# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_PTZ1-0714
_database_code_depnum_ccdc_archive 'CCDC 2172358'
loop_
_audit_author_name
_audit_author_address
'Lingling Li'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_audit_creation_date             2022-08-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H82 N2 O4 S2, 1[CH3CN]'
_chemical_formula_sum            'C96 H85 N3 O4 S2'
_chemical_formula_weight         1408.78
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.891(5)
_cell_length_b                   8.271(3)
_cell_length_c                   44.433(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.813(10)
_cell_angle_gamma                90
_cell_volume                     7487(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.88
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.5939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1194 before and 0.0809 after correction.
The Ratio of minimum to maximum transmission is 0.7898.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            74059
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        61.338
_diffrn_reflns_theta_max         61.338
_diffrn_reflns_theta_min         4.081
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6230
_reflns_number_total             11181
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         11181
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1193
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3121
_refine_ls_wR_factor_ref         0.3619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C93-C94
 1.54 with sigma of 0.02
 C91-C86
 3 with sigma of 0.04
3. Rigid bond restraints
 O2, C91
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O3, C83
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C91, O2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O4, C87
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O1, C79
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O3, C46
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C45, O4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O2, C16
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 O1, C15
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C46, C45
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C91) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C92)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C83)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C91) = Uanis(C85) = Uanis(C86) = Uanis(C92)
Uanis(C93) = Uanis(C94) = Uanis(C84) = Uanis(C83)
Uanis(O3) = Uanis(C83) = Uanis(C84) = Uanis(C94) = Uanis(C93)
Uanis(O4) = Uanis(C87) = Uanis(C88) = Uanis(C89) = Uanis(C90)
Uanis(O2) = Uanis(C91) = Uanis(C85) = Uanis(C86) = Uanis(C92)
Uanis(O1) = Uanis(C79) = Uanis(C80) = Uanis(C81) = Uanis(C82)
5. Rigid body (RIGU) restrains
 O2, C91
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed X: C83(0.32961) C91(1.13492)
 Fixed Y: C83(-0.196059) C91(0.120341)
 Fixed Z: C83(0.41978) C91(0.728121)
7.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C83(H83A,H83B), C84(H84A,
 H84B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B),
 C94(H94A,H94B), C85(H85A,H85B), C86(H86A,H86B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C6(H6), C8(H8), C11(H11), C14(H14), C19(H19), C22(H22),
 C24(H24), C23(H23), C27(H27), C30(H30), C33(H33), C36(H36), C37(H37), C38(H38),
  C41(H41), C44(H44), C49(H49), C52(H52), C53(H53), C54(H54), C57(H57),
 C60(H60), C63(H63), C65(H65), C72(H72), C74(H74)
7.c Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C76(H76A,H76B,
 H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C82(H82A,H82B,H82C), C90(H90A,
 H90B,H90C), C93(H93A,H93B,H93C), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58230(7) 0.4295(2) 0.63485(4) 0.0651(5) Uani 1 1 d . . . . .
O1 O 1.0360(3) 0.1614(7) 0.76327(12) 0.0970(10) Uani 1 1 d . U . . .
C1 C 0.5873(3) 0.2196(8) 0.68286(15) 0.0637(16) Uani 1 1 d . . . . .
N1 N 0.5183(2) 0.2007(6) 0.67197(13) 0.0679(14) Uani 1 1 d . . . . .
S2 S 0.73876(7) 0.6894(2) 0.55334(3) 0.0639(5) Uani 1 1 d . . . . .
O2 O 1.1104(4) 0.2802(9) 0.72315(16) 0.1301(14) Uani 1 1 d . U . . .
C2 C 0.6231(3) 0.3112(7) 0.66617(13) 0.0595(15) Uani 1 1 d . . . . .
N2 N 0.8306(2) 0.7063(6) 0.50949(11) 0.0617(12) Uani 1 1 d . . . . .
C3 C 0.6900(3) 0.3207(8) 0.67505(14) 0.0633(16) Uani 1 1 d . . . . .
H3 H 0.712949 0.379795 0.662416 0.076 Uiso 1 1 calc R U . . .
O3 O 0.3258(3) -0.0532(8) 0.43524(15) 0.1193(12) Uani 1 1 d . U . . .
C5 C 0.6882(3) 0.1632(8) 0.72054(15) 0.0714(17) Uani 1 1 d . . . . .
C4 C 0.7267(3) 0.2469(8) 0.70204(14) 0.0633(16) Uani 1 1 d . . . . .
O4 O 0.3979(3) 0.0884(9) 0.39444(15) 0.1253(13) Uani 1 1 d . U . . .
C7 C 0.7244(3) 0.0917(9) 0.74924(16) 0.0782(19) Uani 1 1 d . . . . .
H7 H 0.700949 0.039498 0.762501 0.094 Uiso 1 1 calc R U . . .
C6 C 0.6208(3) 0.1475(8) 0.71051(16) 0.0748(18) Uani 1 1 d . . . . .
H6 H 0.596924 0.086980 0.722510 0.090 Uiso 1 1 calc R U . . .
C8 C 0.7901(4) 0.0979(9) 0.75737(16) 0.084(2) Uani 1 1 d . . . . .
H8 H 0.811583 0.047430 0.776096 0.100 Uiso 1 1 calc R U . . .
C9 C 0.8286(3) 0.1753(8) 0.73959(15) 0.0699(17) Uani 1 1 d . . . . .
C11 C 0.8355(3) 0.3240(7) 0.69331(14) 0.0630(16) Uani 1 1 d . . . . .
H11 H 0.813883 0.377161 0.674905 0.076 Uiso 1 1 calc R U . . .
C10 C 0.7972(3) 0.2511(7) 0.71152(14) 0.0629(16) Uani 1 1 d . . . . .
C13 C 0.9358(3) 0.2460(8) 0.72940(15) 0.0688(17) Uani 1 1 d . . . . .
C12 C 0.9033(3) 0.3226(8) 0.70074(14) 0.0645(16) Uani 1 1 d . . . . .
C15 C 1.0071(3) 0.2381(8) 0.73682(15) 0.0692(17) Uani 1 1 d . U . . .
C14 C 0.8990(4) 0.1771(9) 0.74771(15) 0.0763(19) Uani 1 1 d . . . . .
H14 H 0.920827 0.128350 0.766565 0.092 Uiso 1 1 calc R U . . .
C16 C 1.0423(4) 0.2941(9) 0.71732(17) 0.0833(19) Uani 1 1 d . U . . .
C17 C 1.0128(3) 0.3774(8) 0.68907(14) 0.0659(16) Uani 1 1 d . . . . .
C19 C 0.9147(3) 0.4676(8) 0.65290(14) 0.0624(16) Uani 1 1 d . . . . .
H19 H 0.868383 0.480499 0.647523 0.075 Uiso 1 1 calc R U . . .
C18 C 0.9426(3) 0.3898(7) 0.68063(14) 0.0608(15) Uani 1 1 d . . . . .
C20 C 0.9508(3) 0.5259(8) 0.63316(14) 0.0630(16) Uani 1 1 d . . . . .
C22 C 1.0498(3) 0.4420(8) 0.66920(15) 0.0717(18) Uani 1 1 d . . . . .
H22 H 1.096283 0.436317 0.675055 0.086 Uiso 1 1 calc R U . . .
C21 C 1.0206(3) 0.5142(8) 0.64111(15) 0.0675(17) Uani 1 1 d . . . . .
C25 C 0.9590(3) 0.6373(8) 0.58176(15) 0.0657(16) Uani 1 1 d . . . . .
C24 C 1.0299(3) 0.6331(8) 0.59262(16) 0.0725(17) Uani 1 1 d . . . . .
H24 H 1.056657 0.673899 0.579649 0.087 Uiso 1 1 calc R U . . .
C23 C 1.0589(3) 0.5731(9) 0.62056(15) 0.0731(18) Uani 1 1 d . . . . .
H23 H 1.105435 0.569929 0.626607 0.088 Uiso 1 1 calc R U . . .
C26 C 0.9207(3) 0.5925(7) 0.60276(14) 0.0616(15) Uani 1 1 d . . . . .
C27 C 0.8523(3) 0.6092(7) 0.59263(14) 0.0568(14) Uani 1 1 d . . . . .
H27 H 0.825370 0.589118 0.606860 0.068 Uiso 1 1 calc R U . . .
C28 C 0.8232(3) 0.6531(7) 0.56320(13) 0.0582(15) Uani 1 1 d . . . . .
C29 C 0.8624(3) 0.6794(7) 0.54114(14) 0.0608(15) Uani 1 1 d . . . . .
C30 C 0.9290(3) 0.6772(8) 0.55188(14) 0.0676(17) Uani 1 1 d . . . . .
H30 H 0.955990 0.704643 0.538012 0.081 Uiso 1 1 calc R U . . .
C31 C 0.7684(3) 0.6430(7) 0.49669(14) 0.0615(15) Uani 1 1 d . . . . .
C32 C 0.7230(3) 0.6113(7) 0.51541(13) 0.0595(15) Uani 1 1 d . . . . .
C33 C 0.6646(3) 0.5345(7) 0.50424(14) 0.0610(15) Uani 1 1 d . . . . .
H33 H 0.636474 0.512490 0.517876 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6446(3) 0.4863(7) 0.47267(14) 0.0625(15) Uani 1 1 d . . . . .
C35 C 0.6876(3) 0.5312(8) 0.45328(15) 0.0656(16) Uani 1 1 d . . . . .
C36 C 0.7473(3) 0.6072(8) 0.46543(15) 0.0712(17) Uani 1 1 d . . . . .
H36 H 0.774666 0.635724 0.451824 0.085 Uiso 1 1 calc R U . . .
C37 C 0.6660(4) 0.4959(9) 0.42120(15) 0.0759(18) Uani 1 1 d . . . . .
H37 H 0.692952 0.526746 0.407548 0.091 Uiso 1 1 calc R U . . .
C38 C 0.6080(3) 0.4197(9) 0.40944(16) 0.0748(18) Uani 1 1 d . . . . .
H38 H 0.594627 0.403104 0.387800 0.090 Uiso 1 1 calc R U . . .
C39 C 0.5669(3) 0.3642(8) 0.42924(15) 0.0685(17) Uani 1 1 d . . . . .
C40 C 0.5847(3) 0.4000(7) 0.46112(14) 0.0612(15) Uani 1 1 d . . . . .
C41 C 0.5456(3) 0.3400(8) 0.47984(15) 0.0650(16) Uani 1 1 d . . . . .
H41 H 0.557019 0.366302 0.501170 0.078 Uiso 1 1 calc R U . . .
C42 C 0.4905(3) 0.2433(7) 0.46952(15) 0.0656(16) Uani 1 1 d . . . . .
C43 C 0.4714(3) 0.2100(8) 0.43695(16) 0.0690(17) Uani 1 1 d . . . . .
C44 C 0.5098(3) 0.2705(8) 0.41794(16) 0.0710(18) Uani 1 1 d . . . . .
H44 H 0.497360 0.248529 0.396449 0.085 Uiso 1 1 calc R U . . .
C45 C 0.4157(3) 0.1088(9) 0.42585(17) 0.0796(18) Uani 1 1 d . U . . .
C46 C 0.3825(4) 0.0412(9) 0.44515(19) 0.0858(19) Uani 1 1 d . U . . .
C47 C 0.3969(3) 0.0720(8) 0.47773(16) 0.0673(17) Uani 1 1 d . . . . .
C48 C 0.4511(3) 0.1781(7) 0.49010(15) 0.0656(16) Uani 1 1 d . . . . .
C49 C 0.4669(3) 0.2059(7) 0.52172(15) 0.0637(16) Uani 1 1 d . . . . .
H49 H 0.503988 0.271283 0.530041 0.076 Uiso 1 1 calc R U . . .
C50 C 0.4304(3) 0.1414(7) 0.54188(16) 0.0665(17) Uani 1 1 d . . . . .
C51 C 0.3763(3) 0.0427(8) 0.52933(18) 0.0722(18) Uani 1 1 d . . . . .
C52 C 0.3616(3) 0.0106(8) 0.49765(18) 0.0746(19) Uani 1 1 d . . . . .
H52 H 0.325286 -0.057393 0.489518 0.090 Uiso 1 1 calc R U . . .
C53 C 0.3406(3) -0.0302(8) 0.55098(18) 0.0709(18) Uani 1 1 d . . . . .
H53 H 0.304228 -0.098615 0.543065 0.085 Uiso 1 1 calc R U . . .
C54 C 0.3566(3) -0.0049(8) 0.57998(19) 0.0771(19) Uani 1 1 d . . . . .
H54 H 0.331131 -0.053334 0.592795 0.092 Uiso 1 1 calc R U . . .
C55 C 0.4137(3) 0.0977(7) 0.59460(18) 0.0706(18) Uani 1 1 d . . . . .
C56 C 0.4485(3) 0.1702(7) 0.57432(15) 0.0635(16) Uani 1 1 d . . . . .
C57 C 0.5010(3) 0.2732(7) 0.58867(15) 0.0587(15) Uani 1 1 d . . . . .
H57 H 0.522727 0.335522 0.576000 0.070 Uiso 1 1 calc R U . . .
C58 C 0.5206(3) 0.2855(7) 0.61897(16) 0.0623(15) Uani 1 1 d . . . . .
C59 C 0.4913(3) 0.1976(8) 0.63948(15) 0.0643(16) Uani 1 1 d . . . . .
