# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 1987279'
loop_
_audit_author_name
_audit_author_address
pdiic
;Shanghai jiaotong University
China
;
_audit_update_record             
;
2020-02-29 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C168 H198 F4 N6 O6 S4'
_chemical_formula_sum            'C168 H198 F4 N6 O6 S4'
_chemical_formula_weight         2601.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9840(9)
_cell_length_b                   33.1749(19)
_cell_length_c                   18.4890(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.557(4)
_cell_angle_gamma                90
_cell_volume                     7549.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    7696
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      57.85

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             2792
_exptl_transmission_factor_min   0.2861
_exptl_transmission_factor_max   0.7526
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.059
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46088
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.664
_diffrn_reflns_theta_max         61.165
_diffrn_reflns_theta_full        61.165
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             11070
_reflns_number_gt                4598
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11070
_refine_ls_number_parameters     833
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.2007
_refine_ls_R_factor_gt           0.1197
_refine_ls_wR_factor_ref         0.3958
_refine_ls_wR_factor_gt          0.3223
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.44572(11) 0.16084(3) 0.51573(6) 0.1078(4) Uani 1 1 d . . . . .
C1 C 0.3539(4) -0.02275(11) 0.6400(2) 0.0926(13) Uani 1 1 d . . . . .
F1 F 0.9112(3) 0.43913(12) -0.02714(19) 0.1753(13) Uani 1 1 d . . . . .
O1 O 0.2648(3) -0.04623(9) 0.72424(17) 0.1282(10) Uani 1 1 d . . . . .
N1 N 0.2675(3) 0.02186(10) 0.71041(18) 0.1033(11) Uani 1 1 d . . . . .
S2 S 0.62203(11) 0.34193(3) 0.25322(6) 0.1093(4) Uani 1 1 d . . . . .
C2 C 0.3822(4) -0.06143(11) 0.6233(2) 0.0990(14) Uani 1 1 d . . . . .
H2 H 0.363261 -0.083326 0.647753 0.119 Uiso 1 1 calc R U . . .
N2 N 0.5756(5) 0.52404(14) 0.3075(3) 0.1470(17) Uani 1 1 d . . . . .
F2 F 0.8813(3) 0.51669(11) -0.00902(18) 0.1622(12) Uani 1 1 d . . . . .
O2 O 0.2713(3) 0.08991(8) 0.69205(16) 0.1229(10) Uani 1 1 d . . . . .
O3 O 0.7226(3) 0.37352(9) 0.16071(19) 0.1384(12) Uani 1 1 d . . . . .
C3 C 0.4378(4) -0.06845(11) 0.5714(2) 0.0903(13) Uani 1 1 d . . . . .
N3 N 0.7276(4) 0.58365(13) 0.1643(3) 0.1547(19) Uani 1 1 d . . . . .
C9 C 0.2934(4) -0.01710(12) 0.6939(2) 0.0963(13) Uani 1 1 d . . . . .
C8 C 0.2978(4) 0.05625(12) 0.6762(2) 0.1031(14) Uani 1 1 d . . . . .
C7 C 0.3588(4) 0.05023(11) 0.6229(2) 0.0895(13) Uani 1 1 d . . . . .
C6 C 0.3854(4) 0.01095(11) 0.6051(2) 0.0876(12) Uani 1 1 d . . . . .
C5 C 0.4436(4) 0.00494(11) 0.5532(2) 0.0859(12) Uani 1 1 d . . . . .
C4 C 0.4681(4) -0.03472(11) 0.5354(2) 0.0868(12) Uani 1 1 d . . . . .
C00X C 0.4756(4) 0.33211(12) 0.4102(3) 0.1121(14) Uani 1 1 d . . . . .
C10 C 0.4742(4) 0.03939(11) 0.5180(2) 0.0871(13) Uani 1 1 d . . . . .
C11 C 0.4460(4) 0.07865(11) 0.5361(2) 0.0892(12) Uani 1 1 d . . . . .
C12 C 0.3878(4) 0.08274(12) 0.5886(2) 0.0972(14) Uani 1 1 d . . . . .
H12 H 0.368798 0.108406 0.600141 0.117 Uiso 1 1 calc R U . . .
C13 C 0.4774(4) 0.11169(11) 0.5002(2) 0.0917(13) Uani 1 1 d . . . . .
C14 C 0.5327(4) 0.10859(11) 0.4462(2) 0.0887(13) Uani 1 1 d . . . . .
C15 C 0.5483(4) 0.14771(11) 0.4177(2) 0.0928(13) Uani 1 1 d . . . . .
C16 C 0.5057(4) 0.17721(12) 0.4510(2) 0.0958(13) Uani 1 1 d . . . . .
C17 C 0.5128(4) 0.21681(12) 0.4207(2) 0.1005(13) Uani 1 1 d . . . . .
C18 C 0.5664(4) 0.21182(12) 0.3655(2) 0.0961(13) Uani 1 1 d . . . . .
C19 C 0.5955(4) 0.16704(11) 0.3588(2) 0.0878(12) Uani 1 1 d . . . . .
C20 C 0.4815(4) 0.25434(12) 0.4394(2) 0.1094(14) Uani 1 1 d . . . . .
H20 H 0.447915 0.257215 0.476594 0.131 Uiso 1 1 calc R U . . .
C21 C 0.5024(4) 0.28730(12) 0.4004(3) 0.1078(15) Uani 1 1 d . . . . .
C22 C 0.5536(4) 0.28240(12) 0.3448(2) 0.0973(13) Uani 1 1 d . . . . .
C23 C 0.5859(4) 0.24468(11) 0.3264(2) 0.1043(14) Uani 1 1 d . . . . .
H23 H 0.619378 0.241858 0.289048 0.125 Uiso 1 1 calc R U . . .
C24 C 0.5632(4) 0.32266(13) 0.3157(2) 0.1095(15) Uani 1 1 d . . . . .
C25 C 0.5195(4) 0.35121(13) 0.3517(3) 0.1086(15) Uani 1 1 d . . . . .
C26 C 0.5332(4) 0.38996(12) 0.3285(2) 0.1049(14) Uani 1 1 d . . . . .
H26 H 0.507438 0.412874 0.346079 0.126 Uiso 1 1 calc R U . . .
C27 C 0.5907(4) 0.39091(12) 0.2748(2) 0.1032(15) Uani 1 1 d . . . . .
C28 C 0.6194(4) 0.42767(13) 0.2477(2) 0.1010(15) Uani 1 1 d . . . . .
H28 H 0.593980 0.449925 0.267548 0.121 Uiso 1 1 calc R U . . .
C29 C 0.6745(4) 0.43826(12) 0.2002(2) 0.1058(15) Uani 1 1 d . . . . .
