C23 C42 1.449(19) . ?
C24 C25 1.468(18) . ?
C25 C26 1.425(18) . ?
C25 C44 1.442(19) . ?
C26 C27 1.437(18) . ?
C27 C28 1.442(19) . ?
C27 C46 1.456(18) . ?
C28 C29 1.351(18) . ?
C29 C48 1.461(18) . ?
C29 C30 1.468(19) . ?
C30 C31 1.461(18) . ?
C31 C32 1.370(18) . ?
C31 C49 1.449(18) . ?
C32 C33 1.437(18) . ?
C33 C51 1.432(18) . ?
C33 C34 1.469(19) . ?
C34 C35 1.381(18) . ?
C35 C53 1.430(18) . ?
C35 C36 1.488(18) . ?
C36 C37 1.398(18) . ?
C37 C38 1.434(18) . ?
C37 C55 1.436(18) . ?
C38 C39 1.431(18) . ?
C39 C40 1.365(18) . ?
C39 C56 1.475(18) . ?
C40 C41 1.476(18) . ?
C41 C58 1.372(18) . ?
C41 C42 1.445(18) . ?
C42 C43 1.354(18) . ?
C43 C44 1.433(18) . ?
C43 C60 1.470(19) . ?
C44 C45 1.420(18) . ?
C45 C46 1.414(18) . ?
C45 C61 1.461(18) . ?
C46 C47 1.469(18) . ?
C47 C48 1.426(18) . ?
C47 C63 1.441(18) . ?
C48 C49 1.447(18) . ?
C49 C50 1.429(18) . ?
C50 C64 1.421(18) . ?
C50 C51 1.483(18) . ?
C51 C52 1.404(18) . ?
C52 C53 1.413(19) . ?
C52 C66 1.449(19) . ?
C53 C54 1.414(18) . ?
C54 C55 1.372(18) . ?
C54 C67 1.458(19) . ?
C55 C56 1.433(18) . ?
C56 C57 1.360(18) . ?
C57 C68 1.442(18) . ?
C57 C58 1.479(18) . ?
C58 C59 1.456(18) . ?
C59 C60 1.370(18) . ?
C59 C69 1.433(18) . ?
C60 C61 1.433(18) . ?
C61 C62 1.336(18) . ?
C62 C63 1.410(18) . ?
C62 C70 1.439(18) . ?
C63 C64 1.457(18) . ?
C64 C65 1.459(18) . ?
C65 C66 1.333(18) . ?
C65 C70 1.408(18) . ?
C66 C67 1.447(18) . ?
C67 C68 1.365(18) . ?
C68 C69 1.447(18) . ?
C69 C70 1.389(18) . ?
C71 C72 1.378(17) . ?
C71 C84 1.379(19) . ?
C71 C85 1.543(16) . ?
C72 C73 1.427(17) . ?
C72 C77 1.48(2) . ?
C73 C74 1.380(16) . ?
C73 H73 0.9500 . ?
C74 C75 1.39(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.38(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.43(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.40(2) . ?
C78 C79 1.31(2) . ?
C78 H78 0.9500 . ?
C79 C84 1.42(2) . ?
C79 C80 1.50(3) . ?
C80 C81 1.28(2) . ?
C80 H80 0.9500 . ?
C81 C82 1.36(2) . ?
C81 H81 0.9500 . ?
C82 C83 1.40(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.47(2) . ?
C83 H83 0.9500 . ?
C85 C86 1.362(15) . ?
C85 C90 1.432(15) . ?
C86 C87 1.338(14) . ?
C86 H86 0.9500 . ?
C87 C88 1.377(13) . ?
C87 H87 0.9500 . ?
C88 C89 1.375(13) . ?
C89 C90 1.430(15) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.499(12) . ?
C91 C98 1.530(13) . ?
C91 C104 1.565(12) . ?
C92 C97 1.380(13) . ?
C92 C93 1.408(13) . ?
C93 C94 1.410(14) . ?
C93 H93 0.9500 . ?
C94 C95 1.395(17) . ?
C94 H94 0.9500 . ?
C95 C96 1.353(18) . ?
C95 H95 0.9500 . ?
C96 C97 1.361(15) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 C103 1.368(12) . ?
C98 C99 1.378(13) . ?
C99 C100 1.385(14) . ?
C99 H99 0.9500 . ?
C100 C101 1.359(14) . ?
C100 H100 0.9500 . ?
C101 C102 1.357(14) . ?
C101 H101 0.9500 . ?
C102 C103 1.397(14) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 C109 1.362(12) . ?
C104 C105 1.398(12) . ?
C105 C106 1.407(11) . ?
C105 H105 0.9500 . ?
C106 C107 1.375(13) . ?
C106 H106 0.9500 . ?
C107 C108 1.362(13) . ?
C107 H107 0.9500 . ?
C108 C109 1.399(12) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 C111 1.61(2) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.53(2) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 C115 1.55(2) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C113 C114 1.53(2) . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C114 C115 1.57(2) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?

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
O3 S1 O1 111.6(4) . . ?
O3 S1 O2 114.1(4) . . ?
O1 S1 O2 111.6(3) . . ?
O3 S1 C88 105.7(4) . . ?
O1 S1 C88 107.6(4) . . ?
O2 S1 C88 105.6(4) . . ?
C91 N1 H1A 109.5 . . ?
C91 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C91 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 C1 C9 117(2) . . ?
C2 C1 C6 120(2) . . ?
C9 C1 C6 107.9(18) . . ?
C1 C2 C3 123(2) . . ?
C1 C2 C12 125(2) . . ?
C3 C2 C12 106.1(17) . . ?
C4 C3 C14 126(2) . . ?
C4 C3 C2 117(2) . . ?
C14 C3 C2 109.9(18) . . ?
C3 C4 C17 115(2) . . ?
C3 C4 C5 121(2) . . ?
C17 C4 C5 108.8(19) . . ?
C6 C5 C19 125(2) . . ?
C6 C5 C4 121(2) . . ?
C19 C5 C4 108.5(17) . . ?
C5 C6 C7 120(2) . . ?
C5 C6 C1 118(2) . . ?
C7 C6 C1 107.9(18) . . ?
C8 C7 C6 106.0(19) . . ?
C8 C7 C21 123(3) . . ?
C6 C7 C21 119(2) . . ?
C9 C8 C7 113.1(18) . . ?
C9 C8 C24 118(2) . . ?
C7 C8 C24 125(2) . . ?
C10 C9 C8 123(3) . . ?
C10 C9 C1 119(2) . . ?
