# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2338759'
loop_
_audit_author_name
_audit_author_address
'Liliana Dobrzanska'
;Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-06-10 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         ?
_chemical_formula_sum            'C106.83 H87.83 Cl2.49 N5 O16 S4'
_chemical_formula_weight         1914.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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      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                   14.9709(2)
_cell_length_b                   16.1263(2)
_cell_length_c                   19.5465(2)
_cell_angle_alpha                94.1670(10)
_cell_angle_beta                 92.2800(10)
_cell_angle_gamma                94.4750(10)
_cell_volume                     4687.29(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    69124
_cell_measurement_theta_min      2.7400
_cell_measurement_theta_max      76.4800
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.168
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            138213
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         77.162
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18500
_reflns_number_gt                16269
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_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)+(0.0791P)²+3.5350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18500
_refine_ls_number_parameters     1357
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.045
_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
Cl1 Cl 0.31794(9) 0.11466(9) -0.16508(6) 0.0662(3) Uani 0.63 1 d D . P A 1
S1 S 0.91234(3) 0.15183(4) 0.41150(3) 0.04186(14) Uani 1 1 d . . . . .
O1 O 0.71112(9) 0.18414(9) 0.40547(7) 0.0299(3) Uani 1 1 d . . . . .
N1 N 0.61331(12) 0.18824(12) 0.24215(9) 0.0332(4) Uani 1 1 d . . . . .
C1 C 0.7799(2) -0.12373(19) 0.57274(16) 0.0642(8) Uani 1 1 d . . . . .
H1A H 0.723115 -0.102281 0.586006 0.096 Uiso 1 1 calc R U . . .
H1B H 0.829819 -0.083500 0.589521 0.096 Uiso 1 1 calc R U . . .
H1C H 0.786523 -0.176960 0.592849 0.096 Uiso 1 1 calc R U . . .
H1 H 0.6215(18) 0.2417(18) 0.2430(14) 0.044(7) Uiso 1 1 d . . . . .
H2 H 0.901(2) 0.3370(19) 0.2657(15) 0.051(8) Uiso 1 1 d . . . . .
Cl2 Cl 0.24171(15) 0.17218(11) -0.28857(9) 0.0976(5) Uani 0.63 1 d D . P A 1
S2 S 0.88113(4) 0.48413(4) 0.48795(3) 0.03831(13) Uani 1 1 d . . . . .
O2 O 0.68174(13) 0.07695(11) 0.27873(8) 0.0497(4) Uani 1 1 d . . . B 1
N2 N 0.93295(13) 0.37836(13) 0.25827(9) 0.0363(4) Uani 1 1 d . . . . .
C2 C 0.70687(16) -0.20537(15) 0.46929(15) 0.0490(6) Uani 1 1 d . . . . .
H2A H 0.719539 -0.257588 0.489042 0.074 Uiso 1 1 calc R U . . .
H2B H 0.705405 -0.213563 0.419068 0.074 Uiso 1 1 calc R U . . .
H2C H 0.648666 -0.188694 0.484058 0.074 Uiso 1 1 calc R U . . .
Cl3 Cl 0.13073(16) 0.09660(17) -0.20060(17) 0.0880(7) Uani 0.38 1 d D . P A 1
S3 S 0.51599(3) 0.40514(3) 0.49522(3) 0.03093(12) Uani 1 1 d . . . . .
O3 O 0.62528(13) 0.31742(10) 0.16571(8) 0.0472(4) Uani 1 1 d . . . . .
N3 N 0.74724(13) 0.56031(13) 0.70683(9) 0.0369(4) Uani 1 1 d . . . . .
C3 C 0.87044(18) -0.16725(19) 0.4727(2) 0.0714(10) Uani 1 1 d . . . . .
H3A H 0.876895 -0.222590 0.489032 0.107 Uiso 1 1 calc R U . . .
H3B H 0.919333 -0.128067 0.492943 0.107 Uiso 1 1 calc R U . . .
H3C H 0.872726 -0.170458 0.422527 0.107 Uiso 1 1 calc R U . . .
H3 H 0.7638(17) 0.6006(17) 0.6844(13) 0.037(7) Uiso 1 1 d . . . . .
H4 H 0.3477(18) 0.1663(18) 0.2742(13) 0.043(7) Uiso 1 1 d . . . . .
Cl4 Cl 0.1324(3) 0.1128(3) -0.2595(3) 0.0795(12) Uani 0.2 1 d D . P C 2
S4 S 0.54813(3) 0.07399(3) 0.42087(3) 0.03020(12) Uani 1 1 d . . . . .
O4 O 0.44728(15) 0.13711(15) -0.04666(10) 0.0709(6) Uani 1 1 d . . . . .
N4 N 0.36941(12) 0.21353(12) 0.25761(9) 0.0333(4) Uani 1 1 d . . . . .
C4 C 0.78039(15) -0.13700(14) 0.49382(14) 0.0425(5) Uani 1 1 d . . . . .
Cl5 Cl 0.2550(4) 0.0791(3) -0.1601(3) 0.0934(15) Uani 0.2 1 d D U P C 2
O5 O 0.90078(9) 0.33434(10) 0.38949(7) 0.0365(3) Uani 1 1 d . . . . .
N5 N 0.2908(7) 0.4008(6) -0.0640(4) 0.087(2) Uani 0.65 1 d D . P D 1
C5 C 0.76373(13) -0.05355(13) 0.46444(11) 0.0328(4) Uani 1 1 d . . . . .
Cl6 Cl 0.3136(5) 0.1533(4) -0.2820(5) 0.127(3) Uani 0.2 1 d D . P C 2
O6 O 1.05077(11) 0.46615(11) 0.30564(9) 0.0457(4) Uani 1 1 d . . . . .
N6 N 0.1420(18) 0.2825(18) -0.1208(13) 0.209(13) Uani 0.35 1 d D . P E 2
C6 C 0.83386(13) 0.00459(14) 0.45040(11) 0.0349(5) Uani 1 1 d . . . . .
H6 H 0.893849 -0.010182 0.455378 0.042 Uiso 1 1 calc R U . . .
O7 O 0.82862(11) 0.24594(11) 0.21055(8) 0.0439(4) Uani 1 1 d . . . . .
C7 C 0.81894(13) 0.08295(14) 0.42947(11) 0.0336(4) Uani 1 1 d . . . . .
O8 O 0.83559(18) 0.34510(14) -0.04571(9) 0.0741(7) Uani 1 1 d . . . . .
C8 C 0.73116(13) 0.10583(12) 0.42085(10) 0.0278(4) Uani 1 1 d . . . . .
O9 O 0.70615(10) 0.43153(9) 0.55265(7) 0.0335(3) Uani 1 1 d . . . . .
C9 C 0.66027(12) 0.04862(12) 0.43483(10) 0.0278(4) Uani 1 1 d . . . . .
O10 O 0.69185(19) 0.42450(13) 0.69056(9) 0.0766(7) Uani 1 1 d . . . . .
C10 C 0.67670(13) -0.02891(13) 0.45643(11) 0.0314(4) Uani 1 1 d . . . . .
H10 H 0.627447 -0.066386 0.466058 0.038 Uiso 1 1 calc R U . . .
O11 O 0.82647(11) 0.70862(10) 0.69648(8) 0.0426(4) Uani 1 1 d . . . . .
C11 C 0.72416(15) 0.20921(14) 0.33741(11) 0.0366(5) Uani 1 1 d . . . . .
H11A H 0.788647 0.209832 0.327846 0.044 Uiso 1 1 calc R U . . .
H11B H 0.705756 0.266523 0.334395 0.044 Uiso 1 1 calc R U . . .
O12 O 0.94776(12) 0.72636(14) 0.96084(8) 0.0564(5) Uani 1 1 d . . . . .
C12 C 0.67066(15) 0.15104(14) 0.28412(10) 0.0354(5) Uani 1 1 d . . . . .
O13 O 0.52494(9) 0.25534(8) 0.39844(7) 0.0299(3) Uani 1 1 d . . . . .
C13 C 0.56289(14) 0.14730(14) 0.18565(11) 0.0343(4) Uani 1 1 d . . . . .
O14 O 0.47129(15) 0.32520(13) 0.28218(11) 0.0691(6) Uani 1 1 d . . . F 1
C14 C 0.52663(15) 0.06548(15) 0.19021(13) 0.0407(5) Uani 1 1 d . . . . .
H14 H 0.534596 0.038937 0.231603 0.049 Uiso 1 1 calc R U . . .
O15 O 0.27661(12) 0.06837(10) 0.24444(8) 0.0442(4) Uani 1 1 d . . . . .
C15 C 0.47910(17) 0.02309(17) 0.13442(14) 0.0487(6) Uani 1 1 d . . . . .
H15 H 0.454971 -0.032671 0.137663 0.058 Uiso 1 1 calc R U . . .
O16 O 0.17546(14) 0.11411(12) -0.01622(8) 0.0538(5) Uani 1 1 d . . . . .
C16 C 0.46649(16) 0.06091(17) 0.07437(14) 0.0495(6) Uani 1 1 d . . . . .
H16 H 0.434751 0.030754 0.036177 0.059 Uiso 1 1 calc R U . . .
C17 C 0.49964(15) 0.14241(16) 0.06917(12) 0.0425(5) Uani 1 1 d . . . . .
C18 C 0.54814(14) 0.18805(14) 0.12527(11) 0.0357(5) Uani 1 1 d . . . . .
C19 C 0.58435(15) 0.27481(15) 0.11826(11) 0.0392(5) Uani 1 1 d . . . . .
C20 C 0.57019(16) 0.31161(17) 0.05128(12) 0.0458(6) Uani 1 1 d . . . . .
C21 C 0.52347(17) 0.2652(2) -0.00458(12) 0.0519(7) Uani 1 1 d . . . . .
C22 C 0.48676(18) 0.17888(19) 0.00184(13) 0.0522(7) Uani 1 1 d . . . . .
C23 C 0.5116(2) 0.3023(3) -0.06615(15) 0.0709(10) Uani 1 1 d . . . . .
H23 H 0.480278 0.271483 -0.104201 0.085 Uiso 1 1 calc R U . . .
C24 C 0.5450(2) 0.3829(3) -0.07218(18) 0.0836(12) Uani 1 1 d . . . . .
H24 H 0.536777 0.407622 -0.114424 0.100 Uiso 1 1 calc R U . . .
C25 C 0.5904(2) 0.4285(3) -0.01718(19) 0.0772(11) Uani 1 1 d . . . . .
H25 H 0.613077 0.484360 -0.021791 0.093 Uiso 1 1 calc R U . . .
C26 C 0.60318(19) 0.3932(2) 0.04477(15) 0.0564(7) Uani 1 1 d . . . . .
H26 H 0.634353 0.424839 0.082500 0.068 Uiso 1 1 calc R U . . .
C27 C 0.9406(3) 0.1773(3) 0.68353(18) 0.0964(14) Uani 1 1 d . . . . .
H27A H 0.984293 0.152017 0.654158 0.145 Uiso 1 1 calc R U . . .
H27B H 0.880784 0.149588 0.672067 0.145 Uiso 1 1 calc R U . . .
H27C H 0.957135 0.170927 0.731773 0.145 Uiso 1 1 calc R U . . .
C28 C 1.0338(3) 0.3142(3) 0.68945(16) 0.0812(11) Uani 1 1 d . . . . .
H28A H 1.050792 0.307509 0.737558 0.122 Uiso 1 1 calc R U . . .
H28B H 1.033335 0.373713 0.682353 0.122 Uiso 1 1 calc R U . . .
H28C H 1.077246 0.289198 0.659698 0.122 Uiso 1 1 calc R U . . .
C29 C 0.8731(4) 0.3120(3) 0.71934(19) 0.1080(17) Uani 1 1 d . . . . .
H29A H 0.890433 0.305319 0.767372 0.162 Uiso 1 1 calc R U . . .
H29B H 0.812618 0.285214 0.708632 0.162 Uiso 1 1 calc R U . . .
H29C H 0.873715 0.371515 0.712014 0.162 Uiso 1 1 calc R U . . .
C30 C 0.9402(2) 0.2708(2) 0.67187(14) 0.0685(9) Uani 1 1 d . . . . .
C31 C 0.91654(15) 0.28403(17) 0.59675(12) 0.0437(5) Uani 1 1 d . . . . .
C32 C 0.91341(14) 0.21996(16) 0.54521(12) 0.0414(5) Uani 1 1 d . . . . .
H32 H 0.916812 0.164308 0.557451 0.050 Uiso 1 1 calc R U . . .
C33 C 0.90540(13) 0.23484(15) 0.47582(12) 0.0375(5) Uani 1 1 d . . . . .
C34 C 0.89905(13) 0.31597(15) 0.45760(11) 0.0359(5) Uani 1 1 d . . . . .
C35 C 0.89433(13) 0.38016(14) 0.50940(11) 0.0362(5) Uani 1 1 d . . . . .
C36 C 0.90402(14) 0.36404(16) 0.57766(11) 0.0395(5) Uani 1 1 d . . . . .
H36 H 0.902114 0.408348 0.612225 0.047 Uiso 1 1 calc R U . . .
C37 C 0.99079(14) 0.36337(16) 0.37465(11) 0.0389(5) Uani 1 1 d . . . . .
H37A H 1.027690 0.315132 0.369676 0.047 Uiso 1 1 calc R U . . .
H37B H 1.017147 0.401240 0.413624 0.047 Uiso 1 1 calc R U . . .
C38 C 0.99356(14) 0.40873(14) 0.30996(11) 0.0363(5) Uani 1 1 d . . . . .
C39 C 0.92697(14) 0.40398(15) 0.19143(11) 0.0363(5) Uani 1 1 d . . . . .
C40 C 0.96771(16) 0.48111(15) 0.17559(13) 0.0423(5) Uani 1 1 d . . . . .
H40 H 0.999187 0.517020 0.210707 0.051 Uiso 1 1 calc R U . . .
C41 C 0.96236(18) 0.50516(17) 0.10936(13) 0.0473(6) Uani 1 1 d . . . . .
H41 H 0.989888 0.557743 0.099406 0.057 Uiso 1 1 calc R U . . .
C42 C 0.91757(18) 0.45387(17) 0.05739(13) 0.0480(6) Uani 1 1 d . . . . .
H42 H 0.914932 0.470909 0.011889 0.058 Uiso 1 1 calc R U . . .
C43 C 0.87660(16) 0.37779(16) 0.07156(12) 0.0428(5) Uani 1 1 d . . . . .
C44 C 0.87941(14) 0.35119(15) 0.13886(11) 0.0372(5) Uani 1 1 d . . . . .
C45 C 0.83359(14) 0.26943(15) 0.15251(11) 0.0373(5) Uani 1 1 d . . . . .
C46 C 0.79141(14) 0.21465(16) 0.09331(11) 0.0401(5) Uani 1 1 d . . . . .
C47 C 0.78768(16) 0.24193(17) 0.02690(12) 0.0449(6) Uani 1 1 d . . . . .
C48 C 0.83250(19) 0.32336(18) 0.01264(12) 0.0497(6) Uani 1 1 d . . . . .
C49 C 0.74284(18) 0.19101(19) -0.02638(13) 0.0517(7) Uani 1 1 d . . . . .
H49 H 0.738492 0.209982 -0.071183 0.062 Uiso 1 1 calc R U . . .
C50 C 0.70490(17) 0.1134(2) -0.01418(13) 0.0537(7) Uani 1 1 d . . . . .
H50 H 0.674000 0.079177 -0.050613 0.064 Uiso 1 1 calc R U . . .
C51 C 0.71135(16) 0.08453(19) 0.05096(13) 0.0501(6) Uani 1 1 d . . . . .
H51 H 0.686732 0.030084 0.058668 0.060 Uiso 1 1 calc R U . . .
C52 C 0.75385(14) 0.13549(17) 0.10466(12) 0.0428(5) Uani 1 1 d . . . . .
H52 H 0.757337 0.116254 0.149417 0.051 Uiso 1 1 calc R U . . .
C53 C 0.73428(16) 0.49805(17) 0.23048(11) 0.0443(5) Uani 1 1 d . . . . .
H53A H 0.794692 0.517296 0.249110 0.066 Uiso 1 1 calc R U . . .
H53B H 0.724795 0.519259 0.185251 0.066 Uiso 1 1 calc R U . . .
H53C H 0.727851 0.436930 0.226045 0.066 Uiso 1 1 calc R U . . .
C54 C 0.68042(19) 0.62556(16) 0.29104(13) 0.0487(6) Uani 1 1 d . . . . .
H54A H 0.636004 0.646363 0.322093 0.073 Uiso 1 1 calc R U . . .
H54B H 0.674460 0.650702 0.247095 0.073 Uiso 1 1 calc R U . . .
H54C H 0.740843 0.640407 0.311593 0.073 Uiso 1 1 calc R U . . .
C55 C 0.57079(15) 0.50904(16) 0.24478(12) 0.0408(5) Uani 1 1 d . . . . .
H55A H 0.558634 0.448311 0.238373 0.061 Uiso 1 1 calc R U . . .
H55B H 0.567938 0.532734 0.200045 0.061 Uiso 1 1 calc R U . . .
H55C H 0.525890 0.532455 0.274039 0.061 Uiso 1 1 calc R U . . .
C56 C 0.66468(15) 0.53038(14) 0.27905(11) 0.0352(5) Uani 1 1 d . . . . .
C57 C 0.67447(14) 0.49349(13) 0.34870(10) 0.0307(4) Uani 1 1 d . . . . .
C58 C 0.60216(13) 0.45960(12) 0.38303(10) 0.0297(4) Uani 1 1 d . . . . .
H58 H 0.544458 0.452414 0.360354 0.036 Uiso 1 1 calc R U . . .
C59 C 0.61250(14) 0.43600(12) 0.44991(10) 0.0296(4) Uani 1 1 d . . . . .
C60 C 0.69672(14) 0.44569(12) 0.48412(10) 0.0296(4) Uani 1 1 d . . . . .
C61 C 0.77148(14) 0.47293(13) 0.44802(11) 0.0328(4) Uani 1 1 d . . . . .
C62 C 0.75963(14) 0.49668(13) 0.38173(11) 0.0336(4) Uani 1 1 d . . . . .
H62 H 0.810615 0.515632 0.358047 0.040 Uiso 1 1 calc R U . . .
C63 C 0.69831(18) 0.50731(14) 0.59372(11) 0.0426(5) Uani 1 1 d . . . . .
H63A H 0.638279 0.527374 0.585397 0.051 Uiso 1 1 calc R U . . .
H63B H 0.744068 0.550769 0.581491 0.051 Uiso 1 1 calc R U . . .
C64 C 0.71171(17) 0.49091(15) 0.66853(12) 0.0426(5) Uani 1 1 d . . . . .
C65 C 0.77650(15) 0.56825(15) 0.77596(11) 0.0375(5) Uani 1 1 d . . . . .
C66 C 0.75449(18) 0.50644(17) 0.82011(12) 0.0453(6) Uani 1 1 d . . . . .
H66 H 0.718094 0.457710 0.803450 0.054 Uiso 1 1 calc R U . . .
C67 C 0.78555(18) 0.51581(18) 0.88837(12) 0.0490(6) Uani 1 1 d . . . . .
H67 H 0.769701 0.473598 0.918181 0.059 Uiso 1 1 calc R U . . .
C68 C 0.83920(17) 0.58580(17) 0.91332(11) 0.0462(6) Uani 1 1 d . . . . .
H68 H 0.860270 0.591388 0.960050 0.055 Uiso 1 1 calc R U . . .
C69 C 0.86232(15) 0.64764(16) 0.87064(11) 0.0414(5) Uani 1 1 d . . . . .
C70 C 0.83086(15) 0.64105(15) 0.80089(11) 0.0371(5) Uani 1 1 d . . . . .
C71 C 0.85498(15) 0.70867(15) 0.75682(11) 0.0382(5) Uani 1 1 d . . . . .
C72 C 0.91698(15) 0.78050(15) 0.78556(12) 0.0409(5) Uani 1 1 d . . . . .
C73 C 0.94904(15) 0.78586(17) 0.85440(12) 0.0445(6) Uani 1 1 d . . . . .
C74 C 0.92189(15) 0.72093(17) 0.90025(11) 0.0447(6) Uani 1 1 d . . . . .
C75 C 1.00687(17) 0.85438(19) 0.87910(14) 0.0525(7) Uani 1 1 d . . . . .
H75 H 1.028780 0.858842 0.925614 0.063 Uiso 1 1 calc R U . . .
C76 C 1.03248(19) 0.9156(2) 0.83675(16) 0.0608(8) Uani 1 1 d . . . . .
H76 H 1.071677 0.962079 0.854304 0.073 Uiso 1 1 calc R U . . .
C77 C 1.0014(2) 0.90991(19) 0.76838(16) 0.0606(7) Uani 1 1 d . . . . .
H77 H 1.019942 0.951862 0.739067 0.073 Uiso 1 1 calc R U . . .
C78 C 0.94315(18) 0.84233(17) 0.74345(14) 0.0501(6) Uani 1 1 d . . . . .
H78 H 0.921039 0.838563 0.696996 0.060 Uiso 1 1 calc R U . . .
C79 C 0.5759(6) 0.2581(5) 0.7326(5) 0.0468(17) Uani 0.642(8) 1 d . . P G 1
H79A H 0.580409 0.238097 0.778696 0.070 Uiso 0.642(8) 1 calc R U P G 1
H79B H 0.523123 0.289970 0.728530 0.070 Uiso 0.642(8) 1 calc R U P G 1
H79C H 0.629966 0.293964 0.724949 0.070 Uiso 0.642(8) 1 calc R U P G 1
C80 C 0.4742(3) 0.1369(3) 0.6981(2) 0.0513(13) Uani 0.642(8) 1 d . . P G 1
H80A H 0.477204 0.121801 0.745733 0.077 Uiso 0.642(8) 1 calc R U P G 1
H80B H 0.463818 0.086209 0.667104 0.077 Uiso 0.642(8) 1 calc R U P G 1
H80C H 0.424902 0.172573 0.691649 0.077 Uiso 0.642(8) 1 calc R U P G 1
C81 C 0.6402(3) 0.1291(3) 0.6938(2) 0.0579(16) Uani 0.642(8) 1 d . . P G 1
H81A H 0.697900 0.155411 0.681445 0.087 Uiso 0.642(8) 1 calc R U P G 1
H81B H 0.626573 0.076436 0.665789 0.087 Uiso 0.642(8) 1 calc R U P G 1
H81C H 0.643227 0.118147 0.742512 0.087 Uiso 0.642(8) 1 calc R U P G 1
C82 C 0.56747(17) 0.18660(15) 0.68124(12) 0.0424(5) Uani 1 1 d . . . . .
C83 C 0.55726(13) 0.20708(13) 0.60613(11) 0.0312(4) Uani 1 1 d . . . . .
C84 C 0.54830(13) 0.28751(13) 0.58659(11) 0.0310(4) Uani 1 1 d . . . . .
H84 H 0.550118 0.332595 0.620846 0.037 Uiso 1 1 calc R U . . .
C85 C 0.53673(13) 0.30304(12) 0.51776(11) 0.0290(4) Uani 1 1 d . . . . .
C86 C 0.53490(12) 0.23831(12) 0.46641(10) 0.0285(4) Uani 1 1 d . . . . .
C87 C 0.54613(12) 0.15812(12) 0.48507(11) 0.0284(4) Uani 1 1 d . . . . .
C88 C 0.55623(12) 0.14320(12) 0.55375(11) 0.0302(4) Uani 1 1 d . . . . .
H88 H 0.562659 0.087816 0.565604 0.036 Uiso 1 1 calc R U . . .
C89 C 0.43505(14) 0.23590(14) 0.37184(11) 0.0362(5) Uani 1 1 d . . . . .
H89A H 0.392996 0.264778 0.401288 0.043 Uiso 1 1 calc R U . . .
H89B H 0.419158 0.175071 0.371018 0.043 Uiso 1 1 calc R U . . .
C90 C 0.42838(15) 0.26415(14) 0.29989(12) 0.0399(5) Uani 1 1 d . . . . .
C91 C 0.34301(14) 0.22288(14) 0.18955(11) 0.0341(4) Uani 1 1 d . . . . .
C92 C 0.37051(14) 0.29489(14) 0.15658(12) 0.0365(5) Uani 1 1 d . . . . .
H92 H 0.406994 0.339015 0.181048 0.044 Uiso 1 1 calc R U . . .
C93 C 0.34446(15) 0.30130(15) 0.08879(12) 0.0405(5) Uani 1 1 d . . . . .
H93 H 0.363996 0.349684 0.066795 0.049 Uiso 1 1 calc R U . . .
C94 C 0.29038(15) 0.23845(15) 0.05237(11) 0.0391(5) Uani 1 1 d . . . . .
H94 H 0.273917 0.243400 0.005492 0.047 Uiso 1 1 calc R U . . .
C95 C 0.26024(14) 0.16835(14) 0.08419(11) 0.0356(5) Uani 1 1 d . . . . .
C96 C 0.28642(14) 0.15856(14) 0.15324(11) 0.0336(4) Uani 1 1 d . . . . .
C97 C 0.25434(15) 0.08164(14) 0.18528(11) 0.0363(5) Uani 1 1 d . . . . .
C98 C 0.19213(15) 0.01881(15) 0.14416(11) 0.0378(5) Uani 1 1 d . . . . .
C99 C 0.16329(15) 0.03058(15) 0.07701(11) 0.0381(5) Uani 1 1 d . . . . .
C100 C 0.19787(15) 0.10488(15) 0.04316(11) 0.0386(5) Uani 1 1 d . . . . .
C101 C 0.10104(16) -0.02765(16) 0.04154(12) 0.0436(5) Uani 1 1 d . . . . .
H101 H 0.080831 -0.018830 -0.003845 0.052 Uiso 1 1 calc R U . . .
C102 C 0.06869(18) -0.09768(18) 0.07171(13) 0.0509(6) Uani 1 1 d . . . . .
H102 H 0.025602 -0.136705 0.047667 0.061 Uiso 1 1 calc R U . . .
C103 C 0.0998(2) -0.11083(18) 0.13796(13) 0.0553(7) Uani 1 1 d . . . . .
H103 H 0.078943 -0.159954 0.158438 0.066 Uiso 1 1 calc R U . . .
C104 C 0.16039(18) -0.05338(17) 0.17415(12) 0.0481(6) Uani 1 1 d . . . . .
H104 H 0.180585 -0.062831 0.219404 0.058 Uiso 1 1 calc R U . . .
C105 C 0.2414(4) 0.0927(4) -0.2334(3) 0.046(2) Uani 0.38 1 d D U P A 1
H105 H 0.249278 0.037600 -0.258349 0.055 Uiso 0.63 1 calc R U P A 1
C106 C 0.2426(5) 0.0795(7) -0.2491(5) 0.043(4) Uani 0.2 1 d D U P C 2
H106 H 0.247333 0.022809 -0.272336 0.052 Uiso 0.2 1 calc R U P C 2
C108 C 0.1597(6) 0.2972(5) -0.1119(4) 0.100(4) Uani 0.65 1 d D . P D 1
H10A H 0.173407 0.240409 -0.103102 0.150 Uiso 0.65 1 calc R U P D 1
H10B H 0.149756 0.300977 -0.161390 0.150 Uiso 0.65 1 calc R U P D 1
H10C H 0.105599 0.310877 -0.088317 0.150 Uiso 0.65 1 calc R U P D 1
C109 C 0.2354(4) 0.3564(4) -0.0862(2) 0.0527(13) Uani 0.65 1 d D . P D 1
C110 C 0.271(2) 0.384(2) -0.0719(18) 0.116(10) Uani 0.35 1 d D U P E 2
H11C H 0.325443 0.373312 -0.095696 0.174 Uiso 0.35 1 calc R U P E 2
H11D H 0.281206 0.380080 -0.022507 0.174 Uiso 0.35 1 calc R U P E 2
H11E H 0.254288 0.440519 -0.080029 0.174 Uiso 0.35 1 calc R U P E 2
C111 C 0.1988(16) 0.3239(16) -0.0976(15) 0.129(9) Uani 0.35 1 d D U P E 2
Cl3A Cl 0.1676(3) 0.0180(3) -0.2441(2) 0.1000(13) Uani 0.25 1 d D . P H 3
C79A C 0.5454(14) 0.2647(14) 0.7292(10) 0.078(6) Uani 0.358(8) 1 d . . P G 2
H79D H 0.482562 0.275672 0.721033 0.118 Uiso 0.358(8) 1 calc R U P G 2
H79E H 0.584397 0.313526 0.719095 0.118 Uiso 0.358(8) 1 calc R U P G 2
H79F H 0.555569 0.253346 0.777393 0.118 Uiso 0.358(8) 1 calc R U P G 2
C80A C 0.5382(11) 0.1042(6) 0.6950(4) 0.078(5) Uani 0.358(8) 1 d . . P G 2
H80D H 0.473314 0.094760 0.685231 0.117 Uiso 0.358(8) 1 calc R U P G 2
H80E H 0.551775 0.096201 0.743456 0.117 Uiso 0.358(8) 1 calc R U P G 2
H80F H 0.569108 0.064548 0.665977 0.117 Uiso 0.358(8) 1 calc R U P G 2
C81A C 0.6810(6) 0.1956(7) 0.6885(5) 0.069(3) Uani 0.358(8) 1 d . . P G 2
H81D H 0.700678 0.187313 0.735729 0.103 Uiso 0.358(8) 1 calc R U P G 2
H81E H 0.703470 0.251313 0.676852 0.103 Uiso 0.358(8) 1 calc R U P G 2
H81F H 0.704581 0.153371 0.656997 0.103 Uiso 0.358(8) 1 calc R U P G 2
C107 C 0.2206(14) 0.1167(7) -0.2165(11) 0.105(7) Uiso 0.25 1 d D . P H 3


_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
Cl1 C105 1.723(6) . ?
