# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_BpsCysSOH
_database_code_depnum_ccdc_archive 'CCDC 2044613'
loop_
_audit_author_name
_audit_author_address
'Kei Goto'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-02-12 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          487-490
_chemical_formula_moiety         'C143 H165 N O4 S, 4(C5 H12), 2(C4 H10 O2)'
_chemical_formula_sum            'C171 H233 N O8 S'
_chemical_formula_weight         2462.63

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.461(2)
_cell_length_b                   27.545(4)
_cell_length_c                   42.227(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15658(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    15645
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      24.99

_exptl_crystal_description       platelet
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_F_000             5384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9794
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
; 
Higashi, T. (1995). Program for Absorption Correction. Rigaku 
Corporation, Tokyo, Japan
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Mercury375R CCD (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            29055
_diffrn_reflns_av_unetI/netI     0.1692
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.852
_reflns_number_total             23475
_reflns_number_gt                9696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_max     0.733
_reflns_Friedel_fraction_full    0.733

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrystalClear (Rigaku Corp., 2009)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2009)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2009)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;The solvent molecules in the voids were highly disordered 
and were impossible to refine using conventional discrete-atom 
models. Therefore, the residual electron density was treated as  diffuse contributions using 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 - a multipurpose crystallographic tool. Utrecht 
University, Utrecht, The Netherlands).
A total solvent-accessible void volume of 5040 A³ with 
a total electron count of 1093 (consistent with four molecules 
of solvent pentane and two molecules of dimethoxyethane per formula) was found in the unit cell.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+0.7350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1733 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         23475
_refine_ls_number_parameters     1396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.1705
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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
O1 O -0.2427(6) 0.5567(3) 0.11965(18) 0.123(3) Uani 1 1 d . . . . .
H1 H -0.301700 0.563790 0.115109 0.184 Uiso 1 1 calc R U . . .
S1 S -0.1680(2) 0.58955(10) 0.09873(6) 0.0831(7) Uani 1 1 d . . . . .
C1 C -0.1843(7) 0.5609(3) 0.06081(18) 0.071(2) Uani 1 1 d . . . . .
H2 H -0.254663 0.564480 0.054344 0.085 Uiso 1 1 calc R U . . .
H3 H -0.143167 0.578281 0.045018 0.085 Uiso 1 1 calc R U . . .
C2 C -0.1573(5) 0.5075(3) 0.06003(17) 0.058(2) Uani 1 1 d . . . . .
H4 H -0.199829 0.490823 0.076112 0.069 Uiso 1 1 calc R U . . .
C3 C -0.1730(7) 0.4809(4) 0.0283(2) 0.081(3) Uani 1 1 d . . . . .
O2 O -0.1683(5) 0.4379(2) 0.02515(15) 0.0802(19) Uani 1 1 d . . . . .
O3 O -0.1991(4) 0.5141(2) 0.00564(13) 0.0700(17) Uani 1 1 d . . . . .
C4 C -0.2088(7) 0.4937(4) -0.0265(2) 0.099(3) Uani 1 1 d . . . . .
H5 H -0.152468 0.472117 -0.030801 0.148 Uiso 1 1 calc R U . . .
H6 H -0.209527 0.520099 -0.042016 0.148 Uiso 1 1 calc R U . . .
H7 H -0.270859 0.475202 -0.028005 0.148 Uiso 1 1 calc R U . . .
N1 N -0.0516(4) 0.5005(2) 0.07006(14) 0.0514(16) Uani 1 1 d . . . . .
H8 H -0.038718 0.495835 0.090261 0.062 Uiso 1 1 calc R U . . .
C5 C 0.0232(6) 0.5012(3) 0.04975(18) 0.0504(19) Uani 1 1 d . . . . .
O4 O 0.0134(4) 0.5031(2) 0.02027(11) 0.0564(14) Uani 1 1 d . . . . .
C6 C 0.1269(5) 0.5018(3) 0.06327(15) 0.0442(18) Uani 1 1 d . . . . .
C7 C 0.1693(6) 0.5470(3) 0.07085(15) 0.0463(19) Uani 1 1 d . . . . .
C8 C 0.2638(6) 0.5480(3) 0.08188(18) 0.060(2) Uani 1 1 d . . . . .
H9 H 0.292579 0.578725 0.086432 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3220(6) 0.5059(3) 0.08700(16) 0.060(2) Uani 1 1 d . . . . .
H10 H 0.389166 0.507732 0.093782 0.072 Uiso 1 1 calc R U . . .
C10 C 0.2733(6) 0.4605(3) 0.08132(18) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.307675 0.431052 0.085524 0.069 Uiso 1 1 calc R U . . .
C11 C 0.1787(5) 0.4587(3) 0.07002(15) 0.0425(18) Uani 1 1 d . . . . .
C12 C 0.1121(5) 0.5928(3) 0.06811(16) 0.0436(18) Uani 1 1 d . . . . .
C13 C 0.0686(5) 0.6091(3) 0.04005(15) 0.0442(18) Uani 1 1 d . . . . .
H12 H 0.074583 0.590268 0.021299 0.053 Uiso 1 1 calc R U . . .
C14 C 0.0170(5) 0.6523(3) 0.03931(15) 0.0416(18) Uani 1 1 d . . . . .
C15 C 0.0083(5) 0.6807(3) 0.06647(15) 0.0439(18) Uani 1 1 d . . . . .
H13 H -0.026497 0.710697 0.065572 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0503(5) 0.6654(3) 0.09490(15) 0.0425(17) Uani 1 1 d . . . . .
C17 C 0.1068(5) 0.6222(3) 0.09523(15) 0.0429(18) Uani 1 1 d . . . . .
H14 H 0.141416 0.612956 0.113897 0.052 Uiso 1 1 calc R U . . .
C18 C -0.0215(5) 0.6709(3) 0.00875(16) 0.0442(18) Uani 1 1 d . . . . .
C19 C -0.0665(5) 0.6407(3) -0.01337(16) 0.0482(19) Uani 1 1 d . . . . .
H15 H -0.077772 0.607701 -0.007979 0.058 Uiso 1 1 calc R U . . .
C20 C -0.0952(5) 0.6569(3) -0.04277(16) 0.0450(18) Uani 1 1 d . . . . .
C21 C -0.0747(5) 0.7061(3) -0.05145(17) 0.052(2) Uani 1 1 d . . . . .
H16 H -0.091275 0.717396 -0.072023 0.062 Uiso 1 1 calc R U . . .
C22 C -0.0305(6) 0.7371(3) -0.02988(15) 0.0437(18) Uani 1 1 d . . . . .
C23 C -0.0042(5) 0.7208(3) -0.00027(15) 0.0470(19) Uani 1 1 d . . . . .
H17 H 0.025683 0.742470 0.014391 0.056 Uiso 1 1 calc R U . . .
C24 C -0.1429(5) 0.6229(3) -0.06585(15) 0.0417(17) Uani 1 1 d . . . . .
C25 C -0.0842(6) 0.5893(3) -0.08313(17) 0.058(2) Uani 1 1 d . . . . .
C26 C -0.1285(7) 0.5587(3) -0.1036(2) 0.066(2) Uani 1 1 d . . . . .
H18 H -0.089166 0.536379 -0.115276 0.080 Uiso 1 1 calc R U . . .
C27 C -0.2353(8) 0.5592(3) -0.10799(19) 0.081(3) Uani 1 1 d . . . . .
H19 H -0.266028 0.536986 -0.122128 0.097 Uiso 1 1 calc R U . . .
C28 C -0.2928(6) 0.5930(3) -0.09115(17) 0.063(2) Uani 1 1 d . . . . .
H20 H -0.362557 0.594443 -0.094329 0.076 Uiso 1 1 calc R U . . .
C29 C -0.2464(6) 0.6250(3) -0.06937(16) 0.052(2) Uani 1 1 d . . . . .
C30 C 0.0231(6) 0.5870(4) -0.0785(2) 0.071(3) Uani 1 1 d . . . . .
H21 H 0.044801 0.617844 -0.068117 0.085 Uiso 1 1 calc R U . . .
C31 C 0.0517(7) 0.5444(4) -0.0567(2) 0.095(3) Uani 1 1 d . . . . .
H22 H -0.005139 0.535840 -0.043291 0.143 Uiso 1 1 calc R U . . .
H23 H 0.107811 0.553964 -0.043286 0.143 Uiso 1 1 calc R U . . .
H24 H 0.070553 0.516315 -0.069594 0.143 Uiso 1 1 calc R U . . .
C32 C 0.0778(7) 0.5823(5) -0.1099(2) 0.125(5) Uani 1 1 d . . . . .
H25 H 0.059078 0.551756 -0.120140 0.188 Uiso 1 1 calc R U . . .
H26 H 0.149616 0.582584 -0.106037 0.188 Uiso 1 1 calc R U . . .
H27 H 0.060019 0.609605 -0.123638 0.188 Uiso 1 1 calc R U . . .
C33 C -0.3117(6) 0.6607(3) -0.05087(18) 0.060(2) Uani 1 1 d . . . . .
H28 H -0.266860 0.681111 -0.037468 0.072 Uiso 1 1 calc R U . . .
C34 C -0.3810(8) 0.6339(4) -0.0291(2) 0.100(4) Uani 1 1 d . . . . .
H29 H -0.417759 0.657338 -0.016111 0.150 Uiso 1 1 calc R U . . .
H30 H -0.342510 0.612377 -0.015286 0.150 Uiso 1 1 calc R U . . .
H31 H -0.427798 0.614686 -0.041645 0.150 Uiso 1 1 calc R U . . .
C35 C -0.3697(7) 0.6952(3) -0.0732(2) 0.082(3) Uani 1 1 d . . . . .
H32 H -0.322622 0.714551 -0.085670 0.123 Uiso 1 1 calc R U . . .
H33 H -0.411669 0.716946 -0.060610 0.123 Uiso 1 1 calc R U . . .
