# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2155815'
loop_
_audit_author_name
_audit_author_address
'jing wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_audit_creation_date             2021-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            NQF
_chemical_name_systematic        ?
_chemical_formula_moiety         'C107 H122 F4 N8 O3 S4'
_chemical_formula_sum            'C107 H122 F4 N8 O3 S4'
_chemical_formula_weight         1772.36
_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                   14.411(2)
_cell_length_b                   19.397(3)
_cell_length_c                   19.702(3)
_cell_angle_alpha                107.665(5)
_cell_angle_beta                 94.222(5)
_cell_angle_gamma                105.951(6)
_cell_volume                     4971.3(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      56.15
_cell_measurement_theta_min      3.78
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1298 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.6761.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ???
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_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  0.0775
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53095
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.905
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      173.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_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                9010
_reflns_number_total             18131
_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       'Bruker BIS V6.2.14'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         18131
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.1417
_refine_ls_restrained_S_all      49.310
_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)+(0.0500P)²+18.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3255
_refine_ls_wR_factor_ref         0.3542
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C65-C60 = C68-C60 = C68-C63 = C70-C63 = C70-C66 = C74-C66 = C75-C74 = C78_$1-
 C75
 1.55 with sigma of 0.005
 C43-C33 = C56-C43 = C69-C56 = C91-C69 = C91-C95 = C95-C97 = C94-C97 = C94-C92
 = C92-C96 = C93-C96 = C93-C98
 1.55 with sigma of 0.005
 C73-C65 = C73-C58 = C82-C58 = C82-C71 = C80-C71 = C81-C80
 1.55 with sigma of 0.005
 C72-C55 = C83-C72 = C83-C86 = C86-C84 = C88-C84 = C88-C87
 1.55 with sigma of 0.005
 C89-C87 = C90-C89
 1.55 with sigma of 0.005
 C44-C24 = C54-C44 = C67-C54 = C79-C67 = C100-C79 = C100-C102 = C105-C102 =
 C105-C101 = C99-C101 = C99-C104 = C104-C103
 1.55 with sigma of 0.005
 C59-C55 = C76-C59 = C77-C76 = C85-C77 = C85-C106
 1.55 with sigma of 0.005
 C107-C106
 1.55 with sigma of 0.005
 C33-C56
 2.55 with sigma of 0.005
 C43-C69
 2.55 with sigma of 0.005
 C74-C78_$1
 2.55 with sigma of 0.005
 C56-C91
 2.55 with sigma of 0.005
 C82-C80
 2.55 with sigma of 0.005
 C69-C95
 2.55 with sigma of 0.005
 C73-C82
 2.55 with sigma of 0.005
 C68-C65
 2.55 with sigma of 0.005
 C66-C75
 2.55 with sigma of 0.005
 C60-C63
 2.55 with sigma of 0.005
 C65-C58
 2.55 with sigma of 0.005
 C68-C70
 2.55 with sigma of 0.005
 C63-C66
 2.55 with sigma of 0.005
 C71-C81
 2.55 with sigma of 0.005
 C70-C74
 2.55 with sigma of 0.005
 C82-C73
 2.55 with sigma of 0.005
 C58-C65
 2.55 with sigma of 0.005
 C71-C58
 2.55 with sigma of 0.005
 C84-C87
 2.55 with sigma of 0.005
 C83-C84
 2.55 with sigma of 0.005
 C86-C88
 2.55 with sigma of 0.005
 C55-C83
 2.55 with sigma of 0.005
 C72-C86
 2.55 with sigma of 0.005
 C87-C90
 2.55 with sigma of 0.005
 C89-C88
 2.55 with sigma of 0.005
 C96-C98
 2.55 with sigma of 0.005
 C94-C96
 2.55 with sigma of 0.005
 C95-C94
 2.55 with sigma of 0.005
 C97-C92
 2.55 with sigma of 0.005
 C92-C93
 2.55 with sigma of 0.005
 C91-C97
 2.55 with sigma of 0.005
 C67-C100
 2.55 with sigma of 0.005
 C101-C104
 2.55 with sigma of 0.005
 C79-C102
 2.55 with sigma of 0.005
 C102-C101
 2.55 with sigma of 0.005
 C100-C105
 2.55 with sigma of 0.005
 C54-C24
 2.55 with sigma of 0.005
 C105-C99
 2.55 with sigma of 0.005
 C44-C67
 2.55 with sigma of 0.005
 C99-C103
 2.55 with sigma of 0.005
 C54-C79
 2.55 with sigma of 0.005
 C77-C106
 2.55 with sigma of 0.005
 C76-C85
 2.55 with sigma of 0.005
 C76-C55
 2.55 with sigma of 0.005
 C59-C77
 2.55 with sigma of 0.005
 C107-C85
 2.55 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C56 \\sim C69 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim
C97 \\sim C98 \\sim C43: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C43 \\sim C56: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006 within 2A
C69 \\sim C56: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006 within 2A
C44 \\sim C54 \\sim C67 \\sim C79 \\sim C99 \\sim C100 \\sim C101 \\sim C102
\\sim C103 \\sim C104 \\sim C105: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C22 \\sim C58 \\sim C60 \\sim C63 \\sim C65 \\sim C66 \\sim C68 \\sim C70 \\sim
C71 \\sim C73 \\sim C74 \\sim C75 \\sim C78 \\sim C80 \\sim C81 \\sim C82:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C41 \\sim C55 \\sim C59 \\sim C72 \\sim C76 \\sim C77 \\sim C83 \\sim C84 \\sim
C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C107 \\sim C106:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 C22(H22A,H22B), C41(H41A,H41B), C65(H65), C73(H73A,H73B), C78(H78A,H78B,H78C),
  C90(H90A,H90B,H90C), C95(H95A,H95B), C98(H98A,H98B,H98C), C99(H99A,H99B),
 C103(H10G,H10H,H10I), C106(H10N,H10O), C107(H10P,H10Q,H10R)
4.b Ternary CH refined with riding coordinates:
 C55(H55)
4.c Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C54(H54A,H54B), C56(H56A,H56B), C58(H58A,
 H58B), C59(H59A,H59B), C60(H60A,H60B), C63(H63A,H63B), C66(H66A,H66B),
 C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B),
  C72(H72A,H72B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C79(H79A,H79B), C80(H80A,H80B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B),
  C89(H89A,H89B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,
 H94B), C96(H96A,H96B), C97(H97A,H97B), C100(H10A,H10B), C101(H10C,H10D),
 C102(H10E,H10F), C104(H10J,H10K), C105(H10L,H10M)
4.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C36(H36), C37(H37), C38(H38), C45(H45), C47(H47), C48(H48),
 C49(H49), C61(H61), C64(H64)
4.e Idealised Me refined as rotating group:
 C81(H81A,H81B,H81C)
;
_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 0.63147(15) 0.60859(11) -0.01443(10) 0.0747(5) Uani 1 1 d . . . . .
S2 S 0.52911(15) 0.38657(11) 0.29599(10) 0.0759(5) Uani 1 1 d . . . . .
S3 S 0.36662(16) 0.50421(12) 0.42833(10) 0.0800(6) Uani 1 1 d . . . . .
S4 S 0.48702(15) 0.77336(11) 0.04669(10) 0.0758(5) Uani 1 1 d . . . . .
O1 O 0.3985(5) 0.8759(3) 0.0443(3) 0.0957(17) Uani 1 1 d . . . . .
F1 F 0.0773(4) 0.5261(4) 0.8155(3) 0.131(2) Uani 1 1 d . . . . .
N1 N 0.4453(4) 0.5499(3) 0.2681(3) 0.0688(15) Uani 1 1 d . . . . .
N2 N 0.4910(4) 0.6415(3) 0.1457(3) 0.0705(16) Uani 1 1 d . . . . .
N3 N 0.6573(4) 0.4697(4) 0.0443(3) 0.0724(16) Uani 1 1 d . . . . .
N4 N 0.6295(4) 0.3997(3) 0.1546(3) 0.0699(15) Uani 1 1 d . . . . .
F2 F 0.0631(4) 0.6212(4) 0.7462(3) 0.138(2) Uani 1 1 d . . . . .
O2 O 0.2703(5) 0.5503(4) 0.5376(3) 0.1044(19) Uani 1 1 d . . . . .
O3 O 0.7636(5) 0.3823(4) -0.0632(3) 0.113(2) Uani 1 1 d . . . . .
F3 F 0.1791(5) 1.0445(4) 0.0043(4) 0.145(2) Uani 1 1 d . . . . .
C1 C 0.5151(5) 0.5801(4) 0.1570(4) 0.0667(18) Uani 1 1 d . . . . .
C2 C 0.5320(5) 0.6518(4) 0.0863(4) 0.0674(18) Uani 1 1 d . . . . .
C3 C 0.6082(5) 0.4922(4) 0.0987(3) 0.0641(17) Uani 1 1 d . . . . .
C4 C 0.4955(5) 0.5419(4) 0.2092(4) 0.0685(18) Uani 1 1 d . . . . .
C5 C 0.5706(5) 0.5533(4) 0.1037(4) 0.0676(18) Uani 1 1 d . . . . .
C6 C 0.5340(5) 0.7014(4) 0.0461(4) 0.0684(18) Uani 1 1 d . . . . .
C7 C 0.5932(5) 0.4564(4) 0.1514(4) 0.0650(17) Uani 1 1 d . . . . .
C8 C 0.5797(5) 0.5997(4) 0.0604(4) 0.0669(18) Uani 1 1 d . . . . .
F4 F 0.2509(5) 1.0863(4) -0.1031(4) 0.151(2) Uani 1 1 d . . . . .
C9 C 0.6783(6) 0.3804(4) 0.1015(4) 0.074(2) Uani 1 1 d . . . . .
C10 C 0.5845(5) 0.6836(4) -0.0104(4) 0.0703(19) Uani 1 1 d . . . . .
C11 C 0.4620(6) 0.4162(4) 0.3635(4) 0.075(2) Uani 1 1 d . . . . .
