# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_240201lu_lgpz258437_0m
_database_code_depnum_ccdc_archive 'CCDC 2356548'
loop_
_audit_author_name
_audit_author_address
BTP-iPr
;Central south university
China
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H102 F4 N8 O2 S5'
_chemical_formula_sum            'C98 H102 F4 N8 O2 S5'
_chemical_formula_weight         1660.17
_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'
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                   8.9288(17)
_cell_length_b                   22.308(4)
_cell_length_c                   24.351(4)
_cell_angle_alpha                85.219(6)
_cell_angle_beta                 82.075(7)
_cell_angle_gamma                87.480(7)
_cell_volume                     4784.8(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6027
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.48
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.3909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1615 before and 0.0943 after correction.
The Ratio of minimum to maximum transmission is 0.5204.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1761
_diffrn_reflns_av_unetI/netI     0.1863
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48852
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        52.979
_diffrn_reflns_theta_max         52.979
_diffrn_reflns_theta_min         1.730
_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 0.989
_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           2.86
_diffrn_source_power             0.19937059999999998
_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                6769
_reflns_number_total             16726
_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       'APEX5 V2023.9-2 (Bruker, 2023)'
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         16726
_refine_ls_number_restraints     878
_refine_ls_R_factor_all          0.2646
_refine_ls_R_factor_gt           0.1464
_refine_ls_restrained_S_all      1.329
_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)+(0.0300P)²+11.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3089
_refine_ls_wR_factor_ref         0.3547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-C40 = C39-C40 = C39-C38 = C37-C38 = C37-C42 = C43-C42 = C43-C44 = C45-C46
 = C45-C44 = C47-C46
 1.5 with sigma of 0.01
 C64A-C63A = C63A-C62A = C62A-C61
 1.5 with sigma of 0.01
 C44-C46
 2.5 with sigma of 0.01
 C42-C44
 2.5 with sigma of 0.01
 C41-C39
 2.5 with sigma of 0.01
 C37-C43
 2.5 with sigma of 0.01
 C40-C38
 2.5 with sigma of 0.01
 C43-C45
 2.5 with sigma of 0.01
 C37-C39
 2.5 with sigma of 0.01
 C45-C47
 2.5 with sigma of 0.01
 C38-C42
 2.5 with sigma of 0.01
 C61-C63A = C62A-C64A
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
N3 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
4. Same fragment restrains
{C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47} sigma for 1-2: 0.02,
1-3: 0.02
as in
{C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64}
5. Others
 Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=Sof(H63C)=
 Sof(H63D)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(1)
 Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
6.a Riding coordinates:
 C36(H36A,H36B), C41(H41A,H41B,H41C), C43(H43A,H43B), C47(H47A,H47B,H47C),
 C53(H53A,H53B), C58(H58A,H58B,H58C), C64(H64A,H64B,H64C), C64A(H64D,H64E,H64F)
6.b Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C28(H28), C37(H37), C54(H54), C76(H76), C79(H79), C82(H82)
6.c Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B), C44(H44A,
 H44B), C45(H45A,H45B), C46(H46A,H46B), C55(H55A,H55B), C56(H56A,H56B),
 C57(H57A,H57B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C61(H61C,H61D),
  C62(H62A,H62B), C63(H63A,H63B), C62A(H62C,H62D), C63A(H63C,H63D)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C13(H13), C18(H18), C20(H20), C72(H72), C74(H74), C86(H86),
 C90(H90), C93(H93)
6.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C77(H77A,H77B,H77C), C78(H78A,
 H78B,H78C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.5421(3) 0.25940(13) 0.40894(8) 0.0842(8) Uani 1 1 d . U . . .
S2 S 0.2321(3) 0.40161(13) 0.44919(8) 0.0846(8) Uani 1 1 d . U . . .
S3 S -0.0369(3) 0.48402(13) 0.63772(9) 0.0875(8) Uani 1 1 d . U . . .
S4 S 0.1353(2) 0.35265(12) 0.80828(8) 0.0756(7) Uani 1 1 d . U . . .
S5 S 0.4282(3) 0.20222(13) 0.83034(9) 0.0949(9) Uani 1 1 d . U . . .
F1 F 1.0121(8) 0.0535(3) 0.1367(3) 0.151(3) Uani 1 1 d . U . . .
F2 F 1.0723(8) 0.0236(3) 0.2384(3) 0.149(3) Uani 1 1 d . U . . .
F3 F 0.9144(6) -0.0529(3) 0.9858(3) 0.120(2) Uani 1 1 d . U . . .
F4 F 0.7995(7) -0.0395(3) 1.0916(3) 0.136(2) Uani 1 1 d . U . . .
O1 O 0.7435(8) 0.1879(4) 0.3521(3) 0.118(3) Uani 1 1 d . U . . .
O2 O 0.5801(7) 0.1102(3) 0.8804(2) 0.103(2) Uani 1 1 d . U . . .
N1 N 0.6527(10) 0.2049(5) 0.0712(3) 0.112(3) Uani 1 1 d . U . . .
N2 N 0.4304(13) 0.3370(6) 0.1677(4) 0.145(4) Uani 1 1 d . U . . .
N3 N 0.3995(9) 0.2891(4) 0.5537(3) 0.102(2) Uani 1 1 d . U . . .
N4 N 0.3752(8) 0.2727(4) 0.6897(3) 0.098(2) Uani 1 1 d . U . . .
N5 N 0.0540(8) 0.4544(4) 0.5830(3) 0.088(2) Uani 1 1 d . U . . .
N6 N 0.0256(7) 0.4385(4) 0.6861(3) 0.080(2) Uani 1 1 d . U . . .
N7 N 0.1122(11) 0.2032(5) 1.0751(3) 0.120(3) Uani 1 1 d . U . . .
N8 N 0.3867(13) 0.0932(6) 1.1713(4) 0.150(4) Uani 1 1 d . U . . .
C1 C 0.8478(11) 0.1309(5) 0.1673(4) 0.097(3) Uani 1 1 d . U . . .
H1 H 0.829001 0.140514 0.130046 0.116 Uiso 1 1 calc R U . . .
C2 C 0.9416(13) 0.0856(6) 0.1786(5) 0.110(3) Uani 1 1 d . U . . .