C30 C 0.7242(5) 0.41047(15) 0.1601(3) 0.1146(17) Uani 1 1 d . . . . .
C31 C 0.7755(5) 0.43503(14) 0.1131(3) 0.1095(16) Uani 1 1 d . . . . .
C32 C 0.7591(4) 0.47524(14) 0.1240(2) 0.1066(16) Uani 1 1 d . . . . .
C33 C 0.6998(4) 0.47916(13) 0.1806(2) 0.1056(16) Uani 1 1 d . . . . .
C34 C 0.8282(5) 0.42159(17) 0.0644(3) 0.1258(19) Uani 1 1 d . . . . .
H34 H 0.838139 0.394181 0.058458 0.151 Uiso 1 1 calc R U . . .
C35 C 0.8665(5) 0.45003(19) 0.0241(3) 0.131(2) Uani 1 1 d . . . . .
C36 C 0.8462(5) 0.49056(18) 0.0342(3) 0.1309(19) Uani 1 1 d . . . . .
C37 C 0.7960(4) 0.50446(16) 0.0841(3) 0.1200(17) Uani 1 1 d . . . . .
H37 H 0.786976 0.531856 0.090931 0.144 Uiso 1 1 calc R U . . .
C38 C 0.6212(5) 0.51929(14) 0.2640(3) 0.1244(19) Uani 1 1 d . . . . .
C39 C 0.6740(5) 0.51524(13) 0.2084(3) 0.1114(17) Uani 1 1 d . . . . .
C40 C 0.7058(5) 0.55339(14) 0.1844(3) 0.1232(19) Uani 1 1 d . . . . .
C41 C 0.2073(4) 0.02718(13) 0.7656(2) 0.0966(13) Uani 1 1 d . . . . .
H41 H 0.195252 -0.000026 0.781894 0.116 Uiso 1 1 calc R U . . .
C42 C 0.2766(4) 0.04878(14) 0.8372(2) 0.1063(15) Uani 1 1 d . . . . .
H42A H 0.300970 0.074182 0.822441 0.128 Uiso 1 1 calc R U . . .
H42B H 0.231430 0.054891 0.868738 0.128 Uiso 1 1 calc R U . . .
C43 C 0.3748(5) 0.02537(16) 0.8846(3) 0.1208(18) Uani 1 1 d . . . . .
H43A H 0.420526 0.043135 0.923277 0.145 Uiso 1 1 calc R U . . .
H43B H 0.416278 0.016930 0.851954 0.145 Uiso 1 1 calc R U . . .
C44 C 0.3476(5) -0.01187(17) 0.9239(3) 0.132(2) Uani 1 1 d . . . . .
H44A H 0.296562 -0.028425 0.885739 0.159 Uiso 1 1 calc R U . . .
H44B H 0.413367 -0.027525 0.945263 0.159 Uiso 1 1 calc R U . . .
C45 C 0.3002(5) -0.00289(18) 0.9859(3) 0.148(2) Uani 1 1 d . . . . .
H45A H 0.233604 0.012290 0.964469 0.178 Uiso 1 1 calc R U . . .
H45B H 0.350613 0.013991 1.023778 0.178 Uiso 1 1 calc R U . . .
C46 C 0.2758(6) -0.0400(2) 1.0247(4) 0.182(3) Uani 1 1 d . . . . .
H46A H 0.199238 -0.045404 1.006241 0.274 Uiso 1 1 calc R U . . .
H46B H 0.298108 -0.035635 1.078830 0.274 Uiso 1 1 calc R U . . .
H46C H 0.314643 -0.062614 1.013789 0.274 Uiso 1 1 calc R U . . .
C47 C 0.0948(4) 0.04523(16) 0.7289(3) 0.1175(17) Uani 1 1 d . . . . .
H47A H 0.103017 0.072685 0.713595 0.141 Uiso 1 1 calc R U . . .
H47B H 0.058094 0.030044 0.683104 0.141 Uiso 1 1 calc R U . . .
C48 C 0.0235(5) 0.04563(19) 0.7797(3) 0.133(2) Uani 1 1 d . . . . .
H48A H -0.044817 0.058562 0.752287 0.160 Uiso 1 1 calc R U . . .
H48B H 0.058558 0.061902 0.824301 0.160 Uiso 1 1 calc R U . . .
C49 C -0.0006(5) 0.00442(19) 0.8059(3) 0.141(2) Uani 1 1 d . . . . .
H49A H 0.067348 -0.009660 0.829341 0.169 Uiso 1 1 calc R U . . .
H49B H -0.042357 -0.011081 0.761829 0.169 Uiso 1 1 calc R U . . .
C50 C -0.0635(5) 0.0067(2) 0.8627(3) 0.162(3) Uani 1 1 d . . . . .
H50A H -0.022991 0.022983 0.906013 0.194 Uiso 1 1 calc R U . . .
H50B H -0.132664 0.019874 0.838697 0.194 Uiso 1 1 calc R U . . .
C51 C -0.0829(7) -0.0332(3) 0.8897(4) 0.218(3) Uani 1 1 d . . . . .
H51A H -0.126749 -0.048846 0.847491 0.327 Uiso 1 1 calc R U . . .
H51B H -0.119978 -0.030281 0.926846 0.327 Uiso 1 1 calc R U . . .
H51C H -0.014703 -0.046557 0.912634 0.327 Uiso 1 1 calc R U . . .
C52 C 0.5436(4) 0.15297(13) 0.2771(2) 0.1102(15) Uani 1 1 d . . . . .
H52A H 0.569153 0.170139 0.243944 0.132 Uiso 1 1 calc R U . . .
H52B H 0.568556 0.125816 0.272655 0.132 Uiso 1 1 calc R U . . .
C53 C 0.4229(5) 0.15303(17) 0.2493(3) 0.134(2) Uani 1 1 d . . . . .
H53A H 0.397396 0.179746 0.256473 0.161 Uiso 1 1 calc R U . . .
H53B H 0.396877 0.134426 0.280081 0.161 Uiso 1 1 calc R U . . .
C54 C 0.3744(5) 0.14137(19) 0.1663(3) 0.146(2) Uani 1 1 d . . . . .
H54A H 0.402864 0.159261 0.135776 0.175 Uiso 1 1 calc R U . . .
H54B H 0.397493 0.114214 0.159605 0.175 Uiso 1 1 calc R U . . .
C55 C 0.2528(6) 0.1430(2) 0.1370(3) 0.170(3) Uani 1 1 d . . . . .
H55A H 0.231147 0.169964 0.146499 0.204 Uiso 1 1 calc R U . . .
H55B H 0.225855 0.124708 0.167805 0.204 Uiso 1 1 calc R U . . .
