# Electronic Supplementary Material (ESI) for ChemComm.
# 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_10_DMSO
_database_code_depnum_ccdc_archive 'CCDC 2105359'
loop_
_audit_author_name
_audit_author_address
'UDAYA H S'
;IISER Pune
India
;
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_S10_DMSO            
;
PROBLEM: Atom F6              has ADP max/min Ratio .....        4.9 prolat
RESPONSE: The variation in ADP max/min ratio of atom F6 caused by dynamic 
diorder or due to thermal motion.
;
_vrf_PLAT230_10_DMSO             
;
PROBLEM: Hirshfeld Test Diff for    C35      --C36      .        8.7 s.u.  
RESPONSE: The alert is due to the poor quality diffraction data collected 
from a thin size crystal.
;
_vrf_PLAT234_10_DMSO             
;
PROBLEM: Large Hirshfeld Difference C36      --C37      .       0.26 Ang.  
RESPONSE: The alert is due to the poor quality diffraction data collected 
from a thin size crystal.
;
_vrf_PLAT340_10_DMSO             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01204 Ang.  
RESPONSE: The alert is due to weak diffraction of crystal. 
Several attempts made by different crystal to resolve but among 
them this crystal is the best.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C110 H20 F49.21 S10, C O S, 4(C2 H6 O S)'
_chemical_formula_sum            'C119 H44 F49.21 O5 S15'
_chemical_formula_weight         2969.43

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   32.114(10)
_cell_length_b                   17.231(4)
_cell_length_c                   21.376(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.380(13)
_cell_angle_gamma                90
_cell_volume                     11755(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.83

_exptl_crystal_description       Block
_exptl_crystal_colour            'Mettalic green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             5923.4
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    0.411
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92329
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10349
_reflns_number_gt                6744
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1804P)²+142.8711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10340
_refine_ls_number_parameters     967
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0993
_refine_ls_wR_factor_ref         0.3331
_refine_ls_wR_factor_gt          0.2625
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_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
C26 C 0.2777(6) 0.4087(13) 0.5761(11) 0.049(5) Uani 0.605(11) 1 d . U P A .
C27 C 0.2502(7) 0.3445(11) 0.5812(12) 0.072(5) Uani 0.605(11) 1 d . U P A .
C28 C 0.2416(8) 0.3200(13) 0.6438(13) 0.077(6) Uani 0.605(11) 1 d . U P . .
C29 C 0.2627(9) 0.3570(14) 0.6972(12) 0.094(8) Uani 0.605(11) 1 d . U P A .
C30 C 0.2866(8) 0.4146(17) 0.6916(12) 0.090(6) Uani 0.605(11) 1 d . U P . .
C31 C 0.2947(8) 0.4373(16) 0.6301(10) 0.073(6) Uani 0.605(11) 1 d . U P A .
C1 C 0.2439(3) 0.5935(5) 0.4092(4) 0.052(2) Uani 1 1 d . . . . .
H1 H 0.243103 0.623644 0.371920 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2717(3) 0.5344(5) 0.4231(4) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.292442 0.521162 0.396423 0.071 Uiso 1 1 calc R U . . .
C3 C 0.2677(3) 0.4948(5) 0.4789(4) 0.0488(19) Uani 1 1 d . . . . .
C4 C 0.2907(2) 0.4325(4) 0.5090(4) 0.0457(18) Uani 1 1 d . . . . .
C5 C 0.3265(2) 0.3972(4) 0.4896(4) 0.0412(17) Uani 1 1 d . . . . .
C6 C 0.3509(2) 0.3380(5) 0.5222(4) 0.0478(19) Uani 1 1 d . . . . .
H6 H 0.344772 0.317680 0.561460 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3841(2) 0.3127(4) 0.4921(4) 0.0410(17) Uani 1 1 d . . . . .
H7 H 0.403068 0.273841 0.509014 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3873(2) 0.3494(4) 0.4341(4) 0.0416(17) Uani 1 1 d . . . . .
C9 C 0.4163(2) 0.3332(4) 0.3914(4) 0.0401(17) Uani 1 1 d . . . . .
C10 C 0.4242(2) 0.3765(4) 0.3377(4) 0.0424(17) Uani 1 1 d . . . . .
C11 C 0.4461(3) 0.3531(4) 0.2877(4) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.458929 0.303520 0.285911 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4474(2) 0.4088(4) 0.2414(4) 0.0443(18) Uani 1 1 d . . . . .
H12 H 0.460654 0.400569 0.204381 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4274(2) 0.4787(4) 0.2541(4) 0.0421(17) Uani 1 1 d . . . . .
C14 C 0.4231(2) 0.5446(4) 0.2156(4) 0.0411(17) Uani 1 1 d . . . . .
C15 C 0.4084(2) 0.6185(4) 0.2308(3) 0.0395(16) Uani 1 1 d . . . . .
C16 C 0.4021(3) 0.6838(5) 0.1909(4) 0.0484(19) Uani 1 1 d . . . . .
H16 H 0.407499 0.682997 0.148091 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3873(3) 0.7493(5) 0.2195(4) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.382140 0.797338 0.198229 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3806(3) 0.7375(4) 0.2831(3) 0.0418(17) Uani 1 1 d . . . . .
C19 C 0.3639(3) 0.7928(4) 0.3225(4) 0.0417(17) Uani 1 1 d . . . . .
C20 C 0.3587(2) 0.7839(4) 0.3865(3) 0.0377(16) Uani 1 1 d . . . . .
C21 C 0.3693(3) 0.7253(4) 0.4311(4) 0.0440(18) Uani 1 1 d . . . . .
H21 H 0.383981 0.679646 0.421829 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3566(2) 0.7393(4) 0.4889(3) 0.0366(16) Uani 1 1 d . . . . .
H22 H 0.362739 0.705131 0.523536 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3336(2) 0.8090(4) 0.4931(3) 0.0331(15) Uani 1 1 d . . . . .
C24 C 0.3125(2) 0.8332(4) 0.5442(3) 0.0298(14) Uani 1 1 d . . . . .
C25 C 0.2837(2) 0.8942(4) 0.5447(3) 0.0373(16) Uani 1 1 d . . . . .
C32 C 0.4415(3) 0.2601(4) 0.4027(4) 0.053(2) Uani 1 1 d . . . . .
C33 C 0.4215(5) 0.1882(5) 0.4060(5) 0.073(3) Uani 1 1 d . U . . .
C34 C 0.4481(5) 0.1212(7) 0.4197(5) 0.089(3) Uani 1 1 d . U . . .
C35 C 0.4868(6) 0.1263(9) 0.4291(7) 0.099(4) Uani 1 1 d . U . . .
C36 C 0.5090(5) 0.1944(13) 0.4245(6) 0.125(7) Uani 1 1 d . . . . .
C37 C 0.4853(4) 0.2637(7) 0.4122(5) 0.074(3) Uani 1 1 d . . . . .
C38 C 0.4361(2) 0.5362(4) 0.1500(4) 0.0426(17) Uani 1 1 d . . . . .
C39 C 0.4153(3) 0.4840(5) 0.1073(4) 0.0479(19) Uani 1 1 d . . . . .
C40 C 0.4241(3) 0.4807(5) 0.0459(4) 0.052(2) Uani 1 1 d . . . . .
C41 C 0.4524(3) 0.5300(5) 0.0256(4) 0.052(2) Uani 1 1 d . . . . .
C42 C 0.4753(3) 0.5798(5) 0.0672(4) 0.057(2) Uani 1 1 d . . . . .
C43 C 0.4668(3) 0.5815(4) 0.1291(4) 0.0447(18) Uani 1 1 d . . . . .
C44 C 0.3494(2) 0.8673(4) 0.2920(3) 0.0383(16) Uani 1 1 d . . . . .
C45 C 0.3102(3) 0.8736(5) 0.2591(5) 0.063(2) Uani 1 1 d . . . . .
C46 C 0.2944(3) 0.9442(6) 0.2369(6) 0.077(3) Uani 1 1 d . . . . .
C47 C 0.3182(3) 1.0094(5) 0.2480(5) 0.059(2) Uani 1 1 d . . . . .
C48 C 0.3570(3) 1.0061(4) 0.2783(4) 0.056(2) Uani 1 1 d . . . . .
C49 C 0.3722(3) 0.9343(4) 0.3004(4) 0.0483(19) Uani 1 1 d . . . . .
C50 C 0.3175(2) 0.7825(4) 0.6017(3) 0.0322(15) Uani 1 1 d . . . . .
C51 C 0.2932(3) 0.7188(5) 0.6073(4) 0.050(2) Uani 1 1 d . . . . .
C52 C 0.2959(3) 0.6723(5) 0.6608(4) 0.054(2) Uani 1 1 d . . . . .
C53 C 0.3251(2) 0.6892(4) 0.7099(4) 0.0421(17) Uani 1 1 d . . . . .
C54 C 0.3504(2) 0.7527(4) 0.7064(4) 0.0437(18) Uani 1 1 d . . . . .
C55 C 0.3462(2) 0.7975(4) 0.6522(3) 0.0342(15) Uani 1 1 d . . . . .
C56 C 0.4813(6) 0.8435(9) 0.1680(8) 0.131(6) Uani 1 1 d . . . . .
H56A H 0.500248 0.884150 0.186166 0.197 Uiso 1 1 calc R U . . .
H56B H 0.489920 0.793312 0.186753 0.197 Uiso 1 1 calc R U . . .
H56C H 0.452612 0.855196 0.176823 0.197 Uiso 1 1 calc R U . . .
C57 C 0.5326(4) 0.7959(8) 0.0902(6) 0.091(4) Uani 1 1 d . . . . .
H57A H 0.537755 0.759253 0.125212 0.137 Uiso 1 1 calc R U . . .
H57B H 0.554355 0.836003 0.093879 0.137 Uiso 1 1 calc R U . . .
H57C H 0.533096 0.768166 0.050240 0.137 Uiso 1 1 calc R U . . .
C58 C 0.1067(3) 0.5041(7) 0.4486(5) 0.074(3) Uani 1 1 d . . . . .
H58A H 0.101014 0.558057 0.435973 0.111 Uiso 1 1 calc R U . . .
H58B H 0.122092 0.502800 0.490780 0.111 Uiso 1 1 calc R U . . .
H58C H 0.080107 0.476143 0.448931 0.111 Uiso 1 1 calc R U . . .
C59 C 0.1077(2) 0.4375(4) 0.3392(4) 0.0427(18) Uani 1 1 d . . . . .
H59A H 0.098070 0.484625 0.316294 0.064 Uiso 0.40(9) 1 calc R U P . .
H59B H 0.083706 0.410439 0.353503 0.064 Uiso 0.40(9) 1 calc R U P . .
H59C H 0.121671 0.403440 0.311260 0.064 Uiso 0.40(9) 1 calc R U P . .
H59D H 0.104228 0.381044 0.337744 0.064 Uiso 0.60(9) 1 calc R U P . .
H59E H 0.118592 0.455231 0.300534 0.064 Uiso 0.60(9) 1 calc R U P . .
H59F H 0.080627 0.462230 0.342778 0.064 Uiso 0.60(9) 1 calc R U P . .
C60 C 0.4653(6) 0.0671(15) 0.2168(12) 0.087(8) Uani 0.5 1 d . . P . .
F1 F 0.2324(5) 0.3112(8) 0.5312(10) 0.102(4) Uani 0.605(11) 1 d . U P . .
F2 F 0.2165(6) 0.2594(11) 0.6493(17) 0.226(18) Uani 0.605(11) 1 d . . P A .
F3 F 0.2554(6) 0.3296(11) 0.7551(8) 0.141(6) Uani 0.605(11) 1 d . U P . .
F4 F 0.3038(7) 0.4494(15) 0.7438(7) 0.155(7) Uani 0.605(11) 1 d . U P A .
F5 F 0.3207(6) 0.4976(12) 0.6293(9) 0.106(6) Uani 0.605(11) 1 d . U P . .
F6 F 0.3818(3) 0.1816(3) 0.3961(3) 0.042(2) Uani 0.605(11) 1 d . . P . .
F7 F 0.4264(4) 0.0534(4) 0.4222(4) 0.145(4) Uani 1 1 d . U . . .
F8 F 0.5121(4) 0.0610(5) 0.4420(4) 0.169(5) Uani 1 1 d . U . . .
F9 F 0.5507(3) 0.1996(7) 0.4335(4) 0.173(5) Uani 1 1 d . . . . .
F10 F 0.50586(19) 0.3297(5) 0.4096(3) 0.097(2) Uani 1 1 d . . . . .
F11 F 0.38679(17) 0.4348(3) 0.1247(2) 0.0632(14) Uani 1 1 d . . . . .
F12 F 0.40398(18) 0.4297(3) 0.0055(2) 0.0649(14) Uani 1 1 d . . . . .
F13 F 0.46111(18) 0.5276(3) -0.0346(2) 0.0672(14) Uani 1 1 d . . . . .
F14 F 0.50478(18) 0.6262(3) 0.0469(3) 0.0727(16) Uani 1 1 d . . . . .
F15 F 0.48963(15) 0.6302(3) 0.1686(2) 0.0555(12) Uani 1 1 d . . . . .
F16 F 0.2860(2) 0.8110(4) 0.2493(4) 0.115(3) Uani 1 1 d . . . . .
F17 F 0.2568(2) 0.9482(5) 0.2046(5) 0.136(4) Uani 1 1 d . . . . .
F18 F 0.3030(2) 1.0789(3) 0.2260(3) 0.090(2) Uani 1 1 d . . . . .
F19 F 0.3810(3) 1.0689(3) 0.2870(3) 0.100(2) Uani 1 1 d . . . . .
F20 F 0.4112(2) 0.9307(3) 0.3303(3) 0.0832(19) Uani 1 1 d . . . . .
F21 F 0.2640(2) 0.7000(4) 0.5585(3) 0.091(2) Uani 1 1 d . . . . .
F22 F 0.2706(2) 0.6096(4) 0.6636(3) 0.094(2) Uani 1 1 d . . . . .
F23 F 0.32829(17) 0.6461(3) 0.7620(2) 0.0602(13) Uani 1 1 d . . . . .
F24 F 0.37798(19) 0.7709(3) 0.7555(2) 0.0726(16) Uani 1 1 d . . . . .
F25 F 0.37171(15) 0.8601(3) 0.6508(2) 0.0583(13) Uani 1 1 d . . . . .
O1 O 0.4517(3) 0.7860(6) 0.0715(5) 0.107(3) Uani 1 1 d . . . . .
O2 O 0.1450(7) 0.3824(13) 0.4407(11) 0.335(18) Uani 1 1 d . . . . .
O3 O 0.500000 0.1982(11) 0.250000 0.170(7) Uani 1 2 d S TU P . .
S1 S 0.34777(7) 0.41942(11) 0.42013(9) 0.0461(5) Uani 1 1 d . . . . .
S2 S 0.40660(6) 0.47187(10) 0.32585(9) 0.0418(5) Uani 1 1 d . . . . .
S3 S 0.39424(6) 0.64250(10) 0.30563(9) 0.0411(5) Uani 1 1 d . . . . .
S4 S 0.33101(6) 0.85761(9) 0.42120(8) 0.0366(4) Uani 1 1 d . . . . .
S5 S 0.27364(6) 0.96423(10) 0.48541(9) 0.0401(5) Uani 1 1 d . . . . .
S6 S 0.48289(11) 0.8399(2) 0.0923(2) 0.1137(14) Uani 1 1 d . . . . .
S7 S 0.13738(8) 0.45864(14) 0.39377(13) 0.0676(7) Uani 1 1 d . . . . .
S8 S 0.4881(2) 0.1299(3) 0.2646(3) 0.0785(17) Uani 0.5 1 d . . P . .
F1_1 F 0.3224(6) 0.4624(9) 0.6333(10) 0.052(4) Uani 0.395(11) 1 d D U P A -1
F2_1 F 0.2911(4) 0.3980(7) 0.7324(6) 0.056(4) Uani 0.395(11) 1 d D U P A -1
F3_1 F 0.2284(3) 0.2960(6) 0.7162(5) 0.040(3) Uani 0.395(11) 1 d D U P A -1
F4_1 F 0.1967(4) 0.2567(6) 0.5953(7) 0.053(4) Uani 0.395(11) 1 d D U P A -1
F5_1 F 0.2279(4) 0.3236(7) 0.4943(6) 0.045(3) Uani 0.395(11) 1 d D U P A -1
C1_1 C 0.2755(6) 0.3945(11) 0.5617(10) 0.028(5) Uani 0.395(11) 1 d D U P A -1
C2_1 C 0.2913(7) 0.4120(10) 0.6230(8) 0.037(5) Uani 0.395(11) 1 d D U P A -1
C3_1 C 0.2755(5) 0.3795(8) 0.6745(7) 0.035(4) Uani 0.395(11) 1 d D U P A -1
C4_1 C 0.2428(5) 0.3266(9) 0.6661(7) 0.028(4) Uani 0.395(11) 1 d D U P A -1
C5_1 C 0.2272(4) 0.3078(7) 0.6045(6) 0.026(3) Uani 0.395(11) 1 d D U P A -1
C6_1 C 0.2431(5) 0.3412(9) 0.5528(8) 0.034(4) Uani 0.395(11) 1 d D U P A -1


_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
C26 C2_1 1.05(3) . ?
C26 C31 1.32(3) . ?
C26 C27 1.43(3) . ?
C26 C4 1.59(2) . ?
C26 C6_1 1.65(3) . ?
C27 C6_1 0.63(2) . ?
C27 C5_1 1.13(3) . ?
C27 F1 1.29(3) . ?
C27 C1_1 1.29(3) . ?
C27 C28 1.46(3) . ?
C27 C4_1 1.88(3) . ?
C27 C2_1 1.91(3) . ?
C28 C5_1 0.94(3) . ?
C28 F2 1.33(3) . ?
C28 C29 1.41(4) . ?
C28 C3_1 1.58(3) . ?
C28 F3_1 1.70(2) . ?
C28 C6_1 1.99(3) . ?
C29 C3_1 0.77(2) . ?
C29 C4_1 1.01(4) . ?
C29 C30 1.27(4) . ?
C29 F2_1 1.32(4) . ?
C29 F3 1.37(2) . ?
C29 F3_1 1.61(3) . ?
C30 C3_1 0.77(3) . ?
C30 F2_1 0.91(2) . ?
C30 F4 1.33(3) . ?
C30 C31 1.42(3) . ?
C30 C2_1 1.49(3) . ?
C31 F1_1 0.98(3) . ?
C31 F5 1.33(3) . ?
C31 C3_1 1.55(3) . ?
C31 C1_1 1.69(3) . ?
C1 C2 1.367(11) . ?
C1 C25 1.410(11) 7_566 ?
C1 H1 0.9500 . ?
C2 C3 1.393(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(10) . ?
C3 S5 1.752(8) 7_566 ?
C4 C5 1.403(11) . ?
C4 C1_1 1.43(3) . ?
C5 C6 1.420(11) . ?
C5 S1 1.745(8) . ?
C6 C7 1.376(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(10) . ?
C8 S1 1.753(7) . ?
C9 C10 1.416(11) . ?
C9 C32 1.502(10) . ?
C10 C11 1.403(11) . ?
C10 S2 1.746(7) . ?
C11 C12 1.383(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(11) . ?
C13 S2 1.744(8) . ?
C14 C15 1.409(10) . ?
C14 C38 1.513(10) . ?
C15 C16 1.413(11) . ?
C15 S3 1.760(7) . ?
C16 C17 1.392(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.415(10) . ?
C18 S3 1.748(7) . ?
C19 C20 1.404(10) . ?
C19 C44 1.491(10) . ?
C20 C21 1.405(10) . ?
C20 S4 1.761(7) . ?
C21 C22 1.364(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.419(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(10) . ?
C23 S4 1.745(7) . ?
C24 C25 1.403(10) . ?
C24 C50 1.502(9) . ?
C25 S5 1.754(7) . ?
C32 C33 1.401(15) . ?
C32 C37 1.399(16) . ?
C33 F6 1.275(14) . ?
C33 C34 1.446(16) . ?
C34 C35 1.24(2) . ?
C34 F7 1.366(16) . ?
C35 C36 1.38(2) . ?
C35 F8 1.398(15) . ?
C36 F9 1.334(19) . ?
C36 C37 1.424(19) . ?
C37 F10 1.320(14) . ?
C38 C43 1.371(11) . ?
C38 C39 1.398(11) . ?
C39 F11 1.330(10) . ?
C39 C40 1.374(12) . ?
C40 F12 1.345(10) . ?
C40 C41 1.350(12) . ?
C41 F13 1.348(9) . ?
C41 C42 1.387(13) . ?
C42 F14 1.348(10) . ?
C42 C43 1.381(12) . ?
C43 F15 1.349(9) . ?
C44 C49 1.369(11) . ?
C44 C45 1.377(12) . ?
C45 F16 1.332(11) . ?
C45 C46 1.380(13) . ?
C46 F17 1.327(12) . ?
C46 C47 1.364(15) . ?
C47 C48 1.340(14) . ?
C47 F18 1.358(9) . ?
C48 F19 1.330(10) . ?
C48 C49 1.392(11) . ?
C49 F20 1.342(10) . ?
C50 C51 1.358(11) . ?
C50 C55 1.365(10) . ?
C51 F21 1.361(9) . ?
C51 C52 1.392(11) . ?
C52 F22 1.356(9) . ?
C52 C53 1.359(12) . ?
C53 F23 1.334(8) . ?
C53 C54 1.372(11) . ?
C54 F24 1.333(9) . ?
C54 C55 1.387(11) . ?
C55 F25 1.356(8) . ?
C56 S6 1.628(17) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 S6 1.771(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 S7 1.793(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 S7 1.467(8) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 H59D 0.9800 . ?
C59 H59E 0.9800 . ?
C59 H59F 0.9800 . ?
C60 S8 1.61(2) . ?
C60 S8 1.85(2) 2_655 ?
F1 C6_1 0.751(19) . ?
F1 F5_1 0.814(16) . ?
F1 C5_1 1.59(2) . ?
F2 F4_1 1.26(3) . ?
F2 C5_1 1.34(2) . ?
F2 C4_1 1.45(3) . ?
F2 F3_1 1.57(4) . ?
F3 F3_1 1.27(2) . ?
F3 F2_1 1.75(2) . ?
F3 C4_1 1.90(2) . ?
F4 F2_1 0.99(2) . ?
F5 F1_1 0.61(2) . ?
F5 C2_1 1.75(2) . ?
O1 S6 1.400(9) . ?
O2 S7 1.655(15) . ?
O3 S8 1.287(18) . ?
O3 S8 1.287(18) 2_655 ?
S8 S8 1.038(10) 2_655 ?
F1_1 C2_1 1.322(18) . ?
F2_1 C3_1 1.323(17) . ?
F3_1 C4_1 1.323(16) . ?
F4_1 C5_1 1.316(15) . ?
F5_1 C6_1 1.324(17) . ?
C1_1 C2_1 1.385(17) . ?
C1_1 C6_1 1.386(17) . ?
C2_1 C3_1 1.381(16) . ?
C3_1 C4_1 1.387(16) . ?
C4_1 C5_1 1.394(15) . ?
C5_1 C6_1 1.392(15) . ?

