# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2a_20s268
_database_code_depnum_ccdc_archive 'CCDC 2141972'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-01-13 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT340_2a_20s268           
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01237 Ang.
RESPONSE: Weak diffraction (mean I/\s(I)=4.18) and twinning.
;
# end Validation Reply Form

_audit_creation_date             2020-11-12
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.09 svn.rd37a459f for OlexSys, GUI svn.r6183)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
'((3-(9H-fluoren-9-ylidene)penta-1,4-diyne-1,5-diyl)bis(4,1- phenylene))bis(methylsulfane)'
_chemical_formula_moiety         'C32 H22 S2'
_chemical_formula_sum            'C32 H22 S2'
_chemical_formula_weight         470.61
_chemical_absolute_configuration unk
_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   36.920(3)
_cell_length_b                   9.3237(8)
_cell_length_c                   27.635(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.301(3)
_cell_angle_gamma                90
_cell_volume                     9328.4(13)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7939
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016) was used for absorption correction.
wR2(int) was 0.1331 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.8358.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lathe
_exptl_crystal_F_000             3936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.0240
1.00 0.00 -1.00 0.0190
0.00 -1.00 0.00 0.1470
0.00 1.00 0.00 0.1670
1.00 0.00 1.00 0.0090
-1.00 0.00 -1.00 0.0030

_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.019
_exptl_special_details           
;
Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 3 runs of 350 narrow-frame ω-scans (scan 
width 0.5\, 30s exposure), every run at a different φ angle.
One run of 358 φ-scans (scan width 1\, 1s exposure) was used for 
scaling overflowing intensities. Crystal to detector distance 3.49 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.1057
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42858
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTON III MM CPAD'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                11423
_reflns_number_total             16359
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.40A (Bruker AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 multi-CPU (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(11)
_refine_ls_extinction_coef       0.00033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015b)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         16359
_refine_ls_number_restraints     1050
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1351
_refine_special_details          
;Refined as an inversion twin.
 Methyl groups were refined as rigid bodies rotating around C---C 
 bonds, with a common refined U for three H atoms. Other H atoms: 
 riding model.,Twin
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.61(11)
 0.39(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Uiso(H23A)=Uiso(H23B)=Uiso(H23C)=FVAR(1)
 Uiso(H32A)=Uiso(H32B)=Uiso(H32C)=FVAR(2)
 Uiso(H23D)=Uiso(H23E)=Uiso(H23F)=FVAR(3)
 Uiso(H32D)=Uiso(H32E)=Uiso(H32F)=FVAR(4)
 Uiso(H23G)=Uiso(H23H)=Uiso(H23I)=FVAR(5)
 Uiso(H32G)=Uiso(H32H)=Uiso(H32I)=FVAR(6)
 Uiso(H23J)=Uiso(H23K)=Uiso(H23L)=FVAR(7)
 Uiso(H32J)=Uiso(H32K)=Uiso(H32L)=FVAR(8)
5.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A), C27A(H27A),
 C28A(H28A), C30A(H30A), C31A(H31A), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B),
 C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C18B(H18B), C19B(H19B),
 C21B(H21B), C22B(H22B), C27B(H27B), C28B(H28B), C30B(H30B), C31B(H31B),
 C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C), C9C(H9C), C10C(H10C), C11C(H11C),
 C12C(H12C), C18C(H18C), C19C(H19C), C21C(H21C), C22C(H22C), C27C(H27C),
 C28C(H28C), C30C(H30C), C31C(H31C), C3D(H3D), C4D(H4D), C5D(H5D), C6D(H6D),
 C9D(H9D), C10D(H10D), C11D(H11D), C12D(H12D), C18D(H18D), C19D(H19D),
 C21D(H21D), C22D(H22D), C27D(H27D), C28D(H28D), C30D(H30D), C31D(H31D)
5.b Idealised Me refined as rotating group:
 C23A(H23A,H23B,H23C), C32A(H32A,H32B,H32C), C23B(H23D,H23E,H23F), C32B(H32D,
 H32E,H32F), C23C(H23G,H23H,H23I), C32C(H32G,H32H,H32I), C23D(H23J,H23K,H23L),
 C32D(H32J,H32K,H32L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
S1A S 0.81151(6) 0.9977(3) 0.54184(9) 0.0297(6) Uani 1 1 d . . . . .
S2A S 0.40806(6) 1.1471(3) 0.52853(9) 0.0287(6) Uani 1 1 d . . . . .
C1A C 0.6216(2) 0.7358(10) 0.7082(3) 0.019(2) Uani 1 1 d . . . . .
C2A C 0.6522(2) 0.6370(10) 0.7299(3) 0.0158(19) Uani 1 1 d . . . . .
C3A C 0.6862(2) 0.6068(11) 0.7179(3) 0.023(2) Uani 1 1 d . . . . .
H3A H 0.693849 0.655465 0.691346 0.027 Uiso 1 1 calc R U . . .
C4A C 0.7089(3) 0.5049(11) 0.7450(3) 0.025(2) Uani 1 1 d . . . . .
H4A H 0.731708 0.481517 0.735862 0.029 Uiso 1 1 calc R U . . .
C5A C 0.6993(3) 0.4366(12) 0.7848(3) 0.026(2) Uani 1 1 d . . . . .
H5A H 0.715414 0.367489 0.802858 0.031 Uiso 1 1 calc R U . . .
C6A C 0.6661(3) 0.4687(10) 0.7985(3) 0.020(2) Uani 1 1 d . . . . .
H6A H 0.659436 0.423232 0.826259 0.024 Uiso 1 1 calc R U . . .
C7A C 0.6428(3) 0.5682(11) 0.7710(3) 0.022(2) Uani 1 1 d . . . . .
C8A C 0.6063(3) 0.6201(10) 0.7767(3) 0.020(2) Uani 1 1 d . . . . .
C9A C 0.5855(3) 0.5842(10) 0.8120(3) 0.022(2) Uani 1 1 d . . . . .
H9A H 0.594158 0.514385 0.836656 0.027 Uiso 1 1 calc R U . . .
C10A C 0.5523(3) 0.6522(11) 0.8104(3) 0.027(2) Uani 1 1 d . . . . .
H10A H 0.538191 0.631539 0.834800 0.032 Uiso 1 1 calc R U . . .
C11A C 0.5390(3) 0.7519(11) 0.7731(3) 0.026(2) Uani 1 1 d . . . . .
H11A H 0.515515 0.795282 0.771571 0.032 Uiso 1 1 calc R U . . .
C12A C 0.5600(2) 0.7866(12) 0.7387(3) 0.021(2) Uani 1 1 d . . . . .
H12A H 0.551603 0.858350 0.714702 0.026 Uiso 1 1 calc R U . . .
C13A C 0.5929(2) 0.7190(11) 0.7388(3) 0.020(2) Uani 1 1 d . . . . .
C14A C 0.6194(2) 0.8199(10) 0.6680(3) 0.019(2) Uani 1 1 d . . . . .
C15A C 0.6508(3) 0.8421(11) 0.6429(3) 0.024(2) Uani 1 1 d . . . . .
C16A C 0.6756(3) 0.8709(11) 0.6233(3) 0.021(2) Uani 1 1 d . . . . .
C17A C 0.7080(3) 0.9033(10) 0.6036(3) 0.017(2) Uani 1 1 d . . . . .
C18A C 0.7423(2) 0.8907(9) 0.6341(3) 0.0205(19) Uani 1 1 d . . . . .
H18A H 0.743900 0.861952 0.667400 0.025 Uiso 1 1 calc R U . . .
C19A C 0.7742(2) 0.9190(9) 0.6171(3) 0.022(2) Uani 1 1 d . . . . .
H19A H 0.797571 0.908488 0.638529 0.026 Uiso 1 1 calc R U . . .
C20A C 0.7722(2) 0.9636(11) 0.5679(3) 0.022(2) Uani 1 1 d . . . . .
C21A C 0.7384(2) 0.9744(8) 0.5371(3) 0.0215(18) Uani 1 1 d . . . . .
H21A H 0.737044 1.001362 0.503615 0.026 Uiso 1 1 calc R U . . .
C22A C 0.7062(2) 0.9467(9) 0.5539(3) 0.0220(18) Uani 1 1 d . . . . .
H22A H 0.682893 0.956730 0.532263 0.026 Uiso 1 1 calc R U . . .
C23A C 0.8490(2) 0.9461(11) 0.5895(4) 0.029(2) Uani 1 1 d . . . . .
H23A H 0.872239 0.956231 0.577687 0.054(17) Uiso 1 1 calc R U . . .
H23B H 0.845837 0.845922 0.598560 0.054(17) Uiso 1 1 calc R U . . .