C12 C 0.6897(5) 0.4131(5) 0.0469(4) 0.0720(19) Uani 1 1 d . . . . .
C13 C 0.7717(6) 0.3206(5) 0.0267(4) 0.082(2) Uani 1 1 d . . . . .
C14 C 0.4284(6) 0.4752(4) 0.3593(4) 0.0714(19) Uani 1 1 d . . . . .
C15 C 0.4567(5) 0.4969(4) 0.2989(4) 0.0685(18) Uani 1 1 d . . . . .
N5 N 0.4031(8) 0.2907(5) 0.5954(5) 0.121(3) Uani 1 1 d . . . . .
C16 C 0.5220(6) 0.8275(4) -0.0705(4) 0.079(2) Uani 1 1 d . . . . .
H16 H 0.556090 0.823545 -0.110318 0.095 Uiso 1 1 calc R U . . .
C17 C 0.2076(6) 0.5227(5) 0.6395(4) 0.088(2) Uani 1 1 d . . . . .
C18 C 0.7463(6) 0.3736(5) -0.0042(5) 0.082(2) Uani 1 1 d . . . . .
C19 C 0.5369(5) 0.4818(4) 0.2043(4) 0.0680(18) Uani 1 1 d . . . . .
C20 C 0.7299(6) 0.3225(5) 0.0895(4) 0.080(2) Uani 1 1 d . . . . .
C21 C 0.2998(6) 0.4502(5) 0.5751(4) 0.081(2) Uani 1 1 d . . . . .
C22 C 0.3702(6) 0.5876(6) 0.2874(5) 0.102(2) Uani 1 1 d . U . . .
H22A H 0.398055 0.585663 0.334057 0.122 Uiso 1 1 d R U . . .
H22B H 0.401184 0.639923 0.287597 0.122 Uiso 1 1 d R U . . .
C23 C 0.5122(6) 0.4561(4) 0.2624(4) 0.0712(19) Uani 1 1 d . . . . .
C24 C 0.5858(4) 0.7280(4) -0.0548(3) 0.0716(19) Uani 1 1 d D . . . .
C25 C 0.2618(6) 0.5126(5) 0.5779(4) 0.086(2) Uani 1 1 d . . . . .
C26 C 0.2727(6) 0.4247(5) 0.6363(4) 0.079(2) Uani 1 1 d . . . . .
C27 C 0.2144(6) 0.4712(5) 0.6735(4) 0.085(2) Uani 1 1 d . . . . .
C28 C 0.5341(6) 0.7795(4) -0.0323(4) 0.0727(19) Uani 1 1 d . . . . .
C29 C 0.4627(7) 0.9230(5) -0.1114(4) 0.090(2) Uani 1 1 d . . . . .
C30 C 0.1203(7) 0.5234(7) 0.7560(5) 0.108(3) Uani 1 1 d . . . . .
C31 C 0.4712(7) 0.8790(5) -0.0627(4) 0.084(2) Uani 1 1 d . . . . .
C32 C 0.1146(7) 0.5728(7) 0.7215(6) 0.105(3) Uani 1 1 d . . . . .
C33 C 0.4373(6) 0.3918(4) 0.4213(4) 0.080(2) Uani 1 1 d D . . . .
C34 C 0.3552(7) 0.9456(5) -0.0285(5) 0.090(2) Uani 1 1 d . . . . .
C35 C 0.4076(7) 0.8957(4) -0.0087(5) 0.087(2) Uani 1 1 d . . . . .
C36 C 0.3522(6) 0.4203(5) 0.5253(4) 0.083(2) Uani 1 1 d . . . . .
H36 H 0.371780 0.380513 0.534478 0.099 Uiso 1 1 calc R U . . .
C37 C 0.8242(7) 0.2723(6) -0.0005(6) 0.108(3) Uani 1 1 d . . . . .
H37 H 0.846802 0.268279 -0.045221 0.130 Uiso 1 1 calc R U . . .
C38 C 0.7404(7) 0.2786(5) 0.1287(5) 0.088(2) Uani 1 1 d . . . . .
H38 H 0.707668 0.277211 0.168640 0.106 Uiso 1 1 calc R U . . .
C39 C 0.2950(7) 0.3685(5) 0.6560(4) 0.093(3) Uani 1 1 d . . . . .
C40 C 0.3904(7) 0.9637(5) -0.0871(5) 0.093(3) Uani 1 1 d . . . . .
C41 C 0.4379(11) 0.6917(7) 0.1836(6) 0.154(3) Uani 1 1 d . U . . .
H41A H 0.366399 0.671026 0.181240 0.185 Uiso 1 1 d R U . . .
H41B H 0.447889 0.723246 0.151940 0.185 Uiso 1 1 d R U . . .
N6 N 0.2405(7) 0.3301(5) 0.7648(4) 0.129(3) Uani 1 1 d . . . . .
C42 C 0.3550(9) 0.3250(6) 0.6213(5) 0.101(3) Uani 1 1 d . . . . .
C43 C 0.4590(6) 0.3205(4) 0.4291(6) 0.150(3) Uani 1 1 d D U . . .
H43A H 0.478252 0.328513 0.480909 0.180 Uiso 1 1 calc R U . . .
H43B H 0.514220 0.312208 0.404162 0.180 Uiso 1 1 calc R U . . .
C44 C 0.6399(5) 0.7176(5) -0.1202(4) 0.118(3) Uani 1 1 d D U . . .
H44A H 0.604719 0.728090 -0.159137 0.141 Uiso 1 1 calc R U . . .
H44B H 0.640119 0.664176 -0.139150 0.141 Uiso 1 1 calc R U . . .
C45 C 0.1689(7) 0.4717(6) 0.7349(5) 0.101(3) Uani 1 1 d . . . . .
H45 H 0.172159 0.437546 0.760055 0.121 Uiso 1 1 calc R U . . .
C46 C 0.3839(6) 0.4351(5) 0.4633(4) 0.080(2) Uani 1 1 d . . . . .
C47 C 0.3538(8) 1.0137(5) -0.1127(5) 0.107(3) Uani 1 1 d . . . . .
H47 H 0.376973 1.028818 -0.151500 0.129 Uiso 1 1 calc R U . . .
C48 C 0.2832(8) 0.9715(5) 0.0041(5) 0.106(3) Uani 1 1 d . . . . .
H48 H 0.259087 0.957952 0.043411 0.127 Uiso 1 1 calc R U . . .
C49 C 0.1593(7) 0.5738(6) 0.6620(5) 0.103(3) Uani 1 1 d . . . . .
H49 H 0.156098 0.608917 0.637883 0.124 Uiso 1 1 calc R U . . .
C50 C 0.2626(7) 0.3478(6) 0.7172(5) 0.106(3) Uani 1 1 d . . . . .
C51 C 0.2496(9) 1.0177(6) -0.0242(7) 0.111(3) Uani 1 1 d . . . . .
C52 C 0.5122(9) 0.9284(6) -0.1664(5) 0.108(3) Uani 1 1 d . . . . .
C53 C 0.2838(10) 1.0393(6) -0.0792(7) 0.115(3) Uani 1 1 d . . . . .
C54 C 0.7465(5) 0.7716(6) -0.0988(4) 0.140(3) Uani 1 1 d D U . . .
H54A H 0.782337 0.759775 -0.061240 0.168 Uiso 1 1 calc R U . . .
H54B H 0.746299 0.824903 -0.078109 0.168 Uiso 1 1 calc R U . . .
C55 C 0.4942(7) 0.7566(6) 0.2535(6) 0.185(3) Uani 1 1 d D U . . .
H55 H 0.510502 0.732422 0.289013 0.222 Uiso 1 1 calc R U . . .
C56 C 0.3669(7) 0.2491(4) 0.3959(7) 0.169(3) Uani 1 1 d D U . . .
H56A H 0.310683 0.258777 0.418761 0.203 Uiso 1 1 calc R U . . .
H56B H 0.350177 0.239350 0.343497 0.203 Uiso 1 1 calc R U . . .
C57 C 0.5877(12) 0.8946(7) -0.1864(6) 0.131(4) Uani 1 1 d . . . . .
C58 C 0.1395(6) 0.4329(6) 0.1564(4) 0.176(3) Uani 1 1 d D U . . .
H58A H 0.108839 0.473108 0.158257 0.211 Uiso 1 1 calc R U . . .
H58B H 0.104712 0.401542 0.183679 0.211 Uiso 1 1 calc R U . . .
N7 N 0.6434(12) 0.8664(8) -0.2046(7) 0.191(6) Uani 1 1 d . . . . .
N8 N 0.4777(9) 0.9995(7) -0.2525(6) 0.174(5) Uani 1 1 d . . . . .
C59 C 0.5920(9) 0.7991(7) 0.2364(5) 0.209(4) Uani 1 1 d D U . . .
H59A H 0.578511 0.821959 0.199635 0.250 Uiso 1 1 calc R U . . .
H59B H 0.627033 0.762319 0.215803 0.250 Uiso 1 1 calc R U . . .
C60 C 0.1948(8) 0.5861(7) 0.2793(5) 0.153(3) Uani 1 1 d D U . . .
H60A H 0.133617 0.564443 0.243292 0.184 Uiso 1 1 calc R U . . .
H60B H 0.220858 0.641135 0.286505 0.184 Uiso 1 1 calc R U . . .
C61 C 0.8425(8) 0.2289(7) 0.0417(7) 0.129(4) Uani 1 1 d . . . . .
H61 H 0.880842 0.196071 0.026685 0.155 Uiso 1 1 calc R U . . .
C62 C 0.4916(10) 0.9693(6) -0.2130(6) 0.131(4) Uani 1 1 d . . . . .
C63 C 0.1038(8) 0.6221(6) 0.3836(5) 0.157(3) Uani 1 1 d D U . . .
H63A H 0.138503 0.677127 0.395886 0.189 Uiso 1 1 calc R U . . .
H63B H 0.044881 0.608321 0.347067 0.189 Uiso 1 1 calc R U . . .
