# Supplementary Information (SI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_che-me
_database_code_depnum_ccdc_archive 'CCDC 2502135'
loop_
_audit_author_name
_audit_author_address
'Jie Wang'
;Nankai university
China
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2026-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H108 F4 N8 O4 S4, C H Cl3'
_chemical_formula_sum            'C99 H109 Cl3 F4 N8 O4 S4'
_chemical_formula_weight         1785.53
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9602(6)
_cell_length_b                   17.7674(12)
_cell_length_c                   23.0842(11)
_cell_angle_alpha                68.881(4)
_cell_angle_beta                 81.564(3)
_cell_angle_gamma                71.711(4)
_cell_volume                     4704.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3528
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      64.89
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1303 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.6683.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_unetI/netI     0.1675
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28058
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        44.492
_diffrn_reflns_theta_max         44.492
_diffrn_reflns_theta_min         2.053
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_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           1.01
_diffrn_source_power             0.0505
_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                4364
_reflns_number_total             7394
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         7394
_refine_ls_number_restraints     2361
_refine_ls_R_factor_all          0.2659
_refine_ls_R_factor_gt           0.2114
_refine_ls_restrained_S_all      1.014
_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)+(0.0900P)²+110.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4676
_refine_ls_wR_factor_ref         0.5053
_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
 C79-C80
 1.5 with sigma of 0.02
 C57-C58 = C57-C56
 1.5 with sigma of 0.02
 C96-C95 = C97-C96
 1.5 with sigma of 0.02
 C64-C63 = C63-C62 = C61-C62 = C61-C60 = C59-C60 = C59-C54
 1.5 with sigma of 0.01
 O4-C33
 1.28 with sigma of 0.02
 C91-C92
 1.5 with sigma of 0.02
 C93-C94
 1.5 with sigma of 0.02
 C74-C75
 1.5 with sigma of 0.02
 C32-C28
 1.5 with sigma of 0.02
 N6-C52
 1.25 with sigma of 0.02
 C32-O4
 1.28 with sigma of 0.02
 O3-C32
 1.28 with sigma of 0.02
 C94-C97
 2.8 with sigma of 0.04
 H40-H87B
 2.2 with sigma of 0.04
 C56-C55 \\sim C55-C54 \\sim C57-C56 \\sim C58-C57
 with sigma of 0.02
 C97-C96 \\sim C96-C95 \\sim C95-C94 \\sim C93-C94 \\sim C92-C93 \\sim C92-C91
\\sim C91-C90 \\sim C90-C89
 \\sim C88-C89 \\sim C88-C87
 with sigma of 0.02
 C64-C63 \\sim C63-C62 \\sim C61-C62 \\sim C61-C60 \\sim C59-C60 \\sim C59-C54
 with sigma of 0.02
 C69-C68 \\sim C70-C69 \\sim C68-C67 \\sim C67-C66
 with sigma of 0.02
 C86-C85 \\sim C84-C85 \\sim C83-C84 \\sim C83-C82 \\sim C82-C81 \\sim C81-C80
\\sim C80-C79 \\sim C77-C78
 \\sim C79-C78 \\sim C77-C76 \\sim C76-C15
 with sigma of 0.02
 C41-C42 \\sim C49-C41
 with sigma of 0.02
 C51-C50 \\sim C52-C50
 with sigma of 0.02
 C20-C25 \\sim C25-C24 \\sim C23-C24 \\sim C22-C23 \\sim C22-C21 \\sim C21-C20
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N3 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim
C95 \\sim C96 \\sim C97: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
N4 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C98: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
S1 \\sim S2 \\sim S3 \\sim S4 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim O1
\\sim O2 \\sim O3 \\sim O4 \\sim N1 \\sim N2 \\sim N3 \\sim N3 \\sim N4 \\sim
N5 \\sim N6 \\sim N7 \\sim N8 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5
\\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13
\\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21
\\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C31 \\sim C30 \\sim C29
\\sim C28 \\sim C27 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37
\\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C45 \\sim C46 \\sim C47 \\sim C48
\\sim C43 \\sim C44 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53: within
3.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.5A
C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim
C84 \\sim C85 \\sim C86: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
4.a Riding coordinates:
 C33(H33A,H33B,H33C), C58(H58A,H58B,H58C), C64(H64A,H64B,H64C), C70(H70A,H70B,
 H70C), C87(H87A,H87B), C88(H88A,H88B), C97(H97A,H97B,H97C)
4.b Ternary CH refined with riding coordinates:
 C54(H54), C66(H66), C99(H99)
4.c Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C65(H65A,H65B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B),
  C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C89(H89A,H89B),
  C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,
 H94B), C95(H95A,H95B), C96(H96A,H96B), C98(H98A,H98B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C13(H13), C30(H30), C29(H29), C27(H27), C40(H40), C47(H47),
 C44(H44)
4.e Fitted hexagon refined as free rotating group:
 C26(C31,C30,C29,C28,C27), C45(C46,C47,C48,C43,C44)
4.f Idealised Me refined as rotating group:
 C75(H75A,H75B,H75C), C86(H86A,H86B,H86C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.0968(4) 0.3849(4) 0.4639(2) 0.0792(17) Uani 1 1 d . U . . .
S2 S -0.0955(4) 0.5757(4) 0.3200(2) 0.0804(17) Uani 1 1 d . U . . .
S3 S 0.3493(4) 0.6499(5) 0.0134(2) 0.0908(19) Uani 1 1 d . U . . .
S4 S 0.6470(4) 0.4814(5) 0.0858(3) 0.0960(19) Uani 1 1 d . U . . .
F1 F 0.0793(11) 0.0724(10) 0.8620(6) 0.120(4) Uani 1 1 d . U . . .
F2 F 0.2707(11) 0.0490(10) 0.8007(6) 0.127(5) Uani 1 1 d . U . . .
F3 F 1.2692(14) 0.1982(14) 0.1121(10) 0.187(6) Uani 1 1 d . U . . .
F4 F 1.3415(13) 0.2586(13) -0.0088(9) 0.173(6) Uani 1 1 d . U . . .
O1 O 0.1634(10) 0.2729(10) 0.5770(6) 0.091(4) Uani 1 1 d . U . . .
O2 O 0.8542(12) 0.3887(12) 0.0944(8) 0.115(4) Uani 1 1 d . U . . .
O3 O -0.3528(17) 0.9485(15) -0.0072(10) 0.176(6) Uani 1 1 d D U . . .
O4 O -0.3995(15) 0.9088(14) 0.0961(9) 0.153(5) Uani 1 1 d D U . . .
N1 N -0.2742(14) 0.2751(13) 0.7954(8) 0.099(5) Uani 1 1 d . U . . .
N2 N -0.3302(14) 0.4434(13) 0.6159(8) 0.090(5) Uani 1 1 d . U . . .
N3 N 0.2124(13) 0.4682(13) 0.3071(8) 0.090(3) Uani 1 1 d . U . . .
N4 N 0.3953(13) 0.5011(13) 0.1836(8) 0.092(3) Uani 1 1 d . U . . .
N5 N 0.8270(17) 0.6183(17) -0.1748(10) 0.122(5) Uani 1 1 d . U . . .
N6 N 1.1530(16) 0.4785(17) -0.1863(11) 0.137(6) Uani 1 1 d D U . . .
N7 N -0.0508(13) 0.6859(13) 0.1734(7) 0.090(3) Uani 1 1 d . U . . .
N8 N 0.1033(13) 0.7105(13) 0.0714(8) 0.090(3) Uani 1 1 d . U . . .
C1 C 0.1914(18) 0.1558(16) 0.7101(10) 0.093(4) Uani 1 1 d . U . . .
H1 H 0.259628 0.147288 0.688092 0.112 Uiso 1 1 calc R U . . .
C2 C 0.1821(18) 0.1109(17) 0.7703(10) 0.095(4) Uani 1 1 d . U . . .
C3 C 0.0831(18) 0.1207(17) 0.8013(10) 0.094(4) Uani 1 1 d . U . . .
C4 C -0.0069(18) 0.1764(16) 0.7756(9) 0.093(3) Uani 1 1 d . U . . .
H4 H -0.074223 0.183485 0.798695 0.112 Uiso 1 1 calc R U . . .
C5 C 0.0016(17) 0.2249(16) 0.7124(9) 0.089(3) Uani 1 1 d . U . . .
C6 C -0.0822(16) 0.2911(16) 0.6707(9) 0.088(3) Uani 1 1 d . U . . .
C7 C -0.0270(16) 0.3192(16) 0.6082(9) 0.085(3) Uani 1 1 d . U . . .
C8 C 0.0885(17) 0.2685(16) 0.6157(9) 0.086(3) Uani 1 1 d . U . . .
C9 C 0.1006(17) 0.2144(16) 0.6806(9) 0.090(3) Uani 1 1 d . U . . .
C10 C -0.1896(17) 0.3224(16) 0.6868(9) 0.087(3) Uani 1 1 d . U . . .
C11 C -0.2659(18) 0.3901(18) 0.6464(10) 0.087(4) Uani 1 1 d . U . . .
C12 C -0.2358(17) 0.2959(16) 0.7479(10) 0.089(4) Uani 1 1 d . U . . .
C13 C -0.0707(16) 0.3781(15) 0.5581(9) 0.084(3) Uani 1 1 d . U . . .
H13 H -0.143975 0.406151 0.566121 0.101 Uiso 1 1 calc R U . . .
C14 C -0.0380(15) 0.4118(16) 0.4944(9) 0.082(3) Uani 1 1 d . U . . .
C15 C -0.1067(14) 0.4738(15) 0.4488(9) 0.081(3) Uani 1 1 d D U . . .
C16 C -0.0513(15) 0.4967(15) 0.3923(9) 0.080(3) Uani 1 1 d . U . . .
C17 C 0.0608(15) 0.4558(15) 0.3930(9) 0.082(3) Uani 1 1 d . U . . .
C18 C 0.1061(15) 0.4855(16) 0.3339(9) 0.082(3) Uani 1 1 d . U . . .
C19 C 0.0379(16) 0.5501(16) 0.2917(9) 0.084(3) Uani 1 1 d . U . . .
C20 C 0.0931(13) 0.5734(14) 0.2340(8) 0.084(3) Uani 1 1 d D U . . .
C21 C 0.2038(12) 0.5230(15) 0.2439(8) 0.088(3) Uani 1 1 d D U . . .
C22 C 0.2800(15) 0.5365(15) 0.1924(7) 0.088(3) Uani 1 1 d D U . . .
C23 C 0.2393(13) 0.5998(14) 0.1359(8) 0.087(3) Uani 1 1 d D U . . .
C24 C 0.1297(12) 0.6516(15) 0.1252(9) 0.089(3) Uani 1 1 d D U . . .
C25 C 0.0546(15) 0.6403(15) 0.1777(7) 0.089(3) Uani 1 1 d D U . . .
C26 C -0.0767(10) 0.7444(10) 0.1190(5) 0.099(3) Uani 1 1 d G U . . .
C31 C -0.0019(8) 0.7575(11) 0.0693(6) 0.100(3) Uani 1 1 d G U . . .
C30 C -0.0353(10) 0.8183(11) 0.0123(6) 0.105(4) Uani 1 1 d G U . . .
H30 H 0.015848 0.827246 -0.021615 0.125 Uiso 1 1 calc R U . . .
C29 C -0.1434(11) 0.8660(11) 0.0051(6) 0.116(4) Uani 1 1 d G U . . .
H29 H -0.166209 0.907588 -0.033811 0.139 Uiso 1 1 calc R U . . .
C28 C -0.2182(8) 0.8529(11) 0.0548(7) 0.119(4) Uani 1 1 d DG U . . .
C27 C -0.1848(10) 0.7921(12) 0.1117(6) 0.113(4) Uani 1 1 d G U . . .
H27 H -0.235909 0.783190 0.145695 0.136 Uiso 1 1 calc R U . . .
C32 C -0.3321(15) 0.9059(19) 0.0499(10) 0.137(5) Uani 1 1 d D U . . .
C33 C -0.497(2) 0.960(2) 0.1041(16) 0.185(9) Uani 1 1 d D U . . .
H33A H -0.527986 0.972800 0.064294 0.277 Uiso 1 1 d R U . . .
H33B H -0.501921 1.012703 0.110587 0.277 Uiso 1 1 d R U . . .
H33C H -0.536925 0.927369 0.137843 0.277 Uiso 1 1 d R U . . .
C34 C 0.3287(16) 0.5999(16) 0.0898(9) 0.088(3) Uani 1 1 d . U . . .
C35 C 0.4198(16) 0.5380(17) 0.1210(9) 0.090(3) Uani 1 1 d . U . . .
C36 C 0.5093(16) 0.5378(17) 0.0794(10) 0.092(3) Uani 1 1 d . U . . .
C37 C 0.4878(16) 0.5903(17) 0.0221(10) 0.091(3) Uani 1 1 d . U . . .
C38 C 0.579(2) 0.5873(18) -0.0213(10) 0.099(9) Uani 1 1 d . . . . .
C39 C 0.670(2) 0.5310(19) 0.0065(11) 0.102(3) Uani 1 1 d . U . . .
C40 C 0.7697(17) 0.5170(18) -0.0305(11) 0.111(3) Uani 1 1 d . U . . .
H40 H 0.763595 0.550556 -0.073197 0.133 Uiso 1 1 calc DR U . . .
C41 C 0.8740(19) 0.4625(19) -0.0142(10) 0.113(3) Uani 1 1 d D U . . .
C42 C 0.9070(19) 0.4031(19) 0.0462(12) 0.115(3) Uani 1 1 d D U . . .
C45 C 1.1950(13) 0.2617(13) 0.0631(8) 0.139(4) Uani 1 1 d G U . . .
C46 C 1.2340(11) 0.2933(13) 0.0025(9) 0.137(4) Uani 1 1 d G U . . .
C47 C 1.1655(14) 0.3585(13) -0.0414(7) 0.131(4) Uani 1 1 d G U . . .
H47 H 1.192159 0.380094 -0.082851 0.157 Uiso 1 1 calc R U . . .
C48 C 1.0580(13) 0.3923(12) -0.0248(8) 0.126(3) Uani 1 1 d G U . . .
C43 C 1.0191(10) 0.3607(13) 0.0358(8) 0.126(4) Uani 1 1 d G U . . .
C44 C 1.0875(14) 0.2955(13) 0.0798(7) 0.133(4) Uani 1 1 d G U . . .
H44 H 1.060899 0.273900 0.121211 0.159 Uiso 1 1 calc R U . . .
C49 C 0.9665(19) 0.459(2) -0.0580(12) 0.121(3) Uani 1 1 d D U . . .
C50 C 0.9812(19) 0.495(2) -0.1149(14) 0.122(4) Uani 1 1 d D U . . .
C51 C 0.904(2) 0.557(2) -0.1482(13) 0.119(4) Uani 1 1 d D U . . .
C52 C 1.0699(18) 0.492(2) -0.1533(12) 0.125(4) Uani 1 1 d D U . . .
C53 C 0.2998(17) 0.4010(17) 0.3398(10) 0.096(3) Uani 1 1 d . U . . .
H53A H 0.286849 0.391521 0.384942 0.115 Uiso 1 1 calc R U . . .
H53B H 0.368227 0.417306 0.326965 0.115 Uiso 1 1 calc R U . . .
C54 C 0.3127(16) 0.3196(16) 0.3281(12) 0.117(4) Uani 1 1 d D U . . .
H54 H 0.336336 0.331203 0.283258 0.140 Uiso 1 1 calc R U . . .
C55 C 0.2159(18) 0.2903(17) 0.3345(12) 0.118(4) Uani 1 1 d D U . . .
H55A H 0.159863 0.336376 0.307418 0.141 Uiso 1 1 calc R U . . .
H55B H 0.186921 0.280664 0.377933 0.141 Uiso 1 1 calc R U . . .
C56 C 0.230(2) 0.2129(18) 0.3196(13) 0.135(5) Uani 1 1 d D U . . .
H56A H 0.269486 0.218036 0.278893 0.161 Uiso 1 1 calc R U . . .
H56B H 0.275160 0.164094 0.351392 0.161 Uiso 1 1 calc R U . . .
C57 C 0.125(2) 0.1975(19) 0.3175(14) 0.145(6) Uani 1 1 d D U . . .
H57A H 0.065768 0.238197 0.332224 0.174 Uiso 1 1 calc R U . . .
H57B H 0.111486 0.207473 0.273846 0.174 Uiso 1 1 calc R U . . .
C58 C 0.121(3) 0.111(2) 0.3556(17) 0.193(10) Uani 1 1 d D U . . .
H58A H 0.183295 0.063828 0.352817 0.290 Uiso 1 1 d R U . . .
H58B H 0.122418 0.120368 0.394985 0.290 Uiso 1 1 d R U . . .
H58C H 0.053500 0.099288 0.353739 0.290 Uiso 1 1 d R U . . .
C59 C 0.4098(17) 0.2550(18) 0.3632(9) 0.125(4) Uani 1 1 d D U . . .
H59A H 0.433473 0.208239 0.346153 0.150 Uiso 1 1 calc R U . . .
H59B H 0.469975 0.281233 0.354754 0.150 Uiso 1 1 calc R U . . .
C60 C 0.3939(19) 0.2184(18) 0.4325(9) 0.135(5) Uani 1 1 d D U . . .
H60A H 0.329580 0.196906 0.440041 0.163 Uiso 1 1 calc R U . . .
H60B H 0.374226 0.265600 0.448898 0.163 Uiso 1 1 calc R U . . .
C61 C 0.483(2) 0.1495(19) 0.4720(11) 0.146(5) Uani 1 1 d D U . . .
H61A H 0.512263 0.106273 0.451653 0.175 Uiso 1 1 calc R U . . .
H61B H 0.541949 0.173795 0.471554 0.175 Uiso 1 1 calc R U . . .
C62 C 0.454(2) 0.106(2) 0.5387(10) 0.153(6) Uani 1 1 d D U . . .
H62A H 0.404302 0.074190 0.537541 0.183 Uiso 1 1 calc R U . . .
H62B H 0.410803 0.150758 0.555253 0.183 Uiso 1 1 calc R U . . .
C63 C 0.534(2) 0.046(2) 0.5876(12) 0.160(7) Uani 1 1 d D U . . .
H63A H 0.579723 0.001960 0.570726 0.193 Uiso 1 1 calc R U . . .
H63B H 0.582911 0.078158 0.590130 0.193 Uiso 1 1 calc R U . . .
C64 C 0.503(3) 0.001(2) 0.6535(13) 0.185(10) Uani 1 1 d D U . . .
H64A H 0.466175 -0.040122 0.656181 0.277 Uiso 1 1 d R U . . .
H64B H 0.454841 0.044106 0.670150 0.277 Uiso 1 1 d R U . . .
H64C H 0.569214 -0.026828 0.677646 0.277 Uiso 1 1 d R U . . .
C65 C 0.4783(19) 0.4510(19) 0.2283(11) 0.112(5) Uani 1 1 d . U . . .
H65A H 0.544716 0.427217 0.206152 0.134 Uiso 1 1 calc R U . . .
H65B H 0.453573 0.403235 0.258053 0.134 Uiso 1 1 calc R U . . .
C66 C 0.5082(19) 0.4952(19) 0.2645(11) 0.118(4) Uani 1 1 d D U . . .
H66 H 0.439942 0.518482 0.286470 0.142 Uiso 1 1 calc R U . . .
C67 C 0.5873(17) 0.4315(18) 0.3154(11) 0.128(5) Uani 1 1 d D U . . .
H67A H 0.599746 0.460817 0.341805 0.153 Uiso 1 1 calc R U . . .
H67B H 0.553027 0.387420 0.342063 0.153 Uiso 1 1 calc R U . . .
C68 C 0.6978(18) 0.3892(19) 0.2895(12) 0.141(6) Uani 1 1 d D U . . .
H68A H 0.737686 0.431802 0.269123 0.169 Uiso 1 1 calc R U . . .
H68B H 0.684865 0.368680 0.257387 0.169 Uiso 1 1 calc R U . . .
C69 C 0.770(2) 0.314(2) 0.3397(13) 0.150(6) Uani 1 1 d D U . . .
H69A H 0.727093 0.281627 0.372273 0.180 Uiso 1 1 calc R U . . .
H69B H 0.827161 0.276095 0.321422 0.180 Uiso 1 1 calc R U . . .
C70 C 0.818(3) 0.366(2) 0.3639(16) 0.179(10) Uani 1 1 d D U . . .
H70A H 0.888429 0.364630 0.341576 0.269 Uiso 1 1 d R U . . .
H70B H 0.828797 0.339171 0.408618 0.269 Uiso 1 1 d R U . . .
H70C H 0.773150 0.424253 0.355154 0.269 Uiso 1 1 d R U . . .
C71 C 0.548(2) 0.569(2) 0.2234(12) 0.123(5) Uani 1 1 d . U . . .
H71A H 0.494039 0.605657 0.191228 0.148 Uiso 1 1 calc R U . . .
H71B H 0.617110 0.548205 0.201988 0.148 Uiso 1 1 calc R U . . .
C72 C 0.585(2) 0.699(2) 0.2189(13) 0.135(5) Uani 1 1 d . U . . .
H72A H 0.521555 0.731698 0.192356 0.162 Uiso 1 1 calc R U . . .
H72B H 0.649224 0.685982 0.191390 0.162 Uiso 1 1 calc R U . . .
C73 C 0.604(2) 0.754(2) 0.2540(14) 0.139(6) Uani 1 1 d . U . . .
H73A H 0.654618 0.719331 0.288409 0.167 Uiso 1 1 calc R U . . .
H73B H 0.633604 0.799821 0.225402 0.167 Uiso 1 1 calc R U . . .
C74 C 0.494(2) 0.787(2) 0.2775(14) 0.146(6) Uani 1 1 d D U . . .