C3 C 0.9779(13) 0.0707(6) 0.2319(5) 0.111(3) Uani 1 1 d . U . . .
C4 C 0.9124(12) 0.1025(5) 0.2743(4) 0.105(3) Uani 1 1 d . U . . .
H4 H 0.934509 0.092402 0.311078 0.126 Uiso 1 1 calc R U . . .
C5 C 0.8151(11) 0.1489(5) 0.2637(4) 0.093(2) Uani 1 1 d . U . . .
C6 C 0.7756(10) 0.1650(5) 0.2097(4) 0.085(2) Uani 1 1 d . U . . .
C7 C 0.6691(9) 0.2178(5) 0.2127(3) 0.080(2) Uani 1 1 d . U . . .
C8 C 0.6066(10) 0.2444(5) 0.1684(4) 0.089(2) Uani 1 1 d . U . . .
C9 C 0.6327(10) 0.2234(5) 0.1146(3) 0.091(3) Uani 1 1 d . U . . .
C10 C 0.5056(13) 0.2951(6) 0.1684(4) 0.104(3) Uani 1 1 d . U . . .
C11 C 0.6423(10) 0.2334(5) 0.2718(3) 0.080(2) Uani 1 1 d . U . . .
C12 C 0.7295(11) 0.1892(5) 0.3022(4) 0.093(3) Uani 1 1 d . U . . .
C13 C 0.5499(9) 0.2793(4) 0.2922(3) 0.077(2) Uani 1 1 d . U . . .
H13 H 0.512950 0.305283 0.263794 0.092 Uiso 1 1 calc R U . . .
C14 C 0.4979(9) 0.2962(4) 0.3458(3) 0.075(2) Uani 1 1 d . U . . .
C15 C 0.3977(9) 0.3454(4) 0.3550(3) 0.071(2) Uani 1 1 d . U . . .
C16 C 0.3403(9) 0.3862(4) 0.3104(3) 0.072(2) Uani 1 1 d . U . . .
C17 C 0.4296(10) 0.4356(5) 0.2868(3) 0.080(2) Uani 1 1 d . U . . .
C18 C 0.3748(9) 0.4750(5) 0.2469(3) 0.084(2) Uani 1 1 d . U . . .
H18 H 0.430148 0.509631 0.232559 0.100 Uiso 1 1 calc R U . . .
C19 C 0.2376(11) 0.4646(5) 0.2271(4) 0.092(2) Uani 1 1 d . U . . .
C20 C 0.1537(10) 0.4175(5) 0.2520(4) 0.085(2) Uani 1 1 d . U . . .
H20 H 0.056706 0.412969 0.241276 0.102 Uiso 1 1 calc R U . . .
C21 C 0.2024(10) 0.3758(5) 0.2920(3) 0.079(2) Uani 1 1 d . U . . .
C22 C 0.1064(11) 0.3233(5) 0.3151(4) 0.092(3) Uani 1 1 d . U . . .
H22 H 0.154613 0.302412 0.346432 0.110 Uiso 1 1 calc R U . . .
C23 C 0.1073(14) 0.2788(6) 0.2715(5) 0.129(4) Uani 1 1 d . U . . .
H23A H 0.065269 0.298360 0.239164 0.193 Uiso 1 1 calc R U . . .
H23B H 0.045895 0.244472 0.286994 0.193 Uiso 1 1 calc R U . . .
H23C H 0.211481 0.264559 0.259946 0.193 Uiso 1 1 calc R U . . .
C24 C -0.0550(11) 0.3419(6) 0.3385(5) 0.137(4) Uani 1 1 d . U . . .
H24A H -0.052153 0.374944 0.362498 0.206 Uiso 1 1 calc R U . . .
H24B H -0.104143 0.307535 0.360323 0.206 Uiso 1 1 calc R U . . .
H24C H -0.112053 0.355274 0.307889 0.206 Uiso 1 1 calc R U . . .
C25 C 0.1855(12) 0.5051(6) 0.1786(4) 0.108(3) Uani 1 1 d . U . . .
H25 H 0.072681 0.504057 0.182270 0.130 Uiso 1 1 calc R U . . .
C26 C 0.2495(12) 0.4787(6) 0.1241(4) 0.115(4) Uani 1 1 d . U . . .
H26A H 0.203447 0.499985 0.093408 0.173 Uiso 1 1 calc R U . . .
H26B H 0.226699 0.435882 0.126376 0.173 Uiso 1 1 calc R U . . .
H26C H 0.359321 0.483133 0.117395 0.173 Uiso 1 1 calc R U . . .
C27 C 0.2283(15) 0.5717(7) 0.1802(5) 0.147(5) Uani 1 1 d . U . . .
H27A H 0.338521 0.574659 0.173021 0.221 Uiso 1 1 calc R U . . .
H27B H 0.191090 0.585555 0.216902 0.221 Uiso 1 1 calc R U . . .
H27C H 0.182167 0.596824 0.151649 0.221 Uiso 1 1 calc R U . . .
C28 C 0.5796(11) 0.4483(6) 0.3056(4) 0.097(3) Uani 1 1 d . U . . .
H28 H 0.611359 0.411741 0.328225 0.117 Uiso 1 1 calc R U . . .
C29 C 0.7012(10) 0.4595(6) 0.2574(4) 0.122(4) Uani 1 1 d . U . . .
H29A H 0.658238 0.482497 0.226853 0.183 Uiso 1 1 calc R U . . .
H29B H 0.743741 0.420945 0.244896 0.183 Uiso 1 1 calc R U . . .
H29C H 0.781148 0.482421 0.268881 0.183 Uiso 1 1 calc R U . . .
C30 C 0.5612(15) 0.4988(7) 0.3418(5) 0.155(5) Uani 1 1 d . U . . .
H30A H 0.655432 0.503241 0.357275 0.233 Uiso 1 1 calc R U . . .
H30B H 0.478847 0.490634 0.372195 0.233 Uiso 1 1 calc R U . . .
H30C H 0.537087 0.536067 0.320027 0.233 Uiso 1 1 calc R U . . .
C31 C 0.3532(9) 0.3506(4) 0.4123(3) 0.073(2) Uani 1 1 d . U . . .
C32 C 0.4218(9) 0.3074(5) 0.4467(3) 0.076(2) Uani 1 1 d . U . . .
