# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_McT1
_database_code_depnum_ccdc_archive 'CCDC 2063123'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
#mo_2019gu0035_150k_0m
_audit_creation_date             2019-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT026_mo_2019gu0035_150k_0m 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check 
RESPONSE: this is a large, largely light atom structure with some disorder
in the hexyl chains results in relatively weak high angle data despite low T
and long exposure data collection.
;
_vrf_PLAT340_mo_2019gu0035_150k_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0144 Ang.  
RESPONSE: this is a large, largely light atom structure with some disorder
in the hexyl chains results in relatively weak high angle data despite low T
and long exposure data collection.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H120 S10'
_chemical_formula_sum            'C100 H120 S10'
_chemical_formula_weight         1642.55
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0049(19)
_cell_length_b                   14.488(2)
_cell_length_c                   14.624(2)
_cell_angle_alpha                100.332(6)
_cell_angle_beta                 115.884(5)
_cell_angle_gamma                109.458(6)
_cell_volume                     2325.3(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.459
_cell_measurement_theta_min      2.478
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1627 before and 0.0877 after correction. The Ratio of minimum to maximum transmission is 0.7452. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.2284
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17621
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.481
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3477
_reflns_number_total             9268
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9268
_refine_ls_number_restraints     692
_refine_ls_R_factor_all          0.2600
_refine_ls_R_factor_gt           0.1131
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1591P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2627
_refine_ls_wR_factor_ref         0.3332
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C35A-C34A = C35A-C36 = C34A-C33 = C40A-C39 = C41A-C40A = C41A-C42 = C54A-C53A
 = C53A-C52 = C45-C44 = C44-C21 = C46-C45 = C47-C46 = C48-C47 = C49-C48 = C50-
 C31 = C51-C50 = C52-C51 = C53-C52 = C54-C53 = C55-C54 = C32-C3 = C33-C32 = C34-
 C33 = C35-C34 = C36-C35 = C38-C13 = C39-C38 = C40-C39 = C41-C40 = C42-C41 =
 C43-C42 = C37-C36 = C54A-C53 = C55-C54A = C39A-C38 = C40A-C39A = C36-C37
 1.51 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C34A \\sim C35A \\sim C35 \\sim C36 \\sim C37 \\sim C39
\\sim C39A \\sim C40A \\sim C40 \\sim C41 \\sim C41A \\sim C42 \\sim C43 \\sim
C53 \\sim C53A \\sim C52 \\sim C54A \\sim C54 \\sim C55 \\sim C44 \\sim C45
\\sim C46 \\sim C47 \\sim C48 \\sim C49: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H33A(0.5) H33B(0.5) H33C(0.5) H33D(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) H36A(0.5) H36B(0.5) H36C(0.5) H36D(0.5)
 H38A(0.5) H38B(0.5) H38C(0.5) H38D(0.5) C39(0.5) H39A(0.5) H39B(0.5) C40(0.5)
 H40A(0.5) H40B(0.5) C41(0.5) H41A(0.5) H41B(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
 H42D(0.5) H52A(0.5) H52B(0.5) H52C(0.5) H52D(0.5) C53(0.5) H53A(0.5) H53B(0.5)
 C54(0.5) H54A(0.5) H54B(0.5) H55A(0.5) H55B(0.5) H55C(0.5) H55D(0.5) H55E(0.5)
 H55F(0.5) C34A(0.5) H34C(0.5) H34D(0.5) C35A(0.5) H35C(0.5) H35D(0.5)
 C39A(0.5) H39C(0.5) H39D(0.5) C40A(0.5) H40C(0.5) H40D(0.5) C41A(0.5)
 H41C(0.5) H41D(0.5) C53A(0.5) H53C(0.5) H53D(0.5) C54A(0.5) H54C(0.5) H54D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C33(H33C,H33D), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C36(H36C,H36D), C38(H38A,H38B), C38(H38C,H38D),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C42(H42C,H42D),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C52(H52C,H52D),
 C53(H53A,H53B), C54(H54A,H54B), C34A(H34C,H34D), C35A(H35C,H35D), C39A(H39C,
 H39D), C40A(H40C,H40D), C41A(H41C,H41D), C53A(H53C,H53D), C54A(H54C,H54D)
6.b Me refined with riding coordinates:
 C37(H37A,H37B,H37C), C43(H43A,H43B,H43C), C49(H49A,H49B,H49C), C55(H55A,H55B,
 H55C), C55(H55D,H55E,H55F)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C14(H14), C16(H16), C17(H17), C20(H20), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.41058(19) 0.45312(15) 0.32953(15) 0.0560(6) Uani 1 1 d . U . . .
S4 S 0.19656(17) 0.23299(15) 0.23949(14) 0.0488(5) Uani 1 1 d . U . . .
S11 S 0.03195(19) -0.19370(16) 0.02832(15) 0.0610(6) Uani 1 1 d . U . . .
S18 S 0.05875(18) -0.52720(16) -0.18172(15) 0.0583(6) Uani 1 1 d . U . . .
S25 S 0.38211(18) -0.58487(16) -0.29422(14) 0.0550(6) Uani 1 1 d . U . . .