H74A H 0.466823 0.739591 0.306316 0.176 Uiso 1 1 calc R U . . .
H74B H 0.444314 0.817826 0.242549 0.176 Uiso 1 1 calc R U . . .
C75 C 0.499(3) 0.845(2) 0.3112(16) 0.185(10) Uani 1 1 d D U . . .
H75A H 0.491802 0.901498 0.281275 0.277 Uiso 1 1 calc R U . . .
H75B H 0.569546 0.823845 0.330975 0.277 Uiso 1 1 calc R U . . .
H75C H 0.440415 0.846122 0.342925 0.277 Uiso 1 1 calc R U . . .
C76 C -0.2277(18) 0.502(3) 0.458(3) 0.250(11) Uani 1 1 d D U . . .
H76A H -0.255501 0.468058 0.441052 0.300 Uiso 1 1 calc R U . . .
H76B H -0.241926 0.481272 0.503371 0.300 Uiso 1 1 calc R U . . .
C77 C -0.302(2) 0.588(3) 0.436(3) 0.257(10) Uani 1 1 d D U . . .
H77A H -0.286566 0.614835 0.390752 0.309 Uiso 1 1 calc R U . . .
H77B H -0.289769 0.622207 0.458237 0.309 Uiso 1 1 calc R U . . .
C78 C -0.418(2) 0.586(3) 0.446(3) 0.257(10) Uani 1 1 d D U . . .
H78A H -0.451635 0.598674 0.406114 0.308 Uiso 1 1 calc R U . . .
H78B H -0.424970 0.530975 0.475066 0.308 Uiso 1 1 calc R U . . .
C79 C -0.463(2) 0.655(3) 0.473(3) 0.265(10) Uani 1 1 d D U . . .
H79A H -0.437757 0.704276 0.447226 0.318 Uiso 1 1 calc R U . . .
H79B H -0.437588 0.635692 0.515393 0.318 Uiso 1 1 calc R U . . .
C80 C -0.585(2) 0.677(3) 0.474(3) 0.270(10) Uani 1 1 d D U . . .
H80A H -0.599307 0.638584 0.455907 0.324 Uiso 1 1 calc R U . . .
H80B H -0.605753 0.657080 0.518354 0.324 Uiso 1 1 calc R U . . .
C81 C -0.671(3) 0.758(3) 0.448(3) 0.277(10) Uani 1 1 d D U . . .
H81A H -0.661108 0.774464 0.402054 0.333 Uiso 1 1 calc R U . . .
H81B H -0.652838 0.800522 0.459696 0.333 Uiso 1 1 calc R U . . .
C82 C -0.791(3) 0.769(3) 0.462(3) 0.280(10) Uani 1 1 d D U . . .
H82A H -0.812666 0.744608 0.435380 0.336 Uiso 1 1 calc R U . . .
H82B H -0.795515 0.730845 0.505143 0.336 Uiso 1 1 calc R U . . .
C83 C -0.882(3) 0.847(3) 0.459(3) 0.288(10) Uani 1 1 d D U . . .
H83A H -0.859643 0.891851 0.424650 0.345 Uiso 1 1 calc R U . . .
H83B H -0.876439 0.857727 0.497493 0.345 Uiso 1 1 calc R U . . .
C84 C -1.002(3) 0.868(3) 0.452(3) 0.289(11) Uani 1 1 d D U . . .
H84A H -1.008905 0.867147 0.410447 0.347 Uiso 1 1 calc R U . . .
H84B H -1.023018 0.818391 0.481927 0.347 Uiso 1 1 calc R U . . .
C85 C -1.094(4) 0.942(3) 0.458(3) 0.295(11) Uani 1 1 d D U . . .
H85A H -1.058836 0.982528 0.460264 0.354 Uiso 1 1 calc R U . . .
H85B H -1.128078 0.920793 0.499876 0.354 Uiso 1 1 calc R U . . .
C86 C -1.187(4) 0.993(4) 0.416(3) 0.310(14) Uani 1 1 d D U . . .
H86A H -1.161671 1.031793 0.378524 0.464 Uiso 1 1 calc R U . . .
H86B H -1.244745 1.024870 0.437517 0.464 Uiso 1 1 calc R U . . .
H86C H -1.215106 0.955439 0.404188 0.464 Uiso 1 1 calc R U . . .
C87 C 0.580(3) 0.630(3) -0.087(2) 0.288(13) Uani 1 1 d D U . . .
H87A H 0.635452 0.656004 -0.083723 0.346 Uiso 1 1 d R U . . .
H87B H 0.603399 0.608029 -0.122149 0.346 Uiso 1 1 d DR U . . .
C88 C 0.510(4) 0.720(3) -0.1082(19) 0.295(12) Uani 1 1 d D U . . .
H88A H 0.502055 0.750458 -0.078826 0.354 Uiso 1 1 d R U . . .
H88B H 0.439029 0.709894 -0.107840 0.354 Uiso 1 1 d R U . . .
C89 C 0.497(4) 0.771(4) -0.1762(18) 0.299(12) Uani 1 1 d D U . . .
H89A H 0.545678 0.807013 -0.186222 0.359 Uiso 1 1 calc R U . . .
H89B H 0.527837 0.730094 -0.198658 0.359 Uiso 1 1 calc R U . . .
C90 C 0.392(4) 0.826(4) -0.207(2) 0.307(12) Uani 1 1 d D U . . .
H90A H 0.400577 0.827754 -0.250652 0.368 Uiso 1 1 calc R U . . .
H90B H 0.384869 0.884165 -0.208132 0.368 Uiso 1 1 calc R U . . .
C91 C 0.287(4) 0.807(4) -0.181(2) 0.314(12) Uani 1 1 d D U . . .
H91A H 0.266768 0.818088 -0.140891 0.376 Uiso 1 1 calc R U . . .
H91B H 0.294672 0.746715 -0.172728 0.376 Uiso 1 1 calc R U . . .
C92 C 0.203(4) 0.862(4) -0.228(2) 0.320(12) Uani 1 1 d D U . . .
H92A H 0.205724 0.838268 -0.260931 0.384 Uiso 1 1 calc R U . . .
H92B H 0.211780 0.919544 -0.247112 0.384 Uiso 1 1 calc R U . . .
C93 C 0.098(3) 0.863(4) -0.189(2) 0.324(12) Uani 1 1 d D U . . .
H93A H 0.108827 0.871610 -0.150766 0.389 Uiso 1 1 calc R U . . .
H93B H 0.088665 0.806261 -0.176930 0.389 Uiso 1 1 calc R U . . .
C94 C -0.009(4) 0.925(4) -0.214(2) 0.328(12) Uani 1 1 d D U . . .
H94A H 0.007524 0.978508 -0.238956 0.394 Uiso 1 1 calc R U . . .
H94B H -0.029902 0.904662 -0.244300 0.394 Uiso 1 1 calc R U . . .
C95 C -0.112(4) 0.949(4) -0.176(2) 0.330(12) Uani 1 1 d D U . . .
H95A H -0.137722 0.898676 -0.152726 0.397 Uiso 1 1 calc R U . . .
H95B H -0.099088 0.973233 -0.146719 0.397 Uiso 1 1 calc R U . . .
C96 C -0.193(4) 1.012(4) -0.223(2) 0.333(13) Uani 1 1 d D U . . .
H96A H -0.228312 0.981291 -0.238502 0.399 Uiso 1 1 calc R U . . .
H96B H -0.249889 1.045633 -0.201623 0.399 Uiso 1 1 calc R U . . .
C97 C -0.151(4) 1.072(3) -0.279(2) 0.333(14) Uani 1 1 d D U . . .
H97A H -0.114944 1.102432 -0.263742 0.500 Uiso 1 1 d R U . . .
H97B H -0.097639 1.040312 -0.302409 0.500 Uiso 1 1 d R U . . .
H97C H -0.209466 1.113092 -0.306020 0.500 Uiso 1 1 d R U . . .
C98 C 0.566(2) 0.621(2) 0.2596(13) 0.130(5) Uani 1 1 d . U . . .
H98A H 0.500949 0.633804 0.286938 0.156 Uiso 1 1 calc R U . . .
H98B H 0.628872 0.588191 0.286376 0.156 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1783(14) 0.9065(9) 0.0763(7) 0.284(9) Uani 1 1 d . . . . .
Cl2 Cl 0.2469(11) 0.8980(9) -0.0425(6) 0.236(6) Uani 1 1 d . . . . .
Cl3 Cl 0.4006(9) 0.8152(8) 0.0516(6) 0.202(5) Uani 1 1 d . . . . .
C99 C 0.262(2) 0.848(2) 0.0344(16) 0.156(15) Uani 1 1 d . . . . .
H99 H 0.238442 0.795497 0.045063 0.187 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 C14 1.770(18) . ?
S1 C17 1.69(2) . ?
S2 C16 1.78(2) . ?
S2 C19 1.735(19) . ?
S3 C34 1.69(2) . ?
S3 C37 1.77(2) . ?
S4 C36 1.75(2) . ?
S4 C39 1.75(3) . ?
F1 C3 1.36(2) . ?
F2 C2 1.38(3) . ?
F3 C45 1.48(2) . ?
F4 C46 1.363(18) . ?
O1 C8 1.22(2) . ?
O2 C42 1.21(2) . ?
O3 C32 1.280(17) . ?
O4 C32 1.281(17) . ?
O4 C33 1.336(18) . ?
N1 C12 1.12(2) . ?
N2 C11 1.13(3) . ?
N3 C18 1.41(2) . ?
N3 C21 1.43(2) . ?
N3 C53 1.43(3) . ?
N4 C22 1.44(2) . ?
N4 C35 1.39(2) . ?
N4 C65 1.44(3) . ?
N5 C51 1.25(3) . ?
N6 C52 1.237(17) . ?
N7 C25 1.35(2) . ?
N7 C26 1.318(19) . ?
N8 C24 1.31(2) . ?
N8 C31 1.353(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.34(3) . ?
C1 C9 1.37(3) . ?
C2 C3 1.37(3) . ?
C3 C4 1.32(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.41(3) . ?
C5 C6 1.48(3) . ?
C5 C9 1.37(3) . ?
C6 C7 1.50(3) . ?
C6 C10 1.38(3) . ?
C7 C8 1.48(3) . ?
C7 C13 1.30(3) . ?
C8 C9 1.46(3) . ?
C10 C11 1.42(3) . ?
C10 C12 1.42(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.43(3) . ?
C14 C15 1.39(3) . ?
C15 C16 1.38(2) . ?
C15 C76 1.496(19) . ?
C16 C17 1.41(3) . ?
C17 C18 1.39(3) . ?
C18 C19 1.36(3) . ?
C19 C20 1.40(3) . ?
C20 C21 1.433(15) . ?
C20 C25 1.433(15) . ?
C21 C22 1.430(15) . ?
C22 C23 1.421(15) . ?
C23 C24 1.429(15) . ?
C23 C34 1.45(3) . ?
C24 C25 1.434(15) . ?
C26 C31 1.3900 . ?
C26 C27 1.3900 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C28 C32 1.477(17) . ?
C27 H27 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.41(3) . ?
C35 C36 1.39(3) . ?
C36 C37 1.32(3) . ?
C37 C38 1.43(3) . ?
C38 C39 1.35(3) . ?
C38 C87 1.44(4) . ?
C39 C40 1.45(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.40(3) . ?
C41 C42 1.44(2) . ?
C41 C49 1.45(2) . ?
C42 C43 1.44(3) . ?
C45 C46 1.3900 . ?
C45 C44 1.3900 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 C43 1.3900 . ?
C48 C49 1.46(3) . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C49 C50 1.25(3) . ?
C50 C51 1.32(3) . ?
C50 C52 1.34(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.52(3) . ?
C54 H54 1.0000 . ?
C54 C55 1.471(18) . ?
C54 C59 1.511(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.486(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.484(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.475(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.503(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.507(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.503(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.504(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.502(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.49(4) . ?
C66 H66 1.0000 . ?
C66 C67 1.54(2) . ?
C66 C71 1.51(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.54(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.56(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.53(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C98 1.54(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.57(4) . ?
C72 C98 1.43(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.47(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.52(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.48(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.49(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.49(2) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.503(15) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.50(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.50(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.49(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.50(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.50(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.50(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.496(18) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.508(18) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.498(18) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.500(18) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.506(14) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.510(18) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.511(14) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.510(18) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.505(14) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.504(14) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
Cl1 C99 1.71(3) . ?
Cl2 C99 1.68(4) . ?
Cl3 C99 1.77(3) . ?
C99 H99 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
C17 S1 C14 91.7(9) . . ?
C19 S2 C16 87.8(9) . . ?
C34 S3 C37 87.7(10) . . ?
C36 S4 C39 90.2(11) . . ?
C32 O4 C33 135(2) . . ?
C18 N3 C21 105.6(15) . . ?
C18 N3 C53 122.0(17) . . ?
C53 N3 C21 132.0(15) . . ?
C35 N4 C22 106.1(16) . . ?
C35 N4 C65 122.4(16) . . ?
C65 N4 C22 130.5(16) . . ?
C26 N7 C25 114.8(13) . . ?
C24 N8 C31 114.0(13) . . ?
C2 C1 H1 120.5 . . ?
C2 C1 C9 119(2) . . ?
C9 C1 H1 120.5 . . ?
C1 C2 F2 120(2) . . ?
C1 C2 C3 121(2) . . ?
C3 C2 F2 119(2) . . ?
F1 C3 C2 117(2) . . ?
C4 C3 F1 119.2(19) . . ?
C4 C3 C2 123(2) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 117(2) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 130.1(19) . . ?
C9 C5 C4 120(2) . . ?
C9 C5 C6 109.6(18) . . ?
C5 C6 C7 106.7(17) . . ?
C10 C6 C5 126.5(18) . . ?
C10 C6 C7 127(2) . . ?
C8 C7 C6 105.8(18) . . ?
C13 C7 C6 127.1(19) . . ?
C13 C7 C8 127.1(17) . . ?
O1 C8 C7 128.0(19) . . ?
O1 C8 C9 124.4(19) . . ?
C9 C8 C7 107.5(16) . . ?
C1 C9 C5 120(2) . . ?
C1 C9 C8 129.5(19) . . ?
C5 C9 C8 110.3(19) . . ?
C6 C10 C11 124.8(18) . . ?
C6 C10 C12 124(2) . . ?
C11 C10 C12 111.0(18) . . ?
N2 C11 C10 177(2) . . ?
N1 C12 C10 178(3) . . ?
C7 C13 H13 111.4 . . ?
C7 C13 C14 137(2) . . ?
C14 C13 H13 111.4 . . ?
C13 C14 S1 124.5(16) . . ?
C15 C14 S1 111.0(13) . . ?
C15 C14 C13 124.4(17) . . ?
C14 C15 C76 124(2) . . ?
C16 C15 C14 111.4(16) . . ?
C16 C15 C76 124(3) . . ?
C15 C16 S2 130.8(15) . . ?
C15 C16 C17 115.0(18) . . ?
C17 C16 S2 114.0(13) . . ?
C16 C17 S1 111.0(13) . . ?
C18 C17 S1 140.2(16) . . ?
C18 C17 C16 108.8(18) . . ?
C17 C18 N3 134(2) . . ?
C19 C18 N3 109.7(16) . . ?
C19 C18 C17 115.9(17) . . ?
C18 C19 S2 113.3(14) . . ?
C18 C19 C20 110.2(16) . . ?
C20 C19 S2 136.1(16) . . ?
C19 C20 C21 105.7(15) . . ?
C19 C20 C25 129.0(15) . . ?
C25 C20 C21 124.9(15) . . ?
N3 C21 C20 108.7(12) . . ?
C22 C21 N3 133.9(15) . . ?
C22 C21 C20 117.5(16) . . ?
C21 C22 N4 134.5(16) . . ?
C23 C22 N4 108.6(13) . . ?
C23 C22 C21 116.9(16) . . ?
C22 C23 C24 126.5(16) . . ?
C22 C23 C34 107.3(15) . . ?
C24 C23 C34 126.1(16) . . ?
N8 C24 C23 120.6(14) . . ?
N8 C24 C25 122.7(16) . . ?
C23 C24 C25 116.4(16) . . ?
N7 C25 C20 120.6(13) . . ?
N7 C25 C24 121.7(15) . . ?
C20 C25 C24 117.5(16) . . ?
N7 C26 C31 122.8(11) . . ?
N7 C26 C27 117.1(11) . . ?
C31 C26 C27 120.0 . . ?
N8 C31 C26 123.7(11) . . ?
N8 C31 C30 116.2(11) . . ?
C30 C31 C26 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C32 121.4(12) . . ?
C27 C28 C32 118.5(12) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
O3 C32 O4 126(2) . . ?
O3 C32 C28 109.8(17) . . ?
O4 C32 C28 124.7(19) . . ?
O4 C33 H33A 99.4 . . ?
O4 C33 H33B 120.1 . . ?
O4 C33 H33C 108.3 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C34 S3 138.0(17) . . ?
C35 C34 S3 116.0(14) . . ?
C35 C34 C23 106.0(17) . . ?
N4 C35 C34 111.8(16) . . ?
N4 C35 C36 140(2) . . ?
C36 C35 C34 108.3(19) . . ?
C35 C36 S4 133.7(19) . . ?
C37 C36 S4 111.4(14) . . ?
C37 C36 C35 115(2) . . ?
C36 C37 S3 113.0(14) . . ?
C36 C37 C38 115(2) . . ?
C38 C37 S3 132.1(19) . . ?
C37 C38 C87 128(3) . . ?
C39 C38 C37 111(2) . . ?
C39 C38 C87 121(2) . . ?
C38 C39 S4 112.4(15) . . ?
C38 C39 C40 119(2) . . ?
C40 C39 S4 128(2) . . ?
C39 C40 H40 114.4 . . ?
C41 C40 C39 131(2) . . ?
C41 C40 H40 114.4 . . ?
C40 C41 C42 127.0(18) . . ?
C40 C41 C49 123(2) . . ?
C42 C41 C49 110(2) . . ?
O2 C42 C41 129(2) . . ?
O2 C42 C43 127(2) . . ?
C41 C42 C43 103.9(18) . . ?
C46 C45 F3 120.8(13) . . ?
C46 C45 C44 120.0 . . ?
C44 C45 F3 118.9(13) . . ?
F4 C46 C45 115.8(15) . . ?
F4 C46 C47 124.2(15) . . ?
C47 C46 C45 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 134.2(14) . . ?
C43 C48 C47 120.0 . . ?
C43 C48 C49 105.8(14) . . ?
C48 C43 C42 113.5(16) . . ?
C44 C43 C42 126.5(16) . . ?
C44 C43 C48 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C41 C49 C48 107(2) . . ?
C50 C49 C41 135(3) . . ?
C50 C49 C48 118(2) . . ?
C49 C50 C51 122(2) . . ?
C49 C50 C52 133(3) . . ?
C51 C50 C52 105(3) . . ?
N5 C51 C50 174(3) . . ?
N6 C52 C50 172(3) . . ?
N3 C53 H53A 109.1 . . ?
N3 C53 H53B 109.1 . . ?
N3 C53 C54 113(2) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C53 C54 H54 104.8 . . ?
C55 C54 C53 119(2) . . ?
C55 C54 H54 104.8 . . ?
C55 C54 C59 115(2) . . ?
C59 C54 C53 107(2) . . ?
C59 C54 H54 104.8 . . ?
C54 C55 H55A 108.0 . . ?
C54 C55 H55B 108.0 . . ?
C54 C55 C56 117(2) . . ?
H55A C55 H55B 107.2 . . ?
C56 C55 H55A 108.0 . . ?
C56 C55 H55B 108.0 . . ?
C55 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 C55 112(2) . . ?
C57 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
C56 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 C56 113(3) . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C57 C58 H58A 118.9 . . ?
C57 C58 H58B 93.7 . . ?
C57 C58 H58C 114.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 108.1 . . ?
C54 C59 H59B 108.1 . . ?
H59A C59 H59B 107.3 . . ?
C60 C59 C54 116.7(19) . . ?
C60 C59 H59A 108.1 . . ?
C60 C59 H59B 108.1 . . ?
C59 C60 H60A 106.9 . . ?
C59 C60 H60B 106.9 . . ?
C59 C60 C61 121.6(19) . . ?
H60A C60 H60B 106.7 . . ?
C61 C60 H60A 106.9 . . ?
C61 C60 H60B 106.9 . . ?
C60 C61 H61A 107.7 . . ?
C60 C61 H61B 107.7 . . ?
H61A C61 H61B 107.1 . . ?
C62 C61 C60 118.3(19) . . ?
C62 C61 H61A 107.7 . . ?
C62 C61 H61B 107.7 . . ?
C61 C62 H62A 105.9 . . ?
C61 C62 H62B 105.9 . . ?
C61 C62 C63 126(2) . . ?
H62A C62 H62B 106.2 . . ?
C63 C62 H62A 105.9 . . ?
C63 C62 H62B 105.9 . . ?
C62 C63 H63A 106.2 . . ?
C62 C63 H63B 106.2 . . ?
H63A C63 H63B 106.4 . . ?
C64 C63 C62 124(2) . . ?
C64 C63 H63A 106.2 . . ?
C64 C63 H63B 106.2 . . ?
C63 C64 H64A 112.2 . . ?
C63 C64 H64B 107.2 . . ?
C63 C64 H64C 108.9 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N4 C65 H65A 108.2 . . ?
N4 C65 H65B 108.2 . . ?
N4 C65 C66 116(2) . . ?
H65A C65 H65B 107.4 . . ?
C66 C65 H65A 108.2 . . ?
C66 C65 H65B 108.2 . . ?
C65 C66 H66 106.6 . . ?
C65 C66 C67 110(3) . . ?
C65 C66 C71 112(2) . . ?