H34 H -0.411476 0.676058 -0.087534 0.123 Uiso 1 1 calc R U . . .
C36 C -0.0093(6) 0.7894(3) -0.03881(16) 0.0461(19) Uani 1 1 d . . . . .
C37 C 0.0743(6) 0.7998(3) -0.05543(16) 0.0481(19) Uani 1 1 d . . . . .
C38 C 0.0929(6) 0.8491(3) -0.06514(16) 0.057(2) Uani 1 1 d . . . . .
H35 H 0.150050 0.857048 -0.077292 0.069 Uiso 1 1 calc R U . . .
C39 C 0.0238(6) 0.8855(3) -0.05610(18) 0.064(2) Uani 1 1 d . . . . .
H36 H 0.035269 0.918132 -0.062449 0.076 Uiso 1 1 calc R U . . .
C40 C -0.0561(6) 0.8753(3) -0.03907(16) 0.057(2) Uani 1 1 d . . . . .
H37 H -0.100687 0.900621 -0.033432 0.068 Uiso 1 1 calc R U . . .
C41 C -0.0759(6) 0.8266(3) -0.02907(17) 0.050(2) Uani 1 1 d . . . . .
C42 C 0.1500(5) 0.7612(3) -0.06522(18) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.132427 0.730561 -0.053794 0.067 Uiso 1 1 calc R U . . .
C43 C 0.1463(8) 0.7503(4) -0.1002(2) 0.113(4) Uani 1 1 d . . . . .
H39 H 0.169452 0.778729 -0.112124 0.170 Uiso 1 1 calc R U . . .
H40 H 0.077810 0.742774 -0.106403 0.170 Uiso 1 1 calc R U . . .
H41 H 0.189125 0.722501 -0.104936 0.170 Uiso 1 1 calc R U . . .
C44 C 0.2540(6) 0.7748(3) -0.05548(19) 0.073(3) Uani 1 1 d . . . . .
H42 H 0.300861 0.750581 -0.063531 0.110 Uiso 1 1 calc R U . . .
H43 H 0.258069 0.776064 -0.032324 0.110 Uiso 1 1 calc R U . . .
H44 H 0.270621 0.806758 -0.064252 0.110 Uiso 1 1 calc R U . . .
C45 C -0.1680(6) 0.8128(3) -0.01068(19) 0.065(2) Uani 1 1 d . . . . .
H45 H -0.150886 0.784694 0.003250 0.079 Uiso 1 1 calc R U . . .
C46 C -0.2517(6) 0.7974(3) -0.0322(2) 0.078(3) Uani 1 1 d . . . . .
H46 H -0.272480 0.825042 -0.045257 0.118 Uiso 1 1 calc R U . . .
H47 H -0.307993 0.786257 -0.019411 0.118 Uiso 1 1 calc R U . . .
H48 H -0.229065 0.770966 -0.045939 0.118 Uiso 1 1 calc R U . . .
C47 C -0.2014(6) 0.8560(3) 0.01113(18) 0.074(3) Uani 1 1 d . . . . .
H49 H -0.145409 0.866378 0.024304 0.112 Uiso 1 1 calc R U . . .
H50 H -0.256229 0.845355 0.024742 0.112 Uiso 1 1 calc R U . . .
H51 H -0.223571 0.883212 -0.002056 0.112 Uiso 1 1 calc R U . . .
C48 C 0.0420(6) 0.6961(3) 0.12409(14) 0.0464(19) Uani 1 1 d . . . . .
C49 C -0.0444(5) 0.7191(3) 0.13117(15) 0.0427(18) Uani 1 1 d . . . . .
H52 H -0.099955 0.715548 0.117487 0.051 Uiso 1 1 calc R U . . .
C50 C -0.0530(5) 0.7483(3) 0.15870(15) 0.047(2) Uani 1 1 d . . . . .
C51 C 0.0280(6) 0.7498(3) 0.17952(18) 0.063(2) Uani 1 1 d . . . . .
H53 H 0.022311 0.767719 0.198662 0.075 Uiso 1 1 calc R U . . .
C52 C 0.1166(5) 0.7258(3) 0.17288(15) 0.0440(18) Uani 1 1 d . . . . .
C53 C 0.1222(6) 0.6971(3) 0.14472(15) 0.053(2) Uani 1 1 d . . . . .
H54 H 0.180332 0.678788 0.140185 0.064 Uiso 1 1 calc R U . . .
C54 C -0.1466(6) 0.7742(3) 0.16646(17) 0.053(2) Uani 1 1 d . . . . .
C55 C -0.1615(5) 0.8221(3) 0.15544(16) 0.054(2) Uani 1 1 d . . . . .
C56 C -0.2499(6) 0.8456(4) 0.16116(18) 0.068(3) Uani 1 1 d . . . . .
H55 H -0.259144 0.878002 0.153987 0.082 Uiso 1 1 calc R U . . .
C57 C -0.3254(7) 0.8222(4) 0.17732(17) 0.068(3) Uani 1 1 d . . . . .
H56 H -0.386128 0.838781 0.181024 0.082 Uiso 1 1 calc R U . . .
C58 C -0.3142(7) 0.7751(4) 0.18823(18) 0.069(3) Uani 1 1 d . . . . .
H57 H -0.366400 0.759084 0.199203 0.083 Uiso 1 1 calc R U . . .
C59 C -0.2228(7) 0.7515(4) 0.18251(17) 0.062(2) Uani 1 1 d . . . . .
C60 C -0.0785(7) 0.8493(4) 0.13692(18) 0.069(3) Uani 1 1 d . . . . .
H58 H -0.021842 0.826152 0.134284 0.083 Uiso 1 1 calc R U . . .
C61 C -0.1103(8) 0.8643(4) 0.1046(2) 0.103(4) Uani 1 1 d . . . . .
H59 H -0.127909 0.835496 0.092251 0.154 Uiso 1 1 calc R U . . .
H60 H -0.055903 0.881633 0.094155 0.154 Uiso 1 1 calc R U . . .
H61 H -0.168249 0.885755 0.106254 0.154 Uiso 1 1 calc R U . . .
C62 C -0.0389(9) 0.8933(4) 0.1560(2) 0.123(4) Uani 1 1 d . . . . .
H62 H 0.027097 0.902290 0.148182 0.184 Uiso 1 1 calc R U . . .
H63 H -0.034610 0.884663 0.178466 0.184 Uiso 1 1 calc R U . . .
H64 H -0.084355 0.920850 0.153414 0.184 Uiso 1 1 calc R U . . .
C63 C -0.2068(7) 0.6985(4) 0.19510(18) 0.074(3) Uani 1 1 d . . . . .
H65 H -0.138504 0.687132 0.189450 0.089 Uiso 1 1 calc R U . . .
C64 C -0.2865(9) 0.6642(4) 0.1795(2) 0.127(5) Uani 1 1 d . . . . .
H66 H -0.276990 0.630925 0.187190 0.191 Uiso 1 1 calc R U . . .
H67 H -0.278696 0.664788 0.156399 0.191 Uiso 1 1 calc R U . . .
H68 H -0.353238 0.675385 0.185101 0.191 Uiso 1 1 calc R U . . .
C65 C -0.2205(8) 0.6964(4) 0.2305(2) 0.108(4) Uani 1 1 d . . . . .
H69 H -0.169486 0.716222 0.240818 0.161 Uiso 1 1 calc R U . . .
H70 H -0.214576 0.662681 0.237670 0.161 Uiso 1 1 calc R U . . .
H71 H -0.286452 0.708889 0.236014 0.161 Uiso 1 1 calc R U . . .
C66 C 0.2055(6) 0.7267(3) 0.19380(16) 0.052(2) Uani 1 1 d . . . . .
C67 C 0.2817(6) 0.7622(3) 0.18987(17) 0.057(2) Uani 1 1 d . . . . .
C68 C 0.3674(6) 0.7598(4) 0.20864(19) 0.076(3) Uani 1 1 d . . . . .
H72 H 0.417146 0.784067 0.206827 0.091 Uiso 1 1 calc R U . . .
C69 C 0.3795(7) 0.7214(4) 0.23008(19) 0.073(3) Uani 1 1 d . . . . .
H73 H 0.438659 0.719322 0.242285 0.088 Uiso 1 1 calc R U . . .
C70 C 0.3060(7) 0.6865(4) 0.23366(18) 0.076(3) Uani 1 1 d . . . . .
H74 H 0.314919 0.661113 0.248614 0.091 Uiso 1 1 calc R U . . .
C71 C 0.2199(6) 0.6881(3) 0.21579(18) 0.061(2) Uani 1 1 d . . . . .
C72 C 0.2682(7) 0.8038(4) 0.16624(18) 0.069(3) Uani 1 1 d . . . . .
H75 H 0.217280 0.793096 0.150474 0.083 Uiso 1 1 calc R U . . .
C73 C 0.3632(7) 0.8152(4) 0.1479(2) 0.102(4) Uani 1 1 d . . . . .
H76 H 0.408220 0.834112 0.161324 0.153 Uiso 1 1 calc R U . . .
H77 H 0.346567 0.834080 0.128921 0.153 Uiso 1 1 calc R U . . .
H78 H 0.395644 0.784871 0.141614 0.153 Uiso 1 1 calc R U . . .
C74 C 0.2261(10) 0.8500(4) 0.1833(2) 0.137(5) Uani 1 1 d . . . . .
H79 H 0.157571 0.843930 0.190033 0.205 Uiso 1 1 calc R U . . .
H80 H 0.227567 0.877645 0.168709 0.205 Uiso 1 1 calc R U . . .
H81 H 0.267040 0.857387 0.201925 0.205 Uiso 1 1 calc R U . . .
C75 C 0.1341(7) 0.6510(4) 0.22179(19) 0.074(3) Uani 1 1 d . . . . .
H82 H 0.096613 0.646322 0.201579 0.089 Uiso 1 1 calc R U . . .
C76 C 0.1761(10) 0.6010(4) 0.2326(3) 0.152(5) Uani 1 1 d . . . . .
