# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_EH-5T-TTC
_database_code_depnum_ccdc_archive 'CCDC 1856815'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2018-07-19 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

#2016ncs0601

_audit_creation_date             2016-09-30
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H92 S14'
_chemical_formula_sum            'C76 H92 S14'
_chemical_formula_weight         1454.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 H92 S14'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8658(8)
_cell_length_b                   24.1932(7)
_cell_length_c                   9.1640(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.116(5)
_cell_angle_gamma                90
_cell_volume                     3681.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5790
_cell_measurement_theta_min      2.1260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            52641
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  45.00   1.00   80.00    --  -13.00   0.00   0.00  126
  2  ω    -83.00 -33.00   1.00   80.00    --  -13.00 -72.00-180.00   50
  3  ω    -76.00  23.00   1.00   80.00    --  -13.00 -72.00   0.00   99
  4  ω     -5.00  15.00   1.00   80.00    --  -13.00 -63.00-150.00   20
  5  ω      1.00  21.00   1.00   80.00    --  -13.00 -72.00  30.00   20
  6  ω    -88.00  50.00   1.00   80.00    --  -13.00   0.00  90.00  138
  7  ω   -103.00   7.00   1.00   80.00    --  -13.00 -72.00 -90.00  110
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0220929000
_diffrn_orient_matrix_UB_12      -0.0249139000
_diffrn_orient_matrix_UB_13      -0.0152041000
_diffrn_orient_matrix_UB_21      -0.0362156000
_diffrn_orient_matrix_UB_22      0.0153982000
_diffrn_orient_matrix_UB_23      -0.0176663000
_diffrn_orient_matrix_UB_31      0.0051493000
_diffrn_orient_matrix_UB_32      0.0014077000
_diffrn_orient_matrix_UB_33      -0.0750436000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4791
_reflns_number_total             8374
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8374
_refine_ls_number_restraints     398
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.012
_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)+(0.1040P)²+2.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.2043
_refine_special_details          
'There is disorder in the alkyl side arms. As such various geometrical (DFIX, SADI, SAME, BUMP) and displacement (RIGU) restraints were employed.'
_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) groups
2. Restrained distances
 C26-C27 = C27-C28 = C25-C26
 1.54 with sigma of 0.02
 C25-C26 \\sim C25-C26A
 with sigma of 0.02
3. 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
4. Same fragment restrains
{C26, C27, C28} sigma for 1-2: 0.02, 1-3: 0.04
as
{C26A, C27A, C28A}
5. Others
 Sof(H34C)=Sof(H34D)=Sof(H34E)=Sof(H38D)=Sof(H38E)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(1)
 Sof(H34A)=Sof(H34B)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=
 Sof(H27D)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C24(H24), C32(H32)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C25(H25A,H25B), C25(H25C,H25D), C26(H26A,H26B), C27(H27A,
 H27B), C26A(H26C,H26D), C27A(H27C,H27D), C29(H29A,H29B), C31(H31A,H31B),
 C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B), C38(H38D,H38E), C35(H35A,H35B),
  C39(H39A,H39B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C15(H15), C16(H16), C20(H20)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C28A(H28D,H28E,
 H28F), C30(H30A,H30B,H30C), C34(H34C,H34D,H34E), C38(H38A,H38B,H38C), C36(H36A,
 H36B,H36C), C40(H40A,H40B,H40C)
;
_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 0.67195(8) 0.62175(5) -0.13805(15) 0.0763(4) Uani 1 1 d . U . . .
S2 S 0.61743(7) 0.61797(3) 0.18192(13) 0.0607(3) Uani 1 1 d . U . . .
S3 S 0.52979(7) 0.67604(3) 0.57630(13) 0.0597(3) Uani 1 1 d . U . . .
S4 S 0.39720(7) 0.59397(3) 0.88510(13) 0.0617(3) Uani 1 1 d . U . . .
S5 S 0.34738(7) 0.68416(4) 1.27379(13) 0.0674(3) Uani 1 1 d . U . . .
