# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_221105li_lidz319366_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2291652'
loop_
_audit_author_name
_audit_author_address
'Huazhe Liang'
;Nankai University
China
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H120 Br Cl F4 N8 O2 S4'
_chemical_formula_sum            'C104 H120 Br Cl F4 N8 O2 S4'
_chemical_formula_weight         1833.67
_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 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   15.5405(7)
_cell_length_b                   17.0281(8)
_cell_length_c                   19.4276(9)
_cell_angle_alpha                97.573(2)
_cell_angle_beta                 102.340(2)
_cell_angle_gamma                102.145(2)
_cell_volume                     4825.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      59.20
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1213 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.7932.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55671
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.901
_diffrn_reflns_theta_min         2.613
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.23
_diffrn_source_power             0.1554533
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12278
_reflns_number_total             17510
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.106
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         17510
_refine_ls_number_restraints     451
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1507
_refine_ls_restrained_S_all      1.306
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3371
_refine_ls_wR_factor_ref         0.3506
_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. Shared sites
{Br1, Cl1A}
{Cl1, Br1A}
3. Restrained distances
 C46-C47 = C46-C45 = C45-C44 = C44-C43 = C43-C42 = C41-C42 = C41-C40 = C40-C33
 1.53 with sigma of 0.005
 C16-C15 = C17-C16 = C18-C17 = C19-C18 = C20-C19 = C21-C20 = C22-C21 = C22-C23
 = C23-C24 = C25-C24 = C26-C25
 1.53 with sigma of 0.005
 C67-C60 = C68-C67 = C69-C68 = C70-C69 = C70-C71 = C72-C71 = C73-C72 = C103-
 C104 = C74-C73
 1.53 with sigma of 0.005
 C33-C34 = C35-C34 = C36-C35 = C37-C36 = C37-C38 = C39-C38
 1.53 with sigma of 0.005
 C80-C79 = C81-C80 = C82-C81 = C83-C82 = C84-C83 = C85-C84 = C85-C86 = C87-C86
 = C87-C88 = C88-C89 = C90-C89
 1.53 with sigma of 0.005
 C60-C61 = C62-C61 = C63-C62 = C64-C63 = C65-C64 = C66-C65
 1.53 with sigma of 0.005
 C24-C26
 2.5 with sigma of 0.005
 C33-C35
 2.5 with sigma of 0.005
 C71-C69
 2.5 with sigma of 0.005
 C40-C42
 2.5 with sigma of 0.005
 C88-C90
 2.5 with sigma of 0.005
 C35-C37
 2.5 with sigma of 0.005
 C42-C44
 2.5 with sigma of 0.005
 C71-C73
 2.5 with sigma of 0.005
 C41-C43
 2.5 with sigma of 0.005
 C70-C72
 2.5 with sigma of 0.005
 C72-C74
 2.5 with sigma of 0.005
 C43-C45
 2.5 with sigma of 0.005
 C41-C33
 2.5 with sigma of 0.005
 C22-C24
 2.5 with sigma of 0.005
 C15-C17
 2.5 with sigma of 0.005
 C16-C18
 2.5 with sigma of 0.005
 C21-C23
 2.5 with sigma of 0.005
 C23-C25
 2.5 with sigma of 0.005
 C18-C20
 2.5 with sigma of 0.005
 C17-C19
 2.5 with sigma of 0.005
 C19-C21
 2.5 with sigma of 0.005
 C20-C22
 2.5 with sigma of 0.005
 C80-C82
 2.5 with sigma of 0.005
 C86-C88
 2.5 with sigma of 0.005
 C81-C83
 2.5 with sigma of 0.005
 C79-C81
 2.5 with sigma of 0.005
 C82-C84
 2.5 with sigma of 0.005
 C87-C89
 2.5 with sigma of 0.005
 C83-C85
 2.5 with sigma of 0.005
 C84-C86
 2.5 with sigma of 0.005
 C85-C87
 2.5 with sigma of 0.005
 C70-C68
 2.5 with sigma of 0.005
 C64-C66
 2.5 with sigma of 0.005
 C67-C69
 2.5 with sigma of 0.005
 C60-C62
 2.5 with sigma of 0.005
 C68-C60
 2.5 with sigma of 0.005
 C61-C63
 2.5 with sigma of 0.005
 C62-C64
 2.5 with sigma of 0.005
 C65-C63
 2.5 with sigma of 0.005
 C34-C36
 2.5 with sigma of 0.005
 C36-C38
 2.5 with sigma of 0.005
 C37-C39
 2.5 with sigma of 0.005
 C44-C46
 2.5 with sigma of 0.005
 C45-C47
 2.5 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C32 \\sim C34 \\sim C42 \\sim C33 \\sim C35 \\sim C36 \\sim C43 \\sim C37 \\sim
C40 \\sim C41 \\sim C39 \\sim C38 \\sim C44 \\sim C47 \\sim C45 \\sim C46:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C22 \\sim C21 \\sim C24 \\sim
C23 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C59 \\sim C61 \\sim C60 \\sim C62 \\sim C63 \\sim C67 \\sim C64 \\sim C68 \\sim
C69 \\sim C65 \\sim C66 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C71 \\sim C72: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C32 \\sim C33: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.014 within 2A
C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C86 \\sim C88 \\sim C87 \\sim
C89 \\sim C85 \\sim C90: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C69 \\sim C70: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
N7 \\sim C99 \\sim C98 \\sim C100 \\sim N8: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C33 \\sim C40: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C67 \\sim C68: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Br1) = Uanis(Cl1A)
Uanis(Cl1) = Uanis(Br1A)
5. Others
 Sof(Cl1A)=Sof(Br1A)=1-FVAR(1)
 Sof(Cl1)=Sof(Br1)=FVAR(1)
 Fixed Y: C42(0.00456) C33(0.143981) C43(-0.06813)
 Fixed Z: C35(0.41093)
6.a Riding coordinates:
 C26(H26A,H26B,H26C), C90(H90A,H90B,H90C), C74(H74A,H74B,H74C)
6.b Ternary CH refined with riding coordinates:
 C60(H60), C33(H33)
6.c Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C59(H59A,H59B), C61(H61A,H61B), C62(H62A,H62B), C16(H16A,
 H16B), C17(H17A,H17B), C80(H80A,H80B), C81(H81A,H81B), C63(H63A,H63B),
 C67(H67A,H67B), C82(H82A,H82B), C18(H18A,H18B), C83(H83A,H83B), C64(H64A,H64B),
  C68(H68A,H68B), C84(H84A,H84B), C19(H19A,H19B), C69(H69A,H69B), C34(H34A,
 H34B), C65(H65A,H65B), C86(H86A,H86B), C20(H20A,H20B), C22(H22A,H22B),
 C21(H21A,H21B), C24(H24A,H24B), C23(H23A,H23B), C25(H25A,H25B), C88(H88A,H88B),
  C85(H85A,H85B), C87(H87A,H87B), C89(H89A,H89B), C70(H70A,H70B), C71(H71A,
 H71B), C72(H72A,H72B), C73(H73A,H73B), C42(H42A,H42B), C35(H35A,H35B),
 C36(H36A,H36B), C43(H43A,H43B), C37(H37A,H37B), C44(H44A,H44B), C40(H40A,H40B),
  C41(H41A,H41B), C45(H45A,H45B), C38(H38A,H38B), C46(H46A,H46B)
6.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C54(H54), C92(H92), C3(H3), C6(H6), C57(H57), C104(H104), C101(H101)
6.e Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C47(H47A,H47B,H47C), C39(H39A,H39B,H39C)
;
_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
Cl1 Cl 0.05985(9) 0.60429(11) 0.62226(9) 0.0855(7) Uani 0.428(7) 1 d . . P A 1
S2 S 0.58512(12) 0.45867(12) 0.61417(10) 0.0443(4) Uani 1 1 d . . . . .
S3 S 0.07479(12) 0.30189(12) 0.30144(10) 0.0467(5) Uani 1 1 d . . . . .
S4 S 0.15171(13) 0.18121(12) 0.13015(10) 0.0488(5) Uani 1 1 d . . . . .
S1 S 0.73960(12) 0.31873(12) 0.52299(11) 0.0480(5) Uani 1 1 d . . . . .
Br1 Br 0.23750(19) 0.6761(3) 0.71074(16) 0.179(2) Uani 0.428(7) 1 d . . P A 1
F1 F 1.1723(4) 0.1710(4) 0.4458(3) 0.0779(16) Uani 1 1 d . . . . .
F2 F 1.2989(3) 0.2528(4) 0.5618(3) 0.0788(16) Uani 1 1 d . . . . .
N4 N 0.3116(4) 0.2654(4) 0.3048(3) 0.0398(14) Uani 1 1 d . . . . .
N3 N 0.5020(4) 0.3062(4) 0.4347(3) 0.0396(13) Uani 1 1 d . . . . .
N5 N 0.1973(4) 0.4211(4) 0.4621(3) 0.0411(14) Uani 1 1 d . . . . .
N6 N 0.3703(4) 0.4785(4) 0.5630(3) 0.0439(14) Uani 1 1 d . . . . .
O2 O 0.1512(5) 0.0993(5) -0.0028(3) 0.079(2) Uani 1 1 d . . . . .
O1 O 0.8859(4) 0.2624(4) 0.4951(4) 0.077(2) Uani 1 1 d . . . . .
C75 C 0.2213(5) 0.2638(4) 0.2776(4) 0.0414(17) Uani 1 1 d . . . . .
C30 C 0.5166(5) 0.3994(4) 0.5338(4) 0.0388(16) Uani 1 1 d . . . . .
C28 C 0.6503(5) 0.3565(4) 0.5369(4) 0.0418(16) Uani 1 1 d . . . . .
C31 C 0.4284(5) 0.3880(4) 0.4913(4) 0.0407(16) Uani 1 1 d . . . . .
C77 C 0.1552(5) 0.2317(5) 0.2128(4) 0.0436(17) Uani 1 1 d . . . . .
C48 C 0.4208(5) 0.3316(4) 0.4285(4) 0.0395(16) Uani 1 1 d . . . . .
C29 C 0.5596(4) 0.3495(4) 0.4995(4) 0.0391(16) Uani 1 1 d . . . . .
C78 C 0.0723(5) 0.2469(5) 0.2174(4) 0.0450(18) Uani 1 1 d . . . . .
F3 F -0.0412(7) -0.0905(5) -0.3174(3) 0.131(3) Uani 1 1 d . . . . .
C49 C 0.3373(4) 0.3100(4) 0.3742(4) 0.0385(16) Uani 1 1 d . . . . .
C50 C 0.2629(4) 0.3369(4) 0.3895(4) 0.0391(16) Uani 1 1 d . . . . .
C76 C 0.1883(4) 0.3039(4) 0.3289(4) 0.0398(16) Uani 1 1 d . . . . .
C52 C 0.3560(5) 0.4231(4) 0.5044(4) 0.0396(16) Uani 1 1 d . . . . .
C58 C 0.2980(5) 0.5065(5) 0.5718(4) 0.0467(18) Uani 1 1 d . . . . .
C27 C 0.6736(5) 0.4141(5) 0.5997(4) 0.0433(17) Uani 1 1 d . . . . .
C51 C 0.2695(5) 0.3947(4) 0.4535(4) 0.0396(16) Uani 1 1 d . . . . .
C32 C 0.5250(6) 0.2340(5) 0.4039(5) 0.102(3) Uani 1 1 d . U . . .
H32A H 0.591911 0.243648 0.418915 0.123 Uiso 1 1 calc R U . . .
H32B H 0.508403 0.229729 0.351233 0.123 Uiso 1 1 calc R U . . .
C79 C 0.0019(4) 0.2153(4) 0.1543(4) 0.0490(19) Uani 1 1 d D . . . .
F4 F 0.1351(6) -0.0625(5) -0.2548(4) 0.129(3) Uani 1 1 d . . . . .
C53 C 0.2111(5) 0.4779(5) 0.5215(4) 0.0451(18) Uani 1 1 d . . . . .
C59 C 0.3632(4) 0.2389(5) 0.2556(4) 0.0492(18) Uani 1 1 d . U . . .
H59A H 0.320630 0.214337 0.208277 0.059 Uiso 1 1 calc R U . . .
H59B H 0.390550 0.195665 0.273518 0.059 Uiso 1 1 calc R U . . .
C91 C 0.0348(5) 0.1760(5) 0.1016(4) 0.052(2) Uani 1 1 d . . . . .
C15 C 0.7639(5) 0.4290(4) 0.6389(3) 0.0460(18) Uani 1 1 d D . . . .
C61 C 0.3984(4) 0.3758(4) 0.2193(5) 0.0574(19) Uani 1 1 d D U . . .
H61A H 0.359993 0.355413 0.169811 0.069 Uiso 1 1 calc R U . . .
H61B H 0.358691 0.389486 0.250326 0.069 Uiso 1 1 calc R U . . .
C4 C 1.1064(5) 0.3221(5) 0.5974(5) 0.0517(19) Uani 1 1 d . . . . .
C13 C 0.9016(5) 0.3888(5) 0.6268(4) 0.0502(19) Uani 1 1 d . . . . .
H13 H 0.925758 0.426642 0.670828 0.060 Uiso 1 1 calc R U . . .
C60 C 0.4409(5) 0.3085(4) 0.2451(4) 0.0578(19) Uani 1 1 d D U . . .
H60 H 0.487474 0.331078 0.291616 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8121(5) 0.3830(5) 0.6022(4) 0.0469(18) Uani 1 1 d . . . . .
C94 C 0.0737(7) 0.0796(6) -0.0391(5) 0.063(2) Uani 1 1 d . . . . .
C9 C 1.0648(5) 0.3727(5) 0.6437(5) 0.054(2) Uani 1 1 d . . . . .
C2 C 1.2134(5) 0.2627(5) 0.5551(5) 0.059(2) Uani 1 1 d . . . . .
C5 C 1.0419(5) 0.2782(5) 0.5381(5) 0.052(2) Uani 1 1 d . . . . .
C54 C 0.1375(5) 0.5092(5) 0.5352(5) 0.053(2) Uani 1 1 d . . . . .
H54 H 0.079459 0.491160 0.502343 0.064 Uiso 1 1 calc R U . . .
C8 C 0.9684(5) 0.3559(5) 0.6068(4) 0.0498(19) Uani 1 1 d . . . . .
C1 C 1.1482(6) 0.2200(6) 0.4947(5) 0.064(2) Uani 1 1 d . . . . .
C7 C 0.9523(6) 0.2954(5) 0.5408(5) 0.057(2) Uani 1 1 d . . . . .
C93 C -0.0113(6) 0.0919(5) -0.0258(4) 0.058(2) Uani 1 1 d . . . . .
C92 C -0.0193(5) 0.1361(5) 0.0353(4) 0.057(2) Uani 1 1 d . . . . .
H92 H -0.080059 0.140787 0.030785 0.068 Uiso 1 1 calc R U . . .
C10 C 1.1097(5) 0.4234(6) 0.7069(5) 0.069(3) Uani 1 1 d . . . . .
C95 C 0.0541(8) 0.0336(6) -0.1139(5) 0.069(3) Uani 1 1 d . . . . .
C62 C 0.4699(5) 0.4525(4) 0.2205(5) 0.066(2) Uani 1 1 d D U . . .
H62A H 0.508945 0.439429 0.188709 0.080 Uiso 1 1 calc R U . . .
H62B H 0.508941 0.472824 0.269815 0.080 Uiso 1 1 calc R U . . .
C3 C 1.1966(6) 0.3103(6) 0.6028(5) 0.066(3) Uani 1 1 d . . . . .
H3 H 1.244279 0.339198 0.643126 0.079 Uiso 1 1 calc R U . . .
C16 C 0.8058(5) 0.4963(4) 0.7035(3) 0.057(2) Uani 1 1 d D U . . .
H16A H 0.768934 0.537160 0.702601 0.068 Uiso 1 1 calc R U . . .
H16B H 0.867519 0.524012 0.701009 0.068 Uiso 1 1 calc R U . . .
C6 C 1.0594(6) 0.2269(6) 0.4845(5) 0.062(2) Uani 1 1 d . . . . .
H6 H 1.013300 0.198079 0.443085 0.074 Uiso 1 1 calc R U . . .
C57 C 0.3078(6) 0.5658(6) 0.6333(5) 0.063(3) Uani 1 1 d . . . . .
H57 H 0.364856 0.585847 0.667265 0.076 Uiso 1 1 calc R U . . .
C17 C 0.8122(6) 0.4645(5) 0.7742(3) 0.069(2) Uani 1 1 d D U . . .
H17A H 0.856176 0.429843 0.779209 0.082 Uiso 1 1 calc R U . . .
H17B H 0.752173 0.431229 0.775171 0.082 Uiso 1 1 calc R U . . .
C80 C -0.0952(4) 0.2229(5) 0.1489(5) 0.063(2) Uani 1 1 d D U . . .
H80A H -0.104419 0.235041 0.197622 0.076 Uiso 1 1 calc R U . . .
H80B H -0.138243 0.170349 0.123722 0.076 Uiso 1 1 calc R U . . .
C55 C 0.1504(6) 0.5646(6) 0.5952(5) 0.064(3) Uani 1 1 d . . . . .
N8 N -0.2918(7) -0.0374(6) -0.2163(6) 0.108(4) Uani 1 1 d . U . . .
N1 N 1.2806(6) 0.4470(7) 0.7641(6) 0.110(4) Uani 1 1 d . . . . .
C96 C -0.0366(8) 0.0190(6) -0.1447(5) 0.069(3) Uani 1 1 d . . . . .
C81 C -0.1145(4) 0.2910(5) 0.1081(5) 0.077(3) Uani 1 1 d D U . . .
H81A H -0.072414 0.343890 0.133601 0.093 Uiso 1 1 calc R U . . .
H81B H -0.104511 0.279458 0.059459 0.093 Uiso 1 1 calc R U . . .
C56 C 0.2356(7) 0.5934(6) 0.6431(5) 0.074(3) Uani 1 1 d . . . . .
C63 C 0.4246(5) 0.5187(4) 0.1955(5) 0.081(3) Uani 1 1 d D U . . .
H63A H 0.380612 0.496147 0.148494 0.097 Uiso 1 1 calc R U . . .
H63B H 0.390564 0.535483 0.230221 0.097 Uiso 1 1 calc R U . . .
C97 C -0.0834(7) 0.0510(6) -0.0907(5) 0.068(3) Uani 1 1 d . . . . .
C12 C 1.0739(6) 0.4715(8) 0.7578(6) 0.096(4) Uani 1 1 d . . . . .
C11 C 1.2062(6) 0.4394(7) 0.7433(6) 0.085(3) Uani 1 1 d . . . . .
C67 C 0.4851(9) 0.2753(7) 0.1890(5) 0.104(3) Uani 1 1 d D U . . .
H67A H 0.533480 0.319911 0.182820 0.125 Uiso 1 1 calc R U . . .
H67B H 0.439024 0.256193 0.142552 0.125 Uiso 1 1 calc R U . . .
C99 C -0.2285(7) 0.0570(9) -0.0478(8) 0.105(4) Uani 1 1 d . U . . .
C104 C 0.1178(9) 0.0096(6) -0.1453(5) 0.082(3) Uani 1 1 d D . . . .
H104 H 0.180731 0.020283 -0.122582 0.099 Uiso 1 1 calc R U . . .
C100 C -0.2457(7) -0.0058(7) -0.1638(6) 0.092(3) Uani 1 1 d . U . . .
N7 N -0.2511(8) 0.0757(9) -0.0026(8) 0.145(5) Uani 1 1 d . U . . .
C102 C -0.0134(11) -0.0492(8) -0.2502(6) 0.095(4) Uani 1 1 d . . . . .
N2 N 1.0385(7) 0.5073(8) 0.7891(7) 0.130(5) Uani 1 1 d . . . . .
C98 C -0.1763(8) 0.0375(7) -0.0991(6) 0.087(3) Uani 1 1 d . U . . .
C101 C -0.0649(8) -0.0251(6) -0.2166(5) 0.087(4) Uani 1 1 d . . . . .
H101 H -0.127510 -0.036800 -0.240326 0.105 Uiso 1 1 calc R U . . .
C82 C -0.2124(5) 0.2961(6) 0.1024(7) 0.096(3) Uani 1 1 d D U . . .
H82A H -0.254146 0.243342 0.076127 0.116 Uiso 1 1 calc R U . . .
H82B H -0.222454 0.305957 0.151144 0.116 Uiso 1 1 calc R U . . .
C103 C 0.0737(10) -0.0365(7) -0.2214(5) 0.099(4) Uani 1 1 d D . . . .
C18 C 0.8438(8) 0.5388(5) 0.8354(3) 0.103(3) Uani 1 1 d D U . . .
H18A H 0.900641 0.574496 0.830774 0.123 Uiso 1 1 calc R U . . .
H18B H 0.797078 0.570670 0.831750 0.123 Uiso 1 1 calc R U . . .
C83 C -0.2339(6) 0.3645(7) 0.0637(8) 0.122(4) Uani 1 1 d D U . . .
H83A H -0.221904 0.356004 0.015547 0.146 Uiso 1 1 calc R U . . .
H83B H -0.194398 0.417738 0.091004 0.146 Uiso 1 1 calc R U . . .
C64 C 0.4939(8) 0.5929(4) 0.1889(5) 0.114(4) Uani 1 1 d D U . . .
H64A H 0.463900 0.622629 0.154303 0.137 Uiso 1 1 calc R U . . .
H64B H 0.542193 0.574689 0.169993 0.137 Uiso 1 1 calc R U . . .
C68 C 0.5259(10) 0.2051(8) 0.2085(7) 0.131(3) Uani 1 1 d D U . . .
H68A H 0.478177 0.160065 0.214961 0.157 Uiso 1 1 calc R U . . .
H68B H 0.573452 0.223854 0.254129 0.157 Uiso 1 1 calc R U . . .
C84 C -0.3338(6) 0.3650(7) 0.0565(8) 0.154(5) Uani 1 1 d D U . . .
H84A H -0.372789 0.309510 0.035180 0.185 Uiso 1 1 calc R U . . .
H84B H -0.343803 0.380826 0.104502 0.185 Uiso 1 1 calc R U . . .
C19 C 0.8603(12) 0.5137(7) 0.9082(3) 0.161(5) Uani 1 1 d D U . . .
H19A H 0.913039 0.489022 0.915229 0.194 Uiso 1 1 calc R U . . .
H19B H 0.806330 0.472509 0.911033 0.194 Uiso 1 1 calc R U . . .
C69 C 0.5675(13) 0.1746(9) 0.1482(7) 0.208(5) Uani 1 1 d D U . . .
H69A H 0.518874 0.151709 0.103604 0.249 Uiso 1 1 calc R U . . .
H69B H 0.611145 0.220907 0.138911 0.249 Uiso 1 1 calc R U . . .
C34 C 0.5267(7) 0.0893(6) 0.3790(6) 0.217(6) Uani 1 1 d D U . . .
H34A H 0.498583 0.031324 0.378618 0.260 Uiso 1 1 calc R U . . .
H34B H 0.515476 0.097811 0.328788 0.260 Uiso 1 1 calc R U . . .
C65 C 0.5363(11) 0.6501(8) 0.2606(6) 0.150(5) Uani 1 1 d D U . . .
H65A H 0.578194 0.625386 0.291674 0.181 Uiso 1 1 calc R U . . .
H65B H 0.488095 0.658571 0.284804 0.181 Uiso 1 1 calc R U . . .
C86 C -0.3339(17) 0.5111(7) 0.0535(8) 0.212(6) Uani 1 1 d D U . . .
H86A H -0.267106 0.528946 0.072220 0.254 Uiso 1 1 calc R U . . .
H86B H -0.361644 0.510845 0.094892 0.254 Uiso 1 1 calc R U . . .
Cl1A Cl 0.23750(19) 0.6761(3) 0.71074(16) 0.179(2) Uani 0.572(7) 1 d . . P A 2
Br1A Br 0.05985(9) 0.60429(11) 0.62226(9) 0.0855(7) Uani 0.572(7) 1 d . . P A 2
C20 C 0.8788(11) 0.5898(10) 0.9669(4) 0.229(6) Uani 1 1 d D U . . .
H20A H 0.888491 0.639766 0.945696 0.275 Uiso 1 1 calc R U . . .
H20B H 0.825610 0.587649 0.987635 0.275 Uiso 1 1 calc R U . . .
C22 C 1.0002(12) 0.6798(12) 1.0694(9) 0.300(8) Uani 1 1 d D U . . .
H22A H 1.056291 0.682312 1.106005 0.360 Uiso 1 1 calc R U . . .
H22B H 1.015585 0.718594 1.037524 0.360 Uiso 1 1 calc R U . . .
C21 C 0.9625(12) 0.5929(11) 1.0254(8) 0.279(7) Uani 1 1 d D U . . .
H21A H 1.009442 0.576325 1.003554 0.335 Uiso 1 1 calc R U . . .
H21B H 0.946354 0.554326 1.057179 0.335 Uiso 1 1 calc R U . . .
C24 C 0.9651(19) 0.7169(10) 1.1872(8) 0.320(9) Uani 1 1 d D U . . .
H24A H 0.914099 0.699805 1.209358 0.384 Uiso 1 1 calc R U . . .
H24B H 1.008825 0.683122 1.199207 0.384 Uiso 1 1 calc R U . . .
C23 C 0.9292(14) 0.7037(14) 1.1058(8) 0.306(8) Uani 1 1 d D U . . .
H23A H 0.872200 0.659974 1.090231 0.367 Uiso 1 1 calc R U . . .
H23B H 0.915802 0.754578 1.091885 0.367 Uiso 1 1 calc R U . . .
C25 C 1.012(2) 0.8070(12) 1.2168(8) 0.328(10) Uani 1 1 d D U . . .
H25A H 0.977706 0.841647 1.190759 0.394 Uiso 1 1 calc R U . . .
H25B H 1.074167 0.819102 1.209689 0.394 Uiso 1 1 calc R U . . .
C26 C 1.016(2) 0.8262(15) 1.2970(9) 0.330(13) Uani 1 1 d D U . . .
H26A H 1.066261 0.873728 1.320204 0.495 Uiso 1 1 d R U . . .
H26B H 1.025061 0.778978 1.318874 0.495 Uiso 1 1 d R U . . .
H26C H 0.958561 0.838158 1.303094 0.495 Uiso 1 1 d R U . . .
C88 C -0.338(2) 0.6567(7) 0.0541(8) 0.243(7) Uani 1 1 d D U . . .
H88A H -0.376821 0.660087 0.088288 0.291 Uiso 1 1 calc R U . . .
H88B H -0.274252 0.667833 0.082004 0.291 Uiso 1 1 calc R U . . .
C85 C -0.3598(9) 0.4253(7) 0.0090(7) 0.192(5) Uani 1 1 d D U . . .
H85A H -0.328053 0.424432 -0.030000 0.230 Uiso 1 1 calc R U . . .
H85B H -0.426099 0.409061 -0.012917 0.230 Uiso 1 1 calc R U . . .
C87 C -0.3666(17) 0.5709(7) 0.0080(9) 0.231(6) Uani 1 1 d D U . . .
H87A H -0.433572 0.553889 -0.010027 0.278 Uiso 1 1 calc R U . . .
H87B H -0.339543 0.570943 -0.033713 0.278 Uiso 1 1 calc R U . . .