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_1 C26 C31 18.9(16) . . ?
C2_1 C26 C27 99(2) . . ?
C31 C26 C27 115(2) . . ?
C2_1 C26 C4 136(2) . . ?
C31 C26 C4 124.8(16) . . ?
C27 C26 C4 119.6(19) . . ?
C2_1 C26 C6_1 121(2) . . ?
C31 C26 C6_1 137(2) . . ?
C27 C26 C6_1 22.1(11) . . ?
C4 C26 C6_1 98.3(15) . . ?
C6_1 C27 C5_1 101(3) . . ?
C6_1 C27 F1 23(2) . . ?
C5_1 C27 F1 82.2(18) . . ?
C6_1 C27 C1_1 85(3) . . ?
C5_1 C27 C1_1 171(2) . . ?
F1 C27 C1_1 105.6(18) . . ?
C6_1 C27 C26 99(3) . . ?
C5_1 C27 C26 155(2) . . ?
F1 C27 C26 120(2) . . ?
C1_1 C27 C26 15.5(15) . . ?
C6_1 C27 C28 141(4) . . ?
C5_1 C27 C28 39.9(14) . . ?
F1 C27 C28 121(2) . . ?
C1_1 C27 C28 133(2) . . ?
C26 C27 C28 118(2) . . ?
C6_1 C27 C4_1 148(3) . . ?
C5_1 C27 C4_1 47.5(10) . . ?
F1 C27 C4_1 129.4(17) . . ?
C1_1 C27 C4_1 125.1(18) . . ?
C26 C27 C4_1 110.3(18) . . ?
C28 C27 C4_1 8.4(13) . . ?
C6_1 C27 C2_1 132(3) . . ?
C5_1 C27 C2_1 126.0(19) . . ?
F1 C27 C2_1 151.7(18) . . ?
C1_1 C27 C2_1 46.6(10) . . ?
C26 C27 C2_1 32.9(13) . . ?
C28 C27 C2_1 86.5(17) . . ?
C4_1 C27 C2_1 78.6(11) . . ?
C5_1 C28 F2 70(2) . . ?
C5_1 C28 C29 166(2) . . ?
F2 C28 C29 122(2) . . ?
C5_1 C28 C27 50.6(16) . . ?
F2 C28 C27 119(3) . . ?
C29 C28 C27 119.1(19) . . ?
C5_1 C28 C3_1 140(2) . . ?
F2 C28 C3_1 150(3) . . ?
C29 C28 C3_1 29.2(10) . . ?
C27 C28 C3_1 90.0(16) . . ?
C5_1 C28 F3_1 128(2) . . ?
F2 C28 F3_1 61.0(17) . . ?
C29 C28 F3_1 61.4(15) . . ?
C27 C28 F3_1 175.8(18) . . ?
C3_1 C28 F3_1 90.6(16) . . ?
C5_1 C28 C6_1 39.1(11) . . ?
F2 C28 C6_1 108(2) . . ?
C29 C28 C6_1 130.2(16) . . ?
C27 C28 C6_1 11.5(11) . . ?
C3_1 C28 C6_1 101.2(13) . . ?
F3_1 C28 C6_1 166.5(18) . . ?
C3_1 C29 C4_1 101(3) . . ?
C3_1 C29 C30 35(2) . . ?
C4_1 C29 C30 133(2) . . ?
C3_1 C29 F2_1 73(3) . . ?
C4_1 C29 F2_1 174(2) . . ?
C30 C29 F2_1 41.2(15) . . ?
C3_1 C29 F3 154(4) . . ?
C4_1 C29 F3 105(2) . . ?
C30 C29 F3 121(3) . . ?
F2_1 C29 F3 81(2) . . ?
C3_1 C29 C28 88(3) . . ?
C4_1 C29 C28 13.4(14) . . ?
C30 C29 C28 121(2) . . ?
F2_1 C29 C28 160(2) . . ?
F3 C29 C28 117(2) . . ?
C3_1 C29 F3_1 156(4) . . ?
C4_1 C29 F3_1 55.2(16) . . ?
C30 C29 F3_1 167(2) . . ?
F2_1 C29 F3_1 130.8(18) . . ?
F3 C29 F3_1 49.7(12) . . ?
C28 C29 F3_1 68.1(17) . . ?
C3_1 C30 F2_1 103(3) . . ?
C3_1 C30 C29 35(2) . . ?
F2_1 C30 C29 72(2) . . ?
C3_1 C30 F4 151(3) . . ?
F2_1 C30 F4 48.3(18) . . ?
C29 C30 F4 118(3) . . ?
C3_1 C30 C31 84(3) . . ?
F2_1 C30 C31 161(3) . . ?
C29 C30 C31 118(3) . . ?
F4 C30 C31 123(3) . . ?
C3_1 C30 C2_1 67(2) . . ?
F2_1 C30 C2_1 155(3) . . ?
C29 C30 C2_1 101(2) . . ?
F4 C30 C2_1 139(2) . . ?
C31 C30 C2_1 18.3(14) . . ?
F1_1 C31 C26 120(2) . . ?
F1_1 C31 F5 25.4(16) . . ?
C26 C31 F5 118.5(18) . . ?
F1_1 C31 C30 108(3) . . ?
C26 C31 C30 128(2) . . ?
F5 C31 C30 114(2) . . ?
F1_1 C31 C3_1 131(3) . . ?
C26 C31 C3_1 98(2) . . ?
F5 C31 C3_1 143(2) . . ?
C30 C31 C3_1 29.8(13) . . ?
F1_1 C31 C1_1 119(3) . . ?
C26 C31 C1_1 4.6(14) . . ?
F5 C31 C1_1 119.7(19) . . ?
C30 C31 C1_1 126(3) . . ?
C3_1 C31 C1_1 97(2) . . ?
C2 C1 C25 114.0(7) . 7_566 ?
C2 C1 H1 123.0 . . ?
C25 C1 H1 123.0 7_566 . ?
C1 C2 C3 115.4(8) . . ?
C1 C2 H2 122.3 . . ?
C3 C2 H2 122.3 . . ?
C2 C3 C4 131.9(8) . . ?
C2 C3 S5 108.8(6) . 7_566 ?
C4 C3 S5 119.3(6) . 7_566 ?
C5 C4 C3 126.7(7) . . ?
C5 C4 C1_1 113.3(10) . . ?
C3 C4 C1_1 119.9(10) . . ?
C5 C4 C26 117.4(9) . . ?
C3 C4 C26 115.4(9) . . ?
C1_1 C4 C26 13.7(11) . . ?
C4 C5 C6 126.2(7) . . ?
C4 C5 S1 124.6(6) . . ?
C6 C5 S1 109.2(6) . . ?
C7 C6 C5 114.3(7) . . ?
C7 C6 H6 122.8 . . ?
C5 C6 H6 122.8 . . ?
C6 C7 C8 114.0(7) . . ?
C6 C7 H7 123.0 . . ?
C8 C7 H7 123.0 . . ?
C9 C8 C7 127.2(7) . . ?
C9 C8 S1 123.2(6) . . ?
C7 C8 S1 109.6(5) . . ?
C8 C9 C10 127.8(7) . . ?
C8 C9 C32 116.6(7) . . ?
C10 C9 C32 115.6(6) . . ?
C11 C10 C9 127.9(7) . . ?
C11 C10 S2 110.1(6) . . ?
C9 C10 S2 122.0(5) . . ?
C12 C11 C10 113.7(6) . . ?
C12 C11 H11 123.2 . . ?
C10 C11 H11 123.2 . . ?
C11 C12 C13 114.0(7) . . ?
C11 C12 H12 123.0 . . ?
C13 C12 H12 123.0 . . ?
C14 C13 C12 126.8(7) . . ?
C14 C13 S2 123.4(5) . . ?
C12 C13 S2 109.8(6) . . ?
C13 C14 C15 127.6(7) . . ?
C13 C14 C38 116.7(6) . . ?
C15 C14 C38 115.7(7) . . ?
C14 C15 C16 127.5(7) . . ?
C14 C15 S3 123.4(6) . . ?
C16 C15 S3 109.1(5) . . ?
C17 C16 C15 114.4(7) . . ?
C17 C16 H16 122.8 . . ?
C15 C16 H16 122.8 . . ?
C16 C17 C18 113.7(7) . . ?
C16 C17 H17 123.2 . . ?
C18 C17 H17 123.2 . . ?
C17 C18 C19 125.7(7) . . ?
C17 C18 S3 109.8(5) . . ?
C19 C18 S3 124.5(6) . . ?
C20 C19 C18 126.9(6) . . ?
C20 C19 C44 117.0(6) . . ?
C18 C19 C44 116.1(6) . . ?
C19 C20 C21 134.0(6) . . ?
C19 C20 S4 116.9(5) . . ?
C21 C20 S4 109.1(5) . . ?
C22 C21 C20 114.5(6) . . ?
C22 C21 H21 122.8 . . ?
C20 C21 H21 122.8 . . ?
C21 C22 C23 114.7(6) . . ?
C21 C22 H22 122.6 . . ?
C23 C22 H22 122.6 . . ?
C24 C23 C22 126.7(6) . . ?
C24 C23 S4 124.2(5) . . ?
C22 C23 S4 108.8(5) . . ?
C25 C24 C23 127.0(6) . . ?
C25 C24 C50 116.0(6) . . ?
C23 C24 C50 116.5(6) . . ?
C24 C25 C1 125.8(7) . 7_566 ?
C24 C25 S5 125.4(5) . . ?
C1 C25 S5 108.8(5) 7_566 . ?
C33 C32 C37 119.4(9) . . ?
C33 C32 C9 120.5(9) . . ?
C37 C32 C9 120.0(9) . . ?
F6 C33 C32 121.8(8) . . ?
F6 C33 C34 121.4(11) . . ?
C32 C33 C34 116.8(13) . . ?
C35 C34 F7 124.2(14) . . ?
C35 C34 C33 122.3(14) . . ?
F7 C34 C33 113.4(14) . . ?
C34 C35 C36 124.4(14) . . ?
C34 C35 F8 121.7(17) . . ?
C36 C35 F8 113.8(16) . . ?
F9 C36 C35 124.3(16) . . ?
F9 C36 C37 118.6(19) . . ?
C35 C36 C37 117.0(14) . . ?
F10 C37 C32 122.1(8) . . ?
F10 C37 C36 118.1(13) . . ?
C32 C37 C36 119.8(14) . . ?
C43 C38 C39 117.6(7) . . ?
C43 C38 C14 121.9(7) . . ?
C39 C38 C14 120.4(7) . . ?
F11 C39 C40 117.5(7) . . ?
F11 C39 C38 121.4(7) . . ?
C40 C39 C38 121.1(8) . . ?
F12 C40 C41 119.8(8) . . ?
F12 C40 C39 120.4(8) . . ?
C41 C40 C39 119.8(8) . . ?
F13 C41 C40 120.4(8) . . ?
F13 C41 C42 118.6(8) . . ?
C40 C41 C42 120.8(8) . . ?
F14 C42 C43 121.1(8) . . ?
F14 C42 C41 120.2(8) . . ?
C43 C42 C41 118.7(8) . . ?
F15 C43 C38 120.8(7) . . ?
F15 C43 C42 117.5(7) . . ?
C38 C43 C42 121.7(7) . . ?
C49 C44 C45 116.5(7) . . ?
C49 C44 C19 122.2(7) . . ?
C45 C44 C19 120.9(7) . . ?
F16 C45 C44 120.1(7) . . ?
F16 C45 C46 118.3(9) . . ?
C44 C45 C46 121.6(9) . . ?
F17 C46 C47 120.5(9) . . ?
F17 C46 C45 120.2(10) . . ?
C47 C46 C45 119.3(9) . . ?
C48 C47 F18 119.0(9) . . ?
C48 C47 C46 121.4(8) . . ?
F18 C47 C46 119.6(9) . . ?
F19 C48 C47 121.7(8) . . ?
F19 C48 C49 120.0(9) . . ?
C47 C48 C49 118.3(8) . . ?
F20 C49 C44 118.7(7) . . ?
F20 C49 C48 118.5(7) . . ?
C44 C49 C48 122.8(8) . . ?
C51 C50 C55 115.4(6) . . ?
C51 C50 C24 122.1(6) . . ?
C55 C50 C24 122.4(6) . . ?
C50 C51 F21 118.5(7) . . ?
C50 C51 C52 123.6(7) . . ?
F21 C51 C52 117.9(7) . . ?
F22 C52 C53 120.1(7) . . ?
F22 C52 C51 120.9(7) . . ?
C53 C52 C51 119.0(7) . . ?
F23 C53 C52 120.6(7) . . ?
F23 C53 C54 119.8(7) . . ?
C52 C53 C54 119.5(7) . . ?
F24 C54 C53 119.4(7) . . ?
F24 C54 C55 121.5(7) . . ?
C53 C54 C55 119.1(7) . . ?
F25 C55 C50 119.4(6) . . ?
F25 C55 C54 117.3(6) . . ?
C50 C55 C54 123.3(6) . . ?
S6 C56 H56A 109.5 . . ?
S6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
S6 C57 H57A 109.5 . . ?
S6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S7 C58 H58A 109.5 . . ?
S7 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S7 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
S7 C59 H59A 109.5 . . ?
S7 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
S7 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
S7 C59 H59D 109.5 . . ?
H59A C59 H59D 141.1 . . ?
H59B C59 H59D 56.3 . . ?
H59C C59 H59D 56.3 . . ?
S7 C59 H59E 109.5 . . ?
H59A C59 H59E 56.3 . . ?
H59B C59 H59E 141.1 . . ?
H59C C59 H59E 56.3 . . ?
H59D C59 H59E 109.5 . . ?
S7 C59 H59F 109.5 . . ?
H59A C59 H59F 56.3 . . ?
H59B C59 H59F 56.3 . . ?
H59C C59 H59F 141.1 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
S8 C60 S8 34.0(5) . 2_655 ?
C6_1 F1 F5_1 116(3) . . ?
C6_1 F1 C27 18.8(16) . . ?
F5_1 F1 C27 134(2) . . ?
C6_1 F1 C5_1 60.8(17) . . ?
F5_1 F1 C5_1 159(2) . . ?
C27 F1 C5_1 44.5(13) . . ?
F4_1 F2 C28 101.4(18) . . ?
F4_1 F2 C5_1 60.7(13) . . ?
C28 F2 C5_1 41.0(13) . . ?
F4_1 F2 C4_1 118.5(12) . . ?
C28 F2 C4_1 19.5(13) . . ?
C5_1 F2 C4_1 59.6(10) . . ?
F4_1 F2 F3_1 154.0(17) . . ?
C28 F2 F3_1 71(2) . . ?
C5_1 F2 F3_1 110.2(18) . . ?
C4_1 F2 F3_1 51.7(13) . . ?
F3_1 F3 C29 74.9(18) . . ?
F3_1 F3 F2_1 123.0(12) . . ?
C29 F3 F2_1 48.2(16) . . ?
F3_1 F3 C4_1 44.0(8) . . ?
C29 F3 C4_1 31.1(16) . . ?
F2_1 F3 C4_1 79.3(8) . . ?
F2_1 F4 C30 43.3(15) . . ?
F1_1 F5 C31 43(3) . . ?
F1_1 F5 C2_1 38(2) . . ?
C31 F5 C2_1 8.5(15) . . ?
S8 O3 S8 47.6(8) . 2_655 ?
C5 S1 C8 92.8(4) . . ?
C13 S2 C10 92.4(4) . . ?
C18 S3 C15 93.0(3) . . ?
C23 S4 C20 92.8(3) . . ?
C3 S5 C25 92.9(4) 7_566 . ?
O1 S6 C56 103.9(9) . . ?
O1 S6 C57 108.8(6) . . ?
C56 S6 C57 99.8(8) . . ?
C59 S7 O2 108.9(7) . . ?
C59 S7 C58 105.8(5) . . ?
O2 S7 C58 90.4(12) . . ?
S8 S8 O3 66.2(4) 2_655 . ?
S8 S8 C60 86.2(11) 2_655 . ?
O3 S8 C60 126.1(10) . . ?
S8 S8 C60 59.9(10) 2_655 2_655 ?
O3 S8 C60 109.4(10) . 2_655 ?
C60 S8 C60 92.4(15) . 2_655 ?
F5 F1_1 C31 111(4) . . ?
F5 F1_1 C2_1 125(3) . . ?
C31 F1_1 C2_1 16(2) . . ?
C30 F2_1 F4 88(3) . . ?
C30 F2_1 C3_1 35(2) . . ?
F4 F2_1 C3_1 123.1(16) . . ?
C30 F2_1 C29 66(2) . . ?
F4 F2_1 C29 148.8(18) . . ?
C3_1 F2_1 C29 34.0(9) . . ?
C30 F2_1 F3 116(2) . . ?
F4 F2_1 F3 142.7(18) . . ?
C3_1 F2_1 F3 84.6(11) . . ?
C29 F2_1 F3 50.7(11) . . ?
F3 F3_1 C4_1 94.2(11) . . ?
F3 F3_1 F2 149.0(11) . . ?
C4_1 F3_1 F2 59.6(8) . . ?
F3 F3_1 C29 55.4(13) . . ?
C4_1 F3_1 C29 39.0(12) . . ?
F2 F3_1 C29 97.8(13) . . ?
F3 F3_1 C28 105.3(14) . . ?
C4_1 F3_1 C28 11.8(11) . . ?
F2 F3_1 C28 47.8(11) . . ?
C29 F3_1 C28 50.5(12) . . ?
F2 F4_1 C5_1 62.9(9) . . ?
F1 F5_1 C6_1 30.8(14) . . ?
C27 C1_1 C2_1 91.0(17) . . ?
C27 C1_1 C6_1 26.8(11) . . ?
C2_1 C1_1 C6_1 117.7(15) . . ?
C27 C1_1 C4 147.4(16) . . ?
C2_1 C1_1 C4 121.6(12) . . ?
C6_1 C1_1 C4 120.6(13) . . ?
C27 C1_1 C31 101(2) . . ?
C2_1 C1_1 C31 13.3(11) . . ?
C6_1 C1_1 C31 127.1(19) . . ?
C4 C1_1 C31 111.0(14) . . ?
C26 C2_1 F1_1 115(2) . . ?
C26 C2_1 C3_1 126(2) . . ?
F1_1 C2_1 C3_1 118.1(13) . . ?
C26 C2_1 C1_1 9.8(19) . . ?
F1_1 C2_1 C1_1 119.4(14) . . ?
C3_1 C2_1 C1_1 122.4(13) . . ?
C26 C2_1 C30 150(3) . . ?
F1_1 C2_1 C30 88.5(16) . . ?
C3_1 C2_1 C30 30.9(12) . . ?
C1_1 C2_1 C30 150.5(17) . . ?
C26 C2_1 F5 106.4(19) . . ?
F1_1 C2_1 F5 16.7(12) . . ?
C3_1 C2_1 F5 121.6(14) . . ?
C1_1 C2_1 F5 113.3(13) . . ?
C30 C2_1 F5 90.7(16) . . ?
C26 C2_1 C27 47.6(16) . . ?
F1_1 C2_1 C27 161.7(15) . . ?
C3_1 C2_1 C27 80.1(11) . . ?
C1_1 C2_1 C27 42.4(12) . . ?
C30 C2_1 C27 109.8(16) . . ?
F5 C2_1 C27 153.0(14) . . ?
C30 C3_1 C29 110(3) . . ?
C30 C3_1 F2_1 42(2) . . ?
C29 C3_1 F2_1 73(3) . . ?
C30 C3_1 C2_1 83(2) . . ?
C29 C3_1 C2_1 166(3) . . ?
F2_1 C3_1 C2_1 120.9(12) . . ?
C30 C3_1 C4_1 151(3) . . ?
C29 C3_1 C4_1 46(3) . . ?
F2_1 C3_1 C4_1 118.8(12) . . ?
C2_1 C3_1 C4_1 120.3(11) . . ?
C30 C3_1 C31 66(2) . . ?
C29 C3_1 C31 169(2) . . ?
F2_1 C3_1 C31 106.4(15) . . ?
C2_1 C3_1 C31 17.3(13) . . ?
C4_1 C3_1 C31 133.7(15) . . ?
C30 C3_1 C28 164(3) . . ?
C29 C3_1 C28 63(3) . . ?
F2_1 C3_1 C28 135.6(14) . . ?
C2_1 C3_1 C28 103.4(13) . . ?
C4_1 C3_1 C28 17.3(10) . . ?
C31 C3_1 C28 117.8(17) . . ?
C29 C4_1 F3_1 85.8(16) . . ?
C29 C4_1 C3_1 33.2(13) . . ?
F3_1 C4_1 C3_1 119.0(11) . . ?
C29 C4_1 C5_1 150.7(17) . . ?
F3_1 C4_1 C5_1 123.5(12) . . ?
C3_1 C4_1 C5_1 117.5(10) . . ?
C29 C4_1 F2 151(2) . . ?
F3_1 C4_1 F2 68.7(14) . . ?
C3_1 C4_1 F2 164.9(16) . . ?
C5_1 C4_1 F2 56.2(14) . . ?
C29 C4_1 C27 114.1(17) . . ?
F3_1 C4_1 C27 159.9(13) . . ?
C3_1 C4_1 C27 80.9(10) . . ?
C5_1 C4_1 C27 36.6(9) . . ?
F2 C4_1 C27 91.4(15) . . ?
C29 C4_1 F3 44.2(14) . . ?
F3_1 C4_1 F3 41.8(8) . . ?
C3_1 C4_1 F3 77.3(10) . . ?
C5_1 C4_1 F3 164.9(12) . . ?
F2 C4_1 F3 108.7(15) . . ?
C27 C4_1 F3 157.7(12) . . ?
C28 C5_1 C27 89(2) . . ?
C28 C5_1 F4_1 124.5(18) . . ?
C27 C5_1 F4_1 145.3(17) . . ?
C28 C5_1 F2 69(2) . . ?
C27 C5_1 F2 153.4(19) . . ?
F4_1 C5_1 F2 56.3(15) . . ?
C28 C5_1 C6_1 115.7(17) . . ?
C27 C5_1 C6_1 26.2(13) . . ?
F4_1 C5_1 C6_1 119.4(11) . . ?
F2 C5_1 C6_1 165.6(16) . . ?
C28 C5_1 C4_1 8.3(17) . . ?
C27 C5_1 C4_1 95.9(16) . . ?
F4_1 C5_1 C4_1 118.6(11) . . ?
F2 C5_1 C4_1 64.1(17) . . ?
C6_1 C5_1 C4_1 122.0(10) . . ?
C28 C5_1 F1 141.3(19) . . ?
C27 C5_1 F1 53.3(13) . . ?
F4_1 C5_1 F1 92.0(10) . . ?
F2 C5_1 F1 141.9(18) . . ?
C6_1 C5_1 F1 28.1(8) . . ?
C4_1 C5_1 F1 148.7(11) . . ?
C27 C6_1 F1 138(4) . . ?
C27 C6_1 F5_1 172(3) . . ?
F1 C6_1 F5_1 33.7(15) . . ?
C27 C6_1 C1_1 68(3) . . ?
F1 C6_1 C1_1 146(2) . . ?
F5_1 C6_1 C1_1 118.2(12) . . ?
C27 C6_1 C5_1 53(3) . . ?
F1 C6_1 C5_1 91.1(19) . . ?
F5_1 C6_1 C5_1 121.7(12) . . ?
C1_1 C6_1 C5_1 120.0(12) . . ?
C27 C6_1 C26 59(3) . . ?
F1 C6_1 C26 157(2) . . ?
F5_1 C6_1 C26 127.7(15) . . ?
C1_1 C6_1 C26 11.1(14) . . ?
C5_1 C6_1 C26 110.3(13) . . ?
C27 C6_1 C28 28(3) . . ?
F1 C6_1 C28 115(2) . . ?
F5_1 C6_1 C28 146.7(14) . . ?
C1_1 C6_1 C28 95.0(13) . . ?
C5_1 C6_1 C28 25.1(9) . . ?
C26 C6_1 C28 85.6(14) . . ?

_refine_diff_density_max         1.477
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.136



####################################################################### 
# 
# 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_10_benzene
_database_code_depnum_ccdc_archive 'CCDC 2105357'
loop_
_audit_author_name
_audit_author_address
'UDAYA H S'
;IISER Pune
India
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_10_benzene          
;
PROBLEM: Hirshfeld Test Diff for    F00I     --C027     .        7.5 s.u.  
RESPONSE: The alert is due to the thin size of the crystal, the diffraction 
is weak.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C110 H20 F50 S10, 4(C6 H6)'
_chemical_formula_sum            'C134 H44 F50 S10'
_chemical_formula_weight         2924.29

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                   10.7591(5)
_cell_length_b                   17.4880(9)
_cell_length_c                   17.8046(7)
_cell_angle_alpha                63.5400(10)
_cell_angle_beta                 83.089(2)
_cell_angle_gamma                85.480(2)
_cell_volume                     2976.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6408
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.82

_exptl_crystal_description       square
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             1458
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.318
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Multi scan'
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45306
_diffrn_reflns_av_unetI/netI     0.1591
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14876
_reflns_number_gt                7472
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14679
_refine_ls_number_parameters     850
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_restrained_S_all      1.264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.57466(7) 0.41920(4) 0.15148(4) 0.02235(19) Uani 1 1 d . . . . .
S002 S 0.23572(7) 0.31663(4) 0.90345(4) 0.02062(18) Uani 1 1 d . . . . .
S003 S 0.34469(7) 0.35676(4) 0.43352(4) 0.02251(19) Uani 1 1 d . . . . .
S004 S 0.74930(7) 0.55879(4) 0.02212(4) 0.02359(19) Uani 1 1 d . . . . .
S005 S 0.28062(7) 0.32951(4) 0.61526(4) 0.02432(19) Uani 1 1 d . . . . .
F006 F 0.66374(16) 0.85759(10) -0.18948(10) 0.0382(5) Uani 1 1 d . . . . .
F007 F 0.94129(14) 0.37303(10) -0.05559(10) 0.0352(4) Uani 1 1 d . . . . .
F008 F 0.50476(15) 0.35096(10) -0.04197(10) 0.0401(5) Uani 1 1 d . . . . .
F009 F 0.77297(16) 0.26402(10) -0.21799(9) 0.0396(5) Uani 1 1 d . . . . .
F00A F 0.53917(16) 0.28551(10) -0.15381(10) 0.0430(5) Uani 1 1 d . . . . .
F00B F 0.22167(15) 0.23796(10) 0.33671(10) 0.0412(5) Uani 1 1 d . . . . .
F00C F 1.07226(15) 0.74133(11) -0.13864(10) 0.0431(5) Uani 1 1 d . . . . .
F00D F 0.50709(16) 0.18693(11) 0.75888(11) 0.0465(5) Uani 1 1 d . . . . .
F00E F 0.97343(16) 0.30568(11) -0.16741(11) 0.0454(5) Uani 1 1 d . . . . .
F00F F 0.75286(17) 0.97710(10) -0.34112(10) 0.0512(5) Uani 1 1 d . . . . .
F00G F 0.62463(16) 0.20928(10) 0.42408(11) 0.0490(5) Uani 1 1 d . . . . .
F00H F 1.00127(17) 0.97966(10) -0.39171(10) 0.0544(6) Uani 1 1 d . . . . .
F00I F 0.07495(18) 0.14288(11) 0.78975(11) 0.0522(5) Uani 1 1 d . . . . .
F00J F 0.45474(16) 0.59975(10) 0.47432(12) 0.0526(6) Uani 1 1 d . . . . .
F00K F 0.04858(16) 0.57894(10) 0.41699(12) 0.0576(6) Uani 1 1 d . . . . .
F00L F 0.41822(17) 0.77026(10) 0.42116(11) 0.0558(6) Uani 1 1 d . . . . .
F00M F 1.15938(16) 0.85967(11) -0.29102(10) 0.0507(5) Uani 1 1 d . . . . .
F00N F 0.19369(18) 0.84448(10) 0.36863(12) 0.0632(6) Uani 1 1 d . . . . .
F00O F 0.15843(18) 0.08959(11) 0.46819(11) 0.0626(6) Uani 1 1 d . . . . .
F00P F 0.5607(2) 0.05948(11) 0.55672(12) 0.0730(7) Uani 1 1 d . . . . .
F00Q F 0.3279(2) -0.00063(11) 0.57922(11) 0.0739(7) Uani 1 1 d . . . . .
F00R F 0.3632(2) -0.05360(11) 0.74909(12) 0.0827(8) Uani 1 1 d . . . . .
F00S F 0.5550(2) 0.04179(12) 0.74249(13) 0.0748(7) Uani 1 1 d . . . . .
F00T F 0.00973(19) 0.74791(11) 0.36869(14) 0.0794(7) Uani 1 1 d . . . . .
F00U F 0.1221(2) -0.00051(12) 0.76960(12) 0.0813(8) Uani 1 1 d . . . . .
C00V C 0.8180(2) 0.72847(16) -0.07440(15) 0.0170(7) Uani 1 1 d . . . . .
C00W C 0.7006(2) 0.41148(16) 0.00811(15) 0.0162(6) Uani 1 1 d . . . . .
C00X C 0.2776(2) 0.49035(16) 0.47669(16) 0.0173(7) Uani 1 1 d . . . . .
C00Y C 0.8643(3) 0.79567(16) -0.15936(16) 0.0170(7) Uani 1 1 d . . . . .
C00Z C 0.4536(2) 0.31688(16) 0.30878(16) 0.0187(7) Uani 1 1 d . . . . .
C010 C 0.2532(3) 0.58485(16) 0.44664(15) 0.0168(7) Uani 1 1 d . . . . .
C011 C 0.7565(3) 0.29515(16) -0.16066(17) 0.0240(7) Uani 1 1 d . . . . .
C012 C 0.7225(3) 0.36439(15) -0.04502(15) 0.0160(7) Uani 1 1 d . . . . .
C013 C 0.2439(2) 0.23538(16) 0.87135(16) 0.0179(7) Uani 1 1 d . . . . .
C014 C 0.6222(3) 0.34003(17) -0.07105(16) 0.0230(7) Uani 1 1 d . . . . .
C015 C 0.7978(2) 0.75383(16) -0.00945(15) 0.0179(7) Uani 1 1 d . . . . .
C016 C 0.7984(2) 0.64798(16) -0.07000(15) 0.0171(7) Uani 1 1 d . . . . .
C017 C 0.3222(2) 0.46342(16) 0.41456(16) 0.0192(7) Uani 1 1 d . . . . .
C018 C 0.7769(2) 0.54552(16) -0.11694(16) 0.0234(7) Uani 1 1 d . . . . .
H018 H 0.778525 0.524219 -0.156495 0.028 Uiso 1 1 calc R U . . .
C019 C 0.4250(3) 0.22864(16) 0.37656(16) 0.0192(7) Uani 1 1 d . . . . .
C01A C 0.6404(2) 0.36857(16) 0.08953(16) 0.0169(7) Uani 1 1 d . . . . .
C01B C 0.2637(2) 0.24896(16) 0.78684(16) 0.0190(7) Uani 1 1 d . . . . .
C01C C 0.8583(3) 0.31719(17) -0.13551(17) 0.0240(7) Uani 1 1 d . . . . .
C01D C 0.1996(3) 0.16240(16) 1.01711(16) 0.0236(7) Uani 1 1 d . . . . .
H01D H 0.181607 0.115117 1.068394 0.028 Uiso 1 1 calc R U . . .
C01E C 0.9901(3) 0.79882(17) -0.18787(17) 0.0248(7) Uani 1 1 d . . . . .
C01F C 0.2622(2) 0.44086(15) 0.56408(16) 0.0178(7) Uani 1 1 d . . . . .
C01G C 0.2887(3) 0.17002(16) 0.77352(15) 0.0213(7) Uani 1 1 d . . . . .
C01H C 0.7398(2) 0.49679(16) -0.03132(15) 0.0174(7) Uani 1 1 d . . . . .
C01I C 0.6391(3) 0.30569(17) -0.12816(17) 0.0245(7) Uani 1 1 d . . . . .
C01J C 0.5532(3) 0.25629(16) 0.21173(16) 0.0243(7) Uani 1 1 d . . . . .
H01J H 0.533810 0.199736 0.247201 0.029 Uiso 1 1 calc R U . . .
C01K C 0.8104(2) 0.62697(16) -0.13792(16) 0.0227(7) Uani 1 1 d . . . . .
H01K H 0.838790 0.665061 -0.192500 0.027 Uiso 1 1 calc R U . . .
C01L C 0.5191(2) 0.32302(15) 0.23403(16) 0.0183(7) Uani 1 1 d . . . . .
C01M C 0.6172(3) 0.28067(16) 0.13391(16) 0.0237(7) Uani 1 1 d . . . . .
H01M H 0.643482 0.242136 0.111952 0.028 Uiso 1 1 calc R U . . .
C01N C 0.2258(3) 0.15678(16) 0.94266(16) 0.0241(7) Uani 1 1 d . . . . .
H01N H 0.231260 0.104915 0.939538 0.029 Uiso 1 1 calc R U . . .
C01O C 0.7872(3) 0.85708(17) -0.21300(17) 0.0227(7) Uani 1 1 d . . . . .
C01P C 0.8394(3) 0.35106(16) -0.07808(17) 0.0220(7) Uani 1 1 d . . . . .
C01Q C 0.1416(3) 0.62455(18) 0.41928(18) 0.0285(8) Uani 1 1 d . . . . .
C01R C 0.2603(3) 0.32713(17) 0.71525(16) 0.0221(7) Uani 1 1 d . . . . .
C01S C 0.4128(2) 0.38360(17) 0.33075(15) 0.0202(7) Uani 1 1 d . . . . .
C01T C 0.3444(3) 0.63634(18) 0.44655(17) 0.0251(7) Uani 1 1 d . . . . .
C01U C 0.5089(3) 0.18061(18) 0.43335(18) 0.0295(8) Uani 1 1 d . . . . .
C01V C 0.4140(3) 0.47325(16) 0.28482(17) 0.0289(8) Uani 1 1 d . . . . .
H01V H 0.445605 0.501080 0.228582 0.035 Uiso 1 1 calc R U . . .
C01W C 0.3642(3) 0.51551(17) 0.33073(16) 0.0279(8) Uani 1 1 d . . . . .
H01W H 0.358793 0.574832 0.307732 0.033 Uiso 1 1 calc R U . . .
C01X C 0.2373(3) 0.47202(17) 0.62448(17) 0.0318(8) Uani 1 1 d . . . . .
H01X H 0.221572 0.529673 0.610166 0.038 Uiso 1 1 calc R U . . .
C01Y C 0.4099(3) 0.14226(18) 0.76066(17) 0.0301(8) Uani 1 1 d . . . . .
C01Z C 0.3077(3) 0.19514(17) 0.38993(17) 0.0249(7) Uani 1 1 d . . . . .
C020 C 0.3254(3) 0.72325(19) 0.41999(18) 0.0311(8) Uani 1 1 d . . . . .
C021 C 0.9575(3) 0.91952(18) -0.31650(18) 0.0309(8) Uani 1 1 d . . . . .
C022 C 0.8329(3) 0.91887(18) -0.29059(18) 0.0300(8) Uani 1 1 d . . . . .
C023 C 0.2380(3) 0.41107(17) 0.70644(17) 0.0350(9) Uani 1 1 d . . . . .
H023 H 0.224882 0.423999 0.752158 0.042 Uiso 1 1 calc R U . . .
C024 C 1.0365(3) 0.8589(2) -0.26550(19) 0.0311(8) Uani 1 1 d . . . . .
C025 C 0.1207(3) 0.7111(2) 0.39325(19) 0.0389(9) Uani 1 1 d . . . . .
C026 C 0.2133(3) 0.76010(19) 0.39365(19) 0.0365(9) Uani 1 1 d . . . . .
C027 C 0.1944(3) 0.1206(2) 0.77528(17) 0.0340(8) Uani 1 1 d . . . . .
C028 C 0.2743(3) 0.1190(2) 0.4576(2) 0.0376(9) Uani 1 1 d . . . . .
C029 C 0.3600(4) 0.07396(19) 0.51284(19) 0.0446(10) Uani 1 1 d . . . . .
C02A C 0.4773(3) 0.10392(19) 0.50182(19) 0.0409(9) Uani 1 1 d . . . . .
C02B C 0.3403(4) 0.0206(2) 0.75424(19) 0.0499(11) Uani 1 1 d . . . . .
C02C C 0.2181(4) 0.0463(2) 0.7651(2) 0.0477(10) Uani 1 1 d . . . . .
C02D C 0.4361(4) 0.0684(2) 0.75163(19) 0.0427(9) Uani 1 1 d . . . . .
C02E C 0.6445(3) 0.10888(13) 1.03721(16) 0.0668(12) Uani 1 1 d G . . . .
H02E H 0.587045 0.120929 1.074191 0.080 Uiso 1 1 calc R U . . .
C02F C 0.6026(2) 0.08772(13) 0.9782(2) 0.0637(12) Uani 1 1 d G . . . .
H02F H 0.517209 0.085609 0.975624 0.076 Uiso 1 1 calc R U . . .
C02G C 0.6885(4) 0.06970(13) 0.92289(15) 0.0619(12) Uani 1 1 d G . . . .
H02G H 0.660473 0.055546 0.883376 0.074 Uiso 1 1 calc R U . . .
C02H C 0.8161(3) 0.07285(13) 0.92667(17) 0.0650(12) Uani 1 1 d G . . . .
H02H H 0.873572 0.060802 0.889696 0.078 Uiso 1 1 calc R U . . .
C02I C 0.8580(2) 0.09401(14) 0.9857(2) 0.0714(14) Uani 1 1 d G . . . .
H02I H 0.943410 0.096121 0.988263 0.086 Uiso 1 1 calc R U . . .
C02J C 0.7722(4) 0.11203(13) 1.04100(16) 0.0695(14) Uani 1 1 d G U . . .
H02J H 0.800148 0.126184 1.080511 0.083 Uiso 1 1 calc R U . . .
C185 C 0.9843(3) 0.45087(14) 0.2683(2) 0.0744(14) Uani 1 1 d G . . . .
H185 H 1.009272 0.505971 0.231695 0.089 Uiso 1 1 calc R U . . .
C186 C 0.8976(3) 0.4118(2) 0.24580(14) 0.0676(12) Uani 1 1 d G . . . .
H186 H 0.864634 0.440745 0.194087 0.081 Uiso 1 1 calc R U . . .
C187 C 0.8602(2) 0.3294(2) 0.3006(2) 0.0719(13) Uani 1 1 d G . . . .
H187 H 0.802245 0.303294 0.285493 0.086 Uiso 1 1 calc R U . . .
C188 C 0.9095(3) 0.28617(14) 0.3779(2) 0.0767(14) Uani 1 1 d G . . . .
H188 H 0.884495 0.231070 0.414507 0.092 Uiso 1 1 calc R U . . .
C189 C 0.9962(3) 0.3252(3) 0.40040(15) 0.0786(14) Uani 1 1 d G U . . .
H189 H 1.029133 0.296295 0.452116 0.094 Uiso 1 1 calc R U . . .
C190 C 1.0335(2) 0.4076(3) 0.3456(3) 0.0814(15) Uani 1 1 d G . . . .
H190 H 1.091523 0.433745 0.360711 0.098 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
S001 C01A 1.757(3) . ?
S001 C01L 1.758(2) . ?
S002 C015 1.745(2) 2_666 ?
S002 C013 1.745(3) . ?
S003 C017 1.743(3) . ?
S003 C01S 1.753(3) . ?
S004 C016 1.745(2) . ?
S004 C01H 1.747(2) . ?
S005 C01R 1.749(3) . ?
S005 C01F 1.750(2) . ?
F006 C01O 1.345(3) . ?
F007 C01P 1.349(3) . ?
F008 C014 1.339(3) . ?
F009 C011 1.344(3) . ?
F00A C01I 1.346(3) . ?
F00B C01Z 1.336(3) . ?
F00C C01E 1.350(3) . ?
F00D C01Y 1.343(3) . ?
F00E C01C 1.338(3) . ?
F00F C022 1.349(3) . ?
F00G C01U 1.343(3) . ?
F00H C021 1.339(3) . ?
F00I C027 1.341(3) . ?
F00J C01T 1.342(3) . ?
F00K C01Q 1.343(3) . ?
F00L C020 1.350(3) . ?
F00M C024 1.345(3) . ?
F00N C026 1.345(3) . ?
F00O C028 1.346(3) . ?
F00P C02A 1.337(3) . ?
F00Q C029 1.348(3) . ?
F00R C02B 1.343(3) . ?
F00S C02D 1.342(4) . ?
F00T C025 1.336(3) . ?
F00U C02C 1.341(3) . ?
C00V C015 1.401(3) . ?
C00V C016 1.406(3) . ?
C00V C00Y 1.498(3) . ?
C00W C01A 1.402(3) . ?
C00W C01H 1.411(3) . ?
C00W C012 1.496(3) . ?
C00X C01F 1.399(3) . ?
C00X C017 1.406(3) . ?
C00X C010 1.505(3) . ?
C00Y C01O 1.375(3) . ?
C00Y C01E 1.384(4) . ?
C00Z C01L 1.392(3) . ?
C00Z C01S 1.411(3) . ?
C00Z C019 1.503(3) . ?
C010 C01Q 1.367(3) . ?
C010 C01T 1.383(3) . ?
C011 C01I 1.359(4) . ?
C011 C01C 1.373(4) . ?
C012 C01P 1.371(4) . ?
C012 C014 1.389(3) . ?
C013 C01N 1.402(3) . ?
C013 C01B 1.406(3) . ?
C014 C01I 1.382(4) . ?
C015 C01D 1.412(3) 2_666 ?
C016 C01K 1.402(3) . ?
C017 C01W 1.398(3) . ?
C018 C01K 1.369(3) . ?
C018 C01H 1.399(3) . ?
C018 H018 0.9300 . ?
C019 C01U 1.374(4) . ?
C019 C01Z 1.383(3) . ?
C01A C01M 1.407(3) . ?
C01B C01R 1.395(3) . ?
C01B C01G 1.501(3) . ?
C01C C01P 1.381(4) . ?
C01D C01N 1.367(3) . ?
C01D H01D 0.9300 . ?
C01E C024 1.373(4) . ?
C01F C01X 1.398(3) . ?
C01G C027 1.373(4) . ?
C01G C01Y 1.384(4) . ?
C01J C01M 1.366(3) . ?
C01J C01L 1.402(3) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01O C022 1.381(4) . ?
C01Q C025 1.380(4) . ?
C01R C023 1.409(3) . ?
C01S C01V 1.409(3) . ?
C01T C020 1.382(4) . ?
C01U C02A 1.384(4) . ?
C01V C01W 1.368(4) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X C023 1.371(3) . ?
C01X H01X 0.9300 . ?
C01Y C02D 1.376(4) . ?
C01Z C028 1.377(4) . ?
C020 C026 1.355(4) . ?
C021 C024 1.362(4) . ?
C021 C022 1.364(4) . ?
C023 H023 0.9300 . ?
C025 C026 1.366(4) . ?
C027 C02C 1.391(4) . ?
C028 C029 1.360(4) . ?
C029 C02A 1.363(4) . ?
C02B C02D 1.361(4) . ?
C02B C02C 1.375(5) . ?
C02E C02F 1.3900 . ?
C02E C02J 1.3900 . ?
C02E H02E 0.9300 . ?
C02F C02G 1.3900 . ?
C02F H02F 0.9300 . ?
C02G C02H 1.3900 . ?
C02G H02G 0.9300 . ?
C02H C02I 1.3900 . ?
C02H H02H 0.9300 . ?
C02I C02J 1.3900 . ?
C02I H02I 0.9300 . ?
C02J H02J 0.9300 . ?
C185 C186 1.3900 . ?
C185 C190 1.3900 . ?
C185 H185 0.9300 . ?
C186 C187 1.3900 . ?
C186 H186 0.9300 . ?
C187 C188 1.3900 . ?
C187 H187 0.9300 . ?
C188 C189 1.3900 . ?
C188 H188 0.9300 . ?
C189 C190 1.3900 . ?
C189 H189 0.9300 . ?
C190 H190 0.9300 . ?

