# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 1572348'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;

#==============================================================================
# start Validation Reply Form
_vrf_PLAT412_I                   
;
PROBLEM: Short Intra XH3 .. XHn     H15A   ..  H15C    ..       1.36 Ang.  
RESPONSE: These alerts are generated because there is a large amount of 
disorder in the structure. In particular the disordered S-Me moieties are 
very dynamic. Short contacts between disordered fragments are to be expected.
;
# end Validation Reply Form
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H24 S6'
_chemical_formula_moiety         'C27 H24 S6'
_chemical_formula_weight         540.88
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'P 3'
_space_group_name_Hall           'P 3'
_space_group_IT_number           143
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
#------------------------------------------------------------------------------
_cell_length_a                   39.0759(5)
_cell_length_b                   39.0759(5)
_cell_length_c                   7.99482(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     10572.0(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    26373
_cell_measurement_theta_min      3.81
_cell_measurement_theta_max      74.82
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5076.00
_exptl_absorpt_coefficient_mu    5.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_T_max  0.760

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            58781
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_theta_max         75.376
_diffrn_reflns_theta_min         3.919
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             25042
_reflns_number_gt                21402
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.922
_reflns_Friedel_fraction_full    0.966

#==============================================================================
# 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          0.0923
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2465
_refine_ls_wR_factor_gt          0.2176
_refine_ls_number_restraints     313
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         25042
_refine_ls_number_parameters     1812
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1782P)²+1.8672P] 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          0.015
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 7389 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C C 0.0180 0.0090 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
H H 0.0000 0.0000 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
S S 0.3330 0.5570 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'