C89 C -0.348(2) 0.7201(8) 0.0062(9) 0.262(8) Uani 1 1 d D U . . .
H89A H -0.410879 0.706793 -0.024284 0.314 Uiso 1 1 calc R U . . .
H89B H -0.305943 0.719749 -0.025473 0.314 Uiso 1 1 calc R U . . .
C90 C -0.3262(18) 0.8050(7) 0.0534(13) 0.306(12) Uani 1 1 d D U . . .
H90A H -0.370537 0.831690 0.028614 0.459 Uiso 1 1 d R U . . .
H90B H -0.264707 0.839400 0.060794 0.459 Uiso 1 1 d R U . . .
H90C H -0.337987 0.797050 0.099864 0.459 Uiso 1 1 d R U . . .
C66 C 0.5887(16) 0.7326(7) 0.2496(10) 0.219(9) Uani 1 1 d D U . . .
H66A H 0.646701 0.727272 0.239945 0.329 Uiso 1 1 calc R U . . .
H66B H 0.600057 0.773766 0.293016 0.329 Uiso 1 1 calc R U . . .
H66C H 0.552646 0.749576 0.208940 0.329 Uiso 1 1 calc R U . . .
C70 C 0.6161(9) 0.1090(8) 0.1694(10) 0.230(6) Uani 1 1 d D U . . .
H70A H 0.656710 0.128248 0.218225 0.276 Uiso 1 1 calc R U . . .
H70B H 0.653735 0.098267 0.135750 0.276 Uiso 1 1 calc R U . . .
C71 C 0.5461(15) 0.0304(8) 0.1677(14) 0.295(7) Uani 1 1 d D U . . .
H71A H 0.537493 0.027851 0.216454 0.353 Uiso 1 1 calc R U . . .
H71B H 0.486945 0.030014 0.135856 0.353 Uiso 1 1 calc R U . . .
C72 C 0.5784(13) -0.0438(8) 0.1403(11) 0.310(7) Uani 1 1 d D U . . .
H72A H 0.616966 -0.060035 0.180788 0.372 Uiso 1 1 calc R U . . .
H72B H 0.615082 -0.029986 0.105690 0.372 Uiso 1 1 calc R U . . .
C73 C 0.4950(17) -0.1147(10) 0.1036(8) 0.347(9) Uani 1 1 d D U . . .
H73A H 0.444874 -0.111910 0.127085 0.416 Uiso 1 1 calc R U . . .
H73B H 0.510559 -0.167774 0.106835 0.416 Uiso 1 1 calc R U . . .
C74 C 0.4658(15) -0.1060(5) 0.0235(8) 0.415(15) Uani 1 1 d D U . . .
H74A H 0.501959 -0.142479 0.008048 0.623 Uiso 1 1 d R U . . .
H74B H 0.468009 -0.061749 -0.004042 0.623 Uiso 1 1 d R U . . .
H74C H 0.402699 -0.136989 0.015468 0.623 Uiso 1 1 d R U . . .
C42 C 0.3300(9) 0.004560 0.4074(8) 0.313(8) Uani 1 1 d D U . . .
H42A H 0.263559 -0.014778 0.400943 0.376 Uiso 1 1 calc R U . . .
H42B H 0.340511 0.032938 0.367536 0.376 Uiso 1 1 calc R U . . .
C33 C 0.4813(8) 0.143981 0.4211(8) 0.178(4) Uani 1 1 d D U . . .
H33 H 0.531412 0.152789 0.465395 0.214 Uiso 1 1 calc R U . . .
C35 C 0.6293(7) 0.1068(7) 0.410930 0.248(7) Uani 1 1 d D U . . .
H35A H 0.660788 0.154381 0.393892 0.298 Uiso 1 1 calc R U . . .
H35B H 0.642608 0.120191 0.463872 0.298 Uiso 1 1 calc R U . . .
C36 C 0.6641(9) 0.0322(11) 0.3887(14) 0.276(7) Uani 1 1 d D U . . .
H36A H 0.662603 0.025585 0.336999 0.331 Uiso 1 1 calc R U . . .
H36B H 0.624400 -0.017634 0.396663 0.331 Uiso 1 1 calc R U . . .
C43 C 0.3730(10) -0.068130 0.4063(5) 0.347(8) Uani 1 1 d D U . . .
H43A H 0.340579 -0.109894 0.428965 0.417 Uiso 1 1 calc R U . . .
H43B H 0.437251 -0.049999 0.434193 0.417 Uiso 1 1 calc R U . . .
C37 C 0.7615(6) 0.0433(7) 0.4327(9) 0.301(8) Uani 1 1 d D U . . .
H37A H 0.761808 0.041904 0.483559 0.361 Uiso 1 1 calc R U . . .
H37B H 0.799309 0.096971 0.430283 0.361 Uiso 1 1 calc R U . . .
C44 C 0.368(2) -0.1053(8) 0.3293(7) 0.349(9) Uani 1 1 d D U . . .
H44A H 0.426871 -0.084167 0.317643 0.419 Uiso 1 1 calc R U . . .
H44B H 0.319911 -0.089782 0.295828 0.419 Uiso 1 1 calc R U . . .
C40 C 0.4111(8) 0.1490(3) 0.4662(7) 0.198(5) Uani 1 1 d D U . . .
H40A H 0.440715 0.186392 0.512619 0.238 Uiso 1 1 calc R U . . .
H40B H 0.361654 0.170662 0.440419 0.238 Uiso 1 1 calc R U . . .
C41 C 0.3718(12) 0.0637(4) 0.4791(7) 0.259(6) Uani 1 1 d D U . . .
H41A H 0.324763 0.066045 0.505990 0.311 Uiso 1 1 calc R U . . .
H41B H 0.420569 0.044031 0.508188 0.311 Uiso 1 1 calc R U . . .
C47 C 0.255(2) -0.220(2) 0.1946(14) 0.359(14) Uani 1 1 d D U . . .
H47A H 0.241182 -0.254585 0.147033 0.538 Uiso 1 1 calc R U . . .
H47B H 0.266726 -0.162675 0.190222 0.538 Uiso 1 1 calc R U . . .
H47C H 0.203008 -0.233907 0.215758 0.538 Uiso 1 1 calc R U . . .
C39 C 0.8990(11) -0.0130(16) 0.4458(13) 0.344(13) Uani 1 1 d D U . . .
H39A H 0.909931 -0.065935 0.454441 0.516 Uiso 1 1 calc R U . . .
H39B H 0.909390 0.023464 0.491804 0.516 Uiso 1 1 calc R U . . .
H39C H 0.940681 0.011297 0.418622 0.516 Uiso 1 1 calc R U . . .
C45 C 0.348(2) -0.1984(7) 0.3207(9) 0.350(10) Uani 1 1 d D U . . .
H45A H 0.398364 -0.214056 0.352450 0.421 Uiso 1 1 calc R U . . .
H45B H 0.291434 -0.219329 0.334763 0.421 Uiso 1 1 calc R U . . .
C38 C 0.8009(10) -0.0253(15) 0.4030(15) 0.322(9) Uani 1 1 d D U . . .
H38A H 0.763953 -0.078940 0.406575 0.386 Uiso 1 1 calc R U . . .
H38B H 0.799095 -0.024833 0.351816 0.386 Uiso 1 1 calc R U . . .
C46 C 0.3389(19) -0.2361(14) 0.2428(10) 0.360(11) Uani 1 1 d D U . . .
H46A H 0.333101 -0.295705 0.238297 0.433 Uiso 1 1 calc R U . . .
H46B H 0.393814 -0.211798 0.227486 0.433 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
Cl1 C55 1.827(8) . ?
S2 C30 1.736(7) . ?
S2 C27 1.759(7) . ?
S3 C78 1.760(7) . ?
S3 C76 1.721(7) . ?
S4 C77 1.704(7) . ?
S4 C91 1.762(8) . ?
S1 C28 1.703(7) . ?
S1 C14 1.770(8) . ?
Br1 C56 1.786(8) . ?
F1 C1 1.346(10) . ?
F2 C2 1.356(9) . ?
N4 C75 1.383(8) . ?
N4 C49 1.387(9) . ?
N4 C59 1.458(8) . ?
N3 C48 1.404(8) . ?
N3 C29 1.387(9) . ?
N3 C32 1.442(9) . ?
N5 C51 1.326(9) . ?
N5 C53 1.352(9) . ?
N6 C52 1.325(9) . ?
N6 C58 1.345(9) . ?
O2 C94 1.210(11) . ?
O1 C7 1.184(10) . ?
C75 C77 1.402(10) . ?
C75 C76 1.382(10) . ?
C30 C31 1.401(9) . ?
C30 C29 1.375(10) . ?
C28 C29 1.414(9) . ?
C28 C27 1.388(10) . ?
C31 C48 1.417(10) . ?
C31 C52 1.433(9) . ?
C77 C78 1.385(10) . ?
C48 C49 1.429(9) . ?
C78 C79 1.412(9) . ?
F3 C102 1.332(11) . ?
C49 C50 1.403(9) . ?
C50 C76 1.420(9) . ?
C50 C51 1.453(9) . ?
C52 C51 1.432(9) . ?
C58 C53 1.432(10) . ?
C58 C57 1.417(10) . ?
C27 C15 1.398(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.647(8) . ?
C79 C91 1.393(11) . ?
C79 C80 1.523(4) . ?
F4 C103 1.376(15) . ?
C53 C54 1.417(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.572(10) . ?
C91 C92 1.376(10) . ?
C15 C14 1.418(10) . ?
C15 C16 1.507(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.525(4) . ?
C61 C62 1.521(5) . ?
C4 C9 1.499(12) . ?
C4 C5 1.363(11) . ?
C4 C3 1.441(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.349(10) . ?
C13 C8 1.380(11) . ?
C60 H60 1.0000 . ?
C60 C67 1.517(5) . ?
C94 C93 1.451(13) . ?
C94 C95 1.493(12) . ?
C9 C8 1.465(10) . ?
C9 C10 1.356(12) . ?
C2 C1 1.374(13) . ?
C2 C3 1.256(12) . ?
C5 C7 1.492(11) . ?
C5 C6 1.380(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.349(11) . ?
C8 C7 1.474(11) . ?
C1 C6 1.385(12) . ?
C93 C92 1.364(12) . ?
C93 C97 1.471(11) . ?
C92 H92 0.9500 . ?
C10 C12 1.473(15) . ?
C10 C11 1.466(12) . ?
C95 C96 1.364(15) . ?
C95 C104 1.372(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.528(5) . ?
C3 H3 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.532(5) . ?
C6 H6 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.342(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.534(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.533(5) . ?
C55 C56 1.393(13) . ?
C55 Br1A 1.827(8) . ?
N8 C100 1.107(12) . ?
N1 C11 1.114(12) . ?
C96 C97 1.506(14) . ?
C96 C101 1.426(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.525(5) . ?
C56 Cl1A 1.786(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.517(5) . ?
C97 C98 1.384(15) . ?
C12 N2 1.109(14) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.519(5) . ?
C99 N7 1.051(18) . ?
C99 C98 1.460(19) . ?
C104 H104 0.9500 . ?
C104 C103 1.518(5) . ?
C100 C98 1.458(12) . ?
C102 C101 1.235(16) . ?
C102 C103 1.309(18) . ?
C101 H101 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.524(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.515(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.532(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.519(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.537(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.527(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.542(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.527(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.534(5) . ?
C34 C35 1.531(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.534(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C85 1.521(5) . ?
C86 C87 1.529(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.520(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.533(5) . ?
C22 C23 1.527(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.528(5) . ?
C24 C25 1.527(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.535(5) . ?
C26 H26A 0.9799 . ?
C26 H26B 0.9801 . ?
C26 H26C 0.9802 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.532(5) . ?
C88 C89 1.527(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.534(5) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9801 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.529(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.529(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.538(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.560(5) . ?
C74 H74A 0.9801 . ?
C74 H74B 0.9799 . ?
C74 H74C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.526(5) . ?
C42 C41 1.531(5) . ?
C33 H33 1.0000 . ?
C33 C40 1.547(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.528(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.531(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.526(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.532(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.529(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.526(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C46 1.530(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C38 1.530(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.529(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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
C30 S2 C27 88.8(3) . . ?
C76 S3 C78 88.7(3) . . ?
C77 S4 C91 90.4(4) . . ?
C28 S1 C14 91.0(4) . . ?
C75 N4 C49 107.0(5) . . ?
C75 N4 C59 118.7(6) . . ?
C49 N4 C59 132.8(6) . . ?
C48 N3 C32 133.9(6) . . ?
C29 N3 C48 106.3(5) . . ?
C29 N3 C32 116.2(6) . . ?
C51 N5 C53 115.6(6) . . ?
C52 N6 C58 115.5(6) . . ?
N4 C75 C77 137.0(7) . . ?
C76 C75 N4 110.4(6) . . ?
C76 C75 C77 112.6(6) . . ?
C31 C30 S2 138.3(6) . . ?
C29 C30 S2 113.4(5) . . ?
C29 C30 C31 108.3(6) . . ?
C29 C28 S1 137.3(6) . . ?
C27 C28 S1 112.3(5) . . ?
C27 C28 C29 110.2(6) . . ?
C30 C31 C48 106.3(6) . . ?
C30 C31 C52 130.0(6) . . ?
C48 C31 C52 123.6(6) . . ?
C75 C77 S4 136.4(6) . . ?
C78 C77 S4 112.5(5) . . ?
C78 C77 C75 111.2(6) . . ?
N3 C48 C31 108.8(6) . . ?
N3 C48 C49 132.8(6) . . ?
C31 C48 C49 118.4(6) . . ?
N3 C29 C28 136.2(6) . . ?
C30 C29 N3 110.1(6) . . ?
C30 C29 C28 113.7(6) . . ?
C77 C78 S3 113.4(5) . . ?
C77 C78 C79 114.3(6) . . ?
C79 C78 S3 132.2(5) . . ?
N4 C49 C48 132.8(6) . . ?
N4 C49 C50 108.9(6) . . ?
C50 C49 C48 118.4(6) . . ?
C49 C50 C76 107.1(6) . . ?
C49 C50 C51 123.4(6) . . ?
C76 C50 C51 129.2(6) . . ?
C75 C76 S3 114.1(5) . . ?
C75 C76 C50 106.5(6) . . ?
C50 C76 S3 139.4(6) . . ?
N6 C52 C31 119.6(6) . . ?
N6 C52 C51 122.6(6) . . ?
C51 C52 C31 117.8(6) . . ?
N6 C58 C53 122.2(6) . . ?
N6 C58 C57 118.9(7) . . ?
C57 C58 C53 118.9(7) . . ?
C28 C27 S2 114.0(5) . . ?
C28 C27 C15 114.8(6) . . ?
C15 C27 S2 131.1(6) . . ?
N5 C51 C50 119.8(6) . . ?
N5 C51 C52 122.5(6) . . ?
C52 C51 C50 117.7(6) . . ?
N3 C32 H32A 107.2 . . ?
N3 C32 H32B 107.2 . . ?
N3 C32 C33 120.4(6) . . ?
H32A C32 H32B 106.8 . . ?
C33 C32 H32A 107.2 . . ?
C33 C32 H32B 107.2 . . ?
C78 C79 C80 122.6(7) . . ?
C91 C79 C78 110.0(5) . . ?
C91 C79 C80 127.3(7) . . ?
N5 C53 C58 121.7(6) . . ?
N5 C53 C54 119.4(7) . . ?
C54 C53 C58 118.9(7) . . ?
N4 C59 H59A 108.6 . . ?
N4 C59 H59B 108.6 . . ?
N4 C59 C60 114.8(6) . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 H59A 108.6 . . ?
C60 C59 H59B 108.6 . . ?
C79 C91 S4 112.7(5) . . ?
C92 C91 S4 124.2(7) . . ?
C92 C91 C79 123.1(7) . . ?
C27 C15 C14 110.5(5) . . ?
C27 C15 C16 123.1(7) . . ?
C14 C15 C16 125.5(7) . . ?
H61A C61 H61B 107.9 . . ?
C60 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
C62 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C62 C61 C60 112.0(4) . . ?
C5 C4 C9 110.0(7) . . ?
C5 C4 C3 115.6(8) . . ?
C3 C4 C9 134.4(8) . . ?
C14 C13 H13 110.7 . . ?
C14 C13 C8 138.6(8) . . ?
C8 C13 H13 110.7 . . ?
C59 C60 H60 109.9 . . ?
C61 C60 C59 108.1(5) . . ?
C61 C60 H60 109.9 . . ?
C67 C60 C59 110.1(7) . . ?
C67 C60 C61 109.0(6) . . ?
C67 C60 H60 109.9 . . ?
C15 C14 S1 111.2(5) . . ?
C13 C14 S1 126.1(6) . . ?
C13 C14 C15 122.7(7) . . ?
O2 C94 C93 133.0(8) . . ?
O2 C94 C95 119.1(9) . . ?
C93 C94 C95 108.0(8) . . ?
C8 C9 C4 106.2(7) . . ?
C10 C9 C4 125.5(7) . . ?
C10 C9 C8 128.3(8) . . ?
F2 C2 C1 117.4(8) . . ?
C3 C2 F2 119.9(9) . . ?
C3 C2 C1 122.6(8) . . ?
C4 C5 C7 109.5(7) . . ?
C4 C5 C6 123.9(8) . . ?
C6 C5 C7 126.6(8) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.7(8) . . ?
C55 C54 H54 120.1 . . ?
C13 C8 C9 128.6(7) . . ?
C13 C8 C7 123.7(7) . . ?
C9 C8 C7 107.7(7) . . ?
F1 C1 C2 118.8(8) . . ?
F1 C1 C6 120.6(9) . . ?
C2 C1 C6 120.6(9) . . ?
O1 C7 C5 121.0(8) . . ?
O1 C7 C8 132.5(8) . . ?
C8 C7 C5 106.6(7) . . ?
C94 C93 C97 107.2(8) . . ?
C92 C93 C94 124.7(7) . . ?
C92 C93 C97 128.1(9) . . ?
C91 C92 H92 110.7 . . ?
C93 C92 C91 138.6(8) . . ?
C93 C92 H92 110.7 . . ?
C9 C10 C12 129.4(7) . . ?
C9 C10 C11 127.7(9) . . ?
C11 C10 C12 102.9(7) . . ?
C96 C95 C94 108.9(9) . . ?
C96 C95 C104 126.3(9) . . ?
C104 C95 C94 124.8(10) . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
C61 C62 C63 110.3(4) . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.3(8) . . ?
C2 C3 H3 119.3 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.4(4) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C5 C6 C1 115.9(9) . . ?
C5 C6 H6 122.1 . . ?
C1 C6 H6 122.0 . . ?
C58 C57 H57 120.3 . . ?
C56 C57 C58 119.4(8) . . ?
C56 C57 H57 120.3 . . ?
C16 C17 H17A 110.2 . . ?
C16 C17 H17B 110.2 . . ?
C16 C17 C18 107.7(4) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 C81 110.8(4) . . ?
H80A C80 H80B 108.1 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C54 C55 Cl1 124.0(7) . . ?
C54 C55 C56 121.0(8) . . ?
C54 C55 Br1A 124.0(7) . . ?
C56 C55 Cl1 114.9(6) . . ?
C56 C55 Br1A 114.9(6) . . ?
C95 C96 C97 109.5(8) . . ?
C95 C96 C101 114.7(10) . . ?
C101 C96 C97 135.6(10) . . ?
C80 C81 H81A 109.8 . . ?
C80 C81 H81B 109.8 . . ?
H81A C81 H81B 108.2 . . ?
C82 C81 C80 109.5(4) . . ?
C82 C81 H81A 109.8 . . ?
C82 C81 H81B 109.8 . . ?
C57 C56 Br1 125.9(7) . . ?
C57 C56 C55 122.1(8) . . ?
C57 C56 Cl1A 125.9(7) . . ?
C55 C56 Br1 111.7(7) . . ?
C55 C56 Cl1A 111.7(7) . . ?
C62 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 C62 111.6(5) . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C93 C97 C96 106.3(9) . . ?
C98 C97 C93 127.4(10) . . ?
C98 C97 C96 126.0(9) . . ?
N2 C12 C10 171.4(11) . . ?
N1 C11 C10 172.1(11) . . ?
C60 C67 H67A 109.0 . . ?
C60 C67 H67B 109.0 . . ?
C60 C67 C68 112.9(5) . . ?
H67A C67 H67B 107.8 . . ?
C68 C67 H67A 109.0 . . ?
C68 C67 H67B 109.0 . . ?
N7 C99 C98 166.7(11) . . ?
C95 C104 H104 124.8 . . ?
C95 C104 C103 110.5(10) . . ?
C103 C104 H104 124.8 . . ?
N8 C100 C98 173.1(15) . . ?
C101 C102 F3 123.4(15) . . ?
C101 C102 C103 121.8(11) . . ?
C103 C102 F3 114.7(13) . . ?
C97 C98 C99 130.4(9) . . ?
C97 C98 C100 125.7(11) . . ?
C100 C98 C99 103.8(10) . . ?
C96 C101 H101 117.8 . . ?
C102 C101 C96 124.4(12) . . ?
C102 C101 H101 117.8 . . ?
C81 C82 H82A 109.4 . . ?
C81 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C83 C82 C81 111.2(4) . . ?
C83 C82 H82A 109.4 . . ?
C83 C82 H82B 109.4 . . ?
F4 C103 C104 112.5(11) . . ?
C102 C103 F4 125.2(10) . . ?
C102 C103 C104 122.3(12) . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 111.7(5) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C82 C83 H83A 109.8 . . ?
C82 C83 H83B 109.8 . . ?
C82 C83 C84 109.5(5) . . ?
H83A C83 H83B 108.2 . . ?
C84 C83 H83A 109.8 . . ?
C84 C83 H83B 109.8 . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
C63 C64 C65 111.6(5) . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C67 C68 H68A 109.9 . . ?
C67 C68 H68B 109.9 . . ?
C67 C68 C69 109.1(5) . . ?
H68A C68 H68B 108.3 . . ?
C69 C68 H68A 109.8 . . ?
C69 C68 H68B 109.9 . . ?
C83 C84 H84A 109.6 . . ?
C83 C84 H84B 109.6 . . ?
H84A C84 H84B 108.2 . . ?
C85 C84 C83 110.1(5) . . ?
C85 C84 H84A 109.6 . . ?
C85 C84 H84B 109.6 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C18 C19 C20 109.0(5) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C68 C69 H69A 109.6 . . ?
C68 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
C70 C69 C68 110.1(5) . . ?
C70 C69 H69A 109.6 . . ?
C70 C69 H69B 109.6 . . ?
H34A C34 H34B 107.8 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C35 C34 C33 112.6(5) . . ?
C64 C65 H65A 109.6 . . ?
C64 C65 H65B 109.6 . . ?
C64 C65 C66 110.2(5) . . ?
H65A C65 H65B 108.1 . . ?
C66 C65 H65A 109.6 . . ?
C66 C65 H65B 109.6 . . ?
H86A C86 H86B 108.1 . . ?
C85 C86 H86A 109.6 . . ?
C85 C86 H86B 109.6 . . ?
C85 C86 C87 110.5(5) . . ?
C87 C86 H86A 109.6 . . ?
C87 C86 H86B 109.6 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C19 109.8(5) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C23 C22 C21 109.6(5) . . ?
C20 C21 C22 109.9(5) . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
H24A C24 H24B 108.2 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C25 C24 C23 109.9(5) . . ?
C22 C23 C24 109.6(5) . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
C24 C25 C26 109.5(5) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.6 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H88A C88 H88B 108.2 . . ?
C87 C88 H88A 109.7 . . ?
C87 C88 H88B 109.7 . . ?
C89 C88 H88A 109.7 . . ?
C89 C88 H88B 109.7 . . ?
C89 C88 C87 109.8(5) . . ?
C84 C85 H85A 109.7 . . ?
C84 C85 H85B 109.7 . . ?
C86 C85 C84 110.0(5) . . ?
C86 C85 H85A 109.7 . . ?
C86 C85 H85B 109.7 . . ?
H85A C85 H85B 108.2 . . ?
C86 C87 C88 109.0(5) . . ?
C86 C87 H87A 109.9 . . ?
C86 C87 H87B 109.9 . . ?
C88 C87 H87A 109.9 . . ?
C88 C87 H87B 109.9 . . ?
H87A C87 H87B 108.3 . . ?
C88 C89 H89A 109.8 . . ?
C88 C89 H89B 109.8 . . ?
C88 C89 C90 109.2(5) . . ?
H89A C89 H89B 108.3 . . ?
C90 C89 H89A 109.8 . . ?
C90 C89 H89B 109.8 . . ?
C89 C90 H90A 104.1 . . ?
C89 C90 H90B 116.7 . . ?
C89 C90 H90C 107.4 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C70 H70A 109.7 . . ?
C69 C70 H70B 109.7 . . ?
C69 C70 C71 109.6(5) . . ?
H70A C70 H70B 108.2 . . ?
C71 C70 H70A 109.7 . . ?
C71 C70 H70B 109.7 . . ?
C70 C71 H71A 109.7 . . ?
C70 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C72 C71 C70 109.9(5) . . ?
C72 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
C71 C72 H72A 109.9 . . ?
C71 C72 H72B 109.9 . . ?
C71 C72 C73 108.9(5) . . ?
H72A C72 H72B 108.3 . . ?
C73 C72 H72A 109.9 . . ?
C73 C72 H72B 109.9 . . ?
C72 C73 H73A 110.3 . . ?
C72 C73 H73B 110.3 . . ?
C72 C73 C74 107.2(5) . . ?
H73A C73 H73B 108.5 . . ?
C74 C73 H73A 110.3 . . ?
C74 C73 H73B 110.3 . . ?
C73 C74 H74A 93.1 . . ?
C73 C74 H74B 137.4 . . ?
C73 C74 H74C 95.4 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C43 C42 C41 109.5(5) . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C32 C33 H33 91.3 . . ?
C34 C33 C32 100.9(6) . . ?
C34 C33 H33 91.3 . . ?
C34 C33 C40 147.3(5) . . ?
C40 C33 C32 111.7(4) . . ?
C40 C33 H33 91.3 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C34 110.1(5) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C35 C36 C37 109.7(5) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C42 C43 C44 110.2(5) . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
C36 C37 C38 109.4(5) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
C43 C44 C45 109.6(5) . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.8 . . ?
C33 C40 H40A 109.8 . . ?
C33 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 C33 109.2(4) . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C40 C41 C42 110.1(5) . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.2 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 C44 109.7(5) . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C39 C38 C37 109.4(5) . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C45 C46 C47 109.8(5) . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?

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
Cl1 C55 C56 Br1 -10.6(11) . . . . ?
Cl1 C55 C56 C57 175.4(9) . . . . ?
S2 C30 C31 C48 176.1(7) . . . . ?
S2 C30 C31 C52 -4.2(15) . . . . ?
S2 C30 C29 N3 -178.0(5) . . . . ?
S2 C30 C29 C28 0.3(9) . . . . ?
S2 C27 C15 C14 -174.4(6) . . . . ?
S2 C27 C15 C16 -4.9(11) . . . . ?
S3 C78 C79 C91 -180.0(7) . . . . ?
S3 C78 C79 C80 -1.7(12) . . . . ?
S4 C77 C78 S3 -178.2(4) . . . . ?
S4 C77 C78 C79 2.1(10) . . . . ?