H23C H 0.849561 1.007621 0.618336 0.054(17) Uiso 1 1 calc R U . . .
C24A C 0.5877(3) 0.8996(11) 0.6466(3) 0.020(2) Uani 1 1 d . . . . .
C25A C 0.5602(3) 0.9632(11) 0.6256(3) 0.020(2) Uani 1 1 d . . . . .
C26A C 0.5254(2) 1.0168(11) 0.6022(3) 0.021(2) Uani 1 1 d . . . . .
C27A C 0.4998(2) 1.0691(9) 0.6287(3) 0.025(2) Uani 1 1 d . . . . .
H27A H 0.506701 1.079390 0.663493 0.030 Uiso 1 1 calc R U . . .
C28A C 0.4647(2) 1.1061(9) 0.6052(3) 0.027(2) Uani 1 1 d . . . . .
H28A H 0.447340 1.137643 0.624165 0.032 Uiso 1 1 calc R U . . .
C29A C 0.4541(2) 1.0977(11) 0.5534(4) 0.021(2) Uani 1 1 d . . . . .
C30A C 0.4799(2) 1.0520(8) 0.5273(3) 0.0207(19) Uani 1 1 d . . . . .
H30A H 0.473433 1.046682 0.492315 0.025 Uiso 1 1 calc R U . . .
C31A C 0.5149(2) 1.0136(8) 0.5508(3) 0.0197(18) Uani 1 1 d . . . . .
H31A H 0.532272 0.984262 0.531605 0.024 Uiso 1 1 calc R U . . .
C32A C 0.4037(3) 1.0964(15) 0.4644(4) 0.050(3) Uani 1 1 d . . . . .
H32A H 0.407575 0.992885 0.462173 0.07(2) Uiso 1 1 calc R U . . .
H32B H 0.422192 1.147839 0.450072 0.07(2) Uiso 1 1 calc R U . . .
H32C H 0.378913 1.121202 0.446349 0.07(2) Uiso 1 1 calc R U . . .
S1B S 0.81839(6) 0.5437(2) 0.56630(8) 0.0248(5) Uani 1 1 d . . . . .
S2B S 0.41100(6) 0.6905(3) 0.52611(8) 0.0254(6) Uani 1 1 d . . . . .
C1B C 0.6221(2) 0.2350(10) 0.7068(3) 0.017(2) Uani 1 1 d . . . . .
C2B C 0.6530(2) 0.1391(10) 0.7297(3) 0.016(2) Uani 1 1 d . . . . .
C3B C 0.6880(3) 0.1152(11) 0.7202(3) 0.024(2) Uani 1 1 d . . . . .
H3B H 0.696434 0.169321 0.695471 0.029 Uiso 1 1 calc R U . . .
C4B C 0.7107(3) 0.0128(11) 0.7468(3) 0.025(2) Uani 1 1 d . . . . .
H4B H 0.733887 -0.007972 0.738349 0.030 Uiso 1 1 calc R U . . .
C5B C 0.7001(3) -0.0605(12) 0.7857(3) 0.026(2) Uani 1 1 d . . . . .
H5B H 0.716473 -0.126927 0.804828 0.032 Uiso 1 1 calc R U . . .
C6B C 0.6653(2) -0.0354(11) 0.7964(3) 0.018(2) Uani 1 1 d . . . . .
H6B H 0.657253 -0.087474 0.821970 0.021 Uiso 1 1 calc R U . . .
C7B C 0.6427(2) 0.0652(10) 0.7697(3) 0.018(2) Uani 1 1 d . . . . .
C8B C 0.6054(2) 0.1120(11) 0.7732(3) 0.018(2) Uani 1 1 d . . . . .
C9B C 0.5838(2) 0.0707(10) 0.8071(3) 0.020(2) Uani 1 1 d . . . . .
H9B H 0.592436 0.001259 0.831832 0.024 Uiso 1 1 calc R U . . .
C10B C 0.5493(2) 0.1338(11) 0.8037(3) 0.026(2) Uani 1 1 d . . . . .
H10B H 0.534099 0.106787 0.826229 0.031 Uiso 1 1 calc R U . . .
C11B C 0.5366(3) 0.2369(11) 0.7674(3) 0.023(2) Uani 1 1 d . . . . .
H11B H 0.512804 0.277979 0.764927 0.027 Uiso 1 1 calc R U . . .
C12B C 0.5591(2) 0.2789(11) 0.7350(3) 0.022(2) Uani 1 1 d . . . . .
H12B H 0.551056 0.353118 0.711827 0.027 Uiso 1 1 calc R U . . .
C13B C 0.5929(2) 0.2146(10) 0.7360(3) 0.015(2) Uani 1 1 d . . . . .
C14B C 0.6192(2) 0.3162(11) 0.6656(3) 0.019(2) Uani 1 1 d . . . . .
C15B C 0.6500(3) 0.3402(11) 0.6410(3) 0.024(2) Uani 1 1 d . . . . .
C16B C 0.6758(3) 0.3683(11) 0.6228(3) 0.023(2) Uani 1 1 d . . . . .
C17B C 0.7094(3) 0.4046(10) 0.6062(3) 0.023(2) Uani 1 1 d . . . . .
C18B C 0.7400(2) 0.3182(10) 0.6191(3) 0.033(2) Uani 1 1 d . . . . .
H18B H 0.738036 0.230663 0.635964 0.040 Uiso 1 1 calc R U . . .
C19B C 0.7741(3) 0.3575(10) 0.6076(4) 0.033(3) Uani 1 1 d . . . . .
H19B H 0.795060 0.297432 0.616914 0.040 Uiso 1 1 calc R U . . .
C20B C 0.7769(2) 0.4846(10) 0.5825(3) 0.018(2) Uani 1 1 d . . . . .
C21B C 0.7455(2) 0.5672(9) 0.5668(3) 0.027(2) Uani 1 1 d . . . . .
H21B H 0.746845 0.650893 0.547560 0.033 Uiso 1 1 calc R U . . .
C22B C 0.7124(2) 0.5279(9) 0.5790(3) 0.024(2) Uani 1 1 d . . . . .
H22B H 0.691222 0.586322 0.568542 0.029 Uiso 1 1 calc R U . . .
C23B C 0.8505(3) 0.4130(12) 0.5943(4) 0.039(3) Uani 1 1 d . . . . .
H23D H 0.845434 0.321885 0.576568 0.09(2) Uiso 1 1 calc R U . . .
H23E H 0.848249 0.399976 0.628743 0.09(2) Uiso 1 1 calc R U . . .
H23F H 0.875587 0.444825 0.592983 0.09(2) Uiso 1 1 calc R U . . .
C24B C 0.5861(3) 0.3886(11) 0.6446(3) 0.022(2) Uani 1 1 d . . . . .
C25B C 0.5572(2) 0.4463(11) 0.6241(3) 0.020(2) Uani 1 1 d . . . . .
C26B C 0.5221(2) 0.4996(10) 0.6018(3) 0.020(2) Uani 1 1 d . . . . .
C27B C 0.5103(2) 0.6356(9) 0.6137(3) 0.0202(19) Uani 1 1 d . . . . .
H27B H 0.525718 0.692282 0.637923 0.024 Uiso 1 1 calc R U . . .
C28B C 0.4762(2) 0.6878(9) 0.5904(3) 0.027(2) Uani 1 1 d . . . . .
H28B H 0.468329 0.778954 0.599730 0.032 Uiso 1 1 calc R U . . .
C29B C 0.4533(3) 0.6114(11) 0.5539(3) 0.019(2) Uani 1 1 d . . . . .
C30B C 0.4649(2) 0.4756(9) 0.5423(3) 0.0208(18) Uani 1 1 d . . . . .
H30B H 0.449276 0.418526 0.518394 0.025 Uiso 1 1 calc R U . . .
C31B C 0.4992(2) 0.4228(8) 0.5652(3) 0.0220(19) Uani 1 1 d . . . . .
H31B H 0.507109 0.332048 0.555491 0.026 Uiso 1 1 calc R U . . .
C32B C 0.3933(3) 0.5750(12) 0.4749(4) 0.033(3) Uani 1 1 d . . . . .
H32D H 0.371666 0.619780 0.454210 0.027(13) Uiso 1 1 calc R U . . .
H32E H 0.386138 0.482753 0.487270 0.027(13) Uiso 1 1 calc R U . . .
H32F H 0.412391 0.559291 0.455364 0.027(13) Uiso 1 1 calc R U . . .
S1C S 0.59486(6) 0.6059(3) 0.47396(9) 0.0282(6) Uani 1 1 d . . . . .
S2C S 0.18494(6) 0.7637(3) 0.46618(8) 0.0289(6) Uani 1 1 d . . . . .