#==============================================================================
# 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
S27 S 0.55512(13) 0.53454(13) 0.5365(5) 0.0701(9) Uani 1 1 d . . . . .
S13 S 0.48503(13) 0.43316(12) 1.0508(5) 0.0689(9) Uani 1 1 d . . . . .
S28 S 0.63636(15) 0.53925(14) 0.5378(6) 0.0753(10) Uani 1 1 d . . . . .
S12 S 0.45455(14) 0.29628(14) 0.5438(6) 0.0724(10) Uani 1 1 d . . . . .
S14 S 0.48646(13) 0.35587(13) 1.0456(5) 0.0692(9) Uani 1 1 d . . . . .
S6 S 0.75993(14) 0.63774(16) 1.0438(6) 0.0753(11) Uani 1 1 d . . . . .
S11 S 0.37705(16) 0.21784(14) 0.5562(5) 0.0736(10) Uani 1 1 d . . . . .
S26 S 0.58782(13) 0.39770(12) 0.1456(6) 0.0773(10) Uani 1 1 d . . . . .
S15 S 0.30978(13) 0.18481(12) 1.0509(5) 0.0694(9) Uani 1 1 d . . . . .
S7 S 0.44369(13) 0.46429(11) 0.5363(5) 0.0672(9) Uani 1 1 d . . . . .
S18 S 0.31851(16) 0.43959(15) 1.0391(6) 0.0777(11) Uani 1 1 d . . . . .
S5 S 0.68028(16) 0.55964(16) 1.0386(6) 0.0793(11) Uani 1 1 d . . . . .
S3 S 0.51294(11) 0.64333(12) 1.0452(5) 0.0649(8) Uani 1 1 d . . . . .
S31 S 0.62157(15) 0.78093(13) 0.5563(6) 0.0726(10) Uani 1 1 d . . . . .
S25 S 0.53643(12) 0.21283(12) 0.1456(7) 0.0774(11) Uani 1 1 d . . . . .
S4 S 0.51410(12) 0.56599(13) 1.0508(5) 0.0671(9) Uani 1 1 d . . . . .
S24 S 0.52334(12) 0.26297(14) 0.6448(7) 0.0822(11) Uani 1 1 d . . . . .
S9 S 0.19978(13) 0.28609(14) 0.5577(6) 0.0739(10) Uani 1 1 d . . . . .
S23 S 0.64952(14) 0.44904(14) 0.6418(8) 0.0865(13) Uani 1 1 d . . . . .
S32 S 0.54419(14) 0.70250(14) 0.5447(5) 0.0713(9) Uani 1 1 d . . . . .
S17 S 0.23952(15) 0.36202(16) 1.0444(6) 0.0753(11) Uani 1 1 d . . . . .
S29 S 0.79926(15) 0.71348(16) 0.5574(6) 0.0782(10) Uani 1 1 d . . . . .
S16 S 0.23223(14) 0.18641(15) 1.0521(7) 0.0806(11) Uani 1 1 d . . . . .
S30 S 0.79815(17) 0.79110(16) 0.5533(7) 0.0881(13) Uani 1 1 d . . . . .
S1 S 0.76624(14) 0.81231(15) 1.0515(6) 0.0792(11) Uani 1 1 d . . . . .
S20 S 0.41176(11) 0.60175(12) 0.1454(6) 0.0757(10) Uani 1 1 d . . . . .
S2 S 0.68898(13) 0.81383(12) 1.0507(5) 0.0694(9) Uani 1 1 d . . . . .
S8 S 0.36337(14) 0.46038(12) 0.5375(6) 0.0711(10) Uani 1 1 d . . . . .
S10 S 0.20136(17) 0.20827(15) 0.5550(7) 0.0893(13) Uani 1 1 d . . . . .
S19 S 0.32284(12) 0.53633(11) 0.1450(7) 0.0780(11) Uani 1 1 d . . . . .
S21 S 0.26064(14) 0.52337(11) 0.6458(7) 0.0800(11) Uani 1 1 d . . . . .
S22 S 0.35079(13) 0.55125(13) 0.6430(7) 0.0805(11) Uani 1 1 d . . . . .
C6 C 0.6525(4) 0.6369(4) 0.8220(19) 0.055(3) Uani 1 1 d . . . . .
C92 C 0.6685(5) 0.6152(4) 0.3976(18) 0.058(3) Uani 1 1 d . . . . .
C19 C 0.6469(5) 0.6016(5) 0.8976(19) 0.064(3) Uani 1 1 d . . . . .
C85 C 0.6970(5) 0.6810(4) 0.3237(19) 0.060(3) Uani 1 1 d . . . . .
C88 C 0.6219(5) 0.6759(5) 0.3258(17) 0.061(3) Uani 1 1 d . . . . .
C3 C 0.6570(5) 0.7115(4) 0.8294(19) 0.060(3) Uani 1 1 d . . . . .
C96 C 0.7564(6) 0.7506(6) 0.463(2) 0.080(5) Uani 1 1 d . . . . .
C56 C 0.3817(5) 0.3608(5) 0.825(2) 0.066(3) Uani 1 1 d . . . . .
C1 C 0.6891(4) 0.6718(4) 0.8212(19) 0.057(3) Uani 1 1 d . . . . .
C84 C 0.6625(6) 0.6442(5) 0.324(2) 0.067(4) Uani 1 1 d . . . . .
C28 C 0.3780(5) 0.3251(5) 0.3252(17) 0.061(3) Uani 1 1 d . . . . .
C18 C 0.6013(5) 0.5764(5) 0.9350(19) 0.062(3) Uani 1 1 d . . . . .
H18A H 0.588421 0.552973 0.861040 0.074 Uiso 1 1 calc R U . . .
H18B H 0.596459 0.567508 1.052940 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6170(5) 0.6392(4) 0.819(2) 0.060(3) Uani 1 1 d . . . . .
C14 C 0.5876(4) 0.6790(4) 0.906(2) 0.059(3) Uani 1 1 d . . . . .
C78 C 0.4796(6) 0.3057(5) 1.016(2) 0.075(4) Uani 1 1 d . . . . .
H78A H 0.474403 0.298256 0.897784 0.113 Uiso 1 1 calc R U . . .
H78B H 0.457182 0.286636 1.083631 0.113 Uiso 1 1 calc R U . . .
H78C H 0.503590 0.305587 1.051231 0.113 Uiso 1 1 calc R U . . .
C73 C 0.2814(5) 0.3625(6) 0.953(2) 0.073(4) Uani 1 1 d . . . . .
C4 C 0.6187(5) 0.6748(5) 0.831(2) 0.067(4) Uani 1 1 d . . . . .
C70 C 0.2740(4) 0.2617(4) 0.9025(18) 0.059(3) Uani 1 1 d . . . . .
C40 C 0.2864(5) 0.3645(5) 0.433(2) 0.070(4) Uani 1 1 d . . . . .
H40A H 0.281809 0.369546 0.549527 0.084 Uiso 1 1 calc R U . . .
H40B H 0.273025 0.373973 0.355974 0.084 Uiso 1 1 calc R U . . .
C60 C 0.3099(5) 0.3283(4) 0.822(2) 0.062(3) Uani 1 1 d . . . . .
C67 C 0.3465(5) 0.2601(4) 0.905(2) 0.062(3) Uani 1 1 d . . . . .
C20 C 0.6802(6) 0.6009(6) 0.949(2) 0.076(4) Uani 1 1 d . . . . .
C41 C 0.2719(5) 0.3200(5) 0.4039(19) 0.062(3) Uani 1 1 d . . . . .
C38 C 0.3643(5) 0.4190(5) 0.4511(19) 0.065(4) Uani 1 1 d . . . . .
C36 C 0.4061(5) 0.3895(5) 0.3969(18) 0.064(3) Uani 1 1 d . . . . .
C89 C 0.5915(6) 0.6094(6) 0.400(2) 0.075(5) Uani 1 1 d . . . . .
C11 C 0.6901(4) 0.7726(5) 0.960(2) 0.077(4) Uani 1 1 d . . . . .
C98 C 0.7002(6) 0.7742(5) 0.446(2) 0.075(4) Uani 1 1 d . . . . .
H98A H 0.702939 0.782106 0.565383 0.090 Uiso 1 1 calc R U . . .
H98B H 0.710510 0.798100 0.375215 0.090 Uiso 1 1 calc R U . . .
C87 C 0.6565(5) 0.7124(5) 0.3259(19) 0.064(3) Uani 1 1 d . . . . .
C61 C 0.3470(4) 0.3636(4) 0.8227(17) 0.055(3) Uani 1 1 d . . . . .
C91 C 0.6344(4) 0.5803(5) 0.451(2) 0.071(4) Uani 1 1 d . . . . .
C115 C 0.3787(6) 0.6109(4) 0.250(3) 0.080(5) Uani 1 1 d . . . . .
C105 C 0.6873(8) 0.5508(9) 0.503(3) 0.107(8) Uani 1 1 d . . . . .
H10A H 0.693965 0.556872 0.384229 0.160 Uiso 1 1 calc R U . . .
H10B H 0.689961 0.528029 0.534460 0.160 Uiso 1 1 calc R U . . .
H10C H 0.705212 0.573701 0.570783 0.160 Uiso 1 1 calc R U . . .
C143 C 0.6234(5) 0.3889(5) 0.255(2) 0.077(4) Uani 1 1 d . . . . .
C66 C 0.3886(4) 0.2730(4) 0.944(2) 0.064(3) Uani 1 1 d . . . . .
H66A H 0.398662 0.259316 0.871724 0.077 Uiso 1 1 calc R U . . .
H66B H 0.392124 0.268382 1.062495 0.077 Uiso 1 1 calc R U . . .
C72 C 0.2777(5) 0.3271(5) 0.8941(18) 0.065(4) Uani 1 1 d . . . . .
C75 C 0.3544(5) 0.3979(5) 0.8926(19) 0.063(3) Uani 1 1 d . . . . .
C16 C 0.5547(4) 0.6089(5) 0.955(2) 0.064(3) Uani 1 1 d . . . . .
C50 C 0.3139(8) 0.4500(6) 0.505(3) 0.104(8) Uani 1 1 d . . . . .
H50A H 0.305847 0.440893 0.389614 0.157 Uiso 1 1 calc R U . . .
H50B H 0.312487 0.474100 0.523552 0.157 Uiso 1 1 calc R U . . .
H50C H 0.296140 0.429463 0.582868 0.157 Uiso 1 1 calc R U . . .
C7 C 0.7220(5) 0.6735(6) 0.895(2) 0.068(4) Uani 1 1 d . . . . .
C34 C 0.4127(5) 0.3317(5) 0.4010(18) 0.063(3) Uani 1 1 d . . . . .
C90 C 0.5980(5) 0.5794(4) 0.4418(18) 0.065(3) Uani 1 1 d . . . . .
C65 C 0.4100(4) 0.3192(4) 0.902(2) 0.061(3) Uani 1 1 d . . . . .
C33 C 0.3429(5) 0.2878(5) 0.326(2) 0.063(3) Uani 1 1 d . . . . .
C31 C 0.3024(5) 0.3181(4) 0.3250(17) 0.057(3) Uani 1 1 d . . . . .
C69 C 0.2739(4) 0.2288(4) 0.958(2) 0.062(3) Uani 1 1 d . . . . .
C83 C 0.6239(5) 0.6402(4) 0.3195(18) 0.059(3) Uani 1 1 d . . . . .
C9 C 0.7256(4) 0.7372(5) 0.9029(19) 0.060(3) Uani 1 1 d . . . . .
C26 C 0.6302(6) 0.5193(6) 1.007(3) 0.086(5) Uani 1 1 d . . . . .
H26A H 0.623626 0.517309 0.887471 0.130 Uiso 1 1 calc R U . . .
H26B H 0.611820 0.524400 1.070605 0.130 Uiso 1 1 calc R U . . .
H26C H 0.628219 0.494555 1.044631 0.130 Uiso 1 1 calc R U . . .
C93 C 0.7139(4) 0.6361(4) 0.431(2) 0.067(4) Uani 1 1 d . . . . .
H93A H 0.719319 0.631360 0.547145 0.080 Uiso 1 1 calc R U . . .
H93B H 0.726852 0.626469 0.352719 0.080 Uiso 1 1 calc R U . . .
C99 C 0.6586(5) 0.7451(4) 0.4039(19) 0.061(3) Uani 1 1 d . . . . .
C12 C 0.6540(5) 0.7401(5) 0.905(2) 0.066(4) Uani 1 1 d . . . . .
C68 C 0.3106(5) 0.2273(5) 0.959(2) 0.069(4) Uani 1 1 d . . . . .
C2 C 0.6904(5) 0.7084(5) 0.825(2) 0.067(4) Uani 1 1 d . . . . .
C102 C 0.5871(4) 0.6685(4) 0.4044(18) 0.056(3) Uani 1 1 d . . . . .
C58 C 0.3429(5) 0.2899(5) 0.831(2) 0.063(3) Uani 1 1 d . . . . .
C95 C 0.7598(5) 0.7146(5) 0.466(2) 0.065(3) Uani 1 1 d . . . . .
C74 C 0.3178(5) 0.3970(5) 0.953(2) 0.066(4) Uani 1 1 d . . . . .
C71 C 0.2493(5) 0.2825(5) 0.935(3) 0.076(4) Uani 1 1 d . . . . .
H71A H 0.240400 0.279056 1.052378 0.091 Uiso 1 1 calc R U . . .
H71B H 0.225787 0.271311 0.860815 0.091 Uiso 1 1 calc R U . . .
C30 C 0.3375(5) 0.3557(5) 0.3207(19) 0.061(3) Uani 1 1 d . . . . .
C142 C 0.6111(5) 0.3518(4) 0.309(3) 0.083(5) Uani 1 1 d . . . . .
C24 C 0.5193(5) 0.6913(6) 1.017(3) 0.079(5) Uani 1 1 d . . . . .
H24A H 0.532577 0.702256 0.910379 0.118 Uiso 1 1 calc R U . . .
H24B H 0.535329 0.708530 1.108772 0.118 Uiso 1 1 calc R U . . .
H24C H 0.493366 0.689590 1.017016 0.118 Uiso 1 1 calc R U . . .
C55 C 0.4961(8) 0.3445(7) 0.511(3) 0.092(6) Uani 1 1 d . . . . .
H55A H 0.495843 0.352853 0.396046 0.138 Uiso 1 1 calc R U . . .
H55B H 0.520542 0.343800 0.530940 0.138 Uiso 1 1 calc R U . . .
H55C H 0.494773 0.363131 0.589061 0.138 Uiso 1 1 calc R U . . .
C122 C 0.3357(5) 0.5815(5) 0.758(3) 0.082(5) Uani 1 1 d . . . . .
C15 C 0.5563(4) 0.6465(4) 0.9573(18) 0.059(3) Uani 1 1 d . . . . .
C10 C 0.7259(5) 0.7711(6) 0.956(2) 0.076(4) Uani 1 1 d . . . . .
C44 C 0.2786(5) 0.2514(4) 0.406(2) 0.064(3) Uani 1 1 d . . . . .
C64 C 0.4431(4) 0.3529(4) 0.9594(19) 0.061(3) Uani 1 1 d . . . . .
C59 C 0.3086(5) 0.2915(5) 0.8273(19) 0.059(3) Uani 1 1 d . . . . .
C103 C 0.5618(4) 0.6224(4) 0.4343(19) 0.061(3) Uani 1 1 d . . . . .
H10D H 0.551794 0.616262 0.550534 0.073 Uiso 1 1 calc R U . . .
H10E H 0.539201 0.609844 0.355760 0.073 Uiso 1 1 calc R U . . .
C130 C 0.6357(6) 0.3805(5) 0.815(3) 0.081(5) Uani 1 1 d . . . . .
C135 C 0.6006(6) 0.4348(7) 0.723(3) 0.087(5) Uani 1 1 d . . . . .
H13C H 0.581404 0.408394 0.682413 0.130 Uiso 1 1 calc R U . . .
H13D H 0.592808 0.453837 0.685728 0.130 Uiso 1 1 calc R U . . .
H13E H 0.601164 0.434553 0.845942 0.130 Uiso 1 1 calc R U . . .
C132 C 0.5934(5) 0.3521(5) 0.779(3) 0.074(4) Uani 1 1 d . . . . .
H13F H 0.586684 0.353462 0.661057 0.089 Uiso 1 1 calc R U . . .
H13G H 0.575712 0.356450 0.853390 0.089 Uiso 1 1 calc R U . . .
C86 C 0.6939(6) 0.7155(6) 0.325(2) 0.073(4) Uani 1 1 d . . . . .
C45 C 0.2994(7) 0.2258(6) 0.450(2) 0.083(5) Uani 1 1 d . . . . .
H45A H 0.296023 0.218166 0.569857 0.099 Uiso 1 1 calc R U . . .
H45B H 0.288956 0.201725 0.380238 0.099 Uiso 1 1 calc R U . . .
C29 C 0.3743(4) 0.3594(4) 0.3226(19) 0.058(3) Uani 1 1 d . . . . .
C57 C 0.3810(4) 0.3246(4) 0.8292(19) 0.057(3) Uani 1 1 d . . . . .
C76 C 0.3987(4) 0.4236(4) 0.9356(19) 0.060(3) Uani 1 1 d . . . . .
H76A H 0.412020 0.447448 0.864176 0.072 Uiso 1 1 calc R U . . .
H76B H 0.402923 0.431448 1.054866 0.072 Uiso 1 1 calc R U . . .
C63 C 0.4441(4) 0.3903(5) 0.9529(18) 0.059(3) Uani 1 1 d . . . . .
C97 C 0.7219(5) 0.7506(5) 0.409(2) 0.071(4) Uani 1 1 d . . . . .
C37 C 0.4027(5) 0.4215(5) 0.449(2) 0.065(3) Uani 1 1 d . . . . .
C48 C 0.4117(5) 0.2965(5) 0.454(2) 0.068(4) Uani 1 1 d . . . . .
C82 C 0.3659(7) 0.4786(5) 1.000(3) 0.100(7) Uani 1 1 d . . . . .
H82A H 0.368396 0.503087 1.044711 0.149 Uiso 1 1 calc R U . . .
H82B H 0.385283 0.473329 1.054577 0.149 Uiso 1 1 calc R U . . .
H82C H 0.370704 0.481265 0.879297 0.149 Uiso 1 1 calc R U . . .
C32 C 0.3056(5) 0.2850(4) 0.3275(19) 0.065(4) Uani 1 1 d . . . . .
C62 C 0.4118(4) 0.3947(4) 0.8959(18) 0.053(3) Uani 1 1 d . . . . .
C108 C 0.6073(6) 0.8017(5) 0.382(2) 0.078(4) Uani 1 1 d . . . . .
H10F H 0.626404 0.808797 0.291077 0.117 Uiso 1 1 calc R U . . .
H10G H 0.606957 0.825377 0.420555 0.117 Uiso 1 1 calc R U . . .
H10H H 0.580943 0.782105 0.342692 0.117 Uiso 1 1 calc R U . . .
C100 C 0.6210(5) 0.7385(5) 0.456(2) 0.066(3) Uani 1 1 d . . . . .
C22 C 0.8096(7) 0.8050(9) 1.013(5) 0.133(12) Uani 1 1 d . . . . .
H22A H 0.827438 0.824623 0.931765 0.199 Uiso 1 1 calc R U . . .