C60 C 0.4354(3) 0.1088(8) 0.62640(16) 0.0710(17) Uani 1 1 d . . . . .
H60 H 0.411806 0.055117 0.639428 0.085 Uiso 1 1 calc R U . . .
C61 C 0.4779(3) 0.1555(8) 0.69266(15) 0.0697(17) Uani 1 1 d . . . . .
C62 C 0.4460(4) 0.2762(9) 0.70466(19) 0.085(2) Uani 1 1 d . . . . .
C63 C 0.4104(5) 0.2373(11) 0.7262(2) 0.104(3) Uani 1 1 d . . . . .
H63 H 0.390677 0.321746 0.735471 0.125 Uiso 1 1 calc R U . . .
C64 C 0.4026(4) 0.0831(14) 0.7346(2) 0.108(3) Uani 1 1 d . . . . .
C65 C 0.4322(4) -0.0397(10) 0.7220(2) 0.099(2) Uani 1 1 d . . . . .
H65 H 0.425047 -0.148475 0.727298 0.119 Uiso 1 1 calc R U . . .
C66 C 0.4730(4) -0.0070(9) 0.70138(18) 0.082(2) Uani 1 1 d . . . . .
C67 C 0.5058(4) -0.1411(9) 0.6867(2) 0.101(3) Uani 1 1 d . . . . .
H67A H 0.477377 -0.236603 0.683455 0.151 Uiso 1 1 calc R U . . .
H67B H 0.547977 -0.169050 0.700378 0.151 Uiso 1 1 calc R U . . .
H67C H 0.513282 -0.103860 0.666812 0.151 Uiso 1 1 calc R U . . .
C68 C 0.4511(5) 0.4519(9) 0.6944(2) 0.105(3) Uani 1 1 d . . . . .
H68A H 0.415671 0.474509 0.676393 0.158 Uiso 1 1 calc R U . . .
H68B H 0.493595 0.468631 0.688957 0.158 Uiso 1 1 calc R U . . .
H68C H 0.447335 0.524949 0.711291 0.158 Uiso 1 1 calc R U . . .
C69 C 0.3622(6) 0.0402(19) 0.7594(3) 0.175(6) Uani 1 1 d . . . . .
H69A H 0.329899 0.125514 0.759957 0.262 Uiso 1 1 calc R U . . .
H69B H 0.392016 0.031207 0.779775 0.262 Uiso 1 1 calc R U . . .
H69C H 0.339427 -0.062954 0.754076 0.262 Uiso 1 1 calc R U . . .
C70 C 0.8732(3) 0.7529(8) 0.48973(14) 0.0628(16) Uani 1 1 d . . . . .
C71 C 0.9075(3) 0.6358(8) 0.47680(15) 0.0704(17) Uani 1 1 d . . . . .
C72 C 0.9465(4) 0.6871(9) 0.45772(18) 0.086(2) Uani 1 1 d . . . . .
H72 H 0.970147 0.608658 0.448965 0.103 Uiso 1 1 calc R U . . .
C73 C 0.9530(4) 0.8490(10) 0.45052(19) 0.089(2) Uani 1 1 d . . . . .
C74 C 0.9177(4) 0.9637(9) 0.4634(2) 0.100(3) Uani 1 1 d . . . . .
H74 H 0.921141 1.074714 0.458568 0.120 Uiso 1 1 calc R U . . .
C75 C 0.8778(4) 0.9187(8) 0.48324(17) 0.0770(19) Uani 1 1 d . . . . .
C76 C 0.8424(5) 1.0433(10) 0.4979(2) 0.103(3) Uani 1 1 d . . . . .
H76A H 0.842141 1.146419 0.487019 0.155 Uiso 1 1 calc R U . . .
H76B H 0.864724 1.056970 0.519586 0.155 Uiso 1 1 calc R U . . .
H76C H 0.797112 1.007791 0.496644 0.155 Uiso 1 1 calc R U . . .
C77 C 0.9021(3) 0.4609(8) 0.48435(17) 0.0762(18) Uani 1 1 d . . . . .
H77A H 0.870565 0.408006 0.467631 0.114 Uiso 1 1 calc R U . . .
H77B H 0.887100 0.450791 0.503652 0.114 Uiso 1 1 calc R U . . .
H77C H 0.945154 0.409137 0.486713 0.114 Uiso 1 1 calc R U . . .
C78 C 0.9964(5) 0.9003(12) 0.4281(3) 0.128(4) Uani 1 1 d . . . . .
H78A H 0.969794 0.959905 0.410740 0.192 Uiso 1 1 calc R U . . .
H78B H 1.014890 0.803779 0.420452 0.192 Uiso 1 1 calc R U . . .
H78C H 1.032186 0.969527 0.439058 0.192 Uiso 1 1 calc R U . . .
C79 C 1.0747(4) 0.2627(10) 0.78677(18) 0.0970(10) Uani 1 1 d . U . . .
H79A H 1.095994 0.348673 0.776934 0.116 Uiso 1 1 calc R U . . .
H79B H 1.109675 0.197258 0.799956 0.116 Uiso 1 1 calc R U . . .
C80 C 1.0328(4) 0.3388(10) 0.80646(18) 0.0970(10) Uani 1 1 d . . . . .
H80A H 1.006566 0.253460 0.813726 0.116 Uiso 1 1 calc R U . . .
H80B H 1.001823 0.415672 0.793729 0.116 Uiso 1 1 calc R U . . .
C81 C 1.0727(4) 0.4269(11) 0.83397(18) 0.0970(10) Uani 1 1 d . . . . .
H81A H 1.098748 0.512851 0.826790 0.116 Uiso 1 1 calc R U . . .
H81B H 1.103724 0.350321 0.846769 0.116 Uiso 1 1 calc R U . . .
C82 C 1.0287(4) 0.5027(10) 0.85371(18) 0.0970(10) Uani 1 1 d . . . . .
H82A H 1.000269 0.584667 0.841553 0.145 Uiso 1 1 calc R U . . .
H82B H 1.056135 0.553424 0.872023 0.145 Uiso 1 1 calc R U . . .
H82C H 1.001498 0.418466 0.860112 0.145 Uiso 1 1 calc R U . . .
C83 C 0.329610 -0.196059 0.419780 0.1193(12) Uani 1 1 d . U . . .
H83A H 0.358850 -0.271466 0.433769 0.143 Uiso 1 1 calc R U . . .
H83B H 0.349701 -0.174239 0.401998 0.143 Uiso 1 1 calc R U . . .
C84 C 0.2650(5) -0.2754(13) 0.4084(2) 0.1193(12) Uani 1 1 d . U . . .
H84A H 0.270137 -0.353235 0.392189 0.143 Uiso 1 1 calc R U . . .
H84B H 0.255370 -0.339375 0.425705 0.143 Uiso 1 1 calc R U . . .
C87 C 0.3372(5) 0.1718(14) 0.3816(2) 0.1253(13) Uani 1 1 d . U . . .
H87A H 0.341179 0.287694 0.387249 0.150 Uiso 1 1 calc R U . . .
H87B H 0.300856 0.124698 0.389717 0.150 Uiso 1 1 calc R U . . .
C88 C 0.3233(5) 0.1533(14) 0.3469(2) 0.1253(13) Uani 1 1 d . . . . .
H88A H 0.358539 0.204716 0.338534 0.150 Uiso 1 1 calc R U . . .
H88B H 0.320957 0.037446 0.341130 0.150 Uiso 1 1 calc R U . . .
C89 C 0.2589(5) 0.2343(14) 0.3341(2) 0.1253(13) Uani 1 1 d . . . . .
H89A H 0.222424 0.166038 0.337722 0.150 Uiso 1 1 calc R U . . .
H89B H 0.257060 0.339717 0.344433 0.150 Uiso 1 1 calc R U . . .
C90 C 0.2534(5) 0.2571(14) 0.3023(2) 0.1253(13) Uani 1 1 d . . . . .
H90A H 0.260716 0.153945 0.292700 0.188 Uiso 1 1 calc R U . . .
H90B H 0.286239 0.335877 0.299009 0.188 Uiso 1 1 calc R U . . .
H90C H 0.209366 0.297314 0.292886 0.188 Uiso 1 1 calc R U . . .
C91 C 1.134920 0.120341 0.728121 0.1301(14) Uani 1 1 d D U . . .
H91A H 1.100459 0.043904 0.717868 0.156 Uiso 1 1 calc R U . . .
H91B H 1.144575 0.097149 0.750533 0.156 Uiso 1 1 calc R U . . .
C94 C 0.2114(5) -0.1853(13) 0.3968(2) 0.1193(12) Uani 1 1 d D U . . .
H94A H 0.178271 -0.260590 0.385072 0.143 Uiso 1 1 calc R U . . .
H94B H 0.223893 -0.112042 0.381471 0.143 Uiso 1 1 calc R U . . .
C93 C 0.1785(5) -0.0901(12) 0.4143(2) 0.1193(12) Uani 1 1 d D U . . .
H93A H 0.189217 -0.127037 0.435796 0.179 Uiso 1 1 calc R U . . .
H93B H 0.131083 -0.098962 0.406080 0.179 Uiso 1 1 calc R U . . .
H93C H 0.192065 0.022912 0.413370 0.179 Uiso 1 1 calc R U . . .
C85 C 1.1968(6) 0.0911(14) 0.7161(2) 0.1301(14) Uani 1 1 d . U . . .
H85A H 1.224832 0.188766 0.719575 0.156 Uiso 1 1 calc R U . . .
H85B H 1.221915 0.000362 0.727546 0.156 Uiso 1 1 calc R U . . .
C86 C 1.1810(6) 0.0544(14) 0.6843(2) 0.1301(14) Uani 1 1 d D U . . .
H86A H 1.218327 0.083493 0.675009 0.156 Uiso 1 1 calc R U . . .
H86B H 1.142395 0.118598 0.673977 0.156 Uiso 1 1 calc R U . . .
C92 C 1.1666(6) -0.1171(14) 0.6797(2) 0.1301(14) Uani 1 1 d . U . . .
H92A H 1.173144 -0.171048 0.699841 0.195 Uiso 1 1 calc R U . . .
H92B H 1.196036 -0.164842 0.667793 0.195 Uiso 1 1 calc R U . . .
H92C H 1.120970 -0.131046 0.668524 0.195 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 C2 1.759(6) . ?
S1 C58 1.782(6) . ?
O1 C15 1.354(8) . ?
O1 C79 1.440(9) . ?
C1 N1 1.425(8) . ?
C1 C2 1.389(9) . ?
C1 C6 1.405(9) . ?
N1 C59 1.428(8) . ?
N1 C61 1.428(8) . ?
S2 C28 1.747(6) . ?
S2 C32 1.766(6) . ?
O2 C16 1.394(10) . ?
O2 C91 1.417(7) . ?
C2 C3 1.369(8) . ?
N2 C29 1.434(7) . ?
N2 C31 1.398(8) . ?
N2 C70 1.434(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(8) . ?
O3 C46 1.405(10) . ?
O3 C83 1.378(7) . ?
C5 C4 1.448(9) . ?
C5 C7 1.456(9) . ?
C5 C6 1.384(9) . ?
C4 C10 1.441(9) . ?
O4 C45 1.373(9) . ?
O4 C87 1.446(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.340(10) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.401(10) . ?
C9 C10 1.420(8) . ?
C9 C14 1.435(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(9) . ?
C11 C12 1.381(9) . ?
C13 C12 1.449(9) . ?
C13 C15 1.453(9) . ?
C13 C14 1.361(10) . ?
C12 C18 1.451(9) . ?
C15 C16 1.338(10) . ?
C14 H14 0.9500 . ?
C16 C17 1.445(9) . ?
C17 C18 1.435(8) . ?
C17 C22 1.401(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.397(8) . ?
C19 C20 1.366(9) . ?
C20 C21 1.426(9) . ?
C20 C26 1.465(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.396(9) . ?
C21 C23 1.426(9) . ?
C25 C24 1.452(9) . ?
C25 C26 1.408(9) . ?
C25 C30 1.377(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.349(9) . ?
C23 H23 0.9500 . ?
C26 C27 1.405(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.364(8) . ?
C28 C29 1.427(8) . ?
C29 C30 1.367(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.419(9) . ?
C31 C36 1.393(9) . ?
C32 C33 1.367(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.429(8) . ?
C34 C35 1.425(9) . ?
C34 C40 1.434(9) . ?
C35 C36 1.394(9) . ?
C35 C37 1.427(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.362(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.434(10) . ?
C39 C40 1.414(8) . ?
C39 C44 1.419(9) . ?
C40 C41 1.381(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(8) . ?
C42 C43 1.440(9) . ?
C42 C48 1.462(9) . ?
C43 C44 1.380(10) . ?
C43 C45 1.430(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.340(11) . ?
C46 C47 1.435(10) . ?
C47 C48 1.440(9) . ?
C47 C52 1.369(10) . ?
C48 C49 1.389(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.404(9) . ?
C50 C51 1.406(9) . ?
C50 C56 1.427(9) . ?
C51 C52 1.398(10) . ?
C51 C53 1.471(10) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.275(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.491(9) . ?
C55 C56 1.410(9) . ?
C55 C60 1.388(9) . ?
C56 C57 1.423(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.321(8) . ?
C58 C59 1.408(9) . ?
C59 C60 1.392(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.373(10) . ?
C61 C66 1.409(9) . ?
C62 C63 1.374(11) . ?
C62 C68 1.534(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.349(12) . ?
