# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1856649'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H28 Br2'
_chemical_formula_sum            'C42 H28 Br2'
_chemical_formula_weight         692.46

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'
Br Br -0.2901 2.4595 '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                   9.928(2)
_cell_length_b                   11.964(3)
_cell_length_c                   13.330(4)
_cell_angle_alpha                91.365(8)
_cell_angle_beta                 90.705(8)
_cell_angle_gamma                93.476(6)
_cell_volume                     1579.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4597
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      19.2

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.596
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
SADABS. G. M. Sheldrick. Apex II release 2010, Bruker AXS, Inc.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30260
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.528
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5777
_reflns_number_gt                3325
_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       'Apex II release 2010, Bruker AXS, Inc.'
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'

_computing_structure_solution    
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_computing_structure_refinement  'Shelxl-2014/7, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'





_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)+(0.0785P)²+2.1969P] 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         5777
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1819
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 -0.1314(6) 0.5691(5) 0.2952(5) 0.0565(17) Uani 1 1 d . . . . .
C2 C -0.2451(6) 0.6149(5) 0.2617(5) 0.0574(16) Uani 1 1 d . . . . .
H2 H -0.3108 0.5715 0.2256 0.069 Uiso 1 1 calc R U . . .
C3 C -0.2614(5) 0.7278(5) 0.2823(4) 0.0462(14) Uani 1 1 d . . . . .
H3 H -0.3389 0.7597 0.2596 0.055 Uiso 1 1 calc R U . . .
C4 C -0.1647(5) 0.7937(4) 0.3359(4) 0.0391(13) Uani 1 1 d . . . . .
C5 C -0.0514(6) 0.7427(5) 0.3715(5) 0.0523(15) Uani 1 1 d . . . . .
H5 H 0.0142 0.7847 0.4089 0.063 Uiso 1 1 calc R U . . .
C6 C -0.0357(6) 0.6305(6) 0.3518(5) 0.0631(18) Uani 1 1 d . . . . .
H6 H 0.0392 0.5967 0.3768 0.076 Uiso 1 1 calc R U . . .
C7 C -0.1847(5) 0.9134(4) 0.3574(4) 0.0391(13) Uani 1 1 d . . . . .
C8 C -0.3100(5) 0.9431(5) 0.3946(4) 0.0450(14) Uani 1 1 d . . . . .
H8 H -0.3790 0.8879 0.4019 0.054 Uiso 1 1 calc R U . . .
C9 C -0.3323(6) 1.0532(5) 0.4204(4) 0.0535(16) Uani 1 1 d . . . . .
H9 H -0.4156 1.0714 0.4452 0.064 Uiso 1 1 calc R U . . .
C10 C -0.2315(6) 1.1354(5) 0.4095(5) 0.0574(16) Uani 1 1 d . . . . .
H10 H -0.2460 1.2092 0.4279 0.069 Uiso 1 1 calc R U . . .
C11 C -0.1094(6) 1.1088(5) 0.3713(5) 0.0528(15) Uani 1 1 d . . . . .
H11 H -0.0420 1.1653 0.3633 0.063 Uiso 1 1 calc R U . . .
C12 C -0.0843(5) 0.9987(4) 0.3444(4) 0.0396(13) Uani 1 1 d . . . . .
C13 C 0.0499(5) 0.9788(4) 0.3000(4) 0.0343(12) Uani 1 1 d . . . . .
C14 C 0.0629(5) 0.9287(4) 0.2060(4) 0.0374(13) Uani 1 1 d . . . . .
H14 H -0.0141 0.9014 0.1708 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1881(5) 0.9187(4) 0.1637(4) 0.0357(12) Uani 1 1 d . . . . .
H15 H 0.1935 0.8847 0.1005 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3061(5) 0.9581(4) 0.2132(4) 0.0327(12) Uani 1 1 d . . . . .
C17 C 0.2921(5) 1.0061(4) 0.3091(4) 0.0416(13) Uani 1 1 d . . . . .
H17 H 0.3691 1.0310 0.3455 0.050 Uiso 1 1 calc R U . . .
C18 C 0.1681(5) 1.0172(4) 0.3507(4) 0.0449(14) Uani 1 1 d . . . . .
H18 H 0.1625 1.0510 0.4139 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4417(5) 0.9551(4) 0.1681(4) 0.0345(12) Uani 1 1 d . . . . .
C20 C 0.5250(6) 1.0532(5) 0.1738(4) 0.0475(14) Uani 1 1 d . . . . .
H20 H 0.4942 1.1158 0.2069 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6514(6) 1.0605(5) 0.1321(5) 0.0547(16) Uani 1 1 d . . . . .
H21 H 0.7047 1.1271 0.1367 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6978(6) 0.9676(6) 0.0831(5) 0.0550(16) Uani 1 1 d . . . . .
H22 H 0.7829 0.9713 0.0547 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6186(5) 0.8706(5) 0.0767(4) 0.0460(14) Uani 1 1 d . . . . .
H23 H 0.6501 0.8091 0.0423 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4909(5) 0.8611(4) 0.1204(4) 0.0354(12) Uani 1 1 d . . . . .
C25 C 0.4163(5) 0.7489(4) 0.1129(4) 0.0353(12) Uani 1 1 d . . . . .
C26 C 0.3517(5) 0.7005(4) 0.1952(4) 0.0381(13) Uani 1 1 d . . . . .
H26 H 0.3517 0.7403 0.2560 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2876(5) 0.5941(4) 0.1881(4) 0.0389(13) Uani 1 1 d . . . . .
H27 H 0.2452 0.5640 0.2440 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2858(5) 0.5324(4) 0.0994(4) 0.0394(13) Uani 1 1 d . . . . .
C29 C 0.3483(6) 0.5796(5) 0.0173(4) 0.0481(15) Uani 1 1 d . . . . .
H29 H 0.3478 0.5399 -0.0435 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4116(6) 0.6855(5) 0.0252(4) 0.0477(15) Uani 1 1 d . . . . .
H30 H 0.4529 0.7153 -0.0312 0.057 Uiso 1 1 calc R U . . .
C31 C 0.2100(5) 0.4182(4) 0.0871(4) 0.0389(13) Uani 1 1 d . . . . .
C32 C 0.1248(6) 0.4009(5) 0.0040(4) 0.0528(15) Uani 1 1 d . . . . .
H32 H 0.1200 0.4573 -0.0425 0.063 Uiso 1 1 calc R U . . .
C33 C 0.0469(6) 0.3019(5) -0.0113(5) 0.0617(18) Uani 1 1 d . . . . .
H33 H -0.0088 0.2918 -0.0678 0.074 Uiso 1 1 calc R U . . .
C34 C 0.0526(6) 0.2188(5) 0.0575(5) 0.0587(17) Uani 1 1 d . . . . .
H34 H -0.0010 0.1528 0.0486 0.070 Uiso 1 1 calc R U . . .
C35 C 0.1381(6) 0.2334(5) 0.1401(4) 0.0469(14) Uani 1 1 d . . . . .
H35 H 0.1434 0.1758 0.1853 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2169(5) 0.3334(4) 0.1568(4) 0.0421(13) Uani 1 1 d . . . . .
C37 C 0.3029(5) 0.3419(4) 0.2495(4) 0.0387(13) Uani 1 1 d . . . . .
C38 C 0.4413(6) 0.3651(5) 0.2471(4) 0.0450(14) Uani 1 1 d . . . . .
H38 H 0.4822 0.3809 0.1862 0.054 Uiso 1 1 calc R U . . .
C39 C 0.5195(6) 0.3652(5) 0.3331(4) 0.0484(15) Uani 1 1 d . . . . .
H39 H 0.6126 0.3785 0.3300 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4589(6) 0.3455(5) 0.4239(4) 0.0470(14) Uani 1 1 d . . . . .
C41 C 0.3226(6) 0.3242(5) 0.4291(5) 0.0561(16) Uani 1 1 d . . . . .
H41 H 0.2820 0.3118 0.4907 0.067 Uiso 1 1 calc R U . . .
C42 C 0.2466(6) 0.3213(5) 0.3431(5) 0.0549(16) Uani 1 1 d . . . . .
H42 H 0.1541 0.3049 0.3469 0.066 Uiso 1 1 calc R U . . .
Br1 Br -0.10631(8) 0.41599(6) 0.26058(8) 0.0939(4) Uani 1 1 d . . . . .
Br2 Br 0.56555(7) 0.35099(6) 0.54347(5) 0.0709(3) 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 1.359(9) . ?
C1 C6 1.372(9) . ?
C1 Br1 1.910(6) . ?
C2 C3 1.392(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(7) . ?
C4 C7 1.479(7) . ?
C5 C6 1.381(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.398(7) . ?
C7 C8 1.407(7) . ?
C8 C9 1.385(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.494(7) . ?
C13 C14 1.387(7) . ?
C13 C18 1.394(7) . ?
C14 C15 1.382(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(7) . ?
C16 C19 1.484(7) . ?
C17 C18 1.369(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.394(7) . ?
C19 C24 1.395(7) . ?
C20 C21 1.378(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.402(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.494(7) . ?
C25 C30 1.377(7) . ?
C25 C26 1.397(7) . ?
C26 C27 1.389(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(7) . ?
C28 C31 1.524(7) . ?
C29 C30 1.380(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.389(7) . ?
C31 C36 1.395(7) . ?
C32 C33 1.385(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.401(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.491(7) . ?
C37 C38 1.386(7) . ?
C37 C42 1.394(8) . ?
C38 C39 1.377(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.377(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.364(8) . ?
C40 Br2 1.900(6) . ?
C41 C42 1.364(8) . ?
C41 H41 0.9300 . ?
C42 H42 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
C2 C1 C6 121.5(6) . . ?
C2 C1 Br1 118.3(5) . . ?
C6 C1 Br1 120.2(5) . . ?
C1 C2 C3 118.8(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 C7 120.5(5) . . ?
C5 C4 C7 121.6(5) . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C6 C5 119.6(6) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C12 C7 C8 118.1(5) . . ?
C12 C7 C4 123.3(5) . . ?
C8 C7 C4 118.6(5) . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 121.3(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 119.5(5) . . ?
C11 C12 C13 117.3(5) . . ?
C7 C12 C13 123.2(5) . . ?
C14 C13 C18 117.4(5) . . ?
C14 C13 C12 122.5(4) . . ?
C18 C13 C12 120.0(5) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 121.6(5) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 116.7(5) . . ?
C15 C16 C19 123.3(5) . . ?
C17 C16 C19 119.9(4) . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 121.3(5) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C20 C19 C24 118.2(5) . . ?
C20 C19 C16 117.4(5) . . ?
C24 C19 C16 124.4(4) . . ?
C21 C20 C19 122.2(6) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C22 C21 C20 119.1(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.8(6) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C23 118.8(5) . . ?
C19 C24 C25 124.3(4) . . ?
C23 C24 C25 116.9(5) . . ?
C30 C25 C26 116.2(5) . . ?
C30 C25 C24 121.8(5) . . ?
C26 C25 C24 122.0(5) . . ?
C27 C26 C25 121.3(5) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 118.3(5) . . ?
C27 C28 C31 122.5(5) . . ?
C29 C28 C31 119.1(5) . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 123.0(5) . . ?
C25 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C32 C31 C36 119.0(5) . . ?
C32 C31 C28 117.3(5) . . ?
C36 C31 C28 123.6(5) . . ?
C33 C32 C31 121.6(6) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 119.5(6) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 119.9(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 121.2(5) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 118.7(5) . . ?
C31 C36 C37 124.3(5) . . ?
C35 C36 C37 117.0(5) . . ?
C38 C37 C42 117.0(5) . . ?
C38 C37 C36 122.5(5) . . ?
C42 C37 C36 120.5(5) . . ?
C39 C38 C37 121.3(5) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 120.7(5) . . ?
C41 C40 Br2 119.6(4) . . ?
C39 C40 Br2 119.7(4) . . ?
C40 C41 C42 119.3(6) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C37 122.2(5) . . ?
C41 C42 H42 118.9 . . ?
C37 C42 H42 118.9 . . ?