H22B H 0.800235 0.778398 0.968961 0.199 Uiso 1 1 calc R U . . .
H22C H 0.823761 0.808282 1.118317 0.199 Uiso 1 1 calc R U . . .
C47 C 0.3785(5) 0.2606(5) 0.456(2) 0.070(4) Uani 1 1 d . . . . .
C145 C 0.5782(5) 0.4267(5) 0.294(2) 0.080(4) Uani 1 1 d . . . . .
H14A H 0.559016 0.433139 0.246381 0.120 Uiso 1 1 calc R U . . .
H14B H 0.567546 0.411505 0.397187 0.120 Uiso 1 1 calc R U . . .
H14C H 0.602883 0.451141 0.318647 0.120 Uiso 1 1 calc R U . . .
C140 C 0.5898(5) 0.2823(4) 0.311(3) 0.072(4) Uani 1 1 d . . . . .
C35 C 0.4380(5) 0.3770(5) 0.4328(19) 0.064(3) Uani 1 1 d . . . . .
H35A H 0.460610 0.389878 0.354663 0.077 Uiso 1 1 calc R U . . .
H35B H 0.447761 0.382953 0.549460 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7183(5) 0.6377(5) 0.949(2) 0.069(4) Uani 1 1 d . . . . .
C23 C 0.7128(6) 0.8519(5) 0.882(3) 0.084(5) Uani 1 1 d . . . . .
H23A H 0.693903 0.846107 0.791174 0.126 Uiso 1 1 calc R U . . .
H23B H 0.736048 0.851459 0.839568 0.126 Uiso 1 1 calc R U . . .
H23C H 0.720859 0.878125 0.928429 0.126 Uiso 1 1 calc R U . . .
C52 C 0.1691(8) 0.2799(8) 0.373(3) 0.103(7) Uani 1 1 d . . . . .
H52A H 0.144933 0.279675 0.408368 0.155 Uiso 1 1 calc R U . . .
H52B H 0.183849 0.301792 0.295386 0.155 Uiso 1 1 calc R U . . .
H52C H 0.162032 0.254839 0.317800 0.155 Uiso 1 1 calc R U . . .
C42 C 0.2411(4) 0.2856(5) 0.464(2) 0.067(4) Uani 1 1 d . . . . .
C94 C 0.7285(5) 0.6801(5) 0.402(2) 0.064(3) Uani 1 1 d . . . . .
C101 C 0.5852(5) 0.7013(5) 0.453(2) 0.063(3) Uani 1 1 d . . . . .
C114 C 0.3355(4) 0.5807(4) 0.258(3) 0.081(5) Uani 1 1 d . . . . .
C8 C 0.7514(4) 0.7161(5) 0.939(2) 0.068(4) Uani 1 1 d . . . . .
H8A H 0.775020 0.726892 0.865665 0.082 Uiso 1 1 calc R U . . .
H8B H 0.759729 0.718929 1.057051 0.082 Uiso 1 1 calc R U . . .
C43 C 0.2441(6) 0.2495(5) 0.458(2) 0.073(4) Uani 1 1 d . . . . .
C13 C 0.6096(4) 0.7253(5) 0.940(2) 0.065(3) Uani 1 1 d . . . . .
H13A H 0.599509 0.738318 0.864690 0.078 Uiso 1 1 calc R U . . .
H13B H 0.605718 0.730740 1.057413 0.078 Uiso 1 1 calc R U . . .
C46 C 0.3423(6) 0.2550(5) 0.409(2) 0.071(4) Uani 1 1 d . . . . .
C139 C 0.5813(6) 0.2457(5) 0.255(2) 0.074(4) Uani 1 1 d . . . . .
C125 C 0.3062(5) 0.6260(5) 0.898(2) 0.073(4) Uani 1 1 d . . . . .
C81 C 0.2237(6) 0.3807(6) 0.862(3) 0.082(5) Uani 1 1 d . . . . .
H81A H 0.226121 0.368540 0.758883 0.123 Uiso 1 1 calc R U . . .
H81B H 0.240483 0.409501 0.854339 0.123 Uiso 1 1 calc R U . . .
H81C H 0.196091 0.373964 0.876910 0.123 Uiso 1 1 calc R U . . .
C138 C 0.6386(5) 0.3454(4) 0.397(2) 0.070(4) Uani 1 1 d . . . . .
C134 C 0.5667(6) 0.2731(6) 0.750(2) 0.083(5) Uani 1 1 d . . . . .
C53 C 0.2103(9) 0.1672(6) 0.521(4) 0.118(9) Uani 1 1 d . . . . .
H53A H 0.217909 0.167247 0.403806 0.177 Uiso 1 1 calc R U . . .
H53B H 0.186213 0.142249 0.545469 0.177 Uiso 1 1 calc R U . . .
H53C H 0.231682 0.170162 0.594313 0.177 Uiso 1 1 calc R U . . .
C117 C 0.2771(6) 0.5005(6) 0.235(3) 0.086(5) Uani 1 1 d . . . . .
H11A H 0.255275 0.500372 0.173901 0.129 Uiso 1 1 calc R U . . .
H11B H 0.276251 0.507128 0.352375 0.129 Uiso 1 1 calc R U . . .
H11C H 0.274641 0.474340 0.227536 0.129 Uiso 1 1 calc R U . . .
C107 C 0.7885(8) 0.8317(6) 0.513(3) 0.097(6) Uani 1 1 d . . . . .
H10I H 0.773619 0.826676 0.409067 0.146 Uiso 1 1 calc R U . . .
H10J H 0.813672 0.856550 0.503984 0.146 Uiso 1 1 calc R U . . .
H10K H 0.773126 0.833575 0.606157 0.146 Uiso 1 1 calc R U . . .
S34 S 0.8598(3) 0.9354(3) 0.656(3) 0.232(7) Uani 1 1 d D U . . .
C144 C 0.5001(6) 0.2226(5) 0.229(3) 0.089(5) Uani 1 1 d . . . . .
H14D H 0.475592 0.197592 0.247539 0.133 Uiso 1 1 calc R U . . .
H14E H 0.495242 0.238798 0.149432 0.133 Uiso 1 1 calc R U . . .
H14F H 0.509533 0.236782 0.334914 0.133 Uiso 1 1 calc R U . . .
C124 C 0.3463(5) 0.6385(4) 0.893(2) 0.072(4) Uani 1 1 d . . . . .
C39 C 0.3316(5) 0.3847(4) 0.393(2) 0.061(3) Uani 1 1 d . . . . .
C112 C 0.2644(4) 0.5745(5) 0.272(2) 0.066(3) Uani 1 1 d . . . . .
H11D H 0.247312 0.551881 0.345653 0.079 Uiso 1 1 calc R U . . .
H11E H 0.258224 0.566104 0.153809 0.079 Uiso 1 1 calc R U . . .
C131 C 0.6636(7) 0.4183(6) 0.750(3) 0.085(5) Uani 1 1 d . . . . .
C27 C 0.7776(6) 0.6226(7) 0.858(3) 0.094(7) Uani 1 1 d . . . . .
H27A H 0.767685 0.628771 0.756259 0.141 Uiso 1 1 calc R U . . .
H27B H 0.767780 0.594166 0.862948 0.141 Uiso 1 1 calc R U . . .
H27C H 0.806509 0.636996 0.856620 0.141 Uiso 1 1 calc R U . . .
C129 C 0.6525(5) 0.3609(5) 0.893(2) 0.073(4) Uani 1 1 d . . . . .
C148 C 0.9490(6) 0.9210(5) 0.863(3) 0.213(10) Uani 1 1 d D U . A 1
C121 C 0.2929(5) 0.5675(5) 0.754(3) 0.080(5) Uani 1 1 d . . . . .
C113 C 0.3074(4) 0.5904(5) 0.310(3) 0.080(5) Uani 1 1 d . . . . .
C137 C 0.6263(4) 0.3055(4) 0.398(2) 0.069(4) Uani 1 1 d . . . . .
C104 C 0.5434(6) 0.5022(5) 0.358(3) 0.086(5) Uani 1 1 d . . . . .
H10L H 0.544533 0.516628 0.256133 0.130 Uiso 1 1 calc R U . . .
H10M H 0.516832 0.479426 0.371433 0.130 Uiso 1 1 calc R U . . .
H10N H 0.562642 0.493127 0.350332 0.130 Uiso 1 1 calc R U . . .
C54 C 0.3929(7) 0.1999(6) 0.387(2) 0.084(5) Uani 1 1 d . . . . .
H54A H 0.373483 0.191380 0.296141 0.125 Uiso 1 1 calc R U . . .
H54B H 0.395487 0.177377 0.424425 0.125 Uiso 1 1 calc R U . . .
H54C H 0.418551 0.220889 0.346285 0.125 Uiso 1 1 calc R U . . .
C120 C 0.2792(4) 0.5893(4) 0.811(3) 0.085(6) Uani 1 1 d . . . . .
C136 C 0.4856(6) 0.2317(5) 0.784(3) 0.080(5) Uani 1 1 d . . . . .
H13H H 0.461588 0.232774 0.759230 0.120 Uiso 1 1 calc R U . . .
H13I H 0.494004 0.240375 0.898772 0.120 Uiso 1 1 calc R U . . .
H13J H 0.480235 0.204524 0.769825 0.120 Uiso 1 1 calc R U . . .
C119 C 0.2423(5) 0.5927(5) 0.777(2) 0.071(4) Uani 1 1 d . . . . .
H11I H 0.220287 0.575072 0.851692 0.085 Uiso 1 1 calc R U . . .
H11J H 0.233636 0.586104 0.659201 0.085 Uiso 1 1 calc R U . . .
C141 C 0.5741(4) 0.3103(6) 0.276(2) 0.075(4) Uani 1 1 d . . . . .
H14G H 0.552121 0.305260 0.352680 0.090 Uiso 1 1 calc R U . . .
H14H H 0.564844 0.307826 0.159050 0.090 Uiso 1 1 calc R U . . .
C126 C 0.2553(5) 0.4860(5) 0.783(2) 0.074(4) Uani 1 1 d . . . . .
H12A H 0.234218 0.460389 0.743074 0.111 Uiso 1 1 calc R U . . .
H12B H 0.248469 0.491127 0.895098 0.111 Uiso 1 1 calc R U . . .
H12C H 0.280164 0.485683 0.789081 0.111 Uiso 1 1 calc R U . . .
C110 C 0.2928(4) 0.6392(5) 0.398(2) 0.071(4) Uani 1 1 d . . . . .
C17 C 0.5857(4) 0.6050(5) 0.899(2) 0.063(3) Uani 1 1 d . . . . .
C151 C 0.9250(7) 0.9802(7) 0.823(3) 0.219(10) Uani 1 1 d D U . A 1
C109 C 0.5029(6) 0.6538(5) 0.511(3) 0.078(4) Uani 1 1 d . . . . .
H10O H 0.479037 0.652128 0.558797 0.118 Uiso 1 1 calc R U . . .
H10P H 0.499249 0.648293 0.391149 0.118 Uiso 1 1 calc R U . . .
H10Q H 0.508056 0.634335 0.566150 0.118 Uiso 1 1 calc R U . . .
C149 C 0.9135(6) 0.9124(6) 0.776(3) 0.233(9) Uani 1 1 d D U . A 1
C127 C 0.3985(6) 0.5640(5) 0.722(3) 0.082(5) Uani 1 1 d . . . . .
H12D H 0.408144 0.548392 0.663574 0.124 Uiso 1 1 calc R U . . .
H12E H 0.416789 0.592172 0.702789 0.124 Uiso 1 1 calc R U . . .
H12F H 0.396615 0.558361 0.841827 0.124 Uiso 1 1 calc R U . . .
C128 C 0.6933(5) 0.3744(5) 0.894(3) 0.078(5) Uani 1 1 d . . . . .
C133 C 0.5917(4) 0.3113(5) 0.819(3) 0.082(5) Uani 1 1 d . . . . .
C152 C 0.9277(8) 1.0216(8) 0.786(7) 0.212(13) Uani 1 1 d . U . A 1
H15A H 0.906985 1.024380 0.845537 0.255 Uiso 1 1 calc R U . A 1
H15B H 0.926262 1.025934 0.664431 0.255 Uiso 1 1 calc R U . A 1
C80 C 0.1936(7) 0.1946(7) 1.031(3) 0.096(6) Uani 1 1 d . . . . .
H80A H 0.169821 0.172536 1.080379 0.144 Uiso 1 1 calc R U . . .
H80B H 0.199690 0.219173 1.088985 0.144 Uiso 1 1 calc R U . . .
H80C H 0.188972 0.196942 0.912322 0.144 Uiso 1 1 calc R U . . .
C111 C 0.3226(5) 0.6262(4) 0.398(2) 0.067(4) Uani 1 1 d . . . . .
C77 C 0.5166(6) 0.4547(7) 0.875(3) 0.094(6) Uani 1 1 d . . . . .
H77A H 0.503680 0.463192 0.793603 0.141 Uiso 1 1 calc R U . . .
H77B H 0.522041 0.435139 0.823755 0.141 Uiso 1 1 calc R U . . .
H77C H 0.541471 0.477551 0.911873 0.141 Uiso 1 1 calc R U . . .
C118 C 0.4218(7) 0.5743(5) 0.283(3) 0.091(6) Uani 1 1 d . . . . .
H11F H 0.445879 0.574296 0.247835 0.137 Uiso 1 1 calc R U . . .
H11G H 0.399660 0.547042 0.285028 0.137 Uiso 1 1 calc R U . . .
H11H H 0.425746 0.585714 0.395414 0.137 Uiso 1 1 calc R U . . .
C79 C 0.2894(5) 0.1498(5) 0.882(2) 0.075(4) Uani 1 1 d . . . . .
H79A H 0.305257 0.161126 0.781218 0.112 Uiso 1 1 calc R U . . .
H79B H 0.262128 0.143446 0.861093 0.112 Uiso 1 1 calc R U . . .
H79C H 0.289606 0.125580 0.912830 0.112 Uiso 1 1 calc R U . . .
C123 C 0.3615(4) 0.6188(5) 0.816(2) 0.071(4) Uani 1 1 d . . . . .
C49 C 0.4555(5) 0.4986(5) 0.365(2) 0.074(4) Uani 1 1 d . . . . .
H49A H 0.455184 0.485530 0.259869 0.111 Uiso 1 1 calc R U . . .
H49B H 0.481860 0.521528 0.382555 0.111 Uiso 1 1 calc R U . . .
H49C H 0.435948 0.507227 0.359924 0.111 Uiso 1 1 calc R U . . .
C106 C 0.8276(8) 0.7179(9) 0.378(3) 0.100(6) Uani 1 1 d . . . . .
H10R H 0.839051 0.744652 0.332950 0.150 Uiso 1 1 calc R U . . .
H10S H 0.810690 0.698684 0.293964 0.150 Uiso 1 1 calc R U . . .
H10T H 0.848903 0.712686 0.409221 0.150 Uiso 1 1 calc R U . . .
C116 C 0.3888(5) 0.6481(6) 0.310(2) 0.075(4) Uani 1 1 d . . . . .
C25 C 0.4817(6) 0.5449(7) 0.873(3) 0.095(6) Uani 1 1 d . . . . .
H25A H 0.496199 0.541210 0.780975 0.142 Uiso 1 1 calc R U . . .
H25B H 0.472282 0.562686 0.836792 0.142 Uiso 1 1 calc R U . . .
H25C H 0.459116 0.519254 0.904062 0.142 Uiso 1 1 calc R U . . .
C146 C 0.9599(6) 0.9873(6) 0.910(4) 0.205(10) Uani 1 1 d D U . A 1
C147 C 0.9725(6) 0.9591(5) 0.930(4) 0.200(10) Uani 1 1 d D U . A 1
C150 C 0.9011(6) 0.9408(8) 0.756(3) 0.233(9) Uani 1 1 d D U . A 1
S33 S 0.8806(4) 0.8671(3) 0.687(3) 0.263(8) Uani 1 1 d D U . . .
S35 S 0.0956(7) 0.1416(5) 0.173(4) 0.313(11) Uani 1 1 d D U . . .
C163 C 0.0032(13) 0.0876(10) 0.262(7) 0.201(12) Uani 1 1 d D U . B 1
H16A H 0.002977 0.086913 0.137724 0.241 Uiso 1 1 calc R U . B 1
H16B H 0.004514 0.112158 0.302258 0.241 Uiso 1 1 calc R U . B 1
C158 C 0.0177(8) 0.0411(7) 0.421(4) 0.177(9) Uani 1 1 d D U . B 1
C159 C 0.0352(9) 0.0801(7) 0.340(4) 0.202(10) Uani 1 1 d D U . B 1
C160 C 0.0758(12) 0.0982(11) 0.260(6) 0.241(10) Uani 1 1 d D U . B 1
C157 C 0.0405(8) 0.0192(7) 0.428(5) 0.170(9) Uani 1 1 d D U . B 1
S36 S 0.1436(5) 0.0982(6) 0.194(3) 0.285(10) Uani 1 1 d D U . . .
C161 C 0.0974(11) 0.0756(11) 0.267(6) 0.230(10) Uani 1 1 d D U . B 1
C162 C 0.0801(8) 0.0363(9) 0.353(5) 0.188(10) Uani 1 1 d D U . B 1
C156 C 0.8660(6) 0.9840(7) 0.693(4) 0.103(6) Uani 1 1 d D U . C 2
H15C H 0.8719(12) 0.9909(13) 0.82(2) 0.154 Uiso 1 1 calc R U . C 2
H15D H 0.841(4) 0.9839(6) 0.662(6) 0.154 Uiso 1 1 calc R U . C 2
H15E H 0.888(4) 1.004(3) 0.624(11) 0.154 Uiso 1 1 calc R U . C 2
C166 C 0.1714(8) 0.0786(12) 0.295(7) 0.244(18) Uani 1 1 d D U . . .
H16C H 0.198482 0.092081 0.250979 0.366 Uiso 1 1 calc R U . . .
H16D H 0.172018 0.082974 0.415643 0.366 Uiso 1 1 calc R U . . .
H16E H 0.158945 0.050258 0.271995 0.366 Uiso 1 1 calc R U . . .
C154 C 0.8984(9) 0.8304(8) 0.782(8) 0.21(2) Uani 1 1 d . . . . .
H15F H 0.881464 0.803672 0.738897 0.250 Uiso 1 1 calc R U . . .
H15G H 0.925850 0.839825 0.749587 0.250 Uiso 1 1 calc R U . . .
H15H H 0.896491 0.830113 0.904622 0.250 Uiso 1 1 calc R U . . .
C164 C 0.0431(8) 0.1429(5) 0.187(4) 0.118(11) Uani 1 1 d . . . D 2
H16F H 0.025002 0.122472 0.265470 0.178 Uiso 1 1 calc R U . D 2
H16G H 0.030813 0.137940 0.076544 0.178 Uiso 1 1 calc R U . D 2
H16H H 0.048616 0.168898 0.227436 0.178 Uiso 1 1 calc R U . D 2