C64 C65 1.371(13) . ?
C64 C69 1.570(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.411(12) . ?
C66 C67 1.525(11) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.402(9) . ?
C70 C75 1.410(9) . ?
C71 C72 1.366(10) . ?
C71 C77 1.496(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(10) . ?
C73 C74 1.399(11) . ?
C73 C78 1.547(11) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(11) . ?
C75 C76 1.499(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.506(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.507(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.539(12) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.485(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C94 1.348(13) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.513(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.496(13) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.408(13) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C85 1.525(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C93 1.389(11) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.407(13) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C92 1.456(15) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 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
C2 S1 C58 97.1(3) . . ?
C15 O1 C79 115.3(6) . . ?
C2 C1 N1 120.2(5) . . ?
C2 C1 C6 118.4(6) . . ?
C6 C1 N1 121.4(6) . . ?
C1 N1 C59 119.2(5) . . ?
C1 N1 C61 120.5(5) . . ?
C61 N1 C59 119.3(5) . . ?
C28 S2 C32 98.1(3) . . ?
C16 O2 C91 115.1(6) . . ?
C1 C2 S1 120.2(4) . . ?
C3 C2 S1 118.8(5) . . ?
C3 C2 C1 120.9(5) . . ?
C29 N2 C70 115.2(5) . . ?
C31 N2 C29 121.9(5) . . ?
C31 N2 C70 119.8(5) . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.2(6) . . ?
C4 C3 H3 118.4 . . ?
C83 O3 C46 119.6(6) . . ?
C4 C5 C7 116.4(6) . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 C7 122.5(6) . . ?
C3 C4 C5 115.1(5) . . ?
C3 C4 C10 124.4(5) . . ?
C10 C4 C5 120.4(5) . . ?
C45 O4 C87 111.0(7) . . ?
C5 C7 H7 119.2 . . ?
C8 C7 C5 121.5(6) . . ?
C8 C7 H7 119.2 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(6) . . ?
C5 C6 H6 119.5 . . ?
C7 C8 H8 118.4 . . ?
C7 C8 C9 123.2(6) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C10 119.1(6) . . ?
C8 C9 C14 123.2(6) . . ?
C10 C9 C14 117.7(6) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C12 C11 C10 123.2(6) . . ?
C9 C10 C4 119.3(6) . . ?
C11 C10 C4 121.4(5) . . ?
C11 C10 C9 119.2(6) . . ?
C12 C13 C15 118.4(6) . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 C15 122.1(6) . . ?
C11 C12 C13 118.0(6) . . ?
C11 C12 C18 122.7(5) . . ?
C13 C12 C18 119.3(5) . . ?
O1 C15 C13 117.1(6) . . ?
C16 C15 O1 121.4(6) . . ?
C16 C15 C13 121.4(6) . . ?
C9 C14 H14 118.8 . . ?
C13 C14 C9 122.5(6) . . ?
C13 C14 H14 118.8 . . ?
O2 C16 C17 115.0(7) . . ?
C15 C16 O2 122.5(6) . . ?
C15 C16 C17 122.6(7) . . ?
C18 C17 C16 118.4(6) . . ?
C22 C17 C16 122.8(6) . . ?
C22 C17 C18 118.9(5) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C20 C19 C18 123.2(5) . . ?
C17 C18 C12 119.8(5) . . ?
C19 C18 C12 122.5(5) . . ?
C19 C18 C17 117.7(6) . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 C26 122.6(5) . . ?
C21 C20 C26 117.4(6) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 C17 122.3(6) . . ?
C21 C22 H22 118.8 . . ?
C22 C21 C20 118.0(6) . . ?
C22 C21 C23 121.6(6) . . ?
C23 C21 C20 120.4(6) . . ?
C26 C25 C24 117.5(6) . . ?
C30 C25 C24 122.6(6) . . ?
C30 C25 C26 119.8(6) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 C25 122.1(6) . . ?
C23 C24 H24 118.9 . . ?
C21 C23 H23 119.6 . . ?
C24 C23 C21 120.9(6) . . ?
C24 C23 H23 119.6 . . ?
C25 C26 C20 121.2(5) . . ?
C27 C26 C20 122.1(6) . . ?
C27 C26 C25 116.7(5) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.6(6) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 S2 119.8(4) . . ?
C27 C28 C29 119.8(5) . . ?
C29 C28 S2 120.2(4) . . ?
C28 C29 N2 119.0(5) . . ?
C30 C29 N2 124.0(5) . . ?
C30 C29 C28 117.0(5) . . ?
C25 C30 H30 118.3 . . ?
C29 C30 C25 123.4(6) . . ?
C29 C30 H30 118.3 . . ?
N2 C31 C32 120.8(5) . . ?
C36 C31 N2 123.1(6) . . ?
C36 C31 C32 116.1(6) . . ?
C31 C32 S2 118.9(4) . . ?
C33 C32 S2 118.6(5) . . ?
C33 C32 C31 122.2(6) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 121.9(6) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C40 122.2(6) . . ?
C35 C34 C33 115.8(6) . . ?
C35 C34 C40 122.1(6) . . ?
C34 C35 C37 116.6(6) . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 C37 122.5(6) . . ?
C31 C36 C35 122.8(6) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C35 C37 H37 118.8 . . ?
C38 C37 C35 122.4(7) . . ?
C38 C37 H37 118.8 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(6) . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 119.2(6) . . ?
C40 C39 C44 118.8(6) . . ?
C44 C39 C38 122.0(6) . . ?
C39 C40 C34 118.5(6) . . ?
C41 C40 C34 123.3(6) . . ?
C41 C40 C39 118.0(6) . . ?
C40 C41 H41 117.8 . . ?
C40 C41 C42 124.4(6) . . ?
C42 C41 H41 117.8 . . ?
C41 C42 C43 117.7(6) . . ?
C41 C42 C48 123.0(6) . . ?
C43 C42 C48 119.3(6) . . ?
C44 C43 C42 118.5(6) . . ?
C44 C43 C45 122.6(6) . . ?
C45 C43 C42 118.7(7) . . ?
C39 C44 H44 118.7 . . ?
C43 C44 C39 122.6(6) . . ?
C43 C44 H44 118.7 . . ?
O4 C45 C43 116.0(7) . . ?
C46 C45 O4 122.5(7) . . ?
C46 C45 C43 121.4(7) . . ?
O3 C46 C47 112.9(7) . . ?
C45 C46 O3 123.5(7) . . ?
C45 C46 C47 123.3(7) . . ?
C46 C47 C48 117.7(7) . . ?
C52 C47 C46 124.3(6) . . ?
C52 C47 C48 118.0(6) . . ?
C47 C48 C42 119.3(6) . . ?
C49 C48 C42 122.0(6) . . ?
C49 C48 C47 118.5(6) . . ?
C48 C49 H49 118.6 . . ?
C48 C49 C50 122.8(6) . . ?
C50 C49 H49 118.6 . . ?
C49 C50 C51 118.0(6) . . ?
C49 C50 C56 121.5(6) . . ?
C51 C50 C56 120.5(6) . . ?
C50 C51 C53 117.3(6) . . ?
C52 C51 C50 119.1(7) . . ?
C52 C51 C53 123.5(6) . . ?
C47 C52 C51 123.5(6) . . ?
C47 C52 H52 118.3 . . ?
C51 C52 H52 118.3 . . ?
C51 C53 H53 118.8 . . ?
C54 C53 C51 122.4(6) . . ?
C54 C53 H53 118.8 . . ?
C53 C54 H54 118.7 . . ?
C53 C54 C55 122.6(7) . . ?
C55 C54 H54 118.7 . . ?
C56 C55 C54 116.1(7) . . ?
C60 C55 C54 122.0(6) . . ?
C60 C55 C56 121.6(6) . . ?
C55 C56 C50 121.1(6) . . ?
C55 C56 C57 115.0(6) . . ?
C57 C56 C50 123.9(6) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 C56 122.4(6) . . ?
C58 C57 H57 118.8 . . ?
C57 C58 S1 119.2(5) . . ?
C57 C58 C59 122.6(6) . . ?
C59 C58 S1 118.0(5) . . ?
C58 C59 N1 121.0(5) . . ?
C60 C59 N1 122.5(6) . . ?
C60 C59 C58 116.5(6) . . ?
C55 C60 C59 121.0(6) . . ?
C55 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C62 C61 N1 117.8(6) . . ?
C62 C61 C66 121.1(6) . . ?
C66 C61 N1 121.1(6) . . ?
C61 C62 C63 119.0(7) . . ?
C61 C62 C68 120.1(7) . . ?
C63 C62 C68 120.9(7) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 C62 122.2(8) . . ?
C64 C63 H63 118.9 . . ?
C63 C64 C65 119.5(8) . . ?
C63 C64 C69 121.7(10) . . ?
C65 C64 C69 118.7(10) . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.1(7) . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 116.9(7) . . ?
C61 C66 C67 120.6(7) . . ?
C65 C66 C67 122.2(7) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N2 120.6(5) . . ?
C71 C70 C75 121.5(6) . . ?
C75 C70 N2 117.9(6) . . ?
C70 C71 C77 120.3(6) . . ?
C72 C71 C70 118.0(6) . . ?
C72 C71 C77 121.6(6) . . ?
C71 C72 H72 118.5 . . ?
C71 C72 C73 122.9(7) . . ?
C73 C72 H72 118.5 . . ?
C72 C73 C74 118.1(7) . . ?
C72 C73 C78 120.9(8) . . ?
C74 C73 C78 121.0(7) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 C73 121.5(7) . . ?
C75 C74 H74 119.3 . . ?
C70 C75 C76 121.1(7) . . ?
C74 C75 C70 117.9(7) . . ?
C74 C75 C76 121.0(7) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O1 C79 H79A 109.4 . . ?
O1 C79 H79B 109.4 . . ?
O1 C79 C80 111.0(7) . . ?
H79A C79 H79B 108.0 . . ?
C80 C79 H79A 109.4 . . ?
C80 C79 H79B 109.4 . . ?
C79 C80 H80A 109.1 . . ?
C79 C80 H80B 109.1 . . ?
C79 C80 C81 112.6(7) . . ?
H80A C80 H80B 107.8 . . ?
C81 C80 H80A 109.1 . . ?
C81 C80 H80B 109.1 . . ?
C80 C81 H81A 109.3 . . ?
C80 C81 H81B 109.3 . . ?
C80 C81 C82 111.4(7) . . ?
H81A C81 H81B 108.0 . . ?
C82 C81 H81A 109.3 . . ?
C82 C81 H81B 109.3 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O3 C83 H83A 108.9 . . ?
O3 C83 H83B 108.9 . . ?
O3 C83 C84 113.5(5) . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 H83A 108.9 . . ?
C84 C83 H83B 108.9 . . ?
C83 C84 H84A 107.3 . . ?
C83 C84 H84B 107.3 . . ?
H84A C84 H84B 106.9 . . ?
C94 C84 C83 120.1(9) . . ?
C94 C84 H84A 107.3 . . ?
C94 C84 H84B 107.3 . . ?
O4 C87 H87A 110.1 . . ?
O4 C87 H87B 110.1 . . ?
O4 C87 C88 107.9(8) . . ?
H87A C87 H87B 108.4 . . ?
C88 C87 H87A 110.1 . . ?
C88 C87 H87B 110.1 . . ?
C87 C88 H88A 110.3 . . ?
C87 C88 H88B 110.3 . . ?
H88A C88 H88B 108.6 . . ?
C89 C88 C87 107.0(9) . . ?
C89 C88 H88A 110.3 . . ?
C89 C88 H88B 110.3 . . ?
C88 C89 H89A 110.1 . . ?
C88 C89 H89B 110.1 . . ?
H89A C89 H89B 108.4 . . ?
C90 C89 C88 107.9(9) . . ?
C90 C89 H89A 110.1 . . ?
C90 C89 H89B 110.1 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O2 C91 H91A 108.9 . . ?
O2 C91 H91B 108.9 . . ?
O2 C91 C85 113.5(5) . . ?
H91A C91 H91B 107.7 . . ?
C85 C91 H91A 108.9 . . ?
C85 C91 H91B 108.9 . . ?
C84 C94 H94A 106.1 . . ?
C84 C94 H94B 106.1 . . ?
C84 C94 C93 124.9(10) . . ?
H94A C94 H94B 106.3 . . ?
C93 C94 H94A 106.1 . . ?
C93 C94 H94B 106.1 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C85 H85A 109.4 . . ?
C91 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C86 C85 C91 111.0(9) . . ?
C86 C85 H85A 109.4 . . ?
C86 C85 H85B 109.4 . . ?
C85 C86 H86A 109.6 . . ?
C85 C86 H86B 109.6 . . ?
C85 C86 C92 110.2(10) . . ?
H86A C86 H86B 108.1 . . ?
C92 C86 H86A 109.6 . . ?
C92 C86 H86B 109.6 . . ?
C86 C92 H92A 109.5 . . ?
C86 C92 H92B 109.5 . . ?
C86 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 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
S1 C2 C3 C4 171.9(5) . . . . ?
S1 C58 C59 N1 -11.6(8) . . . . ?
S1 C58 C59 C60 168.5(5) . . . . ?
O1 C15 C16 O2 -1.2(11) . . . . ?
O1 C15 C16 C17 -179.5(6) . . . . ?
O1 C79 C80 C81 172.0(6) . . . . ?
C1 N1 C59 C58 -31.2(8) . . . . ?
C1 N1 C59 C60 148.8(6) . . . . ?