C8 C9 C1 104.6(19) . . ?
C9 C10 C26 121(2) . . ?
C9 C10 C11 123(2) . . ?
C26 C10 C11 106.1(18) . . ?
C12 C11 C10 119(2) . . ?
C12 C11 C28 116(2) . . ?
C10 C11 C28 110.1(19) . . ?
C11 C12 C13 119(2) . . ?
C11 C12 C2 117(2) . . ?
C13 C12 C2 108.0(19) . . ?
C30 C13 C14 122(2) . . ?
C30 C13 C12 125(2) . . ?
C14 C13 C12 107.9(17) . . ?
C15 C14 C3 119(2) . . ?
C15 C14 C13 119(2) . . ?
C3 C14 C13 107.3(19) . . ?
C14 C15 C16 114(2) . . ?
C14 C15 C32 118(2) . . ?
C16 C15 C32 111(2) . . ?
C17 C16 C34 119(2) . . ?
C17 C16 C15 126(2) . . ?
C34 C16 C15 106.2(18) . . ?
C16 C17 C4 120(2) . . ?
C16 C17 C18 125(2) . . ?
C4 C17 C18 105.6(18) . . ?
C36 C18 C17 117(2) . . ?
C36 C18 C19 122(2) . . ?
C17 C18 C19 111.3(18) . . ?
C20 C19 C5 117(2) . . ?
C20 C19 C18 122(2) . . ?
C5 C19 C18 105.1(19) . . ?
C19 C20 C38 114(2) . . ?
C19 C20 C21 120(2) . . ?
C38 C20 C21 119(2) . . ?
C22 C21 C7 112(2) . . ?
C22 C21 C20 120(2) . . ?
C7 C21 C20 119(2) . . ?
C23 C22 C21 121(2) . . ?
C23 C22 C40 111.5(18) . . ?
C21 C22 C40 118(2) . . ?
C22 C23 C24 126(3) . . ?
C22 C23 C42 108.3(19) . . ?
C24 C23 C42 111(2) . . ?
C8 C24 C23 109.6(19) . . ?
C8 C24 C25 117(2) . . ?
C23 C24 C25 129(2) . . ?
C26 C25 C44 110(2) . . ?
C26 C25 C24 123(2) . . ?
C44 C25 C24 117(2) . . ?
C10 C26 C25 115(2) . . ?
C10 C26 C27 109.2(17) . . ?
C25 C26 C27 131(2) . . ?
C26 C27 C28 109(2) . . ?
C26 C27 C46 116(2) . . ?
C28 C27 C46 113(2) . . ?
C29 C28 C27 125(2) . . ?
C29 C28 C11 125(2) . . ?
C27 C28 C11 103.9(16) . . ?
C28 C29 C48 124(3) . . ?
C28 C29 C30 119(2) . . ?
C48 C29 C30 105.5(18) . . ?
C13 C30 C31 119(3) . . ?
C13 C30 C29 116(2) . . ?
C31 C30 C29 110(2) . . ?
C32 C31 C49 121(3) . . ?
C32 C31 C30 119(2) . . ?
C49 C31 C30 106.9(19) . . ?
C31 C32 C33 127(2) . . ?
C31 C32 C15 123(2) . . ?
C33 C32 C15 104.6(17) . . ?
C51 C33 C32 113(2) . . ?
C51 C33 C34 115(2) . . ?
C32 C33 C34 108.4(19) . . ?
C35 C34 C16 117(2) . . ?
C35 C34 C33 125(2) . . ?
C16 C34 C33 108.3(18) . . ?
C34 C35 C53 114(2) . . ?
C34 C35 C36 124(2) . . ?
C53 C35 C36 117(2) . . ?
C37 C36 C18 114(2) . . ?
C37 C36 C35 122(2) . . ?
C18 C36 C35 117(2) . . ?
C36 C37 C38 124(2) . . ?
C36 C37 C55 118(2) . . ?
C38 C37 C55 108.6(18) . . ?
C39 C38 C37 110.6(19) . . ?
C39 C38 C20 117(2) . . ?
C37 C38 C20 120(2) . . ?
C40 C39 C38 124(3) . . ?
C40 C39 C56 118(2) . . ?
C38 C39 C56 103.8(18) . . ?
C39 C40 C22 121(2) . . ?
C39 C40 C41 120(2) . . ?
C22 C40 C41 103.4(17) . . ?
C58 C41 C42 115(2) . . ?
C58 C41 C40 123(2) . . ?
C42 C41 C40 111.2(19) . . ?
C43 C42 C41 128(2) . . ?
C43 C42 C23 119(2) . . ?
C41 C42 C23 105.2(17) . . ?
C42 C43 C44 133(2) . . ?
C42 C43 C60 119(2) . . ?
C44 C43 C60 103.5(16) . . ?
C45 C44 C43 113(2) . . ?
C45 C44 C25 117(2) . . ?
C43 C44 C25 111(2) . . ?
C46 C45 C44 132(2) . . ?
C46 C45 C61 116(2) . . ?
C44 C45 C61 104.6(17) . . ?
C45 C46 C27 109.1(19) . . ?
C45 C46 C47 125(2) . . ?
C27 C46 C47 122(2) . . ?
C48 C47 C63 112(2) . . ?
C48 C47 C46 122(2) . . ?
C63 C47 C46 116(2) . . ?
C47 C48 C49 121(2) . . ?
C47 C48 C29 114(2) . . ?
C49 C48 C29 109(2) . . ?
C50 C49 C48 125(3) . . ?
C50 C49 C31 115(2) . . ?
C48 C49 C31 108.4(19) . . ?
C64 C50 C49 112.4(19) . . ?
C64 C50 C51 117(2) . . ?
C49 C50 C51 122(2) . . ?
C52 C51 C33 114.7(19) . . ?
C52 C51 C50 124(2) . . ?
C33 C51 C50 120.0(19) . . ?
C51 C52 C53 123(3) . . ?
C51 C52 C66 116(2) . . ?
C53 C52 C66 107.1(18) . . ?
C52 C53 C54 111.2(19) . . ?
C52 C53 C35 119(2) . . ?
C54 C53 C35 118(2) . . ?
C55 C54 C53 125(2) . . ?
C55 C54 C67 118(2) . . ?
C53 C54 C67 106.3(18) . . ?
C54 C55 C56 123(2) . . ?
C54 C55 C37 119(2) . . ?
C56 C55 C37 105.9(19) . . ?
C57 C56 C55 121(2) . . ?
C57 C56 C39 121(2) . . ?
C55 C56 C39 111.0(18) . . ?
