# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1865257'
_audit_update_record             
;
2018-09-01 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H51.50 Cl6 S5'
_chemical_formula_weight         1349.68

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   21.7713(6)
_cell_length_b                   21.4590(6)
_cell_length_c                   27.4874(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.893(3)
_cell_angle_gamma                90
_cell_volume                     12825.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    123

_cell_measurement_reflns_used    18723

_cell_measurement_theta_min      2.0600

_cell_measurement_theta_max      27.1230


_exptl_crystal_description       Block

_exptl_crystal_colour            Orange

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             5564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2

_exptl_crystal_size_mid          0.1

_exptl_crystal_size_min          0.05

_exptl_absorpt_coefficient_mu    0.477
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.74597

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            57659
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11307
_reflns_number_gt                8280
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.1301P)²+80.5408P] 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         11307
_refine_ls_number_parameters     821
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2702
_refine_ls_wR_factor_gt          0.2491
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_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 0.1428(2) 0.0946(2) 0.47887(16) 0.0274(10) Uani 1 1 d . . . . .
C2 C 0.1285(2) 0.1116(2) 0.52667(16) 0.0273(10) Uani 1 1 d . . . . .
C3 C 0.1776(2) 0.0921(2) 0.55926(16) 0.0274(10) Uani 1 1 d . . . . .
C4 C 0.2229(2) 0.0643(2) 0.53127(15) 0.0257(9) Uani 1 1 d . . . . .
C5 C 0.2015(2) 0.0650(2) 0.48164(16) 0.0266(10) Uani 1 1 d . . . . .
C6 C 0.1209(2) 0.1258(2) 0.43794(16) 0.0293(10) Uani 1 1 d . . . . .
C7 C 0.0755(2) 0.1734(2) 0.44622(16) 0.0289(10) Uani 1 1 d . . . . .
C8 C 0.0626(2) 0.1904(2) 0.49341(16) 0.0303(10) Uani 1 1 d . . . . .
H1 H 0.032902 0.222188 0.497701 0.036 Uiso 1 1 calc R U . . .
C9 C 0.0920(2) 0.1622(2) 0.53626(16) 0.0286(10) Uani 1 1 d . . . . .
C10 C 0.0986(2) 0.1869(2) 0.58570(17) 0.0308(10) Uani 1 1 d . . . . .
C11 C 0.1460(2) 0.1658(2) 0.61720(16) 0.0305(10) Uani 1 1 d . . . . .
H2 H 0.148689 0.181723 0.649504 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1912(2) 0.1212(2) 0.60331(15) 0.0277(10) Uani 1 1 d . . . . .
C13 C 0.2536(2) 0.1131(2) 0.62309(16) 0.0282(10) Uani 1 1 d . . . . .
C14 C 0.2980(2) 0.0871(2) 0.59469(15) 0.0278(10) Uani 1 1 d . . . . .
H3 H 0.339031 0.083748 0.607965 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2842(2) 0.0649(2) 0.54571(16) 0.0276(10) Uani 1 1 d . . . . .
C16 C 0.3261(2) 0.0567(2) 0.50642(16) 0.0291(10) Uani 1 1 d . . . . .
C17 C 0.3048(2) 0.0571(2) 0.45824(16) 0.0293(10) Uani 1 1 d . . . . .
H4 H 0.333452 0.051470 0.433651 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2406(2) 0.0659(2) 0.44383(16) 0.0286(10) Uani 1 1 d . . . . .
C19 C 0.2134(2) 0.0870(2) 0.39753(15) 0.0288(10) Uani 1 1 d . . . . .
C20 C 0.1561(2) 0.1158(2) 0.39525(16) 0.0305(10) Uani 1 1 d . . . . .
H5 H 0.139360 0.129427 0.364489 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0473(2) 0.2105(2) 0.40478(17) 0.0319(11) Uani 1 1 d . . . . .
C22 C 0.0543(2) 0.2750(3) 0.40461(19) 0.0407(12) Uani 1 1 d . . . . .
H6 H 0.076237 0.294338 0.431309 0.049 Uiso 1 1 calc R U . . .
C23 C 0.0308(3) 0.3117(3) 0.3674(2) 0.0499(14) Uani 1 1 d . . . . .
H7 H 0.035405 0.355705 0.368786 0.060 Uiso 1 1 calc R U . . .
C24 C -0.0001(3) 0.2837(3) 0.3275(2) 0.0542(16) Uani 1 1 d . . . . .
H8 H -0.015131 0.308314 0.300779 0.065 Uiso 1 1 calc R U . . .
C25 C -0.0085(3) 0.2203(3) 0.32723(19) 0.0467(14) Uani 1 1 d . . . . .
H9 H -0.029909 0.201507 0.300027 0.056 Uiso 1 1 calc R U . . .
C26 C 0.0136(2) 0.1821(2) 0.36610(17) 0.0340(11) Uani 1 1 d . . . . .
C27 C -0.0017(2) 0.1157(3) 0.36697(17) 0.0375(12) Uani 1 1 d . . . . .
S1 S 0.00260(7) 0.07102(8) 0.31521(5) 0.0510(4) Uani 1 1 d . . . . .
C28 C -0.0285(3) 0.0073(3) 0.3421(2) 0.0533(15) Uani 1 1 d . . . . .
C29 C -0.0418(3) 0.0193(3) 0.3892(2) 0.0485(14) Uani 1 1 d . . . . .
H10 H -0.059427 -0.010275 0.410102 0.058 Uiso 1 1 calc R U . . .
C30 C -0.0260(2) 0.0811(3) 0.40340(19) 0.0395(12) Uani 1 1 d . . . . .
H11 H -0.031771 0.097027 0.435097 0.047 Uiso 1 1 calc R U . . .
C31 C -0.0392(4) -0.0520(3) 0.3134(3) 0.070(2) Uani 1 1 d . . . . .
H12 H -0.067666 -0.078851 0.330307 0.104 Uiso 1 1 calc R U . . .
H13 H 0.000040 -0.073773 0.310532 0.104 Uiso 1 1 calc R U . . .
H14 H -0.056816 -0.041947 0.280882 0.104 Uiso 1 1 calc R U . . .
C32 C 0.0610(2) 0.2406(3) 0.60016(17) 0.0384(12) Uani 1 1 d . . . . .
C33 C 0.0914(3) 0.2918(3) 0.62185(18) 0.0466(14) Uani 1 1 d . . . . .
H15 H 0.134700 0.289739 0.628167 0.056 Uiso 1 1 calc R U . . .
C34 C 0.0605(3) 0.3450(3) 0.6343(2) 0.0578(17) Uani 1 1 d . . . . .
H16 H 0.081943 0.379205 0.648978 0.069 Uiso 1 1 calc R U . . .
C35 C -0.0026(4) 0.3475(4) 0.6249(2) 0.069(2) Uani 1 1 d . . . . .
H17 H -0.024443 0.383955 0.633159 0.083 Uiso 1 1 calc R U . . .
C36 C -0.0347(3) 0.2970(4) 0.6034(2) 0.0581(17) Uani 1 1 d . . . . .
H18 H -0.077918 0.299851 0.597249 0.070 Uiso 1 1 calc R U . . .
C37 C -0.0042(3) 0.2431(3) 0.59119(18) 0.0447(14) Uani 1 1 d . . . . .
C38 C -0.0399(2) 0.1889(4) 0.57058(19) 0.0559(18) Uani 1 1 d . . . . .
S2 S -0.09667(7) 0.19633(9) 0.52404(6) 0.0570(4) Uani 1 1 d . . . . .
C39 C -0.1090(3) 0.1177(3) 0.5206(3) 0.0589(17) Uani 1 1 d . . . . .
C40 C -0.0747(3) 0.0859(4) 0.5524(3) 0.0655(19) Uani 1 1 d . . . . .
H19 H -0.074909 0.041953 0.556269 0.079 Uiso 1 1 calc R U . . .
C41 C -0.03518(19) 0.1307(2) 0.58160(16) 0.0270(10) Uani 1 1 d . . . . .
H20 H -0.007692 0.116717 0.607255 0.032 Uiso 1 1 calc R U . . .
C42 C -0.1558(4) 0.0901(4) 0.4830(3) 0.080(2) Uani 1 1 d . . . . .
H21 H -0.144051 0.047267 0.475427 0.119 Uiso 1 1 calc R U . . .
H22 H -0.156609 0.115298 0.453241 0.119 Uiso 1 1 calc R U . . .
H23 H -0.196726 0.090200 0.496344 0.119 Uiso 1 1 calc R U . . .
C43 C 0.2730(2) 0.1395(2) 0.67158(15) 0.0280(10) Uani 1 1 d . . . . .
C44 C 0.3114(2) 0.1907(3) 0.67357(18) 0.0374(12) Uani 1 1 d . . . . .
H24 H 0.325228 0.207396 0.644048 0.045 Uiso 1 1 calc R U . . .
C45 C 0.3306(3) 0.2185(3) 0.71754(19) 0.0424(13) Uani 1 1 d . . . . .
H25 H 0.357523 0.253393 0.718136 0.051 Uiso 1 1 calc R U . . .
C46 C 0.3096(3) 0.1944(3) 0.76028(19) 0.0486(14) Uani 1 1 d . . . . .
H26 H 0.321212 0.213588 0.790514 0.058 Uiso 1 1 calc R U . . .
C47 C 0.2726(3) 0.1435(3) 0.75938(18) 0.0412(13) Uani 1 1 d . . . . .
H27 H 0.259080 0.127684 0.789289 0.049 Uiso 1 1 calc R U . . .
C48 C 0.2533(2) 0.1133(3) 0.71551(16) 0.0352(11) Uani 1 1 d . . . . .
C49 C 0.2171(2) 0.0559(3) 0.71769(18) 0.0389(12) Uani 1 1 d . . . . .
S3 S 0.22098(6) -0.00410(7) 0.67577(5) 0.0423(4) Uani 1 1 d . . . . .
C50 C 0.1772(3) -0.0537(3) 0.7087(2) 0.0532(16) Uani 1 1 d . . . . .
C51 C 0.1586(3) -0.0256(3) 0.7498(2) 0.0565(17) Uani 1 1 d . . . . .
H28 H 0.133080 -0.045056 0.772347 0.068 Uiso 1 1 calc R U . . .
C52 C 0.1818(3) 0.0368(3) 0.7552(2) 0.0536(16) Uani 1 1 d . . . . .
H29 H 0.173520 0.062619 0.782218 0.064 Uiso 1 1 calc R U . . .
C53 C 0.1634(3) -0.1181(3) 0.6899(3) 0.070(2) Uani 1 1 d . . . . .
H30 H 0.143495 -0.142295 0.714920 0.105 Uiso 1 1 calc R U . . .
H31 H 0.201729 -0.138613 0.681761 0.105 Uiso 1 1 calc R U . . .
H32 H 0.135789 -0.115445 0.660639 0.105 Uiso 1 1 calc R U . . .
C54 C 0.3937(2) 0.0562(2) 0.51919(17) 0.0320(11) Uani 1 1 d . . . . .
C55 C 0.4313(2) 0.1003(2) 0.49868(18) 0.0362(11) Uani 1 1 d . . . . .
H33 H 0.414099 0.128770 0.475323 0.043 Uiso 1 1 calc R U . . .
C56 C 0.4938(2) 0.1034(3) 0.51175(19) 0.0394(12) Uani 1 1 d . . . . .
H34 H 0.519235 0.133761 0.497687 0.047 Uiso 1 1 calc R U . . .
C57 C 0.5182(2) 0.0609(3) 0.5461(2) 0.0413(13) Uani 1 1 d . . . . .
H35 H 0.560714 0.062582 0.555659 0.050 Uiso 1 1 calc R U . . .
C58 C 0.4819(2) 0.0172(3) 0.56588(19) 0.0396(12) Uani 1 1 d . . . . .
H36 H 0.499675 -0.010901 0.589297 0.048 Uiso 1 1 calc R U . . .
C59 C 0.4191(2) 0.0123(2) 0.55288(17) 0.0327(11) Uani 1 1 d . . . . .
C60 C 0.3818(2) -0.0380(2) 0.57188(18) 0.0353(11) Uani 1 1 d . . . . .
S4 S 0.34516(6) -0.09095(7) 0.53299(5) 0.0450(4) Uani 1 1 d . . . . .
C61 C 0.3138(3) -0.1315(3) 0.5792(2) 0.0482(14) Uani 1 1 d . . . . .
C62 C 0.3299(3) -0.1054(3) 0.6230(2) 0.0481(14) Uani 1 1 d . . . . .
H37 H 0.316320 -0.120927 0.653007 0.058 Uiso 1 1 calc R U . . .
C63 C 0.3691(3) -0.0527(3) 0.6197(2) 0.0446(13) Uani 1 1 d . . . . .
H38 H 0.384913 -0.029881 0.647174 0.053 Uiso 1 1 calc R U . . .
C64 C 0.2758(3) -0.1893(3) 0.5698(3) 0.0690(19) Uani 1 1 d . . . . .
H39 H 0.303046 -0.225152 0.566199 0.104 Uiso 1 1 calc R U . . .
H40 H 0.249966 -0.183867 0.539833 0.104 Uiso 1 1 calc R U . . .
H41 H 0.249564 -0.196464 0.597200 0.104 Uiso 1 1 calc R U . . .
C65 C 0.2499(2) 0.0861(2) 0.35269(16) 0.0326(11) Uani 1 1 d . . . . .
C66 C 0.2546(2) 0.1408(3) 0.32610(17) 0.0376(12) Uani 1 1 d . . . . .
H42 H 0.233873 0.176920 0.336756 0.045 Uiso 1 1 calc R U . . .
C67 C 0.2876(3) 0.1449(3) 0.28535(19) 0.0447(13) Uani 1 1 d . . . . .
H43 H 0.289901 0.183093 0.268067 0.054 Uiso 1 1 calc R U . . .
C68 C 0.3179(3) 0.0922(3) 0.26959(19) 0.0485(14) Uani 1 1 d . . . . .
H44 H 0.340697 0.094072 0.241067 0.058 Uiso 1 1 calc R U . . .
C69 C 0.3148(2) 0.0372(3) 0.29532(17) 0.0400(12) Uani 1 1 d . . . . .
H45 H 0.335973 0.001586 0.284375 0.048 Uiso 1 1 calc R U . . .
C70 C 0.2813(2) 0.0329(2) 0.33697(16) 0.0340(11) Uani 1 1 d . . . . .
C71 C 0.2793(2) -0.0281(2) 0.36214(17) 0.0352(11) Uani 1 1 d . . . . .
S5 S 0.34681(7) -0.07138(7) 0.36769(5) 0.0443(4) Uani 1 1 d . . . . .
C72 C 0.3120(3) -0.1314(3) 0.39708(19) 0.0470(14) Uani 1 1 d . . . . .
C73 C 0.2504(3) -0.1197(3) 0.40255(18) 0.0426(13) Uani 1 1 d . . . . .
H46 H 0.223169 -0.147402 0.417629 0.051 Uiso 1 1 calc R U . . .
C74 C 0.2327(3) -0.0596(3) 0.38234(18) 0.0402(12) Uani 1 1 d . . . . .
H47 H 0.192103 -0.043622 0.383116 0.048 Uiso 1 1 calc R U . . .
C75 C 0.3489(4) -0.1881(3) 0.4134(2) 0.0615(18) Uani 1 1 d . . . . .
H48 H 0.324992 -0.213046 0.435608 0.092 Uiso 1 1 calc R U . . .
H49 H 0.387382 -0.174773 0.430280 0.092 Uiso 1 1 calc R U . . .
H50 H 0.358126 -0.213277 0.384946 0.092 Uiso 1 1 calc R U . . .
C76 C 0.0848(4) 0.2280(4) 0.7929(3) 0.079(2) Uani 1 1 d . . . . .
H51 H 0.049391 0.220414 0.813946 0.095 Uiso 1 1 calc R U . . .
Cl1 Cl 0.07852(18) 0.30364(15) 0.76871(12) 0.1355(12) Uani 1 1 d . . . . .
Cl2 Cl 0.15153(17) 0.2230(2) 0.82797(10) 0.1692(19) Uani 1 1 d . . . . .
Cl3 Cl 0.07923(18) 0.17785(17) 0.74400(13) 0.1486(14) Uani 1 1 d . . . . .
C77 C 0.2391(5) 0.2314(5) 0.5026(4) 0.043(3) Uani 0.5 1 d . . P A -1
H52 H 0.215817 0.192018 0.507877 0.052 Uiso 0.5 1 calc R U P A -1
Cl4 Cl 0.2452(3) 0.2367(3) 0.44006(14) 0.111(2) Uani 0.5 1 d . . P A -1
Cl5 Cl 0.3050(2) 0.2221(2) 0.5322(2) 0.1007(18) Uani 0.5 1 d . . P A -1
Cl6 Cl 0.1946(2) 0.2887(2) 0.5230(3) 0.124(3) Uani 0.5 1 d . . P A -1
C78 C 0.0081(8) 0.5343(7) 0.7270(7) 0.085(5) Uani 0.5 1 d . . P B -1
Cl7 Cl 0.000000 0.45597(16) 0.750000 0.158(2) Uani 1 2 d S TU P . .
Cl8 Cl 0.06455(10) 0.57172(9) 0.76824(8) 0.0823(6) 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 C6 1.373(6) . ?
C1 C2 1.413(6) . ?
C1 C5 1.426(6) . ?
C2 C9 1.380(7) . ?
C2 C3 1.422(6) . ?
C3 C12 1.381(6) . ?
C3 C4 1.413(6) . ?
C4 C15 1.372(6) . ?
C4 C5 1.419(6) . ?
C5 C18 1.377(7) . ?
C6 C7 1.448(7) . ?
C6 C20 1.449(6) . ?
C7 C8 1.391(6) . ?
C7 C21 1.496(6) . ?
C8 C9 1.445(6) . ?
C9 C10 1.459(6) . ?
C10 C11 1.389(7) . ?
C10 C32 1.481(7) . ?
C11 C12 1.440(7) . ?
C12 C13 1.449(6) . ?
C13 C14 1.390(6) . ?
C13 C43 1.489(6) . ?
C14 C15 1.445(6) . ?
C15 C16 1.460(6) . ?
C16 C17 1.381(6) . ?
C16 C54 1.495(7) . ?
C17 C18 1.446(6) . ?
C18 C19 1.449(6) . ?
C19 C20 1.390(7) . ?
C19 C65 1.500(6) . ?
C21 C22 1.394(8) . ?
C21 C26 1.400(7) . ?
C22 C23 1.369(8) . ?
C23 C24 1.392(9) . ?
C24 C25 1.375(9) . ?
C25 C26 1.411(7) . ?
C26 C27 1.463(8) . ?
C27 C30 1.374(7) . ?
C27 S1 1.722(5) . ?
S1 C28 1.710(7) . ?
C28 C29 1.366(9) . ?
C28 C31 1.509(9) . ?
C29 C30 1.419(8) . ?
C32 C33 1.400(8) . ?
C32 C37 1.429(8) . ?
C33 C34 1.377(8) . ?
C34 C35 1.385(11) . ?
C35 C36 1.403(11) . ?
C36 C37 1.383(9) . ?
C37 C38 1.495(10) . ?
C38 C41 1.289(9) . ?
C38 S2 1.741(6) . ?
S2 C39 1.711(7) . ?
C39 C40 1.312(9) . ?
C39 C42 1.533(10) . ?
C40 C41 1.495(9) . ?
C43 C44 1.379(7) . ?
C43 C48 1.418(6) . ?
C44 C45 1.394(7) . ?
C45 C46 1.383(8) . ?
C46 C47 1.356(8) . ?
C47 C48 1.414(7) . ?
C48 C49 1.466(8) . ?
C49 C52 1.380(8) . ?
C49 S3 1.732(6) . ?
S3 C50 1.718(6) . ?
C50 C51 1.360(10) . ?
C50 C53 1.500(10) . ?
C51 C52 1.436(10) . ?
C54 C55 1.390(7) . ?
C54 C59 1.414(7) . ?
C55 C56 1.390(7) . ?
C56 C57 1.399(8) . ?
C57 C58 1.358(8) . ?
C58 C59 1.399(7) . ?
C59 C60 1.464(7) . ?
C60 C63 1.392(7) . ?
C60 S4 1.727(5) . ?
S4 C61 1.711(6) . ?
C61 C62 1.358(9) . ?
C61 C64 1.505(9) . ?
C62 C63 1.424(9) . ?
C65 C66 1.389(7) . ?
C65 C70 1.410(7) . ?
C66 C67 1.364(7) . ?
C67 C68 1.388(8) . ?
C68 C69 1.379(8) . ?
C69 C70 1.391(7) . ?
C70 C71 1.482(8) . ?
C71 C74 1.359(8) . ?
C71 S5 1.739(5) . ?
S5 C72 1.717(6) . ?
C72 C73 1.380(8) . ?
C72 C75 1.514(8) . ?
C73 C74 1.448(8) . ?
C76 Cl2 1.706(10) . ?
C76 Cl3 1.723(8) . ?
C76 Cl1 1.756(9) . ?
C77 Cl5 1.625(12) . ?
C77 Cl6 1.679(12) . ?
C77 Cl4 1.734(12) . ?
C78 Cl7 1.808(17) . ?
C78 Cl8 1.817(18) . ?

