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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2269035'
loop_
_audit_author_name
_audit_author_address
'Huazhe Liang'
;Nankai University
China
;
_audit_update_record             
;
2023-06-11 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2022-07-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H120 F4 I2 N8 O2 S4'
_chemical_formula_sum            'C104 H120 F4 I2 N8 O2 S4'
_chemical_formula_weight         1972.11
_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'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1991(14)
_cell_length_b                   15.3884(13)
_cell_length_c                   24.501(2)
_cell_angle_alpha                72.728(5)
_cell_angle_beta                 76.845(5)
_cell_angle_gamma                80.720(4)
_cell_volume                     5301.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      56.58
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    3.970
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1386 before and 0.0887 after correction.
The Ratio of minimum to maximum transmission is 0.5347.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_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  0.0984
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53832
_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         53.906
_diffrn_reflns_theta_min         2.629
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                7849
_reflns_number_total             19324
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         19324
_refine_ls_number_restraints     527
_refine_ls_R_factor_all          0.2160
_refine_ls_R_factor_gt           0.1271
_refine_ls_restrained_S_all      1.196
_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)+(0.0800P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2983
_refine_ls_wR_factor_ref         0.3398
_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
 C62-C47 = C63-C62 = C64-C63 = C65-C64 = C66-C65 = C67-C66 = C68-C67 = C68-C69
 = C70-C69 = C70-C71 = C71-C72
 1.53 with sigma of 0.005
 C87-C86 = C87-C88
 1.53 with sigma of 0.005
 C16-C15 = C17-C16 = C18-C17 = C19-C18 = C20-C19 = C21-C20 = C21-C22 = C22-C23
 = C24-C23 = C24-C25 = C26-C25
 1.53 with sigma of 0.005
 C98-C97 = C96-C97 = C95-C96 = C95-C94 = C94-C93 = C92-C93 = C92-C91 = C90-C91
 1.53 with sigma of 0.005
 C99-C90 = C99-C100 = C101-C100 = C101-C102 = C103-C102 = C103-C104
 1.53 with sigma of 0.005
 C74-C75 = C75-C76 = C76-C77 = C78-C77 = C78-C79 = C80-C79 = C81-C80 = C81-C82
 1.53 with sigma of 0.005
 C74-C83 = C83-C84 = C85-C84 = C86-C85
 1.53 with sigma of 0.005
 C85-C87
 2.5 with sigma of 0.005
 C96-C98
 2.5 with sigma of 0.005
 C102-C104
 2.5 with sigma of 0.005
 C24-C26
 2.5 with sigma of 0.005
 C68-C70
 2.5 with sigma of 0.005
 C66-C68
 2.5 with sigma of 0.005
 C47-C63
 2.5 with sigma of 0.005
 C70-C72
 2.5 with sigma of 0.005
 C62-C64
 2.5 with sigma of 0.005
 C67-C69
 2.5 with sigma of 0.005
 C63-C65
 2.5 with sigma of 0.005
 C69-C71
 2.5 with sigma of 0.005
 C64-C66
 2.5 with sigma of 0.005
 C65-C67
 2.5 with sigma of 0.005
 C76-C78
 2.5 with sigma of 0.005
 C79-C81
 2.5 with sigma of 0.005
 C80-C82
 2.5 with sigma of 0.005
 C77-C79
 2.5 with sigma of 0.005
 C78-C80
 2.5 with sigma of 0.005
 C74-C76
 2.5 with sigma of 0.005
 C75-C77
 2.5 with sigma of 0.005
 C84-C86
 2.5 with sigma of 0.005
 C83-C85
 2.5 with sigma of 0.005
 C74-C84
 2.5 with sigma of 0.005
 C86-C88
 2.5 with sigma of 0.005
 C19-C21
 2.5 with sigma of 0.005
 C21-C23
 2.5 with sigma of 0.005
 C15-C17
 2.5 with sigma of 0.005
 C20-C22
 2.5 with sigma of 0.005
 C16-C18
 2.5 with sigma of 0.005
 C22-C24
 2.5 with sigma of 0.005
 C25-C23
 2.5 with sigma of 0.005
 C17-C19
 2.5 with sigma of 0.005
 C18-C20
 2.5 with sigma of 0.005
 C93-C95
 2.5 with sigma of 0.005
 C95-C97
 2.5 with sigma of 0.005
 C90-C92
 2.5 with sigma of 0.005
 C94-C96
 2.5 with sigma of 0.005
 C91-C93
 2.5 with sigma of 0.005
 C92-C94
 2.5 with sigma of 0.005
 C101-C103
 2.5 with sigma of 0.005
 C100-C102
 2.5 with sigma of 0.005
 C90-C100
 2.5 with sigma of 0.005
 C99-C101
 2.5 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C89 \\sim C91 \\sim C90 \\sim C93 \\sim C92 \\sim C94 \\sim C96 \\sim C95 \\sim
C98 \\sim C97 \\sim C99 \\sim C102 \\sim C103 \\sim C100 \\sim C104 \\sim C101:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C73 \\sim C84 \\sim C83 \\sim C77 \\sim C76 \\sim C75 \\sim C79 \\sim C78 \\sim
C74 \\sim C85 \\sim C80 \\sim C82 \\sim C81 \\sim C88 \\sim C86 \\sim C87:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C21 \\sim C20 \\sim C24 \\sim C23 \\sim
C22 \\sim C25 \\sim C26: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim
C72 \\sim C71 \\sim C70: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C89 \\sim N3: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(O1) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C94) \\sim Ueq,
Uanis(C96) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C100) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C98) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
4.a Riding coordinates:
 C73(H73A,H73B), C92(H92A,H92B), C87(H87A,H87B), C26(H26A,H26B,H26C), C98(H98A,
 H98B,H98C), C100(H10E,H10F), C104(H10G,H10H,H10I)
4.b Ternary CH refined with riding coordinates:
 C74(H74), C90(H90)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C89(H89A,H89B), C62(H62A,H62B), C63(H63A,H63B), C17(H17A,
 H17B), C18(H18A,H18B), C84(H84A,H84B), C83(H83A,H83B), C77(H77A,H77B),
 C76(H76A,H76B), C75(H75A,H75B), C79(H79A,H79B), C64(H64A,H64B), C78(H78A,H78B),
  C91(H91A,H91B), C85(H85A,H85B), C65(H65A,H65B), C86(H86A,H86B), C93(H93A,
 H93B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C71(H71A,H71B), C70(H70A,H70B), C80(H80A,H80B), C81(H81A,H81B), C19(H19A,H19B),
  C21(H21A,H21B), C20(H20A,H20B), C24(H24A,H24B), C23(H23A,H23B), C22(H22A,
 H22B), C25(H25A,H25B), C94(H94A,H94B), C96(H96A,H96B), C95(H95A,H95B),
 C97(H97A,H97B), C99(H99A,H99B), C102(H10A,H10B), C103(H10C,H10D), C101(H10J,
 H10K)
4.d Aromatic/amide H refined with riding coordinates:
 C39(H39), C56(H56), C13(H13), C6(H6), C3(H3), C42(H42), C49(H49), C53(H53)
4.e Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C82(H82A,H82B,H82C), C88(H88A,H88B,H88C)
;
_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
I2 I 0.52161(7) 0.06413(6) 0.39161(4) 0.0924(3) Uani 1 1 d . . . . .
I1 I 0.55195(11) 0.29017(7) 0.29435(4) 0.1400(6) Uani 1 1 d . . . . .
S4 S 0.4556(2) 0.1612(2) 0.85882(12) 0.0773(9) Uani 1 1 d . . . . .
S3 S 0.5075(2) 0.0877(2) 0.70106(13) 0.0805(9) Uani 1 1 d . . . . .
S1 S 0.6877(3) 0.7476(2) 0.56189(14) 0.0905(11) Uani 1 1 d . . . . .
S2 S 0.6408(3) 0.5939(2) 0.45734(14) 0.0929(11) Uani 1 1 d . . . . .
O2 O 0.4074(7) 0.1577(6) 0.9710(3) 0.096(3) Uani 1 1 d . . . . .
O1 O 0.7273(7) 0.8879(6) 0.5946(4) 0.106(3) Uani 1 1 d . U . . .
N4 N 0.5392(7) 0.3216(6) 0.7190(4) 0.078(3) Uani 1 1 d . . . . .
N5 N 0.5561(7) 0.2089(6) 0.5584(4) 0.079(3) Uani 1 1 d . . . . .
F1 F 0.7705(7) 1.1857(6) 0.6529(4) 0.127(3) Uani 1 1 d . . . . .
F2 F 0.8011(7) 1.3025(6) 0.5493(4) 0.135(3) Uani 1 1 d . . . . .
C46 C 0.4783(8) 0.0842(8) 0.7751(4) 0.068(3) Uani 1 1 d . . . . .
F4 F 0.2883(7) -0.0367(7) 1.2413(3) 0.136(3) Uani 1 1 d . . . . .
N3 N 0.6210(9) 0.5089(7) 0.6236(5) 0.098(3) Uani 1 1 d . U . . .
N6 N 0.5918(8) 0.3846(7) 0.4793(4) 0.088(3) Uani 1 1 d . . . . .
C45 C 0.4856(8) 0.1672(8) 0.7863(4) 0.068(3) Uani 1 1 d . . . . .
F3 F 0.3221(8) 0.1370(8) 1.1965(4) 0.150(4) Uani 1 1 d . . . . .
C39 C 0.5446(9) 0.1556(8) 0.4788(5) 0.079(4) Uani 1 1 d . . . . .
H39 H 0.535460 0.096568 0.504541 0.095 Uiso 1 1 calc R U . . .
C44 C 0.5172(8) 0.2328(7) 0.7345(5) 0.072(3) Uani 1 1 d . . . . .
C48 C 0.4348(8) 0.0462(7) 0.8745(5) 0.071(3) Uani 1 1 d . . . . .
C7 C 0.7411(9) 0.9558(9) 0.5544(6) 0.091(4) Uani 1 1 d . . . . .
C14 C 0.6977(9) 0.8165(8) 0.4897(6) 0.083(4) Uani 1 1 d . . . . .
C15 C 0.6856(8) 0.7717(8) 0.4512(3) 0.080(4) Uani 1 1 d D . . . .
C8 C 0.7423(9) 0.9675(8) 0.4928(6) 0.083(4) Uani 1 1 d . . . . .
C32 C 0.5945(10) 0.4297(8) 0.6181(5) 0.085(4) Uani 1 1 d . . . . .
C5 C 0.7558(9) 1.0464(8) 0.5620(7) 0.091(4) Uani 1 1 d . . . . .
C57 C 0.3501(8) -0.0300(9) 1.0900(5) 0.082(4) Uani 1 1 d . . . . .
C9 C 0.7686(9) 1.0602(8) 0.4616(6) 0.085(4) Uani 1 1 d . . . . .
C58 C 0.3693(8) -0.0738(9) 1.0408(5) 0.079(4) Uani 1 1 d . . . . .
C37 C 0.5762(9) 0.3137(9) 0.4616(5) 0.078(3) Uani 1 1 d . . . . .
C47 C 0.4462(7) 0.0162(6) 0.8251(5) 0.072(3) Uani 1 1 d D . . . .
C43 C 0.5278(9) 0.2011(8) 0.6859(5) 0.076(3) Uani 1 1 d . . . . .
C41 C 0.5560(9) 0.2601(9) 0.3814(5) 0.085(4) Uani 1 1 d . . . . .
C36 C 0.5866(10) 0.3675(8) 0.5359(5) 0.088(4) Uani 1 1 d . . . . .
C27 C 0.6641(10) 0.6809(8) 0.4807(6) 0.089(4) Uani 1 1 d . . . . .
C35 C 0.5671(9) 0.2809(8) 0.5758(5) 0.077(3) Uani 1 1 d . . . . .
C4 C 0.7716(8) 1.1072(9) 0.5064(6) 0.085(4) Uani 1 1 d . . . . .
C33 C 0.5623(10) 0.3478(8) 0.6588(5) 0.085(4) Uani 1 1 d . . . . .
C12 C 0.7868(12) 1.0547(11) 0.3597(8) 0.104(5) Uani 1 1 d . . . . .
C50 C 0.3897(8) -0.0008(8) 0.9875(5) 0.077(4) Uani 1 1 d . . . . .
C38 C 0.5597(8) 0.2262(7) 0.5004(5) 0.072(3) Uani 1 1 d . . . . .
C56 C 0.3234(9) -0.0652(10) 1.1494(6) 0.092(4) Uani 1 1 d . . . . .
H56 H 0.312164 -0.127471 1.165974 0.110 Uiso 1 1 calc R U . . .
C10 C 0.7870(10) 1.0983(9) 0.4020(7) 0.094(4) Uani 1 1 d . . . . .
C40 C 0.5431(9) 0.1722(8) 0.4199(6) 0.081(4) Uani 1 1 d . . . . .
C13 C 0.7242(9) 0.9070(9) 0.4690(6) 0.089(4) Uani 1 1 d . . . . .
H13 H 0.730569 0.929634 0.427913 0.107 Uiso 1 1 calc R U . . .
C52 C 0.3645(9) 0.0619(10) 1.0666(6) 0.085(4) Uani 1 1 d . . . . .
C6 C 0.7531(9) 1.0711(11) 0.6118(7) 0.094(4) Uani 1 1 d . . . . .
H6 H 0.739523 1.028815 0.649059 0.113 Uiso 1 1 calc R U . . .
C34 C 0.5576(9) 0.2737(8) 0.6376(5) 0.078(4) Uani 1 1 d . . . . .
C16 C 0.6775(7) 0.8117(10) 0.3875(3) 0.112(4) Uani 1 1 d D U . . .
H16A H 0.661875 0.878686 0.379478 0.135 Uiso 1 1 calc R U . . .
H16B H 0.628041 0.785214 0.379626 0.135 Uiso 1 1 calc R U . . .
C28 C 0.6618(9) 0.6589(8) 0.5425(5) 0.087(4) Uani 1 1 d . . . . .
C55 C 0.3135(11) -0.0052(14) 1.1842(6) 0.108(5) Uani 1 1 d . . . . .
C1 C 0.7704(11) 1.1574(11) 0.6067(8) 0.103(5) Uani 1 1 d . . . . .
C61 C 0.3950(12) -0.2100(11) 1.0013(8) 0.107(5) Uani 1 1 d . . . . .
N8 N 0.3413(10) -0.2855(9) 1.1482(5) 0.121(5) Uani 1 1 d . . . . .
C31 C 0.5986(9) 0.4401(8) 0.5584(5) 0.081(4) Uani 1 1 d . . . . .
C30 C 0.6272(11) 0.5271(8) 0.5274(6) 0.094(4) Uani 1 1 d . . . . .
C29 C 0.6357(10) 0.5680(8) 0.5679(5) 0.087(4) Uani 1 1 d . . . . .
C73 C 0.5052(13) 0.3814(11) 0.7591(6) 0.121(3) Uani 1 1 d . U . . .
H73A H 0.504441 0.429985 0.722060 0.145 Uiso 1 1 d R U . . .
H73B H 0.546801 0.397205 0.779670 0.145 Uiso 1 1 d R U . . .
C54 C 0.3306(12) 0.0832(14) 1.1600(6) 0.109(5) Uani 1 1 d . . . . .
C59 C 0.3722(10) -0.1654(10) 1.0484(6) 0.094(4) Uani 1 1 d . . . . .
C51 C 0.3896(9) 0.0841(9) 1.0028(5) 0.080(3) Uani 1 1 d . . . . .
N2 N 0.7951(12) 1.0193(10) 0.3233(6) 0.136(6) Uani 1 1 d . . . . .
N7 N 0.4150(13) -0.2479(10) 0.9657(6) 0.131(6) Uani 1 1 d . . . . .
C3 C 0.7879(10) 1.1961(9) 0.5025(8) 0.102(5) Uani 1 1 d . . . . .
H3 H 0.798557 1.240757 0.466040 0.122 Uiso 1 1 calc R U . . .
C2 C 0.7879(10) 1.2161(10) 0.5537(8) 0.098(4) Uani 1 1 d . . . . .
C42 C 0.5757(10) 0.3271(9) 0.4020(6) 0.090(4) Uani 1 1 d . . . . .
H42 H 0.589332 0.384463 0.375409 0.108 Uiso 1 1 calc R U . . .
C89 C 0.6589(11) 0.5206(10) 0.6709(7) 0.111(3) Uani 1 1 d . U . . .
H89A H 0.619086 0.493205 0.708198 0.133 Uiso 1 1 calc R U . . .
H89B H 0.654574 0.587003 0.666887 0.133 Uiso 1 1 calc R U . . .
C60 C 0.3528(10) -0.2310(10) 1.1042(7) 0.107(5) Uani 1 1 d . . . . .
C49 C 0.4075(9) -0.0128(8) 0.9320(5) 0.080(4) Uani 1 1 d . . . . .
H49 H 0.400067 -0.072821 0.931781 0.096 Uiso 1 1 calc R U . . .
C62 C 0.4335(7) -0.0790(7) 0.8232(8) 0.129(4) Uani 1 1 d D U . . .
H62A H 0.453954 -0.125257 0.856865 0.154 Uiso 1 1 calc R U . . .
H62B H 0.470973 -0.091589 0.787139 0.154 Uiso 1 1 calc R U . . .
C63 C 0.3331(7) -0.0860(7) 0.8250(8) 0.140(4) Uani 1 1 d D U . . .
H63A H 0.294560 -0.064566 0.857820 0.168 Uiso 1 1 calc R U . . .
H63B H 0.315069 -0.046872 0.788403 0.168 Uiso 1 1 calc R U . . .
C53 C 0.3564(10) 0.1208(11) 1.1017(6) 0.099(4) Uani 1 1 d . . . . .
H53 H 0.368022 0.183073 1.085858 0.119 Uiso 1 1 calc R U . . .
C11 C 0.8091(14) 1.1927(10) 0.3760(6) 0.123(6) Uani 1 1 d . . . . .
C17 C 0.7664(8) 0.7913(11) 0.3475(3) 0.124(3) Uani 1 1 d D U . . .
H17A H 0.786070 0.724863 0.358493 0.149 Uiso 1 1 calc R U . . .
H17B H 0.814369 0.824125 0.351673 0.149 Uiso 1 1 calc R U . . .
N1 N 0.8317(14) 1.2641(9) 0.3545(6) 0.168(7) Uani 1 1 d . . . . .
C18 C 0.7526(8) 0.8219(13) 0.2842(3) 0.148(4) Uani 1 1 d D U . . .
H18A H 0.711216 0.782981 0.278780 0.177 Uiso 1 1 calc R U . . .
H18B H 0.724750 0.886010 0.274978 0.177 Uiso 1 1 calc R U . . .
C84 C 0.2556(8) 0.4516(14) 0.7333(5) 0.161(4) Uani 1 1 d D U . . .
H84A H 0.237047 0.499513 0.754337 0.193 Uiso 1 1 calc R U . . .
H84B H 0.229714 0.394792 0.758608 0.193 Uiso 1 1 calc R U . . .