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
C01A S001 C01L 92.89(12) . . ?
C015 S002 C013 93.09(12) 2_666 . ?
C017 S003 C01S 92.88(13) . . ?
C016 S004 C01H 92.85(12) . . ?
C01R S005 C01F 92.80(13) . . ?
C015 C00V C016 128.0(2) . . ?
C015 C00V C00Y 116.1(2) . . ?
C016 C00V C00Y 115.9(2) . . ?
C01A C00W C01H 126.8(2) . . ?
C01A C00W C012 117.8(2) . . ?
C01H C00W C012 115.4(2) . . ?
C01F C00X C017 127.9(2) . . ?
C01F C00X C010 115.6(2) . . ?
C017 C00X C010 116.3(2) . . ?
C01O C00Y C01E 116.2(2) . . ?
C01O C00Y C00V 123.2(3) . . ?
C01E C00Y C00V 120.6(2) . . ?
C01L C00Z C01S 128.1(2) . . ?
C01L C00Z C019 117.1(2) . . ?
C01S C00Z C019 114.8(2) . . ?
C01Q C010 C01T 116.3(3) . . ?
C01Q C010 C00X 123.0(2) . . ?
C01T C010 C00X 120.7(2) . . ?
F009 C011 C01I 120.1(3) . . ?
F009 C011 C01C 120.0(3) . . ?
C01I C011 C01C 119.9(3) . . ?
C01P C012 C014 116.2(3) . . ?
C01P C012 C00W 122.9(2) . . ?
C014 C012 C00W 120.6(3) . . ?
C01N C013 C01B 126.8(2) . . ?
C01N C013 S002 109.0(2) . . ?
C01B C013 S002 124.23(19) . . ?
F008 C014 C01I 118.0(3) . . ?
F008 C014 C012 120.1(2) . . ?
C01I C014 C012 121.9(3) . . ?
C00V C015 C01D 127.3(2) . 2_666 ?
C00V C015 S002 123.8(2) . 2_666 ?
C01D C015 S002 108.90(19) 2_666 2_666 ?
C01K C016 C00V 126.2(2) . . ?
C01K C016 S004 109.22(19) . . ?
C00V C016 S004 124.53(19) . . ?
C01W C017 C00X 126.7(2) . . ?
C01W C017 S003 108.9(2) . . ?
C00X C017 S003 124.2(2) . . ?
C01K C018 C01H 114.8(2) . . ?
C01K C018 H018 122.6 . . ?
C01H C018 H018 122.6 . . ?
C01U C019 C01Z 116.4(2) . . ?
C01U C019 C00Z 122.1(2) . . ?
C01Z C019 C00Z 121.2(2) . . ?
C00W C01A C01M 127.2(2) . . ?
C00W C01A S001 124.17(19) . . ?
C01M C01A S001 108.61(19) . . ?
C01R C01B C013 127.0(2) . . ?
C01R C01B C01G 117.4(2) . . ?
C013 C01B C01G 115.6(2) . . ?
F00E C01C C011 119.3(3) . . ?
F00E C01C C01P 121.5(3) . . ?
C011 C01C C01P 119.2(3) . . ?
C01N C01D C015 114.2(2) . 2_666 ?
C01N C01D H01D 122.9 . . ?
C015 C01D H01D 122.9 2_666 . ?
F00C C01E C024 117.6(3) . . ?
F00C C01E C00Y 119.9(2) . . ?
C024 C01E C00Y 122.5(3) . . ?
C01X C01F C00X 126.0(2) . . ?
C01X C01F S005 109.09(19) . . ?
C00X C01F S005 124.9(2) . . ?
C027 C01G C01Y 116.5(3) . . ?
C027 C01G C01B 122.5(3) . . ?
C01Y C01G C01B 121.0(3) . . ?
C018 C01H C00W 127.2(2) . . ?
C018 C01H S004 108.94(18) . . ?
C00W C01H S004 123.87(19) . . ?
F00A C01I C011 120.0(3) . . ?
F00A C01I C014 120.0(3) . . ?
C011 C01I C014 120.0(3) . . ?
C01M C01J C01L 114.9(2) . . ?
C01M C01J H01J 122.6 . . ?
C01L C01J H01J 122.6 . . ?
C018 C01K C016 114.2(2) . . ?
C018 C01K H01K 122.9 . . ?
C016 C01K H01K 122.9 . . ?
C00Z C01L C01J 127.2(2) . . ?
C00Z C01L S001 124.0(2) . . ?
C01J C01L S001 108.8(2) . . ?
C01J C01M C01A 114.9(2) . . ?
C01J C01M H01M 122.6 . . ?
C01A C01M H01M 122.6 . . ?
C01D C01N C013 114.7(2) . . ?
C01D C01N H01N 122.6 . . ?
C013 C01N H01N 122.6 . . ?
F006 C01O C00Y 119.3(2) . . ?
F006 C01O C022 118.7(3) . . ?
C00Y C01O C022 121.9(3) . . ?
F007 C01P C012 119.6(2) . . ?
F007 C01P C01C 117.7(3) . . ?
C012 C01P C01C 122.8(3) . . ?
F00K C01Q C010 119.8(3) . . ?
F00K C01Q C025 118.2(3) . . ?
C010 C01Q C025 122.0(3) . . ?
C01B C01R C023 131.2(3) . . ?
C01B C01R S005 119.7(2) . . ?
C023 C01R S005 109.13(19) . . ?
C01V C01S C00Z 132.5(2) . . ?
C01V C01S S003 109.1(2) . . ?
C00Z C01S S003 118.40(19) . . ?
F00J C01T C020 119.2(3) . . ?
F00J C01T C010 118.3(2) . . ?
C020 C01T C010 122.5(3) . . ?
F00G C01U C019 119.6(3) . . ?
F00G C01U C02A 118.3(3) . . ?
C019 C01U C02A 122.1(3) . . ?
C01W C01V C01S 113.7(2) . . ?
C01W C01V H01V 123.2 . . ?
C01S C01V H01V 123.2 . . ?
C01V C01W C017 115.4(2) . . ?
C01V C01W H01W 122.3 . . ?
C017 C01W H01W 122.3 . . ?
C023 C01X C01F 114.9(3) . . ?
C023 C01X H01X 122.6 . . ?
C01F C01X H01X 122.6 . . ?
F00D C01Y C02D 117.7(3) . . ?
F00D C01Y C01G 119.8(3) . . ?
C02D C01Y C01G 122.5(3) . . ?
F00B C01Z C028 117.9(3) . . ?
F00B C01Z C019 119.7(2) . . ?
C028 C01Z C019 122.4(3) . . ?
F00L C020 C026 120.8(3) . . ?
F00L C020 C01T 119.8(3) . . ?
C026 C020 C01T 119.4(3) . . ?
F00H C021 C024 120.6(3) . . ?
F00H C021 C022 119.8(3) . . ?
C024 C021 C022 119.6(3) . . ?
F00F C022 C021 120.5(3) . . ?
F00F C022 C01O 119.4(3) . . ?
C021 C022 C01O 120.1(3) . . ?
C01X C023 C01R 114.0(3) . . ?
C01X C023 H023 123.0 . . ?
C01R C023 H023 123.0 . . ?
F00M C024 C021 119.6(3) . . ?
F00M C024 C01E 120.7(3) . . ?
C021 C024 C01E 119.6(3) . . ?
F00T C025 C026 119.2(3) . . ?
F00T C025 C01Q 120.7(3) . . ?
C026 C025 C01Q 120.1(3) . . ?
F00N C026 C020 119.7(3) . . ?
F00N C026 C025 120.5(3) . . ?
C020 C026 C025 119.7(3) . . ?
F00I C027 C01G 119.3(3) . . ?
F00I C027 C02C 118.3(3) . . ?
C01G C027 C02C 122.3(3) . . ?
F00O C028 C029 120.8(3) . . ?
F00O C028 C01Z 120.0(3) . . ?
C029 C028 C01Z 119.2(3) . . ?
F00Q C029 C028 119.5(3) . . ?
F00Q C029 C02A 119.9(3) . . ?
C028 C029 C02A 120.6(3) . . ?
F00P C02A C029 120.2(3) . . ?
F00P C02A C01U 120.5(3) . . ?
C029 C02A C01U 119.3(3) . . ?
F00R C02B C02D 120.8(4) . . ?
F00R C02B C02C 118.8(4) . . ?
C02D C02B C02C 120.3(3) . . ?
F00U C02C C02B 121.5(3) . . ?
F00U C02C C027 119.5(4) . . ?
C02B C02C C027 118.9(3) . . ?
F00S C02D C02B 119.7(3) . . ?
F00S C02D C01Y 120.7(3) . . ?
C02B C02D C01Y 119.5(4) . . ?
C02F C02E C02J 120.0 . . ?
C02F C02E H02E 120.0 . . ?
C02J C02E H02E 120.0 . . ?
C02G C02F C02E 120.0 . . ?
C02G C02F H02F 120.0 . . ?
C02E C02F H02F 120.0 . . ?
C02F C02G C02H 120.0 . . ?
C02F C02G H02G 120.0 . . ?
C02H C02G H02G 120.0 . . ?
C02G C02H C02I 120.0 . . ?
C02G C02H H02H 120.0 . . ?
C02I C02H H02H 120.0 . . ?
C02J C02I C02H 120.0 . . ?
C02J C02I H02I 120.0 . . ?
C02H C02I H02I 120.0 . . ?
C02I C02J C02E 120.0 . . ?
C02I C02J H02J 120.0 . . ?
C02E C02J H02J 120.0 . . ?
C186 C185 C190 120.0 . . ?
C186 C185 H185 120.0 . . ?
C190 C185 H185 120.0 . . ?
C187 C186 C185 120.0 . . ?
C187 C186 H186 120.0 . . ?
C185 C186 H186 120.0 . . ?
C186 C187 C188 120.0 . . ?
C186 C187 H187 120.0 . . ?
C188 C187 H187 120.0 . . ?
C187 C188 C189 120.0 . . ?
C187 C188 H188 120.0 . . ?
C189 C188 H188 120.0 . . ?
C190 C189 C188 120.0 . . ?
C190 C189 H189 120.0 . . ?
C188 C189 H189 120.0 . . ?
C189 C190 C185 120.0 . . ?
C189 C190 H190 120.0 . . ?
C185 C190 H190 120.0 . . ?

_refine_diff_density_max         0.455
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.083



####################################################################### 
# 
# 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_10_dication
_database_code_depnum_ccdc_archive 'CCDC 2105362'
loop_
_audit_author_name
_audit_author_address
'UDAYA H S'
;IISER Pune
India
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C110 H20 F50 S10, 2(Cl6 Sb), 4(C2 H4 Cl2) [+ solvent]'
_chemical_formula_sum            'C118 H36 Cl20 F50 S10 Sb2'
_chemical_formula_weight         3676.57

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   13.852(4)
_cell_length_b                   15.004(5)
_cell_length_c                   18.787(6)
_cell_angle_alpha                81.290(8)
_cell_angle_beta                 69.677(8)
_cell_angle_gamma                70.253(8)
_cell_volume                     3443.7(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9284
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      22.77

_exptl_crystal_description       Block
_exptl_crystal_colour            'Metallic blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_F_000             1796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.048
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Multi scan'
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117976
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_av_R_equivalents  0.1265
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12125
_reflns_number_gt                7841
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+15.1027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12125
_refine_ls_number_parameters     901
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0766(5) 0.2053(4) 0.0422(3) 0.0219(13) Uani 1 1 d . . . . .
C2 C 1.0099(5) 0.2809(4) 0.0125(3) 0.0223(13) Uani 1 1 d . . . . .
C3 C 0.9015(4) 0.3338(4) 0.0507(3) 0.0213(13) Uani 1 1 d . . . . .
C4 C 0.8380(4) 0.4135(4) 0.0201(3) 0.0218(13) Uani 1 1 d . . . . .
H4 H 0.863504 0.439143 -0.029699 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7362(5) 0.4507(4) 0.0685(3) 0.0213(13) Uani 1 1 d . . . . .
H5 H 0.684209 0.504847 0.055621 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7155(4) 0.4012(4) 0.1394(3) 0.0227(14) Uani 1 1 d . . . . .
C7 C 0.6165(4) 0.4207(4) 0.1994(3) 0.0188(13) Uani 1 1 d . . . . .
C8 C 0.6000(4) 0.3861(4) 0.2742(3) 0.0202(13) Uani 1 1 d . . . . .
C9 C 0.5011(5) 0.3879(4) 0.3302(3) 0.0226(13) Uani 1 1 d . . . . .
H9 H 0.433317 0.416543 0.321700 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5105(5) 0.3449(4) 0.3982(3) 0.0235(14) Uani 1 1 d . . . . .
H10 H 0.450226 0.340392 0.440949 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6185(4) 0.3080(4) 0.3985(3) 0.0211(13) Uani 1 1 d . . . . .
C12 C 0.6519(4) 0.2597(4) 0.4604(3) 0.0215(13) Uani 1 1 d . . . . .
C13 C 0.7547(5) 0.2348(4) 0.4653(3) 0.0216(13) Uani 1 1 d . . . . .
C14 C 0.8513(4) 0.2508(4) 0.4139(3) 0.0243(14) Uani 1 1 d . . . . .
H14 H 0.855352 0.281563 0.365388 0.029 Uiso 1 1 calc R U . . .
C15 C 0.9360(5) 0.2186(4) 0.4402(3) 0.0247(14) Uani 1 1 d . . . . .
H15 H 1.004956 0.225475 0.411943 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9145(4) 0.1732(4) 0.5140(3) 0.0204(13) Uani 1 1 d . . . . .
C17 C 0.9879(5) 0.1354(4) 0.5530(3) 0.0234(14) Uani 1 1 d . . . . .
C18 C 0.9679(5) 0.0890(5) 0.6268(3) 0.0313(16) Uani 1 1 d . . . . .
C19 C 1.0436(6) 0.0212(7) 0.6542(5) 0.085(4) Uani 1 1 d . . . . .
H19 H 1.118695 0.001708 0.626461 0.103 Uiso 1 1 calc R U . . .
C20 C 1.0002(7) -0.0162(7) 0.7260(5) 0.071(3) Uani 1 1 d . U . . .
H20 H 1.042894 -0.064245 0.751493 0.085 Uiso 1 1 calc R U . . .
C21 C 0.8898(5) 0.0228(5) 0.7570(3) 0.0313(16) Uani 1 1 d . . . . .
C22 C 0.8156(5) 0.0059(4) 0.8299(3) 0.0251(14) Uani 1 1 d . . . . .
C23 C 0.8384(4) -0.0666(4) 0.8810(3) 0.0224(13) Uani 1 1 d . . . . .
C24 C 0.7676(4) -0.0810(4) 0.9551(3) 0.0238(14) Uani 1 1 d . . . . .
H24 H 0.694654 -0.042045 0.973733 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8131(5) -0.1544(4) 0.9963(3) 0.0249(14) Uani 1 1 d . . . . .
H25 H 0.775141 -0.170861 1.046642 0.030 Uiso 1 1 calc R U . . .
C26 C 1.0530(4) 0.3081(4) -0.0697(3) 0.0234(14) Uani 1 1 d . . . . .
C27 C 1.1192(5) 0.3651(4) -0.0954(3) 0.0274(15) Uani 1 1 d . . . . .
C28 C 1.1554(5) 0.3921(4) -0.1713(3) 0.0295(15) Uani 1 1 d . . . . .
C29 C 1.1252(5) 0.3607(5) -0.2225(3) 0.0312(16) Uani 1 1 d . . . . .
C30 C 1.0594(5) 0.3049(5) -0.1987(3) 0.0345(16) Uani 1 1 d . . . . .
C31 C 1.0227(5) 0.2803(5) -0.1234(3) 0.0302(15) Uani 1 1 d . . . . .
C32 C 0.5190(4) 0.4826(4) 0.1789(3) 0.0185(13) Uani 1 1 d . . . . .
C33 C 0.4535(5) 0.5662(4) 0.2142(3) 0.0255(14) Uani 1 1 d . . . . .
C34 C 0.3640(5) 0.6223(5) 0.1950(4) 0.0378(18) Uani 1 1 d . . . . .
C35 C 0.3392(5) 0.5969(5) 0.1385(4) 0.0376(18) Uani 1 1 d . . . . .
C36 C 0.4020(5) 0.5142(5) 0.1028(3) 0.0297(16) Uani 1 1 d . . . . .
C37 C 0.4905(4) 0.4580(4) 0.1233(3) 0.0206(13) Uani 1 1 d . . . . .
C38 C 0.5667(4) 0.2330(4) 0.5277(3) 0.0226(14) Uani 1 1 d . . . . .
C39 C 0.5072(5) 0.2924(5) 0.5878(3) 0.0295(15) Uani 1 1 d . . . . .
C40 C 0.4303(5) 0.2666(6) 0.6498(3) 0.0352(17) Uani 1 1 d . . . . .
C41 C 0.4110(5) 0.1831(6) 0.6513(4) 0.0376(18) Uani 1 1 d . . . . .
C42 C 0.4683(5) 0.1244(5) 0.5926(4) 0.0369(17) Uani 1 1 d . . . . .
C43 C 0.5463(5) 0.1495(5) 0.5313(3) 0.0286(15) Uani 1 1 d . . . . .
C44 C 0.7052(5) 0.0772(4) 0.8516(3) 0.0233(14) Uani 1 1 d . . . . .
C45 C 0.6752(5) 0.1428(4) 0.9057(3) 0.0262(14) Uani 1 1 d . . . . .
C46 C 0.5747(5) 0.2094(4) 0.9273(3) 0.0289(15) Uani 1 1 d . . . . .
C47 C 0.4999(5) 0.2111(4) 0.8935(3) 0.0272(15) Uani 1 1 d . . . . .
C48 C 0.5263(5) 0.1469(5) 0.8399(3) 0.0279(15) Uani 1 1 d . . . . .
C49 C 0.6280(5) 0.0817(4) 0.8195(3) 0.0234(14) Uani 1 1 d . . . . .
C50 C 0.1774(7) 0.5090(7) 0.5404(6) 0.074(3) Uani 1 1 d . . . . .
H50A H 0.149474 0.457040 0.569091 0.088 Uiso 1 1 calc R U . . .
H50B H 0.126127 0.569098 0.563705 0.088 Uiso 1 1 calc R U . . .
C51 C 0.1775(9) 0.5115(9) 0.4648(5) 0.102(4) Uani 1 1 d . . . . .
H51A H 0.102013 0.523728 0.466207 0.122 Uiso 1 1 calc R U . . .
H51B H 0.219519 0.447763 0.444429 0.122 Uiso 1 1 calc R U . . .
C53 C 0.5695(9) 0.1408(7) 0.1332(5) 0.101(4) Uani 1 1 d D . . . .
H53A H 0.647776 0.130379 0.106909 0.121 Uiso 1 1 calc R U . . .
H53B H 0.530400 0.209422 0.138122 0.121 Uiso 1 1 calc R U . . .
C54 C 0.5487(11) 0.0897(8) 0.2023(7) 0.155(7) Uani 1 1 d D . . . .
H54A H 0.588182 0.021093 0.197949 0.186 Uiso 1 1 calc R U . . .
H54B H 0.470618 0.100371 0.229266 0.186 Uiso 1 1 calc R U . . .
C55 C 1.0996(4) 0.1423(4) 0.5164(3) 0.0205(13) Uani 1 1 d . . . . .
C56 C 1.1720(5) 0.0943(4) 0.4530(3) 0.0239(14) Uani 1 1 d . . . . .
C57 C 1.2764(5) 0.0988(4) 0.4211(3) 0.0246(14) Uani 1 1 d . . . . .
C58 C 1.3082(5) 0.1567(5) 0.4513(4) 0.0282(15) Uani 1 1 d . . . . .
C59 C 1.2380(5) 0.2077(5) 0.5128(4) 0.0311(15) Uani 1 1 d . . . . .
C60 C 1.1355(5) 0.2005(5) 0.5446(3) 0.0290(15) Uani 1 1 d . . . . .
Cl1 Cl 0.10466(15) 0.36213(14) 0.38102(11) 0.0503(5) Uani 1 1 d . . . . .
Cl2 Cl 0.33947(13) 0.32152(13) 0.24638(11) 0.0442(5) Uani 1 1 d . . . . .
Cl3 Cl 0.2208(2) 0.3388(2) 0.11430(12) 0.0860(9) Uani 1 1 d . . . . .
Cl4 Cl -0.02031(14) 0.38276(14) 0.25162(13) 0.0553(6) Uani 1 1 d . . . . .
Cl5 Cl 0.18059(13) 0.18881(12) 0.26429(9) 0.0353(4) Uani 1 1 d . . . . .
Cl6 Cl 0.13834(17) 0.51454(15) 0.23298(18) 0.0854(9) Uani 1 1 d . . . . .
Cl7 Cl 0.30048(18) 0.49334(14) 0.55163(11) 0.0571(5) Uani 1 1 d . . . . .
Cl8 Cl 0.23091(18) 0.59685(15) 0.39891(12) 0.0605(6) Uani 1 1 d . . . . .
Cl9 Cl 0.50423(17) 0.07282(14) 0.08444(11) 0.0549(5) Uani 1 1 d . . . . .
Cl10 Cl 0.6123(2) 0.1573(2) 0.24442(15) 0.0889(9) Uani 1 1 d . . . . .
F1 F 1.1503(3) 0.3952(3) -0.04589(18) 0.0360(9) Uani 1 1 d . . . . .
F2 F 1.2167(3) 0.4498(3) -0.19323(19) 0.0412(10) Uani 1 1 d . . . . .
F3 F 1.1612(3) 0.3855(3) -0.29655(19) 0.0465(11) Uani 1 1 d . . . . .
F4 F 1.0315(3) 0.2741(3) -0.2496(2) 0.0529(12) Uani 1 1 d . . . . .
F5 F 0.9553(3) 0.2280(3) -0.10141(19) 0.0422(10) Uani 1 1 d . . . . .
F6 F 0.4778(3) 0.5962(3) 0.2674(2) 0.0400(10) Uani 1 1 d . . . . .
F7 F 0.3036(3) 0.7035(3) 0.2307(2) 0.0621(14) Uani 1 1 d . . . . .
F8 F 0.2543(3) 0.6528(3) 0.1183(3) 0.0635(14) Uani 1 1 d . U . . .
F9 F 0.3780(3) 0.4881(3) 0.0477(2) 0.0514(12) Uani 1 1 d . . . . .
F10 F 0.5481(3) 0.3769(2) 0.08776(18) 0.0302(8) Uani 1 1 d . . . . .
F11 F 0.5247(3) 0.3746(3) 0.5867(2) 0.0397(10) Uani 1 1 d . . . . .
F12 F 0.3759(3) 0.3242(3) 0.7080(2) 0.0520(12) Uani 1 1 d . . . . .
F13 F 0.3337(3) 0.1607(3) 0.7104(2) 0.0541(12) Uani 1 1 d . . . . .
F14 F 0.4489(4) 0.0420(3) 0.5938(3) 0.0578(12) Uani 1 1 d . . . . .
F15 F 0.6036(3) 0.0890(3) 0.4754(2) 0.0406(10) Uani 1 1 d . . . . .
F16 F 0.7460(3) 0.1423(3) 0.93988(19) 0.0355(9) Uani 1 1 d . . . . .
F17 F 0.5487(3) 0.2719(3) 0.9796(2) 0.0416(10) Uani 1 1 d . . . . .
F18 F 0.4019(3) 0.2759(3) 0.9135(2) 0.0421(10) Uani 1 1 d . . . . .
F19 F 0.4529(3) 0.1484(3) 0.8080(2) 0.0390(9) Uani 1 1 d . . . . .
F20 F 0.6495(3) 0.0207(2) 0.76696(19) 0.0312(8) Uani 1 1 d . . . . .
F21 F 1.1422(3) 0.0392(3) 0.4199(2) 0.0383(9) Uani 1 1 d . . . . .
F22 F 1.3454(3) 0.0489(3) 0.3606(2) 0.0449(10) Uani 1 1 d . . . . .
F23 F 1.4080(3) 0.1649(3) 0.4205(2) 0.0448(10) Uani 1 1 d . . . . .
F24 F 1.2690(3) 0.2677(3) 0.5407(3) 0.0546(12) Uani 1 1 d . . . . .
F25 F 1.0678(3) 0.2530(3) 0.6044(2) 0.0529(12) Uani 1 1 d . . . . .
S1 S 0.82905(11) 0.30760(11) 0.14219(8) 0.0253(4) Uani 1 1 d . . . . .
S2 S 0.70541(11) 0.32990(12) 0.31096(8) 0.0258(4) Uani 1 1 d . . . . .
S3 S 0.84324(12) 0.10808(11) 0.69442(8) 0.0225(3) Uani 1 1 d . . . . .
S4 S 0.77950(12) 0.17467(11) 0.54771(8) 0.0245(4) Uani 1 1 d . . . . .
S5 S 0.96303(12) -0.15500(11) 0.86652(8) 0.0250(4) Uani 1 1 d . . . . .
Sb1 Sb 0.16095(3) 0.35139(3) 0.24586(3) 0.03364(14) Uani 1 1 d . . . . .


_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 C2 1.382(8) . ?
C1 C25 1.434(8) 2_756 ?
C1 S5 1.744(5) 2_756 ?
C2 C3 1.421(8) . ?
C2 C26 1.497(8) . ?
C3 C4 1.402(8) . ?
C3 S1 1.726(6) . ?
C4 C5 1.362(8) . ?
C5 C6 1.410(8) . ?
C6 C7 1.411(8) . ?
C6 S1 1.730(6) . ?
C7 C8 1.390(8) . ?
C7 C32 1.496(7) . ?
C8 C9 1.402(8) . ?
C8 S2 1.736(6) . ?
C9 C10 1.369(8) . ?
C10 C11 1.411(8) . ?
C11 C12 1.409(8) . ?
C11 S2 1.729(6) . ?
C12 C13 1.376(8) . ?
C12 C38 1.511(8) . ?
C13 C14 1.424(8) . ?
C13 S4 1.752(5) . ?
C14 C15 1.343(8) . ?
C15 C16 1.427(8) . ?
C16 C17 1.377(8) . ?
C16 S4 1.747(6) . ?
C17 C18 1.434(8) . ?
C17 C55 1.490(8) . ?
C18 C19 1.377(9) . ?
C18 S3 1.711(6) . ?
C19 C20 1.390(10) . ?
C20 C21 1.379(10) . ?
C21 C22 1.445(8) . ?
C21 S3 1.717(6) . ?
C22 C23 1.366(8) . ?
C22 C44 1.498(8) . ?
C23 C24 1.433(8) . ?
C23 S5 1.746(6) . ?
C24 C25 1.349(8) . ?
C26 C27 1.379(9) . ?
C26 C31 1.383(9) . ?
C27 F1 1.339(7) . ?
C27 C28 1.383(8) . ?
C28 F2 1.336(7) . ?
C28 C29 1.369(9) . ?
C29 F3 1.344(7) . ?
C29 C30 1.360(9) . ?
C30 F4 1.337(7) . ?
C30 C31 1.365(8) . ?
C31 F5 1.336(7) . ?
C32 C37 1.375(8) . ?
C32 C33 1.379(8) . ?
C33 F6 1.337(7) . ?
C33 C34 1.375(9) . ?
C34 F7 1.344(8) . ?
C34 C35 1.360(10) . ?
C35 F8 1.333(7) . ?
C35 C36 1.366(10) . ?
C36 F9 1.336(7) . ?
C36 C37 1.376(8) . ?
C37 F10 1.335(7) . ?
C38 C43 1.360(9) . ?
C38 C39 1.383(8) . ?
C39 F11 1.332(7) . ?
C39 C40 1.387(9) . ?
C40 F12 1.335(8) . ?
C40 C41 1.362(10) . ?
C41 F13 1.341(7) . ?
C41 C42 1.355(10) . ?
C42 F14 1.347(8) . ?
C42 C43 1.384(9) . ?
C43 F15 1.334(7) . ?
C44 C49 1.378(8) . ?
C44 C45 1.381(8) . ?
C45 F16 1.344(7) . ?
C45 C46 1.376(9) . ?
C46 F17 1.335(7) . ?
C46 C47 1.382(9) . ?
C47 F18 1.339(7) . ?
C47 C48 1.369(9) . ?
C48 F19 1.342(7) . ?
C48 C49 1.376(8) . ?
C49 F20 1.337(7) . ?
C50 C51 1.414(12) . ?
C50 Cl7 1.723(9) . ?
C51 Cl8 1.801(11) . ?
C53 C54 1.394(12) . ?
C53 Cl9 2.045(13) . ?
C54 Cl10 1.939(16) . ?
C55 C56 1.372(8) . ?
C55 C60 1.382(8) . ?
C56 F21 1.345(7) . ?
C56 C57 1.381(8) . ?
C57 F22 1.336(6) . ?
C57 C58 1.359(9) . ?
C58 F23 1.341(7) . ?
C58 C59 1.361(9) . ?
C59 F24 1.353(7) . ?
C59 C60 1.371(9) . ?
C60 F25 1.340(7) . ?
Cl1 Sb1 2.397(2) . ?
Cl2 Sb1 2.3628(18) . ?
Cl3 Sb1 2.333(2) . ?
Cl4 Sb1 2.3591(19) . ?
Cl5 Sb1 2.3464(19) . ?
Cl6 Sb1 2.346(2) . ?