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
C6 C1 C2 123.6(4) . . ?
C6 C1 C5 122.2(4) . . ?
C2 C1 C5 107.7(4) . . ?
C9 C2 C1 122.4(4) . . ?
C9 C2 C3 122.2(4) . . ?
C1 C2 C3 108.5(4) . . ?
C12 C3 C4 122.9(4) . . ?
C12 C3 C2 122.7(4) . . ?
C4 C3 C2 107.7(4) . . ?
C15 C4 C3 122.2(4) . . ?
C15 C4 C5 123.0(4) . . ?
C3 C4 C5 108.4(4) . . ?
C18 C5 C4 122.7(4) . . ?
C18 C5 C1 122.7(4) . . ?
C4 C5 C1 107.8(4) . . ?
C1 C6 C7 115.2(4) . . ?
C1 C6 C20 114.6(4) . . ?
C7 C6 C20 128.7(4) . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 C21 118.4(4) . . ?
C6 C7 C21 120.9(4) . . ?
C7 C8 C9 123.2(4) . . ?
C2 C9 C8 114.2(4) . . ?
C2 C9 C10 115.7(4) . . ?
C8 C9 C10 128.8(4) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 C32 119.3(4) . . ?
C9 C10 C32 120.2(4) . . ?
C10 C11 C12 123.2(4) . . ?
C3 C12 C11 114.5(4) . . ?
C3 C12 C13 115.5(4) . . ?
C11 C12 C13 128.4(4) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 C43 118.8(4) . . ?
C12 C13 C43 120.6(4) . . ?
C13 C14 C15 122.5(4) . . ?
C4 C15 C14 115.3(4) . . ?
C4 C15 C16 114.8(4) . . ?
C14 C15 C16 128.3(4) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 C54 120.2(4) . . ?
C15 C16 C54 118.2(4) . . ?
C16 C17 C18 122.4(4) . . ?
C5 C18 C17 114.7(4) . . ?
C5 C18 C19 115.2(4) . . ?
C17 C18 C19 128.9(4) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 C65 118.7(4) . . ?
C18 C19 C65 120.5(4) . . ?
C19 C20 C6 122.6(4) . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 C7 119.4(4) . . ?
C26 C21 C7 121.7(4) . . ?
C23 C22 C21 122.5(5) . . ?
C22 C23 C24 119.2(6) . . ?
C25 C24 C23 119.4(5) . . ?
C24 C25 C26 122.0(5) . . ?
C21 C26 C25 117.9(5) . . ?
C21 C26 C27 121.5(4) . . ?
C25 C26 C27 120.5(5) . . ?
C30 C27 C26 129.4(5) . . ?
C30 C27 S1 109.9(4) . . ?
C26 C27 S1 120.4(4) . . ?
C28 S1 C27 92.8(3) . . ?
C29 C28 C31 128.3(6) . . ?
C29 C28 S1 111.5(5) . . ?
C31 C28 S1 120.2(5) . . ?
C28 C29 C30 112.1(5) . . ?
C27 C30 C29 113.7(5) . . ?
C33 C32 C37 119.3(5) . . ?
C33 C32 C10 118.0(5) . . ?
C37 C32 C10 122.7(5) . . ?
C34 C33 C32 121.9(6) . . ?
C33 C34 C35 118.6(7) . . ?
C34 C35 C36 121.1(6) . . ?
C37 C36 C35 120.8(6) . . ?
C36 C37 C32 118.3(6) . . ?
C36 C37 C38 119.7(6) . . ?
C32 C37 C38 122.0(5) . . ?
C41 C38 C37 129.2(5) . . ?
C41 C38 S2 107.9(5) . . ?
C37 C38 S2 123.0(5) . . ?
C39 S2 C38 93.1(4) . . ?
C40 C39 C42 125.9(7) . . ?
C40 C39 S2 113.1(6) . . ?
C42 C39 S2 121.0(5) . . ?
C39 C40 C41 108.5(6) . . ?
C38 C41 C40 117.4(5) . . ?
C44 C43 C48 119.4(4) . . ?
C44 C43 C13 118.8(4) . . ?
C48 C43 C13 121.8(4) . . ?
C43 C44 C45 122.0(5) . . ?
C46 C45 C44 118.6(5) . . ?
C47 C46 C45 120.5(5) . . ?
C46 C47 C48 122.4(5) . . ?
C47 C48 C43 117.0(5) . . ?
C47 C48 C49 119.2(4) . . ?
C43 C48 C49 123.7(4) . . ?
C52 C49 C48 127.0(5) . . ?
C52 C49 S3 109.0(5) . . ?
C48 C49 S3 123.5(4) . . ?
C50 S3 C49 93.6(3) . . ?
C51 C50 C53 129.2(6) . . ?
C51 C50 S3 111.0(5) . . ?
C53 C50 S3 119.8(5) . . ?
C50 C51 C52 112.5(5) . . ?
C49 C52 C51 113.8(6) . . ?
C55 C54 C59 119.9(4) . . ?
C55 C54 C16 119.6(4) . . ?
C59 C54 C16 120.5(4) . . ?
C56 C55 C54 121.2(5) . . ?
C55 C56 C57 118.5(5) . . ?
C58 C57 C56 120.8(5) . . ?
C57 C58 C59 122.0(5) . . ?
C58 C59 C54 117.6(5) . . ?
C58 C59 C60 121.2(4) . . ?
C54 C59 C60 121.2(4) . . ?
C63 C60 C59 130.1(5) . . ?
C63 C60 S4 109.2(4) . . ?
C59 C60 S4 120.8(4) . . ?
C61 S4 C60 93.7(3) . . ?
C62 C61 C64 127.4(6) . . ?
C62 C61 S4 110.7(5) . . ?
C64 C61 S4 121.9(5) . . ?
C61 C62 C63 113.6(5) . . ?
C60 C63 C62 112.8(5) . . ?
C66 C65 C70 118.3(4) . . ?
C66 C65 C19 118.5(4) . . ?
C70 C65 C19 123.2(4) . . ?
C67 C66 C65 122.8(5) . . ?
C66 C67 C68 118.8(5) . . ?
C69 C68 C67 120.0(5) . . ?
C68 C69 C70 121.4(5) . . ?
C69 C70 C65 118.7(5) . . ?
C69 C70 C71 118.2(5) . . ?
C65 C70 C71 123.1(4) . . ?
C74 C71 C70 132.1(5) . . ?
C74 C71 S5 110.1(4) . . ?
C70 C71 S5 117.9(4) . . ?
C72 S5 C71 92.9(3) . . ?
C73 C72 C75 128.1(6) . . ?
C73 C72 S5 111.7(4) . . ?
C75 C72 S5 120.2(5) . . ?
C72 C73 C74 111.2(5) . . ?
C71 C74 C73 114.2(5) . . ?
Cl2 C76 Cl3 115.2(5) . . ?
Cl2 C76 Cl1 108.7(5) . . ?
Cl3 C76 Cl1 106.3(5) . . ?
Cl5 C77 Cl6 115.6(8) . . ?
Cl5 C77 Cl4 113.3(7) . . ?
Cl6 C77 Cl4 110.9(7) . . ?
Cl7 C78 Cl8 105.5(10) . . ?

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 C9 -1.3(7) . . . . ?
C5 C1 C2 C9 150.8(4) . . . . ?
C6 C1 C2 C3 -152.8(5) . . . . ?
C5 C1 C2 C3 -0.7(5) . . . . ?
C9 C2 C3 C12 1.8(7) . . . . ?
C1 C2 C3 C12 153.4(4) . . . . ?
C9 C2 C3 C4 -150.2(4) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C12 C3 C4 C15 -0.8(7) . . . . ?
C2 C3 C4 C15 151.1(4) . . . . ?
C12 C3 C4 C5 -153.5(4) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C15 C4 C5 C18 0.3(7) . . . . ?
C3 C4 C5 C18 152.7(4) . . . . ?
C15 C4 C5 C1 -151.3(4) . . . . ?
C3 C4 C5 C1 1.1(5) . . . . ?
C6 C1 C5 C18 0.7(7) . . . . ?
C2 C1 C5 C18 -151.9(4) . . . . ?
C6 C1 C5 C4 152.3(4) . . . . ?
C2 C1 C5 C4 -0.3(5) . . . . ?
C2 C1 C6 C7 -7.4(7) . . . . ?
C5 C1 C6 C7 -155.5(4) . . . . ?
C2 C1 C6 C20 159.7(4) . . . . ?
C5 C1 C6 C20 11.6(7) . . . . ?
C1 C6 C7 C8 8.2(7) . . . . ?
C20 C6 C7 C8 -156.8(5) . . . . ?
C1 C6 C7 C21 -179.4(4) . . . . ?
C20 C6 C7 C21 15.7(7) . . . . ?
C6 C7 C8 C9 -0.8(7) . . . . ?
C21 C7 C8 C9 -173.4(4) . . . . ?
C1 C2 C9 C8 8.6(7) . . . . ?
C3 C2 C9 C8 156.2(4) . . . . ?
C1 C2 C9 C10 -159.3(4) . . . . ?
C3 C2 C9 C10 -11.7(7) . . . . ?
C7 C8 C9 C2 -7.6(7) . . . . ?
C7 C8 C9 C10 158.5(5) . . . . ?
C2 C9 C10 C11 9.9(7) . . . . ?
C8 C9 C10 C11 -156.0(5) . . . . ?
C2 C9 C10 C32 -179.2(4) . . . . ?
C8 C9 C10 C32 14.9(8) . . . . ?
C9 C10 C11 C12 1.7(7) . . . . ?
C32 C10 C11 C12 -169.3(5) . . . . ?
C4 C3 C12 C11 157.5(4) . . . . ?
C2 C3 C12 C11 9.7(6) . . . . ?
C4 C3 C12 C13 -9.3(7) . . . . ?
C2 C3 C12 C13 -157.1(4) . . . . ?
C10 C11 C12 C3 -11.3(7) . . . . ?
C10 C11 C12 C13 153.4(5) . . . . ?
C3 C12 C13 C14 10.6(6) . . . . ?
C11 C12 C13 C14 -154.0(5) . . . . ?
C3 C12 C13 C43 -176.9(4) . . . . ?
C11 C12 C13 C43 18.5(7) . . . . ?
C12 C13 C14 C15 -2.4(7) . . . . ?
C43 C13 C14 C15 -175.0(4) . . . . ?
C3 C4 C15 C14 9.2(7) . . . . ?
C5 C4 C15 C14 157.9(4) . . . . ?
C3 C4 C15 C16 -157.6(4) . . . . ?
C5 C4 C15 C16 -8.9(7) . . . . ?
C13 C14 C15 C4 -7.6(7) . . . . ?
C13 C14 C15 C16 157.1(5) . . . . ?
C4 C15 C16 C17 8.5(7) . . . . ?
C14 C15 C16 C17 -156.2(5) . . . . ?
C4 C15 C16 C54 -179.5(4) . . . . ?
C14 C15 C16 C54 15.8(7) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C54 C16 C17 C18 -171.6(4) . . . . ?
C4 C5 C18 C17 8.6(7) . . . . ?
C1 C5 C18 C17 156.0(4) . . . . ?
C4 C5 C18 C19 -160.3(4) . . . . ?
C1 C5 C18 C19 -12.9(7) . . . . ?
C16 C17 C18 C5 -8.7(7) . . . . ?
C16 C17 C18 C19 158.3(5) . . . . ?
C5 C18 C19 C20 12.5(7) . . . . ?
C17 C18 C19 C20 -154.5(5) . . . . ?
C5 C18 C19 C65 -175.8(4) . . . . ?
C17 C18 C19 C65 17.2(8) . . . . ?
C18 C19 C20 C6 -0.4(7) . . . . ?
C65 C19 C20 C6 -172.2(5) . . . . ?
C1 C6 C20 C19 -11.7(7) . . . . ?
C7 C6 C20 C19 153.4(5) . . . . ?
C8 C7 C21 C22 52.7(6) . . . . ?
C6 C7 C21 C22 -119.9(5) . . . . ?
C8 C7 C21 C26 -126.9(5) . . . . ?
C6 C7 C21 C26 60.5(6) . . . . ?
C26 C21 C22 C23 -1.7(8) . . . . ?
C7 C21 C22 C23 178.7(5) . . . . ?
C21 C22 C23 C24 -1.6(9) . . . . ?
C22 C23 C24 C25 2.7(9) . . . . ?
C23 C24 C25 C26 -0.5(9) . . . . ?
C22 C21 C26 C25 3.8(7) . . . . ?
C7 C21 C26 C25 -176.6(5) . . . . ?
C22 C21 C26 C27 -172.5(5) . . . . ?
C7 C21 C26 C27 7.1(7) . . . . ?
C24 C25 C26 C21 -2.8(8) . . . . ?
C24 C25 C26 C27 173.6(5) . . . . ?
C21 C26 C27 C30 47.8(8) . . . . ?
C25 C26 C27 C30 -128.4(6) . . . . ?
C21 C26 C27 S1 -139.2(4) . . . . ?
C25 C26 C27 S1 44.6(6) . . . . ?
C30 C27 S1 C28 0.6(4) . . . . ?
C26 C27 S1 C28 -173.7(4) . . . . ?
C27 S1 C28 C29 -0.2(5) . . . . ?
C27 S1 C28 C31 178.7(5) . . . . ?
C31 C28 C29 C30 -179.0(6) . . . . ?
S1 C28 C29 C30 -0.2(6) . . . . ?
C26 C27 C30 C29 172.8(5) . . . . ?
S1 C27 C30 C29 -0.8(6) . . . . ?
C28 C29 C30 C27 0.7(7) . . . . ?
C11 C10 C32 C33 43.2(7) . . . . ?
C9 C10 C32 C33 -127.8(5) . . . . ?
C11 C10 C32 C37 -139.2(5) . . . . ?
C9 C10 C32 C37 49.8(7) . . . . ?
C37 C32 C33 C34 -0.9(8) . . . . ?
C10 C32 C33 C34 176.8(5) . . . . ?
C32 C33 C34 C35 0.0(9) . . . . ?
C33 C34 C35 C36 0.3(9) . . . . ?
C34 C35 C36 C37 0.2(9) . . . . ?
C35 C36 C37 C32 -1.1(8) . . . . ?
C35 C36 C37 C38 177.1(5) . . . . ?
C33 C32 C37 C36 1.4(7) . . . . ?
C10 C32 C37 C36 -176.2(5) . . . . ?
C33 C32 C37 C38 -176.7(5) . . . . ?
C10 C32 C37 C38 5.7(7) . . . . ?
C36 C37 C38 C41 -134.7(6) . . . . ?
C32 C37 C38 C41 43.4(8) . . . . ?
C36 C37 C38 S2 46.8(7) . . . . ?
C32 C37 C38 S2 -135.1(5) . . . . ?
C41 C38 S2 C39 -2.2(4) . . . . ?
C37 C38 S2 C39 176.6(5) . . . . ?
C38 S2 C39 C40 1.3(5) . . . . ?
C38 S2 C39 C42 -178.3(6) . . . . ?
C42 C39 C40 C41 179.4(6) . . . . ?
S2 C39 C40 C41 -0.2(7) . . . . ?
C37 C38 C41 C40 -176.1(5) . . . . ?
S2 C38 C41 C40 2.5(6) . . . . ?
C39 C40 C41 C38 -1.6(8) . . . . ?
C14 C13 C43 C44 64.8(6) . . . . ?
C12 C13 C43 C44 -107.8(5) . . . . ?
C14 C13 C43 C48 -114.9(5) . . . . ?
C12 C13 C43 C48 72.5(6) . . . . ?
C48 C43 C44 C45 -1.5(8) . . . . ?
C13 C43 C44 C45 178.8(5) . . . . ?
C43 C44 C45 C46 -0.9(8) . . . . ?
C44 C45 C46 C47 1.9(9) . . . . ?
C45 C46 C47 C48 -0.5(9) . . . . ?
C46 C47 C48 C43 -1.8(8) . . . . ?
C46 C47 C48 C49 175.5(5) . . . . ?
C44 C43 C48 C47 2.8(7) . . . . ?
C13 C43 C48 C47 -177.6(5) . . . . ?
C44 C43 C48 C49 -174.4(5) . . . . ?
C13 C43 C48 C49 5.2(7) . . . . ?
C47 C48 C49 C52 22.9(8) . . . . ?
C43 C48 C49 C52 -160.0(5) . . . . ?
C47 C48 C49 S3 -147.9(4) . . . . ?
C43 C48 C49 S3 29.2(7) . . . . ?
C52 C49 S3 C50 -0.9(4) . . . . ?
C48 C49 S3 C50 171.3(4) . . . . ?
C49 S3 C50 C51 1.5(5) . . . . ?
C49 S3 C50 C53 -179.9(5) . . . . ?
C53 C50 C51 C52 179.9(6) . . . . ?
S3 C50 C51 C52 -1.6(7) . . . . ?
C48 C49 C52 C51 -171.7(5) . . . . ?
S3 C49 C52 C51 0.1(6) . . . . ?
C50 C51 C52 C49 1.0(8) . . . . ?
C17 C16 C54 C55 51.6(7) . . . . ?
C15 C16 C54 C55 -120.4(5) . . . . ?
C17 C16 C54 C59 -130.0(5) . . . . ?
C15 C16 C54 C59 57.9(6) . . . . ?
C59 C54 C55 C56 -1.9(7) . . . . ?
C16 C54 C55 C56 176.4(4) . . . . ?
C54 C55 C56 C57 0.2(7) . . . . ?
C55 C56 C57 C58 0.5(8) . . . . ?
C56 C57 C58 C59 0.5(8) . . . . ?
C57 C58 C59 C54 -2.1(7) . . . . ?
C57 C58 C59 C60 175.4(5) . . . . ?
C55 C54 C59 C58 2.8(7) . . . . ?
C16 C54 C59 C58 -175.5(4) . . . . ?
C55 C54 C59 C60 -174.6(4) . . . . ?
C16 C54 C59 C60 7.0(7) . . . . ?
C58 C59 C60 C63 60.8(7) . . . . ?
C54 C59 C60 C63 -121.8(6) . . . . ?
C58 C59 C60 S4 -119.1(5) . . . . ?
C54 C59 C60 S4 58.3(6) . . . . ?
C63 C60 S4 C61 0.0(4) . . . . ?
C59 C60 S4 C61 179.9(4) . . . . ?
C60 S4 C61 C62 0.7(4) . . . . ?
C60 S4 C61 C64 -177.3(5) . . . . ?
C64 C61 C62 C63 176.7(6) . . . . ?
S4 C61 C62 C63 -1.2(6) . . . . ?
C59 C60 C63 C62 179.4(5) . . . . ?
S4 C60 C63 C62 -0.6(6) . . . . ?
C61 C62 C63 C60 1.2(7) . . . . ?
C20 C19 C65 C66 45.7(7) . . . . ?
C18 C19 C65 C66 -126.1(5) . . . . ?
C20 C19 C65 C70 -136.2(5) . . . . ?
C18 C19 C65 C70 51.9(7) . . . . ?
C70 C65 C66 C67 0.6(8) . . . . ?
C19 C65 C66 C67 178.8(5) . . . . ?
C65 C66 C67 C68 0.1(8) . . . . ?
C66 C67 C68 C69 -0.7(8) . . . . ?
C67 C68 C69 C70 0.6(8) . . . . ?
C68 C69 C70 C65 0.2(8) . . . . ?
C68 C69 C70 C71 179.0(5) . . . . ?
C66 C65 C70 C69 -0.8(7) . . . . ?
C19 C65 C70 C69 -178.8(4) . . . . ?
C66 C65 C70 C71 -179.5(4) . . . . ?
C19 C65 C70 C71 2.5(7) . . . . ?
C69 C70 C71 C74 -137.9(6) . . . . ?
C65 C70 C71 C74 40.8(8) . . . . ?
C69 C70 C71 S5 40.9(6) . . . . ?
C65 C70 C71 S5 -140.4(4) . . . . ?
C74 C71 S5 C72 0.0(4) . . . . ?
C70 C71 S5 C72 -179.0(4) . . . . ?
C71 S5 C72 C73 0.4(4) . . . . ?
C71 S5 C72 C75 -179.7(5) . . . . ?
C75 C72 C73 C74 179.4(5) . . . . ?
S5 C72 C73 C74 -0.6(5) . . . . ?
C70 C71 C74 C73 178.5(5) . . . . ?
S5 C71 C74 C73 -0.3(5) . . . . ?
C72 C73 C74 C71 0.6(6) . . . . ?