S6 S 0.50155(7) 0.53321(3) 0.30031(13) 0.0617(3) Uani 1 1 d . U . . .
S7 S 0.41041(6) 0.52215(3) 0.60079(13) 0.0612(3) Uani 1 1 d . U . . .
C1 C 0.7481(4) 0.6020(3) -0.3813(6) 0.1042(18) Uani 1 1 d . U . . .
H1A H 0.7228 0.5664 -0.3828 0.156 Uiso 1 1 calc GR . . . .
H1B H 0.8023 0.5977 -0.3987 0.156 Uiso 1 1 calc GR . . . .
H1C H 0.7184 0.6249 -0.4572 0.156 Uiso 1 1 calc GR . . . .
C2 C 0.7496(3) 0.6286(2) -0.2322(6) 0.0827(13) Uani 1 1 d . U . . .
C3 C 0.8079(3) 0.66084(19) -0.1546(6) 0.0824(13) Uani 1 1 d . U . . .
H3 H 0.8554 0.6691 -0.1885 0.099 Uiso 1 1 calc R . . . .
C4 C 0.7912(3) 0.68106(17) -0.0172(6) 0.0748(12) Uani 1 1 d . U . . .
C5 C 0.7178(3) 0.66232(15) 0.0074(5) 0.0656(11) Uani 1 1 d . U . . .
C6 C 0.6767(2) 0.67098(14) 0.1332(5) 0.0612(10) Uani 1 1 d . U . . .
C7 C 0.6754(3) 0.71578(15) 0.2251(5) 0.0648(11) Uani 1 1 d . U . . .
H7 H 0.7035 0.7483 0.2161 0.078 Uiso 1 1 calc R . . . .
C8 C 0.6279(3) 0.70751(14) 0.3330(5) 0.0628(11) Uani 1 1 d . U . . .
H8 H 0.6213 0.7341 0.4030 0.075 Uiso 1 1 calc R . . . .
C9 C 0.5913(2) 0.65576(13) 0.3264(5) 0.0576(10) Uani 1 1 d . U . . .
C10 C 0.5426(2) 0.63461(13) 0.4283(5) 0.0588(10) Uani 1 1 d . U . . .
C11 C 0.5048(2) 0.58455(13) 0.4366(5) 0.0556(9) Uani 1 1 d . U . . .
C12 C 0.4670(2) 0.57979(13) 0.5631(5) 0.0557(9) Uani 1 1 d . U . . .
C13 C 0.4753(2) 0.62598(13) 0.6524(5) 0.0556(9) Uani 1 1 d . U . . .
C14 C 0.4491(2) 0.63914(13) 0.7897(5) 0.0575(10) Uani 1 1 d . U . . .
C15 C 0.4596(3) 0.68888(14) 0.8648(5) 0.0660(11) Uani 1 1 d . U . . .
H15 H 0.4866 0.7187 0.8322 0.079 Uiso 1 1 calc R . . . .
C16 C 0.4263(3) 0.69054(14) 0.9936(5) 0.0660(11) Uani 1 1 d . U . . .
H16 H 0.4286 0.7215 1.0544 0.079 Uiso 1 1 calc R . . . .
C17 C 0.3898(2) 0.64221(13) 1.0217(5) 0.0590(10) Uani 1 1 d . U . . .
C18 C 0.3489(3) 0.63140(14) 1.1457(5) 0.0617(10) Uani 1 1 d . U . . .
C19 C 0.3091(3) 0.58555(16) 1.1855(5) 0.0684(11) Uani 1 1 d . U . . .
C20 C 0.2798(3) 0.59372(17) 1.3175(5) 0.0735(12) Uani 1 1 d . U . . .
H20 H 0.2524 0.5664 1.3600 0.088 Uiso 1 1 calc R . . . .
C21 C 0.2944(3) 0.64504(17) 1.3792(5) 0.0716(12) Uani 1 1 d . U . . .
C22 C 0.2714(3) 0.6678(2) 1.5189(6) 0.0856(14) Uani 1 1 d . U . . .