C56 C 0.1943(7) 0.1332(2) 0.0544(4) 0.199(3) Uani 1 1 d . . . . .
H56A H 0.211494 0.105498 0.046093 0.239 Uiso 1 1 calc R U . . .
H56B H 0.225550 0.149991 0.023826 0.239 Uiso 1 1 calc R U . . .
C57 C 0.0683(7) 0.1379(3) 0.0217(4) 0.222(4) Uani 1 1 d . . . . .
H57A H 0.038267 0.122277 0.054614 0.266 Uiso 1 1 calc R U . . .
H57B H 0.052401 0.165924 0.028612 0.266 Uiso 1 1 calc R U . . .
C58 C 0.0063(9) 0.1274(3) -0.0557(5) 0.252(5) Uani 1 1 d . . . . .
H58A H 0.016547 0.098909 -0.062618 0.303 Uiso 1 1 calc R U . . .
H58B H 0.037099 0.141896 -0.089609 0.303 Uiso 1 1 calc R U . . .
C59 C -0.1125(9) 0.1356(5) -0.0808(8) 0.324(8) Uani 1 1 d . . . . .
H59A H -0.126490 0.158857 -0.054497 0.486 Uiso 1 1 calc R U . . .
H59B H -0.149765 0.112710 -0.069346 0.486 Uiso 1 1 calc R U . . .
H59C H -0.137806 0.140498 -0.134790 0.486 Uiso 1 1 calc R U . . .
C60 C 0.3528(5) 0.33715(14) 0.3914(3) 0.1287(17) Uani 1 1 d . . . . .
H60A H 0.330702 0.322094 0.428965 0.154 Uiso 1 1 calc R U . . .
H60B H 0.338429 0.365374 0.398000 0.154 Uiso 1 1 calc R U . . .
C61 C 0.2824(5) 0.32471(18) 0.3153(4) 0.157(2) Uani 1 1 d . . . . .
H61A H 0.304025 0.298084 0.303934 0.189 Uiso 1 1 calc R U . . .
H61B H 0.292307 0.343228 0.277436 0.189 Uiso 1 1 calc R U . . .
C62 C 0.1657(7) 0.3239(3) 0.3096(6) 0.226(4) Uani 1 1 d D . . . .
H62A H 0.162342 0.314542 0.358531 0.272 Uiso 1 1 calc R U . . .
H62B H 0.140947 0.351656 0.304340 0.272 Uiso 1 1 calc R U . . .
C63 C 0.0899(8) 0.3021(4) 0.2546(6) 0.337(6) Uani 1 1 d D . . . .
H63A H 0.122700 0.276464 0.249488 0.404 Uiso 1 1 calc R U . . .
H63B H 0.076589 0.316292 0.206582 0.404 Uiso 1 1 calc R U . . .
C64 C -0.0226(8) 0.2931(4) 0.2645(6) 0.302(6) Uani 1 1 d . . . . .
H64A H -0.012363 0.274301 0.306399 0.362 Uiso 1 1 calc R U . . .
H64B H -0.051391 0.317915 0.278266 0.362 Uiso 1 1 calc R U . . .
C65 C -0.0948(8) 0.2779(3) 0.2027(5) 0.251(4) Uani 1 1 d . . . . .
H65A H -0.061234 0.255326 0.185546 0.301 Uiso 1 1 calc R U . . .
H65B H -0.110383 0.298241 0.162997 0.301 Uiso 1 1 calc R U . . .
C66 C -0.2011(6) 0.2637(2) 0.2098(4) 0.185(3) Uani 1 1 d . . . . .
H66A H -0.190862 0.237115 0.232652 0.223 Uiso 1 1 calc R U . . .
H66B H -0.222072 0.281715 0.244035 0.223 Uiso 1 1 calc R U . . .
C67 C -0.2883(9) 0.2620(3) 0.1383(5) 0.239(5) Uani 1 1 d . . . . .
H67A H -0.318176 0.288462 0.124973 0.359 Uiso 1 1 calc R U . . .
H67B H -0.343909 0.244145 0.143154 0.359 Uiso 1 1 calc R U . . .
H67C H -0.260827 0.252194 0.099102 0.359 Uiso 1 1 calc R U . . .
C68 C 0.7209(4) 0.16394(14) 0.3821(3) 0.1182(17) Uani 1 1 d . . . . .
H68A H 0.740006 0.135774 0.380290 0.142 Uiso 1 1 calc R U . . .
H68B H 0.744498 0.178097 0.344288 0.142 Uiso 1 1 calc R U . . .
C69 C 0.7840(5) 0.18026(19) 0.4597(4) 0.143(2) Uani 1 1 d . . . . .
H69A H 0.758451 0.207294 0.464544 0.171 Uiso 1 1 calc R U . . .
H69B H 0.768967 0.163649 0.498388 0.171 Uiso 1 1 calc R U . . .
C70 C 0.9002(7) 0.1816(3) 0.4744(7) 0.235(5) Uani 1 1 d . . . . .
H70A H 0.932034 0.163112 0.516212 0.282 Uiso 1 1 calc R U . . .
H70B H 0.913351 0.170111 0.429832 0.282 Uiso 1 1 calc R U . . .
C71 C 0.9576(8) 0.2151(4) 0.4906(8) 0.431(7) Uani 1 1 d . . . . .
H71A H 0.955853 0.223717 0.540333 0.518 Uiso 1 1 calc R U . . .
H71B H 0.917565 0.235184 0.454376 0.518 Uiso 1 1 calc R U . . .
C72 C 1.0700(9) 0.2182(4) 0.4926(8) 0.402(7) Uani 1 1 d . . . . .
H72A H 1.092471 0.191653 0.481679 0.482 Uiso 1 1 calc R U . . .
H72B H 1.071365 0.235580 0.450654 0.482 Uiso 1 1 calc R U . . .
C73 C 1.1466(7) 0.2319(4) 0.5557(6) 0.271(5) Uani 1 1 d D . . . .
H73A H 1.147946 0.213179 0.596328 0.326 Uiso 1 1 calc R U . . .
H73B H 1.120005 0.257274 0.568665 0.326 Uiso 1 1 calc R U . . .
C74 C 1.2621(7) 0.2388(3) 0.5605(5) 0.234(4) Uani 1 1 d D . . . .
H74A H 1.280529 0.219430 0.527291 0.281 Uiso 1 1 calc R U . . .
H74B H 1.267055 0.265379 0.540173 0.281 Uiso 1 1 calc R U . . .
C75 C 0.5326(5) 0.34690(13) 0.4902(3) 0.1261(17) Uani 1 1 d . . . . .
H75A H 0.504281 0.331838 0.524686 0.151 Uiso 1 1 calc R U . . .