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 C1 C25 126.3(5) . 2_756 ?
C2 C1 S5 124.5(4) . 2_756 ?
C25 C1 S5 109.1(4) 2_756 2_756 ?
C1 C2 C3 126.9(5) . . ?
C1 C2 C26 117.5(5) . . ?
C3 C2 C26 115.5(5) . . ?
C4 C3 C2 125.5(5) . . ?
C4 C3 S1 110.4(4) . . ?
C2 C3 S1 124.1(4) . . ?
C5 C4 C3 113.8(5) . . ?
C4 C5 C6 113.5(5) . . ?
C5 C6 C7 126.4(5) . . ?
C5 C6 S1 110.0(4) . . ?
C7 C6 S1 123.6(4) . . ?
C8 C7 C6 126.9(5) . . ?
C8 C7 C32 117.1(5) . . ?
C6 C7 C32 115.9(5) . . ?
C7 C8 C9 127.5(5) . . ?
C7 C8 S2 122.8(4) . . ?
C9 C8 S2 109.7(4) . . ?
C10 C9 C8 114.3(5) . . ?
C9 C10 C11 113.3(5) . . ?
C12 C11 C10 125.5(5) . . ?
C12 C11 S2 124.4(4) . . ?
C10 C11 S2 110.1(4) . . ?
C13 C12 C11 126.1(5) . . ?
C13 C12 C38 117.2(5) . . ?
C11 C12 C38 116.7(5) . . ?
C12 C13 C14 131.4(5) . . ?
C12 C13 S4 118.9(4) . . ?
C14 C13 S4 109.6(4) . . ?
C15 C14 C13 114.1(5) . . ?
C14 C15 C16 114.8(5) . . ?
C17 C16 C15 125.5(5) . . ?
C17 C16 S4 125.3(4) . . ?
C15 C16 S4 109.3(4) . . ?
C16 C17 C18 126.2(5) . . ?
C16 C17 C55 118.2(5) . . ?
C18 C17 C55 115.6(5) . . ?
C19 C18 C17 126.2(6) . . ?
C19 C18 S3 109.2(5) . . ?
C17 C18 S3 124.6(4) . . ?
C18 C19 C20 113.9(7) . . ?
C21 C20 C19 114.0(7) . . ?
C20 C21 C22 131.2(6) . . ?
C20 C21 S3 108.8(5) . . ?
C22 C21 S3 119.9(4) . . ?
C23 C22 C21 126.0(5) . . ?
C23 C22 C44 117.8(5) . . ?
C21 C22 C44 116.1(5) . . ?
C22 C23 C24 126.5(5) . . ?
C22 C23 S5 124.5(5) . . ?
C24 C23 S5 109.0(4) . . ?
C25 C24 C23 114.5(5) . . ?
C24 C25 C1 114.3(5) . 2_756 ?
C27 C26 C31 116.7(5) . . ?
C27 C26 C2 122.9(5) . . ?
C31 C26 C2 120.3(5) . . ?
F1 C27 C26 119.4(5) . . ?
F1 C27 C28 118.5(6) . . ?
C26 C27 C28 122.1(6) . . ?
F2 C28 C29 121.1(5) . . ?
F2 C28 C27 119.9(6) . . ?
C29 C28 C27 119.0(6) . . ?
F3 C29 C30 120.4(6) . . ?
F3 C29 C28 119.4(6) . . ?
C30 C29 C28 120.2(6) . . ?
F4 C30 C29 119.5(6) . . ?
F4 C30 C31 120.3(6) . . ?
C29 C30 C31 120.2(6) . . ?
F5 C31 C30 118.8(6) . . ?
F5 C31 C26 119.4(5) . . ?
C30 C31 C26 121.8(6) . . ?
C37 C32 C33 116.6(5) . . ?
C37 C32 C7 120.9(5) . . ?
C33 C32 C7 122.5(5) . . ?
F6 C33 C34 118.0(6) . . ?
F6 C33 C32 120.1(5) . . ?
C34 C33 C32 121.9(6) . . ?
F7 C34 C35 120.6(6) . . ?
F7 C34 C33 119.4(7) . . ?
C35 C34 C33 120.0(6) . . ?
F8 C35 C34 120.0(7) . . ?
F8 C35 C36 120.5(7) . . ?
C34 C35 C36 119.6(6) . . ?
F9 C36 C35 120.2(6) . . ?
F9 C36 C37 119.9(6) . . ?
C35 C36 C37 119.9(6) . . ?
F10 C37 C32 120.3(5) . . ?
F10 C37 C36 117.7(5) . . ?
C32 C37 C36 122.0(6) . . ?
C43 C38 C39 117.9(6) . . ?
C43 C38 C12 121.2(5) . . ?
C39 C38 C12 121.0(6) . . ?
F11 C39 C38 119.9(5) . . ?
F11 C39 C40 119.5(6) . . ?
C38 C39 C40 120.6(7) . . ?
F12 C40 C41 120.5(6) . . ?
F12 C40 C39 119.4(7) . . ?
C41 C40 C39 120.1(6) . . ?
F13 C41 C42 120.7(7) . . ?
F13 C41 C40 119.3(7) . . ?
C42 C41 C40 119.9(6) . . ?
F14 C42 C41 119.9(6) . . ?
F14 C42 C43 120.2(7) . . ?
C41 C42 C43 119.9(7) . . ?
F15 C43 C38 119.9(5) . . ?
F15 C43 C42 118.4(6) . . ?
C38 C43 C42 121.6(6) . . ?
C49 C44 C45 116.1(5) . . ?
C49 C44 C22 122.7(5) . . ?
C45 C44 C22 121.2(5) . . ?
F16 C45 C46 117.5(5) . . ?
F16 C45 C44 119.5(5) . . ?
C46 C45 C44 123.0(6) . . ?
F17 C46 C45 121.3(6) . . ?
F17 C46 C47 119.9(6) . . ?
C45 C46 C47 118.8(6) . . ?
F18 C47 C48 120.5(6) . . ?
F18 C47 C46 119.5(6) . . ?
C48 C47 C46 120.0(6) . . ?
F19 C48 C47 119.6(5) . . ?
F19 C48 C49 120.9(6) . . ?
C47 C48 C49 119.5(6) . . ?
F20 C49 C48 117.0(5) . . ?
F20 C49 C44 120.4(5) . . ?
C48 C49 C44 122.6(6) . . ?
C51 C50 Cl7 116.2(7) . . ?
C50 C51 Cl8 117.3(7) . . ?
C54 C53 Cl9 94.5(9) . . ?
C53 C54 Cl10 92.0(8) . . ?
C56 C55 C60 115.7(5) . . ?
C56 C55 C17 123.6(5) . . ?
C60 C55 C17 120.7(5) . . ?
F21 C56 C55 119.6(5) . . ?
F21 C56 C57 117.3(5) . . ?
C55 C56 C57 123.1(6) . . ?
F22 C57 C58 119.9(5) . . ?
F22 C57 C56 121.1(6) . . ?
C58 C57 C56 119.0(5) . . ?
F23 C58 C57 120.7(6) . . ?
F23 C58 C59 119.4(6) . . ?
C57 C58 C59 119.9(6) . . ?
F24 C59 C58 119.5(6) . . ?
F24 C59 C60 120.4(6) . . ?
C58 C59 C60 120.1(6) . . ?
F25 C60 C59 118.5(6) . . ?
F25 C60 C55 119.3(5) . . ?
C59 C60 C55 122.2(5) . . ?
C3 S1 C6 92.3(3) . . ?
C11 S2 C8 92.6(3) . . ?
C18 S3 C21 94.0(3) . . ?
C16 S4 C13 92.3(3) . . ?
C1 S5 C23 93.0(3) 2_756 . ?
Cl3 Sb1 Cl6 91.35(11) . . ?
Cl3 Sb1 Cl5 91.05(9) . . ?
Cl6 Sb1 Cl5 177.60(9) . . ?
Cl3 Sb1 Cl4 91.43(9) . . ?
Cl6 Sb1 Cl4 89.92(7) . . ?
Cl5 Sb1 Cl4 89.88(6) . . ?
Cl3 Sb1 Cl2 91.32(8) . . ?
Cl6 Sb1 Cl2 89.69(7) . . ?
Cl5 Sb1 Cl2 90.40(6) . . ?
Cl4 Sb1 Cl2 177.23(8) . . ?
Cl3 Sb1 Cl1 178.38(9) . . ?
Cl6 Sb1 Cl1 89.11(9) . . ?
Cl5 Sb1 Cl1 88.49(6) . . ?
Cl4 Sb1 Cl1 90.12(8) . . ?
Cl2 Sb1 Cl1 87.13(7) . . ?

_refine_diff_density_max         1.227
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.109




####################################################################### 
# 
# 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_10_acn
_database_code_depnum_ccdc_archive 'CCDC 2106320'
loop_
_audit_author_name
_audit_author_address
'UDAYA H S'
;IISER Pune
India
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_mo_s10_0m_a_sq      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.38 Report
RESPONSE: The alert is due to the poor quality diffraction data collected
from a very thin size crystal. Although we could determine the structure,
it has been poorly refined and hence have very low bond precision on C-C
bonds.
;
_vrf_PLAT230_10_acn              
;
PROBLEM: Hirshfeld Test Diff for F6A --C58A . 7.6 s.u.
RESPONSE: The alert is due to the poor quality diffraction data collected
from a very thin size crystal.
;
_vrf_PLAT340_10_acn              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01689 Ang.
RESPONSE: The alert is due to the poor quality diffraction data collected
from a very thin size crystal.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C110 H20 F50 S10, C H3 C N'
_chemical_formula_sum            'C112 H23 F50 N S10'
_chemical_formula_weight         2652.91

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.655(3)
_cell_length_b                   31.011(4)
_cell_length_c                   33.670(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.552(3)
_cell_angle_gamma                90
_cell_volume                     22291(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.31