H22A H 0.3049 0.6990 1.5522 0.128 Uiso 1 1 calc GR . . . .
H22B H 0.2786 0.6398 1.5942 0.128 Uiso 1 1 calc GR . . . .
H22C H 0.2160 0.6792 1.4993 0.128 Uiso 1 1 calc GR . . . .
C23 C 0.8474(3) 0.7178(2) 0.0862(7) 0.0916(15) Uani 1 1 d . U . . .
H23A H 0.8453 0.7545 0.0432 0.110 Uiso 1 1 calc R . . . .
H23B H 0.8272 0.7206 0.1786 0.110 Uiso 1 1 calc R . . . .
C24 C 0.9324(4) 0.7007(3) 0.1209(8) 0.1156(19) Uani 1 1 d . U . . .
H24 H 0.9505 0.6962 0.0256 0.139 Uiso 1 1 calc R . . . .
C25 C 0.9838(5) 0.7472(4) 0.2035(10) 0.152(3) Uani 1 1 d D U . . .
H25A H 0.9776 0.7814 0.1473 0.183 Uiso 0.512(16) 1 calc R . P A 1
H25B H 0.9700 0.7536 0.3005 0.183 Uiso 0.512(16) 1 calc R . P A 1
H25C H 0.9701 0.7807 0.1463 0.183 Uiso 0.488(16) 1 calc R . P A 2
H25D H 0.9650 0.7524 0.2967 0.183 Uiso 0.488(16) 1 calc R . P A 2
C26 C 1.0680(8) 0.7244(10) 0.216(4) 0.269(14) Uani 0.512(16) 1 d D U P A 1
H26A H 1.0731 0.7052 0.1249 0.322 Uiso 0.512(16) 1 calc R . P A 1
H26B H 1.0782 0.6980 0.2966 0.322 Uiso 0.512(16) 1 calc R . P A 1
C27 C 1.1317(19) 0.7728(16) 0.244(4) 0.303(16) Uani 0.512(16) 1 d D U P A 1
H27A H 1.1856 0.7584 0.2476 0.363 Uiso 0.512(16) 1 calc R . P A 1
H27B H 1.1210 0.7999 0.1653 0.363 Uiso 0.512(16) 1 calc R . P A 1
C28 C 1.125(2) 0.7994(11) 0.391(3) 0.282(16) Uani 0.512(16) 1 d D U P A 1
H28A H 1.1114 0.8378 0.3763 0.423 Uiso 0.512(16) 1 calc GR . P A 1
H28B H 1.1750 0.7960 0.4585 0.423 Uiso 0.512(16) 1 calc GR . P A 1
H28C H 1.0831 0.7812 0.4328 0.423 Uiso 0.512(16) 1 calc GR . P A 1
C26A C 1.0701(7) 0.7451(6) 0.2381(18) 0.115(5) Uani 0.488(16) 1 d D U P A 2
H26C H 1.0914 0.7328 0.1519 0.138 Uiso 0.488(16) 1 calc R . P A 2
H26D H 1.0867 0.7188 0.3177 0.138 Uiso 0.488(16) 1 calc R . P A 2
C27A C 1.1045(9) 0.8049(7) 0.2873(19) 0.122(5) Uani 0.488(16) 1 d D U P A 2
H27C H 1.0984 0.8295 0.2025 0.147 Uiso 0.488(16) 1 calc R . P A 2
H27D H 1.0759 0.8205 0.3606 0.147 Uiso 0.488(16) 1 calc R . P A 2
C28A C 1.1916(8) 0.7973(5) 0.3516(17) 0.114(5) Uani 0.488(16) 1 d D U P A 2
H28D H 1.2160 0.7733 0.2887 0.171 Uiso 0.488(16) 1 calc GR . P A 2
H28E H 1.1965 0.7811 0.4485 0.171 Uiso 0.488(16) 1 calc GR . P A 2
H28F H 1.2183 0.8325 0.3590 0.171 Uiso 0.488(16) 1 calc GR . P A 2
C29 C 0.9436(5) 0.6465(3) 0.1962(9) 0.131(2) Uani 1 1 d . U . . .