C2 C 0.2962(7) 0.4477(6) 0.3468(5) 0.0460(17) Uani 1 1 d . U . . .
C3 C 0.3134(6) 0.5474(6) 0.3958(5) 0.0452(18) Uani 1 1 d D U . . .
C5 C 0.1961(7) 0.3439(6) 0.3062(5) 0.0505(18) Uani 1 1 d . U . . .
C6 C 0.0931(8) 0.3129(7) 0.3088(6) 0.069(2) Uani 1 1 d . U . . .
H6 H 0.074739 0.362002 0.341105 0.083 Uiso 1 1 calc R . . . .
C7 C 0.0175(8) 0.2031(6) 0.2599(7) 0.070(2) Uani 1 1 d . U . . .
H7 H -0.056272 0.170591 0.255563 0.084 Uiso 1 1 calc R . . . .
C8 C 0.0629(7) 0.1476(6) 0.2186(5) 0.0529(19) Uani 1 1 d . U . . .
C9 C 0.0136(7) 0.0373(7) 0.1649(5) 0.054(2) Uani 1 1 d . U . . .
C10 C -0.0233(7) -0.0547(7) 0.1178(6) 0.059(2) Uani 1 1 d . U . . .
C12 C -0.0594(7) -0.1628(6) 0.0620(5) 0.058(2) Uani 1 1 d . U . . .
C13 C -0.1591(7) -0.2513(6) 0.0314(6) 0.060(2) Uani 1 1 d D U . . .
C14 C -0.1623(8) -0.3446(6) -0.0230(6) 0.062(2) Uani 1 1 d . U . . .
H14 H -0.226251 -0.413648 -0.051664 0.074 Uiso 1 1 calc R . . . .
C15 C -0.0655(7) -0.3252(6) -0.0297(5) 0.059(2) Uani 1 1 d . U . . .
C16 C -0.0340(7) -0.4008(6) -0.0787(5) 0.0528(19) Uani 1 1 d . U . . .
H16 H 0.039704 -0.370838 -0.075027 0.063 Uiso 1 1 calc R . . . .
C17 C -0.0966(7) -0.5033(6) -0.1257(5) 0.0533(19) Uani 1 1 d . U . . .
H17 H -0.168640 -0.533875 -0.126637 0.064 Uiso 1 1 calc R . . . .
C19 C -0.0677(7) -0.5745(6) -0.1763(5) 0.0520(19) Uani 1 1 d . U . . .
C20 C -0.1305(7) -0.6820(6) -0.2255(5) 0.0545(19) Uani 1 1 d . U . . .
H20 H -0.202483 -0.721882 -0.229476 0.065 Uiso 1 1 calc R . . . .
C21 C -0.0781(7) -0.7290(5) -0.2704(5) 0.0494(18) Uani 1 1 d D U . . .
C22 C 0.0251(6) -0.6541(6) -0.2537(5) 0.0483(18) Uani 1 1 d . U . . .
C23 C 0.0999(7) -0.6692(6) -0.2888(6) 0.0531(19) Uani 1 1 d . U . . .
C24 C 0.1613(7) -0.6768(6) -0.3216(6) 0.056(2) Uani 1 1 d . U . . .
C26 C 0.2366(7) -0.6825(6) -0.3606(5) 0.0536(19) Uani 1 1 d . U . . .
C27 C 0.2091(7) -0.7576(6) -0.4535(6) 0.060(2) Uani 1 1 d . U . . .
H27 H 0.133138 -0.818421 -0.501291 0.072 Uiso 1 1 calc R . . . .
C28 C 0.3036(7) -0.7355(6) -0.4703(6) 0.058(2) Uani 1 1 d . U . . .
H28 H 0.297949 -0.780595 -0.530371 0.070 Uiso 1 1 calc R . . . .
C29 C 0.4049(7) -0.6438(6) -0.3932(5) 0.0480(18) Uani 1 1 d . U . . .
C30 C 0.5174(7) -0.5891(6) -0.3849(5) 0.0478(18) Uani 1 1 d . U . . .
C31 C 0.5788(7) -0.6284(5) -0.4162(5) 0.0452(18) Uani 1 1 d D U . . .
C32 C 0.2332(7) 0.5708(6) 0.4292(5) 0.055(2) Uani 1 1 d D U . . .
H32A H 0.148503 0.524539 0.368723 0.067 Uiso 1 1 calc R . . . .
H32B H 0.249711 0.645203 0.440257 0.067 Uiso 1 1 calc R . . . .
C33 C 0.2503(9) 0.5540(8) 0.5336(6) 0.085(3) Uani 1 1 d D U . . .
