# Supplementary Information (SI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_240517lulgpz143782_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2375434'
loop_
_audit_author_name
_audit_author_address
CH-Bzq
;Nankai University
China
;
_audit_update_record             
;
2024-08-03 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_audit_creation_date             2024-05-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H155 F4 N9 O2 S4'
_chemical_formula_sum            'C126 H155 F4 N9 O2 S4'
_chemical_formula_weight         2031.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.182(3)
_cell_length_b                   19.052(4)
_cell_length_c                   19.726(4)
_cell_angle_alpha                104.389(9)
_cell_angle_beta                 108.549(9)
_cell_angle_gamma                92.542(9)
_cell_volume                     5876(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      55.18
_cell_measurement_theta_min      3.17
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1494 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.6768.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63726
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.907
_diffrn_reflns_theta_min         2.139
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE MetalJet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9952
_reflns_number_total             21015
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1308
_refine_ls_number_reflns         21015
_refine_ls_number_restraints     534
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.1323
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+13.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3177
_refine_ls_wR_factor_ref         0.3508
_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
 C90-C89 = C88-C89 = C88-C87 = C87-C86 = C86-C85 = C85-C84 = C84-C83 = C82-C83
 = C82-C81 = C81-C80 = C91-C80 = C92-C91 = C93-C92 = C94-C93 = C95-C94 = C96-
 C95 = C97-C96 = C98-C97 = C98-C99 = C100-C99 = C100-C101 = C101-C102
 1.5 with sigma of 0.01
 C64-C65 = C63-C64 = C62-C63 = C62-C61 = C61-C60 = C60-C59 = C59-C58 = C58-C57
 = C57-C56 = C56-C55 = C55-C15
 1.5 with sigma of 0.01
 C126-C125 = C124-C125 = C123-C124 = C123-C122 = C121-C122 = C121-C120 = C120-
 C119 = C119-C118 = C118-C117 = C117-C104 = C105-C104 = C106-C105 = C107-C106 =
 C108-C107 = C109-C108 = C109-C110 = C111-C110 = C111-C112 = C113-C112 = C114-
 C113 = C114-C115 = C116-C115
 1.5 with sigma of 0.01
 C52-C51 = C50-C51 = C49-C50 = C49-C48 = C47-C48 = C47-C46 = C46-C45 = C45-C44
 = C44-C43 = C43-C28
 1.5 with sigma of 0.01
 C63-C65
 2.5 with sigma of 0.01
 C88-C86
 2.5 with sigma of 0.01
 C90-C88
 2.5 with sigma of 0.01
 C100-C102
 2.5 with sigma of 0.01
 C86-C84
 2.5 with sigma of 0.01
 C101-C99
 2.5 with sigma of 0.01
 C87-C89
 2.5 with sigma of 0.01
 C100-C98
 2.5 with sigma of 0.01
 C85-C87
 2.5 with sigma of 0.01
 C99-C97
 2.5 with sigma of 0.01
 C96-C98
 2.5 with sigma of 0.01
 C120-C122
 2.5 with sigma of 0.01
 C126-C124
 2.5 with sigma of 0.01
 C121-C119
 2.5 with sigma of 0.01
 C124-C122
 2.5 with sigma of 0.01
 C113-C115
 2.5 with sigma of 0.01
 C108-C110
 2.5 with sigma of 0.01
 C112-C114
 2.5 with sigma of 0.01
 C125-C123
 2.5 with sigma of 0.01
 C113-C111
 2.5 with sigma of 0.01
 C123-C121
 2.5 with sigma of 0.01
 C110-C112
 2.5 with sigma of 0.01
 C111-C109
 2.5 with sigma of 0.01
 C120-C118
 2.5 with sigma of 0.01
 C116-C114
 2.5 with sigma of 0.01
 C59-C61
 2.5 with sigma of 0.01
 C59-C57
 2.5 with sigma of 0.01
 C62-C60
 2.5 with sigma of 0.01
 C60-C58
 2.5 with sigma of 0.01
 C64-C62
 2.5 with sigma of 0.01
 C58-C56
 2.5 with sigma of 0.01
 C61-C63
 2.5 with sigma of 0.01
 C46-C48
 2.5 with sigma of 0.01
 C49-C47
 2.5 with sigma of 0.01
 C50-C48
 2.5 with sigma of 0.01
 C47-C45
 2.5 with sigma of 0.01
 C43-C45
 2.5 with sigma of 0.01
 C46-C44
 2.5 with sigma of 0.01
 C50-C52
 2.5 with sigma of 0.01
 C51-C49
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C65 \\sim C60 \\sim C64 \\sim
C63 \\sim C62 \\sim C61: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C104 \\sim C105 \\sim C106 \\sim C117 \\sim C118 \\sim C119 \\sim C120 \\sim
C122 \\sim C121 \\sim C124 \\sim C125 \\sim C123 \\sim C126 \\sim C103 \\sim
C107 \\sim C108 \\sim C110 \\sim C109 \\sim C111 \\sim C112 \\sim C113 \\sim
C114 \\sim C115 \\sim C116: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C49 \\sim C50 \\sim C48 \\sim
C52 \\sim C51: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C80 \\sim C81 \\sim C91 \\sim C83 \\sim C82 \\sim C92 \\sim C93 \\sim C94 \\sim
C95 \\sim C84 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C101 \\sim C100
\\sim C102 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C125 \\sim C126: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C46 \\sim C47: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C51 \\sim C52: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C58 \\sim C59: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.014 within 2A
C70 \\sim C71: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C120 \\sim C121: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.014 within 2A
C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of 0.007 and sigma for
terminal atoms of 0.014 within 2A
C59 \\sim C60: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.014 within 2A
C64 \\sim C65: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102: within 2A
with sigma of 0.007 and sigma for terminal atoms of 0.014 within 2A
C120 \\sim C121 \\sim C122: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
4.a Riding coordinates:
 C115(H11Q,H11R), C59(H59A,H59B), C90(H90A,H90B,H90C), C102(H10Q,H10R,H10S),
 C65(H65A,H65B,H65C), C125(H12I,H12J), C52(H52A,H52B,H52C)
4.b Ternary CH refined with riding coordinates:
 C104(H104), C80(H80)
4.c Secondary CH2 refined with riding coordinates:
 C103(H10A,H10B), C79(H79A,H79B), C105(H10C,H10D), C43(H43A,H43B), C106(H10E,
 H10F), C55(H55A,H55B), C56(H56A,H56B), C117(H11A,H11B), C44(H44A,H44B),
 C81(H81A,H81B), C118(H11C,H11D), C107(H10G,H10H), C91(H91A,H91B), C57(H57A,
 H57B), C83(H83A,H83B), C82(H82A,H82B), C92(H92A,H92B), C108(H10I,H10J),
 C119(H11E,H11F), C93(H93A,H93B), C45(H45A,H45B), C94(H94A,H94B), C95(H95A,
 H95B), C84(H84A,H84B), C96(H96A,H96B), C120(H12A,H12B), C110(H11G,H11H),
 C58(H58A,H58B), C109(H10K,H10L), C111(H11I,H11J), C112(H11K,H11L), C46(H46A,
 H46B), C113(H11M,H11N), C114(H11O,H11P), C97(H97A,H97B), C47(H47A,H47B),
 C122(H12C,H12D), C85(H85A,H85B), C98(H98A,H98B), C86(H86A,H86B), C87(H87A,
 H87B), C49(H49A,H49B), C121(H12E,H12F), C88(H88A,H88B), C99(H99A,H99B),
 C89(H89A,H89B), C101(H10M,H10N), C100(H10O,H10P), C124(H12G,H12H), C123(H12K,
 H12L), C60(H60A,H60B), C64(H64A,H64B), C63(H63A,H63B), C62(H62A,H62B),
 C61(H61A,H61B), C50(H50A,H50B), C48(H48A,H48B), C51(H51A,H51B)
4.d Aromatic/amide H refined with riding coordinates:
 C30(H30), C78(H78), C70(H70), C13(H13), C3(H3), C77(H77), C35(H35), C76(H76),
 C38(H38), C9(H9), C73(H73), C72(H72), C71(H71)
4.e Idealised Me refined as rotating group:
 C116(H11S,H11T,H11U), C126(H12M,H12N,H12O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.72822(11) 0.48431(10) 0.05001(9) 0.0904(5) Uani 1 1 d . . . . .
S2 S 0.52913(11) 0.60355(11) 0.05761(10) 0.0963(5) Uani 1 1 d . . . . .
S4 S 0.54722(11) 0.33789(10) 0.45593(9) 0.0932(5) Uani 1 1 d . . . . .
S3 S 0.38259(11) 0.48538(11) 0.39150(10) 0.0957(5) Uani 1 1 d . . . . .
O2 O 0.6241(3) 0.2429(3) 0.5251(3) 0.1102(15) Uani 1 1 d . . . . .
O1 O 0.8623(3) 0.4369(3) 0.0205(3) 0.1026(14) Uani 1 1 d . . . . .
N3 N 0.6100(3) 0.4709(3) 0.1740(3) 0.0888(15) Uani 1 1 d . . . . .
F3 F 0.7829(4) 0.0664(3) 0.6780(3) 0.1444(17) Uani 1 1 d . . . . .
N4 N 0.5499(3) 0.4212(3) 0.3058(3) 0.0866(14) Uani 1 1 d . . . . .
F1 F 1.1019(3) 0.3213(3) -0.0665(3) 0.1540(19) Uani 1 1 d . . . . .
N6 N 0.3950(3) 0.6141(3) 0.1499(3) 0.0864(14) Uani 1 1 d . . . . .
F4 F 0.7032(3) 0.0705(3) 0.7736(3) 0.1479(18) Uani 1 1 d . . . . .
N5 N 0.3505(3) 0.5802(3) 0.2656(3) 0.0854(14) Uani 1 1 d . . . . .
F2 F 1.0961(3) 0.3795(3) -0.1774(3) 0.173(2) Uani 1 1 d . . . . .
C21 C 0.4356(4) 0.5692(4) 0.1876(3) 0.0867(18) Uani 1 1 d . . . . .
C66 C 0.3119(4) 0.6253(4) 0.2288(4) 0.0848(17) Uani 1 1 d . . . . .
N7 N 0.1370(4) 0.7369(3) 0.2319(4) 0.121(2) Uani 1 1 d . . . . .
C54 C 0.5469(4) 0.4884(4) 0.2050(3) 0.0867(18) Uani 1 1 d . . . . .
C22 C 0.4133(4) 0.5508(4) 0.2447(3) 0.0855(17) Uani 1 1 d . . . . .
C103 C 0.5919(4) 0.3558(4) 0.2918(4) 0.0951(18) Uani 1 1 d . U . . .
H10A H 0.597450 0.331947 0.331991 0.114 Uiso 1 1 calc R U . . .
H10B H 0.648420 0.371284 0.293371 0.114 Uiso 1 1 calc R U . . .
C20 C 0.5034(4) 0.5378(4) 0.1700(3) 0.0850(17) Uani 1 1 d . . . . .
C67 C 0.2445(4) 0.6605(4) 0.2511(4) 0.0889(18) Uani 1 1 d . . . . .
C31 C 0.5353(5) 0.2679(4) 0.5985(4) 0.094(2) Uani 1 1 d . . . . .
C53 C 0.5211(4) 0.4674(4) 0.2603(3) 0.0846(17) Uani 1 1 d . . . . .
C16 C 0.6119(4) 0.5684(4) 0.0353(3) 0.0896(18) Uani 1 1 d . . . . .
C17 C 0.6473(4) 0.5186(4) 0.0747(3) 0.0894(18) Uani 1 1 d . . . . .
C30 C 0.4867(4) 0.3154(4) 0.5682(3) 0.096(2) Uani 1 1 d . . . . .
H30 H 0.446212 0.328450 0.590816 0.115 Uiso 1 1 calc R U . . .
C14 C 0.7173(4) 0.5363(4) -0.0139(3) 0.0892(18) Uani 1 1 d . . . . .
C32 C 0.6003(5) 0.2346(4) 0.5756(4) 0.095(2) Uani 1 1 d . . . . .
C75 C 0.3335(4) 0.6423(4) 0.1702(4) 0.0860(17) Uani 1 1 d . . . . .
C78 C 0.1191(5) 0.7219(5) 0.2902(5) 0.112(2) Uani 1 1 d . . . . .
H78 H 0.075132 0.742923 0.303642 0.134 Uiso 1 1 calc R U . . .
N2 N 0.7277(6) 0.6268(5) -0.1968(4) 0.131(3) Uani 1 1 d . . . . .
C68 C 0.2016(4) 0.7057(4) 0.2117(4) 0.094(2) Uani 1 1 d . . . . .
C6 C 0.8264(4) 0.5009(4) -0.0746(3) 0.0885(19) Uani 1 1 d . . . . .
C18 C 0.6042(4) 0.5096(4) 0.1233(3) 0.0895(18) Uani 1 1 d . . . . .
N8 N 0.3623(5) 0.3398(6) 0.6752(5) 0.139(3) Uani 1 1 d . . . . .
C27 C 0.4349(4) 0.4234(4) 0.4363(3) 0.0872(18) Uani 1 1 d . . . . .
C33 C 0.6334(5) 0.1882(4) 0.6235(4) 0.096(2) Uani 1 1 d . . . . .
C26 C 0.4976(4) 0.3974(4) 0.4100(3) 0.0860(18) Uani 1 1 d . . . . .
C5 C 0.8719(4) 0.4521(4) -0.0332(4) 0.0919(19) Uani 1 1 d . . . . .
C29 C 0.4828(5) 0.3491(4) 0.5118(3) 0.0904(19) Uani 1 1 d . . . . .
C25 C 0.5032(4) 0.4271(4) 0.3526(3) 0.0875(18) Uani 1 1 d . . . . .
C15 C 0.6513(4) 0.5799(4) -0.0139(3) 0.0913(19) Uani 1 1 d D . . . .
C23 C 0.4571(4) 0.5015(4) 0.2803(3) 0.0863(18) Uani 1 1 d . . . . .
C104 C 0.5459(4) 0.3006(4) 0.2172(4) 0.1056(19) Uani 1 1 d D U . . .
H104 H 0.541115 0.326706 0.178177 0.127 Uiso 1 1 calc R U . . .
C4 C 0.9347(4) 0.4269(4) -0.0660(4) 0.094(2) Uani 1 1 d . . . . .
C19 C 0.5400(4) 0.5508(4) 0.1188(3) 0.0885(18) Uani 1 1 d . . . . .
C24 C 0.4472(4) 0.4753(4) 0.3375(3) 0.0877(18) Uani 1 1 d . . . . .
C70 C 0.1796(4) 0.7665(4) 0.1147(4) 0.0993(19) Uani 1 1 d . U . . .
H70 H 0.134992 0.786469 0.127818 0.119 Uiso 1 1 calc R U . . .
C13 C 0.7615(4) 0.5363(4) -0.0623(3) 0.0896(18) Uani 1 1 d . . . . .
H13 H 0.743086 0.567396 -0.093458 0.108 Uiso 1 1 calc R U . . .
C28 C 0.4254(4) 0.3963(4) 0.4928(3) 0.0919(19) Uani 1 1 d D . . . .
C79 C 0.6795(4) 0.4305(4) 0.1931(4) 0.103(2) Uani 1 1 d . . . . .
H79A H 0.697458 0.415019 0.149367 0.124 Uiso 1 1 calc R U . . .
H79B H 0.660050 0.385664 0.203115 0.124 Uiso 1 1 calc R U . . .
C42 C 0.4122(7) 0.3046(6) 0.6866(5) 0.115(3) Uani 1 1 d . . . . .