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
C6 C1 C2 C3 2.6(9) . . . . ?
Br1 C1 C2 C3 -177.0(4) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C2 C3 C4 C7 -179.7(5) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C7 C4 C5 C6 179.0(5) . . . . ?
C2 C1 C6 C5 -3.2(10) . . . . ?
Br1 C1 C6 C5 176.4(5) . . . . ?
C4 C5 C6 C1 1.2(9) . . . . ?
C3 C4 C7 C12 -134.1(5) . . . . ?
C5 C4 C7 C12 48.2(8) . . . . ?
C3 C4 C7 C8 47.1(7) . . . . ?
C5 C4 C7 C8 -130.6(6) . . . . ?
C12 C7 C8 C9 -1.9(8) . . . . ?
C4 C7 C8 C9 177.0(5) . . . . ?
C7 C8 C9 C10 0.3(8) . . . . ?
C8 C9 C10 C11 1.1(9) . . . . ?
C9 C10 C11 C12 -0.9(9) . . . . ?
C10 C11 C12 C7 -0.8(8) . . . . ?
C10 C11 C12 C13 177.8(5) . . . . ?
C8 C7 C12 C11 2.1(7) . . . . ?
C4 C7 C12 C11 -176.7(5) . . . . ?
C8 C7 C12 C13 -176.3(5) . . . . ?
C4 C7 C12 C13 4.8(8) . . . . ?
C11 C12 C13 C14 -122.3(6) . . . . ?
C7 C12 C13 C14 56.2(7) . . . . ?
C11 C12 C13 C18 53.7(7) . . . . ?
C7 C12 C13 C18 -127.9(6) . . . . ?
C18 C13 C14 C15 -0.8(7) . . . . ?
C12 C13 C14 C15 175.2(5) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C14 C15 C16 C17 1.5(7) . . . . ?
C14 C15 C16 C19 -176.3(4) . . . . ?
C15 C16 C17 C18 -2.3(8) . . . . ?
C19 C16 C17 C18 175.7(5) . . . . ?
C16 C17 C18 C13 1.5(8) . . . . ?
C14 C13 C18 C17 0.1(8) . . . . ?
C12 C13 C18 C17 -176.0(5) . . . . ?
C15 C16 C19 C20 131.3(5) . . . . ?
C17 C16 C19 C20 -46.4(7) . . . . ?
C15 C16 C19 C24 -48.5(7) . . . . ?
C17 C16 C19 C24 133.8(5) . . . . ?
C24 C19 C20 C21 1.6(8) . . . . ?
C16 C19 C20 C21 -178.2(5) . . . . ?
C19 C20 C21 C22 -0.2(9) . . . . ?
C20 C21 C22 C23 0.1(9) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
C20 C19 C24 C23 -2.8(7) . . . . ?
C16 C19 C24 C23 177.0(5) . . . . ?
C20 C19 C24 C25 176.9(5) . . . . ?
C16 C19 C24 C25 -3.3(8) . . . . ?
C22 C23 C24 C19 2.8(8) . . . . ?
C22 C23 C24 C25 -177.0(5) . . . . ?
C19 C24 C25 C30 137.0(5) . . . . ?
C23 C24 C25 C30 -43.3(7) . . . . ?
C19 C24 C25 C26 -45.5(7) . . . . ?
C23 C24 C25 C26 134.2(5) . . . . ?
C30 C25 C26 C27 0.4(7) . . . . ?
C24 C25 C26 C27 -177.3(5) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
C26 C27 C28 C31 -176.6(5) . . . . ?
C27 C28 C29 C30 0.6(8) . . . . ?
C31 C28 C29 C30 176.6(5) . . . . ?
C26 C25 C30 C29 -0.5(8) . . . . ?
C24 C25 C30 C29 177.2(5) . . . . ?
C28 C29 C30 C25 0.0(9) . . . . ?
C27 C28 C31 C32 130.4(6) . . . . ?
C29 C28 C31 C32 -45.5(7) . . . . ?
C27 C28 C31 C36 -46.5(8) . . . . ?
C29 C28 C31 C36 137.7(6) . . . . ?
C36 C31 C32 C33 0.0(9) . . . . ?
C28 C31 C32 C33 -177.0(5) . . . . ?
C31 C32 C33 C34 0.6(10) . . . . ?
C32 C33 C34 C35 -1.5(10) . . . . ?
C33 C34 C35 C36 1.9(9) . . . . ?
C32 C31 C36 C35 0.3(8) . . . . ?
C28 C31 C36 C35 177.1(5) . . . . ?
C32 C31 C36 C37 -179.3(5) . . . . ?
C28 C31 C36 C37 -2.5(8) . . . . ?
C34 C35 C36 C31 -1.3(8) . . . . ?
C34 C35 C36 C37 178.3(5) . . . . ?
C31 C36 C37 C38 -56.7(8) . . . . ?
C35 C36 C37 C38 123.7(6) . . . . ?
C31 C36 C37 C42 126.4(6) . . . . ?
C35 C36 C37 C42 -53.2(7) . . . . ?
C42 C37 C38 C39 1.4(8) . . . . ?
C36 C37 C38 C39 -175.7(5) . . . . ?
C37 C38 C39 C40 -2.1(8) . . . . ?
C38 C39 C40 C41 1.0(9) . . . . ?
C38 C39 C40 Br2 -177.7(4) . . . . ?
C39 C40 C41 C42 0.8(9) . . . . ?
Br2 C40 C41 C42 179.5(5) . . . . ?
C40 C41 C42 C37 -1.5(9) . . . . ?
C38 C37 C42 C41 0.5(9) . . . . ?
C36 C37 C42 C41 177.6(5) . . . . ?

_refine_diff_density_max         1.725
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1856651'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The data crystal scattered poorly.  There was almost no 
observable data past a resolution of 0.90A.
;
_vrf_PLAT026_shelx               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         20 %     
RESPONSE: see above
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01584 Ang.  
RESPONSE: see above
;
_vrf_PLAT412_shelx               
;
PROBLEM: Short Intra XH3 .. XHn     H16    ..  H60B    ..       1.76 Ang.  
RESPONSE: The short contact is a consequence of the geometry of the 
molecule.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H38'
_chemical_formula_sum            'C60 H38'
_chemical_formula_weight         758.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'

_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                   9.859(4)
_cell_length_b                   13.666(4)
_cell_length_c                   14.502(6)
_cell_angle_alpha                91.78(3)
_cell_angle_beta                 96.21(3)
_cell_angle_gamma                110.33(3)
_cell_volume                     1816.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    403
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      69.9

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.597
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed microfocus tube'
_diffrn_measurement_device_type  'Agilent SuperNova with Atlas S2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8555
_diffrn_reflns_av_unetI/netI     0.2587
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.456
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_full        58.934
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5170
_reflns_number_gt                1013
_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       
'CrysAlisPro V 1.171.38.43f, Agilent Technologies'
_computing_cell_refinement       
'CrysAlisPro V 1.171.38.43f, Agilent Technologies'
_computing_data_reduction        
'CrysAlisPro V 1.171.38.43f, Agilent Technologies'

_computing_structure_solution    
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'