H33A H 0.328080 0.612286 0.596608 0.102 Uiso 0.5 1 calc R . P A 1
H33B H 0.255569 0.487117 0.529733 0.102 Uiso 0.5 1 calc R . P A 1
H33C H 0.335718 0.575381 0.585660 0.102 Uiso 0.5 1 calc R . P B 2
H33D H 0.202244 0.478350 0.516380 0.102 Uiso 0.5 1 calc R . P B 2
C34 C 0.153(2) 0.5491(19) 0.557(2) 0.157(9) Uani 0.5 1 d D U P C 1
H34A H 0.076676 0.522662 0.486356 0.188 Uiso 0.5 1 calc R . P C 1
H34B H 0.141683 0.497366 0.592189 0.188 Uiso 0.5 1 calc R . P C 1
C35 C 0.180(3) 0.654(2) 0.6305(17) 0.213(11) Uani 0.5 1 d D U P C 1
H35A H 0.246944 0.704309 0.628521 0.256 Uiso 0.5 1 calc R . P C 1
H35B H 0.110130 0.662934 0.583414 0.256 Uiso 0.5 1 calc R . P C 1
C36 C 0.2103(16) 0.7107(13) 0.7438(13) 0.195(7) Uani 1 1 d D U . . .
H36A H 0.139355 0.718211 0.734967 0.234 Uiso 0.5 1 calc R . P C 1
H36B H 0.220048 0.663137 0.784230 0.234 Uiso 0.5 1 calc R . P C 1
H36C H 0.177906 0.679761 0.785461 0.234 Uiso 0.5 1 calc R . P C 2
H36D H 0.146203 0.714677 0.681426 0.234 Uiso 0.5 1 calc R . P C 2
C37 C 0.3169(18) 0.8170(14) 0.8164(16) 0.263(11) Uani 1 1 d D U . . .
H37A H 0.293688 0.865285 0.846812 0.395 Uiso 1 1 calc R . . . .
H37B H 0.379261 0.810412 0.876530 0.395 Uiso 1 1 calc R . . . .
H37C H 0.347818 0.845041 0.773351 0.395 Uiso 1 1 calc R . . . .
C38 C -0.2515(7) -0.2461(7) 0.0553(7) 0.086(3) Uani 1 1 d D U . . .
H38A H -0.218841 -0.232797 0.134270 0.103 Uiso 0.5 1 calc R . P D 1
H38B H -0.261287 -0.183728 0.043936 0.103 Uiso 0.5 1 calc R . P D 1
H38C H -0.254362 -0.281714 0.106557 0.103 Uiso 0.5 1 calc R . P E 2
H38D H -0.230256 -0.171271 0.090400 0.103 Uiso 0.5 1 calc R . P E 2
C39 C -0.3726(15) -0.3390(19) -0.009(2) 0.153(11) Uani 0.5 1 d D U P F 1
H39A H -0.354542 -0.398568 -0.000224 0.183 Uiso 0.5 1 calc R . P F 1
H39B H -0.398653 -0.346889 -0.085471 0.183 Uiso 0.5 1 calc R . P F 1
C40 C -0.488(2) -0.372(2) -0.011(2) 0.144(9) Uani 0.5 1 d D U P F 1
H40A H -0.502319 -0.432226 0.012927 0.173 Uiso 0.5 1 calc R . P F 1
H40B H -0.555362 -0.395676 -0.087453 0.173 Uiso 0.5 1 calc R . P F 1
C41 C -0.4790(17) -0.2797(19) 0.064(3) 0.123(8) Uani 0.5 1 d D U P F 1
H41A H -0.464219 -0.219263 0.040042 0.148 Uiso 0.5 1 calc R . P F 1
H41B H -0.412668 -0.256753 0.140268 0.148 Uiso 0.5 1 calc R . P F 1
C42 C -0.5979(11) -0.3180(15) 0.0559(11) 0.193(7) Uani 1 1 d D U . . .
H42A H -0.653693 -0.309370 -0.008632 0.232 Uiso 0.5 1 calc R . P F 1
H42B H -0.629875 -0.394945 0.039677 0.232 Uiso 0.5 1 calc R . P F 1
H42C H -0.632380 -0.287188 0.002561 0.232 Uiso 0.5 1 calc R . P F 2
H42D H -0.659056 -0.392919 0.024004 0.232 Uiso 0.5 1 calc R . P F 2
C43 C -0.6033(16) -0.2705(18) 0.1475(14) 0.271(12) Uani 1 1 d D U . . .
H43A H -0.685747 -0.283745 0.121924 0.406 Uiso 1 1 calc R . . . .
H43B H -0.577426 -0.301453 0.202402 0.406 Uiso 1 1 calc R . . . .
H43C H -0.550306 -0.193957 0.180600 0.406 Uiso 1 1 calc R . . . .
C44 C -0.1311(8) -0.8461(5) -0.3314(5) 0.067(2) Uani 1 1 d D U . . .
H44A H -0.187281 -0.885253 -0.311845 0.081 Uiso 1 1 calc R . . . .
H44B H -0.066114 -0.866711 -0.307907 0.081 Uiso 1 1 calc R . . . .
C45 C -0.1973(9) -0.8779(7) -0.4552(6) 0.093(3) Uani 1 1 d D U . . .
H45A H -0.267464 -0.864361 -0.480267 0.111 Uiso 1 1 calc R . . . .
H45B H -0.143639 -0.834473 -0.474831 0.111 Uiso 1 1 calc R . . . .
C46 C -0.2384(10) -0.9933(7) -0.5124(7) 0.114(4) Uani 1 1 d D U . . .
H46A H -0.296295 -1.035533 -0.496037 0.137 Uiso 1 1 calc R . . . .