C3 C 0.9911(5) 0.3829(4) -0.0443(4) 0.105(2) Uani 1 1 d . . . . .
H3 H 0.993627 0.363943 -0.003520 0.126 Uiso 1 1 calc R U . . .
C77 C 0.1613(5) 0.6785(4) 0.3293(4) 0.106(2) Uani 1 1 d . . . . .
H77 H 0.147354 0.669606 0.369623 0.127 Uiso 1 1 calc R U . . .
C35 C 0.6158(6) 0.1507(5) 0.7252(4) 0.110(2) Uani 1 1 d . . . . .
H35 H 0.587489 0.150750 0.759449 0.132 Uiso 1 1 calc R U . . .
C10 C 0.8371(5) 0.5405(5) -0.1857(4) 0.106(2) Uani 1 1 d . . . . .
C34 C 0.5931(5) 0.1919(4) 0.6749(4) 0.0936(19) Uani 1 1 d . . . . .
C76 C 0.2245(4) 0.6473(4) 0.3102(4) 0.096(2) Uani 1 1 d . . . . .
H76 H 0.254645 0.616612 0.337375 0.115 Uiso 1 1 calc R U . . .
C7 C 0.8617(5) 0.5029(4) -0.1332(4) 0.096(2) Uani 1 1 d . . . . .
C8 C 0.9292(5) 0.4566(4) -0.1243(4) 0.099(2) Uani 1 1 d . . . . .
C105 C 0.4580(4) 0.2749(4) 0.2105(4) 0.111(2) Uani 1 1 d D U . . .
H10C H 0.431998 0.318580 0.226052 0.134 Uiso 1 1 calc R U . . .
H10D H 0.426542 0.251091 0.157321 0.134 Uiso 1 1 calc R U . . .
C74 C 0.2875(4) 0.6906(4) 0.1309(4) 0.0900(18) Uani 1 1 d . . . . .
C43 C 0.3597(4) 0.4154(5) 0.5270(4) 0.120(2) Uani 1 1 d D U . . .
H43A H 0.383566 0.421915 0.581240 0.144 Uiso 1 1 calc R U . . .
H43B H 0.342597 0.462637 0.519426 0.144 Uiso 1 1 calc R U . . .
C69 C 0.2223(4) 0.7216(4) 0.1506(4) 0.0943(19) Uani 1 1 d . . . . .
N9 N 0.4765(5) 0.2078(5) 0.8110(4) 0.153(3) Uani 1 1 d . . . . .
C106 C 0.4482(5) 0.2230(5) 0.2542(5) 0.127(2) Uani 1 1 d D U . . .
H10E H 0.487055 0.242320 0.305940 0.152 Uiso 1 1 calc R U . . .
H10F H 0.463762 0.175381 0.232419 0.152 Uiso 1 1 calc R U . . .
C38 C 0.6974(6) 0.1470(5) 0.6224(4) 0.113(2) Uani 1 1 d . . . . .
H38 H 0.724321 0.145981 0.586939 0.136 Uiso 1 1 calc R U . . .
C40 C 0.4755(6) 0.2575(5) 0.7007(4) 0.111(3) Uani 1 1 d . . . . .
C36 C 0.6778(7) 0.1111(5) 0.7252(5) 0.118(3) Uani 1 1 d . . . . .
C2 C 1.0453(5) 0.3662(6) -0.0832(6) 0.124(3) Uani 1 1 d . . . . .
C55 C 0.6297(5) 0.6360(4) -0.0562(4) 0.107(2) Uani 1 1 d D U . . .
H55A H 0.573186 0.647497 -0.059405 0.128 Uiso 1 1 calc R U . . .
H55B H 0.629755 0.615741 -0.107532 0.128 Uiso 1 1 calc R U . . .
C41 C 0.4773(5) 0.2294(5) 0.7628(5) 0.121(3) Uani 1 1 d . . . . .
N1 N 0.8965(6) 0.5264(5) -0.2929(4) 0.166(3) Uani 1 1 d . . . . .
C39 C 0.5312(5) 0.2399(4) 0.6612(4) 0.101(2) Uani 1 1 d . . . . .
C9 C 0.9868(6) 0.4409(5) -0.1619(5) 0.121(3) Uani 1 1 d . . . . .
H9 H 0.986639 0.461060 -0.201489 0.146 Uiso 1 1 calc R U . . .
C73 C 0.3089(5) 0.7083(4) 0.0737(4) 0.104(2) Uani 1 1 d . . . . .
H73 H 0.353324 0.688543 0.060014 0.125 Uiso 1 1 calc R U . . .
C11 C 0.8714(6) 0.5328(5) -0.2464(5) 0.126(3) Uani 1 1 d . . . . .
C56 C 0.6912(5) 0.7062(4) -0.0185(4) 0.127(2) Uani 1 1 d D U . . .
H56A H 0.747235 0.695172 -0.017673 0.153 Uiso 1 1 calc R U . . .
H56B H 0.675350 0.741963 -0.047660 0.153 Uiso 1 1 calc R U . . .
C37 C 0.7219(6) 0.1067(5) 0.6746(5) 0.118(3) Uani 1 1 d . . . . .
C72 C 0.2651(5) 0.7542(5) 0.0380(5) 0.120(3) Uani 1 1 d . . . . .
H72 H 0.278018 0.766681 -0.001277 0.144 Uiso 1 1 calc R U . . .
C1 C 1.0422(6) 0.3960(6) -0.1391(7) 0.131(3) Uani 1 1 d . . . . .
C117 C 0.5991(6) 0.2401(4) 0.2037(5) 0.137(2) Uani 1 1 d D U . . .
H11A H 0.605320 0.213541 0.241979 0.164 Uiso 1 1 calc R U . . .
H11B H 0.654941 0.262958 0.210633 0.164 Uiso 1 1 calc R U . . .
C80 C 0.7534(5) 0.4707(6) 0.2590(6) 0.156(3) Uani 1 1 d D U . . .
H80 H 0.737590 0.474921 0.304256 0.187 Uiso 1 1 calc R U . . .
C71 C 0.2005(5) 0.7828(5) 0.0606(5) 0.118(2) Uani 1 1 d . U . . .
H71 H 0.170343 0.815293 0.036016 0.142 Uiso 1 1 calc R U . . .
C44 C 0.2844(5) 0.3586(6) 0.4951(5) 0.167(3) Uani 1 1 d D U . . .
H44A H 0.300611 0.312991 0.507660 0.200 Uiso 1 1 calc R U . . .
H44B H 0.243529 0.375718 0.519174 0.200 Uiso 1 1 calc R U . . .
C81 C 0.7788(6) 0.5457(6) 0.2591(6) 0.171(3) Uani 1 1 d D U . . .
H81A H 0.729823 0.572115 0.250271 0.205 Uiso 1 1 calc R U . . .
H81B H 0.800734 0.543603 0.218009 0.205 Uiso 1 1 calc R U . . .
C118 C 0.5655(8) 0.1845(5) 0.1270(5) 0.176(3) Uani 1 1 d D U . . .
H11C H 0.601788 0.145617 0.126310 0.212 Uiso 1 1 calc R U . . .
H11D H 0.509880 0.161437 0.120569 0.212 Uiso 1 1 calc R U . . .
C107 C 0.3619(6) 0.2110(5) 0.2558(6) 0.156(3) Uani 1 1 d D U . . .
H10G H 0.323038 0.199619 0.203980 0.187 Uiso 1 1 calc R U . . .
H10H H 0.350147 0.257728 0.283685 0.187 Uiso 1 1 calc R U . . .
C91 C 0.8200(6) 0.4197(6) 0.2628(6) 0.174(3) Uani 1 1 d D U . . .
H91A H 0.866684 0.442171 0.309513 0.209 Uiso 1 1 calc R U . . .
H91B H 0.796683 0.373626 0.267890 0.209 Uiso 1 1 calc R U . . .
C57 C 0.6934(7) 0.7392(5) 0.0593(5) 0.174(3) Uani 1 1 d D U . . .
H57A H 0.636125 0.744843 0.058364 0.209 Uiso 1 1 calc R U . . .
H57B H 0.714146 0.704742 0.089068 0.209 Uiso 1 1 calc R U . . .
C83 C 0.8572(8) 0.6658(8) 0.3319(8) 0.236(5) Uani 1 1 d D U . . .
H83A H 0.864174 0.667468 0.284409 0.284 Uiso 1 1 calc R U . . .
H83B H 0.807200 0.688483 0.334734 0.284 Uiso 1 1 calc R U . . .
C82 C 0.8443(7) 0.5870(7) 0.3321(7) 0.198(4) Uani 1 1 d D U . . .
H82A H 0.826092 0.583714 0.374216 0.237 Uiso 1 1 calc R U . . .
H82B H 0.896777 0.565712 0.337758 0.237 Uiso 1 1 calc R U . . .
C92 C 0.8565(6) 0.3989(6) 0.2010(6) 0.171(3) Uani 1 1 d D U . . .
H92A H 0.810360 0.375681 0.154028 0.205 Uiso 1 1 calc R U . . .
H92B H 0.880166 0.444646 0.195481 0.205 Uiso 1 1 calc R U . . .
C108 C 0.3420(8) 0.1520(6) 0.2890(5) 0.187(3) Uani 1 1 d D U . . .
H10I H 0.281802 0.147508 0.280743 0.225 Uiso 1 1 calc R U . . .
H10J H 0.352870 0.105120 0.260602 0.225 Uiso 1 1 calc R U . . .
C119 C 0.5583(10) 0.2131(6) 0.0609(6) 0.226(4) Uani 1 1 d D U . . .
H11E H 0.521625 0.251708 0.060917 0.271 Uiso 1 1 calc R U . . .
H11F H 0.613738 0.236016 0.066769 0.271 Uiso 1 1 calc R U . . .
C93 C 0.9218(6) 0.3491(7) 0.2082(7) 0.186(4) Uani 1 1 d D U . . .
H93A H 0.898975 0.303418 0.214469 0.223 Uiso 1 1 calc R U . . .
H93B H 0.969015 0.372575 0.254214 0.223 Uiso 1 1 calc R U . . .
C45 C 0.2436(6) 0.3417(8) 0.4128(5) 0.220(4) Uani 1 1 d D U . . .
H45A H 0.283239 0.322640 0.388031 0.264 Uiso 1 1 calc R U . . .
H45B H 0.227904 0.387109 0.399491 0.264 Uiso 1 1 calc R U . . .
C94 C 0.9548(7) 0.3287(7) 0.1443(7) 0.197(4) Uani 1 1 d D U . . .
H94A H 0.907849 0.306814 0.097577 0.237 Uiso 1 1 calc R U . . .
H94B H 0.980952 0.373710 0.139435 0.237 Uiso 1 1 calc R U . . .
C95 C 1.0173(9) 0.2755(8) 0.1544(9) 0.238(5) Uani 1 1 d D U . . .
H95A H 1.065940 0.298846 0.199195 0.286 Uiso 1 1 calc R U . . .
H95B H 0.992350 0.232095 0.162916 0.286 Uiso 1 1 calc R U . . .
C84 C 0.9313(10) 0.7093(9) 0.3954(10) 0.303(6) Uani 1 1 d D U . . .
H84A H 0.980812 0.684042 0.397664 0.363 Uiso 1 1 calc R U . . .
H84B H 0.921358 0.716005 0.443179 0.363 Uiso 1 1 calc R U . . .
C96 C 1.0457(11) 0.2511(10) 0.0890(9) 0.291(5) Uani 1 1 d D U . . .
H96A H 0.998094 0.226068 0.043917 0.349 Uiso 1 1 calc R U . . .
H96B H 1.071136 0.293830 0.079743 0.349 Uiso 1 1 calc R U . . .
C120 C 0.5252(11) 0.1566(8) -0.0132(5) 0.303(5) Uani 1 1 d D U . . .
H12A H 0.465883 0.140971 -0.023555 0.363 Uiso 1 1 calc R U . . .
H12B H 0.528727 0.179798 -0.052001 0.363 Uiso 1 1 calc R U . . .
C110 C 0.3672(9) 0.0943(6) 0.3937(5) 0.218(4) Uani 1 1 d D U . . .
H11G H 0.306825 0.086423 0.383811 0.261 Uiso 1 1 calc R U . . .
H11H H 0.381436 0.051070 0.362449 0.261 Uiso 1 1 calc R U . . .
C58 C 0.7457(9) 0.8111(6) 0.0971(6) 0.251(5) Uani 1 1 d D U . . .
H58A H 0.718401 0.848402 0.074287 0.302 Uiso 1 1 calc R U . . .
H58B H 0.799686 0.808451 0.089228 0.302 Uiso 1 1 calc R U . . .
C109 C 0.3870(8) 0.1610(6) 0.3706(5) 0.207(4) Uani 1 1 d D U . . .
H10K H 0.371324 0.204238 0.400486 0.248 Uiso 1 1 calc R U . . .
H10L H 0.447478 0.169700 0.381004 0.248 Uiso 1 1 calc R U . . .
C12 C 0.7749(7) 0.5875(6) -0.1932(5) 0.111(3) Uani 1 1 d . . . . .
C111 C 0.4117(10) 0.0995(7) 0.4736(6) 0.252(5) Uani 1 1 d D U . . .
H11I H 0.399705 0.144005 0.505012 0.302 Uiso 1 1 calc R U . . .
H11J H 0.472109 0.104735 0.483086 0.302 Uiso 1 1 calc R U . . .
C112 C 0.3878(11) 0.0343(8) 0.4960(6) 0.287(5) Uani 1 1 d D U . . .
H11K H 0.400226 -0.010094 0.464774 0.345 Uiso 1 1 calc R U . . .
H11L H 0.327245 0.028810 0.485881 0.345 Uiso 1 1 calc R U . . .
C46 C 0.1659(7) 0.2848(9) 0.3850(8) 0.335(6) Uani 1 1 d D U . . .
H46A H 0.141724 0.272139 0.330025 0.402 Uiso 1 1 calc R U . . .
H46B H 0.180731 0.239706 0.399414 0.402 Uiso 1 1 calc R U . . .
C113 C 0.4316(13) 0.0392(9) 0.5767(7) 0.323(6) Uani 1 1 d D U . . .
H11M H 0.415810 0.081101 0.608300 0.388 Uiso 1 1 calc R U . . .
H11N H 0.492247 0.047945 0.588045 0.388 Uiso 1 1 calc R U . . .
C114 C 0.4100(14) -0.0304(8) 0.5949(7) 0.354(7) Uani 1 1 d D U . . .
H11O H 0.349269 -0.044741 0.573880 0.425 Uiso 1 1 calc R U . . .
H11P H 0.436090 -0.070178 0.571323 0.425 Uiso 1 1 calc R U . . .
C97 C 1.1075(12) 0.2001(10) 0.1061(9) 0.342(6) Uani 1 1 d D U . . .
H97A H 1.160455 0.229275 0.141450 0.410 Uiso 1 1 calc R U . . .
H97B H 1.088179 0.168030 0.131647 0.410 Uiso 1 1 calc R U . . .
C47 C 0.1040(8) 0.3171(10) 0.4193(11) 0.373(6) Uani 1 1 d D U . . .
H47A H 0.123938 0.318098 0.472519 0.447 Uiso 1 1 calc R U . . .
H47B H 0.103088 0.368470 0.417163 0.447 Uiso 1 1 calc R U . . .
C122 C 0.5490(10) 0.0429(9) -0.0964(9) 0.361(6) Uani 1 1 d D U . . .
H12C H 0.592667 0.055233 -0.115946 0.433 Uiso 1 1 calc R U . . .