S4 C91 C92 C93 0.2(18) . . . . ?
S1 C28 C29 N3 2.2(16) . . . . ?
S1 C28 C29 C30 -175.5(7) . . . . ?
S1 C28 C27 S2 177.0(4) . . . . ?
S1 C28 C27 C15 -0.5(9) . . . . ?
F1 C1 C6 C5 179.5(8) . . . . ?
F2 C2 C1 F1 0.0(13) . . . . ?
F2 C2 C1 C6 179.8(8) . . . . ?
F2 C2 C3 C4 -179.9(8) . . . . ?
N4 C75 C77 S4 -4.1(16) . . . . ?
N4 C75 C77 C78 177.6(9) . . . . ?
N4 C75 C76 S3 -177.5(5) . . . . ?
N4 C75 C76 C50 3.9(9) . . . . ?
N4 C49 C50 C76 3.1(9) . . . . ?
N4 C49 C50 C51 -171.0(7) . . . . ?
N4 C59 C60 C61 -56.9(8) . . . . ?
N4 C59 C60 C67 -175.9(6) . . . . ?
N3 C48 C49 N4 -10.3(14) . . . . ?
N3 C48 C49 C50 169.7(7) . . . . ?
N3 C32 C33 C34 -178.7(7) . . . . ?
N3 C32 C33 C40 4.8(15) . . . . ?
N5 C53 C54 C55 178.6(9) . . . . ?
N6 C52 C51 N5 -1.0(11) . . . . ?
N6 C52 C51 C50 177.1(7) . . . . ?
N6 C58 C53 N5 -0.1(13) . . . . ?
N6 C58 C53 C54 178.7(8) . . . . ?
N6 C58 C57 C56 -179.1(9) . . . . ?
O2 C94 C93 C92 3.9(19) . . . . ?
O2 C94 C93 C97 -178.2(11) . . . . ?
O2 C94 C95 C96 -179.3(10) . . . . ?
O2 C94 C95 C104 1.5(16) . . . . ?
C75 N4 C49 C48 179.3(8) . . . . ?
C75 N4 C49 C50 -0.7(8) . . . . ?
C75 N4 C59 C60 112.7(7) . . . . ?
C75 C77 C78 S3 0.6(9) . . . . ?
C75 C77 C78 C79 -179.1(7) . . . . ?
C30 S2 C27 C28 -0.6(6) . . . . ?
C30 S2 C27 C15 176.5(8) . . . . ?
C30 C31 C48 N3 2.9(8) . . . . ?
C30 C31 C48 C49 -178.5(6) . . . . ?
C30 C31 C52 N6 3.7(13) . . . . ?
C30 C31 C52 C51 -174.8(8) . . . . ?
C28 S1 C14 C15 2.8(6) . . . . ?
C28 S1 C14 C13 -177.7(8) . . . . ?
C28 C27 C15 C14 2.7(10) . . . . ?
C28 C27 C15 C16 172.2(6) . . . . ?
C31 C30 C29 N3 0.8(9) . . . . ?
C31 C30 C29 C28 179.1(7) . . . . ?
C31 C48 C49 N4 171.5(8) . . . . ?
C31 C48 C49 C50 -8.5(10) . . . . ?
C31 C52 C51 N5 177.5(7) . . . . ?
C31 C52 C51 C50 -4.5(10) . . . . ?
C77 S4 C91 C79 2.4(7) . . . . ?
C77 S4 C91 C92 -176.4(8) . . . . ?
C77 C75 C76 S3 1.8(9) . . . . ?
C77 C75 C76 C50 -176.8(7) . . . . ?
C77 C78 C79 C91 -0.3(10) . . . . ?
C77 C78 C79 C80 178.0(6) . . . . ?
C48 N3 C29 C30 1.0(8) . . . . ?
C48 N3 C29 C28 -176.8(9) . . . . ?
C48 N3 C32 C33 -63.1(13) . . . . ?
C48 C31 C52 N6 -176.7(7) . . . . ?
C48 C31 C52 C51 4.8(11) . . . . ?
C48 C49 C50 C76 -176.9(6) . . . . ?
C48 C49 C50 C51 9.0(11) . . . . ?
C29 N3 C48 C31 -2.4(8) . . . . ?
C29 N3 C48 C49 179.2(8) . . . . ?
C29 N3 C32 C33 92.4(11) . . . . ?
C29 C30 C31 C48 -2.3(9) . . . . ?
C29 C30 C31 C52 177.4(8) . . . . ?
C29 C28 C27 S2 0.9(9) . . . . ?
C29 C28 C27 C15 -176.7(7) . . . . ?
C78 S3 C76 C75 -1.2(6) . . . . ?
C78 S3 C76 C50 176.7(9) . . . . ?
C78 C79 C91 S4 -1.6(9) . . . . ?
C78 C79 C91 C92 177.2(8) . . . . ?
C78 C79 C80 C81 102.2(9) . . . . ?
F3 C102 C101 C96 180.0(10) . . . . ?
F3 C102 C103 F4 0(2) . . . . ?
F3 C102 C103 C104 179.8(10) . . . . ?
C49 N4 C75 C77 178.9(9) . . . . ?
C49 N4 C75 C76 -2.1(9) . . . . ?
C49 N4 C59 C60 -50.9(11) . . . . ?
C49 C50 C76 S3 177.8(7) . . . . ?
C49 C50 C76 C75 -4.2(9) . . . . ?
C49 C50 C51 N5 175.8(7) . . . . ?
C49 C50 C51 C52 -2.4(11) . . . . ?
C76 S3 C78 C77 0.3(7) . . . . ?
C76 S3 C78 C79 180.0(9) . . . . ?
C76 C75 C77 S4 176.8(7) . . . . ?
C76 C75 C77 C78 -1.5(10) . . . . ?
C76 C50 C51 N5 3.1(12) . . . . ?
C76 C50 C51 C52 -175.0(7) . . . . ?
C52 N6 C58 C53 0.4(12) . . . . ?
C52 N6 C58 C57 179.9(8) . . . . ?
C52 C31 C48 N3 -176.8(7) . . . . ?
C52 C31 C48 C49 1.9(11) . . . . ?
C58 N6 C52 C31 -178.4(7) . . . . ?
C58 N6 C52 C51 0.1(11) . . . . ?
C58 C53 C54 C55 -0.3(13) . . . . ?
C58 C57 C56 Br1 -172.0(8) . . . . ?
C58 C57 C56 C55 1.1(17) . . . . ?
C58 C57 C56 Cl1A -172.0(8) . . . . ?
C27 S2 C30 C31 -178.2(9) . . . . ?
C27 S2 C30 C29 0.2(6) . . . . ?
C27 C28 C29 N3 177.0(8) . . . . ?
C27 C28 C29 C30 -0.7(10) . . . . ?
C27 C15 C14 S1 -3.6(8) . . . . ?
C27 C15 C14 C13 176.9(8) . . . . ?
C27 C15 C16 C17 101.8(9) . . . . ?
C51 N5 C53 C58 -0.7(11) . . . . ?
C51 N5 C53 C54 -179.5(7) . . . . ?
C51 C50 C76 S3 -8.6(15) . . . . ?
C51 C50 C76 C75 169.4(7) . . . . ?
C32 N3 C48 C31 154.7(8) . . . . ?
C32 N3 C48 C49 -23.6(14) . . . . ?
C32 N3 C29 C30 -160.8(7) . . . . ?
C32 N3 C29 C28 21.4(13) . . . . ?
C32 C33 C40 C41 178.9(11) . . . . ?
C79 C91 C92 C93 -178.5(11) . . . . ?
C79 C80 C81 C82 179.0(8) . . . . ?
C53 N5 C51 C50 -176.8(7) . . . . ?
C53 N5 C51 C52 1.2(10) . . . . ?
C53 C58 C57 C56 0.4(15) . . . . ?
C53 C54 C55 Cl1 -175.7(7) . . . . ?
C53 C54 C55 C56 1.8(16) . . . . ?
C53 C54 C55 Br1A -175.7(7) . . . . ?
C59 N4 C75 C77 11.4(14) . . . . ?
C59 N4 C75 C76 -169.5(7) . . . . ?
C59 N4 C49 C48 -15.7(14) . . . . ?
C59 N4 C49 C50 164.3(8) . . . . ?
C59 C60 C67 C68 -59.1(13) . . . . ?
C91 S4 C77 C75 179.2(9) . . . . ?
C91 S4 C77 C78 -2.5(7) . . . . ?
C91 C79 C80 C81 -79.8(10) . . . . ?
C15 C16 C17 C18 -172.6(8) . . . . ?
C61 C60 C67 C68 -177.5(10) . . . . ?
C61 C62 C63 C64 -174.2(7) . . . . ?
C4 C9 C8 C13 -178.4(9) . . . . ?
C4 C9 C8 C7 1.2(10) . . . . ?
C4 C9 C10 C12 -176.1(11) . . . . ?
C4 C9 C10 C11 -0.3(18) . . . . ?
C4 C5 C7 O1 -178.6(9) . . . . ?
C4 C5 C7 C8 1.4(10) . . . . ?
C4 C5 C6 C1 1.7(14) . . . . ?
C13 C8 C7 O1 -2.0(17) . . . . ?
C13 C8 C7 C5 178.1(8) . . . . ?
C60 C61 C62 C63 -179.1(7) . . . . ?
C60 C67 C68 C69 179.0(13) . . . . ?
C14 S1 C28 C29 173.3(9) . . . . ?
C14 S1 C28 C27 -1.3(6) . . . . ?
C14 C15 C16 C17 -90.3(9) . . . . ?
C14 C13 C8 C9 179.7(10) . . . . ?
C14 C13 C8 C7 0.2(17) . . . . ?
C94 C93 C92 C91 -5.8(19) . . . . ?
C94 C93 C97 C96 -3.8(10) . . . . ?
C94 C93 C97 C98 170.8(10) . . . . ?
C94 C95 C96 C97 -2.8(11) . . . . ?
C94 C95 C96 C101 -179.7(8) . . . . ?
C94 C95 C104 C103 179.4(10) . . . . ?
C9 C4 C5 C7 -0.7(10) . . . . ?
C9 C4 C5 C6 178.7(8) . . . . ?
C9 C4 C3 C2 179.7(9) . . . . ?
C9 C8 C7 O1 178.4(11) . . . . ?
C9 C8 C7 C5 -1.6(10) . . . . ?
C2 C1 C6 C5 -0.2(14) . . . . ?
C5 C4 C9 C8 -0.3(10) . . . . ?
C5 C4 C9 C10 179.7(10) . . . . ?
C5 C4 C3 C2 0.3(13) . . . . ?
C54 C55 C56 Br1 171.8(8) . . . . ?
C54 C55 C56 C57 -2.2(18) . . . . ?
C54 C55 C56 Cl1A 171.8(8) . . . . ?
C8 C13 C14 S1 1.0(16) . . . . ?
C8 C13 C14 C15 -179.6(10) . . . . ?
C8 C9 C10 C12 4(2) . . . . ?
C8 C9 C10 C11 179.8(11) . . . . ?
C1 C2 C3 C4 1.1(15) . . . . ?
C7 C5 C6 C1 -179.0(9) . . . . ?
C93 C94 C95 C96 0.4(11) . . . . ?
C93 C94 C95 C104 -178.9(10) . . . . ?
C93 C97 C98 C99 -2(2) . . . . ?
C93 C97 C98 C100 -177.9(10) . . . . ?
C92 C93 C97 C96 174.0(9) . . . . ?
C92 C93 C97 C98 -11.4(17) . . . . ?
C10 C9 C8 C13 1.5(17) . . . . ?
C10 C9 C8 C7 -178.9(10) . . . . ?
C95 C94 C93 C92 -175.6(9) . . . . ?
C95 C94 C93 C97 2.3(11) . . . . ?
C95 C96 C97 C93 4.2(11) . . . . ?
C95 C96 C97 C98 -170.6(10) . . . . ?
C95 C96 C101 C102 0.0(17) . . . . ?
C95 C104 C103 F4 -179.4(10) . . . . ?
C95 C104 C103 C102 0.3(18) . . . . ?
C62 C61 C60 C59 169.6(7) . . . . ?
C62 C61 C60 C67 -70.8(10) . . . . ?
C62 C63 C64 C65 -83.3(12) . . . . ?
C3 C4 C9 C8 -179.7(9) . . . . ?
C3 C4 C9 C10 0.3(17) . . . . ?
C3 C4 C5 C7 178.8(8) . . . . ?
C3 C4 C5 C6 -1.8(13) . . . . ?
C3 C2 C1 F1 179.1(9) . . . . ?
C3 C2 C1 C6 -1.2(15) . . . . ?
C16 C15 C14 S1 -172.8(5) . . . . ?
C16 C15 C14 C13 7.8(12) . . . . ?
C16 C17 C18 C19 -175.0(11) . . . . ?
C6 C5 C7 O1 2.0(15) . . . . ?
C6 C5 C7 C8 -178.0(9) . . . . ?
C57 C58 C53 N5 -179.6(8) . . . . ?
C57 C58 C53 C54 -0.7(13) . . . . ?
C17 C18 C19 C20 -172.3(10) . . . . ?
C80 C79 C91 S4 -179.8(5) . . . . ?
C80 C79 C91 C92 -1.0(13) . . . . ?
C80 C81 C82 C83 178.7(10) . . . . ?
C96 C95 C104 C103 0.3(16) . . . . ?
C96 C97 C98 C99 171.9(12) . . . . ?
C96 C97 C98 C100 -4.3(18) . . . . ?
C81 C82 C83 C84 177.6(11) . . . . ?
C63 C64 C65 C66 -167.0(15) . . . . ?
C97 C93 C92 C91 176.7(11) . . . . ?
C97 C96 C101 C102 -175.9(12) . . . . ?
C67 C68 C69 C70 175.2(12) . . . . ?
C104 C95 C96 C97 176.4(10) . . . . ?
C104 C95 C96 C101 -0.5(16) . . . . ?
N7 C99 C98 C97 -3(9) . . . . ?
N7 C99 C98 C100 173(8) . . . . ?
C101 C96 C97 C93 -179.8(11) . . . . ?
C101 C96 C97 C98 5.4(19) . . . . ?
C101 C102 C103 F4 178.9(12) . . . . ?
C101 C102 C103 C104 -1(2) . . . . ?
C82 C83 C84 C85 -172.3(10) . . . . ?
C103 C102 C101 C96 1(2) . . . . ?
C18 C19 C20 C21 -132.2(15) . . . . ?
C83 C84 C85 C86 -84.3(16) . . . . ?
C68 C69 C70 C71 71.7(14) . . . . ?
C19 C20 C21 C22 160.8(14) . . . . ?
C69 C70 C71 C72 143.2(17) . . . . ?
C34 C33 C40 C41 5(2) . . . . ?
C34 C35 C36 C37 -168.4(17) . . . . ?
Br1A C55 C56 C57 175.4(9) . . . . ?
Br1A C55 C56 Cl1A -10.6(11) . . . . ?
C21 C22 C23 C24 116.0(13) . . . . ?
C23 C22 C21 C20 62.0(12) . . . . ?
C23 C24 C25 C26 159(2) . . . . ?
C25 C24 C23 C22 93(2) . . . . ?
C85 C86 C87 C88 -179(2) . . . . ?
C87 C86 C85 C84 -175.4(18) . . . . ?
C87 C88 C89 C90 176(2) . . . . ?
C89 C88 C87 C86 166(3) . . . . ?
C70 C71 C72 C73 -151.8(14) . . . . ?
C71 C72 C73 C74 88(2) . . . . ?
C42 C43 C44 C45 -141.8(19) . . . . ?
C33 C34 C35 C36 157.0(16) . . . . ?
C33 C40 C41 C42 -56.7(12) . . . . ?
C35 C34 C33 C32 67.6(10) . . . . ?
C35 C34 C33 C40 -118(2) . . . . ?
C35 C36 C37 C38 -172(2) . . . . ?
C36 C37 C38 C39 179(3) . . . . ?
C43 C42 C41 C40 124.2(6) . . . . ?
C43 C44 C45 C46 177.2(18) . . . . ?
C44 C45 C46 C47 -66(3) . . . . ?
C41 C42 C43 C44 -153.7(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.111 0.000 0.407 7.3 0.0 ?
2 0.169 0.821 0.658 16.2 0.0 ?
3 0.221 0.160 0.763 42.5 6.8 ?
4 0.173 0.806 0.394 8.3 0.4 ?
5 0.347 0.127 0.095 9.9 0.4 ?
6 0.380 0.721 0.101 12.2 1.8 ?
7 0.457 0.105 0.725 10.6 0.3 ?
8 0.543 0.895 0.275 10.6 0.3 ?
9 0.620 0.279 0.899 12.2 2.0 ?
10 0.653 0.873 0.905 9.9 0.4 ?
11 0.779 0.840 0.237 42.5 6.8 ?
12 0.831 0.179 0.342 16.2 0.0 ?
13 0.827 0.194 0.606 8.3 0.4 ?
14 0.889 0.000 0.593 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
# start Validation Reply Form
_vrf_PLAT220_221105li_lidz319366_2_0m 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: This Level B alert results from the presence of highly flexible carbon
chains. This gives rise to larger values of Ueq for the carbon atoms in the 
structure.
;
_vrf_PLAT341_221105li_lidz319366_2_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01549 Ang.
RESPONSE: The crystal does not diffract well at high angles, the overall 
moderate quality of data lead to this B level alert. 
;
####################################################################### 
# 
# 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_220922li_lidz171478_0m
_database_code_depnum_ccdc_archive 'CCDC 2291654'
loop_
_audit_author_name
_audit_author_address
'Huazhe Liang'
;Nankai University
China
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-09-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H120 Cl F5 N8 O2 S4'
_chemical_formula_sum            'C104 H120 Cl F5 N8 O2 S4'
_chemical_formula_weight         1772.76
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   15.4718(10)
_cell_length_b                   16.9744(11)
_cell_length_c                   19.3717(14)
_cell_angle_alpha                97.639(4)
_cell_angle_beta                 102.085(4)
_cell_angle_gamma                102.177(3)
_cell_volume                     4778.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6507
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      55.61
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1227 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.7853.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.1300
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33764
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.907
_diffrn_reflns_theta_min         8.645
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7961
_reflns_number_total             17190
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         17190
_refine_ls_number_restraints     455
_refine_ls_R_factor_all          0.2517
_refine_ls_R_factor_gt           0.1609
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3633
_refine_ls_wR_factor_ref         0.4037
_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. Shared sites
{F1, Cl1A}
{Cl1, F1A}
3. Restrained distances
 C45-C44 = C46-C45 = C47-C46 = C48-C47 = C49-C48 = C50-C49
 1.53 with sigma of 0.005
 C60-C69 = C70-C69 = C70-C71 = C72-C71 = C73-C72 = C73-C74
 1.53 with sigma of 0.005
 C60-C61 = C62-C61 = C63-C62 = C63-C64 = C65-C64 = C66-C65 = C67-C66 = C67-C68
 1.53 with sigma of 0.005
 C64-C69
 -4 with sigma of 0.02
 C80-C79 = C81-C80 = C82-C81 = C83-C82 = C84-C83 = C84-C85 = C70-C71 = C86-C85
 = C87-C86 = C87-C88 = C89-C88 = C90-C89
 1.53 with sigma of 0.005
 C22-C21
 1.53 with sigma of 0.005
 C22-C23
 1.53 with sigma of 0.005
 C51-C44 = C52-C51 = C53-C52 = C54-C53 = C55-C54 = C55-C56 = C57-C56 = C58-C57
 1.53 with sigma of 0.005
 C97-N8 = C97-C95
 1.53 with sigma of 0.005
 C21-C20
 1.53 with sigma of 0.005
 N8-C97 = N7-C96
 1.15 with sigma of 0.005
 C63-C65
 2.5 with sigma of 0.005
 C69-C71
 2.5 with sigma of 0.005
 C66-C68
 2.5 with sigma of 0.005
 C61-C63
 2.5 with sigma of 0.005
 C65-C67
 2.5 with sigma of 0.005
 C22-C24
 2.5 with sigma of 0.005
 C62-C64
 2.5 with sigma of 0.005
 C60-C62
 2.5 with sigma of 0.005
 C71-C73
 2.5 with sigma of 0.005
 C64-C66
 2.5 with sigma of 0.005
 C20-C22
 2.5 with sigma of 0.005
 C72-C74
 2.5 with sigma of 0.005
 C48-C50
 2.5 with sigma of 0.005
 C51-C53
 2.5 with sigma of 0.005
 C53-C55
 2.5 with sigma of 0.005
 C55-C57
 2.5 with sigma of 0.005
 C45-C47
 2.5 with sigma of 0.005
 C52-C54
 2.5 with sigma of 0.005
 C44-C46
 2.5 with sigma of 0.005
 C54-C56
 2.5 with sigma of 0.005
 C47-C49
 2.5 with sigma of 0.005
 C56-C58
 2.5 with sigma of 0.005
 C46-C48
 2.5 with sigma of 0.005
 C44-C52
 2.5 with sigma of 0.005
 C60-C70
 2.5 with sigma of 0.005
 C70-C72
 2.5 with sigma of 0.005
 C17-C15
 2.5 with sigma of 0.005
 C21-C23
 2.5 with sigma of 0.005
 C24-C26
 2.5 with sigma of 0.005
 C19-C21
 2.5 with sigma of 0.005
 C16-C18
 2.5 with sigma of 0.005
 C17-C19
 2.5 with sigma of 0.005
 C23-C25
 2.5 with sigma of 0.005
 C18-C20
 2.5 with sigma of 0.005
 C83-C85
 2.5 with sigma of 0.005
 C87-C89
 2.5 with sigma of 0.005
 C81-C83
 2.5 with sigma of 0.005
 C84-C86
 2.5 with sigma of 0.005
 C88-C90
 2.5 with sigma of 0.005
 C85-C87
 2.5 with sigma of 0.005
 C82-C84
 2.5 with sigma of 0.005
 C81-C79
 2.5 with sigma of 0.005
 C86-C88
 2.5 with sigma of 0.005
 C80-C82
 2.5 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C59 \\sim C61 \\sim C70 \\sim C63 \\sim C60 \\sim C71 \\sim C62 \\sim C69 \\sim
C64 \\sim C65 \\sim C72 \\sim C68 \\sim C66 \\sim C67 \\sim C73 \\sim C74:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C51 \\sim C47 \\sim C48 \\sim C49 \\sim
C50 \\sim C52 \\sim C53 \\sim C56 \\sim C54 \\sim C57 \\sim C55 \\sim C58:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C43 \\sim N6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C22 \\sim C21 \\sim C23 \\sim
C24 \\sim C25 \\sim C26: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C80 \\sim C81 \\sim C82 \\sim C84 \\sim C86 \\sim C88 \\sim C83 \\sim C85 \\sim
C87 \\sim C90 \\sim C89: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
N8 \\sim C97 \\sim C95 \\sim C96 \\sim N7: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C59 \\sim N5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C79 \\sim C80: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
N5 \\sim C59 \\sim C60: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(F1) = Uanis(Cl1A)
Uanis(Cl1) = Uanis(F1A)
5. Others
 Sof(Cl1A)=Sof(F1A)=1-FVAR(1)
 Sof(Cl1)=Sof(F1)=FVAR(1)
 Fixed Y: C65(-0.08485)
6.a Riding coordinates:
 C43(H43A,H43B), C50(H50A,H50B,H50C), C63(H63A,H63B), C71(H71A,H71B), C62(H62A,
 H62B), C69(H69A,H69B), C64(H64A,H64B), C65(H65A,H65B), C68(H68A,H68B,H68C),
 C74(H74A,H74B,H74C), C22(H22A,H22B)
6.b Ternary CH refined with riding coordinates:
 C44(H44), C60(H60)
6.c Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C80(H80A,H80B), C45(H45A,H45B), C16(H16A,H16B), C46(H46A,
 H46B), C81(H81A,H81B), C17(H17A,H17B), C51(H51A,H51B), C47(H47A,H47B),
 C18(H18A,H18B), C82(H82A,H82B), C48(H48A,H48B), C19(H19A,H19B), C61(H61A,H61B),
  C20(H20A,H20B), C49(H49A,H49B), C52(H52A,H52B), C53(H53A,H53B), C56(H56A,
 H56B), C54(H54A,H54B), C57(H57A,H57B), C55(H55A,H55B), C70(H70A,H70B),
 C72(H72A,H72B), C66(H66A,H66B), C67(H67A,H67B), C73(H73A,H73B), C21(H21A,H21B),
  C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C84(H84A,H84B), C86(H86A,
 H86B), C88(H88A,H88B), C83(H83A,H83B), C85(H85A,H85B), C87(H87A,H87B),
 C89(H89A,H89B)
6.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C41(H41), C13(H13), C92(H92), C104(H104), C101(H101), C1(H1), C4(H4)
6.e Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C26(H26A,H26B,H26C), C90(H90A,H90B,H90C)
;
_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
S2 S 0.07335(14) 0.30298(16) 0.30135(12) 0.0594(6) Uani 1 1 d . . . . .
S3 S 0.58370(15) 0.45911(15) 0.61464(12) 0.0560(6) Uani 1 1 d . . . . .
S4 S 0.74012(15) 0.31921(16) 0.52263(13) 0.0607(6) Uani 1 1 d . . . . .
S1 S 0.15137(15) 0.18130(16) 0.12922(12) 0.0618(7) Uani 1 1 d . . . . .
Cl1 Cl 0.0616(2) 0.6004(3) 0.6153(2) 0.103(2) Uani 0.64(2) 1 d . . P A 1
F1 F 0.2371(3) 0.6623(4) 0.7089(3) 0.131(3) Uani 0.64(2) 1 d . . P A 1
F3 F 1.3010(4) 0.2523(4) 0.5624(4) 0.098(2) Uani 1 1 d . . . . .
F4 F 1.1746(4) 0.1700(4) 0.4463(4) 0.096(2) Uani 1 1 d . . . . .
N6 N 0.3106(4) 0.2657(5) 0.3047(4) 0.0543(18) Uani 1 1 d . U . . .
N5 N 0.5018(5) 0.3071(5) 0.4348(4) 0.0555(18) Uani 1 1 d . U . . .
N3 N 0.1953(4) 0.4220(5) 0.4622(4) 0.0533(18) Uani 1 1 d . . . . .
O2 O 0.8819(5) 0.2655(5) 0.4957(4) 0.093(3) Uani 1 1 d . . . . .
N4 N 0.3683(5) 0.4795(5) 0.5635(4) 0.0559(19) Uani 1 1 d . . . . .
O1 O 0.1506(5) 0.1015(5) 0.0026(4) 0.089(2) Uani 1 1 d . . . . .
F5 F -0.0394(7) -0.0912(5) -0.3180(4) 0.147(4) Uani 1 1 d . . . . .
C42 C 0.2947(6) 0.5073(6) 0.5712(4) 0.055(2) Uani 1 1 d . . . . .
C35 C 0.4201(6) 0.3317(5) 0.4290(4) 0.050(2) Uani 1 1 d . . . . .
C36 C 0.3368(6) 0.3105(5) 0.3743(4) 0.051(2) Uani 1 1 d . . . . .
C34 C 0.4276(6) 0.3874(6) 0.4915(5) 0.053(2) Uani 1 1 d . . . . .
C37 C 0.2083(6) 0.4786(6) 0.5222(5) 0.056(2) Uani 1 1 d . . . . .