C64 C 0.8038(8) 0.2340(6) 0.1068(6) 0.122(3) Uani 1 1 d . . . . .
H64 H 0.820570 0.207120 0.136336 0.147 Uiso 1 1 calc R U . . .
C65 C 0.2699(5) 0.5469(5) 0.2499(5) 0.145(2) Uani 1 1 d D U . . .
H65 H 0.260364 0.519196 0.285490 0.174 Uiso 1 1 d R U . . .
C66 C 0.0065(8) 0.6545(7) 0.4848(5) 0.168(3) Uani 1 1 d D U . . .
H66A H 0.044293 0.709308 0.500592 0.202 Uiso 1 1 calc R U . . .
H66B H -0.049913 0.644693 0.447448 0.202 Uiso 1 1 calc R U . . .
C67 C 0.7996(6) 0.7635(7) -0.1650(5) 0.168(3) Uani 1 1 d D U . . .
H67A H 0.761443 0.771576 -0.204083 0.202 Uiso 1 1 calc R U . . .
H67B H 0.804911 0.711455 -0.183361 0.202 Uiso 1 1 calc R U . . .
C68 C 0.1717(8) 0.5758(7) 0.3517(5) 0.157(3) Uani 1 1 d D U . . .
H68A H 0.139450 0.521188 0.343642 0.189 Uiso 1 1 calc R U . . .
H68B H 0.233430 0.593048 0.386404 0.189 Uiso 1 1 calc R U . . .
C69 C 0.3854(8) 0.1785(5) 0.4075(8) 0.189(3) Uani 1 1 d D U . . .
H69A H 0.403480 0.188761 0.459921 0.227 Uiso 1 1 calc R U . . .
H69B H 0.440940 0.168407 0.383939 0.227 Uiso 1 1 calc R U . . .
C70 C 0.0724(8) 0.6064(7) 0.4522(5) 0.163(3) Uani 1 1 d D U . . .
H70A H 0.131301 0.619016 0.488407 0.195 Uiso 1 1 calc R U . . .
H70B H 0.036175 0.551577 0.439778 0.195 Uiso 1 1 calc R U . . .
C71 C 0.0870(12) 0.4162(8) 0.0243(5) 0.213(4) Uani 1 1 d D U . . .
H71A H 0.127071 0.470029 0.036170 0.256 Uiso 1 1 calc R U . . .
H71B H 0.018990 0.414784 0.030215 0.256 Uiso 1 1 calc R U . . .
C72 C 0.4203(11) 0.7982(9) 0.2829(6) 0.206(3) Uani 1 1 d D U . . .
H72A H 0.455115 0.845101 0.324162 0.248 Uiso 1 1 calc R U . . .
H72B H 0.370167 0.764915 0.300737 0.248 Uiso 1 1 calc R U . . .
C73 C 0.2466(6) 0.4699(6) 0.1922(6) 0.170(3) Uani 1 1 d D U . . .
H73A H 0.265288 0.427690 0.201425 0.204 Uiso 1 1 d R U . . .
H73B H 0.284418 0.477860 0.153825 0.204 Uiso 1 1 d R U . . .
C74 C -0.0311(9) 0.6342(7) 0.5500(6) 0.177(3) Uani 1 1 d D U . . .
H74A H 0.025412 0.643840 0.587145 0.213 Uiso 1 1 calc R U . . .
H74B H -0.068916 0.579414 0.534051 0.213 Uiso 1 1 calc R U . . .
C75 C -0.0967(9) 0.6821(8) 0.5831(6) 0.186(4) Uani 1 1 d D U . . .
H75A H -0.153578 0.671800 0.545900 0.223 Uiso 1 1 calc R U . . .
H75B H -0.059083 0.736881 0.597888 0.223 Uiso 1 1 calc R U . . .
C76 C 0.6583(9) 0.8627(9) 0.3050(6) 0.241(4) Uani 1 1 d D U . . .
H76A H 0.666539 0.841232 0.343804 0.289 Uiso 1 1 calc R U . . .
H76B H 0.627238 0.902983 0.322514 0.289 Uiso 1 1 calc R U . . .
C77 C 0.7602(10) 0.8974(9) 0.2862(7) 0.279(5) Uani 1 1 d D U . . .
H77A H 0.788944 0.856383 0.265612 0.335 Uiso 1 1 calc R U . . .
H77B H 0.752000 0.921535 0.249512 0.335 Uiso 1 1 calc R U . . .
C78 C -0.1402(11) 0.6611(10) 0.6603(9) 0.213(6) Uani 1 1 d . U . . .
H78A H -0.194625 0.613353 0.643812 0.319 Uiso 1 1 d R U . . .
H78B H -0.162125 0.702253 0.689942 0.319 Uiso 1 1 d R U . . .
H78C H -0.086075 0.655583 0.689112 0.319 Uiso 1 1 d R U . . .
C79 C 0.9037(7) 0.8230(8) -0.1429(5) 0.206(4) Uani 1 1 d D U . . .
H79A H 0.898779 0.874249 -0.118347 0.247 Uiso 1 1 calc R U . . .
H79B H 0.944396 0.810666 -0.108328 0.247 Uiso 1 1 calc R U . . .
C80 C 0.0885(12) 0.3711(9) -0.0551(5) 0.230(5) Uani 1 1 d D U . . .
H80A H 0.156760 0.383476 -0.064278 0.276 Uiso 1 1 calc R U . . .
H80B H 0.064110 0.315797 -0.063145 0.276 Uiso 1 1 calc R U . . .
C81 C 0.0245(12) 0.3902(10) -0.1085(6) 0.244(6) Uani 1 1 d D U . . .
H81A H 0.023794 0.358720 -0.158110 0.366 Uiso 1 1 calc R U . . .
H81B H 0.051543 0.444170 -0.103213 0.366 Uiso 1 1 calc R U . . .
H81C H -0.042472 0.380009 -0.098236 0.366 Uiso 1 1 calc R U . . .
C82 C 0.1277(9) 0.3820(6) 0.0767(5) 0.203(4) Uani 1 1 d D U . . .
H82A H 0.192079 0.376879 0.066120 0.243 Uiso 1 1 calc R U . . .
H82B H 0.082627 0.330533 0.069116 0.243 Uiso 1 1 calc R U . . .
C83 C 0.3692(12) 0.8194(10) 0.2236(6) 0.240(4) Uani 1 1 d D U . . .
H83A H 0.332590 0.772466 0.182973 0.288 Uiso 1 1 calc R U . . .
H83B H 0.419277 0.851608 0.204812 0.288 Uiso 1 1 calc R U . . .
C84 C 0.2526(14) 0.8904(12) 0.1971(8) 0.293(5) Uani 1 1 d D U . . .
H84A H 0.304279 0.930149 0.187438 0.352 Uiso 1 1 calc R U . . .
H84B H 0.225392 0.847121 0.151330 0.352 Uiso 1 1 calc R U . . .
C85 C 0.8301(9) 0.9575(9) 0.3549(8) 0.316(5) Uani 1 1 d D U . . .
H85A H 0.833820 0.934495 0.393056 0.380 Uiso 1 1 calc R U . . .
H85B H 0.896676 0.974213 0.343541 0.380 Uiso 1 1 calc R U . . .
C86 C 0.2976(13) 0.8631(12) 0.2546(7) 0.270(4) Uani 1 1 d D U . . .
H86A H 0.333120 0.907675 0.297765 0.324 Uiso 1 1 calc R U . . .
H86B H 0.244410 0.829338 0.269659 0.324 Uiso 1 1 calc R U . . .
C87 C 0.1309(11) 0.9585(9) 0.1733(11) 0.336(6) Uani 1 1 d D U . . .
H87A H 0.185794 0.984119 0.153121 0.404 Uiso 1 1 calc R U . . .
H87B H 0.102697 0.997436 0.200631 0.404 Uiso 1 1 calc R U . . .
C88 C 0.1702(12) 0.9231(12) 0.2251(8) 0.320(5) Uani 1 1 d D U . . .
H88A H 0.115725 0.881786 0.230015 0.384 Uiso 1 1 calc R U . . .
H88B H 0.195984 0.962425 0.273469 0.384 Uiso 1 1 calc R U . . .
C89 C 0.0516(15) 0.8973(15) 0.1106(7) 0.349(6) Uani 1 1 d D U . . .
H89A H 0.079554 0.857986 0.083537 0.419 Uiso 1 1 calc R U . . .
H89B H 0.030849 0.921153 0.076907 0.419 Uiso 1 1 calc R U . . .
C90 C -0.0386(16) 0.8591(13) 0.1398(14) 0.373(8) Uani 1 1 d D U . . .
H90A H -0.097026 0.840681 0.102473 0.560 Uiso 1 1 d R U . . .
H90B H -0.049226 0.894181 0.183973 0.560 Uiso 1 1 d R U . . .
H90C H -0.026286 0.815751 0.150173 0.560 Uiso 1 1 d R U . . .
C91 C 0.2933(9) 0.1072(4) 0.3759(8) 0.254(4) Uani 1 1 d D U . . .
H91A H 0.288789 0.086073 0.322820 0.304 Uiso 1 1 calc R U . . .
H91B H 0.299528 0.067764 0.396486 0.304 Uiso 1 1 calc R U . . .
C92 C 0.0843(11) 0.1738(14) 0.5650(8) 0.370(6) Uani 1 1 d D U . . .
H92A H 0.109524 0.144288 0.590759 0.444 Uiso 1 1 calc R U . . .
H92B H 0.130003 0.226508 0.582293 0.444 Uiso 1 1 calc R U . . .
C93 C -0.0307(19) 0.1656(12) 0.6567(12) 0.397(7) Uani 1 1 d D U . . .
H93A H 0.028110 0.156583 0.676837 0.477 Uiso 1 1 calc R U . . .
H93B H -0.088064 0.120774 0.650563 0.477 Uiso 1 1 calc R U . . .