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             10496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.331
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0653
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_process_details   'SADABS(Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            239144
_diffrn_reflns_av_unetI/netI     0.1321
_diffrn_reflns_av_R_equivalents  0.1618
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.159
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             39241
_reflns_number_gt                18429
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1699P)²+174.5015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00032(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         39241
_refine_ls_number_parameters     2774
_refine_ls_number_restraints     810
_refine_ls_R_factor_all          0.2194
_refine_ls_R_factor_gt           0.1213
_refine_ls_wR_factor_ref         0.3842
_refine_ls_wR_factor_gt          0.3069
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.79380(15) 0.73583(9) 0.58671(7) 0.0524(8) Uani 1 1 d . . . . .
S2A S 0.7185(2) 0.69369(10) 0.50628(8) 0.0731(11) Uani 1 1 d . . . . .
S3A S 0.57582(13) 0.74086(9) 0.36577(8) 0.0442(7) Uani 1 1 d . . . . .
S4A S 0.55353(12) 0.78027(9) 0.28057(7) 0.0364(6) Uani 1 1 d . . . . .
S5A S 0.59407(13) 0.73436(9) 0.15293(7) 0.0406(6) Uani 1 1 d . . . . .
S6A S 0.72179(12) 0.61234(9) 0.22218(7) 0.0383(6) Uani 1 1 d . . . . .
S7A S 0.79991(12) 0.59091(8) 0.31614(7) 0.0374(6) Uani 1 1 d . . . . .
S8A S 0.82925(12) 0.67528(8) 0.37163(6) 0.0339(6) Uani 1 1 d . . . . .
S9A S 0.83079(12) 0.80261(8) 0.46805(7) 0.0348(6) Uani 1 1 d . . . . .
S10A S 0.84461(12) 0.81773(8) 0.55939(7) 0.0374(6) Uani 1 1 d . . . . .
F1A F 0.9753(3) 0.8296(3) 0.6899(2) 0.076(2) Uani 1 1 d . U . . .
F2A F 1.0132(4) 0.8421(3) 0.7737(2) 0.088(2) Uani 1 1 d . U . . .
F3A F 0.9305(3) 0.8366(2) 0.81577(18) 0.070(2) Uani 1 1 d . U . . .
F4A F 0.8089(3) 0.8166(2) 0.77315(17) 0.0510(16) Uani 1 1 d . U . . .
F5A F 0.7721(3) 0.80043(19) 0.69039(16) 0.0461(15) Uani 1 1 d . U . . .
F6A F 0.7069(7) 0.6254(5) 0.6325(4) 0.177(2) Uani 1 1 d . U . . .
F7A F 0.7231(7) 0.5507(5) 0.6758(4) 0.177(2) Uani 1 1 d . U . . .
F8A F 0.8034(7) 0.4872(5) 0.6626(4) 0.177(2) Uani 1 1 d . U . . .
F9A F 0.8684(7) 0.5053(5) 0.6148(4) 0.177(2) Uani 1 1 d . U . . .
F10A F 0.8589(7) 0.5822(5) 0.5751(4) 0.177(2) Uani 1 1 d . U . . .
F11A F 0.5435(6) 0.6265(4) 0.4186(4) 0.150(2) Uani 1 1 d . U . . .
F12A F 0.4985(6) 0.5649(4) 0.3620(4) 0.150(2) Uani 1 1 d . U . . .
F13A F 0.5455(6) 0.5550(4) 0.2997(4) 0.150(2) Uani 1 1 d . U . . .
F14A F 0.6375(6) 0.6040(4) 0.2948(4) 0.150(2) Uani 1 1 d . U . . .
F15A F 0.6858(6) 0.6700(4) 0.3545(4) 0.150(2) Uani 1 1 d . U . . .
F16A F 0.6354(3) 0.8944(2) 0.3814(2) 0.070(2) Uani 1 1 d . U . . .
F17A F 0.6100(4) 0.9684(3) 0.4135(3) 0.088(2) Uani 1 1 d . U . . .
F18A F 0.4929(4) 0.9846(3) 0.4143(3) 0.097(3) Uani 1 1 d . U . . .
F19A F 0.4007(5) 0.9259(3) 0.3816(4) 0.120(3) Uani 1 1 d . U . . .
F20A F 0.4262(4) 0.8508(3) 0.3502(3) 0.101(3) Uani 1 1 d . U . . .
F21A F 0.4544(3) 0.7620(3) 0.11962(18) 0.0611(18) Uani 1 1 d . U . . .
F22A F 0.4182(5) 0.8077(3) 0.0491(2) 0.105(3) Uani 1 1 d . U . . .
F23A F 0.4658(6) 0.8864(4) 0.0478(3) 0.139(4) Uani 1 1 d . U . . .
F24A F 0.5567(6) 0.9185(4) 0.1191(3) 0.140(4) Uani 1 1 d . U . . .
F25A F 0.5925(4) 0.8726(2) 0.1906(2) 0.082(2) Uani 1 1 d . U . . .
F26A F 0.7223(3) 0.6692(3) 0.09998(18) 0.0643(19) Uani 1 1 d . U . . .
F27A F 0.6802(3) 0.6737(3) 0.0160(2) 0.073(2) Uani 1 1 d . U . . .
F28A F 0.5565(3) 0.6673(3) -0.02671(18) 0.070(2) Uani 1 1 d . U . . .
F29A F 0.4751(3) 0.6554(3) 0.0156(2) 0.079(2) Uani 1 1 d . U . . .
F30A F 0.5175(3) 0.6479(2) 0.10008(19) 0.0648(19) Uani 1 1 d . U . . .
F31A F 0.7076(3) 0.4672(2) 0.2241(2) 0.076(2) Uani 1 1 d . U . . .
F32A F 0.7367(4) 0.3895(2) 0.2009(3) 0.082(2) Uani 1 1 d . U . . .
F33A F 0.8525(4) 0.3750(2) 0.1970(2) 0.080(2) Uani 1 1 d . U . . .
F34A F 0.9364(5) 0.4406(4) 0.2120(4) 0.131(4) Uani 1 1 d . U . . .
F35A F 0.9081(4) 0.5176(3) 0.2371(3) 0.103(3) Uani 1 1 d . U . . .
F36A F 0.7556(5) 0.5436(3) 0.4286(3) 0.0993(13) Uani 1 1 d . U . . .
F37A F 0.7842(5) 0.4939(3) 0.4975(3) 0.0993(13) Uani 1 1 d . U . . .
F38A F 0.9024(4) 0.4851(3) 0.5481(3) 0.0993(13) Uani 1 1 d . U . . .
F39A F 0.9953(5) 0.5275(3) 0.5311(3) 0.0993(13) Uani 1 1 d . U . . .
F40A F 0.9672(5) 0.5803(3) 0.4638(3) 0.0993(13) Uani 1 1 d . U . . .
F41A F 0.9189(2) 0.75183(19) 0.35227(15) 0.0414(14) Uani 1 1 d . U . . .
F42A F 0.8972(3) 0.7725(2) 0.27141(17) 0.0536(16) Uani 1 1 d . U . . .
F43A F 0.7821(3) 0.8012(2) 0.22235(15) 0.0501(16) Uani 1 1 d . U . . .
F44A F 0.6884(3) 0.8073(2) 0.25498(16) 0.0535(16) Uani 1 1 d . U . . .
F45A F 0.7093(3) 0.7853(2) 0.33646(16) 0.0467(15) Uani 1 1 d . U . . .
F46A F 0.7521(3) 0.9370(2) 0.45626(18) 0.0561(17) Uani 1 1 d . U . . .
F47A F 0.7629(4) 1.0203(3) 0.4390(2) 0.084(2) Uani 1 1 d . U . . .
F48A F 0.8741(5) 1.0617(3) 0.4751(3) 0.098(3) Uani 1 1 d . U . . .
F49A F 0.9739(4) 1.0180(3) 0.5279(2) 0.088(2) Uani 1 1 d . U . . .
F50A F 0.9638(3) 0.9335(2) 0.5429(2) 0.0611(18) Uani 1 1 d . U . . .
C1A C 0.8539(5) 0.8013(4) 0.6420(3) 0.041(3) Uani 1 1 d . . . . .
C2A C 0.8382(5) 0.7559(3) 0.6351(3) 0.043(3) Uani 1 1 d . . . . .
C3A C 0.8561(5) 0.7232(4) 0.6646(3) 0.049(3) Uani 1 1 d . . . . .
H3A H 0.879506 0.728061 0.693428 0.059 Uiso 1 1 calc R U . . .
C4A C 0.8366(6) 0.6831(4) 0.6481(3) 0.055(3) Uani 1 1 d . . . . .
H4A H 0.846306 0.657419 0.664375 0.066 Uiso 1 1 calc R U . . .
C5A C 0.8015(6) 0.6837(4) 0.6055(3) 0.051(3) Uani 1 1 d . . . . .
C6A C 0.7750(7) 0.6465(4) 0.5794(3) 0.077(4) Uani 1 1 d . . . . .
C7A C 0.7421(7) 0.6463(4) 0.5370(4) 0.072(4) Uani 1 1 d . . . . .
C8A C 0.7205(7) 0.6098(4) 0.5108(3) 0.079(5) Uani 1 1 d . . . . .
H8A H 0.726356 0.581011 0.521020 0.095 Uiso 1 1 calc R U . . .
C9A C 0.6910(8) 0.6196(4) 0.4704(3) 0.080(5) Uani 1 1 d . . . . .
H9A H 0.678485 0.598090 0.449175 0.096 Uiso 1 1 calc R U . . .
C10A C 0.6795(7) 0.6641(4) 0.4608(3) 0.068(4) Uani 1 1 d . . . . .
C11A C 0.6430(6) 0.6824(4) 0.4226(3) 0.056(3) Uani 1 1 d . . . . .
C12A C 0.6287(5) 0.7267(4) 0.4144(3) 0.051(3) Uani 1 1 d . U . . .
C13A C 0.6491(7) 0.7630(5) 0.4391(4) 0.071(4) Uani 1 1 d . U . . .
H13A H 0.679203 0.762255 0.466604 0.086 Uiso 1 1 calc R U . . .
C14A C 0.6201(6) 0.8016(5) 0.4190(4) 0.070(4) Uani 1 1 d . U . . .
H14A H 0.627827 0.829135 0.432134 0.084 Uiso 1 1 calc R U . . .
C15A C 0.5791(5) 0.7951(4) 0.3778(3) 0.047(3) Uani 1 1 d . U . . .
C16A C 0.5462(5) 0.8275(3) 0.3478(3) 0.042(3) Uani 1 1 d . . . . .
C17A C 0.5301(4) 0.8237(3) 0.3051(3) 0.037(2) Uani 1 1 d . . . . .
C18A C 0.4986(4) 0.8549(3) 0.2735(3) 0.039(2) Uani 1 1 d . . . . .
H18A H 0.480078 0.880338 0.279838 0.047 Uiso 1 1 calc R U . . .
C19A C 0.4976(5) 0.8452(4) 0.2344(3) 0.045(3) Uani 1 1 d . . . . .
H19A H 0.477395 0.862885 0.210614 0.054 Uiso 1 1 calc R U . . .
C20A C 0.5297(5) 0.8058(3) 0.2314(3) 0.040(3) Uani 1 1 d . . . . .
C21A C 0.5433(5) 0.7895(3) 0.1971(3) 0.040(3) Uani 1 1 d . . . . .
C22A C 0.5759(5) 0.7496(4) 0.1969(3) 0.044(3) Uani 1 1 d . . . . .
C23A C 0.5954(7) 0.7179(4) 0.2270(3) 0.075(4) Uani 1 1 d . . . . .
H23A H 0.591158 0.719985 0.254023 0.090 Uiso 1 1 calc R U . . .
C24A C 0.6221(7) 0.6820(4) 0.2140(3) 0.074(4) Uani 1 1 d . . . . .
H24A H 0.636418 0.657396 0.231268 0.089 Uiso 1 1 calc R U . . .
C25A C 0.6257(5) 0.6855(4) 0.1746(3) 0.043(3) Uani 1 1 d . . . . .
C26A C 0.6467(4) 0.6543(3) 0.1509(3) 0.036(2) Uani 1 1 d . . . . .
C27A C 0.6848(4) 0.6201(3) 0.1678(3) 0.035(2) Uani 1 1 d . . . . .
C28A C 0.7015(5) 0.5862(3) 0.1459(3) 0.040(3) Uani 1 1 d . . . . .
H28A H 0.687213 0.584671 0.115960 0.049 Uiso 1 1 calc R U . . .
C29A C 0.7396(5) 0.5557(3) 0.1707(3) 0.042(3) Uani 1 1 d . . . . .
H29A H 0.754220 0.531279 0.159687 0.050 Uiso 1 1 calc R U . . .
C30A C 0.7559(5) 0.5637(3) 0.2154(3) 0.039(2) Uani 1 1 d . . . . .
C31A C 0.7909(5) 0.5369(3) 0.2471(3) 0.037(2) Uani 1 1 d . . . . .
C32A C 0.8116(5) 0.5440(3) 0.2916(3) 0.040(2) Uani 1 1 d . . . . .
C33A C 0.8434(5) 0.5141(4) 0.3221(3) 0.047(3) Uani 1 1 d . . . . .
H33A H 0.855012 0.486312 0.315480 0.056 Uiso 1 1 calc R U . . .
C34A C 0.8562(5) 0.5285(4) 0.3625(3) 0.049(3) Uani 1 1 d . . . . .
H34A H 0.877218 0.511113 0.386312 0.058 Uiso 1 1 calc R U . . .
C35A C 0.8367(5) 0.5694(3) 0.3664(3) 0.040(3) Uani 1 1 d . . . . .
C36A C 0.8431(5) 0.5927(3) 0.4052(3) 0.038(2) Uani 1 1 d . . . . .
C37A C 0.8400(4) 0.6363(3) 0.4111(3) 0.034(2) Uani 1 1 d . . . . .
C38A C 0.8455(5) 0.6579(3) 0.4501(3) 0.038(2) Uani 1 1 d . . . . .
H38A H 0.851080 0.642679 0.475580 0.046 Uiso 1 1 calc R U . . .
C39A C 0.8423(5) 0.7008(3) 0.4480(3) 0.036(2) Uani 1 1 d . . . . .
H39A H 0.846535 0.718747 0.471657 0.044 Uiso 1 1 calc R U . . .
C40A C 0.8319(4) 0.7173(3) 0.4064(3) 0.033(2) Uani 1 1 d . . . . .
C41A C 0.8261(4) 0.7592(3) 0.3926(3) 0.031(2) Uani 1 1 d . . . . .
C42A C 0.8303(4) 0.7992(3) 0.4164(3) 0.032(2) Uani 1 1 d . . . . .
C43A C 0.8369(5) 0.8404(3) 0.4018(3) 0.038(2) Uani 1 1 d . . . . .
H43A H 0.837321 0.845762 0.374131 0.045 Uiso 1 1 calc R U . . .
C44A C 0.8429(5) 0.8728(3) 0.4313(3) 0.039(2) Uani 1 1 d . . . . .
H44A H 0.847816 0.902376 0.425610 0.047 Uiso 1 1 calc R U . . .
C45A C 0.8412(5) 0.8583(3) 0.4698(3) 0.032(2) Uani 1 1 d . . . . .
C46A C 0.8506(4) 0.8848(3) 0.5070(3) 0.032(2) Uani 1 1 d . . . . .
C47A C 0.8544(5) 0.8704(3) 0.5464(3) 0.037(2) Uani 1 1 d . . . . .
C48A C 0.8671(5) 0.8974(3) 0.5834(3) 0.040(2) Uani 1 1 d . . . . .
H48A H 0.873679 0.927650 0.583046 0.048 Uiso 1 1 calc R U . . .
C49A C 0.8685(5) 0.8753(3) 0.6188(3) 0.040(2) Uani 1 1 d . . . . .
H49A H 0.876953 0.888734 0.645444 0.048 Uiso 1 1 calc R U . . .
C50A C 0.8566(5) 0.8310(3) 0.6124(3) 0.037(2) Uani 1 1 d . . . . .
C51A C 0.8723(5) 0.8150(3) 0.6870(3) 0.040(3) Uani 1 1 d . . . . .
C52A C 0.9319(6) 0.8264(4) 0.7091(3) 0.057(3) Uani 1 1 d . . . . .
C53A C 0.9518(6) 0.8325(5) 0.7529(4) 0.066(4) Uani 1 1 d . . . . .
C54A C 0.9111(6) 0.8302(4) 0.7739(3) 0.057(3) Uani 1 1 d . . . . .
C55A C 0.8489(5) 0.8201(4) 0.7524(3) 0.043(3) Uani 1 1 d . . . . .
C57A C 0.7826(7) 0.6045(3) 0.6019(4) 0.124(3) Uani 1 1 d G . . . .
C58A C 0.7427(6) 0.5949(3) 0.6242(4) 0.124(3) Uani 1 1 d G . . . .
C59A C 0.7477(6) 0.5554(4) 0.6447(4) 0.124(3) Uani 1 1 d G . . . .
C60A C 0.7925(7) 0.5256(3) 0.6428(4) 0.124(3) Uani 1 1 d G . . . .
C61A C 0.8324(6) 0.5353(3) 0.6204(4) 0.124(3) Uani 1 1 d G . . . .
C62A C 0.8275(6) 0.5748(4) 0.5999(4) 0.124(3) Uani 1 1 d G . . . .
C56A C 0.8309(5) 0.8123(3) 0.7096(3) 0.038(2) Uani 1 1 d . . . . .
C63A C 0.6166(5) 0.6502(3) 0.3877(3) 0.087(2) Uani 1 1 d G . . . .
C64A C 0.5686(5) 0.6232(4) 0.3893(2) 0.087(2) Uani 1 1 d G . . . .
C65A C 0.5468(4) 0.5908(3) 0.3594(3) 0.087(2) Uani 1 1 d G . . . .
C66A C 0.5732(5) 0.5855(3) 0.3279(3) 0.087(2) Uani 1 1 d G . . . .
C67A C 0.6213(5) 0.6126(4) 0.3263(2) 0.087(2) Uani 1 1 d G . . . .
C68A C 0.6430(4) 0.6450(3) 0.3562(3) 0.087(2) Uani 1 1 d G . . . .
C69A C 0.5317(5) 0.8688(3) 0.3653(3) 0.040(3) Uani 1 1 d . . . . .
C70A C 0.5767(5) 0.9005(4) 0.3819(3) 0.051(3) Uani 1 1 d . . . . .
C71A C 0.5639(6) 0.9385(4) 0.3981(3) 0.054(3) Uani 1 1 d . . . . .
C72A C 0.5066(7) 0.9459(4) 0.3987(4) 0.068(4) Uani 1 1 d . . . . .
C73A C 0.4609(7) 0.9169(5) 0.3823(5) 0.078(4) Uani 1 1 d . . . . .
C74A C 0.4741(6) 0.8791(4) 0.3673(4) 0.066(4) Uani 1 1 d . . . . .
C75A C 0.5237(6) 0.8164(4) 0.1574(3) 0.052(3) Uani 1 1 d . . . . .
C76A C 0.4791(6) 0.7997(4) 0.1205(3) 0.057(3) Uani 1 1 d . U . . .
C77A C 0.4612(7) 0.8248(5) 0.0845(4) 0.076(4) Uani 1 1 d . U . . .
C78A C 0.4848(8) 0.8614(6) 0.0835(5) 0.090(5) Uani 1 1 d . U . . .
C79A C 0.5266(9) 0.8785(6) 0.1191(6) 0.101(5) Uani 1 1 d . U . . .
C80A C 0.5490(8) 0.8551(4) 0.1553(3) 0.081(5) Uani 1 1 d . . . . .
C81A C 0.6221(5) 0.6590(3) 0.1033(3) 0.037(2) Uani 1 1 d . . . . .
C82A C 0.6601(5) 0.6668(4) 0.0807(3) 0.051(3) Uani 1 1 d . . . . .
C83A C 0.6395(5) 0.6688(4) 0.0374(3) 0.049(3) Uani 1 1 d . . . . .
C84A C 0.5777(5) 0.6651(4) 0.0156(3) 0.050(3) Uani 1 1 d . . . . .
C85A C 0.5362(5) 0.6575(4) 0.0370(3) 0.055(3) Uani 1 1 d . . . . .
C86A C 0.5581(5) 0.6544(4) 0.0804(3) 0.046(3) Uani 1 1 d . . . . .
C87A C 0.8091(5) 0.4945(3) 0.2333(3) 0.043(3) Uani 1 1 d . . . . .
C88A C 0.7664(5) 0.4613(4) 0.2225(3) 0.044(3) Uani 1 1 d . . . . .
C89A C 0.7807(6) 0.4220(4) 0.2106(3) 0.050(3) Uani 1 1 d . . . . .
C90A C 0.8385(7) 0.4140(4) 0.2091(4) 0.061(4) Uani 1 1 d . . . . .
C91A C 0.8802(7) 0.4469(5) 0.2177(5) 0.084(5) Uani 1 1 d . . . . .
C92A C 0.8661(6) 0.4849(4) 0.2301(5) 0.073(4) Uani 1 1 d . . . . .
C93A C 0.8595(6) 0.5647(3) 0.4430(3) 0.046(3) Uani 1 1 d . . . . .
C94A C 0.8158(7) 0.5408(4) 0.4532(4) 0.063(4) Uani 1 1 d . . . . .
C95A C 0.8309(9) 0.5151(4) 0.4889(5) 0.080(5) Uani 1 1 d . . . . .
C96A C 0.8924(13) 0.5103(5) 0.5142(5) 0.109(7) Uani 1 1 d . . . . .
C97A C 0.9346(9) 0.5332(5) 0.5053(4) 0.089(5) Uani 1 1 d . . . . .
C98A C 0.9218(7) 0.5593(4) 0.4715(3) 0.061(4) Uani 1 1 d . . . . .
C100 C 0.8605(4) 0.7649(3) 0.3289(3) 0.035(2) Uani 1 1 d . . . . .
C99A C 0.8139(4) 0.7680(3) 0.3463(2) 0.031(2) Uani 1 1 d . . . . .
C101 C 0.8501(5) 0.7760(3) 0.2873(3) 0.038(2) Uani 1 1 d . . . . .
C102 C 0.7927(5) 0.7901(3) 0.2628(3) 0.035(2) Uani 1 1 d . . . . .
C103 C 0.7442(5) 0.7930(4) 0.2789(3) 0.042(3) Uani 1 1 d . . . . .
C104 C 0.7554(5) 0.7815(3) 0.3202(3) 0.038(2) Uani 1 1 d . . . . .
C105 C 0.8570(5) 0.9325(3) 0.4996(3) 0.037(2) Uani 1 1 d . . . . .
C106 C 0.8072(6) 0.9563(4) 0.4739(3) 0.048(3) Uani 1 1 d . . . . .
C107 C 0.8131(6) 0.9991(4) 0.4655(4) 0.057(3) Uani 1 1 d . U . . .
C108 C 0.8668(7) 1.0182(5) 0.4829(4) 0.066(4) Uani 1 1 d . U . . .
C109 C 0.9186(6) 0.9979(4) 0.5098(4) 0.057(3) Uani 1 1 d . U . . .
C110 C 0.9133(6) 0.9541(4) 0.5175(3) 0.050(3) Uani 1 1 d . . . . .
S1B S 0.69391(13) 0.26213(10) 0.41106(7) 0.0468(7) Uani 1 1 d . . . . .
S2B S 0.76686(14) 0.31176(10) 0.48828(7) 0.0513(8) Uani 1 1 d . . . . .
S3B S 0.91298(14) 0.27638(11) 0.63055(8) 0.0584(9) Uani 1 1 d . . . . .
S4B S 0.94425(13) 0.24592(12) 0.72167(7) 0.0569(9) Uani 1 1 d . . . . .
S5B S 0.89954(14) 0.29334(14) 0.84662(8) 0.0694(11) Uani 1 1 d . . . . .
S6B S 0.76316(18) 0.40367(11) 0.77284(8) 0.0683(10) Uani 1 1 d . . . . .
S7B S 0.68120(17) 0.41134(10) 0.67750(8) 0.0599(9) Uani 1 1 d . . . . .
S8B S 0.67045(12) 0.32423(8) 0.62665(7) 0.0362(6) Uani 1 1 d . . . . .
S9B S 0.67573(12) 0.19549(8) 0.53436(7) 0.0370(6) Uani 1 1 d . . . . .
S10B S 0.65938(12) 0.17732(9) 0.44312(7) 0.0389(6) Uani 1 1 d . . . . .
F1B F 0.5344(3) 0.1410(3) 0.32236(19) 0.0647(19) Uani 1 1 d . U . . .
F2B F 0.4946(3) 0.1155(3) 0.2419(2) 0.085(2) Uani 1 1 d . U . . .
F3B F 0.5601(3) 0.1360(3) 0.19029(18) 0.076(2) Uani 1 1 d . U . . .
F4B F 0.6695(3) 0.1815(2) 0.22161(17) 0.0570(17) Uani 1 1 d . U . . .
F5B F 0.7123(3) 0.2054(2) 0.30267(17) 0.0514(16) Uani 1 1 d . U . . .
F6B F 0.7662(6) 0.3728(4) 0.3551(4) 0.1479(19) Uani 1 1 d . U . . .
F7B F 0.7461(6) 0.4448(4) 0.3093(4) 0.1479(19) Uani 1 1 d . U . . .
F8B F 0.6645(6) 0.5046(4) 0.3172(4) 0.1479(19) Uani 1 1 d . U . . .
F9B F 0.6011(6) 0.4905(4) 0.3719(4) 0.1479(19) Uani 1 1 d . U . . .
F10B F 0.6154(6) 0.4151(4) 0.4158(4) 0.1479(19) Uani 1 1 d . U . . .
F11B F 0.9473(4) 0.3803(3) 0.5658(2) 0.089(3) Uani 1 1 d . U . . .
F12B F 1.0037(4) 0.4412(3) 0.6224(2) 0.092(3) Uani 1 1 d . U . . .
F13B F 0.9638(4) 0.4575(3) 0.6889(2) 0.087(2) Uani 1 1 d . U . . .
F14B F 0.8671(3) 0.4110(2) 0.69807(19) 0.072(2) Uani 1 1 d . U . . .
F15B F 0.8099(3) 0.3519(3) 0.64125(19) 0.068(2) Uani 1 1 d . U . . .
F16B F 0.8553(4) 0.1273(3) 0.6622(3) 0.106(3) Uani 1 1 d . U . . .
F17B F 0.8639(5) 0.0448(3) 0.6409(3) 0.111(3) Uani 1 1 d . U . . .
F18B F 0.9556(5) 0.0199(3) 0.6111(3) 0.102(3) Uani 1 1 d . U . . .
F19B F 1.0368(5) 0.0790(4) 0.6028(4) 0.121(3) Uani 1 1 d . U . . .
F20B F 1.0299(4) 0.1618(3) 0.6225(3) 0.103(3) Uani 1 1 d . U . . .
F21B F 1.0390(3) 0.2700(3) 0.88474(17) 0.0606(18) Uani 1 1 d . U . . .
F22B F 1.0757(3) 0.2226(3) 0.95528(19) 0.082(2) Uani 1 1 d . U . . .
F23B F 1.0347(4) 0.1394(3) 0.9544(2) 0.100(3) Uani 1 1 d . U . . .
F24B F 0.9520(4) 0.1070(3) 0.8829(2) 0.099(3) Uani 1 1 d . U . . .
F25B F 0.9113(3) 0.1547(3) 0.8130(2) 0.080(2) Uani 1 1 d . U . . .
F26B F 0.7754(3) 0.3463(3) 0.8996(2) 0.072(2) Uani 1 1 d . U . . .
F27B F 0.8220(4) 0.3400(3) 0.9835(2) 0.078(2) Uani 1 1 d . U . . .
F28B F 0.9431(4) 0.3579(3) 1.0245(2) 0.100(3) Uani 1 1 d . U . . .
F29B F 1.0243(5) 0.3724(4) 0.9790(3) 0.135(4) Uani 1 1 d . U . . .
F30B F 0.9728(5) 0.3859(4) 0.8955(3) 0.135(4) Uani 1 1 d . U . . .
F31B F 0.6511(7) 0.5488(5) 0.7335(4) 0.163(2) Uani 1 1 d . U . . .
F32B F 0.5652(7) 0.5988(5) 0.7460(4) 0.163(2) Uani 1 1 d . U . . .
F33B F 0.4679(7) 0.5602(5) 0.7717(4) 0.163(2) Uani 1 1 d . U . . .
F34B F 0.4758(7) 0.4742(5) 0.7902(4) 0.163(2) Uani 1 1 d . U . . .
F35B F 0.5650(7) 0.4259(5) 0.7763(4) 0.163(2) Uani 1 1 d . U . . .
F36B F 0.7115(4) 0.4663(3) 0.5600(2) 0.089(2) Uani 1 1 d . U . . .
F37B F 0.6620(5) 0.5150(4) 0.4895(3) 0.124(4) Uani 1 1 d . U . . .
F38B F 0.5403(5) 0.5054(3) 0.4409(2) 0.102(3) Uani 1 1 d . U . . .
F39B F 0.4696(4) 0.4475(3) 0.4627(2) 0.096(3) Uani 1 1 d . U . . .
F40B F 0.5187(4) 0.3987(3) 0.5314(2) 0.078(2) Uani 1 1 d . U . . .
F41B F 0.5851(2) 0.2401(2) 0.64562(16) 0.0442(14) Uani 1 1 d . U . . .
F42B F 0.6052(3) 0.2203(2) 0.72717(17) 0.0493(15) Uani 1 1 d . U . . .
F43B F 0.7228(3) 0.2033(2) 0.77975(16) 0.0583(18) Uani 1 1 d . U . . .
F44B F 0.8202(3) 0.2058(3) 0.75094(18) 0.067(2) Uani 1 1 d . U . . .
F45B F 0.8007(3) 0.2250(2) 0.66852(17) 0.0554(17) Uani 1 1 d . U . . .
F46B F 0.7966(4) 0.0770(2) 0.5446(2) 0.070(2) Uani 1 1 d . U . . .
F47B F 0.8184(4) -0.0059(3) 0.5677(2) 0.081(2) Uani 1 1 d . U . . .
F48B F 0.7224(4) -0.0629(3) 0.5452(2) 0.083(2) Uani 1 1 d . U . . .
F49B F 0.6044(5) -0.0357(3) 0.5008(3) 0.119(3) Uani 1 1 d . U . . .
F50B F 0.5828(4) 0.0474(3) 0.4807(3) 0.097(3) Uani 1 1 d . U . . .
C1B C 0.6442(4) 0.1917(4) 0.3589(3) 0.039(3) Uani 1 1 d . . . . .
C2B C 0.6520(4) 0.2376(4) 0.3636(3) 0.039(3) Uani 1 1 d . . . . .
C3B C 0.6310(4) 0.2686(4) 0.3326(3) 0.040(3) Uani 1 1 d . . . . .
H3B H 0.608158 0.261670 0.304039 0.047 Uiso 1 1 calc R U . . .
C4B C 0.6458(5) 0.3103(4) 0.3464(3) 0.044(3) Uani 1 1 d . . . . .
H4B H 0.633352 0.334773 0.328464 0.052 Uiso 1 1 calc R U . . .
C5B C 0.6811(5) 0.3133(4) 0.3896(3) 0.044(3) Uani 1 1 d . . . . .
C6B C 0.7030(6) 0.3521(4) 0.4123(3) 0.062(4) Uani 1 1 d . . . . .
C7B C 0.7374(6) 0.3557(4) 0.4548(3) 0.058(3) Uani 1 1 d . . . . .
C8B C 0.7566(7) 0.3948(5) 0.4773(3) 0.079(5) Uani 1 1 d . . . . .
H8B H 0.745146 0.422303 0.464738 0.095 Uiso 1 1 calc R U . . .
C9B C 0.7929(7) 0.3895(5) 0.5184(4) 0.076(4) Uani 1 1 d . . . . .
H9B H 0.808400 0.412966 0.537087 0.091 Uiso 1 1 calc R U . . .
C10B C 0.8054(6) 0.3454(4) 0.5308(3) 0.061(4) Uani 1 1 d . . . . .
C11B C 0.8440(6) 0.3309(4) 0.5700(3) 0.057(3) Uani 1 1 d . . . . .
C12B C 0.8570(5) 0.2870(5) 0.5816(3) 0.056(3) Uani 1 1 d . . . . .
C13B C 0.8373(5) 0.2480(4) 0.5606(3) 0.057(3) Uani 1 1 d . . . . .
H13B H 0.808573 0.246691 0.532589 0.069 Uiso 1 1 calc R U . . .
C14B C 0.8629(6) 0.2113(5) 0.5836(3) 0.059(3) Uani 1 1 d . . . . .
H14B H 0.852271 0.182751 0.573573 0.071 Uiso 1 1 calc R U . . .
C15B C 0.9062(5) 0.2214(4) 0.6233(3) 0.053(3) Uani 1 1 d . . . . .
C16B C 0.9387(5) 0.1913(5) 0.6556(3) 0.058(3) Uani 1 1 d . . . . .
C17B C 0.9604(5) 0.1997(4) 0.6984(3) 0.058(3) Uani 1 1 d . . . . .
C18B C 0.9925(5) 0.1687(5) 0.7307(3) 0.062(4) Uani 1 1 d . . . . .
H18B H 1.008625 0.142168 0.724689 0.074 Uiso 1 1 calc R U . . .
C19B C 0.9971(6) 0.1806(5) 0.7690(3) 0.063(4) Uani 1 1 d . . . . .
H19B H 1.017972 0.163640 0.793063 0.076 Uiso 1 1 calc R U . . .
C20B C 0.9681(5) 0.2217(6) 0.7719(3) 0.066(4) Uani 1 1 d . . . . .
C21B C 0.9563(5) 0.2401(5) 0.8059(3) 0.061(4) Uani 1 1 d . . . . .
C22B C 0.9262(5) 0.2804(5) 0.8064(3) 0.060(4) Uani 1 1 d . . . . .
C23B C 0.9098(6) 0.3147(5) 0.7761(4) 0.072(4) Uani 1 1 d . . . . .
H23B H 0.918326 0.313584 0.750343 0.086 Uiso 1 1 calc R U . . .
C24B C 0.8808(6) 0.3491(5) 0.7870(4) 0.066(3) Uani 1 1 d . U . . .
H24B H 0.868372 0.374199 0.770040 0.079 Uiso 1 1 calc R U . . .
C25B C 0.8713(5) 0.3438(4) 0.8255(3) 0.052(3) Uani 1 1 d . U . . .
C26B C 0.8438(6) 0.3724(4) 0.8468(4) 0.056(3) Uani 1 1 d . U . . .
C27B C 0.7989(6) 0.4004(4) 0.8284(4) 0.058(3) Uani 1 1 d . U . . .
C28B C 0.7672(7) 0.4312(5) 0.8465(5) 0.082(4) Uani 1 1 d . U . . .
H28B H 0.781986 0.436873 0.875952 0.099 Uiso 1 1 calc R U . . .
C29B C 0.7162(8) 0.4518(5) 0.8208(5) 0.090(5) Uani 1 1 d . U . . .
H29B H 0.689531 0.469870 0.830053 0.108 Uiso 1 1 calc R U . . .
C30B C 0.7074(8) 0.4423(5) 0.7753(5) 0.085(4) Uani 1 1 d . U . . .
C31B C 0.6578(7) 0.4597(5) 0.7425(5) 0.086(4) Uani 1 1 d . U . . .
C32B C 0.6516(7) 0.4529(5) 0.6980(4) 0.081(4) Uani 1 1 d . U . . .
C33B C 0.6178(9) 0.4806(7) 0.6677(6) 0.110(6) Uani 1 1 d . U . . .
H33B H 0.598823 0.506322 0.673029 0.132 Uiso 1 1 calc R U . . .
C34B C 0.6145(8) 0.4657(6) 0.6261(5) 0.090(5) Uani 1 1 d . U . . .
H34B H 0.594213 0.481570 0.601160 0.108 Uiso 1 1 calc R U . . .
C35B C 0.6425(7) 0.4275(4) 0.6258(3) 0.068(4) Uani 1 1 d . . . . .
C36B C 0.6418(6) 0.4047(4) 0.5887(3) 0.049(3) Uani 1 1 d . . . . .
C37B C 0.6551(5) 0.3617(3) 0.5857(3) 0.038(2) Uani 1 1 d . . . . .
C38B C 0.6536(5) 0.3400(3) 0.5478(3) 0.038(2) Uani 1 1 d . . . . .
H38B H 0.647130 0.354907 0.522059 0.045 Uiso 1 1 calc R U . . .
C39B C 0.6619(5) 0.2974(3) 0.5513(3) 0.039(3) Uani 1 1 d . . . . .
H39B H 0.660789 0.279608 0.528083 0.047 Uiso 1 1 calc R U . . .
C40B C 0.6728(4) 0.2805(3) 0.5934(3) 0.032(2) Uani 1 1 d . . . . .
C41B C 0.6825(4) 0.2397(3) 0.6090(3) 0.031(2) Uani 1 1 d . . . . .
C42B C 0.6834(4) 0.1996(3) 0.5875(3) 0.031(2) Uani 1 1 d . . . . .
C43B C 0.6904(5) 0.1587(4) 0.6049(3) 0.045(3) Uani 1 1 d . . . . .
H43B H 0.695298 0.153790 0.633697 0.054 Uiso 1 1 calc R U . . .
C44B C 0.6896(5) 0.1260(3) 0.5775(3) 0.044(3) Uani 1 1 d . . . . .
H44B H 0.694182 0.096501 0.585722 0.053 Uiso 1 1 calc R U . . .
C45B C 0.6818(5) 0.1393(3) 0.5371(3) 0.043(3) Uani 1 1 d . . . . .
C46B C 0.6778(5) 0.1122(4) 0.5015(3) 0.044(3) Uani 1 1 d . . . . .
C47B C 0.6671(5) 0.1234(4) 0.4603(3) 0.048(3) Uani 1 1 d . . . . .
C48B C 0.6615(6) 0.0960(4) 0.4258(3) 0.053(3) Uani 1 1 d . . . . .
H48B H 0.664114 0.065470 0.428290 0.063 Uiso 1 1 calc R U . . .
C49B C 0.6521(5) 0.1166(4) 0.3889(3) 0.045(3) Uani 1 1 d . . . . .
H49B H 0.646387 0.101603 0.363264 0.054 Uiso 1 1 calc R U . . .
C50B C 0.6513(5) 0.1630(4) 0.3912(3) 0.041(3) Uani 1 1 d . . . . .
C51B C 0.6252(5) 0.1746(4) 0.3157(3) 0.043(3) Uani 1 1 d . . . . .
C52B C 0.5701(5) 0.1517(4) 0.2977(3) 0.053(3) Uani 1 1 d . . . . .
C53B C 0.5495(5) 0.1378(5) 0.2573(3) 0.064(4) Uani 1 1 d . . . . .
C54B C 0.5818(6) 0.1487(4) 0.2310(3) 0.059(4) Uani 1 1 d . . . . .
C55B C 0.6368(6) 0.1712(4) 0.2464(3) 0.049(3) Uani 1 1 d . . . . .
C56B C 0.6583(5) 0.1843(4) 0.2884(3) 0.047(3) Uani 1 1 d . . . . .
C57B C 0.6922(6) 0.3921(3) 0.3865(3) 0.111(3) Uani 1 1 d G . . . .
C58B C 0.7264(6) 0.3997(4) 0.3598(3) 0.111(3) Uani 1 1 d G . . . .
C59B C 0.7172(6) 0.4376(4) 0.3365(3) 0.111(3) Uani 1 1 d G . . . .
C60B C 0.6739(6) 0.4679(3) 0.3399(3) 0.111(3) Uani 1 1 d G . . . .
C61B C 0.6396(6) 0.4602(4) 0.3665(3) 0.111(3) Uani 1 1 d G . . . .
C62B C 0.6488(6) 0.4223(4) 0.3899(3) 0.111(3) Uani 1 1 d G . . . .
C63B C 0.8770(6) 0.3646(4) 0.6018(3) 0.059(3) Uani 1 1 d . . . . .
C64B C 0.9254(6) 0.3885(5) 0.5987(3) 0.069(4) Uani 1 1 d . . . . .
C65B C 0.9557(6) 0.4191(5) 0.6269(4) 0.068(4) Uani 1 1 d . . . . .
C66B C 0.9348(7) 0.4270(4) 0.6601(4) 0.073(5) Uani 1 1 d . . . . .
C67B C 0.8865(6) 0.4036(4) 0.6652(3) 0.063(4) Uani 1 1 d . . . . .
C68B C 0.8571(5) 0.3737(4) 0.6362(3) 0.054(3) Uani 1 1 d . . . . .
C69B C 0.9425(6) 0.1478(5) 0.6420(3) 0.061(4) Uani 1 1 d . . . . .
C70B C 0.8998(7) 0.1154(5) 0.6447(4) 0.072(4) Uani 1 1 d . . . . .
C71B C 0.9044(8) 0.0752(5) 0.6355(4) 0.078(4) Uani 1 1 d . . . . .
C72B C 0.9505(7) 0.0616(4) 0.6200(4) 0.061(4) Uani 1 1 d . . . . .
C73B C 0.9909(7) 0.0918(6) 0.6159(4) 0.082(5) Uani 1 1 d . . . . .
C74B C 0.9867(7) 0.1331(5) 0.6279(4) 0.070(4) Uani 1 1 d . . . . .
C75B C 0.9745(6) 0.2141(6) 0.8457(3) 0.076(5) Uani 1 1 d . . . . .
C76B C 1.0173(6) 0.2309(5) 0.8829(3) 0.063(4) Uani 1 1 d . . . . .
C77B C 1.0364(6) 0.2045(6) 0.9198(3) 0.082(5) Uani 1 1 d . . . . .
C78B C 1.0154(7) 0.1634(6) 0.9192(4) 0.081(5) Uani 1 1 d . . . . .
C79B C 0.9715(7) 0.1483(5) 0.8832(4) 0.084(5) Uani 1 1 d . . . . .
C80B C 0.9523(6) 0.1719(5) 0.8473(3) 0.077(5) Uani 1 1 d . . . . .
C81B C 0.8687(7) 0.3691(5) 0.8940(3) 0.074(4) Uani 1 1 d . . . . .
C82B C 0.8341(5) 0.3561(4) 0.9178(3) 0.054(3) Uani 1 1 d . . . . .
C83B C 0.8586(6) 0.3523(4) 0.9614(4) 0.064(4) Uani 1 1 d . . . . .
C84B C 0.9185(7) 0.3616(5) 0.9822(4) 0.078(4) Uani 1 1 d . U . . .
C85B C 0.9586(8) 0.3704(6) 0.9601(5) 0.099(5) Uani 1 1 d . U . . .
C86B C 0.9314(8) 0.3755(6) 0.9166(5) 0.094(5) Uani 1 1 d . U . . .
C87B C 0.6063(6) 0.4866(5) 0.7525(4) 0.116(3) Uani 1 1 d G U . . .
C88B C 0.6044(6) 0.5306(5) 0.7445(4) 0.116(3) Uani 1 1 d G U . . .
C89B C 0.5580(7) 0.5559(3) 0.7512(4) 0.116(3) Uani 1 1 d G U . . .
C90B C 0.5135(6) 0.5372(5) 0.7660(4) 0.116(3) Uani 1 1 d G U . . .
C91B C 0.5154(6) 0.4932(5) 0.7740(4) 0.116(3) Uani 1 1 d G U . . .
C92B C 0.5618(7) 0.4678(3) 0.7672(4) 0.116(3) Uani 1 1 d G U . . .
C93B C 0.6187(6) 0.4305(4) 0.5485(3) 0.056(3) Uani 1 1 d . . . . .
C94B C 0.6532(7) 0.4612(5) 0.5375(4) 0.066(3) Uani 1 1 d . U . . .
C95B C 0.6269(7) 0.4865(5) 0.5000(4) 0.075(4) Uani 1 1 d . U . . .
C96B C 0.5677(7) 0.4801(5) 0.4770(4) 0.076(4) Uani 1 1 d . U . . .
C97B C 0.5302(6) 0.4518(4) 0.4867(4) 0.063(3) Uani 1 1 d . U . . .
C98B C 0.5567(7) 0.4264(4) 0.5219(3) 0.062(4) Uani 1 1 d . . . . .
C99B C 0.6923(4) 0.2331(3) 0.6549(3) 0.033(2) Uani 1 1 d . . . . .
C200 C 0.6436(4) 0.2319(3) 0.6712(3) 0.032(2) Uani 1 1 d . . . . .
C201 C 0.6530(4) 0.2222(3) 0.7124(3) 0.034(2) Uani 1 1 d . . . . .
C202 C 0.7136(5) 0.2136(3) 0.7391(3) 0.042(3) Uani 1 1 d . . . . .
C203 C 0.7634(4) 0.2157(4) 0.7245(3) 0.043(3) Uani 1 1 d . . . . .
C204 C 0.7517(4) 0.2250(4) 0.6831(3) 0.042(3) Uani 1 1 d . . . . .
C205 C 0.6880(7) 0.0649(4) 0.5123(3) 0.055(3) Uani 1 1 d . . . . .
C206 C 0.7503(6) 0.0505(4) 0.5347(3) 0.049(3) Uani 1 1 d . . . . .
C207 C 0.7607(7) 0.0077(5) 0.5457(4) 0.062(3) Uani 1 1 d . . . . .
C208 C 0.7117(8) -0.0192(4) 0.5339(4) 0.070(4) Uani 1 1 d . . . . .
C209 C 0.6532(7) -0.0084(5) 0.5138(4) 0.076(4) Uani 1 1 d . . . . .
C210 C 0.6409(7) 0.0355(5) 0.5014(4) 0.074(4) Uani 1 1 d . . . . .


_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 C2A 1.719(10) . ?
S1A C5A 1.725(11) . ?
S2A C10A 1.748(12) . ?
S2A C7A 1.774(12) . ?
S3A C15A 1.726(12) . ?
S3A C12A 1.731(11) . ?
S4A C20A 1.749(10) . ?
S4A C17A 1.753(10) . ?
S5A C22A 1.729(10) . ?
S5A C25A 1.731(11) . ?
S6A C30A 1.745(10) . ?
S6A C27A 1.755(9) . ?
S7A C32A 1.737(10) . ?
S7A C35A 1.750(9) . ?
S8A C40A 1.739(10) . ?
S8A C37A 1.752(9) . ?
S9A C42A 1.738(9) . ?
S9A C45A 1.741(10) . ?
S10A C47A 1.726(11) . ?
S10A C50A 1.762(9) . ?
F1A C52A 1.348(13) . ?
F2A C53A 1.364(14) . ?
F3A C54A 1.345(11) . ?
F4A C55A 1.322(12) . ?
F5A C56A 1.323(11) . ?
F6A C58A 1.337(17) . ?
F7A C59A 1.350(16) . ?
F8A C60A 1.350(15) . ?
F9A C61A 1.292(17) . ?
F10A C62A 1.286(16) . ?
F11A C64A 1.296(15) . ?
F12A C65A 1.386(14) . ?
F13A C66A 1.338(14) . ?
F14A C67A 1.263(14) . ?
F15A C68A 1.258(14) . ?
F16A C70A 1.348(13) . ?
F17A C71A 1.362(13) . ?
F18A C72A 1.389(14) . ?
F19A C73A 1.384(16) . ?
F20A C74A 1.364(14) . ?
F21A C76A 1.293(14) . ?
F22A C77A 1.369(16) . ?
F23A C78A 1.371(17) . ?
F24A C79A 1.42(2) . ?
F25A C80A 1.376(15) . ?
F26A C82A 1.342(11) . ?
F27A C83A 1.353(12) . ?
F28A C84A 1.343(11) . ?
F29A C85A 1.331(12) . ?
F30A C86A 1.317(12) . ?
F31A C88A 1.364(13) . ?
F32A C89A 1.377(13) . ?
F33A C90A 1.346(13) . ?
F34A C91A 1.363(16) . ?
F35A C92A 1.357(15) . ?
F36A C94A 1.341(15) . ?
F37A C95A 1.357(15) . ?
F38A C96A 1.341(15) . ?
F39A C97A 1.369(17) . ?
F40A C98A 1.313(16) . ?
F41A C100 1.355(11) . ?
F42A C101 1.351(12) . ?
F43A C102 1.346(10) . ?
F44A C103 1.329(11) . ?
F45A C104 1.338(11) . ?
F46A C106 1.331(13) . ?
F47A C107 1.355(13) . ?
F48A C108 1.396(15) . ?
F49A C109 1.348(13) . ?
F50A C110 1.339(13) . ?
C1A C50A 1.374(14) . ?
C1A C2A 1.452(15) . ?
C1A C51A 1.490(12) . ?
C2A C3A 1.381(14) . ?
C3A C4A 1.373(16) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(13) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.451(16) . ?
C6A C7A 1.373(15) . ?
C6A C57A 1.485(14) . ?
C7A C8A 1.418(17) . ?
C8A C9A 1.334(15) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.421(18) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.398(15) . ?
C11A C12A 1.415(16) . ?
C11A C63A 1.504(13) . ?
C12A C13A 1.385(17) . ?
C13A C14A 1.424(18) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.401(15) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.443(15) . ?
C16A C17A 1.365(13) . ?
C16A C69A 1.493(15) . ?
C17A C18A 1.437(14) . ?
C18A C19A 1.345(14) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.444(14) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.386(13) . ?
C21A C22A 1.443(14) . ?
C21A C75A 1.512(13) . ?
C22A C23A 1.374(16) . ?
C23A C24A 1.403(16) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.361(14) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.430(14) . ?
C26A C27A 1.367(14) . ?
C26A C81A 1.518(12) . ?
C27A C28A 1.408(14) . ?
C28A C29A 1.364(14) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.443(12) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.377(14) . ?
C31A C32A 1.428(13) . ?
C31A C87A 1.498(14) . ?
C32A C33A 1.392(14) . ?
C33A C34A 1.368(14) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.365(15) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.456(13) . ?
C36A C37A 1.374(14) . ?
C36A C93A 1.480(14) . ?
C37A C38A 1.442(13) . ?
C38A C39A 1.333(14) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.434(12) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.370(13) . ?
C41A C42A 1.465(13) . ?
C41A C99A 1.513(12) . ?
C42A C43A 1.394(13) . ?
C43A C44A 1.388(13) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.385(13) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.452(12) . ?
C46A C47A 1.375(13) . ?
C46A C105 1.515(14) . ?
C47A C48A 1.446(13) . ?
C48A C49A 1.366(14) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.402(14) . ?
C49A H49A 0.9500 . ?
C51A C52A 1.353(15) . ?
C51A C56A 1.395(14) . ?
C52A C53A 1.403(15) . ?
C53A C54A 1.338(17) . ?
C54A C55A 1.387(16) . ?
C55A C56A 1.382(13) . ?
C57A C58A 1.3900 . ?
C57A C62A 1.3900 . ?
C58A C59A 1.3900 . ?
C59A C60A 1.3900 . ?
C60A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C64A C65A 1.3900 . ?
C65A C66A 1.3900 . ?
C66A C67A 1.3900 . ?
C67A C68A 1.3900 . ?
C69A C74A 1.366(16) . ?
C69A C70A 1.392(15) . ?
C70A C71A 1.368(16) . ?
C71A C72A 1.327(18) . ?
C72A C73A 1.340(18) . ?
C73A C74A 1.350(18) . ?
C75A C80A 1.341(18) . ?
C75A C76A 1.411(16) . ?
C76A C77A 1.381(18) . ?
C77A C78A 1.26(2) . ?
C78A C79A 1.36(2) . ?
C79A C80A 1.36(2) . ?
C81A C82A 1.347(15) . ?
C81A C86A 1.403(14) . ?
C82A C83A 1.376(13) . ?
C83A C84A 1.351(15) . ?
C84A C85A 1.384(16) . ?
C85A C86A 1.380(14) . ?
C87A C92A 1.363(17) . ?
C87A C88A 1.376(15) . ?
C88A C89A 1.357(15) . ?
C89A C90A 1.349(17) . ?
C90A C91A 1.356(19) . ?
C91A C92A 1.325(19) . ?
C93A C94A 1.369(17) . ?
C93A C98A 1.427(16) . ?
C94A C95A 1.385(18) . ?
C95A C96A 1.38(2) . ?
C96A C97A 1.30(3) . ?
C97A C98A 1.346(18) . ?
C100 C99A 1.372(13) . ?
C100 C101 1.384(13) . ?
C99A C104 1.387(13) . ?
C101 C102 1.358(14) . ?
C102 C103 1.382(14) . ?
C103 C104 1.372(13) . ?
C105 C106 1.383(15) . ?
C105 C110 1.388(15) . ?
C106 C107 1.374(17) . ?
C107 C108 1.304(17) . ?
C108 C109 1.372(18) . ?
C109 C110 1.394(17) . ?
S1B C5B 1.726(11) . ?
S1B C2B 1.737(10) . ?
S2B C10B 1.751(11) . ?
S2B C7B 1.753(12) . ?
S3B C15B 1.723(13) . ?
S3B C12B 1.743(10) . ?
S4B C17B 1.732(14) . ?
S4B C20B 1.764(12) . ?
S5B C22B 1.707(13) . ?
S5B C25B 1.749(13) . ?
S6B C30B 1.762(17) . ?
S6B C27B 1.775(12) . ?
S7B C32B 1.703(16) . ?
S7B C35B 1.741(11) . ?
S8B C37B 1.748(10) . ?
S8B C40B 1.769(9) . ?
S9B C42B 1.743(9) . ?
S9B C45B 1.749(11) . ?
S10B C50B 1.753(9) . ?
S10B C47B 1.758(11) . ?
F1B C52B 1.378(13) . ?
F2B C53B 1.365(14) . ?
F3B C54B 1.351(11) . ?
F4B C55B 1.326(13) . ?
F5B C56B 1.329(13) . ?
F6B C58B 1.276(16) . ?
F7B C59B 1.310(14) . ?
F8B C60B 1.348(13) . ?
F9B C61B 1.335(16) . ?
F10B C62B 1.352(14) . ?
F11B C64B 1.381(15) . ?
F12B C65B 1.337(14) . ?
F13B C66B 1.355(14) . ?
F14B C67B 1.340(14) . ?
F15B C68B 1.323(13) . ?
F16B C70B 1.380(17) . ?
F17B C71B 1.371(17) . ?
F18B C72B 1.341(14) . ?
F19B C73B 1.319(16) . ?
F20B C74B 1.379(16) . ?
F21B C76B 1.304(15) . ?
F22B C77B 1.350(14) . ?
F23B C78B 1.342(14) . ?
F24B C79B 1.353(16) . ?
F25B C80B 1.330(13) . ?
F26B C82B 1.298(12) . ?
F27B C83B 1.340(14) . ?
F28B C84B 1.348(15) . ?
F29B C85B 1.411(19) . ?
F30B C86B 1.391(18) . ?
F31B C88B 1.357(16) . ?
F32B C89B 1.357(16) . ?
F33B C90B 1.320(15) . ?
F34B C91B 1.336(16) . ?
F35B C92B 1.332(16) . ?
F36B C94B 1.293(15) . ?
F37B C95B 1.314(17) . ?
F38B C96B 1.404(15) . ?
F39B C97B 1.347(14) . ?
F40B C98B 1.328(16) . ?
F41B C200 1.341(10) . ?
F42B C201 1.337(11) . ?
F43B C202 1.352(10) . ?
F44B C203 1.332(10) . ?
F45B C204 1.354(11) . ?
F46B C206 1.285(13) . ?
F47B C207 1.336(14) . ?
F48B C208 1.406(14) . ?
F49B C209 1.343(15) . ?
F50B C210 1.319(15) . ?
C1B C50B 1.372(14) . ?
C1B C2B 1.437(15) . ?
C1B C51B 1.472(12) . ?
C2B C3B 1.382(14) . ?
C3B C4B 1.379(15) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.410(13) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.424(16) . ?
C6B C7B 1.386(14) . ?
C6B C57B 1.487(14) . ?
C7B C8B 1.416(17) . ?
C8B C9B 1.362(15) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.429(18) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.392(15) . ?
C11B C12B 1.419(18) . ?
C11B C63B 1.503(16) . ?
C12B C13B 1.396(17) . ?
C13B C14B 1.389(17) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.404(14) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.435(17) . ?
C16B C17B 1.382(15) . ?
C16B C69B 1.437(19) . ?
C17B C18B 1.450(16) . ?
C18B C19B 1.310(16) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.45(2) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.383(18) . ?
C21B C22B 1.424(19) . ?
C21B C75B 1.498(16) . ?
C22B C23B 1.435(18) . ?
C23B C24B 1.366(19) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.392(16) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.411(17) . ?
C26B C27B 1.323(17) . ?
C26B C81B 1.502(15) . ?
C27B C28B 1.448(19) . ?
C28B C29B 1.35(2) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.51(2) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.39(2) . ?
C31B C32B 1.47(2) . ?
C31B C87B 1.559(18) . ?
C32B C33B 1.36(2) . ?
C33B C34B 1.45(2) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.344(19) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.431(14) . ?
C36B C37B 1.379(15) . ?
C36B C93B 1.507(14) . ?
C37B C38B 1.431(13) . ?
C38B C39B 1.333(14) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.455(12) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.360(13) . ?
C41B C42B 1.445(13) . ?
C41B C99B 1.498(12) . ?
C42B C43B 1.382(14) . ?
C43B C44B 1.369(14) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.375(13) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.440(14) . ?
C46B C47B 1.370(13) . ?
C46B C205 1.511(15) . ?
C47B C48B 1.413(14) . ?
C48B C49B 1.348(14) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.442(15) . ?
C49B H49B 0.9500 . ?
C51B C52B 1.388(15) . ?
C51B C56B 1.399(15) . ?
C52B C53B 1.353(14) . ?
C53B C54B 1.368(18) . ?
C54B C55B 1.369(18) . ?
C55B C56B 1.393(14) . ?
C57B C58B 1.3900 . ?
C57B C62B 1.3900 . ?
C58B C59B 1.3900 . ?
C59B C60B 1.3900 . ?
C60B C61B 1.3900 . ?
C61B C62B 1.3900 . ?
C63B C64B 1.356(17) . ?
C63B C68B 1.405(17) . ?
C64B C65B 1.354(18) . ?
C65B C66B 1.37(2) . ?
C66B C67B 1.372(18) . ?
C67B C68B 1.349(16) . ?
C69B C74B 1.325(19) . ?
C69B C70B 1.416(19) . ?
C70B C71B 1.30(2) . ?
C71B C72B 1.38(2) . ?
C72B C73B 1.347(19) . ?
C73B C74B 1.36(2) . ?
C75B C76B 1.402(16) . ?
C75B C80B 1.41(2) . ?
C76B C77B 1.429(17) . ?
C77B C78B 1.36(2) . ?
C78B C79B 1.367(18) . ?
C79B C80B 1.355(17) . ?
C81B C82B 1.356(16) . ?
C81B C86B 1.38(2) . ?
C82B C83B 1.392(15) . ?
C83B C84B 1.335(18) . ?
C84B C85B 1.38(2) . ?
C85B C86B 1.39(2) . ?
C87B C88B 1.3900 . ?
C87B C92B 1.3900 . ?
C88B C89B 1.3900 . ?
C89B C90B 1.3900 . ?
C90B C91B 1.3900 . ?
C91B C92B 1.3900 . ?
C93B C94B 1.359(18) . ?
C93B C98B 1.396(18) . ?
C94B C95B 1.437(19) . ?
C95B C96B 1.320(19) . ?
C96B C97B 1.336(19) . ?
C97B C98B 1.382(16) . ?
C99B C204 1.387(13) . ?
C99B C200 1.388(13) . ?
C200 C201 1.365(12) . ?
C201 C202 1.391(14) . ?
C202 C203 1.375(14) . ?
C203 C204 1.361(13) . ?
C205 C210 1.359(18) . ?
C205 C206 1.429(17) . ?
C206 C207 1.379(17) . ?
C207 C208 1.337(19) . ?
C208 C209 1.316(19) . ?
C209 C210 1.421(19) . ?