H29A H 0.9995 0.6354 0.2039 0.158 Uiso 1 1 calc R . . . .
H29B H 0.9107 0.6192 0.1358 0.158 Uiso 1 1 calc R . . . .
C30 C 0.9221(7) 0.6466(4) 0.3484(11) 0.207(5) Uani 1 1 d . U . . .
H30A H 0.8646 0.6482 0.3403 0.311 Uiso 1 1 calc GR . . . .
H30B H 0.9458 0.6783 0.4025 0.311 Uiso 1 1 calc GR . . . .
H30C H 0.9420 0.6135 0.3999 0.311 Uiso 1 1 calc GR . . . .
C31 C 0.2952(3) 0.53321(15) 1.0974(6) 0.0757(13) Uani 1 1 d . U . . .
H31A H 0.2847 0.5033 1.1620 0.091 Uiso 1 1 calc R . . . .
H31B H 0.3435 0.5240 1.0587 0.091 Uiso 1 1 calc R . . . .
C32 C 0.2244(3) 0.53813(18) 0.9685(6) 0.0801(13) Uani 1 1 d . U . . .
H32 H 0.2327 0.5724 0.9160 0.096 Uiso 1 1 calc R . . . .
C33 C 0.2259(4) 0.49022(19) 0.8566(7) 0.0998(17) Uani 1 1 d . U . . .
H33A H 0.2794 0.4883 0.8319 0.120 Uiso 1 1 calc R . . . .
H33B H 0.2167 0.4559 0.9056 0.120 Uiso 1 1 calc R . . . .
C34 C 0.1687(5) 0.4937(3) 0.7212(8) 0.136(3) Uani 1 1 d . U . . .
H34C H 0.1660 0.4588 0.6707 0.204 Uiso 0.433(8) 1 calc GR . P B 2
H34D H 0.1852 0.5219 0.6592 0.204 Uiso 0.433(8) 1 calc GR . P B 2
H34E H 0.1166 0.5027 0.7431 0.204 Uiso 0.433(8) 1 calc GR . P B 2
H34A H 0.1783 0.4628 0.6591 0.204 Uiso 0.567(8) 1 calc R . P B 1
H34B H 0.1154 0.4887 0.7452 0.204 Uiso 0.567(8) 1 calc R . P B 1
C37 C 0.1443(4) 0.5446(2) 1.0240(7) 0.1013(17) Uani 1 1 d . U . . .
H37A H 0.1485 0.5763 1.0896 0.122 Uiso 1 1 calc R . . . .
H37B H 0.1026 0.5527 0.9396 0.122 Uiso 1 1 calc R . . . .
C38 C 0.1174(5) 0.4949(3) 1.1060(10) 0.136(3) Uani 1 1 d . U . . .