H12D H 0.550374 -0.008430 -0.094249 0.433 Uiso 1 1 calc R U . . .
C115 C 0.4387(15) -0.0211(9) 0.6775(7) 0.377(8) Uani 1 1 d D U . . .
H11Q H 0.405822 0.018255 0.690285 0.452 Uiso 1 1 d R U . . .
H11R H 0.499682 -0.008735 0.700115 0.452 Uiso 1 1 d R U . . .
C85 C 0.9437(11) 0.7818(9) 0.3806(10) 0.369(7) Uani 1 1 d D U . . .
H85A H 0.895997 0.808214 0.383594 0.442 Uiso 1 1 calc R U . . .
H85B H 0.945038 0.773489 0.329437 0.442 Uiso 1 1 calc R U . . .
C98 C 1.1240(14) 0.1534(11) 0.0413(9) 0.393(6) Uani 1 1 d D U . . .
H98A H 1.136093 0.184515 0.011480 0.471 Uiso 1 1 calc R U . . .
H98B H 1.073584 0.118568 0.009393 0.471 Uiso 1 1 calc R U . . .
C86 C 1.0221(12) 0.8286(9) 0.4345(11) 0.426(8) Uani 1 1 d D U . . .
H86A H 1.021869 0.834716 0.485782 0.511 Uiso 1 1 calc R U . . .
H86B H 1.069837 0.803043 0.429773 0.511 Uiso 1 1 calc R U . . .
C87 C 1.0337(14) 0.9026(10) 0.4231(11) 0.469(9) Uani 1 1 d D U . . .
H87A H 0.983445 0.926222 0.422614 0.563 Uiso 1 1 calc R U . . .
H87B H 1.039926 0.896731 0.373819 0.563 Uiso 1 1 calc R U . . .
C116 C 0.4097(14) -0.0883(9) 0.6952(9) 0.424(11) Uani 1 1 d D U . . .
H11S H 0.349210 -0.099110 0.673108 0.636 Uiso 1 1 calc R U . . .
H11T H 0.426296 -0.079331 0.749254 0.636 Uiso 1 1 calc R U . . .
H11U H 0.434717 -0.129904 0.674592 0.636 Uiso 1 1 calc R U . . .
C49 C 0.0102(10) 0.1982(10) 0.3657(16) 0.492(8) Uani 1 1 d D U . . .
H49A H 0.052004 0.183127 0.405167 0.591 Uiso 1 1 calc R U . . .
H49B H 0.021861 0.179892 0.318826 0.591 Uiso 1 1 calc R U . . .
C121 C 0.5674(12) 0.0918(8) -0.0196(7) 0.336(5) Uani 1 1 d D U . . .
H12E H 0.552925 0.062645 0.010855 0.403 Uiso 1 1 calc R U . . .
H12F H 0.627902 0.107894 0.002256 0.403 Uiso 1 1 calc R U . . .
C88 C 1.1080(15) 0.9519(10) 0.4821(15) 0.509(10) Uani 1 1 d D U . . .
H88A H 1.159171 0.931355 0.479202 0.611 Uiso 1 1 calc R U . . .
H88B H 1.104915 0.954344 0.531894 0.611 Uiso 1 1 calc R U . . .
C99 C 1.1961(10) 0.1108(9) 0.0638(13) 0.436(7) Uani 1 1 d D U . . .
H99A H 1.239294 0.124855 0.044572 0.523 Uiso 1 1 calc R U . . .
H99B H 1.220346 0.124947 0.118838 0.523 Uiso 1 1 calc R U . . .
C89 C 1.1117(17) 1.0287(11) 0.4721(16) 0.531(11) Uani 1 1 d D U . . .
H89A H 1.116059 1.026202 0.422739 0.638 Uiso 1 1 calc R U . . .
H89B H 1.059832 1.048548 0.473633 0.638 Uiso 1 1 calc R U . . .
C59 C 0.7605(9) 0.8349(8) 0.1804(6) 0.314(5) Uani 1 1 d D U . . .
H59A H 0.705581 0.838667 0.186326 0.377 Uiso 1 1 d R U . . .
H59B H 0.774741 0.792507 0.200336 0.377 Uiso 1 1 d R U . . .
C101 C 1.2454(13) -0.0112(11) 0.0323(14) 0.480(8) Uani 1 1 d D U . . .
H10M H 1.264711 -0.031646 0.075345 0.576 Uiso 1 1 calc R U . . .
H10N H 1.292002 0.021831 0.033097 0.576 Uiso 1 1 calc R U . . .
C90 C 1.1849(16) 1.0799(10) 0.5321(16) 0.554(15) Uani 1 1 d D U . . .
H90A H 1.158270 1.118778 0.555122 0.831 Uiso 1 1 d R U . . .
H90B H 1.228260 1.101498 0.518132 0.831 Uiso 1 1 d R U . . .
H90C H 1.209630 1.052248 0.567592 0.831 Uiso 1 1 d R U . . .
C100 C 1.1733(12) 0.0306(9) 0.0366(14) 0.465(8) Uani 1 1 d D U . . .
H10O H 1.130486 0.018167 -0.013466 0.558 Uiso 1 1 calc R U . . .
H10P H 1.148563 0.014329 0.070087 0.558 Uiso 1 1 calc R U . . .
C102 C 1.2150(16) -0.0738(14) -0.0415(13) 0.533(12) Uani 1 1 d D U . . .
H10Q H 1.259902 -0.085653 -0.061107 0.799 Uiso 1 1 d R U . . .
H10R H 1.197573 -0.115063 -0.025797 0.799 Uiso 1 1 d R U . . .
H10S H 1.167903 -0.064273 -0.080227 0.799 Uiso 1 1 d R U . . .
C65 C 1.0406(15) 1.0230(12) 0.1235(15) 0.572(13) Uani 1 1 d D U . . .
H65A H 1.085751 1.063056 0.138647 0.858 Uiso 1 1 d R U . . .
H65B H 1.031691 0.994076 0.072477 0.858 Uiso 1 1 d R U . . .
H65C H 0.989761 1.043166 0.125987 0.858 Uiso 1 1 d R U . . .
C124 C 0.3954(10) 0.0109(13) -0.1378(11) 0.517(9) Uani 1 1 d D U . . .
H12G H 0.388571 0.038827 -0.090930 0.620 Uiso 1 1 calc R U . . .
H12H H 0.408129 -0.038103 -0.132652 0.620 Uiso 1 1 calc R U . . .
C125 C 0.3145(9) 0.0022(11) -0.2015(13) 0.563(11) Uani 1 1 d D U . . .
H12I H 0.325913 -0.014005 -0.248689 0.676 Uiso 1 1 d R U . . .
H12J H 0.290773 0.048765 -0.200419 0.676 Uiso 1 1 d R U . . .
C123 C 0.4668(10) 0.0493(10) -0.1485(7) 0.437(8) Uani 1 1 d D U . . .
H12K H 0.465242 0.028657 -0.200233 0.524 Uiso 1 1 calc R U . . .
H12L H 0.460307 0.101678 -0.141504 0.524 Uiso 1 1 calc R U . . .
C126 C 0.2527(14) -0.0587(14) -0.2039(14) 0.582(12) Uani 1 1 d D U . . .
H12M H 0.273851 -0.105630 -0.215064 0.873 Uiso 1 1 calc R U . . .
H12N H 0.199609 -0.060217 -0.242572 0.873 Uiso 1 1 calc R U . . .
H12O H 0.244892 -0.049692 -0.155488 0.873 Uiso 1 1 calc R U . . .
C60 C 0.8325(8) 0.8959(8) 0.2184(9) 0.377(6) Uani 1 1 d D U . . .
H60A H 0.833046 0.919816 0.269231 0.452 Uiso 1 1 calc R U . . .
H60B H 0.825033 0.933119 0.190393 0.452 Uiso 1 1 calc R U . . .
C64 C 1.0718(13) 0.9871(16) 0.1853(13) 0.545(12) Uani 1 1 d D U . . .
H64A H 1.077055 1.022010 0.233521 0.654 Uiso 1 1 calc R U . . .
H64B H 1.127204 0.973007 0.187872 0.654 Uiso 1 1 calc R U . . .
C63 C 1.0118(17) 0.9196(11) 0.1712(12) 0.525(11) Uani 1 1 d D U . . .
H63A H 1.039786 0.875284 0.164536 0.630 Uiso 1 1 calc R U . . .
H63B H 0.963824 0.914197 0.125405 0.630 Uiso 1 1 calc R U . . .
C62 C 0.9827(11) 0.9283(13) 0.2381(10) 0.503(9) Uani 1 1 d D U . . .
H62A H 1.029889 0.927543 0.282425 0.603 Uiso 1 1 calc R U . . .
H62B H 0.961924 0.976074 0.248691 0.603 Uiso 1 1 calc R U . . .
C61 C 0.9148(9) 0.8676(10) 0.2229(12) 0.452(8) Uani 1 1 d D U . . .
H61A H 0.930521 0.842989 0.263023 0.543 Uiso 1 1 calc R U . . .
H61B H 0.908488 0.831040 0.175400 0.543 Uiso 1 1 calc R U . . .
C50 C -0.0746(11) 0.1633(10) 0.3559(13) 0.528(9) Uani 1 1 d D U . . .
H50A H -0.086503 0.114563 0.319310 0.633 Uiso 1 1 calc R U . . .
H50B H -0.074079 0.155807 0.403893 0.633 Uiso 1 1 calc R U . . .
C48 C 0.0191(7) 0.2799(10) 0.3857(13) 0.440(7) Uani 1 1 d D U . . .
H48A H -0.008194 0.294807 0.340118 0.527 Uiso 1 1 calc R U . . .
H48B H -0.010915 0.297040 0.420752 0.527 Uiso 1 1 calc R U . . .
C52 C -0.2033(13) 0.2088(17) 0.3731(16) 0.588(12) Uani 1 1 d D U . . .
H52A H -0.231993 0.252192 0.377012 0.881 Uiso 1 1 d R U . . .
H52B H -0.176963 0.202662 0.422852 0.881 Uiso 1 1 d R U . . .
H52C H -0.243293 0.165552 0.341842 0.881 Uiso 1 1 d R U . . .
C51 C -0.1432(10) 0.2070(13) 0.3300(12) 0.567(11) Uani 1 1 d D U . . .
H51A H -0.173769 0.185120 0.276265 0.681 Uiso 1 1 calc R U . . .
H51B H -0.119273 0.257558 0.336972 0.681 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C17 1.717(7) . ?
S1 C14 1.758(6) . ?
S2 C16 1.732(7) . ?
S2 C19 1.726(6) . ?
S4 C26 1.714(7) . ?
S4 C29 1.780(6) . ?
S3 C27 1.759(7) . ?
S3 C24 1.753(6) . ?
O2 C32 1.233(8) . ?
O1 C5 1.222(7) . ?
N3 C54 1.418(8) . ?
N3 C18 1.366(7) . ?
N3 C79 1.448(8) . ?
F3 C37 1.321(10) . ?
N4 C103 1.478(8) . ?
N4 C53 1.403(8) . ?
N4 C25 1.393(7) . ?
F1 C2 1.340(10) . ?
N6 C21 1.345(8) . ?
N6 C75 1.334(8) . ?
F4 C36 1.354(9) . ?
N5 C66 1.327(8) . ?
N5 C22 1.366(8) . ?
F2 C1 1.371(10) . ?
C21 C22 1.414(8) . ?
C21 C20 1.433(9) . ?
C66 C67 1.494(9) . ?
C66 C75 1.424(9) . ?
N7 C78 1.373(10) . ?
N7 C68 1.402(9) . ?
C54 C20 1.406(9) . ?
C54 C53 1.435(8) . ?
C22 C23 1.414(9) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C104 1.521(9) . ?
C20 C19 1.410(8) . ?
C67 C68 1.382(9) . ?
C67 C76 1.391(9) . ?
C31 C30 1.376(10) . ?
C31 C32 1.448(10) . ?
C31 C39 1.481(9) . ?
C53 C23 1.414(8) . ?
C16 C17 1.411(9) . ?
C16 C15 1.400(8) . ?
C17 C18 1.422(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.402(9) . ?
C14 C15 1.435(9) . ?
C14 C13 1.396(8) . ?
C32 C33 1.455(10) . ?
C75 C74 1.451(9) . ?
C78 H78 0.9500 . ?
C78 C77 1.348(10) . ?
N2 C12 1.125(11) . ?
C68 C69 1.456(10) . ?
C6 C5 1.475(10) . ?
C6 C13 1.384(9) . ?
C6 C7 1.476(8) . ?
C18 C19 1.374(9) . ?
N8 C42 1.113(11) . ?
C27 C26 1.397(9) . ?
C27 C28 1.388(8) . ?
C33 C34 1.388(9) . ?
C33 C38 1.381(11) . ?
C26 C25 1.413(8) . ?
C5 C4 1.465(9) . ?
C29 C28 1.388(9) . ?
C25 C24 1.374(9) . ?
C15 C55 1.504(7) . ?
C23 C24 1.394(8) . ?
C104 H104 1.0000 . ?
C104 C105 1.520(7) . ?
C104 C117 1.527(7) . ?
C4 C3 1.346(10) . ?
C4 C8 1.381(10) . ?
C70 H70 0.9500 . ?
C70 C69 1.342(9) . ?
C70 C71 1.327(10) . ?
C13 H13 0.9500 . ?
C28 C43 1.504(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.502(11) . ?
C42 C40 1.444(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.384(11) . ?
C77 H77 0.9500 . ?
C77 C76 1.372(9) . ?
C35 H35 0.9500 . ?
C35 C34 1.386(10) . ?
C35 C36 1.333(11) . ?
C10 C7 1.371(10) . ?
C10 C11 1.474(10) . ?
C10 C12 1.420(12) . ?
C34 C39 1.438(10) . ?
C76 H76 0.9500 . ?
C7 C8 1.480(10) . ?
C8 C9 1.417(10) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C105 C106 1.500(7) . ?
C74 C69 1.404(9) . ?
C74 C73 1.402(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.503(7) . ?
N9 C41 1.129(9) . ?
C106 H10E 0.9900 . ?
C106 H10F 0.9900 . ?
C106 C107 1.503(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.405(11) . ?
C40 C41 1.447(10) . ?
C40 C39 1.418(11) . ?
C36 C37 1.422(12) . ?
C2 C1 1.350(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.530(7) . ?
N1 C11 1.115(9) . ?
C9 H9 0.9500 . ?
C9 C1 1.353(12) . ?
C73 H73 0.9500 . ?
C73 C72 1.362(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.494(7) . ?
C72 H72 0.9500 . ?
C72 C71 1.407(11) . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C117 C118 1.529(8) . ?
C80 H80 1.0000 . ?
C80 C81 1.474(8) . ?
C80 C91 1.529(8) . ?
C71 H71 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.491(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.513(8) . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
C118 C119 1.506(8) . ?
C107 H10G 0.9900 . ?
C107 H10H 0.9900 . ?
C107 C108 1.511(8) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.519(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.483(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C82 1.509(9) . ?
C83 C84 1.501(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.497(8) . ?
C108 H10I 0.9900 . ?
C108 H10J 0.9900 . ?
C108 C109 1.509(8) . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C119 C120 1.499(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.512(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.538(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.511(8) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.497(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.501(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.487(9) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.459(9) . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C110 C109 1.511(8) . ?
C110 C111 1.493(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.525(9) . ?
C109 H10K 0.9900 . ?
C109 H10L 0.9900 . ?
C111 H11I 0.9900 . ?
C111 H11J 0.9900 . ?
C111 C112 1.501(8) . ?
C112 H11K 0.9900 . ?