C1 N1 C61 C62 97.1(8) . . . . ?
C1 N1 C61 C66 -80.6(8) . . . . ?
C1 C2 C3 C4 -3.4(10) . . . . ?
N1 C1 C2 S1 9.8(8) . . . . ?
N1 C1 C2 C3 -175.0(6) . . . . ?
N1 C1 C6 C5 178.4(6) . . . . ?
N1 C59 C60 C55 -174.6(6) . . . . ?
N1 C61 C62 C63 -175.7(7) . . . . ?
N1 C61 C62 C68 3.4(11) . . . . ?
N1 C61 C66 C65 179.8(7) . . . . ?
N1 C61 C66 C67 -5.5(11) . . . . ?
S2 C28 C29 N2 -11.6(8) . . . . ?
S2 C28 C29 C30 168.4(5) . . . . ?
S2 C32 C33 C34 171.9(5) . . . . ?
O2 C16 C17 C18 177.0(6) . . . . ?
O2 C16 C17 C22 -1.0(10) . . . . ?
O2 C91 C85 C86 -83.7(10) . . . . ?
C2 S1 C58 C57 -142.8(5) . . . . ?
C2 S1 C58 C59 41.8(5) . . . . ?
C2 C1 N1 C59 32.5(8) . . . . ?
C2 C1 N1 C61 -159.1(6) . . . . ?
C2 C1 C6 C5 -1.8(10) . . . . ?
C2 C3 C4 C5 -1.8(9) . . . . ?
C2 C3 C4 C10 178.2(6) . . . . ?
N2 C29 C30 C25 -174.1(6) . . . . ?
N2 C31 C32 S2 12.7(8) . . . . ?
N2 C31 C32 C33 -173.2(6) . . . . ?
N2 C31 C36 C35 174.2(6) . . . . ?
N2 C70 C71 C72 178.8(6) . . . . ?
N2 C70 C71 C77 -2.2(9) . . . . ?
N2 C70 C75 C74 -178.3(7) . . . . ?
N2 C70 C75 C76 3.3(10) . . . . ?
C3 C4 C10 C9 178.6(6) . . . . ?
C3 C4 C10 C11 -3.2(10) . . . . ?
O3 C46 C47 C48 -175.3(6) . . . . ?
O3 C46 C47 C52 3.0(10) . . . . ?
O3 C83 C84 C94 38.7(11) . . . . ?
C5 C4 C10 C9 -1.4(9) . . . . ?
C5 C4 C10 C11 176.8(6) . . . . ?
C5 C7 C8 C9 1.4(12) . . . . ?
C4 C5 C7 C8 -2.6(11) . . . . ?
C4 C5 C6 C1 -3.4(11) . . . . ?
O4 C45 C46 O3 -1.6(12) . . . . ?
O4 C45 C46 C47 -174.6(6) . . . . ?
O4 C87 C88 C89 177.6(9) . . . . ?
C7 C5 C4 C3 -177.4(6) . . . . ?
C7 C5 C4 C10 2.5(9) . . . . ?
C7 C5 C6 C1 179.3(7) . . . . ?
C7 C8 C9 C10 -0.1(11) . . . . ?
C7 C8 C9 C14 -177.7(7) . . . . ?
C6 C1 N1 C59 -147.7(6) . . . . ?
C6 C1 N1 C61 20.7(9) . . . . ?
C6 C1 C2 S1 -170.0(5) . . . . ?
C6 C1 C2 C3 5.2(10) . . . . ?
C6 C5 C4 C3 5.1(10) . . . . ?
C6 C5 C4 C10 -174.9(6) . . . . ?
C6 C5 C7 C8 174.9(7) . . . . ?
C8 C9 C10 C4 0.2(10) . . . . ?
C8 C9 C10 C11 -178.1(6) . . . . ?
C8 C9 C14 C13 176.7(7) . . . . ?
C11 C12 C18 C17 -177.0(6) . . . . ?
C11 C12 C18 C19 3.0(10) . . . . ?
C10 C9 C14 C13 -0.9(10) . . . . ?
C10 C11 C12 C13 -2.1(9) . . . . ?
C10 C11 C12 C18 175.9(6) . . . . ?
C13 C12 C18 C17 1.0(9) . . . . ?
C13 C12 C18 C19 -179.0(6) . . . . ?
C13 C15 C16 O2 -176.5(6) . . . . ?
C13 C15 C16 C17 5.2(11) . . . . ?
C12 C11 C10 C4 -176.3(6) . . . . ?
C12 C11 C10 C9 1.9(10) . . . . ?
C12 C13 C15 O1 -178.0(6) . . . . ?
C12 C13 C15 C16 -2.6(10) . . . . ?
C12 C13 C14 C9 0.8(10) . . . . ?
C15 O1 C79 C80 86.6(8) . . . . ?
C15 C13 C12 C11 177.5(6) . . . . ?
C15 C13 C12 C18 -0.5(9) . . . . ?
C15 C13 C14 C9 -175.9(6) . . . . ?
C15 C16 C17 C18 -4.6(10) . . . . ?
C15 C16 C17 C22 177.4(7) . . . . ?
C14 C9 C10 C4 177.8(6) . . . . ?
C14 C9 C10 C11 -0.4(9) . . . . ?
C14 C13 C12 C11 0.7(9) . . . . ?
C14 C13 C12 C18 -177.4(6) . . . . ?
C14 C13 C15 O1 -1.2(10) . . . . ?
C14 C13 C15 C16 174.2(7) . . . . ?
C16 O2 C91 C85 146.1(7) . . . . ?
C16 C17 C18 C12 1.4(9) . . . . ?
C16 C17 C18 C19 -178.6(6) . . . . ?
C16 C17 C22 C21 176.3(6) . . . . ?
C17 C22 C21 C20 1.9(10) . . . . ?
C17 C22 C21 C23 -177.3(6) . . . . ?
C19 C20 C21 C22 0.2(9) . . . . ?
C19 C20 C21 C23 179.3(6) . . . . ?
C19 C20 C26 C25 -173.8(6) . . . . ?
C19 C20 C26 C27 3.8(9) . . . . ?
C18 C17 C22 C21 -1.7(10) . . . . ?
C18 C19 C20 C21 -2.5(9) . . . . ?
C18 C19 C20 C26 173.6(6) . . . . ?
C20 C19 C18 C12 -177.4(6) . . . . ?
C20 C19 C18 C17 2.6(9) . . . . ?
C20 C21 C23 C24 -3.4(10) . . . . ?
C20 C26 C27 C28 -172.2(6) . . . . ?
C22 C17 C18 C12 179.5(6) . . . . ?
C22 C17 C18 C19 -0.6(9) . . . . ?
C22 C21 C23 C24 175.7(7) . . . . ?
C21 C20 C26 C25 2.4(9) . . . . ?
C21 C20 C26 C27 180.0(5) . . . . ?
C25 C24 C23 C21 -1.6(11) . . . . ?
C25 C26 C27 C28 5.5(9) . . . . ?
C24 C25 C26 C20 -7.0(9) . . . . ?
C24 C25 C26 C27 175.2(6) . . . . ?
C24 C25 C30 C29 179.0(6) . . . . ?
C26 C20 C21 C22 -176.1(6) . . . . ?
C26 C20 C21 C23 3.0(9) . . . . ?
C26 C25 C24 C23 6.8(10) . . . . ?
C26 C25 C30 C29 1.4(10) . . . . ?
C26 C27 C28 S2 -174.1(5) . . . . ?
C26 C27 C28 C29 1.8(9) . . . . ?
C27 C28 C29 N2 172.5(5) . . . . ?
C27 C28 C29 C30 -7.5(9) . . . . ?
C28 S2 C32 C31 -40.4(5) . . . . ?
C28 S2 C32 C33 145.2(5) . . . . ?
C28 C29 C30 C25 5.9(10) . . . . ?
C29 N2 C31 C32 27.1(8) . . . . ?
C29 N2 C31 C36 -152.8(6) . . . . ?
C29 N2 C70 C71 83.4(7) . . . . ?
C29 N2 C70 C75 -98.2(7) . . . . ?
C30 C25 C24 C23 -170.8(7) . . . . ?
C30 C25 C26 C20 170.6(6) . . . . ?
C30 C25 C26 C27 -7.1(9) . . . . ?
C31 N2 C29 C28 -27.8(8) . . . . ?
C31 N2 C29 C30 152.2(6) . . . . ?
C31 N2 C70 C71 -77.3(7) . . . . ?
C31 N2 C70 C75 101.2(7) . . . . ?
C31 C32 C33 C34 -2.3(9) . . . . ?
C32 S2 C28 C27 -144.2(5) . . . . ?
C32 S2 C28 C29 39.9(5) . . . . ?
C32 C31 C36 C35 -5.6(9) . . . . ?
C32 C33 C34 C35 -3.3(9) . . . . ?
C32 C33 C34 C40 177.4(6) . . . . ?
C33 C34 C35 C36 4.3(9) . . . . ?
C33 C34 C35 C37 -175.0(6) . . . . ?
C33 C34 C40 C39 176.8(5) . . . . ?
C33 C34 C40 C41 -7.9(9) . . . . ?
C34 C35 C36 C31 0.2(10) . . . . ?
C34 C35 C37 C38 -1.6(10) . . . . ?
C34 C40 C41 C42 -173.9(6) . . . . ?
C35 C34 C40 C39 -2.4(9) . . . . ?
C35 C34 C40 C41 172.9(6) . . . . ?
C35 C37 C38 C39 -2.9(11) . . . . ?
C36 C31 C32 S2 -167.5(5) . . . . ?
C36 C31 C32 C33 6.6(9) . . . . ?
C36 C35 C37 C38 179.1(7) . . . . ?
C37 C35 C36 C31 179.5(6) . . . . ?
C37 C38 C39 C40 4.8(10) . . . . ?
C37 C38 C39 C44 -173.6(7) . . . . ?
C38 C39 C40 C34 -2.1(9) . . . . ?
C38 C39 C40 C41 -177.6(6) . . . . ?
C38 C39 C44 C43 177.0(6) . . . . ?
C39 C40 C41 C42 1.4(9) . . . . ?
C40 C34 C35 C36 -176.4(6) . . . . ?
C40 C34 C35 C37 4.3(9) . . . . ?
C40 C39 C44 C43 -1.4(10) . . . . ?
C40 C41 C42 C43 -2.9(9) . . . . ?
C40 C41 C42 C48 178.3(6) . . . . ?
C41 C42 C43 C44 2.2(9) . . . . ?
C41 C42 C43 C45 178.9(6) . . . . ?
C41 C42 C48 C47 -176.7(6) . . . . ?
C41 C42 C48 C49 -1.3(9) . . . . ?
C42 C43 C44 C39 -0.1(10) . . . . ?
C42 C43 C45 O4 176.7(6) . . . . ?
C42 C43 C45 C46 -2.1(10) . . . . ?
C42 C48 C49 C50 -178.6(6) . . . . ?
C43 C42 C48 C47 4.6(8) . . . . ?
C43 C42 C48 C49 180.0(6) . . . . ?
C43 C45 C46 O3 177.1(7) . . . . ?
C43 C45 C46 C47 4.1(11) . . . . ?
C44 C39 C40 C34 176.3(6) . . . . ?
C44 C39 C40 C41 0.8(9) . . . . ?
C44 C43 C45 O4 -6.6(10) . . . . ?
C44 C43 C45 C46 174.6(7) . . . . ?
C45 O4 C87 C88 176.2(8) . . . . ?
C45 C43 C44 C39 -176.8(6) . . . . ?
C45 C46 C47 C48 -1.6(10) . . . . ?
C45 C46 C47 C52 176.6(7) . . . . ?
C46 O3 C83 C84 -175.0(7) . . . . ?
C46 C47 C48 C42 -2.7(8) . . . . ?
C46 C47 C48 C49 -178.3(6) . . . . ?
C46 C47 C52 C51 -179.7(6) . . . . ?
C47 C48 C49 C50 -3.2(9) . . . . ?
C48 C42 C43 C44 -179.0(6) . . . . ?
C48 C42 C43 C45 -2.3(9) . . . . ?
C48 C47 C52 C51 -1.4(9) . . . . ?
C48 C49 C50 C51 1.0(9) . . . . ?
C48 C49 C50 C56 179.0(5) . . . . ?
C49 C50 C51 C52 1.1(9) . . . . ?
C49 C50 C51 C53 177.1(5) . . . . ?
C49 C50 C56 C55 -176.5(6) . . . . ?
C49 C50 C56 C57 4.5(9) . . . . ?
C50 C51 C52 C47 -0.8(10) . . . . ?
C50 C51 C53 C54 0.9(9) . . . . ?
C50 C56 C57 C58 -173.4(6) . . . . ?
C51 C50 C56 C55 1.6(9) . . . . ?
C51 C50 C56 C57 -177.5(6) . . . . ?
C51 C53 C54 C55 -1.4(10) . . . . ?
C52 C47 C48 C42 178.9(6) . . . . ?
C52 C47 C48 C49 3.3(9) . . . . ?
C52 C51 C53 C54 176.8(7) . . . . ?
C53 C51 C52 C47 -176.6(6) . . . . ?
C53 C54 C55 C56 1.8(10) . . . . ?
C53 C54 C55 C60 -172.2(7) . . . . ?
C54 C55 C56 C50 -1.8(8) . . . . ?
C54 C55 C56 C57 177.3(5) . . . . ?
C54 C55 C60 C59 176.1(6) . . . . ?