C67 C66 H66 106.6 . . ?
C71 C66 H66 106.6 . . ?
C71 C66 C67 114(2) . . ?
C66 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 C66 114(2) . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C67 C68 H68A 108.8 . . ?
C67 C68 H68B 108.8 . . ?
C67 C68 C69 114(2) . . ?
H68A C68 H68B 107.7 . . ?
C69 C68 H68A 108.8 . . ?
C69 C68 H68B 108.8 . . ?
C68 C69 H69A 112.3 . . ?
C68 C69 H69B 112.3 . . ?
H69A C69 H69B 109.9 . . ?
C70 C69 C68 98(3) . . ?
C70 C69 H69A 112.3 . . ?
C70 C69 H69B 112.3 . . ?
C69 C70 H70A 104.3 . . ?
C69 C70 H70B 110.7 . . ?
C69 C70 H70C 113.3 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C71 H71A 109.0 . . ?
C66 C71 H71B 109.0 . . ?
C66 C71 C98 113(2) . . ?
H71A C71 H71B 107.8 . . ?
C98 C71 H71A 109.0 . . ?
C98 C71 H71B 109.0 . . ?
H72A C72 H72B 107.7 . . ?
C73 C72 H72A 108.9 . . ?
C73 C72 H72B 108.9 . . ?
C98 C72 H72A 108.9 . . ?
C98 C72 H72B 108.9 . . ?
C98 C72 C73 113(3) . . ?
C72 C73 H73A 111.4 . . ?
C72 C73 H73B 111.4 . . ?
H73A C73 H73B 109.3 . . ?
C74 C73 C72 102(3) . . ?
C74 C73 H73A 111.4 . . ?
C74 C73 H73B 111.4 . . ?
C73 C74 H74A 110.2 . . ?
C73 C74 H74B 110.2 . . ?
C73 C74 C75 108(3) . . ?
H74A C74 H74B 108.5 . . ?
C75 C74 H74A 110.2 . . ?
C75 C74 H74B 110.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C15 C76 H76A 105.3 . . ?
C15 C76 H76B 105.3 . . ?
H76A C76 H76B 106.0 . . ?
C77 C76 C15 128(3) . . ?
C77 C76 H76A 105.3 . . ?
C77 C76 H76B 105.3 . . ?
C76 C77 H77A 109.6 . . ?
C76 C77 H77B 109.6 . . ?
C76 C77 C78 110(3) . . ?
H77A C77 H77B 108.1 . . ?
C78 C77 H77A 109.6 . . ?
C78 C77 H77B 109.6 . . ?
C77 C78 H78A 112.0 . . ?
C77 C78 H78B 112.0 . . ?
H78A C78 H78B 109.7 . . ?
C79 C78 C77 99(3) . . ?
C79 C78 H78A 112.0 . . ?
C79 C78 H78B 112.0 . . ?
C78 C79 H79A 110.0 . . ?
C78 C79 H79B 110.0 . . ?
C78 C79 C80 108(4) . . ?
H79A C79 H79B 108.4 . . ?
C80 C79 H79A 110.0 . . ?
C80 C79 H79B 110.0 . . ?
C79 C80 H80A 103.9 . . ?
C79 C80 H80B 103.9 . . ?
H80A C80 H80B 105.4 . . ?
C81 C80 C79 133(4) . . ?
C81 C80 H80A 103.9 . . ?
C81 C80 H80B 103.9 . . ?
C80 C81 H81A 106.2 . . ?
C80 C81 H81B 106.2 . . ?
C80 C81 C82 124(4) . . ?
H81A C81 H81B 106.4 . . ?
C82 C81 H81A 106.2 . . ?
C82 C81 H81B 106.2 . . ?
C81 C82 H82A 104.6 . . ?
C81 C82 H82B 104.6 . . ?
H82A C82 H82B 105.7 . . ?
C83 C82 C81 131(4) . . ?
C83 C82 H82A 104.6 . . ?
C83 C82 H82B 104.6 . . ?
C82 C83 H83A 104.1 . . ?
C82 C83 H83B 104.1 . . ?
C82 C83 C84 133(5) . . ?
H83A C83 H83B 105.5 . . ?
C84 C83 H83A 104.1 . . ?
C84 C83 H83B 104.1 . . ?
C83 C84 H84A 104.4 . . ?
C83 C84 H84B 104.4 . . ?
H84A C84 H84B 105.6 . . ?
C85 C84 C83 131(5) . . ?
C85 C84 H84A 104.4 . . ?
C85 C84 H84B 104.4 . . ?
C84 C85 H85A 105.2 . . ?
C84 C85 H85B 105.2 . . ?
C84 C85 C86 128(5) . . ?
H85A C85 H85B 105.9 . . ?
C86 C85 H85A 105.2 . . ?
C86 C85 H85B 105.2 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C38 C87 H87A 90.8 . . ?
C38 C87 H87B 130.4 . . ?
C38 C87 C88 115(4) . . ?
H87A C87 H87B 107.9 . . ?
C88 C87 H87A 83.5 . . ?
C88 C87 H87B 112.2 . . ?
C87 C88 H88A 115.6 . . ?
C87 C88 H88B 99.5 . . ?
C87 C88 C89 121(5) . . ?
H88A C88 H88B 106.4 . . ?
C89 C88 H88A 117.5 . . ?
C89 C88 H88B 87.9 . . ?
C88 C89 H89A 105.6 . . ?
C88 C89 H89B 105.6 . . ?
H89A C89 H89B 106.1 . . ?
C90 C89 C88 127(4) . . ?
C90 C89 H89A 105.6 . . ?
C90 C89 H89B 105.6 . . ?
C89 C90 H90A 107.4 . . ?
C89 C90 H90B 107.4 . . ?
C89 C90 C91 120(5) . . ?
H90A C90 H90B 106.9 . . ?
C91 C90 H90A 107.4 . . ?
C91 C90 H90B 107.4 . . ?
C90 C91 H91A 110.3 . . ?
C90 C91 H91B 110.3 . . ?
C90 C91 C92 107(4) . . ?
H91A C91 H91B 108.6 . . ?
C92 C91 H91A 110.3 . . ?
C92 C91 H91B 110.3 . . ?
C91 C92 H92A 111.3 . . ?
C91 C92 H92B 111.3 . . ?
C91 C92 C93 103(4) . . ?
H92A C92 H92B 109.2 . . ?
C93 C92 H92A 111.3 . . ?
C93 C92 H92B 111.3 . . ?
C92 C93 H93A 106.9 . . ?
C92 C93 H93B 106.9 . . ?
C92 C93 C94 122(5) . . ?
H93A C93 H93B 106.7 . . ?
C94 C93 H93A 106.9 . . ?
C94 C93 H93B 106.9 . . ?
C93 C94 H94A 105.7 . . ?
C93 C94 H94B 105.7 . . ?
H94A C94 H94B 106.2 . . ?
C95 C94 C93 126(4) . . ?
C95 C94 H94A 105.7 . . ?
C95 C94 H94B 105.7 . . ?
C94 C95 H95A 110.8 . . ?
C94 C95 H95B 110.8 . . ?
H95A C95 H95B 108.9 . . ?
C96 C95 C94 105(4) . . ?
C96 C95 H95A 110.8 . . ?
C96 C95 H95B 110.8 . . ?
C95 C96 H96A 108.0 . . ?
C95 C96 H96B 108.0 . . ?
H96A C96 H96B 107.2 . . ?
C97 C96 C95 117(5) . . ?
C97 C96 H96A 108.0 . . ?
C97 C96 H96B 108.0 . . ?
C96 C97 H97A 107.8 . . ?
C96 C97 H97B 108.8 . . ?
C96 C97 H97C 111.8 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C71 C98 H98A 109.3 . . ?
C71 C98 H98B 109.3 . . ?
C72 C98 C71 112(3) . . ?
C72 C98 H98A 109.3 . . ?
C72 C98 H98B 109.3 . . ?
H98A C98 H98B 107.9 . . ?
Cl1 C99 Cl3 114(2) . . ?
Cl1 C99 H99 107.0 . . ?
Cl2 C99 Cl1 111.2(19) . . ?
Cl2 C99 Cl3 109.9(15) . . ?
Cl2 C99 H99 107.0 . . ?
Cl3 C99 H99 107.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_che-me              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This alarm is due to the crystal diffracting weakly at high angle.
;
_vrf_PLAT082_che-me              
;
PROBLEM: High R1 Value ..................................       0.21 Report
RESPONSE: This alarm is due to the crystal diffracting weakly at high angle.
;
_vrf_PLAT084_che-me              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.51 Report
RESPONSE: This alarm is due to the crystal diffracting weakly at high angle.
;
# 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_che-3f
_database_code_depnum_ccdc_archive 'CCDC 2502137'
loop_
_audit_author_name
_audit_author_address
'Jie Wang'
;Nankai university
China
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2026-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C99 H107 F7 N8 O4 S4), C H Cl3'
_chemical_formula_sum            'C199 H215 Cl3 F14 N16 O8 S8'
_chemical_formula_weight         3587.69
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9860(6)
_cell_length_b                   17.7668(11)
_cell_length_c                   23.1063(12)
_cell_angle_alpha                68.582(4)
_cell_angle_beta                 81.345(3)
_cell_angle_gamma                71.646(3)
_cell_volume                     4706.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3700
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      52.45
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1332 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.7021.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33755
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        42.092
_diffrn_reflns_theta_max         42.092
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_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           1.0
_diffrn_source_power             0.05
_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                3893
_reflns_number_total             6478
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         6478
_refine_ls_number_restraints     1773
_refine_ls_R_factor_all          0.2580
_refine_ls_R_factor_gt           0.2031
_refine_ls_restrained_S_all      0.974
_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)+(0.1000P)²+130.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4447
_refine_ls_wR_factor_ref         0.4794
_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
 C87-C88 = C87-C86 = C86-C85 = C85-C84 = C84-C83 = C78-C83 = C79-C78 = C80-C79
 = C81-C80 = C82-C81
 1.52 with sigma of 0.01
 C55-C54 = C55-C56 = C57-C56 = C57-C58 = C59-C58 = C59-C60 = C60-C61 = C62-C61
 = C62-C63 = C64-C63
 1.52 with sigma of 0.01
 C37-C36
 1.52 with sigma of 0.01
 C90-C89 = C91-C90 = C91-C92 = C92-C93 = C94-C93 = C94-C95 = C96-C95 = C96-C97
 = C97-C98
 1.52 with sigma of 0.01
 C63-C64 = C63-C62
 1.52 with sigma of 0.01
 O4-C36 = O4-C35 = O3-C35
 1.25 with sigma of 0.02
 C98-C99
 1.52 with sigma of 0.01
 C73-C66 = C74-C73 = C75-C74 = C76-C75 = C67-C66 = C68-C67 = C69-C68 = C69-C70
 = C71-C70 = C72-C71
 1.52 with sigma of 0.01
 C48-C8 = C48-C49 = C48-C50
 1.52 with sigma of 0.01
 O3-C35
 1.3 with sigma of 0.02
 O4-C35
 1.35 with sigma of 0.02
 F5-C37 = F6-C37 = F7-C37
 1.4 with sigma of 0.02
 C35-C32
 1.48 with sigma of 0.02
 C40-C39
 1.52 with sigma of 0.01
 C53-C51 = C52-C51
 1.5 with sigma of 0.01
 N7-C53 = N8-C52
 1.1 with sigma of 0.01
 H38-H89A
 2.2 with sigma of 0.04
 H88B-H72B_$1
 2.2 with sigma of 0.04
 F6-F5
 2.2 with sigma of 0.04
 F6-F7
 2.2 with sigma of 0.04
 F7-F5
 2.2 with sigma of 0.04
 O4-C36 \\sim O4-C35
 with sigma of 0.02
 F5-C37 \\sim F6-C37 \\sim F7-C37
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim
C97 \\sim C98 \\sim C99: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C29 \\sim C35 \\sim O3 \\sim
O4 \\sim C36 \\sim C37 \\sim F5 \\sim F6 \\sim F7 \\sim N6 \\sim N5 \\sim C21
\\sim C22 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C23 \\sim C24 \\sim N4
\\sim S3 \\sim C26 \\sim C27 \\sim C28 \\sim S4 \\sim C25 \\sim C38 \\sim C39
\\sim C47 \\sim O2 \\sim C46 \\sim C45 \\sim C44 \\sim C43 \\sim C42 \\sim C41
\\sim F4 \\sim F3 \\sim C40 \\sim C51 \\sim C53 \\sim N7 \\sim C52 \\sim N8
\\sim N3 \\sim C15 \\sim C16 \\sim S2 \\sim C13 \\sim C14 \\sim S1 \\sim C11
\\sim C12 \\sim C10 \\sim C9 \\sim C8 \\sim C48 \\sim C50 \\sim N2 \\sim C49
\\sim N1 \\sim C7 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim
O1 \\sim F2 \\sim F1: within 2.5A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2.5A
C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim
C62 \\sim C63 \\sim C64: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim
C73 \\sim C74 \\sim C75 \\sim C76: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
F5 \\sim F6 \\sim F7 \\sim O3 \\sim O4 \\sim C35 \\sim C36 \\sim C37: within 3A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim
C85 \\sim C86 \\sim C87 \\sim C88: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
F3 \\sim F4 \\sim C41 \\sim C46 \\sim C45 \\sim C44 \\sim C43 \\sim C42: within
3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
Cl1 \\sim C100 \\sim Cl3 \\sim Cl2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C53) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(N8)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C47) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C28)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) C100(0.5) H100(0.5)
5.a Riding coordinates:
 C36(H36A,H36B), C54(H54A,H54B), C61(H61A,H61B), C62(H62A,H62B), C64(H64A,H64B,
 H64C), C65(H65A,H65B), C76(H76A,H76B,H76C), C82(H82A,H82B,H82C), C88(H88A,H88B,
 H88C), C89(H89A,H89B), C90(H90A,H90B), C93(H93A,H93B), C99(H99A,H99B,H99C)
5.b Ternary CH refined with riding coordinates:
 C66(H66), C78(H78), C100(H100)
5.c Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B), C63(H63A,H63B), C67(H67A,H67B), C68(H68A,H68B),
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C73(H73A,H73B), C74(H74A,H74B),
  C75(H75A,H75B), C77(H77A,H77B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,
 H81B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B),
 C87(H87A,H87B), C91(H91A,H91B), C92(H92A,H92B), C94(H94A,H94B), C95(H95A,H95B),
  C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B)
5.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C10(H10), C31(H31), C34(H34), C33(H33), C38(H38), C45(H45),
 C42(H42)
5.e Fitted hexagon refined as free rotating group:
 C7(C6,C5,C4,C3,C2), C22(C17,C18,C19,C20,C21), C32(C31,C30,C29,C34,C33),
 C41(C46,C45,C44,C43,C42)
5.f Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.9029(4) 0.6155(4) 0.5350(3) 0.093(2) Uani 1 1 d . U . . .
S2 S 1.0953(4) 0.4251(4) 0.6800(3) 0.095(2) Uani 1 1 d . U . . .
S3 S 0.6506(5) 0.3497(5) 0.9872(3) 0.106(2) Uani 1 1 d . U . . .
S4 S 0.3538(5) 0.5180(5) 0.9147(3) 0.102(2) Uani 1 1 d . U . . .
F1 F 0.9211(12) 0.9293(10) 0.1335(6) 0.139(5) Uani 1 1 d . U . . .
F2 F 0.7288(12) 0.9482(11) 0.1979(7) 0.143(5) Uani 1 1 d . U . . .
F3 F -0.2646(16) 0.7980(13) 0.8950(10) 0.198(6) Uani 1 1 d . U . . .
F4 F -0.3379(15) 0.7423(13) 1.0099(10) 0.189(6) Uani 1 1 d . U . . .
F5 F 1.526(2) -0.0703(19) 0.8934(12) 0.287(9) Uani 1 1 d D U . . .
F6 F 1.642(2) -0.0009(19) 0.8641(13) 0.303(9) Uani 1 1 d D U . . .
F7 F 1.514(2) 0.0351(18) 0.8027(12) 0.296(9) Uani 1 1 d D U . . .
O1 O 0.8363(12) 0.7259(11) 0.4220(7) 0.112(5) Uani 1 1 d . U . . .
O2 O 0.1463(15) 0.6134(12) 0.9057(9) 0.135(5) Uani 1 1 d . U . . .
O3 O 1.346(2) 0.0550(19) 1.0159(12) 0.234(8) Uani 1 1 d D U . . .
O4 O 1.392(2) 0.0994(19) 0.9052(11) 0.223(6) Uani 1 1 d D U . . .
N1 N 1.2765(17) 0.7267(15) 0.2014(9) 0.129(7) Uani 1 1 d . U . . .
N2 N 1.3318(17) 0.5550(16) 0.3859(9) 0.118(7) Uani 1 1 d . U . . .
N3 N 0.7865(14) 0.5320(13) 0.6930(8) 0.091(4) Uani 1 1 d . U . . .
N4 N 0.6077(14) 0.4978(13) 0.8168(8) 0.092(4) Uani 1 1 d . U . . .
N5 N 0.8958(15) 0.2935(14) 0.9280(9) 0.108(4) Uani 1 1 d . U . . .
N6 N 1.0473(15) 0.3177(14) 0.8249(8) 0.107(4) Uani 1 1 d . U . . .
N7 N 0.1782(19) 0.3769(16) 1.1777(10) 0.141(8) Uani 1 1 d D U . . .
N8 N -0.149(2) 0.5217(19) 1.1870(13) 0.170(8) Uani 1 1 d D U . . .
C1 C 0.909(2) 0.7290(17) 0.3830(11) 0.105(4) Uani 1 1 d . U . . .
C7 C 1.0010(11) 0.7718(10) 0.2860(7) 0.107(4) Uani 1 1 d G U . . .
C6 C 1.0096(11) 0.8206(12) 0.2238(7) 0.112(4) Uani 1 1 d G U . . .
H6 H 1.077846 0.812971 0.201737 0.134 Uiso 1 1 calc R U . . .
C5 C 0.9183(14) 0.8806(11) 0.1939(5) 0.115(4) Uani 1 1 d G U . . .
C4 C 0.8185(12) 0.8918(10) 0.2261(7) 0.115(4) Uani 1 1 d G U . . .
C3 C 0.8099(11) 0.8430(12) 0.2883(7) 0.114(4) Uani 1 1 d G U . . .
H3 H 0.741613 0.850589 0.310385 0.137 Uiso 1 1 calc R U . . .
C2 C 0.9011(14) 0.7829(11) 0.3182(5) 0.106(4) Uani 1 1 d G U . . .
C8 C 1.0754(15) 0.7117(16) 0.3285(10) 0.105(4) Uani 1 1 d D U . . .
C9 C 1.0275(19) 0.6801(17) 0.3897(11) 0.102(4) Uani 1 1 d . U . . .
C10 C 1.0739(18) 0.6234(16) 0.4425(10) 0.095(4) Uani 1 1 d . U . . .
H10 H 1.150162 0.601699 0.437016 0.114 Uiso 1 1 calc R U . . .
C11 C 1.0374(17) 0.5895(16) 0.5024(10) 0.092(4) Uani 1 1 d . U . . .
C12 C 1.1045(17) 0.5285(16) 0.5493(10) 0.094(4) Uani 1 1 d . U . . .
C13 C 1.0510(17) 0.5036(16) 0.6052(10) 0.093(4) Uani 1 1 d . U . . .
C14 C 0.9384(17) 0.5460(16) 0.6058(10) 0.093(4) Uani 1 1 d . U . . .
C15 C 0.8911(17) 0.5148(16) 0.6663(10) 0.092(4) Uani 1 1 d . U . . .
C16 C 0.9633(17) 0.4490(16) 0.7094(10) 0.092(3) Uani 1 1 d . U . . .
C22 C 0.9406(9) 0.3674(10) 0.8211(7) 0.101(3) Uani 1 1 d G U . . .
C17 C 0.9053(10) 0.4279(10) 0.7642(6) 0.095(3) Uani 1 1 d G U . . .
C18 C 0.7966(11) 0.4742(9) 0.7578(5) 0.093(3) Uani 1 1 d G U . . .
C19 C 0.7233(8) 0.4600(10) 0.8083(7) 0.094(3) Uani 1 1 d G U . . .
C20 C 0.7587(10) 0.3996(11) 0.8652(6) 0.097(3) Uani 1 1 d G U . . .
C21 C 0.8673(12) 0.3533(10) 0.8716(5) 0.101(3) Uani 1 1 d G U . . .
C23 C 0.6733(18) 0.3985(17) 0.9113(10) 0.097(3) Uani 1 1 d . U . . .
C24 C 0.5837(18) 0.4581(16) 0.8792(10) 0.095(4) Uani 1 1 d . U . . .
C25 C 0.4915(18) 0.4589(17) 0.9210(11) 0.098(4) Uani 1 1 d . U . . .
C26 C 0.5156(18) 0.4076(17) 0.9785(11) 0.099(4) Uani 1 1 d . U . . .
C27 C 0.427(2) 0.4088(17) 1.0241(11) 0.103(4) Uani 1 1 d . U . . .
C28 C 0.337(2) 0.4648(17) 0.9971(11) 0.103(4) Uani 1 1 d . U . . .
C32 C 1.2195(11) 0.1467(13) 0.9453(9) 0.160(4) Uani 1 1 d DG U . . .
C31 C 1.1853(12) 0.2086(13) 0.8888(7) 0.129(4) Uani 1 1 d G U . . .
H31 H 1.235661 0.218097 0.854405 0.155 Uiso 1 1 calc R U . . .
C30 C 1.0773(14) 0.2565(11) 0.8825(6) 0.120(4) Uani 1 1 d G U . . .
C29 C 1.0035(10) 0.2426(12) 0.9328(8) 0.120(4) Uani 1 1 d G U . . .