_refine_diff_density_max         1.908
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.102


_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1865259'
_audit_update_record             
;
2018-09-01 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73.50 H47 S11'
_chemical_formula_weight         1282.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.8387(10)
_cell_length_b                   15.0351(11)
_cell_length_c                   15.9054(11)
_cell_angle_alpha                113.736(7)
_cell_angle_beta                 99.059(6)
_cell_angle_gamma                103.599(6)
_cell_volume                     3027.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)

_cell_measurement_reflns_used    3345

_cell_measurement_theta_min      2.3430

_cell_measurement_theta_max      21.0610


_exptl_crystal_description       Yellow
_exptl_crystal_colour            Colorless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02

_exptl_absorpt_coefficient_mu    0.444
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.62260

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            37421
_diffrn_reflns_av_unetI/netI     0.2992
_diffrn_reflns_av_R_equivalents  0.1942
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.086
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10586
_reflns_number_gt                3998
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    SIR-97

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.1200P)²+0.2224P] 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         10586
_refine_ls_number_parameters     812
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.2633
_refine_ls_R_factor_gt           0.0926
_refine_ls_wR_factor_ref         0.2747
_refine_ls_wR_factor_gt          0.1941
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.006
_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 0.7548(6) 0.4860(7) 0.1814(6) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.8353(6) 0.4627(7) 0.1551(6) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.9166(6) 0.5261(7) 0.2374(6) 0.034(2) Uani 1 1 d . . . . .
C4 C 0.8864(6) 0.5936(7) 0.3077(6) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.7867(6) 0.5708(6) 0.2729(6) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.6607(6) 0.4273(7) 0.1317(6) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.6535(6) 0.3475(7) 0.0385(6) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.7349(6) 0.3130(7) 0.0182(6) 0.028(2) Uani 1 1 d . . . . .
C9 C 0.8331(6) 0.3790(7) 0.0767(6) 0.031(2) Uani 1 1 d . . . . .
C10 C 0.9334(6) 0.3847(7) 0.0718(6) 0.029(2) Uani 1 1 d . . . . .
C11 C 1.0162(6) 0.4448(6) 0.1573(6) 0.028(2) Uani 1 1 d . . . . .
C12 C 1.0003(6) 0.5060(6) 0.2514(6) 0.029(2) Uani 1 1 d . . . . .
C13 C 1.0499(6) 0.5467(6) 0.3521(6) 0.027(2) Uani 1 1 d . . . . .
C14 C 1.0215(6) 0.6228(7) 0.4277(6) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.9382(6) 0.6526(6) 0.3997(6) 0.027(2) Uani 1 1 d . . . . .
C16 C 0.8919(6) 0.7285(6) 0.4488(6) 0.030(2) Uani 1 1 d . . . . .
C17 C 0.7892(6) 0.7073(7) 0.4118(6) 0.030(2) Uani 1 1 d . . . . .
C18 C 0.7292(6) 0.6086(7) 0.3266(6) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.6265(6) 0.5394(7) 0.2869(6) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.5937(6) 0.4502(6) 0.1926(6) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.5675(6) 0.3040(7) -0.0379(7) 0.035(2) Uani 1 1 d . . . . .
C22 C 0.4893(6) 0.3445(7) -0.0457(7) 0.039(3) Uani 1 1 d . . . . .
H1 H 0.489385 0.407650 0.002532 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4162(7) 0.2858(7) -0.1268(6) 0.038(3) Uani 1 1 d . . . . .
S1 S 0.43872(18) 0.1744(2) -0.20041(18) 0.0481(8) Uani 1 1 d . . . . .
C24 C 0.5490(6) 0.2109(7) -0.1203(6) 0.032(2) Uani 1 1 d . . . . .
C25 C 0.6191(7) 0.1621(7) -0.1276(6) 0.037(3) Uani 1 1 d . . . . .
S2 S 0.60957(19) 0.0420(2) -0.21352(18) 0.0514(8) Uani 1 1 d . . . . .
C26 C 0.7263(7) 0.0544(8) -0.1573(7) 0.045(3) Uani 1 1 d . . . . .
C27 C 0.7693(7) 0.1454(8) -0.0792(7) 0.042(3) Uani 1 1 d . . . . .
H2 H 0.832666 0.164489 -0.039848 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7111(6) 0.2120(7) -0.0600(6) 0.031(2) Uani 1 1 d . . . . .
C29 C 0.3238(7) 0.3032(8) -0.1550(7) 0.053(3) Uani 1 1 d . . . . .
H3 H 0.272365 0.261461 -0.141269 0.080 Uiso 1 1 calc R U . . .
H4 H 0.306646 0.283283 -0.223655 0.080 Uiso 1 1 calc R U . . .
H5 H 0.331477 0.376123 -0.118652 0.080 Uiso 1 1 calc R U . . .
C30 C 0.7677(8) -0.0318(7) -0.1980(7) 0.061(3) Uani 1 1 d . . . . .
H6 H 0.764412 -0.049210 -0.264991 0.091 Uiso 1 1 calc R U . . .
H7 H 0.730265 -0.092479 -0.194222 0.091 Uiso 1 1 calc R U . . .
H8 H 0.835270 -0.009396 -0.160946 0.091 Uiso 1 1 calc R U . . .
C31 C 0.9544(6) 0.3469(6) -0.0187(6) 0.032(2) Uani 1 1 d . . . . .
C32 C 0.8902(6) 0.3064(6) -0.1129(6) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.822968 0.296401 -0.124334 0.039 Uiso 1 1 calc R U . . .
C33 C 0.9337(6) 0.2835(7) -0.1841(6) 0.035(2) Uani 1 1 d . . . . .
S3 S 1.05585(17) 0.3135(2) -0.14103(17) 0.0422(7) Uani 1 1 d . . . . .
C34 C 1.0486(6) 0.3599(6) -0.0261(6) 0.031(2) Uani 1 1 d . . . . .
C35 C 1.1274(6) 0.4202(7) 0.0581(7) 0.034(2) Uani 1 1 d . . . . .
S4 S 1.24612(17) 0.4712(2) 0.06113(17) 0.0450(8) Uani 1 1 d . . . . .
C36 C 1.2758(6) 0.5530(7) 0.1823(6) 0.036(2) Uani 1 1 d . . . . .
C37 C 1.2003(6) 0.5405(6) 0.2192(6) 0.030(2) Uani 1 1 d . . . . .
H10 H 1.205076 0.577402 0.285148 0.037 Uiso 1 1 calc R U . . .
C38 C 1.1122(6) 0.4654(7) 0.1484(6) 0.032(2) Uani 1 1 d . . . . .
C39 C 0.8854(7) 0.2383(7) -0.2888(6) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.815336 0.222424 -0.299659 0.064 Uiso 1 1 calc R U . . .
H12 H 0.899483 0.174939 -0.323294 0.064 Uiso 1 1 calc R U . . .
H13 H 0.909591 0.287717 -0.312263 0.064 Uiso 1 1 calc R U . . .
C40 C 1.3752(6) 0.6329(8) 0.2338(7) 0.050(3) Uani 1 1 d . . . . .
H14 H 1.378911 0.691129 0.219533 0.076 Uiso 1 1 calc R U . . .
H15 H 1.424024 0.602391 0.212197 0.076 Uiso 1 1 calc R U . . .
H16 H 1.387260 0.657124 0.302946 0.076 Uiso 1 1 calc R U . . .
C41 C 1.1149(6) 0.5002(6) 0.3808(6) 0.026(2) Uani 1 1 d . . . . .
C42 C 1.1317(6) 0.4075(7) 0.3222(7) 0.035(2) Uani 1 1 d . . . . .
H17 H 1.107854 0.372933 0.254303 0.042 Uiso 1 1 calc R U . . .
C43 C 1.1839(6) 0.3745(7) 0.3718(6) 0.036(2) Uani 1 1 d . . . . .
S5 S 1.21937(17) 0.45650(19) 0.49470(17) 0.0411(7) Uani 1 1 d . . . . .
C44 C 1.1594(6) 0.5343(7) 0.4769(6) 0.030(2) Uani 1 1 d . . . . .
C45 C 1.1370(6) 0.6101(7) 0.5481(6) 0.031(2) Uani 1 1 d . . . . .
S6 S 1.17833(18) 0.6514(2) 0.67039(17) 0.0431(7) Uani 1 1 d . . . . .
C46 C 1.1010(6) 0.7223(7) 0.6932(7) 0.039(3) Uani 1 1 d . . . . .
C47 C 1.0468(6) 0.7126(6) 0.6111(6) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.998910 0.744758 0.610302 0.038 Uiso 1 1 calc R U . . .
C48 C 1.0670(6) 0.6499(6) 0.5253(6) 0.032(2) Uani 1 1 d . . . . .
C49 C 1.2062(7) 0.2765(7) 0.3360(7) 0.051(3) Uani 1 1 d . . . . .
H19 H 1.187078 0.240196 0.372923 0.076 Uiso 1 1 calc R U . . .
H20 H 1.275741 0.291612 0.343287 0.076 Uiso 1 1 calc R U . . .
H21 H 1.170459 0.233084 0.268209 0.076 Uiso 1 1 calc R U . . .
C50 C 1.0997(7) 0.7848(8) 0.7945(6) 0.050(3) Uani 1 1 d . . . . .
H22 H 1.051858 0.819912 0.793729 0.074 Uiso 1 1 calc R U . . .
H23 H 1.163795 0.836012 0.831886 0.074 Uiso 1 1 calc R U . . .
H24 H 1.082508 0.739163 0.823549 0.074 Uiso 1 1 calc R U . . .
C51 C 0.9489(6) 0.8312(7) 0.5181(6) 0.031(2) Uani 1 1 d . . . . .
C52 C 1.0542(7) 0.8759(8) 0.5532(7) 0.041(3) Uani 1 1 d . . . . .
H25 H 1.095941 0.837727 0.532317 0.050 Uiso 1 1 calc R U . . .
C53 C 1.0865(7) 0.9753(8) 0.6173(7) 0.042(3) Uani 1 1 d . . . . .
S7 S 0.99277(19) 1.02413(19) 0.63864(19) 0.0519(8) Uani 1 1 d . . . . .
C54 C 0.9071(7) 0.9064(7) 0.5569(6) 0.039(3) Uani 1 1 d . . . . .
C55 C 0.8092(7) 0.8852(7) 0.5226(7) 0.038(3) Uani 1 1 d . . . . .
S8 S 0.74582(19) 0.9720(2) 0.55097(19) 0.0522(8) Uani 1 1 d . . . . .
C56 C 0.6434(7) 0.8806(7) 0.4597(7) 0.044(3) Uani 1 1 d . . . . .
C57 C 0.6564(7) 0.7911(7) 0.4119(7) 0.038(3) Uani 1 1 d . . . . .
H26 H 0.607937 0.734029 0.358741 0.046 Uiso 1 1 calc R U . . .
C58 C 0.7504(6) 0.7883(7) 0.4479(6) 0.033(2) Uani 1 1 d . . . . .
C59 C 1.1893(7) 1.0409(7) 0.6702(7) 0.061(3) Uani 1 1 d . . . . .
H27 H 1.231660 1.000070 0.650368 0.091 Uiso 1 1 calc R U . . .
H28 H 1.198109 1.066587 0.739161 0.091 Uiso 1 1 calc R U . . .
H29 H 1.205546 1.099245 0.655696 0.091 Uiso 1 1 calc R U . . .
C60 C 0.5526(7) 0.9081(8) 0.4446(7) 0.058(3) Uani 1 1 d . . . . .
H30 H 0.564661 0.963318 0.425692 0.087 Uiso 1 1 calc R U . . .
H31 H 0.533937 0.931280 0.504235 0.087 Uiso 1 1 calc R U . . .
H32 H 0.500355 0.847414 0.394025 0.087 Uiso 1 1 calc R U . . .
C61 C 0.5619(6) 0.5500(7) 0.3459(7) 0.036(2) Uani 1 1 d . . . . .
C62 C 0.5804(6) 0.6191(7) 0.4449(7) 0.040(3) Uani 1 1 d . . . . .
H33 H 0.642530 0.666976 0.484014 0.048 Uiso 1 1 calc R U . . .
C63 C 0.5023(7) 0.6107(7) 0.4779(6) 0.041(3) Uani 1 1 d . . . . .
S9 S 0.39920(18) 0.5150(2) 0.38916(18) 0.0493(8) Uani 1 1 d . . . . .
C64 C 0.4645(6) 0.4852(7) 0.3075(7) 0.034(2) Uani 1 1 d . . . . .
C65 C 0.4348(7) 0.3995(8) 0.2194(7) 0.045(3) Uani 1 1 d . . . . .
S10 S 0.3234(2) 0.3033(2) 0.1703(2) 0.0674(10) Uani 1 1 d . . . . .
C66 C 0.3668(8) 0.2257(8) 0.0853(7) 0.067(4) Uani 1 1 d . . . . .
C67 C 0.4588(7) 0.2720(7) 0.0905(7) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.492907 0.238912 0.048771 0.056 Uiso 1 1 calc R U . . .
C68 C 0.5002(6) 0.3763(7) 0.1658(7) 0.040(3) Uani 1 1 d . . . . .
C69 C 0.4934(7) 0.6708(8) 0.5761(6) 0.049(3) Uani 1 1 d . . . . .
H35 H 0.557042 0.719266 0.618717 0.074 Uiso 1 1 calc R U . . .
H36 H 0.468268 0.623375 0.601301 0.074 Uiso 1 1 calc R U . . .
H37 H 0.448931 0.708916 0.572220 0.074 Uiso 1 1 calc R U . . .
C70 C 0.3007(9) 0.1180(9) 0.0107(8) 0.096(5) Uani 1 1 d . . . . .
H38 H 0.335543 0.085693 -0.033818 0.145 Uiso 1 1 calc R U . . .
H39 H 0.243370 0.122909 -0.024883 0.145 Uiso 1 1 calc R U . . .
H40 H 0.280826 0.076316 0.042818 0.145 Uiso 1 1 calc R U . . .
C71 C 0.450(2) 0.953(2) 0.9573(16) 0.138(10) Uani 0.5 1 d D U P A -1
H41 H 0.473843 0.922721 0.996305 0.207 Uiso 0.5 1 calc R U P A -1
H42 H 0.504220 1.005843 0.958259 0.207 Uiso 0.5 1 calc R U P A -1
H43 H 0.403532 0.985220 0.983510 0.207 Uiso 0.5 1 calc R U P A -1
C72 C 0.400(3) 0.869(2) 0.8541(16) 0.179(11) Uani 0.5 1 d D U P A -1
H44 H 0.346431 0.816006 0.854255 0.215 Uiso 0.5 1 calc R U P A -1
H45 H 0.446981 0.836601 0.829038 0.215 Uiso 0.5 1 calc R U P A -1
C73 C 0.359(3) 0.909(3) 0.7858(15) 0.193(11) Uani 0.5 1 d D U P A -1
H46 H 0.290986 0.902542 0.784501 0.231 Uiso 0.5 1 calc R U P A -1
H47 H 0.395874 0.982906 0.811291 0.231 Uiso 0.5 1 calc R U P A -1
C74 C 0.364(2) 0.851(3) 0.6839(15) 0.154(10) Uani 0.5 1 d D U P A -1
H48 H 0.431995 0.875387 0.683711 0.185 Uiso 0.5 1 calc R U P A -1
H49 H 0.347207 0.777612 0.667567 0.185 Uiso 0.5 1 calc R U P A -1
C75 C 0.301(2) 0.860(2) 0.6040(15) 0.153(9) Uani 0.5 1 d D U P A -1
H50 H 0.323261 0.932191 0.615908 0.184 Uiso 0.5 1 calc R U P A -1
H51 H 0.234238 0.843062 0.608235 0.184 Uiso 0.5 1 calc R U P A -1
C76 C 0.3000(16) 0.7913(16) 0.5006(14) 0.078(7) Uani 0.5 1 d D U P A -1
H52 H 0.257271 0.803531 0.455835 0.116 Uiso 0.5 1 calc R U P A -1
H53 H 0.365575 0.808179 0.493915 0.116 Uiso 0.5 1 calc R U P A -1
H54 H 0.276198 0.718695 0.486211 0.116 Uiso 0.5 1 calc R U P A -1
S11 S -0.0483(16) -0.1568(12) -0.0228(17) 0.293(9) Uani 0.5 1 d D U P B -1
S12 S 0.019(3) 0.0638(15) -0.004(2) 0.319(10) Uani 0.5 1 d D U P B -1
C77 C -0.015(11) -0.054(2) -0.030(5) 0.314(13) Uani 0.5 1 d D U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.366(11) . ?
C1 C2 1.400(11) . ?
C1 C5 1.405(11) . ?
C2 C9 1.358(11) . ?
C2 C3 1.426(11) . ?
C3 C12 1.352(11) . ?
C3 C4 1.393(11) . ?
C4 C15 1.341(11) . ?
C4 C5 1.402(11) . ?
C5 C18 1.358(11) . ?
C6 C7 1.452(11) . ?
C6 C20 1.497(12) . ?
C7 C21 1.419(12) . ?
C7 C8 1.453(11) . ?
C8 C28 1.438(11) . ?
C8 C9 1.458(11) . ?
C9 C10 1.486(11) . ?
C10 C31 1.434(11) . ?
C10 C11 1.462(11) . ?
C11 C38 1.426(11) . ?
C11 C12 1.500(11) . ?
C12 C13 1.452(11) . ?
C13 C41 1.437(12) . ?
C13 C14 1.487(11) . ?
C14 C48 1.436(12) . ?
C14 C15 1.476(12) . ?
C15 C16 1.483(11) . ?
C16 C51 1.428(11) . ?
C16 C17 1.451(11) . ?
C17 C58 1.420(12) . ?
C17 C18 1.487(11) . ?
C18 C19 1.492(11) . ?
C19 C61 1.435(12) . ?
C19 C20 1.459(11) . ?
C20 C68 1.430(12) . ?
C21 C24 1.407(11) . ?
C21 C22 1.443(12) . ?
C22 C23 1.346(11) . ?
C22 H1 0.9500 . ?
C23 C29 1.490(12) . ?
C23 S1 1.759(9) . ?
S1 C24 1.721(9) . ?
C24 C25 1.400(12) . ?
C25 C28 1.410(12) . ?
C25 S2 1.726(9) . ?
S2 C26 1.749(10) . ?
C26 C27 1.339(12) . ?
C26 C30 1.518(13) . ?
C27 C28 1.445(12) . ?
C27 H2 0.9500 . ?
C29 H3 0.9800 . ?
C29 H4 0.9800 . ?
C29 H5 0.9800 . ?
C30 H6 0.9800 . ?
C30 H7 0.9800 . ?
C30 H8 0.9800 . ?
C31 C34 1.395(11) . ?
C31 C32 1.438(11) . ?
C32 C33 1.355(11) . ?
C32 H9 0.9500 . ?
C33 C39 1.494(12) . ?
C33 S3 1.714(9) . ?
S3 C34 1.707(9) . ?
C34 C35 1.420(12) . ?
C35 C38 1.401(11) . ?
C35 S4 1.732(9) . ?
S4 C36 1.729(9) . ?
C36 C37 1.353(11) . ?
C36 C40 1.512(12) . ?
C37 C38 1.440(11) . ?
C37 H10 0.9500 . ?
C39 H11 0.9800 . ?
C39 H12 0.9800 . ?
C39 H13 0.9800 . ?
C40 H14 0.9800 . ?
C40 H15 0.9800 . ?
C40 H16 0.9800 . ?
C41 C44 1.388(11) . ?
C41 C42 1.438(11) . ?
C42 C43 1.331(12) . ?
C42 H17 0.9500 . ?
C43 C49 1.489(12) . ?
C43 S5 1.746(9) . ?
S5 C44 1.708(9) . ?
C44 C45 1.396(11) . ?
C45 C48 1.384(12) . ?
C45 S6 1.737(9) . ?
S6 C46 1.725(10) . ?
C46 C47 1.355(12) . ?
C46 C50 1.509(12) . ?
C47 C48 1.438(11) . ?
C47 H18 0.9500 . ?
C49 H19 0.9800 . ?
C49 H20 0.9800 . ?
C49 H21 0.9800 . ?
C50 H22 0.9800 . ?
C50 H23 0.9800 . ?
C50 H24 0.9800 . ?
C51 C54 1.390(12) . ?
C51 C52 1.460(12) . ?
C52 C53 1.336(12) . ?
C52 H25 0.9500 . ?
C53 C59 1.492(12) . ?
C53 S7 1.737(10) . ?
S7 C54 1.735(9) . ?
C54 C55 1.379(12) . ?
C55 C58 1.406(11) . ?
C55 S8 1.739(9) . ?
S8 C56 1.738(10) . ?
C56 C57 1.331(12) . ?
C56 C60 1.511(13) . ?
C57 C58 1.438(12) . ?
C57 H26 0.9500 . ?
C59 H27 0.9800 . ?
C59 H28 0.9800 . ?
C59 H29 0.9800 . ?
C60 H30 0.9800 . ?
C60 H31 0.9800 . ?
C60 H32 0.9800 . ?
C61 C64 1.412(11) . ?
C61 C62 1.431(12) . ?
C62 C63 1.344(12) . ?
C62 H33 0.9500 . ?
C63 C69 1.503(12) . ?
C63 S9 1.747(9) . ?
S9 C64 1.720(9) . ?
C64 C65 1.380(12) . ?
C65 C68 1.404(12) . ?
C65 S10 1.730(10) . ?
S10 C66 1.720(12) . ?
C66 C67 1.352(13) . ?
C66 C70 1.527(13) . ?
C67 C68 1.440(12) . ?
C67 H34 0.9500 . ?
C69 H35 0.9800 . ?
C69 H36 0.9800 . ?
C69 H37 0.9800 . ?
C70 H38 0.9800 . ?
C70 H39 0.9800 . ?
C70 H40 0.9800 . ?
C71 C72 1.532(10) . ?
C71 H41 0.9800 . ?
C71 H42 0.9800 . ?
C71 H43 0.9800 . ?
C72 C73 1.542(10) . ?
C72 H44 0.9900 . ?
C72 H45 0.9900 . ?
C73 C74 1.522(10) . ?
C73 H46 0.9900 . ?
C73 H47 0.9900 . ?
C74 C75 1.515(10) . ?
C74 H48 0.9900 . ?
C74 H49 0.9900 . ?
C75 C76 1.543(10) . ?
C75 H50 0.9900 . ?
C75 H51 0.9900 . ?
C76 H52 0.9800 . ?
C76 H53 0.9800 . ?
C76 H54 0.9800 . ?
S11 C77 1.569(10) . ?
S12 C77 1.573(10) . ?