H75B H 0.512577 0.374891 0.492925 0.151 Uiso 1 1 calc R U . . .
C76 C 0.6556(5) 0.34422(16) 0.5201(3) 0.132(2) Uani 1 1 d . . . . .
H76A H 0.677413 0.316704 0.514806 0.159 Uiso 1 1 calc R U . . .
H76B H 0.685681 0.361312 0.489258 0.159 Uiso 1 1 calc R U . . .
C77 C 0.7011(6) 0.3565(2) 0.6009(3) 0.154(3) Uani 1 1 d . . . . .
H77A H 0.673327 0.338633 0.631768 0.185 Uiso 1 1 calc R U . . .
H77B H 0.676144 0.383550 0.606387 0.185 Uiso 1 1 calc R U . . .
C78 C 0.8213(7) 0.3560(2) 0.6303(3) 0.182(3) Uani 1 1 d D . . . .
H78A H 0.848964 0.374864 0.600952 0.219 Uiso 1 1 calc R U . . .
H78B H 0.846325 0.329285 0.622258 0.219 Uiso 1 1 calc R U . . .
C79 C 0.8688(7) 0.3665(3) 0.7143(4) 0.225(4) Uani 1 1 d D . . . .
H79A H 0.853517 0.394584 0.721540 0.269 Uiso 1 1 calc R U . . .
H79B H 0.833987 0.350210 0.743361 0.269 Uiso 1 1 calc R U . . .
C84 C 0.9857(7) 0.3600(4) 0.7433(6) 0.301(6) Uiso 1 1 d D . . . .
H84A H 1.017660 0.379656 0.718018 0.361 Uiso 1 1 calc R U . . .
H84B H 0.998380 0.333784 0.724392 0.361 Uiso 1 1 calc DR U . . .
C83 C 1.3403(9) 0.2361(4) 0.6319(6) 0.248(5) Uiso 1 1 d . . . . .
H83A H 1.321599 0.253938 0.666672 0.372 Uiso 1 1 calc R U . . .
H83B H 1.409728 0.243728 0.627961 0.372 Uiso 1 1 calc R U . . .
H83C H 1.343813 0.208959 0.650262 0.372 Uiso 1 1 calc R U . . .
C81 C 1.1192(10) 0.3234(4) 0.8087(9) 0.541(16) Uiso 1 1 d D . . . .
H81A H 1.181777 0.318029 0.852129 0.812 Uiso 1 1 calc R U . . .
H81B H 1.142126 0.329723 0.765472 0.812 Uiso 1 1 calc DR U . . .
H81C H 1.073068 0.300121 0.797518 0.812 Uiso 1 1 calc DR U . . .
C80 C 1.0535(14) 0.3610(5) 0.8270(8) 0.540(16) Uiso 1 1 d D . . . .
H80A H 1.013227 0.354827 0.861746 0.648 Uiso 1 1 calc R U . . .
H80B H 1.096574 0.385285 0.842362 0.648 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C16 1.711(5) . ?
S1 C13 1.728(4) . ?
C1 C2 1.396(6) . ?
C1 C6 1.414(6) . ?
C1 C9 1.465(6) . ?
F1 C35 1.310(7) . ?
O1 C9 1.232(5) . ?
N1 C9 1.393(5) . ?
N1 C8 1.419(5) . ?
N1 C41 1.480(6) . ?
S2 C24 1.698(5) . ?
S2 C27 1.752(4) . ?
C2 C3 1.391(6) . ?
C2 H2 0.9300 . ?
N2 C38 1.151(8) . ?
F2 C36 1.353(6) . ?
O2 C8 1.231(5) . ?
O3 C30 1.226(6) . ?
C3 C4 1.420(6) . ?
C3 C14 1.451(5) 3_656 ?
N3 C40 1.137(6) . ?
C8 C7 1.461(7) . ?
C7 C12 1.364(6) . ?
C7 C6 1.414(5) . ?
C6 C5 1.413(6) . ?
C5 C4 1.416(5) . ?
C5 C10 1.432(6) . ?
C4 C10 1.425(6) 3_656 ?
C00X C75 1.510(6) . ?
C00X C25 1.514(7) . ?
C00X C60 1.529(7) . ?
C00X C21 1.550(6) . ?
C10 C11 1.421(5) . ?
C11 C13 1.406(6) . ?
C11 C12 1.415(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.407(6) . ?
C14 C15 1.439(5) . ?
C15 C16 1.364(6) . ?
C15 C19 1.548(6) . ?
C16 C17 1.443(6) . ?
C17 C20 1.387(6) . ?
C17 C18 1.415(7) . ?
C18 C23 1.376(6) . ?
C18 C19 1.548(5) . ?
C19 C52 1.518(6) . ?
C19 C68 1.550(7) . ?
C20 C21 1.382(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.401(7) . ?
C22 C23 1.396(6) . ?
C22 C24 1.460(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(7) . ?
C25 C26 1.385(6) . ?
C26 C27 1.419(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.413(6) . ?
C28 C29 1.345(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.456(7) . ?
C29 C33 1.468(6) . ?
C30 C31 1.493(7) . ?
C31 C34 1.368(8) . ?
C31 C32 1.376(7) . ?
C32 C37 1.393(7) . ?
C32 C33 1.490(7) . ?
C33 C39 1.385(7) . ?
C34 C35 1.389(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.394(8) . ?
C36 C37 1.368(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.412(8) . ?
C39 C40 1.444(7) . ?
C41 C42 1.523(6) . ?
C41 C47 1.525(6) . ?
C41 H41 0.9800 . ?
C42 C43 1.512(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.530(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.492(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.509(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.513(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.516(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.524(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.465(11) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.486(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.512(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.498(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.508(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.561(12) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.444(11) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.487(15) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.472(8) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.485(10) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.374(11) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.558(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.326(12) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.502(12) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.443(11) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.508(7) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.447(10) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.320(14) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.452(14) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.348(14) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.490(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C83 1.388(12) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.517(8) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C77 1.478(7) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.480(10) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.519(9) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C84 1.455(10) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C84 C80 1.518(13) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C81 C80 1.607(16) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?

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
C16 S1 C13 89.9(2) . . ?
C2 C1 C6 119.4(4) . . ?
C2 C1 C9 120.3(4) . . ?
C6 C1 C9 120.3(4) . . ?
C9 N1 C8 121.9(4) . . ?
C9 N1 C41 118.6(3) . . ?
C8 N1 C41 119.5(3) . . ?
C24 S2 C27 90.4(2) . . ?
C3 C2 C1 122.5(4) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 118.2(4) . . ?
C2 C3 C14 122.7(4) . 3_656 ?