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 5.0rc6 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 5.0rc6'

#==============================================================================
# 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
S27 C104 1.80(2) . ?
S27 C90 1.875(17) . ?
S13 C77 1.78(2) . ?
S13 C63 1.815(16) . ?
S28 C91 1.786(19) . ?
S28 C105 1.83(2) . ?
S12 C55 1.79(3) . ?
S12 C48 1.824(16) . ?
S14 C64 1.778(15) . ?
S14 C78 1.858(18) . ?
S6 C21 1.793(17) . ?
S6 C27 1.85(2) . ?
S11 C54 1.774(19) . ?
S11 C47 1.829(16) . ?
S26 C145 1.80(2) . ?
S26 C143 1.82(2) . ?
S15 C79 1.799(19) . ?
S15 C68 1.803(17) . ?
S7 C37 1.781(18) . ?
S7 C49 1.806(18) . ?
S18 C82 1.74(3) . ?
S18 C74 1.788(16) . ?
S5 C20 1.766(19) . ?
S5 C26 1.81(2) . ?
S3 C24 1.779(19) . ?
S3 C15 1.783(15) . ?
S31 C108 1.832(18) . ?
S31 C100 1.833(15) . ?
S25 C144 1.77(2) . ?
S25 C139 1.799(18) . ?
S4 C16 1.804(15) . ?
S4 C25 1.81(2) . ?
S24 C134 1.75(2) . ?
S24 C136 1.76(2) . ?
S9 C42 1.788(17) . ?
S9 C52 1.84(2) . ?
S23 C131 1.78(2) . ?
S23 C135 1.825(18) . ?
S32 C101 1.784(16) . ?
S32 C109 1.795(19) . ?
S17 C73 1.784(16) . ?
S17 C81 1.87(2) . ?
S29 C95 1.727(17) . ?
S29 C106 1.76(2) . ?
S16 C80 1.70(3) . ?
S16 C69 1.807(17) . ?
S30 C96 1.76(2) . ?
S30 C107 1.83(2) . ?
S1 C10 1.768(19) . ?
S1 C22 1.88(2) . ?
S20 C118 1.72(2) . ?
S20 C115 1.72(2) . ?
S2 C11 1.78(2) . ?
S2 C23 1.872(19) . ?
S8 C38 1.775(15) . ?
S8 C50 1.79(3) . ?
S10 C43 1.81(2) . ?
S10 C53 1.83(3) . ?
S19 C117 1.78(2) . ?
S19 C114 1.794(17) . ?
S21 C126 1.755(19) . ?
S21 C121 1.771(19) . ?
S22 C127 1.785(19) . ?
S22 C122 1.81(2) . ?
C6 C1 1.40(2) . ?
C6 C19 1.42(2) . ?
C6 C5 1.435(19) . ?
C92 C84 1.395(19) . ?
C92 C91 1.41(2) . ?
C92 C93 1.56(2) . ?
C19 C20 1.38(2) . ?
C19 C18 1.57(2) . ?
C85 C94 1.40(2) . ?
C85 C84 1.40(3) . ?
C85 C86 1.41(2) . ?
C88 C102 1.39(2) . ?
C88 C87 1.39(2) . ?
C88 C83 1.434(19) . ?
C3 C12 1.33(2) . ?
C3 C2 1.37(2) . ?
C3 C4 1.47(2) . ?
C96 C97 1.42(3) . ?
C96 C95 1.48(2) . ?
C56 C62 1.38(2) . ?
C56 C57 1.40(2) . ?
C56 C61 1.41(2) . ?
C1 C7 1.38(2) . ?
C1 C2 1.41(2) . ?
C84 C83 1.44(2) . ?
C28 C34 1.39(2) . ?
C28 C29 1.42(2) . ?
C28 C33 1.42(2) . ?
C18 C17 1.54(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C5 C4 1.36(2) . ?
C5 C17 1.44(2) . ?
C14 C15 1.31(2) . ?
C14 C4 1.44(2) . ?
C14 C13 1.59(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C73 C74 1.38(3) . ?
C73 C72 1.40(2) . ?
C70 C69 1.36(2) . ?
C70 C59 1.40(2) . ?
C70 C71 1.56(2) . ?
C40 C41 1.55(2) . ?
C40 C39 1.56(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C60 C72 1.37(2) . ?
C60 C59 1.41(2) . ?
C60 C61 1.42(2) . ?
C67 C58 1.37(2) . ?
C67 C68 1.41(3) . ?
C67 C66 1.50(2) . ?
C20 C21 1.46(3) . ?
C41 C42 1.37(2) . ?
C41 C31 1.38(2) . ?
C38 C39 1.39(2) . ?
C38 C37 1.45(2) . ?
C36 C29 1.35(2) . ?
C36 C37 1.38(2) . ?
C36 C35 1.576(19) . ?
C89 C90 1.36(2) . ?
C89 C83 1.40(3) . ?
C89 C103 1.50(2) . ?
C11 C12 1.42(2) . ?
C11 C10 1.43(2) . ?
C98 C99 1.48(3) . ?
C98 C97 1.56(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C87 C99 1.39(2) . ?
C87 C86 1.40(2) . ?
C61 C75 1.34(2) . ?
C91 C90 1.40(2) . ?
C115 C116 1.39(2) . ?
C115 C114 1.50(2) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C143 C142 1.35(2) . ?
C143 C139 1.43(2) 3_665 ?
C66 C65 1.60(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C72 C71 1.56(3) . ?
C75 C74 1.495(19) . ?
C75 C76 1.54(2) . ?
C16 C17 1.37(2) . ?
C16 C15 1.43(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C7 C21 1.40(2) . ?
C7 C8 1.52(3) . ?
C34 C48 1.42(2) . ?
C34 C35 1.56(2) . ?
C65 C57 1.38(2) . ?
C65 C64 1.38(2) . ?
C33 C32 1.40(2) . ?
C33 C46 1.43(2) . ?
C31 C32 1.36(2) . ?
C31 C30 1.43(2) . ?
C69 C68 1.46(2) . ?
C9 C10 1.38(2) . ?
C9 C2 1.41(2) . ?
C9 C8 1.62(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C93 C94 1.53(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C99 C100 1.42(2) . ?
C12 C13 1.56(2) . ?
C102 C101 1.38(2) . ?
C102 C103 1.58(2) . ?
C58 C59 1.37(2) . ?
C58 C57 1.43(2) . ?
C95 C94 1.39(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C30 C29 1.37(2) . ?
C30 C39 1.39(2) . ?
C142 C138 1.41(2) . ?
C142 C141 1.56(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C122 C123 1.37(3) . ?
C122 C121 1.48(2) . ?
C44 C32 1.35(2) . ?
C44 C43 1.38(3) . ?
C44 C45 1.61(2) . ?
C64 C63 1.443(19) . ?
C103 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C130 C129 1.38(3) . ?
C130 C131 1.43(3) . ?
C130 C132 1.48(2) . ?
C135 H13C 0.9800 . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C132 C133 1.59(2) . ?
C132 H13F 0.9900 . ?
C132 H13G 0.9900 . ?
C86 C97 1.42(3) . ?
C45 C46 1.52(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C76 C62 1.489(19) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C63 C62 1.431(19) . ?
C48 C47 1.35(2) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C108 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C100 C101 1.43(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C47 C46 1.37(3) . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C140 C139 1.37(2) . ?
C140 C137 1.43(2) . ?
C140 C141 1.52(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C42 C43 1.47(2) . ?
C114 C113 1.39(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C125 C124 1.39(2) . ?
C125 C124 1.44(2) 3_565 ?
C125 C120 1.47(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C138 C137 1.38(2) . ?
C138 C137 1.41(2) 3_665 ?
C134 C133 1.43(3) . ?
C134 C131 1.47(3) 2_655 ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C107 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
S34 C150 1.72(2) . ?
S34 C156 1.82(2) . ?
C144 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C144 H14F 0.9800 . ?
C124 C123 1.33(2) . ?
C112 C113 1.50(2) . ?
C112 C116 1.57(2) 3_565 ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C129 C128 1.40(2) . ?
C129 C128 1.44(3) 2_655 ?
C148 C147 1.41(2) . ?
C148 C149 1.43(2) . ?
C148 C152 1.65(2) 2_765 ?
C121 C120 1.29(2) . ?
C113 C111 1.40(2) . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C120 C119 1.54(2) . ?
C136 H13H 0.9800 . ?
C136 H13I 0.9800 . ?
C136 H13J 0.9800 . ?
C119 C123 1.61(2) 3_565 ?
C119 H11I 0.9900 . ?
C119 H11J 0.9900 . ?
C141 H14G 0.9900 . ?
C141 H14H 0.9900 . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C110 C111 1.33(2) 3_565 ?
C110 C116 1.41(2) 3_565 ?
C110 C111 1.48(2) . ?
C151 C146 1.43(2) . ?
C151 C150 1.45(2) . ?
C151 C152 1.60(2) . ?
C109 H10O 0.9800 . ?
C109 H10P 0.9800 . ?
C109 H10Q 0.9800 . ?
C149 C150 1.42(2) . ?
C149 S33 1.74(2) . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C128 C133 1.35(3) 3_665 ?
C152 H15A 0.9900 . ?
C152 H15B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C106 H10R 0.9800 . ?
C106 H10S 0.9800 . ?
C106 H10T 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C146 C147 1.39(3) 3_675 ?
C146 C147 1.42(2) . ?
S33 C154 2.03(5) . ?
S35 C160 1.63(4) . ?
S35 C164 2.08(4) . ?
C163 C159 1.55(3) . ?
C163 C162 1.79(6) 2 ?
C163 H16A 0.9900 . ?
C163 H16B 0.9900 . ?
C158 C157 1.25(3) 2 ?
C158 C159 1.47(2) . ?
C158 C157 1.51(2) . ?
C159 C160 1.51(2) . ?
C160 C161 1.49(3) . ?
C157 C162 1.47(2) . ?
S36 C161 1.67(4) . ?
S36 C166 1.80(3) . ?
C161 C162 1.50(2) . ?
C156 H15C 1.00(16) . ?
C156 H15D 1.00(16) . ?
C156 H15E 1.00(16) . ?
C166 H16C 0.9800 . ?
C166 H16D 0.9800 . ?
C166 H16E 0.9800 . ?
C154 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C164 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?