C94 C 0.0798(11) 0.1375(15) 0.4825(7) 0.353(6) Uani 1 1 d D U . . .
H94A H 0.068787 0.172706 0.457716 0.424 Uiso 1 1 calc R U . . .
H94B H 0.024219 0.089596 0.463202 0.424 Uiso 1 1 calc R U . . .
C95 C 0.1990(8) 0.1274(10) 0.3931(8) 0.299(5) Uani 1 1 d D U . . .
H95A H 0.179829 0.163073 0.372431 0.359 Uiso 1 1 d R U . . .
H95B H 0.153729 0.075503 0.366851 0.359 Uiso 1 1 d R U . . .
C96 C -0.0184(13) 0.1749(15) 0.5822(8) 0.384(7) Uani 1 1 d D U . . .
H96A H -0.027641 0.223723 0.582425 0.461 Uiso 1 1 calc R U . . .
H96B H -0.069213 0.133104 0.544158 0.461 Uiso 1 1 calc R U . . .
C97 C 0.1769(14) 0.1204(13) 0.4671(9) 0.332(5) Uani 1 1 d D U . . .
H97A H 0.231395 0.156779 0.505936 0.398 Uiso 1 1 calc R U . . .
H97B H 0.171499 0.068325 0.466706 0.398 Uiso 1 1 calc R U . . .
C98 C -0.045(2) 0.2378(16) 0.7099(10) 0.416(9) Uani 1 1 d D U . . .
H98A H -0.074004 0.275549 0.701854 0.625 Uiso 1 1 d R U . . .
H98B H 0.021516 0.263789 0.737234 0.625 Uiso 1 1 d R U . . .
H98C H -0.085014 0.210269 0.737334 0.625 Uiso 1 1 d R U . . .
C99 C 1.2186(13) 0.8448(11) -0.3379(9) 0.307(6) Uani 1 1 d D U . . .
H99A H 1.270441 0.894265 -0.326626 0.369 Uiso 1 1 d R U . . .
H99B H 1.178141 0.828585 -0.386206 0.369 Uiso 1 1 d R U . . .
C100 C 0.9535(8) 0.8235(9) -0.2095(6) 0.239(4) Uani 1 1 d D U . . .
H10A H 0.913296 0.836470 -0.243850 0.287 Uiso 1 1 calc R U . . .
H10B H 0.957943 0.772188 -0.234357 0.287 Uiso 1 1 calc R U . . .
C101 C 1.1751(14) 0.8410(11) -0.2693(8) 0.298(5) Uani 1 1 d D U . . .
H10C H 1.228732 0.860625 -0.227362 0.358 Uiso 1 1 calc R U . . .
H10D H 1.139721 0.787344 -0.275577 0.358 Uiso 1 1 calc R U . . .
C102 C 1.0576(7) 0.8824(9) -0.1868(6) 0.266(4) Uani 1 1 d D U . . .
H10E H 1.099673 0.866734 -0.156296 0.319 Uiso 1 1 calc R U . . .
H10F H 1.053829 0.932863 -0.157793 0.319 Uiso 1 1 calc R U . . .
C103 C 1.3282(16) 0.7733(11) -0.3038(12) 0.318(8) Uani 1 1 d D U . . .
H10G H 1.314422 0.719136 -0.310066 0.478 Uiso 1 1 d R U . . .
H10H H 1.316293 0.800186 -0.256126 0.478 Uiso 1 1 d R U . . .
H10I H 1.396823 0.794906 -0.307616 0.478 Uiso 1 1 d R U . . .
C104 C 1.2630(14) 0.7792(10) -0.3665(8) 0.314(6) Uani 1 1 d D U . . .
H10J H 1.209564 0.730411 -0.389376 0.377 Uiso 1 1 calc R U . . .
H10K H 1.302601 0.788728 -0.403585 0.377 Uiso 1 1 calc R U . . .
C105 C 1.1037(9) 0.8887(8) -0.2545(8) 0.286(5) Uani 1 1 d D U . . .
H10L H 1.051097 0.870154 -0.297007 0.343 Uiso 1 1 calc R U . . .
H10M H 1.139444 0.942680 -0.246560 0.343 Uiso 1 1 calc R U . . .
C106 C 0.793(2) 1.0273(8) 0.3828(9) 0.344(6) Uani 1 1 d D U . . .
H10N H 0.846475 1.065299 0.372065 0.413 Uiso 1 1 d R U . . .
H10O H 0.732475 1.004249 0.346505 0.413 Uiso 1 1 d R U . . .
C107 C 0.765(2) 1.0347(14) 0.4589(12) 0.393(9) Uani 1 1 d D U . . .
H10P H 0.709394 0.995386 0.464700 0.589 Uiso 1 1 d R U . . .
H10Q H 0.825253 1.036366 0.486100 0.589 Uiso 1 1 d R U . . .
H10R H 0.755553 1.084966 0.477580 0.589 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C8 1.734(6) . ?
S1 C10 1.750(8) . ?
S2 C11 1.751(7) . ?
S2 C23 1.736(7) . ?
S3 C14 1.718(7) . ?
S3 C46 1.747(7) . ?
S4 C6 1.707(7) . ?
S4 C28 1.766(7) . ?
O1 C35 1.221(9) . ?
F1 C30 1.361(9) . ?
N1 C4 1.403(8) . ?
N1 C15 1.381(8) . ?
N1 C22 1.476(9) . ?
N2 C1 1.403(8) . ?
N2 C2 1.392(8) . ?
N2 C41 1.463(10) . ?
N3 C3 1.355(8) . ?
N3 C12 1.318(9) . ?
N4 C7 1.358(8) . ?
N4 C9 1.321(9) . ?
F2 C32 1.351(11) . ?
O2 C25 1.224(9) . ?
O3 C18 1.257(9) . ?
F3 C51 1.347(12) . ?
C1 C4 1.442(9) . ?
C1 C5 1.425(9) . ?
C2 C6 1.416(9) . ?
C2 C8 1.370(9) . ?
C3 C5 1.413(9) . ?
C3 C7 1.412(9) . ?
C4 C19 1.431(10) . ?
C5 C8 1.405(9) . ?
C6 C10 1.383(9) . ?
C7 C19 1.420(9) . ?
F4 C53 1.320(11) . ?
C9 C12 1.402(10) . ?
C9 C20 1.481(10) . ?
C10 C24 1.400(9) . ?
C11 C14 1.381(10) . ?
C11 C33 1.393(9) . ?
C12 C18 1.504(10) . ?
C13 C18 1.454(11) . ?
C13 C20 1.412(10) . ?
C13 C37 1.372(11) . ?
C14 C15 1.428(9) . ?
C15 C23 1.368(9) . ?
N5 C42 1.132(12) . ?
C16 H16 0.9500 . ?
C16 C28 1.401(10) . ?
C16 C31 1.372(11) . ?
C17 C25 1.485(11) . ?
C17 C27 1.381(11) . ?
C17 C49 1.349(12) . ?
C19 C23 1.413(9) . ?
C20 C38 1.341(10) . ?
C21 C25 1.448(11) . ?
C21 C26 1.476(10) . ?
C21 C36 1.368(10) . ?
C22 H22A 0.9901 . ?
C22 H22B 0.9900 . ?
C22 C65 1.456(11) . ?
C24 C28 1.392(10) . ?
C24 C44 1.544(4) . ?
C26 C27 1.472(11) . ?
C26 C39 1.368(12) . ?
C27 C45 1.415(10) . ?
C29 C31 1.484(10) . ?
C29 C40 1.494(12) . ?
C29 C52 1.354(12) . ?
C30 C32 1.349(14) . ?
C30 C45 1.356(14) . ?
C31 C35 1.475(12) . ?
C32 C49 1.381(12) . ?
C33 C43 1.549(5) . ?
C33 C46 1.416(10) . ?
C34 C35 1.499(12) . ?
C34 C40 1.394(12) . ?
C34 C48 1.390(13) . ?
C36 H36 0.9500 . ?
C36 C46 1.418(9) . ?
C37 H37 0.9500 . ?
C37 C61 1.409(14) . ?
C38 H38 0.9500 . ?
C38 C64 1.426(12) . ?
C39 C42 1.438(14) . ?
C39 C50 1.452(11) . ?
C40 C47 1.419(12) . ?
C41 H41A 0.9901 . ?
C41 H41B 0.9897 . ?
C41 C55 1.536(16) . ?
N6 C50 1.130(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C56 1.555(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C54 1.545(5) . ?
C45 H45 0.9500 . ?
C47 H47 0.9500 . ?
C47 C53 1.370(14) . ?
C48 H48 0.9500 . ?
C48 C51 1.360(13) . ?
C49 H49 0.9500 . ?
C51 C53 1.353(14) . ?
C52 C57 1.440(16) . ?
C52 C62 1.446(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C67 1.549(5) . ?
C55 H55 1.0000 . ?
C55 C59 1.543(5) . ?
C55 C72 1.551(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C69 1.544(5) . ?
C57 N7 1.111(15) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C73 1.523(5) . ?
C58 C82 1.548(5) . ?
N8 C62 1.142(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C76 1.553(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C65 1.537(5) . ?
C60 C68 1.547(5) . ?
C61 H61 0.9500 . ?
C61 C64 1.422(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C68 1.546(5) . ?
C63 C70 1.545(5) . ?
C64 H64 0.9500 . ?
C65 H65 1.0000 . ?
C65 C73 1.507(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C70 1.549(5) . ?
C66 C74 1.545(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C79 1.555(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C91 1.552(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C80 1.548(5) . ?
C71 C82 1.545(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C83 1.552(5) . ?
C73 H73A 0.9899 . ?
C73 H73B 0.9899 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.546(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C78 1.802(18) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.560(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C85 1.549(5) . ?
C78 H78A 0.9799 . ?
C78 H78B 0.9797 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C100 1.543(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.543(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C86 1.554(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C86 1.558(5) . ?
C84 C88 1.554(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C106 1.549(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.545(5) . ?
C87 C89 1.548(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.553(5) . ?