C56 C57 C68 115(2) . . ?
C56 C57 C58 122(2) . . ?
C68 C57 C58 107.9(18) . . ?
C41 C58 C59 116(2) . . ?
C41 C58 C57 116(2) . . ?
C59 C58 C57 104.5(19) . . ?
C60 C59 C69 120(2) . . ?
C60 C59 C58 128(2) . . ?
C69 C59 C58 110.5(16) . . ?
C59 C60 C61 119(2) . . ?
C59 C60 C43 111(2) . . ?
C61 C60 C43 108(2) . . ?
C62 C61 C60 121(2) . . ?
C62 C61 C45 117(2) . . ?
C60 C61 C45 108.7(18) . . ?
C61 C62 C63 129(2) . . ?
C61 C62 C70 120(2) . . ?
C63 C62 C70 107.6(17) . . ?
C62 C63 C47 116(2) . . ?
C62 C63 C64 108.5(18) . . ?
C47 C63 C64 126(2) . . ?
C50 C64 C63 120(2) . . ?
C50 C64 C65 113(2) . . ?
C63 C64 C65 105.9(19) . . ?
C66 C65 C70 122(2) . . ?
C66 C65 C64 129(2) . . ?
C70 C65 C64 107.3(16) . . ?
C65 C66 C67 119(2) . . ?
C65 C66 C52 116(3) . . ?
C67 C66 C52 107.5(18) . . ?
C68 C67 C66 120(2) . . ?
C68 C67 C54 117(2) . . ?
C66 C67 C54 108.0(18) . . ?
C67 C68 C57 126(2) . . ?
C67 C68 C69 120(2) . . ?
C57 C68 C69 109.2(17) . . ?
C70 C69 C59 118(2) . . ?
C70 C69 C68 118(2) . . ?
C59 C69 C68 106(2) . . ?
C69 C70 C65 120(2) . . ?
C69 C70 C62 120(2) . . ?
C65 C70 C62 108(2) . . ?
C72 C71 C84 120.6(13) . . ?
C72 C71 C85 119.6(14) . . ?
C84 C71 C85 119.8(12) . . ?
C71 C72 C73 124.6(13) . . ?
C71 C72 C77 116.7(16) . . ?
C73 C72 C77 118.7(15) . . ?
C74 C73 C72 121.6(13) . . ?
C74 C73 H73 119.2 . . ?
C72 C73 H73 119.2 . . ?
C73 C74 C75 121.1(16) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
C76 C75 C74 119.1(18) . . ?
C76 C75 H75 120.4 . . ?
C74 C75 H75 120.4 . . ?
C75 C76 C77 124.4(19) . . ?
C75 C76 H76 117.8 . . ?
C77 C76 H76 117.8 . . ?
C78 C77 C76 126(2) . . ?
C78 C77 C72 118.7(16) . . ?
C76 C77 C72 115(2) . . ?
C79 C78 C77 123(2) . . ?
C79 C78 H78 118.6 . . ?
C77 C78 H78 118.6 . . ?
C78 C79 C84 118(2) . . ?
C78 C79 C80 122(2) . . ?
C84 C79 C80 120(2) . . ?
C81 C80 C79 121(2) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C80 C81 C82 122(2) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 H81 119.2 . . ?
C81 C82 C83 122(2) . . ?
C81 C82 H82 119.0 . . ?
C83 C82 H82 119.0 . . ?
C82 C83 C84 120.6(17) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C71 C84 C79 122.4(18) . . ?
C71 C84 C83 122.8(14) . . ?
C79 C84 C83 115(2) . . ?
C86 C85 C90 121.2(11) . . ?
C86 C85 C71 120.0(11) . . ?
C90 C85 C71 118.8(13) . . ?
C87 C86 C85 119.1(11) . . ?
C87 C86 H86 120.5 . . ?
C85 C86 H86 120.5 . . ?
C86 C87 C88 123.2(11) . . ?
C86 C87 H87 118.4 . . ?
C88 C87 H87 118.4 . . ?
C89 C88 C87 120.2(9) . . ?
C89 C88 S1 121.8(8) . . ?
C87 C88 S1 117.9(9) . . ?
C88 C89 C90 118.6(10) . . ?
C88 C89 H89 120.7 . . ?
C90 C89 H89 120.7 . . ?
C89 C90 C85 117.7(11) . . ?
C89 C90 H90 121.2 . . ?
C85 C90 H90 121.2 . . ?
C92 C91 N1 107.2(7) . . ?
C92 C91 C98 113.1(8) . . ?
N1 C91 C98 108.0(7) . . ?
C92 C91 C104 110.8(8) . . ?
N1 C91 C104 105.8(7) . . ?
C98 C91 C104 111.6(7) . . ?
C97 C92 C93 116.3(9) . . ?
C97 C92 C91 121.3(9) . . ?
C93 C92 C91 122.4(9) . . ?
C92 C93 C94 120.8(11) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 H93 119.6 . . ?
C95 C94 C93 118.3(12) . . ?
C95 C94 H94 120.9 . . ?
C93 C94 H94 120.9 . . ?
C96 C95 C94 121.5(11) . . ?
C96 C95 H95 119.3 . . ?
C94 C95 H95 119.3 . . ?
C95 C96 C97 119.0(13) . . ?
C95 C96 H96 120.5 . . ?
C97 C96 H96 120.5 . . ?
C96 C97 C92 124.1(11) . . ?
C96 C97 H97 117.9 . . ?
C92 C97 H97 117.9 . . ?
C103 C98 C99 118.9(10) . . ?
C103 C98 C91 120.3(9) . . ?
C99 C98 C91 120.8(8) . . ?
C98 C99 C100 119.5(9) . . ?
C98 C99 H99 120.2 . . ?
C100 C99 H99 120.2 . . ?
C101 C100 C99 121.8(11) . . ?
C101 C100 H100 119.1 . . ?
C99 C100 H100 119.1 . . ?
C102 C101 C100 118.6(11) . . ?
C102 C101 H101 120.7 . . ?
C100 C101 H101 120.7 . . ?
C101 C102 C103 120.7(10) . . ?
C101 C102 H102 119.6 . . ?
C103 C102 H102 119.6 . . ?
C98 C103 C102 120.3(10) . . ?
C98 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C109 C104 C105 119.5(8) . . ?
C109 C104 C91 123.3(9) . . ?
C105 C104 C91 117.1(9) . . ?
C104 C105 C106 119.0(9) . . ?
C104 C105 H105 120.5 . . ?
C106 C105 H105 120.5 . . ?