C112 H11L 0.9900 . ?
C112 C113 1.507(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.511(9) . ?
C113 H11M 0.9900 . ?
C113 H11N 0.9900 . ?
C113 C114 1.516(9) . ?
C114 H11O 0.9900 . ?
C114 H11P 0.9900 . ?
C114 C115 1.506(9) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.482(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.458(8) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C122 C121 1.494(9) . ?
C122 C123 1.489(9) . ?
C115 H11Q 0.9900 . ?
C115 H11R 0.9899 . ?
C115 C116 1.511(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.501(9) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.520(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.497(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.508(10) . ?
C116 H11S 0.9800 . ?
C116 H11T 0.9800 . ?
C116 H11U 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.508(9) . ?
C49 C48 1.495(9) . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.526(10) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.477(10) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.517(9) . ?
C59 H59A 0.9903 . ?
C59 H59B 0.9899 . ?
C59 C60 1.515(9) . ?
C101 H10M 0.9900 . ?
C101 H10N 0.9900 . ?
C101 C100 1.515(10) . ?
C101 C102 1.553(10) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9802 . ?
C90 H90C 0.9801 . ?
C100 H10O 0.9900 . ?
C100 H10P 0.9900 . ?
C102 H10Q 0.9799 . ?
C102 H10R 0.9803 . ?
C102 H10S 0.9798 . ?
C65 H65A 0.9801 . ?
C65 H65B 0.9799 . ?
C65 H65C 0.9802 . ?
C65 C64 1.507(10) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C124 C125 1.518(10) . ?
C124 C123 1.499(10) . ?
C125 H12I 0.9901 . ?
C125 H12J 0.9901 . ?
C125 C126 1.520(10) . ?
C123 H12K 0.9900 . ?
C123 H12L 0.9900 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.519(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.522(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.529(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.508(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.503(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C52 H52A 0.9801 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9797 . ?
C52 C51 1.528(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 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
C17 S1 C14 91.5(3) . . ?
C19 S2 C16 89.1(3) . . ?
C26 S4 C29 90.6(3) . . ?
C24 S3 C27 88.7(3) . . ?
C54 N3 C79 132.6(5) . . ?
C18 N3 C54 107.3(5) . . ?
C18 N3 C79 119.5(5) . . ?
C53 N4 C103 129.4(5) . . ?
C25 N4 C103 119.4(5) . . ?
C25 N4 C53 106.6(5) . . ?
C75 N6 C21 116.8(6) . . ?
C66 N5 C22 116.4(5) . . ?
N6 C21 C22 122.1(6) . . ?
N6 C21 C20 120.1(6) . . ?
C22 C21 C20 117.8(6) . . ?
N5 C66 C67 118.4(6) . . ?
N5 C66 C75 122.4(6) . . ?
C75 C66 C67 119.2(7) . . ?
C78 N7 C68 118.8(7) . . ?
N3 C54 C53 134.8(6) . . ?
C20 C54 N3 106.9(5) . . ?
C20 C54 C53 118.3(6) . . ?
N5 C22 C21 120.9(6) . . ?
N5 C22 C23 120.2(6) . . ?
C21 C22 C23 118.9(6) . . ?
N4 C103 H10A 109.0 . . ?
N4 C103 H10B 109.0 . . ?
N4 C103 C104 112.9(5) . . ?
H10A C103 H10B 107.8 . . ?
C104 C103 H10A 109.0 . . ?
C104 C103 H10B 109.0 . . ?
C54 C20 C21 123.4(6) . . ?
C54 C20 C19 108.2(6) . . ?
C19 C20 C21 128.4(6) . . ?
C68 C67 C66 119.2(7) . . ?
C68 C67 C76 120.5(7) . . ?
C76 C67 C66 120.3(7) . . ?
C30 C31 C32 127.2(6) . . ?
C30 C31 C39 126.9(7) . . ?
C32 C31 C39 105.9(7) . . ?
N4 C53 C54 133.5(6) . . ?
N4 C53 C23 108.4(5) . . ?
C23 C53 C54 118.0(6) . . ?
C17 C16 S2 114.1(5) . . ?
C15 C16 S2 132.8(5) . . ?
C15 C16 C17 113.2(6) . . ?
C16 C17 S1 112.5(5) . . ?
C16 C17 C18 110.0(6) . . ?
C18 C17 S1 137.5(5) . . ?
C31 C30 H30 112.4 . . ?
C31 C30 C29 135.2(7) . . ?
C29 C30 H30 112.4 . . ?
C15 C14 S1 110.9(4) . . ?
C13 C14 S1 128.0(6) . . ?
C13 C14 C15 121.1(6) . . ?
O2 C32 C31 127.4(7) . . ?
O2 C32 C33 125.3(7) . . ?
C31 C32 C33 107.3(7) . . ?
N6 C75 C66 121.4(6) . . ?
N6 C75 C74 118.8(6) . . ?
C66 C75 C74 119.8(6) . . ?
N7 C78 H78 118.6 . . ?
C77 C78 N7 122.7(8) . . ?
C77 C78 H78 118.6 . . ?
N7 C68 C69 119.7(7) . . ?
C67 C68 N7 118.7(7) . . ?
C67 C68 C69 121.6(7) . . ?
C5 C6 C7 106.7(6) . . ?
C13 C6 C5 126.8(6) . . ?
C13 C6 C7 126.4(7) . . ?
N3 C18 C17 136.7(6) . . ?
N3 C18 C19 111.1(6) . . ?
C19 C18 C17 112.3(6) . . ?
C26 C27 S3 113.3(5) . . ?
C28 C27 S3 131.9(6) . . ?
C28 C27 C26 114.8(6) . . ?
C34 C33 C32 110.3(7) . . ?
C38 C33 C32 127.1(7) . . ?
C38 C33 C34 122.5(8) . . ?
C27 C26 S4 111.5(5) . . ?
C27 C26 C25 111.5(6) . . ?
C25 C26 S4 137.0(5) . . ?
O1 C5 C6 127.2(6) . . ?
O1 C5 C4 125.2(7) . . ?
C4 C5 C6 107.5(6) . . ?
C30 C29 S4 126.0(6) . . ?
C28 C29 S4 111.6(4) . . ?
C28 C29 C30 122.5(6) . . ?
N4 C25 C26 137.7(7) . . ?
C24 C25 N4 109.6(5) . . ?
C24 C25 C26 112.7(6) . . ?
C16 C15 C14 111.9(5) . . ?
C16 C15 C55 122.5(6) . . ?
C14 C15 C55 125.4(6) . . ?
C53 C23 C22 123.4(6) . . ?
C24 C23 C22 129.7(6) . . ?
C24 C23 C53 106.9(6) . . ?
C103 C104 H104 106.7 . . ?
C103 C104 C117 108.9(6) . . ?
C105 C104 C103 111.9(6) . . ?
C105 C104 H104 106.7 . . ?
C105 C104 C117 115.4(7) . . ?
C117 C104 H104 106.7 . . ?
C3 C4 C5 127.4(8) . . ?
C3 C4 C8 123.2(7) . . ?
C8 C4 C5 109.3(7) . . ?
C20 C19 S2 138.8(6) . . ?
C18 C19 S2 114.6(5) . . ?
C18 C19 C20 106.6(6) . . ?
C25 C24 S3 113.8(5) . . ?
C25 C24 C23 108.6(6) . . ?
C23 C24 S3 137.6(6) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C71 C70 C69 119.2(8) . . ?
C14 C13 H13 113.1 . . ?
C6 C13 C14 133.8(7) . . ?
C6 C13 H13 113.1 . . ?
C27 C28 C29 111.5(6) . . ?
C27 C28 C43 123.2(7) . . ?
C29 C28 C43 125.3(6) . . ?
N3 C79 H79A 108.3 . . ?
N3 C79 H79B 108.3 . . ?
N3 C79 C80 116.0(7) . . ?
H79A C79 H79B 107.4 . . ?
C80 C79 H79A 108.3 . . ?
C80 C79 H79B 108.3 . . ?
N8 C42 C40 178.7(11) . . ?
C4 C3 H3 121.0 . . ?
C4 C3 C2 117.9(9) . . ?
C2 C3 H3 121.0 . . ?
C78 C77 H77 120.4 . . ?
C78 C77 C76 119.3(8) . . ?
C76 C77 H77 120.4 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C36 C35 C34 119.4(8) . . ?
C7 C10 C11 122.0(9) . . ?
C7 C10 C12 127.3(7) . . ?
C12 C10 C11 110.5(7) . . ?
C33 C34 C39 108.0(7) . . ?
C35 C34 C33 118.8(8) . . ?
C35 C34 C39 133.2(8) . . ?
C67 C76 H76 120.0 . . ?
C77 C76 C67 120.0(7) . . ?
C77 C76 H76 120.0 . . ?
C6 C7 C8 106.6(6) . . ?
C10 C7 C6 126.8(8) . . ?
C10 C7 C8 126.7(7) . . ?
C4 C8 C7 109.8(7) . . ?
C4 C8 C9 118.2(8) . . ?
C9 C8 C7 132.0(8) . . ?
C104 C105 H10C 108.1 . . ?
C104 C105 H10D 108.1 . . ?
H10C C105 H10D 107.3 . . ?
C106 C105 C104 117.0(6) . . ?
C106 C105 H10C 108.1 . . ?
C106 C105 H10D 108.1 . . ?
C69 C74 C75 120.7(7) . . ?
C73 C74 C75 120.2(7) . . ?
C73 C74 C69 119.2(7) . . ?
C28 C43 H43A 108.9 . . ?
C28 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 C28 113.4(7) . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C70 C69 C68 119.4(7) . . ?
C70 C69 C74 121.1(7) . . ?
C74 C69 C68 119.6(7) . . ?
C105 C106 H10E 108.8 . . ?
C105 C106 H10F 108.8 . . ?
C105 C106 C107 113.6(7) . . ?
H10E C106 H10F 107.7 . . ?
C107 C106 H10E 108.8 . . ?
C107 C106 H10F 108.8 . . ?
C33 C38 H38 120.6 . . ?
C33 C38 C37 118.8(9) . . ?
C37 C38 H38 120.6 . . ?
C42 C40 C41 111.5(8) . . ?
C39 C40 C42 126.4(7) . . ?
C39 C40 C41 122.1(9) . . ?
F4 C36 C37 114.4(10) . . ?
C35 C36 F4 121.9(10) . . ?
C35 C36 C37 123.7(9) . . ?
F1 C2 C3 121.9(11) . . ?
F1 C2 C1 118.4(10) . . ?
C1 C2 C3 119.7(10) . . ?
C15 C55 H55A 109.4 . . ?
C15 C55 H55B 109.4 . . ?
C15 C55 C56 111.3(6) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
N9 C41 C40 178.0(11) . . ?
C34 C39 C31 108.5(7) . . ?
C40 C39 C31 125.7(8) . . ?
C40 C39 C34 125.9(7) . . ?
C8 C9 H9 121.5 . . ?
C1 C9 C8 117.0(9) . . ?
C1 C9 H9 121.5 . . ?
C74 C73 H73 120.5 . . ?
C72 C73 C74 119.0(8) . . ?
C72 C73 H73 120.5 . . ?
N1 C11 C10 179.1(11) . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C57 C56 C55 111.5(7) . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
F3 C37 C38 122.9(10) . . ?
F3 C37 C36 120.4(9) . . ?
C38 C37 C36 116.8(10) . . ?
C73 C72 H72 120.7 . . ?
C73 C72 C71 118.6(8) . . ?
C71 C72 H72 120.7 . . ?
C2 C1 F2 119.6(11) . . ?
C2 C1 C9 123.8(9) . . ?
C9 C1 F2 116.5(11) . . ?
C104 C117 H11A 108.5 . . ?
C104 C117 H11B 108.5 . . ?
C104 C117 C118 115.3(8) . . ?
H11A C117 H11B 107.5 . . ?
C118 C117 H11A 108.5 . . ?
C118 C117 H11B 108.5 . . ?
C79 C80 H80 106.8 . . ?
C79 C80 C91 105.6(8) . . ?
C81 C80 C79 114.3(8) . . ?
C81 C80 H80 106.8 . . ?
C81 C80 C91 115.8(9) . . ?
C91 C80 H80 106.8 . . ?
C70 C71 C72 122.9(8) . . ?
C70 C71 H71 118.5 . . ?
C72 C71 H71 118.5 . . ?
C43 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 C43 114.5(7) . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C80 C81 H81A 109.3 . . ?
C80 C81 H81B 109.3 . . ?
C80 C81 C82 111.5(10) . . ?
H81A C81 H81B 108.0 . . ?
C82 C81 H81A 109.3 . . ?
C82 C81 H81B 109.3 . . ?
C117 C118 H11C 108.1 . . ?
C117 C118 H11D 108.1 . . ?
H11C C118 H11D 107.3 . . ?
C119 C118 C117 116.9(8) . . ?
C119 C118 H11C 108.1 . . ?
C119 C118 H11D 108.1 . . ?
C106 C107 H10G 107.8 . . ?
C106 C107 H10H 107.8 . . ?
C106 C107 C108 118.1(9) . . ?
H10G C107 H10H 107.1 . . ?
C108 C107 H10G 107.8 . . ?
C108 C107 H10H 107.8 . . ?
C80 C91 H91A 107.0 . . ?
C80 C91 H91B 107.0 . . ?
H91A C91 H91B 106.8 . . ?
C92 C91 C80 121.1(9) . . ?
C92 C91 H91A 107.0 . . ?
C92 C91 H91B 107.0 . . ?
C56 C57 H57A 108.6 . . ?
C56 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 C56 114.6(7) . . ?
C58 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
H83A C83 H83B 107.8 . . ?
C82 C83 H83A 109.0 . . ?
C82 C83 H83B 109.0 . . ?
C84 C83 H83A 109.0 . . ?
C84 C83 H83B 109.0 . . ?
C84 C83 C82 112.8(12) . . ?
C81 C82 H82A 110.1 . . ?
C81 C82 H82B 110.1 . . ?
C83 C82 C81 108.0(11) . . ?
C83 C82 H82A 110.1 . . ?
C83 C82 H82B 110.1 . . ?
H82A C82 H82B 108.4 . . ?
C91 C92 H92A 107.7 . . ?
C91 C92 H92B 107.7 . . ?
H92A C92 H92B 107.1 . . ?
C93 C92 C91 118.6(9) . . ?
C93 C92 H92A 107.7 . . ?
C93 C92 H92B 107.7 . . ?
C107 C108 H10I 107.8 . . ?
C107 C108 H10J 107.8 . . ?
H10I C108 H10J 107.1 . . ?
C109 C108 C107 118.1(9) . . ?
C109 C108 H10I 107.8 . . ?
C109 C108 H10J 107.8 . . ?
C118 C119 H11E 108.5 . . ?
C118 C119 H11F 108.5 . . ?
H11E C119 H11F 107.5 . . ?
C120 C119 C118 115.0(8) . . ?
C120 C119 H11E 108.5 . . ?
C120 C119 H11F 108.5 . . ?
C92 C93 H93A 108.2 . . ?
C92 C93 H93B 108.2 . . ?
C92 C93 C94 116.4(9) . . ?
H93A C93 H93B 107.3 . . ?
C94 C93 H93A 108.2 . . ?
C94 C93 H93B 108.2 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C44 C45 C46 111.3(8) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C93 C94 H94A 109.0 . . ?
C93 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
C95 C94 C93 112.9(10) . . ?
C95 C94 H94A 109.0 . . ?
C95 C94 H94B 109.0 . . ?
C94 C95 H95A 108.9 . . ?
C94 C95 H95B 108.9 . . ?