C33 C 0.3704(9) 0.3153(5) 0.5036(3) 0.078(2) Uani 1 1 d . U . . .
C34 C 0.2745(9) 0.3646(5) 0.5111(3) 0.077(2) Uani 1 1 d . U . . .
C35 C 0.2359(9) 0.3685(5) 0.5695(3) 0.075(2) Uani 1 1 d . U . . .
C36 C 0.4425(15) 0.2235(6) 0.5609(5) 0.152(3) Uani 1 1 d . U . . .
H36A H 0.532726 0.214638 0.533990 0.183 Uiso 1 1 d R U . . .
H36B H 0.465206 0.209248 0.598580 0.183 Uiso 1 1 d R U . . .
C37 C 0.3166(16) 0.1831(6) 0.5522(9) 0.250(3) Uani 1 1 d D U . . .
H37 H 0.338970 0.185283 0.510740 0.300 Uiso 1 1 calc R U . . .
C38 C 0.1517(18) 0.1995(8) 0.5545(7) 0.262(4) Uani 1 1 d D U . . .
H38A H 0.138340 0.243886 0.549867 0.315 Uiso 1 1 calc R U . . .
H38B H 0.098344 0.185603 0.591455 0.315 Uiso 1 1 calc R U . . .
C39 C 0.0821(18) 0.1715(7) 0.5093(9) 0.272(4) Uani 1 1 d D U . . .
H39A H 0.156401 0.142328 0.491463 0.327 Uiso 1 1 calc R U . . .
H39B H -0.007680 0.148972 0.526659 0.327 Uiso 1 1 calc R U . . .
C40 C 0.036(2) 0.2166(10) 0.4659(7) 0.275(5) Uani 1 1 d D U . . .
H40A H 0.043168 0.197706 0.430282 0.330 Uiso 1 1 calc R U . . .
H40B H 0.107576 0.250053 0.460631 0.330 Uiso 1 1 calc R U . . .
C41 C -0.122(2) 0.2416(10) 0.4807(10) 0.290(7) Uani 1 1 d D U . . .
H41A H -0.134650 0.278540 0.456785 0.435 Uiso 1 1 d R U . . .
H41B H -0.140980 0.250710 0.519755 0.435 Uiso 1 1 d R U . . .
H41C H -0.193270 0.211910 0.473805 0.435 Uiso 1 1 d R U . . .
C42 C 0.3459(16) 0.1161(6) 0.5612(8) 0.279(4) Uani 1 1 d D U . . .
H42A H 0.294289 0.101373 0.598195 0.334 Uiso 1 1 calc R U . . .
H42B H 0.303130 0.095539 0.532705 0.334 Uiso 1 1 calc R U . . .
C43 C 0.5127(18) 0.1007(8) 0.5579(7) 0.304(4) Uani 1 1 d D U . . .
H43A H 0.569534 0.130266 0.574266 0.364 Uiso 1 1 d R U . . .
H43B H 0.526744 0.060606 0.577506 0.364 Uiso 1 1 d R U . . .
C44 C 0.589(2) 0.0996(10) 0.4988(8) 0.318(5) Uani 1 1 d D U . . .
H44A H 0.515965 0.086152 0.475572 0.382 Uiso 1 1 calc R U . . .
H44B H 0.617185 0.141008 0.484519 0.382 Uiso 1 1 calc R U . . .
C45 C 0.727(2) 0.0593(12) 0.4930(7) 0.329(5) Uani 1 1 d D U . . .
H45A H 0.703990 0.020360 0.514546 0.395 Uiso 1 1 calc R U . . .
H45B H 0.808152 0.077677 0.509031 0.395 Uiso 1 1 calc R U . . .
C46 C 0.782(3) 0.0478(12) 0.4337(7) 0.339(6) Uani 1 1 d D U . . .
H46A H 0.814029 0.086201 0.412923 0.407 Uiso 1 1 calc R U . . .
H46B H 0.698155 0.032832 0.416645 0.407 Uiso 1 1 calc R U . . .
C47 C 0.914(2) 0.0024(12) 0.4285(6) 0.365(8) Uani 1 1 d D U . . .
H47A H 0.969619 0.004521 0.460223 0.547 Uiso 1 1 d R U . . .
H47B H 0.981649 0.011431 0.393833 0.547 Uiso 1 1 d R U . . .
H47C H 0.875499 -0.038129 0.428913 0.547 Uiso 1 1 d R U . . .
C48 C 0.3171(9) 0.3207(5) 0.5950(3) 0.081(2) Uani 1 1 d . U . . .
C49 C 0.3026(9) 0.3139(4) 0.6544(3) 0.076(2) Uani 1 1 d . U . . .
C50 C 0.2053(9) 0.3514(4) 0.6867(3) 0.070(2) Uani 1 1 d . U . . .
C51 C 0.1211(9) 0.3995(4) 0.6612(3) 0.072(2) Uani 1 1 d . U . . .
C52 C 0.1372(9) 0.4071(5) 0.6017(3) 0.076(2) Uani 1 1 d . U . . .
C53 C 0.5475(12) 0.2523(7) 0.6825(5) 0.148(4) Uani 1 1 d . U . . .
H53A H 0.596750 0.242237 0.645269 0.177 Uiso 1 1 d R U . . .
H53B H 0.559530 0.216457 0.708549 0.177 Uiso 1 1 d R U . . .
C54 C 0.6748(15) 0.3039(8) 0.6943(6) 0.179(4) Uani 1 1 d D U . . .
H54 H 0.649508 0.315520 0.733361 0.215 Uiso 1 1 calc R U . . .
C55 C 0.6667(17) 0.3576(8) 0.6562(6) 0.201(5) Uani 1 1 d D U . . .
H55A H 0.725979 0.389102 0.668766 0.241 Uiso 1 1 calc R U . . .
H55B H 0.559993 0.372532 0.659209 0.241 Uiso 1 1 calc R U . . .
C56 C 0.7238(18) 0.3501(9) 0.5944(5) 0.209(5) Uani 1 1 d D U . . .
H56A H 0.835077 0.343703 0.589377 0.251 Uiso 1 1 calc R U . . .
H56B H 0.678653 0.314270 0.582737 0.251 Uiso 1 1 calc R U . . .