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
C104 S27 C90 97.4(8) . . ?
C77 S13 C63 100.3(9) . . ?
C91 S28 C105 104.4(9) . . ?
C55 S12 C48 106.9(8) . . ?
C64 S14 C78 104.6(8) . . ?
C21 S6 C27 98.2(8) . . ?
C54 S11 C47 99.9(8) . . ?
C145 S26 C143 102.8(9) . . ?
C79 S15 C68 101.1(8) . . ?
C37 S7 C49 100.1(8) . . ?
C82 S18 C74 105.1(9) . . ?
C20 S5 C26 104.0(9) . . ?
C24 S3 C15 104.6(7) . . ?
C108 S31 C100 101.5(8) . . ?
C144 S25 C139 105.3(9) . . ?
C16 S4 C25 100.4(9) . . ?
C134 S24 C136 103.5(8) . . ?
C42 S9 C52 101.4(10) . . ?
C131 S23 C135 104.6(9) . . ?
C101 S32 C109 104.6(8) . . ?
C73 S17 C81 99.1(9) . . ?
C95 S29 C106 100.4(9) . . ?
C80 S16 C69 105.3(10) . . ?
C96 S30 C107 102.0(10) . . ?
C10 S1 C22 104.6(11) . . ?
C118 S20 C115 104.5(9) . . ?
C11 S2 C23 101.5(8) . . ?
C38 S8 C50 104.5(8) . . ?
C43 S10 C53 102.8(11) . . ?
C117 S19 C114 103.9(9) . . ?
C126 S21 C121 103.5(8) . . ?
C127 S22 C122 105.9(9) . . ?
C1 C6 C19 122.4(13) . . ?
C1 C6 C5 119.2(13) . . ?
C19 C6 C5 112.6(13) . . ?
C84 C92 C91 116.6(15) . . ?
C84 C92 C93 105.0(14) . . ?
C91 C92 C93 136.9(14) . . ?
C20 C19 C6 117.2(15) . . ?
C20 C19 C18 135.7(16) . . ?
C6 C19 C18 105.4(12) . . ?
C94 C85 C84 112.6(13) . . ?
C94 C85 C86 121.1(16) . . ?
C84 C85 C86 118.8(15) . . ?
C102 C88 C87 124.1(14) . . ?
C102 C88 C83 109.6(14) . . ?
C87 C88 C83 120.0(15) . . ?
C12 C3 C2 125.0(16) . . ?
C12 C3 C4 110.1(14) . . ?
C2 C3 C4 117.9(14) . . ?
C97 C96 C95 122.7(18) . . ?
C97 C96 S30 125.6(14) . . ?
C95 C96 S30 111.5(14) . . ?
C62 C56 C57 122.3(14) . . ?
C62 C56 C61 108.7(13) . . ?
C57 C56 C61 122.9(16) . . ?
C7 C1 C6 121.1(14) . . ?
C7 C1 C2 112.4(15) . . ?
C6 C1 C2 119.3(13) . . ?
C92 C84 C85 111.5(14) . . ?
C92 C84 C83 121.2(16) . . ?
C85 C84 C83 122.2(12) . . ?
C34 C28 C29 112.6(14) . . ?
C34 C28 C33 122.7(15) . . ?
C29 C28 C33 118.1(14) . . ?
C17 C18 C19 104.2(12) . . ?
C17 C18 H18A 110.9 . . ?
C19 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
C19 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
C4 C5 C6 120.6(15) . . ?
C4 C5 C17 120.1(13) . . ?
C6 C5 C17 109.4(12) . . ?
C15 C14 C4 116.8(14) . . ?
C15 C14 C13 139.5(14) . . ?
C4 C14 C13 101.2(12) . . ?
S14 C78 H78A 109.5 . . ?
S14 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
S14 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C73 C72 120.8(14) . . ?
C74 C73 S17 120.0(13) . . ?
C72 C73 S17 119.0(15) . . ?
C5 C4 C14 122.3(15) . . ?
C5 C4 C3 120.0(15) . . ?
C14 C4 C3 113.6(14) . . ?
C69 C70 C59 118.2(13) . . ?
C69 C70 C71 136.8(15) . . ?
C59 C70 C71 103.0(13) . . ?
C41 C40 C39 103.0(12) . . ?
C41 C40 H40A 111.2 . . ?
C39 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
C39 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C72 C60 C59 112.8(16) . . ?
C72 C60 C61 120.6(14) . . ?
C59 C60 C61 119.3(14) . . ?
C58 C67 C68 115.2(14) . . ?
C58 C67 C66 111.4(14) . . ?
C68 C67 C66 132.1(13) . . ?
C19 C20 C21 119.3(16) . . ?
C19 C20 S5 124.9(16) . . ?
C21 C20 S5 115.5(12) . . ?
C42 C41 C31 117.7(14) . . ?
C42 C41 C40 134.3(16) . . ?
C31 C41 C40 106.7(14) . . ?
C39 C38 C37 118.8(14) . . ?
C39 C38 S8 125.3(12) . . ?
C37 C38 S8 115.8(13) . . ?
C29 C36 C37 117.2(14) . . ?
C29 C36 C35 109.6(13) . . ?
C37 C36 C35 132.3(16) . . ?
C90 C89 C83 112.0(16) . . ?
C90 C89 C103 139(2) . . ?
C83 C89 C103 108.3(14) . . ?
C12 C11 C10 120.5(18) . . ?
C12 C11 S2 118.4(12) . . ?
C10 C11 S2 120.9(14) . . ?
C99 C98 C97 102.3(14) . . ?
C99 C98 H98A 111.3 . . ?
C97 C98 H98A 111.3 . . ?
C99 C98 H98B 111.3 . . ?
C97 C98 H98B 111.3 . . ?
H98A C98 H98B 109.2 . . ?
C99 C87 C88 121.7(15) . . ?
C99 C87 C86 110.0(16) . . ?
C88 C87 C86 121.5(15) . . ?
C75 C61 C56 109.7(14) . . ?
C75 C61 C60 125.3(13) . . ?
C56 C61 C60 118.7(14) . . ?
C90 C91 C92 117.7(15) . . ?
C90 C91 S28 119.5(13) . . ?
C92 C91 S28 122.7(12) . . ?
C116 C115 C114 115.2(16) . . ?
C116 C115 S20 122.4(14) . . ?
C114 C115 S20 121.7(12) . . ?
S28 C105 H10A 109.5 . . ?
S28 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
S28 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C142 C143 C139 121.7(19) . 3_665 ?
C142 C143 S26 117.5(13) . . ?
C139 C143 S26 119.8(15) 3_665 . ?
C67 C66 C65 101.7(11) . . ?
C67 C66 H66A 111.4 . . ?
C65 C66 H66A 111.4 . . ?
C67 C66 H66B 111.4 . . ?
C65 C66 H66B 111.4 . . ?
H66A C66 H66B 109.3 . . ?
C60 C72 C73 118.1(16) . . ?
C60 C72 C71 104.6(13) . . ?
C73 C72 C71 134.4(16) . . ?
C61 C75 C74 112.7(15) . . ?
C61 C75 C76 110.7(12) . . ?
C74 C75 C76 133.9(14) . . ?
C17 C16 C15 121.8(14) . . ?
C17 C16 S4 116.7(12) . . ?
C15 C16 S4 121.0(12) . . ?
S8 C50 H50A 109.5 . . ?
S8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C1 C7 C21 116.9(16) . . ?
C1 C7 C8 109.0(14) . . ?
C21 C7 C8 132.1(16) . . ?
C28 C34 C48 113.7(16) . . ?
C28 C34 C35 106.5(13) . . ?
C48 C34 C35 138.3(14) . . ?
C89 C90 C91 127.8(17) . . ?
C89 C90 S27 115.9(15) . . ?
C91 C90 S27 115.2(12) . . ?
C57 C65 C64 116.2(13) . . ?
C57 C65 C66 104.9(12) . . ?
C64 C65 C66 135.7(13) . . ?
C32 C33 C28 120.8(14) . . ?
C32 C33 C46 111.9(15) . . ?
C28 C33 C46 119.8(14) . . ?
C32 C31 C41 122.5(15) . . ?
C32 C31 C30 118.8(15) . . ?
C41 C31 C30 111.4(13) . . ?
C70 C69 C68 120.0(15) . . ?
C70 C69 S16 125.3(12) . . ?
C68 C69 S16 114.4(12) . . ?
C89 C83 C88 110.8(14) . . ?
C89 C83 C84 122.2(13) . . ?
C88 C83 C84 117.3(15) . . ?
C10 C9 C2 115.8(14) . . ?
C10 C9 C8 136.5(14) . . ?
C2 C9 C8 106.3(13) . . ?
S5 C26 H26A 109.5 . . ?
S5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C94 C93 C92 104.4(12) . . ?
C94 C93 H93A 110.9 . . ?
C92 C93 H93A 110.9 . . ?
C94 C93 H93B 110.9 . . ?
C92 C93 H93B 110.9 . . ?
H93A C93 H93B 108.9 . . ?
C87 C99 C100 112.6(14) . . ?
C87 C99 C98 110.2(14) . . ?
C100 C99 C98 135.3(15) . . ?
C3 C12 C11 115.6(15) . . ?
C3 C12 C13 108.7(15) . . ?
C11 C12 C13 134.5(15) . . ?
C67 C68 C69 120.6(14) . . ?
C67 C68 S15 120.9(11) . . ?
C69 C68 S15 118.1(14) . . ?
C3 C2 C1 122.6(15) . . ?
C3 C2 C9 120.8(17) . . ?
C1 C2 C9 110.1(14) . . ?
C101 C102 C88 115.9(14) . . ?
C101 C102 C103 136.3(13) . . ?
C88 C102 C103 107.2(12) . . ?
C59 C58 C67 124.2(16) . . ?
C59 C58 C57 122.2(14) . . ?
C67 C58 C57 108.0(13) . . ?
C94 C95 C96 117.8(16) . . ?
C94 C95 S29 119.6(12) . . ?
C96 C95 S29 122.4(14) . . ?
C73 C74 C75 121.8(14) . . ?
C73 C74 S18 115.9(11) . . ?
C75 C74 S18 122.2(13) . . ?
C70 C71 C72 105.6(14) . . ?
C70 C71 H71A 110.6 . . ?
C72 C71 H71A 110.6 . . ?
C70 C71 H71B 110.6 . . ?
C72 C71 H71B 110.6 . . ?
H71A C71 H71B 108.8 . . ?
C29 C30 C39 120.1(15) . . ?
C29 C30 C31 121.7(13) . . ?
C39 C30 C31 111.4(14) . . ?
C143 C142 C138 117.2(15) . . ?
C143 C142 C141 135.1(18) . . ?
C138 C142 C141 107.0(13) . . ?
S3 C24 H24A 109.5 . . ?
S3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S12 C55 H55A 109.5 . . ?
S12 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
S12 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C123 C122 C121 119.6(16) . . ?
C123 C122 S22 124.0(13) . . ?
C121 C122 S22 115.1(14) . . ?
C14 C15 C16 122.1(14) . . ?
C14 C15 S3 125.6(12) . . ?
C16 C15 S3 112.3(10) . . ?
C9 C10 C11 120.5(17) . . ?
C9 C10 S1 125.5(13) . . ?
C11 C10 S1 113.3(14) . . ?
C32 C44 C43 117.4(14) . . ?
C32 C44 C45 108.2(15) . . ?
C43 C44 C45 132.9(16) . . ?
C65 C64 C63 119.4(13) . . ?
C65 C64 S14 126.7(10) . . ?
C63 C64 S14 113.9(12) . . ?
C58 C59 C70 120.5(14) . . ?
C58 C59 C60 120.5(15) . . ?
C70 C59 C60 113.0(14) . . ?
C89 C103 C102 101.9(13) . . ?
C89 C103 H10D 111.4 . . ?
C102 C103 H10D 111.4 . . ?
C89 C103 H10E 111.4 . . ?
C102 C103 H10E 111.4 . . ?
H10D C103 H10E 109.2 . . ?
C129 C130 C131 114.0(18) . . ?
C129 C130 C132 109.4(15) . . ?
C131 C130 C132 134(2) . . ?
S23 C135 H13C 109.5 . . ?
S23 C135 H13D 109.5 . . ?
H13C C135 H13D 109.5 . . ?
S23 C135 H13E 109.5 . . ?
H13C C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
C130 C132 C133 100.7(14) . . ?
C130 C132 H13F 111.6 . . ?
C133 C132 H13F 111.6 . . ?
C130 C132 H13G 111.6 . . ?
C133 C132 H13G 111.6 . . ?
H13F C132 H13G 109.4 . . ?
C87 C86 C85 120.0(18) . . ?
C87 C86 C97 110.3(16) . . ?
C85 C86 C97 122.2(17) . . ?
C46 C45 C44 101.2(14) . . ?
C46 C45 H45A 111.5 . . ?
C44 C45 H45A 111.5 . . ?
C46 C45 H45B 111.5 . . ?
C44 C45 H45B 111.5 . . ?
H45A C45 H45B 109.4 . . ?
C36 C29 C30 123.8(14) . . ?
C36 C29 C28 109.5(13) . . ?
C30 C29 C28 119.8(14) . . ?
C65 C57 C56 124.3(15) . . ?
C65 C57 C58 113.3(13) . . ?
C56 C57 C58 116.4(14) . . ?
C62 C76 C75 99.0(11) . . ?
C62 C76 H76A 112.0 . . ?
C75 C76 H76A 112.0 . . ?
C62 C76 H76B 112.0 . . ?
C75 C76 H76B 112.0 . . ?
H76A C76 H76B 109.6 . . ?
C62 C63 C64 123.6(14) . . ?
C62 C63 S13 116.7(10) . . ?
C64 C63 S13 119.0(11) . . ?
C96 C97 C86 114.8(16) . . ?
C96 C97 C98 137.4(17) . . ?
C86 C97 C98 106.1(15) . . ?
C36 C37 C38 120.3(16) . . ?
C36 C37 S7 121.2(13) . . ?
C38 C37 S7 118.1(12) . . ?
C47 C48 C34 123.6(15) . . ?
C47 C48 S12 113.5(12) . . ?
C34 C48 S12 122.7(13) . . ?
S18 C82 H82A 109.5 . . ?
S18 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
S18 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C44 C32 C31 121.9(17) . . ?
C44 C32 C33 110.8(14) . . ?
C31 C32 C33 120.7(16) . . ?
C56 C62 C63 113.4(12) . . ?
C56 C62 C76 111.4(12) . . ?