H95A C95 H95B 107.7 . . ?
C96 C95 C94 113.3(11) . . ?
C96 C95 H95A 108.9 . . ?
C96 C95 H95B 108.9 . . ?
C83 C84 H84A 110.5 . . ?
C83 C84 H84B 110.5 . . ?
C83 C84 C85 106.3(13) . . ?
H84A C84 H84B 108.7 . . ?
C85 C84 H84A 110.5 . . ?
C85 C84 H84B 110.5 . . ?
C95 C96 H96A 110.1 . . ?
C95 C96 H96B 110.1 . . ?
H96A C96 H96B 108.4 . . ?
C97 C96 C95 108.1(12) . . ?
C97 C96 H96A 110.1 . . ?
C97 C96 H96B 110.1 . . ?
C119 C120 H12A 108.4 . . ?
C119 C120 H12B 108.4 . . ?
H12A C120 H12B 107.5 . . ?
C121 C120 C119 115.3(9) . . ?
C121 C120 H12A 108.4 . . ?
C121 C120 H12B 108.4 . . ?
H11G C110 H11H 107.6 . . ?
C109 C110 H11G 108.7 . . ?
C109 C110 H11H 108.7 . . ?
C111 C110 H11G 108.7 . . ?
C111 C110 H11H 108.7 . . ?
C111 C110 C109 114.2(7) . . ?
C57 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
C57 C58 C59 112.5(8) . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C108 C109 C110 111.9(7) . . ?
C108 C109 H10K 109.2 . . ?
C108 C109 H10L 109.2 . . ?
C110 C109 H10K 109.2 . . ?
C110 C109 H10L 109.2 . . ?
H10K C109 H10L 107.9 . . ?
N2 C12 C10 177.4(12) . . ?
C110 C111 H11I 109.0 . . ?
C110 C111 H11J 109.0 . . ?
C110 C111 C112 113.0(8) . . ?
H11I C111 H11J 107.8 . . ?
C112 C111 H11I 109.0 . . ?
C112 C111 H11J 109.0 . . ?
C111 C112 H11K 108.9 . . ?
C111 C112 H11L 108.9 . . ?
C111 C112 C113 113.6(8) . . ?
H11K C112 H11L 107.7 . . ?
C113 C112 H11K 108.9 . . ?
C113 C112 H11L 108.9 . . ?
C45 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C47 C46 C45 108.5(8) . . ?
C47 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
C112 C113 H11M 109.4 . . ?
C112 C113 H11N 109.4 . . ?
C112 C113 C114 111.4(8) . . ?
H11M C113 H11N 108.0 . . ?
C114 C113 H11M 109.4 . . ?
C114 C113 H11N 109.4 . . ?
C113 C114 H11O 109.2 . . ?
C113 C114 H11P 109.2 . . ?
H11O C114 H11P 107.9 . . ?
C115 C114 C113 112.1(9) . . ?
C115 C114 H11O 109.2 . . ?
C115 C114 H11P 109.2 . . ?
C96 C97 H97A 108.4 . . ?
C96 C97 H97B 108.4 . . ?
H97A C97 H97B 107.4 . . ?
C98 C97 C96 115.7(10) . . ?
C98 C97 H97A 108.4 . . ?
C98 C97 H97B 108.4 . . ?
C46 C47 H47A 108.2 . . ?
C46 C47 H47B 108.2 . . ?
H47A C47 H47B 107.3 . . ?
C48 C47 C46 116.5(9) . . ?
C48 C47 H47A 108.2 . . ?
C48 C47 H47B 108.2 . . ?
H12C C122 H12D 107.8 . . ?
C121 C122 H12C 109.1 . . ?
C121 C122 H12D 109.1 . . ?
C123 C122 H12C 109.1 . . ?
C123 C122 H12D 109.1 . . ?
C123 C122 C121 112.7(8) . . ?
C114 C115 H11Q 97.3 . . ?
C114 C115 H11R 111.4 . . ?
C114 C115 C116 111.5(9) . . ?
H11Q C115 H11R 116.3 . . ?
C116 C115 H11Q 109.0 . . ?
C116 C115 H11R 110.7 . . ?
C84 C85 H85A 109.0 . . ?
C84 C85 H85B 109.0 . . ?
C84 C85 C86 112.7(9) . . ?
H85A C85 H85B 107.8 . . ?
C86 C85 H85A 109.0 . . ?
C86 C85 H85B 109.0 . . ?
C97 C98 H98A 109.1 . . ?
C97 C98 H98B 109.1 . . ?
C97 C98 C99 112.6(10) . . ?
H98A C98 H98B 107.8 . . ?
C99 C98 H98A 109.1 . . ?
C99 C98 H98B 109.1 . . ?
C85 C86 H86A 108.8 . . ?
C85 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C87 C86 C85 113.6(10) . . ?
C87 C86 H86A 108.8 . . ?
C87 C86 H86B 108.8 . . ?
C86 C87 H87A 108.9 . . ?
C86 C87 H87B 108.9 . . ?
C86 C87 C88 113.2(10) . . ?
H87A C87 H87B 107.8 . . ?
C88 C87 H87A 108.9 . . ?
C88 C87 H87B 108.9 . . ?
C115 C116 H11S 109.5 . . ?
C115 C116 H11T 109.5 . . ?
C115 C116 H11U 109.5 . . ?
H11S C116 H11T 109.5 . . ?
H11S C116 H11U 109.5 . . ?
H11T C116 H11U 109.5 . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C48 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C48 C49 C50 113.5(9) . . ?
C120 C121 C122 116.4(8) . . ?
C120 C121 H12E 108.2 . . ?
C120 C121 H12F 108.2 . . ?
C122 C121 H12E 108.2 . . ?
C122 C121 H12F 108.2 . . ?
H12E C121 H12F 107.3 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 C89 110.9(10) . . ?
H88A C88 H88B 108.1 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C98 C99 H99A 108.7 . . ?
C98 C99 H99B 108.7 . . ?
H99A C99 H99B 107.6 . . ?
C100 C99 C98 114.0(10) . . ?
C100 C99 H99A 108.8 . . ?
C100 C99 H99B 108.7 . . ?
C88 C89 H89A 109.3 . . ?
C88 C89 H89B 109.2 . . ?
H89A C89 H89B 107.9 . . ?
C90 C89 C88 111.8(10) . . ?
C90 C89 H89A 109.3 . . ?
C90 C89 H89B 109.2 . . ?
C58 C59 H59A 107.1 . . ?
C58 C59 H59B 108.3 . . ?
H59A C59 H59B 99.0 . . ?
C60 C59 C58 109.4(9) . . ?
C60 C59 H59A 123.1 . . ?
C60 C59 H59B 108.9 . . ?
H10M C101 H10N 108.5 . . ?
C100 C101 H10M 110.1 . . ?
C100 C101 H10N 110.1 . . ?
C100 C101 C102 107.8(9) . . ?
C102 C101 H10M 110.1 . . ?
C102 C101 H10N 110.1 . . ?
C89 C90 H90A 102.6 . . ?
C89 C90 H90B 119.5 . . ?
C89 C90 H90C 105.8 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C99 C100 C101 114.0(10) . . ?
C99 C100 H10O 108.8 . . ?
C99 C100 H10P 108.8 . . ?
C101 C100 H10O 108.8 . . ?
C101 C100 H10P 108.8 . . ?
H10O C100 H10P 107.7 . . ?
C101 C102 H10Q 111.7 . . ?
C101 C102 H10R 102.6 . . ?
C101 C102 H10S 113.9 . . ?
H10Q C102 H10R 109.5 . . ?
H10Q C102 H10S 109.5 . . ?
H10R C102 H10S 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C65 H65A 100.5 . . ?
C64 C65 H65B 118.2 . . ?
C64 C65 H65C 109.2 . . ?
H12G C124 H12H 107.8 . . ?
C125 C124 H12G 109.0 . . ?
C125 C124 H12H 109.0 . . ?
C123 C124 H12G 109.0 . . ?
C123 C124 H12H 109.0 . . ?
C123 C124 C125 113.0(10) . . ?
C124 C125 H12I 107.9 . . ?
C124 C125 H12J 112.3 . . ?
C124 C125 C126 111.2(10) . . ?
H12I C125 H12J 108.0 . . ?
C126 C125 H12I 105.2 . . ?
C126 C125 H12J 111.9 . . ?
C122 C123 C124 113.5(10) . . ?
C122 C123 H12K 108.9 . . ?
C122 C123 H12L 108.9 . . ?
C124 C123 H12K 108.9 . . ?
C124 C123 H12L 108.9 . . ?
H12K C123 H12L 107.7 . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12N 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C59 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C59 C60 C61 111.6(9) . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 H60A 109.3 . . ?
C61 C60 H60B 109.3 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
C65 C64 C63 109.8(10) . . ?
H64A C64 H64B 108.2 . . ?
C63 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C64 C63 H63A 110.0 . . ?
C64 C63 H63B 110.0 . . ?
C64 C63 C62 108.4(10) . . ?
H63A C63 H63B 108.4 . . ?
C62 C63 H63A 110.0 . . ?
C62 C63 H63B 110.0 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C61 C62 C63 110.7(10) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C60 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
C62 C61 C60 111.9(10) . . ?
C62 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 C49 114.2(9) . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C47 C48 C49 115.6(9) . . ?
C47 C48 H48A 108.4 . . ?
C47 C48 H48B 108.4 . . ?
C49 C48 H48A 108.4 . . ?
C49 C48 H48B 108.4 . . ?
H48A C48 H48B 107.4 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 114.7 . . ?
C51 C52 H52B 112.5 . . ?
C51 C52 H52C 100.8 . . ?
C50 C51 C52 111.3(10) . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C17 C18 N3 2.5(14) . . . . ?
S1 C17 C18 C19 -177.9(6) . . . . ?
S1 C14 C15 C16 -1.4(8) . . . . ?
S1 C14 C15 C55 174.0(5) . . . . ?
S1 C14 C13 C6 -2.7(12) . . . . ?
S2 C16 C17 S1 179.2(4) . . . . ?
S2 C16 C17 C18 0.4(8) . . . . ?
S2 C16 C15 C14 -178.8(6) . . . . ?
S2 C16 C15 C55 5.6(11) . . . . ?
S4 C26 C25 N4 1.6(14) . . . . ?
S4 C26 C25 C24 -178.8(6) . . . . ?
S4 C29 C28 C27 -1.4(8) . . . . ?
S4 C29 C28 C43 177.5(5) . . . . ?
S3 C27 C26 S4 179.4(3) . . . . ?
S3 C27 C26 C25 -0.6(7) . . . . ?
S3 C27 C28 C29 -178.5(5) . . . . ?
S3 C27 C28 C43 2.6(11) . . . . ?
O2 C32 C33 C34 179.5(7) . . . . ?
O2 C32 C33 C38 1.4(12) . . . . ?
O1 C5 C4 C3 1.0(12) . . . . ?
O1 C5 C4 C8 -178.0(6) . . . . ?
N3 C54 C20 C21 -178.9(6) . . . . ?
N3 C54 C20 C19 -0.6(8) . . . . ?
N3 C54 C53 N4 0.7(13) . . . . ?
N3 C54 C53 C23 175.6(7) . . . . ?
N3 C18 C19 S2 178.6(5) . . . . ?
N3 C18 C19 C20 0.5(8) . . . . ?
N3 C79 C80 C81 -46.2(11) . . . . ?
N3 C79 C80 C91 -174.7(7) . . . . ?
N4 C103 C104 C105 -58.1(7) . . . . ?
N4 C103 C104 C117 173.0(6) . . . . ?
N4 C53 C23 C22 -179.0(6) . . . . ?
N4 C53 C23 C24 -0.4(7) . . . . ?
N4 C25 C24 S3 178.3(4) . . . . ?
N4 C25 C24 C23 -0.1(8) . . . . ?
F1 C2 C1 F2 0.5(13) . . . . ?
F1 C2 C1 C9 178.7(8) . . . . ?
N6 C21 C22 N5 -2.1(10) . . . . ?
N6 C21 C22 C23 178.0(6) . . . . ?
N6 C21 C20 C54 -177.6(6) . . . . ?
N6 C21 C20 C19 4.4(11) . . . . ?
N6 C75 C74 C69 -180.0(6) . . . . ?
N6 C75 C74 C73 -1.4(9) . . . . ?
F4 C36 C37 F3 -1.0(11) . . . . ?
F4 C36 C37 C38 179.2(6) . . . . ?
N5 C66 C67 C68 -177.8(6) . . . . ?
N5 C66 C67 C76 1.4(9) . . . . ?
N5 C66 C75 N6 -0.8(10) . . . . ?
N5 C66 C75 C74 178.5(6) . . . . ?
N5 C22 C23 C53 178.1(6) . . . . ?
N5 C22 C23 C24 -0.1(11) . . . . ?
C21 N6 C75 C66 -0.3(9) . . . . ?
C21 N6 C75 C74 -179.6(6) . . . . ?
C21 C22 C23 C53 -2.0(10) . . . . ?
C21 C22 C23 C24 179.8(7) . . . . ?
C21 C20 C19 S2 0.9(13) . . . . ?
C21 C20 C19 C18 178.3(7) . . . . ?
C66 N5 C22 C21 0.9(9) . . . . ?
C66 N5 C22 C23 -179.2(6) . . . . ?
C66 C67 C68 N7 178.3(6) . . . . ?
C66 C67 C68 C69 -2.0(10) . . . . ?
C66 C67 C76 C77 -178.5(6) . . . . ?
C66 C75 C74 C69 0.7(9) . . . . ?
C66 C75 C74 C73 179.3(6) . . . . ?
N7 C78 C77 C76 -0.5(12) . . . . ?
N7 C68 C69 C70 0.6(10) . . . . ?
N7 C68 C69 C74 179.5(6) . . . . ?
C54 N3 C18 C17 178.8(8) . . . . ?
C54 N3 C18 C19 -0.8(8) . . . . ?
C54 N3 C79 C80 -77.8(10) . . . . ?
C54 C20 C19 S2 -177.3(6) . . . . ?
C54 C20 C19 C18 0.1(8) . . . . ?
C54 C53 C23 C22 5.0(10) . . . . ?
C54 C53 C23 C24 -176.5(6) . . . . ?
C22 N5 C66 C67 -178.2(5) . . . . ?
C22 N5 C66 C75 0.4(9) . . . . ?
C22 C21 C20 C54 1.9(10) . . . . ?
C22 C21 C20 C19 -176.0(6) . . . . ?
C22 C23 C24 S3 0.9(13) . . . . ?
C22 C23 C24 C25 178.7(7) . . . . ?
C103 N4 C53 C54 -29.2(12) . . . . ?
C103 N4 C53 C23 155.6(6) . . . . ?
C103 N4 C25 C26 21.3(12) . . . . ?
C103 N4 C25 C24 -158.3(6) . . . . ?
C103 C104 C105 C106 -73.9(9) . . . . ?
C103 C104 C117 C118 -173.6(7) . . . . ?
C20 C21 C22 N5 178.4(6) . . . . ?
C20 C21 C22 C23 -1.5(9) . . . . ?
C20 C54 C53 N4 -179.2(7) . . . . ?
C20 C54 C53 C23 -4.4(9) . . . . ?
C67 C66 C75 N6 177.8(6) . . . . ?
C67 C66 C75 C74 -2.9(9) . . . . ?
C67 C68 C69 C70 -179.1(7) . . . . ?
C67 C68 C69 C74 -0.2(10) . . . . ?
C31 C30 C29 S4 0.7(12) . . . . ?
C31 C30 C29 C28 -179.8(8) . . . . ?