H83 H 0.206031 0.604322 0.253628 0.227 Uiso 1 1 calc R U . . .
H84 H 0.226625 0.590094 0.217475 0.227 Uiso 1 1 calc R U . . .
H85 H 0.122066 0.577232 0.233440 0.227 Uiso 1 1 calc R U . . .
C77 C 0.0628(7) 0.6694(4) 0.2469(2) 0.104(4) Uani 1 1 d . . . . .
H86 H 0.013356 0.644261 0.251522 0.157 Uiso 1 1 calc R U . . .
H87 H 0.029161 0.698626 0.239140 0.157 Uiso 1 1 calc R U . . .
H88 H 0.099786 0.677175 0.266225 0.157 Uiso 1 1 calc R U . . .
C78 C 0.1293(5) 0.4106(3) 0.06774(17) 0.0455(18) Uani 1 1 d . . . . .
C79 C 0.1280(5) 0.3822(3) 0.09592(15) 0.0393(17) Uani 1 1 d . . . . .
H89 H 0.157492 0.394121 0.114816 0.047 Uiso 1 1 calc R U . . .
C80 C 0.0830(5) 0.3366(3) 0.09541(13) 0.0360(17) Uani 1 1 d . . . . .
C81 C 0.0422(5) 0.3178(3) 0.06788(15) 0.0388(16) Uani 1 1 d . . . . .
H90 H 0.010990 0.286923 0.067820 0.047 Uiso 1 1 calc R U . . .
C82 C 0.0483(5) 0.3459(3) 0.03981(14) 0.0359(16) Uani 1 1 d . . . . .
C83 C 0.0899(5) 0.3924(3) 0.03976(15) 0.0405(17) Uani 1 1 d . . . . .
H91 H 0.091054 0.411261 0.020927 0.049 Uiso 1 1 calc R U . . .
C84 C 0.0779(5) 0.3078(3) 0.12580(15) 0.0423(18) Uani 1 1 d . . . . .
C85 C 0.1581(5) 0.3097(3) 0.14725(15) 0.0468(19) Uani 1 1 d . . . . .
H92 H 0.214669 0.329004 0.142522 0.056 Uiso 1 1 calc R U . . .
C86 C 0.1544(5) 0.2835(3) 0.17513(16) 0.0446(19) Uani 1 1 d . . . . .
C87 C 0.0722(5) 0.2583(3) 0.18364(16) 0.053(2) Uani 1 1 d . . . . .
H93 H 0.070395 0.242224 0.203518 0.064 Uiso 1 1 calc R U . . .
C88 C -0.0092(5) 0.2559(3) 0.16366(19) 0.056(2) Uani 1 1 d . . . . .
C89 C -0.0054(5) 0.2814(3) 0.13405(16) 0.049(2) Uani 1 1 d . . . . .
H94 H -0.060470 0.280042 0.120022 0.059 Uiso 1 1 calc R U . . .
C90 C 0.2432(5) 0.2882(3) 0.19698(16) 0.049(2) Uani 1 1 d . . . . .
C91 C 0.2470(6) 0.3256(3) 0.21955(16) 0.052(2) Uani 1 1 d . . . . .
C92 C 0.3315(6) 0.3321(3) 0.23763(17) 0.061(2) Uani 1 1 d . . . . .
H95 H 0.334914 0.357581 0.252784 0.073 Uiso 1 1 calc R U . . .
C93 C 0.4119(7) 0.3006(4) 0.23323(19) 0.073(3) Uani 1 1 d . . . . .
H96 H 0.469368 0.304205 0.246074 0.087 Uiso 1 1 calc R U . . .
C94 C 0.4093(6) 0.2650(3) 0.21093(18) 0.062(2) Uani 1 1 d . . . . .
H97 H 0.465725 0.244707 0.208214 0.074 Uiso 1 1 calc R U . . .
C95 C 0.3270(5) 0.2577(3) 0.19222(16) 0.051(2) Uani 1 1 d . . . . .
C96 C 0.1567(7) 0.3581(3) 0.22456(17) 0.068(3) Uani 1 1 d . . . . .
H98 H 0.102495 0.346951 0.210096 0.082 Uiso 1 1 calc R U . . .
C97 C 0.1192(8) 0.3554(5) 0.2585(2) 0.125(5) Uani 1 1 d . . . . .
H99 H 0.106780 0.321492 0.264162 0.187 Uiso 1 1 calc R U . . .
H100 H 0.057400 0.374015 0.260334 0.187 Uiso 1 1 calc R U . . .
H101 H 0.169268 0.369128 0.272758 0.187 Uiso 1 1 calc R U . . .
C98 C 0.1825(9) 0.4118(5) 0.2164(3) 0.149(5) Uani 1 1 d . . . . .
H102 H 0.227689 0.424835 0.232481 0.223 Uiso 1 1 calc R U . . .
H103 H 0.121383 0.431123 0.216019 0.223 Uiso 1 1 calc R U . . .
H104 H 0.214541 0.413180 0.195590 0.223 Uiso 1 1 calc R U . . .
C99 C 0.3220(6) 0.2153(3) 0.16835(18) 0.064(2) Uani 1 1 d . . . . .
H105 H 0.275249 0.225347 0.151140 0.077 Uiso 1 1 calc R U . . .
C100 C 0.2770(8) 0.1714(4) 0.1843(2) 0.098(3) Uani 1 1 d . . . . .
H106 H 0.316019 0.163108 0.203133 0.146 Uiso 1 1 calc R U . . .
H107 H 0.277463 0.143897 0.169545 0.146 Uiso 1 1 calc R U . . .
H108 H 0.208498 0.178618 0.190520 0.146 Uiso 1 1 calc R U . . .
C101 C 0.4234(6) 0.2055(4) 0.15263(19) 0.082(3) Uani 1 1 d . . . . .
H109 H 0.469168 0.191755 0.168308 0.123 Uiso 1 1 calc R U . . .
H110 H 0.450739 0.235968 0.144433 0.123 Uiso 1 1 calc R U . . .
H111 H 0.414821 0.182442 0.135153 0.123 Uiso 1 1 calc R U . . .
C102 C -0.1043(6) 0.2276(4) 0.17045(17) 0.058(2) Uani 1 1 d . . . . .
C103 C -0.1819(6) 0.2506(4) 0.18486(18) 0.065(3) Uani 1 1 d . . . . .
C104 C -0.2669(7) 0.2234(5) 0.1916(2) 0.081(3) Uani 1 1 d . . . . .
H112 H -0.321598 0.238642 0.201729 0.098 Uiso 1 1 calc R U . . .
C105 C -0.2733(8) 0.1741(5) 0.1837(2) 0.090(4) Uani 1 1 d . . . . .
H113 H -0.332458 0.156448 0.187901 0.108 Uiso 1 1 calc R U . . .
C106 C -0.1928(7) 0.1512(4) 0.16965(19) 0.080(3) Uani 1 1 d . . . . .
H114 H -0.195875 0.117564 0.164895 0.096 Uiso 1 1 calc R U . . .
C107 C -0.1073(6) 0.1777(4) 0.16252(18) 0.070(3) Uani 1 1 d . . . . .
C108 C -0.1734(7) 0.3032(4) 0.1949(2) 0.081(3) Uani 1 1 d . . . . .
H115 H -0.120035 0.318859 0.182007 0.097 Uiso 1 1 calc R U . . .
C109 C -0.1457(7) 0.3075(4) 0.2294(2) 0.095(3) Uani 1 1 d . . . . .
H116 H -0.192338 0.288506 0.242197 0.143 Uiso 1 1 calc R U . . .
H117 H -0.148564 0.341625 0.235799 0.143 Uiso 1 1 calc R U . . .
H118 H -0.078182 0.295072 0.232521 0.143 Uiso 1 1 calc R U . . .
C110 C -0.2767(7) 0.3328(5) 0.1892(2) 0.118(4) Uani 1 1 d . . . . .
H119 H -0.310981 0.319521 0.170634 0.177 Uiso 1 1 calc R U . . .
H120 H -0.261781 0.367215 0.185546 0.177 Uiso 1 1 calc R U . . .
H121 H -0.319267 0.329590 0.207864 0.177 Uiso 1 1 calc R U . . .
C111 C -0.0201(7) 0.1513(4) 0.1459(2) 0.078(3) Uani 1 1 d . . . . .
H122 H 0.035490 0.175294 0.144410 0.093 Uiso 1 1 calc R U . . .
C112 C 0.0187(9) 0.1088(5) 0.1658(3) 0.138(5) Uani 1 1 d . . . . .
H123 H -0.036595 0.087155 0.171189 0.207 Uiso 1 1 calc R U . . .
H124 H 0.048880 0.121259 0.185293 0.207 Uiso 1 1 calc R U . . .
H125 H 0.068530 0.090765 0.153649 0.207 Uiso 1 1 calc R U . . .
C113 C -0.0497(8) 0.1389(5) 0.1122(2) 0.133(5) Uani 1 1 d . . . . .
H126 H -0.105685 0.116121 0.112489 0.199 Uiso 1 1 calc R U . . .
H127 H 0.006698 0.123930 0.101228 0.199 Uiso 1 1 calc R U . . .
H128 H -0.069370 0.168578 0.101028 0.199 Uiso 1 1 calc R U . . .
C114 C 0.0181(5) 0.3235(3) 0.00894(14) 0.0425(18) Uani 1 1 d . . . . .
C115 C 0.0325(5) 0.2735(3) 0.00326(15) 0.0437(18) Uani 1 1 d . . . . .
H129 H 0.058299 0.253870 0.019810 0.052 Uiso 1 1 calc R U . . .
C116 C 0.0102(5) 0.2520(3) -0.02564(16) 0.0429(18) Uani 1 1 d . . . . .
C117 C -0.0287(5) 0.2828(3) -0.04994(17) 0.0474(19) Uani 1 1 d . . . . .
