# Electronic Supplementary Material (ESI) for Materials Advances.
# 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_m20127
_database_code_depnum_ccdc_archive 'CCDC 2083385'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;University of Kentucky
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: https://xray.uky.edu/Resources/scripts/ciffix 
_audit_update_record             
;
2021-05-12 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 F2 S2'
_chemical_formula_sum            'C36 H36 F2 S2'
_chemical_formula_weight         570.77

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.7452(8)
_cell_length_b                   11.8352(9)
_cell_length_c                   12.8249(11)
_cell_angle_alpha                68.595(3)
_cell_angle_beta                 79.608(4)
_cell_angle_gamma                77.001(3)
_cell_volume                     1470.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.218
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            27694
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998

_reflns_number_total             6713
_reflns_number_gt                5559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+0.8415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6713
_refine_ls_number_parameters     546
_refine_ls_number_restraints     788
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.60809(14) 0.56562(13) 0.23456(13) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.58271(14) 0.47034(13) 0.33751(13) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.65531(14) 0.43982(14) 0.42929(13) 0.0185(3) Uani 1 1 d . . . . .
H3 H 0.722639 0.483040 0.422267 0.022 Uiso 1 1 calc R U . A 1
C4 C 0.62790(14) 0.34784(14) 0.52798(13) 0.0192(3) Uani 0.652(2) 1 d D U P B 1
S5 S 0.70370(16) 0.29260(13) 0.65062(12) 0.0213(3) Uani 0.652(2) 1 d D U P B 1
C6 C 0.6006(3) 0.1862(3) 0.7141(2) 0.0212(6) Uani 0.652(2) 1 d D U P B 1
F1 F 0.61622(18) 0.11200(16) 0.82008(13) 0.0292(4) Uani 0.652(2) 1 d D U P B 1
C7 C 0.5152(10) 0.1847(9) 0.6495(6) 0.0214(14) Uani 0.652(2) 1 d D U P B 1
H7 H 0.456269 0.128968 0.671918 0.026 Uiso 0.652(2) 1 calc R U P B 1
C8 C 0.52672(15) 0.28111(14) 0.54056(13) 0.0193(3) Uani 0.652(2) 1 d D U P B 1
C4' C 0.62790(14) 0.34784(14) 0.52798(13) 0.0192(3) Uani 0.348(2) 1 d D U P B 2
C5' C 0.6913(12) 0.3134(12) 0.6281(8) 0.027(2) Uani 0.348(2) 1 d D U P B 2
H5' H 0.756774 0.350637 0.636496 0.032 Uiso 0.348(2) 1 calc R U P B 2
F1' F 0.6762(3) 0.1577(3) 0.8117(3) 0.0348(8) Uani 0.348(2) 1 d D U P B 2
C6' C 0.6413(5) 0.2191(5) 0.7075(4) 0.0210(11) Uani 0.348(2) 1 d D U P B 2
S7' S 0.5157(5) 0.1744(4) 0.6729(3) 0.0222(7) Uani 0.348(2) 1 d D U P B 2
C8' C 0.52672(15) 0.28111(14) 0.54056(13) 0.0193(3) Uani 0.348(2) 1 d D U P B 2
C9 C 0.45540(14) 0.30916(13) 0.45351(13) 0.0182(3) Uani 1 1 d . . . . .
H9 H 0.388372 0.264918 0.462385 0.022 Uiso 1 1 calc R U . B 1
C10 C 0.48071(14) 0.40396(13) 0.34986(13) 0.0163(3) Uani 1 1 d . . . . .
C11 C 0.40648(14) 0.43478(13) 0.25962(13) 0.0165(3) Uani 1 1 d . . . . .
C12 C 0.42919(14) 0.53234(13) 0.15817(13) 0.0158(3) Uani 1 1 d . . . . .
C13 C 0.35196(14) 0.56641(14) 0.06896(13) 0.0183(3) Uani 1 1 d . . . . .