C63 C62 C76 132.9(13) . . ?
S31 C108 H10F 109.5 . . ?
S31 C108 H10G 109.5 . . ?
H10F C108 H10G 109.5 . . ?
S31 C108 H10H 109.5 . . ?
H10F C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C99 C100 C101 125.4(13) . . ?
C99 C100 S31 114.8(12) . . ?
C101 C100 S31 119.4(11) . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C48 C47 C46 122.9(15) . . ?
C48 C47 S11 121.8(13) . . ?
C46 C47 S11 114.6(13) . . ?
S26 C145 H14A 109.5 . . ?
S26 C145 H14B 109.5 . . ?
H14A C145 H14B 109.5 . . ?
S26 C145 H14C 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
C139 C140 C137 117.7(15) . . ?
C139 C140 C141 135.5(18) . . ?
C137 C140 C141 105.4(13) . . ?
C34 C35 C36 100.0(13) . . ?
C34 C35 H35A 111.8 . . ?
C36 C35 H35A 111.8 . . ?
C34 C35 H35B 111.8 . . ?
C36 C35 H35B 111.8 . . ?
H35A C35 H35B 109.5 . . ?
C7 C21 C20 121.8(15) . . ?
C7 C21 S6 119.2(14) . . ?
C20 C21 S6 118.6(12) . . ?
S2 C23 H23A 109.5 . . ?
S2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S9 C52 H52A 109.5 . . ?
S9 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
S9 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C41 C42 C43 118.6(15) . . ?
C41 C42 S9 119.4(13) . . ?
C43 C42 S9 121.9(13) . . ?
C95 C94 C85 120.0(14) . . ?
C95 C94 C93 133.5(16) . . ?
C85 C94 C93 104.9(14) . . ?
C102 C101 C100 118.1(14) . . ?
C102 C101 S32 127.5(12) . . ?
C100 C101 S32 113.7(11) . . ?
C113 C114 C115 122.0(13) . . ?
C113 C114 S19 122.6(12) . . ?
C115 C114 S19 113.3(12) . . ?
C7 C8 C9 101.3(12) . . ?
C7 C8 H8A 111.5 . . ?
C9 C8 H8A 111.5 . . ?
C7 C8 H8B 111.5 . . ?
C9 C8 H8B 111.5 . . ?
H8A C8 H8B 109.3 . . ?
C44 C43 C42 120.1(16) . . ?
C44 C43 S10 128.2(11) . . ?
C42 C43 S10 111.1(13) . . ?
C12 C13 C14 105.1(12) . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C47 C46 C33 115.5(16) . . ?
C47 C46 C45 136.3(17) . . ?
C33 C46 C45 106.9(15) . . ?
C140 C139 C143 120.6(18) . 2_655 ?
C140 C139 S25 122.9(14) . . ?
C143 C139 S25 115.6(14) 2_655 . ?
C124 C125 C124 121.3(16) . 3_565 ?
C124 C125 C120 117.6(14) . . ?
C124 C125 C120 111.5(14) 3_565 . ?
S17 C81 H81A 109.5 . . ?
S17 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
S17 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C137 C138 C142 109.8(15) . . ?
C137 C138 C137 120.3(16) . 3_665 ?
C142 C138 C137 121.7(15) . 3_665 ?
C133 C134 C131 117.2(19) . 2_655 ?
C133 C134 S24 120.1(13) . . ?
C131 C134 S24 122.1(17) 2_655 . ?
S10 C53 H53A 109.5 . . ?
S10 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
S10 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
S19 C117 H11A 109.5 . . ?
S19 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
S19 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
S30 C107 H10I 109.5 . . ?
S30 C107 H10J 109.5 . . ?
H10I C107 H10J 109.5 . . ?
S30 C107 H10K 109.5 . . ?
H10I C107 H10K 109.5 . . ?
H10J C107 H10K 109.5 . . ?
S25 C144 H14D 109.5 . . ?
S25 C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
S25 C144 H14F 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C123 C124 C125 124.1(15) . . ?
C123 C124 C125 111.4(15) . 2_665 ?
C125 C124 C125 118.6(15) . 2_665 ?
C38 C39 C30 118.4(14) . . ?
C38 C39 C40 133.2(14) . . ?
C30 C39 C40 106.1(13) . . ?
C113 C112 C116 102.0(13) . 3_565 ?
C113 C112 H11D 111.4 . . ?
C116 C112 H11D 111.4 3_565 . ?
C113 C112 H11E 111.4 . . ?
C116 C112 H11E 111.4 3_565 . ?
H11D C112 H11E 109.2 . . ?
C130 C131 C134 123(2) . 3_665 ?
C130 C131 S23 122.8(17) . . ?
C134 C131 S23 114.0(16) 3_665 . ?
S6 C27 H27A 109.5 . . ?
S6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C130 C129 C128 124.1(18) . . ?
C130 C129 C128 110.8(15) . 2_655 ?
C128 C129 C128 118.1(18) . 2_655 ?
C147 C148 C149 118.5(18) . . ?
C147 C148 C152 108.4(18) . 2_765 ?
C149 C148 C152 120(2) . 2_765 ?
C120 C121 C122 120.9(16) . . ?
C120 C121 S21 119.0(13) . . ?
C122 C121 S21 119.6(14) . . ?
C114 C113 C111 115.0(14) . . ?
C114 C113 C112 134.4(17) . . ?
C111 C113 C112 109.9(15) . . ?
C138 C137 C138 119.7(16) . 2_655 ?
C138 C137 C140 112.7(15) . . ?
C138 C137 C140 118.9(14) 2_655 . ?
S27 C104 H10L 109.5 . . ?
S27 C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
S27 C104 H10N 109.5 . . ?
H10L C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
S11 C54 H54A 109.5 . . ?
S11 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
S11 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C121 C120 C125 118.7(14) . . ?
C121 C120 C119 135.2(19) . . ?
C125 C120 C119 104.3(14) . . ?
S24 C136 H13H 109.5 . . ?
S24 C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
S24 C136 H13J 109.5 . . ?
H13H C136 H13J 109.5 . . ?
H13I C136 H13J 109.5 . . ?
C120 C119 C123 103.1(12) . 3_565 ?
C120 C119 H11I 111.1 . . ?
C123 C119 H11I 111.1 3_565 . ?
C120 C119 H11J 111.1 . . ?
C123 C119 H11J 111.1 3_565 . ?
H11I C119 H11J 109.1 . . ?
C140 C141 C142 102.5(12) . . ?
C140 C141 H14G 111.3 . . ?
C142 C141 H14G 111.3 . . ?
C140 C141 H14H 111.3 . . ?
C142 C141 H14H 111.3 . . ?
H14G C141 H14H 109.2 . . ?
S21 C126 H12A 109.5 . . ?
S21 C126 H12B 109.5 . . ?
H12A C126 H12B 109.5 . . ?
S21 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C111 C110 C116 121.3(15) 3_565 3_565 ?
C111 C110 C111 121.4(14) 3_565 . ?
C116 C110 C111 108.4(15) 3_565 . ?
C16 C17 C5 115.5(13) . . ?
C16 C17 C18 135.3(16) . . ?
C5 C17 C18 107.3(12) . . ?
C146 C151 C150 115.6(19) . . ?
C146 C151 C152 109(2) . . ?
C150 C151 C152 133(2) . . ?
S32 C109 H10O 109.5 . . ?
S32 C109 H10P 109.5 . . ?
H10O C109 H10P 109.5 . . ?
S32 C109 H10Q 109.5 . . ?
H10O C109 H10Q 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
C150 C149 C148 122.5(18) . . ?
C150 C149 S33 112.3(19) . . ?
C148 C149 S33 125.2(19) . . ?
S22 C127 H12D 109.5 . . ?
S22 C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
S22 C127 H12F 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C133 C128 C129 122.0(16) 3_665 . ?
C133 C128 C129 109.0(15) 3_665 3_665 ?
C129 C128 C129 121.9(18) . 3_665 ?
C128 C133 C134 119.2(16) 2_655 . ?
C128 C133 C132 108.8(14) 2_655 . ?
C134 C133 C132 129.4(18) . . ?
C151 C152 C148 98.5(18) . 3_675 ?
C151 C152 H15A 112.1 . . ?
C148 C152 H15A 112.1 3_675 . ?
C151 C152 H15B 112.1 . . ?
C148 C152 H15B 112.1 3_675 . ?
H15A C152 H15B 109.7 . . ?
S16 C80 H80A 109.5 . . ?
S16 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
S16 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C110 C111 C113 123.2(14) 2_665 . ?
C110 C111 C110 118.6(14) 2_665 . ?
C113 C111 C110 109.3(15) . . ?
S13 C77 H77A 109.5 . . ?
S13 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
S13 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
S20 C118 H11F 109.5 . . ?
S20 C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
S20 C118 H11H 109.5 . . ?
H11F C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
S15 C79 H79A 109.5 . . ?
S15 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
S15 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C124 C123 C122 117.7(15) . . ?
C124 C123 C119 108.0(14) . 2_665 ?
C122 C123 C119 132.7(16) . 2_665 ?
S7 C49 H49A 109.5 . . ?
S7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
S7 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S29 C106 H10R 109.5 . . ?
S29 C106 H10S 109.5 . . ?
H10R C106 H10S 109.5 . . ?
S29 C106 H10T 109.5 . . ?
H10R C106 H10T 109.5 . . ?
H10S C106 H10T 109.5 . . ?
C115 C116 C110 119.9(16) . 2_665 ?
C115 C116 C112 130.9(16) . 2_665 ?
C110 C116 C112 108.3(15) 2_665 2_665 ?
S4 C25 H25A 109.5 . . ?
S4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C147 C146 C147 120(2) 3_675 . ?
C147 C146 C151 112(2) 3_675 . ?
C147 C146 C151 125(2) . . ?
C146 C147 C148 112(2) 2_765 . ?
C146 C147 C146 117(2) 2_765 . ?
C148 C147 C146 118.8(19) . . ?
C149 C150 C151 119.8(19) . . ?
C149 C150 S34 128(2) . . ?
C151 C150 S34 111.8(19) . . ?
C149 S33 C154 102.9(17) . . ?
C159 C163 C162 93(3) . 2 ?
C159 C163 H16A 113.2 . . ?
C162 C163 H16A 113.2 2 . ?
C159 C163 H16B 113.2 . . ?
C162 C163 H16B 113.2 2 . ?
H16A C163 H16B 110.5 . . ?
C157 C158 C159 117(3) 2 . ?
C157 C158 C157 118(3) 2 . ?
C159 C158 C157 120(2) . . ?
C158 C159 C160 120(2) . . ?
C158 C159 C163 112(3) . . ?
C160 C159 C163 120(3) . . ?
C161 C160 C159 118(3) . . ?
C161 C160 S35 121(3) . . ?
C159 C160 S35 120(3) . . ?
C158 C157 C162 110(3) 3 . ?
C158 C157 C158 122(3) 3 . ?
C162 C157 C158 121(2) . . ?
C161 S36 C166 110(2) . . ?
C160 C161 C162 122(3) . . ?
C160 C161 S36 117(3) . . ?
C162 C161 S36 121(3) . . ?
C157 C162 C161 119(2) . . ?
C157 C162 C163 108(2) . 3 ?
C161 C162 C163 120(3) . 3 ?
S34 C156 H15C 109.5 . . ?
S34 C156 H15D 109.5 . . ?
H15C C156 H15D 109.5 . . ?
S34 C156 H15E 109.5 . . ?
H15C C156 H15E 109.5 . . ?
H15D C156 H15E 109.5 . . ?
S36 C166 H16C 109.5 . . ?
S36 C166 H16D 109.5 . . ?
H16C C166 H16D 109.5 . . ?
S36 C166 H16E 109.5 . . ?
H16C C166 H16E 109.5 . . ?
H16D C166 H16E 109.5 . . ?
S33 C154 H15F 109.5 . . ?
S33 C154 H15G 109.5 . . ?
H15F C154 H15G 109.5 . . ?
S33 C154 H15H 109.5 . . ?
H15F C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
S35 C164 H16F 109.5 . . ?
S35 C164 H16G 109.5 . . ?
H16F C164 H16G 109.5 . . ?
S35 C164 H16H 109.5 . . ?
H16F C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?