C34 C 1.0378(13) 0.1807(13) 0.9893(7) 0.132(4) Uani 1 1 d G U . . .
H34 H 0.987370 0.171184 1.023661 0.159 Uiso 1 1 calc R U . . .
C33 C 1.1458(15) 0.1327(12) 0.9956(7) 0.148(5) Uani 1 1 d G U . . .
H33 H 1.169158 0.090432 1.034237 0.178 Uiso 1 1 calc R U . . .
C35 C 1.3323(19) 0.094(2) 0.9569(12) 0.198(6) Uani 1 1 d D U . . .
C36 C 1.495(3) 0.060(3) 0.9132(17) 0.244(6) Uani 1 1 d D U . . .
H36A H 1.497671 0.012166 0.952624 0.293 Uiso 1 1 d R U . . .
H36B H 1.543759 0.091851 0.915596 0.293 Uiso 1 1 d R U . . .
C37 C 1.529(2) 0.014(2) 0.8665(14) 0.254(7) Uani 1 1 d D U . . .
C38 C 0.235(2) 0.4790(17) 1.0320(12) 0.113(4) Uani 1 1 d . U . . .
H38 H 0.239282 0.444606 1.074656 0.135 Uiso 1 1 calc DR U . . .
C39 C 0.131(2) 0.533(2) 1.0157(14) 0.135(4) Uani 1 1 d D U . . .
C40 C 0.030(2) 0.543(2) 1.0586(15) 0.140(4) Uani 1 1 d D U . . .
C41 C -0.0539(18) 0.6071(12) 1.0253(10) 0.146(4) Uani 1 1 d G U . . .
C46 C -0.0197(14) 0.6395(14) 0.9636(11) 0.146(4) Uani 1 1 d G U . . .
C45 C -0.092(2) 0.7027(14) 0.9209(8) 0.153(5) Uani 1 1 d G U . . .
H45 H -0.069089 0.724875 0.878702 0.184 Uiso 1 1 calc R U . . .
C44 C -0.1994(18) 0.7334(12) 0.9398(11) 0.156(4) Uani 1 1 d G U . . .
C43 C -0.2336(14) 0.7010(15) 1.0015(12) 0.154(4) Uani 1 1 d G U . . .
C42 C -0.161(2) 0.6378(14) 1.0443(8) 0.152(5) Uani 1 1 d G U . . .
H42 H -0.184237 0.615679 1.086420 0.183 Uiso 1 1 calc R U . . .
C47 C 0.097(3) 0.592(2) 0.9591(17) 0.140(5) Uani 1 1 d . U . . .
C48 C 1.1927(15) 0.6748(15) 0.3129(9) 0.104(5) Uani 1 1 d D U . . .
C49 C 1.233(2) 0.7092(17) 0.2465(9) 0.111(6) Uani 1 1 d D U . . .
C50 C 1.2727(19) 0.6018(16) 0.3566(10) 0.100(6) Uani 1 1 d D U . . .
C51 C 0.024(2) 0.4979(18) 1.1147(13) 0.139(4) Uani 1 1 d D U . . .
C52 C -0.074(2) 0.504(2) 1.1588(14) 0.145(5) Uani 1 1 d D U . . .
C53 C 0.111(2) 0.4313(19) 1.1540(14) 0.139(5) Uani 1 1 d D U . . .
C54 C 1.222(3) 0.510(3) 0.533(2) 0.302(12) Uani 1 1 d D U . . .
H54A H 1.224378 0.489810 0.497525 0.363 Uiso 1 1 d R U . . .
H54B H 1.249637 0.559897 0.517942 0.363 Uiso 1 1 d R U . . .
C55 C 1.296(2) 0.429(3) 0.573(2) 0.307(12) Uani 1 1 d D U . . .
H55A H 1.275125 0.380896 0.572125 0.369 Uiso 1 1 calc R U . . .
H55B H 1.284846 0.428600 0.616853 0.369 Uiso 1 1 calc R U . . .
C56 C 1.417(2) 0.415(3) 0.556(3) 0.307(11) Uani 1 1 d D U . . .
H56A H 1.427924 0.467807 0.523980 0.368 Uiso 1 1 calc R U . . .
H56B H 1.456386 0.404163 0.593010 0.368 Uiso 1 1 calc R U . . .
C57 C 1.466(3) 0.343(3) 0.531(3) 0.313(11) Uani 1 1 d D U . . .
H57A H 1.443622 0.360795 0.487728 0.375 Uiso 1 1 calc R U . . .
H57B H 1.438878 0.294545 0.556685 0.375 Uiso 1 1 calc R U . . .
C58 C 1.589(3) 0.319(3) 0.532(2) 0.317(11) Uani 1 1 d D U . . .
H58A H 1.613219 0.332709 0.487989 0.380 Uiso 1 1 calc R U . . .
H58B H 1.603030 0.361166 0.546179 0.380 Uiso 1 1 calc R U . . .
C59 C 1.674(3) 0.237(3) 0.565(3) 0.326(11) Uani 1 1 d D U . . .
H59A H 1.667344 0.231132 0.609430 0.391 Uiso 1 1 calc R U . . .
H59B H 1.650557 0.190983 0.561694 0.391 Uiso 1 1 calc R U . . .
C60 C 1.794(3) 0.221(3) 0.546(3) 0.330(11) Uani 1 1 d D U . . .
H60A H 1.827760 0.223514 0.580757 0.396 Uiso 1 1 calc R U . . .
H60B H 1.799130 0.271048 0.510175 0.396 Uiso 1 1 calc R U . . .
C61 C 1.873(3) 0.147(3) 0.530(3) 0.338(11) Uani 1 1 d D U . . .
H61A H 1.867521 0.091748 0.559464 0.406 Uiso 1 1 d R U . . .
H61B H 1.859675 0.150093 0.487576 0.406 Uiso 1 1 d R U . . .
C62 C 1.986(3) 0.137(3) 0.546(3) 0.340(12) Uani 1 1 d D U . . .
H62A H 1.990101 0.188261 0.552097 0.408 Uiso 1 1 d R U . . .
H62B H 2.016710 0.142113 0.503628 0.408 Uiso 1 1 d R U . . .
C63 C 2.084(3) 0.062(3) 0.572(3) 0.348(12) Uani 1 1 d D U . . .
H63A H 2.110096 0.080764 0.600880 0.417 Uiso 1 1 calc R U . . .
H63B H 2.046712 0.019690 0.599739 0.417 Uiso 1 1 calc R U . . .
C64 C 2.189(3) 0.004(4) 0.556(3) 0.362(15) Uani 1 1 d D U . . .
H64A H 2.169645 -0.030920 0.536904 0.543 Uiso 1 1 d R U . . .
H64B H 2.234945 0.036245 0.526081 0.543 Uiso 1 1 d R U . . .
H64C H 2.228176 -0.032212 0.593598 0.543 Uiso 1 1 d R U . . .
C65 C 0.695(3) 0.600(2) 0.6628(16) 0.159(6) Uani 1 1 d . U . . .
H65A H 0.629227 0.590933 0.653004 0.190 Uiso 1 1 d R U . . .
H65B H 0.742071 0.610218 0.624518 0.190 Uiso 1 1 d R U . . .
C66 C 0.683(2) 0.680(2) 0.6723(16) 0.167(6) Uani 1 1 d D U . . .
H66 H 0.656670 0.671830 0.716500 0.200 Uiso 1 1 calc R U . . .
C67 C 0.591(2) 0.748(2) 0.6330(13) 0.169(6) Uani 1 1 d D U . . .
H67A H 0.528413 0.724798 0.641294 0.203 Uiso 1 1 calc R U . . .
H67B H 0.569678 0.796066 0.648662 0.203 Uiso 1 1 calc R U . . .
C68 C 0.609(2) 0.783(2) 0.5629(13) 0.174(6) Uani 1 1 d D U . . .
H68A H 0.623661 0.736832 0.546188 0.208 Uiso 1 1 calc R U . . .
H68B H 0.674087 0.803551 0.553961 0.208 Uiso 1 1 calc R U . . .
C69 C 0.515(2) 0.855(2) 0.5278(14) 0.181(6) Uani 1 1 d D U . . .
H69A H 0.451234 0.833981 0.532327 0.217 Uiso 1 1 calc R U . . .
H69B H 0.494683 0.900118 0.546548 0.217 Uiso 1 1 calc R U . . .
C70 C 0.544(3) 0.892(2) 0.4591(14) 0.186(7) Uani 1 1 d D U . . .
H70A H 0.577309 0.843695 0.444144 0.223 Uiso 1 1 calc R U . . .
H70B H 0.602557 0.918147 0.456576 0.223 Uiso 1 1 calc R U . . .
C71 C 0.461(3) 0.956(2) 0.4119(15) 0.192(7) Uani 1 1 d D U . . .
H71A H 0.406833 0.928500 0.410515 0.231 Uiso 1 1 calc R U . . .
H71B H 0.423356 1.002611 0.427978 0.231 Uiso 1 1 calc R U . . .
C72 C 0.501(3) 0.995(2) 0.3452(16) 0.214(11) Uani 1 1 d D U . . .
H72A H 0.450937 0.997055 0.316340 0.321 Uiso 1 1 calc R U . . .
H72B H 0.573676 0.960775 0.337878 0.321 Uiso 1 1 calc R U . . .
H72C H 0.502730 1.052293 0.338434 0.321 Uiso 1 1 calc R U . . .
C73 C 0.780(2) 0.7142(19) 0.6646(17) 0.170(6) Uani 1 1 d D U . . .
H73A H 0.809999 0.722007 0.621382 0.203 Uiso 1 1 calc R U . . .
H73B H 0.836556 0.669651 0.692395 0.203 Uiso 1 1 calc R U . . .
C74 C 0.766(2) 0.796(2) 0.6766(17) 0.175(7) Uani 1 1 d D U . . .
H74A H 0.727163 0.794041 0.716970 0.210 Uiso 1 1 calc R U . . .
H74B H 0.724689 0.844454 0.643303 0.210 Uiso 1 1 calc R U . . .
C75 C 0.880(2) 0.803(2) 0.6773(18) 0.185(7) Uani 1 1 d D U . . .
H75A H 0.913727 0.767824 0.717791 0.222 Uiso 1 1 calc R U . . .
H75B H 0.928158 0.787144 0.643399 0.222 Uiso 1 1 calc R U . . .
C76 C 0.851(3) 0.896(2) 0.667(2) 0.223(11) Uani 1 1 d D U . . .
H76A H 0.817793 0.927252 0.626131 0.334 Uiso 1 1 d R U . . .
H76B H 0.800788 0.911026 0.699287 0.334 Uiso 1 1 d R U . . .
H76C H 0.918189 0.910861 0.666030 0.334 Uiso 1 1 d R U . . .
C77 C 0.522(2) 0.553(2) 0.7715(14) 0.159(6) Uani 1 1 d . U . . .
H77A H 0.548818 0.599790 0.740943 0.191 Uiso 1 1 calc R U . . .
H77B H 0.456959 0.578081 0.793661 0.191 Uiso 1 1 calc R U . . .
C78 C 0.493(2) 0.5055(19) 0.7377(13) 0.166(6) Uani 1 1 d D U . . .
H78 H 0.560794 0.482514 0.715282 0.200 Uiso 1 1 calc R U . . .
C79 C 0.414(2) 0.568(2) 0.6880(13) 0.173(6) Uani 1 1 d D U . . .
H79A H 0.449360 0.610644 0.660128 0.208 Uiso 1 1 calc R U . . .
H79B H 0.401194 0.537291 0.662811 0.208 Uiso 1 1 calc R U . . .
C80 C 0.303(2) 0.615(2) 0.7088(14) 0.186(7) Uani 1 1 d D U . . .
H80A H 0.314082 0.639966 0.738411 0.223 Uiso 1 1 calc R U . . .
H80B H 0.261993 0.573527 0.731592 0.223 Uiso 1 1 calc R U . . .
C81 C 0.233(3) 0.685(2) 0.6570(15) 0.194(8) Uani 1 1 d D U . . .
H81A H 0.198441 0.735727 0.669002 0.233 Uiso 1 1 calc R U . . .
H81B H 0.276795 0.700593 0.617996 0.233 Uiso 1 1 calc R U . . .
C82 C 0.147(3) 0.649(3) 0.6484(18) 0.224(11) Uani 1 1 d D U . . .
H82A H 0.176760 0.596712 0.638752 0.336 Uiso 1 1 d R U . . .
H82B H 0.102131 0.638265 0.687150 0.336 Uiso 1 1 d R U . . .
H82C H 0.101485 0.691889 0.614431 0.336 Uiso 1 1 d R U . . .
C83 C 0.451(3) 0.431(2) 0.7777(13) 0.164(6) Uani 1 1 d D U . . .
H83A H 0.382767 0.451464 0.799888 0.197 Uiso 1 1 calc R U . . .
H83B H 0.504882 0.391934 0.809340 0.197 Uiso 1 1 calc R U . . .
C84 C 0.431(3) 0.3832(19) 0.7399(13) 0.167(6) Uani 1 1 d D U . . .
H84A H 0.366537 0.418050 0.714289 0.200 Uiso 1 1 calc R U . . .
H84B H 0.494042 0.372122 0.711396 0.200 Uiso 1 1 calc R U . . .
C85 C 0.411(3) 0.300(2) 0.7820(14) 0.174(6) Uani 1 1 d D U . . .
H85A H 0.347236 0.311757 0.810358 0.209 Uiso 1 1 calc R U . . .
H85B H 0.474660 0.265989 0.807770 0.209 Uiso 1 1 calc R U . . .
C86 C 0.390(2) 0.250(2) 0.7456(15) 0.180(7) Uani 1 1 d D U . . .
H86A H 0.361808 0.203647 0.773917 0.216 Uiso 1 1 calc R U . . .
H86B H 0.336599 0.287407 0.713507 0.216 Uiso 1 1 calc R U . . .
C87 C 0.498(2) 0.216(2) 0.7154(17) 0.191(8) Uani 1 1 d D U . . .
H87A H 0.554300 0.187980 0.747078 0.229 Uiso 1 1 calc R U . . .
H87B H 0.520451 0.263479 0.682912 0.229 Uiso 1 1 calc R U . . .
C88 C 0.492(3) 0.153(2) 0.6860(18) 0.223(11) Uani 1 1 d D U . . .
H88A H 0.567901 0.132341 0.672926 0.335 Uiso 1 1 d R U . . .
H88B H 0.466477 0.106012 0.714700 0.335 Uiso 1 1 d DR U . . .
H88C H 0.447235 0.181464 0.649409 0.335 Uiso 1 1 d R U . . .
C89 C 0.422(3) 0.365(3) 1.0884(18) 0.290(16) Uani 1 1 d D U . . .
H89A H 0.406703 0.401561 1.114200 0.348 Uiso 1 1 d DR U . . .
H89B H 0.357325 0.344677 1.092496 0.348 Uiso 1 1 d R U . . .
C90 C 0.492(4) 0.275(3) 1.1123(17) 0.302(15) Uani 1 1 d D U . . .
H90A H 0.552824 0.300564 1.099579 0.363 Uiso 1 1 d R U . . .
H90B H 0.499153 0.239989 1.085997 0.363 Uiso 1 1 d R U . . .
C91 C 0.494(4) 0.221(4) 1.1809(17) 0.317(14) Uani 1 1 d D U . . .
H91A H 0.450930 0.256870 1.205282 0.381 Uiso 1 1 calc R U . . .
H91B H 0.458914 0.176538 1.187139 0.381 Uiso 1 1 calc R U . . .
C92 C 0.607(4) 0.180(4) 1.206(2) 0.337(14) Uani 1 1 d D U . . .
H92A H 0.619924 0.118594 1.215029 0.405 Uiso 1 1 calc R U . . .
H92B H 0.601295 0.187009 1.246991 0.405 Uiso 1 1 calc R U . . .
C93 C 0.713(4) 0.198(4) 1.176(2) 0.355(15) Uani 1 1 d D U . . .
H93A H 0.728234 0.250795 1.171780 0.426 Uiso 1 1 d R U . . .
H93B H 0.702224 0.198187 1.134285 0.426 Uiso 1 1 d R U . . .
C94 C 0.787(5) 0.148(5) 1.231(2) 0.369(15) Uani 1 1 d D U . . .
H94A H 0.772859 0.093133 1.256143 0.442 Uiso 1 1 calc R U . . .
H94B H 0.788089 0.180241 1.257161 0.442 Uiso 1 1 calc R U . . .
C95 C 0.886(5) 0.139(5) 1.187(3) 0.377(15) Uani 1 1 d D U . . .
H95A H 0.894502 0.196321 1.170139 0.452 Uiso 1 1 calc R U . . .
H95B H 0.857917 0.132067 1.151840 0.452 Uiso 1 1 calc R U . . .
C96 C 1.004(5) 0.084(4) 1.188(3) 0.382(16) Uani 1 1 d D U . . .
H96A H 1.016733 0.057792 1.155210 0.459 Uiso 1 1 calc R U . . .
H96B H 1.053150 0.120574 1.177688 0.459 Uiso 1 1 calc R U . . .
C97 C 1.030(5) 0.016(5) 1.251(3) 0.383(16) Uani 1 1 d D U . . .
H97A H 0.984861 -0.023381 1.262600 0.459 Uiso 1 1 calc R U . . .
H97B H 1.026855 0.039030 1.284424 0.459 Uiso 1 1 calc R U . . .
C98 C 1.145(5) -0.019(5) 1.228(3) 0.386(17) Uani 1 1 d D U . . .
H98A H 1.147673 -0.046098 1.196765 0.463 Uiso 1 1 calc R U . A .
H98B H 1.187662 0.021761 1.213201 0.463 Uiso 1 1 calc R U . . .
C99 C 1.172(6) -0.082(4) 1.293(3) 0.39(2) Uani 1 1 d D U . A -1
H99A H 1.163413 -0.053788 1.323171 0.588 Uiso 1 1 d R U . A -1
H99B H 1.124830 -0.119495 1.305440 0.588 Uiso 1 1 d R U . A -1
H99C H 1.247863 -0.115631 1.290864 0.588 Uiso 1 1 d R U . A -1
Cl1 Cl 1.4038(14) -0.1841(11) 1.0524(8) 0.145(5) Uani 0.5 1 d . U P . .
Cl2 Cl 1.2439(16) -0.1053(12) 0.9607(9) 0.174(7) Uani 0.5 1 d . U P . .
Cl3 Cl 1.1856(17) -0.0969(12) 1.0771(9) 0.192(8) Uani 0.5 1 d . U P . .
C100 C 1.267(6) -0.151(4) 1.044(3) 0.160(10) Uani 0.5 1 d . U P . .
H100 H 1.244708 -0.204450 1.057566 0.191 Uiso 0.5 1 calc R U P . .


_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 C11 1.78(2) . ?
S1 C14 1.67(2) . ?
S2 C13 1.82(2) . ?
S2 C16 1.73(2) . ?
S3 C23 1.68(2) . ?
S3 C26 1.73(2) . ?
S4 C25 1.76(2) . ?
S4 C28 1.80(2) . ?
F1 C5 1.348(16) . ?
F2 C4 1.343(18) . ?
F3 C44 1.37(2) . ?
F4 C43 1.35(2) . ?
F5 C37 1.404(15) . ?
F6 C37 1.407(15) . ?
F7 C37 1.410(15) . ?
O1 C1 1.20(2) . ?
O2 C47 1.28(3) . ?
O3 C35 1.294(14) . ?
O4 C35 1.313(13) . ?
O4 C36 1.303(15) . ?
N1 C49 1.09(2) . ?
N2 C50 1.04(2) . ?
N3 C15 1.39(2) . ?
N3 C18 1.47(2) . ?
N3 C65 1.45(3) . ?
N4 C19 1.455(19) . ?
N4 C24 1.39(3) . ?
N4 C77 1.48(3) . ?
N5 C21 1.36(2) . ?
N5 C29 1.40(2) . ?
N6 C22 1.38(2) . ?
N6 C30 1.39(2) . ?
N7 C53 1.103(10) . ?
N8 C52 1.115(10) . ?
C1 C2 1.45(3) . ?
C1 C9 1.51(3) . ?
C7 C6 1.3900 . ?
C7 C2 1.3900 . ?
C7 C8 1.38(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C8 C9 1.44(3) . ?
C8 C48 1.502(10) . ?
C9 C10 1.34(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.37(3) . ?
C11 C12 1.39(3) . ?
C12 C13 1.36(3) . ?
C12 C54 1.48(4) . ?
C13 C14 1.42(3) . ?
C14 C15 1.42(3) . ?
C15 C16 1.41(3) . ?
C16 C17 1.36(2) . ?
C22 C17 1.3900 . ?
C22 C21 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C23 1.42(2) . ?
C23 C24 1.39(3) . ?
C24 C25 1.42(3) . ?
C25 C26 1.32(3) . ?
C26 C27 1.44(3) . ?
C27 C28 1.33(3) . ?
C27 C89 1.41(4) . ?
C28 C38 1.44(3) . ?
C32 C31 1.3900 . ?
C32 C33 1.3900 . ?
C32 C35 1.472(19) . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C29 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.521(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.40(3) . ?
C39 C40 1.525(11) . ?
C39 C47 1.37(4) . ?
C40 C41 1.38(3) . ?
C40 C51 1.26(3) . ?
C41 C46 1.3900 . ?
C41 C42 1.3900 . ?
C46 C45 1.3900 . ?
C46 C47 1.49(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 C43 1.3900 . ?
C43 C42 1.3900 . ?
C42 H42 0.9500 . ?
C48 C49 1.511(10) . ?
C48 C50 1.513(10) . ?
C51 C52 1.503(11) . ?
C51 C53 1.483(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.512(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.522(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.511(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.524(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.521(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.521(11) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.521(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.518(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.520(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.519(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9901 . ?