_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)+(0.0229P)²] 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         5170
_refine_ls_number_parameters     547
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.2932
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2722
_refine_ls_wR_factor_gt          0.1676
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7978(13) 0.9660(7) 0.2766(7) 0.046(3) Uani 1 1 d . U . . .
C2 C 0.7155(14) 1.0016(8) 0.3309(7) 0.058(3) Uani 1 1 d . U . . .
H2 H 0.706396 1.067327 0.319706 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6448(13) 0.9456(8) 0.4015(7) 0.055(3) Uani 1 1 d . U . . .
H3 H 0.585550 0.971138 0.435629 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6639(12) 0.8482(7) 0.4213(7) 0.038(3) Uani 1 1 d . U . . .
C5 C 0.6057(13) 0.7930(8) 0.4994(7) 0.043(3) Uani 1 1 d . U . . .
C6 C 0.5187(13) 0.8237(7) 0.5538(7) 0.050(3) Uani 1 1 d . U . . .
H6 H 0.484827 0.877892 0.534666 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4795(13) 0.7783(8) 0.6346(7) 0.057(3) Uani 1 1 d . U . . .
H7 H 0.421506 0.803280 0.670443 0.069 Uiso 1 1 calc R U . . .
C8 C 0.5224(12) 0.6966(7) 0.6659(7) 0.044(3) Uani 1 1 d . U . . .
C9 C 0.4913(13) 0.6522(8) 0.7549(8) 0.053(3) Uani 1 1 d . U . . .
C10 C 0.4471(15) 0.7088(9) 0.8277(9) 0.065(4) Uani 1 1 d . U . . .
C11 C 0.3870(15) 0.6586(9) 0.9020(8) 0.062(3) Uani 1 1 d . U . . .
C12 C 0.3757(14) 0.5533(10) 0.9070(8) 0.069(4) Uani 1 1 d . U . . .
H12 H 0.329447 0.516776 0.956340 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4269(14) 0.4991(9) 0.8455(7) 0.055(3) Uani 1 1 d . U . . .
C14 C 0.4999(13) 0.5497(8) 0.7685(8) 0.053(3) Uani 1 1 d . U . . .
C15 C 0.5706(12) 0.5077(8) 0.7069(7) 0.045(3) Uani 1 1 d . U . . .
C16 C 0.6053(12) 0.4198(7) 0.7282(7) 0.048(3) Uani 1 1 d . U . . .
H16 H 0.581237 0.389482 0.785065 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6746(12) 0.3739(8) 0.6691(7) 0.041(3) Uani 1 1 d . U . . .
C18 C 0.7034(13) 0.2782(8) 0.6902(7) 0.048(3) Uani 1 1 d . U . . .
C19 C 0.6648(13) 0.2346(8) 0.7746(8) 0.057(3) Uani 1 1 d . U . . .
H19 H 0.620899 0.265158 0.816794 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6951(14) 0.1435(8) 0.7927(8) 0.062(3) Uani 1 1 d . U . . .
H20 H 0.665989 0.110070 0.847420 0.075 Uiso 1 1 calc R U . . .
C21 C 0.7645(14) 0.1003(8) 0.7354(8) 0.066(4) Uani 1 1 d . U . . .
H21 H 0.788200 0.040839 0.751810 0.079 Uiso 1 1 calc R U . . .
C22 C 0.7986(13) 0.1450(8) 0.6543(8) 0.057(3) Uani 1 1 d . U . . .
H22 H 0.841022 0.113628 0.611901 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7720(13) 0.2371(8) 0.6322(7) 0.048(3) Uani 1 1 d . U . . .
C24 C 0.8159(12) 0.2866(7) 0.5464(7) 0.043(3) Uani 1 1 d . U . . .
C25 C 0.8813(13) 0.2436(8) 0.4823(7) 0.053(3) Uani 1 1 d . U . . .
H25 H 0.898698 0.181033 0.495483 0.063 Uiso 1 1 calc R U . . .
C26 C 0.9210(13) 0.2892(8) 0.4009(7) 0.052(3) Uani 1 1 d . U . . .
H26 H 0.962631 0.257076 0.358499 0.063 Uiso 1 1 calc R U . . .
C27 C 0.8994(12) 0.3835(8) 0.3811(7) 0.047(3) Uani 1 1 d . U . . .
C28 C 0.9437(12) 0.4327(7) 0.2952(7) 0.042(3) Uani 1 1 d . U . . .
C29 C 1.0026(13) 0.3867(8) 0.2304(7) 0.054(3) Uani 1 1 d . U . . .
H29 H 1.011874 0.320892 0.240880 0.065 Uiso 1 1 calc R U . . .
C30 C 1.0485(12) 0.4363(8) 0.1499(7) 0.053(3) Uani 1 1 d . U . . .
H30 H 1.092716 0.406029 0.107707 0.063 Uiso 1 1 calc R U . . .
C31 C 1.0285(13) 0.5301(8) 0.1328(7) 0.055(3) Uani 1 1 d . U . . .
H31 H 1.055379 0.562817 0.077348 0.066 Uiso 1 1 calc R U . . .
C32 C 0.9709(12) 0.5746(8) 0.1946(7) 0.051(3) Uani 1 1 d . U . . .
H32 H 0.961742 0.640225 0.183086 0.061 Uiso 1 1 calc R U . . .
C33 C 0.9230(13) 0.5260(8) 0.2771(7) 0.047(3) Uani 1 1 d . U . . .
C34 C 0.8588(12) 0.5736(8) 0.3423(7) 0.045(3) Uani 1 1 d . U . . .
C35 C 0.8381(12) 0.6686(7) 0.3277(7) 0.043(3) Uani 1 1 d . U . . .
H35 H 0.873578 0.704661 0.275344 0.051 Uiso 1 1 calc R U . . .
C36 C 0.7699(12) 0.7119(7) 0.3845(7) 0.045(3) Uani 1 1 d . U . . .
C37 C 0.7482(13) 0.8117(8) 0.3674(7) 0.045(3) Uani 1 1 d . U . . .
C38 C 0.8149(12) 0.8733(8) 0.2958(7) 0.048(3) Uani 1 1 d . U . . .
H38 H 0.873660 0.848952 0.260106 0.058 Uiso 1 1 calc R U . . .
C39 C 0.6373(12) 0.7029(8) 0.5224(7) 0.043(3) Uani 1 1 d . U . . .
C40 C 0.5928(12) 0.6522(8) 0.6056(7) 0.043(3) Uani 1 1 d . U . . .
C41 C 0.6174(12) 0.5581(8) 0.6263(7) 0.045(3) Uani 1 1 d . U . . .
C42 C 0.6942(12) 0.5162(7) 0.5676(7) 0.042(3) Uani 1 1 d . U . . .
C43 C 0.7394(12) 0.5679(7) 0.4847(7) 0.042(3) Uani 1 1 d . U . . .
C44 C 0.7144(12) 0.6612(7) 0.4643(7) 0.039(3) Uani 1 1 d . U . . .
C45 C 0.7221(12) 0.4253(7) 0.5857(6) 0.038(3) Uani 1 1 d . U . . .
C46 C 0.7878(11) 0.3782(7) 0.5251(7) 0.040(3) Uani 1 1 d . U . . .
C47 C 0.8339(13) 0.4286(8) 0.4421(7) 0.048(3) Uani 1 1 d . U . . .
C48 C 0.8079(11) 0.5239(7) 0.4240(7) 0.039(3) Uani 1 1 d . U . . .
C49 C 0.8809(14) 1.0337(8) 0.2090(8) 0.059(3) Uani 1 1 d . U . . .
C50 C 1.0286(14) 1.0966(8) 0.2351(8) 0.058(3) Uani 1 1 d . U . . .
C51 C 1.1012(14) 1.1545(8) 0.1641(8) 0.060(3) Uani 1 1 d . U . . .
H51 H 1.198169 1.201971 0.180858 0.072 Uiso 1 1 calc R U . . .
C52 C 1.0430(16) 1.1472(10) 0.0749(9) 0.070(4) Uani 1 1 d . U . . .
C53 C 0.8977(16) 1.0877(9) 0.0523(9) 0.078(4) Uani 1 1 d . U . . .
H53 H 0.851192 1.086216 -0.008845 0.093 Uiso 1 1 calc R U . . .
C54 C 0.8177(15) 1.0291(9) 0.1188(8) 0.064(3) Uani 1 1 d . U . . .
C55 C 1.0982(14) 1.1035(8) 0.3331(8) 0.070(4) Uani 1 1 d . U . . .
H55A H 1.075472 1.033006 0.354594 0.105 Uiso 1 1 calc R U . . .
H55B H 1.060736 1.144731 0.373039 0.105 Uiso 1 1 calc R U . . .
H55C H 1.204167 1.137420 0.335812 0.105 Uiso 1 1 calc R U . . .
C56 C 1.1201(17) 1.2127(9) 0.0020(9) 0.101(5) Uani 1 1 d . U . . .
H56A H 1.220342 1.254338 0.028299 0.152 Uiso 1 1 calc R U . . .
H56B H 1.068689 1.259477 -0.018744 0.152 Uiso 1 1 calc R U . . .
H56C H 1.121517 1.166991 -0.051008 0.152 Uiso 1 1 calc R U . . .
C57 C 0.6622(14) 0.9586(9) 0.0878(8) 0.078(4) Uani 1 1 d . U . . .
H57A H 0.657953 0.886051 0.079619 0.117 Uiso 1 1 calc R U . . .
H57B H 0.627121 0.979844 0.028724 0.117 Uiso 1 1 calc R U . . .
H57C H 0.600701 0.963961 0.135053 0.117 Uiso 1 1 calc R U . . .
C58 C 0.4779(14) 0.8230(8) 0.8312(8) 0.070(4) Uani 1 1 d . U . . .
H58A H 0.388248 0.835983 0.810115 0.105 Uiso 1 1 calc R U . . .
H58B H 0.551988 0.855397 0.790697 0.105 Uiso 1 1 calc R U . . .
H58C H 0.513750 0.853074 0.895264 0.105 Uiso 1 1 calc R U . . .
C59 C 0.3272(15) 0.7120(8) 0.9728(8) 0.078(4) Uani 1 1 d . U . . .
H59A H 0.408014 0.758450 1.016966 0.117 Uiso 1 1 calc R U . . .
H59B H 0.260171 0.658845 1.006474 0.117 Uiso 1 1 calc R U . . .
H59C H 0.275031 0.752937 0.940673 0.117 Uiso 1 1 calc R U . . .
C60 C 0.4036(15) 0.3833(8) 0.8635(8) 0.082(5) Uani 1 1 d . U . . .
H60A H 0.335434 0.360057 0.909530 0.123 Uiso 1 1 calc R U . . .
H60B H 0.497205 0.377323 0.887076 0.123 Uiso 1 1 calc R U . . .
H60C H 0.363565 0.339417 0.805272 0.123 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
C1 C38 1.369(14) . ?
C1 C2 1.379(15) . ?
C1 C49 1.480(14) . ?
C2 C3 1.397(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.441(14) . ?
C3 H3 0.9500 . ?
C4 C37 1.398(15) . ?
C4 C5 1.439(13) . ?
C5 C6 1.382(15) . ?
C5 C39 1.413(14) . ?
C6 C7 1.373(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(15) . ?
C7 H7 0.9500 . ?
C8 C40 1.416(15) . ?
C8 C9 1.461(13) . ?
C9 C14 1.450(15) . ?
C9 C10 1.479(16) . ?
C10 C11 1.372(15) . ?
C10 C58 1.480(14) . ?
C11 C12 1.410(16) . ?
C11 C59 1.522(16) . ?
C12 C13 1.385(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.456(14) . ?
C13 C60 1.552(14) . ?
C14 C15 1.413(15) . ?
C15 C16 1.393(15) . ?
C15 C41 1.414(13) . ?
C16 C17 1.409(15) . ?
C16 H16 0.9500 . ?
C17 C45 1.456(12) . ?
C17 C18 1.466(14) . ?
C18 C23 1.356(16) . ?
C18 C19 1.410(13) . ?
C19 C20 1.403(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.363(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.469(13) . ?
C24 C25 1.408(15) . ?
C24 C46 1.409(14) . ?
C25 C26 1.382(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.411(15) . ?
C26 H26 0.9500 . ?
C27 C47 1.394(15) . ?
C27 C28 1.470(12) . ?
C28 C33 1.388(14) . ?
C28 C29 1.397(14) . ?
C29 C30 1.407(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.346(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.432(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.448(15) . ?
C34 C35 1.402(14) . ?
C34 C48 1.435(12) . ?
C35 C36 1.359(15) . ?
C35 H35 0.9500 . ?
C36 C44 1.428(13) . ?
C36 C37 1.476(13) . ?
C37 C38 1.427(12) . ?
C38 H38 0.9500 . ?
C39 C44 1.422(15) . ?
C39 C40 1.444(12) . ?
C40 C41 1.425(15) . ?
C41 C42 1.427(15) . ?
C42 C45 1.390(14) . ?
C42 C43 1.446(12) . ?
C43 C48 1.403(14) . ?
C43 C44 1.415(14) . ?
C45 C46 1.409(14) . ?
C46 C47 1.442(13) . ?
C47 C48 1.439(14) . ?
C49 C54 1.378(16) . ?
C49 C50 1.412(16) . ?
C50 C51 1.420(15) . ?
C50 C55 1.495(15) . ?
C51 C52 1.343(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.376(18) . ?
C52 C56 1.502(14) . ?
C53 C54 1.402(15) . ?
C53 H53 0.9500 . ?
C54 C57 1.509(16) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C38 C1 C2 117.9(9) . . ?
C38 C1 C49 121.3(11) . . ?
C2 C1 C49 120.2(10) . . ?
C1 C2 C3 123.1(10) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 118.5(11) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C37 C4 C3 118.9(9) . . ?
C37 C4 C5 120.4(9) . . ?
C3 C4 C5 120.5(11) . . ?
C6 C5 C39 117.5(9) . . ?
C6 C5 C4 123.1(10) . . ?
C39 C5 C4 119.4(10) . . ?
C7 C6 C5 122.2(11) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 122.0(12) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C40 117.7(9) . . ?
C7 C8 C9 123.1(11) . . ?
C40 C8 C9 119.1(10) . . ?
C14 C9 C8 118.3(11) . . ?
C14 C9 C10 121.0(10) . . ?
C8 C9 C10 120.7(11) . . ?
C11 C10 C9 120.7(11) . . ?
C11 C10 C58 115.8(12) . . ?
C9 C10 C58 123.2(10) . . ?
C10 C11 C12 117.0(13) . . ?
C10 C11 C59 121.7(12) . . ?
C12 C11 C59 121.2(10) . . ?
C13 C12 C11 124.9(11) . . ?
C13 C12 H12 117.6 . . ?
C11 C12 H12 117.6 . . ?
C12 C13 C14 120.9(11) . . ?
C12 C13 C60 116.7(11) . . ?
C14 C13 C60 122.4(11) . . ?
C15 C14 C9 119.3(10) . . ?
C15 C14 C13 126.7(10) . . ?
C9 C14 C13 114.0(12) . . ?
C16 C15 C41 118.6(11) . . ?
C16 C15 C14 120.4(9) . . ?
C41 C15 C14 120.9(10) . . ?
C15 C16 C17 122.8(9) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C45 118.5(10) . . ?
C16 C17 C18 122.2(9) . . ?
C45 C17 C18 119.3(10) . . ?
C23 C18 C19 121.8(11) . . ?
C23 C18 C17 120.4(9) . . ?
C19 C18 C17 117.7(11) . . ?
C20 C19 C18 116.0(12) . . ?
C20 C19 H19 122.0 . . ?
C18 C19 H19 122.0 . . ?
C21 C20 C19 123.4(10) . . ?
C21 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C22 C21 C20 118.1(12) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 C23 121.3(12) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C22 119.2(10) . . ?
C18 C23 C24 120.5(10) . . ?
C22 C23 C24 120.3(11) . . ?
C25 C24 C46 118.2(10) . . ?
C25 C24 C23 122.2(10) . . ?
C46 C24 C23 119.6(11) . . ?
C26 C25 C24 122.4(11) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 119.7(11) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C47 C27 C26 120.0(10) . . ?
C47 C27 C28 120.4(10) . . ?
C26 C27 C28 119.6(11) . . ?