C4 C3 C14 119.1(4) . 3_656 ?
O1 C9 N1 119.9(4) . . ?
O1 C9 C1 120.9(4) . . ?
N1 C9 C1 119.1(4) . . ?
O2 C8 N1 119.0(4) . . ?
O2 C8 C7 122.5(4) . . ?
N1 C8 C7 118.5(4) . . ?
C12 C7 C6 119.8(4) . . ?
C12 C7 C8 119.7(4) . . ?
C6 C7 C8 120.5(4) . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 120.8(4) . . ?
C1 C6 C7 119.7(4) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 C10 118.8(4) . . ?
C4 C5 C10 121.4(4) . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 C10 117.9(4) . 3_656 ?
C3 C4 C10 121.6(4) . 3_656 ?
C75 C00X C25 112.7(4) . . ?
C75 C00X C60 109.8(4) . . ?
C25 C00X C60 113.2(4) . . ?
C75 C00X C21 111.6(4) . . ?
C25 C00X C21 99.7(4) . . ?
C60 C00X C21 109.6(4) . . ?
C11 C10 C4 119.6(4) . 3_656 ?
C11 C10 C5 119.7(4) . . ?
C4 C10 C5 120.7(4) 3_656 . ?
C13 C11 C12 123.1(4) . . ?
C13 C11 C10 118.0(4) . . ?
C12 C11 C10 118.9(4) . . ?
C7 C12 C11 122.1(4) . . ?
C7 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C11 C13 C14 124.5(4) . . ?
C11 C13 S1 122.5(3) . . ?
C14 C13 S1 112.9(3) . . ?
C13 C14 C15 111.0(3) . . ?
C13 C14 C3 117.2(4) . 3_656 ?
C15 C14 C3 131.8(4) . 3_656 ?
C16 C15 C14 110.9(4) . . ?
C16 C15 C19 109.2(3) . . ?
C14 C15 C19 139.9(4) . . ?
C15 C16 C17 113.1(4) . . ?
C15 C16 S1 115.4(3) . . ?
C17 C16 S1 131.3(3) . . ?
C20 C17 C18 122.3(4) . . ?
C20 C17 C16 131.3(4) . . ?
C18 C17 C16 106.3(4) . . ?
C23 C18 C17 120.1(4) . . ?
C23 C18 C19 128.9(4) . . ?
C17 C18 C19 111.0(3) . . ?
C52 C19 C18 109.4(3) . . ?
C52 C19 C15 115.0(3) . . ?
C18 C19 C15 100.4(3) . . ?
C52 C19 C68 110.6(4) . . ?
C18 C19 C68 107.6(3) . . ?
C15 C19 C68 113.1(3) . . ?
C21 C20 C17 117.3(4) . . ?
C21 C20 H20 121.3 . . ?
C17 C20 H20 121.3 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 C00X 127.6(4) . . ?
C22 C21 C00X 111.9(4) . . ?
C23 C22 C21 122.2(4) . . ?
C23 C22 C24 131.5(4) . . ?
C21 C22 C24 106.3(4) . . ?
C18 C23 C22 117.5(4) . . ?
C18 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C25 C24 C22 110.7(4) . . ?
C25 C24 S2 114.4(3) . . ?
C22 C24 S2 134.8(4) . . ?
C24 C25 C26 112.0(4) . . ?
C24 C25 C00X 111.4(4) . . ?
C26 C25 C00X 136.5(4) . . ?
C25 C26 C27 112.6(4) . . ?
C25 C26 H26 123.7 . . ?
C27 C26 H26 123.7 . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 S2 127.9(4) . . ?
C26 C27 S2 110.5(3) . . ?
C29 C28 C27 135.4(5) . . ?
C29 C28 H28 112.3 . . ?
C27 C28 H28 112.3 . . ?
C28 C29 C30 125.6(4) . . ?
C28 C29 C33 127.5(5) . . ?
C30 C29 C33 106.9(4) . . ?
O3 C30 C29 128.1(5) . . ?
O3 C30 C31 124.3(5) . . ?
C29 C30 C31 107.6(4) . . ?
C34 C31 C32 123.1(5) . . ?
C34 C31 C30 127.9(5) . . ?
C32 C31 C30 109.0(5) . . ?
C31 C32 C37 120.1(5) . . ?
C31 C32 C33 109.0(4) . . ?
C37 C32 C33 130.8(5) . . ?
C39 C33 C29 127.5(5) . . ?
C39 C33 C32 125.2(4) . . ?
C29 C33 C32 107.4(4) . . ?
C31 C34 C35 118.1(5) . . ?
C31 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
F1 C35 C34 121.2(6) . . ?
F1 C35 C36 120.7(5) . . ?
C34 C35 C36 117.9(6) . . ?
F2 C36 C37 120.3(5) . . ?
F2 C36 C35 115.1(6) . . ?
C37 C36 C35 124.5(5) . . ?
C36 C37 C32 116.1(5) . . ?
C36 C37 H37 121.9 . . ?
C32 C37 H37 121.9 . . ?
N2 C38 C39 176.9(6) . . ?
C33 C39 C38 125.7(4) . . ?
C33 C39 C40 121.1(5) . . ?
C38 C39 C40 113.1(5) . . ?
N3 C40 C39 177.9(6) . . ?
N1 C41 C42 111.2(4) . . ?
N1 C41 C47 112.5(3) . . ?
C42 C41 C47 114.8(4) . . ?
N1 C41 H41 105.9 . . ?
C42 C41 H41 105.9 . . ?
C47 C41 H41 105.9 . . ?
C43 C42 C41 114.7(4) . . ?
C43 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 114.2(5) . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C45 C44 C43 114.6(5) . . ?
C45 C44 H44A 108.6 . . ?
C43 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C43 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 C46 113.7(6) . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C41 114.6(4) . . ?
C48 C47 H47A 108.6 . . ?
C41 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C41 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 C49 114.8(5) . . ?
C47 C48 H48A 108.6 . . ?
C49 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
C49 C48 H48B 108.6 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 C50 112.7(6) . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C51 C50 C49 112.2(7) . . ?
C51 C50 H50A 109.2 . . ?
C49 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
C49 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C19 115.4(4) . . ?
C53 C52 H52A 108.4 . . ?
C19 C52 H52A 108.4 . . ?
C53 C52 H52B 108.4 . . ?
C19 C52 H52B 108.4 . . ?
H52A C52 H52B 107.5 . . ?
C52 C53 C54 113.8(5) . . ?
C52 C53 H53A 108.8 . . ?
C54 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
C54 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C55 C54 C53 114.1(6) . . ?
C55 C54 H54A 108.7 . . ?
C53 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C54 C55 C56 119.4(7) . . ?