#==============================================================================

#==============================================================================
# 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
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 and hexane'
####################################################################### 
# 
# 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_SumS_C60_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1572349'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H24 S6'
_chemical_formula_weight         1621.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7708(11)
_cell_length_b                   16.9234(14)
_cell_length_c                   17.1467(14)
_cell_angle_alpha                98.3340(10)
_cell_angle_beta                 113.3320(10)
_cell_angle_gamma                112.8910(10)
_cell_volume                     3162.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.04

_exptl_crystal_description       block

_exptl_crystal_colour            black

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_F_000             1644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.288
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_reflns_number            23130
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.383
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             11101
_reflns_number_gt                10001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'

_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'

_computing_data_reduction        'SAINT (Bruker AXS, 2004)'

_computing_structure_solution    'SHELXT (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

_computing_molecular_graphics    'XSHELL (Bruker AXS,2002)'

_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'


_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_computing_publication_material  'XCIF (Bruker AXS, 2001)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+4.4247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11101
_refine_ls_number_parameters     1125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.78360(17) 0.31574(13) 0.25339(13) 0.0131(4) Uani 1 1 d . . . . .
C2 C 0.77803(17) 0.31018(13) 0.33158(13) 0.0140(4) Uani 1 1 d . . . . .
C3 C 0.69822(17) 0.22479(13) 0.33063(13) 0.0143(4) Uani 1 1 d . . . . .
C4 C 0.62486(18) 0.14870(13) 0.25130(13) 0.0138(4) Uani 1 1 d . . . . .
C5 C 0.62653(18) 0.15542(13) 0.16950(13) 0.0134(4) Uani 1 1 d . . . . .
C6 C 0.70735(17) 0.23707(13) 0.17120(13) 0.0128(4) Uani 1 1 d . . . . .
C7 C 0.67967(17) 0.26396(13) 0.09587(13) 0.0133(4) Uani 1 1 d . . . . .
C8 C 0.57468(18) 0.19976(14) 0.01527(13) 0.0142(4) Uani 1 1 d . . . . .
C9 C 0.49025(17) 0.11366(13) 0.01308(13) 0.0131(4) Uani 1 1 d . . . . .
C10 C 0.51370(18) 0.09356(13) 0.09323(13) 0.0141(4) Uani 1 1 d . . . . .
C11 C 0.43677(18) 0.03039(13) 0.12801(14) 0.0161(4) Uani 1 1 d . . . . .
H11A H 0.3549 0.0243 0.1025 0.019 Uiso 1 1 calc R U . . .
H11B H 0.4287 -0.0313 0.1122 0.019 Uiso 1 1 calc R U . . .
C12 C 0.51149(18) 0.08150(13) 0.23149(14) 0.0154(4) Uani 1 1 d . . . . .
C13 C 0.48018(18) 0.08688(14) 0.29967(14) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.55816(18) 0.16574(14) 0.38350(14) 0.0162(4) Uani 1 1 d . . . . .
C15 C 0.66422(18) 0.23824(14) 0.39602(13) 0.0148(4) Uani 1 1 d . . . . .
C16 C 0.73852(18) 0.34241(13) 0.45142(13) 0.0155(4) Uani 1 1 d . . . . .
H16A H 0.8013 0.3558 0.5135 0.019 Uiso 1 1 calc R U . . .
H16B H 0.6852 0.3667 0.4555 0.019 Uiso 1 1 calc R U . . .
C17 C 0.79718(17) 0.38356(14) 0.39574(13) 0.0139(4) Uani 1 1 d . . . . .
C18 C 0.83440(17) 0.46788(13) 0.38238(13) 0.0143(4) Uani 1 1 d . . . . .
C19 C 0.83628(17) 0.47307(13) 0.29931(13) 0.0140(4) Uani 1 1 d . . . . .
C20 C 0.80551(17) 0.39578(13) 0.23297(13) 0.0131(4) Uani 1 1 d . . . . .
C21 C 0.75521(17) 0.36939(13) 0.12939(13) 0.0132(4) Uani 1 1 d . . . . .
H21A H 0.7038 0.3966 0.1029 0.016 Uiso 1 1 calc R U . . .
H21B H 0.8216 0.3887 0.1146 0.016 Uiso 1 1 calc R U . . .
C22 C 0.6568(10) 0.2361(6) -0.1050(6) 0.0222(17) Uani 0.59(2) 1 d . . P A 1
H22A H 0.7358 0.2826 -0.0529 0.033 Uiso 0.59(2) 1 calc R U P A 1
H22B H 0.6470 0.2519 -0.1594 0.033 Uiso 0.59(2) 1 calc R U P A 1
H22C H 0.6525 0.1761 -0.1144 0.033 Uiso 0.59(2) 1 calc R U P A 1
C22T C 0.5961(17) 0.2027(11) -0.1401(10) 0.028(3) Uani 0.41(2) 1 d . . P A 2
H22D H 0.6809 0.2222 -0.0976 0.042 Uiso 0.41(2) 1 calc R U P A 2
H22E H 0.5928 0.2329 -0.1850 0.042 Uiso 0.41(2) 1 calc R U P A 2
H22F H 0.5513 0.1361 -0.1712 0.042 Uiso 0.41(2) 1 calc R U P A 2
C24 C 0.3661(2) -0.07310(17) 0.32614(19) 0.0331(6) Uani 1 1 d . . . . .
H24A H 0.4079 -0.0946 0.3012 0.050 Uiso 1 1 calc R U . . .
H24B H 0.2902 -0.1255 0.3127 0.050 Uiso 1 1 calc R U . . .
H24C H 0.4183 -0.0421 0.3921 0.050 Uiso 1 1 calc R U . . .
C25 C 0.6378(2) 0.24363(16) 0.56762(15) 0.0271(5) Uani 1 1 d . . . . .
H25A H 0.7013 0.2281 0.5735 0.041 Uiso 1 1 calc R U . . .
H25B H 0.6203 0.2359 0.6170 0.041 Uiso 1 1 calc R U . . .
H25C H 0.6656 0.3075 0.5709 0.041 Uiso 1 1 calc R U . . .
C26 C 0.90254(19) 0.55140(15) 0.56227(14) 0.0199(4) Uani 1 1 d . . . . .
H26A H 0.8269 0.5157 0.5623 0.030 Uiso 1 1 calc R U . . .
H26B H 0.9522 0.6105 0.6124 0.030 Uiso 1 1 calc R U . . .
H26C H 0.9474 0.5175 0.5698 0.030 Uiso 1 1 calc R U . . .
C27 C 1.0103(2) 0.62051(18) 0.29494(19) 0.0358(6) Uani 1 1 d . . . . .
H27A H 1.0657 0.6368 0.3594 0.054 Uiso 1 1 calc R U . . .
H27B H 1.0326 0.6753 0.2783 0.054 Uiso 1 1 calc R U . . .
H27C H 1.0162 0.5743 0.2583 0.054 Uiso 1 1 calc R U . . .
C28 C 1.06883(19) 0.78374(17) 0.98233(16) 0.0278(5) Uani 1 1 d . . . . .
C29 C 1.0449(2) 0.73612(17) 0.89774(16) 0.0279(5) Uani 1 1 d . . . . .
C30 C 1.0008(2) 0.63835(18) 0.86981(17) 0.0289(5) Uani 1 1 d . . . . .
C31 C 0.9823(2) 0.59150(18) 0.92761(17) 0.0305(6) Uani 1 1 d . . . . .
C32 C 1.0076(2) 0.64129(18) 1.01576(16) 0.0293(5) Uani 1 1 d . . . . .
C33 C 1.04962(19) 0.73522(18) 1.04271(15) 0.0279(5) Uani 1 1 d . . . . .
C34 C 1.03336(19) 0.85326(15) 0.99141(15) 0.0262(5) Uani 1 1 d . . . . .
C35 C 0.9749(2) 0.87201(15) 0.91541(16) 0.0261(5) Uani 1 1 d . . . . .
C36 C 0.9495(2) 0.82194(15) 0.82718(16) 0.0255(5) Uani 1 1 d . . . . .
C37 C 0.9843(2) 0.75587(16) 0.81872(16) 0.0258(5) Uani 1 1 d . . . . .
C38 C 0.9029(2) 0.67033(17) 0.74190(15) 0.0256(5) Uani 1 1 d . . . . .
C39 C 0.9128(2) 0.59724(17) 0.77328(16) 0.0272(5) Uani 1 1 d . . . . .
C40 C 0.8107(2) 0.51184(16) 0.73845(16) 0.0265(5) Uani 1 1 d . . . . .
C41 C 0.7913(2) 0.46316(16) 0.79849(17) 0.0296(5) Uani 1 1 d . . . . .
C42 C 0.8757(2) 0.50243(17) 0.89133(17) 0.0306(6) Uani 1 1 d . . . . .
C43 C 0.8344(2) 0.49645(16) 0.95711(17) 0.0303(6) Uani 1 1 d . . . . .
C44 C 0.9163(2) 0.58271(17) 1.03426(15) 0.0284(5) Uani 1 1 d . . . . .
C45 C 0.8702(2) 0.62022(17) 1.07810(15) 0.0263(5) Uani 1 1 d . . . . .
C46 C 0.9143(2) 0.71820(16) 1.10642(14) 0.0252(5) Uani 1 1 d . . . . .
C47 C 1.0026(2) 0.77476(16) 1.08914(14) 0.0253(5) Uani 1 1 d . . . . .
C48 C 0.9928(2) 0.84796(15) 1.05796(15) 0.0249(5) Uani 1 1 d . . . . .
C49 C 0.8951(2) 0.86152(15) 1.04492(15) 0.0252(5) Uani 1 1 d . . . . .
C50 C 0.8346(2) 0.88145(14) 0.96578(16) 0.0263(5) Uani 1 1 d . . . . .
C51 C 0.8738(2) 0.88661(14) 0.90232(16) 0.0259(5) Uani 1 1 d . . . . .
C52 C 0.7858(2) 0.84584(15) 0.80606(16) 0.0265(5) Uani 1 1 d . . . . .
C53 C 0.8327(2) 0.80586(15) 0.75953(16) 0.0253(5) Uani 1 1 d . . . . .
C54 C 0.7549(2) 0.72407(16) 0.68593(15) 0.0248(5) Uani 1 1 d . . . . .
C55 C 0.7909(2) 0.65492(16) 0.67696(14) 0.0237(5) Uani 1 1 d . . . . .
C56 C 0.6837(2) 0.56535(16) 0.64031(14) 0.0236(5) Uani 1 1 d . . . . .
C57 C 0.6935(2) 0.49553(16) 0.67040(15) 0.0255(5) Uani 1 1 d . . . . .
C58 C 0.6016(2) 0.43681(15) 0.68891(15) 0.0259(5) Uani 1 1 d . . . . .
C59 C 0.6625(2) 0.41708(15) 0.76807(16) 0.0286(5) Uani 1 1 d . . . . .
C60 C 0.6230(2) 0.41205(15) 0.83168(16) 0.0289(5) Uani 1 1 d . . . . .
C61 C 0.7111(2) 0.45276(15) 0.92762(16) 0.0287(5) Uani 1 1 d . . . . .
C62 C 0.6632(2) 0.49227(16) 0.97418(16) 0.0274(5) Uani 1 1 d . . . . .
C63 C 0.7415(2) 0.57459(16) 1.04776(15) 0.0259(5) Uani 1 1 d . . . . .
C64 C 0.7059(2) 0.64371(16) 1.05719(15) 0.0249(5) Uani 1 1 d . . . . .
C65 C 0.8128(2) 0.73280(16) 1.09318(14) 0.0241(5) Uani 1 1 d . . . . .
C66 C 0.8030(2) 0.80254(15) 1.06316(15) 0.0244(5) Uani 1 1 d . . . . .
C67 C 0.6865(2) 0.78648(16) 0.99556(16) 0.0265(5) Uani 1 1 d . . . . .
C68 C 0.7054(2) 0.83475(15) 0.93513(17) 0.0271(5) Uani 1 1 d . . . . .
C69 C 0.6213(2) 0.79568(16) 0.84276(17) 0.0284(5) Uani 1 1 d . . . . .
C70 C 0.6622(2) 0.80143(16) 0.77699(16) 0.0276(5) Uani 1 1 d . . . . .
C71 C 0.5810(2) 0.71573(17) 0.69998(16) 0.0274(5) Uani 1 1 d . . . . .
C72 C 0.6261(2) 0.67804(16) 0.65530(14) 0.0243(5) Uani 1 1 d . . . . .
C73 C 0.5817(2) 0.57978(16) 0.62692(14) 0.0246(5) Uani 1 1 d . . . . .
C74 C 0.4941(2) 0.52385(16) 0.64459(14) 0.0244(5) Uani 1 1 d . . . . .
C75 C 0.5042(2) 0.45067(15) 0.67629(15) 0.0260(5) Uani 1 1 d . . . . .
C76 C 0.4634(2) 0.44529(15) 0.74269(16) 0.0270(5) Uani 1 1 d . . . . .
C77 C 0.5214(2) 0.42648(15) 0.81850(16) 0.0280(5) Uani 1 1 d . . . . .
C78 C 0.5464(2) 0.47612(16) 0.90664(16) 0.0276(5) Uani 1 1 d . . . . .
C79 C 0.5124(2) 0.54260(16) 0.91533(16) 0.0264(5) Uani 1 1 d . . . . .
C80 C 0.5940(2) 0.62857(16) 0.99222(15) 0.0252(5) Uani 1 1 d . . . . .
C81 C 0.5840(2) 0.70123(17) 0.96075(16) 0.0270(5) Uani 1 1 d . . . . .
C82 C 0.4962(2) 0.66078(17) 0.86446(17) 0.0281(5) Uani 1 1 d . . . . .
C83 C 0.5142(2) 0.70693(18) 0.80640(17) 0.0291(5) Uani 1 1 d . . . . .
C84 C 0.4895(2) 0.65717(17) 0.71846(16) 0.0275(5) Uani 1 1 d . . . . .
C85 C 0.44746(19) 0.56340(17) 0.69146(15) 0.0267(5) Uani 1 1 d . . . . .
C86 C 0.42804(19) 0.51493(17) 0.75171(16) 0.0278(5) Uani 1 1 d . . . . .
C87 C 0.45230(19) 0.56262(17) 0.83635(17) 0.0282(5) Uani 1 1 d . . . . .
C88 C 0.7669(2) 0.77448(16) 0.35155(17) 0.0358(6) Uani 1 1 d . . . . .
C89 C 0.8264(2) 0.75915(15) 0.42859(17) 0.0326(6) Uani 1 1 d . . . . .
C90 C 0.9527(3) 0.77433(16) 0.45993(17) 0.0375(6) Uani 1 1 d . . . . .
C91 C 1.0085(3) 0.80248(18) 0.41133(18) 0.0393(7) Uani 1 1 d . . . . .
C92 C 0.9427(3) 0.81684(17) 0.32796(15) 0.0332(6) Uani 1 1 d . . . . .
C93 C 0.8265(3) 0.80461(16) 0.29952(16) 0.0354(6) Uani 1 1 d . . . . .
C94 C 0.7957(2) 0.86987(18) 0.26663(14) 0.0309(6) Uani 1 1 d . . . . .
C95 C 0.7149(2) 0.87921(19) 0.29833(17) 0.0369(6) Uani 1 1 d . . . . .
C96 C 0.7229(2) 0.9620(2) 0.32307(17) 0.0358(6) Uani 1 1 d . . . . .
C97 C 0.7143(2) 0.99154(18) 0.40352(16) 0.0293(5) Uani 1 1 d . . . . .
C98 C 0.7012(2) 0.93772(18) 0.45662(18) 0.0301(5) Uani 1 1 d . . . . .
C99 C 0.6923(2) 0.84904(17) 0.43043(19) 0.0329(6) Uani 1 1 d . . . . .
C100 C 0.6978(2) 0.82026(17) 0.35150(17) 0.0355(6) Uani 1 1 d . . . . .
C101 C 0.7562(2) 0.83264(16) 0.51071(17) 0.0312(6) Uani 1 1 d . . . . .
C102 C 0.8030(2) 0.91288(19) 0.58762(19) 0.0365(6) Uani 1 1 d . . . . .
C103 C 0.9131(3) 0.94383(19) 0.66143(17) 0.0346(6) Uani 1 1 d . . . . .
C104 C 0.9831(2) 0.89667(17) 0.66246(15) 0.0270(5) Uani 1 1 d . . . . .
C105 C 0.9397(2) 0.82077(16) 0.58794(16) 0.0287(5) Uani 1 1 d . . . . .
C106 C 0.8222(2) 0.78814(15) 0.50981(16) 0.0283(5) Uani 1 1 d . . . . .
C107 C 1.1081(2) 0.96581(17) 0.70907(15) 0.0276(5) Uani 1 1 d . . . . .
C108 C 1.1857(2) 0.95748(16) 0.68114(15) 0.0248(5) Uani 1 1 d . . . . .
C109 C 1.1429(2) 0.88065(16) 0.60471(15) 0.0250(5) Uani 1 1 d . . . . .
C110 C 1.0214(2) 0.81307(15) 0.55813(15) 0.0274(5) Uani 1 1 d . . . . .
C111 C 1.2037(2) 0.91163(18) 0.55352(17) 0.0289(5) Uani 1 1 d . . . . .
C112 C 1.1357(2) 0.87104(18) 0.45840(17) 0.0311(6) Uani 1 1 d . . . . .
C113 C 1.1496(2) 0.9273(2) 0.40366(17) 0.0337(6) Uani 1 1 d . . . . .
C114 C 1.2294(2) 1.01996(19) 0.44569(18) 0.0331(6) Uani 1 1 d . . . . .
C115 C 1.0311(2) 0.89429(18) 0.32384(15) 0.0309(6) Uani 1 1 d . . . . .
C116 C 1.0017(2) 0.95666(16) 0.29238(15) 0.0270(5) Uani 1 1 d . . . . .
C117 C 0.8820(2) 0.94425(16) 0.26321(14) 0.0275(5) Uani 1 1 d . . . . .
S1 S 0.53249(5) 0.23200(4) -0.08227(3) 0.02003(12) Uani 1 1 d . . . . .
S2 S 0.35734(4) 0.04851(3) -0.09387(3) 0.01613(11) Uani 1 1 d . . . . .
S3 S 0.33265(5) 0.00634(4) 0.27545(4) 0.02063(12) Uani 1 1 d . . . . .
S4 S 0.50157(5) 0.16877(4) 0.45964(4) 0.02113(12) Uani 1 1 d . . . . .
S5 S 0.86792(5) 0.57053(3) 0.45630(3) 0.01923(12) Uani 1 1 d . . . . .
S6 S 0.85713(5) 0.57496(3) 0.27437(3) 0.01689(11) Uani 1 1 d . . . . .
C23 C 0.26616(18) -0.05151(14) -0.07892(14) 0.0188(4) Uani 1 1 d . . . . .
H23A H 0.3172 -0.0757 -0.0456 0.028 Uiso 1 1 calc R U . . .
H23B H 0.2014 -0.0984 -0.1385 0.028 Uiso 1 1 calc R U . . .
H23C H 0.2303 -0.0350 -0.0445 0.028 Uiso 1 1 calc R U . . .