H130 H -0.044295 0.269552 -0.070115 0.057 Uiso 1 1 calc R U . . .
C118 C -0.0442(5) 0.3326(3) -0.04415(16) 0.0457(19) Uani 1 1 d . . . . .
C119 C -0.0217(5) 0.3533(3) -0.01550(14) 0.0422(18) Uani 1 1 d . . . . .
H131 H -0.032447 0.386990 -0.012030 0.051 Uiso 1 1 calc R U . . .
C120 C 0.0256(6) 0.1985(3) -0.03095(16) 0.0483(19) Uani 1 1 d . . . . .
C121 C -0.0449(6) 0.1654(3) -0.01934(18) 0.052(2) Uani 1 1 d . . . . .
C122 C -0.0291(6) 0.1159(3) -0.0245(2) 0.066(2) Uani 1 1 d . . . . .
H132 H -0.076740 0.093083 -0.017196 0.079 Uiso 1 1 calc R U . . .
C123 C 0.0529(7) 0.1001(3) -0.0398(2) 0.074(3) Uani 1 1 d . . . . .
H133 H 0.060975 0.066308 -0.043635 0.089 Uiso 1 1 calc R U . . .
C124 C 0.1250(7) 0.1320(3) -0.05004(19) 0.071(3) Uani 1 1 d . . . . .
H134 H 0.184482 0.119644 -0.059121 0.086 Uiso 1 1 calc R U . . .
C125 C 0.1118(5) 0.1836(3) -0.04717(18) 0.057(2) Uani 1 1 d . . . . .
C126 C -0.1380(6) 0.1836(4) -0.0024(2) 0.073(3) Uani 1 1 d . . . . .
H135 H -0.119817 0.213561 0.009637 0.06(3) Uiso 0.7618 1 calc R . P A 1
H136 H -0.153427 0.218078 -0.007892 0.2(2) Uiso 0.2382 1 calc R . P B 2
C127 C -0.1810(11) 0.1479(5) 0.0205(4) 0.090(5) Uani 0.7618 1 d . . P C 1
H137 H -0.233383 0.163583 0.032908 0.135 Uiso 0.7618 1 calc R U P C 1
H138 H -0.128631 0.136256 0.034754 0.135 Uiso 0.7618 1 calc R U P C 1
H139 H -0.209007 0.120316 0.008838 0.135 Uiso 0.7618 1 calc R U P C 1
C128 C -0.2164(6) 0.1985(5) -0.0293(3) 0.077(4) Uani 0.7618 1 d . . P C 1
H140 H -0.236804 0.169474 -0.041020 0.115 Uiso 0.7618 1 calc R U P C 1
H141 H -0.185522 0.221706 -0.043883 0.115 Uiso 0.7618 1 calc R U P C 1
H142 H -0.274694 0.213457 -0.019404 0.115 Uiso 0.7618 1 calc R U P C 1
C129 C 0.1901(5) 0.2177(3) -0.05839(18) 0.062(2) Uani 1 1 d . . . . .
H143 H 0.171404 0.251237 -0.051607 0.074 Uiso 1 1 calc R U . . .
C130 C 0.1956(7) 0.2168(4) -0.09541(19) 0.098(3) Uani 1 1 d . . . . .
H144 H 0.196462 0.183051 -0.102796 0.148 Uiso 1 1 calc R U . . .
H145 H 0.256278 0.233256 -0.102418 0.148 Uiso 1 1 calc R U . . .
H146 H 0.137527 0.233462 -0.104203 0.148 Uiso 1 1 calc R U . . .
C131 C 0.2904(5) 0.2062(4) -0.0448(2) 0.078(3) Uani 1 1 d . . . . .
H147 H 0.286249 0.205562 -0.021636 0.116 Uiso 1 1 calc R U . . .
H148 H 0.338145 0.231102 -0.051385 0.116 Uiso 1 1 calc R U . . .
H149 H 0.312453 0.174402 -0.052512 0.116 Uiso 1 1 calc R U . . .
C132 C -0.0812(6) 0.3642(3) -0.07085(15) 0.0479(19) Uani 1 1 d . . . . .
C133 C -0.0105(6) 0.3926(3) -0.08823(17) 0.057(2) Uani 1 1 d . . . . .
C134 C -0.0495(7) 0.4239(3) -0.11160(19) 0.069(3) Uani 1 1 d . . . . .
H150 H -0.005513 0.443477 -0.123724 0.082 Uiso 1 1 calc R U . . .
C135 C -0.1515(7) 0.4266(3) -0.11719(18) 0.066(2) Uani 1 1 d . . . . .
H151 H -0.175847 0.447315 -0.133393 0.079 Uiso 1 1 calc R U . . .
C136 C -0.2177(6) 0.3994(3) -0.09946(16) 0.058(2) Uani 1 1 d . . . . .
H152 H -0.287038 0.402801 -0.102994 0.070 Uiso 1 1 calc R U . . .
C137 C -0.1835(5) 0.3669(3) -0.07630(16) 0.0448(18) Uani 1 1 d . . . . .
C138 C 0.0992(6) 0.3849(3) -0.0833(2) 0.064(2) Uani 1 1 d . . . . .
H153 H 0.113664 0.379712 -0.060276 0.06(4) Uiso 0.5843 1 calc R . P D 1
H154 H 0.107925 0.359281 -0.066694 0.02(4) Uiso 0.4157 1 calc R . P E 2
C139 C 0.1395(11) 0.3415(6) -0.1031(4) 0.067(5) Uani 0.5843 1 d . . P F 1
H155 H 0.104392 0.311751 -0.097101 0.100 Uiso 0.5843 1 calc R U P F 1
H156 H 0.210767 0.337515 -0.099082 0.100 Uiso 0.5843 1 calc R U P F 1
H157 H 0.128861 0.347966 -0.125691 0.100 Uiso 0.5843 1 calc R U P F 1
C140 C 0.1643(10) 0.4290(6) -0.0967(5) 0.092(6) Uani 0.5843 1 d . . P F 1
H158 H 0.136197 0.440141 -0.116885 0.138 Uiso 0.5843 1 calc R U P F 1
H159 H 0.232832 0.418142 -0.100111 0.138 Uiso 0.5843 1 calc R U P F 1
H160 H 0.163788 0.455830 -0.081471 0.138 Uiso 0.5843 1 calc R U P F 1
C141 C -0.2558(5) 0.3348(3) -0.05853(16) 0.0469(19) Uani 1 1 d . . . . .
H161 H -0.217882 0.315257 -0.042651 0.056 Uiso 1 1 calc R U . . .
C142 C -0.3079(6) 0.3000(3) -0.08125(17) 0.063(2) Uani 1 1 d . . . . .
H162 H -0.352925 0.278846 -0.069298 0.095 Uiso 1 1 calc R U . . .
H163 H -0.258171 0.280092 -0.092172 0.095 Uiso 1 1 calc R U . . .
H164 H -0.345974 0.318599 -0.096847 0.095 Uiso 1 1 calc R U . . .
C143 C -0.3326(6) 0.3658(3) -0.0409(2) 0.080(3) Uani 1 1 d . . . . .
H165 H -0.298295 0.390520 -0.028259 0.120 Uiso 1 1 calc R U . . .
H166 H -0.372038 0.345001 -0.026834 0.120 Uiso 1 1 calc R U . . .
H167 H -0.376545 0.381664 -0.056199 0.120 Uiso 1 1 calc R U . . .
C144 C -0.115(3) 0.1754(16) 0.0411(8) 0.084(12) Uiso 0.2382 1 d . . P C 2
H168 H -0.053112 0.191462 0.046995 0.125 Uiso 0.2382 1 calc R U P C 2
H169 H -0.170429 0.189889 0.053040 0.125 Uiso 0.2382 1 calc R U P C 2
H170 H -0.111004 0.140739 0.046004 0.125 Uiso 0.2382 1 calc R U P C 2
C145 C -0.225(4) 0.156(2) 0.0038(14) 0.12(2) Uiso 0.2382 1 d . . P C 2
H171 H -0.272759 0.176923 0.014975 0.175 Uiso 0.2382 1 calc R U P C 2
H172 H -0.253364 0.145306 -0.016213 0.175 Uiso 0.2382 1 calc R U P C 2
H173 H -0.207737 0.128383 0.016996 0.175 Uiso 0.2382 1 calc R U P C 2
C146 C 0.147(3) 0.3675(15) -0.1129(9) 0.159(18) Uiso 0.4157 1 d . . P F 2
H174 H 0.116060 0.336676 -0.119340 0.238 Uiso 0.4157 1 calc R U P F 2
H175 H 0.136943 0.391631 -0.129680 0.238 Uiso 0.4157 1 calc R U P F 2
H176 H 0.217737 0.362584 -0.109337 0.238 Uiso 0.4157 1 calc R U P F 2
C147 C 0.136(2) 0.4293(11) -0.0710(6) 0.111(10) Uiso 0.4157 1 d . . P F 2
H177 H 0.099727 0.437486 -0.051502 0.166 Uiso 0.4157 1 calc R U P F 2
H178 H 0.206701 0.426122 -0.066280 0.166 Uiso 0.4157 1 calc R U P F 2
H179 H 0.125906 0.455170 -0.086624 0.166 Uiso 0.4157 1 calc R U P F 2


_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
O1 S1 1.616(7) . ?
S1 C1 1.799(8) . ?
C1 C2 1.517(11) . ?
C2 N1 1.497(8) . ?
C2 C3 1.542(12) . ?
C3 O2 1.193(11) . ?
C3 O3 1.369(11) . ?
O3 C4 1.474(9) . ?
N1 C5 1.323(8) . ?
C5 O4 1.253(7) . ?
C5 C6 1.508(9) . ?
C6 C7 1.405(10) . ?
C6 C11 1.406(10) . ?
C7 C8 1.355(9) . ?
C7 C12 1.482(9) . ?
C8 C9 1.416(10) . ?
C9 C10 1.434(11) . ?