C55 C56 C57 C58 7.5(8) . . . . ?
C56 C50 C51 C52 -177.0(6) . . . . ?
C56 C50 C51 C53 -1.0(9) . . . . ?
C56 C55 C60 C59 2.4(10) . . . . ?
C56 C57 C58 S1 -175.0(5) . . . . ?
C56 C57 C58 C59 0.1(9) . . . . ?
C57 C58 C59 N1 173.2(6) . . . . ?
C57 C58 C59 C60 -6.7(9) . . . . ?
C58 S1 C2 C1 -41.5(6) . . . . ?
C58 S1 C2 C3 143.2(5) . . . . ?
C58 C59 C60 C55 5.4(9) . . . . ?
C59 N1 C61 C62 -94.5(8) . . . . ?
C59 N1 C61 C66 87.8(8) . . . . ?
C60 C55 C56 C50 172.2(6) . . . . ?
C60 C55 C56 C57 -8.7(9) . . . . ?
C61 N1 C59 C58 160.3(6) . . . . ?
C61 N1 C59 C60 -19.8(9) . . . . ?
C61 C62 C63 C64 -4.0(14) . . . . ?
C62 C61 C66 C65 2.1(11) . . . . ?
C62 C61 C66 C67 176.9(7) . . . . ?
C62 C63 C64 C65 1.6(16) . . . . ?
C62 C63 C64 C69 179.6(10) . . . . ?
C63 C64 C65 C66 2.8(15) . . . . ?
C64 C65 C66 C61 -4.5(13) . . . . ?
C64 C65 C66 C67 -179.2(8) . . . . ?
C66 C61 C62 C63 2.0(12) . . . . ?
C66 C61 C62 C68 -178.9(7) . . . . ?
C68 C62 C63 C64 176.9(9) . . . . ?
C69 C64 C65 C66 -175.3(9) . . . . ?
C70 N2 C29 C28 172.0(5) . . . . ?
C70 N2 C29 C30 -8.0(8) . . . . ?
C70 N2 C31 C32 -173.6(5) . . . . ?
C70 N2 C31 C36 6.5(9) . . . . ?
C70 C71 C72 C73 -0.4(11) . . . . ?
C71 C70 C75 C74 0.1(10) . . . . ?
C71 C70 C75 C76 -178.3(7) . . . . ?
C71 C72 C73 C74 -0.2(13) . . . . ?
C71 C72 C73 C78 -178.5(8) . . . . ?
C72 C73 C74 C75 0.8(13) . . . . ?
C73 C74 C75 C70 -0.7(12) . . . . ?
C73 C74 C75 C76 177.6(8) . . . . ?
C75 C70 C71 C72 0.5(10) . . . . ?
C75 C70 C71 C77 179.4(6) . . . . ?
C77 C71 C72 C73 -179.3(7) . . . . ?
C78 C73 C74 C75 179.1(9) . . . . ?
C79 O1 C15 C13 -113.9(7) . . . . ?
C79 O1 C15 C16 70.7(9) . . . . ?
C79 C80 C81 C82 -179.8(7) . . . . ?
C83 O3 C46 C45 63.0(9) . . . . ?
C83 O3 C46 C47 -123.4(6) . . . . ?
C83 C84 C94 C93 -73.5(14) . . . . ?
C87 O4 C45 C43 -109.2(8) . . . . ?
C87 O4 C45 C46 69.6(10) . . . . ?
C87 C88 C89 C90 164.5(9) . . . . ?
C91 O2 C16 C15 56.6(9) . . . . ?
C91 O2 C16 C17 -125.0(6) . . . . ?
C91 C85 C86 C92 -84.5(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 168 electrons were 
found in a volume of 940Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH3CN] per Asymmetric Unit 
which account for 88 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.243 -0.849 0.631 227.5 42.4 '1 CH3CN'
2 0.243 -0.414 0.131 227.5 42.4 '1 CH3CN'
3 0.115 0.675 0.449 7.2 0.0 ?
4 0.115 0.825 0.949 7.2 0.0 ?
5 0.757 -0.031 0.369 227.5 42.3 '1 CH3CN'
6 0.757 -0.547 0.869 227.5 42.3 '1 CH3CN'
7 0.885 0.175 0.051 7.2 0.0 ?
8 0.885 0.325 0.551 7.2 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_PTZ1-0714           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal is not diffracting to higher angle.
;
_vrf_PLAT084_PTZ1-0714           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.36 Report
RESPONSE: The diffraction is not strong enough to rich higher wR2 value. 
;
_vrf_PLAT340_PTZ1-0714           
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01015 Ang.
RESPONSE: This is attributed to fixing the disorder of OR substituents.
However, the bond precision of bonds on the backbone is good enough.
;
_vrf_PLAT413_PTZ1-0714           
;
PROBLEM: Short Inter XH3 .. XHn H82B ..H93B . 1.96 Ang.
RESPONSE: This is attributed to the disorder of OR substituents.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_PTZ-Oxi
_database_code_depnum_ccdc_archive 'CCDC 2172326'
loop_
_audit_author_name
_audit_author_address
'Lingling Li'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_audit_creation_date             2022-08-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H46 N2 O8 S2, C H Cl3, 1[CHCl3]'
_chemical_formula_sum            'C80 H48 Cl6 N2 O8 S2'
_chemical_formula_weight         1442.02
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.745(4)
_cell_length_b                   14.782(4)
_cell_length_c                   19.522(4)
_cell_angle_alpha                82.434(12)
_cell_angle_beta                 83.954(19)
_cell_angle_gamma                80.211(17)
_cell_volume                     3579.9(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.700
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    3.206
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.8770.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63310
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.543
_diffrn_reflns_theta_min         2.291
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9348
_reflns_number_total             13170
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         13170
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1239P)²+0.7391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C85 \\sim Cl2A-C85
 with sigma of 0.02
 Cl1-C85 \\sim Cl1A-C85
 with sigma of 0.02
 Cl3-C85 \\sim Cl3A-C85
 with sigma of 0.02
3. Rigid bond restraints
 C63, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C64, C65
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C66, C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1A, Cl2A, Cl3A, C85
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C85, Cl1, Cl3, Cl2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl2A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl3A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(Cl3A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
5. Rigid body (RIGU) restrains
 C85, Cl1, Cl3, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1A, Cl2A, Cl3A, C85
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H85A)=Sof(Cl2A)=Sof(Cl3A)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl3)=Sof(Cl2)=Sof(H85)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C85(H85), C85(H85A)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C14(H14), C19(H19), C22(H22),
 C23(H23), C24(H24), C27(H27), C30(H30), C33(H33), C36(H36), C37(H37), C38(H38),
  C41(H41), C44(H44), C49(H49), C52(H52), C53(H53), C54(H54), C57(H57),
 C60(H60), C63(H63), C65(H65), C72(H72), C74(H74)
7.c Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C76(H76A,H76B,
 H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.62330(6) 0.64245(5) 0.77127(3) 0.03754(18) Uani 1 1 d . . . . .
C1 C 0.7562(3) 0.6766(2) 0.85978(15) 0.0407(7) Uani 1 1 d . . . . .
Cl1 Cl 1.17909(12) 0.59629(11) 0.26385(12) 0.0900(6) Uani 0.759(4) 1 d D U P A
1
N1 N 0.8062(2) 0.72640(17) 0.80316(13) 0.0421(6) Uani 1 1 d . . . . .
O1 O 0.55684(18) 0.73136(15) 0.76982(11) 0.0468(5) Uani 1 1 d . . . . .
O3 O 0.25744(18) 0.41356(15) 0.72090(11) 0.0461(5) Uani 1 1 d . . . . .
C3 C 0.7452(3) 0.6110(2) 0.98099(15) 0.0435(7) Uani 1 1 d . . . . .
Cl3 Cl 1.3002(2) 0.7158(2) 0.31608(17) 0.1527(13) Uani 0.759(4) 1 d D U P A 1
S2 S 0.36675(6) 0.36904(5) 0.72014(3) 0.03394(17) Uani 1 1 d . . . . .
C2 C 0.7795(3) 0.6756(2) 0.92766(15) 0.0434(7) Uani 1 1 d . . . . .
H2 H 0.819679 0.719717 0.938354 0.052 Uiso 1 1 calc R U . . .
Cl2 Cl 1.31440(16) 0.69832(19) 0.17066(12) 0.1100(8) Uani 0.759(4) 1 d D U P A
1
N2 N 0.3064(2) 0.19112(16) 0.69098(12) 0.0372(5) Uani 1 1 d . . . . .
O2 O 0.57600(17) 0.56582(15) 0.75817(10) 0.0439(5) Uani 1 1 d . . . . .
O4 O 0.44565(18) 0.42194(14) 0.73233(10) 0.0419(5) Uani 1 1 d . . . . .
C4 C 0.7779(3) 0.6052(2) 1.04988(16) 0.0480(8) Uani 1 1 d . . . . .
H4 H 0.815608 0.650967 1.060670 0.058 Uiso 1 1 calc R U . . .
O8 O 0.97955(18) 0.49592(16) 0.30389(11) 0.0480(5) Uani 1 1 d . . . . .
C8 C 0.6826(2) 0.5463(2) 0.96686(15) 0.0402(7) Uani 1 1 d . . . . .
O7 O 0.8538(2) 0.37439(17) 0.27953(12) 0.0565(6) Uani 1 1 d . . . . .
C7 C 0.6601(2) 0.4718(2) 1.01987(15) 0.0394(6) Uani 1 1 d . . . . .
O6 O 0.5880(3) 0.08522(16) 1.18935(12) 0.0679(8) Uani 1 1 d . . . . .
C6 C 0.6999(3) 0.4662(2) 1.08622(15) 0.0427(7) Uani 1 1 d . . . . .
O5 O 0.6856(2) 0.22215(18) 1.22145(12) 0.0593(6) Uani 1 1 d . . . . .
C5 C 0.7568(3) 0.5370(2) 1.09959(15) 0.0470(7) Uani 1 1 d . . . . .
H5 H 0.779975 0.535643 1.144434 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6471(2) 0.5561(2) 0.90058(14) 0.0376(6) Uani 1 1 d . . . . .
H9 H 0.598893 0.517981 0.890834 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6809(2) 0.6197(2) 0.84968(14) 0.0376(6) Uani 1 1 d . . . . .
C11 C 0.6878(3) 0.3894(2) 1.13427(15) 0.0440(7) Uani 1 1 d . . . . .
H11 H 0.714280 0.385593 1.178416 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6384(3) 0.3187(2) 1.11981(15) 0.0419(7) Uani 1 1 d . . . . .
C13 C 0.5935(2) 0.3259(2) 1.05447(15) 0.0396(6) Uani 1 1 d . . . . .
C14 C 0.6060(3) 0.4017(2) 1.00740(15) 0.0412(7) Uani 1 1 d . . . . .
H14 H 0.576322 0.406843 0.964147 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6391(3) 0.2343(2) 1.16927(15) 0.0458(7) Uani 1 1 d . . . . .
C16 C 0.5821(3) 0.1577(2) 1.15178(16) 0.0496(8) Uani 1 1 d . . . . .
C17 C 0.5249(3) 0.1750(2) 1.08745(15) 0.0428(7) Uani 1 1 d . . . . .
C19 C 0.4896(3) 0.2597(2) 0.97805(15) 0.0408(7) Uani 1 1 d . . . . .
H19 H 0.497432 0.311710 0.944860 0.049 Uiso 1 1 calc R U . . .
C18 C 0.5354(2) 0.2525(2) 1.03979(14) 0.0392(6) Uani 1 1 d . . . . .
C20 C 0.4320(3) 0.1938(2) 0.96209(14) 0.0401(7) Uani 1 1 d . . . . .
C22 C 0.4655(3) 0.1101(2) 1.07446(15) 0.0474(8) Uani 1 1 d . . . . .
H22 H 0.457466 0.058886 1.108419 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4166(3) 0.1180(2) 1.01234(15) 0.0453(7) Uani 1 1 d . . . . .
C23 C 0.3551(3) 0.0523(2) 0.99754(16) 0.0525(9) Uani 1 1 d . . . . .
H23 H 0.339362 0.004726 1.032929 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3380(2) 0.1274(2) 0.88008(15) 0.0381(6) Uani 1 1 d . . . . .
C24 C 0.3181(3) 0.0554(2) 0.93440(16) 0.0486(8) Uani 1 1 d . . . . .
H24 H 0.278632 0.009438 0.926109 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3260(2) 0.1954(2) 0.76006(14) 0.0358(6) Uani 1 1 d . . . . .
C28 C 0.3692(2) 0.27001(18) 0.77806(14) 0.0341(6) Uani 1 1 d . . . . .
C27 C 0.4031(2) 0.27052(19) 0.84231(14) 0.0351(6) Uani 1 1 d . . . . .
H27 H 0.434805 0.320982 0.851355 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3918(2) 0.1979(2) 0.89473(14) 0.0372(6) Uani 1 1 d . . . . .
C30 C 0.3081(2) 0.1260(2) 0.81335(14) 0.0392(7) Uani 1 1 d . . . . .
H30 H 0.274734 0.076550 0.804211 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4008(2) 0.32012(18) 0.64330(14) 0.0329(6) Uani 1 1 d . . . . .
C32 C 0.3547(2) 0.24172(19) 0.63447(14) 0.0342(6) Uani 1 1 d . . . . .
C33 C 0.3636(2) 0.21777(19) 0.56779(14) 0.0374(6) Uani 1 1 d . . . . .