C65 H65B 0.9900 . ?
C65 C66 1.48(4) . ?
C66 H66 1.0000 . ?
C66 C67 1.526(11) . ?
C66 C73 1.517(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.518(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.524(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.520(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.523(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.523(11) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.520(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.521(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.518(11) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.50(4) . ?
C78 H78 1.0000 . ?
C78 C79 1.524(11) . ?
C78 C83 1.520(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.524(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.529(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.518(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.521(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.515(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.524(11) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.518(11) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.529(11) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9899 . ?
C89 H89B 0.9900 . ?
C89 C90 1.515(11) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.523(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.517(11) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.521(11) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9902 . ?
C93 C94 1.521(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.522(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.524(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.519(11) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.524(11) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.518(11) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
Cl1 C100 1.71(7) . ?
Cl2 C100 1.82(7) . ?
Cl3 C100 1.51(6) . ?
C100 H100 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
C14 S1 C11 93.1(11) . . ?
C16 S2 C13 89.3(10) . . ?
C23 S3 C26 88.5(11) . . ?
C25 S4 C28 87.3(11) . . ?
C36 O4 C35 115(3) . . ?
C15 N3 C18 104.8(17) . . ?
C15 N3 C65 125(2) . . ?
C65 N3 C18 130.0(18) . . ?
C19 N4 C77 131.7(17) . . ?
C24 N4 C19 104.7(17) . . ?
C24 N4 C77 122.7(19) . . ?
C21 N5 C29 116.6(15) . . ?
C22 N6 C30 116.3(15) . . ?
O1 C1 C2 127(2) . . ?
O1 C1 C9 129(2) . . ?
C2 C1 C9 104.5(19) . . ?
C6 C7 C2 120.0 . . ?
C8 C7 C6 133.6(14) . . ?
C8 C7 C2 106.3(14) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
F1 C5 C6 122.8(14) . . ?
F1 C5 C4 117.2(14) . . ?
C6 C5 C4 120.0 . . ?
F2 C4 C5 121.0(14) . . ?
F2 C4 C3 118.9(14) . . ?
C5 C4 C3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C7 C2 C1 112.1(15) . . ?
C3 C2 C1 127.9(15) . . ?
C3 C2 C7 120.0 . . ?
C7 C8 C9 113.3(18) . . ?
C7 C8 C48 124.8(18) . . ?
C9 C8 C48 122(2) . . ?
C8 C9 C1 104(2) . . ?
C10 C9 C1 126(2) . . ?
C10 C9 C8 130(2) . . ?
C9 C10 H10 112.4 . . ?
C9 C10 C11 135(2) . . ?
C11 C10 H10 112.4 . . ?
C10 C11 S1 128.0(19) . . ?
C10 C11 C12 124(2) . . ?
C12 C11 S1 108.4(15) . . ?
C11 C12 C54 115(3) . . ?
C13 C12 C11 113.6(19) . . ?
C13 C12 C54 130(3) . . ?
C12 C13 S2 132.5(18) . . ?
C12 C13 C14 115(2) . . ?
C14 C13 S2 112.9(15) . . ?
C13 C14 S1 110.2(15) . . ?
C13 C14 C15 110(2) . . ?
C15 C14 S1 140.1(18) . . ?
N3 C15 C14 135(2) . . ?
N3 C15 C16 110.7(18) . . ?
C16 C15 C14 114.6(19) . . ?
C15 C16 S2 113.4(15) . . ?
C17 C16 S2 139.8(18) . . ?
C17 C16 C15 106.6(17) . . ?
N6 C22 C17 118.8(12) . . ?
N6 C22 C21 121.0(12) . . ?
C17 C22 C21 120.0 . . ?
C16 C17 C22 128.7(14) . . ?
C16 C17 C18 111.3(14) . . ?
C22 C17 C18 120.0 . . ?
C17 C18 N3 106.4(11) . . ?
C19 C18 N3 133.6(11) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 N4 133.2(12) . . ?
C20 C19 N4 106.8(12) . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C23 111.1(14) . . ?
C21 C20 C23 128.7(14) . . ?
N5 C21 C22 123.1(12) . . ?
N5 C21 C20 116.9(12) . . ?
C20 C21 C22 120.0 . . ?
C20 C23 S3 140.3(19) . . ?
C24 C23 S3 115.9(16) . . ?
C24 C23 C20 103.9(18) . . ?
N4 C24 C23 113.4(18) . . ?
N4 C24 C25 138(2) . . ?
C23 C24 C25 108(2) . . ?
C24 C25 S4 134(2) . . ?
C26 C25 S4 112.7(16) . . ?
C26 C25 C24 113(2) . . ?
C25 C26 S3 114.3(16) . . ?
C25 C26 C27 116(2) . . ?
C27 C26 S3 130(2) . . ?
C28 C27 C26 110(2) . . ?
C28 C27 C89 119(2) . . ?
C89 C27 C26 132(3) . . ?
C27 C28 S4 114.7(18) . . ?
C27 C28 C38 121(2) . . ?
C38 C28 S4 124(2) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C35 124.0(17) . . ?
C33 C32 C35 116.0(16) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 N6 117.7(14) . . ?
C29 C30 N6 122.3(14) . . ?
C29 C30 C31 120.0 . . ?
C30 C29 N5 120.5(14) . . ?
C34 C29 N5 119.4(14) . . ?
C34 C29 C30 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
O3 C35 O4 137(2) . . ?
O3 C35 C32 111(2) . . ?
O4 C35 C32 112(2) . . ?
O4 C36 H36A 105.1 . . ?
O4 C36 H36B 118.3 . . ?
O4 C36 C37 106(3) . . ?
H36A C36 H36B 108.7 . . ?
C37 C36 H36A 100.7 . . ?
C37 C36 H36B 116.4 . . ?
F5 C37 F6 98(2) . . ?
F5 C37 F7 105(2) . . ?
F5 C37 C36 112(3) . . ?
F6 C37 F7 99(2) . . ?
F6 C37 C36 100(2) . . ?
F7 C37 C36 135(3) . . ?
C28 C38 H38 113.5 . . ?
C39 C38 C28 133(3) . . ?
C39 C38 H38 113.5 . . ?
C38 C39 C40 127(3) . . ?
C47 C39 C38 129(3) . . ?
C47 C39 C40 104(3) . . ?
C41 C40 C39 109(3) . . ?
C51 C40 C39 125(3) . . ?
C51 C40 C41 126(3) . . ?
C40 C41 C46 110(2) . . ?
C40 C41 C42 130(2) . . ?
C46 C41 C42 120.0 . . ?
C41 C46 C45 120.0 . . ?
C41 C46 C47 106(2) . . ?
C45 C46 C47 134(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
F3 C44 C45 116(2) . . ?
F3 C44 C43 124(2) . . ?
C45 C44 C43 120.0 . . ?
F4 C43 C44 110(2) . . ?
F4 C43 C42 130(2) . . ?
C42 C43 C44 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
O2 C47 C39 133(3) . . ?
O2 C47 C46 117(3) . . ?
C39 C47 C46 111(3) . . ?
C8 C48 C49 117.5(19) . . ?
C8 C48 C50 126.0(17) . . ?
C49 C48 C50 116.3(18) . . ?
N1 C49 C48 170(3) . . ?
N2 C50 C48 175(3) . . ?
C40 C51 C52 127(3) . . ?
C40 C51 C53 129(3) . . ?
C53 C51 C52 104(2) . . ?
N8 C52 C51 170(4) . . ?
N7 C53 C51 171(4) . . ?
C12 C54 H54A 100.2 . . ?
C12 C54 H54B 113.5 . . ?
C12 C54 C55 118(3) . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54A 96.2 . . ?
C55 C54 H54B 116.1 . . ?
C54 C55 H55A 108.4 . . ?
C54 C55 H55B 108.4 . . ?
C54 C55 C56 115(4) . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 C55 114(3) . . ?
C57 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C56 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
C56 C57 C58 109(3) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
C57 C58 H58A 103.9 . . ?
C57 C58 H58B 103.9 . . ?
H58A C58 H58B 105.4 . . ?
C59 C58 C57 133(4) . . ?
C59 C58 H58A 103.9 . . ?
C59 C58 H58B 103.9 . . ?
C58 C59 H59A 106.5 . . ?
C58 C59 H59B 106.5 . . ?
H59A C59 H59B 106.5 . . ?
C60 C59 C58 123(4) . . ?
C60 C59 H59A 106.5 . . ?
C60 C59 H59B 106.5 . . ?
C59 C60 H60A 104.6 . . ?
C59 C60 H60B 104.6 . . ?
C59 C60 C61 131(4) . . ?
H60A C60 H60B 105.7 . . ?
C61 C60 H60A 104.6 . . ?
C61 C60 H60B 104.6 . . ?
C60 C61 H61A 112.5 . . ?
C60 C61 H61B 110.7 . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 C60 109(4) . . ?
C62 C61 H61A 95.4 . . ?
C62 C61 H61B 120.3 . . ?
C61 C62 H62A 110.6 . . ?
C61 C62 H62B 93.2 . . ?
C61 C62 C63 135(5) . . ?
H62A C62 H62B 103.6 . . ?
C63 C62 H62A 112.4 . . ?
C63 C62 H62B 89.9 . . ?
C62 C63 H63A 100.6 . . ?
C62 C63 H63B 100.6 . . ?
H63A C63 H63B 104.3 . . ?
C64 C63 C62 145(6) . . ?
C64 C63 H63A 100.6 . . ?
C64 C63 H63B 100.6 . . ?
C63 C64 H64A 107.5 . . ?
C63 C64 H64B 111.5 . . ?
C63 C64 H64C 109.4 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N3 C65 H65A 122.8 . . ?
N3 C65 H65B 87.0 . . ?
N3 C65 C66 114(3) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 118.2 . . ?
C66 C65 H65B 96.9 . . ?
C65 C66 H66 105.4 . . ?
C65 C66 C67 108(3) . . ?
C65 C66 C73 121(3) . . ?
C67 C66 H66 105.4 . . ?
C73 C66 H66 105.4 . . ?
C73 C66 C67 110(3) . . ?
C66 C67 H67A 107.4 . . ?
C66 C67 H67B 107.4 . . ?
H67A C67 H67B 106.9 . . ?
C68 C67 C66 120(3) . . ?
C68 C67 H67A 107.4 . . ?
C68 C67 H67B 107.4 . . ?
C67 C68 H68A 108.3 . . ?
C67 C68 H68B 108.3 . . ?
C67 C68 C69 116(2) . . ?
H68A C68 H68B 107.4 . . ?
C69 C68 H68A 108.3 . . ?
C69 C68 H68B 108.3 . . ?
C68 C69 H69A 109.2 . . ?
C68 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C70 C69 C68 112(2) . . ?
C70 C69 H69A 109.2 . . ?
C70 C69 H69B 109.2 . . ?
C69 C70 H70A 106.6 . . ?
C69 C70 H70B 106.6 . . ?
C69 C70 C71 123(3) . . ?
H70A C70 H70B 106.6 . . ?
C71 C70 H70A 106.6 . . ?
C71 C70 H70B 106.6 . . ?
C70 C71 H71A 107.6 . . ?
C70 C71 H71B 107.6 . . ?
H71A C71 H71B 107.0 . . ?
C72 C71 C70 119(3) . . ?
C72 C71 H71A 107.6 . . ?
C72 C71 H71B 107.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C66 C73 H73A 107.3 . . ?
C66 C73 H73B 107.3 . . ?
C66 C73 C74 120(3) . . ?
H73A C73 H73B 106.9 . . ?
C74 C73 H73A 107.3 . . ?
C74 C73 H73B 107.3 . . ?
C73 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
C73 C74 C75 107(3) . . ?
H74A C74 H74B 108.6 . . ?
C75 C74 H74A 110.4 . . ?
C75 C74 H74B 110.4 . . ?
C74 C75 H75A 112.0 . . ?
C74 C75 H75B 112.0 . . ?
H75A C75 H75B 109.7 . . ?
C76 C75 C74 99(3) . . ?
C76 C75 H75A 112.0 . . ?
C76 C75 H75B 112.0 . . ?
C75 C76 H76A 108.5 . . ?
C75 C76 H76B 111.2 . . ?
C75 C76 H76C 108.7 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N4 C77 H77A 109.3 . . ?
N4 C77 H77B 109.3 . . ?
N4 C77 C78 112(3) . . ?
H77A C77 H77B 108.0 . . ?
C78 C77 H77A 109.3 . . ?
C78 C77 H77B 109.3 . . ?
C77 C78 H78 106.7 . . ?
C77 C78 C79 108(3) . . ?
C77 C78 C83 116(3) . . ?
C79 C78 H78 106.7 . . ?
C83 C78 H78 106.7 . . ?
C83 C78 C79 112(3) . . ?
C78 C79 H79A 107.7 . . ?
C78 C79 H79B 107.7 . . ?
H79A C79 H79B 107.1 . . ?
C80 C79 C78 118(3) . . ?
C80 C79 H79A 107.7 . . ?
C80 C79 H79B 107.7 . . ?
C79 C80 H80A 108.3 . . ?
C79 C80 H80B 108.3 . . ?
C79 C80 C81 116(3) . . ?
H80A C80 H80B 107.4 . . ?
C81 C80 H80A 108.3 . . ?
C81 C80 H80B 108.3 . . ?
C80 C81 H81A 110.6 . . ?
C80 C81 H81B 110.6 . . ?
H81A C81 H81B 108.8 . . ?
C82 C81 C80 106(3) . . ?
C82 C81 H81A 110.6 . . ?
C82 C81 H81B 110.6 . . ?
C81 C82 H82A 113.5 . . ?
C81 C82 H82B 107.3 . . ?
C81 C82 H82C 107.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C78 C83 H83A 109.1 . . ?
C78 C83 H83B 109.1 . . ?
C78 C83 C84 113(3) . . ?
H83A C83 H83B 107.8 . . ?
C84 C83 H83A 109.1 . . ?
C84 C83 H83B 109.1 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 108.0 . . ?
C85 C84 C83 111(2) . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C84 C85 H85A 109.1 . . ?
C84 C85 H85B 109.1 . . ?
C84 C85 C86 112(3) . . ?
H85A C85 H85B 107.9 . . ?
C86 C85 H85A 109.1 . . ?
C86 C85 H85B 109.1 . . ?
C85 C86 H86A 110.3 . . ?
C85 C86 H86B 110.3 . . ?
H86A C86 H86B 108.5 . . ?
C87 C86 C85 107(3) . . ?
C87 C86 H86A 110.3 . . ?
C87 C86 H86B 110.3 . . ?
C86 C87 H87A 109.2 . . ?
C86 C87 H87B 109.2 . . ?
C86 C87 C88 112(3) . . ?
H87A C87 H87B 107.9 . . ?
C88 C87 H87A 109.2 . . ?
C88 C87 H87B 109.2 . . ?
C87 C88 H88A 102.5 . . ?
C87 C88 H88B 114.3 . . ?
C87 C88 H88C 111.3 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C27 C89 H89A 113.8 . . ?
C27 C89 H89B 101.4 . . ?
C27 C89 C90 118(3) . . ?
H89A C89 H89B 107.8 . . ?
C90 C89 H89A 120.4 . . ?
C90 C89 H89B 89.9 . . ?
C89 C90 H90A 84.1 . . ?
C89 C90 H90B 116.7 . . ?
C89 C90 C91 123(5) . . ?
H90A C90 H90B 106.8 . . ?
C91 C90 H90A 111.8 . . ?
C91 C90 H90B 110.6 . . ?
C90 C91 H91A 108.7 . . ?
C90 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 C90 114(4) . . ?
C92 C91 H91A 108.7 . . ?
C92 C91 H91B 108.7 . . ?
C91 C92 H92A 105.2 . . ?
C91 C92 H92B 105.2 . . ?
C91 C92 C93 128(5) . . ?
H92A C92 H92B 105.9 . . ?
C93 C92 H92A 105.2 . . ?
C93 C92 H92B 105.2 . . ?
C92 C93 H93A 120.8 . . ?
C92 C93 H93B 96.2 . . ?
C92 C93 C94 100(4) . . ?
H93A C93 H93B 109.6 . . ?
C94 C93 H93A 92.2 . . ?
C94 C93 H93B 140.9 . . ?
C93 C94 H94A 113.5 . . ?
C93 C94 H94B 113.5 . . ?
C93 C94 C95 91(4) . . ?
H94A C94 H94B 110.8 . . ?
C95 C94 H94A 113.5 . . ?
C95 C94 H94B 113.5 . . ?
C94 C95 H95A 102.2 . . ?
C94 C95 H95B 102.2 . . ?
C94 C95 C96 139(6) . . ?
H95A C95 H95B 104.8 . . ?
C96 C95 H95A 102.2 . . ?
C96 C95 H95B 102.2 . . ?
C95 C96 H96A 109.4 . . ?
C95 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
C97 C96 C95 111(5) . . ?
C97 C96 H96A 109.4 . . ?
C97 C96 H96B 109.4 . . ?
C96 C97 H97A 113.4 . . ?
C96 C97 H97B 113.4 . . ?
C96 C97 C98 91(4) . . ?
H97A C97 H97B 110.7 . . ?
C98 C97 H97A 113.4 . . ?
C98 C97 H97B 113.4 . . ?
C97 C98 H98A 113.5 . . ?
C97 C98 H98B 113.5 . . ?
H98A C98 H98B 110.8 . . ?
C99 C98 C97 91(4) . . ?
C99 C98 H98A 113.5 . . ?
C99 C98 H98B 113.5 . . ?
C98 C99 H99A 111.4 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 107.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Cl1 C100 Cl2 107(3) . . ?
Cl1 C100 H100 104.5 . . ?
Cl2 C100 H100 104.5 . . ?
Cl3 C100 Cl1 125(5) . . ?
Cl3 C100 Cl2 109(4) . . ?
Cl3 C100 H100 104.5 . . ?

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 C11 C12 C13 2(3) . . . . ?
S1 C11 C12 C54 -171(3) . . . . ?
S1 C14 C15 N3 0(5) . . . . ?
S1 C14 C15 C16 176(2) . . . . ?
S2 C13 C14 S1 -178.6(13) . . . . ?
S2 C13 C14 C15 1(3) . . . . ?
S2 C16 C17 C22 -5(4) . . . . ?
S2 C16 C17 C18 177(2) . . . . ?
S3 C23 C24 N4 178.8(17) . . . . ?
S3 C23 C24 C25 -3(3) . . . . ?
S3 C26 C27 C28 178(2) . . . . ?
S3 C26 C27 C89 1(5) . . . . ?
S4 C25 C26 S3 -178.8(13) . . . . ?
S4 C25 C26 C27 1(3) . . . . ?
S4 C28 C38 C39 -2(5) . . . . ?
F1 C5 C4 F2 0.7(19) . . . . ?
F1 C5 C4 C3 179.3(18) . . . . ?
F2 C4 C3 C2 178.7(18) . . . . ?
F3 C44 C43 F4 0(2) . . . . ?
F3 C44 C43 C42 -177(2) . . . . ?
F4 C43 C42 C41 -177(2) . . . . ?
O1 C1 C2 C7 179(2) . . . . ?
O1 C1 C2 C3 2(4) . . . . ?
O1 C1 C9 C8 -178(3) . . . . ?
O1 C1 C9 C10 -1(5) . . . . ?
O4 C36 C37 F5 -96(4) . . . . ?
O4 C36 C37 F6 161(3) . . . . ?
O4 C36 C37 F7 47(5) . . . . ?
N3 C15 C16 S2 -179.1(16) . . . . ?
N3 C15 C16 C17 -3(3) . . . . ?
N3 C18 C19 N4 -1(2) . . . . ?
N3 C18 C19 C20 -180(2) . . . . ?
N3 C65 C66 C67 175(2) . . . . ?
N3 C65 C66 C73 46(5) . . . . ?
N4 C19 C20 C21 -179.2(15) . . . . ?
N4 C19 C20 C23 -2.7(17) . . . . ?
N4 C24 C25 S4 -4(5) . . . . ?
N4 C24 C25 C26 -179(3) . . . . ?
N4 C77 C78 C79 -175(2) . . . . ?
N4 C77 C78 C83 59(3) . . . . ?
N5 C29 C34 C33 -177(2) . . . . ?
N6 C22 C17 C16 -3(2) . . . . ?
N6 C22 C17 C18 175.0(18) . . . . ?
N6 C22 C21 N5 3(2) . . . . ?
N6 C22 C21 C20 -174.9(18) . . . . ?
N6 C30 C29 N5 -3(2) . . . . ?
N6 C30 C29 C34 -180(2) . . . . ?
C1 C9 C10 C11 3(5) . . . . ?
C7 C6 C5 F1 -179.3(19) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C8 C9 C1 -1(3) . . . . ?
C7 C8 C9 C10 -178(3) . . . . ?
C7 C8 C48 C49 3(4) . . . . ?
C7 C8 C48 C50 -172(2) . . . . ?
C6 C7 C2 C1 -177.6(18) . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C6 C7 C8 C9 177.5(17) . . . . ?
C6 C7 C8 C48 -9(4) . . . . ?
C6 C5 C4 F2 -178.7(19) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 177(2) . . . . ?
C4 C3 C2 C7 0.0 . . . . ?
C2 C1 C9 C8 1(3) . . . . ?
C2 C1 C9 C10 178(2) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C2 C7 C8 C9 1(3) . . . . ?
C2 C7 C8 C48 175(2) . . . . ?
C8 C7 C6 C5 -176(2) . . . . ?
C8 C7 C2 C1 -0.5(19) . . . . ?
C8 C7 C2 C3 177.1(18) . . . . ?
C8 C9 C10 C11 180(3) . . . . ?
C9 C1 C2 C7 0(2) . . . . ?