C83 C 0.3589(8) 0.4347(13) 0.7200(4) 0.147(3) Uani 1 1 d D U . . .
H83A H 0.377235 0.389756 0.696741 0.176 Uiso 1 1 calc R U . . .
H83B H 0.384641 0.492514 0.696615 0.176 Uiso 1 1 calc R U . . .
C77 C 0.3668(14) 0.4636(10) 0.9197(4) 0.157(4) Uani 1 1 d D U . . .
H77A H 0.392078 0.523448 0.904750 0.188 Uiso 1 1 calc R U . . .
H77B H 0.299757 0.474828 0.925669 0.188 Uiso 1 1 calc R U . . .
C76 C 0.4016(14) 0.4073(9) 0.8754(4) 0.146(3) Uani 1 1 d D U . . .
H76A H 0.468227 0.392792 0.871414 0.175 Uiso 1 1 calc R U . . .
H76B H 0.373486 0.348935 0.889454 0.175 Uiso 1 1 calc R U . . .
C75 C 0.3782(14) 0.4608(8) 0.8165(4) 0.143(3) Uani 1 1 d D U . . .
H75A H 0.415251 0.513092 0.799174 0.171 Uiso 1 1 calc R U . . .
H75B H 0.313395 0.485192 0.821758 0.171 Uiso 1 1 calc R U . . .
C79 C 0.3600(16) 0.4648(10) 1.0227(4) 0.183(4) Uani 1 1 d D U . . .
H79A H 0.295186 0.487228 1.022487 0.220 Uiso 1 1 calc R U . . .
H79B H 0.394522 0.518351 1.013533 0.220 Uiso 1 1 calc R U . . .
C64 C 0.3199(8) -0.1853(7) 0.8325(9) 0.161(4) Uani 1 1 d D U . . .
H64A H 0.333204 -0.223274 0.870666 0.193 Uiso 1 1 calc R U . . .
H64B H 0.362876 -0.208163 0.801680 0.193 Uiso 1 1 calc R U . . .
C78 C 0.3959(14) 0.4111(11) 0.9772(4) 0.169(4) Uani 1 1 d D U . . .
H78A H 0.463034 0.401160 0.971222 0.203 Uiso 1 1 calc R U . . .
H78B H 0.372044 0.350578 0.991423 0.203 Uiso 1 1 calc R U . . .
C74 C 0.3966(10) 0.3988(10) 0.7757(4) 0.137(3) Uani 1 1 d D U . . .
H74 H 0.372300 0.339035 0.797931 0.165 Uiso 1 1 calc R U . . .
C91 C 0.793(2) 0.5145(11) 0.7189(9) 0.222(6) Uani 1 1 d D U . . .
H91A H 0.853036 0.480414 0.724669 0.267 Uiso 1 1 calc R U . . .
H91B H 0.751301 0.502952 0.757024 0.267 Uiso 1 1 calc R U . . .
C85 C 0.2193(8) 0.4820(15) 0.6765(5) 0.174(4) Uani 1 1 d D U . . .
H85A H 0.244852 0.538974 0.651382 0.209 Uiso 1 1 calc R U . . .
H85B H 0.238183 0.434209 0.655417 0.209 Uiso 1 1 calc R U . . .
C65 C 0.2225(8) -0.1941(8) 0.8291(10) 0.183(4) Uani 1 1 d D U . . .
H65A H 0.179106 -0.170236 0.859345 0.220 Uiso 1 1 calc R U . . .
H65B H 0.209425 -0.157858 0.790520 0.220 Uiso 1 1 calc R U . . .
C86 C 0.1157(8) 0.4983(14) 0.6899(6) 0.186(4) Uani 1 1 d D U . . .
H86A H 0.091064 0.449765 0.724274 0.224 Uiso 1 1 calc R U . . .
H86B H 0.096932 0.557939 0.698925 0.224 Uiso 1 1 calc R U . . .
C90 C 0.7563(14) 0.4814(13) 0.6763(8) 0.195(5) Uani 1 1 d D U . . .
H90 H 0.744886 0.418066 0.700778 0.234 Uiso 1 1 calc R U . . .
C93 C 0.845(2) 0.6485(12) 0.7364(10) 0.285(8) Uani 1 1 d D U . . .
H93A H 0.808247 0.631805 0.776130 0.342 Uiso 1 1 calc R U . . .
H93B H 0.907415 0.617537 0.737802 0.342 Uiso 1 1 calc R U . . .
C66 C 0.2119(10) -0.2950(8) 0.8384(11) 0.208(5) Uani 1 1 d D U . . .
H66A H 0.257526 -0.319198 0.809261 0.250 Uiso 1 1 calc R U . . .
H66B H 0.222874 -0.330423 0.877616 0.250 Uiso 1 1 calc R U . . .
C92 C 0.804(2) 0.6170(11) 0.6948(9) 0.255(7) Uani 1 1 d D U . . .
H92A H 0.740900 0.637237 0.711875 0.306 Uiso 1 1 d R U . . .
H92B H 0.800300 0.648867 0.653695 0.306 Uiso 1 1 d R U . . .
C67 C 0.1169(10) -0.3066(9) 0.8328(12) 0.236(5) Uani 1 1 d D U . . .
H67A H 0.105469 -0.271151 0.793703 0.283 Uiso 1 1 calc R U . . .
H67B H 0.070990 -0.283281 0.862245 0.283 Uiso 1 1 calc R U . . .
C68 C 0.1091(10) -0.4082(10) 0.8419(10) 0.264(5) Uani 1 1 d D U . . .
H68A H 0.134480 -0.424935 0.804988 0.317 Uiso 1 1 calc R U . . .
H68B H 0.144466 -0.445786 0.871536 0.317 Uiso 1 1 calc R U . . .
C69 C 0.0098(10) -0.4276(11) 0.8618(13) 0.289(6) Uani 1 1 d D U . . .
H69A H -0.013281 -0.435458 0.829100 0.346 Uiso 1 1 calc R U . . .
H69B H -0.027134 -0.375381 0.874439 0.346 Uiso 1 1 calc R U . . .
C72 C -0.111(2) -0.630(2) 0.9574(13) 0.338(9) Uani 1 1 d D U . . .
H72A H -0.156787 -0.659711 0.948999 0.507 Uiso 1 1 calc R U . . .
H72B H -0.140805 -0.586880 0.979854 0.507 Uiso 1 1 calc R U . . .
H72C H -0.071160 -0.676786 0.980003 0.507 Uiso 1 1 calc R U . . .
C71 C -0.054(2) -0.5789(15) 0.9001(10) 0.318(7) Uani 1 1 d D U . . .
H71A H -0.012835 -0.623239 0.881505 0.382 Uiso 1 1 calc R U . . .
H71B H -0.094405 -0.543050 0.873050 0.382 Uiso 1 1 calc R U . . .
C70 C 0.0018(18) -0.5149(18) 0.9125(9) 0.308(7) Uani 1 1 d D U . . .
H70A H 0.063011 -0.545820 0.917243 0.369 Uiso 1 1 calc R U . . .
H70B H -0.028286 -0.498974 0.949137 0.369 Uiso 1 1 calc R U . . .
C80 C 0.3706(16) 0.4015(10) 1.0829(4) 0.201(5) Uani 1 1 d D U . . .
H80A H 0.315498 0.369102 1.100893 0.241 Uiso 1 1 calc R U . . .
H80B H 0.423133 0.355092 1.078614 0.241 Uiso 1 1 calc R U . . .
C82 C 0.4165(19) 0.3910(15) 1.1763(7) 0.234(7) Uani 1 1 d D U . . .
H82A H 0.478582 0.363834 1.165361 0.352 Uiso 1 1 calc R U . . .
H82B H 0.375918 0.342385 1.193557 0.352 Uiso 1 1 calc R U . . .
H82C H 0.415112 0.424817 1.204678 0.352 Uiso 1 1 calc R U . . .
C81 C 0.3850(19) 0.4566(11) 1.1219(6) 0.213(5) Uani 1 1 d D U . . .
H81A H 0.327594 0.492961 1.133466 0.255 Uiso 1 1 calc R U . . .
H81B H 0.431377 0.499269 1.100430 0.255 Uiso 1 1 calc R U . . .
C88 C 0.1152(18) 0.5724(16) 0.5843(6) 0.216(7) Uani 1 1 d D U . . .
H88A H 0.105259 0.560967 0.548977 0.323 Uiso 1 1 calc R U . . .
H88B H 0.180407 0.572320 0.582045 0.323 Uiso 1 1 calc R U . . .
H88C H 0.083923 0.631960 0.587720 0.323 Uiso 1 1 calc R U . . .
C87 C 0.0779(11) 0.4977(13) 0.6373(7) 0.203(5) Uani 1 1 d D U . . .
H87A H 0.095696 0.437489 0.628943 0.244 Uiso 1 1 d R U . . .
H87B H 0.012546 0.498339 0.655133 0.244 Uiso 1 1 d R U . . .
C19 C 0.8442(9) 0.8142(12) 0.2434(4) 0.178(4) Uani 1 1 d D U . . .
H19A H 0.866937 0.748950 0.247864 0.213 Uiso 1 1 calc R U . . .
H19B H 0.888865 0.843940 0.253718 0.213 Uiso 1 1 calc R U . . .
C21 C 0.8152(18) 0.7901(12) 0.1529(5) 0.218(5) Uani 1 1 d D U . . .
H21A H 0.753016 0.772242 0.169808 0.261 Uiso 1 1 calc R U . . .
H21B H 0.858563 0.734734 0.161466 0.261 Uiso 1 1 calc R U . . .
C20 C 0.8339(13) 0.8603(10) 0.1803(3) 0.203(5) Uani 1 1 d D U . . .
H20A H 0.783268 0.909651 0.179195 0.244 Uiso 1 1 calc R U . . .
H20B H 0.890292 0.887902 0.157912 0.244 Uiso 1 1 calc R U . . .
C24 C 0.844(2) 0.7879(12) -0.0068(5) 0.263(6) Uani 1 1 d D U . . .
H24A H 0.904565 0.811789 -0.020492 0.315 Uiso 1 1 calc R U . . .
H24B H 0.797785 0.838197 -0.019635 0.315 Uiso 1 1 calc R U . . .
C23 C 0.825(2) 0.7525(11) 0.0596(5) 0.249(6) Uani 1 1 d D U . . .
H23A H 0.872340 0.702638 0.072198 0.299 Uiso 1 1 calc R U . . .
H23B H 0.765547 0.727517 0.072981 0.299 Uiso 1 1 calc R U . . .
C22 C 0.825(2) 0.8303(10) 0.0867(5) 0.232(5) Uani 1 1 d D U . . .
H22A H 0.773794 0.877327 0.077663 0.279 Uiso 1 1 calc R U . . .
H22B H 0.882318 0.859389 0.070557 0.279 Uiso 1 1 calc R U . . .
C25 C 0.843(2) 0.7088(12) -0.0328(6) 0.273(7) Uani 1 1 d D U . . .
H25A H 0.891797 0.660078 -0.021930 0.327 Uiso 1 1 calc R U . . .
H25B H 0.783920 0.682385 -0.017204 0.327 Uiso 1 1 calc R U . . .
C26 C 0.856(2) 0.7451(16) -0.0992(6) 0.297(9) Uani 1 1 d D U . . .
H26A H 0.815243 0.799884 -0.112302 0.445 Uiso 1 1 d R U . . .
H26B H 0.847103 0.696884 -0.115422 0.445 Uiso 1 1 d R U . . .
H26C H 0.919183 0.759744 -0.112482 0.445 Uiso 1 1 d R U . . .
C94 C 0.849(2) 0.7520(11) 0.7152(13) 0.316(8) Uani 1 1 d D U . . .
H94A H 0.786103 0.783190 0.719016 0.379 Uiso 1 1 calc R U . . .
H94B H 0.878093 0.769574 0.673575 0.379 Uiso 1 1 calc R U . . .
C96 C 0.9663(15) 0.8511(14) 0.7113(16) 0.379(10) Uani 1 1 d D U . . .
H96A H 0.978116 0.844488 0.671197 0.455 Uiso 1 1 calc R U . . .
H96B H 1.024911 0.839520 0.724619 0.455 Uiso 1 1 calc R U . . .
C95 C 0.902(2) 0.7815(15) 0.7515(10) 0.349(9) Uani 1 1 d D U . . .
H95A H 0.859811 0.809107 0.780401 0.419 Uiso 1 1 calc R U . . .
H95B H 0.937742 0.727485 0.772801 0.419 Uiso 1 1 calc R U . . .
C98 C 0.972(3) 1.0168(18) 0.6581(17) 0.415(15) Uani 1 1 d D U . . .
H98A H 0.986162 1.000594 0.621094 0.622 Uiso 1 1 d R U . . .
H98B H 1.027982 1.017174 0.671084 0.622 Uiso 1 1 d R U . . .
H98C H 0.937863 1.077674 0.652914 0.622 Uiso 1 1 d R U . . .
C97 C 0.924(3) 0.9481(13) 0.7115(16) 0.395(11) Uani 1 1 d D U . . .
H97A H 0.929787 0.961328 0.747540 0.474 Uiso 1 1 calc R U . . .
H97B H 0.858212 0.953479 0.710582 0.474 Uiso 1 1 calc R U . . .
C99 C 0.8123(17) 0.4587(13) 0.6209(9) 0.250(6) Uani 1 1 d D U . . .
H99A H 0.839795 0.394507 0.630452 0.300 Uiso 1 1 calc R U . . .
H99B H 0.772519 0.465906 0.592672 0.300 Uiso 1 1 calc R U . . .
C102 C 0.911(3) 0.6689(15) 0.5159(9) 0.336(9) Uani 1 1 d D U . . .
H10A H 0.857976 0.710322 0.528518 0.404 Uiso 1 1 calc R U . . .
H10B H 0.959048 0.667960 0.537122 0.404 Uiso 1 1 calc R U . . .
C103 C 0.945(3) 0.7039(18) 0.4505(9) 0.348(10) Uani 1 1 d D U . . .
H10C H 0.898109 0.700448 0.429091 0.418 Uiso 1 1 calc R U . . .
H10D H 1.000347 0.665317 0.438330 0.418 Uiso 1 1 calc R U . . .
C100 C 0.8870(12) 0.5230(17) 0.5941(9) 0.296(7) Uani 1 1 d D U . . .
H10E H 0.938345 0.478103 0.584633 0.355 Uiso 1 1 d R U . . .
H10F H 0.905605 0.556773 0.617613 0.355 Uiso 1 1 d R U . . .
C104 C 0.966(3) 0.8034(17) 0.4360(13) 0.362(14) Uani 1 1 d D U . . .
H10G H 0.967244 0.823719 0.470108 0.544 Uiso 1 1 d R U . . .
H10H H 0.925284 0.846649 0.412558 0.544 Uiso 1 1 d R U . . .
H10I H 1.027504 0.800559 0.412518 0.544 Uiso 1 1 d R U . . .
C101 C 0.882(2) 0.5720(18) 0.5304(8) 0.318(8) Uani 1 1 d D U . . .
H10J H 0.819396 0.575371 0.524171 0.382 Uiso 1 1 calc R U . . .
H10K H 0.923087 0.537667 0.504657 0.382 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 C40 2.078(13) . ?
I1 C41 2.057(12) . ?
S4 C45 1.709(11) . ?
S4 C48 1.762(11) . ?
S3 C46 1.753(11) . ?
S3 C43 1.735(11) . ?
S1 C14 1.758(12) . ?
S1 C28 1.700(13) . ?
S2 C27 1.715(13) . ?
S2 C30 1.705(12) . ?
O2 C51 1.202(13) . ?
O1 C7 1.213(13) . ?
N4 C44 1.381(13) . ?
N4 C33 1.384(15) . ?
N4 C73 1.494(17) . ?
N5 C35 1.345(15) . ?
N5 C38 1.357(14) . ?
F1 C1 1.328(18) . ?
F2 C2 1.345(15) . ?
C46 C45 1.409(15) . ?
C46 C47 1.402(13) . ?
F4 C55 1.324(15) . ?
N3 C32 1.395(15) . ?
N3 C29 1.390(14) . ?
N3 C89 1.474(17) . ?
N6 C37 1.358(15) . ?
N6 C36 1.318(15) . ?
C45 C44 1.407(14) . ?
F3 C54 1.360(17) . ?
C39 H39 0.9500 . ?
C39 C38 1.410(16) . ?
C39 C40 1.394(16) . ?
C44 C43 1.383(16) . ?
C48 C47 1.386(15) . ?
C48 C49 1.440(14) . ?
C7 C8 1.462(19) . ?
C7 C5 1.518(19) . ?
C14 C15 1.381(16) . ?
C14 C13 1.423(16) . ?
C15 C27 1.422(15) . ?
C15 C16 1.523(5) . ?
C8 C9 1.476(15) . ?
C8 C13 1.328(18) . ?
C32 C33 1.432(14) . ?
C32 C31 1.411(16) . ?
C5 C4 1.399(17) . ?
C5 C6 1.373(19) . ?
C57 C58 1.502(18) . ?
C57 C56 1.381(16) . ?
C57 C52 1.393(17) . ?
C9 C4 1.495(19) . ?
C9 C10 1.381(18) . ?
C58 C50 1.456(15) . ?
C58 C59 1.360(18) . ?
C37 C38 1.421(14) . ?
C37 C42 1.413(17) . ?
C47 C62 1.524(5) . ?
C43 C34 1.410(14) . ?
C41 C40 1.416(15) . ?
C41 C42 1.374(18) . ?
C36 C35 1.429(15) . ?
C36 C31 1.437(17) . ?
C27 C28 1.445(17) . ?
C35 C34 1.460(16) . ?
C4 C3 1.401(18) . ?
C33 C34 1.404(17) . ?
C12 C10 1.39(2) . ?
C12 N2 1.15(2) . ?
C50 C51 1.462(18) . ?
C50 C49 1.387(17) . ?
C56 H56 0.9500 . ?
C56 C55 1.40(2) . ?
C10 C11 1.464(18) . ?
C13 H13 0.9500 . ?
C52 C51 1.469(17) . ?
C52 C53 1.396(18) . ?
C6 H6 0.9500 . ?
C6 C1 1.360(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.526(5) . ?
C28 C29 1.432(15) . ?
C55 C54 1.35(2) . ?
C1 C2 1.34(2) . ?
C61 C59 1.46(2) . ?
C61 N7 1.15(2) . ?
N8 C60 1.148(15) . ?
C31 C30 1.412(15) . ?
C30 C29 1.360(17) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.61(2) . ?
C54 C53 1.363(19) . ?
C59 C60 1.438(16) . ?
C3 H3 0.9500 . ?
C3 C2 1.38(2) . ?
C42 H42 0.9500 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.52(2) . ?
C49 H49 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.536(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.524(5) . ?
C53 H53 0.9500 . ?
C11 N1 1.139(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.535(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.527(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C83 1.525(5) . ?
C84 C85 1.530(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C74 1.518(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C76 1.534(5) . ?
C77 C78 1.527(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.523(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C74 1.529(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C78 1.533(5) . ?