H33 H 0.324877 0.172182 0.557940 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4286(2) 0.25920(19) 0.51409(14) 0.0342(6) Uani 1 1 d . . . . .
C35 C 0.4874(2) 0.32814(18) 0.52739(13) 0.0319(6) Uani 1 1 d . . . . .
C36 C 0.4660(2) 0.36011(18) 0.59269(13) 0.0312(6) Uani 1 1 d . . . . .
H36 H 0.497528 0.410597 0.601835 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4427(2) 0.22965(19) 0.44623(14) 0.0383(6) Uani 1 1 d . . . . .
H37 H 0.399820 0.187635 0.435483 0.046 Uiso 1 1 calc R U . . .
C38 C 0.5159(2) 0.26032(19) 0.39700(14) 0.0370(6) Uani 1 1 d . . . . .
H38 H 0.522588 0.239956 0.352346 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5834(2) 0.32295(18) 0.41106(13) 0.0334(6) Uani 1 1 d . . . . .
C40 C 0.5680(2) 0.35920(18) 0.47563(13) 0.0307(5) Uani 1 1 d . . . . .
C41 C 0.6353(2) 0.41981(18) 0.48851(13) 0.0326(6) Uani 1 1 d . . . . .
H41 H 0.622508 0.446442 0.530923 0.039 Uiso 1 1 calc R U . . .
C42 C 0.7195(2) 0.44268(18) 0.44220(13) 0.0325(6) Uani 1 1 d . . . . .
C43 C 0.7373(2) 0.40166(19) 0.37909(14) 0.0345(6) Uani 1 1 d . . . . .
C44 C 0.6685(2) 0.3459(2) 0.36361(14) 0.0376(6) Uani 1 1 d . . . . .
H44 H 0.678911 0.322436 0.319952 0.045 Uiso 1 1 calc R U . . .
C45 C 0.8310(2) 0.4152(2) 0.32964(15) 0.0398(6) Uani 1 1 d . . . . .
C46 C 0.9045(2) 0.4819(2) 0.34515(15) 0.0391(6) Uani 1 1 d . . . . .
C47 C 0.8799(2) 0.52425(19) 0.41054(14) 0.0344(6) Uani 1 1 d . . . . .
C48 C 0.7907(2) 0.50502(18) 0.45788(14) 0.0326(6) Uani 1 1 d . . . . .
C49 C 0.7747(2) 0.54559(19) 0.51847(14) 0.0338(6) Uani 1 1 d . . . . .
H49 H 0.714942 0.534302 0.549892 0.041 Uiso 1 1 calc R U . . .
C50 C 0.8427(2) 0.60291(18) 0.53609(14) 0.0328(6) Uani 1 1 d . . . . .
C51 C 0.9308(2) 0.62162(19) 0.48866(14) 0.0351(6) Uani 1 1 d . . . . .
C52 C 0.9470(2) 0.5815(2) 0.42657(14) 0.0373(6) Uani 1 1 d . . . . .
H52 H 1.005695 0.593802 0.394528 0.045 Uiso 1 1 calc R U . . .
C53 C 1.0010(2) 0.6799(2) 0.50682(15) 0.0406(7) Uani 1 1 d . . . . .
H53 H 1.058461 0.694629 0.474499 0.049 Uiso 1 1 calc R U . . .
C54 C 0.9874(2) 0.7139(2) 0.56829(15) 0.0398(7) Uani 1 1 d . . . . .
H54 H 1.035843 0.751668 0.578346 0.048 Uiso 1 1 calc R U . . .
C55 C 0.9013(2) 0.69459(19) 0.61940(15) 0.0366(6) Uani 1 1 d . . . . .
C56 C 0.8279(2) 0.64065(19) 0.60173(14) 0.0344(6) Uani 1 1 d . . . . .
C57 C 0.7436(2) 0.62359(18) 0.65195(14) 0.0349(6) Uani 1 1 d . . . . .
H57 H 0.691249 0.589775 0.641704 0.042 Uiso 1 1 calc R U . . .
C58 C 0.7364(2) 0.65504(19) 0.71489(14) 0.0367(6) Uani 1 1 d . . . . .
C59 C 0.8119(2) 0.70416(19) 0.73501(15) 0.0376(6) Uani 1 1 d . . . . .
C60 C 0.8922(2) 0.7250(2) 0.68497(15) 0.0394(7) Uani 1 1 d . . . . .
H60 H 0.942372 0.760885 0.695374 0.047 Uiso 1 1 calc R U . . .
C61 C 0.8777(3) 0.7860(3) 0.81819(17) 0.0594(10) Uani 1 1 d . . . . .
C62 C 0.9812(4) 0.7423(4) 0.84226(18) 0.0794(15) Uani 1 1 d . . . . .
C63 C 1.0460(5) 0.8006(5) 0.8553(2) 0.0983(16) Uani 1 1 d . U . . .
H63 H 1.113658 0.775703 0.871852 0.118 Uiso 1 1 calc R U . . .
C64 C 1.0168(6) 0.8932(5) 0.8454(3) 0.1083(18) Uani 1 1 d . U . . .
C65 C 0.9178(6) 0.9368(4) 0.8232(3) 0.1060(18) Uani 1 1 d . U . . .
H65 H 0.899081 1.002238 0.818362 0.127 Uiso 1 1 calc R U . . .
C66 C 0.8458(5) 0.8789(3) 0.8081(2) 0.0835(13) Uani 1 1 d . U . . .
C67 C 0.7423(5) 0.9186(3) 0.7805(3) 0.1029(16) Uani 1 1 d . U . . .
H67A H 0.748835 0.918037 0.730113 0.154 Uiso 1 1 calc R U . . .
H67B H 0.721605 0.982381 0.791491 0.154 Uiso 1 1 calc R U . . .
H67C H 0.687663 0.881774 0.801648 0.154 Uiso 1 1 calc R U . . .
C68 C 1.0118(4) 0.6408(4) 0.8537(2) 0.0873(15) Uani 1 1 d . . . . .
H68A H 0.984691 0.612671 0.817754 0.131 Uiso 1 1 calc R U . . .
H68B H 0.981236 0.617401 0.899402 0.131 Uiso 1 1 calc R U . . .
H68C H 1.089871 0.625029 0.851362 0.131 Uiso 1 1 calc R U . . .
C69 C 1.0985(8) 0.9536(7) 0.8608(3) 0.182(5) Uani 1 1 d . . . . .
H69A H 1.070090 1.019068 0.849059 0.273 Uiso 1 1 calc R U . . .
H69B H 1.166145 0.937775 0.832859 0.273 Uiso 1 1 calc R U . . .
H69C H 1.110797 0.941921 0.910106 0.273 Uiso 1 1 calc R U . . .
C70 C 0.2589(2) 0.1123(2) 0.67888(14) 0.0383(7) Uani 1 1 d . . . . .
C71 C 0.1479(3) 0.1215(2) 0.68223(16) 0.0469(8) Uani 1 1 d . . . . .
C72 C 0.1038(3) 0.0440(3) 0.67677(18) 0.0553(9) Uani 1 1 d . . . . .
H72 H 0.028310 0.048889 0.678841 0.066 Uiso 1 1 calc R U . . .
C73 C 0.1664(3) -0.0405(2) 0.66837(16) 0.0527(9) Uani 1 1 d . . . . .
C74 C 0.2756(3) -0.0462(2) 0.66457(16) 0.0499(8) Uani 1 1 d . . . . .
H74 H 0.319121 -0.103948 0.658399 0.060 Uiso 1 1 calc R U . . .
C75 C 0.3249(3) 0.0300(2) 0.66946(15) 0.0428(7) Uani 1 1 d . . . . .
C76 C 0.4446(3) 0.0193(2) 0.6664(2) 0.0566(9) Uani 1 1 d . . . . .
H76A H 0.474736 -0.046514 0.671763 0.085 Uiso 1 1 calc R U . . .
H76B H 0.465165 0.049113 0.703764 0.085 Uiso 1 1 calc R U . . .
H76C H 0.471910 0.048429 0.621508 0.085 Uiso 1 1 calc R U . . .
C77 C 0.0784(3) 0.2126(3) 0.6927(3) 0.0773(13) Uani 1 1 d . . . . .
H77A H 0.102386 0.261214 0.658462 0.116 Uiso 1 1 calc R U . . .
H77B H 0.083621 0.227607 0.739509 0.116 Uiso 1 1 calc R U . . .
H77C H 0.004066 0.208336 0.686849 0.116 Uiso 1 1 calc R U . . .
C78 C 0.1185(4) -0.1259(3) 0.6654(2) 0.0713(12) Uani 1 1 d . . . . .
H78A H 0.041331 -0.108842 0.661879 0.107 Uiso 1 1 calc R U . . .
H78B H 0.131563 -0.168608 0.707550 0.107 Uiso 1 1 calc R U . . .
H78C H 0.151304 -0.155919 0.624763 0.107 Uiso 1 1 calc R U . . .
C85 C 1.2986(4) 0.6420(3) 0.2547(2) 0.0830(12) Uani 1 1 d D U . . .
H85 H 1.359238 0.589800 0.260929 0.100 Uiso 0.759(4) 1 calc R U P A 1
H85A H 1.365940 0.597423 0.247040 0.100 Uiso 0.241(4) 1 calc R U P A 2
Cl2A Cl 1.1984(10) 0.6163(9) 0.2146(8) 0.185(4) Uani 0.241(4) 1 d D U P A 2
Cl3A Cl 1.3105(7) 0.7511(6) 0.2131(6) 0.142(3) Uani 0.241(4) 1 d D U P A 2
Cl1A Cl 1.2584(8) 0.6429(7) 0.3418(4) 0.140(3) Uani 0.241(4) 1 d D 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 O1 1.436(2) . ?
S1 O2 1.433(2) . ?
S1 C10 1.736(3) . ?
S1 C58 1.739(3) . ?
C1 N1 1.403(4) . ?
C1 C2 1.386(4) . ?
C1 C10 1.422(4) . ?
Cl1 C85 1.753(5) . ?
N1 C59 1.404(4) . ?
N1 C61 1.445(4) . ?
O3 S2 1.435(2) . ?
C3 C2 1.404(4) . ?
C3 C4 1.437(4) . ?
C3 C8 1.416(4) . ?
Cl3 C85 1.726(5) . ?
S2 O4 1.4306(19) . ?
S2 C28 1.726(3) . ?
S2 C31 1.733(3) . ?
C2 H2 0.9500 . ?
Cl2 C85 1.747(5) . ?
N2 C29 1.409(3) . ?
N2 C32 1.397(3) . ?
N2 C70 1.457(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.346(5) . ?
O8 C46 1.212(4) . ?
C8 C7 1.452(4) . ?
C8 C9 1.397(4) . ?
O7 C45 1.201(4) . ?
C7 C6 1.428(4) . ?
C7 C14 1.397(4) . ?
O6 C16 1.212(4) . ?
C6 C5 1.434(4) . ?
C6 C11 1.393(4) . ?
O5 C15 1.210(4) . ?
C5 H5 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.363(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(4) . ?
C12 C13 1.437(4) . ?
C12 C15 1.472(4) . ?
C13 C14 1.373(4) . ?
C13 C18 1.486(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.537(5) . ?
C16 C17 1.490(4) . ?
C17 C18 1.393(4) . ?
C17 C22 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(4) . ?
C19 C20 1.398(4) . ?
C20 C21 1.415(4) . ?
C20 C26 1.451(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.403(4) . ?
C21 C23 1.422(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.358(4) . ?
C25 C24 1.435(4) . ?
C25 C26 1.415(4) . ?
C25 C30 1.399(4) . ?
C24 H24 0.9500 . ?
C29 C28 1.412(4) . ?
C29 C30 1.391(4) . ?
C28 C27 1.370(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.398(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.422(3) . ?
C31 C36 1.362(4) . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.407(4) . ?
C34 C35 1.427(3) . ?
C34 C37 1.433(4) . ?
C35 C36 1.402(4) . ?
C35 C40 1.452(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.356(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.436(4) . ?
C39 C40 1.416(4) . ?
C39 C44 1.407(4) . ?
C40 C41 1.402(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(4) . ?
C42 C43 1.424(4) . ?
C42 C48 1.477(4) . ?
C43 C44 1.381(4) . ?
C43 C45 1.479(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.546(4) . ?
C46 C47 1.476(4) . ?
C47 C48 1.431(4) . ?
C47 C52 1.384(4) . ?
C48 C49 1.377(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.405(4) . ?
C50 C51 1.419(4) . ?
C50 C56 1.446(4) . ?
C51 C52 1.400(4) . ?
C51 C53 1.442(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.345(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.444(4) . ?
C55 C56 1.422(4) . ?
C55 C60 1.399(4) . ?
C56 C57 1.409(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.359(4) . ?
C58 C59 1.415(4) . ?
C59 C60 1.383(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.462(7) . ?
C61 C66 1.359(6) . ?
C62 C63 1.354(6) . ?
C62 C68 1.478(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.350(9) . ?
C64 C65 1.401(10) . ?
C64 C69 1.557(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.432(7) . ?
C66 C67 1.476(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.393(4) . ?
C70 C75 1.378(5) . ?
C71 C72 1.380(4) . ?
C71 C77 1.506(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.382(5) . ?
C73 C74 1.375(5) . ?
C73 C78 1.504(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.398(4) . ?
C75 C76 1.502(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C85 H85 1.0000 . ?