F2 F 0.1350(7) -0.0639(6) -0.2551(4) 0.143(3) Uani 1 1 d . . . . .
C29 C 0.2211(5) 0.2649(6) 0.2783(5) 0.053(2) Uani 1 1 d . . . . .
C28 C 0.1554(6) 0.2338(6) 0.2133(5) 0.056(2) Uani 1 1 d . . . . .
C30 C 0.1885(5) 0.3061(5) 0.3291(5) 0.052(2) Uani 1 1 d . . . . .
C31 C 0.2611(6) 0.3373(6) 0.3892(5) 0.054(2) Uani 1 1 d . . . . .
C79 C 0.7631(6) 0.4283(5) 0.6406(3) 0.065(2) Uani 1 1 d D U . . .
C76 C 0.5162(5) 0.4004(5) 0.5347(4) 0.049(2) Uani 1 1 d . . . . .
C77 C 0.6503(6) 0.3572(6) 0.5367(5) 0.055(2) Uani 1 1 d . . . . .
C43 C 0.3671(6) 0.2404(7) 0.2560(5) 0.068(2) Uani 1 1 d . U . . .
H43A H 0.326064 0.214601 0.208259 0.082 Uiso 1 1 d R U . . .
H43B H 0.364134 0.195101 0.283539 0.082 Uiso 1 1 d R U . . .
C38 C 0.1346(6) 0.5094(6) 0.5348(5) 0.063(3) Uani 1 1 d . . . . .
H38 H 0.077110 0.491052 0.500950 0.076 Uiso 1 1 calc R U . . .
C75 C 0.5599(5) 0.3500(5) 0.4995(4) 0.051(2) Uani 1 1 d . . . . .
C27 C 0.0711(6) 0.2477(6) 0.2174(5) 0.057(2) Uani 1 1 d . . . . .
C78 C 0.6730(6) 0.4138(6) 0.6010(5) 0.056(2) Uani 1 1 d . . . . .
C14 C 0.0346(6) 0.1759(6) 0.1013(5) 0.064(3) Uani 1 1 d . . . . .
C32 C 0.2675(6) 0.3941(6) 0.4534(4) 0.053(2) Uani 1 1 d . . . . .
C59 C 0.5167(9) 0.2293(7) 0.4012(7) 0.099(3) Uani 1 1 d . U . . .
H59A H 0.583364 0.236604 0.408481 0.119 Uiso 1 1 calc R U . . .
H59B H 0.490821 0.221980 0.348801 0.119 Uiso 1 1 calc R U . . .
C15 C 0.0009(6) 0.2169(6) 0.1547(5) 0.064(3) Uani 1 1 d D . . . .
C91 C 0.8103(6) 0.3826(6) 0.6018(5) 0.057(2) Uani 1 1 d . . . . .
C33 C 0.3544(5) 0.4238(6) 0.5044(5) 0.053(2) Uani 1 1 d . . . . .
C80 C 0.8057(7) 0.4967(5) 0.7046(3) 0.079(2) Uani 1 1 d D U . . .
H80A H 0.768594 0.537610 0.703698 0.095 Uiso 1 1 calc R U . . .
H80B H 0.867391 0.524374 0.701236 0.095 Uiso 1 1 calc R U . . .
C41 C 0.3050(7) 0.5676(7) 0.6343(5) 0.072(3) Uani 1 1 d . . . . .
H41 H 0.361760 0.587937 0.668785 0.086 Uiso 1 1 calc R U . . .
C13 C -0.0248(7) 0.1348(6) 0.0330(5) 0.070(3) Uani 1 1 d . . . . .
H13 H -0.086429 0.137349 0.028608 0.084 Uiso 1 1 calc R U . . .
C92 C 0.9057(6) 0.3904(6) 0.6294(5) 0.065(3) Uani 1 1 d . . . . .
H92 H 0.930573 0.428425 0.673413 0.079 Uiso 1 1 calc R U . . .
C8 C -0.0104(7) 0.0929(7) -0.0265(5) 0.071(3) Uani 1 1 d . . . . .
C93 C 0.9684(6) 0.3556(6) 0.6065(5) 0.063(2) Uani 1 1 d . . . . .
C44 C 0.4425(6) 0.3096(5) 0.2466(5) 0.0797(19) Uani 1 1 d D U . . .
H44 H 0.488276 0.332931 0.293452 0.096 Uiso 1 1 calc R U . . .
C103 C 1.2151(7) 0.2612(7) 0.5557(7) 0.076(3) Uani 1 1 d . . . . .
C45 C 0.3990(5) 0.3761(4) 0.2194(5) 0.076(2) Uani 1 1 d D U . . .
H45A H 0.360840 0.354809 0.169853 0.091 Uiso 1 1 calc R U . . .
H45B H 0.358954 0.390434 0.250217 0.091 Uiso 1 1 calc R U . . .
C99 C 1.0438(6) 0.2795(6) 0.5386(6) 0.066(3) Uani 1 1 d . . . . .
C98 C 1.1071(6) 0.3216(7) 0.5984(5) 0.065(3) Uani 1 1 d . . . . .
C7 C 0.0773(8) 0.0803(7) -0.0385(6) 0.075(3) Uani 1 1 d . . . . .
N8 N 1.2917(6) 0.4470(9) 0.7678(6) 0.132(4) Uani 1 1 d D U . . .
C102 C 1.1490(8) 0.2188(7) 0.4948(7) 0.079(3) Uani 1 1 d . . . . .
C39 C 0.1447(6) 0.5645(7) 0.5942(6) 0.071(3) Uani 1 1 d . . . . .
C100 C 0.9539(7) 0.2961(7) 0.5396(6) 0.069(3) Uani 1 1 d . . . . .
N7 N 1.0399(7) 0.5099(9) 0.7877(7) 0.139(5) Uani 1 1 d D U . . .
C104 C 1.1978(7) 0.3142(7) 0.6088(6) 0.074(3) Uani 1 1 d . . . . .
H104 H 1.244166 0.343858 0.649829 0.089 Uiso 1 1 calc R U . . .
C16 C -0.0950(7) 0.2250(7) 0.1483(6) 0.085(3) Uani 1 1 d D U . . .
H16A H -0.104834 0.237903 0.197034 0.102 Uiso 1 1 calc R U . . .
H16B H -0.137948 0.171899 0.123793 0.102 Uiso 1 1 calc R U . . .
C94 C 1.0659(6) 0.3721(7) 0.6429(6) 0.069(3) Uani 1 1 d . . . . .
N2 N -0.2920(9) -0.0359(7) -0.2173(7) 0.135(5) Uani 1 1 d . . . . .
C46 C 0.4714(5) 0.4527(4) 0.2199(6) 0.084(2) Uani 1 1 d D U . . .
H46A H 0.509551 0.439292 0.187083 0.101 Uiso 1 1 calc R U . . .
H46B H 0.511447 0.472809 0.268915 0.101 Uiso 1 1 calc R U . . .
C81 C 0.8132(8) 0.4656(5) 0.7761(3) 0.094(2) Uani 1 1 d D U . . .
H81A H 0.754159 0.429478 0.776756 0.113 Uiso 1 1 calc R U . . .
H81B H 0.860285 0.433948 0.782533 0.113 Uiso 1 1 calc R U . . .
C9 C -0.0837(9) 0.0514(7) -0.0911(6) 0.080(3) Uani 1 1 d . . . . .
C101 C 1.0618(7) 0.2264(7) 0.4852(6) 0.074(3) Uani 1 1 d . . . . .
H101 H 1.015387 0.196884 0.444071 0.089 Uiso 1 1 calc R U . . .
C6 C 0.0558(9) 0.0347(7) -0.1137(6) 0.080(3) Uani 1 1 d . . . . .
C95 C 1.1040(5) 0.4219(8) 0.7037(6) 0.090(3) Uani 1 1 d D U . . .
C40 C 0.2300(7) 0.5941(7) 0.6421(6) 0.079(3) Uani 1 1 d . . . . .
C97 C 1.2029(5) 0.4320(8) 0.7392(6) 0.095(3) Uani 1 1 d D U . . .
C5 C -0.0361(9) 0.0196(7) -0.1443(6) 0.082(3) Uani 1 1 d . . . . .
C17 C -0.1156(7) 0.2913(8) 0.1069(7) 0.097(3) Uani 1 1 d D U . . .
H17A H -0.072181 0.344265 0.130933 0.117 Uiso 1 1 calc R U . . .
H17B H -0.106930 0.277940 0.057851 0.117 Uiso 1 1 calc R U . . .
C11 C -0.2389(10) -0.0047(8) -0.1665(7) 0.104(4) Uani 1 1 d . . . . .
C10 C -0.1735(9) 0.0377(7) -0.1003(6) 0.089(4) Uani 1 1 d . . . . .
C51 C 0.4886(9) 0.2764(7) 0.1912(5) 0.107(3) Uani 1 1 d D U . . .
H51A H 0.535715 0.321814 0.183831 0.129 Uiso 1 1 calc R U . . .
H51B H 0.442824 0.254633 0.144802 0.129 Uiso 1 1 calc R U . . .
C47 C 0.4261(6) 0.5195(4) 0.1960(6) 0.100(2) Uani 1 1 d D U . . .
H47A H 0.382296 0.497667 0.148705 0.120 Uiso 1 1 calc R U . . .
H47B H 0.391572 0.535571 0.230944 0.120 Uiso 1 1 calc R U . . .
C96 C 1.0702(7) 0.4703(9) 0.7512(7) 0.103(4) Uani 1 1 d D U . . .
C1 C 0.1169(9) 0.0084(8) -0.1484(6) 0.093(4) Uani 1 1 d . . . . .
H1 H 0.180148 0.019814 -0.126125 0.112 Uiso 1 1 calc R U . . .
N1 N -0.2563(9) 0.0780(11) -0.0040(9) 0.174(8) Uani 1 1 d . . . . .
C12 C -0.2184(9) 0.0604(10) -0.0449(9) 0.119(5) Uani 1 1 d . . . . .
C18 C -0.2113(8) 0.2999(9) 0.1017(8) 0.115(3) Uani 1 1 d D U . . .
H18A H -0.254437 0.247206 0.076392 0.138 Uiso 1 1 calc R U . . .
H18B H -0.220369 0.310921 0.150866 0.138 Uiso 1 1 calc R U . . .
C3 C -0.0093(14) -0.0479(9) -0.2488(6) 0.111(5) Uani 1 1 d . . . . .
C4 C -0.0751(11) -0.0241(8) -0.2159(6) 0.102(4) Uani 1 1 d . . . . .
H4 H -0.138157 -0.035867 -0.238896 0.122 Uiso 1 1 calc R U . . .
C2 C 0.0801(13) -0.0359(9) -0.2180(7) 0.110(5) Uani 1 1 d . . . . .
C82 C 0.8392(10) 0.5407(6) 0.8363(3) 0.122(3) Uani 1 1 d D U . . .
H82A H 0.892435 0.580429 0.829735 0.146 Uiso 1 1 calc R U . . .
H82B H 0.787870 0.567509 0.832527 0.146 Uiso 1 1 calc R U . . .
C48 C 0.4959(8) 0.5943(5) 0.1905(5) 0.124(3) Uani 1 1 d D U . . .
H48A H 0.465082 0.627730 0.160103 0.149 Uiso 1 1 calc R U . . .
H48B H 0.541436 0.576567 0.167136 0.149 Uiso 1 1 calc R U . . .
C19 C -0.2336(9) 0.3664(10) 0.0635(9) 0.136(3) Uani 1 1 d D U . . .
H19A H -0.222989 0.357258 0.014746 0.163 Uiso 1 1 calc R U . . .
H19B H -0.193747 0.420083 0.089998 0.163 Uiso 1 1 calc R U . . .
C61 C 0.4352(14) 0.1499(9) 0.4869(9) 0.215(4) Uani 1 1 d D U . . .
H61A H 0.394190 0.187492 0.484463 0.258 Uiso 1 1 calc R U . . .
H61B H 0.482370 0.168465 0.532834 0.258 Uiso 1 1 calc R U . . .
C20 C -0.3362(8) 0.3669(8) 0.0580(9) 0.159(3) Uani 1 1 d D U . . .
H20A H -0.375759 0.311015 0.038362 0.191 Uiso 1 1 calc R U . . .
H20B H -0.345053 0.385036 0.106224 0.191 Uiso 1 1 calc R U . . .
Cl1A Cl 0.2371(3) 0.6623(4) 0.7089(3) 0.131(3) Uani 0.36(2) 1 d . . P A 2
F1A F 0.0616(2) 0.6004(3) 0.6153(2) 0.103(2) Uani 0.36(2) 1 d . . P A 2
C49 C 0.5441(10) 0.6464(7) 0.2640(6) 0.143(4) Uani 1 1 d D U . . .
H49A H 0.588961 0.619695 0.289562 0.172 Uiso 1 1 calc R U . . .
H49B H 0.499137 0.651527 0.292884 0.172 Uiso 1 1 calc R U . . .
C50 C 0.5931(13) 0.7319(7) 0.2555(9) 0.192(6) Uani 1 1 d D U . . .
H50A H 0.548456 0.759947 0.233201 0.288 Uiso 1 1 d R U . . .
H50B H 0.635326 0.725797 0.225011 0.288 Uiso 1 1 d R U . . .
H50C H 0.627356 0.764197 0.302791 0.288 Uiso 1 1 d R U . . .
C52 C 0.5329(11) 0.2089(8) 0.2139(7) 0.147(3) Uani 1 1 d D U . . .
H52A H 0.486275 0.162809 0.220746 0.177 Uiso 1 1 calc R U . . .
H52B H 0.579443 0.230185 0.259878 0.177 Uiso 1 1 calc R U . . .
C53 C 0.5777(12) 0.1790(10) 0.1548(8) 0.184(4) Uani 1 1 d D U . . .
H53A H 0.530132 0.145750 0.112574 0.220 Uiso 1 1 calc R U . . .
H53B H 0.612403 0.226700 0.139405 0.220 Uiso 1 1 calc R U . . .
C56 C 0.5257(13) -0.0061(11) 0.1607(13) 0.268(5) Uani 1 1 d D U . . .
H56A H 0.470995 0.011456 0.138276 0.321 Uiso 1 1 calc R U . . .
H56B H 0.534927 0.006375 0.213479 0.321 Uiso 1 1 calc R U . . .
C54 C 0.6419(8) 0.1275(8) 0.1839(9) 0.220(4) Uani 1 1 d D U . . .
H54A H 0.642468 0.125587 0.234867 0.264 Uiso 1 1 calc R U . . .
H54B H 0.704665 0.152396 0.181183 0.264 Uiso 1 1 calc R U . . .
C57 C 0.5116(14) -0.0983(9) 0.1356(16) 0.281(6) Uani 1 1 d D U . . .
H57A H 0.527219 -0.124534 0.177684 0.337 Uiso 1 1 calc R U . . .
H57B H 0.552334 -0.107753 0.103843 0.337 Uiso 1 1 calc R U . . .
C55 C 0.6092(15) 0.0404(7) 0.1393(11) 0.250(5) Uani 1 1 d D U . . .
H55A H 0.593128 0.042870 0.087558 0.300 Uiso 1 1 calc R U . . .
H55B H 0.658579 0.011460 0.147909 0.300 Uiso 1 1 calc R U . . .
C58 C 0.4122(17) -0.1362(14) 0.0950(17) 0.304(8) Uani 1 1 d D U . . .
H58A H 0.398827 -0.195884 0.091338 0.455 Uiso 1 1 calc R U . . .
H58B H 0.402060 -0.122906 0.046710 0.455 Uiso 1 1 calc R U . . .
H58C H 0.371927 -0.114109 0.120952 0.455 Uiso 1 1 calc R U . . .
C70 C 0.6223(9) 0.1035(9) 0.4188(13) 0.226(4) Uani 1 1 d D U . . .
H70A H 0.635135 0.115949 0.471868 0.271 Uiso 1 1 calc R U . . .
H70B H 0.654263 0.151940 0.402585 0.271 Uiso 1 1 calc R U . . .
C63 C 0.3138(12) 0.0312(9) 0.4097(11) 0.275(5) Uani 1 1 d D U . . .
H63A H 0.308588 0.038886 0.359363 0.331 Uiso 1 1 d R U . . .
H63B H 0.256518 0.047916 0.411162 0.331 Uiso 1 1 d R U . . .
C60 C 0.4806(10) 0.1513(9) 0.4238(10) 0.184(3) Uani 1 1 d D U . . .
H60 H 0.421645 0.136962 0.386301 0.220 Uiso 1 1 calc R U . . .
C71 C 0.6577(11) 0.0291(10) 0.3954(13) 0.245(5) Uani 1 1 d D U . . .
H71A H 0.608003 -0.016937 0.398232 0.294 Uiso 1 1 d R U . . .
H71B H 0.651473 0.020473 0.342842 0.294 Uiso 1 1 d R U . . .
C62 C 0.3804(15) 0.0621(11) 0.4834(9) 0.247(4) Uani 1 1 d D U . . .
H62A H 0.421342 0.024894 0.491955 0.296 Uiso 1 1 d R U . . .
H62B H 0.341752 0.073414 0.516455 0.296 Uiso 1 1 d R U . . .
C69 C 0.5199(9) 0.0865(9) 0.3868(10) 0.204(4) Uani 1 1 d D U . . .
H69A H 0.474430 0.038912 0.392827 0.245 Uiso 1 1 d R U . . .
H69B H 0.507410 0.086322 0.334527 0.245 Uiso 1 1 d R U . . .
C64 C 0.2944(13) -0.0623(8) 0.3908(13) 0.293(5) Uani 1 1 d D U . . .
H64A H 0.233485 -0.086196 0.397952 0.352 Uiso 1 1 d R U . . .
H64B H 0.324915 -0.076366 0.436112 0.352 Uiso 1 1 d R U . . .
C65 C 0.3574(18) -0.084850 0.3438(12) 0.302(6) Uani 1 1 d D U . . .
H65A H 0.299006 -0.098090 0.306858 0.363 Uiso 1 1 d R U . . .
H65B H 0.402086 -0.066710 0.315708 0.363 Uiso 1 1 d R U . . .
C72 C 0.7581(12) 0.0439(13) 0.4348(12) 0.261(5) Uani 1 1 d D U . . .
H72A H 0.791788 0.099453 0.432272 0.313 Uiso 1 1 calc R U . . .
H72B H 0.762873 0.040360 0.485996 0.313 Uiso 1 1 calc R U . . .
C68 C 0.282(2) -0.219(2) 0.2133(12) 0.320(9) Uani 1 1 d D U . . .
H68A H 0.264523 -0.272351 0.181174 0.480 Uiso 1 1 d R U . . .
H68B H 0.345023 -0.191321 0.214084 0.480 Uiso 1 1 d R U . . .
H68C H 0.241153 -0.185131 0.196014 0.480 Uiso 1 1 d R U . . .
C74 C 0.8975(13) -0.0104(16) 0.4445(15) 0.295(8) Uani 1 1 d D U . . .
H74A H 0.940744 0.021219 0.421957 0.443 Uiso 1 1 d R U . . .
H74B H 0.909804 -0.064391 0.446787 0.443 Uiso 1 1 d R U . . .
H74C H 0.904134 0.018859 0.493227 0.443 Uiso 1 1 d R U . . .
C66 C 0.3606(16) -0.1743(6) 0.3438(12) 0.310(6) Uani 1 1 d D U . . .
H66A H 0.416842 -0.183502 0.331037 0.372 Uiso 1 1 calc R U . . .
H66B H 0.361401 -0.186921 0.392344 0.372 Uiso 1 1 calc R U . . .
C67 C 0.277(2) -0.2306(10) 0.2894(14) 0.317(7) Uani 1 1 d D U . . .
H67A H 0.220877 -0.217537 0.299360 0.380 Uiso 1 1 calc R U . . .
H67B H 0.274539 -0.288409 0.293763 0.380 Uiso 1 1 calc R U . . .
C73 C 0.7999(13) -0.0204(15) 0.4002(13) 0.276(6) Uani 1 1 d D U . . .
H73A H 0.800744 -0.013324 0.350454 0.331 Uiso 1 1 calc R U . . .
H73B H 0.762679 -0.076085 0.398451 0.331 Uiso 1 1 calc R U . . .
C22 C -0.3352(15) 0.5129(7) 0.0509(8) 0.197(4) Uani 1 1 d D U . . .
H22A H -0.272890 0.536014 0.082001 0.237 Uiso 1 1 d R U . . .
H22B H -0.363760 0.512434 0.092121 0.237 Uiso 1 1 d R U . . .
C21 C -0.3609(9) 0.4258(7) 0.0085(7) 0.182(4) Uani 1 1 d D U . . .
H21A H -0.328176 0.423236 -0.030229 0.218 Uiso 1 1 calc R U . . .
H21B H -0.427237 0.409398 -0.014058 0.218 Uiso 1 1 calc R U . . .
C23 C -0.3734(16) 0.5699(8) 0.0048(11) 0.209(4) Uani 1 1 d D U . . .
H23A H -0.440389 0.549610 -0.012779 0.251 Uiso 1 1 calc R U . . .
H23B H -0.346563 0.571805 -0.037249 0.251 Uiso 1 1 calc R U . . .
C24 C -0.3490(18) 0.6568(8) 0.0517(13) 0.218(5) Uani 1 1 d D U . . .
H24A H -0.389538 0.657861 0.084979 0.261 Uiso 1 1 calc R U . . .
H24B H -0.285389 0.669391 0.080932 0.261 Uiso 1 1 calc R U . . .
C26 C -0.3371(19) 0.8066(8) 0.0560(14) 0.246(7) Uani 1 1 d D U . . .
H26A H -0.377707 0.838438 0.034010 0.368 Uiso 1 1 calc R U . . .
H26B H -0.273560 0.835292 0.060657 0.368 Uiso 1 1 calc R U . . .
H26C H -0.346532 0.800245 0.103577 0.368 Uiso 1 1 calc R U . . .
C25 C -0.3586(19) 0.7199(8) 0.0073(13) 0.226(5) Uani 1 1 d D U . . .
H25A H -0.421633 0.706478 -0.023156 0.271 Uiso 1 1 calc R U . . .
H25B H -0.316349 0.720497 -0.024655 0.271 Uiso 1 1 calc R U . . .
C84 C 0.9176(10) 0.5988(9) 0.9636(4) 0.192(4) Uani 1 1 d D U . . .
H84A H 0.983437 0.603819 0.967370 0.230 Uiso 1 1 calc R U . . .
H84B H 0.901705 0.646711 0.944824 0.230 Uiso 1 1 calc R U . . .
C86 C 0.9341(17) 0.6882(9) 1.0808(5) 0.237(5) Uani 1 1 d D U . . .
H86A H 0.986841 0.717734 1.065241 0.285 Uiso 1 1 calc R U . . .
H86B H 0.885122 0.717489 1.071535 0.285 Uiso 1 1 calc R U . . .
C88 C 0.998(2) 0.7753(9) 1.2030(6) 0.266(5) Uani 1 1 d D U . . .
H88A H 1.059148 0.799155 1.195903 0.319 Uiso 1 1 calc R U . . .
H88B H 0.956692 0.809234 1.185236 0.319 Uiso 1 1 calc R U . . .
C83 C 0.8624(12) 0.5200(7) 0.9107(3) 0.159(3) Uani 1 1 d D U . . .
H83A H 0.898591 0.478307 0.910770 0.190 Uiso 1 1 calc R U . . .
H83B H 0.805768 0.497282 0.924953 0.190 Uiso 1 1 calc R U . . .
C85 C 0.8999(15) 0.6000(9) 1.0376(5) 0.219(4) Uani 1 1 d D U . . .
H85A H 0.931996 0.563356 1.062693 0.263 Uiso 1 1 calc R U . . .
H85B H 0.833771 0.579939 1.033282 0.263 Uiso 1 1 calc R U . . .
C87 C 0.962(2) 0.6874(9) 1.1607(5) 0.255(5) Uani 1 1 d D U . . .
H87A H 1.010205 0.656990 1.170007 0.306 Uiso 1 1 calc R U . . .
H87B H 0.909121 0.659105 1.176702 0.306 Uiso 1 1 calc R U . . .
C90 C 1.050(2) 0.8624(13) 1.3258(8) 0.289(8) Uani 1 1 d D U . . .
H90A H 1.107598 0.883304 1.312909 0.433 Uiso 1 1 calc R U . . .
H90B H 1.062711 0.860863 1.377305 0.433 Uiso 1 1 calc R U . . .
H90C H 1.009411 0.898446 1.314829 0.433 Uiso 1 1 calc R U . . .
C89 C 1.005(2) 0.7758(11) 1.2829(6) 0.276(6) Uani 1 1 d D U . . .
H89A H 1.041184 0.737353 1.299512 0.331 Uiso 1 1 calc R U . . .
H89B H 0.943139 0.757470 1.290620 0.331 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
S2 C30 1.737(8) . ?
S2 C27 1.756(9) . ?
S3 C76 1.719(8) . ?
S3 C78 1.766(8) . ?
S4 C77 1.706(8) . ?
S4 C91 1.750(9) . ?
S1 C28 1.732(8) . ?
S1 C14 1.754(9) . ?
Cl1 C39 1.635(9) . ?
F1 C40 1.586(10) . ?
F3 C103 1.351(10) . ?
F4 C102 1.346(12) . ?
N6 C36 1.388(10) . ?
N6 C29 1.368(10) . ?
N6 C43 1.495(10) . ?
N5 C35 1.400(10) . ?
N5 C75 1.385(11) . ?
N5 C59 1.477(12) . ?
N3 C37 1.357(10) . ?
N3 C32 1.334(10) . ?
O2 C100 1.214(11) . ?
N4 C42 1.350(10) . ?
N4 C33 1.332(10) . ?
O1 C7 1.193(12) . ?
F5 C3 1.373(13) . ?
C42 C37 1.412(12) . ?
C42 C41 1.444(12) . ?
C35 C36 1.431(11) . ?
C35 C34 1.400(11) . ?
C36 C31 1.412(11) . ?
C34 C76 1.403(11) . ?
C34 C33 1.449(11) . ?
C37 C38 1.402(11) . ?
F2 C2 1.342(16) . ?
C29 C28 1.398(11) . ?
C29 C30 1.373(11) . ?
C28 C27 1.390(11) . ?
C30 C31 1.391(11) . ?
C31 C32 1.440(11) . ?
C79 C78 1.396(11) . ?
C79 C91 1.419(11) . ?
C79 C80 1.508(5) . ?
C76 C75 1.393(11) . ?
C77 C75 1.404(11) . ?
C77 C78 1.398(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9901 . ?
C43 C44 1.532(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.343(12) . ?
C27 C15 1.402(12) . ?
C14 C15 1.418(12) . ?
C14 C13 1.434(12) . ?
C32 C33 1.436(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.484(18) . ?
C15 C16 1.501(11) . ?
C91 C92 1.431(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.538(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.358(13) . ?
C13 H13 0.9500 . ?
C13 C8 1.358(13) . ?
C92 H92 0.9500 . ?
C92 C93 1.356(12) . ?
C8 C7 1.476(15) . ?
C8 C9 1.476(14) . ?
C93 C100 1.479(14) . ?
C93 C94 1.475(12) . ?
C44 H44 1.0000 . ?
C44 C45 1.528(5) . ?