C1C C 0.3762(2) 1.0038(10) 0.3033(3) 0.020(2) Uani 1 1 d . . . . .
C2C C 0.4044(2) 1.0266(11) 0.2731(3) 0.018(2) Uani 1 1 d . . . . .
C3C C 0.4386(2) 0.9587(11) 0.2738(3) 0.025(2) Uani 1 1 d . . . . .
H3C H 0.447352 0.885329 0.296968 0.030 Uiso 1 1 calc R U . . .
C4C C 0.4589(2) 1.0030(11) 0.2390(3) 0.024(2) Uani 1 1 d . . . . .
H4C H 0.481565 0.955819 0.237994 0.029 Uiso 1 1 calc R U . . .
C5C C 0.4474(3) 1.1130(11) 0.2060(3) 0.027(2) Uani 1 1 d . . . . .
H5C H 0.462480 1.142891 0.183667 0.032 Uiso 1 1 calc R U . . .
C6C C 0.4139(2) 1.1792(11) 0.2059(3) 0.023(2) Uani 1 1 d . . . . .
H6C H 0.405775 1.255190 0.183455 0.028 Uiso 1 1 calc R U . . .
C7C C 0.3923(2) 1.1340(11) 0.2385(3) 0.019(2) Uani 1 1 d . . . . .
C8C C 0.3562(2) 1.1820(10) 0.2445(3) 0.016(2) Uani 1 1 d . . . . .
C9C C 0.3332(2) 1.2864(11) 0.2196(3) 0.024(2) Uani 1 1 d . . . . .
H9C H 0.340679 1.340621 0.194110 0.029 Uiso 1 1 calc R U . . .
C10C C 0.2991(3) 1.3111(11) 0.2323(3) 0.022(2) Uani 1 1 d . . . . .
H10C H 0.282853 1.381449 0.215128 0.027 Uiso 1 1 calc R U . . .
C11C C 0.2890(2) 1.2329(11) 0.2697(3) 0.024(2) Uani 1 1 d . . . . .
H11C H 0.265492 1.249998 0.277854 0.028 Uiso 1 1 calc R U . . .
C12C C 0.3118(2) 1.1306(10) 0.2959(3) 0.019(2) Uani 1 1 d . . . . .
H12C H 0.304450 1.080455 0.322283 0.022 Uiso 1 1 calc R U . . .
C13C C 0.3455(2) 1.1019(10) 0.2832(3) 0.018(2) Uani 1 1 d . . . . .
C14C C 0.3783(2) 0.9167(9) 0.3439(3) 0.016(2) Uani 1 1 d . . . . .
C15C C 0.4120(2) 0.8395(10) 0.3649(3) 0.018(2) Uani 1 1 d . . . . .
C16C C 0.4395(2) 0.7841(11) 0.3843(3) 0.022(2) Uani 1 1 d . . . . .
C17C C 0.4758(2) 0.7269(10) 0.4074(3) 0.0157(19) Uani 1 1 d . . . . .
C18C C 0.5003(2) 0.6767(9) 0.3784(3) 0.023(2) Uani 1 1 d . . . . .
H18C H 0.492436 0.667247 0.343746 0.028 Uiso 1 1 calc R U . . .
C19C C 0.5358(2) 0.6412(9) 0.4007(3) 0.0194(18) Uani 1 1 d . . . . .
H19C H 0.552076 0.605945 0.380700 0.023 Uiso 1 1 calc R U . . .
C20C C 0.5486(3) 0.6545(11) 0.4499(4) 0.021(2) Uani 1 1 d . . . . .
C21C C 0.5242(2) 0.7016(8) 0.4801(3) 0.0197(19) Uani 1 1 d . . . . .
H21C H 0.532132 0.707637 0.514875 0.024 Uiso 1 1 calc R U . . .
C22C C 0.4884(2) 0.7386(9) 0.4581(3) 0.0196(18) Uani 1 1 d . . . . .
H22C H 0.472112 0.772806 0.478118 0.024 Uiso 1 1 calc R U . . .
C23C C 0.6021(3) 0.6606(13) 0.5376(4) 0.040(3) Uani 1 1 d . . . . .
H23G H 0.627963 0.645007 0.553263 0.07(2) Uiso 1 1 calc R U . . .
H23H H 0.586117 0.603971 0.554813 0.07(2) Uiso 1 1 calc R U . . .
H23I H 0.596023 0.762554 0.539449 0.07(2) Uiso 1 1 calc R U . . .
C24C C 0.3488(3) 0.8970(10) 0.3689(3) 0.019(2) Uani 1 1 d . . . . .
C25C C 0.3241(2) 0.8679(10) 0.3896(3) 0.017(2) Uani 1 1 d . . . . .
C26C C 0.2910(2) 0.8399(10) 0.4080(3) 0.019(2) Uani 1 1 d . . . . .
C27C C 0.2563(2) 0.8577(9) 0.3761(3) 0.022(2) Uani 1 1 d . . . . .
H27C H 0.255153 0.886850 0.342856 0.027 Uiso 1 1 calc R U . . .
C28C C 0.2240(2) 0.8326(9) 0.3931(3) 0.024(2) Uani 1 1 d . . . . .
H28C H 0.200936 0.841005 0.370888 0.029 Uiso 1 1 calc R U . . .
C29C C 0.2246(2) 0.7962(10) 0.4410(3) 0.019(2) Uani 1 1 d . . . . .
C30C C 0.2584(2) 0.7820(9) 0.4734(3) 0.025(2) Uani 1 1 d . . . . .
H30C H 0.258995 0.758274 0.507004 0.030 Uiso 1 1 calc R U . . .
C31C C 0.2911(2) 0.8023(9) 0.4569(3) 0.0216(18) Uani 1 1 d . . . . .
H31C H 0.314015 0.790407 0.479191 0.026 Uiso 1 1 calc R U . . .
C32C C 0.1473(2) 0.8163(12) 0.4167(3) 0.029(2) Uani 1 1 d . . . . .
H32G H 0.123646 0.799253 0.426904 0.013(11) Uiso 1 1 calc R U . . .
H32H H 0.148264 0.759660 0.387145 0.013(11) Uiso 1 1 calc R U . . .
H32I H 0.149520 0.918415 0.409427 0.013(11) Uiso 1 1 calc R U . . .
S1D S 0.19058(6) 0.2103(2) 0.43981(8) 0.0252(5) Uani 1 1 d . . . . .
S2D S 0.59221(6) 0.0560(3) 0.48248(8) 0.0258(6) Uani 1 1 d . . . . .
C1D C 0.3848(2) 0.5257(10) 0.2958(3) 0.019(2) Uani 1 1 d . . . . .
C2D C 0.3534(2) 0.6157(10) 0.2716(3) 0.023(2) Uani 1 1 d . . . . .
C3D C 0.3197(2) 0.6476(11) 0.2863(3) 0.022(2) Uani 1 1 d . . . . .
H3D H 0.313536 0.604621 0.314823 0.026 Uiso 1 1 calc R U . . .
C4D C 0.2959(3) 0.7445(11) 0.2575(3) 0.025(2) Uani 1 1 d . . . . .
H4D H 0.272351 0.762439 0.265275 0.030 Uiso 1 1 calc R U . . .
C5D C 0.3057(3) 0.8151(11) 0.2181(3) 0.023(2) Uani 1 1 d . . . . .
H5D H 0.289467 0.884639 0.200528 0.028 Uiso 1 1 calc R U . . .
C6D C 0.3390(3) 0.7862(11) 0.2036(3) 0.025(2) Uani 1 1 d . . . . .
H6D H 0.345546 0.832756 0.175984 0.030 Uiso 1 1 calc R U . . .
C7D C 0.3625(2) 0.6855(11) 0.2315(3) 0.020(2) Uani 1 1 d . . . . .
C8D C 0.3986(2) 0.6335(10) 0.2244(3) 0.017(2) Uani 1 1 d . . . . .
C9D C 0.4174(3) 0.6583(11) 0.1869(3) 0.026(2) Uani 1 1 d . . . . .
H9D H 0.407553 0.720478 0.160381 0.031 Uiso 1 1 calc R U . . .
C10D C 0.4512(3) 0.5906(9) 0.1886(3) 0.021(2) Uani 1 1 d . . . . .
H10D H 0.464674 0.607488 0.163118 0.025 Uiso 1 1 calc R U . . .
C11D C 0.4653(2) 0.5004(11) 0.2264(3) 0.022(2) Uani 1 1 d . . . . .
H11D H 0.488094 0.453492 0.226275 0.026 Uiso 1 1 calc R U . . .
C12D C 0.4471(2) 0.4751(11) 0.2652(3) 0.024(2) Uani 1 1 d . . . . .
H12D H 0.457768 0.416054 0.292268 0.029 Uiso 1 1 calc R U . . .