H38A H 0.1098 0.4636 1.0408 0.205 Uiso 0.567(8) 1 calc GR . P B 1
H38B H 0.0677 0.5035 1.1383 0.205 Uiso 0.567(8) 1 calc GR . P B 1
H38C H 0.1579 0.4865 1.1906 0.205 Uiso 0.567(8) 1 calc GR . P B 1
H38D H 0.1098 0.4650 1.0345 0.205 Uiso 0.433(8) 1 calc R . P B 2
H38E H 0.1637 0.4848 1.1799 0.205 Uiso 0.433(8) 1 calc R . P B 2
C35 C 0.1674(7) 0.5406(4) 0.6390(13) 0.102(3) Uani 0.567(8) 1 d . U P B 1
H35A H 0.2200 0.5453 0.6114 0.122 Uiso 0.567(8) 1 calc R . P B 1
H35B H 0.1587 0.5719 0.7006 0.122 Uiso 0.567(8) 1 calc R . P B 1
C36 C 0.0993(9) 0.5421(6) 0.4886(16) 0.152(6) Uani 0.567(8) 1 d . U P B 1
H36A H 0.1118 0.5710 0.4246 0.228 Uiso 0.567(8) 1 calc GR . P B 1
H36B H 0.0474 0.5490 0.5143 0.228 Uiso 0.567(8) 1 calc GR . P B 1
H36C H 0.0985 0.5073 0.4383 0.228 Uiso 0.567(8) 1 calc GR . P B 1
C39 C 0.0572(15) 0.4928(11) 1.172(4) 0.204(12) Uani 0.433(8) 1 d . U P B 2
H39A H 0.0101 0.5037 1.1012 0.245 Uiso 0.433(8) 1 calc R . P B 2
H39B H 0.0652 0.5206 1.2494 0.245 Uiso 0.433(8) 1 calc R . P B 2
C40 C 0.0359(14) 0.4344(11) 1.248(3) 0.229(14) Uani 0.433(8) 1 d . U P B 2
H40A H -0.0016 0.4137 1.1773 0.343 Uiso 0.433(8) 1 calc GR . P B 2
H40B H 0.0125 0.4420 1.3336 0.343 Uiso 0.433(8) 1 calc GR . P B 2
H40C H 0.0843 0.4132 1.2758 0.343 Uiso 0.433(8) 1 calc GR . P B 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 1.698(6) . ?
S1 C5 1.725(5) . ?
S2 C6 1.732(4) . ?
S2 C9 1.729(4) . ?
S3 C10 1.730(4) . ?
S3 C13 1.738(4) . ?
S4 C14 1.730(4) . ?
S4 C17 1.732(4) . ?
S5 C18 1.737(4) . ?
S5 C21 1.712(5) . ?
S6 S7 2.0851(15) 3_666 ?
S6 C11 1.755(4) . ?
S7 S6 2.0851(15) 3_666 ?
S7 C12 1.758(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.506(7) . ?
C2 C3 1.355(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.424(7) . ?
C4 C5 1.374(6) . ?
C4 C23 1.508(7) . ?
C5 C6 1.460(6) . ?
C6 C7 1.375(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(5) . ?
C9 C10 1.441(6) . ?
C10 C11 1.377(5) . ?
C11 C12 1.423(6) . ?
C12 C13 1.378(5) . ?
C13 C14 1.441(6) . ?
C14 C15 1.382(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(5) . ?
C17 C18 1.453(6) . ?
C18 C19 1.378(6) . ?
C19 C20 1.399(7) . ?
C19 C31 1.498(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(6) . ?
C21 C22 1.505(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.471(8) . ?
C24 H24 0.9800 . ?
C24 C25 1.536(9) . ?
C24 C29 1.479(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C25 H25D 0.9700 . ?
C25 C26 1.509(13) . ?
C25 C26A 1.435(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.581(15) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.517(15) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26A C27A 1.595(16) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.496(17) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.502(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.529(7) . ?
C32 H32 0.9800 . ?
C32 C33 1.550(7) . ?
C32 C37 1.533(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.434(8) . ?
C34 H34C 0.9600 . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.360(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.528(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 H38D 0.9700 . ?
C38 H38E 0.9700 . ?
C38 C39 1.27(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.633(17) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.64(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C5 93.2(3) . . ?
C9 S2 C6 92.4(2) . . ?
C10 S3 C13 93.36(19) . . ?
C14 S4 C17 92.67(19) . . ?
C21 S5 C18 92.7(2) . . ?
C11 S6 S7 102.38(14) . 3_666 ?
C12 S7 S6 103.03(13) . 3_666 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 S1 121.9(5) . . ?
C3 C2 S1 110.1(4) . . ?
C3 C2 C1 128.1(5) . . ?
C2 C3 H3 122.5 . . ?
C2 C3 C4 115.0(5) . . ?
C4 C3 H3 122.5 . . ?
C3 C4 C23 123.9(5) . . ?
C5 C4 C3 110.9(5) . . ?
C5 C4 C23 125.3(5) . . ?