S1 C7 1.779(2) . ?
S1 C33 1.781(2) . ?
O1 C8 1.372(2) . ?
O1 C11 1.435(2) . ?
N1 C12 1.366(3) . ?
N1 C13 1.405(3) . ?
N1 H1 0.86(3) . ?
C1 C4 1.542(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cl2 C105 1.733(6) . ?
S2 C61 1.780(2) . ?
S2 C35 1.781(2) . ?
O2 C12 1.217(3) . ?
N2 C38 1.368(3) . ?
N2 C39 1.400(3) . ?
N2 H2 0.81(3) . ?
C2 C4 1.533(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Cl3 C105 1.804(7) . ?
S3 C59 1.781(2) . ?
S3 C85 1.782(2) . ?
O3 C19 1.226(3) . ?
N3 C64 1.360(3) . ?
N3 C65 1.397(3) . ?
N3 H3 0.84(3) . ?
C3 C4 1.531(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Cl4 C106 1.784(7) . ?
S4 C9 1.7740(19) . ?
S4 C87 1.783(2) . ?
O4 C22 1.226(3) . ?
N4 C90 1.364(3) . ?
N4 C91 1.395(3) . ?
N4 H4 0.89(3) . ?
C4 C5 1.535(3) . ?
Cl5 C106 1.742(8) . ?
O5 C34 1.386(3) . ?
O5 C37 1.439(2) . ?
N5 C109 1.106(8) . ?
C5 C10 1.398(3) . ?
C5 C6 1.401(3) . ?
Cl6 C106 1.711(8) . ?
O6 C38 1.221(3) . ?
N6 C111 1.101(8) . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
O7 C45 1.225(3) . ?
C7 C8 1.399(3) . ?
O8 C48 1.219(3) . ?
C8 C9 1.400(3) . ?
O9 C60 1.379(2) . ?
O9 C63 1.428(3) . ?
C9 C10 1.385(3) . ?
O10 C64 1.204(3) . ?
C10 H10 0.9500 . ?
O11 C71 1.238(3) . ?
C11 C12 1.510(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C74 1.226(3) . ?
O13 C86 1.381(2) . ?
O13 C89 1.426(2) . ?
C13 C14 1.397(3) . ?
C13 C18 1.410(3) . ?
O14 C90 1.213(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
O15 C97 1.229(3) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
O16 C100 1.218(3) . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(3) . ?
C17 C22 1.492(4) . ?
C18 C19 1.478(3) . ?
C19 C20 1.491(3) . ?
C20 C26 1.386(4) . ?
C20 C21 1.407(4) . ?
C21 C23 1.393(4) . ?
C21 C22 1.473(4) . ?
C23 C24 1.371(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.541(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.531(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.550(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.531(3) . ?
C31 C32 1.386(4) . ?
C31 C36 1.393(4) . ?
C32 C33 1.397(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(3) . ?
C34 C35 1.402(3) . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.506(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 C40 1.403(3) . ?
C39 C44 1.417(3) . ?
C40 C41 1.379(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.413(3) . ?
C43 C48 1.495(4) . ?
C44 C45 1.485(3) . ?
C45 C46 1.491(3) . ?
C46 C52 1.391(4) . ?
C46 C47 1.401(3) . ?
C47 C49 1.394(4) . ?
C47 C48 1.478(4) . ?
C49 C50 1.374(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C56 1.533(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.534(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.536(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.531(3) . ?
C57 C58 1.393(3) . ?
C57 C62 1.402(3) . ?
C58 C59 1.394(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(3) . ?
C60 C61 1.405(3) . ?
C61 C62 1.386(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.513(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C65 C66 1.394(4) . ?
C65 C70 1.419(3) . ?
C66 C67 1.389(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.418(3) . ?
C69 C74 1.491(4) . ?
C70 C71 1.470(3) . ?
C71 C72 1.488(3) . ?
C72 C78 1.382(4) . ?
C72 C73 1.405(3) . ?
C73 C75 1.394(4) . ?
C73 C74 1.471(4) . ?
C75 C76 1.375(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.392(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.388(4) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C82 1.467(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C82 1.613(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.508(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C80A 1.415(9) . ?
C82 C83 1.532(3) . ?
C82 C79A 1.58(2) . ?
C82 C81A 1.694(9) . ?
C83 C84 1.393(3) . ?
C83 C88 1.397(3) . ?
C84 C85 1.393(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.392(3) . ?
C86 C87 1.390(3) . ?
C87 C88 1.385(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.511(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C91 C92 1.410(3) . ?
C91 C96 1.416(3) . ?
C92 C93 1.380(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.382(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.383(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.414(3) . ?
C95 C100 1.495(3) . ?
C96 C97 1.485(3) . ?
C97 C98 1.488(3) . ?
C98 C99 1.396(3) . ?
C98 C104 1.400(3) . ?
C99 C101 1.396(3) . ?
C99 C100 1.479(3) . ?
C101 C102 1.375(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.395(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.380(3) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 H105 1.0000 . ?
C106 H106 1.0000 . ?
C108 C109 1.471(8) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C110 C111 1.442(8) . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
Cl3A C107 1.761(4) . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 C33 101.36(10) . . ?
C8 O1 C11 119.17(16) . . ?
C12 N1 C13 124.80(19) . . ?
C12 N1 H1 115.5(18) . . ?
C13 N1 H1 116.9(18) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C61 S2 C35 101.22(10) . . ?
C38 N2 C39 127.2(2) . . ?
C38 N2 H2 116(2) . . ?
C39 N2 H2 116(2) . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C59 S3 C85 103.18(9) . . ?
C64 N3 C65 128.6(2) . . ?
C64 N3 H3 115.2(18) . . ?
C65 N3 H3 114.8(18) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 S4 C87 99.36(9) . . ?
C90 N4 C91 128.4(2) . . ?
C90 N4 H4 116.4(17) . . ?
C91 N4 H4 115.1(17) . . ?
C3 C4 C2 107.8(2) . . ?
C3 C4 C5 111.5(2) . . ?
C2 C4 C5 111.68(18) . . ?
C3 C4 C1 109.7(2) . . ?
C2 C4 C1 108.5(2) . . ?
C5 C4 C1 107.6(2) . . ?
C34 O5 C37 109.05(15) . . ?
C10 C5 C6 116.66(19) . . ?
C10 C5 C4 120.68(19) . . ?
C6 C5 C4 122.41(18) . . ?
C7 C6 C5 122.43(19) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 119.91(19) . . ?
C6 C7 S1 119.11(16) . . ?
C8 C7 S1 120.95(17) . . ?
O1 C8 C7 123.33(18) . . ?
O1 C8 C9 117.96(17) . . ?
C7 C8 C9 118.44(19) . . ?
C60 O9 C63 109.60(16) . . ?
C10 C9 C8 120.71(18) . . ?
C10 C9 S4 119.71(15) . . ?
C8 C9 S4 119.51(15) . . ?
C9 C10 C5 121.84(19) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
O1 C11 C12 111.54(17) . . ?
O1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
O1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O2 C12 N1 123.8(2) . . ?
O2 C12 C11 120.8(2) . . ?
N1 C12 C11 115.31(19) . . ?
C86 O13 C89 111.97(15) . . ?
C14 C13 N1 119.1(2) . . ?
C14 C13 C18 120.2(2) . . ?
N1 C13 C18 120.8(2) . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 C22 117.9(2) . . ?
C18 C17 C22 121.4(2) . . ?
C13 C18 C17 118.1(2) . . ?
C13 C18 C19 122.1(2) . . ?
C17 C18 C19 119.7(2) . . ?
O3 C19 C18 122.2(2) . . ?
O3 C19 C20 119.1(2) . . ?
C18 C19 C20 118.7(2) . . ?
C26 C20 C21 120.0(2) . . ?
C26 C20 C19 118.9(2) . . ?
C21 C20 C19 121.1(2) . . ?
C23 C21 C20 119.1(3) . . ?
C23 C21 C22 120.2(3) . . ?
C20 C21 C22 120.7(2) . . ?
O4 C22 C21 121.5(3) . . ?
O4 C22 C17 120.2(3) . . ?
C21 C22 C17 118.3(2) . . ?
C24 C23 C21 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C21 C23 H23 119.8 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C20 C26 C25 119.6(3) . . ?
C20 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C28 107.4(2) . . ?
C31 C30 C27 111.4(3) . . ?
C28 C30 C27 109.6(3) . . ?
C31 C30 C29 110.2(3) . . ?
C28 C30 C29 108.3(3) . . ?
C27 C30 C29 110.0(3) . . ?
C32 C31 C36 117.8(2) . . ?
C32 C31 C30 122.4(2) . . ?
C36 C31 C30 119.7(2) . . ?
C31 C32 C33 121.9(2) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 119.3(2) . . ?
C34 C33 S1 120.40(17) . . ?
C32 C33 S1 120.09(19) . . ?
O5 C34 C33 120.9(2) . . ?
O5 C34 C35 119.9(2) . . ?
C33 C34 C35 119.1(2) . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 S2 119.30(18) . . ?
C34 C35 S2 120.43(17) . . ?
C35 C36 C31 121.3(2) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
O5 C37 C38 112.04(17) . . ?
O5 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
O5 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
O6 C38 N2 124.7(2) . . ?
O6 C38 C37 119.3(2) . . ?
N2 C38 C37 115.90(19) . . ?
N2 C39 C40 121.0(2) . . ?
N2 C39 C44 119.6(2) . . ?
C40 C39 C44 119.4(2) . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.9(2) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C43 119.9(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 121.1(2) . . ?
C42 C43 C48 117.5(2) . . ?
C44 C43 C48 121.4(2) . . ?
C43 C44 C39 118.3(2) . . ?
C43 C44 C45 119.7(2) . . ?
C39 C44 C45 122.0(2) . . ?
O7 C45 C44 122.3(2) . . ?
O7 C45 C46 119.1(2) . . ?
C44 C45 C46 118.5(2) . . ?
C52 C46 C47 119.5(2) . . ?
C52 C46 C45 119.2(2) . . ?
C47 C46 C45 121.3(2) . . ?
C49 C47 C46 119.7(3) . . ?
C49 C47 C48 119.8(2) . . ?
C46 C47 C48 120.5(2) . . ?
O8 C48 C47 121.2(3) . . ?
O8 C48 C43 120.5(3) . . ?
C47 C48 C43 118.2(2) . . ?
C50 C49 C47 120.1(3) . . ?
C50 C49 H49 119.9 . . ?
C47 C49 H49 119.9 . . ?
C49 C50 C51 120.6(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C46 120.3(2) . . ?
C51 C52 H52 119.9 . . ?
C46 C52 H52 119.9 . . ?
C56 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C56 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 H54A 109.5 . . ?
C56 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C56 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C53 110.33(18) . . ?
C57 C56 C54 107.90(18) . . ?
C53 C56 C54 109.3(2) . . ?
C57 C56 C55 112.23(18) . . ?
C53 C56 C55 108.65(18) . . ?
C54 C56 C55 108.35(19) . . ?
C58 C57 C62 117.44(19) . . ?
C58 C57 C56 123.40(18) . . ?
C62 C57 C56 119.10(18) . . ?
C57 C58 C59 121.51(19) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C60 120.22(18) . . ?
C58 C59 S3 119.64(15) . . ?
C60 C59 S3 119.72(15) . . ?
O9 C60 C59 120.74(18) . . ?
O9 C60 C61 120.47(18) . . ?
C59 C60 C61 118.76(18) . . ?
C62 C61 C60 119.87(19) . . ?
C62 C61 S2 118.95(16) . . ?
C60 C61 S2 121.05(16) . . ?
C61 C62 C57 121.78(19) . . ?
C61 C62 H62 119.1 . . ?
C57 C62 H62 119.1 . . ?
O9 C63 C64 108.67(19) . . ?
O9 C63 H63A 110.0 . . ?
C64 C63 H63A 110.0 . . ?
O9 C63 H63B 110.0 . . ?
C64 C63 H63B 110.0 . . ?
H63A C63 H63B 108.3 . . ?
O10 C64 N3 125.1(2) . . ?
O10 C64 C63 123.3(2) . . ?
N3 C64 C63 111.6(2) . . ?
C66 C65 N3 121.7(2) . . ?
C66 C65 C70 119.8(2) . . ?
N3 C65 C70 118.4(2) . . ?
C67 C66 C65 120.3(3) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C68 C67 C66 120.7(3) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C69 C68 C67 120.2(2) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 120.9(2) . . ?
C68 C69 C74 117.7(2) . . ?
C70 C69 C74 121.4(2) . . ?
C69 C70 C65 118.1(2) . . ?
C69 C70 C71 119.8(2) . . ?
C65 C70 C71 122.07(19) . . ?
O11 C71 C70 123.1(2) . . ?
O11 C71 C72 118.1(2) . . ?
C70 C71 C72 118.81(19) . . ?
C78 C72 C73 120.0(2) . . ?
C78 C72 C71 119.1(2) . . ?
C73 C72 C71 120.9(2) . . ?
C75 C73 C72 118.9(3) . . ?
C75 C73 C74 120.1(2) . . ?
C72 C73 C74 121.0(2) . . ?
O12 C74 C73 121.3(2) . . ?
O12 C74 C69 120.8(3) . . ?
C73 C74 C69 117.91(19) . . ?
C76 C75 C73 120.6(2) . . ?
C76 C75 H75 119.7 . . ?
C73 C75 H75 119.7 . . ?
C75 C76 C77 120.5(3) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
C78 C77 C76 119.3(3) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C72 C78 C77 120.6(3) . . ?
C72 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C82 C79 H79A 109.5 . . ?
C82 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C82 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 C80 H80A 109.5 . . ?
C82 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C82 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 C81 110.4(4) . . ?
C80A C82 C83 115.8(4) . . ?
C79 C82 C83 116.1(4) . . ?
C81 C82 C83 113.3(3) . . ?
C80A C82 C79A 121.9(10) . . ?
C83 C82 C79A 109.0(7) . . ?
C79 C82 C80 103.5(4) . . ?
C81 C82 C80 106.6(3) . . ?
C83 C82 C80 106.0(2) . . ?
C80A C82 C81A 107.6(8) . . ?
C83 C82 C81A 97.7(3) . . ?
C79A C82 C81A 100.6(9) . . ?
C84 C83 C88 117.20(19) . . ?
C84 C83 C82 123.11(19) . . ?
C88 C83 C82 119.70(19) . . ?
C85 C84 C83 121.23(18) . . ?
C85 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?
C86 C85 C84 120.62(18) . . ?
C86 C85 S3 119.35(16) . . ?
C84 C85 S3 119.87(15) . . ?
O13 C86 C87 121.56(17) . . ?
O13 C86 C85 119.65(18) . . ?
C87 C86 C85 118.75(19) . . ?
C88 C87 C86 120.11(18) . . ?
C88 C87 S4 119.62(15) . . ?
C86 C87 S4 120.27(16) . . ?
C87 C88 C83 122.06(19) . . ?
C87 C88 H88 119.0 . . ?
C83 C88 H88 119.0 . . ?
O13 C89 C90 108.28(17) . . ?
O13 C89 H89A 110.0 . . ?
C90 C89 H89A 110.0 . . ?
O13 C89 H89B 110.0 . . ?
C90 C89 H89B 110.0 . . ?
H89A C89 H89B 108.4 . . ?
O14 C90 N4 124.1(2) . . ?
O14 C90 C89 123.2(2) . . ?
N4 C90 C89 112.68(19) . . ?
N4 C91 C92 121.6(2) . . ?
N4 C91 C96 118.82(19) . . ?
C92 C91 C96 119.5(2) . . ?
C93 C92 C91 120.0(2) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 121.1(2) . . ?
C92 C93 H93 119.5 . . ?
C94 C93 H93 119.5 . . ?
C93 C94 C95 120.0(2) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 C96 120.8(2) . . ?
C94 C95 C100 117.4(2) . . ?
C96 C95 C100 121.8(2) . . ?
C95 C96 C91 118.5(2) . . ?
C95 C96 C97 119.4(2) . . ?
C91 C96 C97 122.14(19) . . ?
O15 C97 C96 122.5(2) . . ?
O15 C97 C98 119.0(2) . . ?
C96 C97 C98 118.49(19) . . ?
C99 C98 C104 119.1(2) . . ?
C99 C98 C97 121.8(2) . . ?
C104 C98 C97 119.0(2) . . ?
C101 C99 C98 120.0(2) . . ?
C101 C99 C100 119.6(2) . . ?
C98 C99 C100 120.4(2) . . ?
O16 C100 C99 120.8(2) . . ?
O16 C100 C95 121.2(2) . . ?
C99 C100 C95 118.01(19) . . ?
C102 C101 C99 120.6(2) . . ?
C102 C101 H101 119.7 . . ?
C99 C101 H101 119.7 . . ?
C101 C102 C103 119.3(2) . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C104 C103 C102 120.9(3) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C103 C104 C98 120.0(2) . . ?
C103 C104 H104 120.0 . . ?
C98 C104 H104 120.0 . . ?
Cl1 C105 Cl2 112.5(3) . . ?
Cl1 C105 Cl3 107.7(4) . . ?
Cl2 C105 Cl3 100.7(3) . . ?
Cl1 C105 H105 111.8 . . ?
Cl2 C105 H105 111.8 . . ?
Cl3 C105 H105 111.8 . . ?
Cl6 C106 Cl5 113.1(7) . . ?
Cl6 C106 Cl4 106.4(6) . . ?
Cl5 C106 Cl4 101.6(5) . . ?
Cl6 C106 H106 111.7 . . ?
Cl5 C106 H106 111.7 . . ?
Cl4 C106 H106 111.7 . . ?
C109 C108 H10A 109.5 . . ?
C109 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
C109 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
N5 C109 C108 176.8(6) . . ?
C111 C110 H11C 109.5 . . ?
C111 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C111 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
N6 C111 C110 174(4) . . ?
C82 C79A H79D 109.5 . . ?
C82 C79A H79E 109.5 . . ?
H79D C79A H79E 109.5 . . ?
C82 C79A H79F 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C82 C80A H80D 109.5 . . ?
C82 C80A H80E 109.5 . . ?
H80D C80A H80E 109.5 . . ?
C82 C80A H80F 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C82 C81A H81D 109.5 . . ?
C82 C81A H81E 109.5 . . ?
H81D C81A H81E 109.5 . . ?
C82 C81A H81F 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 C5 C10 157.7(2) . . . . ?
C2 C4 C5 C10 37.1(3) . . . . ?
C1 C4 C5 C10 -82.0(3) . . . . ?
C3 C4 C5 C6 -28.3(3) . . . . ?
C2 C4 C5 C6 -148.9(2) . . . . ?
C1 C4 C5 C6 92.0(3) . . . . ?
C10 C5 C6 C7 0.0(3) . . . . ?
C4 C5 C6 C7 -174.3(2) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C7 S1 -178.98(17) . . . . ?
C33 S1 C7 C6 -116.09(18) . . . . ?
C33 S1 C7 C8 65.80(19) . . . . ?
C11 O1 C8 C7 73.6(2) . . . . ?
C11 O1 C8 C9 -112.5(2) . . . . ?
C6 C7 C8 O1 174.82(18) . . . . ?
S1 C7 C8 O1 -7.1(3) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
S1 C7 C8 C9 179.08(15) . . . . ?
O1 C8 C9 C10 -174.42(17) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
O1 C8 C9 S4 8.5(2) . . . . ?
C7 C8 C9 S4 -177.30(15) . . . . ?
C87 S4 C9 C10 116.47(17) . . . . ?
C87 S4 C9 C8 -66.45(17) . . . . ?
C8 C9 C10 C5 -0.7(3) . . . . ?
S4 C9 C10 C5 176.38(16) . . . . ?
C6 C5 C10 C9 0.8(3) . . . . ?
C4 C5 C10 C9 175.17(19) . . . . ?
C8 O1 C11 C12 58.0(2) . . . . ?
C13 N1 C12 O2 -3.1(4) . . . . ?
C13 N1 C12 C11 174.41(19) . . . . ?
O1 C11 C12 O2 -58.5(3) . . . . ?
O1 C11 C12 N1 123.9(2) . . . . ?
C12 N1 C13 C14 37.4(3) . . . . ?
C12 N1 C13 C18 -143.1(2) . . . . ?
N1 C13 C14 C15 -178.0(2) . . . . ?
C18 C13 C14 C15 2.6(3) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C15 C16 C17 C22 177.7(2) . . . . ?
C14 C13 C18 C17 -2.9(3) . . . . ?
N1 C13 C18 C17 177.67(19) . . . . ?
C14 C13 C18 C19 179.4(2) . . . . ?
N1 C13 C18 C19 0.0(3) . . . . ?
C16 C17 C18 C13 1.2(3) . . . . ?
C22 C17 C18 C13 -175.58(19) . . . . ?
C16 C17 C18 C19 179.0(2) . . . . ?
C22 C17 C18 C19 2.2(3) . . . . ?
C13 C18 C19 O3 -3.8(3) . . . . ?
C17 C18 C19 O3 178.6(2) . . . . ?
C13 C18 C19 C20 176.49(19) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
O3 C19 C20 C26 -0.5(3) . . . . ?
C18 C19 C20 C26 179.3(2) . . . . ?
O3 C19 C20 C21 -179.8(2) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C26 C20 C21 C23 0.5(3) . . . . ?
C19 C20 C21 C23 179.8(2) . . . . ?
C26 C20 C21 C22 -179.0(2) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C23 C21 C22 O4 1.8(4) . . . . ?
C20 C21 C22 O4 -178.7(2) . . . . ?
C23 C21 C22 C17 -178.9(2) . . . . ?
C20 C21 C22 C17 0.6(3) . . . . ?
C16 C17 C22 O4 0.5(3) . . . . ?
C18 C17 C22 O4 177.4(2) . . . . ?
C16 C17 C22 C21 -178.8(2) . . . . ?
C18 C17 C22 C21 -1.9(3) . . . . ?
C20 C21 C23 C24 -0.1(4) . . . . ?
C22 C21 C23 C24 179.4(3) . . . . ?
C21 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C21 C20 C26 C25 -0.5(4) . . . . ?
C19 C20 C26 C25 -179.9(2) . . . . ?
C24 C25 C26 C20 0.1(4) . . . . ?
C28 C30 C31 C32 108.6(3) . . . . ?
C27 C30 C31 C32 -11.4(4) . . . . ?
C29 C30 C31 C32 -133.7(3) . . . . ?
C28 C30 C31 C36 -66.4(3) . . . . ?
C27 C30 C31 C36 173.6(3) . . . . ?
C29 C30 C31 C36 51.3(4) . . . . ?
C36 C31 C32 C33 5.2(3) . . . . ?
C30 C31 C32 C33 -170.0(2) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C31 C32 C33 S1 174.06(17) . . . . ?
C7 S1 C33 C34 -123.20(17) . . . . ?
C7 S1 C33 C32 61.85(18) . . . . ?
C37 O5 C34 C33 -96.2(2) . . . . ?
C37 O5 C34 C35 81.3(2) . . . . ?
C32 C33 C34 O5 172.98(17) . . . . ?
S1 C33 C34 O5 -2.0(3) . . . . ?
C32 C33 C34 C35 -4.6(3) . . . . ?
S1 C33 C34 C35 -179.55(15) . . . . ?
O5 C34 C35 C36 -171.78(18) . . . . ?
C33 C34 C35 C36 5.8(3) . . . . ?
O5 C34 C35 S2 5.2(3) . . . . ?
C33 C34 C35 S2 -177.20(15) . . . . ?
C61 S2 C35 C36 -116.39(17) . . . . ?
C61 S2 C35 C34 66.57(18) . . . . ?
C34 C35 C36 C31 -1.5(3) . . . . ?
S2 C35 C36 C31 -178.54(17) . . . . ?
C32 C31 C36 C35 -3.9(3) . . . . ?
C30 C31 C36 C35 171.4(2) . . . . ?
C34 O5 C37 C38 -162.54(19) . . . . ?
C39 N2 C38 O6 2.7(4) . . . . ?
C39 N2 C38 C37 -173.7(2) . . . . ?
O5 C37 C38 O6 147.4(2) . . . . ?
O5 C37 C38 N2 -35.9(3) . . . . ?
C38 N2 C39 C40 -18.6(3) . . . . ?
C38 N2 C39 C44 161.2(2) . . . . ?
N2 C39 C40 C41 179.1(2) . . . . ?
C44 C39 C40 C41 -0.6(3) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C40 C41 C42 C43 0.7(4) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C41 C42 C43 C48 -177.4(2) . . . . ?
C42 C43 C44 C39 -1.2(3) . . . . ?
C48 C43 C44 C39 176.3(2) . . . . ?
C42 C43 C44 C45 179.2(2) . . . . ?
C48 C43 C44 C45 -3.3(3) . . . . ?
N2 C39 C44 C43 -178.32(19) . . . . ?
C40 C39 C44 C43 1.4(3) . . . . ?
N2 C39 C44 C45 1.2(3) . . . . ?
C40 C39 C44 C45 -179.00(19) . . . . ?
C43 C44 C45 O7 -174.8(2) . . . . ?
C39 C44 C45 O7 5.6(3) . . . . ?
C43 C44 C45 C46 4.5(3) . . . . ?
C39 C44 C45 C46 -175.07(19) . . . . ?
O7 C45 C46 C52 -5.2(3) . . . . ?
C44 C45 C46 C52 175.48(19) . . . . ?
O7 C45 C46 C47 173.8(2) . . . . ?
C44 C45 C46 C47 -5.6(3) . . . . ?
C52 C46 C47 C49 2.9(3) . . . . ?
C45 C46 C47 C49 -176.0(2) . . . . ?
C52 C46 C47 C48 -175.8(2) . . . . ?
C45 C46 C47 C48 5.3(3) . . . . ?
C49 C47 C48 O8 -4.3(4) . . . . ?
C46 C47 C48 O8 174.4(2) . . . . ?
C49 C47 C48 C43 177.5(2) . . . . ?
C46 C47 C48 C43 -3.8(3) . . . . ?
C42 C43 C48 O8 2.2(4) . . . . ?
C44 C43 C48 O8 -175.4(2) . . . . ?
C42 C43 C48 C47 -179.5(2) . . . . ?
C44 C43 C48 C47 2.9(3) . . . . ?
C46 C47 C49 C50 -2.0(3) . . . . ?
C48 C47 C49 C50 176.7(2) . . . . ?
C47 C49 C50 C51 -0.5(4) . . . . ?
C49 C50 C51 C52 2.1(4) . . . . ?
C50 C51 C52 C46 -1.2(3) . . . . ?
C47 C46 C52 C51 -1.3(3) . . . . ?
C45 C46 C52 C51 177.6(2) . . . . ?
C53 C56 C57 C58 -133.6(2) . . . . ?
C54 C56 C57 C58 107.0(2) . . . . ?
C55 C56 C57 C58 -12.3(3) . . . . ?
C53 C56 C57 C62 49.3(3) . . . . ?
C54 C56 C57 C62 -70.1(2) . . . . ?
C55 C56 C57 C62 170.57(19) . . . . ?
C62 C57 C58 C59 5.2(3) . . . . ?
C56 C57 C58 C59 -172.04(18) . . . . ?
C57 C58 C59 C60 -0.3(3) . . . . ?
C57 C58 C59 S3 172.28(15) . . . . ?
C85 S3 C59 C58 123.15(16) . . . . ?
C85 S3 C59 C60 -64.29(17) . . . . ?
C63 O9 C60 C59 -90.5(2) . . . . ?
C63 O9 C60 C61 87.3(2) . . . . ?
C58 C59 C60 O9 172.62(17) . . . . ?
S3 C59 C60 O9 0.1(3) . . . . ?
C58 C59 C60 C61 -5.3(3) . . . . ?
S3 C59 C60 C61 -177.78(15) . . . . ?
O9 C60 C61 C62 -172.13(18) . . . . ?
C59 C60 C61 C62 5.7(3) . . . . ?
O9 C60 C61 S2 3.7(3) . . . . ?
C59 C60 C61 S2 -178.44(15) . . . . ?
C35 S2 C61 C62 -123.62(18) . . . . ?
C35 S2 C61 C60 60.52(19) . . . . ?
C60 C61 C62 C57 -0.8(3) . . . . ?
S2 C61 C62 C57 -176.67(16) . . . . ?
C58 C57 C62 C61 -4.6(3) . . . . ?
C56 C57 C62 C61 172.67(19) . . . . ?
C60 O9 C63 C64 -178.28(18) . . . . ?
C65 N3 C64 O10 7.2(4) . . . . ?
C65 N3 C64 C63 -173.7(2) . . . . ?
O9 C63 C64 O10 -30.2(4) . . . . ?
O9 C63 C64 N3 150.7(2) . . . . ?
C64 N3 C65 C66 -14.4(4) . . . . ?
C64 N3 C65 C70 164.8(2) . . . . ?
N3 C65 C66 C67 179.2(2) . . . . ?
C70 C65 C66 C67 0.0(3) . . . . ?
C65 C66 C67 C68 -0.6(4) . . . . ?
C66 C67 C68 C69 0.3(4) . . . . ?
C67 C68 C69 C70 0.7(3) . . . . ?
C67 C68 C69 C74 -178.8(2) . . . . ?
C68 C69 C70 C65 -1.3(3) . . . . ?
C74 C69 C70 C65 178.20(19) . . . . ?
C68 C69 C70 C71 178.7(2) . . . . ?
C74 C69 C70 C71 -1.8(3) . . . . ?
C66 C65 C70 C69 0.9(3) . . . . ?
N3 C65 C70 C69 -178.33(19) . . . . ?
C66 C65 C70 C71 -179.1(2) . . . . ?
N3 C65 C70 C71 1.6(3) . . . . ?
C69 C70 C71 O11 -176.6(2) . . . . ?
C65 C70 C71 O11 3.5(3) . . . . ?