C10 C11 1.360(9) . ?
C11 C78 1.488(9) . ?
C12 C13 1.397(8) . ?
C12 C17 1.405(9) . ?
C13 C14 1.378(9) . ?
C14 C15 1.394(9) . ?
C14 C18 1.482(9) . ?
C15 C16 1.392(8) . ?
C16 C17 1.414(9) . ?
C16 C48 1.498(9) . ?
C18 C19 1.388(9) . ?
C18 C23 1.445(9) . ?
C19 C20 1.375(9) . ?
C20 C21 1.430(10) . ?
C20 C24 1.496(9) . ?
C21 C22 1.384(9) . ?
C22 C23 1.375(8) . ?
C22 C36 1.515(9) . ?
C24 C29 1.404(10) . ?
C24 C25 1.419(10) . ?
C25 C26 1.345(10) . ?
C25 C30 1.458(10) . ?
C26 C27 1.450(12) . ?
C27 C28 1.404(11) . ?
C28 C29 1.418(10) . ?
C29 C33 1.533(10) . ?
C30 C32 1.521(11) . ?
C30 C31 1.540(12) . ?
C33 C34 1.503(10) . ?
C33 C35 1.551(10) . ?
C36 C37 1.357(9) . ?
C36 C41 1.424(10) . ?
C37 C38 1.440(10) . ?
C37 C42 1.530(10) . ?
C38 C39 1.421(10) . ?
C39 C40 1.323(10) . ?
C40 C41 1.431(10) . ?
C41 C45 1.511(10) . ?
C42 C44 1.507(10) . ?
C42 C43 1.509(10) . ?
C45 C46 1.509(10) . ?
C45 C47 1.570(10) . ?
C48 C49 1.358(9) . ?
C48 C53 1.388(9) . ?
C49 C50 1.418(9) . ?
C50 C51 1.401(9) . ?
C50 C54 1.484(10) . ?
C51 C52 1.393(10) . ?
C52 C53 1.430(9) . ?
C52 C66 1.488(10) . ?
C54 C59 1.379(11) . ?
C54 C55 1.412(11) . ?
C55 C56 1.377(10) . ?
C55 C60 1.557(11) . ?
C56 C57 1.383(11) . ?
C57 C58 1.386(12) . ?
C58 C59 1.411(12) . ?
C59 C63 1.569(12) . ?
C60 C61 1.488(10) . ?
C60 C62 1.550(12) . ?
C63 C65 1.507(10) . ?
C63 C64 1.575(12) . ?
C66 C71 1.426(10) . ?
C66 C67 1.427(10) . ?
C67 C68 1.401(10) . ?
C67 C72 1.528(11) . ?
C68 C69 1.400(12) . ?
C69 C70 1.389(11) . ?
C70 C71 1.383(10) . ?
C71 C75 1.563(11) . ?
C72 C73 1.528(11) . ?
C72 C74 1.571(13) . ?
C75 C77 1.518(11) . ?
C75 C76 1.556(14) . ?
C78 C83 1.388(9) . ?
C78 C79 1.424(9) . ?
C79 C80 1.394(9) . ?
C80 C81 1.385(8) . ?
C80 C84 1.510(8) . ?
C81 C82 1.417(8) . ?
C82 C83 1.399(9) . ?
C82 C114 1.498(8) . ?
C84 C89 1.381(9) . ?
C84 C85 1.410(9) . ?
C85 C86 1.381(9) . ?
C86 C87 1.355(9) . ?
C86 C90 1.516(9) . ?
C87 C88 1.385(9) . ?
C88 C89 1.435(10) . ?
C88 C102 1.525(10) . ?
C90 C91 1.405(10) . ?
C90 C95 1.419(10) . ?
C91 C92 1.382(9) . ?
C91 C96 1.523(11) . ?
C92 C93 1.400(11) . ?
C93 C94 1.360(11) . ?
C94 C95 1.376(10) . ?
C95 C99 1.544(11) . ?
C96 C97 1.520(10) . ?
C96 C98 1.558(14) . ?
C99 C100 1.512(12) . ?
C99 C101 1.542(10) . ?
C102 C103 1.365(11) . ?
C102 C107 1.416(12) . ?
C103 C104 1.398(12) . ?
C103 C108 1.512(13) . ?
C104 C105 1.401(14) . ?
C105 C106 1.386(13) . ?
C106 C107 1.396(11) . ?
C107 C111 1.549(12) . ?
C108 C109 1.507(11) . ?
C108 C110 1.631(12) . ?
C111 C113 1.519(11) . ?
C111 C112 1.532(13) . ?
C114 C115 1.411(9) . ?
C114 C119 1.423(9) . ?
C115 C116 1.389(9) . ?
C116 C117 1.431(9) . ?
C116 C120 1.505(10) . ?
C117 C118 1.410(10) . ?
C118 C119 1.371(9) . ?
C118 C132 1.509(9) . ?
C120 C121 1.405(10) . ?
C120 C125 1.409(10) . ?
C121 C122 1.396(10) . ?
C121 C126 1.527(10) . ?
C122 C123 1.352(10) . ?
C123 C124 1.379(11) . ?
C124 C125 1.439(11) . ?
C125 C129 1.489(10) . ?
C126 C145 1.41(6) . ?
C126 C127 1.496(15) . ?
C126 C128 1.604(13) . ?
C126 C144 1.88(3) . ?
C129 C131 1.501(9) . ?
C129 C130 1.565(10) . ?
C132 C137 1.397(9) . ?
C132 C133 1.434(9) . ?
C133 C134 1.411(10) . ?
C133 C138 1.507(10) . ?
C134 C135 1.396(11) . ?
C135 C136 1.383(10) . ?
C136 C137 1.404(10) . ?
C137 C141 1.515(9) . ?
C138 C147 1.42(3) . ?
C138 C146 1.48(4) . ?
C138 C139 1.557(17) . ?
C138 C140 1.604(16) . ?
C141 C142 1.527(9) . ?
C141 C143 1.534(10) . ?

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
O1 S1 C1 99.5(4) . . ?
C2 C1 S1 114.5(5) . . ?
N1 C2 C1 110.3(7) . . ?
N1 C2 C3 108.4(7) . . ?
C1 C2 C3 116.6(7) . . ?
O2 C3 O3 126.8(9) . . ?
O2 C3 C2 124.1(10) . . ?
O3 C3 C2 109.0(9) . . ?
C3 O3 C4 114.3(7) . . ?
C5 N1 C2 122.6(6) . . ?
O4 C5 N1 124.4(7) . . ?
O4 C5 C6 118.3(7) . . ?
N1 C5 C6 117.3(6) . . ?
C7 C6 C11 120.0(6) . . ?
C7 C6 C5 118.2(7) . . ?
C11 C6 C5 121.7(7) . . ?
C8 C7 C6 118.6(7) . . ?
C8 C7 C12 119.8(7) . . ?
C6 C7 C12 121.6(6) . . ?
C7 C8 C9 123.7(8) . . ?
C8 C9 C10 115.9(7) . . ?
C11 C10 C9 121.1(8) . . ?
C10 C11 C6 120.4(7) . . ?
C10 C11 C78 118.2(7) . . ?
C6 C11 C78 121.2(6) . . ?
C13 C12 C17 119.0(7) . . ?
C13 C12 C7 123.9(6) . . ?
C17 C12 C7 117.0(6) . . ?
C14 C13 C12 120.6(6) . . ?
C13 C14 C15 120.6(6) . . ?
C13 C14 C18 119.6(6) . . ?
C15 C14 C18 119.5(7) . . ?
C16 C15 C14 120.4(7) . . ?
C15 C16 C17 118.8(6) . . ?
C15 C16 C48 120.6(7) . . ?
C17 C16 C48 120.5(6) . . ?
C12 C17 C16 120.3(6) . . ?
C19 C18 C23 117.5(6) . . ?
C19 C18 C14 122.1(7) . . ?
C23 C18 C14 120.1(6) . . ?
C20 C19 C18 122.5(7) . . ?
C19 C20 C21 118.9(7) . . ?
C19 C20 C24 120.4(7) . . ?
C21 C20 C24 120.6(6) . . ?
C22 C21 C20 120.0(6) . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 C36 119.3(6) . . ?
C21 C22 C36 120.3(6) . . ?
C22 C23 C18 120.6(7) . . ?
C29 C24 C25 121.7(7) . . ?
C29 C24 C20 118.0(7) . . ?
C25 C24 C20 120.3(6) . . ?
C26 C25 C24 119.4(7) . . ?
C26 C25 C30 119.9(8) . . ?
C24 C25 C30 120.7(7) . . ?
C25 C26 C27 121.1(8) . . ?
C28 C27 C26 119.2(8) . . ?
C27 C28 C29 119.9(7) . . ?
C24 C29 C28 118.7(7) . . ?
C24 C29 C33 122.8(7) . . ?
C28 C29 C33 118.5(7) . . ?
C25 C30 C32 111.5(7) . . ?
C25 C30 C31 111.1(8) . . ?
C32 C30 C31 109.6(8) . . ?
C34 C33 C29 110.7(7) . . ?
C34 C33 C35 111.1(7) . . ?
C29 C33 C35 111.8(6) . . ?
C37 C36 C41 121.3(7) . . ?
C37 C36 C22 119.1(7) . . ?
C41 C36 C22 119.6(7) . . ?
C36 C37 C38 119.4(7) . . ?
C36 C37 C42 123.0(7) . . ?
C38 C37 C42 117.5(7) . . ?
C39 C38 C37 118.4(7) . . ?
C40 C39 C38 121.9(8) . . ?
C39 C40 C41 120.7(8) . . ?
C36 C41 C40 118.2(7) . . ?
C36 C41 C45 118.9(7) . . ?
C40 C41 C45 122.7(7) . . ?
C44 C42 C43 110.3(7) . . ?
C44 C42 C37 111.8(7) . . ?
C43 C42 C37 112.3(7) . . ?
C46 C45 C41 111.9(7) . . ?