C90 H90A 0.9804 . ?
C90 H90B 0.9802 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C95 1.548(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C94 1.552(5) . ?
C92 C96 1.548(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C96 1.548(5) . ?
C93 C98 1.552(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C97 1.554(5) . ?
C95 H95A 0.9903 . ?
C95 H95B 0.9900 . ?
C95 C97 1.552(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9802 . ?
C98 H98B 0.9797 . ?
C98 H98C 0.9799 . ?
C99 H99A 0.9903 . ?
C99 H99B 0.9901 . ?
C99 C101 1.544(5) . ?
C99 C104 1.554(5) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C102 1.551(5) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C105 1.550(5) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C105 1.555(5) . ?
C103 H10G 0.9804 . ?
C103 H10H 0.9802 . ?
C103 H10I 0.9802 . ?
C103 C104 1.547(5) . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C106 H10N 0.9902 . ?
C106 H10O 0.9900 . ?
C106 C107 1.560(5) . ?
C107 H10P 0.9801 . ?
C107 H10Q 0.9799 . ?
C107 H10R 0.9802 . ?

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
C8 S1 C10 88.7(3) . . ?
C23 S2 C11 88.6(3) . . ?
C14 S3 C46 90.9(4) . . ?
C6 S4 C28 90.6(3) . . ?
C4 N1 C22 131.3(6) . . ?
C15 N1 C4 107.0(6) . . ?
C15 N1 C22 119.6(6) . . ?
C1 N2 C41 133.3(6) . . ?
C2 N2 C1 105.9(6) . . ?
C2 N2 C41 120.9(6) . . ?
C12 N3 C3 113.4(6) . . ?
C9 N4 C7 112.1(6) . . ?
N2 C1 C4 133.4(6) . . ?
N2 C1 C5 108.9(5) . . ?
C5 C1 C4 117.7(6) . . ?
N2 C2 C6 135.5(7) . . ?
C8 C2 N2 110.9(6) . . ?
C8 C2 C6 113.6(6) . . ?
N3 C3 C5 119.8(6) . . ?
N3 C3 C7 121.9(6) . . ?
C7 C3 C5 118.3(6) . . ?
N1 C4 C1 135.4(7) . . ?
N1 C4 C19 108.1(5) . . ?
C19 C4 C1 116.5(6) . . ?
C3 C5 C1 124.7(6) . . ?
C8 C5 C1 106.4(6) . . ?
C8 C5 C3 129.0(6) . . ?
C2 C6 S4 137.2(6) . . ?
C10 C6 S4 112.8(5) . . ?
C10 C6 C2 109.9(6) . . ?
N4 C7 C3 123.9(6) . . ?
N4 C7 C19 118.3(6) . . ?
C3 C7 C19 117.8(6) . . ?
C2 C8 S1 113.4(5) . . ?
C2 C8 C5 108.0(6) . . ?
C5 C8 S1 138.7(6) . . ?
N4 C9 C12 124.4(7) . . ?
N4 C9 C20 126.6(7) . . ?
C12 C9 C20 109.0(7) . . ?
C6 C10 S1 114.4(5) . . ?
C6 C10 C24 113.4(6) . . ?
C24 C10 S1 132.2(5) . . ?
C14 C11 S2 114.1(5) . . ?
C14 C11 C33 114.0(7) . . ?
C33 C11 S2 131.8(6) . . ?
N3 C12 C9 124.1(7) . . ?
N3 C12 C18 128.1(7) . . ?
C9 C12 C18 107.8(7) . . ?
C20 C13 C18 109.7(7) . . ?
C37 C13 C18 127.3(8) . . ?
C37 C13 C20 122.9(8) . . ?
C11 C14 S3 112.3(5) . . ?
C11 C14 C15 110.7(6) . . ?
C15 C14 S3 137.0(6) . . ?
N1 C15 C14 137.1(7) . . ?
C23 C15 N1 110.6(6) . . ?
C23 C15 C14 112.3(6) . . ?
C28 C16 H16 113.2 . . ?
C31 C16 H16 113.2 . . ?
C31 C16 C28 133.5(8) . . ?
C27 C17 C25 109.4(8) . . ?
C49 C17 C25 127.6(9) . . ?
C49 C17 C27 123.0(8) . . ?
O3 C18 C12 126.6(8) . . ?
O3 C18 C13 127.4(7) . . ?
C13 C18 C12 105.9(7) . . ?
C7 C19 C4 125.0(6) . . ?
C23 C19 C4 106.2(6) . . ?
C23 C19 C7 128.8(7) . . ?
C13 C20 C9 107.5(7) . . ?
C38 C20 C9 129.8(8) . . ?
C38 C20 C13 122.7(8) . . ?
C25 C21 C26 107.6(7) . . ?
C36 C21 C25 126.7(7) . . ?
C36 C21 C26 125.7(8) . . ?
N1 C22 H22A 76.5 . . ?
N1 C22 H22B 103.5 . . ?
H22A C22 H22B 106.4 . . ?
C65 C22 N1 117.7(8) . . ?
C65 C22 H22A 125.0 . . ?
C65 C22 H22B 118.9 . . ?
C15 C23 S2 114.3(5) . . ?
C15 C23 C19 108.1(6) . . ?
C19 C23 S2 137.5(6) . . ?
C10 C24 C44 121.2(7) . . ?
C28 C24 C10 111.9(5) . . ?
C28 C24 C44 126.9(7) . . ?
O2 C25 C17 125.2(8) . . ?
O2 C25 C21 127.9(8) . . ?
C21 C25 C17 106.9(7) . . ?
C27 C26 C21 106.7(7) . . ?
C39 C26 C21 128.2(8) . . ?
C39 C26 C27 125.1(7) . . ?
C17 C27 C26 109.3(7) . . ?
C17 C27 C45 118.8(9) . . ?
C45 C27 C26 131.8(9) . . ?
C16 C28 S4 126.8(6) . . ?
C24 C28 S4 111.3(5) . . ?
C24 C28 C16 121.9(7) . . ?
C31 C29 C40 107.0(8) . . ?
C52 C29 C31 127.7(9) . . ?
C52 C29 C40 125.3(8) . . ?
C32 C30 F1 118.8(11) . . ?
C32 C30 C45 123.0(9) . . ?
C45 C30 F1 118.2(11) . . ?
C16 C31 C29 126.1(8) . . ?
C16 C31 C35 126.6(7) . . ?
C35 C31 C29 107.1(8) . . ?
F2 C32 C49 120.5(11) . . ?
C30 C32 F2 118.4(9) . . ?
C30 C32 C49 121.1(10) . . ?
C11 C33 C43 120.7(7) . . ?
C11 C33 C46 111.3(6) . . ?
C46 C33 C43 127.7(7) . . ?
C40 C34 C35 108.9(9) . . ?
C48 C34 C35 127.8(9) . . ?
C48 C34 C40 123.4(9) . . ?
O1 C35 C31 128.6(8) . . ?
O1 C35 C34 124.0(8) . . ?
C31 C35 C34 107.4(7) . . ?
C21 C36 H36 112.7 . . ?
C21 C36 C46 134.5(8) . . ?
C46 C36 H36 112.7 . . ?
C13 C37 H37 122.0 . . ?
C13 C37 C61 116.0(10) . . ?
C61 C37 H37 122.0 . . ?
C20 C38 H38 122.0 . . ?
C20 C38 C64 115.9(9) . . ?
C64 C38 H38 122.0 . . ?
C26 C39 C42 125.1(7) . . ?
C26 C39 C50 123.0(9) . . ?
C42 C39 C50 111.8(9) . . ?
C34 C40 C29 109.5(8) . . ?
C34 C40 C47 118.3(10) . . ?
C47 C40 C29 132.2(9) . . ?
N2 C41 H41A 119.5 . . ?
N2 C41 H41B 94.5 . . ?
N2 C41 C55 117.0(10) . . ?
H41A C41 H41B 107.2 . . ?
C55 C41 H41A 116.0 . . ?
C55 C41 H41B 95.8 . . ?
N5 C42 C39 178.5(11) . . ?
C33 C43 H43A 109.6 . . ?
C33 C43 H43B 109.6 . . ?
C33 C43 C56 110.2(4) . . ?
H43A C43 H43B 108.1 . . ?
C56 C43 H43A 109.6 . . ?
C56 C43 H43B 109.6 . . ?
C24 C44 H44A 109.4 . . ?
C24 C44 H44B 109.4 . . ?
C24 C44 C54 111.1(4) . . ?
H44A C44 H44B 108.0 . . ?
C54 C44 H44A 109.4 . . ?
C54 C44 H44B 109.4 . . ?
C27 C45 H45 121.6 . . ?
C30 C45 C27 116.9(9) . . ?
C30 C45 H45 121.6 . . ?
C33 C46 S3 111.4(5) . . ?
C33 C46 C36 120.7(7) . . ?
C36 C46 S3 127.9(6) . . ?
C40 C47 H47 121.4 . . ?
C53 C47 C40 117.3(10) . . ?
C53 C47 H47 121.4 . . ?
C34 C48 H48 122.3 . . ?
C51 C48 C34 115.3(10) . . ?
C51 C48 H48 122.3 . . ?
C17 C49 C32 117.2(10) . . ?
C17 C49 H49 121.4 . . ?
C32 C49 H49 121.4 . . ?
N6 C50 C39 176.9(13) . . ?
F3 C51 C48 118.6(11) . . ?
F3 C51 C53 117.7(11) . . ?
C53 C51 C48 123.7(11) . . ?
C29 C52 C57 125.7(8) . . ?
C29 C52 C62 121.9(11) . . ?
C57 C52 C62 112.5(9) . . ?
F4 C53 C47 116.7(11) . . ?
F4 C53 C51 121.3(12) . . ?
C51 C53 C47 122.0(10) . . ?
C44 C54 H54A 109.4 . . ?
C44 C54 H54B 109.4 . . ?
C44 C54 C67 111.2(4) . . ?