C69 C70 C71 C72 3.8(3) . . . . ?
C65 C70 C71 C72 -176.15(19) . . . . ?
O11 C71 C72 C78 -2.6(3) . . . . ?
C70 C71 C72 C78 177.0(2) . . . . ?
O11 C71 C72 C73 177.6(2) . . . . ?
C70 C71 C72 C73 -2.8(3) . . . . ?
C78 C72 C73 C75 0.3(3) . . . . ?
C71 C72 C73 C75 -179.9(2) . . . . ?
C78 C72 C73 C74 179.8(2) . . . . ?
C71 C72 C73 C74 -0.4(3) . . . . ?
C75 C73 C74 O12 1.5(3) . . . . ?
C72 C73 C74 O12 -178.1(2) . . . . ?
C75 C73 C74 C69 -178.1(2) . . . . ?
C72 C73 C74 C69 2.4(3) . . . . ?
C68 C69 C74 O12 -1.4(3) . . . . ?
C70 C69 C74 O12 179.1(2) . . . . ?
C68 C69 C74 C73 178.1(2) . . . . ?
C70 C69 C74 C73 -1.4(3) . . . . ?
C72 C73 C75 C76 -0.3(4) . . . . ?
C74 C73 C75 C76 -179.8(2) . . . . ?
C73 C75 C76 C77 -0.3(4) . . . . ?
C75 C76 C77 C78 0.9(4) . . . . ?
C73 C72 C78 C77 0.3(4) . . . . ?
C71 C72 C78 C77 -179.5(2) . . . . ?
C76 C77 C78 C72 -0.9(4) . . . . ?
C80A C82 C83 C84 154.0(8) . . . . ?
C79 C82 C83 C84 -5.6(5) . . . . ?
C81 C82 C83 C84 -134.8(3) . . . . ?
C79A C82 C83 C84 12.0(9) . . . . ?
C80 C82 C83 C84 108.7(3) . . . . ?
C81A C82 C83 C84 -92.1(4) . . . . ?
C80A C82 C83 C88 -25.7(8) . . . . ?
C79 C82 C83 C88 174.7(4) . . . . ?
C81 C82 C83 C88 45.5(3) . . . . ?
C79A C82 C83 C88 -167.7(9) . . . . ?
C80 C82 C83 C88 -71.0(3) . . . . ?
C81A C82 C83 C88 88.2(4) . . . . ?
C88 C83 C84 C85 1.5(3) . . . . ?
C82 C83 C84 C85 -178.24(19) . . . . ?
C83 C84 C85 C86 -0.8(3) . . . . ?
C83 C84 C85 S3 174.67(15) . . . . ?
C59 S3 C85 C86 -69.09(17) . . . . ?
C59 S3 C85 C84 115.41(16) . . . . ?
C89 O13 C86 C87 81.6(2) . . . . ?
C89 O13 C86 C85 -100.5(2) . . . . ?
C84 C85 C86 O13 -178.87(17) . . . . ?
S3 C85 C86 O13 5.7(2) . . . . ?
C84 C85 C86 C87 -0.9(3) . . . . ?
S3 C85 C86 C87 -176.39(14) . . . . ?
O13 C86 C87 C88 179.80(16) . . . . ?
C85 C86 C87 C88 1.9(3) . . . . ?
O13 C86 C87 S4 0.1(2) . . . . ?
C85 C86 C87 S4 -177.83(14) . . . . ?
C9 S4 C87 C88 -64.55(17) . . . . ?
C9 S4 C87 C86 115.18(16) . . . . ?
C86 C87 C88 C83 -1.2(3) . . . . ?
S4 C87 C88 C83 178.50(15) . . . . ?
C84 C83 C88 C87 -0.5(3) . . . . ?
C82 C83 C88 C87 179.24(19) . . . . ?
C86 O13 C89 C90 174.57(17) . . . . ?
C91 N4 C90 O14 -3.9(4) . . . . ?
C91 N4 C90 C89 176.33(19) . . . . ?
O13 C89 C90 O14 -33.5(3) . . . . ?
O13 C89 C90 N4 146.35(19) . . . . ?
C90 N4 C91 C92 -6.1(3) . . . . ?
C90 N4 C91 C96 174.5(2) . . . . ?
N4 C91 C92 C93 178.78(19) . . . . ?
C96 C91 C92 C93 -1.9(3) . . . . ?
C91 C92 C93 C94 0.9(3) . . . . ?
C92 C93 C94 C95 1.1(3) . . . . ?
C93 C94 C95 C96 -2.1(3) . . . . ?
C93 C94 C95 C100 176.67(19) . . . . ?
C94 C95 C96 C91 1.1(3) . . . . ?
C100 C95 C96 C91 -177.63(19) . . . . ?
C94 C95 C96 C97 -178.69(19) . . . . ?
C100 C95 C96 C97 2.6(3) . . . . ?
N4 C91 C96 C95 -179.75(18) . . . . ?
C92 C91 C96 C95 0.9(3) . . . . ?
N4 C91 C96 C97 0.0(3) . . . . ?
C92 C91 C96 C97 -179.33(19) . . . . ?
C95 C96 C97 O15 178.0(2) . . . . ?
C91 C96 C97 O15 -1.8(3) . . . . ?
C95 C96 C97 C98 -2.6(3) . . . . ?
C91 C96 C97 C98 177.61(19) . . . . ?
O15 C97 C98 C99 179.1(2) . . . . ?
C96 C97 C98 C99 -0.3(3) . . . . ?
O15 C97 C98 C104 0.3(3) . . . . ?
C96 C97 C98 C104 -179.1(2) . . . . ?
C104 C98 C99 C101 2.4(3) . . . . ?
C97 C98 C99 C101 -176.4(2) . . . . ?
C104 C98 C99 C100 -178.0(2) . . . . ?
C97 C98 C99 C100 3.2(3) . . . . ?
C101 C99 C100 O16 -3.0(3) . . . . ?
C98 C99 C100 O16 177.4(2) . . . . ?
C101 C99 C100 C95 176.4(2) . . . . ?
C98 C99 C100 C95 -3.2(3) . . . . ?
C94 C95 C100 O16 0.9(3) . . . . ?
C96 C95 C100 O16 179.7(2) . . . . ?
C94 C95 C100 C99 -178.52(19) . . . . ?
C96 C95 C100 C99 0.3(3) . . . . ?
C98 C99 C101 C102 -1.1(3) . . . . ?
C100 C99 C101 C102 179.3(2) . . . . ?
C99 C101 C102 C103 -1.0(4) . . . . ?
C101 C102 C103 C104 1.9(4) . . . . ?
C102 C103 C104 C98 -0.6(4) . . . . ?
C99 C98 C104 C103 -1.5(4) . . . . ?
C97 C98 C104 C103 177.3(2) . . . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_TOL
_database_code_depnum_ccdc_archive 'CCDC 2338762'
loop_
_audit_author_name
_audit_author_address
'Liliana Dobrzanska'
;Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-06-10 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         ?
_chemical_formula_sum            'C115.90 H97.60 N4 O16 S4'
_chemical_formula_weight         1930.61

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'
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      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                   15.8232(3)
_cell_length_b                   17.3859(4)
_cell_length_c                   18.8448(4)
_cell_angle_alpha                98.147(2)
_cell_angle_beta                 101.223(2)
_cell_angle_gamma                100.842(2)
_cell_volume                     4908.00(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14300
_cell_measurement_theta_min      2.4130
_cell_measurement_theta_max      75.5360
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             2026
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.464
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            36881
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.432
_diffrn_reflns_theta_max         77.304
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             36881
_reflns_number_gt                23933
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1144P)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         36881
_refine_ls_number_parameters     1369
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.59855(6) 0.41790(5) 0.25359(4) 0.03886(19) Uani 1 1 d . . . . .
O1 O 0.52712(14) 0.24268(14) 0.21187(12) 0.0385(5) Uani 1 1 d . . . . .
N1 N 0.35806(18) 0.25090(16) 0.17102(14) 0.0349(6) Uani 1 1 d . . . . .
H1 H 0.402551 0.282497 0.160626 0.042 Uiso 1 1 calc R U . . .
C1 C 0.9314(2) 0.2771(2) 0.20637(19) 0.0436(8) Uani 1 1 d . . . . .
H1A H 0.996006 0.288683 0.214714 0.065 Uiso 1 1 calc R U . . .
H1B H 0.906206 0.289621 0.158775 0.065 Uiso 1 1 calc R U . . .
H1C H 0.909393 0.220450 0.206292 0.065 Uiso 1 1 calc R U . . .
S2 S 0.46427(5) 0.39644(5) 0.50195(4) 0.03573(18) Uani 1 1 d . . . . .
O2 O 0.32427(15) 0.17480(15) 0.25607(13) 0.0423(5) Uani 1 1 d . . . . .
N2 N 0.31584(18) 0.46630(17) 0.21516(15) 0.0376(6) Uani 1 1 d . . . . .
H2 H 0.361638 0.502467 0.212527 0.045 Uiso 1 1 calc R U . . .
C2 C 0.9394(2) 0.4157(2) 0.2666(2) 0.0494(9) Uani 1 1 d . . . . .
H2A H 0.922914 0.448817 0.306013 0.074 Uiso 1 1 calc R U . . .
H2B H 0.913579 0.427878 0.218971 0.074 Uiso 1 1 calc R U . . .
H2C H 1.003862 0.426915 0.274254 0.074 Uiso 1 1 calc R U . . .
S3 S 0.47625(5) 0.08041(4) 0.49029(4) 0.03291(17) Uani 1 1 d . . . . .
O3 O 0.41718(15) 0.34658(14) 0.08505(13) 0.0419(5) Uani 1 1 d . . . . .
N3 N 0.65783(19) 0.27780(17) 0.72156(14) 0.0389(6) Uani 1 1 d . . . . .
H3 H 0.612852 0.247300 0.732373 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9480(2) 0.3089(2) 0.34214(19) 0.0459(8) Uani 1 1 d . . . . .
H3A H 1.012379 0.322367 0.349109 0.069 Uiso 1 1 calc R U . . .
H3B H 0.928232 0.252123 0.342558 0.069 Uiso 1 1 calc R U . . .
H3C H 0.930828 0.340583 0.382065 0.069 Uiso 1 1 calc R U . . .
S4 S 0.61911(6) 0.10353(5) 0.24581(4) 0.03739(18) Uani 1 1 d . . . . .
O4 O 0.09336(17) 0.29028(18) -0.09262(14) 0.0549(7) Uani 1 1 d . . . . .
N4 N 0.32744(19) -0.01244(16) 0.21820(15) 0.0389(6) Uani 1 1 d . . . . .
H4 H 0.369900 0.025066 0.212240 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9045(2) 0.3275(2) 0.26752(19) 0.0410(7) Uani 1 1 d . . . . .
O5 O 0.45492(15) 0.38958(13) 0.34070(12) 0.0361(5) Uani 1 1 d . . . . .
C5 C 0.8032(2) 0.3067(2) 0.25862(17) 0.0365(7) Uani 1 1 d . . . . .
O6 O 0.27685(17) 0.37093(16) 0.28190(14) 0.0497(6) Uani 1 1 d . . . . .
C6 C 0.7597(2) 0.2276(2) 0.25376(17) 0.0372(7) Uani 1 1 d . . . . .
H6 H 0.793438 0.187897 0.256422 0.045 Uiso 1 1 calc R U . . .
O7 O 0.39863(16) 0.56024(16) 0.14230(14) 0.0478(6) Uani 1 1 d . . . . .
C7 C 0.6682(2) 0.2050(2) 0.24514(17) 0.0356(7) Uani 1 1 d . . . . .
O8 O 0.10096(17) 0.52286(17) -0.06577(13) 0.0494(6) Uani 1 1 d . . . . .
C8 C 0.6175(2) 0.26257(19) 0.23740(16) 0.0346(7) Uani 1 1 d . . . . .
O9 O 0.54721(14) 0.26000(13) 0.53338(11) 0.0340(5) Uani 1 1 d . . . . .
C9 C 0.6606(2) 0.3421(2) 0.24841(17) 0.0358(7) Uani 1 1 d . . . . .
O10 O 0.6928(2) 0.3459(2) 0.63308(18) 0.0881(13) Uani 1 1 d . . . . .
C10 C 0.7526(2) 0.3635(2) 0.25772(18) 0.0384(7) Uani 1 1 d . . . . .
H10 H 0.780761 0.418025 0.263515 0.046 Uiso 1 1 calc R U . . .
O11 O 0.59170(16) 0.18899(16) 0.80880(13) 0.0455(6) Uani 1 1 d . . . . .
C11 C 0.4744(2) 0.22183(19) 0.26304(17) 0.0339(6) Uani 1 1 d . . . . .
H11A H 0.492848 0.263472 0.308098 0.041 Uiso 1 1 calc R U . . .
H11B H 0.483852 0.170851 0.277159 0.041 Uiso 1 1 calc R U . . .
O12 O 0.90265(17) 0.26393(18) 1.00681(13) 0.0524(6) Uani 1 1 d . . . . .
C12 C 0.3779(2) 0.21371(19) 0.22957(17) 0.0345(6) Uani 1 1 d . . . . .
O13 O 0.47461(14) 0.06159(13) 0.32667(12) 0.0347(5) Uani 1 1 d . . . . .
C13 C 0.2745(2) 0.24392(19) 0.12604(17) 0.0345(6) Uani 1 1 d . . . . .
O14 O 0.29861(18) -0.10017(16) 0.29557(14) 0.0503(6) Uani 1 1 d . . . . .
C14 C 0.1987(2) 0.1976(2) 0.13986(19) 0.0392(7) Uani 1 1 d . . . . .
H14 H 0.203811 0.171989 0.181320 0.047 Uiso 1 1 calc R U . . .
O15 O 0.39448(16) 0.07400(14) 0.12896(12) 0.0426(5) Uani 1 1 d . . . . .
C15 C 0.1166(2) 0.1888(2) 0.09379(19) 0.0428(8) Uani 1 1 d . . . . .
H15 H 0.066066 0.157803 0.104494 0.051 Uiso 1 1 calc R U . . .
O16 O 0.08496(19) -0.00553(19) -0.07054(16) 0.0633(8) Uani 1 1 d . . . . .
C16 C 0.1067(2) 0.2244(2) 0.03233(19) 0.0424(7) Uani 1 1 d . . . . .
H16 H 0.050037 0.217718 0.000903 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1807(2) 0.2700(2) 0.01735(18) 0.0383(7) Uani 1 1 d . . . . .
C18 C 0.2655(2) 0.28192(19) 0.06368(17) 0.0343(6) Uani 1 1 d . . . . .
C19 C 0.3417(2) 0.33372(19) 0.04679(17) 0.0356(7) Uani 1 1 d . . . . .
C20 C 0.3266(2) 0.37203(19) -0.01921(17) 0.0360(7) Uani 1 1 d . . . . .
C21 C 0.2422(2) 0.3584(2) -0.06593(18) 0.0396(7) Uani 1 1 d . . . . .
C22 C 0.1664(2) 0.3056(2) -0.05039(18) 0.0413(7) Uani 1 1 d . . . . .
C23 C 0.2313(3) 0.3949(2) -0.12739(19) 0.0452(8) Uani 1 1 d . . . . .
H23 H 0.174471 0.385845 -0.159131 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3017(3) 0.4437(2) -0.14253(19) 0.0471(8) Uani 1 1 d . . . . .
H24 H 0.293158 0.468236 -0.184542 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3855(3) 0.4576(2) -0.09679(19) 0.0433(8) Uani 1 1 d . . . . .
H25 H 0.434205 0.491260 -0.107561 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3975(2) 0.4218(2) -0.03512(18) 0.0385(7) Uani 1 1 d . . . . .
H26 H 0.454526 0.431424 -0.003607 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8458(4) 0.5793(4) 0.4967(3) 0.0806(16) Uani 1 1 d . . . . .
H27A H 0.846999 0.569922 0.444475 0.121 Uiso 1 1 calc R U . . .
H27B H 0.906005 0.600916 0.526433 0.121 Uiso 1 1 calc R U . . .
H27C H 0.808921 0.617497 0.505587 0.121 Uiso 1 1 calc R U . . .
C28 C 0.8104(3) 0.5176(3) 0.6000(2) 0.0641(12) Uani 1 1 d . . . . .
H28A H 0.772267 0.554462 0.609211 0.096 Uiso 1 1 calc R U . . .
H28B H 0.871365 0.542017 0.626791 0.096 Uiso 1 1 calc R U . . .
H28C H 0.790012 0.468038 0.616809 0.096 Uiso 1 1 calc R U . . .
C29 C 0.8662(5) 0.4448(5) 0.4953(5) 0.066(2) Uani 0.7 1 d . . P A 1
H29A H 0.844070 0.390965 0.503487 0.099 Uiso 0.7 1 calc R U P A 1
H29B H 0.926785 0.465424 0.524604 0.099 Uiso 0.7 1 calc R U P A 1
H29C H 0.865705 0.442945 0.442993 0.099 Uiso 0.7 1 calc R U P A 1
C30 C 0.8069(2) 0.4996(2) 0.5185(2) 0.0499(9) Uani 1 1 d . . . . .
C31 C 0.7118(2) 0.4670(2) 0.47214(19) 0.0405(7) Uani 1 1 d . . . . .
C32 C 0.6959(2) 0.4626(2) 0.39663(19) 0.0397(7) Uani 1 1 d . . . . .
H32 H 0.743790 0.480013 0.374974 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6117(2) 0.4335(2) 0.35151(18) 0.0380(7) Uani 1 1 d . . . . .
C34 C 0.5401(2) 0.41296(18) 0.38335(17) 0.0354(7) Uani 1 1 d . . . . .
C35 C 0.5549(2) 0.41483(18) 0.45871(18) 0.0363(7) Uani 1 1 d . . . . .
C36 C 0.6406(2) 0.43961(19) 0.50203(18) 0.0384(7) Uani 1 1 d . . . . .
H36 H 0.650672 0.437770 0.553068 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4222(2) 0.4556(2) 0.31918(18) 0.0401(7) Uani 1 1 d . . . . .
H37A H 0.461500 0.484284 0.291909 0.048 Uiso 1 1 calc R U . . .
H37B H 0.420238 0.493140 0.363248 0.048 Uiso 1 1 calc R U . . .
C38 C 0.3302(2) 0.4247(2) 0.27063(17) 0.0364(7) Uani 1 1 d . . . . .
C39 C 0.2391(2) 0.45980(19) 0.16204(17) 0.0359(7) Uani 1 1 d . . . . .
C40 C 0.1578(2) 0.4133(2) 0.16554(19) 0.0393(7) Uani 1 1 d . . . . .
H40 H 0.154158 0.385714 0.205274 0.047 Uiso 1 1 calc R U . . .
C41 C 0.0831(2) 0.4076(2) 0.11129(19) 0.0415(7) Uani 1 1 d . . . . .
H41 H 0.028369 0.376036 0.114132 0.050 Uiso 1 1 calc R U . . .
C42 C 0.0870(2) 0.4473(2) 0.05268(19) 0.0409(7) Uani 1 1 d . . . . .
H42 H 0.035201 0.442698 0.015595 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1663(2) 0.49360(19) 0.04849(17) 0.0364(7) Uani 1 1 d . . . . .
C44 C 0.2440(2) 0.50153(19) 0.10330(17) 0.0345(6) Uani 1 1 d . . . . .
C45 C 0.3278(2) 0.55263(19) 0.09771(17) 0.0366(7) Uani 1 1 d . . . . .
C46 C 0.3267(2) 0.59684(19) 0.03587(17) 0.0357(7) Uani 1 1 d . . . . .
C47 C 0.2497(2) 0.5899(2) -0.01708(17) 0.0372(7) Uani 1 1 d . . . . .
C48 C 0.1665(2) 0.5346(2) -0.01599(18) 0.0385(7) Uani 1 1 d . . . . .
C49 C 0.2503(3) 0.6346(2) -0.07334(18) 0.0427(8) Uani 1 1 d . . . . .
H49 H 0.197674 0.630417 -0.109338 0.051 Uiso 1 1 calc R U . . .
C50 C 0.3283(3) 0.6848(2) -0.07610(19) 0.0435(8) Uani 1 1 d . . . . .
H50 H 0.328583 0.716421 -0.113295 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4054(3) 0.6893(2) -0.0253(2) 0.0443(8) Uani 1 1 d . . . . .
H51 H 0.459097 0.721897 -0.029222 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4051(2) 0.6465(2) 0.03156(19) 0.0406(7) Uani 1 1 d . . . . .
H52 H 0.458060 0.650991 0.067338 0.049 Uiso 1 1 calc R U . . .
C53 C 0.1539(2) 0.2265(2) 0.3309(2) 0.0439(8) Uani 1 1 d . . . . .
H53A H 0.190985 0.238514 0.296043 0.066 Uiso 1 1 calc R U . . .
H53B H 0.158337 0.275257 0.365952 0.066 Uiso 1 1 calc R U . . .
H53C H 0.092344 0.205924 0.303947 0.066 Uiso 1 1 calc R U . . .
C54 C 0.1648(2) 0.0848(2) 0.31823(18) 0.0390(7) Uani 1 1 d . . . . .
H54A H 0.202837 0.089160 0.283005 0.059 Uiso 1 1 calc R U . . .
H54B H 0.102746 0.072723 0.291713 0.059 Uiso 1 1 calc R U . . .
H54C H 0.175684 0.042047 0.345125 0.059 Uiso 1 1 calc R U . . .
C55 C 0.1341(2) 0.1531(3) 0.4330(2) 0.0509(9) Uani 1 1 d . . . . .
H55A H 0.070621 0.137799 0.410763 0.076 Uiso 1 1 calc R U . . .
H55B H 0.147249 0.203313 0.468271 0.076 Uiso 1 1 calc R U . . .
H55C H 0.151701 0.111319 0.458632 0.076 Uiso 1 1 calc R U . . .
C56 C 0.1855(2) 0.1638(2) 0.37267(17) 0.0365(7) Uani 1 1 d . . . . .
C57 C 0.2846(2) 0.19038(19) 0.41000(16) 0.0337(6) Uani 1 1 d . . . . .
C58 C 0.3334(2) 0.13438(18) 0.42747(16) 0.0329(6) Uani 1 1 d . . . . .
H58 H 0.306053 0.079356 0.412521 0.039 Uiso 1 1 calc R U . . .
C59 C 0.4214(2) 0.15641(18) 0.46625(16) 0.0324(6) Uani 1 1 d . . . . .
C60 C 0.4625(2) 0.23677(18) 0.49028(15) 0.0317(6) Uani 1 1 d . . . . .
C61 C 0.4164(2) 0.29354(18) 0.46946(16) 0.0322(6) Uani 1 1 d . . . . .
C62 C 0.3284(2) 0.27000(19) 0.42890(16) 0.0338(6) Uani 1 1 d . . . . .
H62 H 0.298122 0.309439 0.414100 0.041 Uiso 1 1 calc R U . . .
C63 C 0.5483(2) 0.2622(2) 0.60984(17) 0.0405(7) Uani 1 1 d . . . . .
H63A H 0.529885 0.207471 0.618895 0.049 Uiso 1 1 calc R U . . .
H63B H 0.506435 0.293719 0.624565 0.049 Uiso 1 1 calc R U . . .
C64 C 0.6411(2) 0.2999(2) 0.65446(19) 0.0445(8) Uani 1 1 d . . . . .
C65 C 0.7368(2) 0.2971(2) 0.77554(17) 0.0386(7) Uani 1 1 d . . . . .
C66 C 0.8118(2) 0.3494(2) 0.76714(19) 0.0438(8) Uani 1 1 d . . . . .
H66 H 0.808683 0.373940 0.725062 0.053 Uiso 1 1 calc R U . . .
C67 C 0.8899(2) 0.3653(2) 0.8196(2) 0.0484(8) Uani 1 1 d . . . . .
H67 H 0.940212 0.400709 0.813070 0.058 Uiso 1 1 calc R U . . .
C68 C 0.8964(2) 0.3304(2) 0.88169(19) 0.0457(8) Uani 1 1 d . . . . .
H68 H 0.950997 0.340934 0.916827 0.055 Uiso 1 1 calc R U . . .
C69 C 0.8225(2) 0.2802(2) 0.89209(17) 0.0391(7) Uani 1 1 d . . . . .
C70 C 0.7413(2) 0.2626(2) 0.83954(17) 0.0371(7) Uani 1 1 d . . . . .
C71 C 0.6643(2) 0.2079(2) 0.85228(17) 0.0382(7) Uani 1 1 d . . . . .
C72 C 0.6749(2) 0.1739(2) 0.92106(17) 0.0391(7) Uani 1 1 d . . . . .
C73 C 0.7552(2) 0.1910(2) 0.97244(18) 0.0405(7) Uani 1 1 d . . . . .
C74 C 0.8324(2) 0.2460(2) 0.96086(18) 0.0416(8) Uani 1 1 d . . . . .
C75 C 0.7625(3) 0.1578(2) 1.03635(19) 0.0464(8) Uani 1 1 d . . . . .
H75 H 0.817755 0.168636 1.070662 0.056 Uiso 1 1 calc R U . . .
C76 C 0.6899(3) 0.1097(2) 1.0496(2) 0.0491(9) Uani 1 1 d . . . . .
H76 H 0.694917 0.087625 1.093106 0.059 Uiso 1 1 calc R U . . .
C77 C 0.6085(3) 0.0934(2) 0.9987(2) 0.0474(8) Uani 1 1 d . . . . .
H77 H 0.558042 0.060938 1.008137 0.057 Uiso 1 1 calc R U . . .
C78 C 0.6014(3) 0.1244(2) 0.9349(2) 0.0444(8) Uani 1 1 d . . . . .
H78 H 0.546367 0.112107 0.900079 0.053 Uiso 1 1 calc R U . . .
C79 C 0.8245(3) 0.2194(4) 0.5869(3) 0.0784(14) Uani 1 1 d . . . B 1
H79A H 0.884416 0.233519 0.618133 0.118 Uiso 1 1 calc R U . B 1
H79B H 0.782349 0.199470 0.615427 0.118 Uiso 1 1 calc R U . B 1
H79C H 0.809824 0.266733 0.569182 0.118 Uiso 1 1 calc R U . B 1
C80 C 0.8317(3) 0.0797(3) 0.5518(3) 0.0702(13) Uani 1 1 d . . . C 1
H80A H 0.830871 0.035866 0.512565 0.105 Uiso 1 1 calc R U . C 1
H80B H 0.783648 0.063987 0.576316 0.105 Uiso 1 1 calc R U . C 1
H80C H 0.888443 0.092061 0.587722 0.105 Uiso 1 1 calc R U . C 1
C81 C 0.8935(3) 0.1815(4) 0.4835(3) 0.0830(17) Uani 1 1 d . . . D 1
H81A H 0.949110 0.198440 0.520879 0.124 Uiso 1 1 calc R U . D 1
H81B H 0.881682 0.226675 0.460386 0.124 Uiso 1 1 calc R U . D 1
H81C H 0.898058 0.138295 0.445914 0.124 Uiso 1 1 calc R U . D 1
C82 C 0.8195(2) 0.1527(3) 0.5190(2) 0.0505(9) Uani 1 1 d . . . . .
C83 C 0.7284(2) 0.1345(2) 0.46669(19) 0.0399(7) Uani 1 1 d . . . . .
C84 C 0.6527(2) 0.11971(19) 0.49471(18) 0.0362(7) Uani 1 1 d . . . . .
H84 H 0.658860 0.124435 0.546404 0.043 Uiso 1 1 calc R U . . .
C85 C 0.5691(2) 0.09835(18) 0.44920(17) 0.0339(6) Uani 1 1 d . . . . .
C86 C 0.5582(2) 0.08866(18) 0.37271(17) 0.0330(6) Uani 1 1 d . . . . .
C87 C 0.6324(2) 0.10873(19) 0.34331(18) 0.0357(7) Uani 1 1 d . . . . .
C88 C 0.7160(2) 0.1303(2) 0.39079(19) 0.0396(7) Uani 1 1 d . . . . .
H88 H 0.766339 0.142635 0.370615 0.048 Uiso 1 1 calc R U . . .
C89 C 0.4442(2) -0.02302(19) 0.31802(18) 0.0388(7) Uani 1 1 d . . . . .
H89A H 0.450718 -0.038564 0.367005 0.047 Uiso 1 1 calc R U . . .
H89B H 0.480545 -0.050517 0.290326 0.047 Uiso 1 1 calc R U . . .
C90 C 0.3481(2) -0.04802(19) 0.27701(18) 0.0384(7) Uani 1 1 d . . . . .
C91 C 0.2473(2) -0.0277(2) 0.16580(18) 0.0390(7) Uani 1 1 d . . . . .
C92 C 0.1709(2) -0.0769(2) 0.1762(2) 0.0452(8) Uani 1 1 d . . . . .
H92 H 0.173066 -0.099068 0.219602 0.054 Uiso 1 1 calc R U . . .
C93 C 0.0927(2) -0.0931(2) 0.1231(2) 0.0498(9) Uani 1 1 d . . . . .
H93 H 0.041521 -0.126489 0.130555 0.060 Uiso 1 1 calc R U . . .
C94 C 0.0879(2) -0.0615(2) 0.0595(2) 0.0494(8) Uani 1 1 d . . . . .
H94 H 0.033827 -0.073180 0.023624 0.059 Uiso 1 1 calc R U . . .
C95 C 0.1620(2) -0.0129(2) 0.04840(19) 0.0435(8) Uani 1 1 d . . . . .
C96 C 0.2429(2) 0.0056(2) 0.10131(18) 0.0395(7) Uani 1 1 d . . . . .
C97 C 0.3213(2) 0.05669(19) 0.08599(18) 0.0382(7) Uani 1 1 d . . . . .
C98 C 0.3110(2) 0.0896(2) 0.01650(18) 0.0405(7) Uani 1 1 d . . . . .