C79 C80 1.533(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.531(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C74 H74 1.0000 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C90 1.530(5) . ?
C91 C92 1.531(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.529(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.531(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.529(5) . ?
C90 H90 1.0000 . ?
C90 C99 1.532(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C92 1.535(5) . ?
C93 C94 1.527(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.524(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.532(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.525(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.535(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C71 1.533(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C70 1.533(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.522(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C81 1.537(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C88 C87 1.522(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9899 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.531(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.520(5) . ?
C21 C22 1.537(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.529(5) . ?
C24 C25 1.537(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.531(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.532(5) . ?
C26 H26A 0.9801 . ?
C26 H26B 0.9797 . ?
C26 H26C 0.9798 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.534(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C95 1.529(5) . ?
C96 C97 1.529(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C98 H98A 0.9798 . ?
C98 H98B 0.9802 . ?
C98 H98C 0.9802 . ?
C98 C97 1.534(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.528(5) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C103 1.527(5) . ?
C102 C101 1.535(5) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C104 1.537(5) . ?
C100 H10E 0.9902 . ?
C100 H10F 0.9900 . ?
C100 C101 1.531(5) . ?
C104 H10G 0.9799 . ?
C104 H10H 0.9798 . ?
C104 H10I 0.9803 . ?
C101 H10J 0.9900 . ?
C101 H10K 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C45 S4 C48 90.3(6) . . ?
C43 S3 C46 88.5(6) . . ?
C28 S1 C14 91.2(6) . . ?
C30 S2 C27 89.1(6) . . ?
C44 N4 C33 106.4(10) . . ?
C44 N4 C73 121.1(10) . . ?
C33 N4 C73 128.0(10) . . ?
C35 N5 C38 114.9(9) . . ?
C45 C46 S3 113.6(7) . . ?
C47 C46 S3 132.6(9) . . ?
C47 C46 C45 113.7(9) . . ?
C32 N3 C89 128.6(11) . . ?
C29 N3 C32 106.2(10) . . ?
C29 N3 C89 121.8(11) . . ?
C36 N6 C37 114.9(10) . . ?
C46 C45 S4 112.1(7) . . ?
C44 C45 S4 137.0(10) . . ?
C44 C45 C46 110.9(10) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(10) . . ?
N4 C44 C45 136.7(12) . . ?
N4 C44 C43 111.1(9) . . ?
C43 C44 C45 112.2(10) . . ?
C47 C48 S4 113.0(7) . . ?
C47 C48 C49 121.7(10) . . ?
C49 C48 S4 125.2(10) . . ?
O1 C7 C8 128.0(14) . . ?
O1 C7 C5 123.4(14) . . ?
C8 C7 C5 108.5(11) . . ?
C15 C14 S1 113.5(8) . . ?
C15 C14 C13 120.3(12) . . ?
C13 C14 S1 125.9(11) . . ?
C14 C15 C27 111.0(9) . . ?
C14 C15 C16 128.4(11) . . ?
C27 C15 C16 119.8(11) . . ?
C7 C8 C9 106.6(12) . . ?
C13 C8 C7 127.3(11) . . ?
C13 C8 C9 126.1(13) . . ?
N3 C32 C33 134.1(12) . . ?
N3 C32 C31 108.0(9) . . ?
C31 C32 C33 117.8(11) . . ?
C4 C5 C7 107.0(14) . . ?
C6 C5 C7 130.0(13) . . ?
C6 C5 C4 123.0(13) . . ?
C56 C57 C58 131.7(13) . . ?
C56 C57 C52 120.4(14) . . ?
C52 C57 C58 108.0(11) . . ?
C8 C9 C4 107.4(11) . . ?
C10 C9 C8 127.3(14) . . ?
C10 C9 C4 125.4(12) . . ?
C50 C58 C57 106.3(11) . . ?
C59 C58 C57 123.7(11) . . ?
C59 C58 C50 129.8(13) . . ?
N6 C37 C38 123.0(11) . . ?
N6 C37 C42 118.9(11) . . ?
C42 C37 C38 118.2(12) . . ?
C46 C47 C62 122.7(11) . . ?
C48 C47 C46 110.7(8) . . ?
C48 C47 C62 126.5(10) . . ?
C44 C43 S3 114.6(8) . . ?
C44 C43 C34 106.0(10) . . ?
C34 C43 S3 139.3(11) . . ?
C40 C41 I1 122.4(11) . . ?
C42 C41 I1 118.4(8) . . ?
C42 C41 C40 119.1(12) . . ?
N6 C36 C35 123.0(12) . . ?
N6 C36 C31 118.4(10) . . ?
C35 C36 C31 118.6(11) . . ?
C15 C27 S2 132.8(10) . . ?
C15 C27 C28 112.5(11) . . ?
C28 C27 S2 114.7(8) . . ?
N5 C35 C36 122.6(11) . . ?
N5 C35 C34 120.5(10) . . ?
C36 C35 C34 116.9(11) . . ?
C5 C4 C9 110.0(12) . . ?
C5 C4 C3 117.2(15) . . ?
C3 C4 C9 132.8(13) . . ?
N4 C33 C32 132.5(12) . . ?
N4 C33 C34 108.9(9) . . ?
C34 C33 C32 118.4(12) . . ?
N2 C12 C10 174(2) . . ?
C58 C50 C51 108.8(12) . . ?
C49 C50 C58 124.2(12) . . ?
C49 C50 C51 127.0(10) . . ?
N5 C38 C39 118.6(10) . . ?
N5 C38 C37 121.6(11) . . ?
C39 C38 C37 119.8(11) . . ?
C57 C56 H56 121.4 . . ?
C57 C56 C55 117.2(14) . . ?
C55 C56 H56 121.4 . . ?
C9 C10 C12 126.1(12) . . ?
C9 C10 C11 122.3(15) . . ?
C12 C10 C11 111.6(13) . . ?
C39 C40 I2 117.8(8) . . ?
C39 C40 C41 120.3(12) . . ?
C41 C40 I2 122.0(10) . . ?
C14 C13 H13 112.1 . . ?
C8 C13 C14 135.8(13) . . ?
C8 C13 H13 112.1 . . ?
C57 C52 C51 110.6(12) . . ?
C57 C52 C53 122.0(13) . . ?
C53 C52 C51 127.4(13) . . ?
C5 C6 H6 120.8 . . ?
C1 C6 C5 118.4(14) . . ?
C1 C6 H6 120.8 . . ?
C43 C34 C35 128.4(11) . . ?
C33 C34 C43 107.6(11) . . ?
C33 C34 C35 123.3(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.8(5) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C27 C28 S1 111.8(8) . . ?
C29 C28 S1 140.6(11) . . ?
C29 C28 C27 107.6(11) . . ?
F4 C55 C56 118.9(16) . . ?
F4 C55 C54 120.3(16) . . ?
C54 C55 C56 120.8(14) . . ?
F1 C1 C6 121.8(15) . . ?
F1 C1 C2 118.7(15) . . ?
C2 C1 C6 119.5(17) . . ?
N7 C61 C59 177.2(18) . . ?
C32 C31 C36 123.4(10) . . ?
C32 C31 C30 107.7(11) . . ?
C30 C31 C36 128.5(12) . . ?
C31 C30 S2 137.3(12) . . ?
C29 C30 S2 115.8(9) . . ?
C29 C30 C31 106.5(11) . . ?
N3 C29 C28 135.9(13) . . ?
C30 C29 N3 111.4(10) . . ?
C30 C29 C28 112.7(11) . . ?
N4 C73 H73A 82.7 . . ?
N4 C73 H73B 120.8 . . ?
N4 C73 C74 114.8(11) . . ?
H73A C73 H73B 107.4 . . ?
C74 C73 H73A 89.7 . . ?
C74 C73 H73B 123.2 . . ?
F3 C54 C53 118.5(16) . . ?
C55 C54 F3 117.7(14) . . ?
C55 C54 C53 123.8(16) . . ?
C58 C59 C61 124.7(11) . . ?
C58 C59 C60 124.2(15) . . ?
C60 C59 C61 111.1(13) . . ?
O2 C51 C50 128.3(12) . . ?
O2 C51 C52 125.5(13) . . ?
C50 C51 C52 106.2(11) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 C4 117.4(13) . . ?
C2 C3 H3 121.3 . . ?
F2 C2 C3 116.5(14) . . ?
C1 C2 F2 118.9(16) . . ?
C1 C2 C3 124.5(15) . . ?
C37 C42 H42 118.9 . . ?
C41 C42 C37 122.2(11) . . ?
C41 C42 H42 118.9 . . ?
N3 C89 H89A 107.6 . . ?
N3 C89 H89B 107.6 . . ?
N3 C89 C90 119.1(14) . . ?
H89A C89 H89B 107.0 . . ?
C90 C89 H89A 107.6 . . ?
C90 C89 H89B 107.6 . . ?
N8 C60 C59 176.8(19) . . ?
C48 C49 H49 113.1 . . ?
C50 C49 C48 133.8(12) . . ?
C50 C49 H49 113.1 . . ?
C47 C62 H62A 109.6 . . ?
C47 C62 H62B 109.6 . . ?
C47 C62 C63 110.3(5) . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
C62 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 C62 109.1(5) . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
C52 C53 H53 122.1 . . ?
C54 C53 C52 115.7(15) . . ?
C54 C53 H53 122.1 . . ?
N1 C11 C10 176(2) . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C16 C17 C18 109.4(5) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 C17 109.5(5) . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H84A C84 H84B 108.2 . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
C83 C84 C85 109.7(5) . . ?
C85 C84 H84A 109.7 . . ?
C85 C84 H84B 109.7 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 108.0 . . ?
C74 C83 C84 110.9(5) . . ?
C74 C83 H83A 109.5 . . ?
C74 C83 H83B 109.5 . . ?
H77A C77 H77B 108.3 . . ?
C76 C77 H77A 109.8 . . ?
C76 C77 H77B 109.8 . . ?
C78 C77 H77A 109.8 . . ?
C78 C77 H77B 109.8 . . ?
C78 C77 C76 109.2(5) . . ?
C77 C76 H76A 109.6 . . ?
C77 C76 H76B 109.6 . . ?
H76A C76 H76B 108.2 . . ?
C75 C76 C77 110.1(5) . . ?
C75 C76 H76A 109.6 . . ?
C75 C76 H76B 109.6 . . ?
C76 C75 H75A 109.6 . . ?
C76 C75 H75B 109.6 . . ?
C76 C75 C74 110.2(5) . . ?
H75A C75 H75B 108.1 . . ?
C74 C75 H75A 109.6 . . ?
C74 C75 H75B 109.6 . . ?
H79A C79 H79B 108.3 . . ?
C78 C79 H79A 110.0 . . ?
C78 C79 H79B 110.0 . . ?
C78 C79 C80 108.6(5) . . ?
C80 C79 H79A 110.0 . . ?
C80 C79 H79B 110.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 C65 110.8(5) . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C77 C78 C79 110.2(5) . . ?
C77 C78 H78A 109.6 . . ?
C77 C78 H78B 109.6 . . ?
C79 C78 H78A 109.6 . . ?
C79 C78 H78B 109.6 . . ?
H78A C78 H78B 108.1 . . ?
C73 C74 H74 108.4 . . ?
C83 C74 C73 108.7(8) . . ?
C83 C74 C75 117.1(10) . . ?
C83 C74 H74 108.4 . . ?
C75 C74 C73 105.4(12) . . ?
C75 C74 H74 108.4 . . ?
H91A C91 H91B 108.2 . . ?
C90 C91 H91A 109.7 . . ?
C90 C91 H91B 109.7 . . ?
C90 C91 C92 109.8(5) . . ?
C92 C91 H91A 109.7 . . ?
C92 C91 H91B 109.7 . . ?
C84 C85 H85A 109.7 . . ?
C84 C85 H85B 109.7 . . ?
H85A C85 H85B 108.2 . . ?
C86 C85 C84 109.7(5) . . ?
C86 C85 H85A 109.7 . . ?
C86 C85 H85B 109.7 . . ?
C64 C65 H65A 109.9 . . ?
C64 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 C64 108.9(5) . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
C85 C86 H86A 109.8 . . ?
C85 C86 H86B 109.8 . . ?
H86A C86 H86B 108.2 . . ?
C87 C86 C85 109.5(5) . . ?
C87 C86 H86A 109.8 . . ?
C87 C86 H86B 109.8 . . ?
C89 C90 C91 113.5(17) . . ?
C89 C90 H90 99.3 . . ?
C89 C90 C99 113.3(18) . . ?
C91 C90 H90 99.3 . . ?
C91 C90 C99 125.5(19) . . ?
C99 C90 H90 99.3 . . ?
H93A C93 H93B 108.2 . . ?
C92 C93 H93A 109.8 . . ?
C92 C93 H93B 109.8 . . ?
C94 C93 H93A 109.8 . . ?
C94 C93 H93B 109.8 . . ?
C94 C93 C92 109.5(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C67 C66 C65 110.8(5) . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C91 C92 C93 109.4(5) . . ?
C91 C92 H92A 95.5 . . ?
C91 C92 H92B 120.6 . . ?
C93 C92 H92A 92.9 . . ?
C93 C92 H92B 127.7 . . ?
H92A C92 H92B 96.8 . . ?
C66 C67 H67A 109.8 . . ?
C66 C67 H67B 109.8 . . ?
C66 C67 C68 109.3(5) . . ?
H67A C67 H67B 108.3 . . ?
C68 C67 H67A 109.8 . . ?
C68 C67 H67B 109.8 . . ?
C67 C68 H68A 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
C69 C68 C67 110.2(5) . . ?
C69 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C68 C69 H69A 109.8 . . ?
C68 C69 H69B 109.8 . . ?
C68 C69 C70 109.5(5) . . ?
H69A C69 H69B 108.2 . . ?
C70 C69 H69A 109.8 . . ?
C70 C69 H69B 109.8 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
C72 C71 H71A 109.8 . . ?
C72 C71 H71B 109.8 . . ?
H71A C71 H71B 108.3 . . ?
C70 C71 C72 109.3(5) . . ?
C70 C71 H71A 109.8 . . ?
C70 C71 H71B 109.8 . . ?
C69 C70 H70A 109.8 . . ?
C69 C70 H70B 109.8 . . ?
C71 C70 C69 109.3(5) . . ?
C71 C70 H70A 109.8 . . ?
C71 C70 H70B 109.8 . . ?
H70A C70 H70B 108.3 . . ?
C79 C80 H80A 109.6 . . ?
C79 C80 H80B 109.6 . . ?
H80A C80 H80B 108.1 . . ?
C81 C80 C79 110.2(5) . . ?
C81 C80 H80A 109.6 . . ?
C81 C80 H80B 109.6 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
C80 C81 C82 109.3(5) . . ?
C80 C81 H81A 109.8 . . ?
C80 C81 H81B 109.8 . . ?
C82 C81 H81A 109.8 . . ?
C82 C81 H81B 109.8 . . ?
H81A C81 H81B 108.3 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 99.0 . . ?
C88 C87 C86 110.1(5) . . ?
C88 C87 H87A 109.4 . . ?
C88 C87 H87B 122.4 . . ?
H87A C87 H87B 105.7 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
C18 C19 C20 109.9(5) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H21A C21 H21B 108.1 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C20 C21 C22 110.2(5) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C21 C20 C19 109.9(5) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
H24A C24 H24B 108.3 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
C23 C24 C25 108.8(5) . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C24 C23 C22 110.0(5) . . ?
H23A C23 H23B 108.2 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C23 C22 C21 108.4(5) . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 C24 109.1(5) . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C25 C26 H26A 113.3 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 H26C 105.9 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C93 C94 H94A 109.8 . . ?
C93 C94 H94B 109.8 . . ?
C93 C94 C95 109.4(5) . . ?
H94A C94 H94B 108.2 . . ?
C95 C94 H94A 109.8 . . ?
C95 C94 H94B 109.8 . . ?
H96A C96 H96B 108.2 . . ?
C95 C96 H96A 109.7 . . ?
C95 C96 H96B 109.7 . . ?
C95 C96 C97 109.9(5) . . ?
C97 C96 H96A 109.7 . . ?
C97 C96 H96B 109.7 . . ?
C94 C95 H95A 109.8 . . ?
C94 C95 H95B 109.8 . . ?
C96 C95 C94 109.4(5) . . ?
C96 C95 H95A 109.8 . . ?
C96 C95 H95B 109.8 . . ?
H95A C95 H95B 108.2 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.4 . . ?
C97 C98 H98A 117.2 . . ?
C97 C98 H98B 99.8 . . ?
C97 C98 H98C 110.8 . . ?
C96 C97 C98 109.5(5) . . ?
C96 C97 H97A 109.8 . . ?
C96 C97 H97B 109.8 . . ?
C98 C97 H97A 109.8 . . ?
C98 C97 H97B 109.8 . . ?
H97A C97 H97B 108.2 . . ?
C90 C99 H99A 109.8 . . ?
C90 C99 H99B 109.8 . . ?
H99A C99 H99B 108.3 . . ?
C100 C99 C90 109.3(5) . . ?
C100 C99 H99A 109.8 . . ?
C100 C99 H99B 109.8 . . ?
H10A C102 H10B 108.2 . . ?
C103 C102 H10A 109.7 . . ?
C103 C102 H10B 109.7 . . ?
C103 C102 C101 109.8(5) . . ?
C101 C102 H10A 109.7 . . ?
C101 C102 H10B 109.7 . . ?
C102 C103 H10C 109.8 . . ?
C102 C103 H10D 109.8 . . ?
C102 C103 C104 109.2(5) . . ?
H10C C103 H10D 108.3 . . ?
C104 C103 H10C 109.8 . . ?
C104 C103 H10D 109.8 . . ?
C99 C100 H10E 99.2 . . ?
C99 C100 H10F 120.7 . . ?
C99 C100 C101 110.4(5) . . ?
H10E C100 H10F 108.1 . . ?
C101 C100 H10E 94.5 . . ?
C101 C100 H10F 118.4 . . ?
C103 C104 H10G 114.2 . . ?
C103 C104 H10H 112.7 . . ?
C103 C104 H10I 101.2 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C102 C101 H10J 109.9 . . ?
C102 C101 H10K 109.9 . . ?
C100 C101 C102 108.9(5) . . ?
C100 C101 H10J 109.9 . . ?
C100 C101 H10K 109.9 . . ?
H10J C101 H10K 108.3 . . ?

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
I1 C41 C40 I2 1.4(16) . . . . ?
I1 C41 C40 C39 -178.7(10) . . . . ?
I1 C41 C42 C37 177.4(10) . . . . ?
S4 C45 C44 N4 1(3) . . . . ?
S4 C45 C44 C43 -177.6(11) . . . . ?
S4 C48 C47 C46 4.5(13) . . . . ?
S4 C48 C47 C62 -179.9(7) . . . . ?
S4 C48 C49 C50 1(2) . . . . ?
S3 C46 C45 S4 179.4(6) . . . . ?
S3 C46 C45 C44 -1.4(14) . . . . ?
S3 C46 C47 C48 178.7(10) . . . . ?
S3 C46 C47 C62 3.0(17) . . . . ?