H13 H 0.285619 0.522071 0.075918 0.022 Uiso 1 1 calc R U . C 1
C14 C 0.37345(14) 0.66331(14) -0.02705(13) 0.0186(3) Uani 0.666(2) 1 d D U P D
1
S15 S 0.28685(13) 0.72206(11) -0.14457(11) 0.0220(3) Uani 0.666(2) 1 d D U P D
1
C16 C 0.3878(4) 0.8307(3) -0.2087(3) 0.0207(7) Uani 0.666(2) 1 d D U P D 1
F2 F 0.3664(2) 0.90764(19) -0.31306(16) 0.0298(4) Uani 0.666(2) 1 d D U P D 1
C17 C 0.4799(11) 0.8282(9) -0.1482(8) 0.0257(15) Uani 0.666(2) 1 d D U P D 1
H17 H 0.540077 0.882995 -0.173215 0.031 Uiso 0.666(2) 1 calc R U P D 1
C18 C 0.47409(14) 0.73057(14) -0.03978(13) 0.0191(3) Uani 0.666(2) 1 d D U P D
1
C14' C 0.37345(14) 0.66331(14) -0.02705(13) 0.0186(3) Uani 0.334(2) 1 d D U P D
2
C15' C 0.3112(11) 0.7035(11) -0.1287(9) 0.033(2) Uani 0.334(2) 1 d D U P D 2
H15' H 0.249280 0.665475 -0.141803 0.040 Uiso 0.334(2) 1 calc R U P D 2
F2' F 0.3212(4) 0.8723(4) -0.3054(3) 0.0359(10) Uani 0.334(2) 1 d D U P D 2
C16' C 0.3569(7) 0.8053(7) -0.2023(6) 0.0231(16) Uani 0.334(2) 1 d D U P D 2
S17' S 0.4806(5) 0.8506(4) -0.1642(4) 0.0245(7) Uani 0.334(2) 1 d D U P D 2
C18' C 0.47409(14) 0.73057(14) -0.03978(13) 0.0191(3) Uani 0.334(2) 1 d D U P D
2
C19 C 0.55159(14) 0.69766(14) 0.04394(13) 0.0183(3) Uani 1 1 d . . . . .
H19 H 0.619376 0.741332 0.034140 0.022 Uiso 1 1 calc R U . D 1
C20 C 0.53129(14) 0.59854(13) 0.14546(13) 0.0165(3) Uani 1 1 d . . . . .
C21 C 0.70949(15) 0.63207(14) 0.22139(13) 0.0188(3) Uani 1 1 d . . . . .
C22 C 0.79192(15) 0.69076(14) 0.20937(13) 0.0195(3) Uani 1 1 d D . . . .
C23 C 0.89505(19) 0.76281(19) 0.1934(2) 0.0165(4) Uani 0.868(2) 1 d D U P E 1
C24 C 0.91815(17) 0.84083(17) 0.06772(15) 0.0213(4) Uani 0.868(2) 1 d D U P E 1
H24A H 0.992836 0.881368 0.057359 0.026 Uiso 0.868(2) 1 calc R U P E 1
H24B H 0.941103 0.784722 0.023199 0.026 Uiso 0.868(2) 1 calc R U P E 1
C25 C 0.8048(2) 0.93970(19) 0.01998(18) 0.0291(5) Uani 0.868(2) 1 d D U P E 1
H25A H 0.823494 0.975858 -0.061879 0.044 Uiso 0.868(2) 1 calc R U P E 1
H25B H 0.790703 1.004191 0.053854 0.044 Uiso 0.868(2) 1 calc R U P E 1
H25C H 0.727451 0.902501 0.037348 0.044 Uiso 0.868(2) 1 calc R U P E 1
C26 C 0.84969(16) 0.84580(16) 0.26789(15) 0.0184(4) Uani 0.868(2) 1 d D U P E 1
H26A H 0.767336 0.899419 0.244461 0.022 Uiso 0.868(2) 1 calc R U P E 1
H26B H 0.833032 0.792395 0.347095 0.022 Uiso 0.868(2) 1 calc R U P E 1
C27 C 0.94456(18) 0.92715(18) 0.26256(17) 0.0239(4) Uani 0.868(2) 1 d D U P E 1
H27A H 0.960840 0.981563 0.184716 0.036 Uiso 0.868(2) 1 calc R U P E 1
H27B H 1.025416 0.875042 0.288648 0.036 Uiso 0.868(2) 1 calc R U P E 1
H27C H 0.908198 0.976966 0.310898 0.036 Uiso 0.868(2) 1 calc R U P E 1
C28 C 1.02139(16) 0.67386(16) 0.22852(16) 0.0199(4) Uani 0.868(2) 1 d D U P E 1
H28A H 1.044225 0.619870 0.181962 0.024 Uiso 0.868(2) 1 calc R U P E 1
H28B H 1.090479 0.723127 0.210843 0.024 Uiso 0.868(2) 1 calc R U P E 1
C29 C 1.0187(2) 0.5930(2) 0.3515(2) 0.0240(5) Uani 0.868(2) 1 d D U P E 1