C57 C 0.6815(19) 0.4056(9) 0.5583(6) 0.224(6) Uani 1 1 d D U . . .
H57A H 0.714701 0.441802 0.573609 0.269 Uiso 1 1 calc R U . . .
H57B H 0.570023 0.408844 0.560182 0.269 Uiso 1 1 calc R U . . .
C58 C 0.752(2) 0.4048(10) 0.4971(6) 0.251(8) Uani 1 1 d D U . . .
H58A H 0.700756 0.435988 0.474949 0.376 Uiso 1 1 d R U . . .
H58B H 0.739226 0.365378 0.483629 0.376 Uiso 1 1 d R U . . .
H58C H 0.859746 0.412988 0.493639 0.376 Uiso 1 1 d R U . . .
C59 C 0.8235(17) 0.2706(8) 0.6888(7) 0.212(5) Uani 1 1 d D U . . .
H59A H 0.904658 0.299543 0.688613 0.254 Uiso 1 1 calc R U . . .
H59B H 0.839648 0.252369 0.652673 0.254 Uiso 1 1 calc R U . . .
C60 C 0.8364(17) 0.2209(9) 0.7357(7) 0.232(5) Uani 1 1 d D U . . .
H60A H 0.801122 0.237536 0.771841 0.279 Uiso 1 1 calc R U . . .
H60B H 0.768847 0.188081 0.731402 0.279 Uiso 1 1 calc R U . . .
C61 C 0.9919(19) 0.1956(10) 0.7364(8) 0.252(6) Uani 1 1 d D U . . .
H61A H 1.059545 0.229785 0.725261 0.302 Uiso 0.344(12) 1 calc R U P A 1
H61B H 1.000953 0.183805 0.775943 0.302 Uiso 0.344(12) 1 calc R U P A 1
H61C H 1.057234 0.224267 0.750030 0.302 Uiso 0.656(12) 1 calc R U P A 2
H61D H 1.037632 0.184882 0.698979 0.302 Uiso 0.656(12) 1 calc R U P A 2
C62 C 1.058(3) 0.1472(13) 0.7064(13) 0.259(7) Uani 0.344(12) 1 d D U P A 1
H62A H 1.015190 0.147810 0.670935 0.310 Uiso 0.344(12) 1 calc R U P A 1
H62B H 1.030629 0.108831 0.728158 0.310 Uiso 0.344(12) 1 calc R U P A 1
C63 C 1.231(3) 0.1492(17) 0.694(2) 0.266(8) Uani 0.344(12) 1 d D U P A 1
H63A H 1.268954 0.174846 0.719642 0.319 Uiso 0.344(12) 1 calc R U P A 1
H63B H 1.259079 0.167546 0.655370 0.319 Uiso 0.344(12) 1 calc R U P A 1
C64 C 1.305(5) 0.086(2) 0.6992(16) 0.281(11) Uani 0.344(12) 1 d D U P A 1
H64A H 1.260267 0.058787 0.676700 0.422 Uiso 0.344(12) 1 d R U P A 1
H64B H 1.291077 0.069957 0.738200 0.422 Uiso 0.344(12) 1 d R U P A 1
H64C H 1.413107 0.089147 0.685870 0.422 Uiso 0.344(12) 1 d R U P A 1
C62A C 0.968(2) 0.1412(11) 0.7757(12) 0.257(7) Uani 0.656(12) 1 d D U P A 2
H62C H 0.929972 0.108887 0.756414 0.309 Uiso 0.656(12) 1 calc R U P A 2
H62D H 0.890467 0.150692 0.807089 0.309 Uiso 0.656(12) 1 calc R U P A 2
C63A C 1.110(3) 0.1188(12) 0.7981(9) 0.274(8) Uani 0.656(12) 1 d D U P A 2
H63C H 1.151896 0.152030 0.815043 0.328 Uiso 0.656(12) 1 calc R U P A 2
H63D H 1.084131 0.086417 0.827892 0.328 Uiso 0.656(12) 1 calc R U P A 2
C64A C 1.228(3) 0.0951(16) 0.7554(14) 0.280(9) Uani 0.656(12) 1 d D U P A 2
H64D H 1.299981 0.127126 0.743712 0.420 Uiso 0.656(12) 1 d R U P A 2
H64E H 1.181691 0.084926 0.723272 0.420 Uiso 0.656(12) 1 d R U P A 2
H64F H 1.281181 0.059426 0.770452 0.420 Uiso 0.656(12) 1 d R U P A 2
C65 C 0.2156(9) 0.3339(4) 0.7432(3) 0.072(2) Uani 1 1 d . U . . .
C66 C 0.3201(9) 0.2844(5) 0.7444(3) 0.082(2) Uani 1 1 d . U . . .
C67 C 0.3345(10) 0.2614(5) 0.7996(3) 0.085(2) Uani 1 1 d . U . . .
C68 C 0.2378(9) 0.2926(4) 0.8367(3) 0.077(2) Uani 1 1 d . U . . .
C69 C 0.2393(9) 0.2705(4) 0.8924(3) 0.071(2) Uani 1 1 d . U . . .
C70 C 0.1406(9) 0.2966(4) 0.9404(3) 0.070(2) Uani 1 1 d . U . . .
C71 C -0.0104(9) 0.2803(4) 0.9512(3) 0.074(2) Uani 1 1 d . U . . .
C72 C -0.0991(10) 0.3047(4) 0.9965(3) 0.079(2) Uani 1 1 d . U . . .
H72 H -0.202054 0.294009 1.004571 0.095 Uiso 1 1 calc R U . . .
C73 C -0.0463(10) 0.3428(5) 1.0297(3) 0.081(2) Uani 1 1 d . U . . .
C74 C 0.1056(9) 0.3599(4) 1.0172(3) 0.080(2) Uani 1 1 d . U . . .
H74 H 0.143570 0.387798 1.038805 0.096 Uiso 1 1 calc R U . . .
C75 C 0.2009(9) 0.3358(4) 0.9732(3) 0.070(2) Uani 1 1 d . U . . .
C76 C 0.3668(10) 0.3561(5) 0.9610(4) 0.089(3) Uani 1 1 d . U . . .
H76 H 0.420056 0.331533 0.931185 0.107 Uiso 1 1 calc R U . . .