_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
C1 C2 1.387(3) . ?
C1 C20 1.397(3) . ?
C1 C6 1.434(3) . ?
C2 C17 1.393(3) . ?
C2 C3 1.428(3) . ?
C3 C4 1.386(3) . ?
C3 C15 1.397(3) . ?
C4 C12 1.390(3) . ?
C4 C5 1.432(3) . ?
C5 C6 1.384(3) . ?
C5 C10 1.396(3) . ?
C6 C7 1.391(3) . ?
C7 C8 1.393(3) . ?
C7 C21 1.543(3) . ?
C8 C9 1.452(3) . ?
C8 S1 1.782(2) . ?
C9 C10 1.407(3) . ?
C9 S2 1.7646(19) . ?
C10 C11 1.557(3) . ?
C11 C12 1.540(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.400(3) . ?
C13 C14 1.452(3) . ?
C13 S3 1.781(2) . ?
C14 C15 1.402(3) . ?
C14 S4 1.770(2) . ?
C15 C16 1.549(3) . ?
C16 C17 1.554(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.404(3) . ?
C18 C19 1.449(3) . ?
C18 S5 1.764(2) . ?
C19 C20 1.393(3) . ?
C19 S6 1.779(2) . ?
C20 C21 1.545(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 S1 1.879(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22T S1 1.697(7) . ?
C22T H22D 0.9800 . ?
C22T H22E 0.9800 . ?
C22T H22F 0.9800 . ?
C24 S3 1.811(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 S4 1.809(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 S5 1.800(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 S6 1.799(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.392(3) . ?
C28 C34 1.450(4) . ?
C28 C33 1.453(3) . ?
C29 C30 1.447(4) . ?
C29 C37 1.448(3) . ?
C30 C31 1.395(4) . ?
C30 C39 1.454(3) . ?
C31 C42 1.448(4) . ?
C31 C32 1.450(3) . ?
C32 C33 1.391(4) . ?
C32 C44 1.450(4) . ?
C33 C47 1.446(3) . ?
C34 C35 1.391(3) . ?
C34 C48 1.455(3) . ?
C35 C51 1.444(3) . ?
C35 C36 1.452(3) . ?
C36 C37 1.387(3) . ?
C36 C53 1.448(3) . ?
C37 C38 1.450(3) . ?
C38 C55 1.389(3) . ?
C38 C39 1.451(3) . ?
C39 C40 1.388(4) . ?
C40 C41 1.450(3) . ?
C40 C57 1.453(3) . ?
C41 C42 1.398(4) . ?
C41 C59 1.448(4) . ?
C42 C43 1.450(4) . ?
C43 C61 1.386(4) . ?
C43 C44 1.460(4) . ?
C44 C45 1.387(3) . ?
C45 C63 1.448(3) . ?
C45 C46 1.450(3) . ?
C46 C47 1.394(3) . ?
C46 C65 1.450(3) . ?
C47 C48 1.450(3) . ?
C48 C49 1.389(3) . ?
C49 C50 1.451(3) . ?
C49 C66 1.457(3) . ?
C50 C51 1.392(3) . ?
C50 C68 1.453(3) . ?
C51 C52 1.451(3) . ?
C52 C70 1.390(4) . ?
C52 C53 1.450(3) . ?
C53 C54 1.388(3) . ?
C54 C72 1.448(3) . ?
C54 C55 1.449(3) . ?
C55 C56 1.456(3) . ?
C56 C57 1.388(3) . ?
C56 C73 1.453(3) . ?
C57 C58 1.457(3) . ?
C58 C75 1.388(3) . ?
C58 C59 1.451(3) . ?
C59 C60 1.398(3) . ?
C60 C61 1.447(3) . ?
C60 C77 1.449(4) . ?
C61 C62 1.458(3) . ?
C62 C63 1.393(3) . ?
C62 C78 1.447(4) . ?
C63 C64 1.446(3) . ?
C64 C80 1.390(3) . ?
C64 C65 1.451(3) . ?
C65 C66 1.386(3) . ?
C66 C67 1.445(3) . ?
C67 C81 1.389(3) . ?
C67 C68 1.450(3) . ?
C68 C69 1.391(4) . ?
C69 C70 1.446(3) . ?
C69 C83 1.448(4) . ?
C70 C71 1.453(3) . ?
C71 C72 1.387(3) . ?
C71 C84 1.452(3) . ?
C72 C73 1.454(3) . ?
C73 C74 1.389(3) . ?
C74 C85 1.447(3) . ?
C74 C75 1.455(3) . ?
C75 C76 1.456(3) . ?
C76 C77 1.387(3) . ?
C76 C86 1.450(4) . ?
C77 C78 1.450(3) . ?
C78 C79 1.387(4) . ?
C79 C87 1.448(3) . ?
C79 C80 1.455(3) . ?
C80 C81 1.445(3) . ?
C81 C82 1.451(3) . ?
C82 C83 1.390(4) . ?
C82 C87 1.454(4) . ?
C83 C84 1.450(3) . ?
C84 C85 1.388(4) . ?
C85 C86 1.451(3) . ?
C86 C87 1.391(3) . ?
C88 C89 1.375(4) . ?
C88 C100 1.441(4) . ?
C88 C93 1.454(4) . ?
C89 C106 1.439(4) . ?
C89 C90 1.501(4) . ?
C90 C91 1.360(4) . ?
C90 C110 1.448(3) . ?
C91 C112 1.447(4) . ?
C91 C92 1.473(4) . ?
C92 C93 1.392(4) . ?
C92 C115 1.435(4) . ?
C93 C94 1.440(4) . ?
C94 C117 1.383(4) . ?
C94 C95 1.466(4) . ?
C95 C96 1.352(4) . ?
C95 C100 1.460(4) . ?
C96 C97 1.463(4) . ?
C96 C108 1.488(4) 2_776 ?
C97 C98 1.391(4) . ?
C97 C111 1.433(4) 2_776 ?
C98 C114 1.444(4) 2_776 ?
C98 C99 1.445(4) . ?
C99 C100 1.412(4) . ?
C99 C101 1.445(4) . ?
C101 C106 1.390(4) . ?
C101 C102 1.458(4) . ?
C102 C103 1.359(4) . ?
C102 C114 1.482(4) 2_776 ?
C103 C104 1.468(4) . ?
C103 C116 1.477(4) 2_776 ?
C104 C105 1.401(4) . ?
C104 C107 1.430(4) . ?
C105 C106 1.446(3) . ?
C105 C110 1.447(4) . ?
C107 C108 1.375(3) . ?
C107 C117 1.462(3) 2_776 ?
C108 C109 1.433(3) . ?
C108 C96 1.488(4) 2_776 ?
C109 C110 1.391(4) . ?
C109 C111 1.456(3) . ?
C111 C112 1.405(4) . ?
C111 C97 1.433(4) 2_776 ?
C112 C113 1.443(4) . ?
C113 C114 1.375(4) . ?
C113 C115 1.465(3) . ?
C114 C98 1.444(4) 2_776 ?
C114 C102 1.482(4) 2_776 ?
C115 C116 1.376(4) . ?
C116 C117 1.435(4) . ?
C116 C103 1.477(4) 2_776 ?
C117 C107 1.462(3) 2_776 ?
S2 C23 1.799(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
C2 C1 C20 121.31(18) . . ?
C2 C1 C6 120.42(18) . . ?
C20 C1 C6 110.00(17) . . ?
C1 C2 C17 122.96(18) . . ?
C1 C2 C3 119.60(18) . . ?
C17 C2 C3 110.88(18) . . ?
C4 C3 C15 122.47(19) . . ?
C4 C3 C2 119.95(18) . . ?
C15 C3 C2 111.20(18) . . ?
C3 C4 C12 121.62(19) . . ?
C3 C4 C5 120.47(18) . . ?
C12 C4 C5 110.57(18) . . ?
C6 C5 C10 123.46(18) . . ?
C6 C5 C4 119.59(18) . . ?
C10 C5 C4 110.96(17) . . ?
C5 C6 C7 121.47(18) . . ?
C5 C6 C1 119.83(18) . . ?
C7 C6 C1 110.44(17) . . ?
C6 C7 C8 116.87(18) . . ?
C6 C7 C21 108.14(16) . . ?
C8 C7 C21 132.32(18) . . ?
C7 C8 C9 121.26(18) . . ?
C7 C8 S1 118.66(15) . . ?
C9 C8 S1 119.36(14) . . ?
C10 C9 C8 120.09(17) . . ?
C10 C9 S2 126.60(15) . . ?
C8 C9 S2 113.04(14) . . ?
C5 C10 C9 115.97(18) . . ?
C5 C10 C11 106.41(17) . . ?
C9 C10 C11 136.10(18) . . ?
C12 C11 C10 102.75(16) . . ?
C12 C11 H11A 111.2 . . ?
C10 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
C10 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
C4 C12 C13 117.51(18) . . ?
C4 C12 C11 107.44(17) . . ?
C13 C12 C11 133.16(18) . . ?
C12 C13 C14 120.39(18) . . ?
C12 C13 S3 119.19(16) . . ?
C14 C13 S3 119.59(15) . . ?
C15 C14 C13 120.20(18) . . ?
C15 C14 S4 123.66(16) . . ?
C13 C14 S4 115.76(15) . . ?
C3 C15 C14 116.86(18) . . ?
C3 C15 C16 106.70(17) . . ?
C14 C15 C16 134.09(18) . . ?
C15 C16 C17 103.14(15) . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C17 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C2 C17 C18 116.59(18) . . ?
C2 C17 C16 106.79(17) . . ?
C18 C17 C16 134.43(18) . . ?
C17 C18 C19 120.15(18) . . ?
C17 C18 S5 124.51(15) . . ?
C19 C18 S5 115.09(15) . . ?
C20 C19 C18 120.98(18) . . ?
C20 C19 S6 118.96(15) . . ?
C18 C19 S6 119.47(15) . . ?
C19 C20 C1 117.24(18) . . ?
C19 C20 C21 132.39(17) . . ?
C1 C20 C21 108.01(16) . . ?
C7 C21 C20 101.87(15) . . ?
C7 C21 H21A 111.4 . . ?
C20 C21 H21A 111.4 . . ?
C7 C21 H21B 111.4 . . ?
C20 C21 H21B 111.4 . . ?
H21A C21 H21B 109.3 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C22T H22D 109.5 . . ?
S1 C22T H22E 109.5 . . ?
H22D C22T H22E 109.5 . . ?
S1 C22T H22F 109.5 . . ?
H22D C22T H22F 109.5 . . ?
H22E C22T H22F 109.5 . . ?
S3 C24 H24A 109.5 . . ?
S3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S4 C25 H25A 109.5 . . ?
S4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S5 C26 H26A 109.5 . . ?
S5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S6 C27 H27A 109.5 . . ?
S6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C34 120.0(2) . . ?
C29 C28 C33 119.9(2) . . ?
C34 C28 C33 108.0(2) . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 C37 120.0(2) . . ?
C30 C29 C37 107.8(2) . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 C39 119.7(2) . . ?
C29 C30 C39 108.3(2) . . ?
C30 C31 C42 120.0(2) . . ?
C30 C31 C32 119.6(2) . . ?
C42 C31 C32 108.5(2) . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 C44 119.9(2) . . ?
C31 C32 C44 107.7(2) . . ?
C32 C33 C47 120.3(2) . . ?
C32 C33 C28 119.8(2) . . ?
C47 C33 C28 108.1(2) . . ?
C35 C34 C28 119.9(2) . . ?
C35 C34 C48 120.2(2) . . ?
C28 C34 C48 107.8(2) . . ?
C34 C35 C51 120.1(2) . . ?
C34 C35 C36 120.0(2) . . ?
C51 C35 C36 108.0(2) . . ?
C37 C36 C53 120.3(2) . . ?
C37 C36 C35 120.1(2) . . ?
C53 C36 C35 108.1(2) . . ?
C36 C37 C29 120.0(2) . . ?
C36 C37 C38 119.7(2) . . ?
C29 C37 C38 108.2(2) . . ?
C55 C38 C37 120.1(2) . . ?
C55 C38 C39 119.9(2) . . ?
C37 C38 C39 108.1(2) . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 C30 120.4(2) . . ?
C38 C39 C30 107.6(2) . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 C57 119.9(2) . . ?
C41 C40 C57 108.0(2) . . ?
C42 C41 C59 120.0(2) . . ?
C42 C41 C40 119.8(2) . . ?
C59 C41 C40 108.1(2) . . ?
C41 C42 C31 120.2(2) . . ?
C41 C42 C43 120.0(2) . . ?
C31 C42 C43 108.0(2) . . ?
C61 C43 C42 119.8(2) . . ?
C61 C43 C44 120.0(2) . . ?
C42 C43 C44 107.7(2) . . ?
C45 C44 C32 120.0(2) . . ?
C45 C44 C43 119.7(2) . . ?
C32 C44 C43 108.1(2) . . ?
C44 C45 C63 120.5(2) . . ?
C44 C45 C46 120.1(2) . . ?
C63 C45 C46 107.7(2) . . ?
C47 C46 C65 119.8(2) . . ?
C47 C46 C45 120.0(2) . . ?
C65 C46 C45 108.1(2) . . ?
C46 C47 C33 119.7(2) . . ?
C46 C47 C48 120.1(2) . . ?
C33 C47 C48 108.1(2) . . ?
C49 C48 C47 120.0(2) . . ?
C49 C48 C34 119.5(2) . . ?
C47 C48 C34 108.0(2) . . ?
C48 C49 C50 120.1(2) . . ?
C48 C49 C66 119.9(2) . . ?
C50 C49 C66 108.0(2) . . ?
C51 C50 C49 120.2(2) . . ?
C51 C50 C68 119.7(2) . . ?
C49 C50 C68 107.9(2) . . ?
C50 C51 C35 119.8(2) . . ?
C50 C51 C52 120.0(2) . . ?
C35 C51 C52 108.0(2) . . ?
C70 C52 C53 119.6(2) . . ?
C70 C52 C51 120.1(2) . . ?
C53 C52 C51 108.1(2) . . ?
C54 C53 C36 120.0(2) . . ?
C54 C53 C52 120.4(2) . . ?
C36 C53 C52 107.8(2) . . ?
C53 C54 C72 120.0(2) . . ?
C53 C54 C55 119.8(2) . . ?
C72 C54 C55 108.2(2) . . ?
C38 C55 C54 120.1(2) . . ?
C38 C55 C56 119.9(2) . . ?
C54 C55 C56 108.0(2) . . ?
C57 C56 C73 120.2(2) . . ?
C57 C56 C55 120.0(2) . . ?
C73 C56 C55 107.8(2) . . ?
C56 C57 C40 120.0(2) . . ?
C56 C57 C58 119.9(2) . . ?
C40 C57 C58 107.9(2) . . ?
C75 C58 C59 120.2(2) . . ?
C75 C58 C57 120.0(2) . . ?
C59 C58 C57 107.8(2) . . ?
C60 C59 C41 119.9(2) . . ?
C60 C59 C58 119.8(2) . . ?
C41 C59 C58 108.2(2) . . ?
C59 C60 C61 119.7(2) . . ?
C59 C60 C77 120.1(2) . . ?
C61 C60 C77 108.2(2) . . ?
C43 C61 C60 120.6(2) . . ?
C43 C61 C62 120.1(2) . . ?
C60 C61 C62 107.7(2) . . ?
C63 C62 C78 120.0(2) . . ?
C63 C62 C61 119.8(2) . . ?
C78 C62 C61 108.0(2) . . ?
C62 C63 C64 120.1(2) . . ?
C62 C63 C45 119.9(2) . . ?
C64 C63 C45 108.4(2) . . ?
C80 C64 C63 120.0(2) . . ?
C80 C64 C65 119.7(2) . . ?
C63 C64 C65 107.9(2) . . ?
C66 C65 C46 120.2(2) . . ?
C66 C65 C64 120.1(2) . . ?
C46 C65 C64 107.9(2) . . ?
C65 C66 C67 120.0(2) . . ?
C65 C66 C49 120.0(2) . . ?
C67 C66 C49 107.9(2) . . ?
C81 C67 C66 120.1(2) . . ?
C81 C67 C68 119.7(2) . . ?
C66 C67 C68 108.2(2) . . ?
C69 C68 C67 120.1(2) . . ?
C69 C68 C50 120.1(2) . . ?
C67 C68 C50 108.0(2) . . ?
C68 C69 C70 120.1(2) . . ?
C68 C69 C83 120.3(2) . . ?
C70 C69 C83 108.0(2) . . ?
C52 C70 C69 120.0(2) . . ?
C52 C70 C71 119.9(2) . . ?
C69 C70 C71 108.1(2) . . ?
C72 C71 C84 120.1(2) . . ?
C72 C71 C70 120.3(2) . . ?
C84 C71 C70 107.8(2) . . ?
C71 C72 C54 119.8(2) . . ?
C71 C72 C73 120.0(2) . . ?
C54 C72 C73 108.0(2) . . ?
C74 C73 C56 120.0(2) . . ?
C74 C73 C72 119.9(2) . . ?
C56 C73 C72 107.9(2) . . ?
C73 C74 C85 120.0(2) . . ?
C73 C74 C75 120.0(2) . . ?
C85 C74 C75 107.8(2) . . ?
C58 C75 C74 120.0(2) . . ?
C58 C75 C76 119.8(2) . . ?
C74 C75 C76 108.1(2) . . ?
C77 C76 C86 119.9(2) . . ?
C77 C76 C75 120.3(2) . . ?
C86 C76 C75 107.8(2) . . ?
C76 C77 C60 119.9(2) . . ?
C76 C77 C78 120.1(2) . . ?
C60 C77 C78 108.0(2) . . ?
C79 C78 C62 119.9(2) . . ?
C79 C78 C77 120.0(2) . . ?
C62 C78 C77 108.1(2) . . ?
C78 C79 C87 119.9(2) . . ?
C78 C79 C80 120.1(2) . . ?
C87 C79 C80 107.9(2) . . ?
C64 C80 C81 120.2(2) . . ?
C64 C80 C79 119.8(2) . . ?
C81 C80 C79 108.1(2) . . ?
C67 C81 C80 120.0(2) . . ?
C67 C81 C82 120.2(2) . . ?
C80 C81 C82 108.1(2) . . ?
C83 C82 C81 120.3(2) . . ?
C83 C82 C87 119.7(2) . . ?
C81 C82 C87 108.0(2) . . ?
C82 C83 C69 119.5(2) . . ?
C82 C83 C84 120.0(2) . . ?
C69 C83 C84 108.2(2) . . ?
C85 C84 C83 120.5(2) . . ?
C85 C84 C71 119.8(2) . . ?
C83 C84 C71 107.9(2) . . ?
C84 C85 C74 120.3(2) . . ?
C84 C85 C86 119.7(2) . . ?
C74 C85 C86 108.3(2) . . ?
C87 C86 C76 119.9(2) . . ?
C87 C86 C85 119.9(2) . . ?
C76 C86 C85 108.1(2) . . ?
C86 C87 C79 120.1(2) . . ?
C86 C87 C82 120.3(2) . . ?
C79 C87 C82 108.0(2) . . ?
C89 C88 C100 119.4(2) . . ?
C89 C88 C93 119.7(3) . . ?
C100 C88 C93 108.9(2) . . ?
C88 C89 C106 121.7(3) . . ?
C88 C89 C90 120.5(2) . . ?
C106 C89 C90 105.8(2) . . ?
C91 C90 C110 119.6(3) . . ?
C91 C90 C89 119.9(2) . . ?
C110 C90 C89 108.9(2) . . ?
C90 C91 C112 119.6(2) . . ?
C90 C91 C92 119.0(3) . . ?
C112 C91 C92 109.8(2) . . ?
C93 C92 C115 119.7(2) . . ?
C93 C92 C91 121.4(2) . . ?
C115 C92 C91 106.5(2) . . ?
C92 C93 C94 119.9(2) . . ?
C92 C93 C88 119.5(2) . . ?
C94 C93 C88 108.6(2) . . ?
C117 C94 C93 119.6(2) . . ?
C117 C94 C95 121.6(2) . . ?
C93 C94 C95 106.9(2) . . ?
C96 C95 C100 120.1(3) . . ?
C96 C95 C94 119.4(2) . . ?
C100 C95 C94 108.9(2) . . ?
C95 C96 C97 119.2(2) . . ?
C95 C96 C108 119.6(2) . 2_776 ?
C97 C96 C108 109.0(2) . 2_776 ?
C98 C97 C111 119.6(2) . 2_776 ?
C98 C97 C96 121.8(2) . . ?
C111 C97 C96 106.4(2) 2_776 . ?
C97 C98 C114 119.6(2) . 2_776 ?
C97 C98 C99 119.3(2) . . ?
C114 C98 C99 109.3(2) 2_776 . ?
C100 C99 C98 118.5(2) . . ?
C100 C99 C101 119.7(2) . . ?
C98 C99 C101 109.5(2) . . ?
C99 C100 C88 119.8(2) . . ?
C99 C100 C95 121.1(2) . . ?
C88 C100 C95 106.8(2) . . ?
C106 C101 C99 120.0(2) . . ?
C106 C101 C102 122.0(2) . . ?
C99 C101 C102 106.0(2) . . ?
C103 C102 C101 119.0(3) . . ?
C103 C102 C114 119.2(3) . 2_776 ?
C101 C102 C114 109.7(2) . 2_776 ?
C102 C103 C104 119.8(2) . . ?
C102 C103 C116 119.9(2) . 2_776 ?
C104 C103 C116 108.5(2) . 2_776 ?
C105 C104 C107 119.7(2) . . ?
C105 C104 C103 121.4(2) . . ?
C107 C104 C103 106.8(2) . . ?
C104 C105 C106 118.4(2) . . ?
C104 C105 C110 119.9(2) . . ?
C106 C105 C110 109.6(2) . . ?
C101 C106 C89 119.4(2) . . ?
C101 C106 C105 119.4(2) . . ?
C89 C106 C105 109.0(2) . . ?
C108 C107 C104 120.1(2) . . ?
C108 C107 C117 119.2(2) . 2_776 ?
C104 C107 C117 109.3(2) . 2_776 ?
C107 C108 C109 121.0(2) . . ?
C107 C108 C96 121.0(2) . 2_776 ?
C109 C108 C96 106.0(2) . 2_776 ?
C110 C109 C108 119.7(2) . . ?
C110 C109 C111 119.2(2) . . ?
C108 C109 C111 109.1(2) . . ?
C109 C110 C105 119.5(2) . . ?
C109 C110 C90 121.8(2) . . ?
C105 C110 C90 106.6(2) . . ?
C112 C111 C97 120.5(2) . 2_776 ?
C112 C111 C109 117.8(2) . . ?
C97 C111 C109 109.5(2) 2_776 . ?
C111 C112 C113 119.6(2) . . ?
C111 C112 C91 122.0(2) . . ?
C113 C112 C91 106.2(2) . . ?
C114 C113 C112 119.3(2) . . ?
C114 C113 C115 119.4(2) . . ?
C112 C113 C115 109.2(2) . . ?
C113 C114 C98 121.4(2) . 2_776 ?
C113 C114 C102 121.1(2) . 2_776 ?
C98 C114 C102 105.5(2) 2_776 2_776 ?
C116 C115 C92 120.3(2) . . ?
C116 C115 C113 119.4(2) . . ?
C92 C115 C113 108.2(2) . . ?
C115 C116 C117 120.0(2) . . ?
C115 C116 C103 121.0(2) . 2_776 ?
C117 C116 C103 106.8(2) . 2_776 ?
C94 C117 C116 120.4(2) . . ?
C94 C117 C107 119.2(2) . 2_776 ?
C116 C117 C107 108.5(2) . 2_776 ?
C22T S1 C8 107.2(3) . . ?
C8 S1 C22 97.5(2) . . ?
C9 S2 C23 104.89(10) . . ?
C13 S3 C24 100.42(11) . . ?
C14 S4 C25 102.90(10) . . ?
C18 S5 C26 103.24(10) . . ?
C19 S6 C27 100.08(10) . . ?
S2 C23 H23A 109.5 . . ?
S2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         1.017
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.055

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