C31 C32 C33 C34 -0.6(8) . . . . ?
C31 C32 C33 C38 -178.7(7) . . . . ?
C53 N4 C103 C104 -51.3(9) . . . . ?
C53 N4 C25 C26 179.4(8) . . . . ?
C53 N4 C25 C24 -0.2(7) . . . . ?
C53 C54 C20 C21 1.1(10) . . . . ?
C53 C54 C20 C19 179.4(6) . . . . ?
C53 C23 C24 S3 -177.5(6) . . . . ?
C53 C23 C24 C25 0.3(8) . . . . ?
C16 S2 C19 C20 178.4(8) . . . . ?
C16 S2 C19 C18 1.2(6) . . . . ?
C16 C17 C18 N3 -179.2(8) . . . . ?
C16 C17 C18 C19 0.4(9) . . . . ?
C16 C15 C55 C56 99.1(8) . . . . ?
C17 S1 C14 C15 0.7(5) . . . . ?
C17 S1 C14 C13 -176.9(6) . . . . ?
C17 C16 C15 C14 1.6(9) . . . . ?
C17 C16 C15 C55 -173.9(6) . . . . ?
C17 C18 C19 S2 -1.2(8) . . . . ?
C17 C18 C19 C20 -179.3(6) . . . . ?
C30 C31 C32 O2 0.3(12) . . . . ?
C30 C31 C32 C33 -179.5(7) . . . . ?
C30 C31 C39 C34 -179.9(7) . . . . ?
C30 C31 C39 C40 0.3(11) . . . . ?
C30 C29 C28 C27 179.1(6) . . . . ?
C30 C29 C28 C43 -2.0(11) . . . . ?
C14 S1 C17 C16 0.2(6) . . . . ?
C14 S1 C17 C18 178.5(8) . . . . ?
C14 C15 C55 C56 -75.9(9) . . . . ?
C32 C31 C30 C29 -2.8(13) . . . . ?
C32 C31 C39 C34 0.5(7) . . . . ?
C32 C31 C39 C40 -179.3(7) . . . . ?
C32 C33 C34 C35 179.5(6) . . . . ?
C32 C33 C34 C39 1.0(8) . . . . ?
C32 C33 C38 C37 178.6(7) . . . . ?
C75 N6 C21 C22 1.7(9) . . . . ?
C75 N6 C21 C20 -178.8(6) . . . . ?
C75 C66 C67 C68 3.5(9) . . . . ?
C75 C66 C67 C76 -177.2(6) . . . . ?
C75 C74 C69 C68 0.9(10) . . . . ?
C75 C74 C69 C70 179.8(6) . . . . ?
C75 C74 C73 C72 -179.5(7) . . . . ?
C78 N7 C68 C67 0.4(10) . . . . ?
C78 N7 C68 C69 -179.3(6) . . . . ?
C78 C77 C76 C67 0.0(11) . . . . ?
C68 N7 C78 C77 0.3(11) . . . . ?
C68 C67 C76 C77 0.7(10) . . . . ?
C6 C5 C4 C3 178.4(7) . . . . ?
C6 C5 C4 C8 -0.6(7) . . . . ?
C6 C7 C8 C4 1.1(7) . . . . ?
C6 C7 C8 C9 -176.7(7) . . . . ?
C18 N3 C54 C20 0.9(7) . . . . ?
C18 N3 C54 C53 -179.1(7) . . . . ?
C18 N3 C79 C80 92.0(8) . . . . ?
C27 S3 C24 C25 0.9(5) . . . . ?
C27 S3 C24 C23 178.6(8) . . . . ?
C27 C26 C25 N4 -178.3(7) . . . . ?
C27 C26 C25 C24 1.3(8) . . . . ?
C27 C28 C43 C44 97.9(9) . . . . ?
C33 C34 C39 C31 -0.9(8) . . . . ?
C33 C34 C39 C40 178.9(7) . . . . ?
C33 C38 C37 F3 -179.3(7) . . . . ?
C33 C38 C37 C36 0.4(11) . . . . ?
C26 S4 C29 C30 -179.4(6) . . . . ?
C26 S4 C29 C28 1.1(5) . . . . ?
C26 C27 C28 C29 1.0(9) . . . . ?
C26 C27 C28 C43 -177.9(6) . . . . ?
C26 C25 C24 S3 -1.4(8) . . . . ?
C26 C25 C24 C23 -179.8(6) . . . . ?
C5 C6 C13 C14 -3.4(12) . . . . ?
C5 C6 C7 C10 178.7(7) . . . . ?
C5 C6 C7 C8 -1.4(7) . . . . ?
C5 C4 C3 C2 -179.7(7) . . . . ?
C5 C4 C8 C7 -0.3(8) . . . . ?
C5 C4 C8 C9 177.8(6) . . . . ?
C29 S4 C26 C27 -0.5(5) . . . . ?
C29 S4 C26 C25 179.5(8) . . . . ?
C29 C28 C43 C44 -80.8(9) . . . . ?
C25 N4 C103 C104 101.3(7) . . . . ?
C25 N4 C53 C54 175.6(7) . . . . ?
C25 N4 C53 C23 0.3(7) . . . . ?
C15 C16 C17 S1 -1.1(8) . . . . ?
C15 C16 C17 C18 -179.9(6) . . . . ?
C15 C14 C13 C6 180.0(7) . . . . ?
C15 C55 C56 C57 -59.1(10) . . . . ?
C104 C105 C106 C107 169.5(8) . . . . ?
C104 C117 C118 C119 63.3(13) . . . . ?
C4 C3 C2 F1 -178.3(7) . . . . ?
C4 C3 C2 C1 2.4(12) . . . . ?
C4 C8 C9 C1 1.7(11) . . . . ?
C19 S2 C16 C17 -0.9(6) . . . . ?
C19 S2 C16 C15 179.5(7) . . . . ?
C24 S3 C27 C26 -0.2(5) . . . . ?
C24 S3 C27 C28 179.4(7) . . . . ?
C13 C14 C15 C16 176.3(6) . . . . ?
C13 C14 C15 C55 -8.3(11) . . . . ?
C13 C6 C5 O1 -3.1(11) . . . . ?
C13 C6 C5 C4 179.6(6) . . . . ?
C13 C6 C7 C10 0.4(11) . . . . ?
C13 C6 C7 C8 -179.8(6) . . . . ?
C28 C27 C26 S4 -0.2(8) . . . . ?
C28 C27 C26 C25 179.8(6) . . . . ?
C28 C43 C44 C45 -56.8(13) . . . . ?
C79 N3 C54 C20 171.6(7) . . . . ?
C79 N3 C54 C53 -8.4(13) . . . . ?
C79 N3 C18 C17 6.6(12) . . . . ?
C79 N3 C18 C19 -173.0(6) . . . . ?
C79 C80 C81 C82 170.9(9) . . . . ?
C79 C80 C91 C92 64.4(13) . . . . ?
C42 C40 C39 C31 1.0(12) . . . . ?
C42 C40 C39 C34 -178.8(8) . . . . ?
C3 C4 C8 C7 -179.3(6) . . . . ?
C3 C4 C8 C9 -1.2(11) . . . . ?
C3 C2 C1 F2 179.8(7) . . . . ?
C3 C2 C1 C9 -1.9(15) . . . . ?
C35 C34 C39 C31 -179.2(7) . . . . ?
C35 C34 C39 C40 0.6(13) . . . . ?
C35 C36 C37 F3 179.8(8) . . . . ?
C35 C36 C37 C38 0.1(12) . . . . ?
C10 C7 C8 C4 -179.0(7) . . . . ?
C10 C7 C8 C9 3.1(12) . . . . ?
C34 C33 C38 C37 0.8(11) . . . . ?
C34 C35 C36 F4 179.3(6) . . . . ?
C34 C35 C36 C37 -1.6(13) . . . . ?
C76 C67 C68 N7 -0.9(10) . . . . ?
C76 C67 C68 C69 178.8(6) . . . . ?
C7 C6 C5 O1 178.6(6) . . . . ?
C7 C6 C5 C4 1.3(7) . . . . ?
C7 C6 C13 C14 174.6(7) . . . . ?
C7 C8 C9 C1 179.3(8) . . . . ?
C8 C4 C3 C2 -0.9(11) . . . . ?
C8 C9 C1 F2 178.1(6) . . . . ?
C8 C9 C1 C2 -0.2(14) . . . . ?
C105 C104 C117 C118 59.6(10) . . . . ?
C105 C106 C107 C108 171.7(9) . . . . ?
C74 C73 C72 C71 0.7(12) . . . . ?
C43 C44 C45 C46 -178.4(10) . . . . ?
C69 C70 C71 C72 0.9(12) . . . . ?
C69 C74 C73 C72 -0.9(11) . . . . ?
C106 C107 C108 C109 63.8(16) . . . . ?
C38 C33 C34 C35 -2.3(11) . . . . ?
C38 C33 C34 C39 179.1(7) . . . . ?
C36 C35 C34 C33 2.7(11) . . . . ?
C36 C35 C34 C39 -179.2(8) . . . . ?
C55 C56 C57 C58 -174.4(10) . . . . ?
C41 C40 C39 C31 -178.2(7) . . . . ?
C41 C40 C39 C34 2.1(12) . . . . ?
C39 C31 C30 C29 177.7(7) . . . . ?
C39 C31 C32 O2 179.9(7) . . . . ?
C39 C31 C32 C33 0.1(7) . . . . ?
C73 C74 C69 C68 -177.7(6) . . . . ?
C73 C74 C69 C70 1.1(10) . . . . ?
C73 C72 C71 C70 -0.7(13) . . . . ?
C11 C10 C7 C6 -173.9(7) . . . . ?
C11 C10 C7 C8 6.3(11) . . . . ?
C56 C57 C58 C59 -168.0(12) . . . . ?
C117 C104 C105 C106 51.4(10) . . . . ?
C117 C118 C119 C120 179.9(11) . . . . ?
C80 C81 C82 C83 -171.6(11) . . . . ?
C80 C91 C92 C93 179.7(10) . . . . ?
C71 C70 C69 C68 177.8(7) . . . . ?
C71 C70 C69 C74 -1.1(11) . . . . ?
C44 C45 C46 C47 63.0(18) . . . . ?
C81 C80 C91 C92 -63.2(15) . . . . ?
C118 C119 C120 C121 -52(2) . . . . ?
C107 C108 C109 C110 -174.1(12) . . . . ?
C91 C80 C81 C82 -65.9(13) . . . . ?
C91 C92 C93 C94 178.7(11) . . . . ?
C57 C58 C59 C60 163.7(12) . . . . ?
C83 C84 C85 C86 -172.9(17) . . . . ?
C82 C83 C84 C85 171.1(15) . . . . ?
C92 C93 C94 C95 -177.2(11) . . . . ?
C119 C120 C121 C122 -166.8(15) . . . . ?
C93 C94 C95 C96 176.0(14) . . . . ?
C45 C46 C47 C48 164.8(15) . . . . ?
C94 C95 C96 C97 179.2(15) . . . . ?
C95 C96 C97 C98 162.3(19) . . . . ?
C84 C83 C82 C81 -169.7(12) . . . . ?
C84 C85 C86 C87 -177(2) . . . . ?
C96 C97 C98 C99 171.9(17) . . . . ?
C110 C111 C112 C113 -179.4(17) . . . . ?
C58 C59 C60 C61 -73.4(19) . . . . ?
C109 C110 C111 C112 177.2(15) . . . . ?
C12 C10 C7 C6 2.7(13) . . . . ?
C12 C10 C7 C8 -177.1(8) . . . . ?
C111 C110 C109 C108 178.7(13) . . . . ?
C111 C112 C113 C114 -175.8(18) . . . . ?
C112 C113 C114 C115 -168(2) . . . . ?
C46 C47 C48 C49 42(3) . . . . ?
C113 C114 C115 C116 175(2) . . . . ?
C97 C98 C99 C100 119(2) . . . . ?
C85 C86 C87 C88 174(2) . . . . ?
C98 C99 C100 C101 157.7(18) . . . . ?
C86 C87 C88 C89 -174(3) . . . . ?
C87 C88 C89 C90 179(2) . . . . ?
C49 C50 C51 C52 -136(2) . . . . ?
C121 C122 C123 C124 -76(2) . . . . ?
C59 C60 C61 C62 162.4(13) . . . . ?
C102 C101 C100 C99 -138(3) . . . . ?
C65 C64 C63 C62 -122(3) . . . . ?
C125 C124 C123 C122 -166.5(17) . . . . ?
C123 C122 C121 C120 -25(3) . . . . ?
C123 C124 C125 C126 159(2) . . . . ?
C64 C63 C62 C61 172.6(18) . . . . ?
C63 C62 C61 C60 -113(2) . . . . ?
C50 C49 C48 C47 160.6(19) . . . . ?
C48 C49 C50 C51 29(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 0.069 0.163 0.385 212.5 15.1 ?
2 -0.069 -0.163 0.615 212.5 14.8 ?
3 0.000 0.500 0.500 394.4 55.3 ?
4 0.365 0.105 0.055 40.0 2.0 ?
5 0.635 0.895 0.945 40.0 1.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
_vrf_PLAT220_240517lulgpz143782_1_0m 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.9 Ratio
RESPONSE: This Level B alert results from the presence of highly flexible carbon 
chains. This gives rise to larger values of Ueq for the carbon atoms in the 
structure.
;
_vrf_PLAT340_240517lulgpz143782_1_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01656 Ang.
RESPONSE: The crystal does not diffract well at high angles, which 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_240517lulgpz143782_0m
_database_code_depnum_ccdc_archive 'CCDC 2375436'
loop_
_audit_author_name
_audit_author_address
'Jian Liu'
;Nankai University
China
;
_audit_update_record             
;
2024-08-03 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_audit_creation_date             2024-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C127 H156 Br F4 N9 O2 S4'
_chemical_formula_sum            'C127 H156 Br F4 N9 O2 S4'
_chemical_formula_weight         2124.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.430(5)
_cell_length_b                   18.929(5)
_cell_length_c                   19.665(5)
_cell_angle_alpha                104.767(8)
_cell_angle_beta                 108.463(9)
_cell_angle_gamma                91.368(8)
_cell_volume                     5912(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8287
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      49.11
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0818 after correction.