C77 C 0.3744(14) 0.4199(6) 0.9394(6) 0.143(5) Uani 1 1 d . U . . .
H77A H 0.323904 0.445303 0.967818 0.215 Uiso 1 1 calc R U . . .
H77B H 0.323710 0.425916 0.906019 0.215 Uiso 1 1 calc R U . . .
H77C H 0.480450 0.430842 0.929994 0.215 Uiso 1 1 calc R U . . .
C78 C 0.4497(12) 0.3441(6) 1.0120(5) 0.124(4) Uani 1 1 d . U . . .
H78A H 0.551342 0.360285 1.003610 0.186 Uiso 1 1 calc R U . . .
H78B H 0.457584 0.300666 1.021576 0.186 Uiso 1 1 calc R U . . .
H78C H 0.393271 0.363751 1.043359 0.186 Uiso 1 1 calc R U . . .
C79 C -0.1447(10) 0.3655(5) 1.0792(4) 0.090(3) Uani 1 1 d . U . . .
H79 H -0.244717 0.346636 1.080320 0.108 Uiso 1 1 calc R U . . .
C80 C -0.1751(14) 0.4300(6) 1.0736(4) 0.133(4) Uani 1 1 d . U . . .
H80A H -0.255398 0.441101 1.103030 0.200 Uiso 1 1 calc R U . . .
H80B H -0.207345 0.441471 1.037217 0.200 Uiso 1 1 calc R U . . .
H80C H -0.083004 0.451076 1.076855 0.200 Uiso 1 1 calc R U . . .
C81 C -0.0853(11) 0.3422(6) 1.1335(4) 0.109(4) Uani 1 1 d . U . . .
H81A H 0.009758 0.361474 1.135978 0.163 Uiso 1 1 calc R U . . .
H81B H -0.067639 0.298483 1.133948 0.163 Uiso 1 1 calc R U . . .
H81C H -0.160155 0.351687 1.165194 0.163 Uiso 1 1 calc R U . . .
C82 C -0.0770(9) 0.2373(5) 0.9171(3) 0.079(2) Uani 1 1 d . U . . .
H82 H -0.013438 0.238341 0.879885 0.095 Uiso 1 1 calc R U . . .
C83 C -0.2397(11) 0.2546(5) 0.9071(4) 0.101(3) Uani 1 1 d . U . . .
H83A H -0.272412 0.227507 0.881747 0.151 Uiso 1 1 calc R U . . .
H83B H -0.244107 0.296147 0.890707 0.151 Uiso 1 1 calc R U . . .
H83C H -0.306705 0.251159 0.942627 0.151 Uiso 1 1 calc R U . . .
C84 C -0.0642(11) 0.1741(5) 0.9439(4) 0.101(3) Uani 1 1 d . U . . .
H84A H -0.123463 0.171742 0.980944 0.151 Uiso 1 1 calc R U . . .
H84B H 0.042114 0.163691 0.947147 0.151 Uiso 1 1 calc R U . . .
H84C H -0.103019 0.145908 0.920899 0.151 Uiso 1 1 calc R U . . .
C85 C 0.3371(9) 0.2200(4) 0.8957(3) 0.076(2) Uani 1 1 d . U . . .
C86 C 0.3516(9) 0.1891(4) 0.9480(3) 0.076(2) Uani 1 1 d . U . . .
H86 H 0.287514 0.205987 0.977660 0.091 Uiso 1 1 calc R U . . .
C87 C 0.4368(9) 0.1405(4) 0.9658(3) 0.070(2) Uani 1 1 d . U . . .
C88 C 0.5523(10) 0.1072(5) 0.9318(4) 0.085(2) Uani 1 1 d . U . . .
C89 C 0.6301(10) 0.0638(5) 0.9694(4) 0.083(2) Uani 1 1 d . U . . .
C90 C 0.7463(10) 0.0220(5) 0.9549(4) 0.088(2) Uani 1 1 d . U . . .
H90 H 0.784166 0.016673 0.917123 0.105 Uiso 1 1 calc R U . . .
C91 C 0.8029(11) -0.0107(5) 0.9973(5) 0.095(3) Uani 1 1 d . U . . .
C92 C 0.7408(12) -0.0039(5) 1.0515(5) 0.093(3) Uani 1 1 d . U . . .
C93 C 0.6292(11) 0.0345(5) 1.0658(4) 0.091(3) Uani 1 1 d . U . . .
H93 H 0.590149 0.037778 1.103736 0.109 Uiso 1 1 calc R U . . .
C94 C 0.5694(10) 0.0705(4) 1.0237(4) 0.079(2) Uani 1 1 d . U . . .
C95 C 0.4430(9) 0.1170(4) 1.0247(3) 0.074(2) Uani 1 1 d . U . . .
C96 C 0.3498(10) 0.1322(5) 1.0704(3) 0.083(2) Uani 1 1 d . U . . .
C97 C 0.2179(12) 0.1708(5) 1.0715(3) 0.092(3) Uani 1 1 d . U . . .
C98 C 0.3693(12) 0.1106(5) 1.1261(5) 0.103(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C14 1.767(8) . ?
S1 C32 1.714(8) . ?
S2 C31 1.751(8) . ?
S2 C34 1.738(8) . ?
S3 N5 1.634(7) . ?
S3 N6 1.631(7) . ?
S4 C65 1.724(7) . ?
S4 C68 1.739(9) . ?
S5 C67 1.707(9) . ?
S5 C85 1.754(7) . ?
F1 C2 1.361(10) . ?
F2 C3 1.331(12) . ?
F3 C91 1.357(10) . ?
F4 C92 1.353(10) . ?
O1 C12 1.236(10) . ?
O2 C88 1.238(10) . ?
N1 C9 1.157(10) . ?
N2 C10 1.128(13) . ?
N3 C33 1.362(11) . ?
N3 C36 1.499(14) . ?
N3 C48 1.384(10) . ?
N4 C49 1.404(10) . ?
N4 C53 1.576(12) . ?
N4 C66 1.396(9) . ?
N5 C52 1.348(10) . ?
N6 C51 1.315(10) . ?
N7 C97 1.162(11) . ?
N8 C98 1.165(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.320(14) . ?
C1 C6 1.403(11) . ?
C2 C3 1.391(15) . ?