H29A H 0.944095 0.551403 0.372996 0.036 Uiso 0.868(2) 1 calc R U P E 1
H29B H 1.012722 0.644127 0.398179 0.036 Uiso 0.868(2) 1 calc R U P E 1
H29C H 1.097541 0.531378 0.362887 0.036 Uiso 0.868(2) 1 calc R U P E 1
C23' C 0.8759(10) 0.7780(9) 0.1985(11) 0.0165(4) Uani 0.132(2) 1 d D U P E 2
C24' C 0.9229(11) 0.7418(10) 0.3128(9) 0.025(2) Uani 0.132(2) 1 d D U P E 2
H24C H 0.848581 0.759586 0.365986 0.029 Uiso 0.132(2) 1 calc R U P E 2
H24D H 0.984415 0.795729 0.306010 0.029 Uiso 0.132(2) 1 calc R U P E 2
C25' C 0.988(2) 0.6086(14) 0.3652(17) 0.0240(5) Uani 0.132(2) 1 d D U P E 2
H25D H 0.925212 0.553837 0.381151 0.036 Uiso 0.132(2) 1 calc R U P E 2
H25E H 1.019532 0.598615 0.435540 0.036 Uiso 0.132(2) 1 calc R U P E 2
H25F H 1.059553 0.587717 0.312735 0.036 Uiso 0.132(2) 1 calc R U P E 2
C26' C 0.977(1) 0.7458(10) 0.1066(10) 0.026(2) Uani 0.132(2) 1 d D U P E 2
H26C H 1.010761 0.656145 0.132606 0.031 Uiso 0.132(2) 1 calc R U P E 2
H26D H 0.935992 0.766650 0.037118 0.031 Uiso 0.132(2) 1 calc R U P E 2
C27' C 1.0878(10) 0.8169(12) 0.0807(11) 0.028(3) Uani 0.132(2) 1 d D U P E 2
H27D H 1.152066 0.793482 0.024115 0.042 Uiso 0.132(2) 1 calc R U P E 2
H27E H 1.127336 0.797273 0.149734 0.042 Uiso 0.132(2) 1 calc R U P E 2
H27F H 1.054831 0.905585 0.051599 0.042 Uiso 0.132(2) 1 calc R U P E 2
C28' C 0.8011(10) 0.9089(9) 0.1597(9) 0.0219(19) Uani 0.132(2) 1 d D U P E 2
H28C H 0.741209 0.921216 0.224562 0.026 Uiso 0.132(2) 1 calc R U P E 2
H28D H 0.862932 0.966000 0.140680 0.026 Uiso 0.132(2) 1 calc R U P E 2
C29' C 0.7241(13) 0.9476(12) 0.0605(10) 0.0291(5) Uani 0.132(2) 1 d D U P E 2
H29D H 0.774952 0.917032 0.001710 0.044 Uiso 0.132(2) 1 calc R U P E 2
H29E H 0.702962 1.037759 0.030500 0.044 Uiso 0.132(2) 1 calc R U P E 2
H29F H 0.644690 0.913147 0.085248 0.044 Uiso 0.132(2) 1 calc R U P E 2
C30 C 0.30776(15) 0.36574(14) 0.27187(13) 0.0179(3) Uani 1 1 d . . . . .
C31 C 0.22880(15) 0.30362(14) 0.28383(13) 0.0183(3) Uani 1 1 d D . . . .
C32 C 0.1356(2) 0.2223(2) 0.3011(2) 0.0164(4) Uani 0.866(2) 1 d D U P F 1
C33 C 0.08373(18) 0.25012(16) 0.18861(15) 0.0205(4) Uani 0.866(2) 1 d D U P F 1
H33A H 0.156916 0.234859 0.133452 0.025 Uiso 0.866(2) 1 calc R U P F 1
H33B H 0.025848 0.191340 0.199944 0.025 Uiso 0.866(2) 1 calc R U P F 1
C34 C 0.0111(4) 0.3804(2) 0.1380(2) 0.0320(7) Uani 0.866(2) 1 d D U P F 1
H34A H 0.067248 0.439868 0.125803 0.048 Uiso 0.866(2) 1 calc R U P F 1
H34B H -0.064722 0.395376 0.189665 0.048 Uiso 0.866(2) 1 calc R U P F 1
H34C H -0.016031 0.389897 0.065812 0.048 Uiso 0.866(2) 1 calc R U P F 1
C35 C 0.02800(16) 0.24889(16) 0.39170(15) 0.0182(4) Uani 0.866(2) 1 d D U P F 1
H35A H 0.066097 0.226247 0.462907 0.022 Uiso 0.866(2) 1 calc R U P F 1
H35B H -0.005504 0.338555 0.367359 0.022 Uiso 0.866(2) 1 calc R U P F 1
C36 C -0.08416(17) 0.18081(17) 0.41496(17) 0.0225(4) Uani 0.866(2) 1 d D U P F