C33 C28 C29 119.3(9) . . ?
C33 C28 C27 119.0(10) . . ?
C29 C28 C27 121.8(10) . . ?
C28 C29 C30 121.0(10) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 119.2(12) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C30 120.1(10) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 122.0(11) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C32 118.3(11) . . ?
C28 C33 C34 120.1(9) . . ?
C32 C33 C34 121.6(10) . . ?
C35 C34 C48 116.2(11) . . ?
C35 C34 C33 122.1(9) . . ?
C48 C34 C33 121.6(10) . . ?
C36 C35 C34 123.4(9) . . ?
C36 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C35 C36 C44 120.7(10) . . ?
C35 C36 C37 122.5(9) . . ?
C44 C36 C37 116.8(10) . . ?
C4 C37 C38 118.9(10) . . ?
C4 C37 C36 120.9(9) . . ?
C38 C37 C36 120.2(11) . . ?
C1 C38 C37 122.6(11) . . ?
C1 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C5 C39 C44 120.5(9) . . ?
C5 C39 C40 120.5(11) . . ?
C44 C39 C40 119.0(10) . . ?
C8 C40 C41 120.4(9) . . ?
C8 C40 C39 119.0(10) . . ?
C41 C40 C39 120.6(11) . . ?
C15 C41 C40 120.2(11) . . ?
C15 C41 C42 119.6(10) . . ?
C40 C41 C42 120.1(9) . . ?
C45 C42 C41 122.0(9) . . ?
C45 C42 C43 119.1(10) . . ?
C41 C42 C43 118.9(9) . . ?
C48 C43 C44 120.1(9) . . ?
C48 C43 C42 119.1(10) . . ?
C44 C43 C42 120.8(10) . . ?
C43 C44 C39 120.5(9) . . ?
C43 C44 C36 118.0(11) . . ?
C39 C44 C36 121.6(9) . . ?
C42 C45 C46 123.0(8) . . ?
C42 C45 C17 118.2(10) . . ?
C46 C45 C17 118.7(10) . . ?
C24 C46 C45 121.3(9) . . ?
C24 C46 C47 119.8(11) . . ?
C45 C46 C47 118.8(10) . . ?
C27 C47 C48 121.8(10) . . ?
C27 C47 C46 119.8(11) . . ?
C48 C47 C46 118.3(11) . . ?
C43 C48 C34 121.4(10) . . ?
C43 C48 C47 121.6(9) . . ?
C34 C48 C47 116.9(11) . . ?
C54 C49 C50 119.9(11) . . ?
C54 C49 C1 120.0(12) . . ?
C50 C49 C1 119.9(11) . . ?
C49 C50 C51 115.7(11) . . ?
C49 C50 C55 120.6(11) . . ?
C51 C50 C55 123.6(12) . . ?
C52 C51 C50 124.8(13) . . ?
C52 C51 H51 117.6 . . ?
C50 C51 H51 117.6 . . ?
C51 C52 C53 117.8(12) . . ?
C51 C52 C56 123.7(14) . . ?
C53 C52 C56 117.9(13) . . ?
C52 C53 C54 120.6(13) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C49 C54 C53 120.8(13) . . ?
C49 C54 C57 121.1(11) . . ?
C53 C54 C57 118.1(12) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C10 C58 H58A 109.5 . . ?
C10 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C10 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C11 C59 H59A 109.5 . . ?
C11 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C11 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C13 C60 H60A 109.5 . . ?
C13 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C13 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C38 C1 C2 C3 -3(2) . . . . ?
C49 C1 C2 C3 -174.3(12) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C2 C3 C4 C37 -2.1(17) . . . . ?
C2 C3 C4 C5 173.6(11) . . . . ?
C37 C4 C5 C6 -178.3(11) . . . . ?
C3 C4 C5 C6 6.1(18) . . . . ?
C37 C4 C5 C39 1.4(17) . . . . ?
C3 C4 C5 C39 -174.2(11) . . . . ?
C39 C5 C6 C7 8.7(18) . . . . ?
C4 C5 C6 C7 -171.6(12) . . . . ?
C5 C6 C7 C8 -1.5(19) . . . . ?
C6 C7 C8 C40 -7.8(19) . . . . ?
C6 C7 C8 C9 175.4(11) . . . . ?
C7 C8 C9 C14 161.6(12) . . . . ?
C40 C8 C9 C14 -15.2(17) . . . . ?
C7 C8 C9 C10 -16(2) . . . . ?
C40 C8 C9 C10 167.0(11) . . . . ?
C14 C9 C10 C11 -12(2) . . . . ?
C8 C9 C10 C11 165.4(13) . . . . ?
C14 C9 C10 C58 161.0(12) . . . . ?
C8 C9 C10 C58 -21(2) . . . . ?
C9 C10 C11 C12 3(2) . . . . ?
C58 C10 C11 C12 -171.3(12) . . . . ?
C9 C10 C11 C59 -174.0(13) . . . . ?
C58 C10 C11 C59 12(2) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C59 C11 C12 C13 179.9(13) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C11 C12 C13 C60 179.9(13) . . . . ?
C8 C9 C14 C15 15.3(18) . . . . ?
C10 C9 C14 C15 -166.9(12) . . . . ?
C8 C9 C14 C13 -162.7(11) . . . . ?
C10 C9 C14 C13 15.2(18) . . . . ?
C12 C13 C14 C15 172.8(13) . . . . ?
C60 C13 C14 C15 -7(2) . . . . ?
C12 C13 C14 C9 -9.5(18) . . . . ?
C60 C13 C14 C9 171.0(11) . . . . ?
C9 C14 C15 C16 167.6(11) . . . . ?
C13 C14 C15 C16 -15(2) . . . . ?
C9 C14 C15 C41 -7.6(18) . . . . ?
C13 C14 C15 C41 170.0(12) . . . . ?
C41 C15 C16 C17 -5.3(18) . . . . ?
C14 C15 C16 C17 179.4(11) . . . . ?
C15 C16 C17 C45 4.9(17) . . . . ?
C15 C16 C17 C18 -176.7(11) . . . . ?
C16 C17 C18 C23 -179.1(11) . . . . ?
C45 C17 C18 C23 -0.8(18) . . . . ?
C16 C17 C18 C19 -2.6(18) . . . . ?
C45 C17 C18 C19 175.8(11) . . . . ?
C23 C18 C19 C20 -3.0(18) . . . . ?
C17 C18 C19 C20 -179.5(11) . . . . ?
C18 C19 C20 C21 3(2) . . . . ?
C19 C20 C21 C22 -4(2) . . . . ?
C20 C21 C22 C23 4(2) . . . . ?
C19 C18 C23 C22 3.5(19) . . . . ?
C17 C18 C23 C22 179.9(11) . . . . ?
C19 C18 C23 C24 -177.6(11) . . . . ?
C17 C18 C23 C24 -1.2(18) . . . . ?
C21 C22 C23 C18 -4(2) . . . . ?
C21 C22 C23 C24 177.1(12) . . . . ?
C18 C23 C24 C25 -177.0(12) . . . . ?
C22 C23 C24 C25 1.9(18) . . . . ?
C18 C23 C24 C46 0.8(17) . . . . ?
C22 C23 C24 C46 179.7(11) . . . . ?
C46 C24 C25 C26 1.3(18) . . . . ?
C23 C24 C25 C26 179.1(11) . . . . ?
C24 C25 C26 C27 1.6(19) . . . . ?
C25 C26 C27 C47 -2.1(18) . . . . ?
C25 C26 C27 C28 179.1(11) . . . . ?
C47 C27 C28 C33 1.7(18) . . . . ?
C26 C27 C28 C33 -179.4(12) . . . . ?
C47 C27 C28 C29 -176.6(12) . . . . ?
C26 C27 C28 C29 2.2(18) . . . . ?
C33 C28 C29 C30 3.5(18) . . . . ?
C27 C28 C29 C30 -178.1(11) . . . . ?
C28 C29 C30 C31 -3.0(18) . . . . ?
C29 C30 C31 C32 2.6(19) . . . . ?
C30 C31 C32 C33 -2.7(19) . . . . ?
C29 C28 C33 C32 -3.5(18) . . . . ?
C27 C28 C33 C32 178.1(11) . . . . ?
C29 C28 C33 C34 178.5(11) . . . . ?
C27 C28 C33 C34 0.1(17) . . . . ?
C31 C32 C33 C28 3.1(19) . . . . ?
C31 C32 C33 C34 -178.9(12) . . . . ?
C28 C33 C34 C35 178.9(11) . . . . ?
C32 C33 C34 C35 1.0(18) . . . . ?
C28 C33 C34 C48 -3.4(18) . . . . ?
C32 C33 C34 C48 178.6(11) . . . . ?
C48 C34 C35 C36 -2.1(17) . . . . ?
C33 C34 C35 C36 175.7(12) . . . . ?
C34 C35 C36 C44 0.0(18) . . . . ?
C34 C35 C36 C37 -179.5(11) . . . . ?
C3 C4 C37 C38 1.3(17) . . . . ?
C5 C4 C37 C38 -174.4(11) . . . . ?
C3 C4 C37 C36 -179.5(11) . . . . ?
C5 C4 C37 C36 4.8(17) . . . . ?
C35 C36 C37 C4 173.0(11) . . . . ?
C44 C36 C37 C4 -6.6(17) . . . . ?
C35 C36 C37 C38 -7.8(18) . . . . ?
C44 C36 C37 C38 172.6(11) . . . . ?
C2 C1 C38 C37 1.8(19) . . . . ?
C49 C1 C38 C37 173.3(11) . . . . ?
C4 C37 C38 C1 -1.2(18) . . . . ?
C36 C37 C38 C1 179.6(11) . . . . ?
C6 C5 C39 C44 174.0(11) . . . . ?
C4 C5 C39 C44 -5.7(17) . . . . ?
C6 C5 C39 C40 -6.5(17) . . . . ?
C4 C5 C39 C40 173.7(11) . . . . ?
C7 C8 C40 C41 -169.6(11) . . . . ?
C9 C8 C40 C41 7.4(17) . . . . ?
C7 C8 C40 C39 9.6(17) . . . . ?
C9 C8 C40 C39 -173.5(11) . . . . ?
C5 C39 C40 C8 -2.6(17) . . . . ?
C44 C39 C40 C8 176.9(11) . . . . ?
C5 C39 C40 C41 176.5(11) . . . . ?
C44 C39 C40 C41 -4.0(17) . . . . ?
C16 C15 C41 C40 -175.7(11) . . . . ?
C14 C15 C41 C40 -0.4(18) . . . . ?
C16 C15 C41 C42 2.0(17) . . . . ?
C14 C15 C41 C42 177.3(11) . . . . ?
C8 C40 C41 C15 0.5(17) . . . . ?
C39 C40 C41 C15 -178.6(11) . . . . ?
C8 C40 C41 C42 -177.2(11) . . . . ?
C39 C40 C41 C42 3.7(17) . . . . ?
C15 C41 C42 C45 1.5(18) . . . . ?
C40 C41 C42 C45 179.3(11) . . . . ?
C15 C41 C42 C43 179.1(11) . . . . ?
C40 C41 C42 C43 -3.2(16) . . . . ?
C45 C42 C43 C48 1.1(16) . . . . ?
C41 C42 C43 C48 -176.5(11) . . . . ?
C45 C42 C43 C44 -179.3(11) . . . . ?
C41 C42 C43 C44 3.0(16) . . . . ?
C48 C43 C44 C39 176.2(10) . . . . ?
C42 C43 C44 C39 -3.4(17) . . . . ?
C48 C43 C44 C36 -4.3(16) . . . . ?
C42 C43 C44 C36 176.1(10) . . . . ?
C5 C39 C44 C43 -176.7(11) . . . . ?
C40 C39 C44 C43 3.8(17) . . . . ?
C5 C39 C44 C36 3.8(17) . . . . ?
C40 C39 C44 C36 -175.7(11) . . . . ?
C35 C36 C44 C43 3.2(17) . . . . ?
C37 C36 C44 C43 -177.2(10) . . . . ?
C35 C36 C44 C39 -177.3(11) . . . . ?
C37 C36 C44 C39 2.3(16) . . . . ?
C41 C42 C45 C46 175.1(11) . . . . ?
C43 C42 C45 C46 -2.5(17) . . . . ?
C41 C42 C45 C17 -1.9(17) . . . . ?
C43 C42 C45 C17 -179.5(10) . . . . ?
C16 C17 C45 C42 -1.2(16) . . . . ?
C18 C17 C45 C42 -179.6(11) . . . . ?
C16 C17 C45 C46 -178.3(11) . . . . ?
C18 C17 C45 C46 3.3(16) . . . . ?
C25 C24 C46 C45 179.7(11) . . . . ?
C23 C24 C46 C45 1.8(17) . . . . ?
C25 C24 C46 C47 -3.6(17) . . . . ?
C23 C24 C46 C47 178.5(10) . . . . ?
C42 C45 C46 C24 179.3(11) . . . . ?
C17 C45 C46 C24 -3.8(16) . . . . ?
C42 C45 C46 C47 2.6(17) . . . . ?
C17 C45 C46 C47 179.5(10) . . . . ?
C26 C27 C47 C48 -179.1(11) . . . . ?
C28 C27 C47 C48 -0.3(18) . . . . ?
C26 C27 C47 C46 -0.3(18) . . . . ?
C28 C27 C47 C46 178.6(11) . . . . ?
C24 C46 C47 C27 3.2(17) . . . . ?
C45 C46 C47 C27 179.9(11) . . . . ?
C24 C46 C47 C48 -177.9(10) . . . . ?
C45 C46 C47 C48 -1.2(16) . . . . ?
C44 C43 C48 C34 2.3(16) . . . . ?
C42 C43 C48 C34 -178.1(11) . . . . ?
C44 C43 C48 C47 -179.4(11) . . . . ?
C42 C43 C48 C47 0.2(16) . . . . ?
C35 C34 C48 C43 0.9(16) . . . . ?
C33 C34 C48 C43 -176.9(11) . . . . ?
C35 C34 C48 C47 -177.5(10) . . . . ?
C33 C34 C48 C47 4.7(16) . . . . ?
C27 C47 C48 C43 178.8(11) . . . . ?
C46 C47 C48 C43 -0.1(17) . . . . ?
C27 C47 C48 C34 -2.9(17) . . . . ?
C46 C47 C48 C34 178.2(10) . . . . ?
C38 C1 C49 C54 97.5(16) . . . . ?
C2 C1 C49 C54 -91.2(15) . . . . ?
C38 C1 C49 C50 -77.5(16) . . . . ?
C2 C1 C49 C50 93.9(15) . . . . ?
C54 C49 C50 C51 1.8(18) . . . . ?
C1 C49 C50 C51 176.8(11) . . . . ?
C54 C49 C50 C55 179.1(12) . . . . ?
C1 C49 C50 C55 -5.9(18) . . . . ?
C49 C50 C51 C52 -5(2) . . . . ?
C55 C50 C51 C52 177.6(12) . . . . ?
C50 C51 C52 C53 7(2) . . . . ?
C50 C51 C52 C56 177.3(13) . . . . ?
C51 C52 C53 C54 -6(2) . . . . ?
C56 C52 C53 C54 -176.6(13) . . . . ?
C50 C49 C54 C53 -1(2) . . . . ?
C1 C49 C54 C53 -175.9(12) . . . . ?
C50 C49 C54 C57 177.0(12) . . . . ?
C1 C49 C54 C57 2.1(19) . . . . ?
C52 C53 C54 C49 3(2) . . . . ?
C52 C53 C54 C57 -175.1(12) . . . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1856650'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data crystal and several others were poorly scattering 
crystals.  Based on preliminary scans, there was very little observable 
data at higher angles.  The data collection strategy was set to 
collect data with higher redundancy at longer exposure times.
;
_vrf_CHEMW03_shelx               
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: A molecule of dichloromethane was disordered and its 
contributions to the scattering factors was removed using SQUEEZE.
;
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The data crystal was poorly scattering with a large percentage 
of 'unobserved data' resulting in a higher than usual Rint value.
;
_vrf_PLAT020_shelx               
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.184 Report
RESPONSE: see above
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3 C34 H18 S2, C H2 Cl2'
_chemical_formula_sum            'C103 H56 Cl2 S6'
_chemical_formula_weight         1556.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   9.2129(16)
_cell_length_b                   21.272(4)
_cell_length_c                   36.423(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.730(11)
_cell_angle_gamma                90
_cell_volume                     7135(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1486
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      17.4