C99 C 0.2307(3) 0.0715(2) -0.03497(19) 0.0455(8) Uani 1 1 d . . . . .
C100 C 0.1538(3) 0.0168(2) -0.0226(2) 0.0482(8) Uani 1 1 d . . . . .
C101 C 0.2230(3) 0.1040(3) -0.0992(2) 0.0533(9) Uani 1 1 d . . . . .
H101 H 0.167943 0.092228 -0.133907 0.064 Uiso 1 1 calc R U . . .
C102 C 0.2954(3) 0.1529(3) -0.1120(2) 0.0539(9) Uani 1 1 d . . . . .
H102 H 0.290071 0.174945 -0.155547 0.065 Uiso 1 1 calc R U . . .
C103 C 0.3760(3) 0.1702(2) -0.0618(2) 0.0500(9) Uani 1 1 d . . . . .
H103 H 0.425889 0.203317 -0.071384 0.060 Uiso 1 1 calc R U . . .
C104 C 0.3842(2) 0.1392(2) 0.00269(19) 0.0433(8) Uani 1 1 d . . . . .
H104 H 0.439366 0.151648 0.037313 0.052 Uiso 1 1 calc R U . . .
C105 C 0.3237(4) 0.0961(3) 0.6311(4) 0.0903(18) Uani 1 1 d . . . . .
H10A H 0.373127 0.080153 0.613221 0.135 Uiso 1 1 calc R U . . .
H10B H 0.271380 0.084020 0.590361 0.135 Uiso 1 1 calc R U . . .
H10C H 0.310840 0.066757 0.669914 0.135 Uiso 1 1 calc R U . . .
C106 C 0.3478(3) 0.1841(2) 0.6616(2) 0.0512(9) Uani 1 1 d . . . . .
C107 C 0.3182(3) 0.2348(3) 0.6181(2) 0.0539(10) Uani 1 1 d . . . . .
H107 H 0.282425 0.213873 0.569995 0.065 Uiso 1 1 calc R U . . .
C108 C 0.3403(3) 0.3177(3) 0.6440(3) 0.0692(14) Uani 1 1 d . . . . .
H108 H 0.319555 0.352761 0.613849 0.083 Uiso 1 1 calc R U . . .
C109 C 0.3922(4) 0.3469(3) 0.7132(3) 0.0779(16) Uani 1 1 d . . . . .
H109 H 0.407936 0.402663 0.731874 0.093 Uiso 1 1 calc R U . . .
C110 C 0.4210(4) 0.2951(4) 0.7552(3) 0.0789(16) Uani 1 1 d . . . . .
H110 H 0.457517 0.315486 0.803044 0.095 Uiso 1 1 calc R U . . .
C111 C 0.3993(3) 0.2167(3) 0.7310(3) 0.0627(12) Uani 1 1 d . . . . .
H111 H 0.419798 0.182552 0.762215 0.075 Uiso 1 1 calc R U . . .
C112 C 1.0936(8) 0.2819(8) 0.6835(6) 0.087(4) Uani 0.5 1 d D . P E 1
H11C H 1.078422 0.291614 0.633124 0.130 Uiso 0.5 1 calc R U P E 1
H11D H 1.155411 0.307977 0.706057 0.130 Uiso 0.5 1 calc R U P E 1
H11E H 1.055254 0.303461 0.712366 0.130 Uiso 0.5 1 calc R U P E 1
C113 C 1.0808(6) 0.1941(7) 0.6820(5) 0.062(3) Uani 0.5 1 d D . P E 1
C114 C 1.0532(8) 0.1610(9) 0.7358(6) 0.058(3) Uani 0.5 1 d D . P E 1
H114 H 1.041285 0.193513 0.775966 0.069 Uiso 0.5 1 calc R U P E 1
C115 C 1.0422(8) 0.0806(7) 0.7334(6) 0.061(3) Uani 0.5 1 d D . P E 1
H115 H 1.024274 0.056809 0.772036 0.073 Uiso 0.5 1 calc R U P E 1
C116 C 1.0581(6) 0.0347(8) 0.6726(5) 0.070(3) Uani 0.5 1 d D . P E 1
H116 H 1.051900 -0.021144 0.669725 0.084 Uiso 0.5 1 calc R U P E 1
C117 C 1.0825(6) 0.0696(9) 0.6172(5) 0.071(3) Uani 0.5 1 d . . P E 1
H117 H 1.090161 0.037767 0.574650 0.086 Uiso 0.5 1 calc R U P E 1
C118 C 1.0957(8) 0.1495(9) 0.6227(6) 0.055(3) Uani 0.5 1 d D U P E 1
H118 H 1.115428 0.174223 0.585238 0.066 Uiso 0.5 1 calc R U P E 1
C119 C 1.064(3) 0.3251(16) 0.6903(19) 0.103(11) Uani 0.2 1 d D U P F 2
H11F H 1.122383 0.355678 0.688393 0.155 Uiso 0.2 1 calc R U P F 2
H11G H 1.047824 0.347321 0.735039 0.155 Uiso 0.2 1 calc R U P F 2
H11H H 1.020264 0.328214 0.646994 0.155 Uiso 0.2 1 calc R U P F 2
C120 C 1.0686(16) 0.2376(16) 0.6910(12) 0.057(6) Uani 0.2 1 d D U P F 2
C121 C 1.0968(15) 0.1990(16) 0.6346(14) 0.059(6) Uani 0.2 1 d D U P F 2
H121 H 1.117295 0.228353 0.600100 0.071 Uiso 0.2 1 calc R U P F 2
C122 C 1.096(2) 0.1185(16) 0.6262(16) 0.047(7) Uani 0.2 1 d D U P F 2
H122 H 1.110718 0.090015 0.584994 0.056 Uiso 0.2 1 calc R U P F 2
C123 C 1.0735(17) 0.0832(15) 0.6828(12) 0.066(7) Uani 0.2 1 d D U P F 2
H123 H 1.082704 0.031222 0.685769 0.079 Uiso 0.2 1 calc R U P F 2
C124 C 1.0378(16) 0.1206(15) 0.7353(10) 0.035(5) Uani 0.2 1 d D . P F 2
H124 H 1.015475 0.090852 0.768860 0.042 Uiso 0.2 1 calc R U P F 2
C125 C 1.0331(18) 0.1994(15) 0.7411(12) 0.089(14) Uani 0.2 1 d D . P F 2
H125 H 1.007465 0.225147 0.776622 0.107 Uiso 0.2 1 calc R U P F 2
C29A C 0.8450(15) 0.4177(16) 0.5266(11) 0.081(7) Uani 0.3 1 d . . P A 2
H29D H 0.814807 0.388105 0.558439 0.121 Uiso 0.3 1 calc R U P A 2
H29E H 0.908637 0.432500 0.548146 0.121 Uiso 0.3 1 calc R U P A 2
H29F H 0.833878 0.384238 0.477816 0.121 Uiso 0.3 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C9 1.788(3) . ?
S1 C33 1.791(3) . ?
O1 C8 1.377(4) . ?
O1 C11 1.434(4) . ?
N1 C12 1.370(4) . ?
N1 C13 1.399(4) . ?
N1 H1 0.8800 . ?
C1 C4 1.524(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
S2 C61 1.774(3) . ?
S2 C35 1.784(4) . ?
O2 C12 1.214(4) . ?
N2 C38 1.361(4) . ?
N2 C39 1.390(4) . ?
N2 H2 0.8800 . ?
C2 C4 1.534(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S3 C59 1.776(3) . ?
S3 C85 1.787(3) . ?
O3 C19 1.231(4) . ?
N3 C64 1.364(4) . ?
N3 C65 1.400(4) . ?
N3 H3 0.8800 . ?
C3 C4 1.546(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
S4 C7 1.791(3) . ?
S4 C87 1.796(3) . ?
O4 C22 1.227(4) . ?
N4 C90 1.359(4) . ?
N4 C91 1.401(4) . ?
N4 H4 0.8800 . ?
C4 C5 1.545(5) . ?
O5 C34 1.381(4) . ?
O5 C37 1.423(4) . ?
C5 C10 1.383(5) . ?
C5 C6 1.399(5) . ?
O6 C38 1.209(4) . ?
C6 C7 1.397(5) . ?
C6 H6 0.9500 . ?
O7 C45 1.235(4) . ?
C7 C8 1.402(5) . ?
O8 C48 1.218(4) . ?
C8 C9 1.389(5) . ?
O9 C60 1.379(4) . ?
O9 C63 1.433(4) . ?
C9 C10 1.403(5) . ?
O10 C64 1.202(5) . ?
C10 H10 0.9500 . ?
O11 C71 1.230(4) . ?
C11 C12 1.505(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C74 1.225(4) . ?
O13 C86 1.388(4) . ?
O13 C89 1.434(4) . ?
C13 C14 1.405(5) . ?
C13 C18 1.424(4) . ?
O14 C90 1.220(4) . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
O15 C97 1.234(4) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
O16 C100 1.229(5) . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(4) . ?
C17 C22 1.492(5) . ?
C18 C19 1.480(4) . ?
C19 C20 1.492(4) . ?
C20 C26 1.391(5) . ?
C20 C21 1.406(5) . ?
C21 C23 1.395(5) . ?
C21 C22 1.472(5) . ?
C23 C24 1.370(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.551(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.511(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.537(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.541(5) . ?
C30 C29A 1.66(2) . ?
C31 C32 1.384(5) . ?
C31 C36 1.390(5) . ?
C32 C33 1.391(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(5) . ?
C34 C35 1.388(5) . ?
C35 C36 1.393(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.514(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 C40 1.403(5) . ?
C39 C44 1.413(4) . ?
C40 C41 1.382(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.413(4) . ?
C43 C48 1.494(4) . ?
C44 C45 1.483(5) . ?
C45 C46 1.483(4) . ?
C46 C47 1.390(5) . ?
C46 C52 1.396(5) . ?
C47 C49 1.400(5) . ?
C47 C48 1.482(5) . ?
C49 C50 1.386(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.378(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C56 1.535(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.531(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.534(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.540(4) . ?
C57 C62 1.388(5) . ?
C57 C58 1.389(4) . ?
C58 C59 1.393(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.394(4) . ?
C60 C61 1.389(4) . ?
C61 C62 1.405(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.515(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C65 C66 1.402(5) . ?
C65 C70 1.417(5) . ?
C66 C67 1.378(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.386(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.412(5) . ?
C69 C74 1.494(5) . ?
C70 C71 1.480(5) . ?
C71 C72 1.493(5) . ?
C72 C73 1.392(5) . ?
C72 C78 1.401(5) . ?
C73 C75 1.402(5) . ?
C73 C74 1.476(5) . ?
C75 C76 1.374(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.402(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.379(5) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C82 1.579(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C82 1.517(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.500(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.528(5) . ?
C83 C88 1.395(5) . ?
C83 C84 1.397(5) . ?
C84 C85 1.381(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.400(4) . ?
C86 C87 1.400(4) . ?
C87 C88 1.396(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.516(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C91 C92 1.408(5) . ?
C91 C96 1.413(5) . ?
C92 C93 1.385(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.382(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.380(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.413(5) . ?
C95 C100 1.493(5) . ?
C96 C97 1.485(5) . ?
C97 C98 1.494(5) . ?
C98 C99 1.392(5) . ?
C98 C104 1.399(5) . ?
C99 C101 1.400(5) . ?
C99 C100 1.475(6) . ?
C101 C102 1.375(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.385(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.390(5) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C106 1.504(7) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 C107 1.372(6) . ?
C106 C111 1.377(6) . ?
C107 C108 1.407(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.369(8) . ?
C108 H108 0.9500 . ?
C109 C110 1.365(8) . ?
C109 H109 0.9500 . ?
C110 C111 1.329(8) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C113 1.497(10) . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 C114 1.339(14) . ?
C113 C118 1.353(10) . ?
C114 C115 1.368(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.394(9) . ?
C115 H115 0.9500 . ?
C116 C117 1.362(16) . ?
C116 H116 0.9500 . ?
C117 C118 1.351(18) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.537(12) . ?
C119 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C120 C121 1.369(12) . ?
C120 C125 1.376(12) . ?
C121 C122 1.385(12) . ?
C121 H121 0.9500 . ?
C122 C123 1.377(12) . ?
C122 H122 0.9500 . ?
C123 C124 1.376(11) . ?
C123 H123 0.9500 . ?
C124 C125 1.375(11) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 C33 95.92(14) . . ?
C8 O1 C11 117.6(2) . . ?
C12 N1 C13 126.8(3) . . ?
C12 N1 H1 116.6 . . ?
C13 N1 H1 116.6 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C61 S2 C35 103.89(15) . . ?
C38 N2 C39 129.2(3) . . ?
C38 N2 H2 115.4 . . ?
C39 N2 H2 115.4 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C59 S3 C85 102.06(14) . . ?
C64 N3 C65 128.8(3) . . ?
C64 N3 H3 115.6 . . ?
C65 N3 H3 115.6 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 S4 C87 99.31(15) . . ?
C90 N4 C91 128.5(3) . . ?
C90 N4 H4 115.8 . . ?
C91 N4 H4 115.8 . . ?
C1 C4 C2 108.7(3) . . ?
C1 C4 C3 108.5(3) . . ?
C2 C4 C3 108.7(3) . . ?
C1 C4 C5 110.7(3) . . ?
C2 C4 C5 112.0(3) . . ?
C3 C4 C5 108.2(3) . . ?
C34 O5 C37 111.8(2) . . ?
C10 C5 C6 117.4(3) . . ?
C10 C5 C4 123.0(3) . . ?
C6 C5 C4 119.6(3) . . ?
C7 C6 C5 122.3(3) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 S4 119.1(3) . . ?
C8 C7 S4 121.8(2) . . ?
O1 C8 C9 118.4(3) . . ?
O1 C8 C7 122.4(3) . . ?
C9 C8 C7 118.8(3) . . ?
C60 O9 C63 111.7(2) . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 S1 119.6(2) . . ?
C10 C9 S1 119.8(3) . . ?
C5 C10 C9 121.3(3) . . ?
C5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O1 C11 C12 110.6(2) . . ?
O1 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O2 C12 N1 125.3(3) . . ?
O2 C12 C11 117.9(3) . . ?
N1 C12 C11 116.8(3) . . ?
C86 O13 C89 112.0(2) . . ?
N1 C13 C14 121.0(3) . . ?
N1 C13 C18 120.1(3) . . ?
C14 C13 C18 118.9(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 C22 116.7(3) . . ?
C18 C17 C22 121.6(3) . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 C19 119.5(3) . . ?
C13 C18 C19 122.1(3) . . ?
O3 C19 C18 122.6(3) . . ?
O3 C19 C20 118.6(3) . . ?
C18 C19 C20 118.8(3) . . ?
C26 C20 C21 119.4(3) . . ?
C26 C20 C19 119.3(3) . . ?
C21 C20 C19 121.3(3) . . ?
C23 C21 C20 119.3(3) . . ?
C23 C21 C22 120.4(3) . . ?
C20 C21 C22 120.3(3) . . ?
O4 C22 C21 120.8(3) . . ?
O4 C22 C17 120.8(3) . . ?
C21 C22 C17 118.4(3) . . ?
C24 C23 C21 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C21 C23 H23 119.6 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C20 C26 C25 120.6(3) . . ?
C20 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 C29 115.8(5) . . ?
C28 C30 C31 112.4(3) . . ?
C29 C30 C31 109.3(4) . . ?
C28 C30 C27 106.7(4) . . ?
C29 C30 C27 103.1(5) . . ?
C31 C30 C27 108.9(3) . . ?
C28 C30 C29A 91.8(7) . . ?
C31 C30 C29A 103.3(9) . . ?
C27 C30 C29A 132.4(10) . . ?
C32 C31 C36 117.7(3) . . ?
C32 C31 C30 119.0(3) . . ?
C36 C31 C30 123.3(3) . . ?
C31 C32 C33 122.0(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 S1 119.3(3) . . ?
C34 C33 S1 121.3(3) . . ?
O5 C34 C35 119.7(3) . . ?
O5 C34 C33 120.8(3) . . ?
C35 C34 C33 119.4(3) . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 S2 120.4(3) . . ?
C36 C35 S2 119.4(3) . . ?
C31 C36 C35 121.4(3) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O5 C37 C38 108.4(3) . . ?
O5 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
O5 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O6 C38 N2 125.4(3) . . ?
O6 C38 C37 123.1(3) . . ?
N2 C38 C37 111.4(3) . . ?
N2 C39 C40 121.8(3) . . ?
N2 C39 C44 118.5(3) . . ?
C40 C39 C44 119.7(3) . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.9(3) . . ?
C42 C43 C48 117.3(3) . . ?
C44 C43 C48 121.7(3) . . ?
C43 C44 C39 118.5(3) . . ?
C43 C44 C45 119.6(3) . . ?
C39 C44 C45 121.9(3) . . ?
O7 C45 C46 118.5(3) . . ?
O7 C45 C44 123.0(3) . . ?
C46 C45 C44 118.5(3) . . ?
C47 C46 C52 119.9(3) . . ?
C47 C46 C45 121.5(3) . . ?
C52 C46 C45 118.6(3) . . ?
C46 C47 C49 120.0(3) . . ?
C46 C47 C48 121.0(3) . . ?
C49 C47 C48 119.0(3) . . ?
O8 C48 C47 121.4(3) . . ?
O8 C48 C43 121.3(3) . . ?
C47 C48 C43 117.3(3) . . ?
C50 C49 C47 119.5(3) . . ?
C50 C49 H49 120.3 . . ?
C47 C49 H49 120.3 . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 120.4(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C46 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
C46 C52 H52 120.2 . . ?
C56 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C56 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 H54A 109.5 . . ?
C56 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C56 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 C55 109.0(3) . . ?
C54 C56 C53 108.2(3) . . ?
C55 C56 C53 108.7(3) . . ?
C54 C56 C57 111.7(3) . . ?
C55 C56 C57 107.9(3) . . ?
C53 C56 C57 111.3(3) . . ?
C62 C57 C58 117.3(3) . . ?
C62 C57 C56 122.3(3) . . ?
C58 C57 C56 120.4(3) . . ?
C57 C58 C59 122.0(3) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 S3 118.6(2) . . ?
C60 C59 S3 121.2(2) . . ?
O9 C60 C61 120.3(3) . . ?
O9 C60 C59 121.2(3) . . ?
C61 C60 C59 118.6(3) . . ?
C60 C61 C62 120.2(3) . . ?
C60 C61 S2 120.1(2) . . ?
C62 C61 S2 119.3(2) . . ?
C57 C62 C61 121.4(3) . . ?
C57 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
O9 C63 C64 108.7(3) . . ?
O9 C63 H63A 110.0 . . ?
C64 C63 H63A 110.0 . . ?
O9 C63 H63B 110.0 . . ?
C64 C63 H63B 110.0 . . ?
H63A C63 H63B 108.3 . . ?
O10 C64 N3 124.4(3) . . ?
O10 C64 C63 122.8(3) . . ?
N3 C64 C63 112.7(3) . . ?
N3 C65 C66 121.2(3) . . ?
N3 C65 C70 119.4(3) . . ?
C66 C65 C70 119.4(3) . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C68 121.1(4) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C69 C68 C67 119.5(3) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C68 C69 C70 120.9(3) . . ?
C68 C69 C74 117.3(3) . . ?
C70 C69 C74 121.8(3) . . ?
C69 C70 C65 118.7(3) . . ?
C69 C70 C71 119.3(3) . . ?
C65 C70 C71 122.1(3) . . ?
O11 C71 C70 123.1(3) . . ?
O11 C71 C72 118.3(3) . . ?
C70 C71 C72 118.6(3) . . ?
C73 C72 C78 119.1(3) . . ?
C73 C72 C71 121.9(3) . . ?
C78 C72 C71 119.0(3) . . ?
C72 C73 C75 120.1(3) . . ?
C72 C73 C74 120.2(3) . . ?
C75 C73 C74 119.7(3) . . ?
O12 C74 C73 120.9(3) . . ?
O12 C74 C69 120.8(3) . . ?
C73 C74 C69 118.3(3) . . ?
C76 C75 C73 120.3(3) . . ?
C76 C75 H75 119.9 . . ?
C73 C75 H75 119.9 . . ?
C75 C76 C77 119.8(3) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C78 C77 C76 120.2(4) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C77 C78 C72 120.5(4) . . ?
C77 C78 H78 119.8 . . ?
C72 C78 H78 119.8 . . ?
C82 C79 H79A 109.5 . . ?
C82 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C82 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 C80 H80A 109.5 . . ?
C82 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C82 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C81 C82 C80 111.7(4) . . ?
C81 C82 C83 113.2(3) . . ?
C80 C82 C83 109.1(3) . . ?
C81 C82 C79 107.4(4) . . ?
C80 C82 C79 105.0(4) . . ?
C83 C82 C79 110.1(3) . . ?
C88 C83 C84 117.1(3) . . ?
C88 C83 C82 123.4(3) . . ?
C84 C83 C82 119.6(3) . . ?
C85 C84 C83 121.7(3) . . ?
C85 C84 H84 119.2 . . ?
C83 C84 H84 119.2 . . ?
C84 C85 C86 120.3(3) . . ?
C84 C85 S3 118.3(2) . . ?
C86 C85 S3 121.3(2) . . ?
O13 C86 C85 120.4(3) . . ?
O13 C86 C87 120.4(3) . . ?
C85 C86 C87 119.2(3) . . ?
C88 C87 C86 118.8(3) . . ?
C88 C87 S4 121.2(3) . . ?
C86 C87 S4 120.0(2) . . ?
C83 C88 C87 122.6(3) . . ?
C83 C88 H88 118.7 . . ?
C87 C88 H88 118.7 . . ?
O13 C89 C90 110.0(3) . . ?
O13 C89 H89A 109.7 . . ?
C90 C89 H89A 109.7 . . ?
O13 C89 H89B 109.7 . . ?
C90 C89 H89B 109.7 . . ?
H89A C89 H89B 108.2 . . ?
O14 C90 N4 126.1(3) . . ?
O14 C90 C89 119.1(3) . . ?
N4 C90 C89 114.6(3) . . ?
N4 C91 C92 120.6(3) . . ?
N4 C91 C96 120.1(3) . . ?
C92 C91 C96 119.3(3) . . ?
C93 C92 C91 120.1(4) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C94 C93 C92 121.0(4) . . ?
C94 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
C95 C94 C93 119.8(3) . . ?
C95 C94 H94 120.1 . . ?
C93 C94 H94 120.1 . . ?
C94 C95 C96 121.0(3) . . ?
C94 C95 C100 117.4(3) . . ?
C96 C95 C100 121.6(3) . . ?
C95 C96 C91 118.7(3) . . ?
C95 C96 C97 119.0(3) . . ?
C91 C96 C97 122.3(3) . . ?
O15 C97 C96 122.5(3) . . ?
O15 C97 C98 118.5(3) . . ?
C96 C97 C98 118.9(3) . . ?
C99 C98 C104 119.4(3) . . ?
C99 C98 C97 121.6(3) . . ?
C104 C98 C97 119.0(3) . . ?
C98 C99 C101 120.2(4) . . ?
C98 C99 C100 120.0(3) . . ?
C101 C99 C100 119.8(3) . . ?
O16 C100 C99 120.8(3) . . ?
O16 C100 C95 120.5(4) . . ?
C99 C100 C95 118.7(3) . . ?
C102 C101 C99 119.9(4) . . ?
C102 C101 H101 120.0 . . ?
C99 C101 H101 120.0 . . ?
C101 C102 C103 120.4(4) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 119.8 . . ?
C102 C103 C104 120.2(4) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C103 C104 C98 119.9(3) . . ?
C103 C104 H104 120.0 . . ?
C98 C104 H104 120.0 . . ?
C106 C105 H10A 109.5 . . ?
C106 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C106 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C107 C106 C111 118.0(4) . . ?
C107 C106 C105 118.7(4) . . ?
C111 C106 C105 123.3(4) . . ?
C106 C107 C108 120.6(4) . . ?
C106 C107 H107 119.7 . . ?
C108 C107 H107 119.7 . . ?
C109 C108 C107 119.0(4) . . ?
C109 C108 H108 120.5 . . ?
C107 C108 H108 120.5 . . ?
C110 C109 C108 119.2(5) . . ?
C110 C109 H109 120.4 . . ?
C108 C109 H109 120.4 . . ?
C111 C110 C109 121.8(5) . . ?
C111 C110 H110 119.1 . . ?
C109 C110 H110 119.1 . . ?
C110 C111 C106 121.4(4) . . ?
C110 C111 H111 119.3 . . ?
C106 C111 H111 119.3 . . ?
C113 C112 H11C 109.5 . . ?
C113 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C113 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C114 C113 C118 121.6(12) . . ?
C114 C113 C112 121.4(11) . . ?
C118 C113 C112 117.0(10) . . ?
C113 C114 C115 120.4(13) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C114 C115 C116 118.0(13) . . ?
C114 C115 H115 121.0 . . ?
C116 C115 H115 121.0 . . ?
C117 C116 C115 120.2(13) . . ?
C117 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C118 C117 C116 120.1(11) . . ?
C118 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C118 C113 119.6(12) . . ?
C117 C118 H118 120.2 . . ?
C113 C118 H118 120.2 . . ?
C120 C119 H11F 109.5 . . ?
C120 C119 H11G 109.5 . . ?
H11F C119 H11G 109.5 . . ?
C120 C119 H11H 109.5 . . ?
H11F C119 H11H 109.5 . . ?
H11G C119 H11H 109.5 . . ?
C121 C120 C125 123(3) . . ?
C121 C120 C119 117(2) . . ?
C125 C120 C119 119(2) . . ?
C120 C121 C122 122(3) . . ?
C120 C121 H121 118.9 . . ?
C122 C121 H121 118.9 . . ?
C123 C122 C121 114(3) . . ?
C123 C122 H122 122.9 . . ?
C121 C122 H122 122.9 . . ?
C124 C123 C122 122(2) . . ?
C124 C123 H123 118.8 . . ?
C122 C123 H123 118.8 . . ?
C125 C124 C123 123(2) . . ?
C125 C124 H124 118.7 . . ?
C123 C124 H124 118.7 . . ?
C124 C125 C120 114(2) . . ?
C124 C125 H125 122.9 . . ?
C120 C125 H125 122.9 . . ?
C30 C29A H29D 109.5 . . ?
C30 C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C30 C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?

_refine_diff_density_max         0.652
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_melt
_database_code_depnum_ccdc_archive 'CCDC 2338761'
loop_
_audit_author_name
_audit_author_address
'Liliana Dobrzanska'
;Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-06-10 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         ?
_chemical_formula_sum            'C104 H84 N4 O16 S4'
_chemical_formula_weight         1773.99

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

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

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

_cell_length_a                   13.5849(14)
_cell_length_b                   18.286(2)
_cell_length_c                   18.8373(16)
_cell_angle_alpha                76.759(9)
_cell_angle_beta                 71.398(9)
_cell_angle_gamma                83.702(9)
_cell_volume                     4313.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1621
_cell_measurement_theta_min      2.4670
_cell_measurement_theta_max      73.1000
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   0.591
_exptl_transmission_factor_max   2.036
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.615
_shelx_estimated_absorpt_T_min   0.81028
_shelx_estimated_absorpt_T_max   1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            60825
_diffrn_reflns_av_unetI/netI     0.3631
_diffrn_reflns_av_R_equivalents  0.4002
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         77.351
_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17234
_reflns_number_gt                4367
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_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)+(0.0227P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         17234
_refine_ls_number_parameters     1165
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.3457
_refine_ls_R_factor_gt           0.1022
_refine_ls_wR_factor_ref         0.2012
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_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
S1 S 0.12881(17) 0.10692(13) -0.07235(13) 0.0509(7) Uani 1 1 d . . . . .
O1 O 0.1378(5) 0.2690(4) -0.0771(3) 0.086(3) Uani 1 1 d . . . . .
N1 N 0.2416(5) 0.3441(4) -0.1988(4) 0.0427(19) Uani 1 1 d . . . . .
H1 H 0.186298 0.317209 -0.185842 0.051 Uiso 1 1 calc R U . . .
C1 C -0.3149(7) 0.1921(5) 0.1706(6) 0.076(3) Uani 1 1 d . . . . .
H1A H -0.278004 0.210987 0.199320 0.114 Uiso 1 1 calc R U . . .
H1B H -0.375546 0.165033 0.206343 0.114 Uiso 1 1 calc R U . . .
H1C H -0.337856 0.234503 0.136289 0.114 Uiso 1 1 calc R U . . .
S2 S 0.46652(17) 0.08505(13) 0.03732(14) 0.0499(7) Uani 1 1 d . . . . .
O2 O 0.3678(5) 0.3683(3) -0.1490(3) 0.0623(19) Uani 1 1 d . . . . .
N2 N 0.4238(5) 0.1901(4) -0.2515(4) 0.047(2) Uani 1 1 d . . . . .
H2 H 0.357363 0.181745 -0.239689 0.057 Uiso 1 1 calc R U . . .
C2 C -0.2974(7) 0.1170(5) 0.0731(5) 0.068(3) Uani 1 1 d . . . . .
H2A H -0.323121 0.162394 0.044123 0.103 Uiso 1 1 calc R U . . .
H2B H -0.355919 0.085696 0.105236 0.103 Uiso 1 1 calc R U . . .
H2C H -0.248428 0.088623 0.037479 0.103 Uiso 1 1 calc R U . . .
S3 S 0.32712(17) 0.33529(14) 0.16807(13) 0.0533(7) Uani 1 1 d . . . . .
O3 O 0.0784(4) 0.3078(3) -0.2229(3) 0.0573(18) Uani 1 1 d . . . . .
N3 N 0.3729(7) 0.1213(5) 0.3543(5) 0.088(3) Uani 1 1 d . . . . .
H3 H 0.423518 0.153046 0.338168 0.105 Uiso 1 1 calc R U . . .