C85 H85A 1.0000 . ?
C85 Cl2A 1.687(11) . ?
C85 Cl3A 1.729(9) . ?
C85 Cl1A 1.725(9) . ?

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
O1 S1 C10 107.93(14) . . ?
O1 S1 C58 107.39(14) . . ?
O2 S1 O1 117.74(14) . . ?
O2 S1 C10 111.09(13) . . ?
O2 S1 C58 111.31(13) . . ?
C10 S1 C58 99.81(14) . . ?
N1 C1 C10 120.8(2) . . ?
C2 C1 N1 123.2(3) . . ?
C2 C1 C10 115.9(3) . . ?
C1 N1 C59 122.9(2) . . ?
C1 N1 C61 117.3(2) . . ?
C59 N1 C61 117.8(2) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 C8 120.4(3) . . ?
C8 C3 C4 118.4(3) . . ?
O3 S2 C28 106.69(13) . . ?
O3 S2 C31 108.60(13) . . ?
O4 S2 O3 118.08(13) . . ?
O4 S2 C28 111.34(13) . . ?
O4 S2 C31 110.72(13) . . ?
C28 S2 C31 99.78(13) . . ?
C1 C2 C3 121.6(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C29 N2 C70 116.0(2) . . ?
C32 N2 C29 122.8(2) . . ?
C32 N2 C70 118.8(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C8 C7 119.9(3) . . ?
C9 C8 C3 117.5(3) . . ?
C9 C8 C7 122.7(3) . . ?
C6 C7 C8 119.2(3) . . ?
C14 C7 C8 122.5(2) . . ?
C14 C7 C6 118.1(3) . . ?
C7 C6 C5 118.9(3) . . ?
C11 C6 C7 118.8(3) . . ?
C11 C6 C5 122.2(3) . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C1 C10 S1 116.6(2) . . ?
C9 C10 S1 120.5(2) . . ?
C9 C10 C1 122.6(3) . . ?
C6 C11 H11 118.9 . . ?
C12 C11 C6 122.2(3) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 C15 119.7(3) . . ?
C13 C12 C15 120.8(3) . . ?
C12 C13 C18 119.8(3) . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 C18 122.1(3) . . ?
C7 C14 H14 118.3 . . ?
C13 C14 C7 123.3(3) . . ?
C13 C14 H14 118.3 . . ?
O5 C15 C12 122.6(3) . . ?
O5 C15 C16 119.3(3) . . ?
C12 C15 C16 118.1(3) . . ?
O6 C16 C15 119.1(3) . . ?
O6 C16 C17 122.8(3) . . ?
C17 C16 C15 118.1(3) . . ?
C18 C17 C16 120.7(3) . . ?
C22 C17 C16 118.5(3) . . ?
C22 C17 C18 120.7(3) . . ?
C18 C19 H19 118.5 . . ?
C18 C19 C20 122.9(3) . . ?
C20 C19 H19 118.5 . . ?
C17 C18 C13 121.6(3) . . ?
C19 C18 C13 120.4(3) . . ?
C19 C18 C17 117.9(3) . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 C26 122.5(3) . . ?
C21 C20 C26 118.6(3) . . ?
C17 C22 H22 119.2 . . ?
C17 C22 C21 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C20 C21 C23 119.3(3) . . ?
C22 C21 C20 117.9(3) . . ?
C22 C21 C23 122.9(3) . . ?
C21 C23 H23 119.0 . . ?
C24 C23 C21 122.1(3) . . ?
C24 C23 H23 119.0 . . ?
C26 C25 C24 118.7(3) . . ?
C30 C25 C24 120.6(3) . . ?
C30 C25 C26 120.7(2) . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
N2 C29 C28 120.9(2) . . ?
C30 C29 N2 122.6(2) . . ?
C30 C29 C28 116.5(2) . . ?
C29 C28 S2 118.6(2) . . ?
C27 C28 S2 118.5(2) . . ?
C27 C28 C29 122.5(2) . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 120.9(2) . . ?
C26 C27 H27 119.5 . . ?
C25 C26 C20 120.4(2) . . ?
C27 C26 C20 122.3(2) . . ?
C27 C26 C25 117.3(2) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.5(2) . . ?
C29 C30 H30 119.2 . . ?
C32 C31 S2 118.0(2) . . ?
C36 C31 S2 119.4(2) . . ?
C36 C31 C32 122.5(2) . . ?
N2 C32 C31 121.1(2) . . ?
C33 C32 N2 122.7(2) . . ?
C33 C32 C31 116.2(2) . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.7(2) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 C37 121.2(2) . . ?
C35 C34 C37 118.4(2) . . ?
C34 C35 C40 120.1(2) . . ?
C36 C35 C34 116.8(2) . . ?
C36 C35 C40 123.0(2) . . ?
C31 C36 C35 121.2(2) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C34 C37 H37 119.3 . . ?
C38 C37 C34 121.5(2) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.3(2) . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 119.5(2) . . ?
C44 C39 C38 121.7(2) . . ?
C44 C39 C40 118.7(2) . . ?
C39 C40 C35 118.8(2) . . ?
C41 C40 C35 122.5(2) . . ?
C41 C40 C39 118.6(2) . . ?
C40 C41 H41 118.5 . . ?
C42 C41 C40 123.0(2) . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C43 117.5(2) . . ?
C41 C42 C48 121.9(2) . . ?
C43 C42 C48 120.7(2) . . ?
C42 C43 C45 121.1(2) . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 C45 118.4(3) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 C39 121.5(3) . . ?
C43 C44 H44 119.3 . . ?
O7 C45 C43 122.5(3) . . ?
O7 C45 C46 119.2(3) . . ?
C43 C45 C46 118.2(2) . . ?
O8 C46 C45 118.9(3) . . ?
O8 C46 C47 123.3(3) . . ?
C47 C46 C45 117.8(2) . . ?
C48 C47 C46 121.3(2) . . ?
C52 C47 C46 118.7(3) . . ?
C52 C47 C48 120.0(3) . . ?
C47 C48 C42 120.7(2) . . ?
C49 C48 C42 121.6(2) . . ?
C49 C48 C47 117.7(2) . . ?
C48 C49 H49 118.4 . . ?
C48 C49 C50 123.1(3) . . ?
C50 C49 H49 118.4 . . ?
C49 C50 C51 118.7(3) . . ?
C49 C50 C56 122.2(2) . . ?
C51 C50 C56 119.1(2) . . ?
C50 C51 C53 118.8(3) . . ?
C52 C51 C50 118.6(2) . . ?
C52 C51 C53 122.6(3) . . ?
C47 C52 C51 121.9(3) . . ?
C47 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C51 C53 H53 119.1 . . ?
C54 C53 C51 121.8(3) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 H54 119.1 . . ?
C53 C54 C55 121.8(2) . . ?
C55 C54 H54 119.1 . . ?
C56 C55 C54 117.7(3) . . ?
C60 C55 C54 121.3(2) . . ?
C60 C55 C56 121.0(3) . . ?
C55 C56 C50 120.8(2) . . ?
C57 C56 C50 122.3(2) . . ?
C57 C56 C55 116.8(3) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.7(2) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 S1 118.5(2) . . ?
C57 C58 C59 123.4(3) . . ?
C59 C58 S1 117.9(2) . . ?
N1 C59 C58 120.6(2) . . ?
C60 C59 N1 123.0(2) . . ?
C60 C59 C58 116.3(3) . . ?
C55 C60 H60 119.2 . . ?
C59 C60 C55 121.6(2) . . ?
C59 C60 H60 119.2 . . ?
N1 C61 C62 117.7(4) . . ?
C66 C61 N1 118.4(4) . . ?
C66 C61 C62 123.9(4) . . ?
C61 C62 C68 122.1(3) . . ?
C63 C62 C61 115.9(5) . . ?
C63 C62 C68 122.0(5) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 C62 121.6(6) . . ?
C64 C63 H63 119.2 . . ?
C63 C64 C65 123.7(5) . . ?
C63 C64 C69 117.2(8) . . ?
C65 C64 C69 119.1(7) . . ?
C64 C65 H65 121.3 . . ?
C64 C65 C66 117.4(6) . . ?
C66 C65 H65 121.3 . . ?
C61 C66 C65 117.5(6) . . ?
C61 C66 C67 121.1(4) . . ?
C65 C66 C67 121.3(5) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N2 118.4(3) . . ?
C75 C70 N2 118.8(3) . . ?
C75 C70 C71 122.7(3) . . ?
C70 C71 C77 121.1(3) . . ?
C72 C71 C70 117.7(3) . . ?
C72 C71 C77 121.1(3) . . ?
C71 C72 H72 119.1 . . ?
C71 C72 C73 121.9(3) . . ?
C73 C72 H72 119.1 . . ?
C72 C73 C78 122.0(4) . . ?
C74 C73 C72 118.4(3) . . ?
C74 C73 C78 119.6(4) . . ?
C73 C74 H74 118.9 . . ?
C73 C74 C75 122.3(3) . . ?
C75 C74 H74 118.9 . . ?
C70 C75 C74 117.0(3) . . ?
C70 C75 C76 123.0(3) . . ?
C74 C75 C76 120.0(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Cl1 C85 H85 108.5 . . ?
Cl3 C85 Cl1 111.5(3) . . ?
Cl3 C85 Cl2 111.3(3) . . ?
Cl3 C85 H85 108.5 . . ?
Cl2 C85 Cl1 108.4(3) . . ?
Cl2 C85 H85 108.5 . . ?
Cl2A C85 H85A 111.4 . . ?
Cl2A C85 Cl3A 101.0(7) . . ?
Cl2A C85 Cl1A 108.5(7) . . ?
Cl3A C85 H85A 111.4 . . ?
Cl1A C85 H85A 111.4 . . ?
Cl1A C85 Cl3A 112.6(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
S1 C58 C59 N1 11.9(4) . . . . ?
S1 C58 C59 C60 -170.5(2) . . . . ?
C1 N1 C59 C58 23.9(5) . . . . ?
C1 N1 C59 C60 -153.5(3) . . . . ?
C1 N1 C61 C62 72.8(4) . . . . ?
C1 N1 C61 C66 -108.3(4) . . . . ?
N1 C1 C2 C3 -166.6(3) . . . . ?
N1 C1 C10 S1 -19.9(4) . . . . ?
N1 C1 C10 C9 166.1(3) . . . . ?
N1 C59 C60 C55 174.1(3) . . . . ?
N1 C61 C62 C63 179.6(3) . . . . ?
N1 C61 C62 C68 -2.2(5) . . . . ?
N1 C61 C66 C65 -179.9(3) . . . . ?
N1 C61 C66 C67 -1.8(6) . . . . ?
O1 S1 C10 C1 -67.2(3) . . . . ?
O1 S1 C10 C9 106.9(3) . . . . ?
O1 S1 C58 C57 -103.8(2) . . . . ?
O1 S1 C58 C59 71.3(3) . . . . ?
O3 S2 C28 C29 71.8(3) . . . . ?
O3 S2 C28 C27 -101.7(3) . . . . ?
O3 S2 C31 C32 -70.3(2) . . . . ?
O3 S2 C31 C36 106.6(2) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C3 C8 C7 C6 1.3(5) . . . . ?
C3 C8 C7 C14 -174.9(3) . . . . ?
C3 C8 C9 C10 6.6(5) . . . . ?
S2 C28 C27 C26 170.3(2) . . . . ?
S2 C31 C32 N2 -16.1(4) . . . . ?
S2 C31 C32 C33 165.7(2) . . . . ?
S2 C31 C36 C35 -173.9(2) . . . . ?
C2 C1 N1 C59 157.3(3) . . . . ?
C2 C1 N1 C61 -6.1(5) . . . . ?
C2 C1 C10 S1 163.1(2) . . . . ?
C2 C1 C10 C9 -10.9(5) . . . . ?
C2 C3 C4 C5 -171.9(3) . . . . ?
C2 C3 C8 C7 171.5(3) . . . . ?
C2 C3 C8 C9 -6.9(5) . . . . ?
N2 C29 C28 S2 16.0(4) . . . . ?
N2 C29 C28 C27 -170.7(3) . . . . ?
N2 C29 C30 C25 173.6(3) . . . . ?
N2 C32 C33 C34 -168.5(3) . . . . ?
N2 C70 C71 C72 -174.4(3) . . . . ?
N2 C70 C71 C77 4.6(5) . . . . ?
N2 C70 C75 C74 174.1(2) . . . . ?
N2 C70 C75 C76 -4.2(4) . . . . ?
O2 S1 C10 C1 162.3(2) . . . . ?
O2 S1 C10 C9 -23.6(3) . . . . ?
O2 S1 C58 C57 26.4(3) . . . . ?
O2 S1 C58 C59 -158.5(2) . . . . ?
O4 S2 C28 C29 -158.1(2) . . . . ?
O4 S2 C28 C27 28.4(3) . . . . ?
O4 S2 C31 C32 158.5(2) . . . . ?
O4 S2 C31 C36 -24.5(3) . . . . ?
C4 C3 C2 C1 174.4(3) . . . . ?
C4 C3 C8 C7 -4.8(5) . . . . ?
C4 C3 C8 C9 176.8(3) . . . . ?
O8 C46 C47 C48 -179.6(3) . . . . ?
O8 C46 C47 C52 -1.4(4) . . . . ?
C8 C3 C2 C1 -1.9(5) . . . . ?
C8 C3 C4 C5 4.4(5) . . . . ?