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
C6 C1 C2 125.1(8) . . ?
C6 C1 C5 125.6(8) . . ?
C2 C1 C5 108.7(8) . . ?
C9 C2 C1 126.0(8) . . ?
C9 C2 C3 125.4(8) . . ?
C1 C2 C3 106.6(7) . . ?
C12 C3 C4 125.8(8) . . ?
C12 C3 C2 124.2(8) . . ?
C4 C3 C2 108.2(8) . . ?
C15 C4 C3 125.1(8) . . ?
C15 C4 C5 124.8(8) . . ?
C3 C4 C5 108.4(7) . . ?
C18 C5 C4 125.0(8) . . ?
C18 C5 C1 125.8(8) . . ?
C4 C5 C1 107.6(8) . . ?
C1 C6 C7 111.2(8) . . ?
C1 C6 C20 112.1(8) . . ?
C7 C6 C20 135.8(8) . . ?
C21 C7 C6 120.6(8) . . ?
C21 C7 C8 117.5(8) . . ?
C6 C7 C8 121.8(8) . . ?
C28 C8 C7 115.9(7) . . ?
C28 C8 C9 124.0(8) . . ?
C7 C8 C9 120.1(8) . . ?
C2 C9 C8 112.4(7) . . ?
C2 C9 C10 109.6(7) . . ?
C8 C9 C10 137.8(8) . . ?
C31 C10 C11 116.7(7) . . ?
C31 C10 C9 120.8(8) . . ?
C11 C10 C9 121.6(7) . . ?
C38 C11 C10 120.2(8) . . ?
C38 C11 C12 118.7(7) . . ?
C10 C11 C12 119.3(7) . . ?
C3 C12 C13 112.7(8) . . ?
C3 C12 C11 110.5(8) . . ?
C13 C12 C11 136.8(8) . . ?
C41 C13 C12 119.8(8) . . ?
C41 C13 C14 118.2(8) . . ?
C12 C13 C14 121.1(8) . . ?
C48 C14 C15 123.0(8) . . ?
C48 C14 C13 117.1(8) . . ?
C15 C14 C13 119.1(7) . . ?
C4 C15 C14 113.6(8) . . ?
C4 C15 C16 109.9(8) . . ?
C14 C15 C16 136.4(8) . . ?
C51 C16 C17 117.7(8) . . ?
C51 C16 C15 120.8(7) . . ?
C17 C16 C15 120.0(7) . . ?
C58 C17 C16 118.8(8) . . ?
C58 C17 C18 119.9(8) . . ?
C16 C17 C18 120.4(8) . . ?
C5 C18 C17 109.2(8) . . ?
C5 C18 C19 112.8(8) . . ?
C17 C18 C19 138.0(8) . . ?
C61 C19 C20 118.2(7) . . ?
C61 C19 C18 120.5(8) . . ?
C20 C19 C18 120.6(8) . . ?
C68 C20 C19 118.0(8) . . ?
C68 C20 C6 120.1(7) . . ?
C19 C20 C6 121.3(7) . . ?
C24 C21 C7 121.7(8) . . ?
C24 C21 C22 110.4(8) . . ?
C7 C21 C22 127.9(8) . . ?
C23 C22 C21 114.7(9) . . ?
C23 C22 H1 122.7 . . ?
C21 C22 H1 122.7 . . ?
C22 C23 C29 128.2(9) . . ?
C22 C23 S1 111.0(7) . . ?
C29 C23 S1 120.7(7) . . ?
C24 S1 C23 91.7(4) . . ?
C25 C24 C21 118.7(8) . . ?
C25 C24 S1 129.2(7) . . ?
C21 C24 S1 112.1(7) . . ?
C24 C25 C28 120.3(8) . . ?
C24 C25 S2 127.9(7) . . ?
C28 C25 S2 111.8(7) . . ?
C25 S2 C26 91.6(5) . . ?
C27 C26 C30 127.6(9) . . ?
C27 C26 S2 111.8(7) . . ?
C30 C26 S2 120.6(7) . . ?
C26 C27 C28 114.3(9) . . ?
C26 C27 H2 122.9 . . ?
C28 C27 H2 122.9 . . ?
C25 C28 C8 121.2(8) . . ?
C25 C28 C27 110.5(8) . . ?
C8 C28 C27 128.3(8) . . ?
C23 C29 H3 109.5 . . ?
C23 C29 H4 109.5 . . ?
H3 C29 H4 109.5 . . ?
C23 C29 H5 109.5 . . ?
H3 C29 H5 109.5 . . ?
H4 C29 H5 109.5 . . ?
C26 C30 H6 109.5 . . ?
C26 C30 H7 109.5 . . ?
H6 C30 H7 109.5 . . ?
C26 C30 H8 109.5 . . ?
H6 C30 H8 109.5 . . ?
H7 C30 H8 109.5 . . ?
C34 C31 C10 122.5(8) . . ?
C34 C31 C32 108.2(8) . . ?
C10 C31 C32 128.6(8) . . ?
C33 C32 C31 114.5(8) . . ?
C33 C32 H9 122.8 . . ?
C31 C32 H9 122.8 . . ?
C32 C33 C39 126.5(8) . . ?
C32 C33 S3 112.0(7) . . ?
C39 C33 S3 121.5(7) . . ?
C34 S3 C33 91.0(4) . . ?
C31 C34 C35 119.3(8) . . ?
C31 C34 S3 114.0(7) . . ?
C35 C34 S3 126.1(7) . . ?
C38 C35 C34 121.1(8) . . ?
C38 C35 S4 111.8(7) . . ?
C34 C35 S4 125.4(7) . . ?
C36 S4 C35 91.3(4) . . ?
C37 C36 C40 127.0(8) . . ?
C37 C36 S4 112.8(7) . . ?
C40 C36 S4 120.1(7) . . ?
C36 C37 C38 113.1(8) . . ?
C36 C37 H10 123.5 . . ?
C38 C37 H10 123.5 . . ?
C35 C38 C11 119.8(8) . . ?
C35 C38 C37 111.0(8) . . ?
C11 C38 C37 128.6(8) . . ?
C33 C39 H11 109.5 . . ?
C33 C39 H12 109.5 . . ?
H11 C39 H12 109.5 . . ?
C33 C39 H13 109.5 . . ?
H11 C39 H13 109.5 . . ?
H12 C39 H13 109.5 . . ?
C36 C40 H14 109.5 . . ?
C36 C40 H15 109.5 . . ?
H14 C40 H15 109.5 . . ?
C36 C40 H16 109.5 . . ?
H14 C40 H16 109.5 . . ?
H15 C40 H16 109.5 . . ?
C44 C41 C13 121.0(8) . . ?
C44 C41 C42 110.6(8) . . ?
C13 C41 C42 127.8(8) . . ?
C43 C42 C41 113.8(9) . . ?
C43 C42 H17 123.1 . . ?
C41 C42 H17 123.1 . . ?
C42 C43 C49 128.2(8) . . ?
C42 C43 S5 112.0(7) . . ?
C49 C43 S5 119.6(8) . . ?
C44 S5 C43 91.0(5) . . ?
C41 C44 C45 120.6(8) . . ?
C41 C44 S5 112.6(7) . . ?
C45 C44 S5 125.3(7) . . ?
C48 C45 C44 121.2(8) . . ?
C48 C45 S6 112.7(7) . . ?
C44 C45 S6 125.5(7) . . ?
C46 S6 C45 91.4(5) . . ?
C47 C46 C50 128.0(9) . . ?
C47 C46 S6 111.2(7) . . ?
C50 C46 S6 120.8(7) . . ?
C46 C47 C48 115.0(9) . . ?
C46 C47 H18 122.5 . . ?
C48 C47 H18 122.5 . . ?
C45 C48 C14 121.5(8) . . ?
C45 C48 C47 109.6(8) . . ?
C14 C48 C47 128.8(9) . . ?
C43 C49 H19 109.5 . . ?
C43 C49 H20 109.5 . . ?
H19 C49 H20 109.5 . . ?
C43 C49 H21 109.5 . . ?
H19 C49 H21 109.5 . . ?
H20 C49 H21 109.5 . . ?
C46 C50 H22 109.5 . . ?
C46 C50 H23 109.5 . . ?
H22 C50 H23 109.5 . . ?
C46 C50 H24 109.5 . . ?
H22 C50 H24 109.5 . . ?
H23 C50 H24 109.5 . . ?
C54 C51 C16 121.6(8) . . ?
C54 C51 C52 110.2(8) . . ?
C16 C51 C52 128.0(8) . . ?
C53 C52 C51 114.0(9) . . ?
C53 C52 H25 123.0 . . ?
C51 C52 H25 123.0 . . ?
C52 C53 C59 126.9(9) . . ?
C52 C53 S7 112.1(7) . . ?
C59 C53 S7 120.9(8) . . ?
C54 S7 C53 91.5(5) . . ?
C55 C54 C51 120.1(8) . . ?
C55 C54 S7 127.5(8) . . ?
C51 C54 S7 112.1(7) . . ?
C54 C55 C58 120.9(8) . . ?
C54 C55 S8 127.1(7) . . ?
C58 C55 S8 111.5(7) . . ?
C56 S8 C55 90.9(5) . . ?
C57 C56 C60 127.9(9) . . ?
C57 C56 S8 112.8(8) . . ?
C60 C56 S8 119.3(7) . . ?
C56 C57 C58 114.0(8) . . ?
C56 C57 H26 123.0 . . ?
C58 C57 H26 123.0 . . ?
C55 C58 C17 120.4(8) . . ?
C55 C58 C57 110.6(8) . . ?
C17 C58 C57 128.6(8) . . ?
C53 C59 H27 109.5 . . ?
C53 C59 H28 109.5 . . ?
H27 C59 H28 109.5 . . ?
C53 C59 H29 109.5 . . ?
H27 C59 H29 109.5 . . ?
H28 C59 H29 109.5 . . ?
C56 C60 H30 109.5 . . ?
C56 C60 H31 109.5 . . ?
H30 C60 H31 109.5 . . ?
C56 C60 H32 109.5 . . ?
H30 C60 H32 109.5 . . ?
H31 C60 H32 109.5 . . ?
C64 C61 C62 110.1(8) . . ?
C64 C61 C19 120.3(8) . . ?
C62 C61 C19 129.6(8) . . ?
C63 C62 C61 114.4(8) . . ?
C63 C62 H33 122.8 . . ?
C61 C62 H33 122.8 . . ?
C62 C63 C69 129.5(9) . . ?
C62 C63 S9 111.9(7) . . ?
C69 C63 S9 118.5(7) . . ?
C64 S9 C63 91.1(5) . . ?
C65 C64 C61 120.2(8) . . ?
C65 C64 S9 126.6(7) . . ?
C61 C64 S9 112.4(7) . . ?
C64 C65 C68 120.8(8) . . ?
C64 C65 S10 125.8(8) . . ?
C68 C65 S10 113.0(7) . . ?
C66 S10 C65 90.4(5) . . ?
C67 C66 C70 126.6(10) . . ?
C67 C66 S10 113.4(8) . . ?
C70 C66 S10 120.0(9) . . ?
C66 C67 C68 113.4(9) . . ?
C66 C67 H34 123.3 . . ?
C68 C67 H34 123.3 . . ?
C65 C68 C20 120.5(8) . . ?
C65 C68 C67 109.4(8) . . ?
C20 C68 C67 130.0(9) . . ?
C63 C69 H35 109.5 . . ?
C63 C69 H36 109.5 . . ?
H35 C69 H36 109.5 . . ?
C63 C69 H37 109.5 . . ?
H35 C69 H37 109.5 . . ?
H36 C69 H37 109.5 . . ?
C66 C70 H38 109.5 . . ?
C66 C70 H39 109.5 . . ?
H38 C70 H39 109.5 . . ?
C66 C70 H40 109.5 . . ?
H38 C70 H40 109.5 . . ?
H39 C70 H40 109.5 . . ?
C72 C71 H41 109.5 . . ?
C72 C71 H42 109.5 . . ?
H41 C71 H42 109.5 . . ?
C72 C71 H43 109.5 . . ?
H41 C71 H43 109.5 . . ?
H42 C71 H43 109.5 . . ?
C71 C72 C73 114.1(14) . . ?
C71 C72 H44 108.7 . . ?
C73 C72 H44 108.7 . . ?
C71 C72 H45 108.7 . . ?
C73 C72 H45 108.7 . . ?
H44 C72 H45 107.6 . . ?
C74 C73 C72 113.6(14) . . ?
C74 C73 H46 108.8 . . ?
C72 C73 H46 108.8 . . ?
C74 C73 H47 108.8 . . ?
C72 C73 H47 108.8 . . ?
H46 C73 H47 107.7 . . ?
C75 C74 C73 118.9(15) . . ?
C75 C74 H48 107.6 . . ?
C73 C74 H48 107.6 . . ?
C75 C74 H49 107.6 . . ?
C73 C74 H49 107.6 . . ?
H48 C74 H49 107.0 . . ?
C74 C75 C76 117.3(14) . . ?
C74 C75 H50 108.0 . . ?
C76 C75 H50 108.0 . . ?
C74 C75 H51 108.0 . . ?
C76 C75 H51 108.0 . . ?
H50 C75 H51 107.2 . . ?
C75 C76 H52 109.5 . . ?
C75 C76 H53 109.5 . . ?
H52 C76 H53 109.5 . . ?
C75 C76 H54 109.5 . . ?
H52 C76 H54 109.5 . . ?
H53 C76 H54 109.5 . . ?
S11 C77 S12 162(4) . . ?