C4 C5 S1 110.8(4) . . ?
C4 C5 C6 130.4(4) . . ?
C6 C5 S1 118.8(3) . . ?
C5 C6 S2 118.2(3) . . ?
C7 C6 S2 110.8(3) . . ?
C7 C6 C5 131.1(4) . . ?
C6 C7 H7 123.4 . . ?
C6 C7 C8 113.2(4) . . ?
C8 C7 H7 123.4 . . ?
C7 C8 H8 123.1 . . ?
C7 C8 C9 113.9(4) . . ?
C9 C8 H8 123.1 . . ?
C8 C9 S2 109.7(3) . . ?
C8 C9 C10 126.2(4) . . ?
C10 C9 S2 124.0(3) . . ?
C9 C10 S3 117.8(3) . . ?
C11 C10 S3 110.1(3) . . ?
C11 C10 C9 132.0(4) . . ?
C10 C11 S6 122.7(3) . . ?
C10 C11 C12 113.2(3) . . ?
C12 C11 S6 124.0(3) . . ?
C11 C12 S7 124.1(3) . . ?
C13 C12 S7 121.9(3) . . ?
C13 C12 C11 113.9(3) . . ?
C12 C13 S3 109.4(3) . . ?
C12 C13 C14 133.1(4) . . ?
C14 C13 S3 117.5(3) . . ?
C13 C14 S4 124.2(3) . . ?
C15 C14 S4 109.3(3) . . ?
C15 C14 C13 126.5(4) . . ?
C14 C15 H15 122.9 . . ?
C14 C15 C16 114.3(4) . . ?
C16 C15 H15 122.9 . . ?
C15 C16 H16 123.3 . . ?
C17 C16 C15 113.4(4) . . ?
C17 C16 H16 123.3 . . ?
C16 C17 S4 110.4(3) . . ?
C16 C17 C18 126.3(4) . . ?
C18 C17 S4 123.2(3) . . ?
C17 C18 S5 117.5(3) . . ?
C19 C18 S5 110.3(3) . . ?
C19 C18 C17 132.3(4) . . ?
C18 C19 C20 112.2(4) . . ?
C18 C19 C31 125.0(4) . . ?
C20 C19 C31 122.7(4) . . ?
C19 C20 H20 122.6 . . ?
C21 C20 C19 114.9(4) . . ?
C21 C20 H20 122.6 . . ?
C20 C21 S5 110.0(4) . . ?
C20 C21 C22 129.0(4) . . ?
C22 C21 S5 121.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C23 H23A 108.1 . . ?
C4 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 C4 116.9(5) . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C23 C24 H24 106.4 . . ?
C23 C24 C25 110.2(6) . . ?
C23 C24 C29 113.0(6) . . ?
C25 C24 H24 106.4 . . ?
C29 C24 H24 106.4 . . ?
C29 C24 C25 113.9(6) . . ?
C24 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C24 C25 H25C 106.6 . . ?
C24 C25 H25D 106.6 . . ?
H25A C25 H25B 109.2 . . ?
H25C C25 H25D 106.5 . . ?
C26 C25 C24 102.2(10) . . ?
C26 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
C26A C25 C24 123.0(9) . . ?
C26A C25 H25C 106.6 . . ?
C26A C25 H25D 106.6 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 C27 110.1(19) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 C26 108(2) . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26A H26C 109.8 . . ?
C25 C26A H26D 109.8 . . ?
C25 C26A C27A 109.5(12) . . ?
H26C C26A H26D 108.2 . . ?
C27A C26A H26C 109.8 . . ?
C27A C26A H26D 109.8 . . ?
C26A C27A H27C 110.4 . . ?
C26A C27A H27D 110.4 . . ?
H27C C27A H27D 108.6 . . ?
C28A C27A C26A 106.4(12) . . ?
C28A C27A H27C 110.4 . . ?
C28A C27A H27D 110.4 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C24 C29 H29A 108.9 . . ?
C24 C29 H29B 108.9 . . ?