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             3216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.323
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
SADABS. G. M. Sheldrick. Apex II release 2010, Bruker AXS, Inc.
;
_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  'Nonius Kappa CCD with Bruker ApexII detector'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44139
_diffrn_reflns_av_unetI/netI     0.1770
_diffrn_reflns_av_R_equivalents  0.1843
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         22.873
_diffrn_reflns_theta_full        22.873
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             9603
_reflns_number_gt                4755
_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       'Apex II release 2010, Bruker AXS, Inc.'
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'

_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'Shelxl-2014/7, Sheldrick, G. M. 2015'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/Plus, Siemens Analytical'



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 
  A molecules of dichloromethane found to be 
badly disordered near a crystallographic inversion center.  Attempts 
to model the disorder were unsatisfactory.  The contributions to the 
scattering factors due to these solvent molecules were removed by use of 
the utility SQUEEZE (Sluis and Spek, 1990) in PLATON98 (Spek, 1998).  
PLATON98 was used as incorporated in WinGX (Farrugia, 1999).

;

# SQUEEZE RESULTS (Version =  30715)
# 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 -0.020 0.000 0.000 273 95 ' '
2 -0.021 0.500 0.500 273 95 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_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)+(0.0712P)²] 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         9603
_refine_ls_number_parameters     973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1829
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_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 0.4616(7) 0.1218(3) 0.55317(17) 0.0283(16) Uani 1 1 d . . . . .
C2 C 0.5003(7) 0.0667(3) 0.57407(18) 0.0371(18) Uani 1 1 d . . . . .
C3 C 0.5893(7) 0.0701(3) 0.60611(17) 0.0366(18) Uani 1 1 d . . . . .
H3 H 0.6134 0.1099 0.6164 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6415(7) 0.0163(3) 0.62253(18) 0.0410(19) Uani 1 1 d . . . . .
H4 H 0.7026 0.0187 0.6440 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6035(8) -0.0427(3) 0.60728(19) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.6405 -0.0800 0.6184 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5136(7) -0.0467(3) 0.57648(19) 0.0392(19) Uani 1 1 d . . . . .
H6 H 0.4887 -0.0868 0.5667 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4576(7) 0.0082(3) 0.55919(17) 0.0313(17) Uani 1 1 d . . . . .
C8 C 0.3567(7) 0.0061(3) 0.52712(17) 0.0322(17) Uani 1 1 d . . . . .
C9 C 0.3026(7) 0.0617(3) 0.51144(16) 0.0279(16) Uani 1 1 d . . . . .
C10 C 0.3755(7) 0.1201(3) 0.52164(17) 0.0312(17) Uani 1 1 d . . . . .
C11 C 0.3840(7) 0.1797(3) 0.50100(17) 0.0283(16) Uani 1 1 d . . . . .
C12 C 0.3352(6) 0.1951(3) 0.46565(17) 0.0293(16) Uani 1 1 d . . . . .
H12 H 0.2858 0.1646 0.4509 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3586(7) 0.2549(3) 0.45202(19) 0.0422(19) Uani 1 1 d . . . . .
H13 H 0.3244 0.2657 0.4280 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4323(8) 0.2992(3) 0.47362(19) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.4452 0.3405 0.4643 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4860(7) 0.2847(3) 0.50764(18) 0.0383(19) Uani 1 1 d . . . . .
H15 H 0.5374 0.3154 0.5219 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4653(7) 0.2249(3) 0.52142(17) 0.0350(18) Uani 1 1 d . . . . .
C17 C 0.3175(7) -0.0517(3) 0.51125(17) 0.0340(17) Uani 1 1 d . . . . .
H17 H 0.3553 -0.0895 0.5216 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2266(7) -0.0547(3) 0.48132(18) 0.0352(18) Uani 1 1 d . . . . .
H18 H 0.2122 -0.0937 0.4691 0.042 Uiso 1 1 calc R U . . .
C19 C 0.1522(7) 0.0001(3) 0.46796(16) 0.0291(16) Uani 1 1 d . . . . .
C20 C 0.1790(7) 0.0578(3) 0.48596(16) 0.0272(16) Uani 1 1 d . . . . .
C21 C 0.0508(7) -0.0041(3) 0.43703(17) 0.0344(17) Uani 1 1 d . . . . .
C22 C 0.0256(7) -0.0594(3) 0.41662(18) 0.0380(18) Uani 1 1 d . . . . .
H22 H 0.0796 -0.0962 0.4228 0.046 Uiso 1 1 calc R U . . .
C23 C -0.0750(7) -0.0616(3) 0.38807(18) 0.0403(19) Uani 1 1 d . . . . .
H23 H -0.0900 -0.0998 0.3750 0.048 Uiso 1 1 calc R U . . .
C24 C -0.1548(8) -0.0088(3) 0.37811(18) 0.0431(19) Uani 1 1 d . . . . .
H24 H -0.2257 -0.0113 0.3587 0.052 Uiso 1 1 calc R U . . .
C25 C -0.1317(7) 0.0470(3) 0.39625(18) 0.0365(18) Uani 1 1 d . . . . .
H25 H -0.1835 0.0836 0.3887 0.044 Uiso 1 1 calc R U . . .
C26 C -0.0317(7) 0.0501(3) 0.42594(17) 0.0326(17) Uani 1 1 d . . . . .
C27 C -0.0126(7) 0.1051(3) 0.44829(17) 0.0324(17) Uani 1 1 d . . . . .
C28 C 0.0778(7) 0.1087(3) 0.47884(17) 0.0301(17) Uani 1 1 d . . . . .
C29 C 0.0412(7) 0.1640(3) 0.50096(17) 0.0298(16) Uani 1 1 d . . . . .
C30 C 0.0897(7) 0.1805(3) 0.53662(18) 0.0349(18) Uani 1 1 d . . . . .
H30 H 0.1597 0.1554 0.5495 0.042 Uiso 1 1 calc R U . . .
C31 C 0.0338(8) 0.2338(3) 0.55267(19) 0.0437(19) Uani 1 1 d . . . . .
H31 H 0.0641 0.2448 0.5770 0.052 Uiso 1 1 calc R U . . .
C32 C -0.0654(8) 0.2713(3) 0.5338(2) 0.046(2) Uani 1 1 d . . . . .
H32 H -0.0985 0.3089 0.5449 0.055 Uiso 1 1 calc R U . . .
C33 C -0.1171(8) 0.2554(3) 0.4994(2) 0.047(2) Uani 1 1 d . . . . .
H33 H -0.1871 0.2808 0.4868 0.057 Uiso 1 1 calc R U . . .
C34 C -0.0640(8) 0.2011(3) 0.48360(18) 0.0397(19) Uani 1 1 d . . . . .
C35 C 0.6333(7) 0.3267(3) 0.64066(17) 0.0342(18) Uani 1 1 d . . . . .
C36 C 0.6669(7) 0.2663(3) 0.6573(2) 0.0347(18) Uani 1 1 d . . . . .
C37 C 0.7647(7) 0.2239(3) 0.64262(18) 0.0363(18) Uani 1 1 d . . . . .
H37 H 0.8041 0.2319 0.6193 0.044 Uiso 1 1 calc R U . . .
C38 C 0.8042(7) 0.1711(3) 0.6613(2) 0.042(2) Uani 1 1 d . . . . .
H38 H 0.8711 0.1426 0.6511 0.050 Uiso 1 1 calc R U . . .
C39 C 0.7470(7) 0.1589(3) 0.6955(2) 0.0412(19) Uani 1 1 d . . . . .
H39 H 0.7748 0.1217 0.7083 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6502(7) 0.1999(3) 0.71102(19) 0.0386(18) Uani 1 1 d . . . . .
H40 H 0.6112 0.1906 0.7343 0.046 Uiso 1 1 calc R U . . .
C41 C 0.6087(7) 0.2562(3) 0.69209(19) 0.0318(17) Uani 1 1 d . . . . .
C42 C 0.5066(7) 0.2994(3) 0.70685(18) 0.0306(17) Uani 1 1 d . . . . .
C43 C 0.4598(7) 0.3532(3) 0.68624(19) 0.0334(18) Uani 1 1 d . . . . .
C44 C 0.5440(8) 0.3704(3) 0.65531(18) 0.0340(17) Uani 1 1 d . . . . .
C45 C 0.5585(7) 0.4318(3) 0.63752(19) 0.0357(18) Uani 1 1 d . . . . .
C46 C 0.5062(7) 0.4912(3) 0.64690(19) 0.0392(19) Uani 1 1 d . . . . .
H46 H 0.4480 0.4958 0.6678 0.047 Uiso 1 1 calc R U . . .
C47 C 0.5382(9) 0.5427(4) 0.6261(2) 0.053(2) Uani 1 1 d . . . . .
H47 H 0.5032 0.5829 0.6332 0.064 Uiso 1 1 calc R U . . .
C48 C 0.6196(9) 0.5376(4) 0.5955(2) 0.057(2) Uani 1 1 d . . . . .
H48 H 0.6356 0.5736 0.5807 0.068 Uiso 1 1 calc R U . . .
C49 C 0.6788(9) 0.4803(4) 0.5858(2) 0.055(2) Uani 1 1 d . . . . .
H49 H 0.7381 0.4768 0.5650 0.066 Uiso 1 1 calc R U . . .
C50 C 0.6494(8) 0.4278(3) 0.6073(2) 0.044(2) Uani 1 1 d . . . . .
C51 C 0.4502(7) 0.2918(3) 0.74280(19) 0.0352(18) Uani 1 1 d . . . . .
H51 H 0.4765 0.2558 0.7569 0.042 Uiso 1 1 calc R U . . .
C52 C 0.3603(7) 0.3349(3) 0.75696(19) 0.0371(18) Uani 1 1 d . . . . .
H52 H 0.3377 0.3323 0.7822 0.045 Uiso 1 1 calc R U . . .
C53 C 0.2988(7) 0.3839(3) 0.7353(2) 0.0348(18) Uani 1 1 d . . . . .
C54 C 0.3380(7) 0.3872(3) 0.69806(19) 0.0326(17) Uani 1 1 d . . . . .
C55 C 0.1968(8) 0.4291(3) 0.7498(2) 0.0410(19) Uani 1 1 d . . . . .
C56 C 0.1655(8) 0.4298(4) 0.7874(2) 0.053(2) Uani 1 1 d . . . . .
H56 H 0.2099 0.3999 0.8036 0.064 Uiso 1 1 calc R U . . .
C57 C 0.0707(9) 0.4736(4) 0.8010(2) 0.061(2) Uani 1 1 d . . . . .
H57 H 0.0479 0.4731 0.8262 0.074 Uiso 1 1 calc R U . . .
C58 C 0.0075(9) 0.5193(4) 0.7774(3) 0.065(3) Uani 1 1 d . . . . .
H58 H -0.0564 0.5499 0.7868 0.078 Uiso 1 1 calc R U . . .
C59 C 0.0374(8) 0.5194(3) 0.7417(3) 0.059(2) Uani 1 1 d . . . . .
H59 H -0.0052 0.5506 0.7261 0.070 Uiso 1 1 calc R U . . .
C60 C 0.1311(8) 0.4742(3) 0.7266(3) 0.050(2) Uani 1 1 d . . . . .
C61 C 0.1524(8) 0.4682(3) 0.6881(2) 0.048(2) Uani 1 1 d . . . . .
C62 C 0.2429(7) 0.4235(3) 0.6733(2) 0.0396(19) Uani 1 1 d . . . . .
C63 C 0.2164(8) 0.4165(3) 0.6335(2) 0.043(2) Uani 1 1 d . . . . .