The Ratio of minimum to maximum transmission is 0.6783.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1370
_diffrn_reflns_av_unetI/netI     0.1682
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57113
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        52.981
_diffrn_reflns_theta_max         52.981
_diffrn_reflns_theta_min         2.144
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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                6093
_reflns_number_total             20251
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1312
_refine_ls_number_reflns         20251
_refine_ls_number_restraints     1169
_refine_ls_R_factor_all          0.2932
_refine_ls_R_factor_gt           0.1554
_refine_ls_restrained_S_all      1.293
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3485
_refine_ls_wR_factor_ref         0.4025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C127, N01X}
{N9, C00Q}
2. Restrained distances
 C80-C79 = C78-C79 = C77-C78 = C77-C76 = C75-C76 = C75-C74 = C74-C73 = C73-C72
 = C71-C72 = C71-C70 = C69-C70 = C69-C68 = C81-C68 = C82-C81 = C83-C82 = C84-
 C83 = C84-C85 = C85-C86 = C87-C86 = C87-C88 = C89-C88 = C90-C89
 1.5 with sigma of 0.01
 C64-C63 = C62-C63 = C62-C61 = C60-C61 = C60-C59 = C59-C58 = C58-C57 = C57-C56
 = C56-C55 = C55-C54 = C54-C13
 1.5 with sigma of 0.01
 C113-C114 = C113-C112 = C111-C112 = C111-C110 = C110-C109 = C108-C109 = C108-
 C107 = C106-C107 = C106-C105 = C104-C105 = C104-C103 = C103-C92
 1.5 with sigma of 0.01
 C101-C102 = C101-C100 = C100-C99 = C98-C99 = C98-C97 = C96-C97 = C96-C95 =
 C94-C93 = C93-C92
 1.5 with sigma of 0.01
 C94-C95
 1.5 with sigma of 0.01
 C41-C26 = C42-C41 = C43-C42 = C44-C43 = C45-C44 = C46-C45 = C47-C46 = C48-C47
 = C48-C49 = C49-C50 = C51-C50
 1.5 with sigma of 0.01
 C62-C64
 2.5 with sigma of 0.01
 C78-C80
 2.5 with sigma of 0.01
 C60-C62
 2.5 with sigma of 0.01
 C88-C90
 2.5 with sigma of 0.01
 C76-C78
 2.5 with sigma of 0.01
 C109-C107
 2.5 with sigma of 0.01
 C100-C102
 2.5 with sigma of 0.01
 C111-C109
 2.5 with sigma of 0.01
 C105-C103
 2.5 with sigma of 0.01
 C107-C105
 2.5 with sigma of 0.01
 C98-C100
 2.5 with sigma of 0.01
 C113-C111
 2.5 with sigma of 0.01
 C99-C97
 2.5 with sigma of 0.01
 C110-C112
 2.5 with sigma of 0.01
 C101-C99
 2.5 with sigma of 0.01
 C108-C110
 2.5 with sigma of 0.01
 C97-C95
 2.5 with sigma of 0.01
 C106-C108
 2.5 with sigma of 0.01
 C94-C96
 2.5 with sigma of 0.01
 C104-C106
 2.5 with sigma of 0.01
 C95-C93
 2.5 with sigma of 0.01
 C94-C104
 2.5 with sigma of 0.01
 C92-C94
 2.5 with sigma of 0.01
 C96-C98
 2.5 with sigma of 0.01
 C112-C114
 2.5 with sigma of 0.01
 C68-C82
 2.5 with sigma of 0.01
 C84-C86
 2.5 with sigma of 0.01
 C79-C77
 2.5 with sigma of 0.01
 C82-C84
 2.5 with sigma of 0.01
 C77-C75
 2.5 with sigma of 0.01
 C86-C88
 2.5 with sigma of 0.01
 C74-C76
 2.5 with sigma of 0.01
 C81-C83
 2.5 with sigma of 0.01
 C72-C74
 2.5 with sigma of 0.01
 C83-C85
 2.5 with sigma of 0.01
 C73-C71
 2.5 with sigma of 0.01
 C85-C87
 2.5 with sigma of 0.01
 C70-C72
 2.5 with sigma of 0.01
 C87-C89
 2.5 with sigma of 0.01
 C71-C69
 2.5 with sigma of 0.01
 C75-C73
 2.5 with sigma of 0.01
 C68-C70
 2.5 with sigma of 0.01
 C81-C69
 2.5 with sigma of 0.01
 C44-C42
 2.5 with sigma of 0.01
 C49-C51
 2.5 with sigma of 0.01
 C42-C26
 2.5 with sigma of 0.01
 C50-C48
 2.5 with sigma of 0.01
 C43-C45
 2.5 with sigma of 0.01
 C47-C49
 2.5 with sigma of 0.01
 C43-C41
 2.5 with sigma of 0.01
 C48-C46
 2.5 with sigma of 0.01
 C45-C47
 2.5 with sigma of 0.01
 C46-C44
 2.5 with sigma of 0.01
 C61-C59
 2.5 with sigma of 0.01
 C58-C56
 2.5 with sigma of 0.01
 C54-C56
 2.5 with sigma of 0.01
 C59-C57
 2.5 with sigma of 0.01
 C57-C55
 2.5 with sigma of 0.01
 C60-C58
 2.5 with sigma of 0.01
 C63-C61
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C44 \\sim C45 \\sim C46: within 2A with sigma of 0.007 and sigma for terminal
atoms of 0.014 within 2A
C57 \\sim C58: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.014 within 2A
C68 \\sim C81: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.014 within 2A
C73 \\sim C74 \\sim C75: within 2A with sigma of 0.007 and sigma for terminal
atoms of 0.014 within 2A
C82 \\sim C83 \\sim C84 \\sim C85: within 2A with sigma of 0.007 and sigma for
terminal atoms of 0.014 within 2A
C91 \\sim C92 \\sim C93 \\sim C94: within 2A with sigma of 0.007 and sigma for
terminal atoms of 0.014 within 2A
C104 \\sim C105: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.014 within 2A
Uanis(C127) = Uanis(N01X)
Uanis(N9) = Uanis(C00Q)
4. Others
 Sof(Br1A)=Sof(H126)=Sof(N01X)=Sof(C00Q)=Sof(H00Q)=1-FVAR(1)
 Sof(Br1)=Sof(N9)=Sof(H123)=Sof(C127)=Sof(H127)=FVAR(1)
 Fixed Z: C78(0.865201) C62(0.79515)
5.a Riding coordinates:
 C103(H10A,H10B), C94(H94A,H94B), C90(H90A,H90B,H90C), C64(H64A,H64B,H64C)
5.b Ternary CH refined with riding coordinates:
 C92(H92), C68(H68)
5.c Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C67(H67A,H67B), C42(H42A,H42B), C54(H54A,H54B), C91(H91A,
 H91B), C93(H93A,H93B), C55(H55A,H55B), C70(H70A,H70B), C56(H56A,H56B),
 C69(H69A,H69B), C81(H81A,H81B), C43(H43A,H43B), C105(H10C,H10D), C72(H72A,
 H72B), C104(H10E,H10F), C71(H71A,H71B), C95(H95A,H95B), C44(H44A,H44B),
 C57(H57A,H57B), C73(H73A,H73B), C107(H10G,H10H), C82(H82A,H82B), C109(H10I,
 H10J), C106(H10K,H10L), C83(H83A,H83B), C99(H99A,H99B), C108(H10M,H10N),
 C45(H45A,H45B), C48(H48A,H48B), C74(H74A,H74B), C61(H61A,H61B), C75(H75A,H75B),
  C60(H60A,H60B), C78(H78A,H78B), C110(H11A,H11B), C111(H11C,H11D), C113(H11E,
 H11F), C96(H96A,H96B), C112(H11J,H11K), C97(H97A,H97B), C98(H98A,H98B),
 C101(H10O,H10P), C100(H10Q,H10R), C79(H79A,H79B), C84(H84A,H84B), C77(H77A,
 H77B), C87(H87A,H87B), C86(H86A,H86B), C88(H88A,H88B), C89(H89A,H89B),
 C85(H85A,H85B), C76(H76A,H76B), C50(H50A,H50B), C46(H46A,H46B), C47(H47A,H47B),
  C49(H49A,H49B), C58(H58A,H58B), C63(H63A,H63B), C59(H59A,H59B), C62(H62A,H62B)
5.d Aromatic/amide H refined with riding coordinates:
 C65(H65), C2(H2), C11(H11), C33(H33), C36(H36), C125(H125), C124(H124),
 C123(H123), C127(H127), C28(H28), C126(H126), C121(H121), C122(H122),
 C00Q(H00Q)
5.e Fitted hexagon refined as free rotating group:
 C4(C65,C66,C1,C2,C3), C33(C32,C31,C36,C35,C34)
5.f Idealised Me refined as rotating group:
 C114(H11G,H11H,H11I), C102(H10S,H10T,H10U), C80(H80A,H80B,H80C), C51(H51A,
 H51B,H51C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.96477(8) 0.23050(10) 0.69534(10) 0.1917(7) Uani 0.7469(18) 1 d . U P A
1
S1 S 0.26808(11) 0.51866(12) 0.95171(10) 0.1101(6) Uani 1 1 d . U . . .
S4 S 0.44884(11) 0.66256(12) 0.54509(10) 0.1179(7) Uani 1 1 d . U . . .
S3 S 0.61289(11) 0.51406(12) 0.61269(11) 0.1194(7) Uani 1 1 d . U . . .
S2 S 0.46704(11) 0.39807(12) 0.94492(11) 0.1164(7) Uani 1 1 d . U . . .
N3 N 0.3853(3) 0.5323(3) 0.8276(3) 0.1113(16) Uani 1 1 d . U . . .
F3 F 0.2176(3) 0.9354(3) 0.3174(3) 0.170(2) Uani 1 1 d . U . . .
N6 N 0.6455(3) 0.4193(3) 0.7395(3) 0.1083(17) Uani 1 1 d . U . . .
F2 F -0.1097(3) 0.6769(3) 1.0652(3) 0.189(2) Uani 1 1 d . U . . .
Br1A Br 0.8466(3) 0.1443(3) 0.9888(3) 0.183(2) Uani 0.2531(18) 1 d . U P A 2
O1 O 0.1349(3) 0.5664(3) 0.9831(3) 0.1258(17) Uani 1 1 d . U . . .
N5 N 0.5987(3) 0.3869(3) 0.8547(3) 0.1087(17) Uani 1 1 d . U . . .
O2 O 0.3724(3) 0.7575(3) 0.4733(3) 0.1348(18) Uani 1 1 d . U . . .
F4 F 0.2977(4) 0.9310(3) 0.2219(3) 0.177(2) Uani 1 1 d . U . . .
F1 F -0.1038(3) 0.6168(3) 1.1742(3) 0.208(2) Uani 1 1 d . U . . .
N4 N 0.4467(3) 0.5824(3) 0.6969(3) 0.1105(16) Uani 1 1 d . U . . .
C52 C 0.5833(4) 0.4507(4) 0.7594(4) 0.1053(19) Uani 1 1 d . U . . .
C9 C 0.2273(5) 0.4127(5) 1.1976(4) 0.137(3) Uani 1 1 d . U . . .
N7 N 0.6316(4) 0.6532(4) 0.3254(4) 0.151(3) Uani 1 1 d . U . . .
C19 C 0.4486(4) 0.5141(4) 0.7980(4) 0.1064(19) Uani 1 1 d . U . . .
C6 C 0.1718(4) 0.4987(4) 1.0763(4) 0.111(2) Uani 1 1 d . U . . .
C26 C 0.5725(3) 0.6038(4) 0.5108(4) 0.123(2) Uani 1 1 d D U . . .
C4 C 0.0643(2) 0.5736(2) 1.0666(2) 0.126(2) Uani 1 1 d G U . . .
C65 C 0.0053(3) 0.6194(3) 1.0457(3) 0.140(2) Uani 1 1 d G U . . .
H65 H 0.003432 0.640236 1.006205 0.168 Uiso 1 1 calc R U . . .
C66 C -0.0510(3) 0.6346(3) 1.0827(3) 0.157(3) Uani 1 1 d G U . . .
C1 C -0.0482(3) 0.6040(3) 1.1405(3) 0.159(3) Uani 1 1 d G U . . .
C2 C 0.0108(3) 0.5583(3) 1.1614(3) 0.144(2) Uani 1 1 d G U . . .
H2 H 0.012690 0.537405 1.200933 0.173 Uiso 1 1 calc R U . . .
C3 C 0.0671(3) 0.5431(3) 1.1244(3) 0.129(2) Uani 1 1 d G U . . .
C16 C 0.3897(4) 0.4914(4) 0.8787(4) 0.1080(19) Uani 1 1 d . U . . .
C18 C 0.4932(4) 0.4641(4) 0.8324(4) 0.1029(18) Uani 1 1 d . U . . .
N9 N 0.8161(4) 0.2325(4) 0.8913(4) 0.1323(19) Uani 0.7469(18) 1 d . U P A 1
C15 C 0.3469(4) 0.4848(4) 0.9271(4) 0.1022(18) Uani 1 1 d . U . . .
C11 C 0.2366(4) 0.4659(4) 1.0642(3) 0.106(2) Uani 1 1 d . U . . .
H11 H 0.256651 0.436083 1.096738 0.127 Uiso 1 1 calc R U . . .
C25 C 0.5611(4) 0.5773(4) 0.5669(4) 0.116(2) Uani 1 1 d . U . . .
C14 C 0.3828(4) 0.4348(4) 0.9663(4) 0.1097(19) Uani 1 1 d . U . . .
N2 N 0.2753(4) 0.3749(5) 1.1987(4) 0.157(3) Uani 1 1 d . U . . .
C41 C 0.6384(3) 0.5828(4) 0.4779(3) 0.142(2) Uani 1 1 d D U . . .
H41A H 0.657172 0.536492 0.488358 0.170 Uiso 1 1 calc R U . . .
H41B H 0.615736 0.573610 0.423076 0.170 Uiso 1 1 calc R U . . .
C53 C 0.5600(4) 0.4331(4) 0.8171(4) 0.1059(19) Uani 1 1 d . U . . .
C92 C 0.4493(4) 0.6960(3) 0.7818(5) 0.156(2) Uani 1 1 d D U . . .
H92 H 0.451645 0.670294 0.820860 0.187 Uiso 1 1 calc R U . . .
C67 C 0.3165(4) 0.5730(4) 0.8084(4) 0.124(2) Uani 1 1 d . U . . .
H67A H 0.335493 0.617260 0.797566 0.149 Uiso 1 1 calc R U . . .
H67B H 0.300524 0.590357 0.853424 0.149 Uiso 1 1 calc R U . . .
C5 C 0.1259(4) 0.5486(4) 1.0362(4) 0.116(2) Uani 1 1 d . U . . .
C115 C 0.6618(4) 0.3577(4) 0.8333(4) 0.109(2) Uani 1 1 d . U . . .
C27 C 0.5139(4) 0.6510(4) 0.4911(4) 0.118(2) Uani 1 1 d . U . . .
C21 C 0.5390(4) 0.5006(4) 0.7239(4) 0.1069(19) Uani 1 1 d . U . . .
C12 C 0.2812(4) 0.4647(4) 1.0165(4) 0.1072(19) Uani 1 1 d . U . . .
C22 C 0.5488(4) 0.5263(4) 0.6658(4) 0.1083(19) Uani 1 1 d . U . . .
C116 C 0.6838(4) 0.3742(4) 0.7763(4) 0.108(2) Uani 1 1 d . U . . .
C13 C 0.3445(4) 0.4220(4) 1.0155(3) 0.1092(19) Uani 1 1 d D U . . .
C42 C 0.7095(3) 0.6406(5) 0.5082(3) 0.191(3) Uani 1 1 d D U . . .
H42A H 0.690834 0.686137 0.495608 0.229 Uiso 1 1 calc R U . . .
H42B H 0.749699 0.624295 0.483139 0.229 Uiso 1 1 calc R U . . .
C24 C 0.4986(4) 0.6037(4) 0.5925(4) 0.1102(19) Uani 1 1 d . U . . .
C30 C 0.4714(5) 0.7582(4) 0.3407(4) 0.127(2) Uani 1 1 d . U . . .
C33 C 0.2997(3) 0.8544(2) 0.3734(2) 0.136(3) Uani 1 1 d G U . . .
H33 H 0.271300 0.856090 0.407703 0.163 Uiso 1 1 calc R U . . .
C32 C 0.3638(3) 0.8118(3) 0.3752(3) 0.128(2) Uani 1 1 d G U . . .
C31 C 0.4053(3) 0.8093(3) 0.3250(3) 0.133(2) Uani 1 1 d G U . . .
C36 C 0.3827(4) 0.8493(3) 0.2729(3) 0.145(3) Uani 1 1 d G U . . .
H36 H 0.411061 0.847586 0.238561 0.174 Uiso 1 1 calc R U . . .
C35 C 0.3185(4) 0.8918(3) 0.2710(3) 0.151(3) Uani 1 1 d G U . . .