C24 C29 C30 113.5(8) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C31 H31A 109.2 . . ?
C19 C31 H31B 109.2 . . ?
C19 C31 C32 112.2(4) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32 106.6 . . ?
C31 C32 C33 110.6(4) . . ?
C31 C32 C37 111.4(5) . . ?
C33 C32 H32 106.6 . . ?
C37 C32 H32 106.6 . . ?
C37 C32 C33 114.4(5) . . ?
C32 C33 H33A 108.2 . . ?
C32 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 C32 116.2(5) . . ?
C34 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C33 C34 H34C 109.5 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
C33 C34 H34A 107.8 . . ?
C33 C34 H34B 107.8 . . ?
H34C C34 H34D 109.5 . . ?
H34C C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34A C34 H34B 107.1 . . ?
C35 C34 C33 118.1(8) . . ?
C35 C34 H34A 107.8 . . ?
C35 C34 H34B 107.8 . . ?
C32 C37 H37A 108.3 . . ?
C32 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 C32 116.0(5) . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C37 C38 H38D 105.7 . . ?
C37 C38 H38E 105.7 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H38D C38 H38E 106.1 . . ?
C39 C38 C37 126.6(13) . . ?
C39 C38 H38D 105.7 . . ?
C39 C38 H38E 105.7 . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
C34 C35 C36 115.2(10) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C39 H39A 107.5 . . ?
C38 C39 H39B 107.5 . . ?
C38 C39 C40 119(2) . . ?
H39A C39 H39B 107.0 . . ?
C40 C39 H39A 107.5 . . ?
C40 C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
S1 C2 C3 C4 -0.3(5) . . . . ?
S1 C5 C6 S2 32.7(4) . . . . ?
S1 C5 C6 C7 -146.7(4) . . . . ?
S2 C6 C7 C8 0.2(5) . . . . ?
S2 C9 C10 S3 174.3(2) . . . . ?
S2 C9 C10 C11 -2.3(7) . . . . ?
S3 C10 C11 S6 177.2(2) . . . . ?
S3 C10 C11 C12 -0.9(4) . . . . ?
S3 C13 C14 S4 -177.9(2) . . . . ?
S3 C13 C14 C15 3.2(6) . . . . ?
S4 C14 C15 C16 -0.6(5) . . . . ?
S4 C17 C18 S5 179.6(2) . . . . ?
S4 C17 C18 C19 -0.1(7) . . . . ?
S5 C18 C19 C20 -0.8(5) . . . . ?
S5 C18 C19 C31 177.1(4) . . . . ?
S6 S7 C12 C11 82.4(3) 3_666 . . . ?
S6 S7 C12 C13 -100.6(3) 3_666 . . . ?
S6 C11 C12 S7 -0.7(5) . . . . ?
S6 C11 C12 C13 -177.9(3) . . . . ?
S7 S6 C11 C10 102.1(3) 3_666 . . . ?
S7 S6 C11 C12 -80.1(3) 3_666 . . . ?
S7 C12 C13 S3 -176.5(2) . . . . ?
S7 C12 C13 C14 4.0(7) . . . . ?
C1 C2 C3 C4 178.7(5) . . . . ?
C2 S1 C5 C4 0.5(3) . . . . ?
C2 S1 C5 C6 -178.7(3) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C2 C3 C4 C23 -179.6(4) . . . . ?
C3 C4 C5 S1 -0.7(5) . . . . ?
C3 C4 C5 C6 178.3(4) . . . . ?
C3 C4 C23 C24 -48.2(7) . . . . ?
C4 C5 C6 S2 -146.3(4) . . . . ?
C4 C5 C6 C7 34.3(7) . . . . ?
C4 C23 C24 C25 169.8(6) . . . . ?
C4 C23 C24 C29 -61.6(8) . . . . ?
C5 S1 C2 C1 -179.2(4) . . . . ?
C5 S1 C2 C3 -0.1(4) . . . . ?
C5 C4 C23 C24 131.5(6) . . . . ?