C64 C 0.2673(8) 0.3727(3) 0.6085(2) 0.048(2) Uani 1 1 d . . . . .
H64 H 0.3349 0.3416 0.6166 0.058 Uiso 1 1 calc R U . . .
C65 C 0.2219(9) 0.3739(4) 0.5726(2) 0.062(2) Uani 1 1 d . . . . .
H65 H 0.2577 0.3434 0.5562 0.075 Uiso 1 1 calc R U . . .
C66 C 0.1238(11) 0.4190(5) 0.5597(3) 0.075(3) Uani 1 1 d . . . . .
H66 H 0.0967 0.4206 0.5343 0.090 Uiso 1 1 calc R U . . .
C67 C 0.0670(9) 0.4608(5) 0.5836(3) 0.077(3) Uani 1 1 d . . . . .
H67 H -0.0039 0.4903 0.5752 0.092 Uiso 1 1 calc R U . . .
C68 C 0.1130(8) 0.4605(3) 0.6207(2) 0.050(2) Uani 1 1 d . . . . .
C69 C 0.6402(7) 0.2993(3) 0.25936(18) 0.0293(17) Uani 1 1 d . . . . .
C70 C 0.6657(7) 0.3030(3) 0.22120(18) 0.0323(17) Uani 1 1 d . . . . .
C71 C 0.7603(7) 0.3488(3) 0.20628(19) 0.0323(17) Uani 1 1 d . . . . .
H71 H 0.7948 0.3827 0.2212 0.039 Uiso 1 1 calc R U . . .
C72 C 0.8017(7) 0.3443(3) 0.17063(19) 0.0373(18) Uani 1 1 d . . . . .
H72 H 0.8663 0.3745 0.1610 0.045 Uiso 1 1 calc R U . . .
C73 C 0.7495(7) 0.2957(3) 0.14849(18) 0.0356(18) Uani 1 1 d . . . . .
H73 H 0.7799 0.2922 0.1239 0.043 Uiso 1 1 calc R U . . .
C74 C 0.6539(7) 0.2525(3) 0.16217(19) 0.0349(18) Uani 1 1 d . . . . .
H74 H 0.6167 0.2206 0.1463 0.042 Uiso 1 1 calc R U . . .
C75 C 0.6092(7) 0.2539(3) 0.19867(18) 0.0280(16) Uani 1 1 d . . . . .
C76 C 0.5086(7) 0.2097(3) 0.21375(18) 0.0294(17) Uani 1 1 d . . . . .
C77 C 0.4678(7) 0.2133(3) 0.25048(18) 0.0281(17) Uani 1 1 d . . . . .
C78 C 0.5533(7) 0.2534(3) 0.27449(17) 0.0290(16) Uani 1 1 d . . . . .
C79 C 0.5781(6) 0.2513(3) 0.31465(17) 0.0287(16) Uani 1 1 d . . . . .
C80 C 0.5374(7) 0.2065(3) 0.34077(18) 0.0336(18) Uani 1 1 d . . . . .
H80 H 0.4835 0.1703 0.3334 0.040 Uiso 1 1 calc R U . . .
C81 C 0.5762(7) 0.2154(3) 0.37697(17) 0.0339(18) Uani 1 1 d . . . . .
H81 H 0.5495 0.1848 0.3945 0.041 Uiso 1 1 calc R U . . .
C82 C 0.6536(7) 0.2680(3) 0.38861(18) 0.0359(18) Uani 1 1 d . . . . .
H82 H 0.6721 0.2747 0.4141 0.043 Uiso 1 1 calc R U . . .
C83 C 0.7034(7) 0.3100(3) 0.36370(18) 0.0365(18) Uani 1 1 d . . . . .
H83 H 0.7625 0.3445 0.3713 0.044 Uiso 1 1 calc R U . . .
C84 C 0.6657(7) 0.3011(3) 0.32726(17) 0.0304(17) Uani 1 1 d . . . . .
C85 C 0.4494(7) 0.1612(3) 0.19162(17) 0.0312(17) Uani 1 1 d . . . . .
H85 H 0.4737 0.1594 0.1665 0.037 Uiso 1 1 calc R U . . .
C86 C 0.3590(7) 0.1172(3) 0.20492(18) 0.0313(17) Uani 1 1 d . . . . .
H86 H 0.3320 0.0822 0.1900 0.038 Uiso 1 1 calc R U . . .
C87 C 0.3042(7) 0.1222(3) 0.24050(18) 0.0260(16) Uani 1 1 d . . . . .
C88 C 0.3490(7) 0.1751(3) 0.26203(17) 0.0295(17) Uani 1 1 d . . . . .
C89 C 0.2071(7) 0.0748(3) 0.25484(18) 0.0285(17) Uani 1 1 d . . . . .
C90 C 0.1649(7) 0.0210(3) 0.23464(18) 0.0330(17) Uani 1 1 d . . . . .
H90 H 0.1985 0.0156 0.2104 0.040 Uiso 1 1 calc R U . . .
C91 C 0.0769(7) -0.0235(3) 0.24904(19) 0.0342(18) Uani 1 1 d . . . . .
H91 H 0.0495 -0.0592 0.2347 0.041 Uiso 1 1 calc R U . . .
C92 C 0.0271(7) -0.0175(3) 0.28438(19) 0.0367(18) Uani 1 1 d . . . . .
H92 H -0.0331 -0.0491 0.2943 0.044 Uiso 1 1 calc R U . . .
C93 C 0.0656(7) 0.0353(3) 0.30533(18) 0.0373(18) Uani 1 1 d . . . . .
H93 H 0.0322 0.0399 0.3296 0.045 Uiso 1 1 calc R U . . .
C94 C 0.1547(7) 0.0817(3) 0.28993(18) 0.0313(17) Uani 1 1 d . . . . .
C95 C 0.1791(7) 0.1412(3) 0.30869(17) 0.0305(17) Uani 1 1 d . . . . .
C96 C 0.2627(7) 0.1881(3) 0.29387(17) 0.0284(16) Uani 1 1 d . . . . .
C97 C 0.2364(7) 0.2481(3) 0.31288(17) 0.0286(16) Uani 1 1 d . . . . .
C98 C 0.2753(7) 0.3096(3) 0.30368(18) 0.0355(18) Uani 1 1 d . . . . .
H98 H 0.3314 0.3176 0.2827 0.043 Uiso 1 1 calc R U . . .
C99 C 0.2309(7) 0.3583(3) 0.32550(19) 0.0349(18) Uani 1 1 d . . . . .
H99 H 0.2561 0.4001 0.3191 0.042 Uiso 1 1 calc R U . . .
C100 C 0.1504(7) 0.3485(3) 0.35671(19) 0.0400(19) Uani 1 1 d . . . . .
H100 H 0.1262 0.3828 0.3720 0.048 Uiso 1 1 calc R U . . .
C101 C 0.1055(7) 0.2880(3) 0.36530(18) 0.0387(19) Uani 1 1 d . . . . .
H101 H 0.0477 0.2803 0.3860 0.046 Uiso 1 1 calc R U . . .
C102 C 0.1473(7) 0.2396(3) 0.34297(18) 0.0305(17) Uani 1 1 d . . . . .
S1 S 0.5373(2) 0.19523(8) 0.56234(5) 0.0397(5) Uani 1 1 d . . . . .
S2 S -0.1250(2) 0.17003(8) 0.44207(5) 0.0394(5) Uani 1 1 d . . . . .
S3 S 0.7253(2) 0.35399(9) 0.60257(5) 0.0486(5) Uani 1 1 d . . . . .
S4 S 0.0473(2) 0.50717(9) 0.65520(7) 0.0649(7) Uani 1 1 d . . . . .
S5 S 0.73043(19) 0.34698(8) 0.29151(5) 0.0371(5) Uani 1 1 d . . . . .
S6 S 0.08702(19) 0.16209(8) 0.34748(5) 0.0364(5) 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 C10 1.376(8) . ?
C1 C2 1.436(8) . ?
C1 S1 1.738(6) . ?
C2 C3 1.408(8) . ?
C2 C7 1.409(9) . ?
C3 C4 1.370(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.416(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.471(8) . ?
C8 C9 1.400(8) . ?
C8 C17 1.401(8) . ?
C9 C20 1.450(8) . ?
C9 C10 1.455(8) . ?
C10 C11 1.476(8) . ?
C11 C12 1.390(8) . ?
C11 C16 1.417(8) . ?
C12 C13 1.386(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.356(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(8) . ?
C15 H15 0.9500 . ?
C16 S1 1.732(6) . ?
C17 C18 1.356(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.429(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.410(8) . ?
C19 C21 1.444(8) . ?
C20 C28 1.448(8) . ?
C21 C22 1.407(8) . ?
C21 C26 1.432(9) . ?
C22 C23 1.373(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.433(8) . ?
C27 C28 1.372(8) . ?
C27 S2 1.737(6) . ?
C28 C29 1.469(8) . ?
C29 C34 1.388(8) . ?
C29 C30 1.405(8) . ?
C30 C31 1.383(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.369(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(9) . ?
C33 H33 0.9500 . ?
C34 S2 1.729(7) . ?
C35 C44 1.362(9) . ?
C35 C36 1.449(9) . ?
C35 S3 1.747(7) . ?
C36 C37 1.393(9) . ?
C36 C41 1.408(9) . ?
C37 C38 1.357(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.429(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.431(9) . ?
C42 C43 1.429(8) . ?
C42 C51 1.432(8) . ?
C43 C54 1.412(9) . ?
C43 C44 1.435(9) . ?
C44 C45 1.465(9) . ?
C45 C46 1.399(9) . ?
C45 C50 1.407(9) . ?
C46 C47 1.369(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.368(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(9) . ?
C49 H49 0.9500 . ?
C50 S3 1.730(7) . ?
C51 C52 1.348(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.415(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.416(9) . ?
C53 C55 1.455(9) . ?
C54 C62 1.459(9) . ?
C55 C60 1.404(9) . ?
C55 C56 1.407(9) . ?
C56 C57 1.379(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.411(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.337(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.415(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.428(10) . ?
C61 C62 1.384(10) . ?
C61 S4 1.729(7) . ?
C62 C63 1.470(9) . ?
C63 C64 1.394(9) . ?
C63 C68 1.406(9) . ?
C64 C65 1.359(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.359(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.404(10) . ?
C67 H67 0.9500 . ?
C68 S4 1.725(8) . ?
C69 C78 1.386(8) . ?
C69 C70 1.419(8) . ?
C69 S5 1.742(6) . ?
C70 C75 1.417(8) . ?
C70 C71 1.426(8) . ?
C71 C72 1.367(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.389(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.376(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.404(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.442(8) . ?
C76 C77 1.403(8) . ?
C76 C85 1.409(8) . ?
C77 C88 1.437(8) . ?
C77 C78 1.439(8) . ?
C78 C79 1.474(8) . ?
C79 C84 1.400(8) . ?
C79 C80 1.407(8) . ?
C80 C81 1.369(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.385(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.364(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.375(8) . ?
C83 H83 0.9500 . ?
C84 S5 1.746(6) . ?
C85 C86 1.353(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.409(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.425(8) . ?
C87 C89 1.455(8) . ?
C88 C96 1.452(9) . ?
C89 C94 1.387(8) . ?
C89 C90 1.410(8) . ?
C90 C91 1.362(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.386(8) . ?
C91 H91 0.9500 . ?
C92 C93 1.398(8) . ?
C92 H92 0.9500 . ?
C93 C94 1.410(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.452(8) . ?
C95 C96 1.380(8) . ?
C95 S6 1.728(7) . ?
C96 C97 1.475(8) . ?
C97 C102 1.400(8) . ?
C97 C98 1.401(8) . ?
C98 C99 1.375(8) . ?
C98 H98 0.9500 . ?
C99 C100 1.392(9) . ?
C99 H99 0.9500 . ?
C100 C101 1.390(9) . ?
C100 H100 0.9500 . ?
C101 C102 1.374(8) . ?
C101 H101 0.9500 . ?
C102 S6 1.749(6) . ?