H46B H -0.168397 -1.006829 -0.480396 0.137 Uiso 1 1 calc R . . . .
C47 C -0.2963(11) -1.0331(10) -0.6355(8) 0.137(5) Uani 1 1 d D U . . .
H47A H -0.334697 -1.111479 -0.665157 0.165 Uiso 1 1 calc R . . . .
H47B H -0.360337 -1.012143 -0.667051 0.165 Uiso 1 1 calc R . . . .
C48 C -0.2126(13) -0.9935(11) -0.6734(12) 0.165(6) Uani 1 1 d D U . . .
H48A H -0.262832 -1.008903 -0.752717 0.198 Uiso 1 1 calc R . . . .
H48B H -0.167999 -0.915366 -0.635309 0.198 Uiso 1 1 calc R . . . .
C49 C -0.1223(13) -1.0311(11) -0.6605(12) 0.166(6) Uani 1 1 d D U . . .
H49A H -0.076399 -0.996303 -0.690051 0.249 Uiso 1 1 calc R . . . .
H49B H -0.067837 -1.013801 -0.582283 0.249 Uiso 1 1 calc R . . . .
H49C H -0.163370 -1.108028 -0.700557 0.249 Uiso 1 1 calc R . . . .
C50 C 0.5402(7) -0.7454(5) -0.4623(5) 0.061(2) Uani 1 1 d D U . . .
H50A H 0.481683 -0.783871 -0.444711 0.073 Uiso 1 1 calc R . . . .
H50B H 0.610892 -0.757237 -0.425511 0.073 Uiso 1 1 calc R . . . .
C51 C 0.4840(8) -0.7920(6) -0.5861(5) 0.074(3) Uani 1 1 d D U . . .
H51A H 0.416809 -0.775745 -0.622788 0.089 Uiso 1 1 calc R . . . .
H51B H 0.544403 -0.757337 -0.603318 0.089 Uiso 1 1 calc R . . . .
C52 C 0.4376(9) -0.9107(6) -0.6327(7) 0.102(3) Uani 1 1 d D U . . .
H52A H 0.392864 -0.943205 -0.600354 0.122 Uiso 0.5 1 calc R . P G 1
H52B H 0.507190 -0.925030 -0.608605 0.122 Uiso 0.5 1 calc R . P G 1
H52C H 0.362826 -0.945415 -0.633839 0.122 Uiso 0.5 1 calc R . P H 2
H52D H 0.497035 -0.928123 -0.581692 0.122 Uiso 0.5 1 calc R . P H 2
C53 C 0.3568(18) -0.965(3) -0.7569(10) 0.122(8) Uani 0.5 1 d D U P I 1
H53A H 0.328800 -1.042224 -0.776407 0.147 Uiso 0.5 1 calc R . P I 1
H53B H 0.285384 -0.953529 -0.780185 0.147 Uiso 0.5 1 calc R . P I 1
C54 C 0.409(2) -0.932(2) -0.8227(11) 0.163(10) Uani 0.5 1 d D U P I 1
H54A H 0.482302 -0.940400 -0.798840 0.196 Uiso 0.5 1 calc R . P I 1
H54B H 0.431496 -0.856230 -0.809082 0.196 Uiso 0.5 1 calc R . P I 1
C55 C 0.3195(13) -0.9981(12) -0.9454(8) 0.180(7) Uani 1 1 d D U . . .
H55A H 0.355885 -0.974782 -0.986547 0.270 Uiso 0.5 1 calc R . P I 1
H55B H 0.298062 -1.073009 -0.959165 0.270 Uiso 0.5 1 calc R . P I 1
H55C H 0.247307 -0.988924 -0.969396 0.270 Uiso 0.5 1 calc R . P I 1
H55D H 0.267343 -0.985139 -1.007151 0.270 Uiso 0.5 1 calc R . P I 2
H55E H 0.398812 -0.973534 -0.935713 0.270 Uiso 0.5 1 calc R . P I 2
H55F H 0.284623 -1.074147 -0.960720 0.270 Uiso 0.5 1 calc R . P I 2
C34A C 0.209(3) 0.622(2) 0.5844(19) 0.151(8) Uani 0.5 1 d D U P C 2
H34C H 0.231634 0.688806 0.572022 0.181 Uiso 0.5 1 calc R . P C 2
H34D H 0.120774 0.584055 0.544984 0.181 Uiso 0.5 1 calc R . P C 2
C35A C 0.260(3) 0.649(3) 0.7055(18) 0.161(8) Uani 0.5 1 d D U P C 2
H35C H 0.239954 0.582775 0.719706 0.193 Uiso 0.5 1 calc R . P C 2
H35D H 0.348343 0.690428 0.746753 0.193 Uiso 0.5 1 calc R . P C 2
C39A C -0.3710(12) -0.2997(19) -0.0499(11) 0.087(6) Uani 0.5 1 d D U P F 2
H39C H -0.395657 -0.376180 -0.080407 0.105 Uiso 0.5 1 calc R . P F 2
H39D H -0.364855 -0.269615 -0.104010 0.105 Uiso 0.5 1 calc R . P F 2
C40A C -0.464(2) -0.286(3) -0.0325(19) 0.137(7) Uani 0.5 1 d D U P F 2
H40C H -0.539004 -0.318639 -0.106082 0.164 Uiso 0.5 1 calc R . P F 2
H40D H -0.438673 -0.208687 -0.006895 0.164 Uiso 0.5 1 calc R . P F 2
C41A C -0.499(2) -0.325(3) 0.043(3) 0.144(9) Uani 0.5 1 d D U P F 2
H41C H -0.425268 -0.287776 0.117279 0.173 Uiso 0.5 1 calc R . P F 2
H41D H -0.518515 -0.400603 0.020604 0.173 Uiso 0.5 1 calc R . P F 2
C53A C 0.412(2) -0.959(3) -0.7471(11) 0.126(8) Uani 0.5 1 d D U P I 2
H53C H 0.489758 -0.934749 -0.741537 0.151 Uiso 0.5 1 calc R . P I 2
H53D H 0.376647 -1.036492 -0.768359 0.151 Uiso 0.5 1 calc R . P I 2
C54A C 0.332(2) -0.938(2) -0.8400(14) 0.133(8) Uani 0.5 1 d D U P I 2
H54C H 0.366566 -0.860799 -0.824195 0.160 Uiso 0.5 1 calc R . P I 2
H54D H 0.252002 -0.961742 -0.849283 0.160 Uiso 0.5 1 calc R . P I 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
S1 C2 1.706(7) . ?