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 C9 0.3(16) . . . . ?
C5 C1 C2 C9 172.2(9) . . . . ?
C6 C1 C2 C3 -164.3(9) . . . . ?
C5 C1 C2 C3 7.6(11) . . . . ?
C9 C2 C3 C12 -5.7(15) . . . . ?
C1 C2 C3 C12 159.1(9) . . . . ?
C9 C2 C3 C4 -171.1(9) . . . . ?
C1 C2 C3 C4 -6.3(11) . . . . ?
C12 C3 C4 C15 3.0(16) . . . . ?
C2 C3 C4 C15 168.1(9) . . . . ?
C12 C3 C4 C5 -162.4(9) . . . . ?
C2 C3 C4 C5 2.8(11) . . . . ?
C15 C4 C5 C18 2.9(15) . . . . ?
C3 C4 C5 C18 168.4(9) . . . . ?
C15 C4 C5 C1 -163.5(9) . . . . ?
C3 C4 C5 C1 1.9(11) . . . . ?
C6 C1 C5 C18 -0.5(16) . . . . ?
C2 C1 C5 C18 -172.3(9) . . . . ?
C6 C1 C5 C4 165.9(9) . . . . ?
C2 C1 C5 C4 -6.0(11) . . . . ?
C2 C1 C6 C7 -10.8(13) . . . . ?
C5 C1 C6 C7 178.6(9) . . . . ?
C2 C1 C6 C20 159.8(9) . . . . ?
C5 C1 C6 C20 -10.8(14) . . . . ?
C1 C6 C7 C21 -155.8(9) . . . . ?
C20 C6 C7 C21 36.7(16) . . . . ?
C1 C6 C7 C8 20.9(12) . . . . ?
C20 C6 C7 C8 -146.6(10) . . . . ?
C21 C7 C8 C28 -25.6(12) . . . . ?
C6 C7 C8 C28 157.6(8) . . . . ?
C21 C7 C8 C9 155.4(8) . . . . ?
C6 C7 C8 C9 -21.4(13) . . . . ?
C1 C2 C9 C8 1.0(14) . . . . ?
C3 C2 C9 C8 162.8(9) . . . . ?
C1 C2 C9 C10 177.4(9) . . . . ?
C3 C2 C9 C10 -20.8(13) . . . . ?
C28 C8 C9 C2 -169.8(8) . . . . ?
C7 C8 C9 C2 9.2(12) . . . . ?
C28 C8 C9 C10 15.2(17) . . . . ?
C7 C8 C9 C10 -165.8(10) . . . . ?
C2 C9 C10 C31 -145.1(9) . . . . ?
C8 C9 C10 C31 29.9(16) . . . . ?
C2 C9 C10 C11 23.6(12) . . . . ?
C8 C9 C10 C11 -161.4(10) . . . . ?
C31 C10 C11 C38 1.5(12) . . . . ?
C9 C10 C11 C38 -167.7(8) . . . . ?
C31 C10 C11 C12 166.4(8) . . . . ?
C9 C10 C11 C12 -2.8(12) . . . . ?
C4 C3 C12 C13 11.5(13) . . . . ?
C2 C3 C12 C13 -151.3(9) . . . . ?
C4 C3 C12 C11 -169.7(9) . . . . ?
C2 C3 C12 C11 27.5(12) . . . . ?
C38 C11 C12 C3 142.9(8) . . . . ?
C10 C11 C12 C3 -22.3(11) . . . . ?
C38 C11 C12 C13 -38.8(15) . . . . ?
C10 C11 C12 C13 156.1(10) . . . . ?
C3 C12 C13 C41 154.7(8) . . . . ?
C11 C12 C13 C41 -23.6(15) . . . . ?
C3 C12 C13 C14 -13.8(12) . . . . ?
C11 C12 C13 C14 167.8(9) . . . . ?
C41 C13 C14 C48 4.4(11) . . . . ?
C12 C13 C14 C48 173.1(8) . . . . ?
C41 C13 C14 C15 -165.3(7) . . . . ?
C12 C13 C14 C15 3.4(12) . . . . ?
C3 C4 C15 C14 -14.1(13) . . . . ?
C5 C4 C15 C14 149.0(9) . . . . ?
C3 C4 C15 C16 169.2(9) . . . . ?
C5 C4 C15 C16 -27.7(12) . . . . ?
C48 C14 C15 C4 -158.7(8) . . . . ?
C13 C14 C15 C4 10.4(11) . . . . ?
C48 C14 C15 C16 16.8(15) . . . . ?
C13 C14 C15 C16 -174.2(9) . . . . ?
C4 C15 C16 C51 -141.6(9) . . . . ?
C14 C15 C16 C51 42.8(15) . . . . ?
C4 C15 C16 C17 24.1(11) . . . . ?
C14 C15 C16 C17 -151.5(9) . . . . ?
C51 C16 C17 C58 -1.6(12) . . . . ?
C15 C16 C17 C58 -167.8(8) . . . . ?
C51 C16 C17 C18 168.0(8) . . . . ?
C15 C16 C17 C18 1.8(13) . . . . ?
C4 C5 C18 C17 24.3(13) . . . . ?
C1 C5 C18 C17 -171.6(9) . . . . ?
C4 C5 C18 C19 -153.5(9) . . . . ?
C1 C5 C18 C19 10.6(13) . . . . ?
C58 C17 C18 C5 144.4(9) . . . . ?
C16 C17 C18 C5 -25.1(12) . . . . ?
C58 C17 C18 C19 -38.7(15) . . . . ?
C16 C17 C18 C19 151.8(10) . . . . ?
C5 C18 C19 C61 161.9(9) . . . . ?
C17 C18 C19 C61 -15.0(16) . . . . ?
C5 C18 C19 C20 -8.8(12) . . . . ?
C17 C18 C19 C20 174.3(10) . . . . ?
C61 C19 C20 C68 -2.3(13) . . . . ?
C18 C19 C20 C68 168.6(8) . . . . ?
C61 C19 C20 C6 -172.9(8) . . . . ?
C18 C19 C20 C6 -2.0(13) . . . . ?
C1 C6 C20 C68 -159.0(9) . . . . ?
C7 C6 C20 C68 8.4(16) . . . . ?
C1 C6 C20 C19 11.4(12) . . . . ?
C7 C6 C20 C19 178.8(10) . . . . ?
C6 C7 C21 C24 -164.0(8) . . . . ?
C8 C7 C21 C24 19.2(13) . . . . ?
C6 C7 C21 C22 16.9(14) . . . . ?
C8 C7 C21 C22 -159.9(9) . . . . ?
C24 C21 C22 C23 1.2(12) . . . . ?
C7 C21 C22 C23 -179.6(9) . . . . ?
C21 C22 C23 C29 177.2(9) . . . . ?
C21 C22 C23 S1 0.1(11) . . . . ?
C22 C23 S1 C24 -1.1(8) . . . . ?
C29 C23 S1 C24 -178.4(8) . . . . ?
C7 C21 C24 C25 -1.9(13) . . . . ?
C22 C21 C24 C25 177.3(8) . . . . ?
C7 C21 C24 S1 178.8(7) . . . . ?
C22 C21 C24 S1 -2.0(10) . . . . ?
C23 S1 C24 C25 -177.4(9) . . . . ?
C23 S1 C24 C21 1.8(7) . . . . ?
C21 C24 C25 C28 -8.3(13) . . . . ?
S1 C24 C25 C28 170.9(7) . . . . ?
C21 C24 C25 S2 172.4(7) . . . . ?
S1 C24 C25 S2 -8.4(14) . . . . ?
C24 C25 S2 C26 -178.1(9) . . . . ?
C28 C25 S2 C26 2.5(8) . . . . ?
C25 S2 C26 C27 -1.1(8) . . . . ?
C25 S2 C26 C30 179.2(8) . . . . ?
C30 C26 C27 C28 179.0(9) . . . . ?
S2 C26 C27 C28 -0.6(11) . . . . ?
C24 C25 C28 C8 0.7(14) . . . . ?
S2 C25 C28 C8 -179.9(7) . . . . ?
C24 C25 C28 C27 177.3(8) . . . . ?
S2 C25 C28 C27 -3.3(10) . . . . ?
C7 C8 C28 C25 16.3(13) . . . . ?
C9 C8 C28 C25 -164.7(9) . . . . ?
C7 C8 C28 C27 -159.7(9) . . . . ?
C9 C8 C28 C27 19.3(15) . . . . ?
C26 C27 C28 C25 2.5(12) . . . . ?
C26 C27 C28 C8 178.8(9) . . . . ?
C11 C10 C31 C34 4.3(13) . . . . ?
C9 C10 C31 C34 173.6(8) . . . . ?
C11 C10 C31 C32 -165.1(9) . . . . ?
C9 C10 C31 C32 4.2(14) . . . . ?
C34 C31 C32 C33 4.9(11) . . . . ?
C10 C31 C32 C33 175.6(9) . . . . ?
C31 C32 C33 C39 178.5(9) . . . . ?
C31 C32 C33 S3 -1.9(11) . . . . ?
C32 C33 S3 C34 -1.3(7) . . . . ?
C39 C33 S3 C34 178.3(8) . . . . ?
C10 C31 C34 C35 -5.7(13) . . . . ?
C32 C31 C34 C35 165.7(8) . . . . ?
C10 C31 C34 S3 -177.2(7) . . . . ?
C32 C31 C34 S3 -5.9(10) . . . . ?
C33 S3 C34 C31 4.3(7) . . . . ?
C33 S3 C34 C35 -166.6(9) . . . . ?
C31 C34 C35 C38 1.0(14) . . . . ?
S3 C34 C35 C38 171.5(7) . . . . ?
C31 C34 C35 S4 -162.9(7) . . . . ?
S3 C34 C35 S4 7.6(13) . . . . ?
C38 C35 S4 C36 -0.1(7) . . . . ?
C34 C35 S4 C36 165.0(9) . . . . ?
C35 S4 C36 C37 1.6(8) . . . . ?
C35 S4 C36 C40 -174.2(8) . . . . ?
C40 C36 C37 C38 172.9(9) . . . . ?
S4 C36 C37 C38 -2.6(11) . . . . ?
C34 C35 C38 C11 4.6(14) . . . . ?
S4 C35 C38 C11 170.5(7) . . . . ?
C34 C35 C38 C37 -167.2(8) . . . . ?
S4 C35 C38 C37 -1.3(10) . . . . ?
C10 C11 C38 C35 -5.8(13) . . . . ?
C12 C11 C38 C35 -170.8(8) . . . . ?
C10 C11 C38 C37 164.4(9) . . . . ?
C12 C11 C38 C37 -0.7(14) . . . . ?
C36 C37 C38 C35 2.5(11) . . . . ?
C36 C37 C38 C11 -168.4(9) . . . . ?
C12 C13 C41 C44 -176.7(8) . . . . ?
C14 C13 C41 C44 -7.8(12) . . . . ?
C12 C13 C41 C42 -7.2(13) . . . . ?
C14 C13 C41 C42 161.6(8) . . . . ?
C44 C41 C42 C43 0.9(11) . . . . ?
C13 C41 C42 C43 -169.5(8) . . . . ?
C41 C42 C43 C49 172.9(9) . . . . ?
C41 C42 C43 S5 -1.5(10) . . . . ?
C42 C43 S5 C44 1.3(8) . . . . ?
C49 C43 S5 C44 -173.7(8) . . . . ?
C13 C41 C44 C45 4.3(13) . . . . ?
C42 C41 C44 C45 -166.8(8) . . . . ?
C13 C41 C44 S5 171.2(6) . . . . ?
C42 C41 C44 S5 0.1(9) . . . . ?
C43 S5 C44 C41 -0.8(7) . . . . ?
C43 S5 C44 C45 165.4(8) . . . . ?
C41 C44 C45 C48 2.9(13) . . . . ?
S5 C44 C45 C48 -162.2(7) . . . . ?
C41 C44 C45 S6 173.7(7) . . . . ?
S5 C44 C45 S6 8.6(12) . . . . ?
C48 C45 S6 C46 0.6(7) . . . . ?
C44 C45 S6 C46 -170.8(8) . . . . ?
C45 S6 C46 C47 0.7(7) . . . . ?
C45 S6 C46 C50 -179.1(8) . . . . ?
C50 C46 C47 C48 177.9(8) . . . . ?
S6 C46 C47 C48 -1.9(10) . . . . ?
C44 C45 C48 C14 -6.4(13) . . . . ?
S6 C45 C48 C14 -178.2(6) . . . . ?
C44 C45 C48 C47 170.1(8) . . . . ?
S6 C45 C48 C47 -1.7(9) . . . . ?
C15 C14 C48 C45 171.8(8) . . . . ?
C13 C14 C48 C45 2.5(12) . . . . ?
C15 C14 C48 C47 -4.0(14) . . . . ?
C13 C14 C48 C47 -173.3(8) . . . . ?
C46 C47 C48 C45 2.4(11) . . . . ?
C46 C47 C48 C14 178.6(9) . . . . ?
C17 C16 C51 C54 6.7(13) . . . . ?
C15 C16 C51 C54 172.8(8) . . . . ?
C17 C16 C51 C52 -168.3(9) . . . . ?
C15 C16 C51 C52 -2.3(14) . . . . ?
C54 C51 C52 C53 3.4(12) . . . . ?
C16 C51 C52 C53 178.9(9) . . . . ?
C51 C52 C53 C59 176.4(9) . . . . ?
C51 C52 C53 S7 -1.4(11) . . . . ?
C52 C53 S7 C54 -0.7(8) . . . . ?
C59 C53 S7 C54 -178.7(9) . . . . ?
C16 C51 C54 C55 -5.7(14) . . . . ?
C52 C51 C54 C55 170.1(9) . . . . ?
C16 C51 C54 S7 -179.7(7) . . . . ?
C52 C51 C54 S7 -3.9(10) . . . . ?
C53 S7 C54 C55 -170.7(10) . . . . ?
C53 S7 C54 C51 2.7(8) . . . . ?
C51 C54 C55 C58 -0.5(14) . . . . ?
S7 C54 C55 C58 172.5(8) . . . . ?
C51 C54 C55 S8 -171.8(7) . . . . ?
S7 C54 C55 S8 1.2(14) . . . . ?
C54 C55 S8 C56 169.4(9) . . . . ?
C58 C55 S8 C56 -2.6(8) . . . . ?
C55 S8 C56 C57 0.3(8) . . . . ?
C55 S8 C56 C60 179.0(8) . . . . ?
C60 C56 C57 C58 -176.5(9) . . . . ?
S8 C56 C57 C58 2.0(11) . . . . ?
C54 C55 C58 C17 5.5(14) . . . . ?
S8 C55 C58 C17 178.0(7) . . . . ?
C54 C55 C58 C57 -168.5(9) . . . . ?
S8 C55 C58 C57 4.1(10) . . . . ?
C16 C17 C58 C55 -4.3(13) . . . . ?
C18 C17 C58 C55 -173.9(8) . . . . ?
C16 C17 C58 C57 168.5(9) . . . . ?
C18 C17 C58 C57 -1.1(15) . . . . ?
C56 C57 C58 C55 -3.9(12) . . . . ?
C56 C57 C58 C17 -177.3(9) . . . . ?
C20 C19 C61 C64 -10.0(13) . . . . ?
C18 C19 C61 C64 179.1(8) . . . . ?
C20 C19 C61 C62 168.9(9) . . . . ?
C18 C19 C61 C62 -2.0(15) . . . . ?
C64 C61 C62 C63 -2.7(12) . . . . ?
C19 C61 C62 C63 178.4(10) . . . . ?
C61 C62 C63 C69 -178.7(9) . . . . ?
C61 C62 C63 S9 0.7(12) . . . . ?
C62 C63 S9 C64 1.1(8) . . . . ?
C69 C63 S9 C64 -179.4(8) . . . . ?
C62 C61 C64 C65 -167.1(9) . . . . ?
C19 C61 C64 C65 12.0(14) . . . . ?
C62 C61 C64 S9 3.5(10) . . . . ?
C19 C61 C64 S9 -177.5(7) . . . . ?
C63 S9 C64 C65 167.1(9) . . . . ?
C63 S9 C64 C61 -2.7(7) . . . . ?
C61 C64 C65 C68 -1.2(15) . . . . ?
S9 C64 C65 C68 -170.3(8) . . . . ?
C61 C64 C65 S10 170.3(8) . . . . ?
S9 C64 C65 S10 1.2(14) . . . . ?
C64 C65 S10 C66 -166.2(10) . . . . ?
C68 C65 S10 C66 6.0(9) . . . . ?
C65 S10 C66 C67 -3.1(10) . . . . ?
C65 S10 C66 C70 179.8(11) . . . . ?
C70 C66 C67 C68 176.4(12) . . . . ?
S10 C66 C67 C68 -0.5(13) . . . . ?
C64 C65 C68 C20 -11.4(15) . . . . ?
S10 C65 C68 C20 176.0(7) . . . . ?
C64 C65 C68 C67 165.4(9) . . . . ?
S10 C65 C68 C67 -7.2(11) . . . . ?
C19 C20 C68 C65 12.9(14) . . . . ?
C6 C20 C68 C65 -176.4(9) . . . . ?
C19 C20 C68 C67 -163.2(10) . . . . ?
C6 C20 C68 C67 7.5(16) . . . . ?
C66 C67 C68 C65 4.9(13) . . . . ?
C66 C67 C68 C20 -178.7(11) . . . . ?
C71 C72 C73 C74 146(3) . . . . ?
C72 C73 C74 C75 162(3) . . . . ?
C73 C74 C75 C76 -174(3) . . . . ?