C44 C51 1.519(5) . ?
C103 C102 1.383(15) . ?
C103 C104 1.382(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.525(5) . ?
C99 C98 1.350(13) . ?
C99 C100 1.480(13) . ?
C99 C101 1.392(14) . ?
C98 C104 1.409(12) . ?
C98 C94 1.466(13) . ?
C7 C6 1.492(14) . ?
N8 C97 1.324(4) . ?
C102 C101 1.359(14) . ?
C39 C40 1.393(14) . ?
C39 F1A 1.635(9) . ?
N7 C96 1.149(5) . ?
C104 H104 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.516(13) . ?
C94 C95 1.297(14) . ?
N2 C11 1.123(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.526(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.529(5) . ?
C9 C5 1.494(16) . ?
C9 C10 1.329(16) . ?
C101 H101 0.9500 . ?
C6 C5 1.377(16) . ?
C6 C1 1.381(15) . ?
C95 C97 1.505(5) . ?
C95 C96 1.406(15) . ?
C40 Cl1A 1.586(10) . ?
C5 C4 1.424(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.502(13) . ?
C11 C10 1.447(16) . ?
C10 C12 1.45(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.522(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.515(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(17) . ?
N1 C12 1.125(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.491(15) . ?
C3 C4 1.41(2) . ?
C3 C2 1.35(2) . ?
C4 H4 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.517(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.519(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.570(16) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.532(5) . ?
C61 C62 1.536(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.527(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.536(5) . ?
C50 H50A 0.9798 . ?
C50 H50B 0.9798 . ?
C50 H50C 0.9801 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.541(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.527(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.531(5) . ?
C56 C55 1.531(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.532(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.531(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.532(4) . ?
C70 C69 1.525(5) . ?
C63 H63A 0.9899 . ?
C63 H63B 0.9900 . ?
C63 C62 1.528(5) . ?
C63 C64 1.531(5) . ?
C60 H60 1.0000 . ?
C60 C69 1.534(5) . ?
C71 H71A 0.9899 . ?
C71 H71B 0.9899 . ?
C71 C72 1.531(5) . ?
C62 H62A 0.9899 . ?
C62 H62B 0.9900 . ?
C69 H69A 0.9901 . ?
C69 H69B 0.9899 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.537(5) . ?
C65 H65A 0.9901 . ?
C65 H65B 0.9900 . ?
C65 C66 1.530(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.530(5) . ?
C68 H68A 0.9799 . ?
C68 H68B 0.9801 . ?
C68 H68C 0.9801 . ?
C68 C67 1.531(5) . ?
C74 H74A 0.9799 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9801 . ?
C74 C73 1.534(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.528(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C22 H22A 0.9902 . ?
C22 H22B 0.9898 . ?
C22 C21 1.520(5) . ?
C22 C23 1.528(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.55(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.47(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.57(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C83 1.536(5) . ?
C84 C85 1.512(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C85 1.539(5) . ?
C86 C87 1.520(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.530(5) . ?
C88 C89 1.526(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 C89 1.530(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?

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
C30 S2 C27 88.9(4) . . ?
C76 S3 C78 89.1(4) . . ?
C77 S4 C91 90.3(4) . . ?
C28 S1 C14 90.5(4) . . ?
C36 N6 C43 130.2(7) . . ?
C29 N6 C36 106.9(6) . . ?
C29 N6 C43 121.1(7) . . ?
C35 N5 C59 128.7(9) . . ?
C75 N5 C35 106.9(7) . . ?
C75 N5 C59 119.6(8) . . ?
C32 N3 C37 116.4(7) . . ?
C33 N4 C42 114.7(7) . . ?
N4 C42 C37 123.5(8) . . ?
N4 C42 C41 117.6(8) . . ?
C37 C42 C41 118.9(8) . . ?
N5 C35 C36 132.6(7) . . ?
N5 C35 C34 108.6(7) . . ?
C34 C35 C36 118.8(7) . . ?
N6 C36 C35 133.3(7) . . ?
N6 C36 C31 108.0(7) . . ?
C31 C36 C35 118.7(7) . . ?
C35 C34 C76 107.6(7) . . ?
C35 C34 C33 123.4(8) . . ?
C76 C34 C33 129.0(8) . . ?
N3 C37 C42 121.0(7) . . ?
N3 C37 C38 118.9(8) . . ?
C38 C37 C42 120.1(8) . . ?
N6 C29 C28 136.5(8) . . ?
N6 C29 C30 110.8(7) . . ?
C30 C29 C28 112.7(7) . . ?
C29 C28 S1 136.6(7) . . ?
C27 C28 S1 111.5(6) . . ?
C27 C28 C29 111.9(7) . . ?
C29 C30 S2 113.6(6) . . ?
C29 C30 C31 107.0(7) . . ?
C31 C30 S2 139.4(7) . . ?
C36 C31 C32 122.7(8) . . ?
C30 C31 C36 107.4(7) . . ?
C30 C31 C32 129.6(8) . . ?
C78 C79 C91 109.1(6) . . ?
C78 C79 C80 123.2(8) . . ?
C91 C79 C80 126.2(8) . . ?
C34 C76 S3 139.3(6) . . ?
C75 C76 S3 113.6(6) . . ?
C75 C76 C34 107.1(7) . . ?
C75 C77 S4 137.2(7) . . ?
C78 C77 S4 112.3(6) . . ?
C78 C77 C75 110.4(7) . . ?
N6 C43 H43A 108.3 . . ?
N6 C43 H43B 80.4 . . ?
N6 C43 C44 115.3(8) . . ?
H43A C43 H43B 104.0 . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 135.8 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(9) . . ?
C39 C38 H38 119.7 . . ?
N5 C75 C76 109.7(7) . . ?
N5 C75 C77 136.9(8) . . ?
C76 C75 C77 113.4(8) . . ?
C28 C27 S2 112.7(6) . . ?
C28 C27 C15 115.4(8) . . ?
C15 C27 S2 131.8(7) . . ?
C79 C78 S3 131.4(7) . . ?
C79 C78 C77 114.9(7) . . ?
C77 C78 S3 113.5(6) . . ?
C15 C14 S1 112.9(6) . . ?
C15 C14 C13 120.9(8) . . ?
C13 C14 S1 126.2(7) . . ?
N3 C32 C31 120.0(7) . . ?
N3 C32 C33 121.5(8) . . ?
C33 C32 C31 118.4(7) . . ?
N5 C59 H59A 107.2 . . ?
N5 C59 H59B 107.2 . . ?
N5 C59 C60 120.3(10) . . ?
H59A C59 H59B 106.9 . . ?
C60 C59 H59A 107.2 . . ?
C60 C59 H59B 107.2 . . ?
C27 C15 C14 109.6(7) . . ?
C27 C15 C16 123.7(9) . . ?
C14 C15 C16 126.7(8) . . ?
C79 C91 S4 113.2(6) . . ?
C79 C91 C92 119.9(8) . . ?
C92 C91 S4 126.8(7) . . ?
N4 C33 C34 119.8(8) . . ?
N4 C33 C32 122.9(7) . . ?
C32 C33 C34 117.3(8) . . ?
C79 C80 H80A 109.2 . . ?
C79 C80 H80B 109.2 . . ?
C79 C80 C81 112.2(5) . . ?
H80A C80 H80B 107.9 . . ?
C81 C80 H80A 109.2 . . ?
C81 C80 H80B 109.2 . . ?
C42 C41 H41 121.4 . . ?
C40 C41 C42 117.1(9) . . ?
C40 C41 H41 121.4 . . ?
C14 C13 H13 113.6 . . ?
C8 C13 C14 132.7(10) . . ?
C8 C13 H13 113.6 . . ?
C91 C92 H92 113.0 . . ?
C93 C92 C91 134.1(10) . . ?
C93 C92 H92 113.0 . . ?
C13 C8 C7 127.4(9) . . ?
C13 C8 C9 123.7(10) . . ?
C7 C8 C9 108.9(9) . . ?
C92 C93 C100 127.3(9) . . ?
C92 C93 C94 126.3(9) . . ?
C94 C93 C100 106.3(8) . . ?
C43 C44 H44 110.0 . . ?
C45 C44 C43 108.4(6) . . ?
C45 C44 H44 110.0 . . ?
C51 C44 C43 109.4(8) . . ?
C51 C44 H44 110.0 . . ?
C51 C44 C45 108.9(6) . . ?
F3 C103 C102 118.4(10) . . ?
F3 C103 C104 118.5(10) . . ?
C102 C103 C104 123.0(9) . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.2(4) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C98 C99 C100 110.5(9) . . ?
C98 C99 C101 123.8(9) . . ?
C101 C99 C100 125.7(10) . . ?
C99 C98 C104 120.0(10) . . ?
C99 C98 C94 109.8(8) . . ?
C104 C98 C94 130.2(10) . . ?
O1 C7 C8 128.2(10) . . ?
O1 C7 C6 126.2(11) . . ?
C8 C7 C6 105.6(10) . . ?
F4 C102 C103 117.5(10) . . ?
F4 C102 C101 121.9(11) . . ?
C101 C102 C103 120.6(11) . . ?
C38 C39 Cl1 123.9(8) . . ?
C38 C39 C40 119.7(8) . . ?
C38 C39 F1A 123.9(8) . . ?
C40 C39 Cl1 116.4(7) . . ?
C40 C39 F1A 116.4(7) . . ?
O2 C100 C93 126.5(9) . . ?
O2 C100 C99 127.4(10) . . ?
C99 C100 C93 106.1(8) . . ?
C103 C104 C98 115.9(10) . . ?
C103 C104 H104 122.0 . . ?
C98 C104 H104 122.0 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.3(9) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C98 C94 C93 107.2(8) . . ?
C95 C94 C93 124.0(9) . . ?
C95 C94 C98 128.8(9) . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C45 C46 C47 110.0(4) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C80 C81 H81A 110.2 . . ?
C80 C81 H81B 110.2 . . ?
H81A C81 H81B 108.5 . . ?
C82 C81 C80 107.4(4) . . ?
C82 C81 H81A 110.2 . . ?
C82 C81 H81B 110.2 . . ?
C8 C9 C5 105.2(10) . . ?
C10 C9 C8 129.2(11) . . ?
C10 C9 C5 125.5(11) . . ?
C99 C101 H101 121.7 . . ?
C102 C101 C99 116.6(11) . . ?
C102 C101 H101 121.7 . . ?
C5 C6 C7 109.9(10) . . ?
C5 C6 C1 123.8(11) . . ?
C1 C6 C7 126.3(11) . . ?
C94 C95 C97 120.7(10) . . ?
C94 C95 C96 133.0(9) . . ?
C96 C95 C97 106.1(9) . . ?
C41 C40 F1 119.9(9) . . ?
C41 C40 C39 123.7(9) . . ?
C41 C40 Cl1A 119.9(9) . . ?
C39 C40 F1 116.4(8) . . ?
C39 C40 Cl1A 116.4(8) . . ?
N8 C97 C95 174.8(15) . . ?
C6 C5 C9 110.3(10) . . ?
C6 C5 C4 121.4(12) . . ?
C4 C5 C9 128.3(12) . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 112.0(10) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
N2 C11 C10 177.3(17) . . ?
C9 C10 C11 124.0(13) . . ?
C9 C10 C12 124.6(10) . . ?
C11 C10 C12 111.4(12) . . ?
C44 C51 H51A 109.2 . . ?
C44 C51 H51B 109.2 . . ?
C44 C51 C52 112.2(5) . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 C46 111.4(5) . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
N7 C96 C95 177.2(14) . . ?
C6 C1 H1 122.1 . . ?
C6 C1 C2 115.9(13) . . ?
C2 C1 H1 122.1 . . ?
N1 C12 C10 177.2(17) . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.8(12) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
F5 C3 C4 117.2(15) . . ?
C2 C3 F5 116.3(16) . . ?
C2 C3 C4 126.4(12) . . ?
C5 C4 H4 123.9 . . ?
C3 C4 C5 112.2(13) . . ?
C3 C4 H4 123.9 . . ?
F2 C2 C1 119.4(16) . . ?
F2 C2 C3 120.3(14) . . ?
C3 C2 C1 120.3(14) . . ?
C81 C82 H82A 109.0 . . ?
C81 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
C83 C82 C81 113.0(5) . . ?
C83 C82 H82A 109.0 . . ?
C83 C82 H82B 109.0 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C47 C48 C49 111.4(5) . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
C18 C19 C20 109.4(12) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C60 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
C60 C61 C62 109.2(5) . . ?
C62 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
C19 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 C19 108.0(9) . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
C48 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
C48 C49 C50 109.7(5) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 108.9 . . ?
C49 C50 H50C 109.6 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
C51 C52 C53 108.7(5) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 110.0 . . ?
C53 C52 H52B 110.0 . . ?
C52 C53 H53A 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 C52 109.4(5) . . ?
C54 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
C55 C56 C57 109.3(5) . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
C53 C54 C55 109.2(5) . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
C56 C57 H57A 109.7 . . ?
C56 C57 H57B 109.7 . . ?
C56 C57 C58 109.7(5) . . ?
H57A C57 H57B 108.2 . . ?
C58 C57 H57A 109.7 . . ?
C58 C57 H57B 109.7 . . ?
C56 C55 C54 109.3(5) . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
C54 C55 H55A 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C71 C70 H70A 109.6 . . ?
C71 C70 H70B 109.6 . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
C69 C70 C71 110.3(5) . . ?
H63A C63 H63B 92.0 . . ?
C62 C63 H63A 139.4 . . ?
C62 C63 H63B 108.7 . . ?
C62 C63 C64 109.8(5) . . ?
C64 C63 H63A 94.2 . . ?
C64 C63 H63B 110.1 . . ?
C59 C60 C61 121.5(11) . . ?
C59 C60 H60 94.5 . . ?
C59 C60 C69 106.4(12) . . ?
C61 C60 H60 94.5 . . ?
C61 C60 C69 130.3(14) . . ?
C69 C60 H60 94.5 . . ?
C70 C71 H71A 101.8 . . ?
C70 C71 H71B 109.7 . . ?
H71A C71 H71B 100.3 . . ?
C72 C71 C70 109.3(5) . . ?
C72 C71 H71A 125.0 . . ?
C72 C71 H71B 109.9 . . ?
C61 C62 H62A 110.9 . . ?
C61 C62 H62B 99.8 . . ?
C63 C62 C61 109.4(5) . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 104.6 . . ?
H62A C62 H62B 121.6 . . ?
C70 C69 C60 110.2(5) . . ?
C70 C69 H69A 124.2 . . ?
C70 C69 H69B 110.2 . . ?
C60 C69 H69A 95.1 . . ?
C60 C69 H69B 109.9 . . ?
H69A C69 H69B 105.8 . . ?
C63 C64 H64A 108.4 . . ?
C63 C64 H64B 102.3 . . ?
C63 C64 C65 108.8(5) . . ?
H64A C64 H64B 91.3 . . ?
C65 C64 H64A 138.2 . . ?
C65 C64 H64B 98.9 . . ?
C64 C65 H65A 80.1 . . ?
C64 C65 H65B 148.4 . . ?
H65A C65 H65B 101.7 . . ?
C66 C65 C64 109.1(5) . . ?
C66 C65 H65A 94.8 . . ?
C66 C65 H65B 102.2 . . ?
C71 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C73 C72 C71 109.7(5) . . ?
C73 C72 H72A 109.7 . . ?
C73 C72 H72B 109.7 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.7 . . ?
C67 C68 H68B 109.1 . . ?
C67 C68 H68C 109.6 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C74 H74A 109.4 . . ?
C73 C74 H74B 109.9 . . ?
C73 C74 H74C 109.1 . . ?
C65 C66 H66A 109.8 . . ?
C65 C66 H66B 109.8 . . ?
H66A C66 H66B 108.2 . . ?
C67 C66 C65 109.5(5) . . ?
C67 C66 H66A 109.8 . . ?
C67 C66 H66B 109.8 . . ?
C68 C67 H67A 109.7 . . ?
C68 C67 H67B 109.7 . . ?
C66 C67 C68 109.7(5) . . ?
C66 C67 H67A 109.7 . . ?
C66 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
C72 C73 C74 109.3(5) . . ?
C72 C73 H73A 109.8 . . ?
C72 C73 H73B 109.8 . . ?
C74 C73 H73A 109.8 . . ?
C74 C73 H73B 109.8 . . ?
H73A C73 H73B 108.3 . . ?
H22A C22 H22B 93.3 . . ?
C21 C22 H22A 119.8 . . ?
C21 C22 H22B 107.9 . . ?
C21 C22 C23 110.4(5) . . ?
C23 C22 H22A 115.5 . . ?
C23 C22 H22B 107.6 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 C20 110.1(5) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
C22 C23 C24 108.2(11) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.5(17) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C24 C25 C26 110.6(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
H84A C84 H84B 107.9 . . ?
C83 C84 H84A 109.1 . . ?
C83 C84 H84B 109.1 . . ?
C85 C84 H84A 109.1 . . ?
C85 C84 H84B 109.1 . . ?
C85 C84 C83 112.3(5) . . ?
H86A C86 H86B 108.1 . . ?
C85 C86 H86A 109.6 . . ?
C85 C86 H86B 109.6 . . ?
C87 C86 H86A 109.6 . . ?
C87 C86 H86B 109.6 . . ?
C87 C86 C85 110.5(5) . . ?
H88A C88 H88B 108.2 . . ?
C87 C88 H88A 109.7 . . ?
C87 C88 H88B 109.7 . . ?
C89 C88 H88A 109.7 . . ?
C89 C88 H88B 109.7 . . ?
C89 C88 C87 110.0(5) . . ?
C82 C83 C84 108.3(5) . . ?
C82 C83 H83A 110.0 . . ?
C82 C83 H83B 110.0 . . ?
C84 C83 H83A 110.0 . . ?
C84 C83 H83B 110.0 . . ?
H83A C83 H83B 108.4 . . ?
C84 C85 C86 109.4(5) . . ?
C84 C85 H85A 109.8 . . ?
C84 C85 H85B 109.8 . . ?
C86 C85 H85A 109.8 . . ?
C86 C85 H85B 109.8 . . ?
H85A C85 H85B 108.2 . . ?
C86 C87 C88 110.0(5) . . ?
C86 C87 H87A 109.7 . . ?
C86 C87 H87B 109.7 . . ?
C88 C87 H87A 109.7 . . ?
C88 C87 H87B 109.7 . . ?
H87A C87 H87B 108.2 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
C88 C89 C90 109.8(5) . . ?
C88 C89 H89A 109.7 . . ?
C88 C89 H89B 109.7 . . ?
C90 C89 H89A 109.7 . . ?
C90 C89 H89B 109.7 . . ?
H89A C89 H89B 108.2 . . ?

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
S2 C30 C31 C36 176.1(9) . . . . ?
S2 C30 C31 C32 -10.7(18) . . . . ?
S2 C27 C15 C14 -179.8(8) . . . . ?
S2 C27 C15 C16 -1.7(16) . . . . ?
S3 C76 C75 N5 -178.1(6) . . . . ?
S3 C76 C75 C77 0.3(10) . . . . ?
S4 C77 C75 N5 2.1(19) . . . . ?
S4 C77 C75 C76 -175.7(8) . . . . ?
S4 C77 C78 S3 176.2(5) . . . . ?
S4 C77 C78 C79 0.1(11) . . . . ?
S4 C91 C92 C93 0.0(18) . . . . ?
S1 C28 C27 S2 -178.6(5) . . . . ?
S1 C28 C27 C15 0.4(11) . . . . ?
S1 C14 C15 C27 -2.8(11) . . . . ?
S1 C14 C15 C16 179.3(8) . . . . ?
S1 C14 C13 C8 -1.9(19) . . . . ?
Cl1 C39 C40 F1 -3.2(14) . . . . ?
Cl1 C39 C40 C41 176.7(10) . . . . ?
F3 C103 C102 F4 1.0(16) . . . . ?
F3 C103 C102 C101 -179.4(10) . . . . ?
F3 C103 C104 C98 179.3(9) . . . . ?
F4 C102 C101 C99 -179.2(10) . . . . ?
N6 C36 C31 C30 2.0(11) . . . . ?
N6 C36 C31 C32 -171.9(8) . . . . ?
N6 C29 C28 S1 -2(2) . . . . ?
N6 C29 C28 C27 176.9(10) . . . . ?
N6 C29 C30 S2 -176.7(6) . . . . ?
N6 C29 C30 C31 2.4(11) . . . . ?
N6 C43 C44 C45 -56.5(10) . . . . ?
N6 C43 C44 C51 -175.1(7) . . . . ?
N5 C35 C36 N6 -8.7(18) . . . . ?
N5 C35 C36 C31 170.8(9) . . . . ?
N5 C35 C34 C76 2.9(10) . . . . ?
N5 C35 C34 C33 -178.5(8) . . . . ?
N5 C59 C60 C61 -6(2) . . . . ?
N5 C59 C60 C69 -171.9(10) . . . . ?
N3 C37 C38 C39 178.9(10) . . . . ?
N3 C32 C33 N4 0.9(14) . . . . ?
N3 C32 C33 C34 177.6(8) . . . . ?
N4 C42 C37 N3 -2.0(15) . . . . ?
N4 C42 C37 C38 178.7(9) . . . . ?
N4 C42 C41 C40 -178.9(10) . . . . ?
O1 C7 C6 C5 179.0(12) . . . . ?
O1 C7 C6 C1 1(2) . . . . ?
F5 C3 C4 C5 179.4(11) . . . . ?
F5 C3 C2 F2 2(2) . . . . ?
F5 C3 C2 C1 179.1(11) . . . . ?
C42 N4 C33 C34 -177.8(8) . . . . ?
C42 N4 C33 C32 -1.2(13) . . . . ?
C42 C37 C38 C39 -1.8(15) . . . . ?
C42 C41 C40 F1 -178.1(9) . . . . ?
C42 C41 C40 C39 2.0(18) . . . . ?
C42 C41 C40 Cl1A -178.1(9) . . . . ?
C35 N5 C75 C76 0.6(10) . . . . ?
C35 N5 C75 C77 -177.3(10) . . . . ?
C35 N5 C59 C60 -68.4(17) . . . . ?
C35 C36 C31 C30 -177.6(8) . . . . ?
C35 C36 C31 C32 8.5(14) . . . . ?
C35 C34 C76 S3 176.5(8) . . . . ?
C35 C34 C76 C75 -2.6(10) . . . . ?
C35 C34 C33 N4 -176.5(9) . . . . ?
C35 C34 C33 C32 6.7(14) . . . . ?
C36 N6 C29 C28 178.0(11) . . . . ?
C36 N6 C29 C30 -1.2(11) . . . . ?
C36 N6 C43 C44 -51.7(13) . . . . ?
C36 C35 C34 C76 -177.5(8) . . . . ?
C36 C35 C34 C33 1.1(14) . . . . ?
C36 C31 C32 N3 175.1(9) . . . . ?
C36 C31 C32 C33 -0.6(14) . . . . ?
C34 C35 C36 N6 171.9(9) . . . . ?
C34 C35 C36 C31 -8.6(13) . . . . ?
C34 C76 C75 N5 1.2(10) . . . . ?
C34 C76 C75 C77 179.6(8) . . . . ?
C37 N3 C32 C31 -176.6(8) . . . . ?
C37 N3 C32 C33 -1.0(13) . . . . ?
C37 C42 C41 C40 -0.8(15) . . . . ?
C37 C38 C39 Cl1 -176.9(8) . . . . ?
C37 C38 C39 C40 2.9(17) . . . . ?
C37 C38 C39 F1A -176.9(8) . . . . ?
C29 N6 C36 C35 179.0(10) . . . . ?
C29 N6 C36 C31 -0.5(10) . . . . ?
C29 N6 C43 C44 110.9(10) . . . . ?
C29 C28 C27 S2 2.2(11) . . . . ?
C29 C28 C27 C15 -178.8(9) . . . . ?
C29 C30 C31 C36 -2.7(11) . . . . ?
C29 C30 C31 C32 170.6(9) . . . . ?
C28 S1 C14 C15 2.6(8) . . . . ?
C28 S1 C14 C13 -176.7(10) . . . . ?
C28 C29 C30 S2 3.9(11) . . . . ?
C28 C29 C30 C31 -177.0(8) . . . . ?
C28 C27 C15 C14 1.5(13) . . . . ?
C28 C27 C15 C16 179.5(9) . . . . ?
C30 S2 C27 C28 0.0(8) . . . . ?
C30 S2 C27 C15 -178.8(10) . . . . ?
C30 C29 C28 S1 177.1(9) . . . . ?
C30 C29 C28 C27 -3.9(12) . . . . ?
C30 C31 C32 N3 2.7(16) . . . . ?
C30 C31 C32 C33 -173.0(9) . . . . ?
C31 C32 C33 N4 176.6(9) . . . . ?
C31 C32 C33 C34 -6.8(13) . . . . ?
C79 C91 C92 C93 179.0(11) . . . . ?
C79 C80 C81 C82 -169.0(9) . . . . ?
C76 S3 C78 C79 176.3(10) . . . . ?
C76 S3 C78 C77 0.9(8) . . . . ?
C76 C34 C33 N4 1.8(15) . . . . ?
C76 C34 C33 C32 -175.0(9) . . . . ?
C77 S4 C91 C79 3.7(8) . . . . ?
C77 S4 C91 C92 -177.2(9) . . . . ?
C43 N6 C36 C35 -16.5(17) . . . . ?
C43 N6 C36 C31 164.0(9) . . . . ?
C43 N6 C29 C28 11.8(17) . . . . ?
C43 N6 C29 C30 -167.4(8) . . . . ?
C43 C44 C45 C46 171.1(8) . . . . ?
C43 C44 C51 C52 -61.0(14) . . . . ?
C38 C39 C40 F1 177.0(9) . . . . ?
C38 C39 C40 C41 -3.1(19) . . . . ?
C38 C39 C40 Cl1A 177.0(9) . . . . ?
C75 N5 C35 C36 178.4(9) . . . . ?
C75 N5 C35 C34 -2.2(10) . . . . ?
C75 N5 C59 C60 83.6(15) . . . . ?
C75 C77 C78 S3 -0.9(10) . . . . ?
C75 C77 C78 C79 -177.1(8) . . . . ?
C27 S2 C30 C29 -2.2(8) . . . . ?
C27 S2 C30 C31 179.1(12) . . . . ?
C27 C15 C16 C17 103.1(12) . . . . ?
C78 S3 C76 C34 -179.7(11) . . . . ?
C78 S3 C76 C75 -0.7(7) . . . . ?
C78 C79 C91 S4 -4.3(10) . . . . ?
C78 C79 C91 C92 176.6(9) . . . . ?
C78 C79 C80 C81 103.3(11) . . . . ?
C78 C77 C75 N5 178.2(10) . . . . ?
C78 C77 C75 C76 0.4(11) . . . . ?
C14 S1 C28 C29 177.3(11) . . . . ?
C14 S1 C28 C27 -1.7(8) . . . . ?
C14 C15 C16 C17 -79.2(14) . . . . ?
C14 C13 C8 C7 -3(2) . . . . ?
C14 C13 C8 C9 177.1(11) . . . . ?
C32 N3 C37 C42 1.5(13) . . . . ?
C32 N3 C37 C38 -179.2(9) . . . . ?
C59 N5 C35 C36 -26.9(16) . . . . ?
C59 N5 C35 C34 152.6(10) . . . . ?