1
H36A H -0.130160 0.210852 0.347948 0.034 Uiso 0.866(2) 1 calc R U P F 1
H36B H -0.142835 0.195533 0.478476 0.034 Uiso 0.866(2) 1 calc R U P F 1
H36C H -0.051612 0.092272 0.433395 0.034 Uiso 0.866(2) 1 calc R U P F 1
C37 C 0.20443(16) 0.08662(15) 0.34063(15) 0.0164(4) Uani 0.866(2) 1 d D U P F 1
H37A H 0.139104 0.032912 0.360302 0.020 Uiso 0.866(2) 1 calc R U P F 1
H37B H 0.263574 0.071287 0.276588 0.020 Uiso 0.866(2) 1 calc R U P F 1
C38 C 0.2809(2) 0.04825(17) 0.44103(16) 0.0224(4) Uani 0.866(2) 1 d D U P F 1
H38A H 0.356603 0.088397 0.418229 0.034 Uiso 0.866(2) 1 calc R U P F 1
H38B H 0.308269 -0.041407 0.467478 0.034 Uiso 0.866(2) 1 calc R U P F 1
H38C H 0.226826 0.073090 0.501914 0.034 Uiso 0.866(2) 1 calc R U P F 1
C32' C 0.1182(10) 0.2353(11) 0.3065(11) 0.0164(4) Uani 0.134(2) 1 d D U P F 2
C33' C 0.0892(11) 0.1573(11) 0.4328(8) 0.028(2) Uani 0.134(2) 1 d D U P F 2
H33C H 0.065818 0.213384 0.477365 0.034 Uiso 0.134(2) 1 calc R U P F 2
H33D H 0.013657 0.118810 0.440660 0.034 Uiso 0.134(2) 1 calc R U P F 2
C34' C 0.1996(13) 0.0562(12) 0.4831(13) 0.038(3) Uani 0.134(2) 1 d D U P F 2
H34D H 0.256066 0.090363 0.511366 0.057 Uiso 0.134(2) 1 calc R U P F 2
H34E H 0.248649 0.023493 0.424960 0.057 Uiso 0.134(2) 1 calc R U P F 2
H34F H 0.164945 -0.010335 0.545291 0.057 Uiso 0.134(2) 1 calc R U P F 2
C35' C 0.1541(10) 0.1485(10) 0.2337(10) 0.025(2) Uani 0.134(2) 1 d D U P F 2
H35C H 0.170422 0.200511 0.153997 0.030 Uiso 0.134(2) 1 calc R U P F 2
H35D H 0.236026 0.093113 0.255913 0.030 Uiso 0.134(2) 1 calc R U P F 2
C36' C 0.0583(12) 0.0690(11) 0.2398(12) 0.030(3) Uani 0.134(2) 1 d D U P F 2
H36D H -0.022971 0.121785 0.215697 0.045 Uiso 0.134(2) 1 calc R U P F 2
H36E H 0.043591 0.013513 0.317479 0.045 Uiso 0.134(2) 1 calc R U P F 2
H36F H 0.092536 0.020231 0.190219 0.045 Uiso 0.134(2) 1 calc R U P F 2
C37' C -0.0147(10) 0.3204(10) 0.2722(9) 0.0216(19) Uani 0.134(2) 1 d D U P F 2
H37C H -0.079403 0.267455 0.285558 0.026 Uiso 0.134(2) 1 calc R U P F 2
H37D H -0.043646 0.371138 0.321537 0.026 Uiso 0.134(2) 1 calc R U P F 2
C38' C -0.009(3) 0.4050(19) 0.1503(13) 0.0320(7) Uani 0.134(2) 1 d D U P F 2
H38D H 0.055339 0.457362 0.136042 0.048 Uiso 0.134(2) 1 calc R U P F 2
H38E H -0.093378 0.456946 0.135520 0.048 Uiso 0.134(2) 1 calc R U P F 2
H38F H 0.014404 0.355523 0.100689 0.048 Uiso 0.134(2) 1 calc R U P F 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C20 1.417(2) . ?
C1 C2 1.418(2) . ?
C1 C21 1.434(2) . ?
C2 C3 1.421(2) . ?
C2 C10 1.441(2) . ?
C3 C4' 1.370(2) . ?
C3 C4 1.370(2) . ?
C3 H3 0.9500 . ?
C4 C8 1.436(2) . ?
C4 S5 1.743(2) . ?
S5 C6 1.740(3) . ?
C6 F1 1.338(3) . ?
C6 C7 1.351(9) . ?
C7 C8 1.451(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(2) . ?
C4' C8' 1.436(2) . ?
C4' C5' 1.445(9) . ?
C5' C6' 1.347(10) . ?
C5' H5' 0.9500 . ?
F1' C6' 1.343(5) . ?
C6' S7' 1.734(6) . ?
S7' C8' 1.709(4) . ?