C13D C 0.4125(2) 0.5393(11) 0.2632(3) 0.017(2) Uani 1 1 d . . . . .
C14D C 0.3871(3) 0.4417(10) 0.3366(3) 0.024(2) Uani 1 1 d . . . . .
C15D C 0.3572(3) 0.4200(9) 0.3622(3) 0.018(2) Uani 1 1 d . . . . .
C16D C 0.3323(3) 0.3910(11) 0.3824(3) 0.021(2) Uani 1 1 d . . . . .
C17D C 0.2993(2) 0.3550(11) 0.3995(3) 0.023(2) Uani 1 1 d . . . . .
C18D C 0.2682(2) 0.4444(10) 0.3890(3) 0.029(2) Uani 1 1 d . . . . .
H18D H 0.270021 0.534388 0.373555 0.035 Uiso 1 1 calc R U . . .
C19D C 0.2352(2) 0.4040(10) 0.4009(3) 0.028(2) Uani 1 1 d . . . . .
H19D H 0.214345 0.465405 0.392590 0.033 Uiso 1 1 calc R U . . .
C20D C 0.2318(2) 0.2769(10) 0.4244(3) 0.022(2) Uani 1 1 d . . . . .
C21D C 0.2630(2) 0.1882(9) 0.4362(3) 0.025(2) Uani 1 1 d . . . . .
H21D H 0.261283 0.099797 0.452693 0.030 Uiso 1 1 calc R U . . .
C22D C 0.2958(2) 0.2276(10) 0.4243(3) 0.027(2) Uani 1 1 d . . . . .
H22D H 0.316686 0.166680 0.433185 0.033 Uiso 1 1 calc R U . . .
C23D C 0.1572(3) 0.3484(12) 0.4150(4) 0.041(3) Uani 1 1 d . . . . .
H23J H 0.156850 0.360683 0.379667 0.061(18) Uiso 1 1 calc R U . . .
H23K H 0.164134 0.439101 0.432196 0.061(18) Uiso 1 1 calc R U . . .
H23L H 0.132571 0.319601 0.419676 0.061(18) Uiso 1 1 calc R U . . .
C24D C 0.4207(3) 0.3657(11) 0.3589(3) 0.023(2) Uani 1 1 d . . . . .
C25D C 0.4482(3) 0.3092(11) 0.3786(3) 0.024(2) Uani 1 1 d . . . . .
C26D C 0.4831(2) 0.2455(11) 0.4032(3) 0.017(2) Uani 1 1 d . . . . .
C27D C 0.5056(2) 0.3270(8) 0.4403(3) 0.0197(19) Uani 1 1 d . . . . .
H27D H 0.497631 0.419243 0.448499 0.024 Uiso 1 1 calc R U . . .
C28D C 0.5392(2) 0.2734(9) 0.4649(3) 0.0223(19) Uani 1 1 d . . . . .
H28D H 0.554053 0.327951 0.490315 0.027 Uiso 1 1 calc R U . . .
C29D C 0.5509(3) 0.1398(11) 0.4523(3) 0.018(2) Uani 1 1 d . . . . .
C30D C 0.5280(2) 0.0592(9) 0.4156(3) 0.0209(19) Uani 1 1 d . . . . .
H30D H 0.535399 -0.034201 0.407830 0.025 Uiso 1 1 calc R U . . .
C31D C 0.4951(2) 0.1141(9) 0.3910(3) 0.024(2) Uani 1 1 d . . . . .
H31D H 0.480498 0.060217 0.365214 0.029 Uiso 1 1 calc R U . . .
C32D C 0.6081(3) 0.1700(12) 0.5345(3) 0.030(2) Uani 1 1 d . . . . .
H32J H 0.629506 0.125927 0.555870 0.057(18) Uiso 1 1 calc R U . . .
H32K H 0.588273 0.183076 0.553057 0.057(18) Uiso 1 1 calc R U . . .
H32L H 0.615167 0.263434 0.522990 0.057(18) 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
S1A C20A 1.769(8) . ?
S1A C23A 1.779(10) . ?
S2A C29A 1.763(10) . ?
S2A C32A 1.809(11) . ?
C1A C2A 1.491(13) . ?
C1A C13A 1.488(11) . ?
C1A C14A 1.348(12) . ?
C2A C3A 1.390(12) . ?
C2A C7A 1.407(12) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.385(14) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.377(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.384(12) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.387(13) . ?
C7A C8A 1.467(13) . ?
C8A C9A 1.395(11) . ?
C8A C13A 1.412(13) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.374(13) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.403(14) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.379(11) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.366(13) . ?
C14A C15A 1.478(11) . ?
C14A C24A 1.417(14) . ?
C15A C16A 1.179(12) . ?
C16A C17A 1.440(12) . ?
C17A C18A 1.382(12) . ?
C17A C22A 1.422(11) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.377(10) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.411(11) . ?
C20A C21A 1.370(11) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.384(10) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A C25A 1.219(14) . ?
C25A C26A 1.410(14) . ?
C26A C27A 1.392(11) . ?
C26A C31A 1.400(12) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.376(12) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.411(12) . ?
C29A C30A 1.371(11) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.375(11) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
S1B C20B 1.767(8) . ?
S1B C23B 1.768(10) . ?
S2B C29B 1.760(10) . ?
S2B C32B 1.796(11) . ?
C1B C2B 1.488(13) . ?
C1B C13B 1.481(10) . ?
C1B C14B 1.355(12) . ?
C2B C3B 1.387(12) . ?
C2B C7B 1.415(11) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.382(14) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.394(12) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.395(12) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.370(13) . ?
C7B C8B 1.466(12) . ?
C8B C9B 1.400(11) . ?
C8B C13B 1.414(13) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.389(13) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.402(13) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.390(11) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.380(13) . ?
C14B C15B 1.452(11) . ?
C14B C24B 1.417(14) . ?
C15B C16B 1.189(12) . ?
C16B C17B 1.446(12) . ?
C17B C18B 1.376(13) . ?
C17B C22B 1.390(12) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.406(12) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.387(12) . ?
C20B C21B 1.387(12) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.380(10) . ?
C22B H22B 0.9500 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B C25B 1.230(14) . ?
C25B C26B 1.412(14) . ?
C26B C27B 1.401(12) . ?
C26B C31B 1.385(12) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.386(11) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.380(13) . ?
C29B C30B 1.396(12) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.389(11) . ?
C31B H31B 0.9500 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
S1C C20C 1.767(10) . ?
S1C C23C 1.801(11) . ?
S2C C29C 1.765(8) . ?
S2C C32C 1.816(10) . ?
C1C C2C 1.472(10) . ?
C1C C13C 1.478(13) . ?
C1C C14C 1.374(12) . ?
C2C C3C 1.407(13) . ?
C2C C7C 1.398(13) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.393(12) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.383(14) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.383(13) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.381(11) . ?
C7C C8C 1.445(12) . ?
C8C C9C 1.384(13) . ?
C8C C13C 1.422(11) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.393(12) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.376(12) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.380(13) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.383(12) . ?
C14C C15C 1.457(13) . ?
C14C C24C 1.410(11) . ?
C15C C16C 1.172(13) . ?
C16C C17C 1.466(13) . ?
C17C C18C 1.400(11) . ?
C17C C22C 1.391(11) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.375(11) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.355(12) . ?
C20C C21C 1.414(11) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.383(11) . ?
C22C H22C 0.9500 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24C C25C 1.201(12) . ?
C25C C26C 1.436(11) . ?
C26C C27C 1.416(12) . ?
C26C C31C 1.395(11) . ?
C27C H27C 0.9500 . ?
C27C C28C 1.385(11) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.363(11) . ?
C29C C30C 1.393(11) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.387(10) . ?
C31C H31C 0.9500 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
S1D C20D 1.773(9) . ?
S1D C23D 1.821(10) . ?
S2D C29D 1.770(10) . ?
S2D C32D 1.791(10) . ?
C1D C2D 1.482(13) . ?
C1D C13D 1.496(10) . ?
C1D C14D 1.362(12) . ?
C2D C3D 1.413(12) . ?
C2D C7D 1.383(12) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.396(13) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.381(12) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.391(12) . ?
C6D H6D 0.9500 . ?
C6D C7D 1.402(14) . ?
C7D C8D 1.468(12) . ?
C8D C9D 1.375(11) . ?
C8D C13D 1.403(13) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.391(13) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.362(13) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.394(11) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.399(12) . ?
C14D C15D 1.437(12) . ?
C14D C24D 1.457(14) . ?
C15D C16D 1.195(12) . ?
C16D C17D 1.430(12) . ?
C17D C18D 1.403(13) . ?
C17D C22D 1.390(12) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.376(11) . ?