C8 C7 C6 C5 2.9(5) . . . . ?
C8 C7 C6 C11 -173.3(3) . . . . ?
C8 C7 C14 C13 173.1(3) . . . . ?
C8 C9 C10 S1 -171.3(2) . . . . ?
C8 C9 C10 C1 2.4(5) . . . . ?
O7 C45 C46 O8 4.8(4) . . . . ?
O7 C45 C46 C47 -174.4(3) . . . . ?
C7 C8 C9 C10 -171.7(3) . . . . ?
C7 C6 C5 C4 -3.5(5) . . . . ?
C7 C6 C11 C12 -0.1(5) . . . . ?
O6 C16 C17 C18 -168.9(3) . . . . ?
O6 C16 C17 C22 8.0(5) . . . . ?
C6 C7 C14 C13 -3.1(5) . . . . ?
C6 C11 C12 C13 -3.0(5) . . . . ?
C6 C11 C12 C15 172.8(3) . . . . ?
O5 C15 C16 O6 -2.6(5) . . . . ?
O5 C15 C16 C17 179.6(3) . . . . ?
C5 C6 C11 C12 -176.1(3) . . . . ?
C9 C8 C7 C6 179.5(3) . . . . ?
C9 C8 C7 C14 3.4(5) . . . . ?
C10 S1 C58 C57 143.8(2) . . . . ?
C10 S1 C58 C59 -41.1(3) . . . . ?
C10 C1 N1 C59 -19.5(5) . . . . ?
C10 C1 N1 C61 177.1(3) . . . . ?
C10 C1 C2 C3 10.4(5) . . . . ?
C11 C6 C5 C4 172.5(3) . . . . ?
C11 C12 C13 C14 2.9(5) . . . . ?
C11 C12 C13 C18 -176.9(3) . . . . ?
C11 C12 C15 O5 -3.3(5) . . . . ?
C11 C12 C15 C16 179.2(3) . . . . ?
C12 C13 C14 C7 0.1(5) . . . . ?
C12 C13 C18 C17 -1.4(5) . . . . ?
C12 C13 C18 C19 178.3(3) . . . . ?
C12 C15 C16 O6 174.9(3) . . . . ?
C12 C15 C16 C17 -2.8(5) . . . . ?
C13 C12 C15 O5 172.4(3) . . . . ?
C13 C12 C15 C16 -5.1(5) . . . . ?
C14 C7 C6 C5 179.2(3) . . . . ?
C14 C7 C6 C11 3.0(5) . . . . ?
C14 C13 C18 C17 178.8(3) . . . . ?
C14 C13 C18 C19 -1.5(5) . . . . ?
C15 C12 C13 C14 -172.8(3) . . . . ?
C15 C12 C13 C18 7.4(5) . . . . ?
C15 C16 C17 C18 8.8(5) . . . . ?
C15 C16 C17 C22 -174.3(3) . . . . ?
C16 C17 C18 C13 -6.8(5) . . . . ?
C16 C17 C18 C19 173.4(3) . . . . ?
C16 C17 C22 C21 -174.8(3) . . . . ?
C17 C22 C21 C20 1.5(5) . . . . ?
C17 C22 C21 C23 179.9(3) . . . . ?
C19 C20 C21 C22 -3.6(5) . . . . ?
C19 C20 C21 C23 177.9(3) . . . . ?
C19 C20 C26 C25 177.2(3) . . . . ?
C19 C20 C26 C27 -3.3(5) . . . . ?
C18 C13 C14 C7 179.9(3) . . . . ?
C18 C17 C22 C21 2.1(5) . . . . ?
C18 C19 C20 C21 2.3(5) . . . . ?
C18 C19 C20 C26 -174.6(3) . . . . ?
C20 C19 C18 C13 -178.5(3) . . . . ?
C20 C19 C18 C17 1.2(5) . . . . ?
C20 C21 C23 C24 5.8(6) . . . . ?
C22 C17 C18 C13 176.3(3) . . . . ?
C22 C17 C18 C19 -3.4(5) . . . . ?
C22 C21 C23 C24 -172.7(4) . . . . ?
C21 C20 C26 C25 0.3(5) . . . . ?
C21 C20 C26 C27 179.7(3) . . . . ?
C21 C23 C24 C25 -1.5(6) . . . . ?
C24 C25 C26 C20 4.0(5) . . . . ?
C24 C25 C26 C27 -175.5(3) . . . . ?
C24 C25 C30 C29 179.6(3) . . . . ?
C29 N2 C32 C31 -19.0(4) . . . . ?
C29 N2 C32 C33 159.0(3) . . . . ?
C29 N2 C70 C71 91.2(3) . . . . ?
C29 N2 C70 C75 -84.4(3) . . . . ?
C29 C28 C27 C26 -3.0(5) . . . . ?
C28 S2 C31 C32 41.1(2) . . . . ?
C28 S2 C31 C36 -141.9(2) . . . . ?
C28 C29 C30 C25 -4.1(5) . . . . ?
C28 C27 C26 C20 176.6(3) . . . . ?
C28 C27 C26 C25 -4.0(4) . . . . ?
C26 C20 C21 C22 173.5(3) . . . . ?
C26 C20 C21 C23 -5.0(5) . . . . ?
C26 C25 C24 C23 -3.4(5) . . . . ?
C26 C25 C30 C29 -2.7(5) . . . . ?
C30 C25 C24 C23 174.4(3) . . . . ?
C30 C25 C26 C20 -173.8(3) . . . . ?
C30 C25 C26 C27 6.7(5) . . . . ?
C30 C29 C28 S2 -166.2(2) . . . . ?
C30 C29 C28 C27 7.0(4) . . . . ?
C31 S2 C28 C29 -41.2(3) . . . . ?
C31 S2 C28 C27 145.3(2) . . . . ?
C31 C32 C33 C34 9.7(4) . . . . ?
C32 N2 C29 C28 19.2(4) . . . . ?
C32 N2 C29 C30 -158.3(3) . . . . ?
C32 N2 C70 C71 -105.7(3) . . . . ?
C32 N2 C70 C75 78.8(3) . . . . ?
C32 C31 C36 C35 2.9(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C32 C33 C34 C37 175.9(3) . . . . ?
C33 C34 C35 C36 -8.1(4) . . . . ?
C33 C34 C35 C40 169.4(3) . . . . ?
C33 C34 C37 C38 -171.1(3) . . . . ?
C34 C35 C36 C31 6.8(4) . . . . ?
C34 C35 C40 C39 2.8(4) . . . . ?
C34 C35 C40 C41 -173.5(3) . . . . ?
C34 C37 C38 C39 0.8(5) . . . . ?
C35 C34 C37 C38 5.2(4) . . . . ?
C35 C40 C41 C42 173.3(3) . . . . ?
C36 C31 C32 N2 167.0(3) . . . . ?
C36 C31 C32 C33 -11.2(4) . . . . ?
C36 C35 C40 C39 -179.8(3) . . . . ?
C36 C35 C40 C41 3.8(4) . . . . ?
C37 C34 C35 C36 175.6(3) . . . . ?
C37 C34 C35 C40 -6.9(4) . . . . ?
C37 C38 C39 C40 -5.0(4) . . . . ?
C37 C38 C39 C44 171.7(3) . . . . ?
C38 C39 C40 C35 3.1(4) . . . . ?
C38 C39 C40 C41 179.6(3) . . . . ?
C38 C39 C44 C43 -176.0(3) . . . . ?
C39 C40 C41 C42 -3.1(4) . . . . ?
C40 C35 C36 C31 -170.7(3) . . . . ?
C40 C39 C44 C43 0.7(4) . . . . ?
C40 C41 C42 C43 -0.2(4) . . . . ?
C40 C41 C42 C48 -178.5(2) . . . . ?
C41 C42 C43 C44 3.8(4) . . . . ?
C41 C42 C43 C45 -174.3(3) . . . . ?
C41 C42 C48 C47 177.2(3) . . . . ?
C41 C42 C48 C49 -1.9(4) . . . . ?
C42 C43 C44 C39 -4.1(4) . . . . ?
C42 C43 C45 O7 172.5(3) . . . . ?
C42 C43 C45 C46 -5.0(4) . . . . ?
C42 C48 C49 C50 177.9(3) . . . . ?
C43 C42 C48 C47 -1.1(4) . . . . ?
C43 C42 C48 C49 179.8(3) . . . . ?
C43 C45 C46 O8 -177.6(3) . . . . ?
C43 C45 C46 C47 3.2(4) . . . . ?
C44 C39 C40 C35 -173.7(3) . . . . ?
C44 C39 C40 C41 2.8(4) . . . . ?
C44 C43 C45 O7 -5.7(5) . . . . ?
C44 C43 C45 C46 176.8(3) . . . . ?
C45 C43 C44 C39 174.1(3) . . . . ?
C45 C46 C47 C48 -0.5(4) . . . . ?
C45 C46 C47 C52 177.7(3) . . . . ?
C46 C47 C48 C42 -0.7(4) . . . . ?
C46 C47 C48 C49 178.5(3) . . . . ?
C46 C47 C52 C51 -177.9(3) . . . . ?
C47 C48 C49 C50 -1.2(4) . . . . ?
C48 C42 C43 C44 -177.8(3) . . . . ?
C48 C42 C43 C45 4.0(4) . . . . ?
C48 C47 C52 C51 0.3(4) . . . . ?
C48 C49 C50 C51 1.4(4) . . . . ?
C48 C49 C50 C56 -176.5(3) . . . . ?
C49 C50 C51 C52 -0.6(4) . . . . ?
C49 C50 C51 C53 -179.6(3) . . . . ?
C49 C50 C56 C55 176.8(3) . . . . ?
C49 C50 C56 C57 -1.0(4) . . . . ?
C50 C51 C52 C47 -0.2(4) . . . . ?
C50 C51 C53 C54 2.5(4) . . . . ?
C50 C56 C57 C58 175.5(3) . . . . ?
C51 C50 C56 C55 -1.0(4) . . . . ?
C51 C50 C56 C57 -178.8(3) . . . . ?
C51 C53 C54 C55 -0.5(5) . . . . ?
C52 C47 C48 C42 -178.8(3) . . . . ?
C52 C47 C48 C49 0.4(4) . . . . ?
C52 C51 C53 C54 -176.4(3) . . . . ?
C53 C51 C52 C47 178.7(3) . . . . ?
C53 C54 C55 C56 -2.2(4) . . . . ?
C53 C54 C55 C60 175.5(3) . . . . ?
C54 C55 C56 C50 3.0(4) . . . . ?
C54 C55 C56 C57 -179.2(3) . . . . ?
C54 C55 C60 C59 -177.8(3) . . . . ?
C55 C56 C57 C58 -2.3(4) . . . . ?
C56 C50 C51 C52 177.2(3) . . . . ?
C56 C50 C51 C53 -1.7(4) . . . . ?
C56 C55 C60 C59 -0.1(5) . . . . ?
C56 C57 C58 S1 173.4(2) . . . . ?
C56 C57 C58 C59 -1.4(5) . . . . ?
C57 C58 C59 N1 -173.3(3) . . . . ?
C57 C58 C59 C60 4.3(4) . . . . ?
C58 S1 C10 C1 44.8(3) . . . . ?
C58 S1 C10 C9 -141.1(3) . . . . ?
C58 C59 C60 C55 -3.5(4) . . . . ?
C59 N1 C61 C62 -91.5(4) . . . . ?
C59 N1 C61 C66 87.5(4) . . . . ?
C60 C55 C56 C50 -174.8(3) . . . . ?
C60 C55 C56 C57 3.0(4) . . . . ?
C61 N1 C59 C58 -172.7(3) . . . . ?
C61 N1 C59 C60 9.8(5) . . . . ?
C61 C62 C63 C64 -1.1(6) . . . . ?
C62 C61 C66 C65 -1.0(6) . . . . ?
C62 C61 C66 C67 177.0(4) . . . . ?
C62 C63 C64 C65 2.0(8) . . . . ?
C62 C63 C64 C69 -178.9(5) . . . . ?
C63 C64 C65 C66 -2.3(8) . . . . ?
C64 C65 C66 C61 1.7(6) . . . . ?
C64 C65 C66 C67 -176.3(5) . . . . ?
C66 C61 C62 C63 0.7(5) . . . . ?
C66 C61 C62 C68 178.9(4) . . . . ?
C68 C62 C63 C64 -179.3(5) . . . . ?
C69 C64 C65 C66 178.7(4) . . . . ?
C70 N2 C29 C28 -178.3(3) . . . . ?
C70 N2 C29 C30 4.1(4) . . . . ?
C70 N2 C32 C31 179.0(3) . . . . ?
C70 N2 C32 C33 -2.9(4) . . . . ?
C70 C71 C72 C73 0.1(5) . . . . ?
C71 C70 C75 C74 -1.2(4) . . . . ?
C71 C70 C75 C76 -179.5(3) . . . . ?
C71 C72 C73 C74 -0.8(5) . . . . ?
C71 C72 C73 C78 177.4(3) . . . . ?
C72 C73 C74 C75 0.5(5) . . . . ?
C73 C74 C75 C70 0.4(4) . . . . ?
C73 C74 C75 C76 178.8(3) . . . . ?
C75 C70 C71 C72 0.9(4) . . . . ?
C75 C70 C71 C77 179.9(3) . . . . ?
C77 C71 C72 C73 -178.9(4) . . . . ?
C78 C73 C74 C75 -177.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.494 -0.020 -0.383 834.2 231.2 '2 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