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
C2A S1A C5A 92.1(5) . . ?
C10A S2A C7A 92.4(6) . . ?
C15A S3A C12A 93.7(5) . . ?
C20A S4A C17A 92.9(5) . . ?
C22A S5A C25A 93.6(5) . . ?
C30A S6A C27A 93.4(5) . . ?
C32A S7A C35A 92.4(5) . . ?
C40A S8A C37A 92.4(4) . . ?
C42A S9A C45A 92.8(4) . . ?
C47A S10A C50A 92.6(5) . . ?
C50A C1A C2A 127.0(9) . . ?
C50A C1A C51A 118.7(10) . . ?
C2A C1A C51A 114.2(8) . . ?
C3A C2A C1A 126.8(9) . . ?
C3A C2A S1A 110.7(8) . . ?
C1A C2A S1A 122.5(7) . . ?
C4A C3A C2A 113.4(9) . . ?
C4A C3A H3A 123.3 . . ?
C2A C3A H3A 123.3 . . ?
C3A C4A C5A 113.7(10) . . ?
C3A C4A H4A 123.2 . . ?
C5A C4A H4A 123.2 . . ?
C4A C5A C6A 126.4(10) . . ?
C4A C5A S1A 110.1(8) . . ?
C6A C5A S1A 123.5(8) . . ?
C7A C6A C5A 127.2(11) . . ?
C7A C6A C57A 117.0(11) . . ?
C5A C6A C57A 115.7(10) . . ?
C6A C7A C8A 127.3(12) . . ?
C6A C7A S2A 123.7(10) . . ?
C8A C7A S2A 109.0(9) . . ?
C9A C8A C7A 113.7(12) . . ?
C9A C8A H8A 123.1 . . ?
C7A C8A H8A 123.1 . . ?
C8A C9A C10A 116.4(11) . . ?
C8A C9A H9A 121.8 . . ?
C10A C9A H9A 121.8 . . ?
C11A C10A C9A 127.6(11) . . ?
C11A C10A S2A 124.3(10) . . ?
C9A C10A S2A 108.1(8) . . ?
C10A C11A C12A 126.8(11) . . ?
C10A C11A C63A 114.1(10) . . ?
C12A C11A C63A 119.1(9) . . ?
C13A C12A C11A 131.6(10) . . ?
C13A C12A S3A 110.3(9) . . ?
C11A C12A S3A 118.1(8) . . ?
C12A C13A C14A 113.0(11) . . ?
C12A C13A H13A 123.5 . . ?
C14A C13A H13A 123.5 . . ?
C15A C14A C13A 113.4(12) . . ?
C15A C14A H14A 123.3 . . ?
C13A C14A H14A 123.3 . . ?
C14A C15A C16A 127.5(11) . . ?
C14A C15A S3A 109.6(9) . . ?
C16A C15A S3A 122.9(8) . . ?
C17A C16A C15A 124.9(10) . . ?
C17A C16A C69A 118.3(9) . . ?
C15A C16A C69A 116.8(8) . . ?
C16A C17A C18A 127.8(10) . . ?
C16A C17A S4A 123.0(8) . . ?
C18A C17A S4A 108.9(7) . . ?
C19A C18A C17A 114.6(10) . . ?
C19A C18A H18A 122.7 . . ?
C17A C18A H18A 122.7 . . ?
C18A C19A C20A 114.3(9) . . ?
C18A C19A H19A 122.8 . . ?
C20A C19A H19A 122.8 . . ?
C21A C20A C19A 128.5(9) . . ?
C21A C20A S4A 122.6(8) . . ?
C19A C20A S4A 108.8(7) . . ?
C20A C21A C22A 125.0(9) . . ?
C20A C21A C75A 117.1(9) . . ?
C22A C21A C75A 117.9(8) . . ?
C23A C22A C21A 130.5(10) . . ?
C23A C22A S5A 109.0(8) . . ?
C21A C22A S5A 120.5(7) . . ?
C22A C23A C24A 113.8(10) . . ?
C22A C23A H23A 123.1 . . ?
C24A C23A H23A 123.1 . . ?
C25A C24A C23A 114.6(11) . . ?
C25A C24A H24A 122.7 . . ?
C23A C24A H24A 122.7 . . ?
C24A C25A C26A 129.1(10) . . ?
C24A C25A S5A 109.0(9) . . ?
C26A C25A S5A 121.7(7) . . ?
C27A C26A C25A 125.0(8) . . ?
C27A C26A C81A 118.1(8) . . ?
C25A C26A C81A 116.8(8) . . ?
C26A C27A C28A 127.1(8) . . ?
C26A C27A S6A 123.8(7) . . ?
C28A C27A S6A 109.1(7) . . ?
C29A C28A C27A 114.9(8) . . ?
C29A C28A H28A 122.5 . . ?
C27A C28A H28A 122.5 . . ?
C28A C29A C30A 114.1(9) . . ?
C28A C29A H29A 122.9 . . ?
C30A C29A H29A 122.9 . . ?
C31A C30A C29A 125.8(9) . . ?
C31A C30A S6A 125.8(7) . . ?
C29A C30A S6A 108.4(7) . . ?
C30A C31A C32A 128.6(10) . . ?
C30A C31A C87A 115.8(8) . . ?
C32A C31A C87A 115.6(9) . . ?
C33A C32A C31A 125.4(10) . . ?
C33A C32A S7A 109.3(7) . . ?
C31A C32A S7A 125.4(8) . . ?
C34A C33A C32A 113.8(10) . . ?
C34A C33A H33A 123.1 . . ?
C32A C33A H33A 123.1 . . ?
C35A C34A C33A 115.5(9) . . ?
C35A C34A H34A 122.2 . . ?
C33A C34A H34A 122.2 . . ?
C34A C35A C36A 127.5(9) . . ?
C34A C35A S7A 109.0(7) . . ?
C36A C35A S7A 123.5(8) . . ?
C37A C36A C35A 128.5(9) . . ?
C37A C36A C93A 117.6(8) . . ?
C35A C36A C93A 113.8(9) . . ?
C36A C37A C38A 126.6(8) . . ?
C36A C37A S8A 124.8(7) . . ?
C38A C37A S8A 108.6(7) . . ?
C39A C38A C37A 115.3(8) . . ?
C39A C38A H38A 122.3 . . ?
C37A C38A H38A 122.3 . . ?
C38A C39A C40A 113.4(8) . . ?
C38A C39A H39A 123.3 . . ?
C40A C39A H39A 123.3 . . ?
C41A C40A C39A 129.3(9) . . ?
C41A C40A S8A 120.3(7) . . ?
C39A C40A S8A 110.3(7) . . ?
C40A C41A C42A 129.5(8) . . ?
C40A C41A C99A 118.9(8) . . ?
C42A C41A C99A 111.5(8) . . ?
C43A C42A C41A 125.3(8) . . ?
C43A C42A S9A 109.4(7) . . ?
C41A C42A S9A 125.2(7) . . ?
C44A C43A C42A 114.1(8) . . ?
C44A C43A H43A 123.0 . . ?
C42A C43A H43A 123.0 . . ?
C45A C44A C43A 114.0(9) . . ?
C45A C44A H44A 123.0 . . ?
C43A C44A H44A 123.0 . . ?
C44A C45A C46A 125.5(9) . . ?
C44A C45A S9A 109.7(7) . . ?
C46A C45A S9A 124.7(7) . . ?
C47A C46A C45A 126.4(9) . . ?
C47A C46A C105 119.7(8) . . ?
C45A C46A C105 114.0(7) . . ?
C46A C47A C48A 125.0(10) . . ?
C46A C47A S10A 125.4(7) . . ?
C48A C47A S10A 109.6(7) . . ?
C49A C48A C47A 113.6(10) . . ?
C49A C48A H48A 123.2 . . ?
C47A C48A H48A 123.2 . . ?
C48A C49A C50A 114.3(9) . . ?
C48A C49A H49A 122.9 . . ?
C50A C49A H49A 122.9 . . ?
C1A C50A C49A 126.7(9) . . ?
C1A C50A S10A 123.3(8) . . ?
C49A C50A S10A 109.9(7) . . ?
C52A C51A C56A 116.4(9) . . ?
C52A C51A C1A 121.5(10) . . ?
C56A C51A C1A 121.8(9) . . ?
F1A C52A C51A 120.6(9) . . ?
F1A C52A C53A 117.6(10) . . ?
C51A C52A C53A 121.7(12) . . ?
C54A C53A F2A 120.3(10) . . ?
C54A C53A C52A 120.8(11) . . ?
F2A C53A C52A 118.9(12) . . ?
C53A C54A F3A 120.4(11) . . ?
C53A C54A C55A 119.8(10) . . ?
F3A C54A C55A 119.9(11) . . ?
F4A C55A C56A 121.4(10) . . ?
F4A C55A C54A 120.0(9) . . ?
C56A C55A C54A 118.5(10) . . ?
C58A C57A C62A 120.0 . . ?
C58A C57A C6A 118.6(11) . . ?
C62A C57A C6A 121.4(11) . . ?
F6A C58A C57A 120.7(11) . . ?
F6A C58A C59A 118.3(10) . . ?
C57A C58A C59A 120.0 . . ?
F7A C59A C58A 119.6(10) . . ?
F7A C59A C60A 117.6(10) . . ?
C58A C59A C60A 120.0 . . ?
F8A C60A C59A 125.4(11) . . ?
F8A C60A C61A 114.5(11) . . ?
C59A C60A C61A 120.0 . . ?
F9A C61A C62A 120.9(11) . . ?
F9A C61A C60A 118.6(11) . . ?
C62A C61A C60A 120.0 . . ?
F10A C62A C61A 120.6(11) . . ?
F10A C62A C57A 118.9(11) . . ?
C61A C62A C57A 120.0 . . ?
F5A C56A C55A 117.2(9) . . ?
F5A C56A C51A 120.1(8) . . ?
C55A C56A C51A 122.7(9) . . ?
C64A C63A C68A 120.0 . . ?
C64A C63A C11A 118.9(9) . . ?
C68A C63A C11A 120.9(9) . . ?
F11A C64A C63A 121.9(10) . . ?
F11A C64A C65A 118.1(10) . . ?
C63A C64A C65A 120.0 . . ?
F12A C65A C66A 122.1(9) . . ?
F12A C65A C64A 117.9(9) . . ?
C66A C65A C64A 120.0 . . ?
F13A C66A C67A 126.0(10) . . ?
F13A C66A C65A 113.9(10) . . ?
C67A C66A C65A 120.0 . . ?
F14A C67A C66A 110.9(10) . . ?
F14A C67A C68A 129.0(10) . . ?
C66A C67A C68A 120.0 . . ?
F15A C68A C67A 120.3(10) . . ?
F15A C68A C63A 119.7(10) . . ?
C67A C68A C63A 120.0 . . ?
C74A C69A C70A 113.6(10) . . ?
C74A C69A C16A 124.0(10) . . ?
C70A C69A C16A 122.4(10) . . ?
F16A C70A C71A 117.8(11) . . ?
F16A C70A C69A 119.3(10) . . ?
C71A C70A C69A 122.9(11) . . ?
C72A C71A F17A 120.4(11) . . ?
C72A C71A C70A 119.6(11) . . ?
F17A C71A C70A 120.1(12) . . ?
C71A C72A C73A 120.2(12) . . ?
C71A C72A F18A 119.9(12) . . ?
C73A C72A F18A 119.8(13) . . ?
C72A C73A C74A 120.0(13) . . ?
C72A C73A F19A 119.5(13) . . ?
C74A C73A F19A 120.5(12) . . ?
C73A C74A F20A 118.2(12) . . ?
C73A C74A C69A 123.7(12) . . ?
F20A C74A C69A 117.9(11) . . ?
C80A C75A C76A 118.4(10) . . ?
C80A C75A C21A 122.4(10) . . ?
C76A C75A C21A 119.2(11) . . ?
F21A C76A C77A 119.5(11) . . ?
F21A C76A C75A 121.9(10) . . ?
C77A C76A C75A 118.6(13) . . ?
C78A C77A F22A 120.6(14) . . ?
C78A C77A C76A 121.9(15) . . ?
F22A C77A C76A 117.4(14) . . ?
C77A C78A C79A 120.1(16) . . ?
C77A C78A F23A 121.4(15) . . ?
C79A C78A F23A 118.3(17) . . ?
C78A C79A C80A 121.5(18) . . ?
C78A C79A F24A 122.3(16) . . ?
C80A C79A F24A 115.5(15) . . ?
C75A C80A C79A 119.0(14) . . ?
C75A C80A F25A 120.1(10) . . ?
C79A C80A F25A 120.6(14) . . ?
C82A C81A C86A 116.5(9) . . ?
C82A C81A C26A 122.4(9) . . ?
C86A C81A C26A 121.1(9) . . ?
F26A C82A C81A 120.2(9) . . ?
F26A C82A C83A 116.0(10) . . ?
C81A C82A C83A 123.6(9) . . ?
C84A C83A F27A 119.1(9) . . ?
C84A C83A C82A 119.6(10) . . ?
F27A C83A C82A 121.3(9) . . ?
F28A C84A C83A 120.7(10) . . ?
F28A C84A C85A 119.7(9) . . ?
C83A C84A C85A 119.5(9) . . ?
F29A C85A C86A 120.7(10) . . ?
F29A C85A C84A 119.4(9) . . ?
C86A C85A C84A 119.8(9) . . ?
F30A C86A C85A 118.6(9) . . ?
F30A C86A C81A 120.4(9) . . ?
C85A C86A C81A 120.9(10) . . ?
C92A C87A C88A 114.5(10) . . ?
C92A C87A C31A 125.6(11) . . ?
C88A C87A C31A 119.9(10) . . ?
C89A C88A F31A 117.7(11) . . ?
C89A C88A C87A 122.3(11) . . ?
F31A C88A C87A 119.9(10) . . ?
C90A C89A C88A 120.5(11) . . ?
C90A C89A F32A 119.5(11) . . ?
C88A C89A F32A 120.0(11) . . ?
F33A C90A C89A 120.3(13) . . ?
F33A C90A C91A 121.5(13) . . ?
C89A C90A C91A 118.0(11) . . ?
C92A C91A C90A 120.8(13) . . ?
C92A C91A F34A 120.6(14) . . ?
C90A C91A F34A 118.6(13) . . ?
C91A C92A F35A 119.3(13) . . ?
C91A C92A C87A 123.7(13) . . ?
F35A C92A C87A 116.8(11) . . ?
C94A C93A C98A 113.8(10) . . ?
C94A C93A C36A 122.6(10) . . ?
C98A C93A C36A 123.6(11) . . ?
F36A C94A C93A 118.8(10) . . ?
F36A C94A C95A 118.6(14) . . ?
C93A C94A C95A 122.6(13) . . ?
F37A C95A C96A 121.0(15) . . ?
F37A C95A C94A 118.7(16) . . ?
C96A C95A C94A 120.3(14) . . ?
C97A C96A F38A 126(2) . . ?
C97A C96A C95A 117.9(12) . . ?
F38A C96A C95A 116(2) . . ?
C96A C97A C98A 123.7(16) . . ?
C96A C97A F39A 116.2(15) . . ?
C98A C97A F39A 120.0(18) . . ?
F40A C98A C97A 120.2(14) . . ?
F40A C98A C93A 118.2(10) . . ?
C97A C98A C93A 121.6(15) . . ?
F41A C100 C99A 121.0(8) . . ?
F41A C100 C101 117.7(9) . . ?
C99A C100 C101 121.3(9) . . ?
C100 C99A C104 117.3(8) . . ?
C100 C99A C41A 121.7(8) . . ?
C104 C99A C41A 120.9(9) . . ?
F42A C101 C102 120.5(8) . . ?
F42A C101 C100 119.4(9) . . ?
C102 C101 C100 120.0(10) . . ?
F43A C102 C101 120.5(9) . . ?
F43A C102 C103 119.1(9) . . ?
C101 C102 C103 120.4(8) . . ?
F44A C103 C104 121.1(10) . . ?
F44A C103 C102 120.2(8) . . ?
C104 C103 C102 118.7(9) . . ?
F45A C104 C103 119.1(9) . . ?
F45A C104 C99A 118.6(8) . . ?
C103 C104 C99A 122.2(10) . . ?
C106 C105 C110 116.9(10) . . ?
C106 C105 C46A 121.4(9) . . ?
C110 C105 C46A 121.7(10) . . ?
F46A C106 C107 118.9(10) . . ?
F46A C106 C105 119.1(10) . . ?
C107 C106 C105 122.0(11) . . ?
C108 C107 F47A 121.8(13) . . ?
C108 C107 C106 119.1(12) . . ?
F47A C107 C106 119.1(11) . . ?
C107 C108 C109 123.6(13) . . ?
C107 C108 F48A 120.4(13) . . ?
C109 C108 F48A 116.1(12) . . ?
F49A C109 C108 123.1(12) . . ?
F49A C109 C110 119.4(12) . . ?
C108 C109 C110 117.4(12) . . ?
F50A C110 C105 120.7(10) . . ?
F50A C110 C109 118.3(10) . . ?
C105 C110 C109 121.0(11) . . ?
C5B S1B C2B 93.0(5) . . ?
C10B S2B C7B 92.3(6) . . ?
C15B S3B C12B 92.9(6) . . ?
C17B S4B C20B 92.2(7) . . ?
C22B S5B C25B 93.8(7) . . ?
C30B S6B C27B 94.1(7) . . ?
C32B S7B C35B 93.0(6) . . ?
C37B S8B C40B 92.9(5) . . ?
C42B S9B C45B 92.2(5) . . ?
C50B S10B C47B 93.1(5) . . ?
C50B C1B C2B 125.4(9) . . ?
C50B C1B C51B 117.9(10) . . ?
C2B C1B C51B 116.7(9) . . ?
C3B C2B C1B 127.4(9) . . ?
C3B C2B S1B 109.6(8) . . ?
C1B C2B S1B 122.9(7) . . ?
C4B C3B C2B 114.5(9) . . ?
C4B C3B H3B 122.8 . . ?
C2B C3B H3B 122.8 . . ?
C3B C4B C5B 113.5(9) . . ?
C3B C4B H4B 123.3 . . ?
C5B C4B H4B 123.3 . . ?
C4B C5B C6B 125.8(10) . . ?
C4B C5B S1B 109.3(8) . . ?
C6B C5B S1B 124.9(7) . . ?
C7B C6B C5B 126.8(11) . . ?
C7B C6B C57B 117.5(11) . . ?
C5B C6B C57B 115.5(9) . . ?
C6B C7B C8B 126.0(11) . . ?
C6B C7B S2B 124.1(10) . . ?
C8B C7B S2B 109.8(8) . . ?
C9B C8B C7B 114.4(13) . . ?
C9B C8B H8B 122.8 . . ?
C7B C8B H8B 122.8 . . ?
C8B C9B C10B 113.9(12) . . ?
C8B C9B H9B 123.0 . . ?
C10B C9B H9B 123.0 . . ?
C11B C10B C9B 126.0(11) . . ?
C11B C10B S2B 124.5(11) . . ?
C9B C10B S2B 109.5(8) . . ?
C10B C11B C12B 125.2(11) . . ?
C10B C11B C63B 117.1(12) . . ?
C12B C11B C63B 117.6(10) . . ?
C13B C12B C11B 133.6(10) . . ?
C13B C12B S3B 108.9(10) . . ?
C11B C12B S3B 117.3(8) . . ?
C14B C13B C12B 115.1(10) . . ?
C14B C13B H13B 122.5 . . ?
C12B C13B H13B 122.5 . . ?
C13B C14B C15B 112.2(12) . . ?
C13B C14B H14B 123.9 . . ?
C15B C14B H14B 123.9 . . ?
C14B C15B C16B 126.6(12) . . ?
C14B C15B S3B 110.8(9) . . ?
C16B C15B S3B 122.5(8) . . ?
C17B C16B C15B 125.6(13) . . ?
C17B C16B C69B 118.1(12) . . ?
C15B C16B C69B 116.0(10) . . ?
C16B C17B C18B 124.9(13) . . ?
C16B C17B S4B 124.8(10) . . ?
C18B C17B S4B 109.7(9) . . ?
C19B C18B C17B 113.9(14) . . ?
C19B C18B H18B 123.0 . . ?
C17B C18B H18B 123.0 . . ?
C18B C19B C20B 115.2(12) . . ?
C18B C19B H19B 122.4 . . ?
C20B C19B H19B 122.4 . . ?
C21B C20B C19B 129.6(12) . . ?
C21B C20B S4B 122.4(13) . . ?
C19B C20B S4B 107.9(9) . . ?
C20B C21B C22B 126.6(12) . . ?
C20B C21B C75B 116.5(15) . . ?
C22B C21B C75B 116.9(12) . . ?
C21B C22B C23B 130.9(12) . . ?
C21B C22B S5B 120.8(9) . . ?
C23B C22B S5B 108.2(12) . . ?
C24B C23B C22B 115.0(13) . . ?
C24B C23B H23B 122.5 . . ?
C22B C23B H23B 122.5 . . ?
C23B C24B C25B 113.3(13) . . ?
C23B C24B H24B 123.4 . . ?
C25B C24B H24B 123.4 . . ?
C24B C25B C26B 129.1(12) . . ?
C24B C25B S5B 109.6(10) . . ?
C26B C25B S5B 121.2(9) . . ?
C27B C26B C25B 125.1(11) . . ?
C27B C26B C81B 119.9(12) . . ?
C25B C26B C81B 115.0(12) . . ?
C26B C27B C28B 130.4(12) . . ?
C26B C27B S6B 122.7(10) . . ?
C28B C27B S6B 106.9(10) . . ?
C29B C28B C27B 118.7(14) . . ?
C29B C28B H28B 120.7 . . ?
C27B C28B H28B 120.7 . . ?
C28B C29B C30B 110.7(15) . . ?
C28B C29B H29B 124.6 . . ?
C30B C29B H29B 124.6 . . ?
C31B C30B C29B 121.7(15) . . ?
C31B C30B S6B 128.9(12) . . ?
C29B C30B S6B 109.2(11) . . ?
C30B C31B C32B 121.8(15) . . ?
C30B C31B C87B 120.0(13) . . ?
C32B C31B C87B 118.2(13) . . ?
C33B C32B C31B 120.7(15) . . ?
C33B C32B S7B 112.1(13) . . ?
C31B C32B S7B 127.1(12) . . ?
C32B C33B C34B 110.8(17) . . ?
C32B C33B H33B 124.6 . . ?
C34B C33B H33B 124.6 . . ?
C35B C34B C33B 114.7(15) . . ?
C35B C34B H34B 122.7 . . ?
C33B C34B H34B 122.7 . . ?
C34B C35B C36B 125.1(11) . . ?
C34B C35B S7B 109.0(9) . . ?
C36B C35B S7B 125.8(9) . . ?
C37B C36B C35B 127.1(10) . . ?
C37B C36B C93B 117.8(9) . . ?
C35B C36B C93B 114.9(10) . . ?
C36B C37B C38B 125.4(9) . . ?
C36B C37B S8B 125.2(7) . . ?
C38B C37B S8B 109.3(8) . . ?
C39B C38B C37B 115.3(9) . . ?
C39B C38B H38B 122.3 . . ?
C37B C38B H38B 122.3 . . ?
C38B C39B C40B 114.5(9) . . ?
C38B C39B H39B 122.8 . . ?
C40B C39B H39B 122.8 . . ?
C41B C40B C39B 131.7(9) . . ?
C41B C40B S8B 120.2(7) . . ?
C39B C40B S8B 108.1(7) . . ?
C40B C41B C42B 129.5(8) . . ?
C40B C41B C99B 118.3(8) . . ?
C42B C41B C99B 112.2(8) . . ?
C43B C42B C41B 126.5(8) . . ?
C43B C42B S9B 109.1(7) . . ?
C41B C42B S9B 124.4(7) . . ?
C44B C43B C42B 114.8(9) . . ?
C44B C43B H43B 122.6 . . ?
C42B C43B H43B 122.6 . . ?
C43B C44B C45B 114.4(10) . . ?
C43B C44B H44B 122.8 . . ?
C45B C44B H44B 122.8 . . ?
C44B C45B C46B 126.9(10) . . ?
C44B C45B S9B 109.5(8) . . ?
C46B C45B S9B 123.7(8) . . ?
C47B C46B C45B 129.4(10) . . ?
C47B C46B C205 116.7(9) . . ?
C45B C46B C205 113.9(8) . . ?
C46B C47B C48B 128.1(11) . . ?
C46B C47B S10B 122.6(8) . . ?
C48B C47B S10B 109.2(8) . . ?
C49B C48B C47B 114.6(10) . . ?
C49B C48B H48B 122.7 . . ?
C47B C48B H48B 122.7 . . ?
C48B C49B C50B 115.1(9) . . ?
C48B C49B H49B 122.4 . . ?
C50B C49B H49B 122.4 . . ?
C1B C50B C49B 127.2(9) . . ?
C1B C50B S10B 124.8(9) . . ?
C49B C50B S10B 107.9(7) . . ?
C52B C51B C56B 115.2(9) . . ?
C52B C51B C1B 122.5(10) . . ?
C56B C51B C1B 122.0(10) . . ?
C53B C52B F1B 117.1(11) . . ?
C53B C52B C51B 123.9(11) . . ?
F1B C52B C51B 119.0(9) . . ?
C52B C53B F2B 120.4(12) . . ?
C52B C53B C54B 119.6(12) . . ?
F2B C53B C54B 119.8(10) . . ?
F3B C54B C53B 119.5(12) . . ?
F3B C54B C55B 120.7(12) . . ?
C53B C54B C55B 119.8(10) . . ?
F4B C55B C54B 120.9(9) . . ?
F4B C55B C56B 119.4(12) . . ?
C54B C55B C56B 119.8(11) . . ?
F5B C56B C55B 118.5(11) . . ?
F5B C56B C51B 119.9(9) . . ?
C55B C56B C51B 121.6(11) . . ?
C58B C57B C62B 120.0 . . ?
C58B C57B C6B 120.1(10) . . ?
C62B C57B C6B 119.9(10) . . ?
F6B C58B C57B 122.5(10) . . ?
F6B C58B C59B 117.5(10) . . ?
C57B C58B C59B 120.0 . . ?
F7B C59B C60B 118.3(10) . . ?
F7B C59B C58B 121.6(10) . . ?
C60B C59B C58B 120.0 . . ?
F8B C60B C59B 120.4(10) . . ?
F8B C60B C61B 119.6(10) . . ?
C59B C60B C61B 120.0 . . ?
F9B C61B C62B 119.9(10) . . ?
F9B C61B C60B 119.9(10) . . ?
C62B C61B C60B 120.0 . . ?
F10B C62B C61B 119.6(10) . . ?
F10B C62B C57B 120.4(10) . . ?
C61B C62B C57B 120.0 . . ?
C64B C63B C68B 116.3(11) . . ?
C64B C63B C11B 123.2(11) . . ?
C68B C63B C11B 120.5(10) . . ?
C65B C64B C63B 124.2(13) . . ?
C65B C64B F11B 117.2(12) . . ?
C63B C64B F11B 118.5(11) . . ?
F12B C65B C64B 121.4(13) . . ?
F12B C65B C66B 121.0(12) . . ?
C64B C65B C66B 117.6(12) . . ?
F13B C66B C67B 119.7(14) . . ?
F13B C66B C65B 119.3(12) . . ?
C67B C66B C65B 120.9(12) . . ?
F14B C67B C68B 119.8(13) . . ?
F14B C67B C66B 120.6(12) . . ?
C68B C67B C66B 119.6(13) . . ?
F15B C68B C67B 118.8(11) . . ?
F15B C68B C63B 119.9(10) . . ?
C67B C68B C63B 121.3(12) . . ?
C74B C69B C70B 113.2(14) . . ?
C74B C69B C16B 124.7(12) . . ?
C70B C69B C16B 122.0(13) . . ?
C71B C70B F16B 119.2(15) . . ?
C71B C70B C69B 123.7(16) . . ?
F16B C70B C69B 116.7(14) . . ?
C70B C71B F17B 121.2(16) . . ?
C70B C71B C72B 121.0(15) . . ?
F17B C71B C72B 117.8(15) . . ?
F18B C72B C73B 122.4(15) . . ?
F18B C72B C71B 120.8(14) . . ?
C73B C72B C71B 116.8(13) . . ?
F19B C73B C72B 117.6(16) . . ?
F19B C73B C74B 121.6(15) . . ?
C72B C73B C74B 120.6(14) . . ?
C69B C74B C73B 124.5(14) . . ?
C69B C74B F20B 118.9(13) . . ?
C73B C74B F20B 116.5(15) . . ?
C76B C75B C80B 117.3(11) . . ?
C76B C75B C21B 120.0(13) . . ?
C80B C75B C21B 122.6(11) . . ?
F21B C76B C75B 121.6(11) . . ?
F21B C76B C77B 119.5(11) . . ?
C75B C76B C77B 118.9(14) . . ?
F22B C77B C78B 121.9(12) . . ?
F22B C77B C76B 116.7(15) . . ?
C78B C77B C76B 121.4(12) . . ?
F23B C78B C77B 119.9(13) . . ?
F23B C78B C79B 121.2(15) . . ?
C77B C78B C79B 118.8(12) . . ?
F24B C79B C80B 119.9(12) . . ?
F24B C79B C78B 118.0(12) . . ?
C80B C79B C78B 121.7(14) . . ?
F25B C80B C79B 118.7(14) . . ?
F25B C80B C75B 119.7(11) . . ?
C79B C80B C75B 121.7(12) . . ?
C82B C81B C86B 114.2(12) . . ?
C82B C81B C26B 123.9(11) . . ?
C86B C81B C26B 121.7(13) . . ?
F26B C82B C81B 119.6(10) . . ?
F26B C82B C83B 117.5(11) . . ?
C81B C82B C83B 122.9(11) . . ?
C84B C83B F27B 118.7(11) . . ?
C84B C83B C82B 120.8(13) . . ?
F27B C83B C82B 120.5(11) . . ?
C83B C84B F28B 121.6(14) . . ?
C83B C84B C85B 119.8(14) . . ?
F28B C84B C85B 118.2(14) . . ?
C84B C85B C86B 116.7(16) . . ?
C84B C85B F29B 123.2(15) . . ?
C86B C85B F29B 120.0(16) . . ?
C81B C86B F30B 119.7(14) . . ?
C81B C86B C85B 125.0(16) . . ?
F30B C86B C85B 115.2(15) . . ?
C88B C87B C92B 120.0 . . ?
C88B C87B C31B 117.4(12) . . ?
C92B C87B C31B 122.5(12) . . ?
F31B C88B C87B 119.1(13) . . ?
F31B C88B C89B 120.7(13) . . ?
C87B C88B C89B 120.0 . . ?
F32B C89B C90B 126.1(13) . . ?
F32B C89B C88B 113.6(13) . . ?
C90B C89B C88B 120.0 . . ?
F33B C90B C89B 121.5(13) . . ?
F33B C90B C91B 118.5(13) . . ?
C89B C90B C91B 120.0 . . ?
F34B C91B C92B 117.8(13) . . ?
F34B C91B C90B 122.1(13) . . ?
C92B C91B C90B 120.0 . . ?
F35B C92B C91B 120.0(13) . . ?
F35B C92B C87B 120.0(13) . . ?
C91B C92B C87B 120.0 . . ?
C94B C93B C98B 116.0(11) . . ?
C94B C93B C36B 123.8(12) . . ?
C98B C93B C36B 119.9(12) . . ?
F36B C94B C93B 119.6(12) . . ?
F36B C94B C95B 119.5(13) . . ?
C93B C94B C95B 120.9(13) . . ?
F37B C95B C96B 122.2(14) . . ?
F37B C95B C94B 119.5(13) . . ?
C96B C95B C94B 118.3(15) . . ?
C95B C96B C97B 124.1(14) . . ?
C95B C96B F38B 119.4(15) . . ?
C97B C96B F38B 116.5(13) . . ?
C96B C97B F39B 121.4(12) . . ?
C96B C97B C98B 117.1(13) . . ?
F39B C97B C98B 121.5(14) . . ?
F40B C98B C97B 116.4(13) . . ?
F40B C98B C93B 120.0(10) . . ?
C97B C98B C93B 123.5(14) . . ?
C204 C99B C200 116.2(8) . . ?
C204 C99B C41B 120.4(9) . . ?
C200 C99B C41B 123.3(8) . . ?
F41B C200 C201 118.7(9) . . ?
F41B C200 C99B 119.0(8) . . ?
C201 C200 C99B 122.3(8) . . ?
F42B C201 C200 121.1(8) . . ?
F42B C201 C202 120.0(8) . . ?
C200 C201 C202 118.9(9) . . ?
F43B C202 C203 120.4(9) . . ?
F43B C202 C201 118.8(9) . . ?
C203 C202 C201 120.7(8) . . ?
F44B C203 C204 123.2(9) . . ?
F44B C203 C202 118.4(8) . . ?
C204 C203 C202 118.3(8) . . ?
F45B C204 C203 117.9(8) . . ?
F45B C204 C99B 118.5(8) . . ?
C203 C204 C99B 123.5(9) . . ?
C210 C205 C206 118.7(11) . . ?
C210 C205 C46B 122.9(12) . . ?
C206 C205 C46B 118.4(11) . . ?
F46B C206 C207 119.5(11) . . ?
F46B C206 C205 120.9(10) . . ?
C207 C206 C205 119.5(12) . . ?
F47B C207 C208 121.9(13) . . ?
F47B C207 C206 120.1(13) . . ?
C208 C207 C206 118.0(13) . . ?
C209 C208 C207 126.0(14) . . ?
C209 C208 F48B 116.0(14) . . ?
C207 C208 F48B 118.0(13) . . ?
C208 C209 F49B 125.8(14) . . ?
C208 C209 C210 117.3(13) . . ?
F49B C209 C210 116.7(13) . . ?
F50B C210 C205 120.6(13) . . ?
F50B C210 C209 119.1(13) . . ?
C205 C210 C209 120.3(12) . . ?