C107 C106 C105 121.0(9) . . ?
C107 C106 H106 119.5 . . ?
C105 C106 H106 119.5 . . ?
C108 C107 C106 119.1(9) . . ?
C108 C107 H107 120.4 . . ?
C106 C107 H107 120.4 . . ?
C107 C108 C109 120.9(10) . . ?
C107 C108 H108 119.6 . . ?
C109 C108 H108 119.6 . . ?
C104 C109 C108 120.6(9) . . ?
C104 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C111 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 C110 120(3) . . ?
C112 C111 H11D 107.4 . . ?
C110 C111 H11D 107.4 . . ?
C112 C111 H11E 107.4 . . ?
C110 C111 H11E 107.4 . . ?
H11D C111 H11E 106.9 . . ?
C111 C112 C115 123(3) . . ?
C111 C112 H11F 106.5 . . ?
C115 C112 H11F 106.5 . . ?
C111 C112 H11G 106.5 . . ?
C115 C112 H11G 106.5 . . ?
H11F C112 H11G 106.5 . . ?
C114 C113 H11H 109.5 . . ?
C114 C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C114 C113 H11J 109.5 . . ?
H11H C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
C113 C114 C115 112(3) . . ?
C113 C114 H11K 109.3 . . ?
C115 C114 H11K 109.3 . . ?
C113 C114 H11L 109.3 . . ?
C115 C114 H11L 109.3 . . ?
H11K C114 H11L 108.0 . . ?
C112 C115 C114 107(3) . . ?
C112 C115 H11M 110.4 . . ?
C114 C115 H11M 110.4 . . ?
C112 C115 H11N 110.4 . . ?
C114 C115 H11N 110.4 . . ?
H11M C115 H11N 108.6 . . ?

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
C9 C1 C2 C3 -136(4) . . . . ?
C6 C1 C2 C3 -3(6) . . . . ?
C9 C1 C2 C12 11(6) . . . . ?
C6 C1 C2 C12 145(4) . . . . ?
C1 C2 C3 C4 -1(7) . . . . ?
C12 C2 C3 C4 -154(4) . . . . ?
C1 C2 C3 C14 153(4) . . . . ?
C12 C2 C3 C14 0(5) . . . . ?
C14 C3 C4 C17 -8(6) . . . . ?
C2 C3 C4 C17 141(4) . . . . ?
C14 C3 C4 C5 -142(4) . . . . ?
C2 C3 C4 C5 7(6) . . . . ?
C3 C4 C5 C6 -10(6) . . . . ?
C17 C4 C5 C6 -146(4) . . . . ?
C3 C4 C5 C19 144(4) . . . . ?
C17 C4 C5 C19 8(5) . . . . ?
C19 C5 C6 C7 -10(6) . . . . ?
C4 C5 C6 C7 140(4) . . . . ?
C19 C5 C6 C1 -144(4) . . . . ?
C4 C5 C6 C1 5(6) . . . . ?
C2 C1 C6 C5 1(5) . . . . ?
C9 C1 C6 C5 138(4) . . . . ?
C2 C1 C6 C7 -139(4) . . . . ?
C9 C1 C6 C7 -2(4) . . . . ?
C5 C6 C7 C8 -134(4) . . . . ?
C1 C6 C7 C8 5(4) . . . . ?
C5 C6 C7 C21 11(5) . . . . ?
C1 C6 C7 C21 149(4) . . . . ?
C6 C7 C8 C9 -7(5) . . . . ?
C21 C7 C8 C9 -149(4) . . . . ?
C6 C7 C8 C24 149(5) . . . . ?
C21 C7 C8 C24 7(7) . . . . ?
C7 C8 C9 C10 146(4) . . . . ?
C24 C8 C9 C10 -12(6) . . . . ?
C7 C8 C9 C1 6(5) . . . . ?
C24 C8 C9 C1 -152(4) . . . . ?
C2 C1 C9 C10 -6(5) . . . . ?
C6 C1 C9 C10 -145(4) . . . . ?
C2 C1 C9 C8 136(4) . . . . ?
C6 C1 C9 C8 -3(4) . . . . ?
C8 C9 C10 C26 5(6) . . . . ?
C1 C9 C10 C26 140(4) . . . . ?
C8 C9 C10 C11 -136(4) . . . . ?
C1 C9 C10 C11 -2(6) . . . . ?
C9 C10 C11 C12 5(6) . . . . ?
C26 C10 C11 C12 -141(4) . . . . ?
C9 C10 C11 C28 142(4) . . . . ?
C26 C10 C11 C28 -4(5) . . . . ?
C10 C11 C12 C13 133(4) . . . . ?
C28 C11 C12 C13 -2(5) . . . . ?
C10 C11 C12 C2 0(5) . . . . ?
C28 C11 C12 C2 -135(4) . . . . ?
C1 C2 C12 C11 -8(6) . . . . ?
C3 C2 C12 C11 144(4) . . . . ?
C1 C2 C12 C13 -146(4) . . . . ?
C3 C2 C12 C13 6(5) . . . . ?
C11 C12 C13 C30 8(6) . . . . ?
C2 C12 C13 C30 145(4) . . . . ?
C11 C12 C13 C14 -146(4) . . . . ?
C2 C12 C13 C14 -9(4) . . . . ?
C4 C3 C14 C15 7(6) . . . . ?
C2 C3 C14 C15 -144(4) . . . . ?
C4 C3 C14 C13 145(4) . . . . ?
C2 C3 C14 C13 -6(5) . . . . ?
C30 C13 C14 C15 -7(6) . . . . ?
C12 C13 C14 C15 147(3) . . . . ?
C30 C13 C14 C3 -146(4) . . . . ?
C12 C13 C14 C3 9(4) . . . . ?
C3 C14 C15 C16 -1(5) . . . . ?
C13 C14 C15 C16 -135(4) . . . . ?
C3 C14 C15 C32 133(4) . . . . ?
C13 C14 C15 C32 -1(5) . . . . ?
C14 C15 C16 C17 -3(6) . . . . ?
C32 C15 C16 C17 -140(4) . . . . ?
C14 C15 C16 C34 145(4) . . . . ?
C32 C15 C16 C34 7(5) . . . . ?
C34 C16 C17 C4 -142(4) . . . . ?
C15 C16 C17 C4 1(6) . . . . ?
C34 C16 C17 C18 -1(6) . . . . ?
C15 C16 C17 C18 142(4) . . . . ?
C3 C4 C17 C16 4(6) . . . . ?
C5 C4 C17 C16 143(4) . . . . ?
C3 C4 C17 C18 -144(4) . . . . ?