C9 C1 C2 C3 -177.4(15) . . . . ?
C9 C8 C48 C49 177(2) . . . . ?
C9 C8 C48 C50 1(4) . . . . ?
C9 C10 C11 S1 -4(5) . . . . ?
C9 C10 C11 C12 178(3) . . . . ?
C10 C11 C12 C13 -180(2) . . . . ?
C10 C11 C12 C54 8(4) . . . . ?
C11 S1 C14 C13 0(2) . . . . ?
C11 S1 C14 C15 -178(3) . . . . ?
C11 C12 C13 S2 177(2) . . . . ?
C11 C12 C13 C14 -2(3) . . . . ?
C11 C12 C54 C55 -163(4) . . . . ?
C12 C13 C14 S1 1(3) . . . . ?
C12 C13 C14 C15 180(2) . . . . ?
C12 C54 C55 C56 -177(4) . . . . ?
C13 S2 C16 C15 -3(2) . . . . ?
C13 S2 C16 C17 -177(3) . . . . ?
C13 C12 C54 C55 26(7) . . . . ?
C13 C14 C15 N3 -179(3) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C14 S1 C11 C10 -179(2) . . . . ?
C14 S1 C11 C12 -1(2) . . . . ?
C14 C15 C16 S2 4(3) . . . . ?
C14 C15 C16 C17 179(2) . . . . ?
C15 N3 C18 C17 0.0(18) . . . . ?
C15 N3 C18 C19 179.7(15) . . . . ?
C15 N3 C65 C66 -88(3) . . . . ?
C15 C16 C17 C22 -178.8(15) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C16 S2 C13 C12 -178(3) . . . . ?
C16 S2 C13 C14 1(2) . . . . ?
C16 C17 C18 N3 -2.0(17) . . . . ?
C16 C17 C18 C19 178.2(17) . . . . ?
C22 N6 C30 C31 -176.6(15) . . . . ?
C22 N6 C30 C29 3(3) . . . . ?
C22 C17 C18 N3 179.8(15) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C17 C22 C21 N5 178.1(19) . . . . ?
C17 C22 C21 C20 0.0 . . . . ?
C17 C18 C19 N4 179.0(19) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 N3 C15 C14 179(3) . . . . ?
C18 N3 C15 C16 2(3) . . . . ?
C18 N3 C65 C66 83(4) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C23 176.5(17) . . . . ?
C19 N4 C24 C23 0(3) . . . . ?
C19 N4 C24 C25 -178(3) . . . . ?
C19 N4 C77 C78 73(3) . . . . ?
C19 C20 C21 N5 -178.2(18) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C23 S3 -178(2) . . . . ?
C19 C20 C23 C24 3(2) . . . . ?
C20 C23 C24 N4 -1(3) . . . . ?
C20 C23 C24 C25 177.1(19) . . . . ?
C21 N5 C29 C30 3(3) . . . . ?
C21 N5 C29 C34 179.6(16) . . . . ?
C21 C22 C17 C16 -178(2) . . . . ?
C21 C22 C17 C18 0.0 . . . . ?
C21 C20 C23 S3 -2(4) . . . . ?
C21 C20 C23 C24 178.7(15) . . . . ?
C23 S3 C26 C25 1(2) . . . . ?
C23 S3 C26 C27 -178(3) . . . . ?
C23 C20 C21 N5 6(2) . . . . ?
C23 C20 C21 C22 -176(2) . . . . ?
C23 C24 C25 S4 178(2) . . . . ?
C23 C24 C25 C26 3(3) . . . . ?
C24 N4 C19 C18 -177.4(15) . . . . ?
C24 N4 C19 C20 1.7(18) . . . . ?
C24 N4 C77 C78 -94(3) . . . . ?
C24 C25 C26 S3 -3(3) . . . . ?
C24 C25 C26 C27 177(2) . . . . ?
C25 S4 C28 C27 -1(2) . . . . ?
C25 S4 C28 C38 -179(2) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
C25 C26 C27 C89 -179(4) . . . . ?
C26 S3 C23 C20 -179(3) . . . . ?
C26 S3 C23 C24 1(2) . . . . ?
C26 C27 C28 S4 1(3) . . . . ?
C26 C27 C28 C38 180(2) . . . . ?
C26 C27 C89 C90 -37(7) . . . . ?
C27 C28 C38 C39 179(3) . . . . ?
C27 C89 C90 C91 180(4) . . . . ?
C28 S4 C25 C24 -175(3) . . . . ?
C28 S4 C25 C26 0(2) . . . . ?
C28 C27 C89 C90 146(4) . . . . ?
C28 C38 C39 C40 -179(3) . . . . ?
C28 C38 C39 C47 -2(6) . . . . ?
C32 C31 C30 N6 180(2) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C35 O3 166(3) . . . . ?
C31 C32 C35 O4 -13(5) . . . . ?
C31 C30 C29 N5 177(2) . . . . ?
C31 C30 C29 C34 0.0 . . . . ?
C30 N6 C22 C17 -178.1(15) . . . . ?
C30 N6 C22 C21 -3(3) . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C29 N5 C21 C22 -3(3) . . . . ?
C29 N5 C21 C20 175.1(15) . . . . ?
C29 C34 C33 C32 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C33 C32 C35 O3 -13(5) . . . . ?
C33 C32 C35 O4 168(3) . . . . ?
C35 O4 C36 C37 136(4) . . . . ?
C35 C32 C31 C30 -179(3) . . . . ?
C35 C32 C33 C34 179(3) . . . . ?
C36 O4 C35 O3 -5(9) . . . . ?
C36 O4 C35 C32 174(3) . . . . ?
C38 C39 C40 C41 176(3) . . . . ?
C38 C39 C40 C51 -6(6) . . . . ?
C38 C39 C47 O2 3(6) . . . . ?
C38 C39 C47 C46 -177(3) . . . . ?
C39 C40 C41 C46 2(3) . . . . ?
C39 C40 C41 C42 179.1(18) . . . . ?
C39 C40 C51 C52 -180(3) . . . . ?
C39 C40 C51 C53 5(6) . . . . ?
C40 C39 C47 O2 -180(3) . . . . ?
C40 C39 C47 C46 1(3) . . . . ?
C40 C41 C46 C45 177(2) . . . . ?
C40 C41 C46 C47 -2(2) . . . . ?
C40 C41 C42 C43 -176(3) . . . . ?
C40 C51 C52 N8 -36(24) . . . . ?
C41 C40 C51 C52 -1(6) . . . . ?
C41 C40 C51 C53 -176(3) . . . . ?
C41 C46 C45 C44 0.0 . . . . ?
C41 C46 C47 O2 -179(2) . . . . ?
C41 C46 C47 C39 1(3) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C46 C45 C44 F3 178(2) . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C46 C47 O2 2(4) . . . . ?
C45 C46 C47 C39 -178(2) . . . . ?
C45 C44 C43 F4 177(2) . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C44 C43 C42 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C42 C41 C46 C47 -179(2) . . . . ?
C47 C39 C40 C41 -2(4) . . . . ?
C47 C39 C40 C51 177(4) . . . . ?
C47 C46 C45 C44 179(3) . . . . ?
C48 C8 C9 C1 -175(2) . . . . ?
C48 C8 C9 C10 7(5) . . . . ?
C51 C40 C41 C46 -176(3) . . . . ?
C51 C40 C41 C42 0(5) . . . . ?
C53 C51 C52 N8 140(21) . . . . ?
C54 C12 C13 S2 -11(5) . . . . ?
C54 C12 C13 C14 169(3) . . . . ?
C54 C55 C56 C57 -112(6) . . . . ?
C55 C56 C57 C58 -164(5) . . . . ?
C56 C57 C58 C59 120(7) . . . . ?
C57 C58 C59 C60 163(5) . . . . ?
C58 C59 C60 C61 -127(7) . . . . ?
C59 C60 C61 C62 -152(6) . . . . ?
C60 C61 C62 C63 144(6) . . . . ?
C61 C62 C63 C64 92(10) . . . . ?
C65 N3 C15 C14 -8(4) . . . . ?
C65 N3 C15 C16 175(2) . . . . ?
C65 N3 C18 C17 -173(2) . . . . ?
C65 N3 C18 C19 7(3) . . . . ?
C65 C66 C67 C68 -74(4) . . . . ?
C65 C66 C73 C74 -178(3) . . . . ?
C66 C67 C68 C69 -176(3) . . . . ?
C66 C73 C74 C75 169(3) . . . . ?
C67 C66 C73 C74 54(5) . . . . ?
C67 C68 C69 C70 174(3) . . . . ?
C68 C69 C70 C71 172(4) . . . . ?
C69 C70 C71 C72 175(4) . . . . ?
C73 C66 C67 C68 61(5) . . . . ?
C73 C74 C75 C76 161(3) . . . . ?
C77 N4 C19 C18 14(4) . . . . ?
C77 N4 C19 C20 -167(3) . . . . ?
C77 N4 C24 C23 170(3) . . . . ?
C77 N4 C24 C25 -8(5) . . . . ?
C77 C78 C79 C80 -64(4) . . . . ?
C77 C78 C83 C84 -176(3) . . . . ?
C78 C79 C80 C81 172(3) . . . . ?
C78 C83 C84 C85 169(3) . . . . ?
C79 C78 C83 C84 59(4) . . . . ?
C79 C80 C81 C82 104(4) . . . . ?
C83 C78 C79 C80 65(4) . . . . ?
C83 C84 C85 C86 -180(3) . . . . ?
C84 C85 C86 C87 73(4) . . . . ?
C85 C86 C87 C88 171(3) . . . . ?
C89 C27 C28 S4 179(3) . . . . ?
C89 C27 C28 C38 -2(5) . . . . ?
C89 C90 C91 C92 -128(7) . . . . ?
C90 C91 C92 C93 13(11) . . . . ?
C91 C92 C93 C94 169(7) . . . . ?
C92 C93 C94 C95 155(6) . . . . ?
C93 C94 C95 C96 -162(11) . . . . ?
C94 C95 C96 C97 3(16) . . . . ?
C95 C96 C97 C98 178(7) . . . . ?
C96 C97 C98 C99 176(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_che-3f              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This alarm is due to the crystal diffracting weakly at high angle.
;
_vrf_PLAT084_che-3f              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.48 Report
RESPONSE: This alarm is due to the crystal diffracting weakly at high angle.
;
_vrf_PLAT088_che-3f              
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.95 Note  
RESPONSE: The alarm of poor data / parameter ratio is due to the
crystal which diffracted quite weakly at high angle
;
# 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_che-6f
_database_code_depnum_ccdc_archive 'CCDC 2502136'
loop_
_audit_author_name
_audit_author_address
'Jie Wang'
;Nankai university
China
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2026-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H106 F10 N8 O4 S4, 1[CHCl3]'
_chemical_formula_sum            'C101 H107 Cl3 F10 N8 O4 S4'
_chemical_formula_weight         1921.53
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.8673(9)
_cell_length_b                   16.3829(12)
_cell_length_c                   23.2488(16)
_cell_angle_alpha                99.692(4)
_cell_angle_beta                 98.243(3)
_cell_angle_gamma                94.310(4)
_cell_volume                     4756.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7730
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      47.16
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    2.327
_exptl_absorpt_correction_T_max  0.2910
_exptl_absorpt_correction_T_min  0.1461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1314 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.5021.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23262
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        44.490
_diffrn_reflns_theta_max         44.490
_diffrn_reflns_theta_min         1.952
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_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           1.0
_diffrn_source_power             0.05
_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                4964
_reflns_number_total             7487
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         7487
_refine_ls_number_restraints     1297
_refine_ls_R_factor_all          0.2113
_refine_ls_R_factor_gt           0.1742
_refine_ls_restrained_S_all      1.225
_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)+(0.1000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3995
_refine_ls_wR_factor_ref         0.4216
_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
 C55-C15 = C56-C55 = C57-C56 = C58-C57 = C59-C58 = C59-C60 = C61-C60 = C61-C62
 = C63-C62 = C63-C64 = C65-C64
 1.5 with sigma of 0.01
 C68-C67 = C69-C68 = C70-C69 = C71-C70 = C72-C67 = C73-C72 = C74-C73 = C74-C75
 = C76-C75 = C77-C76 = C80-C79 = C81-C80 = C82-C81 = C82-C83 = C79-C84 = C85-
 C84 = C86-C85 = C87-C86 = C88-C87 = C89-C88
 1.5 with sigma of 0.01
 C100-C99 = C98-C99 = C97-C98 = C97-C96 = C96-C95 = C95-C94 = C93-C94 = C93-
 C92 = C92-C91 = C91-C90
 1.5 with sigma of 0.01
 C75-C76
 1.5 with sigma of 0.01
 C54-C52
 1.5 with sigma of 0.01
 O4-C52 = O4-C51
 1.3 with sigma of 0.01
 O3-C51
 1.25 with sigma of 0.01
 C54-C52 = C52-C53
 1.5 with sigma of 0.01
 F10-C54
 1.35 with sigma of 0.02
 F9-C54 = F8-C54
 1.35 with sigma of 0.02
 F6-C53 = F5-C53 = F7-C53
 1.35 with sigma of 0.02
 F8-F10
 2.3 with sigma of 0.02
 F9-F10
 2.3 with sigma of 0.02
 F9-F8
 2.3 with sigma of 0.02
 N4-C43 = N4-C45 = N5-C46 = N5-C44
 1.35 with sigma of 0.02
 C8-C12
 1.5 with sigma of 0.01
 C77-C75
 2.4 with sigma of 0.04
 C100-C98
 2.5 with sigma of 0.04
 C99-C97
 2.5 with sigma of 0.04
 C98-C96
 2.5 with sigma of 0.04
 C89-C87
 2.4 with sigma of 0.04
 C77-C76 \\sim C76-C75 \\sim C75-C74
 with sigma of 0.02
 C58-C57 \\sim C59-C58 \\sim C57-C56
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C69 \\sim C72 \\sim C73 \\sim C70 \\sim C74 \\sim C71 \\sim C75 \\sim C76 \\sim
C77: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C77 \\sim C76 \\sim C75 \\sim C74 \\sim C73 \\sim C72 \\sim C67 \\sim C66 \\sim
C68 \\sim C69 \\sim C70 \\sim C71: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C94 \\sim C96 \\sim C100 \\sim C98 \\sim C97 \\sim C95 \\sim C99: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C7 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim C12 \\sim C8
\\sim C9 \\sim F2 \\sim C10: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
C85 \\sim C80 \\sim C86 \\sim C87 \\sim C81 \\sim C83 \\sim C82 \\sim C88 \\sim
C89: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C56 \\sim C57 \\sim C60 \\sim C62 \\sim C61 \\sim C58 \\sim C64 \\sim C59 \\sim
C63 \\sim C65: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim O4 \\sim O3 \\sim
C51 \\sim F10 \\sim F7 \\sim F6 \\sim F9 \\sim F5 \\sim F8 \\sim C52 \\sim C54
\\sim C53: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
C37 \\sim C38 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3A
N4 \\sim N5 \\sim C46 \\sim C45 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim
C51 \\sim O3 \\sim O4 \\sim F5 \\sim C52 \\sim F7 \\sim F6 \\sim C53 \\sim F10
\\sim F9 \\sim F8 \\sim C54 \\sim C43 \\sim C20 \\sim C44 \\sim C23 \\sim C22
\\sim C21 \\sim C19 \\sim C18 \\sim N3 \\sim C17 \\sim C16 \\sim S2 \\sim C15
\\sim C14 \\sim S1 \\sim C24 \\sim C25 \\sim N6 \\sim C26 \\sim C27 \\sim S3
\\sim C28 \\sim C29 \\sim S4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim
C100 \\sim C91 \\sim C90: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(N4) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C91) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C93) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Riding coordinates:
 C66(H66A,H66B), C94(H94A,H94B), C83(H83A,H83B,H83C), C100(H10A,H10B,H10C),
 C98(H98A,H98B), C77(H77A,H77B,H77C)
4.b Ternary CH refined with riding coordinates:
 C79(H79), C67(H67), C52(H52)
4.c Secondary CH2 refined with riding coordinates:
 C90(H90A,H90B), C78(H78A,H78B), C55(H55A,H55B), C84(H84A,H84B), C68(H68A,
 H68B), C85(H85A,H85B), C69(H69A,H69B), C72(H72A,H72B), C56(H56A,H56B),
 C91(H91A,H91B), C80(H80A,H80B), C57(H57A,H57B), C92(H92A,H92B), C73(H73A,H73B),
  C86(H86A,H86B), C70(H70A,H70B), C60(H60A,H60B), C87(H87A,H87B), C62(H62A,
 H62B), C61(H61A,H61B), C81(H81A,H81B), C58(H58A,H58B), C64(H64A,H64B),
 C59(H59A,H59B), C63(H63A,H63B), C93(H93A,H93B), C74(H74A,H74B), C82(H82A,H82B),
  C96(H96A,H96B), C97(H97A,H97B), C95(H95A,H95B), C99(H99A,H99B), C88(H88A,
 H88B), C75(H75A,H75B), C76(H76A,H76B)
4.d Aromatic/amide H refined with riding coordinates:
 C50(H50), C48(H48), C47(H47), C30(H30), C37(H37), C34(H34), C13(H13), C3(H3),
 C6(H6)
4.e Fitted hexagon refined as free rotating group:
 C46(C45,C50,C49,C48,C47), C37(C36,C35,C34,C33,C38), C2(C3,C4,C5,C6,C7)
4.f Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C65(H65A,H65B,H65C), C89(H89A,H89B,H89C)
;
_atom_sites_solution_hydrogens   mixed
_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
S3 S 0.8720(3) 0.3462(3) 0.92984(17) 0.0909(14) Uani 1 1 d . U . . .
S4 S 1.1368(3) 0.5108(3) 0.92516(16) 0.0888(14) Uani 1 1 d . U . . .
S2 S 0.4150(3) 0.4279(3) 0.65329(17) 0.1000(16) Uani 1 1 d . U . . .
S1 S 0.5724(3) 0.6120(3) 0.58133(18) 0.1057(16) Uani 1 1 d . U . . .
N5 N 0.6410(10) 0.2924(9) 0.8504(6) 0.106(4) Uani 1 1 d D U . . .
N3 N 0.6987(10) 0.5329(10) 0.7111(5) 0.091(3) Uani 1 1 d . U . . .
O2 O 1.3251(8) 0.6017(8) 0.9563(5) 0.109(4) Uani 1 1 d . . . . .
N4 N 0.4850(10) 0.3185(9) 0.7588(6) 0.112(4) Uani 1 1 d D U . . .
N6 N 0.8858(10) 0.4967(9) 0.8194(5) 0.084(3) Uani 1 1 d . U . . .
F4 F 1.7739(8) 0.7123(9) 1.1221(5) 0.163(5) Uani 1 1 d . . . . .
C23 C 0.7538(11) 0.4042(11) 0.8302(6) 0.083(3) Uani 1 1 d . U . . .
F3 F 1.6867(9) 0.7912(9) 1.0375(7) 0.181(6) Uani 1 1 d . . . . .
C44 C 0.6585(12) 0.3533(11) 0.8193(7) 0.092(3) Uani 1 1 d D U . . .
C18 C 0.5989(13) 0.5167(12) 0.6770(7) 0.093(3) Uani 1 1 d . U . . .
C22 C 0.7810(12) 0.4646(11) 0.7972(6) 0.084(3) Uani 1 1 d . U . . .
C20 C 0.6056(12) 0.4322(12) 0.7415(6) 0.089(3) Uani 1 1 d . U . . .
C24 C 0.8413(12) 0.3995(11) 0.8720(6) 0.084(3) Uani 1 1 d . U . . .
O1 O 0.6205(11) 0.7151(9) 0.5082(6) 0.131(5) Uani 1 1 d . . . . .
C29 C 1.1641(12) 0.4580(11) 0.9849(6) 0.087(4) Uani 1 1 d . U . . .
C27 C 0.9959(11) 0.4023(11) 0.9453(6) 0.087(3) Uani 1 1 d . U . . .
C46 C 0.5479(9) 0.2431(10) 0.8340(7) 0.151(4) Uani 1 1 d DG U . . .
C45 C 0.4705(14) 0.2567(9) 0.7894(7) 0.152(4) Uani 1 1 d DG U . . .
C50 C 0.3753(11) 0.2063(11) 0.7757(6) 0.170(4) Uani 1 1 d G U . . .
H50 H 0.322388 0.215568 0.745172 0.204 Uiso 1 1 calc R U . . .
C49 C 0.3575(10) 0.1423(10) 0.8065(8) 0.179(4) Uani 1 1 d G U . . .
C48 C 0.4348(14) 0.1287(9) 0.8512(7) 0.177(4) Uani 1 1 d G U . . .
H48 H 0.422647 0.084949 0.872276 0.212 Uiso 1 1 calc R U . . .
C47 C 0.5300(11) 0.1791(11) 0.8649(6) 0.161(4) Uani 1 1 d G U . . .
H47 H 0.582921 0.169842 0.895423 0.193 Uiso 1 1 calc R U . . .
C25 C 0.9185(12) 0.4564(11) 0.8660(6) 0.084(3) Uani 1 1 d . U . . .
C31 C 1.3551(14) 0.5207(14) 1.0327(7) 0.089(6) Uani 1 1 d . . . . .
C21 C 0.7019(12) 0.4782(11) 0.7516(6) 0.085(3) Uani 1 1 d . U . . .
C26 C 1.0123(11) 0.4570(11) 0.9081(6) 0.084(3) Uani 1 1 d . U . . .
C43 C 0.5783(12) 0.3657(11) 0.7709(7) 0.094(3) Uani 1 1 d D U . . .
C19 C 0.5409(12) 0.4559(12) 0.6941(6) 0.091(3) Uani 1 1 d . U . . .