C8' C9 1.367(2) . ?
C9 C10 1.421(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.415(2) . ?
C11 C12 1.415(2) . ?
C11 C30 1.433(2) . ?
C12 C13 1.420(2) . ?
C12 C20 1.440(2) . ?
C13 C14' 1.368(2) . ?
C13 C14 1.368(2) . ?
C13 H13 0.9500 . ?
C14 C18 1.435(2) . ?
C14 S15 1.7524(19) . ?
S15 C16 1.744(3) . ?
C16 F2 1.341(3) . ?
C16 C17 1.354(10) . ?
C17 C18 1.449(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(2) . ?
C14' C18' 1.435(2) . ?
C14' C15' 1.447(9) . ?
C15' C16' 1.362(11) . ?
C15' H15' 0.9500 . ?
F2' C16' 1.344(6) . ?
C16' S17' 1.743(7) . ?
S17' C18' 1.709(4) . ?
C18' C19 1.367(2) . ?
C19 C20 1.420(2) . ?
C19 H19 0.9500 . ?
C21 C22 1.200(2) . ?
C22 C23' 1.472(8) . ?
C22 C23 1.488(2) . ?
C23 C24 1.544(3) . ?
C23 C28 1.544(3) . ?
C23 C26 1.554(3) . ?
C24 C25 1.527(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.529(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.516(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C23' C24' 1.517(10) . ?
C23' C28' 1.522(9) . ?
C23' C26' 1.548(10) . ?
C24' C25' 1.523(10) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' C27' 1.530(9) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' C29' 1.515(9) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30 C31 1.198(2) . ?
C31 C32 1.475(2) . ?
C31 C32' 1.512(7) . ?
C32 C33 1.536(3) . ?
C32 C37 1.546(3) . ?
C32 C35 1.551(3) . ?
C33 C34 1.523(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.524(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.525(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C32' C33' 1.559(10) . ?
C32' C35' 1.571(10) . ?
C32' C37' 1.582(10) . ?
C33' C34' 1.526(9) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' C36' 1.518(9) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37' C38' 1.517(10) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 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
C20 C1 C2 120.49(13) . . ?
C20 C1 C21 119.52(14) . . ?
C2 C1 C21 119.95(14) . . ?
C1 C2 C3 121.16(13) . . ?
C1 C2 C10 119.53(14) . . ?
C3 C2 C10 119.31(14) . . ?
C4' C3 C2 119.79(14) . . ?
C4 C3 C2 119.79(14) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C8 121.12(14) . . ?
C3 C4 S5 128.36(13) . . ?
C8 C4 S5 110.51(12) . . ?
C6 S5 C4 90.43(13) . . ?
F1 C6 C7 126.6(4) . . ?
F1 C6 S5 117.2(2) . . ?
C7 C6 S5 116.1(4) . . ?
C6 C7 C8 109.8(7) . . ?
C6 C7 H7 125.1 . . ?
C8 C7 H7 125.1 . . ?
C9 C8 C4 120.09(14) . . ?
C9 C8 C7 126.9(4) . . ?
C4 C8 C7 113.0(4) . . ?
C3 C4' C8' 121.12(14) . . ?
C3 C4' C5' 124.4(5) . . ?
C8' C4' C5' 114.4(5) . . ?
C6' C5' C4' 108.0(8) . . ?
C6' C5' H5' 126.0 . . ?
C4' C5' H5' 126.0 . . ?
F1' C6' C5' 127.0(6) . . ?
F1' C6' S7' 116.4(4) . . ?
C5' C6' S7' 116.6(5) . . ?
C8' S7' C6' 91.1(3) . . ?
C9 C8' C4' 120.09(14) . . ?
C9 C8' S7' 130.1(2) . . ?
C4' C8' S7' 109.8(2) . . ?
C8' C9 C10 120.52(14) . . ?
C8 C9 C10 120.52(14) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 121.01(13) . . ?
C11 C10 C2 119.82(14) . . ?
C9 C10 C2 119.17(14) . . ?
C12 C11 C10 120.65(13) . . ?
C12 C11 C30 120.11(13) . . ?
C10 C11 C30 119.24(13) . . ?
C11 C12 C13 120.82(13) . . ?
C11 C12 C20 119.63(13) . . ?
C13 C12 C20 119.54(14) . . ?
C14' C13 C12 119.73(13) . . ?
C14 C13 C12 119.73(13) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C18 121.01(14) . . ?
C13 C14 S15 126.78(12) . . ?
C18 C14 S15 112.21(12) . . ?
C16 S15 C14 89.11(13) . . ?
F2 C16 C17 126.8(4) . . ?
F2 C16 S15 116.7(2) . . ?
C17 C16 S15 116.5(4) . . ?