S1 C30 1.716(7) 2_655 ?
S4 C5 1.728(7) . ?
S4 C8 1.717(8) . ?
S11 C12 1.712(8) . ?
S11 C15 1.699(8) . ?
S18 C19 1.717(8) . ?
S18 C22 1.734(7) . ?
S25 C26 1.720(8) . ?
S25 C29 1.751(7) . ?
C2 C3 1.379(9) . ?
C2 C5 1.459(10) . ?
C3 C31 1.430(9) 2_655 ?
C3 C32 1.515(7) . ?
C5 C6 1.380(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(10) . ?
C8 C9 1.410(10) . ?
C9 C10 1.191(10) . ?
C10 C12 1.425(11) . ?
C12 C13 1.360(11) . ?
C13 C14 1.415(10) . ?
C13 C38 1.502(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.341(11) . ?
C15 C16 1.492(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.298(10) . ?
C17 H17 0.9500 . ?
C17 C19 1.428(10) . ?
C19 C20 1.359(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.424(10) . ?
C21 C22 1.371(10) . ?
C21 C44 1.505(7) . ?
C22 C23 1.411(10) . ?
C23 C24 1.178(10) . ?
C24 C26 1.417(11) . ?
C26 C27 1.383(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(10) . ?
C29 C30 1.445(10) . ?
C30 C31 1.361(9) . ?
C31 C50 1.510(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.516(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34 1.527(10) . ?
C33 C34A 1.528(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.512(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.506(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 C37 1.492(7) . ?
C36 C35A 1.475(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C39 1.484(10) . ?
C38 C39A 1.493(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.499(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.505(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.513(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43 1.437(9) . ?
C42 C41A 1.512(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.517(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.503(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.507(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.499(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.489(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.522(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.513(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 C53 1.516(10) . ?
C52 C53A 1.517(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.493(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.526(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
C55 C54A 1.535(9) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.505(10) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.505(10) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.507(10) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.496(10) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C30 92.2(3) . 2_655 ?
C8 S4 C5 93.3(4) . . ?
C15 S11 C12 91.5(4) . . ?
C19 S18 C22 91.6(4) . . ?
C26 S25 C29 92.6(4) . . ?
C3 C2 S1 111.9(5) . . ?
C3 C2 C5 129.9(7) . . ?
C5 C2 S1 118.2(5) . . ?
C2 C3 C31 111.5(6) . 2_655 ?
C2 C3 C32 125.5(7) . . ?
C31 C3 C32 123.0(6) 2_655 . ?
C2 C5 S4 118.6(6) . . ?
C6 C5 S4 109.0(6) . . ?
C6 C5 C2 132.3(7) . . ?
C5 C6 H6 122.6 . . ?
C5 C6 C7 114.7(7) . . ?
C7 C6 H6 122.6 . . ?
C6 C7 H7 123.9 . . ?
C8 C7 C6 112.3(8) . . ?
C8 C7 H7 123.9 . . ?
C7 C8 S4 110.6(6) . . ?
C7 C8 C9 128.8(8) . . ?
C9 C8 S4 120.6(6) . . ?
C10 C9 C8 176.2(8) . . ?
C9 C10 C12 175.8(9) . . ?
C10 C12 S11 119.3(6) . . ?
C13 C12 S11 111.5(6) . . ?
C13 C12 C10 129.2(8) . . ?
C12 C13 C14 111.9(7) . . ?
C12 C13 C38 122.0(7) . . ?
C14 C13 C38 126.0(8) . . ?
C13 C14 H14 123.6 . . ?
C15 C14 C13 112.8(7) . . ?
C15 C14 H14 123.6 . . ?
C14 C15 S11 112.3(6) . . ?
C14 C15 C16 129.5(8) . . ?