C3 C -0.2163(7) 0.0688(5) 0.1770(5) 0.063(3) Uani 1 1 d . . . . .
H3A H -0.173636 0.033272 0.146718 0.095 Uiso 1 1 calc R U . . .
H3B H -0.280763 0.045261 0.211049 0.095 Uiso 1 1 calc R U . . .
H3C H -0.177839 0.082693 0.207682 0.095 Uiso 1 1 calc R U . . .
S4 S 0.00732(19) 0.36823(13) 0.03995(14) 0.0558(7) Uani 1 1 d . . . . .
O4 O 0.1890(4) 0.4773(3) -0.5090(3) 0.0510(17) Uani 1 1 d . . . . .
N4 N 0.2237(5) 0.5123(4) -0.0910(4) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.171476 0.482454 -0.078390 0.061 Uiso 1 1 calc R U . . .
C4 C -0.2424(6) 0.1391(5) 0.1235(5) 0.051(3) Uani 1 1 d . . . . .
O5 O 0.3483(4) 0.1361(3) -0.0783(3) 0.0425(15) Uani 1 1 d . . . . .
C5 C -0.1380(7) 0.1765(5) 0.0712(5) 0.047(2) Uani 1 1 d . . . . .
O6 O 0.5643(5) 0.1553(3) -0.2079(3) 0.0529(17) Uani 1 1 d . . . . .
C6 C -0.1149(7) 0.2490(5) 0.0704(5) 0.055(3) Uani 1 1 d . . . . .
H6 H -0.165359 0.278622 0.100904 0.065 Uiso 1 1 calc R U . . .
O7 O 0.2706(4) 0.1833(3) -0.3062(3) 0.0567(18) Uani 1 1 d . . . . .
C7 C -0.0198(8) 0.2791(5) 0.0261(5) 0.048(2) Uani 1 1 d . . . . .
O8 O 0.4529(4) 0.3774(3) -0.5669(3) 0.0546(17) Uani 1 1 d . . . . .
C8 C 0.0517(7) 0.2367(5) -0.0200(5) 0.042(2) Uani 1 1 d . . . . .
O9 O 0.3435(4) 0.1687(3) 0.1627(3) 0.0532(17) Uani 1 1 d . . . . .
C9 C 0.0338(6) 0.1642(5) -0.0198(5) 0.044(2) Uani 1 1 d . . . . .
O10 O 0.2582(5) 0.0734(4) 0.2997(4) 0.095(3) Uani 1 1 d . . . . .
C10 C -0.0641(6) 0.1347(5) 0.0264(5) 0.044(2) Uani 1 1 d . . . . .
H10 H -0.078666 0.085119 0.026424 0.052 Uiso 1 1 calc R U . . .
O11 O 0.5268(6) 0.1784(4) 0.3877(5) 0.102(3) Uani 1 1 d . . . . .
C11 C 0.2266(6) 0.2930(5) -0.0664(4) 0.046(2) Uani 1 1 d . . . . .
H11A H 0.269114 0.249087 -0.049340 0.055 Uiso 1 1 calc R U . . .
H11B H 0.205859 0.324498 -0.027355 0.055 Uiso 1 1 calc R U . . .
O12 O 0.4206(5) -0.0032(4) 0.6677(3) 0.0666(19) Uani 1 1 d . . . . .
C12 C 0.2878(7) 0.3381(4) -0.1433(5) 0.044(2) Uani 1 1 d . . . . .
O13 O 0.2171(4) 0.3947(3) 0.0486(3) 0.0489(16) Uani 1 1 d . . . . .
C13 C 0.2690(6) 0.3863(5) -0.2725(5) 0.044(2) Uani 1 1 d . . . . .
O14 O 0.3461(5) 0.5449(4) -0.0438(4) 0.081(2) Uani 1 1 d . . . . .
C14 C 0.3603(6) 0.4280(4) -0.3032(5) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.404991 0.426531 -0.273030 0.054 Uiso 1 1 calc R U . . .
O15 O 0.0625(5) 0.4768(3) -0.1236(3) 0.0576(18) Uani 1 1 d . . . . .
C15 C 0.3849(7) 0.4707(4) -0.3766(5) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.447143 0.497545 -0.396928 0.058 Uiso 1 1 calc R U . . .
O16 O 0.1817(4) 0.6547(3) -0.4030(3) 0.0548(17) Uani 1 1 d . . . . .
C16 C 0.3193(6) 0.4748(4) -0.4212(5) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.336027 0.505303 -0.471282 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2294(6) 0.4341(4) -0.3922(5) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.2032(6) 0.3897(5) -0.3170(4) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.1053(7) 0.3471(5) -0.2891(5) 0.046(2) Uani 1 1 d . . . . .
C20 C 0.0402(6) 0.3538(4) -0.3379(5) 0.042(2) Uani 1 1 d . . . . .
C21 C 0.0641(6) 0.3982(5) -0.4123(5) 0.045(2) Uani 1 1 d . . . . .
C22 C 0.1640(7) 0.4398(5) -0.4433(5) 0.046(2) Uani 1 1 d . . . . .
C23 C 0.0021(6) 0.4030(5) -0.4575(5) 0.049(2) Uani 1 1 d . . . . .
H23 H 0.021118 0.433327 -0.507681 0.058 Uiso 1 1 calc R U . . .
C24 C -0.0895(7) 0.3636(5) -0.4304(5) 0.057(3) Uani 1 1 d . . . . .
H24 H -0.133547 0.366489 -0.461370 0.069 Uiso 1 1 calc R U . . .
C25 C -0.1141(7) 0.3201(5) -0.3568(5) 0.061(3) Uani 1 1 d . . . . .
H25 H -0.176071 0.292847 -0.337577 0.073 Uiso 1 1 calc R U . . .
C26 C -0.0516(7) 0.3151(5) -0.3108(5) 0.055(3) Uani 1 1 d . . . . .
H26 H -0.071199 0.285250 -0.260419 0.066 Uiso 1 1 calc R U . . .
C27 C 0.0213(6) -0.0780(5) 0.2067(5) 0.065(3) Uani 1 1 d . . . . .
H27A H -0.007314 -0.030164 0.221346 0.098 Uiso 1 1 calc R U . . .
H27B H -0.006269 -0.119633 0.249620 0.098 Uiso 1 1 calc R U . . .
H27C H 0.001501 -0.082964 0.162387 0.098 Uiso 1 1 calc R U . . .
C28 C 0.1849(8) -0.1513(5) 0.1519(6) 0.083(4) Uani 1 1 d . . . . .
H28A H 0.151953 -0.154514 0.113515 0.124 Uiso 1 1 calc R U . . .
H28B H 0.170265 -0.196234 0.193049 0.124 Uiso 1 1 calc R U . . .
H28C H 0.260219 -0.147943 0.127970 0.124 Uiso 1 1 calc R U . . .
C29 C 0.1743(7) -0.0856(5) 0.2555(5) 0.069(3) Uani 1 1 d . . . . .
H29A H 0.250288 -0.089967 0.241455 0.104 Uiso 1 1 calc R U . . .
H29B H 0.144845 -0.130092 0.293839 0.104 Uiso 1 1 calc R U . . .
H29C H 0.149438 -0.040476 0.276782 0.104 Uiso 1 1 calc R U . . .
C30 C 0.1409(6) -0.0801(5) 0.1858(5) 0.050(3) Uani 1 1 d . . . . .
C31 C 0.1875(6) -0.0134(4) 0.1201(5) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.1421(7) 0.0166(5) 0.0642(5) 0.049(2) Uani 1 1 d . . . . .
H32 H 0.075303 0.000979 0.069536 0.059 Uiso 1 1 calc R U . . .
C33 C 0.1911(6) 0.0699(4) -0.0008(4) 0.035(2) Uani 1 1 d . . . . .
C34 C 0.2927(6) 0.0890(4) -0.0112(5) 0.037(2) Uani 1 1 d . . . . .
C35 C 0.3367(6) 0.0620(5) 0.0479(5) 0.051(3) Uani 1 1 d . . . . .
C36 C 0.2855(6) 0.0107(4) 0.1117(5) 0.044(2) Uani 1 1 d . . . . .
H36 H 0.317420 -0.008629 0.150699 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4053(6) 0.0951(5) -0.1358(5) 0.049(2) Uani 1 1 d . . . . .
H37A H 0.357036 0.073196 -0.154245 0.059 Uiso 1 1 calc R U . . .
H37B H 0.448010 0.053789 -0.114592 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4753(8) 0.1505(5) -0.2016(5) 0.048(2) Uani 1 1 d . . . . .
C39 C 0.4663(6) 0.2422(5) -0.3192(5) 0.044(2) Uani 1 1 d . . . . .
C40 C 0.5598(6) 0.2769(5) -0.3315(5) 0.057(3) Uani 1 1 d . . . . .
H40 H 0.595038 0.264625 -0.293932 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6006(7) 0.3295(5) -0.3992(5) 0.057(3) Uani 1 1 d . . . . .
H41 H 0.660731 0.355514 -0.405950 0.069 Uiso 1 1 calc R U . . .
C42 C 0.5532(6) 0.3434(5) -0.4564(5) 0.046(2) Uani 1 1 d . . . . .
H42 H 0.583967 0.376354 -0.503624 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4625(6) 0.3102(4) -0.4454(5) 0.041(2) Uani 1 1 d . . . . .
C44 C 0.4163(6) 0.2597(5) -0.3772(5) 0.041(2) Uani 1 1 d . . . . .
C45 C 0.3184(6) 0.2255(5) -0.3680(5) 0.043(2) Uani 1 1 d . . . . .
C46 C 0.2739(7) 0.2415(5) -0.4320(5) 0.044(2) Uani 1 1 d . . . . .
C47 C 0.3199(7) 0.2907(5) -0.4991(5) 0.048(2) Uani 1 1 d . . . . .
C48 C 0.4142(7) 0.3298(5) -0.5080(5) 0.046(2) Uani 1 1 d . . . . .
C49 C 0.2787(7) 0.3041(5) -0.5591(5) 0.054(3) Uani 1 1 d . . . . .
H49 H 0.311647 0.337136 -0.605709 0.065 Uiso 1 1 calc R U . . .
C50 C 0.1880(8) 0.2688(5) -0.5513(6) 0.065(3) Uani 1 1 d . . . . .
H50 H 0.157978 0.278970 -0.591850 0.078 Uiso 1 1 calc R U . . .
C51 C 0.1431(7) 0.2192(5) -0.4842(6) 0.061(3) Uani 1 1 d . . . . .
H51 H 0.083659 0.193386 -0.479468 0.073 Uiso 1 1 calc R U . . .
C52 C 0.1826(7) 0.2069(5) -0.4251(6) 0.053(3) Uani 1 1 d . . . . .
H52 H 0.148531 0.174517 -0.378349 0.064 Uiso 1 1 calc R U . . .
C53 C 0.6183(6) 0.3308(5) -0.1790(5) 0.053(3) Uani 1 1 d . . . . .
H53A H 0.651052 0.280320 -0.178749 0.080 Uiso 1 1 calc R U . . .
H53B H 0.661286 0.366735 -0.221656 0.080 Uiso 1 1 calc R U . . .
H53C H 0.549205 0.331085 -0.184930 0.080 Uiso 1 1 calc R U . . .
C54 C 0.7154(6) 0.3378(5) -0.0871(5) 0.055(3) Uani 1 1 d . . . . .
H54A H 0.711619 0.357695 -0.042246 0.082 Uiso 1 1 calc R U . . .
H54B H 0.770164 0.362497 -0.131490 0.082 Uiso 1 1 calc R U . . .
H54C H 0.731266 0.283475 -0.077095 0.082 Uiso 1 1 calc R U . . .
C55 C 0.5766(6) 0.4373(4) -0.1128(5) 0.055(3) Uani 1 1 d . . . . .
H55A H 0.504220 0.444693 -0.113130 0.083 Uiso 1 1 calc R U . . .
H55B H 0.621783 0.465217 -0.160889 0.083 Uiso 1 1 calc R U . . .
H55C H 0.583732 0.455726 -0.069762 0.083 Uiso 1 1 calc R U . . .
C56 C 0.6082(6) 0.3531(4) -0.1041(4) 0.038(2) Uani 1 1 d . . . . .
C57 C 0.5283(6) 0.3060(4) -0.0357(5) 0.038(2) Uani 1 1 d . . . . .
C58 C 0.4659(6) 0.3359(5) 0.0251(5) 0.043(2) Uani 1 1 d . . . . .
H58 H 0.466464 0.388485 0.021811 0.052 Uiso 1 1 calc R U . . .
C59 C 0.4009(6) 0.2921(5) 0.0922(4) 0.041(2) Uani 1 1 d . . . . .
C60 C 0.4005(6) 0.2153(5) 0.0953(5) 0.042(2) Uani 1 1 d . . . . .
C61 C 0.4573(6) 0.1838(5) 0.0342(5) 0.046(2) Uani 1 1 d . . . . .
C62 C 0.5211(6) 0.2298(4) -0.0328(4) 0.040(2) Uani 1 1 d . . . . .
H62 H 0.558770 0.208562 -0.075730 0.049 Uiso 1 1 calc R U . . .
C63 C 0.4040(7) 0.1468(5) 0.2142(5) 0.069(3) Uani 1 1 d . . . . .
H63A H 0.434293 0.191535 0.219115 0.083 Uiso 1 1 calc R U . . .
H63B H 0.461605 0.111549 0.194394 0.083 Uiso 1 1 calc R U . . .
C64 C 0.3330(10) 0.1083(7) 0.2932(7) 0.099(4) Uani 1 1 d . U . . .
C65 C 0.3424(9) 0.0907(6) 0.4345(6) 0.073(3) Uani 1 1 d . . . . .
C66 C 0.2511(8) 0.0503(6) 0.4632(6) 0.074(3) Uani 1 1 d . . . . .
H66 H 0.209376 0.048878 0.431606 0.089 Uiso 1 1 calc R U . . .
C67 C 0.2243(8) 0.0135(6) 0.5367(6) 0.068(3) Uani 1 1 d . . . . .
H67 H 0.159591 -0.010391 0.557408 0.082 Uiso 1 1 calc R U . . .
C68 C 0.2848(7) 0.0087(5) 0.5833(5) 0.053(3) Uani 1 1 d . . . . .
H68 H 0.264467 -0.020422 0.633948 0.064 Uiso 1 1 calc R U . . .
C69 C 0.3788(7) 0.0478(5) 0.5548(5) 0.046(2) Uani 1 1 d . . . . .
C70 C 0.4060(8) 0.0920(5) 0.4811(6) 0.061(3) Uani 1 1 d . . . . .
C71 C 0.4981(9) 0.1378(6) 0.4544(7) 0.076(3) Uani 1 1 d . . . . .
C72 C 0.5612(7) 0.1327(5) 0.5053(6) 0.060(3) Uani 1 1 d . . . . .
C73 C 0.5410(7) 0.0865(5) 0.5785(6) 0.058(3) Uani 1 1 d . . . . .
C74 C 0.4425(7) 0.0420(5) 0.6058(5) 0.059(3) Uani 1 1 d . . . . .
C75 C 0.5990(9) 0.0794(8) 0.6266(7) 0.115(5) Uani 1 1 d . . . . .
H75 H 0.583772 0.045913 0.675070 0.138 Uiso 1 1 calc R U . . .
C76 C 0.6857(10) 0.1277(8) 0.5968(8) 0.113(5) Uani 1 1 d . . . . .
H76 H 0.727893 0.130107 0.627825 0.135 Uiso 1 1 calc R U . . .
C77 C 0.7081(10) 0.1706(7) 0.5233(8) 0.094(4) Uani 1 1 d . . . . .
H77 H 0.770498 0.197354 0.503934 0.113 Uiso 1 1 calc R U . . .
C78 C 0.6485(9) 0.1773(6) 0.4773(7) 0.085(4) Uani 1 1 d . . . . .
H78 H 0.664457 0.210359 0.428534 0.102 Uiso 1 1 calc R U . . .
C79 C 0.0083(7) 0.1771(5) 0.3783(5) 0.062(3) Uani 1 1 d . . . . .
H79A H 0.083540 0.171098 0.369755 0.092 Uiso 1 1 calc R U . . .
H79B H -0.026160 0.134423 0.416866 0.092 Uiso 1 1 calc R U . . .
H79C H -0.017609 0.223861 0.396317 0.092 Uiso 1 1 calc R U . . .
C80 C -0.1315(6) 0.1882(5) 0.3170(5) 0.057(3) Uani 1 1 d . . . . .
H80A H -0.157709 0.236125 0.332470 0.086 Uiso 1 1 calc R U . . .
H80B H -0.165266 0.146685 0.357743 0.086 Uiso 1 1 calc R U . . .
H80C H -0.146975 0.187032 0.269934 0.086 Uiso 1 1 calc R U . . .
C81 C 0.0274(7) 0.1073(5) 0.2738(5) 0.059(3) Uani 1 1 d . . . . .
H81A H 0.006737 0.107279 0.228494 0.089 Uiso 1 1 calc R U . . .
H81B H -0.001229 0.063786 0.314031 0.089 Uiso 1 1 calc R U . . .
H81C H 0.103368 0.104322 0.260420 0.089 Uiso 1 1 calc R U . . .
C82 C -0.0148(6) 0.1802(5) 0.3030(5) 0.047(3) Uani 1 1 d . . . . .
C83 C 0.0416(7) 0.2468(5) 0.2417(5) 0.043(2) Uani 1 1 d . . . . .
C84 C 0.1419(7) 0.2654(5) 0.2346(5) 0.050(2) Uani 1 1 d . . . . .
H84 H 0.172117 0.241343 0.273471 0.060 Uiso 1 1 calc R U . . .
C85 C 0.1986(6) 0.3164(5) 0.1743(5) 0.047(2) Uani 1 1 d . . . . .
C86 C 0.1575(6) 0.3492(5) 0.1150(5) 0.040(2) Uani 1 1 d . . . . .
C87 C 0.0572(6) 0.3315(4) 0.1194(5) 0.037(2) Uani 1 1 d . . . . .
C88 C 0.0022(6) 0.2819(5) 0.1828(5) 0.046(2) Uani 1 1 d . . . . .
H88 H -0.066285 0.271285 0.186336 0.055 Uiso 1 1 calc R U . . .
C89 C 0.2055(6) 0.4728(5) 0.0452(5) 0.046(2) Uani 1 1 d . . . . .
H89A H 0.231355 0.485515 0.084216 0.056 Uiso 1 1 calc R U . . .
H89B H 0.131064 0.488783 0.055936 0.056 Uiso 1 1 calc R U . . .
C90 C 0.2670(7) 0.5140(5) -0.0347(5) 0.051(2) Uani 1 1 d . . . . .
C91 C 0.2543(7) 0.5531(5) -0.1660(5) 0.049(2) Uani 1 1 d . . . . .
C92 C 0.3515(6) 0.5876(5) -0.1959(5) 0.052(3) Uani 1 1 d . . . . .
H92 H 0.397392 0.581900 -0.165924 0.062 Uiso 1 1 calc R U . . .
C93 C 0.3783(7) 0.6301(5) -0.2703(5) 0.055(3) Uani 1 1 d . . . . .
H93 H 0.442913 0.654145 -0.290207 0.066 Uiso 1 1 calc R U . . .
C94 C 0.3145(6) 0.6388(5) -0.3164(5) 0.053(3) Uani 1 1 d . . . . .
H94 H 0.335756 0.667937 -0.367076 0.063 Uiso 1 1 calc R U . . .
C95 C 0.2201(6) 0.6049(5) -0.2885(5) 0.045(2) Uani 1 1 d . . . . .
C96 C 0.1914(6) 0.5580(5) -0.2130(5) 0.044(2) Uani 1 1 d . . . . .
C97 C 0.0933(7) 0.5171(5) -0.1872(5) 0.044(2) Uani 1 1 d . . . . .
C98 C 0.0295(6) 0.5272(5) -0.2407(5) 0.039(2) Uani 1 1 d . . . . .
C99 C 0.0552(7) 0.5753(5) -0.3105(5) 0.044(2) Uani 1 1 d . . . . .
C100 C 0.1545(7) 0.6151(5) -0.3394(5) 0.050(2) Uani 1 1 d . . . . .
C101 C -0.0600(7) 0.4848(5) -0.2169(5) 0.050(2) Uani 1 1 d . . . . .
H101 H -0.076353 0.448900 -0.170002 0.060 Uiso 1 1 calc R U . . .
C102 C -0.1245(7) 0.4965(5) -0.2636(5) 0.055(3) Uani 1 1 d . . . . .
H102 H -0.184984 0.468012 -0.248308 0.066 Uiso 1 1 calc R U . . .
C103 C -0.1017(7) 0.5485(5) -0.3314(5) 0.063(3) Uani 1 1 d . . . . .
H103 H -0.147410 0.557850 -0.361829 0.075 Uiso 1 1 calc R U . . .
C104 C -0.0096(7) 0.5875(5) -0.3549(5) 0.051(3) Uani 1 1 d . . . . .
H104 H 0.007822 0.622868 -0.402207 0.061 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 C9 1.763(9) . ?
S1 C33 1.782(8) . ?
O1 C8 1.390(9) . ?
O1 C11 1.413(9) . ?
N1 C12 1.359(10) . ?
N1 C13 1.380(10) . ?
N1 H1 0.8800 . ?
C1 C4 1.524(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
S2 C61 1.785(9) . ?
S2 C35 1.796(8) . ?
O2 C12 1.236(9) . ?
N2 C38 1.375(10) . ?
N2 C39 1.400(10) . ?
N2 H2 0.8800 . ?
C2 C4 1.523(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S3 C59 1.762(9) . ?
S3 C85 1.779(8) . ?
O3 C19 1.250(9) . ?
N3 C65 1.426(12) . ?
N3 C64 1.492(14) . ?
N3 H3 0.8800 . ?
C3 C4 1.526(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
S4 C87 1.799(8) . ?
S4 C7 1.802(9) . ?
O4 C22 1.229(9) . ?
N4 C90 1.374(10) . ?
N4 C91 1.391(10) . ?
N4 H4 0.8800 . ?
C4 C5 1.569(11) . ?
O5 C34 1.394(9) . ?
O5 C37 1.429(9) . ?
C5 C10 1.374(11) . ?
C5 C6 1.393(10) . ?
O6 C38 1.188(9) . ?
C6 C7 1.388(12) . ?
C6 H6 0.9500 . ?
O7 C45 1.261(9) . ?
C7 C8 1.381(12) . ?
O8 C48 1.244(9) . ?
C8 C9 1.373(10) . ?
O9 C60 1.400(9) . ?
O9 C63 1.427(9) . ?
C9 C10 1.421(10) . ?
O10 C64 1.219(13) . ?
C10 H10 0.9500 . ?
O11 C71 1.267(11) . ?
C11 C12 1.518(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C74 1.235(10) . ?
O13 C86 1.393(9) . ?
O13 C89 1.409(9) . ?
C13 C18 1.397(11) . ?
C13 C14 1.414(10) . ?
O14 C90 1.215(9) . ?
C14 C15 1.379(10) . ?
C14 H14 0.9500 . ?
O15 C97 1.223(9) . ?
C15 C16 1.392(10) . ?
C15 H15 0.9500 . ?
O16 C100 1.214(9) . ?
C16 C17 1.390(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(10) . ?
C17 C22 1.484(11) . ?
C18 C19 1.499(10) . ?
C19 C20 1.443(11) . ?
C20 C26 1.392(10) . ?
C20 C21 1.406(11) . ?
C21 C23 1.359(11) . ?
C21 C22 1.510(11) . ?
C23 C24 1.397(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.544(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.558(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.498(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.548(10) . ?
C31 C32 1.365(11) . ?
C31 C36 1.399(10) . ?
C32 C33 1.403(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(10) . ?
C34 C35 1.396(11) . ?
C35 C36 1.380(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.534(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 C40 1.411(10) . ?
C39 C44 1.421(11) . ?
C40 C41 1.400(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.369(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.403(10) . ?
C43 C48 1.483(11) . ?
C44 C45 1.476(11) . ?
C45 C46 1.472(11) . ?
C46 C47 1.378(11) . ?
C46 C52 1.410(11) . ?
C47 C49 1.376(11) . ?
C47 C48 1.481(11) . ?
C49 C50 1.404(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.347(12) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C56 1.517(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.571(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.539(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.545(10) . ?
C57 C58 1.377(11) . ?
C57 C62 1.395(9) . ?
C58 C59 1.413(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.392(10) . ?
C60 C61 1.375(11) . ?
C61 C62 1.425(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.547(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C65 C66 1.402(13) . ?
C65 C70 1.421(14) . ?
C66 C67 1.344(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.365(12) . ?
C67 H67 0.9500 . ?
C68 C69 1.421(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(11) . ?
C69 C74 1.465(12) . ?
C70 C71 1.468(13) . ?
C71 C72 1.458(14) . ?
C72 C78 1.402(12) . ?
C72 C73 1.403(13) . ?
C73 C75 1.355(13) . ?
C73 C74 1.524(12) . ?
C75 C76 1.436(15) . ?
C75 H75 0.9500 . ?
C76 C77 1.383(16) . ?
C76 H76 0.9500 . ?
C77 C78 1.343(15) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C82 1.535(11) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C82 1.519(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.543(11) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.549(10) . ?
C83 C88 1.380(10) . ?
C83 C84 1.398(11) . ?
C84 C85 1.367(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.392(11) . ?
C86 C87 1.407(10) . ?
C87 C88 1.375(10) . ?
C88 H88 0.9500 . ?
C89 C90 1.531(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C91 C96 1.399(11) . ?
C91 C92 1.415(10) . ?
C92 C93 1.392(11) . ?
C92 H92 0.9500 . ?
C93 C94 1.385(11) . ?
C93 H93 0.9500 . ?
C94 C95 1.378(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.439(11) . ?
C95 C100 1.475(11) . ?
C96 C97 1.486(10) . ?
C97 C98 1.495(11) . ?
C98 C99 1.369(11) . ?
C98 C101 1.408(11) . ?
C99 C104 1.366(11) . ?
C99 C100 1.487(11) . ?
C101 C102 1.397(11) . ?
C101 H101 0.9500 . ?
C102 C103 1.374(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.403(11) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?

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
C9 S1 C33 97.2(4) . . ?
C8 O1 C11 126.5(6) . . ?
C12 N1 C13 129.2(7) . . ?
C12 N1 H1 115.4 . . ?
C13 N1 H1 115.4 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C61 S2 C35 104.1(4) . . ?
C38 N2 C39 126.7(7) . . ?
C38 N2 H2 116.6 . . ?
C39 N2 H2 116.6 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C59 S3 C85 101.2(4) . . ?
C65 N3 C64 130.4(10) . . ?
C65 N3 H3 114.8 . . ?
C64 N3 H3 114.8 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C87 S4 C7 96.9(4) . . ?
C90 N4 C91 126.3(7) . . ?
C90 N4 H4 116.9 . . ?
C91 N4 H4 116.9 . . ?
C2 C4 C1 108.6(8) . . ?
C2 C4 C3 109.4(7) . . ?
C1 C4 C3 109.6(8) . . ?
C2 C4 C5 108.8(7) . . ?
C1 C4 C5 112.1(7) . . ?
C3 C4 C5 108.3(7) . . ?
C34 O5 C37 112.0(6) . . ?
C10 C5 C6 118.3(8) . . ?
C10 C5 C4 118.7(8) . . ?
C6 C5 C4 123.0(9) . . ?
C7 C6 C5 121.5(10) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 118.8(8) . . ?
C8 C7 S4 123.8(7) . . ?
C6 C7 S4 117.1(8) . . ?
C9 C8 C7 121.8(8) . . ?
C9 C8 O1 116.4(9) . . ?
C7 C8 O1 121.0(8) . . ?
C60 O9 C63 109.9(6) . . ?
C8 C9 C10 118.0(8) . . ?
C8 C9 S1 122.1(7) . . ?
C10 C9 S1 119.9(6) . . ?
C5 C10 C9 121.4(8) . . ?
C5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O1 C11 C12 106.6(7) . . ?
O1 C11 H11A 110.4 . . ?
C12 C11 H11A 110.4 . . ?
O1 C11 H11B 110.4 . . ?
C12 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
O2 C12 N1 127.0(8) . . ?
O2 C12 C11 119.7(8) . . ?
N1 C12 C11 113.2(7) . . ?
C86 O13 C89 116.6(6) . . ?
N1 C13 C18 119.0(7) . . ?
N1 C13 C14 121.8(8) . . ?
C18 C13 C14 119.2(7) . . ?
C15 C14 C13 120.5(8) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.7(8) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.3(8) . . ?
C16 C17 C22 117.0(7) . . ?
C18 C17 C22 122.7(7) . . ?
C13 C18 C17 119.6(7) . . ?
C13 C18 C19 122.7(7) . . ?
C17 C18 C19 117.7(7) . . ?
O3 C19 C20 120.0(7) . . ?
O3 C19 C18 120.1(7) . . ?
C20 C19 C18 119.8(7) . . ?
C26 C20 C21 117.3(8) . . ?
C26 C20 C19 119.3(7) . . ?
C21 C20 C19 123.3(7) . . ?
C23 C21 C20 122.3(8) . . ?
C23 C21 C22 119.4(8) . . ?
C20 C21 C22 118.2(8) . . ?
O4 C22 C17 121.9(8) . . ?
O4 C22 C21 120.0(8) . . ?
C17 C22 C21 118.1(7) . . ?
C21 C23 C24 120.2(8) . . ?
C21 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 117.9(8) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C26 C25 C24 122.1(8) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C20 120.1(8) . . ?
C25 C26 H26 119.9 . . ?
C20 C26 H26 119.9 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C27 110.9(8) . . ?
C29 C30 C31 113.6(7) . . ?
C27 C30 C31 111.2(7) . . ?