S3 C43 C34 C35 13(3) . . . . ?
S3 C43 C34 C33 -176.8(13) . . . . ?
S1 C14 C15 C27 2.4(15) . . . . ?
S1 C14 C15 C16 171.6(7) . . . . ?
S1 C14 C13 C8 -5(3) . . . . ?
S1 C28 C29 N3 -1(3) . . . . ?
S1 C28 C29 C30 -177.6(15) . . . . ?
S2 C27 C28 S1 178.8(8) . . . . ?
S2 C27 C28 C29 -2.6(16) . . . . ?
S2 C30 C29 N3 178.3(11) . . . . ?
S2 C30 C29 C28 -4.6(19) . . . . ?
O1 C7 C8 C9 -176.0(14) . . . . ?
O1 C7 C8 C13 3(2) . . . . ?
O1 C7 C5 C4 178.6(13) . . . . ?
O1 C7 C5 C6 -3(2) . . . . ?
N4 C44 C43 S3 176.7(9) . . . . ?
N4 C44 C43 C34 -0.2(15) . . . . ?
N4 C33 C34 C43 2.0(16) . . . . ?
N4 C33 C34 C35 172.4(12) . . . . ?
N4 C73 C74 C83 -53.8(17) . . . . ?
N4 C73 C74 C75 179.9(10) . . . . ?
N5 C35 C34 C43 -7(2) . . . . ?
N5 C35 C34 C33 -175.6(13) . . . . ?
F1 C1 C2 F2 -3(2) . . . . ?
F1 C1 C2 C3 -178.5(15) . . . . ?
C46 S3 C43 C44 2.9(11) . . . . ?
C46 S3 C43 C34 178.3(16) . . . . ?
C46 C45 C44 N4 -177.8(14) . . . . ?
C46 C45 C44 C43 3.6(16) . . . . ?
C46 C47 C62 C63 -99.9(14) . . . . ?
F4 C55 C54 F3 1(2) . . . . ?
F4 C55 C54 C53 -179.7(15) . . . . ?
N3 C32 C33 N4 6(3) . . . . ?
N3 C32 C33 C34 -168.4(16) . . . . ?
N3 C32 C31 C36 172.2(13) . . . . ?
N3 C32 C31 C30 -0.5(17) . . . . ?
N3 C89 C90 C91 168.3(11) . . . . ?
N3 C89 C90 C99 17.1(19) . . . . ?
N6 C37 C38 N5 2(2) . . . . ?
N6 C37 C38 C39 -179.6(12) . . . . ?
N6 C37 C42 C41 -176.8(13) . . . . ?
N6 C36 C35 N5 3(2) . . . . ?
N6 C36 C35 C34 -176.1(13) . . . . ?
N6 C36 C31 C32 -179.9(13) . . . . ?
N6 C36 C31 C30 -9(2) . . . . ?
C45 S4 C48 C47 -3.1(9) . . . . ?
C45 S4 C48 C49 177.6(11) . . . . ?
C45 C46 C47 C48 -3.9(15) . . . . ?
C45 C46 C47 C62 -179.6(9) . . . . ?
C45 C44 C43 S3 -4.3(15) . . . . ?
C45 C44 C43 C34 178.8(11) . . . . ?
F3 C54 C53 C52 179.6(14) . . . . ?
C44 N4 C33 C32 -176.8(15) . . . . ?
C44 N4 C33 C34 -2.1(15) . . . . ?
C44 N4 C73 C74 -60.1(17) . . . . ?
C44 C43 C34 C35 -170.9(13) . . . . ?
C44 C43 C34 C33 -1.1(15) . . . . ?
C48 S4 C45 C46 0.9(10) . . . . ?
C48 S4 C45 C44 -177.9(14) . . . . ?
C48 C47 C62 C63 85.0(17) . . . . ?
C7 C8 C9 C4 -7.0(14) . . . . ?
C7 C8 C9 C10 173.4(14) . . . . ?
C7 C8 C13 C14 1(3) . . . . ?
C7 C5 C4 C9 -0.4(15) . . . . ?
C7 C5 C4 C3 -179.5(12) . . . . ?
C7 C5 C6 C1 178.9(14) . . . . ?
C14 S1 C28 C27 2.1(11) . . . . ?
C14 S1 C28 C29 -175.9(18) . . . . ?
C14 C15 C27 S2 179.3(12) . . . . ?
C14 C15 C27 C28 -0.8(17) . . . . ?
C14 C15 C16 C17 102.2(15) . . . . ?
C15 C14 C13 C8 -179.1(16) . . . . ?
C15 C27 C28 S1 -1.2(16) . . . . ?
C15 C27 C28 C29 177.5(12) . . . . ?
C15 C16 C17 C18 173.1(13) . . . . ?
C8 C7 C5 C4 -4.1(15) . . . . ?
C8 C7 C5 C6 174.4(14) . . . . ?
C8 C9 C4 C5 4.6(15) . . . . ?
C8 C9 C4 C3 -176.5(14) . . . . ?
C8 C9 C10 C12 -2(3) . . . . ?
C8 C9 C10 C11 177.5(15) . . . . ?
C32 N3 C29 C28 178.7(17) . . . . ?
C32 N3 C29 C30 -5.1(18) . . . . ?
C32 N3 C89 C90 73(2) . . . . ?
C32 C33 C34 C43 177.6(13) . . . . ?
C32 C33 C34 C35 -12(2) . . . . ?
C32 C31 C30 S2 -174.0(15) . . . . ?
C32 C31 C30 C29 -2.6(17) . . . . ?
C5 C7 C8 C9 6.8(14) . . . . ?
C5 C7 C8 C13 -173.8(14) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C5 C6 C1 F1 -178.9(14) . . . . ?
C5 C6 C1 C2 1(2) . . . . ?
C57 C58 C50 C51 3.8(14) . . . . ?
C57 C58 C50 C49 -177.2(12) . . . . ?
C57 C58 C59 C61 -176.9(14) . . . . ?
C57 C58 C59 C60 3(2) . . . . ?
C57 C56 C55 F4 -179.7(12) . . . . ?
C57 C56 C55 C54 -1(2) . . . . ?
C57 C52 C51 O2 -178.8(13) . . . . ?
C57 C52 C51 C50 0.2(15) . . . . ?
C57 C52 C53 C54 -2(2) . . . . ?
C9 C8 C13 C14 -179.5(15) . . . . ?
C9 C4 C3 C2 -178.2(14) . . . . ?
C58 C57 C56 C55 178.3(14) . . . . ?
C58 C57 C52 C51 2.1(15) . . . . ?
C58 C57 C52 C53 -177.0(13) . . . . ?
C58 C50 C51 O2 176.4(13) . . . . ?
C58 C50 C51 C52 -2.6(14) . . . . ?
C58 C50 C49 C48 -175.0(13) . . . . ?
C37 N6 C36 C35 1(2) . . . . ?
C37 N6 C36 C31 -177.6(13) . . . . ?
C47 C46 C45 S4 1.5(14) . . . . ?
C47 C46 C45 C44 -179.4(10) . . . . ?
C47 C48 C49 C50 -178.6(13) . . . . ?
C47 C62 C63 C64 -171.4(14) . . . . ?
C43 S3 C46 C45 -0.8(10) . . . . ?
C43 S3 C46 C47 176.7(13) . . . . ?
C36 N6 C37 C38 -2.9(19) . . . . ?
C36 N6 C37 C42 176.7(13) . . . . ?
C36 C35 C34 C43 171.4(14) . . . . ?
C36 C35 C34 C33 3(2) . . . . ?
C36 C31 C30 S2 14(3) . . . . ?
C36 C31 C30 C29 -174.8(15) . . . . ?
C27 S2 C30 C31 173.4(18) . . . . ?
C27 S2 C30 C29 2.5(14) . . . . ?
C27 C15 C16 C17 -89.4(15) . . . . ?
C27 C28 C29 N3 -179.5(17) . . . . ?
C27 C28 C29 C30 4.3(18) . . . . ?
C35 N5 C38 C39 -177.2(12) . . . . ?
C35 N5 C38 C37 1.5(17) . . . . ?
C35 C36 C31 C32 2(2) . . . . ?
C35 C36 C31 C30 172.7(14) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C4 C9 C10 C12 178.3(15) . . . . ?
C4 C9 C10 C11 -2(2) . . . . ?
C4 C3 C2 F2 -178.1(12) . . . . ?
C4 C3 C2 C1 -2(2) . . . . ?
C33 N4 C44 C45 -177.2(15) . . . . ?
C33 N4 C44 C43 1.4(15) . . . . ?
C33 N4 C73 C74 92.7(16) . . . . ?
C33 C32 C31 C36 -11(2) . . . . ?
C33 C32 C31 C30 176.8(13) . . . . ?
C50 C58 C59 C61 -2(2) . . . . ?
C50 C58 C59 C60 178.0(13) . . . . ?
C38 N5 C35 C36 -3.5(19) . . . . ?
C38 N5 C35 C34 175.1(11) . . . . ?
C38 C39 C40 I2 179.5(10) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C38 C37 C42 C41 3(2) . . . . ?
C56 C57 C58 C50 176.7(13) . . . . ?
C56 C57 C58 C59 -7(2) . . . . ?
C56 C57 C52 C51 -178.2(12) . . . . ?
C56 C57 C52 C53 3(2) . . . . ?
C56 C55 C54 F3 -178.2(14) . . . . ?
C56 C55 C54 C53 1(3) . . . . ?
C10 C9 C4 C5 -175.7(13) . . . . ?
C10 C9 C4 C3 3(2) . . . . ?
C40 C39 C38 N5 176.6(11) . . . . ?
C40 C39 C38 C37 -2.0(19) . . . . ?
C40 C41 C42 C37 -5(2) . . . . ?
C13 C14 C15 C27 176.8(12) . . . . ?
C13 C14 C15 C16 -13.9(19) . . . . ?
C13 C8 C9 C4 173.6(14) . . . . ?
C13 C8 C9 C10 -6(2) . . . . ?
C52 C57 C58 C50 -3.7(14) . . . . ?
C52 C57 C58 C59 172.2(13) . . . . ?
C52 C57 C56 C55 -1(2) . . . . ?
C6 C5 C4 C9 -179.0(13) . . . . ?
C6 C5 C4 C3 2(2) . . . . ?
C6 C1 C2 F2 177.2(14) . . . . ?
C6 C1 C2 C3 1(3) . . . . ?
C16 C15 C27 S2 9.0(19) . . . . ?
C16 C15 C27 C28 -171.0(10) . . . . ?
C16 C17 C18 C19 172.0(14) . . . . ?
C28 S1 C14 C15 -2.7(11) . . . . ?
C28 S1 C14 C13 -176.7(13) . . . . ?
C55 C54 C53 C52 0(3) . . . . ?
C31 C32 C33 N4 -170.5(14) . . . . ?
C31 C32 C33 C34 15(2) . . . . ?
C31 C36 C35 N5 -179.1(13) . . . . ?
C31 C36 C35 C34 2(2) . . . . ?
C31 C30 C29 N3 4.8(18) . . . . ?
C31 C30 C29 C28 -178.1(13) . . . . ?
C30 S2 C27 C15 -179.8(15) . . . . ?
C30 S2 C27 C28 0.2(12) . . . . ?
C29 N3 C32 C33 -173.4(16) . . . . ?
C29 N3 C32 C31 3.3(16) . . . . ?
C29 N3 C89 C90 -83.9(18) . . . . ?
C73 N4 C44 C45 -19(2) . . . . ?
C73 N4 C44 C43 159.3(13) . . . . ?
C73 N4 C33 C32 27(2) . . . . ?
C73 N4 C33 C34 -158.0(13) . . . . ?
C59 C58 C50 C51 -171.7(14) . . . . ?
C59 C58 C50 C49 7(2) . . . . ?
C51 C50 C49 C48 4(2) . . . . ?
C51 C52 C53 C54 179.0(14) . . . . ?
C42 C37 C38 N5 -177.7(12) . . . . ?
C42 C37 C38 C39 0.9(19) . . . . ?
C42 C41 C40 I2 -175.9(11) . . . . ?
C42 C41 C40 C39 4(2) . . . . ?
C89 N3 C32 C33 27(3) . . . . ?
C89 N3 C32 C31 -156.0(15) . . . . ?
C89 N3 C29 C28 -20(3) . . . . ?
C89 N3 C29 C30 155.9(14) . . . . ?
C89 C90 C99 C100 112.9(16) . . . . ?
C49 C48 C47 C46 -176.3(11) . . . . ?
C49 C48 C47 C62 -0.7(17) . . . . ?
C49 C50 C51 O2 -3(2) . . . . ?
C49 C50 C51 C52 178.5(12) . . . . ?
C62 C63 C64 C65 -175.0(17) . . . . ?
C63 C64 C65 C66 -178.5(18) . . . . ?
C53 C52 C51 O2 0(2) . . . . ?
C53 C52 C51 C50 179.3(14) . . . . ?
C17 C18 C19 C20 -170.0(12) . . . . ?
C18 C19 C20 C21 -92.6(16) . . . . ?
C84 C83 C74 C73 179.5(15) . . . . ?
C84 C83 C74 C75 -61(2) . . . . ?
C84 C85 C86 C87 -161.6(17) . . . . ?
C83 C84 C85 C86 179.6(18) . . . . ?
C77 C76 C75 C74 -169.5(17) . . . . ?
C76 C77 C78 C79 -178.6(19) . . . . ?
C76 C75 C74 C73 -71.5(18) . . . . ?
C76 C75 C74 C83 167.5(14) . . . . ?
C79 C80 C81 C82 -167(2) . . . . ?
C64 C65 C66 C67 -178(2) . . . . ?
C78 C77 C76 C75 -176.6(18) . . . . ?
C78 C79 C80 C81 150(2) . . . . ?
C91 C90 C99 C100 -34(2) . . . . ?
C85 C84 C83 C74 -176.5(16) . . . . ?
C85 C86 C87 C88 -59.6(19) . . . . ?
C65 C66 C67 C68 179.5(19) . . . . ?
C90 C91 C92 C93 -177(2) . . . . ?
C90 C99 C100 C101 -126(3) . . . . ?
C93 C94 C95 C96 137(3) . . . . ?
C66 C67 C68 C69 156(2) . . . . ?
C92 C91 C90 C89 -67(3) . . . . ?
C92 C91 C90 C99 80(3) . . . . ?
C92 C93 C94 C95 -172(3) . . . . ?
C67 C68 C69 C70 -135(2) . . . . ?
C68 C69 C70 C71 -130(2) . . . . ?
C72 C71 C70 C69 -145(2) . . . . ?
C80 C79 C78 C77 166.8(17) . . . . ?
C20 C21 C22 C23 168(2) . . . . ?
C24 C23 C22 C21 -174(2) . . . . ?
C23 C24 C25 C26 177(3) . . . . ?
C22 C21 C20 C19 -168.0(16) . . . . ?
C25 C24 C23 C22 -179(3) . . . . ?
C94 C93 C92 C91 -175(3) . . . . ?
C95 C96 C97 C98 -162(3) . . . . ?
C97 C96 C95 C94 98(3) . . . . ?
C99 C100 C101 C102 146(2) . . . . ?
C103 C102 C101 C100 156(3) . . . . ?
C101 C102 C103 C104 176(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 690.9 171.6 ?
2 0.000 0.000 0.500 106.6 41.3 ?
3 0.385 0.169 0.286 22.1 1.4 ?
4 0.615 0.831 0.714 22.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT220_a                   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.1 Ratio
RESPONSE: This Level B alert results from the presence of highly flexible carbon 
chains. This gives rise to larger values of Ueq for the carbon atoms.  
;
_vrf_PLAT342_a                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02168 Ang.