C28 C 1.0811(12) 0.4035(11) 0.9896(6) 0.087(4) Uani 1 1 d . U . . .
N7 N 1.332(2) 0.3450(18) 1.1250(12) 0.150(9) Uani 1 1 d . . . . .
F2 F 0.6820(13) 0.9341(9) 0.3694(6) 0.178(4) Uani 1 1 d . U . . .
C30 C 1.2647(15) 0.4710(12) 1.0262(6) 0.090(6) Uani 1 1 d . . . . .
H30 H 1.265816 0.436086 1.054925 0.108 Uiso 1 1 calc R U . . .
C16 C 0.4436(12) 0.5005(12) 0.6092(6) 0.097(3) Uani 1 1 d . U . . .
C37 C 1.6239(10) 0.6182(9) 1.1047(4) 0.122(4) Uani 1 1 d G U . . .
H37 H 1.654182 0.591939 1.135635 0.146 Uiso 1 1 calc R U . . .
C36 C 1.6786(7) 0.6872(9) 1.0913(5) 0.123(4) Uani 1 1 d G U . . .
C35 C 1.6343(10) 0.7256(8) 1.0461(6) 0.124(4) Uani 1 1 d G U . . .
C34 C 1.5353(10) 0.6950(9) 1.0142(4) 0.122(4) Uani 1 1 d G U . . .
H34 H 1.504998 0.721209 0.983287 0.146 Uiso 1 1 calc R U . . .
C33 C 1.4806(7) 0.6260(9) 1.0276(5) 0.120(4) Uani 1 1 d G U . . .
C38 C 1.5249(10) 0.5876(8) 1.0729(6) 0.119(4) Uani 1 1 d G U . . .
C10 C 0.218(2) 0.607(2) 0.3918(10) 0.134(5) Uani 1 1 d . U . . .
C17 C 0.5453(12) 0.5436(12) 0.6242(7) 0.099(3) Uani 1 1 d . U . . .
C90 C 1.0753(16) 0.3473(11) 1.0361(8) 0.121(5) Uani 1 1 d D U . . .
H90A H 1.124050 0.373425 1.072554 0.146 Uiso 1 1 calc R U . . .
H90B H 1.002912 0.344416 1.045948 0.146 Uiso 1 1 calc R U . . .
C40 C 1.4592(17) 0.4645(19) 1.1187(8) 0.111(8) Uani 1 1 d . . . . .
C39 C 1.4487(12) 0.5190(14) 1.0791(8) 0.101(6) Uani 1 1 d . . . . .
C9 C 0.275(2) 0.6701(17) 0.3789(9) 0.136(4) Uani 1 1 d . U . . .
F1 F 0.4957(15) 0.9199(9) 0.3016(6) 0.216(8) Uani 1 1 d . . . . .
C32 C 1.3786(13) 0.5854(14) 0.9981(10) 0.097(6) Uani 1 1 d . . . . .
C14 C 0.4467(14) 0.5823(13) 0.5384(7) 0.104(4) Uani 1 1 d . U . . .
C15 C 0.3859(11) 0.5231(12) 0.5603(7) 0.103(4) Uani 1 1 d D U . . .
C78 C 0.9586(13) 0.5459(13) 0.7950(7) 0.109(6) Uani 1 1 d . . . . .
H78A H 1.019283 0.568540 0.826375 0.131 Uiso 1 1 calc R U . . .
H78B H 0.923657 0.593721 0.783317 0.131 Uiso 1 1 calc R U . . .
C55 C 0.2747(12) 0.4916(13) 0.5325(8) 0.118(6) Uani 1 1 d D U . . .
H55A H 0.233184 0.540245 0.534513 0.142 Uiso 1 1 calc R U . . .
H55B H 0.275568 0.470406 0.490134 0.142 Uiso 1 1 calc R U . . .
N8 N 1.6292(13) 0.4797(13) 1.1959(7) 0.152(8) Uani 1 1 d . . . . .
C12 C 0.444(2) 0.6742(16) 0.4579(8) 0.139(4) Uani 1 1 d D U . . .
C42 C 1.5567(15) 0.4751(14) 1.1619(8) 0.121(8) Uani 1 1 d . . . . .
C66 C 0.7741(15) 0.6006(14) 0.7035(8) 0.119(5) Uani 1 1 d . U . . .
H66A H 0.741925 0.614723 0.665631 0.143 Uiso 1 1 d R U . . .
H66B H 0.839908 0.575470 0.696772 0.143 Uiso 1 1 d R U . . .
C84 C 1.0572(15) 0.4283(13) 0.7572(7) 0.127(8) Uani 1 1 d D . . . .
H84A H 1.122907 0.448970 0.785321 0.153 Uiso 1 1 calc R U . . .
H84B H 1.011963 0.393201 0.776467 0.153 Uiso 1 1 calc R U . . .
C13 C 0.4052(13) 0.6164(14) 0.4869(7) 0.117(7) Uani 1 1 d . . . . .
H13 H 0.335599 0.593013 0.469780 0.140 Uiso 1 1 calc R U . . .
C79 C 1.0005(14) 0.5007(13) 0.7420(8) 0.123(7) Uani 1 1 d D . . . .
H79 H 0.935588 0.474215 0.714270 0.148 Uiso 1 1 calc R U . . .
C8 C 0.380(2) 0.7008(15) 0.4056(8) 0.140(4) Uani 1 1 d D U . . .
C67 C 0.7709(14) 0.6838(15) 0.7436(10) 0.142(5) Uani 1 1 d D U . . .
H67 H 0.794640 0.675389 0.784875 0.171 Uiso 1 1 calc R U . . .
C2 C 0.5449(14) 0.7728(9) 0.4260(5) 0.145(4) Uani 1 1 d G U . . .
C3 C 0.6250(11) 0.8308(10) 0.4196(6) 0.147(4) Uani 1 1 d G U . . .
H3 H 0.691726 0.836251 0.444142 0.177 Uiso 1 1 calc R U . . .
C4 C 0.6074(13) 0.8809(9) 0.3772(7) 0.148(4) Uani 1 1 d G U . . .
C5 C 0.5097(15) 0.8730(9) 0.3413(5) 0.146(4) Uani 1 1 d G U . . .
C6 C 0.4297(11) 0.8150(10) 0.3477(5) 0.147(4) Uani 1 1 d G U . . .
H6 H 0.362904 0.809545 0.323130 0.176 Uiso 1 1 calc R U . . .
C7 C 0.4473(12) 0.7649(9) 0.3901(7) 0.143(4) Uani 1 1 d G U . . .
C68 C 0.6629(14) 0.7140(13) 0.7429(9) 0.146(5) Uani 1 1 d D U . . .
H68A H 0.633484 0.717230 0.701698 0.176 Uiso 1 1 calc R U . . .
H68B H 0.616193 0.672255 0.755942 0.176 Uiso 1 1 calc R U . . .
C1 C 0.554(2) 0.7252(16) 0.4718(10) 0.141(4) Uani 1 1 d . U . . .
C85 C 1.083(2) 0.3773(18) 0.7022(10) 0.247(8) Uani 1 1 d D U . . .
H85A H 1.019139 0.365692 0.671932 0.296 Uiso 1 1 calc R U . . .
H85B H 1.136811 0.410710 0.686731 0.296 Uiso 1 1 calc R U . . .
N1 N 0.1879(17) 0.7184(13) 0.2882(8) 0.178(10) Uani 1 1 d . . . . .
C69 C 0.6607(16) 0.7974(13) 0.7813(10) 0.164(6) Uani 1 1 d D U . . .
H69A H 0.685079 0.794247 0.823167 0.196 Uiso 1 1 calc R U . . .
H69B H 0.708887 0.839648 0.769773 0.196 Uiso 1 1 calc R U . . .
C72 C 0.8544(19) 0.7440(16) 0.7301(11) 0.185(5) Uani 1 1 d D U . . .
H72A H 0.868293 0.792496 0.762854 0.221 Uiso 1 1 calc R U . . .
H72B H 0.920316 0.716588 0.729549 0.221 Uiso 1 1 calc R U . . .
C56 C 0.2151(14) 0.4259(16) 0.5556(12) 0.241(8) Uani 1 1 d D U . . .
H56A H 0.222762 0.441486 0.599099 0.289 Uiso 1 1 calc R U . . .
H56B H 0.246503 0.372840 0.546331 0.289 Uiso 1 1 calc R U . . .
C11 C 0.230(2) 0.6995(17) 0.3280(10) 0.160(11) Uani 1 1 d . . . . .
C91 C 1.1023(18) 0.2604(11) 1.0175(9) 0.148(5) Uani 1 1 d D U . . .
H91A H 1.176739 0.262947 1.010961 0.177 Uiso 1 1 calc R U . . .
H91B H 1.057682 0.235838 0.979224 0.177 Uiso 1 1 calc R U . . .
C80 C 1.057(2) 0.5536(19) 0.7066(13) 0.249(8) Uani 1 1 d D U . . .
H80A H 1.069632 0.518265 0.669863 0.299 Uiso 1 1 calc R U . . .
H80B H 1.011288 0.596353 0.695262 0.299 Uiso 1 1 calc R U . . .
C57 C 0.1000(15) 0.4128(19) 0.5303(14) 0.247(8) Uani 1 1 d D U . . .
H57A H 0.058499 0.401676 0.561312 0.296 Uiso 1 1 calc R U . . .
H57B H 0.078024 0.464001 0.516824 0.296 Uiso 1 1 calc R U . . .
C92 C 1.088(2) 0.2036(14) 1.0609(10) 0.173(6) Uani 1 1 d D U . . .
H92A H 1.011839 0.194092 1.063143 0.208 Uiso 1 1 calc R U . . .
H92B H 1.124610 0.231204 1.100545 0.208 Uiso 1 1 calc R U . . .
C73 C 0.830(2) 0.7757(19) 0.6730(11) 0.208(6) Uani 1 1 d D U . . .
H73A H 0.823584 0.727864 0.640001 0.249 Uiso 1 1 calc R U . . .
H73B H 0.760633 0.797948 0.671716 0.249 Uiso 1 1 calc R U . . .
O4 O 0.2639(18) 0.0248(16) 0.8074(11) 0.242(4) Uani 1 1 d D U . . .
C86 C 1.125(3) 0.2965(18) 0.7106(12) 0.255(8) Uani 1 1 d D U . . .
H86A H 1.070955 0.263219 0.725786 0.306 Uiso 1 1 calc R U . . .
H86B H 1.188389 0.308391 0.741266 0.306 Uiso 1 1 calc R U . . .
C70 C 0.5508(16) 0.8221(15) 0.7743(12) 0.180(7) Uani 1 1 d D U . . .
H70A H 0.523920 0.815187 0.731471 0.216 Uiso 1 1 calc R U . . .
H70B H 0.506101 0.782650 0.790565 0.216 Uiso 1 1 calc R U . . .
O3 O 0.1859(16) 0.1060(14) 0.7489(10) 0.227(5) Uani 1 1 d D U . . .
C60 C -0.104(2) 0.259(2) 0.4804(14) 0.258(8) Uani 1 1 d D U . . .
H60A H -0.114262 0.277840 0.521804 0.310 Uiso 1 1 calc R U . . .
H60B H -0.063117 0.210314 0.479513 0.310 Uiso 1 1 calc R U . . .
C87 C 1.153(2) 0.244(2) 0.6561(12) 0.259(8) Uani 1 1 d D U . . .
H87A H 1.183615 0.280220 0.631378 0.311 Uiso 1 1 calc R U . . .
H87B H 1.205646 0.206309 0.667561 0.311 Uiso 1 1 calc R U . . .
C62 C -0.274(2) 0.167(2) 0.4647(14) 0.264(8) Uani 1 1 d D U . . .
H62A H -0.240012 0.114394 0.460046 0.317 Uiso 1 1 calc R U . . .
H62B H -0.278148 0.185064 0.507002 0.317 Uiso 1 1 calc R U . . .
C61 C -0.211(2) 0.233(2) 0.4427(14) 0.262(8) Uani 1 1 d D U . . .
H61A H -0.250696 0.282017 0.442080 0.314 Uiso 1 1 calc R U . . .
H61B H -0.200615 0.211305 0.401641 0.314 Uiso 1 1 calc R U . . .
C81 C 1.160(2) 0.596(2) 0.7412(13) 0.257(8) Uani 1 1 d D U . . .
H81A H 1.206553 0.554675 0.754445 0.309 Uiso 1 1 calc R U . . .
H81B H 1.149477 0.636501 0.775820 0.309 Uiso 1 1 calc R U . . .
C58 C 0.0779(17) 0.342(2) 0.4799(14) 0.254(7) Uani 1 1 d D U . . .
H58A H 0.105504 0.291565 0.491798 0.304 Uiso 1 1 calc R U . . .
H58B H 0.112130 0.355255 0.446568 0.304 Uiso 1 1 calc R U . . .
C51 C 0.262(2) 0.0947(18) 0.7864(13) 0.210(4) Uani 1 1 d D U . . .
C64 C -0.452(2) 0.093(2) 0.4491(15) 0.270(8) Uani 1 1 d D U . . .
H64A H -0.416550 0.041546 0.447627 0.324 Uiso 1 1 calc R U . . .
H64B H -0.454255 0.114919 0.491207 0.324 Uiso 1 1 calc R U . . .
C59 C -0.0400(17) 0.328(2) 0.4618(15) 0.256(8) Uani 1 1 d D U . . .
H59A H -0.068770 0.380530 0.476104 0.307 Uiso 1 1 calc R U . . .
H59B H -0.054155 0.318633 0.418052 0.307 Uiso 1 1 calc R U . . .
C63 C -0.381(2) 0.155(2) 0.4282(14) 0.268(8) Uani 1 1 d D U . . .
H63A H -0.375662 0.135337 0.386181 0.322 Uiso 1 1 calc R U . . .
H63B H -0.411838 0.209146 0.431133 0.322 Uiso 1 1 calc R U . . .
C94 C 1.131(3) 0.0529(18) 1.0807(15) 0.242(7) Uani 1 1 d D U . . .
H94A H 1.058992 0.026914 1.062796 0.290 Uiso 1 1 d R U . . .
H94B H 1.126021 0.080857 1.121329 0.290 Uiso 1 1 d R U . . .
C93 C 1.130(2) 0.1207(15) 1.0446(13) 0.211(7) Uani 1 1 d D U . . .
H93A H 1.090633 0.095403 1.005035 0.254 Uiso 1 1 calc R U . . .
H93B H 1.203888 0.133472 1.039296 0.254 Uiso 1 1 calc R U . . .
C83 C 1.320(2) 0.653(2) 0.7019(15) 0.278(10) Uani 1 1 d D U . . .
H83A H 1.356537 0.602674 0.693918 0.416 Uiso 1 1 d R U . . .
H83B H 1.342568 0.680168 0.743212 0.416 Uiso 1 1 d R U . . .
H83C H 1.338394 0.691176 0.675844 0.416 Uiso 1 1 d R U . . .
N2 N 0.1654(14) 0.5522(15) 0.4025(6) 0.150(9) Uani 1 1 d . . . . .
C74 C 0.909(2) 0.8419(19) 0.6623(12) 0.219(6) Uani 1 1 d D U . . .
H74A H 0.979107 0.821652 0.660995 0.263 Uiso 1 1 calc R U . . .
H74B H 0.915453 0.892581 0.693145 0.263 Uiso 1 1 calc R U . . .
C71 C 0.536(2) 0.9083(15) 0.8025(13) 0.218(8) Uani 1 1 d D U . . .
H71A H 0.579382 0.948437 0.786743 0.326 Uiso 1 1 calc R U . . .
H71B H 0.558056 0.915317 0.845365 0.326 Uiso 1 1 calc R U . . .
H71C H 0.461737 0.917730 0.794030 0.326 Uiso 1 1 calc R U . . .
C82 C 1.203(2) 0.638(2) 0.6953(15) 0.261(8) Uani 1 1 d D U . . .
H82A H 1.176813 0.602954 0.655926 0.313 Uiso 1 1 calc R U . . .
H82B H 1.173314 0.691686 0.695862 0.313 Uiso 1 1 calc R U . . .
C65 C -0.564(2) 0.069(2) 0.4192(16) 0.280(10) Uani 1 1 d D U . . .
H65A H -0.605978 0.115199 0.428800 0.420 Uiso 1 1 calc R U . . .
H65B H -0.592337 0.019994 0.433028 0.420 Uiso 1 1 calc R U . . .
H65C H -0.565507 0.055880 0.376362 0.420 Uiso 1 1 calc R U . . .
C41 C 1.386(2) 0.398(2) 1.1222(11) 0.118(10) Uani 1 1 d . . . . .
C96 C 1.178(3) -0.102(2) 1.0977(15) 0.284(8) Uani 1 1 d D U . . .
H96A H 1.112344 -0.136555 1.077721 0.341 Uiso 1 1 calc R U . . .
H96B H 1.239169 -0.134850 1.095185 0.341 Uiso 1 1 calc R U . . .
C100 C 1.015(3) -0.188(3) 1.1756(19) 0.319(14) Uani 1 1 d D U . . .
H10A H 1.042502 -0.195155 1.138083 0.478 Uiso 1 1 d R U . . .
H10B H 0.949512 -0.161306 1.171426 0.478 Uiso 1 1 d R U . . .
H10C H 1.001015 -0.242651 1.186486 0.478 Uiso 1 1 d R U . . .
C98 C 1.188(3) -0.120(2) 1.2035(15) 0.301(9) Uani 1 1 d D U . . .
H98A H 1.213164 -0.081790 1.241526 0.361 Uiso 1 1 d R U . . .
H98B H 1.217631 -0.173597 1.206652 0.361 Uiso 1 1 d R U . . .
C97 C 1.171(3) -0.0636(19) 1.1595(16) 0.293(9) Uani 1 1 d D U . . .
H97A H 1.100729 -0.043453 1.160433 0.351 Uiso 1 1 calc R U . . .
H97B H 1.224394 -0.014493 1.171846 0.351 Uiso 1 1 calc R U . . .
C95 C 1.193(3) -0.0218(19) 1.0745(17) 0.269(8) Uani 1 1 d D U . . .
H95A H 1.190598 -0.039343 1.031443 0.322 Uiso 1 1 calc R U . . .
H95B H 1.267094 0.000721 1.090462 0.322 Uiso 1 1 calc R U . . .
C99 C 1.083(3) -0.127(2) 1.2244(15) 0.310(10) Uani 1 1 d D U . . .
H99A H 1.088832 -0.147501 1.262242 0.372 Uiso 1 1 calc R U . . .
H99B H 1.053779 -0.072227 1.229642 0.372 Uiso 1 1 calc R U . . .
C88 C 1.054(2) 0.194(2) 0.6220(14) 0.269(8) Uani 1 1 d D U . . .
H88A H 1.001096 0.232467 0.611001 0.323 Uiso 1 1 calc R U . . .
H88B H 1.023104 0.158685 0.647099 0.323 Uiso 1 1 calc R U . . .
C75 C 0.860(2) 0.858(2) 0.6029(12) 0.232(6) Uani 1 1 d D U . . .
H75A H 0.866502 0.812487 0.570165 0.278 Uiso 1 1 calc R U . . .
H75B H 0.785589 0.869803 0.601599 0.278 Uiso 1 1 calc R U . . .
C76 C 0.933(2) 0.935(2) 0.6041(14) 0.245(7) Uani 1 1 d D U . . .
H76A H 1.006226 0.919933 0.604004 0.293 Uiso 1 1 calc R U . . .
H76B H 0.931412 0.975699 0.640303 0.293 Uiso 1 1 calc R U . . .
C89 C 1.077(3) 0.141(2) 0.5670(14) 0.301(11) Uani 1 1 d D U . . .
H89A H 1.116369 0.095148 0.577935 0.451 Uiso 1 1 calc R U . . .
H89B H 1.119394 0.174423 0.546084 0.451 Uiso 1 1 calc R U . . .
H89C H 1.010665 0.117568 0.541224 0.451 Uiso 1 1 calc R U . . .
C77 C 0.897(3) 0.971(2) 0.5501(15) 0.284(10) Uani 1 1 d D U . . .
H77A H 0.859585 0.927312 0.517969 0.425 Uiso 1 1 d R U . . .
H77B H 0.848931 1.012786 0.560561 0.425 Uiso 1 1 d R U . . .
H77C H 0.958158 0.997028 0.537263 0.425 Uiso 1 1 d R U . . .
F10 F 0.2247(17) -0.0890(14) 0.7088(9) 0.301(6) Uani 1 1 d D U . . .
F7 F 0.1883(18) -0.0670(15) 0.8872(12) 0.294(5) Uani 1 1 d D U . . .
F6 F 0.041(2) -0.0920(15) 0.8364(11) 0.305(6) Uani 1 1 d D U . . .
F9 F 0.2880(16) -0.1352(14) 0.7940(10) 0.305(5) Uani 1 1 d D U . . .
F5 F 0.1104(18) 0.0289(16) 0.8688(11) 0.299(6) Uani 1 1 d D U . . .
F8 F 0.1193(15) -0.1776(15) 0.7466(10) 0.315(6) Uani 1 1 d D U . . .
C52 C 0.178(2) -0.0264(18) 0.7850(14) 0.265(4) Uani 1 1 d D U . . .
H52 H 0.126544 -0.002592 0.757288 0.317 Uiso 1 1 calc R U . . .
C54 C 0.200(2) -0.1129(17) 0.7600(12) 0.277(5) Uani 1 1 d D U . . .
C53 C 0.133(3) -0.046(2) 0.8379(14) 0.276(5) Uani 1 1 d D 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
S3 C24 1.737(16) . ?
S3 C27 1.738(17) . ?
S4 C29 1.763(17) . ?
S4 C26 1.729(16) . ?
S2 C19 1.743(16) . ?
S2 C16 1.747(19) . ?
S1 C17 1.669(19) . ?