C5 C6 C7 C8 179.7(4) . . . . ?
C6 S2 C9 C8 0.3(3) . . . . ?
C6 S2 C9 C10 -176.4(4) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 S2 -0.2(5) . . . . ?
C7 C8 C9 C10 176.3(4) . . . . ?
C8 C9 C10 S3 -1.7(6) . . . . ?
C8 C9 C10 C11 -178.4(4) . . . . ?
C9 S2 C6 C5 -179.8(3) . . . . ?
C9 S2 C6 C7 -0.3(3) . . . . ?
C9 C10 C11 S6 -6.0(6) . . . . ?
C9 C10 C11 C12 175.9(4) . . . . ?
C10 S3 C13 C12 -1.1(3) . . . . ?
C10 S3 C13 C14 178.5(3) . . . . ?
C10 C11 C12 S7 177.3(3) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 S3 0.8(4) . . . . ?
C11 C12 C13 C14 -178.7(4) . . . . ?
C12 C13 C14 S4 1.6(7) . . . . ?
C12 C13 C14 C15 -177.3(4) . . . . ?
C13 S3 C10 C9 -176.2(3) . . . . ?
C13 S3 C10 C11 1.1(3) . . . . ?
C13 C14 C15 C16 178.5(4) . . . . ?
C14 S4 C17 C16 -0.3(3) . . . . ?
C14 S4 C17 C18 178.9(4) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 S4 0.0(5) . . . . ?
C15 C16 C17 C18 -179.1(4) . . . . ?
C16 C17 C18 S5 -1.4(6) . . . . ?
C16 C17 C18 C19 178.9(5) . . . . ?
C17 S4 C14 C13 -178.6(4) . . . . ?
C17 S4 C14 C15 0.5(3) . . . . ?
C17 C18 C19 C20 178.9(4) . . . . ?
C17 C18 C19 C31 -3.2(8) . . . . ?
C18 S5 C21 C20 0.5(4) . . . . ?
C18 S5 C21 C22 179.7(4) . . . . ?
C18 C19 C20 C21 1.3(6) . . . . ?
C18 C19 C31 C32 -79.8(6) . . . . ?
C19 C20 C21 S5 -1.1(5) . . . . ?
C19 C20 C21 C22 179.8(5) . . . . ?
C19 C31 C32 C33 164.8(4) . . . . ?
C19 C31 C32 C37 -66.8(5) . . . . ?
C20 C19 C31 C32 97.8(5) . . . . ?
C21 S5 C18 C17 -179.6(3) . . . . ?
C21 S5 C18 C19 0.1(4) . . . . ?
C23 C4 C5 S1 179.6(4) . . . . ?
C23 C4 C5 C6 -1.4(7) . . . . ?
C23 C24 C25 C26 -174.9(17) . . . . ?
C23 C24 C25 C26A -173.2(9) . . . . ?
C23 C24 C29 C30 -66.2(9) . . . . ?
C24 C25 C26 C27 160(2) . . . . ?
C24 C25 C26A C27A 166.3(10) . . . . ?
C25 C24 C29 C30 60.5(10) . . . . ?
C25 C26 C27 C28 62(4) . . . . ?
C25 C26A C27A C28A 168.3(13) . . . . ?
C29 C24 C25 C26 57.0(18) . . . . ?
C29 C24 C25 C26A 58.7(12) . . . . ?
C31 C19 C20 C21 -176.7(4) . . . . ?
C31 C32 C33 C34 -172.4(6) . . . . ?
C31 C32 C37 C38 -65.9(6) . . . . ?
C32 C33 C34 C35 53.9(11) . . . . ?
C32 C37 C38 C39 174(2) . . . . ?
C33 C32 C37 C38 60.5(7) . . . . ?
C33 C34 C35 C36 -178.6(9) . . . . ?
C37 C32 C33 C34 60.7(7) . . . . ?
C37 C38 C39 C40 177.2(17) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.056
_oxdiff_exptl_absorpt_empirical_full_min 0.394