C59 N5 C75 C76 -156.9(9) . . . . ?
C59 N5 C75 C77 25.2(16) . . . . ?
C59 C60 C69 C70 69.2(18) . . . . ?
C15 C14 C13 C8 178.9(11) . . . . ?
C15 C16 C17 C18 -179.1(10) . . . . ?
C91 S4 C77 C75 174.0(11) . . . . ?
C91 S4 C77 C78 -2.1(8) . . . . ?
C91 C79 C78 S3 -172.6(8) . . . . ?
C91 C79 C78 C77 2.7(12) . . . . ?
C91 C79 C80 C81 -92.2(11) . . . . ?
C91 C92 C93 C100 2(2) . . . . ?
C91 C92 C93 C94 179.6(11) . . . . ?
C33 N4 C42 C37 1.8(13) . . . . ?
C33 N4 C42 C41 179.8(9) . . . . ?
C33 C34 C76 S3 -1.9(17) . . . . ?
C33 C34 C76 C75 178.9(9) . . . . ?
C80 C79 C78 S3 -5.9(14) . . . . ?
C80 C79 C78 C77 169.5(7) . . . . ?
C80 C79 C91 S4 -170.6(6) . . . . ?
C80 C79 C91 C92 10.3(14) . . . . ?
C80 C81 C82 C83 -171.6(11) . . . . ?
C41 C42 C37 N3 180.0(9) . . . . ?
C41 C42 C37 C38 0.7(14) . . . . ?
C13 C14 C15 C27 176.5(9) . . . . ?
C13 C14 C15 C16 -1.4(16) . . . . ?
C13 C8 C7 O1 3(2) . . . . ?
C13 C8 C7 C6 -176.7(11) . . . . ?
C13 C8 C9 C5 175.6(11) . . . . ?
C13 C8 C9 C10 -10(2) . . . . ?
C92 C93 C100 O2 -4.1(19) . . . . ?
C92 C93 C100 C99 178.0(10) . . . . ?
C92 C93 C94 C98 -179.2(10) . . . . ?
C92 C93 C94 C95 1.9(19) . . . . ?
C8 C7 C6 C5 -0.9(13) . . . . ?
C8 C7 C6 C1 -179.1(11) . . . . ?
C8 C9 C5 C6 4.1(13) . . . . ?
C8 C9 C5 C4 -179.0(11) . . . . ?
C8 C9 C10 C11 -179.4(12) . . . . ?
C8 C9 C10 C12 -2(2) . . . . ?
C93 C94 C95 C97 176.6(11) . . . . ?
C93 C94 C95 C96 1(2) . . . . ?
C44 C45 C46 C47 -177.2(8) . . . . ?
C44 C51 C52 C53 180.0(13) . . . . ?
C103 C102 C101 C99 1.2(17) . . . . ?
C45 C44 C51 C52 -179.3(11) . . . . ?
C45 C46 C47 C48 -175.7(8) . . . . ?
C99 C98 C104 C103 -1.2(15) . . . . ?
C99 C98 C94 C93 2.1(12) . . . . ?
C99 C98 C94 C95 -179.1(13) . . . . ?
C98 C99 C100 O2 -176.6(12) . . . . ?
C98 C99 C100 C93 1.4(12) . . . . ?
C98 C99 C101 C102 -1.1(16) . . . . ?
C98 C94 C95 C97 -2(2) . . . . ?
C98 C94 C95 C96 -177.3(14) . . . . ?
C7 C8 C9 C5 -4.6(12) . . . . ?
C7 C8 C9 C10 170.2(13) . . . . ?
C7 C6 C5 C9 -2.0(14) . . . . ?
C7 C6 C5 C4 -179.2(10) . . . . ?
C7 C6 C1 C2 177.7(12) . . . . ?
C102 C103 C104 C98 1.4(17) . . . . ?
C100 C93 C94 C98 -1.2(11) . . . . ?
C100 C93 C94 C95 179.9(12) . . . . ?
C100 C99 C98 C104 179.5(9) . . . . ?
C100 C99 C98 C94 -2.2(12) . . . . ?
C100 C99 C101 C102 -179.1(10) . . . . ?
C104 C103 C102 F4 178.9(10) . . . . ?
C104 C103 C102 C101 -1.4(18) . . . . ?
C104 C98 C94 C93 -179.7(10) . . . . ?
C104 C98 C94 C95 -1(2) . . . . ?
C16 C17 C18 C19 178.0(12) . . . . ?
C94 C93 C100 O2 177.9(11) . . . . ?
C94 C93 C100 C99 0.0(11) . . . . ?
C94 C98 C104 C103 -179.2(11) . . . . ?
C46 C47 C48 C49 -78.0(12) . . . . ?
C81 C82 C83 C84 160.8(11) . . . . ?
C9 C8 C7 O1 -176.4(12) . . . . ?
C9 C8 C7 C6 3.5(12) . . . . ?
C9 C5 C4 C3 -176.9(12) . . . . ?
C101 C99 C98 C104 1.1(17) . . . . ?
C101 C99 C98 C94 179.5(10) . . . . ?
C101 C99 C100 O2 1.7(19) . . . . ?
C101 C99 C100 C93 179.6(10) . . . . ?
C6 C5 C4 C3 -0.2(17) . . . . ?
C6 C1 C2 F2 -179.7(11) . . . . ?
C6 C1 C2 C3 3(2) . . . . ?
C5 C9 C10 C11 -6(2) . . . . ?
C5 C9 C10 C12 172.0(13) . . . . ?
C5 C6 C1 C2 -0.3(19) . . . . ?
C17 C18 C19 C20 177.2(12) . . . . ?
C10 C9 C5 C6 -170.9(12) . . . . ?
C10 C9 C5 C4 6(2) . . . . ?
C51 C44 C45 C46 -70.0(11) . . . . ?
C51 C52 C53 C54 166.0(13) . . . . ?
C47 C48 C49 C50 -164.1(13) . . . . ?
C1 C6 C5 C9 176.2(11) . . . . ?
C1 C6 C5 C4 -0.9(19) . . . . ?
C18 C19 C20 C21 -171.0(11) . . . . ?
C4 C3 C2 F2 178.1(13) . . . . ?
C4 C3 C2 C1 -4(2) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C19 C20 C21 C22 -85.6(15) . . . . ?
C61 C60 C69 C70 -95(2) . . . . ?
F1A C39 C40 C41 176.7(10) . . . . ?
F1A C39 C40 Cl1A -3.2(14) . . . . ?
C52 C53 C54 C55 118.8(12) . . . . ?
C53 C54 C55 C56 -76(2) . . . . ?
C57 C56 C55 C54 -161.9(16) . . . . ?
C55 C56 C57 C58 -130(2) . . . . ?
C70 C71 C72 C73 -168(2) . . . . ?
C63 C64 C65 C66 162.7(14) . . . . ?
C60 C61 C62 C63 -54(2) . . . . ?
C71 C70 C69 C60 166.5(19) . . . . ?
C71 C72 C73 C74 -174(2) . . . . ?
C62 C61 C60 C59 163.2(14) . . . . ?
C62 C61 C60 C69 -35(2) . . . . ?
C62 C63 C64 C65 -96(2) . . . . ?
C69 C70 C71 C72 -174(2) . . . . ?
C64 C63 C62 C61 152.1(10) . . . . ?
C64 C65 C66 C67 82(2) . . . . ?
C65 C66 C67 C68 67(3) . . . . ?
C22 C23 C24 C25 163(2) . . . . ?
C21 C22 C23 C24 177.4(19) . . . . ?
C23 C22 C21 C20 -170.8(16) . . . . ?
C23 C24 C25 C26 178(2) . . . . ?
C83 C84 C85 C86 -163.8(14) . . . . ?
C85 C84 C83 C82 147.6(15) . . . . ?
C85 C86 C87 C88 179(2) . . . . ?
C87 C86 C85 C84 -151.5(19) . . . . ?
C87 C88 C89 C90 174(3) . . . . ?
C89 C88 C87 C86 166(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
_vrf_PLAT082_220922li_lidz171478_0m 
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: Due to poor crystallinity and weak diffraction.
;
_vrf_PLAT084_220922li_lidz171478_0m 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: Due to poor crystallinity and weak diffraction.
;
_vrf_PLAT220_220922li_lidz171478_0m 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.5 Ratio
RESPONSE: This Level B alert results from the presence of highly flexible carbon chains.  
This gives rise to larger values of Ueq for the carbon atoms in the structure.
;
_vrf_PLAT340_220922li_lidz171478_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01806 Ang.
RESPONSE: Due to poor crystallinity and weak diffraction.
;
# start Validation Reply Form
_vrf_PLAT910_220922li_lidz171478_0m 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).        112 Note
RESPONSE: A full set of data was collected, however the scans with  
significant errors were excluded in the SCALE process. This is due to  
poor crystallinity and weak diffraction.
;
####################################################################### 
# 
# 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_221104li_lidz319366_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2291653'
loop_
_audit_author_name
_audit_author_address
'Huazhe Liang'
;Nankai University
China
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H120 Br F5 N8 O2 S4'
_chemical_formula_sum            'C104 H120 Br F5 N8 O2 S4'
_chemical_formula_weight         1817.22
_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 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   15.5041(10)
_cell_length_b                   17.1702(12)
_cell_length_c                   19.2705(12)
_cell_angle_alpha                96.957(3)
_cell_angle_beta                 102.674(2)
_cell_angle_gamma                102.055(3)
_cell_volume                     4819.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      54.10
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8269.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64080
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.907
_diffrn_reflns_theta_min         2.325
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.23
_diffrn_source_power             0.1554533
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9492
_reflns_number_total             17608
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.731
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         17608
_refine_ls_number_restraints     549
_refine_ls_R_factor_all          0.2030
_refine_ls_R_factor_gt           0.1454
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3259
_refine_ls_wR_factor_ref         0.3514
_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. Shared sites
{Br1, F5A}
{F5, Br1A}
3. Restrained distances
 C81-C80 = C82-C81 = C83-C82 = C84-C83 = C85-C84 = C86-C85 = C87-C86 = C88-C87
 = C88-C89 = C90-C89 = C90-C91
 1.5 with sigma of 0.005
 C16-C15 = C17-C16 = C18-C17 = C19-C18 = C20-C19 = C21-C20 = C21-C22 = C22-C23
 = C24-C23 = C25-C24 = C26-C25
 1.5 with sigma of 0.005
 C59-C58 = C57-C58
 1.5 with sigma of 0.005
 C45-C52 = C53-C52 = C54-C53 = C54-C55 = C55-C56 = C57-C56 = C57-C58 = C59-C58
 1.5 with sigma of 0.005
 C45-C46 = C47-C46 = C48-C47 = C48-C49 = C50-C49 = C50-C51
 1.5 with sigma of 0.005
 C61-C70 = C71-C70 = C72-C71 = C73-C72 = C74-C73 = C75-C74
 1.5 with sigma of 0.005
 C62-C61 = C63-C62 = C63-C64 = C65-C64 = C66-C65 = C67-C66 = C68-C67 = C69-C68
 1.5 with sigma of 0.005
 C53-C52
 1.5 with sigma of 0.005
 C45-C52
 1.5 with sigma of 0.005
 C54-C53
 1.5 with sigma of 0.005
 C57-C59
 2.5 with sigma of 0.005
 C24-C26
 2.5 with sigma of 0.005
 C89-C91
 2.5 with sigma of 0.005
 C58-C56
 2.5 with sigma of 0.005
 C48-C50
 2.5 with sigma of 0.005
 C46-C48
 2.5 with sigma of 0.005
 C67-C69
 2.5 with sigma of 0.005
 C70-C72
 2.5 with sigma of 0.005
 C72-C74
 2.5 with sigma of 0.005
 C62-C64
 2.5 with sigma of 0.005
 C61-C71
 2.5 with sigma of 0.005
 C61-C63
 2.5 with sigma of 0.005
 C71-C73
 2.5 with sigma of 0.005
 C64-C66
 2.5 with sigma of 0.005
 C73-C75
 2.5 with sigma of 0.005
 C65-C67
 2.5 with sigma of 0.005
 C63-C65
 2.5 with sigma of 0.005
 C66-C68
 2.5 with sigma of 0.005
 C47-C49
 2.5 with sigma of 0.005
 C45-C47
 2.5 with sigma of 0.005
 C49-C51
 2.5 with sigma of 0.005
 C20-C22
 2.5 with sigma of 0.005
 C22-C24
 2.5 with sigma of 0.005
 C15-C17
 2.5 with sigma of 0.005
 C21-C23
 2.5 with sigma of 0.005
 C23-C25
 2.5 with sigma of 0.005
 C18-C20
 2.5 with sigma of 0.005
 C17-C19
 2.5 with sigma of 0.005
 C21-C19
 2.5 with sigma of 0.005
 C16-C18
 2.5 with sigma of 0.005
 C80-C82
 2.5 with sigma of 0.005
 C86-C88
 2.5 with sigma of 0.005
 C88-C90
 2.5 with sigma of 0.005
 C81-C83
 2.5 with sigma of 0.005
 C82-C84
 2.5 with sigma of 0.005
 C87-C89
 2.5 with sigma of 0.005
 C84-C86
 2.5 with sigma of 0.005
 C83-C85
 2.5 with sigma of 0.005
 C85-C87
 2.5 with sigma of 0.005
 C55-C57
 2.5 with sigma of 0.005
 C54-C56
 2.5 with sigma of 0.005
 C45-C53
 2.5 with sigma of 0.005
 C52-C54
 2.5 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C46 \\sim C52 \\sim C55 \\sim C50 \\sim C53 \\sim C48 \\sim C54 \\sim C51 \\sim
C49 \\sim C47 \\sim C56 \\sim C57 \\sim C58 \\sim C43 \\sim C45 \\sim C59:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C23 \\sim C26 \\sim
C22 \\sim C24 \\sim C25: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C89 \\sim
C88 \\sim C91 \\sim C90: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C60 \\sim C70 \\sim C71 \\sim C61 \\sim C72 \\sim C62 \\sim C73 \\sim C64 \\sim
C63 \\sim C65 \\sim C66 \\sim C74 \\sim C68 \\sim C67 \\sim C69 \\sim C75:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C43 \\sim C45: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.014 within 2A
Uanis(C43) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.015 and sigma for
terminal atoms of 0.03
Uanis(Br1) = Uanis(F5A)
Uanis(F5) = Uanis(Br1A)
5. Others
 Sof(F5A)=Sof(Br1A)=1-FVAR(1)
 Sof(Br1)=Sof(F5)=FVAR(1)
6.a Riding coordinates:
 C43(H43A,H43B), C60(H60A,H60B), C52(H52A,H52B), C86(H86A,H86B), C21(H21A,
 H21B), C23(H23A,H23B), C26(H26A,H26B,H26C), C48(H48A,H48B), C59(H59A,H59B,
 H59C), C65(H65A,H65B), C66(H66A,H66B), C75(H75A,H75B,H75C), C87(H87A,H87B),
 C89(H89A,H89B), C88(H88A,H88B), C91(H91A,H91B,H91C)
6.b Ternary CH refined with riding coordinates:
 C61(H61), C45(H45)
6.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C70(H70A,H70B), C81(H81A,H81B), C71(H71A,
 H71B), C18(H18A,H18B), C72(H72A,H72B), C82(H82A,H82B), C62(H62A,H62B),
 C19(H19A,H19B), C73(H73A,H73B), C83(H83A,H83B), C46(H46A,H46B), C84(H84A,H84B),
  C20(H20A,H20B), C64(H64A,H64B), C85(H85A,H85B), C55(H55A,H55B), C50(H50A,
 H50B), C53(H53A,H53B), C54(H54A,H54B), C49(H49A,H49B), C47(H47A,H47B),
 C56(H56A,H56B), C57(H57A,H57B), C63(H63A,H63B), C74(H74A,H74B), C68(H68A,H68B),
  C67(H67A,H67B), C58(H58A,H58B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,
 H25B), C90(H90A,H90B)
6.d Aromatic/amide H refined with riding coordinates:
 C39(H39), C6(H6), C13(H13), C42(H42), C93(H93), C3(H3), C105(H105), C102(H102)
6.e Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C69(H69A,H69B,H69C)
;
_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
Br1 Br 0.94102(10) 0.40061(11) 0.38189(9) 0.0847(7) Uani 0.542(4) 1 d . . P A 1
S2 S 0.41037(14) 0.54388(14) 0.38709(12) 0.0679(6) Uani 1 1 d . . . . .
S3 S 0.92561(14) 0.69822(14) 0.69974(12) 0.0693(6) Uani 1 1 d . . . . .
F5 F 0.74167(14) 0.32950(19) 0.27709(13) 0.1400(15) Uani 0.542(4) 1 d . . P A 1
S4 S 0.84958(15) 0.81822(15) 0.87214(13) 0.0742(7) Uani 1 1 d . . . . .
S1 S 0.25513(14) 0.68186(15) 0.47882(13) 0.0724(7) Uani 1 1 d . . . . .
N6 N 0.8017(4) 0.5809(4) 0.5372(4) 0.0615(18) Uani 1 1 d . . . . .
F1 F -0.1799(5) 0.8305(4) 0.5518(4) 0.114(2) Uani 1 1 d . . . . .
F2 F -0.3075(4) 0.7481(4) 0.4354(4) 0.114(2) Uani 1 1 d . . . . .
O2 O 0.8497(5) 0.8964(5) 1.0003(4) 0.104(3) Uani 1 1 d . . . . .
N4 N 0.6879(4) 0.7337(4) 0.6972(4) 0.0663(19) Uani 1 1 d . . . . .
N3 N 0.4954(4) 0.6941(4) 0.5677(4) 0.0633(18) Uani 1 1 d . . . . .
N5 N 0.6263(5) 0.5253(4) 0.4367(4) 0.0667(19) Uani 1 1 d . . . . .
O1 O 0.1126(5) 0.7377(5) 0.5029(4) 0.103(3) Uani 1 1 d . . . . .
C30 C 0.4786(5) 0.6007(5) 0.4673(4) 0.061(2) Uani 1 1 d . . . . .
C28 C 0.3455(5) 0.6430(5) 0.4652(5) 0.064(2) Uani 1 1 d . . . . .
C31 C 0.5676(5) 0.6138(5) 0.5097(4) 0.058(2) Uani 1 1 d . . . . .
C76 C 0.7791(5) 0.7357(5) 0.7233(5) 0.064(2) Uani 1 1 d . . . . .
C29 C 0.4358(5) 0.6510(5) 0.5023(5) 0.063(2) Uani 1 1 d . . . . .
F3 F 1.0423(7) 1.0949(5) 1.3185(3) 0.152(3) Uani 1 1 d . . . . .
F4 F 0.8661(7) 1.0664(6) 1.2541(4) 0.166(4) Uani 1 1 d . . . . .
C78 C 0.8453(5) 0.7671(5) 0.7898(5) 0.066(2) Uani 1 1 d . . . . .
C38 C 0.7855(5) 0.5246(5) 0.4764(5) 0.065(2) Uani 1 1 d . . . . .
C33 C 0.6607(5) 0.6900(5) 0.6270(4) 0.060(2) Uani 1 1 d . . . . .
C27 C 0.3203(6) 0.5861(5) 0.4017(5) 0.064(2) Uani 1 1 d . . . . .
C37 C 0.6987(5) 0.4969(5) 0.4278(5) 0.065(2) Uani 1 1 d . . . . .
C32 C 0.5768(5) 0.6693(5) 0.5728(5) 0.062(2) Uani 1 1 d . . . . .
C35 C 0.7284(6) 0.6071(5) 0.5460(4) 0.061(2) Uani 1 1 d . . . . .
C36 C 0.6418(5) 0.5795(5) 0.4963(4) 0.061(2) Uani 1 1 d . . . . .
C79 C 0.9293(5) 0.7524(5) 0.7850(5) 0.067(2) Uani 1 1 d . . . . .
C77 C 0.8100(5) 0.6957(5) 0.6720(4) 0.063(2) Uani 1 1 d . . . . .
C80 C 0.9995(5) 0.7852(5) 0.8468(5) 0.075(3) Uani 1 1 d D . . . .
C34 C 0.7362(5) 0.6625(5) 0.6114(5) 0.063(2) Uani 1 1 d . . . . .
C15 C 0.2301(5) 0.5705(5) 0.3631(3) 0.066(2) Uani 1 1 d D . . . .
C39 C 0.8582(6) 0.4948(6) 0.4622(5) 0.074(3) Uani 1 1 d . . . . .
H39 H 0.916910 0.513873 0.494610 0.089 Uiso 1 1 calc R U . . .
C92 C 0.9661(6) 0.8247(6) 0.9009(5) 0.074(3) Uani 1 1 d . . . . .
C5 C -0.1141(6) 0.6810(6) 0.4006(6) 0.077(3) Uani 1 1 d . . . . .
C16 C 0.1879(7) 0.5062(5) 0.2972(3) 0.096(3) Uani 1 1 d D U . . .
H16A H 0.223808 0.464759 0.298117 0.115 Uiso 1 1 calc R U . . .
H16B H 0.125488 0.479491 0.298833 0.115 Uiso 1 1 calc R U . . .
C7 C -0.0715(6) 0.6303(6) 0.3555(5) 0.076(3) Uani 1 1 d . . . . .
C6 C -0.2027(6) 0.6891(7) 0.3914(6) 0.087(3) Uani 1 1 d . . . . .
H6 H -0.249503 0.660193 0.350336 0.104 Uiso 1 1 calc R U . . .
C14 C 0.1825(6) 0.6181(6) 0.3994(5) 0.073(2) Uani 1 1 d . . . . .
C43 C 0.4813(12) 0.7700(10) 0.6035(9) 0.171(5) Uani 1 1 d . U . . .
H43A H 0.416432 0.758625 0.604619 0.205 Uiso 1 1 d R U . . .
H43B H 0.498032 0.778405 0.656909 0.205 Uiso 1 1 d R U . . .
C101 C 0.9240(8) 0.9193(7) 1.0399(6) 0.090(3) Uani 1 1 d . . . . .
C1 C -0.2202(7) 0.7397(7) 0.4429(7) 0.088(3) Uani 1 1 d . . . . .
C13 C 0.0890(6) 0.6126(6) 0.3712(5) 0.071(2) Uani 1 1 d . . . . .
H13 H 0.064699 0.576710 0.326309 0.085 Uiso 1 1 calc R U . . .
C2 C -0.1555(8) 0.7818(7) 0.5022(7) 0.093(3) Uani 1 1 d . . . . .
C8 C 0.0254(6) 0.6464(6) 0.3931(5) 0.073(2) Uani 1 1 d . . . . .
C9 C 0.0408(6) 0.7080(6) 0.4586(6) 0.078(3) Uani 1 1 d . . . . .
C17 C 0.1834(8) 0.5382(5) 0.2278(3) 0.108(3) Uani 1 1 d D U . . .
H17A H 0.244334 0.571266 0.228928 0.129 Uiso 1 1 calc R U . . .
H17B H 0.140577 0.573872 0.223654 0.129 Uiso 1 1 calc R U . . .
C42 C 0.6864(6) 0.4382(6) 0.3669(5) 0.083(3) Uani 1 1 d . . . . .
H42 H 0.627972 0.419220 0.334052 0.100 Uiso 1 1 calc R U . . .
C40 C 0.8457(6) 0.4380(6) 0.4018(5) 0.082(3) Uani 1 1 d . . . . .
C60 C 0.6343(8) 0.7573(8) 0.7461(7) 0.120(3) Uani 1 1 d . U . . .
H60A H 0.616828 0.807526 0.734916 0.143 Uiso 1 1 d R U . . .
H60B H 0.678208 0.786476 0.791946 0.143 Uiso 1 1 d R U . . .
C10 C -0.1175(6) 0.5824(7) 0.2906(6) 0.091(3) Uani 1 1 d . . . . .
C4 C -0.0475(6) 0.7248(6) 0.4609(5) 0.075(3) Uani 1 1 d . . . . .
C94 C 1.0125(7) 0.9090(6) 1.0280(5) 0.084(3) Uani 1 1 d . . . . .
C93 C 1.0250(7) 0.8653(6) 0.9677(5) 0.085(3) Uani 1 1 d . . . . .
H93 H 1.086273 0.861867 0.972190 0.102 Uiso 1 1 calc R U . . .
C41 C 0.7577(7) 0.4078(7) 0.3544(6) 0.093(3) Uani 1 1 d . . . . .
C100 C 0.9456(9) 0.9665(7) 1.1147(6) 0.098(4) Uani 1 1 d . . . . .
C70 C 0.6075(6) 0.6233(6) 0.7836(7) 0.133(3) Uani 1 1 d D U . . .
H70A H 0.650604 0.640373 0.831965 0.160 Uiso 1 1 calc R U . . .
H70B H 0.642744 0.610760 0.748483 0.160 Uiso 1 1 calc R U . . .
C3 C -0.0646(7) 0.7771(7) 0.5151(6) 0.087(3) Uani 1 1 d . . . . .
H3 H -0.018845 0.806546 0.556590 0.105 Uiso 1 1 calc R U . . .
C81 C 1.0952(6) 0.7767(7) 0.8534(7) 0.156(5) Uani 1 1 d D U . . .
H81A H 1.138246 0.827688 0.880844 0.187 Uiso 1 1 calc R U . . .
H81B H 1.105775 0.768143 0.804482 0.187 Uiso 1 1 calc R U . . .
C12 C -0.0776(8) 0.5366(9) 0.2447(7) 0.114(5) Uani 1 1 d . . . . .
N2 N -0.0457(7) 0.5026(9) 0.2056(7) 0.155(6) Uani 1 1 d . . . . .
N8 N 1.2961(8) 1.0441(7) 1.2179(6) 0.137(5) Uani 1 1 d . . . . .
C99 C 1.0388(9) 0.9838(7) 1.1461(6) 0.095(3) Uani 1 1 d . . . . .
N1 N -0.2888(7) 0.5590(8) 0.2330(6) 0.144(5) Uani 1 1 d . . . . .
C96 C 1.1774(8) 0.9647(8) 1.1002(7) 0.109(4) Uani 1 1 d . . . . .
C98 C 1.2447(9) 1.0090(8) 1.1680(7) 0.121(5) Uani 1 1 d . . . . .
C105 C 1.0736(10) 1.0277(7) 1.2170(6) 0.109(4) Uani 1 1 d . . . . .
H105 H 1.136831 1.040505 1.240255 0.130 Uiso 1 1 calc R U . . .
C104 C 1.0121(14) 1.0509(8) 1.2506(7) 0.125(6) Uani 1 1 d . . . . .
C71 C 0.5391(6) 0.5478(6) 0.7841(8) 0.142(3) Uani 1 1 d D U . . .
H71A H 0.497863 0.528536 0.735166 0.171 Uiso 1 1 calc R U . . .
H71B H 0.501718 0.560376 0.817609 0.171 Uiso 1 1 calc R U . . .
C11 C -0.2099(8) 0.5701(9) 0.2584(7) 0.111(4) Uani 1 1 d . . . . .
C95 C 1.0858(8) 0.9522(7) 1.0925(6) 0.094(3) Uani 1 1 d . . . . .
C18 C 0.1528(9) 0.4721(6) 0.1624(3) 0.134(3) Uani 1 1 d D U . . .
H18A H 0.196696 0.437468 0.165784 0.160 Uiso 1 1 calc R U . . .