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
C10 C1 C2 123.3(6) . . ?
C10 C1 S1 113.7(5) . . ?
C2 C1 S1 122.6(5) . . ?
C3 C2 C7 120.8(6) . . ?
C3 C2 C1 121.8(6) . . ?
C7 C2 C1 117.1(6) . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.7(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.9(7) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 117.6(6) . . ?
C2 C7 C8 119.7(6) . . ?
C6 C7 C8 122.7(6) . . ?
C9 C8 C17 119.3(6) . . ?
C9 C8 C7 120.4(6) . . ?
C17 C8 C7 120.2(6) . . ?
C8 C9 C20 118.4(6) . . ?
C8 C9 C10 117.5(6) . . ?
C20 C9 C10 124.1(6) . . ?
C1 C10 C9 119.0(6) . . ?
C1 C10 C11 111.4(5) . . ?
C9 C10 C11 129.3(5) . . ?
C12 C11 C16 118.5(6) . . ?
C12 C11 C10 130.8(6) . . ?
C16 C11 C10 110.5(5) . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.9(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.4(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 120.7(6) . . ?
C15 C16 S1 126.5(5) . . ?
C11 C16 S1 112.8(5) . . ?
C18 C17 C8 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C8 C17 H17 119.4 . . ?
C17 C18 C19 121.0(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 118.4(6) . . ?
C20 C19 C21 121.1(6) . . ?
C18 C19 C21 120.5(6) . . ?
C19 C20 C28 117.8(6) . . ?
C19 C20 C9 118.1(6) . . ?
C28 C20 C9 124.1(6) . . ?
C22 C21 C26 116.5(6) . . ?
C22 C21 C19 123.8(6) . . ?
C26 C21 C19 119.7(6) . . ?
C23 C22 C21 121.7(7) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.2(6) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.8(6) . . ?
C25 C26 C27 122.8(6) . . ?
C21 C26 C27 116.2(6) . . ?
C28 C27 C26 124.6(6) . . ?
C28 C27 S2 113.9(5) . . ?
C26 C27 S2 120.9(5) . . ?
C27 C28 C20 118.3(6) . . ?
C27 C28 C29 110.2(6) . . ?
C20 C28 C29 131.1(6) . . ?
C34 C29 C30 118.5(6) . . ?
C34 C29 C28 112.0(6) . . ?
C30 C29 C28 129.4(6) . . ?
C31 C30 C29 118.9(6) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C32 C31 C30 120.9(7) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 118.0(6) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C33 C34 C29 122.4(6) . . ?
C33 C34 S2 124.9(5) . . ?
C29 C34 S2 112.6(5) . . ?
C44 C35 C36 124.5(6) . . ?
C44 C35 S3 113.4(5) . . ?
C36 C35 S3 121.6(6) . . ?
C37 C36 C41 120.9(6) . . ?
C37 C36 C35 123.2(7) . . ?
C41 C36 C35 115.4(6) . . ?
C38 C37 C36 120.7(7) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.1(7) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 121.0(7) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 119.9(7) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 117.3(6) . . ?
C36 C41 C42 120.9(6) . . ?
C40 C41 C42 121.7(7) . . ?
C43 C42 C41 120.6(6) . . ?
C43 C42 C51 117.2(6) . . ?
C41 C42 C51 122.2(6) . . ?
C54 C43 C42 118.7(7) . . ?
C54 C43 C44 124.2(6) . . ?
C42 C43 C44 117.1(6) . . ?
C35 C44 C43 118.8(6) . . ?
C35 C44 C45 111.8(7) . . ?
C43 C44 C45 129.3(6) . . ?
C46 C45 C50 117.6(6) . . ?
C46 C45 C44 131.3(7) . . ?
C50 C45 C44 111.0(6) . . ?
C47 C46 C45 120.5(7) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 121.3(8) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C48 C49 120.5(8) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 118.5(8) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C49 C50 C45 121.5(7) . . ?
C49 C50 S3 125.9(7) . . ?
C45 C50 S3 112.5(5) . . ?
C52 C51 C42 121.2(7) . . ?
C52 C51 H51 119.4 . . ?
C42 C51 H51 119.4 . . ?
C51 C52 C53 121.8(7) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C54 117.4(6) . . ?
C52 C53 C55 122.4(7) . . ?
C54 C53 C55 120.2(6) . . ?
C43 C54 C53 119.7(6) . . ?
C43 C54 C62 123.4(7) . . ?
C53 C54 C62 116.9(7) . . ?
C60 C55 C56 118.8(7) . . ?
C60 C55 C53 120.2(7) . . ?
C56 C55 C53 121.0(7) . . ?
C57 C56 C55 120.4(8) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 120.1(8) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0(9) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 121.5(9) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C55 C60 C59 119.2(8) . . ?
C55 C60 C61 117.5(7) . . ?
C59 C60 C61 123.0(8) . . ?
C62 C61 C60 123.0(7) . . ?
C62 C61 S4 113.0(6) . . ?
C60 C61 S4 123.2(6) . . ?
C61 C62 C54 118.8(7) . . ?
C61 C62 C63 111.6(6) . . ?
C54 C62 C63 129.3(7) . . ?
C64 C63 C68 117.7(7) . . ?
C64 C63 C62 131.6(6) . . ?
C68 C63 C62 110.5(7) . . ?
C65 C64 C63 121.1(7) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 121.1(9) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C67 C66 C65 119.5(8) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 120.2(8) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C63 120.3(8) . . ?
C67 C68 S4 126.6(7) . . ?
C63 C68 S4 113.0(6) . . ?
C78 C69 C70 123.0(6) . . ?
C78 C69 S5 114.3(5) . . ?
C70 C69 S5 122.4(5) . . ?
C75 C70 C69 117.2(6) . . ?
C75 C70 C71 120.1(6) . . ?
C69 C70 C71 122.2(6) . . ?
C72 C71 C70 120.3(6) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C73 120.1(6) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 120.1(7) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 122.5(6) . . ?
C73 C74 H74 118.7 . . ?
C75 C74 H74 118.7 . . ?
C74 C75 C70 116.8(6) . . ?
C74 C75 C76 123.9(6) . . ?
C70 C75 C76 119.3(6) . . ?
C77 C76 C85 118.4(6) . . ?
C77 C76 C75 121.4(6) . . ?
C85 C76 C75 120.2(6) . . ?
C76 C77 C88 118.4(6) . . ?
C76 C77 C78 117.1(6) . . ?
C88 C77 C78 124.4(6) . . ?
C69 C78 C77 119.2(6) . . ?
C69 C78 C79 110.0(6) . . ?
C77 C78 C79 130.6(6) . . ?
C84 C79 C80 117.0(5) . . ?
C84 C79 C78 111.9(6) . . ?
C80 C79 C78 130.9(6) . . ?
C81 C80 C79 119.3(6) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C80 C81 C82 121.6(6) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 H81 119.2 . . ?
C83 C82 C81 120.4(6) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C82 C83 C84 118.1(6) . . ?
C82 C83 H83 120.9 . . ?
C84 C83 H83 120.9 . . ?
C83 C84 C79 123.2(6) . . ?
C83 C84 S5 124.1(5) . . ?
C79 C84 S5 112.6(5) . . ?
C86 C85 C76 122.3(6) . . ?
C86 C85 H85 118.9 . . ?
C76 C85 H85 118.9 . . ?
C85 C86 C87 121.2(6) . . ?
C85 C86 H86 119.4 . . ?
C87 C86 H86 119.4 . . ?
C86 C87 C88 117.4(6) . . ?
C86 C87 C89 121.2(6) . . ?
C88 C87 C89 121.3(6) . . ?
C87 C88 C77 119.7(6) . . ?
C87 C88 C96 115.7(6) . . ?
C77 C88 C96 124.5(6) . . ?
C94 C89 C90 117.9(6) . . ?
C94 C89 C87 119.5(6) . . ?
C90 C89 C87 122.6(6) . . ?
C91 C90 C89 121.5(7) . . ?
C91 C90 H90 119.3 . . ?
C89 C90 H90 119.3 . . ?
C90 C91 C92 120.7(6) . . ?
C90 C91 H91 119.6 . . ?
C92 C91 H91 119.6 . . ?
C91 C92 C93 119.7(6) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C92 C93 C94 119.1(7) . . ?
C92 C93 H93 120.5 . . ?
C94 C93 H93 120.5 . . ?
C89 C94 C93 121.0(6) . . ?
C89 C94 C95 118.2(6) . . ?
C93 C94 C95 120.4(6) . . ?
C96 C95 C94 121.7(6) . . ?
C96 C95 S6 115.3(5) . . ?
C94 C95 S6 122.4(5) . . ?
C95 C96 C88 120.0(6) . . ?
C95 C96 C97 109.9(6) . . ?
C88 C96 C97 129.9(6) . . ?
C102 C97 C98 117.9(6) . . ?
C102 C97 C96 111.4(6) . . ?
C98 C97 C96 130.5(6) . . ?
C99 C98 C97 118.9(7) . . ?
C99 C98 H98 120.5 . . ?
C97 C98 H98 120.5 . . ?
C98 C99 C100 122.2(6) . . ?
C98 C99 H99 118.9 . . ?
C100 C99 H99 118.9 . . ?
C101 C100 C99 119.5(7) . . ?
C101 C100 H100 120.2 . . ?
C99 C100 H100 120.2 . . ?
C102 C101 C100 118.0(7) . . ?
C102 C101 H101 121.0 . . ?
C100 C101 H101 121.0 . . ?
C101 C102 C97 123.3(6) . . ?
C101 C102 S6 123.7(6) . . ?
C97 C102 S6 112.9(5) . . ?
C16 S1 C1 91.2(3) . . ?
C34 S2 C27 90.8(3) . . ?
C50 S3 C35 90.9(4) . . ?
C68 S4 C61 91.6(4) . . ?
C69 S5 C84 90.5(3) . . ?
C95 S6 C102 90.0(3) . . ?