C5 C4 C17 C18 -5(5) . . . . ?
C16 C17 C18 C36 2(6) . . . . ?
C4 C17 C18 C36 147(4) . . . . ?
C16 C17 C18 C19 -145(4) . . . . ?
C4 C17 C18 C19 0(5) . . . . ?
C6 C5 C19 C20 5(6) . . . . ?
C4 C5 C19 C20 -148(4) . . . . ?
C6 C5 C19 C18 145(4) . . . . ?
C4 C5 C19 C18 -8(4) . . . . ?
C36 C18 C19 C20 -3(6) . . . . ?
C17 C18 C19 C20 143(4) . . . . ?
C36 C18 C19 C5 -141(4) . . . . ?
C17 C18 C19 C5 5(5) . . . . ?
C5 C19 C20 C38 149(4) . . . . ?
C18 C19 C20 C38 16(5) . . . . ?
C5 C19 C20 C21 -1(6) . . . . ?
C18 C19 C20 C21 -134(4) . . . . ?
C8 C7 C21 C22 -17(6) . . . . ?
C6 C7 C21 C22 -154(4) . . . . ?
C8 C7 C21 C20 130(4) . . . . ?
C6 C7 C21 C20 -7(6) . . . . ?
C19 C20 C21 C22 147(4) . . . . ?
C38 C20 C21 C22 -1(5) . . . . ?
C19 C20 C21 C7 3(6) . . . . ?
C38 C20 C21 C7 -145(4) . . . . ?
C7 C21 C22 C23 11(6) . . . . ?
C20 C21 C22 C23 -136(4) . . . . ?
C7 C21 C22 C40 154(4) . . . . ?
C20 C21 C22 C40 7(6) . . . . ?
C21 C22 C23 C24 6(6) . . . . ?
C40 C22 C23 C24 -140(4) . . . . ?
C21 C22 C23 C42 142(4) . . . . ?
C40 C22 C23 C42 -4(5) . . . . ?
C9 C8 C24 C23 164(4) . . . . ?
C7 C8 C24 C23 9(7) . . . . ?
C9 C8 C24 C25 5(7) . . . . ?
C7 C8 C24 C25 -150(4) . . . . ?
C22 C23 C24 C8 -16(6) . . . . ?
C42 C23 C24 C8 -150(4) . . . . ?
C22 C23 C24 C25 140(5) . . . . ?
C42 C23 C24 C25 6(6) . . . . ?
C8 C24 C25 C26 8(7) . . . . ?
C23 C24 C25 C26 -146(5) . . . . ?
C8 C24 C25 C44 150(4) . . . . ?
C23 C24 C25 C44 -4(7) . . . . ?
C9 C10 C26 C25 8(6) . . . . ?
C11 C10 C26 C25 155(4) . . . . ?
C9 C10 C26 C27 -151(4) . . . . ?
C11 C10 C26 C27 -4(5) . . . . ?
C44 C25 C26 C10 -159(4) . . . . ?
C24 C25 C26 C10 -15(6) . . . . ?
C44 C25 C26 C27 -5(7) . . . . ?
C24 C25 C26 C27 139(5) . . . . ?
C10 C26 C27 C28 11(5) . . . . ?
C25 C26 C27 C28 -144(5) . . . . ?
C10 C26 C27 C46 140(4) . . . . ?
C25 C26 C27 C46 -15(6) . . . . ?
C26 C27 C28 C29 139(4) . . . . ?
C46 C27 C28 C29 9(5) . . . . ?
C26 C27 C28 C11 -13(4) . . . . ?
C46 C27 C28 C11 -143(3) . . . . ?
C12 C11 C28 C29 -3(6) . . . . ?
C10 C11 C28 C29 -142(4) . . . . ?
C12 C11 C28 C27 149(3) . . . . ?
C10 C11 C28 C27 11(4) . . . . ?
C27 C28 C29 C48 -6(6) . . . . ?
C11 C28 C29 C48 141(4) . . . . ?
C27 C28 C29 C30 -144(4) . . . . ?
C11 C28 C29 C30 3(6) . . . . ?
C14 C13 C30 C31 10(6) . . . . ?
C12 C13 C30 C31 -141(4) . . . . ?
C14 C13 C30 C29 143(4) . . . . ?
C12 C13 C30 C29 -8(6) . . . . ?
C28 C29 C30 C13 3(6) . . . . ?
C48 C29 C30 C13 -142(4) . . . . ?
C28 C29 C30 C31 140(4) . . . . ?
C48 C29 C30 C31 -5(5) . . . . ?
C13 C30 C31 C32 -3(6) . . . . ?
C29 C30 C31 C32 -139(4) . . . . ?
C13 C30 C31 C49 138(4) . . . . ?
C29 C30 C31 C49 2(5) . . . . ?
C49 C31 C32 C33 7(6) . . . . ?
C30 C31 C32 C33 143(4) . . . . ?
C49 C31 C32 C15 -141(4) . . . . ?
C30 C31 C32 C15 -5(6) . . . . ?
C14 C15 C32 C31 7(6) . . . . ?
C16 C15 C32 C31 142(4) . . . . ?
C14 C15 C32 C33 -147(3) . . . . ?
C16 C15 C32 C33 -12(4) . . . . ?
C31 C32 C33 C51 -13(6) . . . . ?
C15 C32 C33 C51 140(4) . . . . ?
C31 C32 C33 C34 -141(4) . . . . ?
C15 C32 C33 C34 11(4) . . . . ?
C17 C16 C34 C35 0(6) . . . . ?
C15 C16 C34 C35 -149(4) . . . . ?
C17 C16 C34 C33 149(4) . . . . ?
C15 C16 C34 C33 0(5) . . . . ?
C51 C33 C34 C35 11(6) . . . . ?
C32 C33 C34 C35 139(5) . . . . ?
C51 C33 C34 C16 -135(4) . . . . ?
C32 C33 C34 C16 -7(5) . . . . ?
C16 C34 C35 C53 155(4) . . . . ?
C33 C34 C35 C53 12(7) . . . . ?
C16 C34 C35 C36 -1(7) . . . . ?
C33 C34 C35 C36 -144(4) . . . . ?
C17 C18 C36 C37 -154(4) . . . . ?
C19 C18 C36 C37 -11(6) . . . . ?
C17 C18 C36 C35 -2(6) . . . . ?
C19 C18 C36 C35 142(4) . . . . ?
C34 C35 C36 C37 151(5) . . . . ?
C53 C35 C36 C37 -4(7) . . . . ?