RESPONSE: The crystal does not diffract well at high angles, the overall 
moderate quality of data lead to this B level alert.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_220529li_lidz220627_tj_0m
_database_code_depnum_ccdc_archive 'CCDC 2269036'
loop_
_audit_author_name
_audit_author_address
'Huazhe Liang'
;Nankai University
China
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_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         'C201 H224 F8 I4 N16 O4 S8'
_chemical_formula_sum            'C201 H224 F8 I4 N16 O4 S8'
_chemical_formula_weight         3844.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5963(5)
_cell_length_b                   17.4144(6)
_cell_length_c                   19.1423(7)
_cell_angle_alpha                96.387(2)
_cell_angle_beta                 103.422(2)
_cell_angle_gamma                101.436(2)
_cell_volume                     4888.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      78.45
_cell_measurement_theta_min      3.26
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    6.315
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1986
_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  0.0535
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76600
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.713
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15728
_reflns_number_total             20304
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.583
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1161
_refine_ls_number_reflns         20304
_refine_ls_number_restraints     1142
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.345
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1941P)²+0.9918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2624
_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
 C63-C62 = C64-C63 = C64-C02B = C66-C02B = C67-C66 = C68-C67 = C68-C69 = C70-C69
 1.52 with sigma of 0.005
 C78-C02H = C85-C02H = C86-C85 = C87-C86 = C88-C87 = C89-C88
 1.52 with sigma of 0.005
 C11-C12 = C10-C11 = C9-C10 = C8-C9 = C8-C7 = C6-C7 = C5-C6 = C4-C5 = C4-C3 =
 C2-C3 = C2-C1
 1.52 with sigma of 0.005
 H81A-H85A_$1
 2.1 with sigma of 0.01
 C78-C79 = C80-C79 = C81-C80 = C82-C81 = C82-C83 = C83-C84
 1.52 with sigma of 0.005
 C84-C83
 1.5 with sigma of 0.01
 C90-C89 = C90-C91
 1.52 with sigma of 0.002
 C62-C71 = C72-C71 = C73-C72 = C74-C73 = C75-C74 = C75-C76
 1.52 with sigma of 0.005
 C93A-C92 = C93-C92 = C94-C93 = C94A-C93A = C95A-C94A
 1.5 with sigma of 0.01
 C94-C95
 1.5 with sigma of 0.01
 C92-C34 = C92-C93 = C92-C93A = C92-H92A = C92-H92B = C92-H92C = C92-H92D
 1.5 with sigma of 0.01
 C78-C65
 1.5 with sigma of 0.01
 C62-C61
 1.5 with sigma of 0.01
 C85-C87
 2.5 with sigma of 0.005
 C78-C85
 2.5 with sigma of 0.005
 C3-C1
 2.5 with sigma of 0.005
 C85-C78
 2.5 with sigma of 0.01
 C82-C84
 2.5 with sigma of 0.01
 C74-C76
 2.5 with sigma of 0.005
 C89-C91
 2.5 with sigma of 0.01
 C63-C02B
 2.5 with sigma of 0.005
 C67-C69
 2.5 with sigma of 0.005
 C02B-C67
 2.5 with sigma of 0.005
 C72-C62
 2.5 with sigma of 0.005
 C62-C64
 2.5 with sigma of 0.005
 C71-C73
 2.5 with sigma of 0.005
 C64-C66
 2.5 with sigma of 0.005
 C72-C74
 2.5 with sigma of 0.005
 C66-C68
 2.5 with sigma of 0.005
 C73-C75
 2.5 with sigma of 0.005
 C68-C70
 2.5 with sigma of 0.005
 C5-C3
 2.5 with sigma of 0.005
 C7-C5
 2.5 with sigma of 0.005
 C8-C6
 2.5 with sigma of 0.005
 C12-C10
 2.5 with sigma of 0.005
 C6-C4
 2.5 with sigma of 0.005
 C11-C9
 2.5 with sigma of 0.005
 C4-C2
 2.5 with sigma of 0.005
 C10-C8
 2.5 with sigma of 0.005
 C9-C7
 2.5 with sigma of 0.005
 C88-C90
 2.5 with sigma of 0.005
 N3-C78
 2.5 with sigma of 0.01
 C78-C80
 2.5 with sigma of 0.01
 C80-C82
 2.5 with sigma of 0.01
 C90-C88
 2.5 with sigma of 0.01
 C87-C89
 2.5 with sigma of 0.01
 C86-C88
 2.5 with sigma of 0.01
 C81-C83
 2.5 with sigma of 0.01
 C02H-C86
 2.5 with sigma of 0.01
 C02H-C79
 2.5 with sigma of 0.01
 C79-C81
 2.5 with sigma of 0.01
 C96-C95A \\sim C96A-C95 \\sim C97A-C96 \\sim C95A-C94A \\sim C95-C94 \\sim
C94A-C93A \\sim C94-C93 ~
 C97-C96A \\sim C98A-C97 \\sim C98-C97A \\sim C99A-C98 \\sim C99-C98A
 with sigma of 0.02
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
C65 \\sim C78: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C31) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(I2A)=1-FVAR(1)
 Sof(I2)=FVAR(1)
 Sof(C93A)=Sof(H93C)=Sof(H93D)=Sof(C95)=Sof(H95C)=Sof(H95D)=Sof(C96A)=
 Sof(H96C)=Sof(H96D)=Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(C98A)=Sof(H98C)=
 Sof(H98D)=Sof(H92C)=Sof(H92D)=Sof(C94A)=Sof(H94C)=Sof(H94D)=1-FVAR(2)
 Sof(C99A)=Sof(H99C)=Sof(H99D)=0.5*(1-FVAR(3))
 Sof(C99)=Sof(H99A)=Sof(H99B)=0.5*FVAR(3)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C95A)=Sof(H95A)=
 Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=
 Sof(H98A)=Sof(H98B)=Sof(H92A)=Sof(H92B)=FVAR(2)
 Fixed X: C85(0.496649)
5.a Riding coordinates:
 C1(H1A,H1B,H1C), C76(H76A,H76B,H76C), C79(H79A,H79B), C81(H81A,H81B),
 C84(H84A,H84B,H84C), C85(H85A,H85B), C86(H86A,H86B), C91(H91A,H91B,H91C),
 C98(H98A,H98B), C99(H99A,H99B), C98A(H98C,H98D), C99A(H99C,H99D), C65(H65A,
 H65B), C61(H61A,H61B)
5.b Ternary CH refined with riding coordinates:
 C62(H62), C78(H78)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C02B(H02A,H02B), C02H(H02C,H02D), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C63(H63A,H63B), C64(H64A,H64B), C66(H66A,H66B),
 C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B), C72(H72A,H72B),
  C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C80(H80A,H80B), C82(H82A,
 H82B), C83(H83A,H83B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B),
 C90(H90A,H90B), C93(H93A,H93B), C94(H94A,H94B), C95A(H95A,H95B), C96(H96A,
 H96B), C97(H97A,H97B), C93A(H93C,H93D), C95(H95C,H95D), C96A(H96C,H96D),
 C97A(H97C,H97D), C92(H92A,H92B), C92(H92C,H92D), C94A(H94C,H94D)
5.d Aromatic/amide H refined with riding coordinates:
 C016(H016), C26(H26), C29(H29), C36(H36), C42(H42), C45(H45), C51(H51),
 C54(H54)
5.e Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C)
;
_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
I1 I 0.06246(2) 0.59845(2) 0.62109(2) 0.07180(14) Uani 1 1 d . . . . .
S1 S 0.15303(7) 0.18061(6) 0.12424(5) 0.0571(2) Uani 1 1 d . U . . .
S2 S 0.08351(6) 0.29985(6) 0.29912(5) 0.0554(2) Uani 1 1 d . U . . .
S3 S 0.75456(7) 0.31132(7) 0.51653(6) 0.0591(2) Uani 1 1 d . U . . .
S4 S 0.60173(7) 0.44973(6) 0.60710(6) 0.0585(2) Uani 1 1 d . U . . .
F1 F -0.0540(4) -0.0985(2) -0.32003(18) 0.1142(15) Uani 1 1 d . U . . .
F2 F 0.1234(4) -0.0704(3) -0.2580(2) 0.1241(16) Uani 1 1 d . U . . .
F3 F 1.1930(3) 0.1678(3) 0.4484(2) 0.0978(10) Uani 1 1 d . U . . .
F4 F 1.3176(2) 0.2501(3) 0.5651(2) 0.0954(10) Uani 1 1 d . U . . .
O1 O 0.8971(3) 0.2514(3) 0.4956(2) 0.0826(10) Uani 1 1 d . U . . .
O2 O 0.1477(3) 0.1020(3) -0.0041(2) 0.0831(10) Uani 1 1 d . U . . .
N1 N 0.3875(2) 0.4679(2) 0.56031(19) 0.0565(7) Uani 1 1 d . U . . .
N2 N 0.2110(2) 0.4125(2) 0.46352(18) 0.0523(7) Uani 1 1 d . U . . .
N3 N 0.5121(2) 0.3011(2) 0.42698(19) 0.0550(7) Uani 1 1 d D U . . .
N4 N 0.3205(2) 0.2672(2) 0.29817(19) 0.0560(7) Uani 1 1 d . U . . .
N5 N 1.0487(4) 0.4790(4) 0.7959(3) 0.1009(17) Uani 1 1 d . U . . .
N6 N -0.2994(4) -0.0480(4) -0.2146(3) 0.1061(19) Uani 1 1 d . U . . .
N7 N 1.2947(4) 0.4354(5) 0.7686(4) 0.115(2) Uani 1 1 d . U . . .
N8 N -0.2543(4) 0.0707(6) -0.0012(5) 0.150(3) Uani 1 1 d . U . . .
C1 C 0.7763(14) 0.8344(12) 1.2365(8) 0.281(9) Uani 1 1 d D U . . .
H1A H 0.763253 0.887028 1.234440 0.421 Uiso 1 1 d R U . . .
H1B H 0.841363 0.840248 1.256970 0.421 Uiso 1 1 d R U . . .
H1C H 0.742653 0.806888 1.267410 0.421 Uiso 1 1 d R U . . .
C2 C 0.7482(10) 0.7879(12) 1.1599(8) 0.250(6) Uani 1 1 d D U . . .
H2A H 0.731767 0.823423 1.124600 0.300 Uiso 1 1 calc R U . . .
H2B H 0.694158 0.744636 1.154516 0.300 Uiso 1 1 calc R U . . .
C02B C 0.4439(7) 0.1917(5) 0.0353(6) 0.141(3) Uani 1 1 d D U . . .
H02A H 0.447482 0.234513 0.005367 0.170 Uiso 1 1 calc R U . . .
H02B H 0.506454 0.191396 0.061658 0.170 Uiso 1 1 calc R U . . .
C02H C 0.4575(6) 0.1552(6) 0.4896(4) 0.142(3) Uani 1 1 d D U . . .
H02C H 0.398111 0.120211 0.462638 0.170 Uiso 1 1 calc R U . . .
H02D H 0.447773 0.208322 0.504727 0.170 Uiso 1 1 calc R U . . .
C3 C 0.8242(10) 0.7526(11) 1.1429(6) 0.232(5) Uani 1 1 d D U . . .
H3A H 0.841874 0.718106 1.178839 0.278 Uiso 1 1 calc R U . . .
H3B H 0.877812 0.795887 1.146783 0.278 Uiso 1 1 calc R U . . .
C4 C 0.7941(9) 0.7042(10) 1.0664(6) 0.212(5) Uani 1 1 d D U . . .
H4A H 0.739236 0.662222 1.062082 0.255 Uiso 1 1 calc R U . . .
H4B H 0.778444 0.739233 1.030430 0.255 Uiso 1 1 calc R U . . .
C5 C 0.8684(8) 0.6664(7) 1.0499(6) 0.180(4) Uani 1 1 d D U . . .
H5A H 0.888832 0.636207 1.088920 0.216 Uiso 1 1 calc R U . . .
H5B H 0.920890 0.708532 1.048862 0.216 Uiso 1 1 calc R U . . .
C6 C 0.8347(7) 0.6108(6) 0.9768(4) 0.141(3) Uani 1 1 d D U . . .
H6A H 0.772980 0.578995 0.972193 0.169 Uiso 1 1 calc R U . . .
H6B H 0.831432 0.642542 0.936812 0.169 Uiso 1 1 calc R U . . .
C7 C 0.8975(6) 0.5556(5) 0.9700(3) 0.131(3) Uani 1 1 d D U . . .
H7A H 0.956179 0.586798 0.966252 0.157 Uiso 1 1 calc R U . . .
H7B H 0.909185 0.530961 1.014417 0.157 Uiso 1 1 calc R U . . .
C8 C 0.8577(6) 0.4909(4) 0.9040(2) 0.110(2) Uani 1 1 d D U . . .
H8A H 0.894261 0.450332 0.907270 0.133 Uiso 1 1 calc R U . . .
H8B H 0.795401 0.464673 0.904388 0.133 Uiso 1 1 calc R U . . .
C9 C 0.8548(4) 0.5217(3) 0.83300(19) 0.0839(14) Uani 1 1 d D U . . .
H9A H 0.916235 0.551545 0.834036 0.101 Uiso 1 1 calc R U . . .
H9B H 0.814160 0.558989 0.827741 0.101 Uiso 1 1 calc R U . . .
C10 C 0.8216(3) 0.4553(3) 0.76778(17) 0.0696(11) Uani 1 1 d D U . . .
H10A H 0.860928 0.417078 0.773835 0.084 Uiso 1 1 calc R U . . .
H10B H 0.759273 0.426682 0.765742 0.084 Uiso 1 1 calc R U . . .
C11 C 0.8217(3) 0.4861(2) 0.69705(18) 0.0620(10) Uani 1 1 d D U . . .
H11A H 0.787380 0.528245 0.693664 0.074 Uiso 1 1 calc R U . . .
H11B H 0.884952 0.510466 0.697652 0.074 Uiso 1 1 calc R U . . .
C12 C 0.7811(3) 0.4229(2) 0.63028(18) 0.0562(9) Uani 1 1 d D U . . .
C13 C 0.8264(3) 0.3749(3) 0.5958(2) 0.0566(9) Uani 1 1 d . U . . .
C14 C 0.6653(3) 0.3495(3) 0.5287(2) 0.0569(9) Uani 1 1 d . U . . .
C15 C 0.6897(3) 0.4072(3) 0.5914(2) 0.0573(9) Uani 1 1 d . U . . .
C16 C 0.5731(3) 0.3425(3) 0.4916(2) 0.0551(8) Uani 1 1 d . U . . .
C016 C 0.9202(3) 0.3798(3) 0.6247(2) 0.0576(9) Uani 1 1 d . U . . .
H016 H 0.945246 0.417672 0.668062 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5321(3) 0.3921(3) 0.5276(2) 0.0544(8) Uani 1 1 d . U . . .
C18 C 0.4418(3) 0.3816(2) 0.4854(2) 0.0533(8) Uani 1 1 d . U . . .
C19 C 0.4320(3) 0.3258(2) 0.4229(2) 0.0529(8) Uani 1 1 d . U . . .
C20 C 0.3471(3) 0.3079(2) 0.3684(2) 0.0528(8) Uani 1 1 d . U . . .
C21 C 0.2729(3) 0.3335(2) 0.3864(2) 0.0517(8) Uani 1 1 d . U . . .
C22 C 0.2812(3) 0.3870(2) 0.4518(2) 0.0522(8) Uani 1 1 d . U . . .
C23 C 0.3704(3) 0.4146(2) 0.5008(2) 0.0531(8) Uani 1 1 d . U . . .
C24 C 0.2270(3) 0.4681(2) 0.5243(2) 0.0532(8) Uani 1 1 d . U . . .
C25 C 0.3164(3) 0.4961(3) 0.5716(2) 0.0569(9) Uani 1 1 d . U . . .
C26 C 0.3311(3) 0.5565(3) 0.6320(3) 0.0675(11) Uani 1 1 d . U . . .
H26 H 0.390154 0.575660 0.663867 0.081 Uiso 1 1 calc R U . . .
C27 C 0.2615(3) 0.5872(3) 0.6449(3) 0.0684(11) Uani 1 1 d . U . . .
C28 C 0.1720(3) 0.5570(3) 0.6000(2) 0.0580(9) Uani 1 1 d . U . . .
C29 C 0.1562(3) 0.4988(2) 0.5406(2) 0.0560(8) Uani 1 1 d . U . . .
H29 H 0.096353 0.479102 0.510266 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1986(3) 0.3030(2) 0.3258(2) 0.0521(8) Uani 1 1 d . U . . .
C31 C 0.2290(3) 0.2642(2) 0.2723(2) 0.0536(8) Uani 1 1 d . U . . .
C32 C 0.1605(3) 0.2328(2) 0.2078(2) 0.0533(8) Uani 1 1 d . U . . .
C33 C 0.0775(3) 0.2463(2) 0.2139(2) 0.0547(8) Uani 1 1 d . U . . .
C34 C 0.0053(3) 0.2134(2) 0.1525(2) 0.0573(9) Uani 1 1 d D U . . .
C35 C 0.0356(3) 0.1743(3) 0.0976(2) 0.0571(9) Uani 1 1 d . U . . .
C36 C -0.0243(3) 0.1329(3) 0.0309(2) 0.0621(10) Uani 1 1 d . U . . .
H36 H -0.085199 0.136670 0.026819 0.075 Uiso 1 1 calc R U . . .
C37 C -0.0142(3) 0.0887(3) -0.0291(2) 0.0644(10) Uani 1 1 d . U . . .
C38 C 0.0713(4) 0.0784(3) -0.0435(3) 0.0703(11) Uani 1 1 d . U . . .
C39 C 0.0484(4) 0.0304(3) -0.1171(3) 0.0713(11) Uani 1 1 d . U . . .
C40 C -0.0431(4) 0.0138(3) -0.1469(3) 0.0719(12) Uani 1 1 d . U . . .
C41 C -0.0864(4) 0.0456(3) -0.0924(3) 0.0716(12) Uani 1 1 d . U . . .
C42 C -0.0800(5) -0.0299(3) -0.2178(3) 0.0844(15) Uani 1 1 d . U . . .
H42 H -0.143119 -0.040846 -0.240605 0.101 Uiso 1 1 calc R U . . .
C43 C -0.0210(6) -0.0557(3) -0.2522(3) 0.0901(16) Uani 1 1 d . U . . .
C44 C 0.0719(6) -0.0410(4) -0.2206(3) 0.0920(16) Uani 1 1 d . U . . .
C45 C 0.1082(5) 0.0041(4) -0.1523(3) 0.0842(14) Uani 1 1 d . U . . .
H45 H 0.171517 0.016676 -0.130211 0.101 Uiso 1 1 calc R U . . .
C46 C -0.1792(4) 0.0319(3) -0.0993(3) 0.0803(14) Uani 1 1 d . U . . .
C47 C -0.2196(4) 0.0540(5) -0.0448(4) 0.103(2) Uani 1 1 d . U . . .
C48 C -0.2450(4) -0.0132(4) -0.1651(3) 0.0884(16) Uani 1 1 d . U . . .
C49 C 1.1667(4) 0.2148(4) 0.4970(3) 0.0756(12) Uani 1 1 d . U . . .
C50 C 1.2323(4) 0.2577(4) 0.5583(3) 0.0747(12) Uani 1 1 d . U . . .
C51 C 1.2125(3) 0.3063(3) 0.6098(3) 0.0708(11) Uani 1 1 d . U . . .
H51 H 1.258388 0.335171 0.651365 0.085 Uiso 1 1 calc R U . . .
C52 C 1.1232(3) 0.3128(3) 0.5999(3) 0.0631(10) Uani 1 1 d . U . . .
C53 C 1.0578(3) 0.2684(3) 0.5376(3) 0.0653(10) Uani 1 1 d . U . . .
C54 C 1.0781(4) 0.2189(4) 0.4858(3) 0.0765(12) Uani 1 1 d . U . . .
H54 H 1.032746 0.189030 0.444361 0.092 Uiso 1 1 calc R U . . .
C55 C 1.0791(3) 0.3592(3) 0.6441(3) 0.0612(9) Uani 1 1 d . U . . .
C56 C 0.9837(3) 0.3434(3) 0.6054(3) 0.0609(9) Uani 1 1 d . U . . .
C57 C 0.9681(3) 0.2829(3) 0.5397(3) 0.0668(10) Uani 1 1 d . U . . .
C58 C 1.1227(3) 0.4068(4) 0.7096(3) 0.0699(11) Uani 1 1 d . U . . .
C59 C 1.2184(4) 0.4212(4) 0.7418(3) 0.0842(15) Uani 1 1 d . U . . .
C60 C 1.0803(3) 0.4484(4) 0.7568(3) 0.0793(14) Uani 1 1 d . U . . .
C62 C 0.3786(4) 0.3119(3) 0.1896(3) 0.0867(14) Uani 1 1 d D U . . .
H62 H 0.314927 0.307774 0.161149 0.104 Uiso 1 1 calc R U . . .
C63 C 0.4319(5) 0.2888(4) 0.1372(4) 0.109(2) Uani 1 1 d D U . . .
H63A H 0.437558 0.329485 0.105284 0.131 Uiso 1 1 calc R U . . .
H63B H 0.493736 0.288784 0.165406 0.131 Uiso 1 1 calc R U . . .
C64 C 0.3904(6) 0.2089(4) 0.0903(5) 0.122(2) Uani 1 1 d D U . . .
H64A H 0.327185 0.207171 0.064036 0.146 Uiso 1 1 calc R U . . .
H64B H 0.388857 0.167229 0.121565 0.146 Uiso 1 1 calc R U . . .
C66 C 0.4005(8) 0.1128(6) -0.0139(7) 0.171(4) Uani 1 1 d D U . . .
H66A H 0.340863 0.115540 -0.044436 0.205 Uiso 1 1 calc R U . . .
H66B H 0.389983 0.071122 0.016348 0.205 Uiso 1 1 calc R U . . .
C67 C 0.4582(8) 0.0898(7) -0.0630(8) 0.184(4) Uani 1 1 d D U . . .
H67A H 0.516407 0.083477 -0.032849 0.221 Uiso 1 1 calc R U . . .
H67B H 0.471608 0.132537 -0.091629 0.221 Uiso 1 1 calc R U . . .
C68 C 0.4089(9) 0.0125(8) -0.1143(9) 0.212(5) Uani 1 1 d D U . . .