C54 C55 H55A 107.5 . . ?
C56 C55 H55A 107.5 . . ?
C54 C55 H55B 107.5 . . ?
C56 C55 H55B 107.5 . . ?
H55A C55 H55B 107.0 . . ?
C55 C56 C57 119.9(7) . . ?
C55 C56 H56A 107.3 . . ?
C57 C56 H56A 107.3 . . ?
C55 C56 H56B 107.3 . . ?
C57 C56 H56B 107.3 . . ?
H56A C56 H56B 106.9 . . ?
C58 C57 C56 123.0(9) . . ?
C58 C57 H57A 106.6 . . ?
C56 C57 H57A 106.6 . . ?
C58 C57 H57B 106.6 . . ?
C56 C57 H57B 106.6 . . ?
H57A C57 H57B 106.5 . . ?
C57 C58 C59 117.5(10) . . ?
C57 C58 H58A 107.9 . . ?
C59 C58 H58A 107.9 . . ?
C57 C58 H58B 107.9 . . ?
C59 C58 H58B 107.9 . . ?
H58A C58 H58B 107.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C00X 118.2(5) . . ?
C61 C60 H60A 107.8 . . ?
C00X C60 H60A 107.8 . . ?
C61 C60 H60B 107.8 . . ?
C00X C60 H60B 107.8 . . ?
H60A C60 H60B 107.1 . . ?
C60 C61 C62 112.4(6) . . ?
C60 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
C60 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
C63 C62 C61 122.4(9) . . ?
C63 C62 H62A 106.7 . . ?
C61 C62 H62A 106.7 . . ?
C63 C62 H62B 106.7 . . ?
C61 C62 H62B 106.7 . . ?
H62A C62 H62B 106.6 . . ?
C62 C63 C64 119.4(10) . . ?
C62 C63 H63A 107.5 . . ?
C64 C63 H63A 107.5 . . ?
C62 C63 H63B 107.5 . . ?
C64 C63 H63B 107.5 . . ?
H63A C63 H63B 107.0 . . ?
C65 C64 C63 113.8(10) . . ?
C65 C64 H64A 108.8 . . ?
C63 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
C63 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 C66 117.5(9) . . ?
C64 C65 H65A 107.9 . . ?
C66 C65 H65A 107.9 . . ?
C64 C65 H65B 107.9 . . ?
C66 C65 H65B 107.9 . . ?
H65A C65 H65B 107.2 . . ?
C67 C66 C65 114.1(8) . . ?
C67 C66 H66A 108.7 . . ?
C65 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
C65 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C19 116.4(5) . . ?
C69 C68 H68A 108.2 . . ?
C19 C68 H68A 108.2 . . ?
C69 C68 H68B 108.2 . . ?
C19 C68 H68B 108.2 . . ?
H68A C68 H68B 107.3 . . ?
C70 C69 C68 114.0(7) . . ?
C70 C69 H69A 108.7 . . ?
C68 C69 H69A 108.7 . . ?
C70 C69 H69B 108.8 . . ?
C68 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C71 C70 C69 123.2(9) . . ?
C71 C70 H70A 106.5 . . ?
C69 C70 H70A 106.5 . . ?
C71 C70 H70B 106.5 . . ?
C69 C70 H70B 106.5 . . ?
H70A C70 H70B 106.5 . . ?
C70 C71 C72 123.8(12) . . ?
C70 C71 H71A 106.4 . . ?
C72 C71 H71A 106.4 . . ?
C70 C71 H71B 106.4 . . ?
C72 C71 H71B 106.4 . . ?
H71A C71 H71B 106.5 . . ?
C73 C72 C71 120.3(12) . . ?
C73 C72 H72A 107.2 . . ?
C71 C72 H72A 107.2 . . ?
C73 C72 H72B 107.2 . . ?
C71 C72 H72B 107.2 . . ?
H72A C72 H72B 106.9 . . ?
C72 C73 C74 123.7(10) . . ?
C72 C73 H73A 106.4 . . ?
C74 C73 H73A 106.4 . . ?
C72 C73 H73B 106.4 . . ?
C74 C73 H73B 106.4 . . ?
H73A C73 H73B 106.5 . . ?
C83 C74 C73 117.8(10) . . ?
C83 C74 H74A 107.9 . . ?
C73 C74 H74A 107.9 . . ?
C83 C74 H74B 107.9 . . ?
C73 C74 H74B 107.9 . . ?
H74A C74 H74B 107.2 . . ?
C00X C75 C76 118.0(4) . . ?
C00X C75 H75A 107.8 . . ?
C76 C75 H75A 107.8 . . ?
C00X C75 H75B 107.8 . . ?
C76 C75 H75B 107.8 . . ?
H75A C75 H75B 107.2 . . ?
C77 C76 C75 112.9(5) . . ?
C77 C76 H76A 109.0 . . ?
C75 C76 H76A 109.0 . . ?
C77 C76 H76B 109.0 . . ?
C75 C76 H76B 109.0 . . ?
H76A C76 H76B 107.8 . . ?
C76 C77 C78 113.8(6) . . ?
C76 C77 H77A 108.8 . . ?
C78 C77 H77A 108.8 . . ?
C76 C77 H77B 108.8 . . ?
C78 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
C77 C78 C79 114.3(7) . . ?
C77 C78 H78A 108.7 . . ?
C79 C78 H78A 108.7 . . ?
C77 C78 H78B 108.7 . . ?
C79 C78 H78B 108.7 . . ?
H78A C78 H78B 107.6 . . ?
C84 C79 C78 112.3(8) . . ?
C84 C79 H79A 109.2 . . ?
C78 C79 H79A 109.2 . . ?
C84 C79 H79B 109.2 . . ?
C78 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C79 C84 C80 124.8(11) . . ?
C79 C84 H84A 106.1 . . ?
C80 C84 H84A 106.1 . . ?
C79 C84 H84B 106.1 . . ?
C80 C84 H84B 106.1 . . ?
H84A C84 H84B 106.3 . . ?
C74 C83 H83A 109.5 . . ?
C74 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C74 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C84 C80 C81 86.7(9) . . ?
C84 C80 H80A 114.2 . . ?
C81 C80 H80A 114.2 . . ?
C84 C80 H80B 114.2 . . ?
C81 C80 H80B 114.2 . . ?
H80A C80 H80B 111.4 . . ?

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 C3 -2.1(6) . . . . ?
C9 C1 C2 C3 178.7(4) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C1 C2 C3 C14 -179.9(4) . . . 3_656 ?
C8 N1 C9 O1 -179.4(4) . . . . ?
C41 N1 C9 O1 1.0(6) . . . . ?
C8 N1 C9 C1 0.2(6) . . . . ?