C16 C17 C18 110.6(7) . . ?
C16 C17 H17 124.7 . . ?
C18 C17 H17 124.7 . . ?
C19 C18 C14 120.30(14) . . ?
C19 C18 C17 128.2(4) . . ?
C14 C18 C17 111.5(4) . . ?
C13 C14' C18' 121.01(14) . . ?
C13 C14' C15' 126.7(5) . . ?
C18' C14' C15' 112.0(5) . . ?
C16' C15' C14' 107.9(8) . . ?
C16' C15' H15' 126.0 . . ?
C14' C15' H15' 126.0 . . ?
F2' C16' C15' 126.6(6) . . ?
F2' C16' S17' 115.5(4) . . ?
C15' C16' S17' 117.8(5) . . ?
C18' S17' C16' 88.6(3) . . ?
C19 C18' C14' 120.30(14) . . ?
C19 C18' S17' 126.5(2) . . ?
C14' C18' S17' 113.1(2) . . ?
C18' C19 C20 120.36(13) . . ?
C18 C19 C20 120.36(13) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C1 C20 C19 121.13(13) . . ?
C1 C20 C12 119.82(13) . . ?
C19 C20 C12 119.03(14) . . ?
C22 C21 C1 178.13(17) . . ?
C21 C22 C23' 170.7(5) . . ?
C21 C22 C23 179.28(19) . . ?
C22 C23 C24 109.53(17) . . ?
C22 C23 C28 109.61(15) . . ?
C24 C23 C28 108.11(16) . . ?
C22 C23 C26 107.26(15) . . ?
C24 C23 C26 111.29(16) . . ?
C28 C23 C26 111.03(17) . . ?
C25 C24 C23 115.34(16) . . ?
C25 C24 H24A 108.4 . . ?
C23 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C23 114.77(14) . . ?
C27 C26 H26A 108.6 . . ?
C23 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C23 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C23 115.64(16) . . ?
C29 C28 H28A 108.4 . . ?
C23 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C23 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C23' C24' 106.7(8) . . ?
C22 C23' C28' 109.4(8) . . ?
C24' C23' C28' 112.9(8) . . ?
C22 C23' C26' 97.1(7) . . ?
C24' C23' C26' 115.3(9) . . ?
C28' C23' C26' 113.9(9) . . ?
C23' C24' C25' 117.4(11) . . ?
C23' C24' H24C 108.0 . . ?
C25' C24' H24C 108.0 . . ?
C23' C24' H24D 108.0 . . ?
C25' C24' H24D 108.0 . . ?
H24C C24' H24D 107.2 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C27' C26' C23' 110.6(8) . . ?
C27' C26' H26C 109.5 . . ?
C23' C26' H26C 109.5 . . ?
C27' C26' H26D 109.5 . . ?
C23' C26' H26D 109.5 . . ?
H26C C26' H26D 108.1 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C29' C28' C23' 118.3(9) . . ?
C29' C28' H28C 107.7 . . ?
C23' C28' H28C 107.7 . . ?
C29' C28' H28D 107.7 . . ?
C23' C28' H28D 107.7 . . ?
H28C C28' H28D 107.1 . . ?
C28' C29' H29D 109.5 . . ?
C28' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C31 C30 C11 177.28(16) . . ?
C30 C31 C32 177.49(18) . . ?
C30 C31 C32' 172.8(5) . . ?
C31 C32 C33 109.08(17) . . ?
C31 C32 C37 109.15(16) . . ?
C33 C32 C37 108.48(17) . . ?
C31 C32 C35 106.59(16) . . ?
C33 C32 C35 112.10(17) . . ?
C37 C32 C35 111.37(17) . . ?
C34 C33 C32 115.47(18) . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 114.73(15) . . ?
C36 C35 H35A 108.6 . . ?
C32 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C32 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C32 115.80(15) . . ?
C38 C37 H37A 108.3 . . ?
C32 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C32 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C32' C33' 113.8(9) . . ?
C31 C32' C35' 106.9(8) . . ?
C33' C32' C35' 109.5(8) . . ?
C31 C32' C37' 114.8(8) . . ?
C33' C32' C37' 104.6(8) . . ?
C35' C32' C37' 107.0(8) . . ?
C34' C33' C32' 114.9(9) . . ?
C34' C33' H33C 108.5 . . ?
C32' C33' H33C 108.5 . . ?
C34' C33' H33D 108.5 . . ?
C32' C33' H33D 108.5 . . ?
H33C C33' H33D 107.5 . . ?
C33' C34' H34D 109.5 . . ?
C33' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C33' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C36' C35' C32' 118.1(8) . . ?
C36' C35' H35C 107.8 . . ?