C46 C45 C47 110.6(7) . . ?
C41 C45 C47 110.2(7) . . ?
C49 C48 C53 121.3(6) . . ?
C49 C48 C16 120.5(7) . . ?
C53 C48 C16 118.0(7) . . ?
C48 C49 C50 121.0(6) . . ?
C51 C50 C49 117.9(7) . . ?
C51 C50 C54 120.5(7) . . ?
C49 C50 C54 121.5(6) . . ?
C52 C51 C50 121.7(7) . . ?
C51 C52 C53 118.4(7) . . ?
C51 C52 C66 124.1(7) . . ?
C53 C52 C66 117.4(7) . . ?
C48 C53 C52 119.4(7) . . ?
C59 C54 C55 118.6(8) . . ?
C59 C54 C50 121.4(8) . . ?
C55 C54 C50 119.8(8) . . ?
C56 C55 C54 120.3(8) . . ?
C56 C55 C60 118.8(9) . . ?
C54 C55 C60 120.9(8) . . ?
C55 C56 C57 120.1(9) . . ?
C56 C57 C58 121.4(9) . . ?
C57 C58 C59 117.9(9) . . ?
C54 C59 C58 121.6(9) . . ?
C54 C59 C63 119.1(9) . . ?
C58 C59 C63 119.3(9) . . ?
C61 C60 C62 111.0(9) . . ?
C61 C60 C55 112.8(7) . . ?
C62 C60 C55 111.2(7) . . ?
C65 C63 C59 110.8(8) . . ?
C65 C63 C64 108.0(8) . . ?
C59 C63 C64 108.9(8) . . ?
C71 C66 C67 119.3(7) . . ?
C71 C66 C52 118.9(7) . . ?
C67 C66 C52 121.4(7) . . ?
C68 C67 C66 119.5(8) . . ?
C68 C67 C72 120.2(8) . . ?
C66 C67 C72 120.2(7) . . ?
C69 C68 C67 119.9(9) . . ?
C70 C69 C68 120.6(8) . . ?
C71 C70 C69 121.0(8) . . ?
C70 C71 C66 119.6(8) . . ?
C70 C71 C75 120.6(8) . . ?
C66 C71 C75 119.5(7) . . ?
C73 C72 C67 112.8(8) . . ?
C73 C72 C74 111.5(9) . . ?
C67 C72 C74 110.5(7) . . ?
C77 C75 C76 108.7(8) . . ?
C77 C75 C71 111.3(8) . . ?
C76 C75 C71 111.0(8) . . ?
C83 C78 C79 120.6(7) . . ?
C83 C78 C11 123.2(6) . . ?
C79 C78 C11 116.2(6) . . ?
C80 C79 C78 119.1(6) . . ?
C81 C80 C79 121.4(6) . . ?
C81 C80 C84 120.0(6) . . ?
C79 C80 C84 118.7(6) . . ?
C80 C81 C82 118.4(6) . . ?
C83 C82 C81 121.6(6) . . ?
C83 C82 C114 118.9(6) . . ?
C81 C82 C114 119.3(6) . . ?
C78 C83 C82 118.8(6) . . ?
C89 C84 C85 118.6(6) . . ?
C89 C84 C80 121.9(6) . . ?
C85 C84 C80 119.4(6) . . ?
C86 C85 C84 120.0(7) . . ?
C87 C86 C85 121.5(7) . . ?
C87 C86 C90 121.7(6) . . ?
C85 C86 C90 116.5(7) . . ?
C86 C87 C88 120.7(7) . . ?
C87 C88 C89 118.6(7) . . ?
C87 C88 C102 125.1(7) . . ?
C89 C88 C102 116.3(7) . . ?
C84 C89 C88 120.5(6) . . ?
C91 C90 C95 120.1(7) . . ?
C91 C90 C86 120.2(7) . . ?
C95 C90 C86 119.4(7) . . ?
C92 C91 C90 120.0(8) . . ?
C92 C91 C96 120.2(7) . . ?
C90 C91 C96 119.8(7) . . ?
C91 C92 C93 118.8(8) . . ?
C94 C93 C92 121.3(8) . . ?
C93 C94 C95 121.5(8) . . ?
C94 C95 C90 118.2(8) . . ?
C94 C95 C99 121.3(7) . . ?
C90 C95 C99 120.3(7) . . ?
C97 C96 C91 111.6(7) . . ?
C97 C96 C98 109.1(9) . . ?
C91 C96 C98 110.5(8) . . ?
C100 C99 C101 113.9(8) . . ?
C100 C99 C95 109.4(6) . . ?
C101 C99 C95 112.0(7) . . ?
C103 C102 C107 122.3(9) . . ?
C103 C102 C88 119.3(9) . . ?
C107 C102 C88 118.3(8) . . ?
C102 C103 C104 117.9(10) . . ?
C102 C103 C108 120.8(8) . . ?
C104 C103 C108 121.2(9) . . ?
C103 C104 C105 121.5(10) . . ?
C106 C105 C104 119.6(10) . . ?
C105 C106 C107 120.0(10) . . ?
C106 C107 C102 118.7(9) . . ?
C106 C107 C111 118.5(10) . . ?
C102 C107 C111 122.8(8) . . ?
C109 C108 C103 111.4(8) . . ?
C109 C108 C110 108.4(8) . . ?
C103 C108 C110 111.9(9) . . ?
C113 C111 C112 115.5(10) . . ?
C113 C111 C107 109.3(8) . . ?
C112 C111 C107 111.7(8) . . ?
C115 C114 C119 119.4(6) . . ?
C115 C114 C82 120.8(6) . . ?
C119 C114 C82 119.8(7) . . ?
C116 C115 C114 122.4(7) . . ?
C115 C116 C117 117.2(7) . . ?
C115 C116 C120 121.3(6) . . ?
C117 C116 C120 121.6(6) . . ?
C118 C117 C116 120.4(6) . . ?
C119 C118 C117 121.7(6) . . ?
C119 C118 C132 119.5(7) . . ?
C117 C118 C132 118.7(6) . . ?
C118 C119 C114 118.9(7) . . ?
C121 C120 C125 122.4(7) . . ?
C121 C120 C116 119.4(7) . . ?
C125 C120 C116 118.1(7) . . ?
C122 C121 C120 118.5(7) . . ?
C122 C121 C126 121.2(8) . . ?
C120 C121 C126 120.3(7) . . ?
C123 C122 C121 121.0(8) . . ?
C122 C123 C124 121.3(8) . . ?
C123 C124 C125 121.1(8) . . ?
C120 C125 C124 115.5(8) . . ?
C120 C125 C129 123.7(8) . . ?
C124 C125 C129 120.5(8) . . ?
C145 C126 C121 126(3) . . ?
C127 C126 C121 113.8(9) . . ?
C127 C126 C128 111.8(9) . . ?
C121 C126 C128 107.0(7) . . ?
C145 C126 C144 84(3) . . ?
C121 C126 C144 106.7(13) . . ?
C125 C129 C131 112.5(7) . . ?
C125 C129 C130 110.0(7) . . ?
C131 C129 C130 109.6(7) . . ?
C137 C132 C133 122.7(7) . . ?
C137 C132 C118 118.6(7) . . ?
C133 C132 C118 118.5(6) . . ?
C134 C133 C132 116.4(7) . . ?
C134 C133 C138 123.2(7) . . ?
C132 C133 C138 120.1(7) . . ?
C135 C134 C133 121.0(8) . . ?
C136 C135 C134 120.9(8) . . ?
C135 C136 C137 120.7(7) . . ?
C132 C137 C136 118.2(7) . . ?
C132 C137 C141 121.4(7) . . ?
C136 C137 C141 120.4(6) . . ?
C147 C138 C146 116(2) . . ?
C147 C138 C133 105.5(14) . . ?
C146 C138 C133 110.4(17) . . ?
C133 C138 C139 112.0(9) . . ?
C133 C138 C140 112.3(9) . . ?
C139 C138 C140 101.5(10) . . ?
C137 C141 C142 110.5(6) . . ?
C137 C141 C143 110.4(7) . . ?
C142 C141 C143 110.3(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
O1 S1 C1 C2 -59.9(7) . . . . ?
S1 C1 C2 N1 -57.7(8) . . . . ?
S1 C1 C2 C3 178.2(6) . . . . ?
N1 C2 C3 O2 65.7(12) . . . . ?
C1 C2 C3 O2 -169.2(10) . . . . ?
N1 C2 C3 O3 -118.2(7) . . . . ?
C1 C2 C3 O3 6.8(11) . . . . ?
O2 C3 O3 C4 -8.6(14) . . . . ?
C2 C3 O3 C4 175.5(7) . . . . ?
C1 C2 N1 C5 -89.8(9) . . . . ?
C3 C2 N1 C5 38.9(11) . . . . ?
C2 N1 C5 O4 -6.8(12) . . . . ?
C2 N1 C5 C6 170.4(7) . . . . ?
O4 C5 C6 C7 90.6(9) . . . . ?
N1 C5 C6 C7 -86.8(9) . . . . ?
O4 C5 C6 C11 -93.1(9) . . . . ?
N1 C5 C6 C11 89.5(9) . . . . ?
C11 C6 C7 C8 6.1(10) . . . . ?
C5 C6 C7 C8 -177.5(7) . . . . ?
C11 C6 C7 C12 -171.7(6) . . . . ?
C5 C6 C7 C12 4.6(10) . . . . ?
C6 C7 C8 C9 -1.6(11) . . . . ?
C12 C7 C8 C9 176.3(7) . . . . ?
C7 C8 C9 C10 -3.1(11) . . . . ?
C8 C9 C10 C11 3.5(11) . . . . ?
C9 C10 C11 C6 0.8(11) . . . . ?
C9 C10 C11 C78 -174.0(6) . . . . ?
C7 C6 C11 C10 -5.7(10) . . . . ?
C5 C6 C11 C10 178.0(7) . . . . ?