H18B H 0.092721 0.438012 0.162096 0.160 Uiso 1 1 calc R U . . .
N7 N 1.2574(8) 0.9263(11) 1.0024(8) 0.184(8) Uani 1 1 d . . . . .
C102 C 0.8840(10) 0.9931(8) 1.1480(6) 0.115(4) Uani 1 1 d . . . . .
H102 H 0.820587 0.981438 1.125740 0.138 Uiso 1 1 calc R U . . .
C61 C 0.5679(7) 0.6923(5) 0.7649(5) 0.136(3) Uani 1 1 d D U . . .
H61 H 0.521121 0.669134 0.718236 0.163 Uiso 1 1 calc R U . . .
C103 C 0.9232(13) 1.0387(9) 1.2174(7) 0.121(5) Uani 1 1 d . . . . .
C72 C 0.5829(7) 0.4817(6) 0.8069(8) 0.157(3) Uani 1 1 d D U . . .
H72A H 0.617719 0.467534 0.771932 0.188 Uiso 1 1 calc R U . . .
H72B H 0.626661 0.502306 0.854659 0.188 Uiso 1 1 calc R U . . .
C97 C 1.2227(9) 0.9444(10) 1.0451(9) 0.137(6) Uani 1 1 d . . . . .
C82 C 1.1146(6) 0.7076(7) 0.8906(8) 0.173(4) Uani 1 1 d D U . . .
H82A H 1.094173 0.710985 0.935807 0.208 Uiso 1 1 calc R U . . .
H82B H 1.079402 0.655800 0.858968 0.208 Uiso 1 1 calc R U . . .
C62 C 0.5163(7) 0.7272(10) 0.8126(6) 0.161(3) Uani 1 1 d D U . . .
H62A H 0.471873 0.682369 0.822815 0.193 Uiso 1 1 calc R U . . .
H62B H 0.481441 0.761352 0.786207 0.193 Uiso 1 1 calc R U . . .
C19 C 0.1455(10) 0.5043(6) 0.0930(4) 0.168(3) Uani 1 1 d D U . . .
H19A H 0.111038 0.546710 0.093941 0.201 Uiso 1 1 calc R U . . .
H19B H 0.207545 0.530053 0.089666 0.201 Uiso 1 1 calc R U . . .
C73 C 0.5168(9) 0.4069(6) 0.8117(6) 0.181(4) Uani 1 1 d D U . . .
H73A H 0.472566 0.422530 0.837377 0.217 Uiso 1 1 calc R U . . .
H73B H 0.550238 0.373769 0.840742 0.217 Uiso 1 1 calc R U . . .
C83 C 1.2139(6) 0.7088(7) 0.9079(10) 0.199(4) Uani 1 1 d D U . . .
H83A H 1.247986 0.757778 0.943841 0.239 Uiso 1 1 calc R U . . .
H83B H 1.235756 0.712484 0.863492 0.239 Uiso 1 1 calc R U . . .
C46 C 0.5930(12) 0.8664(11) 0.5585(13) 0.279(6) Uani 1 1 d D U . . .
H46A H 0.592425 0.831374 0.513530 0.335 Uiso 1 1 calc R U . . .
H46B H 0.638466 0.855217 0.598427 0.335 Uiso 1 1 calc R U . . .
C84 C 1.2349(7) 0.6358(9) 0.9369(11) 0.226(5) Uani 1 1 d D U . . .
H84A H 1.192111 0.586456 0.906160 0.271 Uiso 1 1 calc R U . . .
H84B H 1.225646 0.638054 0.986284 0.271 Uiso 1 1 calc R U . . .
C52 C 0.4682(10) 0.9105(11) 0.6104(12) 0.262(6) Uani 1 1 d D U . . .
H52A H 0.490071 0.955612 0.586113 0.314 Uiso 1 1 d R U . . .
H52B H 0.488111 0.913712 0.663283 0.314 Uiso 1 1 d R U . . .
C20 C 0.1000(9) 0.4416(9) 0.0271(4) 0.202(4) Uani 1 1 d D U . . .
H20A H 0.091276 0.468671 -0.015490 0.242 Uiso 1 1 calc R U . . .
H20B H 0.038912 0.414373 0.031380 0.242 Uiso 1 1 calc R U . . .
C64 C 0.5194(8) 0.8146(11) 0.9271(7) 0.218(4) Uani 1 1 d D U . . .
H64A H 0.481722 0.843949 0.896808 0.261 Uiso 1 1 calc R U . . .
H64B H 0.477655 0.771194 0.941577 0.261 Uiso 1 1 calc R U . . .
C85 C 1.3311(9) 0.6306(10) 0.9392(11) 0.252(5) Uani 1 1 d D U . . .
H85A H 1.334098 0.608125 0.890224 0.302 Uiso 1 1 calc R U . . .
H85B H 1.371521 0.685891 0.952926 0.302 Uiso 1 1 calc R U . . .
C86 C 1.3657(11) 0.5796(9) 0.9909(7) 0.280(5) Uani 1 1 d D U . . .
H86A H 1.387131 0.621018 1.035429 0.335 Uiso 1 1 d R U . . .
H86B H 1.314221 0.551298 1.008329 0.335 Uiso 1 1 d R U . . .
F5A F 0.94102(10) 0.40061(11) 0.38189(9) 0.0847(7) Uani 0.458(4) 1 d . . P A 2
Br1A Br 0.74167(14) 0.32950(19) 0.27709(13) 0.1400(15) Uani 0.458(4) 1 d . . P
A 2
C21 C 0.1513(12) 0.3789(10) 0.0145(6) 0.234(4) Uani 1 1 d D U . . .
H21A H 0.145307 0.342823 0.050488 0.281 Uiso 1 1 d R U . . .
H21B H 0.217957 0.402043 0.030638 0.281 Uiso 1 1 d R U . . .
C23 C 0.1759(13) 0.2757(11) -0.0770(6) 0.284(5) Uani 1 1 d D U . . .
H23A H 0.227100 0.294249 -0.033184 0.341 Uiso 1 1 d R U . . .
H23B H 0.155960 0.225879 -0.057744 0.341 Uiso 1 1 d R U . . .
C26 C 0.2118(14) 0.1711(16) -0.2525(9) 0.330(8) Uani 1 1 d D U . . .
H26A H 0.212901 0.215266 -0.280334 0.496 Uiso 1 1 d R U . . .
H26B H 0.152041 0.132596 -0.268954 0.496 Uiso 1 1 d R U . . .
H26C H 0.259241 0.143496 -0.259454 0.496 Uiso 1 1 d R U . . .
C55 C 0.2381(15) 0.9615(13) 0.5729(17) 0.372(8) Uani 1 1 d D U . . .
H55A H 0.201395 0.912262 0.583991 0.446 Uiso 1 1 calc R U . . .
H55B H 0.232149 0.953056 0.520116 0.446 Uiso 1 1 calc R U . . .
C50 C 0.6272(16) 1.1508(14) 0.6667(17) 0.393(10) Uani 1 1 d D U . . .
H50A H 0.589646 1.116542 0.692193 0.472 Uiso 1 1 calc R U . . .
H50B H 0.590228 1.185549 0.643381 0.472 Uiso 1 1 calc R U . . .
C53 C 0.3669(9) 0.8993(12) 0.5867(14) 0.306(7) Uani 1 1 d D U . . .
H53A H 0.336813 0.852981 0.605993 0.367 Uiso 1 1 calc R U . . .
H53B H 0.347174 0.885951 0.533346 0.367 Uiso 1 1 calc R U . . .
C48 C 0.6374(19) 1.0112(11) 0.6200(9) 0.370(8) Uani 1 1 d D U . . .
H48A H 0.697054 1.008423 0.649951 0.445 Uiso 1 1 d R U . . .
H48B H 0.606094 0.994313 0.657311 0.445 Uiso 1 1 d R U . . .
C45 C 0.5011(12) 0.8447(10) 0.5733(13) 0.226(5) Uani 1 1 d D U . . .
H45 H 0.458661 0.830375 0.523874 0.272 Uiso 1 1 calc R U . . .
C54 C 0.3362(13) 0.9728(14) 0.6116(17) 0.339(8) Uani 1 1 d D U . . .
H54A H 0.373919 1.021643 0.600673 0.407 Uiso 1 1 calc R U . . .
H54B H 0.343052 0.979980 0.664435 0.407 Uiso 1 1 calc R U . . .
C51 C 0.710(2) 1.2036(19) 0.7209(15) 0.424(14) Uani 1 1 d D U . . .
H51A H 0.762763 1.208100 0.700384 0.636 Uiso 1 1 calc R U . . .
H51B H 0.720867 1.179691 0.764659 0.636 Uiso 1 1 calc R U . . .
H51C H 0.699551 1.257490 0.732932 0.636 Uiso 1 1 calc R U . . .
C49 C 0.650(2) 1.0976(11) 0.6095(12) 0.394(9) Uani 1 1 d D U . . .
H49A H 0.714311 1.119215 0.608969 0.473 Uiso 1 1 calc R U . . .
H49B H 0.611211 1.099524 0.561878 0.473 Uiso 1 1 calc R U . . .
C47 C 0.6220(17) 0.9534(12) 0.5507(10) 0.337(7) Uani 1 1 d D U . . .
H47A H 0.574522 0.965681 0.513094 0.405 Uiso 1 1 calc R U . . .
H47B H 0.678991 0.961583 0.534418 0.405 Uiso 1 1 calc R U . . .
C56 C 0.2006(11) 1.0324(13) 0.5935(16) 0.406(9) Uani 1 1 d D U . . .
H56A H 0.202204 1.038153 0.645505 0.488 Uiso 1 1 calc R U . . .
H56B H 0.240198 1.082211 0.585913 0.488 Uiso 1 1 calc R U . . .
C57 C 0.1048(12) 1.0241(18) 0.5508(9) 0.432(10) Uani 1 1 d D U . . .
H57A H 0.100388 1.075251 0.533166 0.518 Uiso 1 1 calc R U . . .
H57B H 0.090100 0.980743 0.508158 0.518 Uiso 1 1 calc R U . . .
C59 C -0.002(2) 1.075(2) 0.6148(19) 0.488(15) Uani 1 1 d D U . . .
H59A H -0.068500 1.063857 0.605216 0.732 Uiso 1 1 d R U . . .
H59B H 0.020080 1.119447 0.590696 0.732 Uiso 1 1 d R U . . .
H59C H 0.025030 1.090217 0.666936 0.732 Uiso 1 1 d R U . . .
C63 C 0.5745(7) 0.7769(11) 0.8829(7) 0.190(4) Uani 1 1 d D U . . .
H63A H 0.621191 0.820248 0.873253 0.228 Uiso 1 1 calc R U . . .
H63B H 0.606530 0.742212 0.911122 0.228 Uiso 1 1 calc R U . . .
C65 C 0.5782(8) 0.8720(10) 0.9934(7) 0.241(4) Uani 1 1 d D U . . .
H65A H 0.616240 0.917346 0.978175 0.289 Uiso 1 1 d R U . . .
H65B H 0.631450 0.850426 1.012265 0.289 Uiso 1 1 d R U . . .
C66 C 0.5252(9) 0.9043(12) 1.0417(8) 0.260(5) Uani 1 1 d D U . . .
H66A H 0.472846 0.863223 1.047028 0.313 Uiso 1 1 d R U . . .
H66B H 0.491066 0.939453 1.016038 0.313 Uiso 1 1 d R U . . .
C74 C 0.4655(12) 0.3565(9) 0.7399(6) 0.202(4) Uani 1 1 d D U . . .
H74A H 0.509363 0.347602 0.711183 0.243 Uiso 1 1 calc R U . . .
H74B H 0.424645 0.386463 0.713661 0.243 Uiso 1 1 calc R U . . .
C68 C 0.5407(11) 1.0123(12) 1.1468(11) 0.287(6) Uani 1 1 d D U . . .
H68A H 0.510481 0.986021 1.181076 0.345 Uiso 1 1 calc R U . . .
H68B H 0.492987 1.024732 1.109360 0.345 Uiso 1 1 calc R U . . .
C67 C 0.5850(12) 0.9546(11) 1.1115(7) 0.276(5) Uani 1 1 d D U . . .
H67A H 0.602546 0.918208 1.145231 0.331 Uiso 1 1 calc R U . . .
H67B H 0.641407 0.985678 1.102121 0.331 Uiso 1 1 calc R U . . .
C69 C 0.6068(16) 1.0901(10) 1.1866(15) 0.316(8) Uani 1 1 d D U . . .
H69A H 0.633730 1.118426 1.152322 0.474 Uiso 1 1 calc R U . . .
H69B H 0.655171 1.078191 1.222869 0.474 Uiso 1 1 calc R U . . .
H69C H 0.574823 1.124252 1.210494 0.474 Uiso 1 1 calc R U . . .
C75 C 0.4097(13) 0.2759(8) 0.7458(9) 0.243(7) Uani 1 1 d D U . . .
H75A H 0.450190 0.242993 0.766186 0.365 Uiso 1 1 d R U . . .
H75B H 0.379070 0.245423 0.697196 0.365 Uiso 1 1 d R U . . .
H75C H 0.358040 0.283643 0.765126 0.365 Uiso 1 1 d R U . . .
C58 C 0.0361(14) 1.0046(15) 0.5941(15) 0.457(11) Uani 1 1 d D U . . .
H58A H 0.065087 0.986804 0.638528 0.548 Uiso 1 1 calc R U . . .
H58B H -0.014602 0.959026 0.565592 0.548 Uiso 1 1 calc R U . . .
C22 C 0.1142(10) 0.3281(12) -0.0601(8) 0.261(5) Uani 1 1 d D U . . .
H22A H 0.053264 0.293436 -0.063361 0.313 Uiso 1 1 calc R U . . .
H22B H 0.107057 0.364019 -0.096309 0.313 Uiso 1 1 calc R U . . .
C24 C 0.1606(14) 0.2480(16) -0.1568(7) 0.300(6) Uani 1 1 d D U . . .
H24A H 0.162140 0.295485 -0.181395 0.360 Uiso 1 1 calc R U . . .
H24B H 0.099434 0.210841 -0.175855 0.360 Uiso 1 1 calc R U . . .
C25 C 0.2312(12) 0.2057(14) -0.1736(8) 0.311(6) Uani 1 1 d D U . . .
H25A H 0.291651 0.244500 -0.158578 0.373 Uiso 1 1 calc R U . . .
H25B H 0.233680 0.161473 -0.145292 0.373 Uiso 1 1 calc R U . . .
C87 C 1.4079(10) 0.5182(7) 0.9587(9) 0.305(6) Uani 1 1 d D U . . .
H87A H 1.411324 0.515910 0.907771 0.366 Uiso 1 1 d R U . . .
H87B H 1.467744 0.548070 0.990821 0.366 Uiso 1 1 d R U . . .
C89 C 1.3660(12) 0.3671(7) 0.9362(9) 0.346(7) Uani 1 1 d D U . . .
H89A H 1.301001 0.359196 0.911053 0.415 Uiso 1 1 d R U . . .
H89B H 1.371551 0.391716 0.892963 0.415 Uiso 1 1 d R U . . .
C88 C 1.3977(11) 0.4431(7) 0.9918(8) 0.329(6) Uani 1 1 d D U . . .
H88A H 1.341017 0.440986 1.008020 0.395 Uiso 1 1 d R U . . .
H88B H 1.420207 0.461296 1.044700 0.395 Uiso 1 1 d R U . . .
C91 C 1.4323(16) 0.2497(13) 0.9094(11) 0.387(9) Uani 1 1 d D U . . .
H91A H 1.494240 0.246206 0.931578 0.580 Uiso 1 1 d R U . . .
H91B H 1.432470 0.275406 0.866658 0.580 Uiso 1 1 d R U . . .
H91C H 1.391840 0.195286 0.895048 0.580 Uiso 1 1 d R U . . .
C90 C 1.3982(16) 0.2973(8) 0.9640(9) 0.358(7) Uani 1 1 d D U . . .
H90A H 1.347310 0.261017 0.976392 0.430 Uiso 1 1 calc R U . . .
H90B H 1.447782 0.318069 1.008670 0.430 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
Br1 C40 1.824(9) . ?
S2 C30 1.716(8) . ?
S2 C27 1.761(9) . ?
S3 C79 1.770(8) . ?
S3 C77 1.744(8) . ?
F5 C41 1.817(9) . ?
S4 C78 1.698(8) . ?
S4 C92 1.745(9) . ?
S1 C28 1.729(8) . ?
S1 C14 1.770(9) . ?
N6 C38 1.365(9) . ?
N6 C35 1.341(10) . ?
F1 C2 1.362(12) . ?
F2 C1 1.369(11) . ?
O2 C101 1.191(12) . ?
N4 C76 1.384(10) . ?
N4 C33 1.393(9) . ?
N4 C60 1.462(11) . ?
N3 C29 1.403(10) . ?
N3 C32 1.401(10) . ?
N3 C43 1.478(14) . ?
N5 C37 1.350(10) . ?
N5 C36 1.329(10) . ?
O1 C9 1.212(11) . ?
C30 C31 1.398(10) . ?
C30 C29 1.391(11) . ?
C28 C29 1.395(11) . ?
C28 C27 1.394(11) . ?
C31 C32 1.412(10) . ?
C31 C36 1.455(11) . ?
C76 C78 1.418(11) . ?
C76 C77 1.364(11) . ?
F3 C104 1.359(12) . ?
F4 C103 1.371(16) . ?
C78 C79 1.398(11) . ?
C38 C37 1.410(11) . ?
C38 C39 1.396(11) . ?
C33 C32 1.425(11) . ?
C33 C34 1.425(11) . ?
C27 C15 1.387(11) . ?
C37 C42 1.401(11) . ?
C35 C36 1.416(11) . ?
C35 C34 1.451(11) . ?
C79 C80 1.391(11) . ?
C77 C34 1.406(10) . ?
C80 C92 1.424(12) . ?
C80 C81 1.500(5) . ?
C15 C16 1.500(5) . ?
C15 C14 1.429(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(12) . ?
C92 C93 1.406(12) . ?
C5 C7 1.503(13) . ?
C5 C6 1.385(12) . ?
C5 C4 1.386(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.499(5) . ?
C7 C8 1.469(12) . ?
C7 C10 1.365(13) . ?
C6 H6 0.9500 . ?
C6 C1 1.348(14) . ?
C14 C13 1.410(11) . ?
C43 H43A 0.9901 . ?
C43 H43B 0.9900 . ?
C43 C45 1.47(2) . ?
C101 C94 1.482(15) . ?
C101 C100 1.496(13) . ?
C1 C2 1.352(15) . ?
C13 H13 0.9500 . ?
C13 C8 1.360(12) . ?
C2 C3 1.397(14) . ?
C8 C9 1.485(13) . ?
C9 C4 1.465(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.505(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.372(13) . ?
C40 C41 1.417(13) . ?
C40 F5A 1.824(9) . ?
C60 H60A 0.9899 . ?
C60 H60B 0.9900 . ?
C60 C61 1.490(15) . ?
C10 C12 1.434(16) . ?
C10 C11 1.392(14) . ?
C4 C3 1.401(13) . ?
C94 C93 1.379(13) . ?
C94 C95 1.479(13) . ?
C93 H93 0.9500 . ?
C41 Br1A 1.817(9) . ?
C100 C99 1.392(16) . ?
C100 C102 1.383(16) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.496(5) . ?
C70 C61 1.489(5) . ?
C3 H3 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.508(5) . ?
C12 N2 1.154(14) . ?
N8 C98 1.117(13) . ?
C99 C105 1.408(14) . ?
C99 C95 1.501(16) . ?
N1 C11 1.178(13) . ?
C96 C98 1.484(15) . ?
C96 C95 1.364(16) . ?
C96 C97 1.44(2) . ?
C105 H105 0.9500 . ?
C105 C104 1.362(19) . ?
C104 C103 1.35(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.502(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.499(5) . ?
N7 C97 1.124(17) . ?
C102 H102 0.9500 . ?
C102 C103 1.401(17) . ?
C61 H61 1.0000 . ?
C61 C62 1.495(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.493(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.499(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.496(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.492(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.495(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.500(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.494(5) . ?
C46 C47 1.503(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.505(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.500(4) . ?
C52 C45 1.502(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.493(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.514(5) . ?
C64 C65 1.497(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.491(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.495(5) . ?
C21 H21A 0.9901 . ?
C21 H21B 0.9900 . ?
C21 C22 1.511(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9901 . ?
C23 C22 1.501(5) . ?
C23 C24 1.504(5) . ?
C26 H26A 0.9798 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9796 . ?
C26 C25 1.502(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.501(5) . ?
C55 C56 1.502(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.500(5) . ?
C50 C49 1.496(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.501(4) . ?
C48 H48A 0.9901 . ?
C48 H48B 0.9901 . ?
C48 C49 1.501(5) . ?
C48 C47 1.505(5) . ?
C45 H45 1.0000 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.501(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.500(4) . ?
C59 H59A 0.9799 . ?
C59 H59B 0.9802 . ?
C59 H59C 0.9797 . ?
C59 C58 1.501(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C65 H65A 0.9899 . ?
C65 H65B 0.9899 . ?
C65 C66 1.501(5) . ?
C66 H66A 0.9901 . ?
C66 H66B 0.9899 . ?
C66 C67 1.500(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.503(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.498(5) . ?
C68 C69 1.502(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C75 H75A 0.9801 . ?
C75 H75B 0.9799 . ?
C75 H75C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.504(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.502(5) . ?
C89 H89A 0.9899 . ?
C89 H89B 0.9902 . ?
C89 C88 1.501(5) . ?
C89 C90 1.505(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9899 . ?
C91 H91A 0.9801 . ?
C91 H91B 0.9801 . ?
C91 H91C 0.9797 . ?
C91 C90 1.507(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?

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
C30 S2 C27 89.4(4) . . ?
C77 S3 C79 89.1(4) . . ?
C78 S4 C92 90.9(4) . . ?
C28 S1 C14 90.7(4) . . ?
C35 N6 C38 114.3(7) . . ?
C76 N4 C33 106.9(6) . . ?
C76 N4 C60 120.5(8) . . ?
C33 N4 C60 130.9(8) . . ?
C29 N3 C43 121.2(9) . . ?
C32 N3 C29 106.2(6) . . ?
C32 N3 C43 128.5(9) . . ?
C36 N5 C37 115.1(7) . . ?
C31 C30 S2 139.2(6) . . ?
C29 C30 S2 113.6(6) . . ?
C29 C30 C31 107.2(7) . . ?
C29 C28 S1 136.9(7) . . ?
C27 C28 S1 111.4(6) . . ?
C27 C28 C29 111.6(7) . . ?
C30 C31 C32 107.8(7) . . ?
C30 C31 C36 129.6(7) . . ?
C32 C31 C36 122.6(7) . . ?
N4 C76 C78 135.5(8) . . ?
C77 C76 N4 110.3(7) . . ?
C77 C76 C78 114.2(7) . . ?
C30 C29 N3 110.0(7) . . ?
C30 C29 C28 112.8(7) . . ?
C28 C29 N3 137.2(8) . . ?
C76 C78 S4 137.1(7) . . ?
C79 C78 S4 112.5(6) . . ?
C79 C78 C76 110.4(7) . . ?
N6 C38 C37 122.1(7) . . ?
N6 C38 C39 118.3(7) . . ?
C39 C38 C37 119.6(7) . . ?
N4 C33 C32 133.1(7) . . ?
N4 C33 C34 108.3(7) . . ?
C32 C33 C34 118.6(7) . . ?
C28 C27 S2 112.6(6) . . ?
C15 C27 S2 131.4(6) . . ?
C15 C27 C28 115.9(7) . . ?
N5 C37 C38 122.7(7) . . ?
N5 C37 C42 118.0(7) . . ?
C42 C37 C38 119.3(8) . . ?
N3 C32 C31 108.6(7) . . ?
N3 C32 C33 132.5(7) . . ?
C31 C32 C33 118.9(7) . . ?
N6 C35 C36 123.0(7) . . ?
N6 C35 C34 118.9(7) . . ?
C36 C35 C34 117.9(7) . . ?
N5 C36 C31 118.7(7) . . ?
N5 C36 C35 122.7(7) . . ?
C35 C36 C31 118.6(7) . . ?
C78 C79 S3 113.1(6) . . ?
C80 C79 S3 132.8(7) . . ?
C80 C79 C78 114.1(7) . . ?
C76 C77 S3 113.2(6) . . ?
C76 C77 C34 108.2(7) . . ?
C34 C77 S3 138.6(7) . . ?
C79 C80 C92 110.2(7) . . ?
C79 C80 C81 123.0(9) . . ?
C92 C80 C81 126.8(9) . . ?
C33 C34 C35 122.7(7) . . ?
C77 C34 C33 106.1(7) . . ?
C77 C34 C35 131.1(7) . . ?
C27 C15 C16 123.9(8) . . ?
C27 C15 C14 110.1(6) . . ?
C14 C15 C16 125.8(8) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(8) . . ?
C40 C39 H39 119.7 . . ?
C80 C92 S4 112.1(6) . . ?
C93 C92 S4 126.8(8) . . ?
C93 C92 C80 121.0(8) . . ?
C6 C5 C7 131.7(10) . . ?
C6 C5 C4 119.6(10) . . ?
C4 C5 C7 108.7(8) . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.3(5) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C8 C7 C5 106.9(8) . . ?
C10 C7 C5 123.9(9) . . ?
C10 C7 C8 129.1(9) . . ?
C5 C6 H6 121.2 . . ?
C1 C6 C5 117.6(10) . . ?
C1 C6 H6 121.2 . . ?
C15 C14 S1 111.9(6) . . ?
C13 C14 S1 127.0(7) . . ?
C13 C14 C15 121.1(8) . . ?
N3 C43 H43A 106.4 . . ?
N3 C43 H43B 114.8 . . ?
H43A C43 H43B 88.5 . . ?
C45 C43 N3 119.9(14) . . ?
C45 C43 H43A 107.4 . . ?
C45 C43 H43B 114.2 . . ?
O2 C101 C94 129.4(9) . . ?
O2 C101 C100 124.9(11) . . ?
C94 C101 C100 105.6(10) . . ?
C6 C1 F2 118.7(10) . . ?
C6 C1 C2 122.9(10) . . ?
C2 C1 F2 118.4(10) . . ?
C14 C13 H13 112.4 . . ?
C8 C13 C14 135.3(9) . . ?
C8 C13 H13 112.4 . . ?
F1 C2 C3 118.5(11) . . ?
C1 C2 F1 118.7(10) . . ?
C1 C2 C3 122.9(10) . . ?
C7 C8 C9 106.8(8) . . ?
C13 C8 C7 126.5(9) . . ?
C13 C8 C9 126.6(8) . . ?
O1 C9 C8 126.6(9) . . ?
O1 C9 C4 126.1(9) . . ?
C4 C9 C8 107.3(8) . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C18 112.8(5) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.7(8) . . ?
C41 C42 H42 119.7 . . ?
C39 C40 Br1 120.8(7) . . ?
C39 C40 C41 119.7(8) . . ?
C39 C40 F5A 120.8(7) . . ?
C41 C40 Br1 119.5(7) . . ?
C41 C40 F5A 119.5(7) . . ?
N4 C60 H60A 109.1 . . ?
N4 C60 H60B 106.9 . . ?
N4 C60 C61 118.1(9) . . ?