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.106


_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1865258'
_audit_update_record             
;
2018-09-01 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H32 Cl4 S5'
_chemical_formula_weight         1259.12

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      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                   11.7912(14)
_cell_length_b                   15.1661(13)
_cell_length_c                   17.2181(19)
_cell_angle_alpha                66.531(7)
_cell_angle_beta                 86.454(10)
_cell_angle_gamma                69.296(8)
_cell_volume                     2630.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123

_cell_measurement_reflns_used    4652

_cell_measurement_theta_min      3.0

_cell_measurement_theta_max      25.4


_exptl_crystal_description       Block

_exptl_crystal_colour            Yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             1284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20

_exptl_crystal_size_mid          0.05

_exptl_crystal_size_min          0.03

_exptl_absorpt_coefficient_mu    0.477
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   Multi-scan

_exptl_absorpt_correction_T_min  0.870

_exptl_absorpt_correction_T_max  1.000

_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku CrystalClear-SM Expert 2.1 b29
;

_diffrn_measurement_method       'profile data from ω-scans'

_diffrn_detector_area_resol_mean 5.8140

_diffrn_reflns_number            24536
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             9106
_reflns_number_gt                7095
_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       
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_cell_refinement       
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_data_reduction        
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0851P)²+6.4787P] 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         9106
_refine_ls_number_parameters     780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1679
_refine_ls_wR_factor_gt          0.1560
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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 0.7698(3) 0.2616(3) 0.7347(2) 0.0188(7) Uani 1 1 d . . . . .
C2 C 0.7416(3) 0.1950(3) 0.7072(2) 0.0186(7) Uani 1 1 d . . . . .
C3 C 0.7394(3) 0.1099(3) 0.7792(2) 0.0180(7) Uani 1 1 d . . . . .
C4 C 0.7696(3) 0.1212(3) 0.8522(2) 0.0174(7) Uani 1 1 d . . . . .
C5 C 0.7955(3) 0.2126(3) 0.8240(2) 0.0172(7) Uani 1 1 d . . . . .
C6 C 0.7915(3) 0.3475(3) 0.6835(2) 0.0173(7) Uani 1 1 d . . . . .
C7 C 0.7566(3) 0.3784(3) 0.5924(2) 0.0197(8) Uani 1 1 d . . . . .
C8 C 0.7395(3) 0.3055(3) 0.5653(2) 0.0198(8) Uani 1 1 d . . . . .
C9 C 0.7420(3) 0.2037(3) 0.6250(2) 0.0193(8) Uani 1 1 d . . . . .
C10 C 0.7454(3) 0.1101(3) 0.6166(2) 0.0215(8) Uani 1 1 d . . . . .
C11 C 0.7334(3) 0.0255(3) 0.6916(2) 0.0199(8) Uani 1 1 d . . . . .
C12 C 0.7269(3) 0.0250(3) 0.7768(2) 0.0181(7) Uani 1 1 d . . . . .
C13 C 0.7134(3) -0.0469(3) 0.8625(2) 0.0180(7) Uani 1 1 d . . . . .
C14 C 0.7401(3) -0.0335(3) 0.9369(2) 0.0168(7) Uani 1 1 d . . . . .
C15 C 0.7857(3) 0.0485(3) 0.9337(2) 0.0157(7) Uani 1 1 d . . . . .
C16 C 0.8363(3) 0.0741(3) 0.9946(2) 0.0164(7) Uani 1 1 d . . . . .
C17 C 0.8763(3) 0.1632(3) 0.9633(2) 0.0167(7) Uani 1 1 d . . . . .
C18 C 0.8573(3) 0.2370(3) 0.8723(2) 0.0155(7) Uani 1 1 d . . . . .
C19 C 0.8965(3) 0.3254(3) 0.8200(2) 0.0174(7) Uani 1 1 d . . . . .
C20 C 0.8564(3) 0.3807(3) 0.7295(2) 0.0178(7) Uani 1 1 d . . . . .
C21 C 0.9040(3) 0.4589(3) 0.6780(2) 0.0194(8) Uani 1 1 d . . . . .
C22 C 0.8602(3) 0.5360(3) 0.5933(2) 0.0219(8) Uani 1 1 d . . . . .
C23 C 0.9389(4) 0.5864(3) 0.5583(3) 0.0262(9) Uani 1 1 d . . . . .
C24 C 0.9321(4) 0.6659(3) 0.4704(3) 0.0321(10) Uani 1 1 d . . . . .
H1 H 0.887326 0.655729 0.430592 0.048 Uiso 1 1 calc R U . . .
H2 H 1.014624 0.659336 0.453558 0.048 Uiso 1 1 calc R U . . .
H3 H 0.889900 0.734792 0.469639 0.048 Uiso 1 1 calc R U . . .
S1 S 1.06373(9) 0.54551(7) 0.62888(7) 0.0274(2) Uani 1 1 d . . . . .
C25 C 1.0096(3) 0.4605(3) 0.7067(2) 0.0217(8) Uani 1 1 d . . . . .
C26 C 1.0576(3) 0.4049(3) 0.7927(2) 0.0214(8) Uani 1 1 d . . . . .
C27 C 1.1652(3) 0.4128(3) 0.8184(3) 0.0251(8) Uani 1 1 d . . . . .
H4 H 1.207414 0.450074 0.777574 0.030 Uiso 1 1 calc R U . . .
C28 C 1.2064(4) 0.3659(3) 0.9026(3) 0.0318(10) Uani 1 1 d . . . . .
H5 H 1.281780 0.364736 0.920420 0.038 Uiso 1 1 calc R U . . .
C29 C 1.1372(4) 0.3202(3) 0.9616(3) 0.0297(9) Uani 1 1 d . . . . .
H6 H 1.164980 0.290745 1.020146 0.036 Uiso 1 1 calc R U . . .
C30 C 1.0284(3) 0.3151(3) 0.9391(2) 0.0233(8) Uani 1 1 d . . . . .
C31 C 0.9905(3) 0.3491(3) 0.8518(2) 0.0195(8) Uani 1 1 d . . . . .
C32 C 0.9663(3) 0.2685(3) 1.0125(2) 0.0232(8) Uani 1 1 d . . . . .
C33 C 0.9744(4) 0.2817(3) 1.0861(3) 0.0290(9) Uani 1 1 d . . . . .
C34 C 0.9952(5) 0.3657(3) 1.1013(3) 0.0400(11) Uani 1 1 d . . . . .
H7 H 1.078174 0.340431 1.127604 0.060 Uiso 1 1 calc R U . . .
H8 H 0.936631 0.386833 1.139224 0.060 Uiso 1 1 calc R U . . .
H9 H 0.984406 0.424804 1.046995 0.060 Uiso 1 1 calc R U . . .
S2 S 0.95604(10) 0.18260(8) 1.17406(6) 0.0291(2) Uani 1 1 d . . . . .
C35 C 0.9290(3) 0.1265(3) 1.1110(2) 0.0228(8) Uani 1 1 d . . . . .
C36 C 0.9244(3) 0.1858(3) 1.0251(2) 0.0190(7) Uani 1 1 d . . . . .
C37 C 0.9130(3) 0.0312(3) 1.1424(2) 0.0202(8) Uani 1 1 d . . . . .
C38 C 0.8557(3) 0.0091(3) 1.0866(2) 0.0177(7) Uani 1 1 d . . . . .
C39 C 0.9578(3) -0.0382(3) 1.2282(2) 0.0224(8) Uani 1 1 d . . . . .
H10 H 0.997951 -0.020541 1.262895 0.027 Uiso 1 1 calc R U . . .
C40 C 0.9414(3) -0.1319(3) 1.2598(2) 0.0237(8) Uani 1 1 d . . . . .
H11 H 0.978257 -0.183301 1.314208 0.028 Uiso 1 1 calc R U . . .
C41 C 0.8701(3) -0.1492(3) 1.2106(2) 0.0218(8) Uani 1 1 d . . . . .
H12 H 0.855277 -0.212008 1.233550 0.026 Uiso 1 1 calc R U . . .
C42 C 0.8191(3) -0.0785(3) 1.1287(2) 0.0197(8) Uani 1 1 d . . . . .
C43 C 0.7181(3) -0.0946(3) 1.0974(2) 0.0200(8) Uani 1 1 d . . . . .
C44 C 0.6372(3) -0.1274(3) 1.1524(2) 0.0247(8) Uani 1 1 d . . . . .
C45 C 0.6171(4) -0.1343(3) 1.2412(3) 0.0330(10) Uani 1 1 d . . . . .
H13 H 0.661404 -0.204782 1.281931 0.050 Uiso 1 1 calc R U . . .
H14 H 0.529928 -0.116164 1.248689 0.050 Uiso 1 1 calc R U . . .
H15 H 0.646801 -0.086547 1.250993 0.050 Uiso 1 1 calc R U . . .
S3 S 0.53787(8) -0.15629(7) 1.10521(6) 0.0248(2) Uani 1 1 d . . . . .
C46 C 0.6013(3) -0.1216(3) 1.0098(2) 0.0205(8) Uani 1 1 d . . . . .
C47 C 0.6937(3) -0.0855(3) 1.0142(2) 0.0181(7) Uani 1 1 d . . . . .
C48 C 0.5716(3) -0.1340(3) 0.9381(2) 0.0213(8) Uani 1 1 d . . . . .
C49 C 0.4770(3) -0.1709(3) 0.9377(3) 0.0278(9) Uani 1 1 d . . . . .
H16 H 0.427719 -0.181999 0.983899 0.033 Uiso 1 1 calc R U . . .
C50 C 0.4575(4) -0.1907(3) 0.8680(3) 0.0333(10) Uani 1 1 d . . . . .
H17 H 0.390071 -0.209402 0.863598 0.040 Uiso 1 1 calc R U . . .
C51 C 0.5379(4) -0.1828(3) 0.8051(3) 0.0285(9) Uani 1 1 d . . . . .
H18 H 0.528347 -0.202399 0.760658 0.034 Uiso 1 1 calc R U . . .
C52 C 0.6314(3) -0.1474(3) 0.8050(2) 0.0234(8) Uani 1 1 d . . . . .
C53 C 0.6422(3) -0.1112(3) 0.8685(2) 0.0203(8) Uani 1 1 d . . . . .
C54 C 0.7192(3) -0.1539(3) 0.7410(2) 0.0252(8) Uani 1 1 d . . . . .
C55 C 0.7649(4) -0.2384(3) 0.7202(3) 0.0319(9) Uani 1 1 d . . . . .
C56 C 0.7553(4) -0.3424(3) 0.7627(3) 0.0405(11) Uani 1 1 d . . . . .
H19 H 0.727923 -0.351965 0.819447 0.061 Uiso 1 1 calc R U . . .
H20 H 0.835104 -0.395584 0.767879 0.061 Uiso 1 1 calc R U . . .
H21 H 0.696493 -0.347974 0.728733 0.061 Uiso 1 1 calc R U . . .
S4 S 0.84284(10) -0.21356(9) 0.63025(7) 0.0368(3) Uani 1 1 d . . . . .
C57 C 0.7512(3) -0.0692(3) 0.6838(2) 0.0234(8) Uani 1 1 d . . . . .
C58 C 0.8113(4) -0.0880(3) 0.6175(3) 0.0305(9) Uani 1 1 d . . . . .
C59 C 0.8298(4) -0.0097(4) 0.5444(3) 0.0324(10) Uani 1 1 d . . . . .
C60 C 0.7816(4) 0.0928(3) 0.5391(3) 0.0280(9) Uani 1 1 d . . . . .
C61 C 0.7779(4) 0.1727(4) 0.4571(2) 0.0329(10) Uani 1 1 d . . . . .
C62 C 0.8430(5) 0.1455(4) 0.3945(3) 0.0428(11) Uani 1 1 d . . . . .
H22 H 0.848917 0.198684 0.343058 0.051 Uiso 1 1 calc R U . . .
C63 C 0.8988(5) 0.0449(4) 0.4043(3) 0.0500(13) Uani 1 1 d . . . . .
H23 H 0.945623 0.028841 0.361517 0.060 Uiso 1 1 calc R U . . .
C64 C 0.8858(5) -0.0328(4) 0.4774(3) 0.0412(11) Uani 1 1 d . . . . .
H24 H 0.915008 -0.101779 0.482035 0.049 Uiso 1 1 calc R U . . .
C65 C 0.7011(4) 0.2816(3) 0.4310(2) 0.0315(10) Uani 1 1 d . . . . .
C66 C 0.6372(5) 0.3418(4) 0.3515(3) 0.0420(12) Uani 1 1 d . . . . .
C67 C 0.6184(6) 0.3135(5) 0.2797(3) 0.0558(15) Uani 1 1 d . . . . .
H25 H 0.671138 0.334326 0.235218 0.084 Uiso 1 1 calc R U . . .
H26 H 0.533120 0.349029 0.255996 0.084 Uiso 1 1 calc R U . . .
H27 H 0.638748 0.238905 0.301342 0.084 Uiso 1 1 calc R U . . .
S5 S 0.57094(11) 0.47038(10) 0.33447(7) 0.0405(3) Uani 1 1 d . . . . .
C68 C 0.6327(4) 0.4468(3) 0.4323(2) 0.0294(9) Uani 1 1 d . . . . .
C69 C 0.6953(3) 0.3425(3) 0.4779(2) 0.0247(8) Uani 1 1 d . . . . .
C70 C 0.6339(3) 0.5217(3) 0.4605(2) 0.0259(9) Uani 1 1 d . . . . .
C71 C 0.7142(3) 0.4868(3) 0.5333(2) 0.0225(8) Uani 1 1 d . . . . .
C72 C 0.7444(3) 0.5628(3) 0.5458(2) 0.0237(8) Uani 1 1 d . . . . .
C73 C 0.6747(4) 0.6665(3) 0.5031(3) 0.0310(10) Uani 1 1 d . . . . .
H28 H 0.690991 0.716441 0.515947 0.037 Uiso 1 1 calc R U . . .
C74 C 0.5800(4) 0.6980(3) 0.4410(3) 0.0358(11) Uani 1 1 d . . . . .
H29 H 0.526186 0.767820 0.417240 0.043 Uiso 1 1 calc R U . . .
C75 C 0.5658(3) 0.6290(3) 0.4153(2) 0.0287(9) Uani 1 1 d . . . . .
H30 H 0.510879 0.651645 0.367304 0.034 Uiso 1 1 calc R U . . .
C76 C 0.4639(9) 0.4726(7) 0.9964(6) 0.108(3) Uani 1 1 d . . . . .
H31 H 0.474929 0.410349 1.050346 0.129 Uiso 1 1 calc R U . . .
Cl1 Cl 0.30838(18) 0.5558(2) 0.97367(18) 0.1310(10) Uani 1 1 d . . . . .
Cl2 Cl 0.5090(2) 0.43489(15) 0.90769(12) 0.0964(6) Uani 1 1 d . . . . .
C77 C 0.5053(6) -0.0302(4) 0.5465(3) 0.0559(14) Uani 1 1 d . . . . .
H32 H 0.587062 -0.041848 0.570384 0.067 Uiso 1 1 calc R U . . .
Cl3 Cl 0.39274(13) 0.04004(10) 0.59490(8) 0.0548(4) Uani 1 1 d . . . . .
Cl4 Cl 0.49601(11) -0.15141(9) 0.57007(7) 0.0429(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 C6 1.353(5) . ?
C1 C2 1.412(5) . ?
C1 C5 1.414(5) . ?
C2 C9 1.368(5) . ?
C2 C3 1.395(5) . ?
C3 C12 1.363(5) . ?
C3 C4 1.417(5) . ?
C4 C15 1.369(5) . ?
C4 C5 1.413(5) . ?
C5 C18 1.367(5) . ?
C6 C20 1.461(5) . ?
C6 C7 1.485(5) . ?
C7 C8 1.436(5) . ?
C7 C71 1.463(5) . ?
C8 C69 1.438(5) . ?
C8 C9 1.466(5) . ?
C9 C10 1.470(5) . ?
C10 C11 1.455(5) . ?
C10 C60 1.471(5) . ?
C11 C57 1.435(5) . ?
C11 C12 1.463(5) . ?
C12 C13 1.485(5) . ?
C13 C14 1.443(5) . ?
C13 C53 1.467(5) . ?
C14 C47 1.440(5) . ?
C14 C15 1.501(5) . ?
C15 C16 1.473(5) . ?
C16 C38 1.475(5) . ?
C16 C17 1.477(5) . ?
C17 C36 1.440(5) . ?
C17 C18 1.492(5) . ?
C18 C19 1.499(5) . ?
C19 C20 1.458(5) . ?
C19 C31 1.474(5) . ?
C20 C21 1.442(5) . ?
C21 C25 1.378(5) . ?
C21 C22 1.438(5) . ?
C22 C23 1.370(5) . ?
C22 C72 1.476(5) . ?
C23 C24 1.498(5) . ?
C23 S1 1.733(4) . ?
C24 H1 0.9800 . ?
C24 H2 0.9800 . ?
C24 H3 0.9800 . ?
S1 C25 1.722(4) . ?
C25 C26 1.413(5) . ?
C26 C27 1.428(5) . ?
C26 C31 1.436(5) . ?
C27 C28 1.365(6) . ?
C27 H4 0.9500 . ?
C28 C29 1.384(6) . ?
C28 H5 0.9500 . ?
C29 C30 1.398(5) . ?
C29 H6 0.9500 . ?
C30 C31 1.424(5) . ?
C30 C32 1.475(5) . ?
C32 C33 1.373(5) . ?
C32 C36 1.439(5) . ?
C33 C34 1.499(6) . ?
C33 S2 1.724(4) . ?
C34 H7 0.9800 . ?
C34 H8 0.9800 . ?
C34 H9 0.9800 . ?
S2 C35 1.725(4) . ?
C35 C36 1.383(5) . ?
C35 C37 1.404(5) . ?
C37 C38 1.411(5) . ?
C37 C39 1.427(5) . ?
C38 C42 1.441(5) . ?
C39 C40 1.387(6) . ?
C39 H10 0.9500 . ?
C40 C41 1.384(5) . ?
C40 H11 0.9500 . ?
C41 C42 1.394(5) . ?
C41 H12 0.9500 . ?
C42 C43 1.469(5) . ?
C43 C44 1.380(5) . ?
C43 C47 1.421(5) . ?
C44 C45 1.499(5) . ?
C44 S3 1.729(4) . ?
C45 H13 0.9800 . ?
C45 H14 0.9800 . ?
C45 H15 0.9800 . ?
S3 C46 1.724(4) . ?
C46 C47 1.398(5) . ?
C46 C48 1.404(5) . ?
C48 C53 1.414(5) . ?
C48 C49 1.415(5) . ?
C49 C50 1.398(6) . ?
C49 H16 0.9500 . ?
C50 C51 1.391(6) . ?
C50 H17 0.9500 . ?
C51 C52 1.386(5) . ?
C51 H18 0.9500 . ?
C52 C53 1.435(5) . ?
C52 C54 1.473(6) . ?
C54 C55 1.384(6) . ?
C54 C57 1.433(6) . ?
C55 C56 1.494(6) . ?
C55 S4 1.729(5) . ?
C56 H19 0.9800 . ?
C56 H20 0.9800 . ?
C56 H21 0.9800 . ?
S4 C58 1.729(4) . ?
C57 C58 1.380(5) . ?
C58 C59 1.414(6) . ?
C59 C64 1.398(6) . ?
C59 C60 1.420(6) . ?
C60 C61 1.439(6) . ?
C61 C62 1.397(6) . ?
C61 C65 1.467(6) . ?
C62 C63 1.375(7) . ?
C62 H22 0.9500 . ?
C63 C64 1.386(7) . ?
C63 H23 0.9500 . ?
C64 H24 0.9500 . ?
C65 C66 1.386(6) . ?
C65 C69 1.432(6) . ?
C66 C67 1.511(6) . ?
C66 S5 1.731(6) . ?
C67 H25 0.9800 . ?
C67 H26 0.9800 . ?
C67 H27 0.9800 . ?
S5 C68 1.728(4) . ?
C68 C69 1.386(6) . ?
C68 C70 1.405(6) . ?
C70 C71 1.418(5) . ?
C70 C75 1.430(5) . ?
C71 C72 1.414(6) . ?
C72 C73 1.388(5) . ?
C73 C74 1.407(6) . ?
C73 H28 0.9500 . ?
C74 C75 1.351(6) . ?
C74 H29 0.9500 . ?
C75 H30 0.9500 . ?
C76 C76 1.424(16) 2_667 ?
C76 Cl1 1.780(10) . ?
C76 Cl2 1.823(10) . ?
C76 H31 1.0000 . ?
C77 C77 1.482(11) 2_656 ?
C77 Cl4 1.760(6) . ?
C77 Cl3 1.778(6) . ?
C77 H32 1.0000 . ?