H54A C54 H54B 108.0 . . ?
C67 C54 H54A 109.4 . . ?
C67 C54 H54B 109.4 . . ?
C41 C55 H55 107.1 . . ?
C41 C55 C59 107.4(8) . . ?
C41 C55 C72 105.9(9) . . ?
C59 C55 H55 107.1 . . ?
C59 C55 C72 121.6(11) . . ?
C72 C55 H55 107.1 . . ?
C43 C56 H56A 109.5 . . ?
C43 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C69 C56 C43 110.8(5) . . ?
C69 C56 H56A 109.5 . . ?
C69 C56 H56B 109.5 . . ?
N7 C57 C52 177.0(19) . . ?
H58A C58 H58B 107.9 . . ?
C73 C58 H58A 109.2 . . ?
C73 C58 H58B 109.2 . . ?
C73 C58 C82 112.1(4) . . ?
C82 C58 H58A 109.2 . . ?
C82 C58 H58B 109.2 . . ?
C55 C59 H59A 109.3 . . ?
C55 C59 H59B 109.3 . . ?
C55 C59 C76 111.7(5) . . ?
H59A C59 H59B 107.9 . . ?
C76 C59 H59A 109.3 . . ?
C76 C59 H59B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C65 C60 H60A 109.3 . . ?
C65 C60 H60B 109.3 . . ?
C65 C60 C68 111.7(5) . . ?
C68 C60 H60A 109.3 . . ?
C68 C60 H60B 109.3 . . ?
C37 C61 H61 119.8 . . ?
C37 C61 C64 120.3(11) . . ?
C64 C61 H61 119.8 . . ?
N8 C62 C52 176.3(14) . . ?
H63A C63 H63B 108.0 . . ?
C68 C63 H63A 109.4 . . ?
C68 C63 H63B 109.4 . . ?
C70 C63 H63A 109.4 . . ?
C70 C63 H63B 109.4 . . ?
C70 C63 C68 111.0(4) . . ?
C38 C64 H64 119.2 . . ?
C61 C64 C38 121.5(10) . . ?
C61 C64 H64 119.2 . . ?
C22 C65 C60 114.2(7) . . ?
C22 C65 H65 89.0 . . ?
C22 C65 C73 119.8(6) . . ?
C60 C65 H65 89.7 . . ?
C73 C65 C60 125.8(7) . . ?
C73 C65 H65 86.8 . . ?
H66A C66 H66B 108.1 . . ?
C70 C66 H66A 109.6 . . ?
C70 C66 H66B 109.6 . . ?
C74 C66 H66A 109.6 . . ?
C74 C66 H66B 109.6 . . ?
C74 C66 C70 110.5(5) . . ?
C54 C67 H67A 109.7 . . ?
C54 C67 H67B 109.7 . . ?
C54 C67 C79 109.9(4) . . ?
H67A C67 H67B 108.2 . . ?
C79 C67 H67A 109.7 . . ?
C79 C67 H67B 109.7 . . ?
C60 C68 H68A 109.5 . . ?
C60 C68 H68B 109.5 . . ?
C63 C68 C60 110.6(4) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C56 C69 H69A 109.4 . . ?
C56 C69 H69B 109.4 . . ?
C56 C69 C91 111.3(5) . . ?
H69A C69 H69B 108.0 . . ?
C91 C69 H69A 109.4 . . ?
C91 C69 H69B 109.4 . . ?
C63 C70 C66 110.6(4) . . ?
C63 C70 H70A 109.5 . . ?
C63 C70 H70B 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
H71A C71 H71B 108.1 . . ?
C80 C71 H71A 109.5 . . ?
C80 C71 H71B 109.5 . . ?
C82 C71 H71A 109.5 . . ?
C82 C71 H71B 109.5 . . ?
C82 C71 C80 110.9(5) . . ?
C55 C72 H72A 109.4 . . ?
C55 C72 H72B 109.4 . . ?
C55 C72 C83 111.4(5) . . ?
H72A C72 H72B 108.0 . . ?
C83 C72 H72A 109.4 . . ?
C83 C72 H72B 109.4 . . ?
C58 C73 H73A 103.5 . . ?
C58 C73 H73B 106.7 . . ?
C65 C73 C58 115.3(4) . . ?
C65 C73 H73A 121.9 . . ?
C65 C73 H73B 106.4 . . ?
H73A C73 H73B 101.4 . . ?
C66 C74 H74A 109.5 . . ?
C66 C74 H74B 109.5 . . ?
C66 C74 C75 110.9(5) . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C74 C75 H75A 109.2 . . ?
C74 C75 H75B 109.2 . . ?
C74 C75 C78 112.1(9) . . ?
H75A C75 H75B 107.9 . . ?
C78 C75 H75A 109.2 . . ?
C78 C75 H75B 109.2 . . ?
C59 C76 H76A 109.8 . . ?
C59 C76 H76B 109.8 . . ?
C59 C76 C77 109.3(5) . . ?
H76A C76 H76B 108.3 . . ?
C77 C76 H76A 109.8 . . ?
C77 C76 H76B 109.8 . . ?
C76 C77 H77A 109.6 . . ?
C76 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
C85 C77 C76 110.4(5) . . ?
C85 C77 H77A 109.6 . . ?
C85 C77 H77B 109.6 . . ?
C75 C78 H78A 109.4 . . ?
C75 C78 H78B 110.9 . . ?
C75 C78 H78C 108.0 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C67 C79 H79A 109.4 . . ?
C67 C79 H79B 109.4 . . ?
H79A C79 H79B 108.0 . . ?
C100 C79 C67 111.1(5) . . ?
C100 C79 H79A 109.4 . . ?
C100 C79 H79B 109.4 . . ?
C71 C80 H80A 109.4 . . ?
C71 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C81 C80 C71 111.4(5) . . ?
C81 C80 H80A 109.4 . . ?
C81 C80 H80B 109.4 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C58 C82 H82A 109.4 . . ?
C58 C82 H82B 109.4 . . ?
C71 C82 C58 111.2(5) . . ?
C71 C82 H82A 109.4 . . ?
C71 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C72 C83 H83A 109.5 . . ?
C72 C83 H83B 109.5 . . ?
C72 C83 C86 110.7(5) . . ?
H83A C83 H83B 108.1 . . ?
C86 C83 H83A 109.5 . . ?
C86 C83 H83B 109.5 . . ?
H84A C84 H84B 108.2 . . ?
C86 C84 H84A 109.7 . . ?
C86 C84 H84B 109.7 . . ?
C88 C84 H84A 109.7 . . ?
C88 C84 H84B 109.7 . . ?
C88 C84 C86 109.9(5) . . ?
C77 C85 H85A 109.5 . . ?
C77 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C106 C85 C77 110.7(5) . . ?
C106 C85 H85A 109.5 . . ?
C106 C85 H85B 109.5 . . ?
C83 C86 C84 110.9(5) . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 108.0 . . ?
H87A C87 H87B 108.0 . . ?
C88 C87 H87A 109.3 . . ?
C88 C87 H87B 109.3 . . ?
C88 C87 C89 111.4(5) . . ?
C89 C87 H87A 109.3 . . ?
C89 C87 H87B 109.3 . . ?
C84 C88 H88A 109.3 . . ?
C84 C88 H88B 109.3 . . ?
C87 C88 C84 111.6(5) . . ?
C87 C88 H88A 109.3 . . ?
C87 C88 H88B 109.3 . . ?
H88A C88 H88B 108.0 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 C90 110.9(5) . . ?
H89A C89 H89B 108.0 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C89 C90 H90A 109.1 . . ?
C89 C90 H90B 112.1 . . ?
C89 C90 H90C 107.1 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C69 C91 H91A 109.4 . . ?
C69 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
C95 C91 C69 111.1(5) . . ?
C95 C91 H91A 109.4 . . ?
C95 C91 H91B 109.4 . . ?
H92A C92 H92B 108.1 . . ?
C94 C92 H92A 109.5 . . ?
C94 C92 H92B 109.5 . . ?
C96 C92 H92A 109.5 . . ?
C96 C92 H92B 109.5 . . ?
C96 C92 C94 110.7(5) . . ?
H93A C93 H93B 108.1 . . ?
C96 C93 H93A 109.5 . . ?
C96 C93 H93B 109.5 . . ?
C96 C93 C98 110.7(5) . . ?
C98 C93 H93A 109.5 . . ?
C98 C93 H93B 109.5 . . ?
C92 C94 H94A 109.6 . . ?
C92 C94 H94B 109.6 . . ?
C92 C94 C97 110.3(5) . . ?
H94A C94 H94B 108.1 . . ?
C97 C94 H94A 109.6 . . ?
C97 C94 H94B 109.6 . . ?
C91 C95 H95A 118.8 . . ?
C91 C95 H95B 95.3 . . ?
C91 C95 C97 110.8(5) . . ?
H95A C95 H95B 108.1 . . ?
C97 C95 H95A 123.6 . . ?
C97 C95 H95B 91.5 . . ?
C92 C96 H96A 109.5 . . ?
C92 C96 H96B 109.5 . . ?
C93 C96 C92 110.9(5) . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 108.0 . . ?
C94 C97 H97A 109.6 . . ?
C94 C97 H97B 109.6 . . ?
C95 C97 C94 110.5(5) . . ?
C95 C97 H97A 109.6 . . ?
C95 C97 H97B 109.6 . . ?
H97A C97 H97B 108.1 . . ?
C93 C98 H98A 131.7 . . ?
C93 C98 H98B 100.4 . . ?
C93 C98 H98C 94.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.4 . . ?
H98B C98 H98C 109.5 . . ?
H99A C99 H99B 112.2 . . ?
C101 C99 H99A 109.6 . . ?
C101 C99 H99B 123.4 . . ?
C101 C99 C104 110.9(5) . . ?
C104 C99 H99A 109.1 . . ?
C104 C99 H99B 89.4 . . ?
C79 C100 H10A 109.5 . . ?
C79 C100 H10B 109.5 . . ?