H60A C60 H60B 91.9 . . ?
C61 C60 H60A 119.8 . . ?
C61 C60 H60B 107.0 . . ?
C7 C10 C12 125.1(9) . . ?
C7 C10 C11 125.8(10) . . ?
C11 C10 C12 109.2(10) . . ?
C5 C4 C9 110.2(9) . . ?
C5 C4 C3 123.5(9) . . ?
C3 C4 C9 126.4(9) . . ?
C93 C94 C101 126.0(9) . . ?
C93 C94 C95 125.2(10) . . ?
C95 C94 C101 108.7(9) . . ?
C92 C93 H93 113.2 . . ?
C94 C93 C92 133.5(10) . . ?
C94 C93 H93 113.2 . . ?
C42 C41 F5 121.1(7) . . ?
C42 C41 C40 120.0(8) . . ?
C42 C41 Br1A 121.1(7) . . ?
C40 C41 F5 119.0(7) . . ?
C40 C41 Br1A 119.0(7) . . ?
C99 C100 C101 110.2(11) . . ?
C102 C100 C101 126.0(12) . . ?
C102 C100 C99 123.7(11) . . ?
H70A C70 H70B 107.6 . . ?
C71 C70 H70A 108.6 . . ?
C71 C70 H70B 108.6 . . ?
C61 C70 H70A 108.6 . . ?
C61 C70 H70B 108.6 . . ?
C61 C70 C71 114.8(5) . . ?
C2 C3 C4 113.6(10) . . ?
C2 C3 H3 123.2 . . ?
C4 C3 H3 123.2 . . ?
C80 C81 H81A 109.0 . . ?
C80 C81 H81B 109.0 . . ?
C80 C81 C82 112.8(5) . . ?
H81A C81 H81B 107.8 . . ?
C82 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
N2 C12 C10 176.6(19) . . ?
C100 C99 C105 119.4(12) . . ?
C100 C99 C95 109.3(9) . . ?
C105 C99 C95 131.3(12) . . ?
C95 C96 C98 122.2(12) . . ?
C95 C96 C97 126.8(10) . . ?
C97 C96 C98 110.8(11) . . ?
N8 C98 C96 177.9(18) . . ?
C99 C105 H105 121.7 . . ?
C104 C105 C99 116.6(13) . . ?
C104 C105 H105 121.7 . . ?
F3 C104 C105 119.1(16) . . ?
C103 C104 F3 117.7(16) . . ?
C103 C104 C105 123.0(12) . . ?
C70 C71 H71A 109.1 . . ?
C70 C71 H71B 109.1 . . ?
C70 C71 C72 112.5(5) . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 H71A 109.1 . . ?
C72 C71 H71B 109.1 . . ?
N1 C11 C10 178.0(16) . . ?
C94 C95 C99 105.9(10) . . ?
C96 C95 C94 127.2(11) . . ?
C96 C95 C99 126.8(10) . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 112.7(5) . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C100 C102 H102 122.9 . . ?
C100 C102 C103 114.2(14) . . ?
C103 C102 H102 122.9 . . ?
C60 C61 H61 104.0 . . ?
C60 C61 C62 111.0(9) . . ?
C70 C61 C60 112.4(8) . . ?
C70 C61 H61 104.0 . . ?
C70 C61 C62 119.6(10) . . ?
C62 C61 H61 104.0 . . ?
F4 C103 C102 117.5(15) . . ?
C104 C103 F4 119.5(13) . . ?
C104 C103 C102 122.8(14) . . ?
C71 C72 H72A 108.8 . . ?
C71 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C73 C72 C71 113.9(5) . . ?
C73 C72 H72A 108.8 . . ?
C73 C72 H72B 108.8 . . ?
N7 C97 C96 178(2) . . ?
C81 C82 H82A 109.2 . . ?
C81 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
C83 C82 C81 111.9(5) . . ?
C83 C82 H82A 109.2 . . ?
C83 C82 H82B 109.2 . . ?
C61 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
C61 C62 C63 114.5(5) . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 H62A 108.6 . . ?
C63 C62 H62B 108.6 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.0(5) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C72 C73 H73A 108.8 . . ?
C72 C73 H73B 108.8 . . ?
C72 C73 C74 113.8(5) . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
C82 C83 H83A 108.8 . . ?
C82 C83 H83B 108.8 . . ?
C82 C83 C84 113.6(5) . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C45 C46 C47 113.4(5) . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C83 C84 H84A 109.2 . . ?
C83 C84 H84B 109.2 . . ?
C83 C84 C85 111.9(5) . . ?
H84A C84 H84B 107.9 . . ?
C85 C84 H84A 109.2 . . ?
C85 C84 H84B 109.2 . . ?
H52A C52 H52B 122.0 . . ?
C53 C52 H52A 101.6 . . ?
C53 C52 H52B 110.5 . . ?
C53 C52 C45 113.1(5) . . ?
C45 C52 H52A 100.1 . . ?
C45 C52 H52B 109.1 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C19 C20 C21 114.2(5) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H64A C64 H64B 107.8 . . ?
C63 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
C65 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
C65 C64 C63 112.5(5) . . ?
C84 C85 H85A 108.9 . . ?
C84 C85 H85B 108.9 . . ?
H85A C85 H85B 107.7 . . ?
C86 C85 C84 113.3(5) . . ?
C86 C85 H85A 108.9 . . ?
C86 C85 H85B 108.9 . . ?
C85 C86 H86A 98.7 . . ?
C85 C86 H86B 108.6 . . ?
C85 C86 C87 113.3(5) . . ?
H86A C86 H86B 91.4 . . ?
C87 C86 H86A 132.7 . . ?
C87 C86 H86B 108.9 . . ?
C20 C21 H21A 107.8 . . ?
C20 C21 H21B 111.4 . . ?
C20 C21 C22 112.2(5) . . ?
H21A C21 H21B 98.6 . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 117.2 . . ?
H23A C23 H23B 88.6 . . ?
C22 C23 H23A 100.4 . . ?
C22 C23 H23B 104.5 . . ?
C22 C23 C24 112.7(5) . . ?
C24 C23 H23A 138.9 . . ?
C24 C23 H23B 105.1 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.4 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 110.8 . . ?
C25 C26 H26C 108.5 . . ?
H55A C55 H55B 107.8 . . ?
C54 C55 H55A 109.1 . . ?
C54 C55 H55B 109.1 . . ?
C54 C55 C56 112.7(5) . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
C49 C50 C51 113.2(6) . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C52 C53 C54 113.0(5) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H48A C48 H48B 91.8 . . ?
C49 C48 H48A 104.7 . . ?
C49 C48 H48B 118.0 . . ?
C49 C48 C47 112.7(5) . . ?
C47 C48 H48A 105.3 . . ?
C47 C48 H48B 119.6 . . ?
C43 C45 C46 115.4(15) . . ?
C43 C45 C52 111.1(17) . . ?
C43 C45 H45 103.3 . . ?
C46 C45 C52 118.1(14) . . ?
C46 C45 H45 103.3 . . ?
C52 C45 H45 103.3 . . ?
C55 C54 H54A 110.0 . . ?
C55 C54 H54B 110.0 . . ?
C53 C54 C55 108.3(12) . . ?
C53 C54 H54A 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C49 C48 113.6(6) . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C48 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C46 C47 C48 112.7(5) . . ?
C46 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C55 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 C55 112.9(5) . . ?
C57 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C56 C57 H57A 109.0 . . ?
C56 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 C56 112.8(5) . . ?
C58 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C59 H59A 115.9 . . ?
C58 C59 H59B 109.3 . . ?
C58 C59 H59C 102.9 . . ?
C62 C63 C64 112.2(5) . . ?
C62 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C64 C65 H65A 108.5 . . ?
C64 C65 H65B 108.2 . . ?
C64 C65 C66 113.5(5) . . ?
H65A C65 H65B 92.2 . . ?
C66 C65 H65A 109.8 . . ?
C66 C65 H65B 122.1 . . ?
C65 C66 H66A 113.8 . . ?
C65 C66 H66B 107.9 . . ?
H66A C66 H66B 98.8 . . ?
C67 C66 C65 112.9(5) . . ?
C67 C66 H66A 114.6 . . ?
C67 C66 H66B 107.5 . . ?
C73 C74 H74A 109.0 . . ?
C73 C74 H74B 109.0 . . ?
C73 C74 C75 113.0(5) . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 H74A 109.0 . . ?
C75 C74 H74B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C67 C68 H68A 109.0 . . ?
C67 C68 H68B 109.0 . . ?
C67 C68 C69 113.0(5) . . ?
C69 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C66 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
C68 C67 C66 113.5(5) . . ?
C68 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C74 C75 H75A 109.6 . . ?
C74 C75 H75B 109.0 . . ?
C74 C75 H75C 109.6 . . ?
H75A C75 H75B 103.7 . . ?
H75A C75 H75C 121.9 . . ?
H75B C75 H75C 102.0 . . ?
C57 C58 C59 113.0(5) . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
C59 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 C21 111.7(5) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.3(5) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C26 C25 C24 112.7(5) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C86 C87 H87A 119.3 . . ?
C86 C87 H87B 88.9 . . ?
C86 C87 C88 112.8(5) . . ?
H87A C87 H87B 109.1 . . ?
C88 C87 H87A 120.9 . . ?
C88 C87 H87B 97.6 . . ?
H89A C89 H89B 79.1 . . ?
C88 C89 H89A 110.5 . . ?
C88 C89 H89B 98.5 . . ?
C88 C89 C90 112.4(5) . . ?
C90 C89 H89A 119.2 . . ?
C90 C89 H89B 132.1 . . ?
C87 C88 H88A 103.0 . . ?
C87 C88 H88B 106.4 . . ?
C89 C88 C87 112.6(5) . . ?
C89 C88 H88A 98.8 . . ?
C89 C88 H88B 140.8 . . ?
H88A C88 H88B 76.7 . . ?
H91A C91 H91B 109.4 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C91 H91A 109.1 . . ?
C90 C91 H91B 111.1 . . ?
C90 C91 H91C 108.2 . . ?
C89 C90 C91 112.0(5) . . ?
C89 C90 H90A 109.2 . . ?
C89 C90 H90B 109.2 . . ?
C91 C90 H90A 109.2 . . ?
C91 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C40 C41 F5 2.5(15) . . . . ?
Br1 C40 C41 C42 -176.9(10) . . . . ?
S2 C30 C31 C32 -178.1(9) . . . . ?
S2 C30 C31 C36 1.7(18) . . . . ?
S2 C30 C29 N3 179.0(6) . . . . ?
S2 C30 C29 C28 1.3(11) . . . . ?
S2 C27 C15 C16 2.9(13) . . . . ?
S2 C27 C15 C14 176.9(8) . . . . ?
S3 C79 C80 C92 178.9(8) . . . . ?
S3 C79 C80 C81 -2.4(15) . . . . ?
S3 C77 C34 C33 -177.4(9) . . . . ?
S3 C77 C34 C35 6.6(19) . . . . ?
S4 C78 C79 S3 179.3(5) . . . . ?
S4 C78 C79 C80 -2.6(12) . . . . ?
S4 C92 C93 C94 1(2) . . . . ?
S1 C28 C29 N3 0(2) . . . . ?
S1 C28 C29 C30 176.7(8) . . . . ?
S1 C28 C27 S2 -178.9(5) . . . . ?
S1 C28 C27 C15 -1.1(11) . . . . ?
S1 C14 C13 C8 -3.7(18) . . . . ?
N6 C38 C37 N5 1.8(15) . . . . ?
N6 C38 C37 C42 -179.0(9) . . . . ?
N6 C38 C39 C40 179.9(10) . . . . ?
N6 C35 C36 N5 -0.1(15) . . . . ?
N6 C35 C36 C31 -177.9(8) . . . . ?
N6 C35 C34 C33 -176.6(9) . . . . ?
N6 C35 C34 C77 -1.1(16) . . . . ?
F1 C2 C3 C4 179.4(10) . . . . ?
F2 C1 C2 F1 0.2(17) . . . . ?
F2 C1 C2 C3 179.6(10) . . . . ?
O2 C101 C94 C93 -4(2) . . . . ?
O2 C101 C94 C95 177.1(13) . . . . ?
O2 C101 C100 C99 -179.8(12) . . . . ?
O2 C101 C100 C102 -2(2) . . . . ?
N4 C76 C78 S4 0(2) . . . . ?
N4 C76 C78 C79 -179.0(10) . . . . ?
N4 C76 C77 S3 178.1(6) . . . . ?
N4 C76 C77 C34 -3.1(11) . . . . ?
N4 C33 C32 N3 9.4(18) . . . . ?
N4 C33 C32 C31 -171.1(9) . . . . ?
N4 C33 C34 C35 172.5(8) . . . . ?
N4 C33 C34 C77 -3.9(10) . . . . ?
N4 C60 C61 C70 45.7(14) . . . . ?
N4 C60 C61 C62 -177.5(9) . . . . ?
N3 C43 C45 C46 -51(3) . . . . ?
N3 C43 C45 C52 170.9(11) . . . . ?
N5 C37 C42 C41 179.1(11) . . . . ?
O1 C9 C4 C5 179.0(11) . . . . ?
O1 C9 C4 C3 -0.9(19) . . . . ?
C30 S2 C27 C28 1.7(7) . . . . ?
C30 S2 C27 C15 -175.6(10) . . . . ?
C30 C31 C32 N3 -3.4(10) . . . . ?
C30 C31 C32 C33 177.0(8) . . . . ?
C30 C31 C36 N5 -2.2(15) . . . . ?
C30 C31 C36 C35 175.7(9) . . . . ?
C28 S1 C14 C15 -1.9(8) . . . . ?
C28 S1 C14 C13 179.1(10) . . . . ?
C28 C27 C15 C16 -174.3(7) . . . . ?
C28 C27 C15 C14 -0.4(12) . . . . ?
C31 C30 C29 N3 -1.9(11) . . . . ?
C31 C30 C29 C28 -179.6(8) . . . . ?
C76 N4 C33 C32 -178.3(10) . . . . ?
C76 N4 C33 C34 2.1(10) . . . . ?
C76 N4 C60 C61 -105.3(12) . . . . ?
C76 C78 C79 S3 -1.4(11) . . . . ?
C76 C78 C79 C80 176.7(9) . . . . ?
C76 C77 C34 C33 4.3(11) . . . . ?
C76 C77 C34 C35 -171.8(10) . . . . ?
C29 N3 C32 C31 2.2(10) . . . . ?
C29 N3 C32 C33 -178.3(10) . . . . ?
C29 N3 C43 C45 -73.4(19) . . . . ?
C29 C30 C31 C32 3.2(11) . . . . ?
C29 C30 C31 C36 -177.0(9) . . . . ?
C29 C28 C27 S2 -1.3(11) . . . . ?
C29 C28 C27 C15 176.5(8) . . . . ?
F3 C104 C103 F4 -4(2) . . . . ?
F3 C104 C103 C102 -178.7(12) . . . . ?
C78 S4 C92 C80 -1.6(8) . . . . ?
C78 S4 C92 C93 176.4(10) . . . . ?
C78 C76 C77 S3 -3.4(11) . . . . ?
C78 C76 C77 C34 175.4(8) . . . . ?
C78 C79 C80 C92 1.3(13) . . . . ?
C78 C79 C80 C81 -180.0(8) . . . . ?
C38 N6 C35 C36 -0.6(13) . . . . ?
C38 N6 C35 C34 175.6(8) . . . . ?
C38 C37 C42 C41 -0.1(17) . . . . ?
C38 C39 C40 Br1 178.5(8) . . . . ?
C38 C39 C40 C41 -1.7(17) . . . . ?
C38 C39 C40 F5A 178.5(8) . . . . ?
C33 N4 C76 C78 -177.5(11) . . . . ?
C33 N4 C76 C77 0.6(11) . . . . ?
C33 N4 C60 C61 57.7(16) . . . . ?
C27 S2 C30 C31 179.6(11) . . . . ?
C27 S2 C30 C29 -1.7(8) . . . . ?
C27 C28 C29 N3 -176.8(10) . . . . ?
C27 C28 C29 C30 0.0(12) . . . . ?
C27 C15 C16 C17 -98.3(11) . . . . ?
C27 C15 C14 S1 1.7(10) . . . . ?
C27 C15 C14 C13 -179.3(9) . . . . ?
C37 N5 C36 C31 179.3(8) . . . . ?
C37 N5 C36 C35 1.5(13) . . . . ?
C37 C38 C39 C40 -0.8(16) . . . . ?
C37 C42 C41 F5 178.2(9) . . . . ?
C37 C42 C41 C40 -2.3(19) . . . . ?
C37 C42 C41 Br1A 178.2(9) . . . . ?
C32 N3 C29 C30 -0.2(10) . . . . ?
C32 N3 C29 C28 176.7(11) . . . . ?
C32 N3 C43 C45 80.8(19) . . . . ?
C32 C31 C36 N5 177.5(9) . . . . ?
C32 C31 C36 C35 -4.6(14) . . . . ?
C32 C33 C34 C35 -7.1(14) . . . . ?
C32 C33 C34 C77 176.4(8) . . . . ?
C35 N6 C38 C37 -0.2(13) . . . . ?
C35 N6 C38 C39 179.1(9) . . . . ?
C36 N5 C37 C38 -2.3(14) . . . . ?
C36 N5 C37 C42 178.4(9) . . . . ?
C36 C31 C32 N3 176.9(8) . . . . ?
C36 C31 C32 C33 -2.8(14) . . . . ?
C36 C35 C34 C33 -0.2(14) . . . . ?
C36 C35 C34 C77 175.3(10) . . . . ?
C79 S3 C77 C76 2.1(8) . . . . ?
C79 S3 C77 C34 -176.2(12) . . . . ?
C79 C80 C92 S4 0.5(11) . . . . ?
C79 C80 C92 C93 -177.7(10) . . . . ?
C79 C80 C81 C82 -96.3(13) . . . . ?
C77 S3 C79 C78 -0.4(8) . . . . ?
C77 S3 C79 C80 -177.9(11) . . . . ?
C77 C76 C78 S4 -177.9(9) . . . . ?
C77 C76 C78 C79 3.0(12) . . . . ?
C80 C92 C93 C94 178.5(12) . . . . ?
C80 C81 C82 C83 -170.3(12) . . . . ?
C34 C33 C32 N3 -171.1(9) . . . . ?
C34 C33 C32 C31 8.4(13) . . . . ?
C34 C35 C36 N5 -176.3(9) . . . . ?
C34 C35 C36 C31 5.8(13) . . . . ?
C15 C16 C17 C18 172.3(9) . . . . ?
C15 C14 C13 C8 177.4(11) . . . . ?
C39 C38 C37 N5 -177.5(9) . . . . ?
C39 C38 C37 C42 1.7(15) . . . . ?
C39 C40 C41 F5 -177.3(9) . . . . ?
C39 C40 C41 C42 3.3(19) . . . . ?
C39 C40 C41 Br1A -177.3(9) . . . . ?
C92 S4 C78 C76 -176.7(11) . . . . ?
C92 S4 C78 C79 2.4(8) . . . . ?
C92 C80 C81 C82 82.2(15) . . . . ?
C5 C7 C8 C13 179.4(10) . . . . ?
C5 C7 C8 C9 -1.8(11) . . . . ?
C5 C7 C10 C12 176.8(12) . . . . ?
C5 C7 C10 C11 -3(2) . . . . ?
C5 C6 C1 F2 -179.3(10) . . . . ?
C5 C6 C1 C2 0.0(18) . . . . ?
C5 C4 C3 C2 -0.8(16) . . . . ?
C16 C15 C14 S1 175.5(6) . . . . ?
C16 C15 C14 C13 -5.5(14) . . . . ?
C16 C17 C18 C19 178.2(11) . . . . ?
C7 C5 C6 C1 179.2(11) . . . . ?
C7 C5 C4 C9 1.4(12) . . . . ?
C7 C5 C4 C3 -178.8(10) . . . . ?
C7 C8 C9 O1 -178.9(11) . . . . ?
C7 C8 C9 C4 2.6(12) . . . . ?
C6 C5 C7 C8 -179.5(11) . . . . ?
C6 C5 C7 C10 3.0(19) . . . . ?
C6 C5 C4 C9 -178.8(10) . . . . ?
C6 C5 C4 C3 1.1(17) . . . . ?
C6 C1 C2 F1 -179.1(10) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
C14 S1 C28 C29 -175.0(11) . . . . ?
C14 S1 C28 C27 1.7(8) . . . . ?
C14 C15 C16 C17 88.6(11) . . . . ?
C14 C13 C8 C7 -178.2(11) . . . . ?
C14 C13 C8 C9 3(2) . . . . ?
C43 N3 C29 C30 159.0(11) . . . . ?
C43 N3 C29 C28 -24.1(18) . . . . ?
C43 N3 C32 C31 -155.0(12) . . . . ?
C43 N3 C32 C33 24.5(18) . . . . ?
C101 C94 C93 C92 6(2) . . . . ?
C101 C94 C95 C99 4.1(13) . . . . ?
C101 C94 C95 C96 -172.6(13) . . . . ?
C101 C100 C99 C105 -179.7(10) . . . . ?
C101 C100 C99 C95 2.7(14) . . . . ?
C101 C100 C102 C103 -177.8(12) . . . . ?
C1 C2 C3 C4 0.1(17) . . . . ?
C13 C8 C9 O1 -0.1(19) . . . . ?
C13 C8 C9 C4 -178.6(10) . . . . ?
C8 C7 C10 C12 0(2) . . . . ?
C8 C7 C10 C11 180.0(12) . . . . ?
C8 C9 C4 C5 -2.5(12) . . . . ?
C8 C9 C4 C3 177.6(10) . . . . ?
C9 C4 C3 C2 179.1(11) . . . . ?
C17 C18 C19 C20 -169.7(10) . . . . ?
C60 N4 C76 C78 -10.9(17) . . . . ?
C60 N4 C76 C77 167.2(10) . . . . ?
C60 N4 C33 C32 17.0(18) . . . . ?
C60 N4 C33 C34 -162.6(11) . . . . ?
C60 C61 C62 C63 -59.9(19) . . . . ?
C10 C7 C8 C13 -3.3(19) . . . . ?
C10 C7 C8 C9 175.5(12) . . . . ?
C4 C5 C7 C8 0.3(12) . . . . ?
C4 C5 C7 C10 -177.2(11) . . . . ?
C4 C5 C6 C1 -0.7(16) . . . . ?
C94 C101 C100 C99 -0.1(14) . . . . ?
C94 C101 C100 C102 177.3(12) . . . . ?
C93 C94 C95 C99 -174.7(11) . . . . ?
C93 C94 C95 C96 9(2) . . . . ?
C100 C101 C94 C93 176.3(11) . . . . ?
C100 C101 C94 C95 -2.5(13) . . . . ?
C100 C99 C105 C104 -0.1(19) . . . . ?
C100 C99 C95 C94 -4.2(14) . . . . ?
C100 C99 C95 C96 172.5(13) . . . . ?
C100 C102 C103 F4 -179.3(12) . . . . ?
C100 C102 C103 C104 -4(2) . . . . ?
C70 C71 C72 C73 177.0(10) . . . . ?
C70 C61 C62 C63 73.4(18) . . . . ?
C81 C80 C92 S4 -178.2(6) . . . . ?
C81 C80 C92 C93 3.7(15) . . . . ?
C81 C82 C83 C84 -173.2(15) . . . . ?
C99 C100 C102 C103 -1(2) . . . . ?
C99 C105 C104 F3 -178.6(11) . . . . ?
C99 C105 C104 C103 -5(2) . . . . ?
C98 C96 C95 C94 -179.8(12) . . . . ?
C98 C96 C95 C99 4(2) . . . . ?
C105 C99 C95 C94 178.5(12) . . . . ?
C105 C99 C95 C96 -5(2) . . . . ?
C105 C104 C103 F4 -177.7(13) . . . . ?
C105 C104 C103 C102 7(3) . . . . ?
C71 C70 C61 C60 -164.8(11) . . . . ?
C71 C70 C61 C62 62.4(14) . . . . ?
C71 C72 C73 C74 75.9(16) . . . . ?
C95 C94 C93 C92 -175.9(12) . . . . ?
C95 C99 C105 C104 176.9(13) . . . . ?
C18 C19 C20 C21 -65.3(15) . . . . ?
C102 C100 C99 C105 3(2) . . . . ?
C102 C100 C99 C95 -174.8(12) . . . . ?
C61 C70 C71 C72 -177.1(11) . . . . ?
C61 C62 C63 C64 176.7(15) . . . . ?
C72 C73 C74 C75 171.5(15) . . . . ?
C97 C96 C95 C94 6(2) . . . . ?
C97 C96 C95 C99 -170.4(15) . . . . ?
C82 C83 C84 C85 168.3(16) . . . . ?
C19 C20 C21 C22 -167.4(15) . . . . ?
C83 C84 C85 C86 158.6(14) . . . . ?
C84 C85 C86 C87 130.3(15) . . . . ?
C52 C53 C54 C55 169(3) . . . . ?
C20 C21 C22 C23 169.8(18) . . . . ?
C64 C65 C66 C67 173.9(18) . . . . ?
C85 C86 C87 C88 -149.8(16) . . . . ?
C86 C87 C88 C89 133.2(13) . . . . ?
F5A C40 C41 C42 -176.9(10) . . . . ?
F5A C40 C41 Br1A 2.5(15) . . . . ?
C23 C24 C25 C26 175(2) . . . . ?
C55 C56 C57 C58 106(3) . . . . ?
C53 C52 C45 C43 -76(3) . . . . ?
C53 C52 C45 C46 147(2) . . . . ?
C45 C46 C47 C48 67(3) . . . . ?
C45 C52 C53 C54 -168(2) . . . . ?
C54 C55 C56 C57 176(3) . . . . ?
C51 C50 C49 C48 104(3) . . . . ?
C49 C48 C47 C46 -169.9(19) . . . . ?
C47 C46 C45 C43 -161.7(15) . . . . ?
C47 C46 C45 C52 -27(2) . . . . ?
C47 C48 C49 C50 156(2) . . . . ?
C56 C55 C54 C53 -180(3) . . . . ?
C56 C57 C58 C59 107(2) . . . . ?
C63 C64 C65 C66 -174.6(18) . . . . ?
C65 C64 C63 C62 -173.4(18) . . . . ?
C65 C66 C67 C68 157.5(19) . . . . ?
C69 C68 C67 C66 -146(2) . . . . ?
C22 C23 C24 C25 172(2) . . . . ?
C24 C23 C22 C21 -159(2) . . . . ?
C88 C89 C90 C91 -137(2) . . . . ?
C90 C89 C88 C87 151.8(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.239 0.222 0.809 195.6 34.1 ?
2 0.239 0.778 0.191 195.6 33.5 ?
3 0.165 0.810 0.662 21.5 3.9 ?
4 0.835 0.190 0.338 21.5 3.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
# start Validation Reply Form
_vrf_PLAT220_221104li_lidz319366_1_0m 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.4 Ratio
RESPONSE: This Level B alert results from the presence of highly flexible carbon
chains. This gives rise to larger values of Ueq for the carbon atoms in the 
structure.
;
_vrf_PLAT341_221104li_lidz319366_1_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01873 Ang.
RESPONSE: The crystal does not diffract well at high angles, the overall 
moderate quality of data lead to this B level alert. 
;