C3 C4 1.354(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.353(13) . ?
C5 C6 1.421(12) . ?
C5 C12 1.467(12) . ?
C6 C7 1.481(12) . ?
C7 C8 1.365(12) . ?
C7 C11 1.492(11) . ?
C8 C9 1.412(11) . ?
C8 C10 1.414(15) . ?
C11 C12 1.449(13) . ?
C11 C13 1.368(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(10) . ?
C14 C15 1.399(11) . ?
C15 C16 1.490(11) . ?
C15 C31 1.410(10) . ?
C16 C17 1.423(12) . ?
C16 C21 1.401(11) . ?
C17 C18 1.382(12) . ?
C17 C28 1.519(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.412(13) . ?
C19 C20 1.367(13) . ?
C19 C25 1.539(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(12) . ?
C21 C22 1.505(13) . ?
C22 H22 1.0000 . ?
C22 C23 1.512(14) . ?
C22 C24 1.528(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.527(14) . ?
C25 C27 1.554(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.497(12) . ?
C28 C30 1.478(15) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.401(11) . ?
C32 C33 1.421(10) . ?
C33 C34 1.372(11) . ?
C34 C35 1.425(10) . ?
C35 C48 1.412(12) . ?
C35 C52 1.411(10) . ?
C36 H36A 0.9899 . ?
C36 H36B 0.9901 . ?
C36 C37 1.520(16) . ?
C37 H37 1.0000 . ?
C37 C38 1.496(9) . ?
C37 C42 1.508(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.527(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.484(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.502(9) . ?
C41 H41A 0.9801 . ?
C41 H41B 0.9797 . ?
C41 H41C 0.9799 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.507(9) . ?
C43 H43A 0.9898 . ?
C43 H43B 0.9901 . ?
C43 C44 1.506(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.491(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.499(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.516(9) . ?
C47 H47A 0.9798 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9803 . ?
C48 C49 1.431(11) . ?
C49 C50 1.388(10) . ?
C50 C51 1.431(11) . ?
C50 C65 1.413(10) . ?
C51 C52 1.434(10) . ?
C53 H53A 0.9897 . ?
C53 H53B 0.9903 . ?
C53 C54 1.72(2) . ?
C54 H54 1.0000 . ?
C54 C55 1.460(14) . ?
C54 C59 1.487(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.541(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.522(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.537(14) . ?
C58 H58A 0.9798 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9799 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.537(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.477(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C61 C62 1.42(2) . ?
C61 C62A 1.486(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.53(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.54(2) . ?
C64 H64A 0.9802 . ?
C64 H64B 0.9801 . ?
C64 H64C 0.9800 . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C63A 1.494(10) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.488(10) . ?
C64A H64D 0.9801 . ?
C64A H64E 0.9799 . ?
C64A H64F 0.9800 . ?
C65 C66 1.415(11) . ?
C66 C67 1.418(11) . ?
C67 C68 1.373(10) . ?
C68 C69 1.406(10) . ?
C69 C70 1.504(10) . ?
C69 C85 1.398(11) . ?
C70 C71 1.396(11) . ?
C70 C75 1.404(12) . ?
C71 C72 1.401(10) . ?
C71 C82 1.509(13) . ?
C72 H72 0.9500 . ?
C72 C73 1.361(12) . ?
C73 C74 1.410(12) . ?
C73 C79 1.501(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.401(10) . ?
C75 C76 1.551(12) . ?
C76 H76 1.0000 . ?
C76 C77 1.476(14) . ?
C76 C78 1.531(13) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 1.0000 . ?
C79 C80 1.452(14) . ?
C79 C81 1.534(13) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C82 C83 1.533(12) . ?
C82 C84 1.510(13) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.415(11) . ?
C86 H86 0.9500 . ?
C86 C87 1.372(11) . ?
C87 C88 1.449(11) . ?
C87 C95 1.495(11) . ?
C88 C89 1.493(12) . ?
C89 C90 1.393(12) . ?
C89 C94 1.375(11) . ?
C90 H90 0.9500 . ?
C90 C91 1.356(13) . ?
C91 C92 1.378(14) . ?
C92 C93 1.314(12) . ?
C93 H93 0.9500 . ?
C93 C94 1.398(12) . ?
C94 C95 1.498(11) . ?
C95 C96 1.351(10) . ?
C96 C97 1.427(13) . ?
C96 C98 1.432(14) . ?

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
C32 S1 C14 91.2(4) . . ?
C34 S2 C31 89.4(4) . . ?
N6 S3 N5 99.1(4) . . ?
C65 S4 C68 88.5(4) . . ?
C67 S5 C85 90.0(4) . . ?
C33 N3 C36 121.1(9) . . ?
C33 N3 C48 108.1(8) . . ?
C48 N3 C36 123.8(9) . . ?
C49 N4 C53 127.2(8) . . ?
C66 N4 C49 107.6(7) . . ?
C66 N4 C53 112.5(8) . . ?
C52 N5 S3 106.9(5) . . ?
C51 N6 S3 107.5(5) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.6(10) . . ?
C6 C1 H1 119.7 . . ?
F1 C2 C3 117.8(10) . . ?
C1 C2 F1 119.7(11) . . ?
C1 C2 C3 122.4(10) . . ?
F2 C3 C2 117.0(10) . . ?
F2 C3 C4 123.6(11) . . ?
C4 C3 C2 119.4(11) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(11) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 122.6(9) . . ?
C4 C5 C12 129.4(10) . . ?
C6 C5 C12 108.0(9) . . ?
C1 C6 C5 115.8(9) . . ?
C1 C6 C7 135.6(9) . . ?
C5 C6 C7 108.6(8) . . ?
C6 C7 C11 107.6(8) . . ?
C8 C7 C6 124.0(8) . . ?
C8 C7 C11 128.4(9) . . ?
C7 C8 C9 123.6(9) . . ?
C7 C8 C10 126.7(8) . . ?
C9 C8 C10 109.7(9) . . ?
N1 C9 C8 178.4(12) . . ?
N2 C10 C8 177.0(15) . . ?
C12 C11 C7 105.9(8) . . ?
C13 C11 C7 126.1(9) . . ?
C13 C11 C12 128.0(8) . . ?
O1 C12 C5 123.5(10) . . ?