C34 C35 C36 C18 2(7) . . . . ?
C53 C35 C36 C18 -154(4) . . . . ?
C18 C36 C37 C38 11(6) . . . . ?
C35 C36 C37 C38 -139(4) . . . . ?
C18 C36 C37 C55 154(4) . . . . ?
C35 C36 C37 C55 3(6) . . . . ?
C36 C37 C38 C39 144(4) . . . . ?
C55 C37 C38 C39 -2(5) . . . . ?
C36 C37 C38 C20 2(6) . . . . ?
C55 C37 C38 C20 -144(4) . . . . ?
C19 C20 C38 C39 -155(4) . . . . ?
C21 C20 C38 C39 -5(5) . . . . ?
C19 C20 C38 C37 -15(5) . . . . ?
C21 C20 C38 C37 135(4) . . . . ?
C37 C38 C39 C40 -139(4) . . . . ?
C20 C38 C39 C40 4(6) . . . . ?
C37 C38 C39 C56 0(4) . . . . ?
C20 C38 C39 C56 143(4) . . . . ?
C38 C39 C40 C22 2(5) . . . . ?
C56 C39 C40 C22 -131(4) . . . . ?
C38 C39 C40 C41 133(3) . . . . ?
C56 C39 C40 C41 1(5) . . . . ?
C23 C22 C40 C39 139(4) . . . . ?
C21 C22 C40 C39 -8(5) . . . . ?
C23 C22 C40 C41 1(4) . . . . ?
C21 C22 C40 C41 -146(4) . . . . ?
C39 C40 C41 C58 6(5) . . . . ?
C22 C40 C41 C58 145(4) . . . . ?
C39 C40 C41 C42 -136(4) . . . . ?
C22 C40 C41 C42 3(4) . . . . ?
C58 C41 C42 C43 -3(6) . . . . ?
C40 C41 C42 C43 142(4) . . . . ?
C58 C41 C42 C23 -151(3) . . . . ?
C40 C41 C42 C23 -6(4) . . . . ?
C22 C23 C42 C43 -145(4) . . . . ?
C24 C23 C42 C43 -2(5) . . . . ?
C22 C23 C42 C41 6(4) . . . . ?
C24 C23 C42 C41 149(4) . . . . ?
C41 C42 C43 C44 -146(4) . . . . ?
C23 C42 C43 C44 -2(7) . . . . ?
C41 C42 C43 C60 3(7) . . . . ?
C23 C42 C43 C60 147(4) . . . . ?
C42 C43 C44 C45 137(5) . . . . ?
C60 C43 C44 C45 -16(4) . . . . ?
C42 C43 C44 C25 4(6) . . . . ?
C60 C43 C44 C25 -148(3) . . . . ?
C26 C25 C44 C45 15(5) . . . . ?
C24 C25 C44 C45 -131(4) . . . . ?
C26 C25 C44 C43 146(4) . . . . ?
C24 C25 C44 C43 -1(5) . . . . ?
C43 C44 C45 C46 -137(5) . . . . ?
C25 C44 C45 C46 -6(6) . . . . ?
C43 C44 C45 C61 12(4) . . . . ?
C25 C44 C45 C61 142(3) . . . . ?
C44 C45 C46 C27 -13(7) . . . . ?
C61 C45 C46 C27 -159(4) . . . . ?
C44 C45 C46 C47 143(4) . . . . ?
C61 C45 C46 C47 -2(7) . . . . ?
C26 C27 C46 C45 22(5) . . . . ?
C28 C27 C46 C45 148(4) . . . . ?
C26 C27 C46 C47 -136(4) . . . . ?
C28 C27 C46 C47 -9(5) . . . . ?
C45 C46 C47 C48 -147(4) . . . . ?
C27 C46 C47 C48 7(6) . . . . ?
C45 C46 C47 C63 -5(6) . . . . ?
C27 C46 C47 C63 149(4) . . . . ?
C63 C47 C48 C49 -12(5) . . . . ?
C46 C47 C48 C49 131(4) . . . . ?
C63 C47 C48 C29 -146(4) . . . . ?
C46 C47 C48 C29 -3(5) . . . . ?
C28 C29 C48 C47 2(6) . . . . ?
C30 C29 C48 C47 145(3) . . . . ?
C28 C29 C48 C49 -137(4) . . . . ?
C30 C29 C48 C49 6(5) . . . . ?
C47 C48 C49 C50 1(6) . . . . ?
C29 C48 C49 C50 137(4) . . . . ?
C47 C48 C49 C31 -141(4) . . . . ?
C29 C48 C49 C31 -5(5) . . . . ?
C32 C31 C49 C50 -4(6) . . . . ?
C30 C31 C49 C50 -144(4) . . . . ?
C32 C31 C49 C48 142(4) . . . . ?
C30 C31 C49 C48 1(5) . . . . ?
C48 C49 C50 C64 16(6) . . . . ?
C31 C49 C50 C64 156(4) . . . . ?
C48 C49 C50 C51 -132(5) . . . . ?
C31 C49 C50 C51 7(6) . . . . ?
C32 C33 C51 C52 -155(4) . . . . ?
C34 C33 C51 C52 -30(5) . . . . ?
C32 C33 C51 C50 15(6) . . . . ?
C34 C33 C51 C50 141(4) . . . . ?
C64 C50 C51 C52 8(7) . . . . ?
C49 C50 C51 C52 155(5) . . . . ?
C64 C50 C51 C33 -161(4) . . . . ?
C49 C50 C51 C33 -14(7) . . . . ?
C33 C51 C52 C53 27(6) . . . . ?
C50 C51 C52 C53 -143(4) . . . . ?
C33 C51 C52 C66 163(4) . . . . ?
C50 C51 C52 C66 -7(7) . . . . ?
C51 C52 C53 C54 139(4) . . . . ?
C66 C52 C53 C54 0(5) . . . . ?
C51 C52 C53 C35 -3(6) . . . . ?
C66 C52 C53 C35 -142(4) . . . . ?
C34 C35 C53 C52 -16(6) . . . . ?
C36 C35 C53 C52 142(4) . . . . ?
C34 C35 C53 C54 -156(4) . . . . ?
C36 C35 C53 C54 2(6) . . . . ?
C52 C53 C54 C55 -142(4) . . . . ?
C35 C53 C54 C55 1(6) . . . . ?
C52 C53 C54 C67 1(5) . . . . ?
C35 C53 C54 C67 144(4) . . . . ?
C53 C54 C55 C56 137(4) . . . . ?
C67 C54 C55 C56 -3(6) . . . . ?