C79 C100 C102 110.7(5) . . ?
H10A C100 H10B 108.1 . . ?
C102 C100 H10A 109.5 . . ?
C102 C100 H10B 109.5 . . ?
C99 C101 H10C 109.5 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 C105 110.9(5) . . ?
H10C C101 H10D 108.0 . . ?
C105 C101 H10C 109.5 . . ?
C105 C101 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
C100 C102 C105 110.6(5) . . ?
H10E C102 H10F 108.1 . . ?
C105 C102 H10E 109.5 . . ?
C105 C102 H10F 109.5 . . ?
H10G C103 H10H 109.4 . . ?
H10G C103 H10I 109.4 . . ?
H10H C103 H10I 109.5 . . ?
C104 C103 H10G 107.7 . . ?
C104 C103 H10H 112.8 . . ?
C104 C103 H10I 108.0 . . ?
C99 C104 H10J 109.6 . . ?
C99 C104 H10K 109.6 . . ?
C103 C104 C99 110.4(5) . . ?
C103 C104 H10J 109.6 . . ?
C103 C104 H10K 109.6 . . ?
H10J C104 H10K 108.1 . . ?
C101 C105 C102 110.6(5) . . ?
C101 C105 H10L 109.5 . . ?
C101 C105 H10M 109.5 . . ?
C102 C105 H10L 109.5 . . ?
C102 C105 H10M 109.5 . . ?
H10L C105 H10M 108.1 . . ?
C85 C106 H10N 98.4 . . ?
C85 C106 H10O 93.8 . . ?
C85 C106 C107 110.6(5) . . ?
H10N C106 H10O 115.4 . . ?
C107 C106 H10N 125.3 . . ?
C107 C106 H10O 108.0 . . ?
C106 C107 H10P 120.3 . . ?
C106 C107 H10Q 101.2 . . ?
C106 C107 H10R 106.3 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 110.6 . . ?
H10Q C107 H10R 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C10 C24 C28 176.9(6) . . . . ?
S1 C10 C24 C44 -3.0(11) . . . . ?
S2 C11 C14 S3 -178.0(4) . . . . ?
S2 C11 C14 C15 0.6(9) . . . . ?
S2 C11 C33 C43 -7.7(11) . . . . ?
S2 C11 C33 C46 178.2(7) . . . . ?
S3 C14 C15 N1 -1.8(16) . . . . ?
S3 C14 C15 C23 176.1(7) . . . . ?
S4 C6 C10 S1 -178.5(4) . . . . ?
S4 C6 C10 C24 -0.3(9) . . . . ?
F1 C30 C32 F2 -2.3(15) . . . . ?
F1 C30 C32 C49 178.2(8) . . . . ?
F1 C30 C45 C27 -178.9(7) . . . . ?
N1 C4 C19 C7 179.9(7) . . . . ?
N1 C4 C19 C23 -1.4(8) . . . . ?
N1 C15 C23 S2 -178.9(5) . . . . ?
N1 C15 C23 C19 -1.2(9) . . . . ?
N1 C22 C65 C60 173.5(7) . . . . ?
N1 C22 C65 C73 -1.5(15) . . . . ?
N2 C1 C4 N1 0.4(15) . . . . ?
N2 C1 C4 C19 -177.6(7) . . . . ?
N2 C1 C5 C3 179.5(7) . . . . ?
N2 C1 C5 C8 0.2(8) . . . . ?
N2 C2 C6 S4 -1.3(15) . . . . ?
N2 C2 C6 C10 -178.0(8) . . . . ?
N2 C2 C8 S1 179.3(5) . . . . ?
N2 C2 C8 C5 -0.1(9) . . . . ?
N2 C41 C55 C59 50.6(12) . . . . ?
N2 C41 C55 C72 -178.2(8) . . . . ?
N3 C3 C5 C1 177.7(7) . . . . ?
N3 C3 C5 C8 -3.1(12) . . . . ?
N3 C3 C7 N4 3.1(11) . . . . ?
N3 C3 C7 C19 -177.1(7) . . . . ?
N3 C12 C18 O3 -8.3(14) . . . . ?
N3 C12 C18 C13 174.8(8) . . . . ?
N4 C7 C19 C4 178.6(7) . . . . ?
N4 C7 C19 C23 0.3(12) . . . . ?
N4 C9 C12 N3 3.7(13) . . . . ?
N4 C9 C12 C18 -177.9(7) . . . . ?
N4 C9 C20 C13 180.0(8) . . . . ?
N4 C9 C20 C38 -1.2(14) . . . . ?
F2 C32 C49 C17 -178.6(9) . . . . ?
F3 C51 C53 F4 1.5(16) . . . . ?
F3 C51 C53 C47 -178.5(10) . . . . ?
C1 N2 C2 C6 178.4(8) . . . . ?
C1 N2 C2 C8 0.2(8) . . . . ?
C1 N2 C41 C55 78.9(13) . . . . ?
C1 C4 C19 C7 -1.5(11) . . . . ?
C1 C4 C19 C23 177.1(7) . . . . ?
C1 C5 C8 S1 -179.2(7) . . . . ?
C1 C5 C8 C2 0.0(8) . . . . ?
C2 N2 C1 C4 179.6(8) . . . . ?
C2 N2 C1 C5 -0.2(8) . . . . ?
C2 N2 C41 C55 -99.1(9) . . . . ?
C2 C6 C10 S1 -1.0(8) . . . . ?
C2 C6 C10 C24 177.2(6) . . . . ?
C3 N3 C12 C9 -2.1(11) . . . . ?
C3 N3 C12 C18 179.8(7) . . . . ?
C3 C5 C8 S1 1.5(14) . . . . ?
C3 C5 C8 C2 -179.3(7) . . . . ?
C3 C7 C19 C4 -1.2(11) . . . . ?
C3 C7 C19 C23 -179.5(7) . . . . ?
C4 N1 C15 C14 178.2(9) . . . . ?
C4 N1 C15 C23 0.3(9) . . . . ?
C4 N1 C22 C65 79.0(12) . . . . ?
C4 C1 C5 C3 -0.4(11) . . . . ?
C4 C1 C5 C8 -179.7(7) . . . . ?
C4 C19 C23 S2 178.5(7) . . . . ?
C4 C19 C23 C15 1.6(9) . . . . ?
C5 C1 C4 N1 -179.8(8) . . . . ?
C5 C1 C4 C19 2.2(10) . . . . ?
C5 C3 C7 N4 -176.8(7) . . . . ?
C5 C3 C7 C19 3.1(10) . . . . ?
C6 S4 C28 C16 177.2(7) . . . . ?
C6 S4 C28 C24 -1.6(6) . . . . ?
C6 C2 C8 S1 0.7(9) . . . . ?
C6 C2 C8 C5 -178.7(6) . . . . ?
C6 C10 C24 C28 -0.9(9) . . . . ?
C6 C10 C24 C44 179.1(6) . . . . ?
C7 N4 C9 C12 -1.5(11) . . . . ?
C7 N4 C9 C20 178.1(7) . . . . ?
C7 C3 C5 C1 -2.4(11) . . . . ?
C7 C3 C5 C8 176.8(7) . . . . ?
C7 C19 C23 S2 -3.0(14) . . . . ?
C7 C19 C23 C15 -179.9(7) . . . . ?
C8 S1 C10 C6 1.2(6) . . . . ?
C8 S1 C10 C24 -176.6(8) . . . . ?
C8 C2 C6 S4 176.9(7) . . . . ?
C8 C2 C6 C10 0.2(9) . . . . ?
C9 N4 C7 C3 -1.7(10) . . . . ?
C9 N4 C7 C19 178.5(7) . . . . ?
C9 C12 C18 O3 173.3(8) . . . . ?
C9 C12 C18 C13 -3.6(9) . . . . ?
C9 C20 C38 C64 -173.4(9) . . . . ?
C10 S1 C8 C2 -1.0(6) . . . . ?
C10 S1 C8 C5 178.1(9) . . . . ?
C10 C24 C28 S4 1.7(8) . . . . ?
C10 C24 C28 C16 -177.1(7) . . . . ?
C10 C24 C44 C54 -91.9(9) . . . . ?
C11 S2 C23 C15 -1.9(6) . . . . ?
C11 S2 C23 C19 -178.7(9) . . . . ?
C11 C14 C15 N1 -180.0(9) . . . . ?
C11 C14 C15 C23 -2.0(10) . . . . ?
C11 C33 C43 C56 -95.6(10) . . . . ?
C11 C33 C46 S3 0.3(9) . . . . ?
C11 C33 C46 C36 -179.3(7) . . . . ?
C12 N3 C3 C5 178.9(7) . . . . ?
C12 N3 C3 C7 -1.0(10) . . . . ?
C12 C9 C20 C13 -0.4(9) . . . . ?
C12 C9 C20 C38 178.4(9) . . . . ?
C13 C20 C38 C64 5.2(13) . . . . ?
C13 C37 C61 C64 2.7(16) . . . . ?
C14 S3 C46 C33 0.4(7) . . . . ?
C14 S3 C46 C36 179.9(8) . . . . ?
C14 C11 C33 C43 173.1(6) . . . . ?
C14 C11 C33 C46 -1.0(10) . . . . ?
C14 C15 C23 S2 2.6(9) . . . . ?
C14 C15 C23 C19 -179.7(7) . . . . ?
C15 N1 C4 C1 -177.4(8) . . . . ?
C15 N1 C4 C19 0.7(8) . . . . ?
C15 N1 C22 C65 -82.5(10) . . . . ?
C16 C31 C35 O1 11.1(15) . . . . ?
C16 C31 C35 C34 -170.8(8) . . . . ?
C17 C27 C45 C30 0.5(13) . . . . ?
C18 C13 C20 C9 -1.9(9) . . . . ?
C18 C13 C20 C38 179.2(8) . . . . ?
C18 C13 C37 C61 177.3(9) . . . . ?
C20 C9 C12 N3 -175.9(7) . . . . ?