O1 C12 C11 126.4(9) . . ?
C11 C12 C5 109.8(8) . . ?
C11 C13 H13 113.0 . . ?
C11 C13 C14 134.0(9) . . ?
C14 C13 H13 113.0 . . ?
C13 C14 S1 126.4(7) . . ?
C15 C14 S1 111.7(6) . . ?
C15 C14 C13 121.9(8) . . ?
C14 C15 C16 124.8(6) . . ?
C14 C15 C31 111.3(8) . . ?
C31 C15 C16 123.8(7) . . ?
C17 C16 C15 118.2(8) . . ?
C21 C16 C15 120.6(9) . . ?
C21 C16 C17 121.2(9) . . ?
C16 C17 C28 122.7(9) . . ?
C18 C17 C16 118.7(9) . . ?
C18 C17 C28 118.5(10) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(10) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C25 120.4(10) . . ?
C20 C19 C18 118.3(10) . . ?
C20 C19 C25 121.3(10) . . ?
C19 C20 H20 118.1 . . ?
C19 C20 C21 123.7(9) . . ?
C21 C20 H20 118.1 . . ?
C16 C21 C22 122.8(9) . . ?
C20 C21 C16 116.9(9) . . ?
C20 C21 C22 120.3(9) . . ?
C21 C22 H22 107.2 . . ?
C21 C22 C23 110.1(8) . . ?
C21 C22 C24 113.3(9) . . ?
C23 C22 H22 107.2 . . ?
C23 C22 C24 111.4(10) . . ?
C24 C22 H22 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25 107.7 . . ?
C19 C25 C27 112.0(10) . . ?
C26 C25 C19 108.7(9) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 112.7(9) . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C28 H28 107.5 . . ?
C29 C28 C17 112.0(8) . . ?
C29 C28 H28 107.5 . . ?
C30 C28 C17 110.5(9) . . ?
C30 C28 H28 107.5 . . ?
C30 C28 C29 111.6(10) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C31 S2 132.7(7) . . ?
C32 C31 S2 113.3(5) . . ?
C32 C31 C15 114.0(7) . . ?
C31 C32 S1 111.8(5) . . ?
C31 C32 C33 110.6(7) . . ?
C33 C32 S1 137.7(7) . . ?
N3 C33 C32 136.6(8) . . ?
N3 C33 C34 110.1(7) . . ?
C34 C33 C32 113.2(8) . . ?
C33 C34 S2 113.4(6) . . ?
C33 C34 C35 107.5(7) . . ?
C35 C34 S2 139.1(7) . . ?
C48 C35 C34 105.9(7) . . ?
C52 C35 C34 133.2(8) . . ?
C52 C35 C48 120.9(7) . . ?
N3 C36 H36A 109.3 . . ?
N3 C36 H36B 114.8 . . ?
N3 C36 C37 112.8(10) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 108.6 . . ?
C37 C36 H36B 103.0 . . ?
C36 C37 H37 96.0 . . ?
C38 C37 C36 127.2(11) . . ?
C38 C37 H37 96.0 . . ?
C38 C37 C42 112.5(8) . . ?
C42 C37 C36 116.9(10) . . ?
C42 C37 H37 96.0 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C37 C38 C39 111.4(8) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C38 113.0(9) . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C39 C40 C41 112.5(9) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C40 C41 H41A 108.4 . . ?
C40 C41 H41B 111.4 . . ?
C40 C41 H41C 108.6 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.4 . . ?
C37 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C37 111.4(8) . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C42 C43 H43A 113.4 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 C42 112.4(9) . . ?
C44 C43 H43A 104.3 . . ?
C44 C43 H43B 108.8 . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 C43 113.2(9) . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C44 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
C44 C45 C46 112.8(10) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C45 C46 C47 112.5(10) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47A 108.4 . . ?
C46 C47 H47B 110.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.4 . . ?
H47B C47 H47C 109.5 . . ?
N3 C48 C35 108.4(7) . . ?
N3 C48 C49 133.0(9) . . ?
C35 C48 C49 118.5(7) . . ?
N4 C49 C48 130.0(7) . . ?
C50 C49 N4 108.9(6) . . ?
C50 C49 C48 121.1(8) . . ?
C49 C50 C51 120.8(7) . . ?
C49 C50 C65 108.1(7) . . ?
C65 C50 C51 131.1(7) . . ?
N6 C51 C50 127.7(7) . . ?
N6 C51 C52 114.0(8) . . ?
C50 C51 C52 118.3(7) . . ?
N5 C52 C35 127.2(7) . . ?
N5 C52 C51 112.5(7) . . ?
C35 C52 C51 120.2(8) . . ?
N4 C53 H53A 118.7 . . ?
N4 C53 H53B 108.0 . . ?
N4 C53 C54 117.1(10) . . ?
H53A C53 H53B 107.3 . . ?
C54 C53 H53A 97.6 . . ?
C54 C53 H53B 107.2 . . ?
C53 C54 H54 108.9 . . ?
C55 C54 C53 110.5(13) . . ?
C55 C54 H54 108.9 . . ?
C55 C54 C59 114.9(12) . . ?
C59 C54 C53 104.7(13) . . ?
C59 C54 H54 108.9 . . ?
C54 C55 H55A 108.2 . . ?
C54 C55 H55B 108.2 . . ?
C54 C55 C56 116.3(13) . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 H55A 108.2 . . ?
C56 C55 H55B 108.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 C55 110.6(13) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C56 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
C56 C57 C58 113.6(14) . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C57 C58 H58A 108.8 . . ?
C57 C58 H58B 110.0 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 108.9 . . ?
C54 C59 H59B 108.9 . . ?
C54 C59 C60 113.2(12) . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C61 C60 C59 113.3(13) . . ?
C61 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
C60 C61 H61A 105.8 . . ?
C60 C61 H61B 105.8 . . ?
C60 C61 H61C 111.3 . . ?
C60 C61 H61D 111.3 . . ?
C60 C61 C62A 102.6(16) . . ?
H61A C61 H61B 106.2 . . ?
H61C C61 H61D 109.2 . . ?
C62 C61 C60 126(2) . . ?
C62 C61 H61A 105.8 . . ?
C62 C61 H61B 105.8 . . ?
C62A C61 H61C 111.3 . . ?