C29 C30 C28 108.1(8) . . ?
C27 C30 C28 108.2(7) . . ?
C31 C30 C28 104.4(7) . . ?
C32 C31 C36 118.3(7) . . ?
C32 C31 C30 122.1(7) . . ?
C36 C31 C30 119.2(8) . . ?
C31 C32 C33 122.1(8) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 118.8(8) . . ?
C34 C33 S1 120.7(6) . . ?
C32 C33 S1 120.3(6) . . ?
O5 C34 C35 120.0(7) . . ?
O5 C34 C33 121.0(7) . . ?
C35 C34 C33 118.9(7) . . ?
C36 C35 C34 120.2(7) . . ?
C36 C35 S2 118.8(7) . . ?
C34 C35 S2 120.6(6) . . ?
C35 C36 C31 121.2(8) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
O5 C37 C38 107.4(7) . . ?
O5 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O5 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
O6 C38 N2 125.9(8) . . ?
O6 C38 C37 121.8(8) . . ?
N2 C38 C37 112.3(7) . . ?
N2 C39 C40 120.8(8) . . ?
N2 C39 C44 120.1(7) . . ?
C40 C39 C44 119.1(8) . . ?
C41 C40 C39 120.0(9) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 119.9(8) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.7(8) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 121.3(8) . . ?
C42 C43 C48 117.7(7) . . ?
C44 C43 C48 121.0(7) . . ?
C43 C44 C39 118.8(7) . . ?
C43 C44 C45 119.2(7) . . ?
C39 C44 C45 122.0(7) . . ?
O7 C45 C46 118.6(7) . . ?
O7 C45 C44 121.7(8) . . ?
C46 C45 C44 119.7(8) . . ?
C47 C46 C52 118.8(8) . . ?
C47 C46 C45 120.9(8) . . ?
C52 C46 C45 120.3(8) . . ?
C49 C47 C46 120.4(8) . . ?
C49 C47 C48 119.0(8) . . ?
C46 C47 C48 120.6(8) . . ?
O8 C48 C47 121.0(8) . . ?
O8 C48 C43 120.7(7) . . ?
C47 C48 C43 118.3(7) . . ?
C47 C49 C50 119.9(8) . . ?
C47 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 119.3(9) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C52 C51 C50 120.8(9) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C46 120.8(9) . . ?
C51 C52 H52 119.6 . . ?
C46 C52 H52 119.6 . . ?
C56 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C56 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 H54A 109.5 . . ?
C56 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C56 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 C55 107.7(7) . . ?
C53 C56 C57 112.0(6) . . ?
C55 C56 C57 110.9(7) . . ?
C53 C56 C54 109.3(7) . . ?
C55 C56 C54 110.5(6) . . ?
C57 C56 C54 106.5(6) . . ?
C58 C57 C62 118.0(7) . . ?
C58 C57 C56 122.1(7) . . ?
C62 C57 C56 119.8(8) . . ?
C57 C58 C59 123.1(8) . . ?
C57 C58 H58 118.5 . . ?
C59 C58 H58 118.5 . . ?
C60 C59 C58 117.4(8) . . ?
C60 C59 S3 123.0(6) . . ?
C58 C59 S3 119.6(7) . . ?
C61 C60 C59 121.3(8) . . ?
C61 C60 O9 119.1(8) . . ?
C59 C60 O9 119.5(8) . . ?
C60 C61 C62 119.7(8) . . ?
C60 C61 S2 123.2(7) . . ?
C62 C61 S2 116.8(7) . . ?
C57 C62 C61 120.2(8) . . ?
C57 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
O9 C63 C64 108.8(7) . . ?
O9 C63 H63A 109.9 . . ?
C64 C63 H63A 109.9 . . ?
O9 C63 H63B 109.9 . . ?
C64 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
O10 C64 N3 128.9(12) . . ?
O10 C64 C63 122.0(12) . . ?
N3 C64 C63 109.1(10) . . ?
C66 C65 C70 121.2(9) . . ?
C66 C65 N3 115.5(11) . . ?
C70 C65 N3 122.8(10) . . ?
C67 C66 C65 118.2(10) . . ?
C67 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
C66 C67 C68 123.6(10) . . ?
C66 C67 H67 118.2 . . ?
C68 C67 H67 118.2 . . ?
C67 C68 C69 119.0(8) . . ?
C67 C68 H68 120.5 . . ?
C69 C68 H68 120.5 . . ?
C70 C69 C68 119.8(9) . . ?
C70 C69 C74 122.1(9) . . ?
C68 C69 C74 118.1(7) . . ?
C69 C70 C65 117.9(9) . . ?
C69 C70 C71 119.6(10) . . ?
C65 C70 C71 122.5(9) . . ?
O11 C71 C72 119.4(10) . . ?
O11 C71 C70 122.1(11) . . ?
C72 C71 C70 118.4(9) . . ?
C78 C72 C73 118.9(11) . . ?
C78 C72 C71 116.3(10) . . ?
C73 C72 C71 124.8(9) . . ?
C75 C73 C72 126.3(10) . . ?
C75 C73 C74 118.2(10) . . ?
C72 C73 C74 115.5(9) . . ?
O12 C74 C69 119.7(8) . . ?
O12 C74 C73 120.5(9) . . ?
C69 C74 C73 119.5(8) . . ?
C73 C75 C76 113.1(11) . . ?
C73 C75 H75 123.4 . . ?
C76 C75 H75 123.4 . . ?
C77 C76 C75 120.4(11) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C78 C77 C76 125.0(12) . . ?
C78 C77 H77 117.5 . . ?
C76 C77 H77 117.5 . . ?
C77 C78 C72 116.1(12) . . ?
C77 C78 H78 122.0 . . ?
C72 C78 H78 122.0 . . ?
C82 C79 H79A 109.5 . . ?
C82 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C82 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 C80 H80A 109.5 . . ?
C82 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C82 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 C79 109.2(7) . . ?
C80 C82 C81 109.4(7) . . ?
C79 C82 C81 109.6(7) . . ?
C80 C82 C83 111.4(7) . . ?
C79 C82 C83 109.4(7) . . ?
C81 C82 C83 107.9(7) . . ?
C88 C83 C84 116.2(8) . . ?
C88 C83 C82 120.4(7) . . ?
C84 C83 C82 122.4(8) . . ?
C85 C84 C83 123.1(8) . . ?
C85 C84 H84 118.5 . . ?
C83 C84 H84 118.5 . . ?
C84 C85 C86 119.0(7) . . ?
C84 C85 S3 120.5(7) . . ?
C86 C85 S3 120.3(6) . . ?
C85 C86 O13 120.9(7) . . ?
C85 C86 C87 119.7(7) . . ?
O13 C86 C87 119.1(8) . . ?
C88 C87 C86 118.6(8) . . ?
C88 C87 S4 121.3(6) . . ?
C86 C87 S4 119.9(6) . . ?
C87 C88 C83 123.2(8) . . ?
C87 C88 H88 118.4 . . ?
C83 C88 H88 118.4 . . ?
O13 C89 C90 109.3(7) . . ?
O13 C89 H89A 109.8 . . ?
C90 C89 H89A 109.8 . . ?
O13 C89 H89B 109.8 . . ?
C90 C89 H89B 109.8 . . ?
H89A C89 H89B 108.3 . . ?
O14 C90 N4 125.8(8) . . ?
O14 C90 C89 120.2(8) . . ?
N4 C90 C89 114.0(8) . . ?
N4 C91 C96 120.3(7) . . ?
N4 C91 C92 120.0(8) . . ?
C96 C91 C92 119.6(8) . . ?
C93 C92 C91 118.6(8) . . ?
C93 C92 H92 120.7 . . ?
C91 C92 H92 120.7 . . ?
C94 C93 C92 122.6(8) . . ?
C94 C93 H93 118.7 . . ?
C92 C93 H93 118.7 . . ?
C95 C94 C93 119.7(8) . . ?
C95 C94 H94 120.2 . . ?
C93 C94 H94 120.2 . . ?
C94 C95 C96 119.5(8) . . ?
C94 C95 C100 118.1(8) . . ?
C96 C95 C100 122.3(7) . . ?
C91 C96 C95 119.8(7) . . ?
C91 C96 C97 122.1(8) . . ?
C95 C96 C97 118.1(8) . . ?
O15 C97 C96 122.3(8) . . ?
O15 C97 C98 119.2(8) . . ?
C96 C97 C98 118.5(7) . . ?
C99 C98 C101 119.8(8) . . ?
C99 C98 C97 122.5(8) . . ?
C101 C98 C97 117.6(8) . . ?
C104 C99 C98 120.7(8) . . ?
C104 C99 C100 118.9(8) . . ?
C98 C99 C100 120.4(8) . . ?
O16 C100 C95 120.5(8) . . ?
O16 C100 C99 121.5(8) . . ?
C95 C100 C99 118.0(8) . . ?
C102 C101 C98 118.8(8) . . ?
C102 C101 H101 120.6 . . ?
C98 C101 H101 120.6 . . ?
C103 C102 C101 120.9(8) . . ?
C103 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
C102 C103 C104 118.8(9) . . ?
C102 C103 H103 120.6 . . ?
C104 C103 H103 120.6 . . ?
C99 C104 C103 120.7(8) . . ?
C99 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?

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
C2 C4 C5 C10 -61.1(10) . . . . ?
C1 C4 C5 C10 178.8(8) . . . . ?
C3 C4 C5 C10 57.8(10) . . . . ?
C2 C4 C5 C6 121.8(9) . . . . ?
C1 C4 C5 C6 1.7(12) . . . . ?
C3 C4 C5 C6 -119.4(9) . . . . ?
C10 C5 C6 C7 -0.2(12) . . . . ?
C4 C5 C6 C7 176.9(8) . . . . ?
C5 C6 C7 C8 2.2(12) . . . . ?
C5 C6 C7 S4 -171.8(6) . . . . ?
C87 S4 C7 C8 -88.3(8) . . . . ?
C87 S4 C7 C6 85.3(7) . . . . ?
C6 C7 C8 C9 -3.9(12) . . . . ?
S4 C7 C8 C9 169.6(6) . . . . ?
C6 C7 C8 O1 166.1(7) . . . . ?
S4 C7 C8 O1 -20.4(11) . . . . ?
C11 O1 C8 C9 -116.5(10) . . . . ?
C11 O1 C8 C7 73.1(12) . . . . ?
C7 C8 C9 C10 3.5(12) . . . . ?
O1 C8 C9 C10 -166.8(7) . . . . ?
C7 C8 C9 S1 -174.6(7) . . . . ?
O1 C8 C9 S1 15.0(10) . . . . ?
C33 S1 C9 C8 87.6(7) . . . . ?
C33 S1 C9 C10 -90.5(7) . . . . ?
C6 C5 C10 C9 -0.1(12) . . . . ?
C4 C5 C10 C9 -177.4(7) . . . . ?
C8 C9 C10 C5 -1.5(12) . . . . ?
S1 C9 C10 C5 176.7(7) . . . . ?
C8 O1 C11 C12 -168.9(9) . . . . ?
C13 N1 C12 O2 -2.7(15) . . . . ?
C13 N1 C12 C11 173.1(8) . . . . ?
O1 C11 C12 O2 177.2(8) . . . . ?
O1 C11 C12 N1 1.0(10) . . . . ?
C12 N1 C13 C18 -173.3(9) . . . . ?
C12 N1 C13 C14 4.7(14) . . . . ?
N1 C13 C14 C15 -178.9(8) . . . . ?
C18 C13 C14 C15 -0.9(13) . . . . ?
C13 C14 C15 C16 1.3(13) . . . . ?
C14 C15 C16 C17 -1.5(13) . . . . ?
C15 C16 C17 C18 1.3(13) . . . . ?
C15 C16 C17 C22 -178.9(8) . . . . ?
N1 C13 C18 C17 178.7(8) . . . . ?
C14 C13 C18 C17 0.6(13) . . . . ?
N1 C13 C18 C19 -2.2(13) . . . . ?
C14 C13 C18 C19 179.6(8) . . . . ?
C16 C17 C18 C13 -0.8(13) . . . . ?
C22 C17 C18 C13 179.3(9) . . . . ?
C16 C17 C18 C19 -179.9(8) . . . . ?
C22 C17 C18 C19 0.2(13) . . . . ?
C13 C18 C19 O3 1.7(14) . . . . ?
C17 C18 C19 O3 -179.3(8) . . . . ?
C13 C18 C19 C20 179.3(9) . . . . ?
C17 C18 C19 C20 -1.6(13) . . . . ?
O3 C19 C20 C26 -1.0(14) . . . . ?
C18 C19 C20 C26 -178.7(9) . . . . ?
O3 C19 C20 C21 178.6(9) . . . . ?
C18 C19 C20 C21 1.0(14) . . . . ?
C26 C20 C21 C23 -1.0(14) . . . . ?
C19 C20 C21 C23 179.3(9) . . . . ?
C26 C20 C21 C22 -179.2(8) . . . . ?
C19 C20 C21 C22 1.1(13) . . . . ?
C16 C17 C22 O4 1.7(13) . . . . ?
C18 C17 C22 O4 -178.4(9) . . . . ?
C16 C17 C22 C21 -178.1(8) . . . . ?
C18 C17 C22 C21 1.8(13) . . . . ?
C23 C21 C22 O4 -0.5(13) . . . . ?
C20 C21 C22 O4 177.8(9) . . . . ?
C23 C21 C22 C17 179.3(9) . . . . ?
C20 C21 C22 C17 -2.4(12) . . . . ?
C20 C21 C23 C24 0.5(14) . . . . ?
C22 C21 C23 C24 178.7(8) . . . . ?
C21 C23 C24 C25 0.0(14) . . . . ?
C23 C24 C25 C26 0.1(15) . . . . ?
C24 C25 C26 C20 -0.7(15) . . . . ?
C21 C20 C26 C25 1.1(14) . . . . ?
C19 C20 C26 C25 -179.2(9) . . . . ?
C29 C30 C31 C32 -157.4(9) . . . . ?
C27 C30 C31 C32 -31.5(13) . . . . ?
C28 C30 C31 C32 85.0(10) . . . . ?
C29 C30 C31 C36 30.9(12) . . . . ?
C27 C30 C31 C36 156.8(8) . . . . ?
C28 C30 C31 C36 -86.7(10) . . . . ?
C36 C31 C32 C33 0.5(14) . . . . ?
C30 C31 C32 C33 -171.2(8) . . . . ?
C31 C32 C33 C34 4.5(13) . . . . ?
C31 C32 C33 S1 179.5(7) . . . . ?
C9 S1 C33 C34 -112.2(7) . . . . ?
C9 S1 C33 C32 72.8(8) . . . . ?
C37 O5 C34 C35 93.2(9) . . . . ?
C37 O5 C34 C33 -89.0(9) . . . . ?
C32 C33 C34 O5 173.8(8) . . . . ?
S1 C33 C34 O5 -1.2(11) . . . . ?
C32 C33 C34 C35 -8.3(12) . . . . ?
S1 C33 C34 C35 176.7(7) . . . . ?
O5 C34 C35 C36 -174.8(8) . . . . ?
C33 C34 C35 C36 7.3(14) . . . . ?
O5 C34 C35 S2 -2.0(12) . . . . ?
C33 C34 C35 S2 -179.9(6) . . . . ?
C61 S2 C35 C36 -119.7(8) . . . . ?
C61 S2 C35 C34 67.3(9) . . . . ?
C34 C35 C36 C31 -2.3(14) . . . . ?
S2 C35 C36 C31 -175.2(7) . . . . ?
C32 C31 C36 C35 -1.7(14) . . . . ?
C30 C31 C36 C35 170.3(9) . . . . ?
C34 O5 C37 C38 -171.8(7) . . . . ?
C39 N2 C38 O6 1.0(16) . . . . ?
C39 N2 C38 C37 -176.8(8) . . . . ?
O5 C37 C38 O6 97.9(10) . . . . ?
O5 C37 C38 N2 -84.1(9) . . . . ?
C38 N2 C39 C40 -19.9(14) . . . . ?
C38 N2 C39 C44 158.8(9) . . . . ?
N2 C39 C40 C41 -179.4(9) . . . . ?
C44 C39 C40 C41 1.9(14) . . . . ?
C39 C40 C41 C42 -4.6(15) . . . . ?
C40 C41 C42 C43 4.5(15) . . . . ?
C41 C42 C43 C44 -1.8(14) . . . . ?
C41 C42 C43 C48 177.9(9) . . . . ?
C42 C43 C44 C39 -0.9(13) . . . . ?
C48 C43 C44 C39 179.4(9) . . . . ?
C42 C43 C44 C45 179.9(8) . . . . ?
C48 C43 C44 C45 0.2(13) . . . . ?
N2 C39 C44 C43 -177.9(8) . . . . ?
C40 C39 C44 C43 0.8(13) . . . . ?
N2 C39 C44 C45 1.3(13) . . . . ?
C40 C39 C44 C45 180.0(8) . . . . ?
C43 C44 C45 O7 -175.7(8) . . . . ?
C39 C44 C45 O7 5.2(14) . . . . ?
C43 C44 C45 C46 3.4(13) . . . . ?
C39 C44 C45 C46 -175.8(8) . . . . ?
O7 C45 C46 C47 176.2(9) . . . . ?
C44 C45 C46 C47 -2.9(13) . . . . ?
O7 C45 C46 C52 -3.4(13) . . . . ?
C44 C45 C46 C52 177.5(8) . . . . ?
C52 C46 C47 C49 -1.7(14) . . . . ?
C45 C46 C47 C49 178.7(9) . . . . ?
C52 C46 C47 C48 178.3(9) . . . . ?
C45 C46 C47 C48 -1.3(14) . . . . ?
C49 C47 C48 O8 4.0(14) . . . . ?
C46 C47 C48 O8 -176.0(9) . . . . ?
C49 C47 C48 C43 -175.1(9) . . . . ?
C46 C47 C48 C43 4.8(13) . . . . ?
C42 C43 C48 O8 -3.1(13) . . . . ?
C44 C43 C48 O8 176.6(9) . . . . ?
C42 C43 C48 C47 176.0(8) . . . . ?
C44 C43 C48 C47 -4.3(13) . . . . ?
C46 C47 C49 C50 1.4(15) . . . . ?
C48 C47 C49 C50 -178.6(9) . . . . ?
C47 C49 C50 C51 -2.0(15) . . . . ?
C49 C50 C51 C52 2.9(16) . . . . ?
C50 C51 C52 C46 -3.3(16) . . . . ?
C47 C46 C52 C51 2.6(15) . . . . ?
C45 C46 C52 C51 -177.7(9) . . . . ?
C53 C56 C57 C58 -145.1(8) . . . . ?
C55 C56 C57 C58 -24.7(10) . . . . ?
C54 C56 C57 C58 95.6(9) . . . . ?
C53 C56 C57 C62 37.7(10) . . . . ?
C55 C56 C57 C62 158.1(7) . . . . ?
C54 C56 C57 C62 -81.6(9) . . . . ?
C62 C57 C58 C59 4.7(12) . . . . ?
C56 C57 C58 C59 -172.5(7) . . . . ?
C57 C58 C59 C60 -0.6(12) . . . . ?
C57 C58 C59 S3 178.0(6) . . . . ?
C85 S3 C59 C60 -62.0(7) . . . . ?
C85 S3 C59 C58 119.4(7) . . . . ?
C58 C59 C60 C61 -3.0(12) . . . . ?
S3 C59 C60 C61 178.5(6) . . . . ?
C58 C59 C60 O9 175.3(7) . . . . ?
S3 C59 C60 O9 -3.2(11) . . . . ?
C63 O9 C60 C61 93.5(9) . . . . ?
C63 O9 C60 C59 -84.8(9) . . . . ?
C59 C60 C61 C62 2.4(12) . . . . ?
O9 C60 C61 C62 -175.9(7) . . . . ?
C59 C60 C61 S2 175.7(6) . . . . ?
O9 C60 C61 S2 -2.6(11) . . . . ?
C35 S2 C61 C60 65.9(8) . . . . ?
C35 S2 C61 C62 -120.6(7) . . . . ?
C58 C57 C62 C61 -5.3(12) . . . . ?
C56 C57 C62 C61 172.0(7) . . . . ?
C60 C61 C62 C57 1.9(12) . . . . ?
S2 C61 C62 C57 -171.9(6) . . . . ?
C60 O9 C63 C64 169.4(9) . . . . ?
C65 N3 C64 O10 7(2) . . . . ?
C65 N3 C64 C63 -171.9(10) . . . . ?
O9 C63 C64 O10 30.1(16) . . . . ?
O9 C63 C64 N3 -150.5(9) . . . . ?
C64 N3 C65 C66 -10.3(18) . . . . ?
C64 N3 C65 C70 161.8(11) . . . . ?
C70 C65 C66 C67 1.0(17) . . . . ?
N3 C65 C66 C67 173.2(9) . . . . ?
C65 C66 C67 C68 -5.1(17) . . . . ?
C66 C67 C68 C69 3.7(16) . . . . ?
C67 C68 C69 C70 1.9(14) . . . . ?
C67 C68 C69 C74 179.8(9) . . . . ?
C68 C69 C70 C65 -5.6(14) . . . . ?
C74 C69 C70 C65 176.5(10) . . . . ?
C68 C69 C70 C71 174.4(9) . . . . ?
C74 C69 C70 C71 -3.4(14) . . . . ?
C66 C65 C70 C69 4.2(16) . . . . ?
N3 C65 C70 C69 -167.4(9) . . . . ?
C66 C65 C70 C71 -175.8(10) . . . . ?
N3 C65 C70 C71 12.6(17) . . . . ?
C69 C70 C71 O11 179.3(10) . . . . ?
C65 C70 C71 O11 -0.7(17) . . . . ?
C69 C70 C71 C72 2.8(15) . . . . ?
C65 C70 C71 C72 -177.2(10) . . . . ?
O11 C71 C72 C78 3.3(15) . . . . ?
C70 C71 C72 C78 179.9(10) . . . . ?
O11 C71 C72 C73 -176.2(10) . . . . ?
C70 C71 C72 C73 0.4(16) . . . . ?
C78 C72 C73 C75 -0.7(17) . . . . ?
C71 C72 C73 C75 178.8(12) . . . . ?
C78 C72 C73 C74 177.8(9) . . . . ?
C71 C72 C73 C74 -2.7(15) . . . . ?
C70 C69 C74 O12 -173.2(9) . . . . ?
C68 C69 C74 O12 8.9(14) . . . . ?
C70 C69 C74 C73 1.0(14) . . . . ?
C68 C69 C74 C73 -176.9(9) . . . . ?
C75 C73 C74 O12 -5.1(15) . . . . ?
C72 C73 C74 O12 176.2(9) . . . . ?
C75 C73 C74 C69 -179.3(10) . . . . ?
C72 C73 C74 C69 2.1(13) . . . . ?
C72 C73 C75 C76 2.5(18) . . . . ?
C74 C73 C75 C76 -176.0(10) . . . . ?
C73 C75 C76 C77 -5(2) . . . . ?
C75 C76 C77 C78 7(2) . . . . ?
C76 C77 C78 C72 -4.7(19) . . . . ?
C73 C72 C78 C77 1.5(16) . . . . ?
C71 C72 C78 C77 -178.0(11) . . . . ?
C80 C82 C83 C88 -31.6(12) . . . . ?
C79 C82 C83 C88 -152.3(9) . . . . ?
C81 C82 C83 C88 88.5(10) . . . . ?
C80 C82 C83 C84 160.3(8) . . . . ?
C79 C82 C83 C84 39.6(12) . . . . ?
C81 C82 C83 C84 -79.6(10) . . . . ?
C88 C83 C84 C85 1.5(14) . . . . ?
C82 C83 C84 C85 170.1(9) . . . . ?
C83 C84 C85 C86 -3.2(14) . . . . ?
C83 C84 C85 S3 -178.4(7) . . . . ?
C59 S3 C85 C84 108.4(8) . . . . ?
C59 S3 C85 C86 -66.8(8) . . . . ?
C84 C85 C86 O13 -172.6(8) . . . . ?
S3 C85 C86 O13 2.7(12) . . . . ?
C84 C85 C86 C87 2.3(13) . . . . ?
S3 C85 C86 C87 177.5(7) . . . . ?
C89 O13 C86 C85 -96.1(9) . . . . ?
C89 O13 C86 C87 89.0(9) . . . . ?
C85 C86 C87 C88 0.2(13) . . . . ?
O13 C86 C87 C88 175.1(8) . . . . ?
C85 C86 C87 S4 -175.5(7) . . . . ?
O13 C86 C87 S4 -0.5(11) . . . . ?
C7 S4 C87 C88 -52.0(8) . . . . ?
C7 S4 C87 C86 123.5(7) . . . . ?
C86 C87 C88 C83 -1.9(14) . . . . ?
S4 C87 C88 C83 173.6(7) . . . . ?
C84 C83 C88 C87 1.1(14) . . . . ?
C82 C83 C88 C87 -167.6(8) . . . . ?
C86 O13 C89 C90 -173.7(7) . . . . ?
C91 N4 C90 O14 -8.8(16) . . . . ?
C91 N4 C90 C89 170.6(8) . . . . ?
O13 C89 C90 O14 -108.6(10) . . . . ?
O13 C89 C90 N4 72.0(10) . . . . ?
C90 N4 C91 C96 -167.1(9) . . . . ?
C90 N4 C91 C92 15.3(14) . . . . ?
N4 C91 C92 C93 -177.9(8) . . . . ?
C96 C91 C92 C93 4.5(14) . . . . ?
C91 C92 C93 C94 -1.2(15) . . . . ?
C92 C93 C94 C95 0.5(15) . . . . ?
C93 C94 C95 C96 -3.0(14) . . . . ?
C93 C94 C95 C100 -179.7(9) . . . . ?
N4 C91 C96 C95 175.4(8) . . . . ?
C92 C91 C96 C95 -7.1(13) . . . . ?
N4 C91 C96 C97 -3.3(14) . . . . ?
C92 C91 C96 C97 174.2(8) . . . . ?
C94 C95 C96 C91 6.4(13) . . . . ?
C100 C95 C96 C91 -177.1(9) . . . . ?
C94 C95 C96 C97 -174.9(8) . . . . ?
C100 C95 C96 C97 1.6(13) . . . . ?
C91 C96 C97 O15 -0.4(14) . . . . ?
C95 C96 C97 O15 -179.1(9) . . . . ?
C91 C96 C97 C98 178.5(8) . . . . ?
C95 C96 C97 C98 -0.2(12) . . . . ?
O15 C97 C98 C99 175.4(9) . . . . ?
C96 C97 C98 C99 -3.5(13) . . . . ?
O15 C97 C98 C101 -4.6(13) . . . . ?
C96 C97 C98 C101 176.5(8) . . . . ?
C101 C98 C99 C104 5.5(13) . . . . ?
C97 C98 C99 C104 -174.5(9) . . . . ?
C101 C98 C99 C100 -174.3(8) . . . . ?
C97 C98 C99 C100 5.6(13) . . . . ?
C94 C95 C100 O16 -2.8(14) . . . . ?
C96 C95 C100 O16 -179.4(9) . . . . ?
C94 C95 C100 C99 176.9(8) . . . . ?
C96 C95 C100 C99 0.4(13) . . . . ?
C104 C99 C100 O16 -4.1(14) . . . . ?
C98 C99 C100 O16 175.7(9) . . . . ?
C104 C99 C100 C95 176.1(9) . . . . ?
C98 C99 C100 C95 -4.0(13) . . . . ?
C99 C98 C101 C102 -3.9(13) . . . . ?
C97 C98 C101 C102 176.1(8) . . . . ?
C98 C101 C102 C103 -0.3(14) . . . . ?
C101 C102 C103 C104 2.9(15) . . . . ?
C98 C99 C104 C103 -2.9(14) . . . . ?
C100 C99 C104 C103 177.0(9) . . . . ?
C102 C103 C104 C99 -1.4(15) . . . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_2corr
_database_code_depnum_ccdc_archive 'CCDC 2338760'
loop_
_audit_author_name
_audit_author_address
'Liliana Dobrzanska'
;Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-06-10 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         ?
_chemical_formula_sum            'C104.74 H84.74 Cl2.22 N4 O16 S4'
_chemical_formula_weight         1862.32

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'
Cl Cl 0.3639 0.7018 '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      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                   14.8576(2)
_cell_length_b                   16.0928(2)
_cell_length_c                   19.4965(3)
_cell_angle_alpha                93.2810(10)
_cell_angle_beta                 91.7350(10)
_cell_angle_gamma                96.1040(10)
_cell_volume                     4624.49(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10436
_cell_measurement_theta_min      3.0070
_cell_measurement_theta_max      76.4740

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1942
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.109
_shelx_estimated_absorpt_T_min   0.561
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_T_max  3.750
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            137252
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.271
_diffrn_reflns_theta_max         77.045
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18375
_reflns_number_gt                16432
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_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)+(0.0749P)²+3.3812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18375
_refine_ls_number_parameters     1255
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.16620(15) 0.13993(13) -0.24217(9) 0.1070(7) Uani 0.6 1 d . . P A 1
S1 S 0.91436(3) 0.16035(3) 0.40661(3) 0.03712(13) Uani 1 1 d . . . . .
O1 O 0.71189(9) 0.18867(8) 0.40729(7) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.61347(12) 0.19444(12) 0.24252(9) 0.0322(4) Uani 1 1 d . . . . .
H1 H 0.6181(19) 0.2461(18) 0.2437(14) 0.046(8) Uiso 1 1 d . . . . .
C1 C 0.7850(2) -0.12796(19) 0.56522(16) 0.0693(9) Uani 1 1 d . . . . .
H1A H 0.728475 -0.107946 0.580526 0.104 Uiso 1 1 calc R U . . .
H1B H 0.836379 -0.087948 0.582006 0.104 Uiso 1 1 calc R U . . .