S1 C14 1.761(17) . ?
N5 C44 1.350(15) . ?
N5 C46 1.361(13) . ?
N3 C18 1.392(19) . ?
N3 C21 1.40(2) . ?
N3 C66 1.47(2) . ?
O2 C32 1.19(2) . ?
N4 C45 1.349(14) . ?
N4 C43 1.345(15) . ?
N6 C22 1.401(19) . ?
N6 C25 1.394(19) . ?
N6 C78 1.43(2) . ?
F4 C36 1.326(12) . ?
C23 C44 1.40(2) . ?
C23 C22 1.40(2) . ?
C23 C24 1.395(19) . ?
F3 C35 1.285(17) . ?
C44 C43 1.47(2) . ?
C18 C19 1.35(2) . ?
C18 C17 1.47(2) . ?
C22 C21 1.42(2) . ?
C20 C21 1.37(2) . ?
C20 C43 1.43(2) . ?
C20 C19 1.41(2) . ?
C24 C25 1.35(2) . ?
O1 C1 1.16(2) . ?
C29 C28 1.37(2) . ?
C29 C30 1.48(2) . ?
C27 C26 1.37(2) . ?
C27 C28 1.389(19) . ?
C46 C45 1.3900 . ?
C46 C47 1.3900 . ?
C45 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C49 C48 1.3900 . ?
C49 C51 1.37(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 0.9500 . ?
C25 C26 1.44(2) . ?
C31 C30 1.34(2) . ?
C31 C39 1.50(2) . ?
C31 C32 1.47(3) . ?
C28 C90 1.54(2) . ?
N7 C41 1.08(3) . ?
F2 C4 1.300(18) . ?
C30 H30 0.9500 . ?
C16 C17 1.41(2) . ?
C16 C15 1.39(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C37 C38 1.3900 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 C38 1.3900 . ?
C33 C32 1.445(19) . ?
C38 C39 1.47(2) . ?
C10 C9 1.32(3) . ?
C10 N2 1.17(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.498(10) . ?
C40 C39 1.39(3) . ?
C40 C42 1.47(3) . ?
C40 C41 1.41(3) . ?
C9 C8 1.43(3) . ?
C9 C11 1.42(3) . ?
F1 C5 1.299(15) . ?
C14 C15 1.41(2) . ?
C14 C13 1.46(2) . ?
C15 C55 1.498(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.52(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.491(10) . ?
N8 C42 1.122(19) . ?
C12 C13 1.35(3) . ?
C12 C8 1.509(10) . ?
C12 C1 1.55(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.52(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C79 1.504(10) . ?
C84 C85 1.502(10) . ?
C13 H13 0.9500 . ?
C79 H79 1.0000 . ?
C79 C80 1.507(10) . ?
C8 C7 1.43(3) . ?
C67 H67 1.0000 . ?
C67 C68 1.508(10) . ?
C67 C72 1.506(10) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.42(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.506(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.495(10) . ?
N1 C11 1.11(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.495(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.504(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.498(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.504(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.502(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.481(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.507(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.503(10) . ?
O4 C51 1.319(10) . ?
O4 C52 1.324(10) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.513(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.491(10) . ?
O3 C51 1.265(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.510(10) . ?
C60 C59 1.501(11) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.504(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.501(11) . ?
C62 C63 1.498(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.509(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.505(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.499(11) . ?
C64 C65 1.496(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C93 1.502(10) . ?
C94 C95 1.510(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9799 . ?
C83 C82 1.494(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.508(9) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.485(11) . ?
C96 C95 1.509(11) . ?
C100 H10A 0.9801 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C99 1.502(11) . ?
C98 H98A 0.9899 . ?
C98 H98B 0.9899 . ?
C98 C97 1.496(11) . ?
C98 C99 1.506(11) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.507(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.500(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.506(9) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
F10 C54 1.383(19) . ?
F7 C53 1.367(19) . ?
F6 C53 1.341(19) . ?
F9 C54 1.389(19) . ?
F5 C53 1.39(2) . ?
F8 C54 1.393(19) . ?
C52 H52 1.0000 . ?
C52 C54 1.506(8) . ?
C52 C53 1.504(11) . ?

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
C24 S3 C27 88.2(8) . . ?
C26 S4 C29 88.9(8) . . ?
C19 S2 C16 88.3(9) . . ?
C17 S1 C14 89.2(9) . . ?
C44 N5 C46 117.3(15) . . ?
C18 N3 C21 106.3(15) . . ?
C18 N3 C66 121.1(15) . . ?
C21 N3 C66 132.4(13) . . ?
C43 N4 C45 118.5(15) . . ?
C22 N6 C78 130.5(13) . . ?
C25 N6 C22 106.3(14) . . ?
C25 N6 C78 121.9(13) . . ?
C44 C23 C22 125.4(14) . . ?
C24 C23 C44 126.3(17) . . ?
C24 C23 C22 108.1(15) . . ?
N5 C44 C23 122.0(15) . . ?
N5 C44 C43 120.4(16) . . ?
C23 C44 C43 117.6(16) . . ?
N3 C18 C17 136.0(19) . . ?
C19 C18 N3 110.9(15) . . ?
C19 C18 C17 112.8(15) . . ?
N6 C22 C23 107.4(13) . . ?
N6 C22 C21 135.9(17) . . ?
C23 C22 C21 116.6(15) . . ?
C21 C20 C43 125.1(14) . . ?
C21 C20 C19 109.4(18) . . ?
C19 C20 C43 125.3(17) . . ?
C23 C24 S3 137.4(15) . . ?
C25 C24 S3 114.9(11) . . ?
C25 C24 C23 107.5(15) . . ?
C28 C29 S4 112.8(11) . . ?
C28 C29 C30 122.9(16) . . ?
C30 C29 S4 124.3(15) . . ?
C26 C27 S3 114.7(11) . . ?
C26 C27 C28 113.6(16) . . ?
C28 C27 S3 131.7(15) . . ?
N5 C46 C45 122.2(15) . . ?
N5 C46 C47 117.7(15) . . ?
C45 C46 C47 120.0 . . ?
N4 C45 C46 121.5(15) . . ?
N4 C45 C50 118.5(15) . . ?
C46 C45 C50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 C48 120.0 . . ?
C51 C49 C50 113.9(18) . . ?
C51 C49 C48 126.0(18) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
N6 C25 C26 137.7(17) . . ?
C24 C25 N6 110.6(14) . . ?
C24 C25 C26 111.7(15) . . ?
C30 C31 C39 124(2) . . ?
C30 C31 C32 127.1(15) . . ?
C32 C31 C39 109(2) . . ?
N3 C21 C22 133.1(16) . . ?
C20 C21 N3 107.3(13) . . ?
C20 C21 C22 119.6(17) . . ?
C27 C26 S4 112.8(11) . . ?
C27 C26 C25 110.5(15) . . ?
C25 C26 S4 136.7(14) . . ?
N4 C43 C44 119.9(17) . . ?
N4 C43 C20 124.7(15) . . ?
C20 C43 C44 115.3(15) . . ?
C18 C19 S2 115.3(12) . . ?
C18 C19 C20 106.1(15) . . ?
C20 C19 S2 138.6(17) . . ?
C29 C28 C27 111.8(16) . . ?
C29 C28 C90 127.6(14) . . ?
C27 C28 C90 120.5(17) . . ?
C29 C30 H30 112.5 . . ?
C31 C30 C29 135.0(17) . . ?
C31 C30 H30 112.5 . . ?
C17 C16 S2 115.4(12) . . ?
C15 C16 S2 132.3(15) . . ?
C15 C16 C17 112.3(17) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
F4 C36 C37 117.4(12) . . ?
F4 C36 C35 122.6(12) . . ?
C37 C36 C35 120.0 . . ?
F3 C35 C36 117.0(12) . . ?
F3 C35 C34 122.9(12) . . ?
C36 C35 C34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C32 127.0(14) . . ?
C38 C33 C32 113.0(15) . . ?
C37 C38 C39 131.4(12) . . ?
C33 C38 C37 120.0 . . ?
C33 C38 C39 108.6(12) . . ?
N2 C10 C9 178(3) . . ?
C18 C17 S1 136.9(15) . . ?
C16 C17 S1 115.0(12) . . ?
C16 C17 C18 108.0(17) . . ?
C28 C90 H90A 108.6 . . ?
C28 C90 H90B 108.6 . . ?
H90A C90 H90B 107.6 . . ?
C91 C90 C28 114.8(15) . . ?
C91 C90 H90A 108.6 . . ?
C91 C90 H90B 108.6 . . ?
C39 C40 C42 118(2) . . ?
C39 C40 C41 126.9(18) . . ?
C41 C40 C42 115(2) . . ?
C38 C39 C31 104.7(19) . . ?
C40 C39 C31 127(2) . . ?
C40 C39 C38 128.5(18) . . ?
C10 C9 C8 126(2) . . ?
C10 C9 C11 114(3) . . ?
C11 C9 C8 119(3) . . ?
O2 C32 C31 127.9(17) . . ?
O2 C32 C33 128(2) . . ?
C33 C32 C31 104.2(19) . . ?
C15 C14 S1 113.0(12) . . ?
C15 C14 C13 121.8(16) . . ?
C13 C14 S1 125.1(17) . . ?
C16 C15 C14 110.4(14) . . ?
C16 C15 C55 127.3(18) . . ?
C14 C15 C55 122.3(15) . . ?
N6 C78 H78A 108.4 . . ?
N6 C78 H78B 108.4 . . ?
N6 C78 C79 115.5(17) . . ?
H78A C78 H78B 107.5 . . ?
C79 C78 H78A 108.4 . . ?
C79 C78 H78B 108.4 . . ?
C15 C55 H55A 107.2 . . ?
C15 C55 H55B 107.2 . . ?
H55A C55 H55B 106.9 . . ?
C56 C55 C15 120.4(16) . . ?
C56 C55 H55A 107.2 . . ?
C56 C55 H55B 107.2 . . ?
C13 C12 C8 123(3) . . ?
C13 C12 C1 128.2(17) . . ?
C8 C12 C1 109(2) . . ?
N8 C42 C40 176(3) . . ?
N3 C66 H66A 102.4 . . ?
N3 C66 H66B 106.5 . . ?
N3 C66 C67 115.1(16) . . ?
H66A C66 H66B 107.3 . . ?
C67 C66 H66A 98.8 . . ?
C67 C66 H66B 124.1 . . ?
H84A C84 H84B 108.2 . . ?
C79 C84 H84A 109.7 . . ?
C79 C84 H84B 109.7 . . ?
C85 C84 H84A 109.7 . . ?
C85 C84 H84B 109.7 . . ?
C85 C84 C79 110.0(17) . . ?
C14 C13 H13 112.9 . . ?
C12 C13 C14 134.3(19) . . ?
C12 C13 H13 112.9 . . ?
C78 C79 H79 104.1 . . ?
C84 C79 C78 111.2(14) . . ?
C84 C79 H79 104.1 . . ?
C84 C79 C80 114.6(19) . . ?
C80 C79 C78 117(2) . . ?
C80 C79 H79 104.1 . . ?
C9 C8 C12 127(2) . . ?
C9 C8 C7 127.6(18) . . ?
C7 C8 C12 106(2) . . ?
C66 C67 H67 106.3 . . ?
C68 C67 C66 115.0(17) . . ?
C68 C67 H67 106.3 . . ?
C72 C67 C66 107.0(19) . . ?
C72 C67 H67 106.3 . . ?
C72 C67 C68 115(2) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 123.0(19) . . ?
C7 C2 C1 116.8(19) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
F2 C4 C3 121.0(16) . . ?
F2 C4 C5 119.0(16) . . ?
C5 C4 C3 120.0 . . ?
F1 C5 C4 118.7(17) . . ?
F1 C5 C6 121.3(17) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C8 108.4(14) . . ?
C6 C7 C8 131.6(14) . . ?
C6 C7 C2 120.0 . . ?
C67 C68 H68A 108.6 . . ?
C67 C68 H68B 108.6 . . ?
H68A C68 H68B 107.6 . . ?
C69 C68 C67 114.7(18) . . ?
C69 C68 H68A 108.6 . . ?
C69 C68 H68B 108.6 . . ?
O1 C1 C12 123(2) . . ?
O1 C1 C2 136(3) . . ?
C2 C1 C12 100(2) . . ?
C84 C85 H85A 108.6 . . ?
C84 C85 H85B 108.6 . . ?
H85A C85 H85B 107.6 . . ?
C86 C85 C84 115(2) . . ?
C86 C85 H85A 108.6 . . ?
C86 C85 H85B 108.6 . . ?
C68 C69 H69A 109.8 . . ?
C68 C69 H69B 109.8 . . ?
H69A C69 H69B 108.2 . . ?
C70 C69 C68 109.4(16) . . ?
C70 C69 H69A 109.8 . . ?
C70 C69 H69B 109.8 . . ?
C67 C72 H72A 108.1 . . ?
C67 C72 H72B 108.1 . . ?
H72A C72 H72B 107.3 . . ?
C73 C72 C67 117(2) . . ?
C73 C72 H72A 108.1 . . ?
C73 C72 H72B 108.1 . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
C55 C56 C57 113(2) . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
N1 C11 C9 174(4) . . ?
C90 C91 H91A 108.6 . . ?
C90 C91 H91B 108.6 . . ?
C90 C91 C92 114.6(17) . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 H91A 108.6 . . ?
C92 C91 H91B 108.6 . . ?
C79 C80 H80A 109.4 . . ?
C79 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C81 C80 C79 111(2) . . ?
C81 C80 H80A 109.4 . . ?
C81 C80 H80B 109.4 . . ?
C56 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 C56 111(2) . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C91 C92 H92A 109.0 . . ?
C91 C92 H92B 109.0 . . ?
C91 C92 C93 112.9(19) . . ?
H92A C92 H92B 107.8 . . ?
C93 C92 H92A 109.0 . . ?
C93 C92 H92B 109.0 . . ?
C72 C73 H73A 108.2 . . ?
C72 C73 H73B 108.2 . . ?
H73A C73 H73B 107.3 . . ?
C74 C73 C72 117(2) . . ?
C74 C73 H73A 108.2 . . ?
C74 C73 H73B 108.2 . . ?
C51 O4 C52 111(3) . . ?
C85 C86 H86A 108.3 . . ?
C85 C86 H86B 108.3 . . ?
C85 C86 C87 116(2) . . ?
H86A C86 H86B 107.4 . . ?
C87 C86 H86A 108.3 . . ?
C87 C86 H86B 108.3 . . ?
C69 C70 H70A 108.1 . . ?
C69 C70 H70B 108.1 . . ?
H70A C70 H70B 107.3 . . ?
C71 C70 C69 117(2) . . ?
C71 C70 H70A 108.1 . . ?
C71 C70 H70B 108.1 . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 H60A 108.6 . . ?
C61 C60 H60B 108.6 . . ?
C59 C60 H60A 108.6 . . ?
C59 C60 H60B 108.6 . . ?
C59 C60 C61 115(2) . . ?
C86 C87 H87A 110.1 . . ?
C86 C87 H87B 110.1 . . ?
H87A C87 H87B 108.4 . . ?
C88 C87 C86 108(3) . . ?
C88 C87 H87A 110.1 . . ?
C88 C87 H87B 110.1 . . ?
H62A C62 H62B 108.6 . . ?
C61 C62 H62A 110.4 . . ?
C61 C62 H62B 110.4 . . ?
C63 C62 H62A 110.4 . . ?
C63 C62 H62B 110.4 . . ?
C63 C62 C61 106(3) . . ?
C60 C61 H61A 109.1 . . ?
C60 C61 H61B 109.1 . . ?
C62 C61 C60 113(3) . . ?
C62 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C80 C81 H81A 111.6 . . ?
C80 C81 H81B 111.6 . . ?
C80 C81 C82 101(2) . . ?
H81A C81 H81B 109.4 . . ?
C82 C81 H81A 111.6 . . ?
C82 C81 H81B 111.6 . . ?
C57 C58 H58A 110.3 . . ?
C57 C58 H58B 110.3 . . ?
C57 C58 C59 107(2) . . ?
H58A C58 H58B 108.5 . . ?
C59 C58 H58A 110.3 . . ?
C59 C58 H58B 110.3 . . ?
O4 C51 C49 109(2) . . ?
O3 C51 C49 130(3) . . ?
O3 C51 O4 121(3) . . ?
H64A C64 H64B 106.8 . . ?
C63 C64 H64A 107.0 . . ?
C63 C64 H64B 107.0 . . ?
C65 C64 H64A 107.0 . . ?
C65 C64 H64B 107.0 . . ?
C65 C64 C63 121(3) . . ?
C60 C59 C58 121(3) . . ?
C60 C59 H59A 107.1 . . ?
C60 C59 H59B 107.1 . . ?
C58 C59 H59A 107.1 . . ?
C58 C59 H59B 107.1 . . ?
H59A C59 H59B 106.8 . . ?
C62 C63 C64 110(3) . . ?
C62 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
H94A C94 H94B 106.6 . . ?
C93 C94 H94A 94.9 . . ?
C93 C94 H94B 105.3 . . ?
C93 C94 C95 127(3) . . ?
C95 C94 H94A 101.1 . . ?
C95 C94 H94B 117.2 . . ?
C92 C93 H93A 106.0 . . ?
C92 C93 H93B 106.0 . . ?
C94 C93 C92 125(2) . . ?
C94 C93 H93A 106.0 . . ?
C94 C93 H93B 106.0 . . ?
H93A C93 H93B 106.3 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C83 H83A 114.7 . . ?
C82 C83 H83B 104.6 . . ?
C82 C83 H83C 108.9 . . ?
C73 C74 H74A 111.4 . . ?
C73 C74 H74B 111.4 . . ?
C73 C74 C75 102(2) . . ?
H74A C74 H74B 109.2 . . ?
C75 C74 H74A 111.4 . . ?
C75 C74 H74B 111.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C81 C82 H82A 108.2 . . ?
C81 C82 H82B 108.2 . . ?
C83 C82 C81 116(3) . . ?
C83 C82 H82A 108.2 . . ?
C83 C82 H82B 108.2 . . ?
H82A C82 H82B 107.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N7 C41 C40 177(3) . . ?
H96A C96 H96B 109.9 . . ?
C97 C96 H96A 112.3 . . ?
C97 C96 H96B 112.3 . . ?
C97 C96 C95 97(3) . . ?
C95 C96 H96A 112.3 . . ?
C95 C96 H96B 112.3 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C100 H10A 113.9 . . ?
C99 C100 H10B 101.3 . . ?
C99 C100 H10C 112.9 . . ?
H98A C98 H98B 107.2 . . ?
C97 C98 H98A 104.0 . . ?
C97 C98 H98B 138.8 . . ?
C97 C98 C99 103(2) . . ?
C99 C98 H98A 85.9 . . ?
C99 C98 H98B 105.9 . . ?
C96 C97 C98 115(2) . . ?
C96 C97 H97A 108.5 . . ?
C96 C97 H97B 108.5 . . ?
C98 C97 H97A 108.5 . . ?
C98 C97 H97B 108.5 . . ?
H97A C97 H97B 107.5 . . ?
C94 C95 H95A 104.9 . . ?
C94 C95 H95B 104.9 . . ?
C96 C95 C94 129(3) . . ?
C96 C95 H95A 104.9 . . ?
C96 C95 H95B 104.9 . . ?
H95A C95 H95B 105.8 . . ?
C100 C99 C98 104(2) . . ?
C100 C99 H99A 111.0 . . ?
C100 C99 H99B 111.0 . . ?
C98 C99 H99A 111.0 . . ?
C98 C99 H99B 111.0 . . ?
H99A C99 H99B 109.0 . . ?
C87 C88 H88A 109.6 . . ?
C87 C88 H88B 109.6 . . ?
C87 C88 C89 110(2) . . ?
H88A C88 H88B 108.1 . . ?
C89 C88 H88A 109.6 . . ?
C89 C88 H88B 109.6 . . ?
C74 C75 H75A 112.6 . . ?
C74 C75 H75B 112.6 . . ?
H75A C75 H75B 110.1 . . ?
C76 C75 C74 96(2) . . ?
C76 C75 H75A 112.6 . . ?
C76 C75 H75B 112.6 . . ?
C75 C76 H76A 110.1 . . ?
C75 C76 H76B 110.1 . . ?
C75 C76 C77 108(2) . . ?
H76A C76 H76B 108.4 . . ?
C77 C76 H76A 110.1 . . ?
C77 C76 H76B 110.1 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C76 C77 H77A 110.7 . . ?
C76 C77 H77B 108.5 . . ?
C76 C77 H77C 109.1 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O4 C52 H52 113.2 . . ?
O4 C52 C54 113(3) . . ?
O4 C52 C53 105(3) . . ?
C54 C52 H52 113.2 . . ?
C53 C52 H52 113.2 . . ?
C53 C52 C54 98(3) . . ?
F10 C54 F9 112(2) . . ?
F10 C54 F8 110.4(19) . . ?
F10 C54 C52 92(2) . . ?
F9 C54 F8 110.7(19) . . ?
F9 C54 C52 110(3) . . ?
F8 C54 C52 120(2) . . ?
F7 C53 F5 93(2) . . ?
F7 C53 C52 126(3) . . ?
F6 C53 F7 99(2) . . ?
F6 C53 F5 99(3) . . ?
F6 C53 C52 126(3) . . ?
F5 C53 C52 106(3) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 109 electrons were 
found in a volume of 431Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CHCl3] per Asymmetric Unit 
which account for 36 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 -0.500 0.000 0.000 367.1 109.3 '2 CHCl3'
2 0.267 0.969 0.344 31.9 0.0 ?
3 0.733 0.031 0.656 31.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_che-6f              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This alarm is due to the crystal diffracting weakly at high angle.
;

# end Validation Reply Form