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
C50A C1A C2A C3A 155.0(12) . . . . ?
C51A C1A C2A C3A -21.2(16) . . . . ?
C50A C1A C2A S1A -24.2(16) . . . . ?
C51A C1A C2A S1A 159.6(8) . . . . ?
C5A S1A C2A C3A -1.9(9) . . . . ?
C5A S1A C2A C1A 177.3(10) . . . . ?
C1A C2A C3A C4A -176.8(11) . . . . ?
S1A C2A C3A C4A 2.4(13) . . . . ?
C2A C3A C4A C5A -1.7(16) . . . . ?
C3A C4A C5A C6A 179.5(13) . . . . ?
C3A C4A C5A S1A 0.2(14) . . . . ?
C2A S1A C5A C4A 1.0(10) . . . . ?
C2A S1A C5A C6A -178.3(13) . . . . ?
C4A C5A C6A C7A -177.5(15) . . . . ?
S1A C5A C6A C7A 2(2) . . . . ?
C4A C5A C6A C57A 5(2) . . . . ?
S1A C5A C6A C57A -175.8(11) . . . . ?
C5A C6A C7A C8A 174.6(16) . . . . ?
C57A C6A C7A C8A -8(3) . . . . ?
C5A C6A C7A S2A -7(3) . . . . ?
C57A C6A C7A S2A 170.8(12) . . . . ?
C10A S2A C7A C6A -177.3(15) . . . . ?
C10A S2A C7A C8A 1.6(13) . . . . ?
C6A C7A C8A C9A -178.5(17) . . . . ?
S2A C7A C8A C9A 2.7(19) . . . . ?
C7A C8A C9A C10A -7(2) . . . . ?
C8A C9A C10A C11A -171.2(15) . . . . ?
C8A C9A C10A S2A 8.0(19) . . . . ?
C7A S2A C10A C11A 174.1(14) . . . . ?
C7A S2A C10A C9A -5.1(12) . . . . ?
C9A C10A C11A C12A 175.7(15) . . . . ?
S2A C10A C11A C12A -3(2) . . . . ?
C9A C10A C11A C63A -3(2) . . . . ?
S2A C10A C11A C63A 177.5(10) . . . . ?
C10A C11A C12A C13A 5(2) . . . . ?
C63A C11A C12A C13A -175.5(13) . . . . ?
C10A C11A C12A S3A -173.4(12) . . . . ?
C63A C11A C12A S3A 5.7(16) . . . . ?
C15A S3A C12A C13A -0.7(10) . . . . ?
C15A S3A C12A C11A 178.3(10) . . . . ?
C11A C12A C13A C14A -177.0(14) . . . . ?
S3A C12A C13A C14A 1.9(16) . . . . ?
C12A C13A C14A C15A -2.5(18) . . . . ?
C13A C14A C15A C16A -174.9(12) . . . . ?
C13A C14A C15A S3A 1.8(15) . . . . ?
C12A S3A C15A C14A -0.6(10) . . . . ?
C12A S3A C15A C16A 176.3(10) . . . . ?
C14A C15A C16A C17A 149.6(13) . . . . ?
S3A C15A C16A C17A -26.7(16) . . . . ?
C14A C15A C16A C69A -27.3(17) . . . . ?
S3A C15A C16A C69A 156.3(8) . . . . ?
C15A C16A C17A C18A -178.5(10) . . . . ?
C69A C16A C17A C18A -1.6(16) . . . . ?
C15A C16A C17A S4A -5.8(16) . . . . ?
C69A C16A C17A S4A 171.1(8) . . . . ?
C20A S4A C17A C16A -168.1(9) . . . . ?
C20A S4A C17A C18A 5.8(8) . . . . ?
C16A C17A C18A C19A 170.0(11) . . . . ?
S4A C17A C18A C19A -3.5(11) . . . . ?
C17A C18A C19A C20A -1.5(14) . . . . ?
C18A C19A C20A C21A -171.8(11) . . . . ?
C18A C19A C20A S4A 5.8(12) . . . . ?
C17A S4A C20A C21A 171.3(10) . . . . ?
C17A S4A C20A C19A -6.6(8) . . . . ?
C19A C20A C21A C22A 179.9(11) . . . . ?
S4A C20A C21A C22A 2.5(16) . . . . ?
C19A C20A C21A C75A 1.5(17) . . . . ?
S4A C20A C21A C75A -175.9(8) . . . . ?
C20A C21A C22A C23A 6(2) . . . . ?
C75A C21A C22A C23A -175.3(14) . . . . ?
C20A C21A C22A S5A -176.2(9) . . . . ?
C75A C21A C22A S5A 2.2(14) . . . . ?
C25A S5A C22A C23A 1.2(11) . . . . ?
C25A S5A C22A C21A -176.7(9) . . . . ?
C21A C22A C23A C24A 175.8(13) . . . . ?
S5A C22A C23A C24A -1.9(17) . . . . ?
C22A C23A C24A C25A 2(2) . . . . ?
C23A C24A C25A C26A -176.0(12) . . . . ?
C23A C24A C25A S5A -0.8(17) . . . . ?
C22A S5A C25A C24A -0.2(10) . . . . ?
C22A S5A C25A C26A 175.4(9) . . . . ?
C24A C25A C26A C27A -21.4(19) . . . . ?
S5A C25A C26A C27A 164.0(9) . . . . ?
C24A C25A C26A C81A 155.9(13) . . . . ?
S5A C25A C26A C81A -18.7(13) . . . . ?
C25A C26A C27A C28A 172.9(11) . . . . ?
C81A C26A C27A C28A -4.3(16) . . . . ?
C25A C26A C27A S6A -7.8(16) . . . . ?
C81A C26A C27A S6A 174.9(7) . . . . ?
C30A S6A C27A C26A 178.3(9) . . . . ?
C30A S6A C27A C28A -2.3(8) . . . . ?
C26A C27A C28A C29A -179.0(11) . . . . ?
S6A C27A C28A C29A 1.6(12) . . . . ?
C27A C28A C29A C30A 0.2(14) . . . . ?
C28A C29A C30A C31A 176.4(10) . . . . ?
C28A C29A C30A S6A -1.9(12) . . . . ?
C27A S6A C30A C31A -176.0(10) . . . . ?
C27A S6A C30A C29A 2.3(8) . . . . ?
C29A C30A C31A C32A 176.1(10) . . . . ?
S6A C30A C31A C32A -5.9(17) . . . . ?
C29A C30A C31A C87A -4.8(16) . . . . ?
S6A C30A C31A C87A 173.2(8) . . . . ?
C30A C31A C32A C33A 175.2(11) . . . . ?
C87A C31A C32A C33A -3.9(16) . . . . ?
C30A C31A C32A S7A -3.5(17) . . . . ?
C87A C31A C32A S7A 177.4(8) . . . . ?
C35A S7A C32A C33A -0.6(9) . . . . ?
C35A S7A C32A C31A 178.3(10) . . . . ?
C31A C32A C33A C34A -178.1(11) . . . . ?
S7A C32A C33A C34A 0.8(13) . . . . ?
C32A C33A C34A C35A -0.7(16) . . . . ?
C33A C34A C35A C36A 178.9(11) . . . . ?
C33A C34A C35A S7A 0.2(13) . . . . ?
C32A S7A C35A C34A 0.2(9) . . . . ?
C32A S7A C35A C36A -178.6(9) . . . . ?
C34A C35A C36A C37A 160.8(12) . . . . ?
S7A C35A C36A C37A -20.7(16) . . . . ?
C34A C35A C36A C93A -14.6(16) . . . . ?
S7A C35A C36A C93A 163.9(8) . . . . ?
C35A C36A C37A C38A 178.9(10) . . . . ?
C93A C36A C37A C38A -5.9(16) . . . . ?
C35A C36A C37A S8A -2.0(16) . . . . ?
C93A C36A C37A S8A 173.3(8) . . . . ?
C40A S8A C37A C36A -179.6(9) . . . . ?
C40A S8A C37A C38A -0.3(8) . . . . ?
C36A C37A C38A C39A 178.5(10) . . . . ?
S8A C37A C38A C39A -0.8(12) . . . . ?
C37A C38A C39A C40A 1.8(14) . . . . ?
C38A C39A C40A C41A -180.0(10) . . . . ?
C38A C39A C40A S8A -2.0(12) . . . . ?
C37A S8A C40A C41A 179.4(8) . . . . ?
C37A S8A C40A C39A 1.3(8) . . . . ?
C39A C40A C41A C42A 1.4(18) . . . . ?
S8A C40A C41A C42A -176.4(8) . . . . ?
C39A C40A C41A C99A -178.9(9) . . . . ?
S8A C40A C41A C99A 3.4(12) . . . . ?
C40A C41A C42A C43A 165.7(10) . . . . ?
C99A C41A C42A C43A -14.1(13) . . . . ?
C40A C41A C42A S9A -11.5(15) . . . . ?
C99A C41A C42A S9A 168.7(7) . . . . ?
C45A S9A C42A C43A -1.0(8) . . . . ?
C45A S9A C42A C41A 176.7(8) . . . . ?
C41A C42A C43A C44A -176.9(9) . . . . ?
S9A C42A C43A C44A 0.7(11) . . . . ?
C42A C43A C44A C45A 0.0(14) . . . . ?
C43A C44A C45A C46A 175.6(9) . . . . ?
C43A C44A C45A S9A -0.7(12) . . . . ?
C42A S9A C45A C44A 1.0(8) . . . . ?
C42A S9A C45A C46A -175.4(9) . . . . ?
C44A C45A C46A C47A -174.0(10) . . . . ?
S9A C45A C46A C47A 1.8(15) . . . . ?
C44A C45A C46A C105 5.5(15) . . . . ?
S9A C45A C46A C105 -178.7(7) . . . . ?
C45A C46A C47A C48A 176.7(10) . . . . ?
C105 C46A C47A C48A -2.8(16) . . . . ?
C45A C46A C47A S10A -3.6(16) . . . . ?
C105 C46A C47A S10A 176.9(8) . . . . ?
C50A S10A C47A C46A -179.5(10) . . . . ?
C50A S10A C47A C48A 0.2(8) . . . . ?
C46A C47A C48A C49A -179.9(10) . . . . ?
S10A C47A C48A C49A 0.4(11) . . . . ?
C47A C48A C49A C50A -1.0(14) . . . . ?
C2A C1A C50A C49A 176.3(11) . . . . ?
C51A C1A C50A C49A -7.6(17) . . . . ?
C2A C1A C50A S10A -3.3(16) . . . . ?
C51A C1A C50A S10A 172.7(8) . . . . ?
C48A C49A C50A C1A -178.6(10) . . . . ?
C48A C49A C50A S10A 1.1(12) . . . . ?
C47A S10A C50A C1A 179.0(9) . . . . ?
C47A S10A C50A C49A -0.7(8) . . . . ?
C50A C1A C51A C52A -65.8(15) . . . . ?
C2A C1A C51A C52A 110.7(13) . . . . ?
C50A C1A C51A C56A 121.1(11) . . . . ?
C2A C1A C51A C56A -62.4(14) . . . . ?
C56A C51A C52A F1A 179.6(11) . . . . ?
C1A C51A C52A F1A 6.2(18) . . . . ?
C56A C51A C52A C53A 4.0(18) . . . . ?
C1A C51A C52A C53A -169.4(12) . . . . ?
F1A C52A C53A C54A 179.5(13) . . . . ?
C51A C52A C53A C54A -5(2) . . . . ?
F1A C52A C53A F2A 1.3(19) . . . . ?
C51A C52A C53A F2A 177.0(12) . . . . ?
F2A C53A C54A F3A -1(2) . . . . ?
C52A C53A C54A F3A -179.2(12) . . . . ?
F2A C53A C54A C55A -179.6(12) . . . . ?
C52A C53A C54A C55A 2(2) . . . . ?
C53A C54A C55A F4A 178.2(11) . . . . ?
F3A C54A C55A F4A -0.4(17) . . . . ?
C53A C54A C55A C56A 0.7(18) . . . . ?
F3A C54A C55A C56A -177.9(10) . . . . ?
C7A C6A C57A C58A -98.9(15) . . . . ?
C5A C6A C57A C58A 78.9(15) . . . . ?
C7A C6A C57A C62A 79.5(17) . . . . ?
C5A C6A C57A C62A -102.6(14) . . . . ?
C62A C57A C58A F6A 168.5(14) . . . . ?
C6A C57A C58A F6A -13.1(14) . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?
C6A C57A C58A C59A 178.4(12) . . . . ?
F6A C58A C59A F7A -8.2(15) . . . . ?
C57A C58A C59A F7A 160.5(14) . . . . ?
F6A C58A C59A C60A -168.7(14) . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
F7A C59A C60A F8A 16.3(17) . . . . ?
C58A C59A C60A F8A 177.2(15) . . . . ?
F7A C59A C60A C61A -160.9(14) . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
F8A C60A C61A F9A 10.8(15) . . . . ?
C59A C60A C61A F9A -171.7(14) . . . . ?
F8A C60A C61A C62A -177.5(13) . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
F9A C61A C62A F10A -0.3(16) . . . . ?
C60A C61A C62A F10A -171.8(15) . . . . ?
F9A C61A C62A C57A 171.5(15) . . . . ?
C60A C61A C62A C57A 0.0 . . . . ?
C58A C57A C62A F10A 172.0(15) . . . . ?
C6A C57A C62A F10A -6.4(15) . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C6A C57A C62A C61A -178.4(12) . . . . ?
F4A C55A C56A F5A -1.2(15) . . . . ?
C54A C55A C56A F5A 176.3(10) . . . . ?
F4A C55A C56A C51A -178.8(9) . . . . ?
C54A C55A C56A C51A -1.4(16) . . . . ?
C52A C51A C56A F5A -178.6(10) . . . . ?
C1A C51A C56A F5A -5.2(15) . . . . ?
C52A C51A C56A C55A -1.0(16) . . . . ?
C1A C51A C56A C55A 172.4(10) . . . . ?
C10A C11A C63A C64A 71.9(13) . . . . ?
C12A C11A C63A C64A -107.3(11) . . . . ?
C10A C11A C63A C68A -102.8(11) . . . . ?
C12A C11A C63A C68A 78.0(13) . . . . ?
C68A C63A C64A F11A 178.7(11) . . . . ?
C11A C63A C64A F11A 3.9(12) . . . . ?
C68A C63A C64A C65A 0.0 . . . . ?
C11A C63A C64A C65A -174.8(9) . . . . ?
F11A C64A C65A F12A 1.8(11) . . . . ?
C63A C64A C65A F12A -179.5(10) . . . . ?
F11A C64A C65A C66A -178.7(11) . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
F12A C65A C66A F13A 3.3(12) . . . . ?
C64A C65A C66A F13A -176.1(10) . . . . ?
F12A C65A C66A C67A 179.4(11) . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
F13A C66A C67A F14A -1.9(12) . . . . ?
C65A C66A C67A F14A -177.5(10) . . . . ?
F13A C66A C67A C68A 175.6(11) . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
F14A C67A C68A F15A -1.9(14) . . . . ?
C66A C67A C68A F15A -178.8(11) . . . . ?
F14A C67A C68A C63A 177.0(12) . . . . ?
C66A C67A C68A C63A 0.0 . . . . ?
C64A C63A C68A F15A 178.8(11) . . . . ?
C11A C63A C68A F15A -6.5(12) . . . . ?
C64A C63A C68A C67A 0.0 . . . . ?
C11A C63A C68A C67A 174.7(9) . . . . ?
C17A C16A C69A C74A 80.8(15) . . . . ?
C15A C16A C69A C74A -102.1(14) . . . . ?
C17A C16A C69A C70A -100.0(13) . . . . ?
C15A C16A C69A C70A 77.1(13) . . . . ?
C74A C69A C70A F16A -179.3(11) . . . . ?
C16A C69A C70A F16A 1.5(16) . . . . ?
C74A C69A C70A C71A -0.7(17) . . . . ?
C16A C69A C70A C71A -180.0(10) . . . . ?
F16A C70A C71A C72A 179.3(11) . . . . ?
C69A C70A C71A C72A 0.7(19) . . . . ?
F16A C70A C71A F17A -0.8(17) . . . . ?
C69A C70A C71A F17A -179.4(10) . . . . ?
F17A C71A C72A C73A 177.9(13) . . . . ?
C70A C71A C72A C73A -2(2) . . . . ?
F17A C71A C72A F18A 1(2) . . . . ?
C70A C71A C72A F18A -178.7(11) . . . . ?
C71A C72A C73A C74A 4(2) . . . . ?
F18A C72A C73A C74A -179.7(14) . . . . ?
C71A C72A C73A F19A -177.2(14) . . . . ?
F18A C72A C73A F19A -1(2) . . . . ?
C72A C73A C74A F20A -178.8(14) . . . . ?
F19A C73A C74A F20A 2(2) . . . . ?
C72A C73A C74A C69A -4(3) . . . . ?
F19A C73A C74A C69A 177.0(13) . . . . ?
C70A C69A C74A C73A 2(2) . . . . ?
C16A C69A C74A C73A -178.4(13) . . . . ?
C70A C69A C74A F20A 177.2(11) . . . . ?
C16A C69A C74A F20A -3.6(19) . . . . ?
C20A C21A C75A C80A 65.7(17) . . . . ?
C22A C21A C75A C80A -112.8(14) . . . . ?
C20A C21A C75A C76A -116.8(12) . . . . ?
C22A C21A C75A C76A 64.6(15) . . . . ?
C80A C75A C76A F21A 177.5(13) . . . . ?
C21A C75A C76A F21A 0.0(18) . . . . ?
C80A C75A C76A C77A -3.1(19) . . . . ?
C21A C75A C76A C77A 179.4(12) . . . . ?
F21A C76A C77A C78A -178.5(15) . . . . ?
C75A C76A C77A C78A 2(2) . . . . ?
F21A C76A C77A F22A -1(2) . . . . ?
C75A C76A C77A F22A 179.5(12) . . . . ?
F22A C77A C78A C79A 178.6(15) . . . . ?
C76A C77A C78A C79A -4(3) . . . . ?
F22A C77A C78A F23A 4(3) . . . . ?
C76A C77A C78A F23A -178.7(14) . . . . ?
C77A C78A C79A C80A 7(3) . . . . ?
F23A C78A C79A C80A -178.0(16) . . . . ?
C77A C78A C79A F24A 176.9(17) . . . . ?
F23A C78A C79A F24A -8(3) . . . . ?
C76A C75A C80A C79A 6(2) . . . . ?
C21A C75A C80A C79A -176.5(14) . . . . ?
C76A C75A C80A F25A 179.7(12) . . . . ?
C21A C75A C80A F25A -3(2) . . . . ?
C78A C79A C80A C75A -8(3) . . . . ?
F24A C79A C80A C75A -178.6(15) . . . . ?
C78A C79A C80A F25A 178.1(16) . . . . ?
F24A C79A C80A F25A 8(2) . . . . ?
C27A C26A C81A C82A -65.2(14) . . . . ?
C25A C26A C81A C82A 117.3(12) . . . . ?
C27A C26A C81A C86A 113.3(12) . . . . ?
C25A C26A C81A C86A -64.2(14) . . . . ?
C86A C81A C82A F26A -176.2(10) . . . . ?
C26A C81A C82A F26A 2.3(17) . . . . ?
C86A C81A C82A C83A -2.2(18) . . . . ?
C26A C81A C82A C83A 176.4(11) . . . . ?
F26A C82A C83A C84A 177.7(11) . . . . ?
C81A C82A C83A C84A 3(2) . . . . ?
F26A C82A C83A F27A -0.9(18) . . . . ?
C81A C82A C83A F27A -175.2(11) . . . . ?
F27A C83A C84A F28A -1.7(18) . . . . ?
C82A C83A C84A F28A 179.7(11) . . . . ?
F27A C83A C84A C85A 176.1(11) . . . . ?
C82A C83A C84A C85A -2.5(19) . . . . ?
F28A C84A C85A F29A -4.6(18) . . . . ?
C83A C84A C85A F29A 177.6(12) . . . . ?
F28A C84A C85A C86A 178.6(11) . . . . ?
C83A C84A C85A C86A 0.7(19) . . . . ?
F29A C85A C86A F30A 2.0(18) . . . . ?
C84A C85A C86A F30A 178.8(11) . . . . ?
F29A C85A C86A C81A -176.4(11) . . . . ?
C84A C85A C86A C81A 0.4(19) . . . . ?
C82A C81A C86A F30A -178.1(11) . . . . ?
C26A C81A C86A F30A 3.3(16) . . . . ?
C82A C81A C86A C85A 0.3(17) . . . . ?
C26A C81A C86A C85A -178.3(11) . . . . ?
C30A C31A C87A C92A 100.4(14) . . . . ?
C32A C31A C87A C92A -80.3(15) . . . . ?
C30A C31A C87A C88A -79.5(13) . . . . ?
C32A C31A C87A C88A 99.7(11) . . . . ?
C92A C87A C88A C89A 1.3(16) . . . . ?
C31A C87A C88A C89A -178.7(9) . . . . ?
C92A C87A C88A F31A -179.5(11) . . . . ?
C31A C87A C88A F31A 0.5(14) . . . . ?
F31A C88A C89A C90A -178.9(10) . . . . ?
C87A C88A C89A C90A 0.3(16) . . . . ?
F31A C88A C89A F32A -0.6(15) . . . . ?
C87A C88A C89A F32A 178.6(9) . . . . ?
C88A C89A C90A F33A -179.6(10) . . . . ?
F32A C89A C90A F33A 2.1(17) . . . . ?
C88A C89A C90A C91A -3.4(19) . . . . ?
F32A C89A C90A C91A 178.3(12) . . . . ?
F33A C90A C91A C92A -179.0(14) . . . . ?
C89A C90A C91A C92A 5(2) . . . . ?
F33A C90A C91A F34A 3(2) . . . . ?
C89A C90A C91A F34A -173.2(13) . . . . ?
C90A C91A C92A F35A -177.7(14) . . . . ?
F34A C91A C92A F35A 0(3) . . . . ?
C90A C91A C92A C87A -3(3) . . . . ?
F34A C91A C92A C87A 174.8(14) . . . . ?
C88A C87A C92A C91A 0(2) . . . . ?
C31A C87A C92A C91A -179.9(14) . . . . ?
C88A C87A C92A F35A 174.7(11) . . . . ?
C31A C87A C92A F35A -5(2) . . . . ?
C37A C36A C93A C94A 103.2(12) . . . . ?
C35A C36A C93A C94A -80.9(14) . . . . ?
C37A C36A C93A C98A -78.3(14) . . . . ?
C35A C36A C93A C98A 97.6(12) . . . . ?
C98A C93A C94A F36A 179.9(10) . . . . ?
C36A C93A C94A F36A -1.6(17) . . . . ?
C98A C93A C94A C95A 2.2(17) . . . . ?
C36A C93A C94A C95A -179.2(12) . . . . ?
F36A C94A C95A F37A -0.5(19) . . . . ?
C93A C94A C95A F37A 177.2(11) . . . . ?
F36A C94A C95A C96A 177.9(14) . . . . ?
C93A C94A C95A C96A -4(2) . . . . ?
F37A C95A C96A C97A -176.6(15) . . . . ?
C94A C95A C96A C97A 5(3) . . . . ?
F37A C95A C96A F38A -2(2) . . . . ?
C94A C95A C96A F38A 179.4(13) . . . . ?
F38A C96A C97A C98A -177.5(15) . . . . ?
C95A C96A C97A C98A -4(3) . . . . ?
F38A C96A C97A F39A 7(3) . . . . ?
C95A C96A C97A F39A -179.7(14) . . . . ?
C96A C97A C98A F40A -177.7(16) . . . . ?
F39A C97A C98A F40A -2(2) . . . . ?
C96A C97A C98A C93A 2(2) . . . . ?
F39A C97A C98A C93A 177.5(11) . . . . ?
C94A C93A C98A F40A 178.6(11) . . . . ?
C36A C93A C98A F40A 0.1(17) . . . . ?
C94A C93A C98A C97A -0.7(17) . . . . ?
C36A C93A C98A C97A -179.3(12) . . . . ?
F41A C100 C99A C104 -179.7(9) . . . . ?
C101 C100 C99A C104 1.7(15) . . . . ?
F41A C100 C99A C41A 3.2(14) . . . . ?
C101 C100 C99A C41A -175.4(9) . . . . ?
C40A C41A C99A C100 -76.5(12) . . . . ?
C42A C41A C99A C100 103.3(11) . . . . ?
C40A C41A C99A C104 106.5(11) . . . . ?
C42A C41A C99A C104 -73.7(11) . . . . ?
F41A C100 C101 F42A 1.5(14) . . . . ?
C99A C100 C101 F42A -179.9(9) . . . . ?
F41A C100 C101 C102 -178.9(9) . . . . ?
C99A C100 C101 C102 -0.2(15) . . . . ?
F42A C101 C102 F43A -0.9(15) . . . . ?
C100 C101 C102 F43A 179.5(9) . . . . ?
F42A C101 C102 C103 178.9(9) . . . . ?
C100 C101 C102 C103 -0.7(15) . . . . ?
F43A C102 C103 F44A -1.0(15) . . . . ?
C101 C102 C103 F44A 179.1(9) . . . . ?
F43A C102 C103 C104 179.9(9) . . . . ?
C101 C102 C103 C104 0.1(16) . . . . ?
F44A C103 C104 F45A -0.8(15) . . . . ?
C102 C103 C104 F45A 178.2(9) . . . . ?
F44A C103 C104 C99A -177.5(9) . . . . ?
C102 C103 C104 C99A 1.5(16) . . . . ?
C100 C99A C104 F45A -179.1(9) . . . . ?
C41A C99A C104 F45A -2.0(14) . . . . ?
C100 C99A C104 C103 -2.4(15) . . . . ?
C41A C99A C104 C103 174.8(10) . . . . ?
C47A C46A C105 C106 -113.4(11) . . . . ?
C45A C46A C105 C106 67.1(12) . . . . ?
C47A C46A C105 C110 68.2(13) . . . . ?
C45A C46A C105 C110 -111.3(10) . . . . ?
C110 C105 C106 F46A -179.6(9) . . . . ?
C46A C105 C106 F46A 2.0(14) . . . . ?
C110 C105 C106 C107 1.3(15) . . . . ?
C46A C105 C106 C107 -177.1(10) . . . . ?
F46A C106 C107 C108 179.6(11) . . . . ?
C105 C106 C107 C108 -1.4(18) . . . . ?
F46A C106 C107 F47A -1.0(16) . . . . ?
C105 C106 C107 F47A 178.1(10) . . . . ?
F47A C107 C108 C109 -179.9(11) . . . . ?
C106 C107 C108 C109 0(2) . . . . ?
F47A C107 C108 F48A 1(2) . . . . ?
C106 C107 C108 F48A -179.7(11) . . . . ?
C107 C108 C109 F49A -179.5(12) . . . . ?
F48A C108 C109 F49A -0.2(18) . . . . ?
C107 C108 C109 C110 2(2) . . . . ?
F48A C108 C109 C110 -178.6(10) . . . . ?
C106 C105 C110 F50A 179.8(9) . . . . ?
C46A C105 C110 F50A -1.7(15) . . . . ?
C106 C105 C110 C109 0.4(15) . . . . ?
C46A C105 C110 C109 178.8(9) . . . . ?
F49A C109 C110 F50A 0.0(16) . . . . ?
C108 C109 C110 F50A 178.5(10) . . . . ?
F49A C109 C110 C105 179.5(10) . . . . ?
C108 C109 C110 C105 -2.0(17) . . . . ?
C50B C1B C2B C3B -162.5(10) . . . . ?
C51B C1B C2B C3B 15.5(15) . . . . ?
C50B C1B C2B S1B 20.2(15) . . . . ?
C51B C1B C2B S1B -161.8(7) . . . . ?
C5B S1B C2B C3B 1.7(8) . . . . ?
C5B S1B C2B C1B 179.4(9) . . . . ?
C1B C2B C3B C4B -179.6(10) . . . . ?
S1B C2B C3B C4B -2.1(11) . . . . ?
C2B C3B C4B C5B 1.5(14) . . . . ?
C3B C4B C5B C6B 179.8(11) . . . . ?
C3B C4B C5B S1B -0.1(12) . . . . ?
C2B S1B C5B C4B -0.9(8) . . . . ?
C2B S1B C5B C6B 179.1(11) . . . . ?
C4B C5B C6B C7B 179.6(12) . . . . ?
S1B C5B C6B C7B 0(2) . . . . ?
C4B C5B C6B C57B -6.1(18) . . . . ?
S1B C5B C6B C57B 173.9(9) . . . . ?
C5B C6B C7B C8B -177.1(14) . . . . ?
C57B C6B C7B C8B 9(2) . . . . ?
C5B C6B C7B S2B 6(2) . . . . ?
C57B C6B C7B S2B -168.3(10) . . . . ?
C10B S2B C7B C6B 175.9(12) . . . . ?
C10B S2B C7B C8B -1.4(11) . . . . ?
C6B C7B C8B C9B -176.7(14) . . . . ?
S2B C7B C8B C9B 0.5(17) . . . . ?
C7B C8B C9B C10B 1(2) . . . . ?
C8B C9B C10B C11B 176.0(13) . . . . ?
C8B C9B C10B S2B -1.9(17) . . . . ?
C7B S2B C10B C11B -176.1(12) . . . . ?
C7B S2B C10B C9B 1.9(11) . . . . ?
C9B C10B C11B C12B -178.7(13) . . . . ?
S2B C10B C11B C12B -1.1(19) . . . . ?
C9B C10B C11B C63B -2(2) . . . . ?
S2B C10B C11B C63B 175.7(10) . . . . ?
C10B C11B C12B C13B -1(2) . . . . ?
C63B C11B C12B C13B -177.9(13) . . . . ?
C10B C11B C12B S3B 173.6(10) . . . . ?
C63B C11B C12B S3B -3.2(15) . . . . ?
C15B S3B C12B C13B -2.9(9) . . . . ?
C15B S3B C12B C11B -178.8(10) . . . . ?
C11B C12B C13B C14B 178.6(13) . . . . ?
S3B C12B C13B C14B 3.7(14) . . . . ?
C12B C13B C14B C15B -2.7(16) . . . . ?
C13B C14B C15B C16B 176.8(12) . . . . ?
C13B C14B C15B S3B 0.3(14) . . . . ?
C12B S3B C15B C14B 1.5(10) . . . . ?
C12B S3B C15B C16B -175.1(10) . . . . ?
C14B C15B C16B C17B -152.7(12) . . . . ?
S3B C15B C16B C17B 23.4(17) . . . . ?
C14B C15B C16B C69B 20.3(18) . . . . ?
S3B C15B C16B C69B -163.6(10) . . . . ?
C15B C16B C17B C18B 179.1(11) . . . . ?
C69B C16B C17B C18B 6.2(18) . . . . ?
C15B C16B C17B S4B 8.4(17) . . . . ?
C69B C16B C17B S4B -164.5(10) . . . . ?
C20B S4B C17B C16B 163.6(10) . . . . ?
C20B S4B C17B C18B -8.4(9) . . . . ?
C16B C17B C18B C19B -166.5(11) . . . . ?
S4B C17B C18B C19B 5.5(13) . . . . ?
C17B C18B C19B C20B 1.6(15) . . . . ?
C18B C19B C20B C21B 169.0(12) . . . . ?
C18B C19B C20B S4B -7.8(13) . . . . ?
C17B S4B C20B C21B -168.0(10) . . . . ?
C17B S4B C20B C19B 9.0(9) . . . . ?
C19B C20B C21B C22B -178.5(11) . . . . ?
S4B C20B C21B C22B -2.1(17) . . . . ?
C19B C20B C21B C75B -1.4(18) . . . . ?
S4B C20B C21B C75B 175.0(9) . . . . ?
C20B C21B C22B C23B -11(2) . . . . ?
C75B C21B C22B C23B 171.8(12) . . . . ?
C20B C21B C22B S5B 165.4(10) . . . . ?
C75B C21B C22B S5B -11.8(15) . . . . ?
C25B S5B C22B C21B 179.9(9) . . . . ?
C25B S5B C22B C23B -2.9(9) . . . . ?
C21B C22B C23B C24B 179.9(12) . . . . ?
S5B C22B C23B C24B 3.1(14) . . . . ?
C22B C23B C24B C25B -1.5(17) . . . . ?
C23B C24B C25B C26B 179.3(12) . . . . ?
C23B C24B C25B S5B -0.8(14) . . . . ?
C22B S5B C25B C24B 2.2(9) . . . . ?
C22B S5B C25B C26B -177.8(10) . . . . ?
C24B C25B C26B C27B 31(2) . . . . ?
S5B C25B C26B C27B -148.8(11) . . . . ?
C24B C25B C26B C81B -149.6(12) . . . . ?
S5B C25B C26B C81B 30.5(14) . . . . ?
C25B C26B C27B C28B -179.9(13) . . . . ?
C81B C26B C27B C28B 1(2) . . . . ?
C25B C26B C27B S6B 3.9(19) . . . . ?
C81B C26B C27B S6B -175.4(9) . . . . ?
C30B S6B C27B C26B 174.6(12) . . . . ?
C30B S6B C27B C28B -2.4(11) . . . . ?
C26B C27B C28B C29B -170.1(15) . . . . ?
S6B C27B C28B C29B 6.6(18) . . . . ?
C27B C28B C29B C30B -8(2) . . . . ?
C28B C29B C30B C31B 179.8(16) . . . . ?
C28B C29B C30B S6B 5.3(18) . . . . ?
C27B S6B C30B C31B -175.5(16) . . . . ?
C27B S6B C30B C29B -1.5(12) . . . . ?
C29B C30B C31B C32B 175.5(15) . . . . ?
S6B C30B C31B C32B -11(3) . . . . ?
C29B C30B C31B C87B -6(2) . . . . ?
S6B C30B C31B C87B 167.8(12) . . . . ?
C30B C31B C32B C33B -157.3(18) . . . . ?
C87B C31B C32B C33B 24(2) . . . . ?
C30B C31B C32B S7B 25(2) . . . . ?
C87B C31B C32B S7B -154.0(13) . . . . ?
C35B S7B C32B C33B -5.0(15) . . . . ?
C35B S7B C32B C31B 172.8(16) . . . . ?
C31B C32B C33B C34B -175.7(15) . . . . ?
S7B C32B C33B C34B 2(2) . . . . ?
C32B C33B C34B C35B 3(2) . . . . ?
C33B C34B C35B C36B 175.5(15) . . . . ?
C33B C34B C35B S7B -6(2) . . . . ?
C32B S7B C35B C34B 6.4(14) . . . . ?
C32B S7B C35B C36B -175.4(14) . . . . ?
C34B C35B C36B C37B -162.0(15) . . . . ?
S7B C35B C36B C37B 20(2) . . . . ?
C34B C35B C36B C93B 12(2) . . . . ?
S7B C35B C36B C93B -165.5(11) . . . . ?
C35B C36B C37B C38B 179.6(12) . . . . ?
C93B C36B C37B C38B 5.3(18) . . . . ?
C35B C36B C37B S8B 4.8(19) . . . . ?
C93B C36B C37B S8B -169.5(9) . . . . ?
C40B S8B C37B C36B 174.2(10) . . . . ?
C40B S8B C37B C38B -1.3(8) . . . . ?
C36B C37B C38B C39B -173.5(11) . . . . ?
S8B C37B C38B C39B 1.9(12) . . . . ?
C37B C38B C39B C40B -1.6(14) . . . . ?
C38B C39B C40B C41B 179.3(10) . . . . ?
C38B C39B C40B S8B 0.5(11) . . . . ?
C37B S8B C40B C41B -178.4(8) . . . . ?
C37B S8B C40B C39B 0.5(7) . . . . ?
C39B C40B C41B C42B -1.8(17) . . . . ?
S8B C40B C41B C42B 176.9(8) . . . . ?
C39B C40B C41B C99B -179.9(9) . . . . ?
S8B C40B C41B C99B -1.2(12) . . . . ?
C40B C41B C42B C43B -176.4(10) . . . . ?
C99B C41B C42B C43B 1.8(14) . . . . ?
C40B C41B C42B S9B 3.7(15) . . . . ?
C99B C41B C42B S9B -178.0(7) . . . . ?
C45B S9B C42B C43B 0.3(8) . . . . ?
C45B S9B C42B C41B -179.9(8) . . . . ?
C41B C42B C43B C44B -179.9(9) . . . . ?
S9B C42B C43B C44B -0.1(12) . . . . ?
C42B C43B C44B C45B -0.3(15) . . . . ?
C43B C44B C45B C46B -178.5(11) . . . . ?
C43B C44B C45B S9B 0.4(13) . . . . ?
C42B S9B C45B C44B -0.4(9) . . . . ?
C42B S9B C45B C46B 178.6(10) . . . . ?
C44B C45B C46B C47B 176.6(12) . . . . ?
S9B C45B C46B C47B -2.2(18) . . . . ?
C44B C45B C46B C205 -4.5(17) . . . . ?
S9B C45B C46B C205 176.7(9) . . . . ?
C45B C46B C47B C48B -177.9(12) . . . . ?
C205 C46B C47B C48B 3.3(19) . . . . ?
C45B C46B C47B S10B 3.2(19) . . . . ?
C205 C46B C47B S10B -175.7(9) . . . . ?
C50B S10B C47B C46B 177.5(10) . . . . ?
C50B S10B C47B C48B -1.7(9) . . . . ?
C46B C47B C48B C49B -178.9(12) . . . . ?
S10B C47B C48B C49B 0.2(14) . . . . ?
C47B C48B C49B C50B 1.8(16) . . . . ?
C2B C1B C50B C49B -171.2(10) . . . . ?
C51B C1B C50B C49B 10.8(16) . . . . ?
C2B C1B C50B S10B 10.3(15) . . . . ?
C51B C1B C50B S10B -167.7(8) . . . . ?
C48B C49B C50B C1B 178.3(11) . . . . ?
C48B C49B C50B S10B -3.0(12) . . . . ?
C47B S10B C50B C1B -178.7(10) . . . . ?
C47B S10B C50B C49B 2.5(8) . . . . ?
C50B C1B C51B C52B 58.4(14) . . . . ?
C2B C1B C51B C52B -119.8(12) . . . . ?
C50B C1B C51B C56B -128.4(11) . . . . ?
C2B C1B C51B C56B 53.5(13) . . . . ?
C56B C51B C52B C53B 2.3(18) . . . . ?
C1B C51B C52B C53B 176.0(12) . . . . ?
C56B C51B C52B F1B -179.7(10) . . . . ?
C1B C51B C52B F1B -6.0(17) . . . . ?
F1B C52B C53B F2B 2.3(19) . . . . ?
C51B C52B C53B F2B -179.7(11) . . . . ?
F1B C52B C53B C54B 177.7(11) . . . . ?
C51B C52B C53B C54B -4(2) . . . . ?
C52B C53B C54B F3B -177.8(11) . . . . ?
F2B C53B C54B F3B -2.4(18) . . . . ?
C52B C53B C54B C55B 4.2(19) . . . . ?
F2B C53B C54B C55B 179.6(11) . . . . ?
F3B C54B C55B F4B 0.8(16) . . . . ?
C53B C54B C55B F4B 178.7(10) . . . . ?
F3B C54B C55B C56B 179.6(10) . . . . ?
C53B C54B C55B C56B -2.4(17) . . . . ?
F4B C55B C56B F5B -2.3(15) . . . . ?
C54B C55B C56B F5B 178.8(10) . . . . ?
F4B C55B C56B C51B 179.4(9) . . . . ?
C54B C55B C56B C51B 0.5(16) . . . . ?
C52B C51B C56B F5B -178.7(10) . . . . ?
C1B C51B C56B F5B 7.6(15) . . . . ?
C52B C51B C56B C55B -0.4(15) . . . . ?
C1B C51B C56B C55B -174.1(10) . . . . ?
C7B C6B C57B C58B 103.5(13) . . . . ?
C5B C6B C57B C58B -71.4(13) . . . . ?
C7B C6B C57B C62B -74.9(14) . . . . ?
C5B C6B C57B C62B 110.2(12) . . . . ?
C62B C57B C58B F6B -179.0(14) . . . . ?
C6B C57B C58B F6B 2.6(13) . . . . ?
C62B C57B C58B C59B 0.0 . . . . ?
C6B C57B C58B C59B -178.4(11) . . . . ?
F6B C58B C59B F7B 3.0(14) . . . . ?
C57B C58B C59B F7B -176.1(13) . . . . ?
F6B C58B C59B C60B 179.1(13) . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
F7B C59B C60B F8B -3.4(14) . . . . ?
C58B C59B C60B F8B -179.7(12) . . . . ?
F7B C59B C60B C61B 176.2(13) . . . . ?
C58B C59B C60B C61B 0.0 . . . . ?
F8B C60B C61B F9B -4.8(14) . . . . ?
C59B C60B C61B F9B 175.5(13) . . . . ?
F8B C60B C61B C62B 179.7(12) . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
F9B C61B C62B F10B 4.4(14) . . . . ?
C60B C61B C62B F10B 179.9(12) . . . . ?
F9B C61B C62B C57B -175.5(13) . . . . ?
C60B C61B C62B C57B 0.0 . . . . ?
C58B C57B C62B F10B -179.9(13) . . . . ?
C6B C57B C62B F10B -1.5(13) . . . . ?
C58B C57B C62B C61B 0.0 . . . . ?
C6B C57B C62B C61B 178.4(11) . . . . ?
C10B C11B C63B C64B -71.9(18) . . . . ?
C12B C11B C63B C64B 105.1(15) . . . . ?
C10B C11B C63B C68B 106.2(14) . . . . ?
C12B C11B C63B C68B -76.8(16) . . . . ?
C68B C63B C64B C65B 2(2) . . . . ?
C11B C63B C64B C65B 179.9(13) . . . . ?
C68B C63B C64B F11B 178.8(11) . . . . ?
C11B C63B C64B F11B -3(2) . . . . ?
C63B C64B C65B F12B 179.0(13) . . . . ?
F11B C64B C65B F12B 2(2) . . . . ?
C63B C64B C65B C66B -2(2) . . . . ?
F11B C64B C65B C66B -178.8(12) . . . . ?
F12B C65B C66B F13B 0(2) . . . . ?
C64B C65B C66B F13B -179.7(12) . . . . ?
F12B C65B C66B C67B -178.4(12) . . . . ?
C64B C65B C66B C67B 2(2) . . . . ?
F13B C66B C67B F14B 0.8(18) . . . . ?
C65B C66B C67B F14B 178.9(12) . . . . ?
F13B C66B C67B C68B 179.0(11) . . . . ?
C65B C66B C67B C68B -3(2) . . . . ?
F14B C67B C68B F15B -0.7(18) . . . . ?
C66B C67B C68B F15B -179.0(11) . . . . ?
F14B C67B C68B C63B -178.8(11) . . . . ?
C66B C67B C68B C63B 2.9(19) . . . . ?
C64B C63B C68B F15B 179.6(11) . . . . ?
C11B C63B C68B F15B 1.4(18) . . . . ?
C64B C63B C68B C67B -2.3(19) . . . . ?
C11B C63B C68B C67B 179.5(12) . . . . ?
C17B C16B C69B C74B -99.6(15) . . . . ?
C15B C16B C69B C74B 86.8(15) . . . . ?
C17B C16B C69B C70B 77.0(15) . . . . ?
C15B C16B C69B C70B -96.6(14) . . . . ?
C74B C69B C70B C71B 1.9(19) . . . . ?
C16B C69B C70B C71B -175.0(13) . . . . ?
C74B C69B C70B F16B 175.0(11) . . . . ?
C16B C69B C70B F16B -1.9(18) . . . . ?
F16B C70B C71B F17B 3(2) . . . . ?
C69B C70B C71B F17B 176.2(12) . . . . ?
F16B C70B C71B C72B -176.5(12) . . . . ?
C69B C70B C71B C72B -4(2) . . . . ?
C70B C71B C72B F18B 179.1(13) . . . . ?
F17B C71B C72B F18B -0.7(19) . . . . ?
C70B C71B C72B C73B 2(2) . . . . ?
F17B C71B C72B C73B -178.3(12) . . . . ?
F18B C72B C73B F19B 0(2) . . . . ?
C71B C72B C73B F19B 177.2(13) . . . . ?
F18B C72B C73B C74B -175.5(13) . . . . ?
C71B C72B C73B C74B 2(2) . . . . ?
C70B C69B C74B C73B 2(2) . . . . ?
C16B C69B C74B C73B 178.6(13) . . . . ?
C70B C69B C74B F20B 177.7(11) . . . . ?
C16B C69B C74B F20B -5.5(19) . . . . ?
F19B C73B C74B C69B -178.8(13) . . . . ?
C72B C73B C74B C69B -4(2) . . . . ?
F19B C73B C74B F20B 5(2) . . . . ?
C72B C73B C74B F20B -179.8(13) . . . . ?
C20B C21B C75B C76B 121.2(15) . . . . ?
C22B C21B C75B C76B -61.4(17) . . . . ?
C20B C21B C75B C80B -56.0(18) . . . . ?
C22B C21B C75B C80B 121.4(16) . . . . ?
C80B C75B C76B F21B -178.1(13) . . . . ?
C21B C75B C76B F21B 5(2) . . . . ?
C80B C75B C76B C77B 1(2) . . . . ?
C21B C75B C76B C77B -176.7(14) . . . . ?
F21B C76B C77B F22B 1(2) . . . . ?
C75B C76B C77B F22B -177.5(13) . . . . ?
F21B C76B C77B C78B -179.2(14) . . . . ?
C75B C76B C77B C78B 2(2) . . . . ?
F22B C77B C78B F23B -1(2) . . . . ?
C76B C77B C78B F23B 179.4(13) . . . . ?
F22B C77B C78B C79B 174.5(14) . . . . ?
C76B C77B C78B C79B -5(3) . . . . ?
F23B C78B C79B F24B -6(2) . . . . ?
C77B C78B C79B F24B 178.9(15) . . . . ?
F23B C78B C79B C80B -179.1(16) . . . . ?
C77B C78B C79B C80B 5(3) . . . . ?
F24B C79B C80B F25B 4(2) . . . . ?
C78B C79B C80B F25B 177.4(15) . . . . ?
F24B C79B C80B C75B -176.2(15) . . . . ?
C78B C79B C80B C75B -3(3) . . . . ?
C76B C75B C80B F25B 179.5(13) . . . . ?
C21B C75B C80B F25B -3(2) . . . . ?
C76B C75B C80B C79B 0(2) . . . . ?
C21B C75B C80B C79B 177.0(15) . . . . ?
C27B C26B C81B C82B 64(2) . . . . ?
C25B C26B C81B C82B -115.1(16) . . . . ?
C27B C26B C81B C86B -121.8(17) . . . . ?
C25B C26B C81B C86B 58.8(19) . . . . ?
C86B C81B C82B F26B -175.5(14) . . . . ?
C26B C81B C82B F26B -1(2) . . . . ?
C86B C81B C82B C83B 4(2) . . . . ?
C26B C81B C82B C83B 178.4(13) . . . . ?
F26B C82B C83B C84B 179.8(13) . . . . ?
C81B C82B C83B C84B 0(2) . . . . ?
F26B C82B C83B F27B -1.7(19) . . . . ?
C81B C82B C83B F27B 178.9(14) . . . . ?
F27B C83B C84B F28B 2(2) . . . . ?
C82B C83B C84B F28B -179.7(13) . . . . ?
F27B C83B C84B C85B 173.9(15) . . . . ?
C82B C83B C84B C85B -8(2) . . . . ?
C83B C84B C85B C86B 10(3) . . . . ?
F28B C84B C85B C86B -178.0(15) . . . . ?
C83B C84B C85B F29B -167.4(16) . . . . ?
F28B C84B C85B F29B 5(3) . . . . ?
C82B C81B C86B F30B 175.5(15) . . . . ?
C26B C81B C86B F30B 1(3) . . . . ?
C82B C81B C86B C85B -1(3) . . . . ?
C26B C81B C86B C85B -176.0(17) . . . . ?
C84B C85B C86B C81B -5(3) . . . . ?
F29B C85B C86B C81B 171.9(17) . . . . ?
C84B C85B C86B F30B 177.7(16) . . . . ?
F29B C85B C86B F30B -5(3) . . . . ?
C30B C31B C87B C88B 110.5(15) . . . . ?
C32B C31B C87B C88B -70.5(16) . . . . ?
C30B C31B C87B C92B -72.1(17) . . . . ?
C32B C31B C87B C92B 106.9(15) . . . . ?
C92B C87B C88B F31B 174.6(13) . . . . ?
C31B C87B C88B F31B -7.9(14) . . . . ?
C92B C87B C88B C89B 0.0 . . . . ?
C31B C87B C88B C89B 177.5(12) . . . . ?
F31B C88B C89B F32B -0.4(14) . . . . ?
C87B C88B C89B F32B 174.1(13) . . . . ?
F31B C88B C89B C90B -174.5(13) . . . . ?
C87B C88B C89B C90B 0.0 . . . . ?
F32B C89B C90B F33B 8.4(16) . . . . ?
C88B C89B C90B F33B -178.3(14) . . . . ?
F32B C89B C90B C91B -173.3(14) . . . . ?
C88B C89B C90B C91B 0.0 . . . . ?
F33B C90B C91B F34B -5.2(15) . . . . ?
C89B C90B C91B F34B 176.4(14) . . . . ?
F33B C90B C91B C92B 178.3(13) . . . . ?
C89B C90B C91B C92B 0.0 . . . . ?
F34B C91B C92B F35B 1.1(14) . . . . ?
C90B C91B C92B F35B 177.7(14) . . . . ?
F34B C91B C92B C87B -176.6(13) . . . . ?
C90B C91B C92B C87B 0.0 . . . . ?
C88B C87B C92B F35B -177.7(14) . . . . ?
C31B C87B C92B F35B 4.9(14) . . . . ?
C88B C87B C92B C91B 0.0 . . . . ?
C31B C87B C92B C91B -177.4(12) . . . . ?
C37B C36B C93B C94B -109.0(14) . . . . ?
C35B C36B C93B C94B 76.0(17) . . . . ?
C37B C36B C93B C98B 77.1(15) . . . . ?
C35B C36B C93B C98B -97.9(14) . . . . ?
C98B C93B C94B F36B -178.4(12) . . . . ?
C36B C93B C94B F36B 8(2) . . . . ?
C98B C93B C94B C95B -2.0(19) . . . . ?
C36B C93B C94B C95B -176.1(12) . . . . ?
F36B C94B C95B F37B -1(2) . . . . ?
C93B C94B C95B F37B -177.9(13) . . . . ?
F36B C94B C95B C96B 178.4(14) . . . . ?
C93B C94B C95B C96B 2(2) . . . . ?
F37B C95B C96B C97B -179.2(14) . . . . ?
C94B C95B C96B C97B 1(2) . . . . ?
F37B C95B C96B F38B -2(2) . . . . ?
C94B C95B C96B F38B 177.9(12) . . . . ?
C95B C96B C97B F39B 178.0(14) . . . . ?
F38B C96B C97B F39B 1(2) . . . . ?
C95B C96B C97B C98B -4(2) . . . . ?
F38B C96B C97B C98B 179.4(11) . . . . ?
C96B C97B C98B F40B 179.4(12) . . . . ?
F39B C97B C98B F40B -2.2(18) . . . . ?
C96B C97B C98B C93B 3(2) . . . . ?
F39B C97B C98B C93B -178.1(11) . . . . ?
C94B C93B C98B F40B -176.5(11) . . . . ?
C36B C93B C98B F40B -2.2(17) . . . . ?
C94B C93B C98B C97B -0.8(18) . . . . ?
C36B C93B C98B C97B 173.5(11) . . . . ?
C40B C41B C99B C204 -104.4(12) . . . . ?
C42B C41B C99B C204 77.2(12) . . . . ?
C40B C41B C99B C200 80.0(12) . . . . ?
C42B C41B C99B C200 -98.4(11) . . . . ?
C204 C99B C200 F41B 179.1(9) . . . . ?
C41B C99B C200 F41B -5.1(15) . . . . ?
C204 C99B C200 C201 -1.5(15) . . . . ?
C41B C99B C200 C201 174.3(9) . . . . ?
F41B C200 C201 F42B 0.9(14) . . . . ?
C99B C200 C201 F42B -178.5(9) . . . . ?
F41B C200 C201 C202 179.8(9) . . . . ?
C99B C200 C201 C202 0.4(15) . . . . ?
F42B C201 C202 F43B -0.1(14) . . . . ?
C200 C201 C202 F43B -179.0(9) . . . . ?
F42B C201 C202 C203 -179.6(10) . . . . ?
C200 C201 C202 C203 1.5(16) . . . . ?
F43B C202 C203 F44B 2.5(16) . . . . ?
C201 C202 C203 F44B -178.0(10) . . . . ?
F43B C202 C203 C204 178.4(10) . . . . ?
C201 C202 C203 C204 -2.1(17) . . . . ?
F44B C203 C204 F45B -1.2(17) . . . . ?
C202 C203 C204 F45B -176.9(10) . . . . ?
F44B C203 C204 C99B 176.6(11) . . . . ?
C202 C203 C204 C99B 0.9(18) . . . . ?
C200 C99B C204 F45B 178.6(9) . . . . ?
C41B C99B C204 F45B 2.7(15) . . . . ?
C200 C99B C204 C203 0.9(17) . . . . ?
C41B C99B C204 C203 -175.0(11) . . . . ?
C47B C46B C205 C210 -74.3(16) . . . . ?
C45B C46B C205 C210 106.7(13) . . . . ?
C47B C46B C205 C206 105.4(12) . . . . ?
C45B C46B C205 C206 -73.6(14) . . . . ?
C210 C205 C206 F46B 178.1(11) . . . . ?
C46B C205 C206 F46B -1.7(16) . . . . ?
C210 C205 C206 C207 -1.7(17) . . . . ?
C46B C205 C206 C207 178.6(10) . . . . ?
F46B C206 C207 F47B 2.2(17) . . . . ?
C205 C206 C207 F47B -178.1(10) . . . . ?
F46B C206 C207 C208 -178.3(11) . . . . ?
C205 C206 C207 C208 1.5(17) . . . . ?
F47B C207 C208 C209 177.1(13) . . . . ?
C206 C207 C208 C209 -2(2) . . . . ?
F47B C207 C208 F48B -0.3(18) . . . . ?
C206 C207 C208 F48B -179.9(10) . . . . ?
C207 C208 C209 F49B 177.8(14) . . . . ?
F48B C208 C209 F49B -5(2) . . . . ?
C207 C208 C209 C210 3(2) . . . . ?
F48B C208 C209 C210 -179.2(12) . . . . ?
C206 C205 C210 F50B 179.9(11) . . . . ?
C46B C205 C210 F50B -0.4(19) . . . . ?
C206 C205 C210 C209 2.6(19) . . . . ?
C46B C205 C210 C209 -177.7(12) . . . . ?
C208 C209 C210 F50B 179.3(13) . . . . ?
F49B C209 C210 F50B 4(2) . . . . ?
C208 C209 C210 C205 -3(2) . . . . ?
F49B C209 C210 C205 -178.3(13) . . . . ?


# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.390 -0.031 0.285 309 45 ' '
2 0.886 0.015 0.364 101 0 ' '
3 0.117 -0.015 0.636 103 0 ' '
4 0.611 0.031 0.715 307 45 ' '
5 0.424 0.186 0.973 198 0 ' '
6 0.019 0.083 0.833 7 -1 ' '
7 0.128 0.116 0.728 36 0 ' '
8 0.939 0.225 0.981 175 1 ' '
9 0.439 0.275 0.481 175 1 ' '
10 -0.076 0.314 0.473 198 -1 ' '
11 0.628 0.384 0.228 36 0 ' '
12 0.110 0.469 0.215 309 45 ' '
13 0.383 0.485 0.864 103 0 ' '
14 0.519 0.417 0.333 7 -1 ' '
15 0.889 0.531 0.785 307 45 ' '
16 0.614 0.516 0.136 101 0 ' '
17 0.076 0.686 0.527 198 0 ' '
18 0.481 0.583 0.667 7 -1 ' '
19 0.372 0.616 0.772 36 0 ' '
20 0.561 0.725 0.519 175 1 ' '
21 1.061 0.775 1.019 175 1 ' '
22 0.576 0.814 1.027 198 0 ' '
23 0.872 0.883 0.272 36 0 ' '
24 0.981 0.917 0.167 7 -1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
PLATON/SQUEEZE was used to correct the diffraction data for the 
contribution from disordered lattice solvent (acetonitrile). 
The solvent accessible void volume per unit 
cell was 3312 Å³ and Electron Count/unit Cell was 186 eÅ⁻³, 
estimated by PLATON. This electron count corresponds to eight 
acetonitrile molecules in the unit cell. However, they have been 
included in SFAC and UNIT instructions to get the correct molecular 
formula of the asymmetric unit, including formula weight, 
crystal density and F(000). 
;


_refine_diff_density_max         1.262
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.127