H1C H 0.791254 -0.182634 0.583470 0.104 Uiso 1 1 calc R U . . .
Cl2 Cl 0.16009(12) 0.27480(13) -0.13958(10) 0.0965(5) Uani 0.6 1 d . . P A 1
S2 S 0.88307(3) 0.49006(3) 0.48666(3) 0.03379(12) Uani 1 1 d . . . . .
O2 O 0.67668(11) 0.08164(9) 0.28168(8) 0.0381(3) Uani 1 1 d . . . . .
N2 N 0.93180(12) 0.38364(12) 0.25476(9) 0.0360(4) Uani 1 1 d . . . . .
H2 H 0.9012(18) 0.3386(17) 0.2620(13) 0.038(7) Uiso 1 1 d . . . . .
C2 C 0.70847(17) -0.20458(15) 0.46080(15) 0.0489(6) Uani 1 1 d . . . . .
H2A H 0.650275 -0.190140 0.477613 0.073 Uiso 1 1 calc R U . . .
H2B H 0.721361 -0.258177 0.478209 0.073 Uiso 1 1 calc R U . . .
H2C H 0.705681 -0.209225 0.410422 0.073 Uiso 1 1 calc R U . . .
Cl3 Cl 0.31058(9) 0.17467(13) -0.13779(7) 0.0782(4) Uani 0.6 1 d . . P A 1
S3 S 0.51458(3) 0.40483(3) 0.49591(2) 0.02664(11) Uani 1 1 d . . . . .
O3 O 0.63204(12) 0.32834(10) 0.16902(8) 0.0438(4) Uani 1 1 d . . . . .
N3 N 0.74869(12) 0.56857(11) 0.70512(9) 0.0311(4) Uani 1 1 d . . . . .
H3 H 0.7639(16) 0.6094(16) 0.6818(12) 0.032(6) Uiso 1 1 d . . . . .
H4 H 0.3536(17) 0.1664(16) 0.2735(12) 0.034(6) Uiso 1 1 d . . . . .
C3 C 0.8740(2) -0.1624(2) 0.4623(2) 0.0819(12) Uani 1 1 d . . . . .
H3A H 0.883987 -0.216157 0.480860 0.123 Uiso 1 1 calc R U . . .
H3B H 0.922946 -0.119732 0.478988 0.123 Uiso 1 1 calc R U . . .
H3C H 0.873147 -0.168039 0.411988 0.123 Uiso 1 1 calc R U . . .
Cl4 Cl 0.2626(4) 0.0645(4) -0.2100(4) 0.0814(19) Uani 0.14 1 d D . P B 2
S4 S 0.54786(3) 0.07414(3) 0.42435(2) 0.02706(11) Uani 1 1 d . . . . .
O4 O 0.46988(15) 0.15425(14) -0.05195(9) 0.0632(5) Uani 1 1 d . . . . .
N4 N 0.37217(11) 0.21143(11) 0.25775(9) 0.0302(4) Uani 1 1 d . . . . .
C4 C 0.78336(15) -0.13642(15) 0.48594(13) 0.0420(5) Uani 1 1 d . . . . .
Cl5 Cl 0.1273(7) 0.1803(10) -0.1993(6) 0.165(6) Uani 0.14 1 d D . P B 2
O5 O 0.90198(9) 0.34339(9) 0.38675(7) 0.0343(3) Uani 1 1 d . . . . .
C5 C 0.76604(13) -0.05128(13) 0.46000(11) 0.0323(4) Uani 1 1 d . . . . .
Cl6 Cl 0.3012(6) 0.2373(4) -0.1468(4) 0.096(2) Uani 0.14 1 d D . P B 2
O6 O 1.05157(10) 0.47630(10) 0.29675(8) 0.0433(4) Uani 1 1 d . . . . .
C6 C 0.83631(13) 0.00864(14) 0.44466(11) 0.0336(4) Uani 1 1 d . . . . .
H6 H 0.896812 -0.005362 0.446968 0.040 Uiso 1 1 calc R U . . .
O7 O 0.83245(10) 0.24393(10) 0.21236(8) 0.0399(3) Uani 1 1 d . . . . .
C7 C 0.82070(13) 0.08826(13) 0.42607(10) 0.0313(4) Uani 1 1 d . . . . .
O8 O 0.81719(16) 0.34056(12) -0.04626(9) 0.0610(5) Uani 1 1 d . . . . .
C8 C 0.73247(13) 0.10985(12) 0.42101(10) 0.0279(4) Uani 1 1 d . . . . .
O9 O 0.70594(9) 0.43647(8) 0.55297(7) 0.0298(3) Uani 1 1 d . . . . .
C9 C 0.66121(12) 0.05056(12) 0.43646(10) 0.0268(4) Uani 1 1 d . . . . .
O10 O 0.69004(15) 0.43121(11) 0.69157(9) 0.0584(5) Uani 1 1 d . . . . .
C10 C 0.67812(13) -0.02775(12) 0.45587(10) 0.0298(4) Uani 1 1 d . . . . .
H10 H 0.628708 -0.066657 0.466712 0.036 Uiso 1 1 calc R U . . .
O11 O 0.82685(11) 0.71985(9) 0.69284(8) 0.0386(3) Uani 1 1 d . . . . .
C11 C 0.72265(15) 0.21567(13) 0.33899(11) 0.0345(4) Uani 1 1 d . . . . .
H11A H 0.787581 0.219601 0.328149 0.041 Uiso 1 1 calc R U . . .
H11B H 0.702514 0.272155 0.336544 0.041 Uiso 1 1 calc R U . . .
O12 O 0.95902(12) 0.73795(11) 0.95416(8) 0.0472(4) Uani 1 1 d . . . . .
C12 C 0.66853(14) 0.15590(13) 0.28587(10) 0.0325(4) Uani 1 1 d . . . . .
O13 O 0.52594(9) 0.25616(8) 0.39997(7) 0.0274(3) Uani 1 1 d . . . . .
C13 C 0.56560(13) 0.15499(13) 0.18458(11) 0.0320(4) Uani 1 1 d . . . . .
O14 O 0.47050(14) 0.32874(11) 0.28479(9) 0.0568(5) Uani 1 1 d . . . C 1
C14 C 0.52790(14) 0.07181(14) 0.18643(12) 0.0365(5) Uani 1 1 d . U . . .
H14 H 0.533581 0.042955 0.227243 0.044 Uiso 1 1 calc R U . . .
O15 O 0.27916(11) 0.06339(10) 0.24354(8) 0.0389(3) Uani 1 1 d . . . . .
C15 C 0.48236(15) 0.03146(15) 0.12897(13) 0.0424(5) Uani 1 1 d . U . . .
H15 H 0.456945 -0.025085 0.130583 0.051 Uiso 1 1 calc R U . . .
O16 O 0.17179(13) 0.11712(11) -0.01456(9) 0.0522(4) Uani 1 1 d . . . . .
C16 C 0.47342(15) 0.07270(15) 0.06899(13) 0.0430(5) Uani 1 1 d . U . . .
H16 H 0.442923 0.043993 0.029595 0.052 Uiso 1 1 calc R U . . .
C17 C 0.50870(14) 0.15538(15) 0.06632(11) 0.0380(5) Uani 1 1 d . . . . .
C18 C 0.55459(14) 0.19874(13) 0.12449(11) 0.0333(4) Uani 1 1 d . . . . .
C19 C 0.59188(15) 0.28716(14) 0.12032(11) 0.0366(5) Uani 1 1 d . . . . .
C20 C 0.58041(15) 0.32819(15) 0.05407(12) 0.0404(5) Uani 1 1 d . . . . .
C21 C 0.53774(16) 0.28428(17) -0.00379(12) 0.0447(5) Uani 1 1 d . . . . .
C22 C 0.50206(16) 0.19510(17) -0.00076(12) 0.0463(6) Uani 1 1 d . . . . .
C23 C 0.52999(19) 0.3250(2) -0.06473(14) 0.0579(7) Uani 1 1 d . . . . .
H23 H 0.501424 0.295463 -0.104496 0.070 Uiso 1 1 calc R U . . .
C24 C 0.5637(2) 0.4081(2) -0.06738(16) 0.0664(8) Uani 1 1 d . . . . .
H24 H 0.558000 0.435559 -0.108886 0.080 Uiso 1 1 calc R U . . .
C25 C 0.6056(2) 0.4512(2) -0.00989(16) 0.0632(8) Uani 1 1 d . . . . .
H25 H 0.628611 0.508303 -0.012054 0.076 Uiso 1 1 calc R U . . .
C26 C 0.61442(17) 0.41193(17) 0.05095(14) 0.0482(6) Uani 1 1 d . . . . .
H26 H 0.643488 0.441923 0.090338 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9286(2) 0.17439(17) 0.67938(14) 0.0543(6) Uani 1 1 d . . . . .
H27A H 0.976937 0.152703 0.652853 0.081 Uiso 1 1 calc R U . . .
H27B H 0.870047 0.144596 0.663482 0.081 Uiso 1 1 calc R U . . .
H27C H 0.939092 0.165953 0.728232 0.081 Uiso 1 1 calc R U . . .
C28 C 1.02149(18) 0.31326(17) 0.69275(13) 0.0510(6) Uani 1 1 d . . . . .
H28A H 1.021706 0.373482 0.687524 0.077 Uiso 1 1 calc R U . . .
H28B H 1.068298 0.291616 0.664523 0.077 Uiso 1 1 calc R U . . .
H28C H 1.033893 0.303445 0.741103 0.077 Uiso 1 1 calc R U . . .
C29 C 0.8559(2) 0.3032(2) 0.71367(14) 0.0597(7) Uani 1 1 d . . . . .
H29A H 0.795807 0.276964 0.697773 0.090 Uiso 1 1 calc R U . . .
H29B H 0.858892 0.363894 0.709842 0.090 Uiso 1 1 calc R U . . .
H29C H 0.866924 0.291300 0.761753 0.090 Uiso 1 1 calc R U . . .
C30 C 0.92810(16) 0.26803(16) 0.66931(12) 0.0434(5) Uani 1 1 d . . . . .
C31 C 0.91122(13) 0.28470(14) 0.59370(11) 0.0351(4) Uani 1 1 d . . . . .
C32 C 0.91108(13) 0.22272(14) 0.54105(11) 0.0355(5) Uani 1 1 d . . . . .
H32 H 0.914250 0.166446 0.552366 0.043 Uiso 1 1 calc R U . . .
C33 C 0.90639(13) 0.24094(14) 0.47197(11) 0.0336(4) Uani 1 1 d . . . . .
C34 C 0.90007(13) 0.32276(13) 0.45484(11) 0.0324(4) Uani 1 1 d . . . . .
C35 C 0.89395(13) 0.38521(13) 0.50727(11) 0.0323(4) Uani 1 1 d . . . . .
C36 C 0.90033(13) 0.36578(14) 0.57538(11) 0.0338(4) Uani 1 1 d . . . . .
H36 H 0.897216 0.408659 0.610537 0.041 Uiso 1 1 calc R U . . .
C37 C 0.99262(14) 0.37480(16) 0.37061(11) 0.0394(5) Uani 1 1 d . . . . .
H37A H 1.030476 0.327795 0.367152 0.047 Uiso 1 1 calc R U . . .
H37B H 1.018855 0.414840 0.408230 0.047 Uiso 1 1 calc R U . . .
C38 C 0.99428(14) 0.41768(14) 0.30426(11) 0.0361(5) Uani 1 1 d . . . . .
C39 C 0.92267(14) 0.40739(14) 0.18716(11) 0.0354(4) Uani 1 1 d . . . . .
C40 C 0.95988(16) 0.48655(15) 0.16838(12) 0.0406(5) Uani 1 1 d . . . . .
H40 H 0.991518 0.524771 0.202001 0.049 Uiso 1 1 calc R U . . .
C41 C 0.95083(17) 0.50906(16) 0.10173(13) 0.0448(5) Uani 1 1 d . . . . .
H41 H 0.975803 0.562931 0.089860 0.054 Uiso 1 1 calc R U . . .
C42 C 0.90567(17) 0.45403(16) 0.05166(12) 0.0439(5) Uani 1 1 d . . . . .
H42 H 0.900701 0.469881 0.005618 0.053 Uiso 1 1 calc R U . . .
C43 C 0.86782(15) 0.37595(14) 0.06886(11) 0.0378(5) Uani 1 1 d . . . . .
C44 C 0.87473(14) 0.35115(13) 0.13675(11) 0.0338(4) Uani 1 1 d . . . . .
C45 C 0.83319(14) 0.26708(14) 0.15348(11) 0.0344(4) Uani 1 1 d . . . . .
C46 C 0.78979(14) 0.20922(14) 0.09672(11) 0.0353(5) Uani 1 1 d . . . . .
C47 C 0.78152(15) 0.23468(15) 0.02974(12) 0.0383(5) Uani 1 1 d . . . . .
C48 C 0.82123(17) 0.31896(16) 0.01249(12) 0.0426(5) Uani 1 1 d . . . . .
C49 C 0.73634(15) 0.18027(16) -0.02142(12) 0.0429(5) Uani 1 1 d . . . . .
H49 H 0.729101 0.198091 -0.066683 0.051 Uiso 1 1 calc R U . . .
C50 C 0.70230(15) 0.10088(16) -0.00633(13) 0.0454(6) Uani 1 1 d . . . . .
H50 H 0.671476 0.064096 -0.041315 0.054 Uiso 1 1 calc R U . . .
C51 C 0.71261(15) 0.07385(15) 0.05981(13) 0.0421(5) Uani 1 1 d . . . . .
H51 H 0.690274 0.018381 0.069474 0.051 Uiso 1 1 calc R U . . .
C52 C 0.75542(14) 0.12788(14) 0.11143(12) 0.0381(5) Uani 1 1 d . . . . .
H52 H 0.761485 0.109882 0.156740 0.046 Uiso 1 1 calc R U . . .
C53 C 0.73649(16) 0.52021(15) 0.23040(11) 0.0404(5) Uani 1 1 d . . . . .
H53A H 0.727772 0.547191 0.187242 0.061 Uiso 1 1 calc R U . . .
H53B H 0.730773 0.459322 0.221282 0.061 Uiso 1 1 calc R U . . .
H53C H 0.796915 0.539331 0.250498 0.061 Uiso 1 1 calc R U . . .
C54 C 0.67718(17) 0.63893(14) 0.29735(12) 0.0416(5) Uani 1 1 d . . . . .
H54A H 0.737933 0.655430 0.317879 0.062 Uiso 1 1 calc R U . . .
H54B H 0.631715 0.654265 0.329777 0.062 Uiso 1 1 calc R U . . .
H54C H 0.669983 0.667756 0.254913 0.062 Uiso 1 1 calc R U . . .
C55 C 0.57041(15) 0.51947(14) 0.24616(11) 0.0380(5) Uani 1 1 d . . . . .
H55A H 0.524178 0.539734 0.275724 0.057 Uiso 1 1 calc R U . . .
H55B H 0.559310 0.458436 0.238859 0.057 Uiso 1 1 calc R U . . .
H55C H 0.567687 0.544981 0.201799 0.057 Uiso 1 1 calc R U . . .
C56 C 0.66445(14) 0.54337(13) 0.28079(11) 0.0328(4) Uani 1 1 d . . . . .
C57 C 0.67512(13) 0.50149(12) 0.34883(10) 0.0295(4) Uani 1 1 d . . . . .
C58 C 0.60192(13) 0.46423(12) 0.38329(10) 0.0279(4) Uani 1 1 d . . . . .
H58 H 0.543805 0.455892 0.360735 0.033 Uiso 1 1 calc R U . . .
C59 C 0.61202(13) 0.43891(11) 0.45008(10) 0.0274(4) Uani 1 1 d . . . . .
C60 C 0.69700(13) 0.45035(12) 0.48381(10) 0.0280(4) Uani 1 1 d . . . . .
C61 C 0.77250(13) 0.47880(12) 0.44730(10) 0.0308(4) Uani 1 1 d . . . . .
C62 C 0.76112(13) 0.50460(12) 0.38108(10) 0.0315(4) Uani 1 1 d . . . . .
H62 H 0.812889 0.524833 0.357084 0.038 Uiso 1 1 calc R U . . .
C63 C 0.69867(16) 0.51296(13) 0.59263(11) 0.0360(5) Uani 1 1 d . . . . .
H63A H 0.638396 0.532059 0.583993 0.043 Uiso 1 1 calc R U . . .
H63B H 0.745478 0.557013 0.579362 0.043 Uiso 1 1 calc R U . . .
C64 C 0.71154(14) 0.49749(13) 0.66806(11) 0.0348(4) Uani 1 1 d . . . . .
C65 C 0.78015(14) 0.57668(13) 0.77362(10) 0.0317(4) Uani 1 1 d . . . . .
C66 C 0.76072(15) 0.51324(14) 0.81867(11) 0.0367(5) Uani 1 1 d . . . . .
H66 H 0.723833 0.463500 0.803053 0.044 Uiso 1 1 calc R U . . .
C67 C 0.79475(16) 0.52227(14) 0.88574(12) 0.0403(5) Uani 1 1 d . . . . .
H67 H 0.781057 0.478529 0.915726 0.048 Uiso 1 1 calc R U . . .
C68 C 0.84868(16) 0.59439(14) 0.90990(11) 0.0389(5) Uani 1 1 d . . . . .
H68 H 0.871291 0.600003 0.956223 0.047 Uiso 1 1 calc R U . . .
C69 C 0.86937(14) 0.65797(13) 0.86640(11) 0.0336(4) Uani 1 1 d . . . . .
C70 C 0.83497(13) 0.65135(13) 0.79749(10) 0.0307(4) Uani 1 1 d . . . . .
C71 C 0.85710(13) 0.72082(13) 0.75235(11) 0.0324(4) Uani 1 1 d . . . . .
C72 C 0.91935(13) 0.79447(13) 0.77990(11) 0.0335(4) Uani 1 1 d . . . . .
C73 C 0.95437(14) 0.80018(14) 0.84767(11) 0.0357(5) Uani 1 1 d . . . . .
C74 C 0.93009(14) 0.73298(14) 0.89439(11) 0.0366(5) Uani 1 1 d . . . . .
C75 C 1.01315(15) 0.87035(15) 0.87096(13) 0.0420(5) Uani 1 1 d . . . . .
H75 H 1.036855 0.874791 0.916982 0.050 Uiso 1 1 calc R U . . .
C76 C 1.03696(16) 0.93303(15) 0.82780(14) 0.0472(6) Uani 1 1 d . . . . .
H76 H 1.077445 0.980217 0.844032 0.057 Uiso 1 1 calc R U . . .
C77 C 1.00225(16) 0.92775(15) 0.76079(14) 0.0464(6) Uani 1 1 d . . . . .
H77 H 1.018786 0.971402 0.731299 0.056 Uiso 1 1 calc R U . . .
C78 C 0.94318(15) 0.85864(14) 0.73654(13) 0.0414(5) Uani 1 1 d . . . . .
H78 H 0.919180 0.855182 0.690622 0.050 Uiso 1 1 calc R U . . .
C79 C 0.57165(17) 0.26011(14) 0.73453(11) 0.0410(5) Uani 1 1 d . . . . .
H79A H 0.520790 0.293971 0.731365 0.062 Uiso 1 1 calc R U . . .
H79B H 0.627491 0.293426 0.722676 0.062 Uiso 1 1 calc R U . . .
H79C H 0.578041 0.242422 0.781536 0.062 Uiso 1 1 calc R U . . .
C80 C 0.46173(16) 0.13652(15) 0.69964(12) 0.0422(5) Uani 1 1 d . . . . .
H80A H 0.451969 0.083956 0.671150 0.063 Uiso 1 1 calc R U . . .
H80B H 0.413710 0.171608 0.689076 0.063 Uiso 1 1 calc R U . . .
H80C H 0.460599 0.124374 0.748308 0.063 Uiso 1 1 calc R U . . .
C81 C 0.62759(18) 0.12487(17) 0.69766(13) 0.0477(6) Uani 1 1 d . . . . .
H81A H 0.686398 0.152118 0.685023 0.072 Uiso 1 1 calc R U . . .
H81B H 0.613332 0.072179 0.669827 0.072 Uiso 1 1 calc R U . . .
H81C H 0.630010 0.113325 0.746451 0.072 Uiso 1 1 calc R U . . .
C82 C 0.55391(14) 0.18287(13) 0.68459(11) 0.0327(4) Uani 1 1 d . . . . .
C83 C 0.55212(12) 0.20557(12) 0.60906(10) 0.0280(4) Uani 1 1 d . . . . .
C84 C 0.54463(12) 0.28681(12) 0.58866(10) 0.0277(4) Uani 1 1 d . . . . .
H84 H 0.545780 0.331652 0.622667 0.033 Uiso 1 1 calc R U . . .
C85 C 0.53552(12) 0.30308(11) 0.51934(10) 0.0262(4) Uani 1 1 d . . . . .
C86 C 0.53476(12) 0.23864(12) 0.46840(10) 0.0260(4) Uani 1 1 d . . . . .
C87 C 0.54572(12) 0.15797(12) 0.48767(10) 0.0267(4) Uani 1 1 d . . . . .
C88 C 0.55353(12) 0.14264(12) 0.55706(10) 0.0277(4) Uani 1 1 d . . . . .
H88 H 0.560067 0.087280 0.569400 0.033 Uiso 1 1 calc R U . . .
C89 C 0.43608(14) 0.23344(13) 0.37279(11) 0.0332(4) Uani 1 1 d . . . . .
H89A H 0.392289 0.259197 0.402348 0.040 Uiso 1 1 calc R U . . .
H89B H 0.421503 0.171871 0.371286 0.040 Uiso 1 1 calc R U . . .
C90 C 0.42982(14) 0.26413(13) 0.30077(11) 0.0350(4) Uani 1 1 d . . . . .
C91 C 0.34499(13) 0.22245(13) 0.19011(11) 0.0317(4) Uani 1 1 d . . . . .
C92 C 0.37265(14) 0.29600(13) 0.15751(11) 0.0332(4) Uani 1 1 d . . . . .
H92 H 0.410525 0.339899 0.181889 0.040 Uiso 1 1 calc R U . . .
C93 C 0.34518(15) 0.30500(14) 0.09017(12) 0.0376(5) Uani 1 1 d . . . . .
H93 H 0.365253 0.354753 0.068589 0.045 Uiso 1 1 calc R U . . .
C94 C 0.28884(15) 0.24258(14) 0.05374(11) 0.0370(5) Uani 1 1 d . . . . .
H94 H 0.270515 0.249465 0.007491 0.044 Uiso 1 1 calc R U . . .
C95 C 0.25935(14) 0.16997(14) 0.08518(11) 0.0347(4) Uani 1 1 d . . . . .
C96 C 0.28712(13) 0.15782(13) 0.15352(10) 0.0305(4) Uani 1 1 d . . . . .
C97 C 0.25606(14) 0.07825(13) 0.18490(11) 0.0328(4) Uani 1 1 d . . . . .
C98 C 0.19327(14) 0.01437(14) 0.14338(11) 0.0344(4) Uani 1 1 d . . . . .
C99 C 0.16222(14) 0.02902(14) 0.07729(11) 0.0356(5) Uani 1 1 d . . . . .
C100 C 0.19557(15) 0.10621(14) 0.04439(11) 0.0370(5) Uani 1 1 d . . . . .
C101 C 0.09970(15) -0.02999(15) 0.04147(12) 0.0406(5) Uani 1 1 d . . . . .
H101 H 0.077870 -0.019424 -0.003147 0.049 Uiso 1 1 calc R U . . .
C102 C 0.06951(16) -0.10344(16) 0.07046(12) 0.0445(5) Uani 1 1 d . . . . .
H102 H 0.026340 -0.143103 0.046200 0.053 Uiso 1 1 calc R U . . .
C103 C 0.10252(17) -0.11934(16) 0.13547(13) 0.0468(6) Uani 1 1 d . . . . .
H103 H 0.083027 -0.170664 0.154973 0.056 Uiso 1 1 calc R U . . .
C104 C 0.16390(16) -0.06048(15) 0.17206(12) 0.0417(5) Uani 1 1 d . . . . .
H104 H 0.185713 -0.071426 0.216591 0.050 Uiso 1 1 calc R U . . .
C105 C 0.1937(4) 0.1733(5) -0.1563(3) 0.0748(18) Uani 0.6 1 d . . P A 1
H4A H 0.159976 0.133834 -0.125935 0.090 Uiso 0.6 1 calc R U P A 1
C106 C 0.2259(12) 0.1467(11) -0.1657(15) 0.080(10) Uani 0.14 1 d D U P B 2
H106 H 0.209439 0.125634 -0.119946 0.096 Uiso 0.14 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C105 1.751(7) . ?
S1 C7 1.779(2) . ?
S1 C33 1.781(2) . ?
O1 C8 1.375(2) . ?
O1 C11 1.433(2) . ?
N1 C12 1.376(3) . ?
N1 C13 1.399(3) . ?
N1 H1 0.82(3) . ?
C1 C4 1.543(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cl2 C105 1.774(9) . ?
S2 C61 1.779(2) . ?
S2 C35 1.780(2) . ?
O2 C12 1.212(3) . ?
N2 C38 1.368(3) . ?
N2 C39 1.400(3) . ?
N2 H2 0.83(3) . ?
C2 C4 1.526(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Cl3 C105 1.760(7) . ?
S3 C59 1.778(2) . ?
S3 C85 1.7810(19) . ?
O3 C19 1.227(3) . ?
N3 C64 1.372(3) . ?
N3 C65 1.396(3) . ?
N3 H3 0.84(3) . ?
C3 C4 1.528(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Cl4 C106 1.687(17) . ?
S4 C9 1.7772(19) . ?
S4 C87 1.7793(19) . ?
O4 C22 1.219(3) . ?
N4 C90 1.370(3) . ?
N4 C91 1.394(3) . ?
N4 H4 0.83(3) . ?
C4 C5 1.532(3) . ?
Cl5 C106 1.737(18) . ?
O5 C34 1.387(2) . ?
O5 C37 1.438(2) . ?
C5 C6 1.395(3) . ?
C5 C10 1.399(3) . ?
Cl6 C106 1.755(17) . ?
O6 C38 1.220(3) . ?
C6 C7 1.392(3) . ?
C6 H6 0.9500 . ?
O7 C45 1.227(3) . ?
C7 C8 1.393(3) . ?
O8 C48 1.218(3) . ?
C8 C9 1.400(3) . ?
O9 C60 1.384(2) . ?
O9 C63 1.432(2) . ?
C9 C10 1.382(3) . ?
O10 C64 1.201(3) . ?
C10 H10 0.9500 . ?
O11 C71 1.230(3) . ?
C11 C12 1.522(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C74 1.225(3) . ?
O13 C86 1.385(2) . ?
O13 C89 1.424(2) . ?
C13 C14 1.398(3) . ?
C13 C18 1.415(3) . ?
O14 C90 1.208(3) . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
O15 C97 1.228(3) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
O16 C100 1.220(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.414(3) . ?
C17 C22 1.493(3) . ?
C18 C19 1.479(3) . ?
C19 C20 1.497(3) . ?
C20 C26 1.393(4) . ?
C20 C21 1.394(3) . ?
C21 C23 1.397(4) . ?
C21 C22 1.481(4) . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.531(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.540(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.531(3) . ?
C31 C32 1.389(3) . ?
C31 C36 1.397(3) . ?
C32 C33 1.396(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C34 C35 1.404(3) . ?
C35 C36 1.384(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.500(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 C40 1.407(3) . ?
C39 C44 1.418(3) . ?
C40 C41 1.375(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.408(3) . ?
C43 C48 1.494(3) . ?
C44 C45 1.484(3) . ?
C45 C46 1.490(3) . ?
C46 C47 1.397(3) . ?
C46 C52 1.402(3) . ?
C47 C49 1.395(3) . ?
C47 C48 1.481(4) . ?
C49 C50 1.374(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C56 1.535(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.543(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.534(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.533(3) . ?
C57 C58 1.395(3) . ?
C57 C62 1.402(3) . ?
C58 C59 1.395(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(3) . ?
C60 C61 1.397(3) . ?
C61 C62 1.390(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.515(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C65 C66 1.397(3) . ?
C65 C70 1.424(3) . ?
C66 C67 1.382(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.382(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.417(3) . ?
C69 C74 1.494(3) . ?
C70 C71 1.478(3) . ?
C71 C72 1.487(3) . ?
C72 C78 1.395(3) . ?
C72 C73 1.400(3) . ?
C73 C75 1.397(3) . ?
C73 C74 1.476(3) . ?
C75 C76 1.375(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.384(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.392(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C82 1.529(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C82 1.533(3) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.537(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.537(3) . ?
C83 C88 1.394(3) . ?
C83 C84 1.403(3) . ?
C84 C85 1.397(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.393(3) . ?
C86 C87 1.397(3) . ?
C87 C88 1.393(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.518(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C91 C92 1.404(3) . ?
C91 C96 1.420(3) . ?
C92 C93 1.383(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.385(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.387(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.413(3) . ?
C95 C100 1.496(3) . ?
C96 C97 1.486(3) . ?
C97 C98 1.496(3) . ?
C98 C104 1.391(3) . ?
C98 C99 1.397(3) . ?
C99 C101 1.396(3) . ?
C99 C100 1.476(3) . ?
C101 C102 1.377(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.392(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.392(3) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 H4A 1.0000 . ?
C106 H106 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
C7 S1 C33 100.32(9) . . ?
C8 O1 C11 118.61(15) . . ?
C12 N1 C13 124.75(18) . . ?
C12 N1 H1 118.9(19) . . ?
C13 N1 H1 114.4(19) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C61 S2 C35 101.03(9) . . ?
C38 N2 C39 127.19(19) . . ?
C38 N2 H2 118.2(17) . . ?
C39 N2 H2 113.7(17) . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C59 S3 C85 103.36(9) . . ?
C64 N3 C65 128.13(19) . . ?