C32' C35' H35C 107.8 . . ?
C36' C35' H35D 107.8 . . ?
C32' C35' H35D 107.8 . . ?
H35C C35' H35D 107.1 . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C38' C37' C32' 113.7(11) . . ?
C38' C37' H37C 108.8 . . ?
C32' C37' H37C 108.8 . . ?
C38' C37' H37D 108.8 . . ?
C32' C37' H37D 108.8 . . ?
H37C C37' H37D 107.7 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 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
C20 C1 C2 C3 -177.29(14) . . . . ?
C21 C1 C2 C3 0.7(2) . . . . ?
C20 C1 C2 C10 2.1(2) . . . . ?
C21 C1 C2 C10 -179.90(13) . . . . ?
C1 C2 C3 C4' 179.55(14) . . . . ?
C10 C2 C3 C4' 0.2(2) . . . . ?
C1 C2 C3 C4 179.55(14) . . . . ?
C10 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 C8 0.1(2) . . . . ?
C2 C3 C4 S5 179.09(14) . . . . ?
C3 C4 S5 C6 -179.65(18) . . . . ?
C8 C4 S5 C6 -0.55(17) . . . . ?
C4 S5 C6 F1 -179.7(2) . . . . ?
C4 S5 C6 C7 2.3(6) . . . . ?
F1 C6 C7 C8 178.9(4) . . . . ?
S5 C6 C7 C8 -3.3(10) . . . . ?
C3 C4 C8 C9 -0.3(2) . . . . ?
S5 C4 C8 C9 -179.46(13) . . . . ?
C3 C4 C8 C7 178.1(5) . . . . ?
S5 C4 C8 C7 -1.1(5) . . . . ?
C6 C7 C8 C9 -179.1(4) . . . . ?
C6 C7 C8 C4 2.7(9) . . . . ?
C2 C3 C4' C8' 0.1(2) . . . . ?
C2 C3 C4' C5' -176.9(7) . . . . ?
C3 C4' C5' C6' -179.2(5) . . . . ?
C8' C4' C5' C6' 3.7(12) . . . . ?
C4' C5' C6' F1' 177.9(6) . . . . ?
C4' C5' C6' S7' -3.7(12) . . . . ?
F1' C6' S7' C8' -179.2(4) . . . . ?
C5' C6' S7' C8' 2.3(9) . . . . ?
C3 C4' C8' C9 -0.3(2) . . . . ?
C5' C4' C8' C9 177.0(7) . . . . ?
C3 C4' C8' S7' -179.4(2) . . . . ?
C5' C4' C8' S7' -2.1(7) . . . . ?
C6' S7' C8' C9 -178.9(2) . . . . ?
C6' S7' C8' C4' 0.0(3) . . . . ?
C4' C8' C9 C10 0.2(2) . . . . ?
S7' C8' C9 C10 179.1(3) . . . . ?
C4 C8 C9 C10 0.2(2) . . . . ?
C7 C8 C9 C10 -177.9(6) . . . . ?
C8' C9 C10 C11 -179.24(14) . . . . ?
C8 C9 C10 C11 -179.24(14) . . . . ?
C8' C9 C10 C2 0.0(2) . . . . ?
C8 C9 C10 C2 0.0(2) . . . . ?
C1 C2 C10 C11 -0.3(2) . . . . ?
C3 C2 C10 C11 179.05(13) . . . . ?
C1 C2 C10 C9 -179.61(13) . . . . ?
C3 C2 C10 C9 -0.2(2) . . . . ?
C9 C10 C11 C12 177.64(13) . . . . ?
C2 C10 C11 C12 -1.6(2) . . . . ?
C9 C10 C11 C30 -2.5(2) . . . . ?
C2 C10 C11 C30 178.25(13) . . . . ?
C10 C11 C12 C13 -177.74(14) . . . . ?
C30 C11 C12 C13 2.4(2) . . . . ?
C10 C11 C12 C20 1.8(2) . . . . ?
C30 C11 C12 C20 -178.04(13) . . . . ?
C11 C12 C13 C14' 178.15(14) . . . . ?
C20 C12 C13 C14' -1.4(2) . . . . ?
C11 C12 C13 C14 178.15(14) . . . . ?
C20 C12 C13 C14 -1.4(2) . . . . ?
C12 C13 C14 C18 0.7(2) . . . . ?
C12 C13 C14 S15 -178.28(13) . . . . ?
C13 C14 S15 C16 -179.4(2) . . . . ?
C18 C14 S15 C16 1.5(2) . . . . ?
C14 S15 C16 F2 178.4(3) . . . . ?
C14 S15 C16 C17 -1.3(7) . . . . ?
F2 C16 C17 C18 -179.0(5) . . . . ?