C19D H19D 0.9500 . ?
C19D C20D 1.369(12) . ?
C20D C21D 1.402(12) . ?
C21D H21D 0.9500 . ?
C21D C22D 1.367(11) . ?
C22D H22D 0.9500 . ?
C23D H23J 0.9800 . ?
C23D H23K 0.9800 . ?
C23D H23L 0.9800 . ?
C24D C25D 1.176(14) . ?
C25D C26D 1.461(13) . ?
C26D C27D 1.409(12) . ?
C26D C31D 1.367(12) . ?
C27D H27D 0.9500 . ?
C27D C28D 1.386(11) . ?
C28D H28D 0.9500 . ?
C28D C29D 1.385(12) . ?
C29D C30D 1.404(12) . ?
C30D H30D 0.9500 . ?
C30D C31D 1.369(11) . ?
C31D H31D 0.9500 . ?
C32D H32J 0.9800 . ?
C32D H32K 0.9800 . ?
C32D H32L 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
C20A S1A C23A 103.4(4) . . ?
C29A S2A C32A 102.0(5) . . ?
C13A C1A C2A 105.9(7) . . ?
C14A C1A C2A 127.5(7) . . ?
C14A C1A C13A 126.6(9) . . ?
C3A C2A C1A 132.7(8) . . ?
C3A C2A C7A 118.7(9) . . ?
C7A C2A C1A 108.6(7) . . ?
C2A C3A H3A 120.4 . . ?
C4A C3A C2A 119.2(8) . . ?
C4A C3A H3A 120.4 . . ?
C3A C4A H4A 119.1 . . ?
C5A C4A C3A 121.7(8) . . ?
C5A C4A H4A 119.1 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0(10) . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 120.6 . . ?
C5A C6A C7A 118.9(8) . . ?
C7A C6A H6A 120.6 . . ?
C2A C7A C8A 108.3(8) . . ?
C6A C7A C2A 121.4(8) . . ?
C6A C7A C8A 130.3(8) . . ?
C9A C8A C7A 129.6(9) . . ?
C9A C8A C13A 121.0(9) . . ?
C13A C8A C7A 109.4(7) . . ?
C8A C9A H9A 120.8 . . ?
C10A C9A C8A 118.4(9) . . ?
C10A C9A H9A 120.8 . . ?
C9A C10A H10A 119.6 . . ?
C9A C10A C11A 120.9(8) . . ?
C11A C10A H10A 119.6 . . ?
C10A C11A H11A 120.1 . . ?
C12A C11A C10A 119.9(9) . . ?
C12A C11A H11A 120.1 . . ?
C11A C12A H12A 119.7 . . ?
C13A C12A C11A 120.7(10) . . ?
C13A C12A H12A 119.7 . . ?
C8A C13A C1A 107.8(8) . . ?
C12A C13A C1A 132.9(9) . . ?
C12A C13A C8A 119.1(7) . . ?
C1A C14A C15A 122.9(9) . . ?
C1A C14A C24A 124.0(8) . . ?
C24A C14A C15A 113.0(8) . . ?
C16A C15A C14A 174.9(11) . . ?
C15A C16A C17A 174.9(10) . . ?
C18A C17A C16A 118.9(8) . . ?
C18A C17A C22A 118.4(7) . . ?
C22A C17A C16A 122.7(8) . . ?
C17A C18A H18A 119.3 . . ?
C19A C18A C17A 121.4(7) . . ?
C19A C18A H18A 119.3 . . ?
C18A C19A H19A 120.1 . . ?
C18A C19A C20A 119.9(8) . . ?
C20A C19A H19A 120.1 . . ?
C19A C20A S1A 123.6(7) . . ?
C21A C20A S1A 117.0(6) . . ?
C21A C20A C19A 119.3(7) . . ?
C20A C21A H21A 119.4 . . ?
C20A C21A C22A 121.1(7) . . ?
C22A C21A H21A 119.4 . . ?
C17A C22A H22A 120.1 . . ?
C21A C22A C17A 119.8(7) . . ?
C21A C22A H22A 120.1 . . ?
S1A C23A H23A 109.5 . . ?
S1A C23A H23B 109.5 . . ?
S1A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C25A C24A C14A 176.1(10) . . ?
C24A C25A C26A 171.1(11) . . ?
C27A C26A C25A 122.3(8) . . ?
C27A C26A C31A 117.3(8) . . ?
C31A C26A C25A 120.4(7) . . ?
C26A C27A H27A 119.5 . . ?
C28A C27A C26A 121.0(8) . . ?
C28A C27A H27A 119.5 . . ?
C27A C28A H28A 119.5 . . ?
C27A C28A C29A 120.9(7) . . ?
C29A C28A H28A 119.5 . . ?
C28A C29A S2A 115.9(6) . . ?
C30A C29A S2A 126.3(8) . . ?
C30A C29A C28A 117.9(8) . . ?
C29A C30A H30A 119.4 . . ?
C29A C30A C31A 121.2(8) . . ?
C31A C30A H30A 119.4 . . ?
C26A C31A H31A 119.2 . . ?
C30A C31A C26A 121.6(7) . . ?
C30A C31A H31A 119.2 . . ?
S2A C32A H32A 109.5 . . ?
S2A C32A H32B 109.5 . . ?
S2A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C20B S1B C23B 102.4(4) . . ?
C29B S2B C32B 104.3(5) . . ?
C13B C1B C2B 105.6(7) . . ?
C14B C1B C2B 128.5(7) . . ?
C14B C1B C13B 125.7(8) . . ?
C3B C2B C1B 132.9(8) . . ?
C3B C2B C7B 118.1(9) . . ?
C7B C2B C1B 109.0(7) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.1(8) . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 119.5 . . ?
C3B C4B C5B 121.0(9) . . ?
C5B C4B H4B 119.5 . . ?
C4B C5B H5B 120.3 . . ?
C6B C5B C4B 119.5(9) . . ?
C6B C5B H5B 120.3 . . ?
C5B C6B H6B 120.4 . . ?
C7B C6B C5B 119.2(8) . . ?
C7B C6B H6B 120.4 . . ?
C2B C7B C8B 107.7(8) . . ?
C6B C7B C2B 121.9(8) . . ?
C6B C7B C8B 130.3(8) . . ?
C9B C8B C7B 129.0(9) . . ?
C9B C8B C13B 121.6(8) . . ?
C13B C8B C7B 109.3(7) . . ?
C8B C9B H9B 120.8 . . ?
C10B C9B C8B 118.3(9) . . ?
C10B C9B H9B 120.8 . . ?
C9B C10B H10B 119.6 . . ?
C9B C10B C11B 120.8(8) . . ?
C11B C10B H10B 119.6 . . ?
C10B C11B H11B 120.1 . . ?
C12B C11B C10B 119.8(9) . . ?
C12B C11B H11B 120.1 . . ?
C11B C12B H12B 119.5 . . ?
C13B C12B C11B 121.1(9) . . ?
C13B C12B H12B 119.5 . . ?
C8B C13B C1B 108.2(8) . . ?
C12B C13B C1B 133.3(9) . . ?
C12B C13B C8B 118.3(7) . . ?
C1B C14B C15B 122.6(9) . . ?
C1B C14B C24B 122.1(7) . . ?
C24B C14B C15B 115.3(8) . . ?
C16B C15B C14B 175.5(11) . . ?
C15B C16B C17B 173.5(10) . . ?
C18B C17B C16B 119.5(9) . . ?
C18B C17B C22B 118.4(8) . . ?
C22B C17B C16B 122.0(9) . . ?
C17B C18B H18B 119.5 . . ?
C17B C18B C19B 121.0(9) . . ?
C19B C18B H18B 119.5 . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B C18B 119.6(9) . . ?
C20B C19B H19B 120.2 . . ?
C19B C20B S1B 123.1(7) . . ?
C19B C20B C21B 119.5(8) . . ?
C21B C20B S1B 117.4(7) . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0(8) . . ?
C22B C21B H21B 120.0 . . ?
C17B C22B H22B 119.3 . . ?
C21B C22B C17B 121.3(8) . . ?
C21B C22B H22B 119.3 . . ?
S1B C23B H23D 109.5 . . ?
S1B C23B H23E 109.5 . . ?
S1B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25B C24B C14B 176.4(10) . . ?
C24B C25B C26B 174.1(10) . . ?
C27B C26B C25B 121.2(8) . . ?
C31B C26B C25B 120.9(8) . . ?
C31B C26B C27B 117.8(9) . . ?
C26B C27B H27B 119.8 . . ?
C28B C27B C26B 120.3(8) . . ?
C28B C27B H27B 119.8 . . ?
C27B C28B H28B 119.0 . . ?
C29B C28B C27B 122.0(8) . . ?