C64 N3 H3 115.1(17) . . ?
C65 N3 H3 115.5(17) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 S4 C87 100.40(9) . . ?
C90 N4 C91 128.21(19) . . ?
C90 N4 H4 115.2(17) . . ?
C91 N4 H4 116.5(17) . . ?
C2 C4 C3 108.6(2) . . ?
C2 C4 C5 111.36(18) . . ?
C3 C4 C5 111.4(2) . . ?
C2 C4 C1 108.9(2) . . ?
C3 C4 C1 109.2(3) . . ?
C5 C4 C1 107.4(2) . . ?
C34 O5 C37 109.73(15) . . ?
C6 C5 C10 116.82(19) . . ?
C6 C5 C4 122.33(18) . . ?
C10 C5 C4 120.66(19) . . ?
C7 C6 C5 122.17(18) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 120.06(18) . . ?
C6 C7 S1 119.10(15) . . ?
C8 C7 S1 120.81(16) . . ?
O1 C8 C7 123.49(17) . . ?
O1 C8 C9 117.80(17) . . ?
C7 C8 C9 118.47(18) . . ?
C60 O9 C63 109.13(15) . . ?
C10 C9 C8 120.65(17) . . ?
C10 C9 S4 120.06(14) . . ?
C8 C9 S4 119.11(15) . . ?
C9 C10 C5 121.80(18) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
O1 C11 C12 111.84(16) . . ?
O1 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
O1 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 N1 124.16(19) . . ?
O2 C12 C11 121.85(19) . . ?
N1 C12 C11 113.94(18) . . ?
C86 O13 C89 111.99(14) . . ?
C14 C13 N1 119.6(2) . . ?
C14 C13 C18 119.87(19) . . ?
N1 C13 C18 120.57(19) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 C22 118.0(2) . . ?
C18 C17 C22 121.5(2) . . ?
C17 C18 C13 118.6(2) . . ?
C17 C18 C19 119.4(2) . . ?
C13 C18 C19 121.96(19) . . ?
O3 C19 C18 122.6(2) . . ?
O3 C19 C20 118.6(2) . . ?
C18 C19 C20 118.8(2) . . ?
C26 C20 C21 120.1(2) . . ?
C26 C20 C19 118.4(2) . . ?
C21 C20 C19 121.5(2) . . ?
C20 C21 C23 119.3(3) . . ?
C20 C21 C22 120.2(2) . . ?
C23 C21 C22 120.5(2) . . ?
O4 C22 C21 121.1(2) . . ?
O4 C22 C17 120.5(3) . . ?
C21 C22 C17 118.4(2) . . ?
C24 C23 C21 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C21 C23 H23 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C20 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C20 C26 H26 120.2 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C27 111.6(2) . . ?
C31 C30 C29 110.3(2) . . ?
C27 C30 C29 109.7(2) . . ?
C31 C30 C28 107.94(19) . . ?
C27 C30 C28 108.6(2) . . ?
C29 C30 C28 108.6(2) . . ?
C32 C31 C36 117.6(2) . . ?
C32 C31 C30 122.5(2) . . ?
C36 C31 C30 119.8(2) . . ?
C31 C32 C33 121.8(2) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 119.6(2) . . ?
C34 C33 S1 120.45(16) . . ?
C32 C33 S1 119.87(17) . . ?
O5 C34 C33 120.59(18) . . ?
O5 C34 C35 119.99(19) . . ?
C33 C34 C35 119.41(19) . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 S2 119.86(16) . . ?
C34 C35 S2 120.34(16) . . ?
C35 C36 C31 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
O5 C37 C38 111.53(17) . . ?
O5 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
O5 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
O6 C38 N2 124.9(2) . . ?
O6 C38 C37 119.66(19) . . ?
N2 C38 C37 115.37(19) . . ?
N2 C39 C40 121.0(2) . . ?
N2 C39 C44 119.7(2) . . ?
C40 C39 C44 119.3(2) . . ?
C41 C40 C39 120.5(2) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.8(2) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 119.9(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.9(2) . . ?
C42 C43 C48 117.4(2) . . ?
C44 C43 C48 121.6(2) . . ?
C43 C44 C39 118.6(2) . . ?
C43 C44 C45 119.55(19) . . ?
C39 C44 C45 121.87(19) . . ?
O7 C45 C44 122.44(19) . . ?
O7 C45 C46 118.9(2) . . ?
C44 C45 C46 118.66(19) . . ?
C47 C46 C52 119.6(2) . . ?
C47 C46 C45 121.5(2) . . ?
C52 C46 C45 119.0(2) . . ?
C49 C47 C46 119.9(2) . . ?
C49 C47 C48 119.7(2) . . ?
C46 C47 C48 120.4(2) . . ?
O8 C48 C47 120.8(2) . . ?
O8 C48 C43 121.0(2) . . ?
C47 C48 C43 118.2(2) . . ?
C50 C49 C47 120.0(2) . . ?
C50 C49 H49 120.0 . . ?
C47 C49 H49 120.0 . . ?
C49 C50 C51 120.6(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C46 119.9(2) . . ?
C51 C52 H52 120.1 . . ?
C46 C52 H52 120.1 . . ?
C56 C53 H53A 109.5 . . ?
C56 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C56 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 H54A 109.5 . . ?
C56 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C56 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C55 112.20(17) . . ?
C57 C56 C53 111.09(17) . . ?
C55 C56 C53 108.73(18) . . ?
C57 C56 C54 107.30(17) . . ?
C55 C56 C54 108.55(18) . . ?
C53 C56 C54 108.89(18) . . ?
C58 C57 C62 117.26(18) . . ?
C58 C57 C56 123.07(18) . . ?
C62 C57 C56 119.55(17) . . ?
C57 C58 C59 121.57(18) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C60 119.93(18) . . ?
C58 C59 S3 119.75(14) . . ?
C60 C59 S3 119.82(15) . . ?
O9 C60 C59 120.51(17) . . ?
O9 C60 C61 120.46(17) . . ?
C59 C60 C61 118.99(18) . . ?
C62 C61 C60 119.95(18) . . ?
C62 C61 S2 119.02(15) . . ?
C60 C61 S2 120.86(15) . . ?
C61 C62 C57 121.60(18) . . ?
C61 C62 H62 119.2 . . ?
C57 C62 H62 119.2 . . ?
O9 C63 C64 108.54(17) . . ?
O9 C63 H63A 110.0 . . ?
C64 C63 H63A 110.0 . . ?
O9 C63 H63B 110.0 . . ?
C64 C63 H63B 110.0 . . ?
H63A C63 H63B 108.4 . . ?
O10 C64 N3 125.2(2) . . ?
O10 C64 C63 123.32(19) . . ?
N3 C64 C63 111.44(18) . . ?
N3 C65 C66 121.88(19) . . ?
N3 C65 C70 118.65(19) . . ?
C66 C65 C70 119.46(19) . . ?
C67 C66 C65 120.5(2) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 120.9(2) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.5 . . ?
C69 C68 C67 119.8(2) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 120.90(19) . . ?
C68 C69 C74 117.61(19) . . ?
C70 C69 C74 121.5(2) . . ?
C69 C70 C65 118.38(19) . . ?
C69 C70 C71 119.77(18) . . ?
C65 C70 C71 121.85(18) . . ?
O11 C71 C70 122.71(18) . . ?
O11 C71 C72 118.8(2) . . ?
C70 C71 C72 118.53(18) . . ?
C78 C72 C73 119.9(2) . . ?
C78 C72 C71 118.6(2) . . ?
C73 C72 C71 121.5(2) . . ?
C75 C73 C72 119.3(2) . . ?
C75 C73 C74 119.9(2) . . ?
C72 C73 C74 120.76(19) . . ?
O12 C74 C73 121.4(2) . . ?
O12 C74 C69 120.7(2) . . ?
C73 C74 C69 117.89(18) . . ?
C76 C75 C73 120.5(2) . . ?
C76 C75 H75 119.7 . . ?
C73 C75 H75 119.7 . . ?
C75 C76 C77 120.4(2) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C76 C77 C78 120.2(2) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C77 C78 C72 119.8(2) . . ?
C77 C78 H78 120.1 . . ?
C72 C78 H78 120.1 . . ?
C82 C79 H79A 109.5 . . ?
C82 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C82 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 C80 H80A 109.5 . . ?
C82 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C82 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 C80 108.45(18) . . ?
C79 C82 C81 108.42(18) . . ?
C80 C82 C81 108.56(19) . . ?
C79 C82 C83 112.41(17) . . ?
C80 C82 C83 108.47(17) . . ?
C81 C82 C83 110.44(18) . . ?
C88 C83 C84 117.03(18) . . ?
C88 C83 C82 119.49(17) . . ?
C84 C83 C82 123.41(17) . . ?
C85 C84 C83 121.30(17) . . ?
C85 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?
C86 C85 C84 120.51(17) . . ?
C86 C85 S3 119.36(15) . . ?
C84 C85 S3 119.88(14) . . ?
O13 C86 C85 119.59(17) . . ?
O13 C86 C87 121.45(16) . . ?
C85 C86 C87 118.93(18) . . ?
C88 C87 C86 119.77(17) . . ?
C88 C87 S4 119.66(14) . . ?
C86 C87 S4 120.56(15) . . ?
C87 C88 C83 122.39(18) . . ?
C87 C88 H88 118.8 . . ?
C83 C88 H88 118.8 . . ?
O13 C89 C90 108.38(16) . . ?
O13 C89 H89A 110.0 . . ?
C90 C89 H89A 110.0 . . ?
O13 C89 H89B 110.0 . . ?
C90 C89 H89B 110.0 . . ?
H89A C89 H89B 108.4 . . ?
O14 C90 N4 124.9(2) . . ?
O14 C90 C89 122.70(19) . . ?
N4 C90 C89 112.38(18) . . ?
N4 C91 C92 121.73(19) . . ?
N4 C91 C96 119.03(19) . . ?
C92 C91 C96 119.24(19) . . ?
C93 C92 C91 120.5(2) . . ?
C93 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
C92 C93 C94 121.0(2) . . ?
C92 C93 H93 119.5 . . ?
C94 C93 H93 119.5 . . ?
C93 C94 C95 119.6(2) . . ?
C93 C94 H94 120.2 . . ?
C95 C94 H94 120.2 . . ?
C94 C95 C96 121.1(2) . . ?
C94 C95 C100 117.29(19) . . ?
C96 C95 C100 121.6(2) . . ?
C95 C96 C91 118.54(19) . . ?
C95 C96 C97 119.59(18) . . ?
C91 C96 C97 121.86(18) . . ?
O15 C97 C96 122.65(18) . . ?
O15 C97 C98 118.96(19) . . ?
C96 C97 C98 118.39(18) . . ?
C104 C98 C99 119.5(2) . . ?
C104 C98 C97 118.97(19) . . ?
C99 C98 C97 121.5(2) . . ?
C101 C99 C98 120.0(2) . . ?
C101 C99 C100 119.4(2) . . ?
C98 C99 C100 120.61(19) . . ?
O16 C100 C99 120.6(2) . . ?
O16 C100 C95 121.3(2) . . ?
C99 C100 C95 118.16(18) . . ?
C102 C101 C99 120.4(2) . . ?
C102 C101 H101 119.8 . . ?
C99 C101 H101 119.8 . . ?
C101 C102 C103 119.7(2) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C104 C103 C102 120.4(2) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C98 C104 C103 119.9(2) . . ?
C98 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
Cl1 C105 Cl3 111.3(4) . . ?
Cl1 C105 Cl2 109.4(4) . . ?
Cl3 C105 Cl2 109.9(3) . . ?
Cl1 C105 H4A 108.7 . . ?
Cl3 C105 H4A 108.7 . . ?
Cl2 C105 H4A 108.7 . . ?
Cl4 C106 Cl5 115.0(13) . . ?
Cl4 C106 Cl6 119.2(13) . . ?
Cl5 C106 Cl6 106.1(12) . . ?
Cl4 C106 H106 105.1 . . ?
Cl5 C106 H106 105.1 . . ?
Cl6 C106 H106 105.1 . . ?

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
C2 C4 C5 C6 -147.2(2) . . . . ?
C3 C4 C5 C6 -25.9(3) . . . . ?
C1 C4 C5 C6 93.7(3) . . . . ?
C2 C4 C5 C10 37.9(3) . . . . ?
C3 C4 C5 C10 159.2(3) . . . . ?
C1 C4 C5 C10 -81.2(3) . . . . ?
C10 C5 C6 C7 0.0(3) . . . . ?
C4 C5 C6 C7 -175.1(2) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C5 C6 C7 S1 -179.43(16) . . . . ?
C33 S1 C7 C6 -117.99(17) . . . . ?
C33 S1 C7 C8 63.82(18) . . . . ?
C11 O1 C8 C7 73.2(2) . . . . ?
C11 O1 C8 C9 -112.52(19) . . . . ?
C6 C7 C8 O1 175.68(18) . . . . ?
S1 C7 C8 O1 -6.1(3) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
S1 C7 C8 C9 179.56(14) . . . . ?
O1 C8 C9 C10 -175.00(17) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
O1 C8 C9 S4 9.9(2) . . . . ?
C7 C8 C9 S4 -175.50(14) . . . . ?
C87 S4 C9 C10 118.77(16) . . . . ?
C87 S4 C9 C8 -66.08(17) . . . . ?
C8 C9 C10 C5 -0.9(3) . . . . ?
S4 C9 C10 C5 174.22(16) . . . . ?
C6 C5 C10 C9 1.0(3) . . . . ?
C4 C5 C10 C9 176.19(19) . . . . ?
C8 O1 C11 C12 56.2(2) . . . . ?
C13 N1 C12 O2 -5.6(3) . . . . ?
C13 N1 C12 C11 171.95(18) . . . . ?
O1 C11 C12 O2 -54.2(3) . . . . ?
O1 C11 C12 N1 128.15(19) . . . . ?
C12 N1 C13 C14 36.7(3) . . . . ?
C12 N1 C13 C18 -143.7(2) . . . . ?
N1 C13 C14 C15 -178.40(19) . . . . ?
C18 C13 C14 C15 2.0(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C15 C16 C17 C22 176.4(2) . . . . ?
C16 C17 C18 C13 1.7(3) . . . . ?
C22 C17 C18 C13 -174.26(19) . . . . ?
C16 C17 C18 C19 179.90(19) . . . . ?
C22 C17 C18 C19 4.0(3) . . . . ?
C14 C13 C18 C17 -2.8(3) . . . . ?
N1 C13 C18 C17 177.61(18) . . . . ?
C14 C13 C18 C19 179.01(19) . . . . ?
N1 C13 C18 C19 -0.6(3) . . . . ?
C17 C18 C19 O3 179.7(2) . . . . ?
C13 C18 C19 O3 -2.2(3) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C13 C18 C19 C20 177.73(18) . . . . ?
O3 C19 C20 C26 -1.2(3) . . . . ?
C18 C19 C20 C26 178.9(2) . . . . ?
O3 C19 C20 C21 178.2(2) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
C26 C20 C21 C23 0.3(3) . . . . ?
C19 C20 C21 C23 -179.0(2) . . . . ?
C26 C20 C21 C22 179.6(2) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C21 C22 O4 -175.2(2) . . . . ?
C23 C21 C22 O4 4.1(4) . . . . ?
C20 C21 C22 C17 3.1(3) . . . . ?
C23 C21 C22 C17 -177.6(2) . . . . ?
C16 C17 C22 O4 -3.1(3) . . . . ?
C18 C17 C22 O4 173.0(2) . . . . ?
C16 C17 C22 C21 178.6(2) . . . . ?
C18 C17 C22 C21 -5.4(3) . . . . ?
C20 C21 C23 C24 -0.5(4) . . . . ?
C22 C21 C23 C24 -179.7(2) . . . . ?
C21 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C20 -0.2(4) . . . . ?
C21 C20 C26 C25 0.0(4) . . . . ?
C19 C20 C26 C25 179.3(2) . . . . ?
C27 C30 C31 C32 -9.4(3) . . . . ?
C29 C30 C31 C32 -131.6(2) . . . . ?
C28 C30 C31 C32 109.9(2) . . . . ?
C27 C30 C31 C36 174.3(2) . . . . ?
C29 C30 C31 C36 52.1(3) . . . . ?
C28 C30 C31 C36 -66.5(3) . . . . ?
C36 C31 C32 C33 4.2(3) . . . . ?
C30 C31 C32 C33 -172.22(19) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C31 C32 C33 S1 175.65(15) . . . . ?
C7 S1 C33 C34 -124.26(16) . . . . ?
C7 S1 C33 C32 58.96(17) . . . . ?
C37 O5 C34 C33 -95.8(2) . . . . ?
C37 O5 C34 C35 82.6(2) . . . . ?
C32 C33 C34 O5 175.28(17) . . . . ?
S1 C33 C34 O5 -1.5(2) . . . . ?
C32 C33 C34 C35 -3.1(3) . . . . ?
S1 C33 C34 C35 -179.94(14) . . . . ?
O5 C34 C35 C36 -174.16(16) . . . . ?
C33 C34 C35 C36 4.3(3) . . . . ?
O5 C34 C35 S2 3.1(2) . . . . ?
C33 C34 C35 S2 -178.50(14) . . . . ?
C61 S2 C35 C36 -114.45(16) . . . . ?
C61 S2 C35 C34 68.32(17) . . . . ?
C34 C35 C36 C31 -1.1(3) . . . . ?
S2 C35 C36 C31 -178.37(15) . . . . ?
C32 C31 C36 C35 -3.1(3) . . . . ?
C30 C31 C36 C35 173.49(18) . . . . ?
C34 O5 C37 C38 -165.67(18) . . . . ?
C39 N2 C38 O6 1.5(4) . . . . ?
C39 N2 C38 C37 -175.3(2) . . . . ?
O5 C37 C38 O6 148.2(2) . . . . ?
O5 C37 C38 N2 -34.9(3) . . . . ?
C38 N2 C39 C40 -19.9(3) . . . . ?
C38 N2 C39 C44 160.5(2) . . . . ?
N2 C39 C40 C41 179.7(2) . . . . ?
C44 C39 C40 C41 -0.7(3) . . . . ?
C39 C40 C41 C42 -0.6(4) . . . . ?
C40 C41 C42 C43 1.1(4) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C41 C42 C43 C48 -179.1(2) . . . . ?
C42 C43 C44 C39 -1.0(3) . . . . ?
C48 C43 C44 C39 177.8(2) . . . . ?
C42 C43 C44 C45 179.9(2) . . . . ?
C48 C43 C44 C45 -1.3(3) . . . . ?
N2 C39 C44 C43 -178.93(19) . . . . ?
C40 C39 C44 C43 1.5(3) . . . . ?
N2 C39 C44 C45 0.2(3) . . . . ?
C40 C39 C44 C45 -179.43(19) . . . . ?
C43 C44 C45 O7 -175.7(2) . . . . ?
C39 C44 C45 O7 5.2(3) . . . . ?
C43 C44 C45 C46 3.5(3) . . . . ?
C39 C44 C45 C46 -175.58(18) . . . . ?
O7 C45 C46 C47 174.32(19) . . . . ?
C44 C45 C46 C47 -4.9(3) . . . . ?
O7 C45 C46 C52 -4.7(3) . . . . ?
C44 C45 C46 C52 176.08(18) . . . . ?
C52 C46 C47 C49 2.3(3) . . . . ?
C45 C46 C47 C49 -176.69(19) . . . . ?
C52 C46 C47 C48 -177.10(19) . . . . ?
C45 C46 C47 C48 3.9(3) . . . . ?
C49 C47 C48 O8 -2.1(3) . . . . ?
C46 C47 C48 O8 177.3(2) . . . . ?
C49 C47 C48 C43 179.1(2) . . . . ?
C46 C47 C48 C43 -1.5(3) . . . . ?
C42 C43 C48 O8 0.3(3) . . . . ?
C44 C43 C48 O8 -178.6(2) . . . . ?
C42 C43 C48 C47 179.1(2) . . . . ?
C44 C43 C48 C47 0.2(3) . . . . ?
C46 C47 C49 C50 -1.9(3) . . . . ?
C48 C47 C49 C50 177.6(2) . . . . ?
C47 C49 C50 C51 -0.1(3) . . . . ?
C49 C50 C51 C52 1.7(3) . . . . ?
C50 C51 C52 C46 -1.2(3) . . . . ?
C47 C46 C52 C51 -0.8(3) . . . . ?
C45 C46 C52 C51 178.23(19) . . . . ?
C55 C56 C57 C58 -15.3(3) . . . . ?
C53 C56 C57 C58 -137.2(2) . . . . ?
C54 C56 C57 C58 103.9(2) . . . . ?
C55 C56 C57 C62 168.90(18) . . . . ?
C53 C56 C57 C62 47.0(2) . . . . ?
C54 C56 C57 C62 -72.0(2) . . . . ?
C62 C57 C58 C59 6.5(3) . . . . ?
C56 C57 C58 C59 -169.38(18) . . . . ?
C57 C58 C59 C60 -0.3(3) . . . . ?
C57 C58 C59 S3 171.56(15) . . . . ?
C85 S3 C59 C58 124.27(15) . . . . ?
C85 S3 C59 C60 -63.87(17) . . . . ?
C63 O9 C60 C59 -90.8(2) . . . . ?
C63 O9 C60 C61 87.0(2) . . . . ?
C58 C59 C60 O9 170.98(16) . . . . ?
S3 C59 C60 O9 -0.9(2) . . . . ?
C58 C59 C60 C61 -6.9(3) . . . . ?
S3 C59 C60 C61 -178.70(15) . . . . ?
O9 C60 C61 C62 -170.25(17) . . . . ?
C59 C60 C61 C62 7.6(3) . . . . ?
O9 C60 C61 S2 5.0(3) . . . . ?
C59 C60 C61 S2 -177.20(14) . . . . ?
C35 S2 C61 C62 -123.79(17) . . . . ?
C35 S2 C61 C60 60.94(18) . . . . ?
C60 C61 C62 C57 -1.2(3) . . . . ?
S2 C61 C62 C57 -176.51(15) . . . . ?
C58 C57 C62 C61 -5.8(3) . . . . ?
C56 C57 C62 C61 170.27(18) . . . . ?
C60 O9 C63 C64 -178.24(16) . . . . ?
C65 N3 C64 O10 9.4(4) . . . . ?
C65 N3 C64 C63 -171.77(19) . . . . ?
O9 C63 C64 O10 -30.7(3) . . . . ?
O9 C63 C64 N3 150.44(18) . . . . ?
C64 N3 C65 C66 -13.2(3) . . . . ?
C64 N3 C65 C70 165.6(2) . . . . ?
N3 C65 C66 C67 178.4(2) . . . . ?
C70 C65 C66 C67 -0.4(3) . . . . ?
C65 C66 C67 C68 0.1(3) . . . . ?
C66 C67 C68 C69 -0.5(3) . . . . ?
C67 C68 C69 C70 1.1(3) . . . . ?
C67 C68 C69 C74 -178.1(2) . . . . ?
C68 C69 C70 C65 -1.4(3) . . . . ?
C74 C69 C70 C65 177.74(18) . . . . ?
C68 C69 C70 C71 179.12(19) . . . . ?
C74 C69 C70 C71 -1.7(3) . . . . ?
N3 C65 C70 C69 -177.78(18) . . . . ?
C66 C65 C70 C69 1.1(3) . . . . ?
N3 C65 C70 C71 1.7(3) . . . . ?
C66 C65 C70 C71 -179.48(19) . . . . ?
C69 C70 C71 O11 -177.55(19) . . . . ?
C65 C70 C71 O11 3.0(3) . . . . ?
C69 C70 C71 C72 3.1(3) . . . . ?
C65 C70 C71 C72 -176.32(18) . . . . ?
O11 C71 C72 C78 -1.8(3) . . . . ?
C70 C71 C72 C78 177.51(18) . . . . ?
O11 C71 C72 C73 178.51(19) . . . . ?
C70 C71 C72 C73 -2.2(3) . . . . ?
C78 C72 C73 C75 -0.1(3) . . . . ?
C71 C72 C73 C75 179.51(19) . . . . ?
C78 C72 C73 C74 -179.96(19) . . . . ?
C71 C72 C73 C74 -0.3(3) . . . . ?
C75 C73 C74 O12 1.5(3) . . . . ?
C72 C73 C74 O12 -178.7(2) . . . . ?
C75 C73 C74 C69 -178.07(19) . . . . ?
C72 C73 C74 C69 1.7(3) . . . . ?
C68 C69 C74 O12 -1.1(3) . . . . ?
C70 C69 C74 O12 179.72(19) . . . . ?
C68 C69 C74 C73 178.46(19) . . . . ?
C70 C69 C74 C73 -0.7(3) . . . . ?
C72 C73 C75 C76 -0.4(3) . . . . ?
C74 C73 C75 C76 179.4(2) . . . . ?
C73 C75 C76 C77 0.6(3) . . . . ?
C75 C76 C77 C78 -0.3(4) . . . . ?
C76 C77 C78 C72 -0.3(4) . . . . ?
C73 C72 C78 C77 0.5(3) . . . . ?
C71 C72 C78 C77 -179.2(2) . . . . ?
C79 C82 C83 C88 168.19(18) . . . . ?
C80 C82 C83 C88 -71.9(2) . . . . ?
C81 C82 C83 C88 47.0(2) . . . . ?
C79 C82 C83 C84 -15.0(3) . . . . ?
C80 C82 C83 C84 104.9(2) . . . . ?
C81 C82 C83 C84 -136.3(2) . . . . ?
C88 C83 C84 C85 2.4(3) . . . . ?
C82 C83 C84 C85 -174.47(17) . . . . ?
C83 C84 C85 C86 -0.8(3) . . . . ?
C83 C84 C85 S3 173.57(14) . . . . ?
C59 S3 C85 C86 -68.65(16) . . . . ?
C59 S3 C85 C84 116.92(15) . . . . ?
C89 O13 C86 C85 -101.31(19) . . . . ?
C89 O13 C86 C87 80.7(2) . . . . ?
C84 C85 C86 O13 -179.80(16) . . . . ?
S3 C85 C86 O13 5.8(2) . . . . ?
C84 C85 C86 C87 -1.7(3) . . . . ?
S3 C85 C86 C87 -176.11(13) . . . . ?
O13 C86 C87 C88 -179.41(16) . . . . ?
C85 C86 C87 C88 2.6(3) . . . . ?
O13 C86 C87 S4 -0.5(2) . . . . ?
C85 C86 C87 S4 -178.53(13) . . . . ?
C9 S4 C87 C88 -66.56(16) . . . . ?
C9 S4 C87 C86 114.52(16) . . . . ?
C86 C87 C88 C83 -0.9(3) . . . . ?
S4 C87 C88 C83 -179.85(14) . . . . ?
C84 C83 C88 C87 -1.5(3) . . . . ?
C82 C83 C88 C87 175.44(17) . . . . ?
C86 O13 C89 C90 173.32(15) . . . . ?
C91 N4 C90 O14 -3.7(4) . . . . ?
C91 N4 C90 C89 174.99(18) . . . . ?
O13 C89 C90 O14 -35.2(3) . . . . ?
O13 C89 C90 N4 146.00(17) . . . . ?
C90 N4 C91 C92 -3.2(3) . . . . ?
C90 N4 C91 C96 177.4(2) . . . . ?
N4 C91 C92 C93 179.53(19) . . . . ?
C96 C91 C92 C93 -1.1(3) . . . . ?
C91 C92 C93 C94 1.0(3) . . . . ?
C92 C93 C94 C95 0.1(3) . . . . ?
C93 C94 C95 C96 -1.2(3) . . . . ?
C93 C94 C95 C100 177.53(19) . . . . ?
C94 C95 C96 C91 1.1(3) . . . . ?
C100 C95 C96 C91 -177.55(18) . . . . ?
C94 C95 C96 C97 -178.40(19) . . . . ?
C100 C95 C96 C97 3.0(3) . . . . ?
N4 C91 C96 C95 179.45(18) . . . . ?
C92 C91 C96 C95 0.0(3) . . . . ?
N4 C91 C96 C97 -1.1(3) . . . . ?
C92 C91 C96 C97 179.49(18) . . . . ?
C95 C96 C97 O15 178.65(19) . . . . ?
C91 C96 C97 O15 -0.8(3) . . . . ?
C95 C96 C97 C98 -2.1(3) . . . . ?
C91 C96 C97 C98 178.46(18) . . . . ?
O15 C97 C98 C104 -0.9(3) . . . . ?
C96 C97 C98 C104 179.81(19) . . . . ?
O15 C97 C98 C99 177.8(2) . . . . ?
C96 C97 C98 C99 -1.5(3) . . . . ?
C104 C98 C99 C101 2.2(3) . . . . ?
C97 C98 C99 C101 -176.41(19) . . . . ?
C104 C98 C99 C100 -177.2(2) . . . . ?
C97 C98 C99 C100 4.2(3) . . . . ?
C101 C99 C100 O16 -3.0(3) . . . . ?
C98 C99 C100 O16 176.4(2) . . . . ?
C101 C99 C100 C95 177.35(19) . . . . ?
C98 C99 C100 C95 -3.3(3) . . . . ?
C94 C95 C100 O16 1.2(3) . . . . ?
C96 C95 C100 O16 179.9(2) . . . . ?
C94 C95 C100 C99 -179.06(19) . . . . ?
C96 C95 C100 C99 -0.4(3) . . . . ?
C98 C99 C101 C102 -1.1(3) . . . . ?
C100 C99 C101 C102 178.3(2) . . . . ?
C99 C101 C102 C103 -0.9(3) . . . . ?
C101 C102 C103 C104 1.8(4) . . . . ?
C99 C98 C104 C103 -1.3(3) . . . . ?
C97 C98 C104 C103 177.3(2) . . . . ?
C102 C103 C104 C98 -0.6(4) . . . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.060