C16 C15 S11 118.2(7) . . ?
C15 C16 H16 116.5 . . ?
C17 C16 C15 126.9(8) . . ?
C17 C16 H16 116.5 . . ?
C16 C17 H17 116.8 . . ?
C16 C17 C19 126.3(8) . . ?
C19 C17 H17 116.8 . . ?
C17 C19 S18 120.6(6) . . ?
C20 C19 S18 111.5(6) . . ?
C20 C19 C17 127.9(8) . . ?
C19 C20 H20 123.2 . . ?
C19 C20 C21 113.7(7) . . ?
C21 C20 H20 123.2 . . ?
C20 C21 C44 124.4(7) . . ?
C22 C21 C20 111.6(6) . . ?
C22 C21 C44 124.1(7) . . ?
C21 C22 S18 111.7(5) . . ?
C21 C22 C23 128.4(7) . . ?
C23 C22 S18 119.9(6) . . ?
C24 C23 C22 175.3(8) . . ?
C23 C24 C26 178.2(9) . . ?
C24 C26 S25 121.1(6) . . ?
C27 C26 S25 110.0(6) . . ?
C27 C26 C24 128.8(7) . . ?
C26 C27 H27 123.2 . . ?
C26 C27 C28 113.6(7) . . ?
C28 C27 H27 123.2 . . ?
C27 C28 H28 122.9 . . ?
C29 C28 C27 114.3(7) . . ?
C29 C28 H28 122.9 . . ?
C28 C29 S25 109.4(6) . . ?
C28 C29 C30 131.7(6) . . ?
C30 C29 S25 118.8(5) . . ?
C29 C30 S1 118.4(5) . 2_655 ?
C31 C30 S1 111.5(6) . 2_655 ?
C31 C30 C29 130.1(7) . . ?
C3 C31 C50 123.7(6) 2_655 . ?
C30 C31 C3 112.9(6) . 2_655 ?
C30 C31 C50 123.3(7) . . ?
C3 C32 H32A 108.9 . . ?
C3 C32 H32B 108.9 . . ?
C3 C32 C33 113.2(6) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
C32 C33 H33C 110.2 . . ?
C32 C33 H33D 110.2 . . ?
C32 C33 C34 116.1(13) . . ?
C32 C33 C34A 107.6(11) . . ?
H33A C33 H33B 107.4 . . ?
H33C C33 H33D 108.5 . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C34A C33 H33C 110.2 . . ?
C34A C33 H33D 110.2 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.1(17) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 101.6 . . ?
C34 C35 H35B 101.6 . . ?
H35A C35 H35B 104.6 . . ?
C36 C35 C34 142(3) . . ?
C36 C35 H35A 101.6 . . ?
C36 C35 H35B 101.6 . . ?
C35 C36 H36A 107.2 . . ?
C35 C36 H36B 107.2 . . ?
H36A C36 H36B 106.9 . . ?
H36C C36 H36D 109.2 . . ?
C37 C36 C35 120(2) . . ?
C37 C36 H36A 107.2 . . ?
C37 C36 H36B 107.2 . . ?
C37 C36 H36C 111.3 . . ?
C37 C36 H36D 111.3 . . ?
C35A C36 H36C 111.3 . . ?
C35A C36 H36D 111.3 . . ?
C35A C36 C37 102.5(19) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C38 H38A 107.7 . . ?
C13 C38 H38B 107.7 . . ?
C13 C38 H38C 109.9 . . ?
C13 C38 H38D 109.9 . . ?
H38A C38 H38B 107.1 . . ?
H38C C38 H38D 108.3 . . ?
C39 C38 C13 118.3(12) . . ?
C39 C38 H38A 107.7 . . ?
C39 C38 H38B 107.7 . . ?
C39A C38 C13 109.1(9) . . ?
C39A C38 H38C 109.9 . . ?
C39A C38 H38D 109.9 . . ?
C38 C39 H39A 102.7 . . ?
C38 C39 H39B 102.7 . . ?
C38 C39 C40 138(2) . . ?
H39A C39 H39B 105.0 . . ?
C40 C39 H39A 102.7 . . ?
C40 C39 H39B 102.7 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C39 C40 C41 108.9(19) . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
C40 C41 H41A 110.5 . . ?
C40 C41 H41B 110.5 . . ?
C40 C41 C42 106.2(15) . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
C41 C42 H42A 107.4 . . ?
C41 C42 H42B 107.4 . . ?
H42A C42 H42B 106.9 . . ?
H42C C42 H42D 105.3 . . ?
C43 C42 C41 119.7(15) . . ?
C43 C42 H42A 107.4 . . ?
C43 C42 H42B 107.4 . . ?
C43 C42 H42C 103.6 . . ?
C43 C42 H42D 103.6 . . ?
C43 C42 C41A 134.4(18) . . ?
C41A C42 H42C 103.6 . . ?
C41A C42 H42D 103.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C21 C44 H44A 109.1 . . ?
C21 C44 H44B 109.1 . . ?
C21 C44 C45 112.6(6) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 C44 110.8(7) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C45 C46 H46A 108.2 . . ?
C45 C46 H46B 108.2 . . ?