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
C10 C1 C2 C3 179.6(6) . . . . ?
S1 C1 C2 C3 7.7(9) . . . . ?
C10 C1 C2 C7 5.9(10) . . . . ?
S1 C1 C2 C7 -166.1(5) . . . . ?
C7 C2 C3 C4 2.9(10) . . . . ?
C1 C2 C3 C4 -170.6(6) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
C4 C5 C6 C7 0.4(11) . . . . ?
C3 C2 C7 C6 -3.3(10) . . . . ?
C1 C2 C7 C6 170.6(6) . . . . ?
C3 C2 C7 C8 175.9(6) . . . . ?
C1 C2 C7 C8 -10.2(9) . . . . ?
C5 C6 C7 C2 1.6(10) . . . . ?
C5 C6 C7 C8 -177.6(6) . . . . ?
C2 C7 C8 C9 -0.2(9) . . . . ?
C6 C7 C8 C9 178.9(6) . . . . ?
C2 C7 C8 C17 177.7(6) . . . . ?
C6 C7 C8 C17 -3.2(10) . . . . ?
C17 C8 C9 C20 16.5(9) . . . . ?
C7 C8 C9 C20 -165.5(6) . . . . ?
C17 C8 C9 C10 -163.0(6) . . . . ?
C7 C8 C9 C10 15.0(9) . . . . ?
C2 C1 C10 C9 9.0(10) . . . . ?
S1 C1 C10 C9 -178.3(5) . . . . ?
C2 C1 C10 C11 -165.5(6) . . . . ?
S1 C1 C10 C11 7.1(7) . . . . ?
C8 C9 C10 C1 -19.3(9) . . . . ?
C20 C9 C10 C1 161.2(6) . . . . ?
C8 C9 C10 C11 154.1(6) . . . . ?
C20 C9 C10 C11 -25.4(11) . . . . ?
C1 C10 C11 C12 168.5(6) . . . . ?
C9 C10 C11 C12 -5.4(12) . . . . ?
C1 C10 C11 C16 -6.7(8) . . . . ?
C9 C10 C11 C16 179.4(6) . . . . ?
C16 C11 C12 C13 -4.0(9) . . . . ?
C10 C11 C12 C13 -178.9(6) . . . . ?
C11 C12 C13 C14 0.7(10) . . . . ?
C12 C13 C14 C15 1.9(11) . . . . ?
C13 C14 C15 C16 -1.0(11) . . . . ?
C14 C15 C16 C11 -2.5(10) . . . . ?
C14 C15 C16 S1 174.4(6) . . . . ?
C12 C11 C16 C15 5.0(10) . . . . ?
C10 C11 C16 C15 -179.1(6) . . . . ?
C12 C11 C16 S1 -172.3(5) . . . . ?
C10 C11 C16 S1 3.5(7) . . . . ?
C9 C8 C17 C18 -0.9(10) . . . . ?
C7 C8 C17 C18 -178.9(6) . . . . ?
C8 C17 C18 C19 -8.6(10) . . . . ?
C17 C18 C19 C20 2.0(10) . . . . ?
C17 C18 C19 C21 -177.3(6) . . . . ?
C18 C19 C20 C28 -164.2(6) . . . . ?
C21 C19 C20 C28 15.1(9) . . . . ?
C18 C19 C20 C9 13.5(9) . . . . ?
C21 C19 C20 C9 -167.2(6) . . . . ?
C8 C9 C20 C19 -22.7(9) . . . . ?
C10 C9 C20 C19 156.7(6) . . . . ?
C8 C9 C20 C28 154.8(6) . . . . ?
C10 C9 C20 C28 -25.8(10) . . . . ?
C20 C19 C21 C22 176.2(6) . . . . ?
C18 C19 C21 C22 -4.5(10) . . . . ?
C20 C19 C21 C26 -4.5(9) . . . . ?
C18 C19 C21 C26 174.8(6) . . . . ?
C26 C21 C22 C23 -1.3(10) . . . . ?
C19 C21 C22 C23 178.1(6) . . . . ?
C21 C22 C23 C24 0.6(10) . . . . ?
C22 C23 C24 C25 1.5(11) . . . . ?
C23 C24 C25 C26 -2.8(10) . . . . ?
C24 C25 C26 C21 2.0(10) . . . . ?
C24 C25 C26 C27 -173.7(6) . . . . ?
C22 C21 C26 C25 0.0(9) . . . . ?
C19 C21 C26 C25 -179.4(6) . . . . ?
C22 C21 C26 C27 176.0(6) . . . . ?
C19 C21 C26 C27 -3.4(9) . . . . ?
C25 C26 C27 C28 176.0(6) . . . . ?
C21 C26 C27 C28 0.1(10) . . . . ?
C25 C26 C27 S2 5.5(9) . . . . ?
C21 C26 C27 S2 -170.4(5) . . . . ?
C26 C27 C28 C20 10.7(10) . . . . ?
S2 C27 C28 C20 -178.2(5) . . . . ?
C26 C27 C28 C29 -163.7(6) . . . . ?
S2 C27 C28 C29 7.4(7) . . . . ?
C19 C20 C28 C27 -17.9(9) . . . . ?
C9 C20 C28 C27 164.5(6) . . . . ?
C19 C20 C28 C29 155.1(6) . . . . ?
C9 C20 C28 C29 -22.4(11) . . . . ?
C27 C28 C29 C34 -6.1(8) . . . . ?
C20 C28 C29 C34 -179.5(6) . . . . ?
C27 C28 C29 C30 169.3(6) . . . . ?
C20 C28 C29 C30 -4.2(11) . . . . ?
C34 C29 C30 C31 -1.6(9) . . . . ?
C28 C29 C30 C31 -176.7(6) . . . . ?
C29 C30 C31 C32 -1.6(10) . . . . ?
C30 C31 C32 C33 3.3(11) . . . . ?
C31 C32 C33 C34 -1.6(11) . . . . ?
C32 C33 C34 C29 -1.7(11) . . . . ?
C32 C33 C34 S2 175.0(6) . . . . ?
C30 C29 C34 C33 3.3(10) . . . . ?
C28 C29 C34 C33 179.2(6) . . . . ?
C30 C29 C34 S2 -173.7(5) . . . . ?
C28 C29 C34 S2 2.2(7) . . . . ?
C44 C35 C36 C37 -176.6(6) . . . . ?
S3 C35 C36 C37 -5.4(9) . . . . ?
C44 C35 C36 C41 -4.6(9) . . . . ?
S3 C35 C36 C41 166.5(4) . . . . ?
C41 C36 C37 C38 1.1(9) . . . . ?
C35 C36 C37 C38 172.7(6) . . . . ?
C36 C37 C38 C39 0.1(10) . . . . ?
C37 C38 C39 C40 -0.4(10) . . . . ?
C38 C39 C40 C41 -0.6(10) . . . . ?
C37 C36 C41 C40 -2.1(9) . . . . ?
C35 C36 C41 C40 -174.3(5) . . . . ?
C37 C36 C41 C42 -179.0(6) . . . . ?
C35 C36 C41 C42 8.8(9) . . . . ?
C39 C40 C41 C36 1.8(9) . . . . ?
C39 C40 C41 C42 178.7(6) . . . . ?
C36 C41 C42 C43 1.0(9) . . . . ?
C40 C41 C42 C43 -175.8(5) . . . . ?
C36 C41 C42 C51 -177.3(6) . . . . ?
C40 C41 C42 C51 5.9(9) . . . . ?
C41 C42 C43 C54 166.9(6) . . . . ?
C51 C42 C43 C54 -14.7(8) . . . . ?
C41 C42 C43 C44 -15.1(8) . . . . ?
C51 C42 C43 C44 163.2(5) . . . . ?
C36 C35 C44 C43 -9.7(10) . . . . ?
S3 C35 C44 C43 178.6(4) . . . . ?
C36 C35 C44 C45 166.1(6) . . . . ?
S3 C35 C44 C45 -5.7(7) . . . . ?
C54 C43 C44 C35 -163.0(6) . . . . ?
C42 C43 C44 C35 19.2(9) . . . . ?
C54 C43 C44 C45 22.1(10) . . . . ?
C42 C43 C44 C45 -155.7(6) . . . . ?
C35 C44 C45 C46 -169.1(6) . . . . ?
C43 C44 C45 C46 6.0(11) . . . . ?
C35 C44 C45 C50 6.4(8) . . . . ?
C43 C44 C45 C50 -178.4(6) . . . . ?
C50 C45 C46 C47 2.7(9) . . . . ?
C44 C45 C46 C47 178.1(6) . . . . ?
C45 C46 C47 C48 1.1(10) . . . . ?
C46 C47 C48 C49 -3.7(11) . . . . ?
C47 C48 C49 C50 2.2(11) . . . . ?
C48 C49 C50 C45 1.8(11) . . . . ?
C48 C49 C50 S3 -173.7(6) . . . . ?
C46 C45 C50 C49 -4.2(10) . . . . ?
C44 C45 C50 C49 179.6(6) . . . . ?
C46 C45 C50 S3 171.9(5) . . . . ?
C44 C45 C50 S3 -4.4(7) . . . . ?
C43 C42 C51 C52 -2.1(9) . . . . ?
C41 C42 C51 C52 176.3(6) . . . . ?
C42 C51 C52 C53 10.4(9) . . . . ?
C51 C52 C53 C54 -1.6(9) . . . . ?
C51 C52 C53 C55 177.3(6) . . . . ?
C42 C43 C54 C53 23.7(8) . . . . ?
C44 C43 C54 C53 -154.1(6) . . . . ?
C42 C43 C54 C62 -152.7(6) . . . . ?
C44 C43 C54 C62 29.5(9) . . . . ?
C52 C53 C54 C43 -15.5(9) . . . . ?
C55 C53 C54 C43 165.6(6) . . . . ?
C52 C53 C54 C62 161.2(5) . . . . ?
C55 C53 C54 C62 -17.8(8) . . . . ?
C52 C53 C55 C60 -175.7(6) . . . . ?
C54 C53 C55 C60 3.2(9) . . . . ?
C52 C53 C55 C56 6.4(10) . . . . ?
C54 C53 C55 C56 -174.7(6) . . . . ?
C60 C55 C56 C57 0.8(10) . . . . ?
C53 C55 C56 C57 178.8(6) . . . . ?
C55 C56 C57 C58 -1.8(11) . . . . ?
C56 C57 C58 C59 1.2(11) . . . . ?
C57 C58 C59 C60 0.5(12) . . . . ?
C56 C55 C60 C59 0.9(10) . . . . ?
C53 C55 C60 C59 -177.2(6) . . . . ?
C56 C55 C60 C61 -173.4(6) . . . . ?
C53 C55 C60 C61 8.5(10) . . . . ?
C58 C59 C60 C55 -1.5(11) . . . . ?
C58 C59 C60 C61 172.4(7) . . . . ?
C55 C60 C61 C62 -5.3(10) . . . . ?
C59 C60 C61 C62 -179.3(7) . . . . ?
C55 C60 C61 S4 164.2(5) . . . . ?
C59 C60 C61 S4 -9.8(10) . . . . ?
C60 C61 C62 C54 -9.6(10) . . . . ?
S4 C61 C62 C54 179.9(5) . . . . ?
C60 C61 C62 C63 165.1(6) . . . . ?
S4 C61 C62 C63 -5.4(7) . . . . ?
C43 C54 C62 C61 -162.6(6) . . . . ?
C53 C54 C62 C61 20.9(9) . . . . ?
C43 C54 C62 C63 23.8(10) . . . . ?
C53 C54 C62 C63 -152.7(7) . . . . ?
C61 C62 C63 C64 -170.8(7) . . . . ?
C54 C62 C63 C64 3.2(12) . . . . ?
C61 C62 C63 C68 4.3(8) . . . . ?
C54 C62 C63 C68 178.3(7) . . . . ?
C68 C63 C64 C65 2.1(11) . . . . ?
C62 C63 C64 C65 176.9(7) . . . . ?
C63 C64 C65 C66 0.4(12) . . . . ?
C64 C65 C66 C67 -3.2(13) . . . . ?
C65 C66 C67 C68 3.4(14) . . . . ?
C66 C67 C68 C63 -0.9(13) . . . . ?
C66 C67 C68 S4 -176.7(7) . . . . ?
C64 C63 C68 C67 -1.8(11) . . . . ?
C62 C63 C68 C67 -177.7(7) . . . . ?
C64 C63 C68 S4 174.5(5) . . . . ?
C62 C63 C68 S4 -1.3(7) . . . . ?
C78 C69 C70 C75 -5.7(9) . . . . ?
S5 C69 C70 C75 167.5(5) . . . . ?
C78 C69 C70 C71 -177.2(6) . . . . ?
S5 C69 C70 C71 -4.0(9) . . . . ?
C75 C70 C71 C72 -2.6(9) . . . . ?
C69 C70 C71 C72 168.7(6) . . . . ?
C70 C71 C72 C73 1.2(9) . . . . ?
C71 C72 C73 C74 1.2(9) . . . . ?
C72 C73 C74 C75 -2.4(10) . . . . ?
C73 C74 C75 C70 1.0(9) . . . . ?
C73 C74 C75 C76 179.6(6) . . . . ?
C69 C70 C75 C74 -170.2(5) . . . . ?
C71 C70 C75 C74 1.5(9) . . . . ?
C69 C70 C75 C76 11.0(8) . . . . ?
C71 C70 C75 C76 -177.3(5) . . . . ?
C74 C75 C76 C77 180.0(6) . . . . ?
C70 C75 C76 C77 -1.4(9) . . . . ?
C74 C75 C76 C85 0.3(9) . . . . ?
C70 C75 C76 C85 178.9(5) . . . . ?
C85 C76 C77 C88 -11.0(8) . . . . ?
C75 C76 C77 C88 169.3(5) . . . . ?
C85 C76 C77 C78 166.2(5) . . . . ?
C75 C76 C77 C78 -13.5(8) . . . . ?
C70 C69 C78 C77 -9.4(9) . . . . ?
S5 C69 C78 C77 176.9(4) . . . . ?
C70 C69 C78 C79 165.2(6) . . . . ?
S5 C69 C78 C79 -8.5(7) . . . . ?
C76 C77 C78 C69 18.7(8) . . . . ?
C88 C77 C78 C69 -164.2(6) . . . . ?
C76 C77 C78 C79 -154.6(6) . . . . ?
C88 C77 C78 C79 22.5(10) . . . . ?
C69 C78 C79 C84 8.3(7) . . . . ?
C77 C78 C79 C84 -178.0(6) . . . . ?
C69 C78 C79 C80 -166.8(6) . . . . ?
C77 C78 C79 C80 7.0(11) . . . . ?
C84 C79 C80 C81 4.2(9) . . . . ?
C78 C79 C80 C81 179.1(6) . . . . ?
C79 C80 C81 C82 0.6(10) . . . . ?
C80 C81 C82 C83 -5.3(10) . . . . ?
C81 C82 C83 C84 4.6(10) . . . . ?
C82 C83 C84 C79 0.5(10) . . . . ?
C82 C83 C84 S5 -175.2(5) . . . . ?
C80 C79 C84 C83 -4.9(9) . . . . ?
C78 C79 C84 C83 179.3(6) . . . . ?
C80 C79 C84 S5 171.3(5) . . . . ?
C78 C79 C84 S5 -4.6(7) . . . . ?
C77 C76 C85 C86 -2.3(9) . . . . ?
C75 C76 C85 C86 177.4(6) . . . . ?
C76 C85 C86 C87 8.4(9) . . . . ?
C85 C86 C87 C88 -0.7(9) . . . . ?
C85 C86 C87 C89 -180.0(6) . . . . ?
C86 C87 C88 C77 -12.7(8) . . . . ?
C89 C87 C88 C77 166.6(5) . . . . ?
C86 C87 C88 C96 164.1(5) . . . . ?
C89 C87 C88 C96 -16.6(8) . . . . ?
C76 C77 C88 C87 18.6(8) . . . . ?
C78 C77 C88 C87 -158.4(6) . . . . ?
C76 C77 C88 C96 -157.9(6) . . . . ?
C78 C77 C88 C96 25.1(9) . . . . ?
C86 C87 C89 C94 -179.6(6) . . . . ?
C88 C87 C89 C94 1.2(9) . . . . ?
C86 C87 C89 C90 1.4(9) . . . . ?
C88 C87 C89 C90 -177.8(6) . . . . ?
C94 C89 C90 C91 -0.8(9) . . . . ?
C87 C89 C90 C91 178.2(6) . . . . ?
C89 C90 C91 C92 -0.6(10) . . . . ?
C90 C91 C92 C93 0.9(9) . . . . ?
C91 C92 C93 C94 0.2(9) . . . . ?
C90 C89 C94 C93 1.9(9) . . . . ?
C87 C89 C94 C93 -177.1(6) . . . . ?
C90 C89 C94 C95 -170.7(5) . . . . ?
C87 C89 C94 C95 10.2(9) . . . . ?
C92 C93 C94 C89 -1.6(9) . . . . ?
C92 C93 C94 C95 170.9(6) . . . . ?
C89 C94 C95 C96 -5.6(9) . . . . ?
C93 C94 C95 C96 -178.3(6) . . . . ?
C89 C94 C95 S6 165.4(5) . . . . ?
C93 C94 C95 S6 -7.3(8) . . . . ?
C94 C95 C96 C88 -10.6(9) . . . . ?
S6 C95 C96 C88 177.7(4) . . . . ?
C94 C95 C96 C97 164.4(5) . . . . ?
S6 C95 C96 C97 -7.3(7) . . . . ?
C87 C88 C96 C95 21.2(8) . . . . ?
C77 C88 C96 C95 -162.2(6) . . . . ?
C87 C88 C96 C97 -152.6(6) . . . . ?
C77 C88 C96 C97 24.0(10) . . . . ?
C95 C96 C97 C102 6.5(7) . . . . ?
C88 C96 C97 C102 -179.2(6) . . . . ?
C95 C96 C97 C98 -167.5(6) . . . . ?
C88 C96 C97 C98 6.8(11) . . . . ?
C102 C97 C98 C99 3.2(9) . . . . ?
C96 C97 C98 C99 176.9(6) . . . . ?
C97 C98 C99 C100 0.9(9) . . . . ?
C98 C99 C100 C101 -3.7(10) . . . . ?
C99 C100 C101 C102 2.1(9) . . . . ?
C100 C101 C102 C97 2.2(9) . . . . ?
C100 C101 C102 S6 -174.1(5) . . . . ?
C98 C97 C102 C101 -4.9(9) . . . . ?
C96 C97 C102 C101 -179.7(6) . . . . ?
C98 C97 C102 S6 171.7(4) . . . . ?
C96 C97 C102 S6 -3.1(7) . . . . ?
C15 C16 S1 C1 -176.9(7) . . . . ?
C11 C16 S1 C1 0.3(5) . . . . ?
C10 C1 S1 C16 -4.4(5) . . . . ?
C2 C1 S1 C16 168.3(6) . . . . ?
C33 C34 S2 C27 -175.4(7) . . . . ?
C29 C34 S2 C27 1.6(5) . . . . ?
C28 C27 S2 C34 -5.3(5) . . . . ?
C26 C27 S2 C34 166.1(6) . . . . ?
C49 C50 S3 C35 176.9(7) . . . . ?
C45 C50 S3 C35 1.1(5) . . . . ?
C44 C35 S3 C50 2.7(5) . . . . ?
C36 C35 S3 C50 -169.3(5) . . . . ?
C67 C68 S4 C61 174.7(7) . . . . ?
C63 C68 S4 C61 -1.4(6) . . . . ?
C62 C61 S4 C68 4.0(6) . . . . ?
C60 C61 S4 C68 -166.5(6) . . . . ?
C78 C69 S5 C84 5.2(5) . . . . ?
C70 C69 S5 C84 -168.5(5) . . . . ?
C83 C84 S5 C69 176.0(6) . . . . ?
C79 C84 S5 C69 -0.1(5) . . . . ?
C96 C95 S6 C102 4.8(5) . . . . ?
C94 C95 S6 C102 -166.8(5) . . . . ?
C101 C102 S6 C95 175.9(6) . . . . ?
C97 C102 S6 C95 -0.8(5) . . . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.073