H68A H 0.392606 -0.029317 -0.085488 0.255 Uiso 1 1 calc R U . . .
H68B H 0.352146 0.019850 -0.145900 0.255 Uiso 1 1 calc R U . . .
C69 C 0.4667(12) -0.0143(8) -0.1615(10) 0.228(6) Uani 1 1 d D U . . .
H69A H 0.527780 -0.012558 -0.130584 0.274 Uiso 1 1 calc R U . . .
H69B H 0.473600 0.022202 -0.196959 0.274 Uiso 1 1 calc R U . . .
C70 C 0.4230(15) -0.0986(8) -0.2020(11) 0.269(9) Uani 1 1 d D U . . .
H70A H 0.362930 -0.100051 -0.233067 0.404 Uiso 1 1 calc R U . . .
H70B H 0.416812 -0.134754 -0.166721 0.404 Uiso 1 1 calc R U . . .
H70C H 0.461021 -0.115309 -0.232143 0.404 Uiso 1 1 calc R U . . .
C71 C 0.4164(6) 0.3953(3) 0.2298(3) 0.0981(17) Uani 1 1 d D U . . .
H71A H 0.384287 0.403720 0.267900 0.118 Uiso 1 1 calc R U . . .
H71B H 0.480971 0.400536 0.254794 0.118 Uiso 1 1 calc R U . . .
C72 C 0.4106(8) 0.4598(3) 0.1849(4) 0.145(3) Uani 1 1 d D U . . .
H72A H 0.346644 0.463697 0.169413 0.174 Uiso 1 1 calc R U . . .
H72B H 0.430198 0.445850 0.140449 0.174 Uiso 1 1 calc R U . . .
C73 C 0.4682(7) 0.5397(3) 0.2253(5) 0.149(3) Uani 1 1 d D U . . .
H73A H 0.453083 0.551137 0.272282 0.179 Uiso 1 1 calc R U . . .
H73B H 0.532845 0.537473 0.236230 0.179 Uiso 1 1 calc R U . . .
C74 C 0.4550(10) 0.6063(4) 0.1829(6) 0.181(4) Uani 1 1 d D U . . .
H74A H 0.390036 0.607524 0.170041 0.218 Uiso 1 1 calc R U . . .
H74B H 0.473315 0.596853 0.137128 0.218 Uiso 1 1 calc R U . . .
C75 C 0.5109(13) 0.6860(4) 0.2273(7) 0.228(6) Uani 1 1 d D U . . .
H75A H 0.490056 0.697091 0.271691 0.273 Uiso 1 1 calc R U . . .
H75B H 0.575399 0.683870 0.242678 0.273 Uiso 1 1 calc R U . . .
C76 C 0.502(2) 0.7523(6) 0.1826(12) 0.326(11) Uani 1 1 d D U . . .
H76A H 0.444605 0.729875 0.145089 0.489 Uiso 1 1 d R U . . .
H76B H 0.546585 0.780495 0.160549 0.489 Uiso 1 1 d R U . . .
H76C H 0.491015 0.789365 0.220389 0.489 Uiso 1 1 d R U . . .
C78 C 0.5205(7) 0.1619(4) 0.4404(4) 0.127(2) Uani 1 1 d D U . . .
H78 H 0.582637 0.174610 0.474202 0.153 Uiso 1 1 calc R U . . .
C79 C 0.5139(8) 0.0844(6) 0.3929(7) 0.197(4) Uani 1 1 d D U . . .
H79A H 0.470405 0.080636 0.345229 0.237 Uiso 1 1 d R U . . .
H79B H 0.477445 0.036756 0.404829 0.237 Uiso 1 1 d R U . . .
C80 C 0.6082(10) 0.0814(7) 0.3843(10) 0.258(5) Uani 1 1 d D U . . .
H80A H 0.614101 0.094702 0.336378 0.310 Uiso 1 1 calc R U . . .
H80B H 0.655241 0.119973 0.422959 0.310 Uiso 1 1 calc R U . . .
C81 C 0.6191(8) -0.0033(6) 0.3900(13) 0.306(7) Uani 1 1 d D U . . .
H81A H 0.594444 -0.006692 0.433088 0.368 Uiso 1 1 d DR U . . .
H81B H 0.594574 -0.038132 0.341968 0.368 Uiso 1 1 d R U . . .
C82 C 0.7115(14) 0.0052(13) 0.4435(9) 0.330(8) Uani 1 1 d D U . . .
H82A H 0.718490 0.045133 0.486777 0.395 Uiso 1 1 calc R U . . .
H82B H 0.715559 -0.046162 0.459979 0.395 Uiso 1 1 calc R U . . .
C83 C 0.7869(9) 0.0311(12) 0.4068(15) 0.328(8) Uani 1 1 d D U . . .
H83A H 0.823924 0.084392 0.431308 0.394 Uiso 1 1 calc R U . . .
H83B H 0.760522 0.033898 0.355152 0.394 Uiso 1 1 calc R U . . .
C84 C 0.8462(15) -0.0293(15) 0.4118(16) 0.343(11) Uani 1 1 d D U . . .
H84A H 0.864146 -0.003432 0.457603 0.514 Uiso 1 1 d R U . . .
H84B H 0.883726 0.006458 0.380253 0.514 Uiso 1 1 d R U . . .
H84C H 0.870176 -0.079052 0.404833 0.514 Uiso 1 1 d R U . . .
C85 C 0.496649 0.1214(7) 0.5568(4) 0.248(5) Uani 1 1 d D U . . .
H85A H 0.528170 0.079141 0.546448 0.298 Uiso 1 1 d R U . . .
H85B H 0.443920 0.127551 0.575608 0.298 Uiso 1 1 d R U . . .
C86 C 0.5537(13) 0.1834(9) 0.6208(8) 0.283(6) Uani 1 1 d D U . . .
H86A H 0.533828 0.218035 0.655398 0.339 Uiso 1 1 d R U . . .
H86B H 0.583698 0.228655 0.601318 0.339 Uiso 1 1 d R U . . .
C87 C 0.6270(14) 0.1507(11) 0.6676(10) 0.321(7) Uani 1 1 d D U . . .
H87A H 0.599697 0.115298 0.697605 0.386 Uiso 1 1 calc R U . . .
H87B H 0.653539 0.119051 0.635768 0.386 Uiso 1 1 calc R U . . .
C88 C 0.7012(15) 0.2177(14) 0.7170(10) 0.365(8) Uani 1 1 d D U . . .
H88A H 0.680746 0.267974 0.717058 0.438 Uiso 1 1 calc R U . . .
H88B H 0.755912 0.224286 0.698353 0.438 Uiso 1 1 calc R U . . .
C89 C 0.7245(15) 0.1998(17) 0.7943(8) 0.390(9) Uani 1 1 d D U . . .
H89A H 0.681506 0.216225 0.820366 0.468 Uiso 1 1 calc R U . . .
H89B H 0.718464 0.141964 0.792790 0.468 Uiso 1 1 calc R U . . .
C90 C 0.8207(10) 0.2437(19) 0.8350(8) 0.404(10) Uani 1 1 d D U . . .
H90A H 0.840562 0.289005 0.811008 0.485 Uiso 1 1 calc R U . . .
H90B H 0.862002 0.207457 0.833345 0.485 Uiso 1 1 calc R U . . .
C91 C 0.8259(19) 0.2739(18) 0.9139(9) 0.423(14) Uani 1 1 d D U . . .
H91A H 0.821205 0.328905 0.925790 0.635 Uiso 1 1 d R U . . .
H91B H 0.889475 0.271065 0.929011 0.635 Uiso 1 1 d R U . . .
H91C H 0.790345 0.239775 0.939441 0.635 Uiso 1 1 d R U . . .
I2 I 0.2935(2) 0.6891(2) 0.7219(3) 0.0956(8) Uani 0.484(16) 1 d . U P A 1
C93 C -0.1094(11) 0.2908(8) 0.1076(9) 0.088(3) Uani 0.502(8) 1 d D U P B 1
H93A H -0.063868 0.339582 0.133953 0.106 Uiso 0.502(8) 1 calc R U P B 1
H93B H -0.098617 0.279509 0.058929 0.106 Uiso 0.502(8) 1 calc R U P B 1
C94 C -0.2014(11) 0.3100(11) 0.0963(17) 0.112(3) Uani 0.502(8) 1 d D U P B 1
H94A H -0.244768 0.261979 0.065813 0.134 Uiso 0.502(8) 1 calc R U P B 1
H94B H -0.214132 0.313203 0.144721 0.134 Uiso 0.502(8) 1 calc R U P B 1
C95A C -0.2398(12) 0.3552(12) 0.0646(14) 0.118(3) Uani 0.502(8) 1 d D U P B 2
H95A H -0.197572 0.403901 0.094738 0.142 Uiso 0.502(8) 1 calc R U P B 2
H95B H -0.226069 0.351070 0.016483 0.142 Uiso 0.502(8) 1 calc R U P B 2
C96 C -0.3311(10) 0.3711(9) 0.0521(10) 0.104(3) Uani 0.502(8) 1 d D U P B 2
H96A H -0.349880 0.364413 0.097498 0.125 Uiso 0.502(8) 1 calc R U P B 2
H96B H -0.371427 0.327269 0.014207 0.125 Uiso 0.502(8) 1 calc R U P B 2
C97 C -0.3804(10) 0.4278(10) 0.0585(11) 0.107(3) Uani 0.502(8) 1 d D U P B 1
H97A H -0.408942 0.380211 0.020653 0.128 Uiso 0.502(8) 1 calc R U P B 1
H97B H -0.400326 0.418614 0.102941 0.128 Uiso 0.502(8) 1 calc R U P B 1
C98 C -0.4559(9) 0.4417(10) 0.0161(9) 0.098(3) Uani 0.502(8) 1 d D U P B 2
H98A H -0.476019 0.434436 0.059168 0.118 Uiso 0.502(8) 1 d R U P B 2
H98B H -0.489249 0.397736 -0.021602 0.118 Uiso 0.502(8) 1 d R U P B 2
C99 C -0.500000 0.500000 0.000000 0.104(4) Uani 0.502(8) 2 d DS U P B 1
H99A H -0.532710 0.471680 0.029610 0.125 Uiso 0.251(4) 1 d R U P B 1
H99B H -0.514870 0.464940 -0.045660 0.125 Uiso 0.251(4) 1 d R U P B 1
I2A I 0.2922(2) 0.6739(4) 0.7388(3) 0.1132(12) Uani 0.516(16) 1 d . U P A 2
C93A C -0.1109(11) 0.3005(6) 0.1307(10) 0.091(3) Uani 0.498(8) 1 d D U P B 2
H93C H -0.077614 0.320812 0.095888 0.109 Uiso 0.498(8) 1 calc R U P B 2
H93D H -0.091914 0.340376 0.175773 0.109 Uiso 0.498(8) 1 calc R U P B 2
C95 C -0.2304(14) 0.3792(10) 0.0649(15) 0.115(3) Uani 0.498(8) 1 d D U P B 1
H95C H -0.171568 0.411159 0.062344 0.138 Uiso 0.498(8) 1 calc R U P B 1
H95D H -0.261273 0.353967 0.013914 0.138 Uiso 0.498(8) 1 calc R U P B 1
C96A C -0.2802(10) 0.4422(11) 0.0745(11) 0.112(3) Uani 0.498(8) 1 d D U P B 1
H96C H -0.256375 0.468341 0.126018 0.135 Uiso 0.498(8) 1 calc R U P B 1
H96D H -0.261137 0.482255 0.044878 0.135 Uiso 0.498(8) 1 calc R U P B 1
C97A C -0.3555(9) 0.4454(9) 0.0311(10) 0.098(3) Uani 0.498(8) 1 d D U P B 2
H97C H -0.335495 0.456000 -0.013085 0.117 Uiso 0.498(8) 1 calc R U P B 2
H97D H -0.322484 0.490372 0.070674 0.117 Uiso 0.498(8) 1 calc R U P B 2
C98A C -0.4080(8) 0.4983(10) 0.0325(9) 0.100(3) Uani 0.498(8) 1 d D U P B 1
H98C H -0.384541 0.543977 0.072903 0.120 Uiso 0.498(8) 1 d R U P B 1
H98D H -0.374831 0.510467 -0.004647 0.120 Uiso 0.498(8) 1 d R U P B 1
C99A C -0.476(2) 0.5176(15) -0.0059(17) 0.094(4) Uani 0.249(4) 1 d D U P B 2
H99C H -0.463687 0.514764 -0.052852 0.113 Uiso 0.249(4) 1 d R U P B 2
H99D H -0.426227 0.557014 0.025828 0.113 Uiso 0.249(4) 1 d R U P B 2
C92 C -0.0894(3) 0.2229(3) 0.1479(3) 0.0686(11) Uani 1 1 d D U . . .
H92A H -0.097192 0.233461 0.197666 0.082 Uiso 0.502(8) 1 calc DR U P B 1
H92B H -0.133147 0.172804 0.122225 0.082 Uiso 0.502(8) 1 calc DR U P B 1
H92C H -0.102720 0.214711 0.194999 0.082 Uiso 0.498(8) 1 calc DR U P B 2
H92D H -0.131511 0.179690 0.110235 0.082 Uiso 0.498(8) 1 calc DR U P B 2
C94A C -0.2118(11) 0.2868(10) 0.0981(15) 0.109(3) Uani 0.498(8) 1 d D U P B 2
H94C H -0.231847 0.238638 0.060289 0.131 Uiso 0.498(8) 1 calc R U P B 2
H94D H -0.243293 0.276520 0.136610 0.131 Uiso 0.498(8) 1 calc R U P B 2
C65 C 0.5224(4) 0.2246(3) 0.3941(3) 0.0731(11) Uani 1 1 d D U . . .
H65A H 0.474130 0.198670 0.349531 0.088 Uiso 1 1 d R U . . .
H65B H 0.580410 0.233200 0.380041 0.088 Uiso 1 1 d R U . . .
C61 C 0.3764(3) 0.2530(3) 0.2462(2) 0.0699(11) Uani 1 1 d D U . . .
H61A H 0.375294 0.197321 0.227656 0.084 Uiso 1 1 d R U . . .
H61B H 0.436804 0.276542 0.280086 0.084 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
I1 C28 2.085(5) . ?
S1 C32 1.716(4) . ?
S1 C35 1.761(4) . ?
S2 C30 1.736(4) . ?
S2 C33 1.759(4) . ?
S3 C13 1.768(4) . ?
S3 C14 1.707(5) . ?
S4 C15 1.751(5) . ?
S4 C17 1.722(4) . ?
F1 C43 1.352(6) . ?
F2 C44 1.330(9) . ?
F3 C49 1.358(7) . ?
F4 C50 1.341(6) . ?
O1 C57 1.209(6) . ?
O2 C38 1.214(6) . ?
N1 C23 1.324(5) . ?
N1 C25 1.349(6) . ?
N2 C22 1.316(6) . ?
N2 C24 1.368(5) . ?
N3 C16 1.392(5) . ?
N3 C19 1.389(5) . ?
N3 C65 1.465(6) . ?
N4 C20 1.376(5) . ?
N4 C31 1.385(5) . ?
N4 C61 1.499(6) . ?
N5 C60 1.127(8) . ?
N6 C48 1.130(7) . ?
N7 C59 1.146(8) . ?
N8 C47 1.138(10) . ?
C1 H1A 0.9801 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9801 . ?
C1 C2 1.516(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(5) . ?
C02B H02A 0.9900 . ?
C02B H02B 0.9900 . ?
C02B C64 1.528(4) . ?
C02B C66 1.510(5) . ?
C02H H02C 0.9900 . ?
C02H H02D 0.9900 . ?
C02H C78 1.507(5) . ?
C02H C85 1.524(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.517(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.526(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.519(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.514(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.511(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.511(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.511(4) . ?
C12 C13 1.400(6) . ?
C12 C15 1.402(5) . ?
C13 C016 1.421(6) . ?
C14 C15 1.402(6) . ?
C14 C16 1.423(5) . ?
C16 C17 1.386(6) . ?
C016 H016 0.9500 . ?
C016 C56 1.372(7) . ?
C17 C18 1.416(5) . ?
C18 C19 1.412(6) . ?
C18 C23 1.425(6) . ?
C19 C20 1.436(5) . ?
C20 C21 1.418(6) . ?
C21 C22 1.438(6) . ?
C21 C30 1.402(5) . ?
C22 C23 1.440(5) . ?
C24 C25 1.431(5) . ?
C24 C29 1.400(6) . ?
C25 C26 1.417(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.361(7) . ?
C27 C28 1.420(6) . ?
C27 I2 2.072(5) . ?
C27 I2A 2.108(5) . ?
C28 C29 1.377(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(6) . ?
C31 C32 1.404(6) . ?
C32 C33 1.390(6) . ?
C33 C34 1.399(5) . ?
C34 C35 1.410(6) . ?
C34 C92 1.502(5) . ?
C35 C36 1.413(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(7) . ?
C37 C38 1.463(8) . ?
C37 C41 1.458(6) . ?
C38 C39 1.483(6) . ?
C39 C40 1.366(8) . ?
C39 C45 1.387(9) . ?
C40 C41 1.483(9) . ?
C40 C42 1.409(7) . ?
C41 C46 1.391(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.366(11) . ?
C43 C44 1.393(11) . ?
C44 C45 1.377(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(11) . ?
C46 C48 1.455(7) . ?
C49 C50 1.389(9) . ?
C49 C54 1.366(8) . ?
C50 C51 1.357(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(7) . ?
C52 C53 1.406(7) . ?
C52 C55 1.476(7) . ?
C53 C54 1.375(8) . ?
C53 C57 1.478(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.456(6) . ?
C55 C58 1.368(7) . ?
C56 C57 1.487(7) . ?
C58 C59 1.435(7) . ?
C58 C60 1.450(8) . ?
C62 H62 1.0000 . ?
C62 C63 1.514(4) . ?
C62 C71 1.499(4) . ?
C62 C61 1.574(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.502(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.518(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.522(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.515(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.526(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.494(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.512(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.508(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.524(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.521(5) . ?
C76 H76A 0.9799 . ?
C76 H76B 0.9799 . ?
C76 H76C 0.9803 . ?
C78 H78 1.0000 . ?
C78 C79 1.511(5) . ?
C78 C65 1.482(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.527(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.531(5) . ?
C81 H81A 0.9898 . ?
C81 H81B 0.9901 . ?
C81 C82 1.532(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.524(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.529(4) . ?
C84 H84A 0.8932 . ?
C84 H84B 1.0955 . ?
C84 H84C 1.0168 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9899 . ?
C85 C86 1.508(5) . ?
C86 H86A 0.9899 . ?
C86 H86B 0.9900 . ?
C86 C87 1.526(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.517(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.521(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.520(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.521(2) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9799 . ?
C91 H91C 0.9801 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.509(8) . ?
C93 C92 1.527(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.507(8) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C95A C96 1.476(13) . ?
C95A C94A 1.506(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97A 1.490(12) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C96A 1.485(13) . ?
C97 C98A 1.477(13) . ?
C98 H98A 0.9595 . ?
C98 H98B 0.9603 . ?