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
C6 C1 C2 125.5(3) . . ?
C6 C1 C5 125.4(3) . . ?
C2 C1 C5 108.0(3) . . ?
C9 C2 C3 126.4(3) . . ?
C9 C2 C1 124.4(3) . . ?
C3 C2 C1 107.9(3) . . ?
C12 C3 C2 124.1(3) . . ?
C12 C3 C4 126.7(3) . . ?
C2 C3 C4 108.5(3) . . ?
C15 C4 C5 127.2(3) . . ?
C15 C4 C3 124.8(3) . . ?
C5 C4 C3 107.5(3) . . ?
C18 C5 C4 125.1(3) . . ?
C18 C5 C1 126.1(3) . . ?
C4 C5 C1 107.6(3) . . ?
C1 C6 C20 112.5(3) . . ?
C1 C6 C7 112.2(3) . . ?
C20 C6 C7 134.8(3) . . ?
C8 C7 C71 118.2(3) . . ?
C8 C7 C6 119.8(3) . . ?
C71 C7 C6 120.7(3) . . ?
C7 C8 C69 117.2(3) . . ?
C7 C8 C9 122.8(3) . . ?
C69 C8 C9 118.9(3) . . ?
C2 C9 C8 111.6(3) . . ?
C2 C9 C10 113.6(3) . . ?
C8 C9 C10 134.8(3) . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 C60 118.9(3) . . ?
C9 C10 C60 121.4(3) . . ?
C57 C11 C10 117.5(3) . . ?
C57 C11 C12 117.9(3) . . ?
C10 C11 C12 123.5(3) . . ?
C3 C12 C11 112.7(3) . . ?
C3 C12 C13 111.6(3) . . ?
C11 C12 C13 135.6(3) . . ?
C14 C13 C53 119.8(3) . . ?
C14 C13 C12 119.8(3) . . ?
C53 C13 C12 118.3(3) . . ?
C47 C14 C13 116.7(3) . . ?
C47 C14 C15 118.0(3) . . ?
C13 C14 C15 123.7(3) . . ?
C4 C15 C16 112.4(3) . . ?
C4 C15 C14 110.1(3) . . ?
C16 C15 C14 137.3(3) . . ?
C15 C16 C38 121.8(3) . . ?
C15 C16 C17 119.9(3) . . ?
C38 C16 C17 118.2(3) . . ?
C36 C17 C16 118.0(3) . . ?
C36 C17 C18 118.5(3) . . ?
C16 C17 C18 123.2(3) . . ?
C5 C18 C17 111.1(3) . . ?
C5 C18 C19 112.5(3) . . ?
C17 C18 C19 136.2(3) . . ?
C20 C19 C31 116.9(3) . . ?
C20 C19 C18 119.3(3) . . ?
C31 C19 C18 123.0(3) . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 C6 116.1(3) . . ?
C19 C20 C6 123.6(3) . . ?
C25 C21 C22 111.9(3) . . ?
C25 C21 C20 119.8(3) . . ?
C22 C21 C20 128.1(3) . . ?
C23 C22 C21 112.3(4) . . ?
C23 C22 C72 121.0(3) . . ?
C21 C22 C72 126.7(3) . . ?
C22 C23 C24 129.3(4) . . ?
C22 C23 S1 112.0(3) . . ?
C24 C23 S1 118.7(3) . . ?
C23 C24 H1 109.5 . . ?
C23 C24 H2 109.5 . . ?
H1 C24 H2 109.5 . . ?
C23 C24 H3 109.5 . . ?
H1 C24 H3 109.5 . . ?
H2 C24 H3 109.5 . . ?
C25 S1 C23 91.47(18) . . ?
C21 C25 C26 121.9(3) . . ?
C21 C25 S1 112.1(3) . . ?
C26 C25 S1 125.7(3) . . ?
C25 C26 C27 118.8(3) . . ?
C25 C26 C31 118.3(3) . . ?
C27 C26 C31 122.7(3) . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H4 120.5 . . ?
C26 C27 H4 120.5 . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 H5 120.4 . . ?
C29 C28 H5 120.4 . . ?
C28 C29 C30 123.1(4) . . ?
C28 C29 H6 118.4 . . ?
C30 C29 H6 118.4 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 C32 113.8(3) . . ?
C31 C30 C32 126.3(3) . . ?
C30 C31 C26 114.9(3) . . ?
C30 C31 C19 125.2(3) . . ?
C26 C31 C19 119.8(3) . . ?
C33 C32 C36 112.4(3) . . ?
C33 C32 C30 119.9(3) . . ?
C36 C32 C30 125.4(3) . . ?
C32 C33 C34 131.2(4) . . ?
C32 C33 S2 111.9(3) . . ?
C34 C33 S2 116.9(3) . . ?
C33 C34 H7 109.5 . . ?
C33 C34 H8 109.5 . . ?
H7 C34 H8 109.5 . . ?
C33 C34 H9 109.5 . . ?
H7 C34 H9 109.5 . . ?
H8 C34 H9 109.5 . . ?
C33 S2 C35 91.14(19) . . ?
C36 C35 C37 123.1(3) . . ?
C36 C35 S2 112.6(3) . . ?
C37 C35 S2 124.3(3) . . ?
C35 C36 C32 110.4(3) . . ?
C35 C36 C17 120.1(3) . . ?
C32 C36 C17 129.4(3) . . ?
C35 C37 C38 118.0(3) . . ?
C35 C37 C39 118.1(3) . . ?
C38 C37 C39 123.9(3) . . ?
C37 C38 C42 113.7(3) . . ?
C37 C38 C16 120.4(3) . . ?
C42 C38 C16 126.0(3) . . ?
C40 C39 C37 118.4(4) . . ?
C40 C39 H10 120.8 . . ?
C37 C39 H10 120.8 . . ?
C41 C40 C39 118.7(3) . . ?
C41 C40 H11 120.7 . . ?
C39 C40 H11 120.7 . . ?
C40 C41 C42 122.8(4) . . ?
C40 C41 H12 118.6 . . ?
C42 C41 H12 118.6 . . ?
C41 C42 C38 120.0(3) . . ?
C41 C42 C43 114.4(3) . . ?
C38 C42 C43 125.1(3) . . ?
C44 C43 C47 112.2(3) . . ?
C44 C43 C42 120.1(3) . . ?
C47 C43 C42 127.6(3) . . ?
C43 C44 C45 131.0(4) . . ?
C43 C44 S3 112.0(3) . . ?
C45 C44 S3 116.9(3) . . ?
C44 C45 H13 109.5 . . ?
C44 C45 H14 109.5 . . ?
H13 C45 H14 109.5 . . ?
C44 C45 H15 109.5 . . ?
H13 C45 H15 109.5 . . ?
H14 C45 H15 109.5 . . ?
C46 S3 C44 91.77(18) . . ?
C47 C46 C48 123.3(3) . . ?
C47 C46 S3 111.3(3) . . ?
C48 C46 S3 125.2(3) . . ?
C46 C47 C43 112.4(3) . . ?
C46 C47 C14 119.2(3) . . ?
C43 C47 C14 127.9(3) . . ?
C46 C48 C53 117.2(3) . . ?
C46 C48 C49 120.5(4) . . ?
C53 C48 C49 122.3(4) . . ?
C50 C49 C48 118.6(4) . . ?
C50 C49 H16 120.7 . . ?
C48 C49 H16 120.7 . . ?
C51 C50 C49 119.4(4) . . ?
C51 C50 H17 120.3 . . ?
C49 C50 H17 120.3 . . ?
C52 C51 C50 122.4(4) . . ?
C52 C51 H18 118.8 . . ?
C50 C51 H18 118.8 . . ?
C51 C52 C53 119.5(4) . . ?
C51 C52 C54 117.3(3) . . ?
C53 C52 C54 123.1(3) . . ?
C48 C53 C52 116.4(3) . . ?
C48 C53 C13 118.9(3) . . ?
C52 C53 C13 124.6(3) . . ?
C55 C54 C57 111.9(4) . . ?
C55 C54 C52 123.0(4) . . ?
C57 C54 C52 124.4(3) . . ?
C54 C55 C56 129.9(4) . . ?
C54 C55 S4 111.8(3) . . ?
C56 C55 S4 118.3(3) . . ?
C55 C56 H19 109.5 . . ?
C55 C56 H20 109.5 . . ?
H19 C56 H20 109.5 . . ?
C55 C56 H21 109.5 . . ?
H19 C56 H21 109.5 . . ?
H20 C56 H21 109.5 . . ?
C55 S4 C58 91.9(2) . . ?
C58 C57 C54 112.8(3) . . ?
C58 C57 C11 119.6(4) . . ?
C54 C57 C11 127.5(3) . . ?
C57 C58 C59 122.9(4) . . ?
C57 C58 S4 111.3(3) . . ?
C59 C58 S4 125.3(3) . . ?
C64 C59 C58 120.2(4) . . ?
C64 C59 C60 121.7(4) . . ?
C58 C59 C60 117.9(4) . . ?
C59 C60 C61 116.2(4) . . ?
C59 C60 C10 119.0(4) . . ?
C61 C60 C10 124.6(4) . . ?
C62 C61 C60 118.9(4) . . ?
C62 C61 C65 116.3(4) . . ?
C60 C61 C65 124.6(4) . . ?
C63 C62 C61 122.6(5) . . ?
C63 C62 H22 118.7 . . ?
C61 C62 H22 118.7 . . ?
C62 C63 C64 119.0(4) . . ?
C62 C63 H23 120.5 . . ?
C64 C63 H23 120.5 . . ?
C63 C64 C59 120.1(4) . . ?
C63 C64 H24 119.9 . . ?
C59 C64 H24 119.9 . . ?
C66 C65 C69 111.3(4) . . ?
C66 C65 C61 123.0(4) . . ?
C69 C65 C61 125.2(4) . . ?
C65 C66 C67 130.9(5) . . ?
C65 C66 S5 112.2(4) . . ?
C67 C66 S5 116.9(4) . . ?
C66 C67 H25 109.5 . . ?
C66 C67 H26 109.5 . . ?
H25 C67 H26 109.5 . . ?
C66 C67 H27 109.5 . . ?
H25 C67 H27 109.5 . . ?
H26 C67 H27 109.5 . . ?
C68 S5 C66 91.9(2) . . ?
C69 C68 C70 122.5(4) . . ?
C69 C68 S5 111.1(3) . . ?
C70 C68 S5 126.0(3) . . ?
C68 C69 C65 113.3(4) . . ?
C68 C69 C8 119.6(4) . . ?
C65 C69 C8 126.9(4) . . ?
C68 C70 C71 116.6(4) . . ?
C68 C70 C75 122.6(4) . . ?
C71 C70 C75 120.6(4) . . ?
C72 C71 C70 116.3(3) . . ?
C72 C71 C7 123.7(3) . . ?
C70 C71 C7 120.0(4) . . ?
C73 C72 C71 120.4(4) . . ?
C73 C72 C22 117.9(4) . . ?
C71 C72 C22 121.0(3) . . ?
C72 C73 C74 120.5(4) . . ?
C72 C73 H28 119.7 . . ?
C74 C73 H28 119.7 . . ?
C75 C74 C73 119.9(4) . . ?
C75 C74 H29 120.1 . . ?
C73 C74 H29 120.1 . . ?
C74 C75 C70 119.7(4) . . ?
C74 C75 H30 120.2 . . ?
C70 C75 H30 120.2 . . ?
C76 C76 Cl1 108.9(9) 2_667 . ?
C76 C76 Cl2 108.8(9) 2_667 . ?
Cl1 C76 Cl2 108.1(5) . . ?
C76 C76 H31 110.3 2_667 . ?
Cl1 C76 H31 110.3 . . ?
Cl2 C76 H31 110.3 . . ?
C77 C77 Cl4 111.3(5) 2_656 . ?
C77 C77 Cl3 110.4(5) 2_656 . ?
Cl4 C77 Cl3 111.2(3) . . ?
C77 C77 H32 107.9 2_656 . ?
Cl4 C77 H32 107.9 . . ?
Cl3 C77 H32 107.9 . . ?