C7 C6 C11 C78 168.9(6) . . . . ?
C5 C6 C11 C78 -7.4(10) . . . . ?
C8 C7 C12 C13 123.9(8) . . . . ?
C6 C7 C12 C13 -58.3(10) . . . . ?
C8 C7 C12 C17 -52.6(10) . . . . ?
C6 C7 C12 C17 125.2(7) . . . . ?
C17 C12 C13 C14 -3.2(10) . . . . ?
C7 C12 C13 C14 -179.6(7) . . . . ?
C12 C13 C14 C15 0.7(10) . . . . ?
C12 C13 C14 C18 175.0(6) . . . . ?
C13 C14 C15 C16 -1.1(11) . . . . ?
C18 C14 C15 C16 -175.4(6) . . . . ?
C14 C15 C16 C17 3.8(10) . . . . ?
C14 C15 C16 C48 179.4(7) . . . . ?
C13 C12 C17 C16 5.9(10) . . . . ?
C7 C12 C17 C16 -177.4(6) . . . . ?
C15 C16 C17 C12 -6.3(10) . . . . ?
C48 C16 C17 C12 178.1(6) . . . . ?
C13 C14 C18 C19 42.3(10) . . . . ?
C15 C14 C18 C19 -143.3(7) . . . . ?
C13 C14 C18 C23 -131.4(7) . . . . ?
C15 C14 C18 C23 42.9(10) . . . . ?
C23 C18 C19 C20 -0.8(11) . . . . ?
C14 C18 C19 C20 -174.7(7) . . . . ?
C18 C19 C20 C21 2.5(11) . . . . ?
C18 C19 C20 C24 179.6(6) . . . . ?
C19 C20 C21 C22 -2.9(11) . . . . ?
C24 C20 C21 C22 -180.0(6) . . . . ?
C20 C21 C22 C23 1.4(11) . . . . ?
C20 C21 C22 C36 -179.5(7) . . . . ?
C21 C22 C23 C18 0.4(11) . . . . ?
C36 C22 C23 C18 -178.7(7) . . . . ?
C19 C18 C23 C22 -0.8(11) . . . . ?
C14 C18 C23 C22 173.3(7) . . . . ?
C19 C20 C24 C29 101.5(8) . . . . ?
C21 C20 C24 C29 -81.5(9) . . . . ?
C19 C20 C24 C25 -77.6(9) . . . . ?
C21 C20 C24 C25 99.4(9) . . . . ?
C29 C24 C25 C26 0.4(12) . . . . ?
C20 C24 C25 C26 179.4(7) . . . . ?
C29 C24 C25 C30 -178.5(8) . . . . ?
C20 C24 C25 C30 0.5(12) . . . . ?
C24 C25 C26 C27 -0.6(13) . . . . ?
C30 C25 C26 C27 178.3(9) . . . . ?
C25 C26 C27 C28 1.4(14) . . . . ?
C26 C27 C28 C29 -2.0(13) . . . . ?
C25 C24 C29 C28 -0.9(11) . . . . ?
C20 C24 C29 C28 -180.0(7) . . . . ?
C25 C24 C29 C33 179.6(7) . . . . ?
C20 C24 C29 C33 0.5(11) . . . . ?
C27 C28 C29 C24 1.8(12) . . . . ?
C27 C28 C29 C33 -178.8(8) . . . . ?
C26 C25 C30 C32 44.1(13) . . . . ?
C24 C25 C30 C32 -137.0(9) . . . . ?
C26 C25 C30 C31 -78.5(10) . . . . ?
C24 C25 C30 C31 100.4(10) . . . . ?
C24 C29 C33 C34 -115.7(8) . . . . ?
C28 C29 C33 C34 64.9(9) . . . . ?
C24 C29 C33 C35 119.9(8) . . . . ?
C28 C29 C33 C35 -59.6(10) . . . . ?
C23 C22 C36 C37 96.6(8) . . . . ?
C21 C22 C36 C37 -82.5(9) . . . . ?
C23 C22 C36 C41 -82.0(9) . . . . ?
C21 C22 C36 C41 98.9(8) . . . . ?
C41 C36 C37 C38 -4.0(11) . . . . ?
C22 C36 C37 C38 177.5(6) . . . . ?
C41 C36 C37 C42 177.5(7) . . . . ?
C22 C36 C37 C42 -1.1(10) . . . . ?
C36 C37 C38 C39 1.8(11) . . . . ?
C42 C37 C38 C39 -179.6(6) . . . . ?
C37 C38 C39 C40 0.3(12) . . . . ?
C38 C39 C40 C41 -0.1(12) . . . . ?
C37 C36 C41 C40 4.1(11) . . . . ?
C22 C36 C41 C40 -177.3(6) . . . . ?
C37 C36 C41 C45 179.9(7) . . . . ?
C22 C36 C41 C45 -1.6(10) . . . . ?
C39 C40 C41 C36 -2.0(11) . . . . ?
C39 C40 C41 C45 -177.6(7) . . . . ?
C36 C37 C42 C44 -128.1(8) . . . . ?
C38 C37 C42 C44 53.4(9) . . . . ?
C36 C37 C42 C43 107.3(9) . . . . ?
C38 C37 C42 C43 -71.3(9) . . . . ?
C36 C41 C45 C46 -83.8(9) . . . . ?
C40 C41 C45 C46 91.7(9) . . . . ?
C36 C41 C45 C47 152.6(7) . . . . ?
C40 C41 C45 C47 -31.9(10) . . . . ?
C15 C16 C48 C49 41.3(10) . . . . ?
C17 C16 C48 C49 -143.2(7) . . . . ?
C15 C16 C48 C53 -143.7(7) . . . . ?
C17 C16 C48 C53 31.8(10) . . . . ?
C53 C48 C49 C50 5.3(11) . . . . ?
C16 C48 C49 C50 -179.8(7) . . . . ?
C48 C49 C50 C51 -4.6(11) . . . . ?
C48 C49 C50 C54 179.1(7) . . . . ?
C49 C50 C51 C52 3.5(12) . . . . ?
C54 C50 C51 C52 179.9(7) . . . . ?
C50 C51 C52 C53 -3.0(12) . . . . ?
C50 C51 C52 C66 179.0(7) . . . . ?
C49 C48 C53 C52 -4.8(11) . . . . ?
C16 C48 C53 C52 -179.7(6) . . . . ?
C51 C52 C53 C48 3.5(11) . . . . ?
C66 C52 C53 C48 -178.3(7) . . . . ?
C51 C50 C54 C59 -91.5(9) . . . . ?
C49 C50 C54 C59 84.8(9) . . . . ?
C51 C50 C54 C55 92.9(9) . . . . ?
C49 C50 C54 C55 -90.8(9) . . . . ?
C59 C54 C55 C56 1.1(11) . . . . ?
C50 C54 C55 C56 176.8(6) . . . . ?
C59 C54 C55 C60 -179.5(6) . . . . ?
C50 C54 C55 C60 -3.7(10) . . . . ?
C54 C55 C56 C57 -1.0(11) . . . . ?
C60 C55 C56 C57 179.5(7) . . . . ?
C55 C56 C57 C58 0.3(12) . . . . ?
C56 C57 C58 C59 0.4(12) . . . . ?
C55 C54 C59 C58 -0.4(11) . . . . ?
C50 C54 C59 C58 -176.0(7) . . . . ?
C55 C54 C59 C63 -179.5(6) . . . . ?
C50 C54 C59 C63 4.8(11) . . . . ?
C57 C58 C59 C54 -0.3(12) . . . . ?
C57 C58 C59 C63 178.8(7) . . . . ?
C56 C55 C60 C61 -59.8(10) . . . . ?
C54 C55 C60 C61 120.7(9) . . . . ?
C56 C55 C60 C62 65.6(10) . . . . ?
C54 C55 C60 C62 -113.9(9) . . . . ?
C54 C59 C63 C65 121.2(9) . . . . ?
C58 C59 C63 C65 -58.0(11) . . . . ?
C54 C59 C63 C64 -120.2(8) . . . . ?
C58 C59 C63 C64 60.7(10) . . . . ?
C51 C52 C66 C71 95.5(10) . . . . ?
C53 C52 C66 C71 -82.5(9) . . . . ?
C51 C52 C66 C67 -91.7(9) . . . . ?
C53 C52 C66 C67 90.3(10) . . . . ?
C71 C66 C67 C68 -2.8(12) . . . . ?
C52 C66 C67 C68 -175.6(7) . . . . ?
C71 C66 C67 C72 179.5(8) . . . . ?
C52 C66 C67 C72 6.7(12) . . . . ?
C66 C67 C68 C69 2.8(13) . . . . ?
C72 C67 C68 C69 -179.5(8) . . . . ?
C67 C68 C69 C70 -2.0(14) . . . . ?
C68 C69 C70 C71 1.2(14) . . . . ?
C69 C70 C71 C66 -1.3(13) . . . . ?
C69 C70 C71 C75 -175.3(8) . . . . ?
C67 C66 C71 C70 2.1(12) . . . . ?
C52 C66 C71 C70 175.0(7) . . . . ?
C67 C66 C71 C75 176.1(7) . . . . ?
C52 C66 C71 C75 -10.9(12) . . . . ?
C68 C67 C72 C73 42.6(11) . . . . ?
C66 C67 C72 C73 -139.7(8) . . . . ?
C68 C67 C72 C74 -82.9(11) . . . . ?
C66 C67 C72 C74 94.8(10) . . . . ?
C70 C71 C75 C77 88.2(10) . . . . ?
C66 C71 C75 C77 -85.8(9) . . . . ?
C70 C71 C75 C76 -32.9(12) . . . . ?
C66 C71 C75 C76 153.0(8) . . . . ?
C10 C11 C78 C83 -123.8(8) . . . . ?
C6 C11 C78 C83 61.5(10) . . . . ?
C10 C11 C78 C79 53.5(9) . . . . ?
C6 C11 C78 C79 -121.3(7) . . . . ?