C53 C54 C55 C37 -1(6) . . . . ?
C67 C54 C55 C37 -141(4) . . . . ?
C36 C37 C55 C54 -1(6) . . . . ?
C38 C37 C55 C54 147(4) . . . . ?
C36 C37 C55 C56 -145(4) . . . . ?
C38 C37 C55 C56 3(5) . . . . ?
C54 C55 C56 C57 4(6) . . . . ?
C37 C55 C56 C57 146(4) . . . . ?
C54 C55 C56 C39 -146(4) . . . . ?
C37 C55 C56 C39 -4(5) . . . . ?
C40 C39 C56 C57 -6(6) . . . . ?
C38 C39 C56 C57 -147(4) . . . . ?
C40 C39 C56 C55 144(4) . . . . ?
C38 C39 C56 C55 3(4) . . . . ?
C55 C56 C57 C68 -7(5) . . . . ?
C39 C56 C57 C68 140(4) . . . . ?
C55 C56 C57 C58 -141(4) . . . . ?
C39 C56 C57 C58 6(6) . . . . ?
C42 C41 C58 C59 11(5) . . . . ?
C40 C41 C58 C59 -130(3) . . . . ?
C42 C41 C58 C57 134(3) . . . . ?
C40 C41 C58 C57 -7(5) . . . . ?
C56 C57 C58 C41 1(5) . . . . ?
C68 C57 C58 C41 -136(3) . . . . ?
C56 C57 C58 C59 130(4) . . . . ?
C68 C57 C58 C59 -7(4) . . . . ?
C41 C58 C59 C60 -23(6) . . . . ?
C57 C58 C59 C60 -151(4) . . . . ?
C41 C58 C59 C69 143(4) . . . . ?
C57 C58 C59 C69 14(4) . . . . ?
C69 C59 C60 C61 -16(6) . . . . ?
C58 C59 C60 C61 149(4) . . . . ?
C69 C59 C60 C43 -143(4) . . . . ?
C58 C59 C60 C43 22(6) . . . . ?
C42 C43 C60 C59 -11(5) . . . . ?
C44 C43 C60 C59 146(4) . . . . ?
C42 C43 C60 C61 -144(4) . . . . ?
C44 C43 C60 C61 13(4) . . . . ?
C59 C60 C61 C62 4(6) . . . . ?
C43 C60 C61 C62 132(4) . . . . ?
C59 C60 C61 C45 -136(4) . . . . ?
C43 C60 C61 C45 -7(4) . . . . ?
C46 C45 C61 C62 11(6) . . . . ?
C44 C45 C61 C62 -143(4) . . . . ?
C46 C45 C61 C60 152(4) . . . . ?
C44 C45 C61 C60 -2(4) . . . . ?
C60 C61 C62 C63 -150(5) . . . . ?
C45 C61 C62 C63 -14(7) . . . . ?
C60 C61 C62 C70 7(7) . . . . ?
C45 C61 C62 C70 143(4) . . . . ?
C61 C62 C63 C47 7(7) . . . . ?
C70 C62 C63 C47 -153(4) . . . . ?
C61 C62 C63 C64 155(5) . . . . ?
C70 C62 C63 C64 -5(5) . . . . ?
C48 C47 C63 C62 149(4) . . . . ?
C46 C47 C63 C62 3(5) . . . . ?
C48 C47 C63 C64 7(5) . . . . ?
C46 C47 C63 C64 -138(4) . . . . ?
C49 C50 C64 C63 -21(5) . . . . ?
C51 C50 C64 C63 129(4) . . . . ?
C49 C50 C64 C65 -146(4) . . . . ?
C51 C50 C64 C65 3(5) . . . . ?
C62 C63 C64 C50 -134(4) . . . . ?
C47 C63 C64 C50 10(6) . . . . ?
C62 C63 C64 C65 -5(5) . . . . ?
C47 C63 C64 C65 139(4) . . . . ?
C50 C64 C65 C66 -20(7) . . . . ?
C63 C64 C65 C66 -152(5) . . . . ?
C50 C64 C65 C70 146(4) . . . . ?
C63 C64 C65 C70 13(5) . . . . ?
C70 C65 C66 C67 -11(6) . . . . ?
C64 C65 C66 C67 152(4) . . . . ?
C70 C65 C66 C52 -142(4) . . . . ?
C64 C65 C66 C52 22(7) . . . . ?
C51 C52 C66 C65 -7(5) . . . . ?
C53 C52 C66 C65 135(4) . . . . ?
C51 C52 C66 C67 -143(4) . . . . ?
C53 C52 C66 C67 0(4) . . . . ?
C65 C66 C67 C68 4(5) . . . . ?
C52 C66 C67 C68 139(4) . . . . ?
C65 C66 C67 C54 -133(4) . . . . ?
C52 C66 C67 C54 1(4) . . . . ?
C55 C54 C67 C68 6(5) . . . . ?
C53 C54 C67 C68 -141(4) . . . . ?
C55 C54 C67 C66 145(4) . . . . ?
C53 C54 C67 C66 -1(4) . . . . ?
C66 C67 C68 C57 -145(4) . . . . ?
C54 C67 C68 C57 -11(6) . . . . ?
C66 C67 C68 C69 6(6) . . . . ?
C54 C67 C68 C69 141(4) . . . . ?
C56 C57 C68 C67 12(6) . . . . ?
C58 C57 C68 C67 152(4) . . . . ?
C56 C57 C68 C69 -142(4) . . . . ?
C58 C57 C68 C69 -2(4) . . . . ?
C60 C59 C69 C70 17(6) . . . . ?
C58 C59 C69 C70 -150(4) . . . . ?
C60 C59 C69 C68 151(4) . . . . ?
C58 C59 C69 C68 -16(5) . . . . ?
C67 C68 C69 C70 -10(6) . . . . ?
C57 C68 C69 C70 146(4) . . . . ?
C67 C68 C69 C59 -145(4) . . . . ?
C57 C68 C69 C59 11(4) . . . . ?
C59 C69 C70 C65 132(4) . . . . ?
C68 C69 C70 C65 3(6) . . . . ?
C59 C69 C70 C62 -7(6) . . . . ?
C68 C69 C70 C62 -136(4) . . . . ?
C66 C65 C70 C69 8(7) . . . . ?
C64 C65 C70 C69 -159(4) . . . . ?
C66 C65 C70 C62 151(5) . . . . ?
C64 C65 C70 C62 -16(5) . . . . ?
C61 C62 C70 C69 -5(7) . . . . ?
C63 C62 C70 C69 156(4) . . . . ?