C98 C97A 1.512(12) . ?
C98 C99A 1.38(3) 2_465 ?
C98 C99A 1.501(14) . ?
C99 H99A 0.9599 2_465 ?
C99 H99A 0.9599 . ?
C99 H99B 0.9600 . ?
C99 H99B 0.9600 2_465 ?
C99 C98A 1.433(10) 2_465 ?
C99 C98A 1.433(10) . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C93A C92 1.508(7) . ?
C93A C94A 1.512(8) . ?
C95 H95C 0.9900 . ?
C95 H95D 0.9900 . ?
C95 C96A 1.484(13) . ?
C96A H96C 0.9900 . ?
C96A H96D 0.9900 . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C98A H98C 0.9900 . ?
C98A H98D 0.9900 . ?
C99A C99A 0.95(5) 2_465 ?
C99A H99C 0.9610 . ?
C99A H99D 0.9599 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 H92C 0.9900 . ?
C92 H92D 0.9900 . ?
C94A H94C 0.9900 . ?
C94A H94D 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9898 . ?
C61 H61A 0.9901 . ?
C61 H61B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 S1 C35 90.6(2) . . ?
C30 S2 C33 89.37(19) . . ?
C14 S3 C13 90.4(2) . . ?
C17 S4 C15 88.6(2) . . ?
C23 N1 C25 115.8(3) . . ?
C22 N2 C24 116.6(3) . . ?
C16 N3 C65 120.4(4) . . ?
C19 N3 C16 106.7(3) . . ?
C19 N3 C65 127.3(4) . . ?
C20 N4 C31 106.8(3) . . ?
C20 N4 C61 129.6(4) . . ?
C31 N4 C61 120.3(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 109.3 . . ?
C2 C1 H1C 110.5 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.2(5) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H02A C02B H02B 108.0 . . ?
C64 C02B H02A 109.3 . . ?
C64 C02B H02B 109.3 . . ?
C66 C02B H02A 109.3 . . ?
C66 C02B H02B 109.3 . . ?
C66 C02B C64 111.6(4) . . ?
H02C C02H H02D 108.0 . . ?
C78 C02H H02C 109.5 . . ?
C78 C02H H02D 109.5 . . ?
C78 C02H C85 110.9(4) . . ?
C85 C02H H02C 109.5 . . ?
C85 C02H H02D 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 C4 110.6(5) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.0(5) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.9(5) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C5 110.9(4) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C6 111.9(4) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.9(4) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 112.2(4) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.1(3) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.7(3) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C13 C12 C11 127.2(4) . . ?
C13 C12 C15 110.0(3) . . ?
C15 C12 C11 122.8(4) . . ?
C12 C13 S3 112.8(3) . . ?
C12 C13 C016 120.8(4) . . ?
C016 C13 S3 126.4(4) . . ?
C15 C14 S3 112.0(3) . . ?
C15 C14 C16 109.5(4) . . ?
C16 C14 S3 138.4(4) . . ?
C12 C15 S4 130.6(3) . . ?
C14 C15 S4 114.6(3) . . ?
C14 C15 C12 114.7(4) . . ?
N3 C16 C14 137.5(4) . . ?
C17 C16 N3 109.7(3) . . ?
C17 C16 C14 112.7(4) . . ?
C13 C016 H016 112.1 . . ?
C56 C016 C13 135.8(4) . . ?
C56 C016 H016 112.1 . . ?
C16 C17 S4 114.5(3) . . ?
C16 C17 C18 107.8(4) . . ?
C18 C17 S4 137.6(4) . . ?
C17 C18 C23 129.8(4) . . ?
C19 C18 C17 106.1(4) . . ?
C19 C18 C23 124.1(3) . . ?
N3 C19 C18 109.7(3) . . ?
N3 C19 C20 132.9(4) . . ?
C18 C19 C20 117.4(4) . . ?
N4 C20 C19 131.9(4) . . ?
N4 C20 C21 109.7(3) . . ?
C21 C20 C19 118.3(4) . . ?
C20 C21 C22 123.6(3) . . ?
C30 C21 C20 105.9(4) . . ?
C30 C21 C22 130.2(4) . . ?
N2 C22 C21 120.8(3) . . ?
N2 C22 C23 122.1(4) . . ?
C21 C22 C23 116.9(4) . . ?
N1 C23 C18 119.2(3) . . ?
N1 C23 C22 122.4(4) . . ?
C18 C23 C22 118.4(4) . . ?
N2 C24 C25 120.5(4) . . ?
N2 C24 C29 120.3(3) . . ?
C29 C24 C25 119.2(4) . . ?
N1 C25 C24 122.5(4) . . ?
N1 C25 C26 118.7(4) . . ?
C26 C25 C24 118.8(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 I2 117.6(3) . . ?
C26 C27 I2A 116.5(3) . . ?
C28 C27 I2 121.2(4) . . ?
C28 C27 I2A 122.6(4) . . ?
C27 C28 I1 121.9(3) . . ?
C29 C28 I1 118.5(3) . . ?
C29 C28 C27 119.7(4) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 120.9(4) . . ?
C28 C29 H29 119.5 . . ?
C21 C30 S2 139.2(3) . . ?
C31 C30 S2 113.0(3) . . ?
C31 C30 C21 107.8(4) . . ?
N4 C31 C30 109.6(4) . . ?
N4 C31 C32 137.4(4) . . ?
C30 C31 C32 113.0(4) . . ?
C31 C32 S1 136.2(3) . . ?
C33 C32 S1 112.3(3) . . ?
C33 C32 C31 111.6(4) . . ?
C32 C33 S2 113.1(3) . . ?
C32 C33 C34 114.5(4) . . ?
C34 C33 S2 132.5(4) . . ?
C33 C34 C35 110.6(4) . . ?
C33 C34 C92 122.5(4) . . ?
C35 C34 C92 126.8(4) . . ?
C34 C35 S1 112.1(3) . . ?
C34 C35 C36 122.3(4) . . ?
C36 C35 S1 125.6(4) . . ?
C35 C36 H36 112.9 . . ?
C37 C36 C35 134.3(5) . . ?
C37 C36 H36 112.9 . . ?
C36 C37 C38 126.5(4) . . ?
C36 C37 C41 126.5(5) . . ?
C41 C37 C38 106.9(4) . . ?
O2 C38 C37 128.8(5) . . ?
O2 C38 C39 124.4(5) . . ?
C37 C38 C39 106.8(4) . . ?
C40 C39 C38 109.8(5) . . ?
C40 C39 C45 123.3(5) . . ?
C45 C39 C38 126.9(5) . . ?
C39 C40 C41 108.8(4) . . ?
C39 C40 C42 119.6(6) . . ?
C42 C40 C41 131.6(6) . . ?
C37 C41 C40 107.5(5) . . ?
C46 C41 C37 126.8(5) . . ?
C46 C41 C40 125.6(4) . . ?
C40 C42 H42 121.6 . . ?
C43 C42 C40 116.9(6) . . ?
C43 C42 H42 121.6 . . ?
F1 C43 C42 118.6(7) . . ?
F1 C43 C44 118.1(7) . . ?
C42 C43 C44 123.3(5) . . ?
F2 C44 C43 118.6(6) . . ?
F2 C44 C45 121.8(7) . . ?
C45 C44 C43 119.6(7) . . ?
C39 C45 H45 121.4 . . ?
C44 C45 C39 117.3(7) . . ?
C44 C45 H45 121.4 . . ?
C41 C46 C47 125.5(5) . . ?
C41 C46 C48 121.8(6) . . ?
C47 C46 C48 112.6(6) . . ?
N8 C47 C46 178.4(7) . . ?
N6 C48 C46 176.7(9) . . ?
F3 C49 C50 118.1(5) . . ?
F3 C49 C54 120.7(6) . . ?
C54 C49 C50 121.2(6) . . ?
F4 C50 C49 117.4(5) . . ?
F4 C50 C51 120.3(6) . . ?
C51 C50 C49 122.3(5) . . ?
C50 C51 H51 120.9 . . ?
C50 C51 C52 118.2(5) . . ?
C52 C51 H51 120.9 . . ?
C51 C52 C53 118.6(5) . . ?
C51 C52 C55 132.2(5) . . ?
C53 C52 C55 109.2(4) . . ?
C52 C53 C57 109.1(5) . . ?
C54 C53 C52 123.0(5) . . ?
C54 C53 C57 127.9(5) . . ?
C49 C54 C53 116.7(5) . . ?
C49 C54 H54 121.7 . . ?
C53 C54 H54 121.7 . . ?
C56 C55 C52 107.4(4) . . ?
C58 C55 C52 124.5(4) . . ?
C58 C55 C56 128.1(5) . . ?
C016 C56 C55 126.2(4) . . ?
C016 C56 C57 126.1(4) . . ?
C55 C56 C57 107.7(4) . . ?
O1 C57 C53 125.7(5) . . ?
O1 C57 C56 127.9(5) . . ?
C53 C57 C56 106.4(4) . . ?
C55 C58 C59 123.8(5) . . ?
C55 C58 C60 125.9(4) . . ?
C59 C58 C60 110.3(5) . . ?
N7 C59 C58 177.5(8) . . ?
N5 C60 C58 177.0(7) . . ?
C63 C62 H62 108.3 . . ?
C63 C62 C61 110.1(5) . . ?
C71 C62 H62 108.3 . . ?
C71 C62 C63 112.6(4) . . ?
C71 C62 C61 109.2(4) . . ?
C61 C62 H62 108.3 . . ?
C62 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 C62 114.1(4) . . ?
C64 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
C02B C64 H64A 109.4 . . ?
C02B C64 H64B 109.4 . . ?
C63 C64 C02B 111.3(4) . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C02B C66 H66A 109.1 . . ?
C02B C66 H66B 109.1 . . ?
C02B C66 C67 112.6(5) . . ?
H66A C66 H66B 107.8 . . ?
C67 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
C66 C67 H67A 109.6 . . ?
C66 C67 H67B 109.6 . . ?
C66 C67 C68 110.4(5) . . ?
H67A C67 H67B 108.1 . . ?
C68 C67 H67A 109.6 . . ?
C68 C67 H67B 109.6 . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 C67 111.7(5) . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C68 C69 H69A 109.6 . . ?
C68 C69 H69B 109.6 . . ?
C68 C69 C70 110.2(5) . . ?
H69A C69 H69B 108.1 . . ?
C70 C69 H69A 109.6 . . ?
C70 C69 H69B 109.6 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C62 C71 H71A 108.2 . . ?
C62 C71 H71B 108.2 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 C62 116.2(4) . . ?
C72 C71 H71A 108.2 . . ?
C72 C71 H71B 108.2 . . ?
C71 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C71 C72 C73 112.7(5) . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C72 C73 H73A 109.0 . . ?
C72 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 C72 112.7(5) . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 C75 110.8(5) . . ?
H74A C74 H74B 108.1 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C74 C75 H75A 109.6 . . ?
C74 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C76 C75 C74 110.5(5) . . ?
C76 C75 H75A 109.6 . . ?
C76 C75 H75B 109.5 . . ?
C75 C76 H76A 103.2 . . ?
C75 C76 H76B 127.4 . . ?
C75 C76 H76C 96.4 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.4 . . ?
H76B C76 H76C 109.5 . . ?
C02H C78 H78 104.7 . . ?
C02H C78 C79 113.8(6) . . ?
C79 C78 H78 104.7 . . ?
C65 C78 C02H 119.9(6) . . ?
C65 C78 H78 104.7 . . ?
C65 C78 C79 107.6(7) . . ?
C78 C79 H79A 109.4 . . ?
C78 C79 H79B 115.2 . . ?
C78 C79 C80 108.7(7) . . ?
H79A C79 H79B 93.1 . . ?
C80 C79 H79A 111.4 . . ?
C80 C79 H79B 117.9 . . ?
C79 C80 H80A 110.3 . . ?
C79 C80 H80B 110.3 . . ?
H80A C80 H80B 108.6 . . ?
C81 C80 C79 107.0(6) . . ?
C81 C80 H80A 110.3 . . ?
C81 C80 H80B 110.3 . . ?
C80 C81 H81A 94.4 . . ?
C80 C81 H81B 110.9 . . ?
H81A C81 H81B 126.7 . . ?
C82 C81 C80 105.9(7) . . ?
C82 C81 H81A 85.5 . . ?
C82 C81 H81B 127.1 . . ?
C81 C82 H82A 109.7 . . ?
C81 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
C83 C82 C81 109.9(7) . . ?
C83 C82 H82A 109.7 . . ?
C83 C82 H82B 109.7 . . ?
C82 C83 H83A 109.9 . . ?
C82 C83 H83B 110.0 . . ?
C82 C83 C84 108.7(7) . . ?
H83A C83 H83B 108.3 . . ?
C84 C83 H83A 110.0 . . ?
C84 C83 H83B 109.9 . . ?
C83 C84 H84A 79.4 . . ?
C83 C84 H84B 85.7 . . ?
C83 C84 H84C 164.1 . . ?
H84A C84 H84B 106.7 . . ?
H84A C84 H84C 113.7 . . ?
H84B C84 H84C 98.4 . . ?
C02H C85 H85A 113.3 . . ?
C02H C85 H85B 89.7 . . ?
H85A C85 H85B 138.3 . . ?
C86 C85 C02H 114.3(7) . . ?
C86 C85 H85A 111.6 . . ?
C86 C85 H85B 86.9 . . ?
C85 C86 H86A 128.8 . . ?
C85 C86 H86B 107.6 . . ?
C85 C86 C87 110.8(5) . . ?
H86A C86 H86B 93.2 . . ?
C87 C86 H86A 105.6 . . ?
C87 C86 H86B 108.3 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 108.0 . . ?
C88 C87 C86 110.9(7) . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C87 C88 H88A 109.6 . . ?
C87 C88 H88B 109.6 . . ?
C87 C88 C89 110.5(7) . . ?
H88A C88 H88B 108.1 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.6 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 108.1 . . ?
C90 C89 C88 110.7(4) . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 C91 110.7(7) . . ?
H90A C90 H90B 108.1 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C90 C91 H91A 117.3 . . ?
C90 C91 H91B 91.0 . . ?
C90 C91 H91C 118.2 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
H93A C93 H93B 106.9 . . ?
C94 C93 H93A 107.3 . . ?
C94 C93 H93B 107.3 . . ?
C94 C93 C92 120.0(11) . . ?
C92 C93 H93A 107.3 . . ?
C92 C93 H93B 107.3 . . ?
C93 C94 H94A 105.4 . . ?
C93 C94 H94B 105.5 . . ?
H94A C94 H94B 106.0 . . ?
C95 C94 C93 127.5(14) . . ?
C95 C94 H94A 105.4 . . ?
C95 C94 H94B 105.4 . . ?
H95A C95A H95B 106.3 . . ?
C96 C95A H95A 106.0 . . ?
C96 C95A H95B 106.0 . . ?
C96 C95A C94A 125.2(15) . . ?
C94A C95A H95A 106.0 . . ?
C94A C95A H95B 106.0 . . ?
C95A C96 H96A 106.0 . . ?
C95A C96 H96B 105.9 . . ?
C95A C96 C97A 125.5(13) . . ?
H96A C96 H96B 106.3 . . ?
C97A C96 H96A 106.0 . . ?
C97A C96 H96B 105.9 . . ?
H97A C97 H97B 108.4 . . ?
C96A C97 H97A 110.0 . . ?
C96A C97 H97B 110.0 . . ?
C98A C97 H97A 110.0 . . ?
C98A C97 H97B 110.0 . . ?
C98A C97 C96A 108.4(12) . . ?
H98A C98 H98B 108.3 . . ?
C97A C98 H98A 110.2 . . ?
C97A C98 H98B 110.1 . . ?
C99A C98 H98A 80.5 2_465 . ?
C99A C98 H98A 107.7 . . ?
C99A C98 H98B 109.9 . . ?
C99A C98 H98B 94.3 2_465 . ?
C99A C98 C97A 110.6(15) . . ?
C99A C98 C97A 147(2) 2_465 . ?
C99A C98 C99A 38(2) 2_465 . ?
H99A C99 H99A 180.0 . 2_465 ?
H99A C99 H99B 74.7 . 2_465 ?
H99A C99 H99B 105.3 2_465 2_465 ?
H99A C99 H99B 105.3 . . ?
H99B C99 H99A 74.7 . 2_465 ?
H99B C99 H99B 180.0 . 2_465 ?
C98A C99 H99A 102.9(6) 2_465 2_465 ?
C98A C99 H99A 77.1(6) . 2_465 ?
C98A C99 H99A 77.1 2_465 . ?
C98A C99 H99A 102.9 . . ?
C98A C99 H99B 103.6 . . ?
C98A C99 H99B 103.6(7) 2_465 2_465 ?
C98A C99 H99B 76.4 2_465 . ?
C98A C99 H99B 76.4(7) . 2_465 ?
C98A C99 C98A 180.0 2_465 . ?
H93C C93A H93D 108.3 . . ?
C92 C93A H93C 109.9 . . ?
C92 C93A H93D 109.9 . . ?
C92 C93A C94A 108.7(11) . . ?
C94A C93A H93C 109.9 . . ?
C94A C93A H93D 110.0 . . ?
C94 C95 H95C 100.9 . . ?
C94 C95 H95D 100.9 . . ?
H95C C95 H95D 104.4 . . ?
C96A C95 C94 144(2) . . ?
C96A C95 H95C 100.9 . . ?
C96A C95 H95D 100.9 . . ?
C97 C96A C95 124.2(17) . . ?
C97 C96A H96C 106.3 . . ?
C97 C96A H96D 106.3 . . ?
C95 C96A H96C 106.3 . . ?
C95 C96A H96D 106.3 . . ?
H96C C96A H96D 106.4 . . ?
C96 C97A C98 113.3(12) . . ?
C96 C97A H97C 108.9 . . ?
C96 C97A H97D 108.9 . . ?
C98 C97A H97C 108.9 . . ?
C98 C97A H97D 108.9 . . ?
H97C C97A H97D 107.7 . . ?
C97 C98A H99A 145.2(15) . 2_465 ?
C97 C98A H99B 128.8(12) . 2_465 ?
C97 C98A H98C 108.8 . . ?
C97 C98A H98D 105.1 . . ?
C99 C98A C97 123.6(12) . . ?
C99 C98A H99A 37.5(3) . 2_465 ?
C99 C98A H99B 37.7(3) . 2_465 ?
C99 C98A H98C 106.2 . . ?
C99 C98A H98D 105.5 . . ?
H99A C98A H99B 59.7 2_465 2_465 ?
H98C C98A H99A 105.5 . 2_465 ?
H98C C98A H99B 69.7 . 2_465 ?
H98C C98A H98D 106.4 . . ?
H98D C98A H99A 69.9 . 2_465 ?
H98D C98A H99B 124.9 . 2_465 ?
C98 C99A C98 142(2) 2_465 . ?
C98 C99A H99C 100.7 2_465 . ?
C98 C99A H99C 101.2 . . ?
C98 C99A H99D 101.9 2_465 . ?
C98 C99A H99D 102.3 . . ?