C20 C9 C12 C18 2.5(9) . . . . ?
C20 C13 C18 O3 -173.5(9) . . . . ?
C20 C13 C18 C12 3.3(9) . . . . ?
C20 C13 C37 C61 -5.8(14) . . . . ?
C20 C38 C64 C61 -8.2(15) . . . . ?
C21 C26 C27 C17 -1.3(9) . . . . ?
C21 C26 C27 C45 179.6(9) . . . . ?
C21 C26 C39 C42 3.3(15) . . . . ?
C21 C26 C39 C50 -179.1(8) . . . . ?
C21 C36 C46 S3 1.6(15) . . . . ?
C21 C36 C46 C33 -178.9(9) . . . . ?
C22 N1 C4 C1 19.4(14) . . . . ?
C22 N1 C4 C19 -162.5(8) . . . . ?
C22 N1 C15 C14 -16.2(14) . . . . ?
C22 N1 C15 C23 165.8(7) . . . . ?
C22 C65 C73 C58 -179.7(10) . . . . ?
C23 S2 C11 C14 0.7(7) . . . . ?
C23 S2 C11 C33 -178.5(8) . . . . ?
C24 C44 C54 C67 -177.8(9) . . . . ?
C25 C17 C27 C26 -0.1(10) . . . . ?
C25 C17 C27 C45 179.0(7) . . . . ?
C25 C17 C49 C32 -179.5(9) . . . . ?
C25 C21 C26 C27 2.3(9) . . . . ?
C25 C21 C26 C39 -178.4(8) . . . . ?
C25 C21 C36 C46 -1.9(16) . . . . ?
C26 C21 C25 O2 178.5(9) . . . . ?
C26 C21 C25 C17 -2.4(9) . . . . ?
C26 C21 C36 C46 178.7(9) . . . . ?
C26 C27 C45 C30 179.4(9) . . . . ?
C27 C17 C25 O2 -179.2(9) . . . . ?
C27 C17 C25 C21 1.6(10) . . . . ?
C27 C17 C49 C32 -0.5(15) . . . . ?
C27 C26 C39 C42 -177.5(9) . . . . ?
C27 C26 C39 C50 0.1(14) . . . . ?
C28 S4 C6 C2 -175.5(9) . . . . ?
C28 S4 C6 C10 1.1(6) . . . . ?
C28 C16 C31 C29 -176.9(8) . . . . ?
C28 C16 C31 C35 -3.0(15) . . . . ?
C28 C24 C44 C54 88.2(10) . . . . ?
C29 C31 C35 O1 -174.1(8) . . . . ?
C29 C31 C35 C34 4.1(9) . . . . ?
C29 C40 C47 C53 177.5(10) . . . . ?
C30 C32 C49 C17 0.8(15) . . . . ?
C31 C16 C28 S4 -2.9(14) . . . . ?
C31 C16 C28 C24 175.8(8) . . . . ?
C31 C29 C40 C34 -0.9(10) . . . . ?
C31 C29 C40 C47 179.7(9) . . . . ?
C31 C29 C52 C57 -3.2(18) . . . . ?
C31 C29 C52 C62 175.5(9) . . . . ?
C32 C30 C45 C27 -0.2(15) . . . . ?
C33 C11 C14 S3 1.3(9) . . . . ?
C33 C11 C14 C15 180.0(7) . . . . ?
C33 C43 C56 C69 -176.5(10) . . . . ?
C34 C40 C47 C53 -1.9(14) . . . . ?
C34 C48 C51 F3 179.4(9) . . . . ?
C34 C48 C51 C53 -1.3(16) . . . . ?
C35 C34 C40 C29 3.4(10) . . . . ?
C35 C34 C40 C47 -177.0(8) . . . . ?
C35 C34 C48 C51 178.6(9) . . . . ?
C36 C21 C25 O2 -1.0(16) . . . . ?
C36 C21 C25 C17 178.2(8) . . . . ?
C36 C21 C26 C27 -178.2(8) . . . . ?
C36 C21 C26 C39 1.1(14) . . . . ?
C37 C13 C18 O3 3.7(15) . . . . ?
C37 C13 C18 C12 -179.5(9) . . . . ?
C37 C13 C20 C9 -179.3(8) . . . . ?
C37 C13 C20 C38 1.8(14) . . . . ?
C37 C61 C64 C38 4.3(17) . . . . ?
C39 C26 C27 C17 179.3(8) . . . . ?
C39 C26 C27 C45 0.3(15) . . . . ?
C40 C29 C31 C16 172.8(8) . . . . ?
C40 C29 C31 C35 -2.1(9) . . . . ?
C40 C29 C52 C57 174.6(10) . . . . ?
C40 C29 C52 C62 -6.7(16) . . . . ?
C40 C34 C35 O1 173.5(8) . . . . ?
C40 C34 C35 C31 -4.7(9) . . . . ?
C40 C34 C48 C51 -1.2(14) . . . . ?
C40 C47 C53 F4 179.5(8) . . . . ?
C40 C47 C53 C51 -0.5(16) . . . . ?
C41 N2 C1 C4 1.4(16) . . . . ?
C41 N2 C1 C5 -178.5(10) . . . . ?
C41 N2 C2 C6 -3.1(14) . . . . ?
C41 N2 C2 C8 178.7(9) . . . . ?
C41 C55 C59 C76 -176.1(12) . . . . ?
C41 C55 C72 C83 -50.9(16) . . . . ?
C43 C33 C46 S3 -173.4(5) . . . . ?
C43 C33 C46 C36 7.1(12) . . . . ?
C43 C56 C69 C91 178.9(10) . . . . ?
C44 C24 C28 S4 -178.4(5) . . . . ?
C44 C24 C28 C16 2.8(11) . . . . ?
C44 C54 C67 C79 175.6(11) . . . . ?
C45 C30 C32 F2 179.0(9) . . . . ?
C45 C30 C32 C49 -0.5(17) . . . . ?
C46 S3 C14 C11 -1.0(7) . . . . ?
C46 S3 C14 C15 -179.1(9) . . . . ?
C46 C33 C43 C56 77.4(12) . . . . ?
C48 C34 C35 O1 -6.3(15) . . . . ?
C48 C34 C35 C31 175.4(9) . . . . ?
C48 C34 C40 C29 -176.7(8) . . . . ?
C48 C34 C40 C47 2.8(14) . . . . ?
C48 C51 C53 F4 -177.7(9) . . . . ?
C48 C51 C53 C47 2.2(18) . . . . ?
C49 C17 C25 O2 -0.1(16) . . . . ?
C49 C17 C25 C21 -179.3(9) . . . . ?
C49 C17 C27 C26 -179.3(8) . . . . ?
C49 C17 C27 C45 -0.1(14) . . . . ?
C52 C29 C31 C16 -9.1(15) . . . . ?
C52 C29 C31 C35 176.0(9) . . . . ?
C52 C29 C40 C34 -179.0(9) . . . . ?
C52 C29 C40 C47 1.5(16) . . . . ?
C54 C67 C79 C100 -172.5(14) . . . . ?
C55 C59 C76 C77 173.7(13) . . . . ?
C55 C72 C83 C86 -178.4(15) . . . . ?
C56 C69 C91 C95 -42.0(14) . . . . ?
C59 C55 C72 C83 71.7(16) . . . . ?
C59 C76 C77 C85 -176.4(13) . . . . ?
C60 C65 C73 C58 5.9(16) . . . . ?
C65 C60 C68 C63 174.6(9) . . . . ?
C66 C74 C75 C78 -179.0(11) . . . . ?
C67 C79 C100 C102 -179.4(15) . . . . ?
C68 C60 C65 C22 -75.6(13) . . . . ?
C68 C60 C65 C73 99.1(13) . . . . ?
C68 C63 C70 C66 178.6(10) . . . . ?
C69 C91 C95 C97 -88.2(18) . . . . ?
C70 C63 C68 C60 174.7(11) . . . . ?
C70 C66 C74 C75 179.8(11) . . . . ?
C72 C55 C59 C76 62.0(15) . . . . ?
C72 C83 C86 C84 175.3(18) . . . . ?
C73 C58 C82 C71 -112.3(13) . . . . ?
C74 C66 C70 C63 175.8(11) . . . . ?
C76 C77 C85 C106 -66.4(19) . . . . ?
C77 C85 C106 C107 115.4(16) . . . . ?
C79 C100 C102 C105 -174.5(13) . . . . ?
C80 C71 C82 C58 172.4(11) . . . . ?
C82 C58 C73 C65 148.9(10) . . . . ?
C82 C71 C80 C81 165.1(14) . . . . ?
C86 C84 C88 C87 174.1(17) . . . . ?
C88 C84 C86 C83 171.6(17) . . . . ?
C88 C87 C89 C90 62(2) . . . . ?
C89 C87 C88 C84 84(2) . . . . ?
C91 C95 C97 C94 -177.6(15) . . . . ?
C92 C94 C97 C95 -148.9(19) . . . . ?
C94 C92 C96 C93 147(2) . . . . ?
C96 C92 C94 C97 -167.7(18) . . . . ?
C98 C93 C96 C92 116(2) . . . . ?
C99 C101 C105 C102 178.2(13) . . . . ?
C100 C102 C105 C101 -99.4(18) . . . . ?
C101 C99 C104 C103 -47(2) . . . . ?
C104 C99 C101 C105 -162.3(15) . . . . ?

_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 0.182 0.692 0.197 9.1 0.5 ?
2 0.239 0.248 0.876 18.0 1.9 ?
3 0.500 0.000 0.500 331.7 70.7 ?
4 0.761 0.752 0.124 18.0 1.9 ?
5 0.818 0.308 0.803 9.1 0.5 ?

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


# start Validation Reply Form
_vrf_PLAT220_a                   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE: This alert results from the presence of flexible carbon chains, 
which give rise to larger values of Ueq in the structure.
;
_vrf_PLAT340_a                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01667 Ang.  
RESPONSE: Due to weak diffraction.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ?????'