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 C9 5.6(6) . . . . ?
C5 C1 C2 C9 -162.7(3) . . . . ?
C6 C1 C2 C3 173.4(3) . . . . ?
C5 C1 C2 C3 5.1(4) . . . . ?
C9 C2 C3 C12 -5.8(6) . . . . ?
C1 C2 C3 C12 -173.2(3) . . . . ?
C9 C2 C3 C4 165.8(3) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
C12 C3 C4 C15 -3.3(6) . . . . ?
C2 C3 C4 C15 -174.6(3) . . . . ?
C12 C3 C4 C5 168.9(3) . . . . ?
C2 C3 C4 C5 -2.4(4) . . . . ?
C15 C4 C5 C18 9.6(6) . . . . ?
C3 C4 C5 C18 -162.4(3) . . . . ?
C15 C4 C5 C1 177.5(3) . . . . ?
C3 C4 C5 C1 5.5(4) . . . . ?
C6 C1 C5 C18 -7.2(6) . . . . ?
C2 C1 C5 C18 161.2(3) . . . . ?
C6 C1 C5 C4 -174.9(3) . . . . ?
C2 C1 C5 C4 -6.5(4) . . . . ?
C2 C1 C6 C20 -160.9(3) . . . . ?
C5 C1 C6 C20 5.5(5) . . . . ?
C2 C1 C6 C7 12.4(5) . . . . ?
C5 C1 C6 C7 178.8(3) . . . . ?
C1 C6 C7 C8 -17.6(5) . . . . ?
C20 C6 C7 C8 153.6(4) . . . . ?
C1 C6 C7 C71 149.2(3) . . . . ?
C20 C6 C7 C71 -39.6(6) . . . . ?
C71 C7 C8 C69 7.5(5) . . . . ?
C6 C7 C8 C69 174.6(3) . . . . ?
C71 C7 C8 C9 -160.4(3) . . . . ?
C6 C7 C8 C9 6.8(5) . . . . ?
C3 C2 C9 C8 177.7(3) . . . . ?
C1 C2 C9 C8 -16.8(5) . . . . ?
C3 C2 C9 C10 -2.6(5) . . . . ?
C1 C2 C9 C10 163.0(3) . . . . ?
C7 C8 C9 C2 10.3(5) . . . . ?
C69 C8 C9 C2 -157.3(3) . . . . ?
C7 C8 C9 C10 -169.4(4) . . . . ?
C69 C8 C9 C10 23.0(6) . . . . ?
C2 C9 C10 C11 7.1(5) . . . . ?
C8 C9 C10 C11 -173.2(4) . . . . ?
C2 C9 C10 C60 -162.0(3) . . . . ?
C8 C9 C10 C60 17.7(6) . . . . ?
C9 C10 C11 C57 -172.9(3) . . . . ?
C60 C10 C11 C57 -3.5(5) . . . . ?
C9 C10 C11 C12 -4.6(5) . . . . ?
C60 C10 C11 C12 164.8(3) . . . . ?
C2 C3 C12 C11 8.1(5) . . . . ?
C4 C3 C12 C11 -161.9(3) . . . . ?
C2 C3 C12 C13 -173.4(3) . . . . ?
C4 C3 C12 C13 16.6(5) . . . . ?
C57 C11 C12 C3 165.2(3) . . . . ?
C10 C11 C12 C3 -3.0(5) . . . . ?
C57 C11 C12 C13 -12.8(6) . . . . ?
C10 C11 C12 C13 179.0(4) . . . . ?
C3 C12 C13 C14 -13.1(5) . . . . ?
C11 C12 C13 C14 164.9(4) . . . . ?
C3 C12 C13 C53 150.3(3) . . . . ?
C11 C12 C13 C53 -31.7(6) . . . . ?
C53 C13 C14 C47 -0.1(5) . . . . ?
C12 C13 C14 C47 163.1(3) . . . . ?
C53 C13 C14 C15 -165.2(3) . . . . ?
C12 C13 C14 C15 -2.0(5) . . . . ?
C5 C4 C15 C16 -0.3(5) . . . . ?
C3 C4 C15 C16 170.4(3) . . . . ?
C5 C4 C15 C14 176.8(3) . . . . ?
C3 C4 C15 C14 -12.5(5) . . . . ?
C47 C14 C15 C4 -150.3(3) . . . . ?
C13 C14 C15 C4 14.6(5) . . . . ?
C47 C14 C15 C16 25.7(6) . . . . ?
C13 C14 C15 C16 -169.4(4) . . . . ?
C4 C15 C16 C38 177.0(3) . . . . ?
C14 C15 C16 C38 1.0(6) . . . . ?
C4 C15 C16 C17 -6.8(4) . . . . ?
C14 C15 C16 C17 177.3(4) . . . . ?
C15 C16 C17 C36 179.6(3) . . . . ?
C38 C16 C17 C36 -4.1(5) . . . . ?
C15 C16 C17 C18 6.2(5) . . . . ?
C38 C16 C17 C18 -177.5(3) . . . . ?
C4 C5 C18 C17 -9.5(5) . . . . ?
C1 C5 C18 C17 -175.2(3) . . . . ?
C4 C5 C18 C19 166.2(3) . . . . ?
C1 C5 C18 C19 0.6(5) . . . . ?
C36 C17 C18 C5 -171.3(3) . . . . ?
C16 C17 C18 C5 2.0(5) . . . . ?
C36 C17 C18 C19 14.3(6) . . . . ?
C16 C17 C18 C19 -172.4(3) . . . . ?
C5 C18 C19 C20 6.1(4) . . . . ?
C17 C18 C19 C20 -179.5(4) . . . . ?
C5 C18 C19 C31 -163.2(3) . . . . ?
C17 C18 C19 C31 11.1(6) . . . . ?
C31 C19 C20 C21 -4.0(5) . . . . ?
C18 C19 C20 C21 -174.0(3) . . . . ?
C31 C19 C20 C6 162.3(3) . . . . ?
C18 C19 C20 C6 -7.7(5) . . . . ?
C1 C6 C20 C21 168.4(3) . . . . ?
C7 C6 C20 C21 -2.8(6) . . . . ?
C1 C6 C20 C19 1.8(5) . . . . ?
C7 C6 C20 C19 -169.5(4) . . . . ?
C19 C20 C21 C25 19.0(5) . . . . ?
C6 C20 C21 C25 -148.3(3) . . . . ?
C19 C20 C21 C22 -166.2(3) . . . . ?
C6 C20 C21 C22 26.5(5) . . . . ?
C25 C21 C22 C23 5.5(4) . . . . ?
C20 C21 C22 C23 -169.7(3) . . . . ?
C25 C21 C22 C72 -173.9(3) . . . . ?
C20 C21 C22 C72 10.9(6) . . . . ?
C21 C22 C23 C24 175.4(4) . . . . ?
C72 C22 C23 C24 -5.2(6) . . . . ?
C21 C22 C23 S1 -2.7(4) . . . . ?
C72 C22 C23 S1 176.7(3) . . . . ?
C22 C23 S1 C25 -0.4(3) . . . . ?
C24 C23 S1 C25 -178.8(3) . . . . ?
C22 C21 C25 C26 168.6(3) . . . . ?
C20 C21 C25 C26 -15.8(5) . . . . ?
C22 C21 C25 S1 -5.7(4) . . . . ?
C20 C21 C25 S1 169.9(3) . . . . ?
C23 S1 C25 C21 3.6(3) . . . . ?
C23 S1 C25 C26 -170.4(3) . . . . ?
C21 C25 C26 C27 -178.0(3) . . . . ?
S1 C25 C26 C27 -4.5(5) . . . . ?
C21 C25 C26 C31 -2.7(5) . . . . ?
S1 C25 C26 C31 170.8(3) . . . . ?
C25 C26 C27 C28 174.8(3) . . . . ?
C31 C26 C27 C28 -0.2(5) . . . . ?
C26 C27 C28 C29 -5.9(6) . . . . ?
C27 C28 C29 C30 3.0(6) . . . . ?
C28 C29 C30 C31 6.3(6) . . . . ?
C28 C29 C30 C32 -176.5(4) . . . . ?
C29 C30 C31 C26 -11.6(5) . . . . ?
C32 C30 C31 C26 171.6(3) . . . . ?
C29 C30 C31 C19 164.2(3) . . . . ?
C32 C30 C31 C19 -12.6(6) . . . . ?
C25 C26 C31 C30 -166.2(3) . . . . ?
C27 C26 C31 C30 8.9(5) . . . . ?
C25 C26 C31 C19 17.8(5) . . . . ?
C27 C26 C31 C19 -167.1(3) . . . . ?
C20 C19 C31 C30 170.3(3) . . . . ?
C18 C19 C31 C30 -20.1(5) . . . . ?
C20 C19 C31 C26 -14.1(5) . . . . ?
C18 C19 C31 C26 155.5(3) . . . . ?
C29 C30 C32 C33 32.8(5) . . . . ?
C31 C30 C32 C33 -150.2(4) . . . . ?
C29 C30 C32 C36 -128.7(4) . . . . ?
C31 C30 C32 C36 48.3(6) . . . . ?
C36 C32 C33 C34 -169.7(4) . . . . ?
C30 C32 C33 C34 26.5(7) . . . . ?
C36 C32 C33 S2 9.8(4) . . . . ?
C30 C32 C33 S2 -153.9(3) . . . . ?
C32 C33 S2 C35 -3.0(3) . . . . ?
C34 C33 S2 C35 176.6(4) . . . . ?
C33 S2 C35 C36 -4.8(3) . . . . ?
C33 S2 C35 C37 175.4(3) . . . . ?
C37 C35 C36 C32 -169.2(3) . . . . ?
S2 C35 C36 C32 10.9(4) . . . . ?
C37 C35 C36 C17 13.8(5) . . . . ?
S2 C35 C36 C17 -166.1(3) . . . . ?
C33 C32 C36 C35 -13.3(5) . . . . ?
C30 C32 C36 C35 149.4(4) . . . . ?
C33 C32 C36 C17 163.3(4) . . . . ?
C30 C32 C36 C17 -34.0(6) . . . . ?
C16 C17 C36 C35 -1.8(5) . . . . ?
C18 C17 C36 C35 171.9(3) . . . . ?
C16 C17 C36 C32 -178.1(3) . . . . ?
C18 C17 C36 C32 -4.4(5) . . . . ?
C36 C35 C37 C38 -19.0(5) . . . . ?
S2 C35 C37 C38 160.8(3) . . . . ?
C36 C35 C37 C39 159.8(3) . . . . ?
S2 C35 C37 C39 -20.4(5) . . . . ?
C35 C37 C38 C42 -166.9(3) . . . . ?
C39 C37 C38 C42 14.4(5) . . . . ?
C35 C37 C38 C16 12.2(5) . . . . ?
C39 C37 C38 C16 -166.5(3) . . . . ?
C15 C16 C38 C37 175.1(3) . . . . ?
C17 C16 C38 C37 -1.2(5) . . . . ?
C15 C16 C38 C42 -5.9(5) . . . . ?
C17 C16 C38 C42 177.8(3) . . . . ?
C35 C37 C39 C40 179.4(3) . . . . ?
C38 C37 C39 C40 -1.8(5) . . . . ?
C37 C39 C40 C41 -7.5(5) . . . . ?
C39 C40 C41 C42 3.4(5) . . . . ?
C40 C41 C42 C38 10.3(5) . . . . ?
C40 C41 C42 C43 -161.9(3) . . . . ?
C37 C38 C42 C41 -18.2(5) . . . . ?
C16 C38 C42 C41 162.8(3) . . . . ?
C37 C38 C42 C43 153.1(3) . . . . ?
C16 C38 C42 C43 -25.9(5) . . . . ?
C41 C42 C43 C44 36.6(5) . . . . ?
C38 C42 C43 C44 -135.1(4) . . . . ?
C41 C42 C43 C47 -139.8(4) . . . . ?
C38 C42 C43 C47 48.5(5) . . . . ?
C47 C43 C44 C45 -170.8(4) . . . . ?
C42 C43 C44 C45 12.3(6) . . . . ?
C47 C43 C44 S3 4.4(4) . . . . ?
C42 C43 C44 S3 -172.5(3) . . . . ?
C43 C44 S3 C46 -1.4(3) . . . . ?
C45 C44 S3 C46 174.5(3) . . . . ?
C44 S3 C46 C47 -2.0(3) . . . . ?
C44 S3 C46 C48 173.8(3) . . . . ?
C48 C46 C47 C43 -171.1(3) . . . . ?
S3 C46 C47 C43 4.8(4) . . . . ?
C48 C46 C47 C14 16.8(5) . . . . ?
S3 C46 C47 C14 -167.4(3) . . . . ?
C44 C43 C47 C46 -5.9(4) . . . . ?
C42 C43 C47 C46 170.7(3) . . . . ?
C44 C43 C47 C14 165.4(3) . . . . ?
C42 C43 C47 C14 -18.0(6) . . . . ?
C13 C14 C47 C46 -16.9(5) . . . . ?
C15 C14 C47 C46 149.1(3) . . . . ?
C13 C14 C47 C43 172.3(3) . . . . ?
C15 C14 C47 C43 -21.8(5) . . . . ?
C47 C46 C48 C53 1.9(5) . . . . ?
S3 C46 C48 C53 -173.4(3) . . . . ?
C47 C46 C48 C49 180.0(3) . . . . ?
S3 C46 C48 C49 4.7(5) . . . . ?
C46 C48 C49 C50 -174.4(3) . . . . ?
C53 C48 C49 C50 3.6(5) . . . . ?
C48 C49 C50 C51 5.8(6) . . . . ?
C49 C50 C51 C52 -5.6(6) . . . . ?
C50 C51 C52 C53 -4.0(6) . . . . ?
C50 C51 C52 C54 173.0(4) . . . . ?
C46 C48 C53 C52 165.3(3) . . . . ?
C49 C48 C53 C52 -12.7(5) . . . . ?
C46 C48 C53 C13 -19.1(5) . . . . ?
C49 C48 C53 C13 162.8(3) . . . . ?
C51 C52 C53 C48 12.8(5) . . . . ?
C54 C52 C53 C48 -164.0(3) . . . . ?
C51 C52 C53 C13 -162.4(3) . . . . ?
C54 C52 C53 C13 20.7(6) . . . . ?
C14 C13 C53 C48 18.4(5) . . . . ?
C12 C13 C53 C48 -145.0(3) . . . . ?
C14 C13 C53 C52 -166.5(3) . . . . ?
C12 C13 C53 C52 30.1(5) . . . . ?
C51 C52 C54 C55 -41.6(5) . . . . ?
C53 C52 C54 C55 135.3(4) . . . . ?
C51 C52 C54 C57 127.6(4) . . . . ?
C53 C52 C54 C57 -55.5(5) . . . . ?
C57 C54 C55 C56 179.0(4) . . . . ?
C52 C54 C55 C56 -10.6(7) . . . . ?
C57 C54 C55 S4 -1.5(4) . . . . ?
C52 C54 C55 S4 168.8(3) . . . . ?
C54 C55 S4 C58 -1.6(3) . . . . ?
C56 C55 S4 C58 177.9(3) . . . . ?
C55 C54 C57 C58 5.0(5) . . . . ?
C52 C54 C57 C58 -165.2(4) . . . . ?
C55 C54 C57 C11 -171.5(4) . . . . ?
C52 C54 C57 C11 18.3(6) . . . . ?
C10 C11 C57 C58 18.5(5) . . . . ?
C12 C11 C57 C58 -150.5(3) . . . . ?
C10 C11 C57 C54 -165.3(3) . . . . ?
C12 C11 C57 C54 25.7(5) . . . . ?
C54 C57 C58 C59 166.7(4) . . . . ?
C11 C57 C58 C59 -16.6(6) . . . . ?
C54 C57 C58 S4 -6.1(4) . . . . ?
C11 C57 C58 S4 170.6(3) . . . . ?
C55 S4 C58 C57 4.5(3) . . . . ?
C55 S4 C58 C59 -168.1(4) . . . . ?
C57 C58 C59 C64 -176.7(4) . . . . ?
S4 C58 C59 C64 -4.9(6) . . . . ?
C57 C58 C59 C60 -1.4(6) . . . . ?
S4 C58 C59 C60 170.4(3) . . . . ?
C64 C59 C60 C61 8.6(6) . . . . ?
C58 C59 C60 C61 -166.6(4) . . . . ?
C64 C59 C60 C10 -168.3(4) . . . . ?
C58 C59 C60 C10 16.4(6) . . . . ?
C11 C10 C60 C59 -13.9(5) . . . . ?
C9 C10 C60 C59 155.2(4) . . . . ?
C11 C10 C60 C61 169.4(4) . . . . ?
C9 C10 C60 C61 -21.5(6) . . . . ?
C59 C60 C61 C62 -13.3(6) . . . . ?
C10 C60 C61 C62 163.5(4) . . . . ?
C59 C60 C61 C65 160.9(4) . . . . ?
C10 C60 C61 C65 -22.4(6) . . . . ?
C60 C61 C62 C63 7.9(7) . . . . ?
C65 C61 C62 C63 -166.7(5) . . . . ?
C61 C62 C63 C64 3.0(8) . . . . ?
C62 C63 C64 C59 -7.9(8) . . . . ?
C58 C59 C64 C63 177.1(4) . . . . ?
C60 C59 C64 C63 1.9(7) . . . . ?
C62 C61 C65 C66 36.9(6) . . . . ?
C60 C61 C65 C66 -137.4(4) . . . . ?
C62 C61 C65 C69 -134.0(4) . . . . ?
C60 C61 C65 C69 51.7(6) . . . . ?
C69 C65 C66 C67 179.0(5) . . . . ?
C61 C65 C66 C67 7.0(8) . . . . ?
C69 C65 C66 S5 -0.2(5) . . . . ?
C61 C65 C66 S5 -172.2(3) . . . . ?
C65 C66 S5 C68 2.2(4) . . . . ?
C67 C66 S5 C68 -177.1(4) . . . . ?
C66 S5 C68 C69 -3.6(3) . . . . ?
C66 S5 C68 C70 169.2(4) . . . . ?
C70 C68 C69 C65 -168.9(4) . . . . ?
S5 C68 C69 C65 4.3(4) . . . . ?
C70 C68 C69 C8 15.1(6) . . . . ?
S5 C68 C69 C8 -171.7(3) . . . . ?
C66 C65 C69 C68 -2.7(5) . . . . ?
C61 C65 C69 C68 169.2(4) . . . . ?
C66 C65 C69 C8 172.9(4) . . . . ?
C61 C65 C69 C8 -15.2(6) . . . . ?
C7 C8 C69 C68 -22.2(5) . . . . ?
C9 C8 C69 C68 146.2(4) . . . . ?
C7 C8 C69 C65 162.5(4) . . . . ?
C9 C8 C69 C65 -29.2(5) . . . . ?
C69 C68 C70 C71 7.2(5) . . . . ?
S5 C68 C70 C71 -164.9(3) . . . . ?
C69 C68 C70 C75 -177.7(3) . . . . ?
S5 C68 C70 C75 10.2(5) . . . . ?
C68 C70 C71 C72 160.7(3) . . . . ?
C75 C70 C71 C72 -14.5(5) . . . . ?
C68 C70 C71 C7 -22.0(5) . . . . ?
C75 C70 C71 C7 162.8(3) . . . . ?
C8 C7 C71 C72 -168.3(3) . . . . ?
C6 C7 C71 C72 24.7(5) . . . . ?
C8 C7 C71 C70 14.6(5) . . . . ?
C6 C7 C71 C70 -152.4(3) . . . . ?
C70 C71 C72 C73 16.7(5) . . . . ?
C7 C71 C72 C73 -160.5(3) . . . . ?
C70 C71 C72 C22 -153.7(3) . . . . ?
C7 C71 C72 C22 29.1(5) . . . . ?
C23 C22 C72 C73 -44.9(5) . . . . ?
C21 C22 C72 C73 134.5(4) . . . . ?
C23 C22 C72 C71 125.7(4) . . . . ?
C21 C22 C72 C71 -54.9(5) . . . . ?
C71 C72 C73 C74 -5.9(5) . . . . ?
C22 C72 C73 C74 164.7(3) . . . . ?
C72 C73 C74 C75 -7.9(6) . . . . ?
C73 C74 C75 C70 10.0(6) . . . . ?
C68 C70 C75 C74 -173.5(4) . . . . ?
C71 C70 C75 C74 1.4(5) . . . . ?

_refine_diff_density_max         1.258
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.087


_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  Confocal
_chemical_absolute_configuration ?