C41 N1 C9 C1 -179.4(4) . . . . ?
C2 C1 C9 O1 -1.3(6) . . . . ?
C6 C1 C9 O1 179.5(4) . . . . ?
C2 C1 C9 N1 179.1(4) . . . . ?
C6 C1 C9 N1 -0.1(6) . . . . ?
C9 N1 C8 O2 178.9(4) . . . . ?
C41 N1 C8 O2 -1.5(6) . . . . ?
C9 N1 C8 C7 -0.7(6) . . . . ?
C41 N1 C8 C7 179.0(4) . . . . ?
O2 C8 C7 C12 -0.2(7) . . . . ?
N1 C8 C7 C12 179.3(4) . . . . ?
O2 C8 C7 C6 -178.6(4) . . . . ?
N1 C8 C7 C6 0.9(6) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
C9 C1 C6 C5 -179.9(4) . . . . ?
C2 C1 C6 C7 -178.8(4) . . . . ?
C9 C1 C6 C7 0.4(6) . . . . ?
C12 C7 C6 C5 1.1(6) . . . . ?
C8 C7 C6 C5 179.5(4) . . . . ?
C12 C7 C6 C1 -179.1(4) . . . . ?
C8 C7 C6 C1 -0.8(6) . . . . ?
C1 C6 C5 C4 1.1(6) . . . . ?
C7 C6 C5 C4 -179.1(4) . . . . ?
C1 C6 C5 C10 179.6(4) . . . . ?
C7 C6 C5 C10 -0.7(6) . . . . ?
C6 C5 C4 C3 -2.1(6) . . . . ?
C10 C5 C4 C3 179.5(4) . . . . ?
C6 C5 C4 C10 179.3(4) . . . 3_656 ?
C10 C5 C4 C10 0.8(6) . . . 3_656 ?
C2 C3 C4 C5 1.0(6) . . . . ?
C14 C3 C4 C5 -178.0(4) 3_656 . . . ?
C2 C3 C4 C10 179.6(4) . . . 3_656 ?
C14 C3 C4 C10 0.6(6) 3_656 . . 3_656 ?
C6 C5 C10 C11 0.1(6) . . . . ?
C4 C5 C10 C11 178.6(4) . . . . ?
C6 C5 C10 C4 -179.3(4) . . . 3_656 ?
C4 C5 C10 C4 -0.9(7) . . . 3_656 ?
C4 C10 C11 C13 -0.4(6) 3_656 . . . ?
C5 C10 C11 C13 -179.9(4) . . . . ?
C4 C10 C11 C12 179.4(4) 3_656 . . . ?
C5 C10 C11 C12 -0.1(6) . . . . ?
C6 C7 C12 C11 -1.1(6) . . . . ?
C8 C7 C12 C11 -179.4(4) . . . . ?
C13 C11 C12 C7 -179.7(4) . . . . ?
C10 C11 C12 C7 0.5(6) . . . . ?
C12 C11 C13 C14 -178.2(4) . . . . ?
C10 C11 C13 C14 1.6(6) . . . . ?
C12 C11 C13 S1 -1.2(6) . . . . ?
C10 C11 C13 S1 178.6(3) . . . . ?
C16 S1 C13 C11 -177.4(4) . . . . ?
C16 S1 C13 C14 0.0(3) . . . . ?
C11 C13 C14 C15 177.2(4) . . . . ?
S1 C13 C14 C15 -0.1(5) . . . . ?
C11 C13 C14 C3 -2.1(6) . . . 3_656 ?
S1 C13 C14 C3 -179.5(3) . . . 3_656 ?
C13 C14 C15 C16 0.3(5) . . . . ?
C3 C14 C15 C16 179.5(4) 3_656 . . . ?
C13 C14 C15 C19 -177.2(5) . . . . ?
C3 C14 C15 C19 2.0(9) 3_656 . . . ?
C14 C15 C16 C17 -176.2(4) . . . . ?
C19 C15 C16 C17 2.1(5) . . . . ?
C14 C15 C16 S1 -0.3(5) . . . . ?
C19 C15 C16 S1 177.9(3) . . . . ?
C13 S1 C16 C15 0.2(4) . . . . ?
C13 S1 C16 C17 175.1(4) . . . . ?
C15 C16 C17 C20 -178.6(5) . . . . ?
S1 C16 C17 C20 6.4(8) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
S1 C16 C17 C18 -176.5(4) . . . . ?
C20 C17 C18 C23 -2.3(7) . . . . ?
C16 C17 C18 C23 -179.7(4) . . . . ?
C20 C17 C18 C19 177.7(4) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C23 C18 C19 C52 -57.8(6) . . . . ?
C17 C18 C19 C52 122.1(4) . . . . ?
C23 C18 C19 C15 -179.1(4) . . . . ?
C17 C18 C19 C15 0.8(4) . . . . ?
C23 C18 C19 C68 62.4(6) . . . . ?
C17 C18 C19 C68 -117.7(4) . . . . ?
C16 C15 C19 C52 -119.0(4) . . . . ?
C14 C15 C19 C52 58.5(7) . . . . ?
C16 C15 C19 C18 -1.7(4) . . . . ?
C14 C15 C19 C18 175.8(5) . . . . ?
C16 C15 C19 C68 112.7(4) . . . . ?
C14 C15 C19 C68 -69.9(6) . . . . ?
C18 C17 C20 C21 1.6(7) . . . . ?
C16 C17 C20 C21 178.3(5) . . . . ?
C17 C20 C21 C22 -0.3(7) . . . . ?
C17 C20 C21 C00X 179.8(4) . . . . ?
C75 C00X C21 C20 60.7(7) . . . . ?
C25 C00X C21 C20 179.9(5) . . . . ?
C60 C00X C21 C20 -61.0(6) . . . . ?
C75 C00X C21 C22 -119.2(5) . . . . ?
C25 C00X C21 C22 0.1(5) . . . . ?
C60 C00X C21 C22 119.1(4) . . . . ?
C20 C21 C22 C23 -0.2(7) . . . . ?
C00X C21 C22 C23 179.7(4) . . . . ?
C20 C21 C22 C24 -179.8(4) . . . . ?
C00X C21 C22 C24 0.1(5) . . . . ?
C17 C18 C23 C22 1.7(7) . . . . ?
C19 C18 C23 C22 -178.4(4) . . . . ?
C21 C22 C23 C18 -0.5(7) . . . . ?
C24 C22 C23 C18 179.0(5) . . . . ?
C23 C22 C24 C25 -179.7(5) . . . . ?
C21 C22 C24 C25 -0.2(5) . . . . ?
C23 C22 C24 S2 -4.5(8) . . . . ?