C29B C28B H28B 119.0 . . ?
C28B C29B S2B 117.8(7) . . ?
C28B C29B C30B 117.6(8) . . ?
C30B C29B S2B 124.6(7) . . ?
C29B C30B H30B 119.6 . . ?
C31B C30B C29B 120.8(8) . . ?
C31B C30B H30B 119.6 . . ?
C26B C31B C30B 121.4(8) . . ?
C26B C31B H31B 119.3 . . ?
C30B C31B H31B 119.3 . . ?
S2B C32B H32D 109.5 . . ?
S2B C32B H32E 109.5 . . ?
S2B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C20C S1C C23C 104.0(5) . . ?
C29C S2C C32C 103.2(4) . . ?
C2C C1C C13C 105.9(7) . . ?
C14C C1C C2C 127.9(9) . . ?
C14C C1C C13C 126.1(7) . . ?
C3C C2C C1C 131.2(9) . . ?
C7C C2C C1C 108.9(8) . . ?
C7C C2C C3C 119.8(7) . . ?
C2C C3C H3C 121.3 . . ?
C4C C3C C2C 117.4(9) . . ?
C4C C3C H3C 121.3 . . ?
C3C C4C H4C 118.7 . . ?
C5C C4C C3C 122.5(9) . . ?
C5C C4C H4C 118.7 . . ?
C4C C5C H5C 120.3 . . ?
C6C C5C C4C 119.5(8) . . ?
C6C C5C H5C 120.3 . . ?
C5C C6C H6C 120.2 . . ?
C7C C6C C5C 119.5(9) . . ?
C7C C6C H6C 120.2 . . ?
C2C C7C C8C 108.7(7) . . ?
C6C C7C C2C 121.1(9) . . ?
C6C C7C C8C 130.1(9) . . ?
C9C C8C C7C 130.4(8) . . ?
C9C C8C C13C 120.7(8) . . ?
C13C C8C C7C 108.9(8) . . ?
C8C C9C H9C 120.4 . . ?
C8C C9C C10C 119.2(8) . . ?
C10C C9C H9C 120.4 . . ?
C9C C10C H10C 120.2 . . ?
C11C C10C C9C 119.6(9) . . ?
C11C C10C H10C 120.2 . . ?
C10C C11C H11C 118.9 . . ?
C10C C11C C12C 122.1(8) . . ?
C12C C11C H11C 118.9 . . ?
C11C C12C H12C 120.4 . . ?
C11C C12C C13C 119.3(8) . . ?
C13C C12C H12C 120.4 . . ?
C8C C13C C1C 107.5(7) . . ?
C12C C13C C1C 133.4(8) . . ?
C12C C13C C8C 119.0(8) . . ?
C1C C14C C15C 121.6(7) . . ?
C1C C14C C24C 123.4(8) . . ?
C24C C14C C15C 114.9(8) . . ?
C16C C15C C14C 175.4(10) . . ?
C15C C16C C17C 174.6(10) . . ?
C18C C17C C16C 120.7(8) . . ?
C22C C17C C16C 120.4(7) . . ?
C22C C17C C18C 118.4(8) . . ?
C17C C18C H18C 120.3 . . ?
C19C C18C C17C 119.4(8) . . ?
C19C C18C H18C 120.3 . . ?
C18C C19C H19C 118.7 . . ?
C20C C19C C18C 122.7(7) . . ?
C20C C19C H19C 118.7 . . ?
C19C C20C S1C 118.4(6) . . ?
C19C C20C C21C 119.0(8) . . ?
C21C C20C S1C 122.6(7) . . ?
C20C C21C H21C 120.6 . . ?
C22C C21C C20C 118.8(8) . . ?
C22C C21C H21C 120.6 . . ?
C17C C22C H22C 119.2 . . ?
C21C C22C C17C 121.7(7) . . ?
C21C C22C H22C 119.2 . . ?
S1C C23C H23G 109.5 . . ?
S1C C23C H23H 109.5 . . ?
S1C C23C H23I 109.5 . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C25C C24C C14C 174.4(10) . . ?
C24C C25C C26C 171.6(10) . . ?
C27C C26C C25C 119.2(8) . . ?
C31C C26C C25C 123.1(8) . . ?
C31C C26C C27C 117.7(7) . . ?
C26C C27C H27C 119.9 . . ?
C28C C27C C26C 120.2(8) . . ?
C28C C27C H27C 119.9 . . ?
C27C C28C H28C 119.3 . . ?
C29C C28C C27C 121.4(8) . . ?
C29C C28C H28C 119.3 . . ?
C28C C29C S2C 124.7(7) . . ?
C28C C29C C30C 119.3(7) . . ?
C30C C29C S2C 116.0(6) . . ?
C29C C30C H30C 119.9 . . ?
C31C C30C C29C 120.3(7) . . ?
C31C C30C H30C 119.9 . . ?
C26C C31C H31C 119.5 . . ?
C30C C31C C26C 121.0(8) . . ?
C30C C31C H31C 119.5 . . ?
S2C C32C H32G 109.5 . . ?
S2C C32C H32H 109.5 . . ?
S2C C32C H32I 109.5 . . ?
H32G C32C H32H 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C20D S1D C23D 102.2(5) . . ?
C29D S2D C32D 103.4(5) . . ?
C2D C1D C13D 104.3(7) . . ?
C14D C1D C2D 128.0(8) . . ?
C14D C1D C13D 127.6(8) . . ?
C3D C2D C1D 130.1(8) . . ?
C7D C2D C1D 109.6(7) . . ?
C7D C2D C3D 119.9(9) . . ?
C2D C3D H3D 121.2 . . ?
C4D C3D C2D 117.6(8) . . ?
C4D C3D H3D 121.2 . . ?
C3D C4D H4D 119.2 . . ?
C5D C4D C3D 121.6(8) . . ?
C5D C4D H4D 119.2 . . ?
C4D C5D H5D 119.4 . . ?
C4D C5D C6D 121.2(9) . . ?
C6D C5D H5D 119.4 . . ?
C5D C6D H6D 121.4 . . ?
C5D C6D C7D 117.3(8) . . ?
C7D C6D H6D 121.4 . . ?
C2D C7D C6D 122.2(8) . . ?
C2D C7D C8D 108.8(8) . . ?
C6D C7D C8D 128.9(8) . . ?
C9D C8D C7D 130.7(9) . . ?
C9D C8D C13D 121.1(9) . . ?
C13D C8D C7D 108.1(7) . . ?
C8D C9D H9D 120.6 . . ?
C8D C9D C10D 118.8(9) . . ?
C10D C9D H9D 120.6 . . ?
C9D C10D H10D 119.7 . . ?
C11D C10D C9D 120.6(8) . . ?
C11D C10D H10D 119.7 . . ?
C10D C11D H11D 119.1 . . ?
C10D C11D C12D 121.8(9) . . ?
C12D C11D H11D 119.1 . . ?
C11D C12D H12D 121.0 . . ?
C11D C12D C13D 118.0(9) . . ?
C13D C12D H12D 121.0 . . ?
C8D C13D C1D 108.8(8) . . ?
C12D C13D C1D 131.6(9) . . ?
C12D C13D C8D 119.5(7) . . ?
C1D C14D C15D 124.0(9) . . ?
C1D C14D C24D 122.6(8) . . ?
C15D C14D C24D 113.4(8) . . ?
C16D C15D C14D 174.9(10) . . ?
C15D C16D C17D 171.5(10) . . ?
C18D C17D C16D 120.6(9) . . ?
C22D C17D C16D 122.1(9) . . ?
C22D C17D C18D 117.2(8) . . ?
C17D C18D H18D 119.4 . . ?
C19D C18D C17D 121.1(8) . . ?
C19D C18D H18D 119.4 . . ?
C18D C19D H19D 119.5 . . ?
C20D C19D C18D 121.1(8) . . ?
C20D C19D H19D 119.5 . . ?
C19D C20D S1D 125.4(7) . . ?
C19D C20D C21D 118.4(8) . . ?
C21D C20D S1D 116.2(7) . . ?
C20D C21D H21D 119.6 . . ?
C22D C21D C20D 120.7(8) . . ?
C22D C21D H21D 119.6 . . ?
C17D C22D H22D 119.3 . . ?
C21D C22D C17D 121.5(8) . . ?
C21D C22D H22D 119.3 . . ?
S1D C23D H23J 109.5 . . ?
S1D C23D H23K 109.5 . . ?
S1D C23D H23L 109.5 . . ?
H23J C23D H23K 109.5 . . ?
H23J C23D H23L 109.5 . . ?
H23K C23D H23L 109.5 . . ?
C25D C24D C14D 176.9(11) . . ?
C24D C25D C26D 177.4(11) . . ?