C62A C61 H61D 111.3 . . ?
C61 C62 H62A 108.9 . . ?
C61 C62 H62B 108.9 . . ?
C61 C62 C63 113(2) . . ?
H62A C62 H62B 107.7 . . ?
C63 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
C62 C63 H63A 109.4 . . ?
C62 C63 H63B 109.4 . . ?
C62 C63 C64 111(2) . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C63 C64 H64A 110.4 . . ?
C63 C64 H64B 110.0 . . ?
C63 C64 H64C 107.9 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C62A H62C 109.0 . . ?
C61 C62A H62D 109.0 . . ?
C61 C62A C63A 112.7(10) . . ?
H62C C62A H62D 107.8 . . ?
C63A C62A H62C 109.0 . . ?
C63A C62A H62D 109.0 . . ?
C62A C63A H63C 108.8 . . ?
C62A C63A H63D 108.8 . . ?
H63C C63A H63D 107.7 . . ?
C64A C63A C62A 113.7(10) . . ?
C64A C63A H63C 108.8 . . ?
C64A C63A H63D 108.8 . . ?
C63A C64A H64D 107.2 . . ?
C63A C64A H64E 109.9 . . ?
C63A C64A H64F 111.3 . . ?
H64D C64A H64E 109.4 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C50 C65 S4 139.3(7) . . ?
C50 C65 C66 107.1(7) . . ?
C66 C65 S4 113.6(6) . . ?
N4 C66 C65 108.4(7) . . ?
N4 C66 C67 139.7(8) . . ?
C65 C66 C67 111.9(7) . . ?
C66 C67 S5 136.4(6) . . ?
C68 C67 S5 113.4(6) . . ?
C68 C67 C66 110.0(7) . . ?
C67 C68 S4 116.0(6) . . ?
C67 C68 C69 113.6(7) . . ?
C69 C68 S4 130.4(6) . . ?
C68 C69 C70 123.2(7) . . ?
C85 C69 C68 110.5(7) . . ?
C85 C69 C70 126.1(7) . . ?
C71 C70 C69 118.1(8) . . ?
C71 C70 C75 121.7(7) . . ?
C75 C70 C69 120.2(7) . . ?
C70 C71 C72 116.8(9) . . ?
C70 C71 C82 122.6(7) . . ?
C72 C71 C82 120.5(8) . . ?
C71 C72 H72 118.1 . . ?
C73 C72 C71 123.9(8) . . ?
C73 C72 H72 118.1 . . ?
C72 C73 C74 118.3(7) . . ?
C72 C73 C79 121.5(9) . . ?
C74 C73 C79 120.1(9) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 C73 120.4(9) . . ?
C75 C74 H74 119.8 . . ?
C70 C75 C76 122.6(7) . . ?
C74 C75 C70 118.8(8) . . ?
C74 C75 C76 118.6(9) . . ?
C75 C76 H76 107.4 . . ?
C77 C76 C75 111.2(9) . . ?
C77 C76 H76 107.4 . . ?
C77 C76 C78 111.3(11) . . ?
C78 C76 C75 111.7(8) . . ?
C78 C76 H76 107.4 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C73 C79 H79 105.8 . . ?
C73 C79 C81 111.1(7) . . ?
C80 C79 C73 113.0(9) . . ?
C80 C79 H79 105.8 . . ?
C80 C79 C81 114.6(9) . . ?
C81 C79 H79 105.8 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C71 C82 H82 107.3 . . ?
C71 C82 C83 113.6(8) . . ?
C71 C82 C84 109.3(8) . . ?
C83 C82 H82 107.3 . . ?
C84 C82 H82 107.3 . . ?
C84 C82 C83 111.8(9) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C69 C85 S5 112.5(6) . . ?
C69 C85 C86 120.0(7) . . ?
C86 C85 S5 127.5(7) . . ?
C85 C86 H86 112.6 . . ?
C87 C86 C85 134.8(8) . . ?
C87 C86 H86 112.6 . . ?
C86 C87 C88 126.4(8) . . ?
C86 C87 C95 126.4(7) . . ?
C88 C87 C95 106.7(7) . . ?
O2 C88 C87 127.9(9) . . ?
O2 C88 C89 123.9(8) . . ?
C87 C88 C89 108.1(7) . . ?
C90 C89 C88 128.1(8) . . ?
C94 C89 C88 109.3(8) . . ?
C94 C89 C90 122.6(9) . . ?
C89 C90 H90 121.6 . . ?
C91 C90 C89 116.7(9) . . ?
C91 C90 H90 121.6 . . ?
F3 C91 C92 120.1(10) . . ?
C90 C91 F3 119.6(10) . . ?
C90 C91 C92 120.2(9) . . ?
F4 C92 C91 117.1(10) . . ?
C93 C92 F4 119.3(10) . . ?
C93 C92 C91 123.6(10) . . ?
C92 C93 H93 120.8 . . ?
C92 C93 C94 118.4(9) . . ?
C94 C93 H93 120.8 . . ?
C89 C94 C93 118.3(8) . . ?
C89 C94 C95 109.1(8) . . ?
C93 C94 C95 132.5(8) . . ?
C87 C95 C94 106.7(7) . . ?
C96 C95 C87 127.4(8) . . ?
C96 C95 C94 125.9(8) . . ?
C95 C96 C97 126.6(8) . . ?
C95 C96 C98 124.1(9) . . ?
C97 C96 C98 109.3(8) . . ?
N7 C97 C96 176.4(11) . . ?
N8 C98 C96 179.3(14) . . ?

_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 -0.340 -0.025 0.676 227.8 44.8 ?
2 0.340 0.025 0.324 227.8 44.9 ?
3 0.029 0.438 0.906 18.2 0.0 ?
4 -0.029 0.562 0.094 18.2 0.0 ?
5 0.500 0.500 0.500 15.3 2.2 ?
6 0.500 0.500 1.000 18.4 0.3 ?
7 0.479 0.388 0.780 10.5 0.0 ?
8 0.521 0.612 0.220 10.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
_vrf_PLAT340_240201lu_lgpz258437_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01553 Ang.
RESPONSE:  The crystal was weakly diffracting even on MetalJet X-ray source 
at low temperature. The weak diffraction and overall moderate quality of the 
sample lead to this B level alert.
;