C21 C22 C24 S2 175.1(4) . . . . ?
C27 S2 C24 C25 0.8(4) . . . . ?
C27 S2 C24 C22 -174.3(5) . . . . ?
C22 C24 C25 C26 176.4(4) . . . . ?
S2 C24 C25 C26 0.1(6) . . . . ?
C22 C24 C25 C00X 0.2(6) . . . . ?
S2 C24 C25 C00X -176.1(3) . . . . ?
C75 C00X C25 C24 118.2(5) . . . . ?
C60 C00X C25 C24 -116.5(5) . . . . ?
C21 C00X C25 C24 -0.2(5) . . . . ?
C75 C00X C25 C26 -56.7(8) . . . . ?
C60 C00X C25 C26 68.6(7) . . . . ?
C21 C00X C25 C26 -175.1(6) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C00X C25 C26 C27 173.6(5) . . . . ?
C25 C26 C27 C28 -175.8(4) . . . . ?
C25 C26 C27 S2 1.9(5) . . . . ?
C24 S2 C27 C28 176.0(4) . . . . ?
C24 S2 C27 C26 -1.5(4) . . . . ?
C26 C27 C28 C29 177.8(5) . . . . ?
S2 C27 C28 C29 0.5(8) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C27 C28 C29 C33 -177.6(5) . . . . ?
C28 C29 C30 O3 1.9(9) . . . . ?
C33 C29 C30 O3 -180.0(5) . . . . ?
C28 C29 C30 C31 179.3(5) . . . . ?
C33 C29 C30 C31 -2.6(5) . . . . ?
O3 C30 C31 C34 -0.2(8) . . . . ?
C29 C30 C31 C34 -177.7(5) . . . . ?
O3 C30 C31 C32 177.9(5) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C34 C31 C32 C37 0.6(8) . . . . ?
C30 C31 C32 C37 -177.6(4) . . . . ?
C34 C31 C32 C33 -179.8(5) . . . . ?
C30 C31 C32 C33 2.0(5) . . . . ?
C28 C29 C33 C39 1.5(8) . . . . ?
C30 C29 C33 C39 -176.5(5) . . . . ?
C28 C29 C33 C32 -178.2(5) . . . . ?
C30 C29 C33 C32 3.7(5) . . . . ?
C31 C32 C33 C39 176.7(5) . . . . ?
C37 C32 C33 C39 -3.8(8) . . . . ?
C31 C32 C33 C29 -3.6(5) . . . . ?
C37 C32 C33 C29 176.0(5) . . . . ?
C32 C31 C34 C35 -0.2(8) . . . . ?
C30 C31 C34 C35 177.6(5) . . . . ?
C31 C34 C35 F1 -175.4(5) . . . . ?
C31 C34 C35 C36 -1.7(8) . . . . ?
F1 C35 C36 F2 -3.5(8) . . . . ?
C34 C35 C36 F2 -177.3(5) . . . . ?
F1 C35 C36 C37 177.3(5) . . . . ?
C34 C35 C36 C37 3.5(8) . . . . ?
F2 C36 C37 C32 177.7(4) . . . . ?
C35 C36 C37 C32 -3.1(8) . . . . ?
C31 C32 C37 C36 1.0(7) . . . . ?
C33 C32 C37 C36 -178.5(5) . . . . ?
C29 C33 C39 C38 2.7(8) . . . . ?
C32 C33 C39 C38 -177.6(5) . . . . ?
C29 C33 C39 C40 179.2(5) . . . . ?
C32 C33 C39 C40 -1.1(8) . . . . ?
C9 N1 C41 C42 114.3(4) . . . . ?
C8 N1 C41 C42 -65.3(5) . . . . ?
C9 N1 C41 C47 -115.4(4) . . . . ?
C8 N1 C41 C47 65.0(5) . . . . ?
N1 C41 C42 C43 -65.9(5) . . . . ?
C47 C41 C42 C43 165.0(4) . . . . ?
C41 C42 C43 C44 -68.8(6) . . . . ?
C42 C43 C44 C45 -68.3(6) . . . . ?
C43 C44 C45 C46 -179.0(5) . . . . ?
N1 C41 C47 C48 171.4(4) . . . . ?
C42 C41 C47 C48 -60.2(6) . . . . ?
C41 C47 C48 C49 -60.6(6) . . . . ?
C47 C48 C49 C50 174.6(4) . . . . ?
C48 C49 C50 C51 -178.0(5) . . . . ?
C18 C19 C52 C53 -64.0(5) . . . . ?
C15 C19 C52 C53 48.0(5) . . . . ?
C68 C19 C52 C53 177.6(4) . . . . ?
C19 C52 C53 C54 176.3(4) . . . . ?
C52 C53 C54 C55 -177.6(5) . . . . ?
C53 C54 C55 C56 178.3(6) . . . . ?
C54 C55 C56 C57 -175.5(7) . . . . ?
C55 C56 C57 C58 -177.2(8) . . . . ?
C56 C57 C58 C59 -176.6(10) . . . . ?
C75 C00X C60 C61 179.5(4) . . . . ?
C25 C00X C60 C61 52.6(6) . . . . ?
C21 C00X C60 C61 -57.7(6) . . . . ?
C00X C60 C61 C62 169.1(5) . . . . ?
C60 C61 C62 C63 -159.5(9) . . . . ?
C61 C62 C63 C64 163.6(10) . . . . ?
C62 C63 C64 C65 169.4(11) . . . . ?
C63 C64 C65 C66 172.9(9) . . . . ?
C64 C65 C66 C67 157.9(10) . . . . ?
C52 C19 C68 C69 174.9(4) . . . . ?
C18 C19 C68 C69 55.5(5) . . . . ?
C15 C19 C68 C69 -54.5(5) . . . . ?
C19 C68 C69 C70 -172.1(6) . . . . ?
C68 C69 C70 C71 120.9(13) . . . . ?
C69 C70 C71 C72 -169.0(12) . . . . ?
C70 C71 C72 C73 -124.5(16) . . . . ?
C71 C72 C73 C74 -175.4(12) . . . . ?
C72 C73 C74 C83 -153.5(13) . . . . ?
C25 C00X C75 C76 -53.2(5) . . . . ?
C60 C00X C75 C76 179.6(4) . . . . ?
C21 C00X C75 C76 58.0(6) . . . . ?
C00X C75 C76 C77 -175.4(4) . . . . ?
C75 C76 C77 C78 -177.3(5) . . . . ?
C76 C77 C78 C79 -177.1(6) . . . . ?
C77 C78 C79 C84 171.7(9) . . . . ?
C78 C79 C84 C80 -169.3(12) . . . . ?
C79 C84 C80 C81 140.5(13) . . . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.071