C45 C46 C47 116.2(9) . . ?
H46A C46 H46B 107.4 . . ?
C47 C46 H46A 108.2 . . ?
C47 C46 H46B 108.2 . . ?
C46 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 C46 114.9(11) . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C47 C48 H48A 106.9 . . ?
C47 C48 H48B 106.9 . . ?
H48A C48 H48B 106.7 . . ?
C49 C48 C47 121.6(12) . . ?
C49 C48 H48A 106.9 . . ?
C49 C48 H48B 106.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C31 C50 H50A 108.8 . . ?
C31 C50 H50B 108.8 . . ?
C31 C50 C51 114.0(6) . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 H50A 108.8 . . ?
C51 C50 H50B 108.8 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 C50 113.5(6) . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 108.3 . . ?
C51 C52 H52B 108.3 . . ?
C51 C52 H52C 108.1 . . ?
C51 C52 H52D 108.1 . . ?
C51 C52 C53 115.9(15) . . ?
C51 C52 C53A 116.7(14) . . ?
H52A C52 H52B 107.4 . . ?
H52C C52 H52D 107.3 . . ?
C53 C52 H52A 108.3 . . ?
C53 C52 H52B 108.3 . . ?
C53A C52 H52C 108.1 . . ?
C53A C52 H52D 108.1 . . ?
C52 C53 H53A 108.0 . . ?
C52 C53 H53B 108.0 . . ?
H53A C53 H53B 107.2 . . ?
C54 C53 C52 117.4(14) . . ?
C54 C53 H53A 108.0 . . ?
C54 C53 H53B 108.0 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C53 C54 C55 111.2(13) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
C54A C55 H55D 109.5 . . ?
C54A C55 H55E 109.5 . . ?
C54A C55 H55F 109.5 . . ?
C33 C34A H34C 108.4 . . ?
C33 C34A H34D 108.4 . . ?
H34C C34A H34D 107.5 . . ?
C35A C34A C33 115.3(14) . . ?
C35A C34A H34C 108.4 . . ?
C35A C34A H34D 108.4 . . ?
C36 C35A C34A 110.2(13) . . ?
C36 C35A H35C 109.6 . . ?
C36 C35A H35D 109.6 . . ?
C34A C35A H35C 109.6 . . ?
C34A C35A H35D 109.6 . . ?
H35C C35A H35D 108.1 . . ?
C38 C39A H39C 109.4 . . ?
C38 C39A H39D 109.4 . . ?
C38 C39A C40A 111.2(14) . . ?
H39C C39A H39D 108.0 . . ?
C40A C39A H39C 109.4 . . ?
C40A C39A H39D 109.4 . . ?
C39A C40A H40C 106.4 . . ?
C39A C40A H40D 106.4 . . ?
C39A C40A C41A 123.6(19) . . ?
H40C C40A H40D 106.5 . . ?
C41A C40A H40C 106.4 . . ?
C41A C40A H40D 106.4 . . ?
C42 C41A H41C 106.2 . . ?
C42 C41A H41D 106.2 . . ?
C40A C41A C42 124(2) . . ?
C40A C41A H41C 106.2 . . ?
C40A C41A H41D 106.2 . . ?
H41C C41A H41D 106.4 . . ?
C52 C53A H53C 107.3 . . ?
C52 C53A H53D 107.3 . . ?
H53C C53A H53D 106.9 . . ?
C54A C53A C52 119.9(15) . . ?
C54A C53A H53C 107.3 . . ?
C54A C53A H53D 107.3 . . ?
C55 C54A H54C 110.0 . . ?
C55 C54A H54D 110.0 . . ?
C53A C54A C55 108.5(12) . . ?
C53A C54A H54C 110.0 . . ?
C53A C54A H54D 110.0 . . ?
H54C C54A H54D 108.4 . . ?

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
S1 C2 C3 C31 1.6(7) . . . 2_655 ?
S1 C2 C3 C32 -176.0(5) . . . . ?
S1 C2 C5 S4 -2.0(8) . . . . ?
S1 C2 C5 C6 178.8(7) . . . . ?
S1 C30 C31 C3 -0.3(7) 2_655 . . 2_655 ?
S1 C30 C31 C50 176.9(5) 2_655 . . . ?
S4 C5 C6 C7 0.8(9) . . . . ?
S11 C12 C13 C14 -1.8(8) . . . . ?
S11 C12 C13 C38 177.7(6) . . . . ?
S11 C15 C16 C17 179.6(6) . . . . ?
S18 C19 C20 C21 -0.8(8) . . . . ?
S25 C26 C27 C28 -0.5(9) . . . . ?
S25 C29 C30 S1 -31.3(8) . . . 2_655 ?
S25 C29 C30 C31 149.7(6) . . . . ?
C2 C3 C32 C33 76.2(9) . . . . ?
C2 C5 C6 C7 -180.0(7) . . . . ?
C3 C2 C5 S4 175.5(6) . . . . ?
C3 C2 C5 C6 -3.7(13) . . . . ?
C3 C31 C50 C51 -78.6(9) 2_655 . . . ?
C3 C32 C33 C34 -165.4(11) . . . . ?
C3 C32 C33 C34A 156.3(14) . . . . ?