C83 C78 C79 C80 -2.6(10) . . . . ?
C11 C78 C79 C80 -179.9(6) . . . . ?
C78 C79 C80 C81 2.0(10) . . . . ?
C78 C79 C80 C84 -177.2(6) . . . . ?
C79 C80 C81 C82 0.8(9) . . . . ?
C84 C80 C81 C82 179.9(6) . . . . ?
C80 C81 C82 C83 -3.0(10) . . . . ?
C80 C81 C82 C114 171.3(6) . . . . ?
C79 C78 C83 C82 0.4(10) . . . . ?
C11 C78 C83 C82 177.5(6) . . . . ?
C81 C82 C83 C78 2.5(10) . . . . ?
C114 C82 C83 C78 -171.9(6) . . . . ?
C81 C80 C84 C89 -39.2(10) . . . . ?
C79 C80 C84 C89 140.0(7) . . . . ?
C81 C80 C84 C85 144.0(7) . . . . ?
C79 C80 C84 C85 -36.8(9) . . . . ?
C89 C84 C85 C86 3.2(11) . . . . ?
C80 C84 C85 C86 -180.0(7) . . . . ?
C84 C85 C86 C87 -4.6(12) . . . . ?
C84 C85 C86 C90 -179.3(7) . . . . ?
C85 C86 C87 C88 3.6(12) . . . . ?
C90 C86 C87 C88 178.0(7) . . . . ?
C86 C87 C88 C89 -1.3(12) . . . . ?
C86 C87 C88 C102 178.5(8) . . . . ?
C85 C84 C89 C88 -0.9(11) . . . . ?
C80 C84 C89 C88 -177.7(7) . . . . ?
C87 C88 C89 C84 -0.1(12) . . . . ?
C102 C88 C89 C84 -179.8(8) . . . . ?
C87 C86 C90 C91 -86.9(10) . . . . ?
C85 C86 C90 C91 87.7(9) . . . . ?
C87 C86 C90 C95 99.8(9) . . . . ?
C85 C86 C90 C95 -85.6(9) . . . . ?
C95 C90 C91 C92 -1.4(12) . . . . ?
C86 C90 C91 C92 -174.7(7) . . . . ?
C95 C90 C91 C96 -179.9(7) . . . . ?
C86 C90 C91 C96 6.8(11) . . . . ?
C90 C91 C92 C93 -0.7(12) . . . . ?
C96 C91 C92 C93 177.8(7) . . . . ?
C91 C92 C93 C94 2.1(13) . . . . ?
C92 C93 C94 C95 -1.4(14) . . . . ?
C93 C94 C95 C90 -0.7(12) . . . . ?
C93 C94 C95 C99 -176.2(8) . . . . ?
C91 C90 C95 C94 2.1(11) . . . . ?
C86 C90 C95 C94 175.5(7) . . . . ?
C91 C90 C95 C99 177.7(7) . . . . ?
C86 C90 C95 C99 -9.0(11) . . . . ?
C92 C91 C96 C97 -58.0(12) . . . . ?
C90 C91 C96 C97 120.5(9) . . . . ?
C92 C91 C96 C98 63.6(10) . . . . ?
C90 C91 C96 C98 -118.0(9) . . . . ?
C94 C95 C99 C100 90.7(10) . . . . ?
C90 C95 C99 C100 -84.7(9) . . . . ?
C94 C95 C99 C101 -36.6(11) . . . . ?
C90 C95 C99 C101 148.0(7) . . . . ?
C87 C88 C102 C103 92.4(10) . . . . ?
C89 C88 C102 C103 -87.9(9) . . . . ?
C87 C88 C102 C107 -85.4(10) . . . . ?
C89 C88 C102 C107 94.3(9) . . . . ?
C107 C102 C103 C104 -0.5(12) . . . . ?
C88 C102 C103 C104 -178.2(7) . . . . ?
C107 C102 C103 C108 176.0(8) . . . . ?
C88 C102 C103 C108 -1.7(12) . . . . ?
C102 C103 C104 C105 -0.4(13) . . . . ?
C108 C103 C104 C105 -176.9(9) . . . . ?
C103 C104 C105 C106 1.8(14) . . . . ?
C104 C105 C106 C107 -2.2(14) . . . . ?
C105 C106 C107 C102 1.2(13) . . . . ?
C105 C106 C107 C111 -178.2(8) . . . . ?
C103 C102 C107 C106 0.1(13) . . . . ?
C88 C102 C107 C106 177.8(7) . . . . ?
C103 C102 C107 C111 179.5(7) . . . . ?
C88 C102 C107 C111 -2.8(12) . . . . ?
C102 C103 C108 C109 -96.5(9) . . . . ?
C104 C103 C108 C109 79.9(11) . . . . ?
C102 C103 C108 C110 141.9(8) . . . . ?
C104 C103 C108 C110 -41.7(11) . . . . ?
C106 C107 C111 C113 69.5(11) . . . . ?
C102 C107 C111 C113 -109.8(10) . . . . ?
C106 C107 C111 C112 -59.6(11) . . . . ?
C102 C107 C111 C112 121.0(10) . . . . ?
C83 C82 C114 C115 141.9(7) . . . . ?
C81 C82 C114 C115 -32.6(10) . . . . ?
C83 C82 C114 C119 -35.4(9) . . . . ?
C81 C82 C114 C119 150.1(6) . . . . ?
C119 C114 C115 C116 0.7(11) . . . . ?
C82 C114 C115 C116 -176.5(6) . . . . ?
C114 C115 C116 C117 -0.1(10) . . . . ?
C114 C115 C116 C120 -179.5(7) . . . . ?
C115 C116 C117 C118 -0.6(10) . . . . ?
C120 C116 C117 C118 178.8(7) . . . . ?
C116 C117 C118 C119 0.7(11) . . . . ?
C116 C117 C118 C132 177.4(6) . . . . ?
C117 C118 C119 C114 -0.1(11) . . . . ?
C132 C118 C119 C114 -176.8(6) . . . . ?
C115 C114 C119 C118 -0.6(10) . . . . ?
C82 C114 C119 C118 176.7(6) . . . . ?
C115 C116 C120 C121 79.3(9) . . . . ?
C117 C116 C120 C121 -100.1(8) . . . . ?
C115 C116 C120 C125 -99.9(8) . . . . ?
C117 C116 C120 C125 80.7(9) . . . . ?
C125 C120 C121 C122 -0.9(11) . . . . ?
C116 C120 C121 C122 -180.0(7) . . . . ?
C125 C120 C121 C126 -179.0(7) . . . . ?
C116 C120 C121 C126 1.9(11) . . . . ?
C120 C121 C122 C123 1.2(12) . . . . ?
C126 C121 C122 C123 179.3(8) . . . . ?
C121 C122 C123 C124 1.9(14) . . . . ?
C122 C123 C124 C125 -5.3(14) . . . . ?
C121 C120 C125 C124 -2.3(11) . . . . ?
C116 C120 C125 C124 176.8(7) . . . . ?
C121 C120 C125 C129 -177.0(7) . . . . ?
C116 C120 C125 C129 2.1(11) . . . . ?
C123 C124 C125 C120 5.4(12) . . . . ?
C123 C124 C125 C129 -179.8(8) . . . . ?
C122 C121 C126 C145 -14(3) . . . . ?
C120 C121 C126 C145 164(3) . . . . ?
C122 C121 C126 C127 27.9(13) . . . . ?
C120 C121 C126 C127 -154.1(10) . . . . ?
C122 C121 C126 C128 -96.1(10) . . . . ?
C120 C121 C126 C128 81.9(9) . . . . ?
C122 C121 C126 C144 80.4(17) . . . . ?
C120 C121 C126 C144 -101.5(16) . . . . ?
C120 C125 C129 C131 121.7(8) . . . . ?
C124 C125 C129 C131 -52.7(10) . . . . ?
C120 C125 C129 C130 -115.7(9) . . . . ?
C124 C125 C129 C130 69.8(10) . . . . ?
C119 C118 C132 C137 -97.9(9) . . . . ?
C117 C118 C132 C137 85.4(9) . . . . ?
C119 C118 C132 C133 78.2(9) . . . . ?
C117 C118 C132 C133 -98.6(9) . . . . ?
C137 C132 C133 C134 -0.2(12) . . . . ?
C118 C132 C133 C134 -176.1(7) . . . . ?
C137 C132 C133 C138 -174.6(7) . . . . ?
C118 C132 C133 C138 9.5(11) . . . . ?
C132 C133 C134 C135 -0.1(12) . . . . ?
C138 C133 C134 C135 174.2(8) . . . . ?
C133 C134 C135 C136 1.5(14) . . . . ?
C134 C135 C136 C137 -2.8(13) . . . . ?
C133 C132 C137 C136 -1.0(11) . . . . ?
C118 C132 C137 C136 174.9(6) . . . . ?
C133 C132 C137 C141 177.2(7) . . . . ?
C118 C132 C137 C141 -6.9(10) . . . . ?
C135 C136 C137 C132 2.5(11) . . . . ?
C135 C136 C137 C141 -175.8(7) . . . . ?
C134 C133 C138 C147 68.9(15) . . . . ?
C132 C133 C138 C147 -117.1(14) . . . . ?
C134 C133 C138 C146 -57(2) . . . . ?
C132 C133 C138 C146 116.8(18) . . . . ?
C134 C133 C138 C139 -91.1(12) . . . . ?
C132 C133 C138 C139 82.9(11) . . . . ?
C134 C133 C138 C140 22.4(14) . . . . ?
C132 C133 C138 C140 -163.6(10) . . . . ?
C132 C137 C141 C142 -115.1(7) . . . . ?
C136 C137 C141 C142 63.1(9) . . . . ?
C132 C137 C141 C143 122.6(7) . . . . ?
C136 C137 C141 C143 -59.2(9) . . . . ?

_refine_diff_density_max         0.238
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.049



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane/dimethoxyethane'