H99A C99A H99B 144.5 2_465 2_465 ?
C99A C99A C98 64(2) 2_465 . ?
C99A C99A H99C 125.0 2_465 . ?
C99A C99A H99D 129.3 2_465 . ?
H99C C99A H99D 105.1 . . ?
C34 C92 C93 111.4(7) . . ?
C34 C92 C93A 117.7(8) . . ?
C34 C92 H92A 109.4 . . ?
C34 C92 H92B 109.4 . . ?
C34 C92 H92C 107.9 . . ?
C34 C92 H92D 107.9 . . ?
C93 C92 H92A 109.4 . . ?
C93 C92 H92B 109.4 . . ?
C93A C92 H92C 107.9 . . ?
C93A C92 H92D 107.9 . . ?
H92A C92 H92B 108.0 . . ?
H92C C92 H92D 107.2 . . ?
C95A C94A C93A 113.9(12) . . ?
C95A C94A H94C 108.8 . . ?
C95A C94A H94D 108.8 . . ?
C93A C94A H94C 108.8 . . ?
C93A C94A H94D 108.8 . . ?
H94C C94A H94D 107.7 . . ?
N3 C65 C78 115.6(4) . . ?
N3 C65 H65A 114.3 . . ?
N3 C65 H65B 108.6 . . ?
C78 C65 H65A 102.4 . . ?
C78 C65 H65B 108.6 . . ?
H65A C65 H65B 106.8 . . ?
N4 C61 C62 114.8(4) . . ?
N4 C61 H61A 117.9 . . ?
N4 C61 H61B 97.7 . . ?
C62 C61 H61A 115.8 . . ?
C62 C61 H61B 98.8 . . ?
H61A C61 H61B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C28 C29 C24 -179.3(3) . . . . ?
S1 C32 C33 S2 -179.9(2) . . . . ?
S1 C32 C33 C34 1.6(5) . . . . ?
S1 C35 C36 C37 0.0(8) . . . . ?
S2 C30 C31 N4 -178.3(3) . . . . ?
S2 C30 C31 C32 1.5(5) . . . . ?
S2 C33 C34 C35 -178.8(3) . . . . ?
S2 C33 C34 C92 3.1(7) . . . . ?
S3 C13 C016 C56 0.6(8) . . . . ?
S3 C14 C15 S4 179.5(2) . . . . ?
S3 C14 C15 C12 1.1(5) . . . . ?
S3 C14 C16 N3 -0.7(9) . . . . ?
S3 C14 C16 C17 -177.7(4) . . . . ?
S4 C17 C18 C19 176.7(4) . . . . ?
S4 C17 C18 C23 -6.5(8) . . . . ?
F1 C43 C44 F2 -0.9(9) . . . . ?
F1 C43 C44 C45 178.3(6) . . . . ?
F2 C44 C45 C39 -178.5(6) . . . . ?
F3 C49 C50 F4 0.5(8) . . . . ?
F3 C49 C50 C51 179.8(5) . . . . ?
F3 C49 C54 C53 -179.6(5) . . . . ?
F4 C50 C51 C52 179.3(5) . . . . ?
O2 C38 C39 C40 -179.8(5) . . . . ?
O2 C38 C39 C45 0.9(9) . . . . ?
N1 C25 C26 C27 179.2(5) . . . . ?
N2 C22 C23 N1 -0.7(6) . . . . ?
N2 C22 C23 C18 177.6(4) . . . . ?
N2 C24 C25 N1 -2.2(7) . . . . ?
N2 C24 C25 C26 177.0(4) . . . . ?
N2 C24 C29 C28 -177.4(4) . . . . ?
N3 C16 C17 S4 -177.7(3) . . . . ?
N3 C16 C17 C18 0.9(5) . . . . ?
N3 C19 C20 N4 -8.7(8) . . . . ?
N3 C19 C20 C21 169.8(4) . . . . ?
N4 C20 C21 C22 -170.9(4) . . . . ?
N4 C20 C21 C30 3.2(5) . . . . ?
N4 C31 C32 S1 -0.5(8) . . . . ?
N4 C31 C32 C33 178.1(5) . . . . ?
C1 C2 C3 C4 178.5(18) . . . . ?
C2 C3 C4 C5 -178.1(17) . . . . ?
C02B C66 C67 C68 -176.7(15) . . . . ?
C02H C78 C79 C80 -144.6(10) . . . . ?
C02H C78 C65 N3 37.2(10) . . . . ?
C02H C85 C86 C87 -150.2(17) . . . . ?
C3 C4 C5 C6 173.8(15) . . . . ?
C4 C5 C6 C7 -163.5(13) . . . . ?
C5 C6 C7 C8 170.3(9) . . . . ?
C6 C7 C8 C9 70.3(9) . . . . ?
C7 C8 C9 C10 175.5(6) . . . . ?
C8 C9 C10 C11 -178.1(5) . . . . ?
C9 C10 C11 C12 -174.7(4) . . . . ?
C10 C11 C12 C13 -89.8(5) . . . . ?
C10 C11 C12 C15 93.6(5) . . . . ?
C11 C12 C13 S3 -177.3(3) . . . . ?
C11 C12 C13 C016 2.9(6) . . . . ?
C11 C12 C15 S4 -1.4(6) . . . . ?
C11 C12 C15 C14 176.6(4) . . . . ?
C12 C13 C016 C56 -179.5(5) . . . . ?
C13 S3 C14 C15 -1.0(3) . . . . ?
C13 S3 C14 C16 175.2(5) . . . . ?
C13 C12 C15 S4 -178.6(3) . . . . ?
C13 C12 C15 C14 -0.5(5) . . . . ?
C13 C016 C56 C55 179.2(5) . . . . ?
C13 C016 C56 C57 1.7(8) . . . . ?
C14 S3 C13 C12 0.8(3) . . . . ?
C14 S3 C13 C016 -179.4(4) . . . . ?
C14 C16 C17 S4 0.2(5) . . . . ?
C14 C16 C17 C18 178.8(4) . . . . ?
C15 S4 C17 C16 0.9(3) . . . . ?
C15 S4 C17 C18 -177.2(5) . . . . ?
C15 C12 C13 S3 -0.3(5) . . . . ?
C15 C12 C13 C016 179.8(4) . . . . ?
C15 C14 C16 N3 175.6(5) . . . . ?
C15 C14 C16 C17 -1.4(5) . . . . ?
C16 N3 C19 C18 -1.0(5) . . . . ?
C16 N3 C19 C20 176.4(4) . . . . ?
C16 N3 C65 C78 58.7(7) . . . . ?
C16 C14 C15 S4 2.1(5) . . . . ?
C16 C14 C15 C12 -176.3(4) . . . . ?
C16 C17 C18 C19 -1.5(5) . . . . ?
C16 C17 C18 C23 175.4(4) . . . . ?
C016 C56 C57 O1 -6.0(8) . . . . ?
C016 C56 C57 C53 173.4(4) . . . . ?
C17 S4 C15 C12 176.4(4) . . . . ?
C17 S4 C15 C14 -1.7(4) . . . . ?
C17 C18 C19 N3 1.5(5) . . . . ?
C17 C18 C19 C20 -176.4(4) . . . . ?
C17 C18 C23 N1 5.2(7) . . . . ?
C17 C18 C23 C22 -173.2(4) . . . . ?
C18 C19 C20 N4 168.6(4) . . . . ?
C18 C19 C20 C21 -12.9(6) . . . . ?
C19 N3 C16 C14 -177.1(5) . . . . ?
C19 N3 C16 C17 0.0(5) . . . . ?
C19 N3 C65 C78 -91.0(7) . . . . ?
C19 C18 C23 N1 -178.5(4) . . . . ?
C19 C18 C23 C22 3.1(6) . . . . ?
C19 C20 C21 C22 10.3(6) . . . . ?
C19 C20 C21 C30 -175.6(4) . . . . ?
C20 N4 C31 C30 0.2(5) . . . . ?
C20 N4 C31 C32 -179.6(5) . . . . ?
C20 N4 C61 C62 -97.6(5) . . . . ?
C20 C21 C22 N2 175.8(4) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C20 C21 C30 S2 177.1(4) . . . . ?
C20 C21 C30 C31 -3.0(5) . . . . ?
C21 C22 C23 N1 175.6(4) . . . . ?
C21 C22 C23 C18 -6.1(6) . . . . ?
C21 C30 C31 N4 1.8(5) . . . . ?
C21 C30 C31 C32 -178.4(4) . . . . ?
C22 N2 C24 C25 0.1(6) . . . . ?
C22 N2 C24 C29 179.6(4) . . . . ?
C22 C21 C30 S2 -9.4(8) . . . . ?
C22 C21 C30 C31 170.5(4) . . . . ?
C23 N1 C25 C24 2.6(6) . . . . ?
C23 N1 C25 C26 -176.5(4) . . . . ?
C23 C18 C19 N3 -175.5(4) . . . . ?
C23 C18 C19 C20 6.6(6) . . . . ?
C24 N2 C22 C21 -174.9(4) . . . . ?
C24 N2 C22 C23 1.3(6) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C25 N1 C23 C18 -179.5(4) . . . . ?
C25 N1 C23 C22 -1.3(6) . . . . ?
C25 C24 C29 C28 2.1(6) . . . . ?
C25 C26 C27 C28 2.9(8) . . . . ?
C25 C26 C27 I2 -168.6(4) . . . . ?
C25 C26 C27 I2A 177.9(5) . . . . ?
C26 C27 C28 I1 176.8(4) . . . . ?
C26 C27 C28 C29 -3.4(8) . . . . ?
C27 C28 C29 C24 0.8(7) . . . . ?
C29 C24 C25 N1 178.3(4) . . . . ?
C29 C24 C25 C26 -2.5(6) . . . . ?
C30 S2 C33 C32 -0.2(3) . . . . ?
C30 S2 C33 C34 177.8(5) . . . . ?
C30 C21 C22 N2 3.3(7) . . . . ?
C30 C21 C22 C23 -173.0(4) . . . . ?
C30 C31 C32 S1 179.7(4) . . . . ?
C30 C31 C32 C33 -1.7(5) . . . . ?
C31 N4 C20 C19 176.5(4) . . . . ?
C31 N4 C20 C21 -2.1(5) . . . . ?
C31 N4 C61 C62 59.0(6) . . . . ?
C31 C32 C33 S2 1.1(5) . . . . ?
C31 C32 C33 C34 -177.3(4) . . . . ?
C32 S1 C35 C34 1.1(3) . . . . ?
C32 S1 C35 C36 -176.4(4) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C32 C33 C34 C92 -178.8(4) . . . . ?
C33 S2 C30 C21 179.2(5) . . . . ?
C33 S2 C30 C31 -0.7(3) . . . . ?
C33 C34 C35 S1 -0.4(5) . . . . ?
C33 C34 C35 C36 177.2(4) . . . . ?
C33 C34 C92 C93 97.2(9) . . . . ?
C33 C34 C92 C93A 79.1(10) . . . . ?
C34 C35 C36 C37 -177.3(5) . . . . ?
C35 S1 C32 C31 177.0(5) . . . . ?
C35 S1 C32 C33 -1.5(3) . . . . ?
C35 C34 C92 C93 -80.6(9) . . . . ?
C35 C34 C92 C93A -98.6(10) . . . . ?
C35 C36 C37 C38 -7.0(9) . . . . ?
C35 C36 C37 C41 176.0(5) . . . . ?
C36 C37 C38 O2 5.3(9) . . . . ?
C36 C37 C38 C39 -176.1(5) . . . . ?
C36 C37 C41 C40 173.9(5) . . . . ?
C36 C37 C41 C46 -10.0(9) . . . . ?
C37 C38 C39 C40 1.4(6) . . . . ?
C37 C38 C39 C45 -177.9(5) . . . . ?
C37 C41 C46 C47 -3.3(10) . . . . ?
C37 C41 C46 C48 -179.1(5) . . . . ?
C38 C37 C41 C40 -3.6(5) . . . . ?
C38 C37 C41 C46 172.5(5) . . . . ?
C38 C39 C40 C41 -3.7(6) . . . . ?
C38 C39 C40 C42 178.5(5) . . . . ?
C38 C39 C45 C44 179.1(6) . . . . ?
C39 C40 C41 C37 4.6(6) . . . . ?
C39 C40 C41 C46 -171.6(5) . . . . ?
C39 C40 C42 C43 2.1(8) . . . . ?
C40 C39 C45 C44 -0.1(9) . . . . ?
C40 C41 C46 C47 172.1(7) . . . . ?
C40 C41 C46 C48 -3.6(9) . . . . ?
C40 C42 C43 F1 179.4(5) . . . . ?
C40 C42 C43 C44 0.1(9) . . . . ?
C41 C37 C38 O2 -177.2(6) . . . . ?
C41 C37 C38 C39 1.5(6) . . . . ?
C41 C40 C42 C43 -175.1(5) . . . . ?
C42 C40 C41 C37 -178.0(5) . . . . ?
C42 C40 C41 C46 5.8(9) . . . . ?
C42 C43 C44 F2 178.4(6) . . . . ?
C42 C43 C44 C45 -2.4(10) . . . . ?
C43 C44 C45 C39 2.3(9) . . . . ?
C45 C39 C40 C41 175.6(5) . . . . ?
C45 C39 C40 C42 -2.2(8) . . . . ?
C49 C50 C51 C52 0.0(8) . . . . ?
C50 C49 C54 C53 1.0(8) . . . . ?
C50 C51 C52 C53 0.4(7) . . . . ?
C50 C51 C52 C55 180.0(5) . . . . ?
C51 C52 C53 C54 -0.1(7) . . . . ?
C51 C52 C53 C57 178.4(4) . . . . ?
C51 C52 C55 C56 178.8(5) . . . . ?
C51 C52 C55 C58 -1.9(8) . . . . ?
C52 C53 C54 C49 -0.6(8) . . . . ?
C52 C53 C57 O1 -177.0(5) . . . . ?
C52 C53 C57 C56 3.5(5) . . . . ?
C52 C55 C56 C016 -174.1(4) . . . . ?
C52 C55 C56 C57 3.7(5) . . . . ?
C52 C55 C58 C59 3.7(9) . . . . ?
C52 C55 C58 C60 -175.2(5) . . . . ?
C53 C52 C55 C56 -1.6(5) . . . . ?
C53 C52 C55 C58 177.7(5) . . . . ?
C54 C49 C50 F4 179.9(5) . . . . ?
C54 C49 C50 C51 -0.7(9) . . . . ?
C54 C53 C57 O1 1.4(9) . . . . ?
C54 C53 C57 C56 -178.1(5) . . . . ?
C55 C52 C53 C54 -179.8(5) . . . . ?
C55 C52 C53 C57 -1.2(5) . . . . ?
C55 C56 C57 O1 176.1(5) . . . . ?
C55 C56 C57 C53 -4.4(5) . . . . ?
C56 C55 C58 C59 -177.2(5) . . . . ?
C56 C55 C58 C60 3.9(9) . . . . ?
C57 C53 C54 C49 -178.9(5) . . . . ?
C58 C55 C56 C016 6.7(8) . . . . ?
C58 C55 C56 C57 -175.5(5) . . . . ?
C62 C63 C64 C02B 176.1(9) . . . . ?
C62 C71 C72 C73 -166.9(8) . . . . ?
C63 C62 C71 C72 66.2(10) . . . . ?
C63 C62 C61 N4 -176.4(4) . . . . ?
C64 C02B C66 C67 -173.1(13) . . . . ?
C66 C02B C64 C63 -177.8(12) . . . . ?
C66 C67 C68 C69 -177.1(17) . . . . ?
C67 C68 C69 C70 169.7(19) . . . . ?
C71 C62 C63 C64 -173.9(8) . . . . ?
C71 C62 C61 N4 59.5(6) . . . . ?
C71 C72 C73 C74 -174.1(10) . . . . ?
C72 C73 C74 C75 177.2(13) . . . . ?
C73 C74 C75 C76 176.7(19) . . . . ?
C78 C02H C85 C86 91.1(13) . . . . ?
C78 C79 C80 C81 138.8(12) . . . . ?
C79 C78 C65 N3 169.3(6) . . . . ?
C79 C80 C81 C82 -132.0(14) . . . . ?
C80 C81 C82 C83 -74.8(13) . . . . ?
C81 C82 C83 C84 -123.7(17) . . . . ?
C85 C02H C78 C79 80.2(11) . . . . ?
C85 C02H C78 C65 -150.4(8) . . . . ?
C85 C86 C87 C88 162.4(17) . . . . ?
C86 C87 C88 C89 133(2) . . . . ?
C87 C88 C89 C90 155(2) . . . . ?
C88 C89 C90 C91 142(3) . . . . ?
I2 C27 C28 I1 -12.1(6) . . . . ?
I2 C27 C28 C29 167.8(4) . . . . ?
C93 C94 C95 C96A -135(3) . . . . ?
C94 C93 C92 C34 179.5(16) . . . . ?
C94 C95 C96A C97 -74(4) . . . . ?
C95A C96 C97A C98 175(2) . . . . ?
C96 C95A C94A C93A -158(2) . . . . ?
I2A C27 C28 I1 2.0(7) . . . . ?
I2A C27 C28 C29 -178.1(5) . . . . ?
C96A C97 C98A C99 168.6(15) . . . . ?
C97A C98 C99A C98 -167(4) . . . 2_465 ?
C97A C98 C99A C99A -167(4) . . . 2_465 ?
C98A C97 C96A C95 -147.3(19) . . . . ?
C99A C98 C97A C96 -179.1(18) . . . . ?
C99A C98 C97A C96 166(3) 2_465 . . . ?
C99A C98 C99A C98 -0.005(9) 2_465 . . 2_465 ?
C92 C34 C35 S1 177.5(4) . . . . ?
C92 C34 C35 C36 -4.8(7) . . . . ?
C92 C93 C94 C95 173(2) . . . . ?
C92 C93A C94A C95A -168.2(18) . . . . ?
C94A C95A C96 C97A 169(2) . . . . ?
C94A C93A C92 C34 156.4(14) . . . . ?
C65 N3 C16 C14 27.7(7) . . . . ?
C65 N3 C16 C17 -155.2(4) . . . . ?
C65 N3 C19 C18 152.0(4) . . . . ?
C65 N3 C19 C20 -30.6(7) . . . . ?
C65 C78 C79 C80 80.0(11) . . . . ?
C61 N4 C20 C19 -24.6(8) . . . . ?
C61 N4 C20 C21 156.8(4) . . . . ?
C61 N4 C31 C30 -161.1(4) . . . . ?
C61 N4 C31 C32 19.1(7) . . . . ?
C61 C62 C63 C64 64.0(10) . . . . ?
C61 C62 C71 C72 -171.2(7) . . . . ?

_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 -0.141 0.085 0.652 139.8 33.7 ?
2 0.141 0.915 0.348 139.8 32.5 ?
3 0.135 0.798 0.658 15.5 0.0 ?
4 0.533 0.177 0.828 57.5 7.1 ?
5 0.467 0.823 0.172 57.5 4.8 ?
6 0.865 0.202 0.342 15.5 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