C5 S4 C8 C7 1.2(6) . . . . ?
C5 S4 C8 C9 -179.3(6) . . . . ?
C5 C2 C3 C31 -176.0(6) . . . 2_655 ?
C5 C2 C3 C32 6.4(11) . . . . ?
C5 C6 C7 C8 0.1(11) . . . . ?
C6 C7 C8 S4 -1.0(9) . . . . ?
C6 C7 C8 C9 179.6(7) . . . . ?
C8 S4 C5 C2 179.5(6) . . . . ?
C8 S4 C5 C6 -1.2(6) . . . . ?
C10 C12 C13 C14 179.8(7) . . . . ?
C10 C12 C13 C38 -0.6(13) . . . . ?
C12 S11 C15 C14 -0.5(6) . . . . ?
C12 S11 C15 C16 179.9(6) . . . . ?
C12 C13 C14 C15 1.5(10) . . . . ?
C12 C13 C38 C39 161.5(18) . . . . ?
C12 C13 C38 C39A 124.1(13) . . . . ?
C13 C14 C15 S11 -0.5(9) . . . . ?
C13 C14 C15 C16 179.1(7) . . . . ?
C13 C38 C39 C40 177(4) . . . . ?
C13 C38 C39A C40A -173.4(18) . . . . ?
C14 C13 C38 C39 -19(2) . . . . ?
C14 C13 C38 C39A -56.4(16) . . . . ?
C14 C15 C16 C17 0.1(13) . . . . ?
C15 S11 C12 C10 179.8(6) . . . . ?
C15 S11 C12 C13 1.3(6) . . . . ?
C15 C16 C17 C19 177.2(7) . . . . ?
C16 C17 C19 S18 -1.4(10) . . . . ?
C16 C17 C19 C20 179.4(7) . . . . ?
C17 C19 C20 C21 178.5(7) . . . . ?
C19 S18 C22 C21 -1.1(5) . . . . ?
C19 S18 C22 C23 177.7(6) . . . . ?
C19 C20 C21 C22 -0.1(9) . . . . ?
C19 C20 C21 C44 -178.5(6) . . . . ?
C20 C21 C22 S18 0.9(7) . . . . ?
C20 C21 C22 C23 -177.8(7) . . . . ?
C20 C21 C44 C45 100.4(9) . . . . ?
C21 C44 C45 C46 174.6(8) . . . . ?
C22 S18 C19 C17 -178.2(6) . . . . ?
C22 S18 C19 C20 1.1(5) . . . . ?
C22 C21 C44 C45 -77.8(10) . . . . ?
C24 C26 C27 C28 176.6(8) . . . . ?
C26 S25 C29 C28 -1.5(6) . . . . ?
C26 S25 C29 C30 175.3(6) . . . . ?
C26 C27 C28 C29 -0.7(10) . . . . ?
C27 C28 C29 S25 1.5(9) . . . . ?
C27 C28 C29 C30 -174.8(8) . . . . ?
C28 C29 C30 S1 144.7(7) . . . 2_655 ?
C28 C29 C30 C31 -34.2(13) . . . . ?
C29 S25 C26 C24 -176.2(6) . . . . ?
C29 S25 C26 C27 1.1(6) . . . . ?
C29 C30 C31 C3 178.8(6) . . . 2_655 ?
C29 C30 C31 C50 -4.1(11) . . . . ?
C30 S1 C2 C3 -1.2(5) 2_655 . . . ?
C30 S1 C2 C5 176.7(5) 2_655 . . . ?
C30 C31 C50 C51 104.6(8) . . . . ?
C31 C3 C32 C33 -101.0(8) 2_655 . . . ?
C31 C50 C51 C52 -175.9(7) . . . . ?
C32 C33 C34 C35 -94(2) . . . . ?
C32 C33 C34A C35A -158(2) . . . . ?
C33 C34 C35 C36 -112(4) . . . . ?
C33 C34A C35A C36 -178(2) . . . . ?
C34 C35 C36 C37 128(4) . . . . ?
C37 C36 C35A C34A -112(3) . . . . ?
C38 C13 C14 C15 -178.0(8) . . . . ?
C38 C39 C40 C41 8(6) . . . . ?
C38 C39A C40A C41A -61(4) . . . . ?
C39 C40 C41 C42 179(2) . . . . ?
C40 C41 C42 C43 152(3) . . . . ?
C43 C42 C41A C40A -122(4) . . . . ?
C44 C21 C22 S18 179.3(5) . . . . ?
C44 C21 C22 C23 0.5(11) . . . . ?
C44 C45 C46 C47 -174.9(9) . . . . ?
C45 C46 C47 C48 70.3(15) . . . . ?
C46 C47 C48 C49 71.6(17) . . . . ?
C50 C51 C52 C53 166.9(12) . . . . ?
C50 C51 C52 C53A -163.8(13) . . . . ?
C51 C52 C53 C54 61(3) . . . . ?
C51 C52 C53A C54A -53(3) . . . . ?
C52 C53 C54 C55 177(2) . . . . ?
C52 C53A C54A C55 -179(2) . . . . ?
C39A C40A C41A C42 -176(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