C27D C26D C25D 117.3(8) . . ?
C31D C26D C25D 123.4(8) . . ?
C31D C26D C27D 119.2(8) . . ?
C26D C27D H27D 119.8 . . ?
C28D C27D C26D 120.4(8) . . ?
C28D C27D H27D 119.8 . . ?
C27D C28D H28D 120.2 . . ?
C29D C28D C27D 119.7(8) . . ?
C29D C28D H28D 120.2 . . ?
C28D C29D S2D 124.2(7) . . ?
C28D C29D C30D 119.2(9) . . ?
C30D C29D S2D 116.4(7) . . ?
C29D C30D H30D 119.7 . . ?
C31D C30D C29D 120.5(8) . . ?
C31D C30D H30D 119.7 . . ?
C26D C31D C30D 120.8(8) . . ?
C26D C31D H31D 119.6 . . ?
C30D C31D H31D 119.6 . . ?
S2D C32D H32J 109.5 . . ?
S2D C32D H32K 109.5 . . ?
S2D C32D H32L 109.5 . . ?
H32J C32D H32K 109.5 . . ?
H32J C32D H32L 109.5 . . ?
H32K C32D H32L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1A C20A C21A C22A 178.7(7) . . . . ?
S2A C29A C30A C31A -178.8(7) . . . . ?
C1A C2A C3A C4A -178.6(9) . . . . ?
C1A C2A C7A C6A 179.5(9) . . . . ?
C1A C2A C7A C8A 0.1(10) . . . . ?
C2A C1A C13A C8A 1.6(10) . . . . ?
C2A C1A C13A C12A 175.5(10) . . . . ?
C2A C1A C14A C15A -9.2(15) . . . . ?
C2A C1A C14A C24A 173.0(9) . . . . ?
C2A C3A C4A C5A -2.6(15) . . . . ?
C2A C7A C8A C9A -179.6(10) . . . . ?
C2A C7A C8A C13A 0.9(11) . . . . ?
C3A C2A C7A C6A -2.0(14) . . . . ?
C3A C2A C7A C8A 178.6(8) . . . . ?
C3A C4A C5A C6A 0.3(15) . . . . ?
C4A C5A C6A C7A 1.1(14) . . . . ?
C5A C6A C7A C2A -0.2(14) . . . . ?
C5A C6A C7A C8A 179.0(10) . . . . ?
C6A C7A C8A C9A 1.1(18) . . . . ?
C6A C7A C8A C13A -178.3(10) . . . . ?
C7A C2A C3A C4A 3.3(14) . . . . ?
C7A C8A C9A C10A 177.8(10) . . . . ?
C7A C8A C13A C1A -1.6(10) . . . . ?
C7A C8A C13A C12A -176.5(9) . . . . ?
C8A C9A C10A C11A 2.1(15) . . . . ?
C9A C8A C13A C1A 178.9(9) . . . . ?
C9A C8A C13A C12A 4.0(14) . . . . ?
C9A C10A C11A C12A -2.6(16) . . . . ?
C10A C11A C12A C13A 3.8(15) . . . . ?
C11A C12A C13A C1A -177.8(10) . . . . ?
C11A C12A C13A C8A -4.5(14) . . . . ?
C13A C1A C2A C3A -179.3(10) . . . . ?
C13A C1A C2A C7A -1.0(10) . . . . ?
C13A C1A C14A C15A 173.3(9) . . . . ?
C13A C1A C14A C24A -4.5(15) . . . . ?
C13A C8A C9A C10A -2.9(14) . . . . ?
C14A C1A C2A C3A 2.9(17) . . . . ?
C14A C1A C2A C7A -178.9(9) . . . . ?
C14A C1A C13A C8A 179.5(9) . . . . ?
C14A C1A C13A C12A -6.6(17) . . . . ?
C16A C17A C18A C19A 179.4(8) . . . . ?
C16A C17A C22A C21A -179.1(9) . . . . ?
C17A C18A C19A C20A 0.8(13) . . . . ?
C18A C17A C22A C21A 0.4(13) . . . . ?
C18A C19A C20A S1A -178.1(7) . . . . ?
C18A C19A C20A C21A -1.8(13) . . . . ?
C19A C20A C21A C22A 2.0(13) . . . . ?
C20A C21A C22A C17A -1.4(13) . . . . ?
C22A C17A C18A C19A -0.1(13) . . . . ?
C23A S1A C20A C19A 5.3(10) . . . . ?
C23A S1A C20A C21A -171.2(8) . . . . ?
C25A C26A C27A C28A -172.8(9) . . . . ?
C25A C26A C31A C30A 173.5(8) . . . . ?
C26A C27A C28A C29A -2.7(14) . . . . ?
C27A C26A C31A C30A -4.0(13) . . . . ?
C27A C28A C29A S2A 179.5(7) . . . . ?
C27A C28A C29A C30A -0.1(13) . . . . ?
C28A C29A C30A C31A 0.8(13) . . . . ?
C29A C30A C31A C26A 1.3(13) . . . . ?
C31A C26A C27A C28A 4.6(13) . . . . ?
C32A S2A C29A C28A -171.7(8) . . . . ?
C32A S2A C29A C30A 7.8(10) . . . . ?
S1B C20B C21B C22B -178.9(6) . . . . ?
S2B C29B C30B C31B 178.4(6) . . . . ?
C1B C2B C3B C4B -177.2(9) . . . . ?
C1B C2B C7B C6B 177.2(8) . . . . ?
C1B C2B C7B C8B 0.0(10) . . . . ?
C2B C1B C13B C8B -0.8(10) . . . . ?
C2B C1B C13B C12B 175.2(10) . . . . ?
C2B C1B C14B C15B -10.8(15) . . . . ?
C2B C1B C14B C24B 171.8(9) . . . . ?
C2B C3B C4B C5B -4.8(15) . . . . ?
C2B C7B C8B C9B -179.1(9) . . . . ?
C2B C7B C8B C13B -0.5(10) . . . . ?
C3B C2B C7B C6B -4.8(14) . . . . ?
C3B C2B C7B C8B 178.0(8) . . . . ?
C3B C4B C5B C6B 3.4(15) . . . . ?
C4B C5B C6B C7B -2.7(14) . . . . ?
C5B C6B C7B C2B 3.5(14) . . . . ?
C5B C6B C7B C8B 180.0(10) . . . . ?
C6B C7B C8B C9B 4.0(17) . . . . ?
C6B C7B C8B C13B -177.4(10) . . . . ?
C7B C2B C3B C4B 5.4(14) . . . . ?
C7B C8B C9B C10B 178.1(9) . . . . ?
C7B C8B C13B C1B 0.8(10) . . . . ?
C7B C8B C13B C12B -175.9(8) . . . . ?
C8B C9B C10B C11B -0.4(14) . . . . ?
C9B C8B C13B C1B 179.5(9) . . . . ?
C9B C8B C13B C12B 2.8(14) . . . . ?
C9B C10B C11B C12B -1.3(14) . . . . ?
C10B C11B C12B C13B 3.9(14) . . . . ?
C11B C12B C13B C1B 179.7(10) . . . . ?
C11B C12B C13B C8B -4.6(14) . . . . ?
C13B C1B C2B C3B -177.1(10) . . . . ?
C13B C1B C2B C7B 0.5(10) . . . . ?
C13B C1B C14B C15B 175.1(9) . . . . ?
C13B C1B C14B C24B -2.3(15) . . . . ?
C13B C8B C9B C10B -0.3(14) . . . . ?
C14B C1B C2B C3B 7.8(16) . . . . ?
C14B C1B C2B C7B -174.6(9) . . . . ?
C14B C1B C13B C8B 174.4(9) . . . . ?
C14B C1B C13B C12B -9.5(17) . . . . ?
C16B C17B C18B C19B -173.9(9) . . . . ?
C16B C17B C22B C21B 174.8(9) . . . . ?
C17B C18B C19B C20B -0.6(15) . . . . ?
C18B C17B C22B C21B -2.8(14) . . . . ?
C18B C19B C20B S1B -180.0(7) . . . . ?
C18B C19B C20B C21B -3.5(13) . . . . ?
C19B C20B C21B C22B 4.4(12) . . . . ?
C20B C21B C22B C17B -1.3(13) . . . . ?
C22B C17B C18B C19B 3.7(15) . . . . ?
C23B S1B C20B C19B -4.7(9) . . . . ?
C23B S1B C20B C21B 178.7(7) . . . . ?
C25B C26B C27B C28B 178.1(8) . . . . ?
C25B C26B C31B C30B -178.7(8) . . . . ?
C26B C27B C28B C29B -2.0(12) . . . . ?
C27B C26B C31B C30B -2.7(12) . . . . ?