S15 C16 C17 C18 0.8(11) . . . . ?
C13 C14 C18 C19 0.8(2) . . . . ?
S15 C14 C18 C19 179.92(13) . . . . ?
C13 C14 C18 C17 179.5(5) . . . . ?
S15 C14 C18 C17 -1.4(6) . . . . ?
C16 C17 C18 C19 179.0(5) . . . . ?
C16 C17 C18 C14 0.4(10) . . . . ?
C12 C13 C14' C18' 0.7(2) . . . . ?
C12 C13 C14' C15' 174.6(7) . . . . ?
C13 C14' C15' C16' 178.0(6) . . . . ?
C18' C14' C15' C16' -7.7(11) . . . . ?
C14' C15' C16' F2' -178.4(8) . . . . ?
C14' C15' C16' S17' 5.4(13) . . . . ?
F2' C16' S17' C18' -178.0(7) . . . . ?
C15' C16' S17' C18' -1.3(10) . . . . ?
C13 C14' C18' C19 0.8(2) . . . . ?
C15' C14' C18' C19 -173.9(6) . . . . ?
C13 C14' C18' S17' -178.1(3) . . . . ?
C15' C14' C18' S17' 7.2(7) . . . . ?
C16' S17' C18' C19 177.7(4) . . . . ?
C16' S17' C18' C14' -3.4(5) . . . . ?
C14' C18' C19 C20 -1.6(2) . . . . ?
S17' C18' C19 C20 177.2(3) . . . . ?
C14 C18 C19 C20 -1.6(2) . . . . ?
C17 C18 C19 C20 180.0(6) . . . . ?
C2 C1 C20 C19 176.93(14) . . . . ?
C21 C1 C20 C19 -1.1(2) . . . . ?
C2 C1 C20 C12 -1.9(2) . . . . ?
C21 C1 C20 C12 -179.91(13) . . . . ?
C18' C19 C20 C1 -177.99(14) . . . . ?
C18 C19 C20 C1 -177.99(14) . . . . ?
C18' C19 C20 C12 0.8(2) . . . . ?
C18 C19 C20 C12 0.8(2) . . . . ?
C11 C12 C20 C1 -0.1(2) . . . . ?
C13 C12 C20 C1 179.50(14) . . . . ?
C11 C12 C20 C19 -178.92(13) . . . . ?
C13 C12 C20 C19 0.6(2) . . . . ?
C22 C23 C24 C25 64.0(2) . . . . ?
C28 C23 C24 C25 -176.64(15) . . . . ?
C26 C23 C24 C25 -54.5(2) . . . . ?
C22 C23 C26 C27 179.84(16) . . . . ?
C24 C23 C26 C27 -60.4(2) . . . . ?
C28 C23 C26 C27 60.1(2) . . . . ?
C22 C23 C28 C29 -63.2(2) . . . . ?
C24 C23 C28 C29 177.45(18) . . . . ?
C26 C23 C28 C29 55.1(2) . . . . ?
C22 C23' C24' C25' 54.0(15) . . . . ?
C28' C23' C24' C25' 174.2(13) . . . . ?
C26' C23' C24' C25' -52.6(15) . . . . ?
C22 C23' C26' C27' -175.9(9) . . . . ?
C24' C23' C26' C27' -63.6(12) . . . . ?
C28' C23' C26' C27' 69.2(12) . . . . ?
C22 C23' C28' C29' -48.2(13) . . . . ?
C24' C23' C28' C29' -166.8(10) . . . . ?
C26' C23' C28' C29' 59.2(13) . . . . ?
C31 C32 C33 C34 -62.0(3) . . . . ?
C37 C32 C33 C34 179.2(2) . . . . ?
C35 C32 C33 C34 55.8(2) . . . . ?
C31 C32 C35 C36 175.34(16) . . . . ?
C33 C32 C35 C36 56.1(2) . . . . ?
C37 C32 C35 C36 -65.7(2) . . . . ?
C31 C32 C37 C38 51.7(2) . . . . ?
C33 C32 C37 C38 170.43(15) . . . . ?
C35 C32 C37 C38 -65.7(2) . . . . ?
C31 C32' C33' C34' -60.7(14) . . . . ?
C35' C32' C33' C34' 58.9(13) . . . . ?
C37' C32' C33' C34' 173.3(11) . . . . ?
C31 C32' C35' C36' -179.6(10) . . . . ?
C33' C32' C35' C36' 56.7(13) . . . . ?
C37' C32' C35' C36' -56.1(13) . . . . ?
C31 C32' C37' C38' 54.9(17) . . . . ?
C33' C32' C37' C38' -179.6(14) . . . . ?
C35' C32' C37' C38' -63.5(15) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.051