C61 C62 C70 C65 -148(5) . . . . ?
C63 C62 C70 C65 13(5) . . . . ?
C84 C71 C72 C73 -177.8(14) . . . . ?
C85 C71 C72 C73 3(2) . . . . ?
C84 C71 C72 C77 3(2) . . . . ?
C85 C71 C72 C77 -176.3(12) . . . . ?
C71 C72 C73 C74 179.6(13) . . . . ?
C77 C72 C73 C74 -1(2) . . . . ?
C72 C73 C74 C75 -1(2) . . . . ?
C73 C74 C75 C76 2(2) . . . . ?
C74 C75 C76 C77 -2(3) . . . . ?
C75 C76 C77 C78 180(2) . . . . ?
C75 C76 C77 C72 0(3) . . . . ?
C71 C72 C77 C78 1(2) . . . . ?
C73 C72 C77 C78 -177.9(15) . . . . ?
C71 C72 C77 C76 -179.4(14) . . . . ?
C73 C72 C77 C76 2(2) . . . . ?
C76 C77 C78 C79 173.5(19) . . . . ?
C72 C77 C78 C79 -7(3) . . . . ?
C77 C78 C79 C84 8(3) . . . . ?
C77 C78 C79 C80 -174.2(19) . . . . ?
C78 C79 C80 C81 176(2) . . . . ?
C84 C79 C80 C81 -7(3) . . . . ?
C79 C80 C81 C82 8(4) . . . . ?
C80 C81 C82 C83 -6(4) . . . . ?
C81 C82 C83 C84 2(3) . . . . ?
C72 C71 C84 C79 -2(2) . . . . ?
C85 C71 C84 C79 177.1(14) . . . . ?
C72 C71 C84 C83 174.2(14) . . . . ?
C85 C71 C84 C83 -6(2) . . . . ?
C78 C79 C84 C71 -3(3) . . . . ?
C80 C79 C84 C71 178.8(17) . . . . ?
C78 C79 C84 C83 179.8(17) . . . . ?
C80 C79 C84 C83 2(2) . . . . ?
C82 C83 C84 C71 -176.6(17) . . . . ?
C82 C83 C84 C79 0(2) . . . . ?
C72 C71 C85 C86 106.4(16) . . . . ?
C84 C71 C85 C86 -73.1(17) . . . . ?
C72 C71 C85 C90 -72.5(16) . . . . ?
C84 C71 C85 C90 108.1(16) . . . . ?
C90 C85 C86 C87 -2.6(18) . . . . ?
C71 C85 C86 C87 178.6(11) . . . . ?
C85 C86 C87 C88 0.7(18) . . . . ?
C86 C87 C88 C89 0.3(16) . . . . ?
C86 C87 C88 S1 -178.5(9) . . . . ?
O3 S1 C88 C89 109.2(8) . . . . ?
O1 S1 C88 C89 -10.2(9) . . . . ?
O2 S1 C88 C89 -129.5(8) . . . . ?
O3 S1 C88 C87 -72.1(8) . . . . ?
O1 S1 C88 C87 168.6(7) . . . . ?
O2 S1 C88 C87 49.2(8) . . . . ?
C87 C88 C89 C90 0.6(15) . . . . ?
S1 C88 C89 C90 179.3(8) . . . . ?
C88 C89 C90 C85 -2.3(16) . . . . ?
C86 C85 C90 C89 3.4(17) . . . . ?
C71 C85 C90 C89 -177.8(11) . . . . ?
N1 C91 C92 C97 -144.9(9) . . . . ?
C98 C91 C92 C97 -26.0(12) . . . . ?
C104 C91 C92 C97 100.2(11) . . . . ?
N1 C91 C92 C93 36.3(11) . . . . ?
C98 C91 C92 C93 155.2(9) . . . . ?
C104 C91 C92 C93 -78.6(10) . . . . ?
C97 C92 C93 C94 -1.8(14) . . . . ?
C91 C92 C93 C94 177.1(8) . . . . ?
C92 C93 C94 C95 2.3(15) . . . . ?
C93 C94 C95 C96 0.0(19) . . . . ?
C94 C95 C96 C97 -3(2) . . . . ?
C95 C96 C97 C92 3(2) . . . . ?
C93 C92 C97 C96 -1.0(16) . . . . ?
C91 C92 C97 C96 -179.9(11) . . . . ?
C92 C91 C98 C103 94.7(9) . . . . ?
N1 C91 C98 C103 -146.8(8) . . . . ?
C104 C91 C98 C103 -31.0(11) . . . . ?
C92 C91 C98 C99 -85.0(11) . . . . ?
N1 C91 C98 C99 33.4(10) . . . . ?
C104 C91 C98 C99 149.3(9) . . . . ?
C103 C98 C99 C100 -0.5(15) . . . . ?
C91 C98 C99 C100 179.2(9) . . . . ?
C98 C99 C100 C101 -0.6(18) . . . . ?
C99 C100 C101 C102 1.4(19) . . . . ?
C100 C101 C102 C103 -1.2(18) . . . . ?
C99 C98 C103 C102 0.7(14) . . . . ?
C91 C98 C103 C102 -179.1(9) . . . . ?
C101 C102 C103 C98 0.2(16) . . . . ?
C92 C91 C104 C109 -10.5(12) . . . . ?
N1 C91 C104 C109 -126.3(9) . . . . ?
C98 C91 C104 C109 116.5(10) . . . . ?
C92 C91 C104 C105 173.9(8) . . . . ?
N1 C91 C104 C105 58.1(10) . . . . ?
C98 C91 C104 C105 -59.1(10) . . . . ?
C109 C104 C105 C106 0.1(13) . . . . ?
C91 C104 C105 C106 175.8(8) . . . . ?
C104 C105 C106 C107 -0.7(14) . . . . ?
C105 C106 C107 C108 0.8(15) . . . . ?
C106 C107 C108 C109 -0.3(15) . . . . ?
C105 C104 C109 C108 0.4(14) . . . . ?
C91 C104 C109 C108 -175.0(8) . . . . ?
C107 C108 C109 C104 -0.3(15) . . . . ?
C110 C111 C112 C115 110(5) . . . . ?
C111 C112 C115 C114 -156(4) . . . . ?
C113 C114 C115 C112 171(4) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O1 . . 2_655 2.846(8) 0.910 1.941 172.4 no
N1 H1B O2 . . 14_665 2.698(9) 0.910 1.826 159.7 no
N1 H1C O3 . . 15_655 2.813(9) 0.910 1.913 169.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        SPA/TPMA/C70