C27B C28B C29B S2B -178.8(6) . . . . ?
C27B C28B C29B C30B 2.4(12) . . . . ?
C28B C29B C30B C31B -2.9(12) . . . . ?
C29B C30B C31B C26B 3.1(12) . . . . ?
C31B C26B C27B C28B 2.1(11) . . . . ?
C32B S2B C29B C28B 170.7(7) . . . . ?
C32B S2B C29B C30B -10.5(8) . . . . ?
S1C C20C C21C C22C 179.5(7) . . . . ?
S2C C29C C30C C31C 178.6(6) . . . . ?
C1C C2C C3C C4C 178.4(10) . . . . ?
C1C C2C C7C C6C 178.7(9) . . . . ?
C1C C2C C7C C8C -0.8(10) . . . . ?
C2C C1C C13C C8C -2.3(10) . . . . ?
C2C C1C C13C C12C -179.3(10) . . . . ?
C2C C1C C14C C15C 4.5(15) . . . . ?
C2C C1C C14C C24C -176.8(9) . . . . ?
C2C C3C C4C C5C 2.5(15) . . . . ?
C2C C7C C8C C9C 179.2(9) . . . . ?
C2C C7C C8C C13C -0.7(10) . . . . ?
C3C C2C C7C C6C -2.6(14) . . . . ?
C3C C2C C7C C8C 177.9(9) . . . . ?
C3C C4C C5C C6C -2.4(15) . . . . ?
C4C C5C C6C C7C -0.3(14) . . . . ?
C5C C6C C7C C2C 2.8(14) . . . . ?
C5C C6C C7C C8C -177.9(9) . . . . ?
C6C C7C C8C C9C -0.2(17) . . . . ?
C6C C7C C8C C13C 179.9(9) . . . . ?
C7C C2C C3C C4C 0.1(14) . . . . ?
C7C C8C C9C C10C 179.1(9) . . . . ?
C7C C8C C13C C1C 1.9(10) . . . . ?
C7C C8C C13C C12C 179.4(8) . . . . ?
C8C C9C C10C C11C 0.9(14) . . . . ?
C9C C8C C13C C1C -178.0(8) . . . . ?
C9C C8C C13C C12C -0.5(13) . . . . ?
C9C C10C C11C C12C 0.6(15) . . . . ?
C10C C11C C12C C13C -2.1(15) . . . . ?
C11C C12C C13C C1C 178.7(9) . . . . ?
C11C C12C C13C C8C 2.0(14) . . . . ?
C13C C1C C2C C3C -176.6(10) . . . . ?
C13C C1C C2C C7C 1.9(10) . . . . ?
C13C C1C C14C C15C -171.1(9) . . . . ?
C13C C1C C14C C24C 7.6(15) . . . . ?
C13C C8C C9C C10C -0.9(14) . . . . ?
C14C C1C C2C C3C 7.2(17) . . . . ?
C14C C1C C2C C7C -174.4(9) . . . . ?
C14C C1C C13C C8C 174.0(9) . . . . ?
C14C C1C C13C C12C -2.9(17) . . . . ?
C16C C17C C18C C19C 171.5(8) . . . . ?
C16C C17C C22C C21C -172.0(8) . . . . ?
C17C C18C C19C C20C -0.9(13) . . . . ?
C18C C17C C22C C21C -0.2(13) . . . . ?
C18C C19C C20C S1C -179.8(7) . . . . ?
C18C C19C C20C C21C 2.5(14) . . . . ?
C19C C20C C21C C22C -2.8(13) . . . . ?
C20C C21C C22C C17C 1.8(13) . . . . ?
C22C C17C C18C C19C -0.3(13) . . . . ?
C23C S1C C20C C19C 172.9(8) . . . . ?
C23C S1C C20C C21C -9.4(9) . . . . ?
C25C C26C C27C C28C -179.4(8) . . . . ?
C25C C26C C31C C30C 177.4(9) . . . . ?
C26C C27C C28C C29C 2.6(13) . . . . ?
C27C C26C C31C C30C 0.5(13) . . . . ?
C27C C28C C29C S2C 179.5(7) . . . . ?
C27C C28C C29C C30C -0.9(13) . . . . ?
C28C C29C C30C C31C -1.1(13) . . . . ?
C29C C30C C31C C26C 1.3(13) . . . . ?
C31C C26C C27C C28C -2.4(13) . . . . ?
C32C S2C C29C C28C -8.1(9) . . . . ?
C32C S2C C29C C30C 172.3(7) . . . . ?
S1D C20D C21D C22D 177.7(6) . . . . ?
S2D C29D C30D C31D 178.7(6) . . . . ?
C1D C2D C3D C4D 175.7(9) . . . . ?
C1D C2D C7D C6D -175.3(9) . . . . ?
C1D C2D C7D C8D 5.9(11) . . . . ?
C2D C1D C13D C8D 2.0(10) . . . . ?
C2D C1D C13D C12D -176.9(10) . . . . ?
C2D C1D C14D C15D 3.7(16) . . . . ?
C2D C1D C14D C24D -175.6(9) . . . . ?
C2D C3D C4D C5D -4.6(15) . . . . ?
C2D C7D C8D C9D 172.1(10) . . . . ?
C2D C7D C8D C13D -4.6(11) . . . . ?
C3D C2D C7D C6D -1.5(15) . . . . ?
C3D C2D C7D C8D 179.6(8) . . . . ?
C3D C4D C5D C6D 3.8(15) . . . . ?
C4D C5D C6D C7D -1.6(15) . . . . ?
C5D C6D C7D C2D 0.6(14) . . . . ?
C5D C6D C7D C8D 179.2(9) . . . . ?
C6D C7D C8D C9D -6.6(17) . . . . ?
C6D C7D C8D C13D 176.7(10) . . . . ?
C7D C2D C3D C4D 3.4(14) . . . . ?
C7D C8D C9D C10D -177.8(9) . . . . ?
C7D C8D C13D C1D 1.4(10) . . . . ?
C7D C8D C13D C12D -179.6(9) . . . . ?
C8D C9D C10D C11D 0.6(14) . . . . ?
C9D C8D C13D C1D -175.6(9) . . . . ?
C9D C8D C13D C12D 3.3(14) . . . . ?
C9D C10D C11D C12D -1.6(14) . . . . ?
C10D C11D C12D C13D 3.4(14) . . . . ?
C11D C12D C13D C1D 174.5(9) . . . . ?
C11D C12D C13D C8D -4.2(14) . . . . ?
C13D C1D C2D C3D -177.8(10) . . . . ?
C13D C1D C2D C7D -4.9(10) . . . . ?
C13D C1D C14D C15D -171.3(9) . . . . ?
C13D C1D C14D C24D 9.4(16) . . . . ?
C13D C8D C9D C10D -1.5(14) . . . . ?
C14D C1D C2D C3D 6.4(17) . . . . ?
C14D C1D C2D C7D 179.3(10) . . . . ?
C14D C1D C13D C8D 177.9(9) . . . . ?
C14D C1D C13D C12D -1.0(17) . . . . ?
C16D C17D C18D C19D 173.4(9) . . . . ?
C16D C17D C22D C21D -173.7(9) . . . . ?
C17D C18D C19D C20D 1.8(14) . . . . ?
C18D C17D C22D C21D 2.7(13) . . . . ?
C18D C19D C20D S1D -177.9(7) . . . . ?
C18D C19D C20D C21D 0.0(13) . . . . ?
C19D C20D C21D C22D -0.3(13) . . . . ?
C20D C21D C22D C17D -1.1(13) . . . . ?
C22D C17D C18D C19D -3.1(14) . . . . ?
C23D S1D C20D C19D 1.7(9) . . . . ?
C23D S1D C20D C21D -176.2(7) . . . . ?
C25D C26D C27D C28D -179.6(7) . . . . ?
C25D C26D C31D C30D -179.5(8) . . . . ?
C26D C27D C28D C29D 1.0(11) . . . . ?
C27D C26D C31D C30D 2.3(12) . . . . ?
C27D C28D C29D S2D -177.3(6) . . . . ?
C27D C28D C29D C30D -1.7(12) . . . . ?
C28D C29D C30D C31D 2.7(12) . . . . ?
C29D C30D C31D C26D -3.0(12) . . . . ?
C31D C26D C27D C28D -1.3(11) . . . . ?
C32D S2D C29D C28D 8.4(8) . . . . ?
C32D S2D C29D C30D -167.3(6) . . . . ?

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.61(11) ref 1 0 0 0 1 0 0 0 1
2 0.39(11) mt_II -1 0 0 0 -1 0 0 0 -1

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'

#===END
_exptl_crystal_recrystallization_method 
'diffusion of n-pentane into chloroform solution'