C34 C 0.2770(3) 0.8944(3) 0.3213(3) 0.147(3) Uani 1 1 d G U . . .
C38 C 0.5241(5) 0.7420(5) 0.3041(4) 0.134(2) Uani 1 1 d . U . . .
C125 C 0.8338(4) 0.3203(4) 0.6753(5) 0.131(2) Uani 1 1 d . U . . .
H125 H 0.847429 0.328498 0.634557 0.157 Uiso 1 1 calc R U . . .
C118 C 0.7930(4) 0.2939(4) 0.7963(4) 0.118(2) Uani 1 1 d . U . . .
C29 C 0.4648(5) 0.7327(5) 0.4042(4) 0.120(2) Uani 1 1 d . U . . .
C17 C 0.4544(4) 0.4505(4) 0.8809(4) 0.1093(19) Uani 1 1 d . U . . .
C54 C 0.3669(4) 0.3656(3) 1.0583(3) 0.127(2) Uani 1 1 d D U . . .
H54A H 0.364944 0.385996 1.109236 0.152 Uiso 1 1 calc R U . . .
H54B H 0.423447 0.355194 1.062762 0.152 Uiso 1 1 calc R U . . .
C91 C 0.4034(5) 0.6458(5) 0.7083(4) 0.131(2) Uani 1 1 d . U . . .
H91A H 0.347905 0.630734 0.706544 0.158 Uiso 1 1 calc R U . . .
H91B H 0.398792 0.670558 0.668706 0.158 Uiso 1 1 calc R U . . .
C124 C 0.7698(4) 0.3523(4) 0.6967(4) 0.124(2) Uani 1 1 d . U . . .
H124 H 0.738916 0.382946 0.669524 0.149 Uiso 1 1 calc R U . . .
C117 C 0.7502(4) 0.3400(4) 0.7579(4) 0.111(2) Uani 1 1 d . U . . .
C23 C 0.4927(4) 0.5756(4) 0.6504(4) 0.1086(19) Uani 1 1 d . U . . .
C37 C 0.3979(5) 0.7637(4) 0.4238(4) 0.125(2) Uani 1 1 d . U . . .
C20 C 0.4743(4) 0.5357(4) 0.7431(4) 0.1105(19) Uani 1 1 d . U . . .
C68 C 0.2413(4) 0.5365(3) 0.7450(5) 0.189(3) Uani 1 1 d D U . . .
H68 H 0.256919 0.535907 0.700107 0.227 Uiso 1 1 calc R U . . .
C8 C 0.1626(5) 0.4619(5) 1.1884(4) 0.135(2) Uani 1 1 d . U . . .
C123 C 0.7939(5) 0.2163(5) 0.9447(5) 0.141(2) Uani 1 1 d . U . . .
H123 H 0.823276 0.182735 0.968671 0.169 Uiso 0.7469(18) 1 calc R U P A 1
C127 C 0.8569(4) 0.2624(4) 0.7763(4) 0.131(2) Uani 0.7469(18) 1 d . U P A 1
H127 H 0.887506 0.231486 0.803256 0.157 Uiso 0.7469(18) 1 calc R U P A 1
C7 C 0.1355(4) 0.4980(5) 1.1340(4) 0.124(2) Uani 1 1 d . U . . .
C119 C 0.7708(4) 0.2787(4) 0.8548(5) 0.121(2) Uani 1 1 d . U . . .
C93 C 0.3921(5) 0.7552(4) 0.7871(5) 0.214(3) Uani 1 1 d D U . . .
H93A H 0.359824 0.758414 0.736710 0.257 Uiso 1 1 calc R U . . .
H93B H 0.354308 0.744240 0.812408 0.257 Uiso 1 1 calc R U . . .
C55 C 0.3099(5) 0.2939(4) 1.0206(3) 0.152(3) Uani 1 1 d D U . . .
H55A H 0.328512 0.258184 1.049726 0.183 Uiso 1 1 calc R U . . .
H55B H 0.254483 0.303531 1.021100 0.183 Uiso 1 1 calc R U . . .
C120 C 0.7067(4) 0.3101(4) 0.8757(4) 0.113(2) Uani 1 1 d . U . . .
C28 C 0.5107(4) 0.6842(4) 0.4344(4) 0.125(2) Uani 1 1 d . U . . .
H28 H 0.550337 0.669197 0.411408 0.149 Uiso 1 1 calc R U . . .
N8 N 0.5242(5) 0.7907(4) 0.1918(4) 0.177(3) Uani 1 1 d . U . . .
C126 C 0.8756(5) 0.2760(5) 0.7176(5) 0.139(2) Uani 1 1 d . U . . .
H126 H 0.919624 0.253821 0.705361 0.167 Uiso 0.2531(18) 1 calc R U P A 2
C103 C 0.5360(4) 0.7295(4) 0.7952(4) 0.155(2) Uani 1 1 d D U . . .
H10A H 0.581589 0.728224 0.840100 0.186 Uiso 1 1 d R U . . .
H10B H 0.536709 0.686994 0.753890 0.186 Uiso 1 1 d R U . . .
C121 C 0.6848(5) 0.2916(4) 0.9318(4) 0.125(2) Uani 1 1 d . U . . .
H121 H 0.639641 0.310749 0.944474 0.150 Uiso 1 1 calc R U . . .
C70 C 0.1416(3) 0.6035(4) 0.8016(4) 0.193(3) Uani 1 1 d D U . . .
H70A H 0.187015 0.627150 0.848101 0.232 Uiso 1 1 calc R U . . .
H70B H 0.119497 0.557535 0.807373 0.232 Uiso 1 1 calc R U . . .
C39 C 0.5270(5) 0.7679(5) 0.2413(5) 0.150(3) Uani 1 1 d . U . . .
C56 C 0.3060(6) 0.2608(4) 0.9430(3) 0.196(3) Uani 1 1 d D U . . .
H56A H 0.361718 0.251730 0.942958 0.235 Uiso 1 1 calc R U . . .
H56B H 0.287913 0.297060 0.914398 0.235 Uiso 1 1 calc R U . . .
C69 C 0.1742(4) 0.5844(4) 0.7386(4) 0.192(3) Uani 1 1 d D U . . .
H69A H 0.193714 0.630850 0.731854 0.231 Uiso 1 1 calc R U . . .
H69B H 0.128443 0.559793 0.692643 0.231 Uiso 1 1 calc R U . . .
C81 C 0.2226(5) 0.4601(3) 0.7368(5) 0.228(3) Uani 1 1 d D U . . .
H81A H 0.205043 0.456806 0.779232 0.273 Uiso 1 1 calc R U . . .
H81B H 0.273994 0.437394 0.742673 0.273 Uiso 1 1 calc R U . . .
C10 C 0.1306(5) 0.4695(5) 1.2497(5) 0.154(3) Uani 1 1 d . U . . .
N1 N 0.1035(5) 0.4745(5) 1.2963(4) 0.196(3) Uani 1 1 d . U . . .
C43 C 0.7507(4) 0.6580(6) 0.5904(4) 0.241(3) Uani 1 1 d D U . . .
H43A H 0.767265 0.612137 0.603406 0.289 Uiso 1 1 calc R U . . .
H43B H 0.711297 0.676651 0.615685 0.289 Uiso 1 1 calc R U . . .
C105 C 0.6255(4) 0.7866(4) 0.7421(3) 0.199(3) Uani 1 1 d D U . . .
H10C H 0.667704 0.789663 0.790646 0.238 Uiso 1 1 calc R U . . .
H10D H 0.628393 0.740010 0.706496 0.238 Uiso 1 1 calc R U . . .
C122 C 0.7291(5) 0.2456(5) 0.9686(5) 0.138(3) Uani 1 1 d . U . . .
H122 H 0.717184 0.233578 1.008486 0.165 Uiso 1 1 calc R U . . .
C72 C 0.0416(4) 0.6737(5) 0.8542(4) 0.241(4) Uani 1 1 d D U . . .
H72A H 0.086065 0.698491 0.901125 0.289 Uiso 1 1 calc R U . . .
H72B H 0.019438 0.628098 0.860484 0.289 Uiso 1 1 calc R U . . .
C104 C 0.5429(3) 0.7834(4) 0.7519(3) 0.177(3) Uani 1 1 d D U . . .
H10E H 0.534579 0.832908 0.778655 0.212 Uiso 1 1 calc R U . . .
H10F H 0.499929 0.768447 0.702246 0.212 Uiso 1 1 calc R U . . .
C71 C 0.0760(4) 0.6540(4) 0.7921(4) 0.218(3) Uani 1 1 d D U . . .
H71A H 0.098345 0.699872 0.786433 0.262 Uiso 1 1 calc R U . . .
H71B H 0.030944 0.630341 0.745225 0.262 Uiso 1 1 calc R U . . .
C94 C 0.4460(4) 0.8257(4) 0.8315(3) 0.293(4) Uani 1 1 d D U . . .
H94A H 0.500388 0.817213 0.862106 0.351 Uiso 1 1 d R U . . .
H94B H 0.434118 0.862153 0.802436 0.351 Uiso 1 1 d R U . . .
C95 C 0.4312(7) 0.8543(5) 0.9025(3) 0.329(4) Uani 1 1 d D U . . .
H95A H 0.373392 0.863258 0.891491 0.395 Uiso 1 1 calc R U . . .
H95B H 0.464788 0.902298 0.929233 0.395 Uiso 1 1 calc R U . . .
C44 C 0.8252(3) 0.7146(6) 0.6197(5) 0.301(3) Uani 1 1 d D U . . .
H44A H 0.844223 0.730018 0.674910 0.362 Uiso 1 1 calc R U . . .
H44B H 0.810642 0.758533 0.601964 0.362 Uiso 1 1 calc R U . . .
C57 C 0.2508(7) 0.1900(4) 0.9028(4) 0.264(3) Uani 1 1 d D U . . .
H57A H 0.195475 0.197379 0.905046 0.316 Uiso 1 1 calc R U . . .
H57B H 0.271190 0.151741 0.927890 0.316 Uiso 1 1 calc R U . . .
C73 C -0.0249(4) 0.7237(5) 0.8411(4) 0.294(4) Uani 1 1 d D U . . .
H73A H -0.004088 0.767462 0.830716 0.353 Uiso 1 1 calc R U . . .
H73B H -0.071303 0.697336 0.796514 0.353 Uiso 1 1 calc R U . . .
C107 C 0.6076(8) 0.8398(4) 0.6334(3) 0.260(4) Uani 1 1 d D U . . .
H10G H 0.547706 0.831113 0.619465 0.313 Uiso 1 1 calc R U . . .
H10H H 0.625860 0.795821 0.605763 0.313 Uiso 1 1 calc R U . . .
C82 C 0.1597(7) 0.4131(3) 0.6667(5) 0.288(4) Uani 1 1 d D U . . .
H82A H 0.176777 0.412466 0.623109 0.346 Uiso 1 1 calc R U . . .
H82B H 0.106904 0.433691 0.659205 0.346 Uiso 1 1 calc R U . . .
C109 C 0.5904(9) 0.8990(4) 0.5297(3) 0.316(4) Uani 1 1 d D U . . .
H10I H 0.530750 0.888891 0.516415 0.380 Uiso 1 1 calc R U . . .
H10J H 0.609119 0.856288 0.500785 0.380 Uiso 1 1 calc R U . . .
C106 C 0.6453(5) 0.8489(4) 0.7150(3) 0.243(4) Uani 1 1 d D U . . .
H10K H 0.705126 0.857024 0.728212 0.292 Uiso 1 1 calc R U . . .
H10L H 0.627996 0.893799 0.742083 0.292 Uiso 1 1 calc R U . . .
C83 C 0.1501(9) 0.3352(3) 0.6732(5) 0.332(3) Uani 1 1 d D U . . .
H83A H 0.201996 0.325757 0.707030 0.398 Uiso 1 1 calc R U . . .
H83B H 0.107725 0.331470 0.696126 0.398 Uiso 1 1 calc R U . . .
C99 C 0.4380(5) 0.9610(5) 1.1124(5) 0.472(5) Uani 1 1 d D U . . .
H99A H 0.491068 0.976599 1.153080 0.567 Uiso 1 1 calc R U . . .
H99B H 0.407038 0.924350 1.124665 0.567 Uiso 1 1 calc R U . . .
C108 C 0.6289(8) 0.9054(4) 0.6103(3) 0.279(4) Uani 1 1 d D U . . .
H10M H 0.612369 0.949480 0.639396 0.334 Uiso 1 1 calc R U . . .
H10N H 0.688781 0.913027 0.623154 0.334 Uiso 1 1 calc R U . . .
N01X N 0.8569(4) 0.2624(4) 0.7763(4) 0.131(2) Uani 0.2531(18) 1 d . U P A 2
C00Q C 0.8161(4) 0.2325(4) 0.8913(4) 0.1323(19) Uani 0.2531(18) 1 d . U P A 2
H00Q H 0.861188 0.213102 0.878770 0.159 Uiso 0.2531(18) 1 calc R U P A 2
C40 C 0.5820(5) 0.6952(5) 0.3143(4) 0.135(3) Uani 1 1 d . U . . .
C45 C 0.8931(3) 0.6824(6) 0.5929(7) 0.336(3) Uani 1 1 d D U . . .
H45A H 0.909481 0.640123 0.613081 0.404 Uiso 1 1 calc R U . . .
H45B H 0.872607 0.664024 0.537791 0.404 Uiso 1 1 calc R U . . .
C48 C 1.0464(4) 0.6624(7) 0.5462(5) 0.432(5) Uani 1 1 d D U . . .
H48A H 1.016949 0.686387 0.507883 0.518 Uiso 1 1 calc R U . . .
H48B H 1.018774 0.611996 0.532816 0.518 Uiso 1 1 calc R U . . .
C74 C -0.0547(5) 0.7484(4) 0.9062(5) 0.331(3) Uani 1 1 d D U . . .
H74A H -0.007940 0.772614 0.951371 0.397 Uiso 1 1 calc R U . . .
H74B H -0.078237 0.704833 0.914977 0.397 Uiso 1 1 calc R U . . .
C61 C 0.1886(7) -0.0435(4) 0.7422(4) 0.510(5) Uani 1 1 d D U . . .
H61A H 0.222300 -0.083456 0.731253 0.612 Uiso 1 1 calc R U . . .
H61B H 0.146369 -0.043593 0.694693 0.612 Uiso 1 1 calc R U . . .
C75 C -0.1181(5) 0.8011(3) 0.8938(6) 0.375(4) Uani 1 1 d D U . . .
H75A H -0.148473 0.790198 0.839712 0.450 Uiso 1 1 calc R U . . .
H75B H -0.157315 0.793517 0.918980 0.450 Uiso 1 1 calc R U . . .
C60 C 0.2413(6) 0.0284(3) 0.7731(8) 0.462(5) Uani 1 1 d D U . . .
H60A H 0.280155 0.030273 0.822886 0.554 Uiso 1 1 calc R U . . .
H60B H 0.273265 0.031729 0.740213 0.554 Uiso 1 1 calc R U . . .
C78 C -0.0320(6) 0.9659(3) 0.865201 0.515(5) Uani 1 1 d D U . . .
H78A H 0.003529 0.988141 0.917427 0.618 Uiso 1 1 calc R U . . .
H78B H -0.000781 0.932401 0.839631 0.618 Uiso 1 1 calc R U . . .
C110 C 0.6080(10) 0.9654(4) 0.5066(3) 0.351(4) Uani 1 1 d D U . . .
H11A H 0.667218 0.981639 0.528413 0.421 Uiso 1 1 calc R U . . .
H11B H 0.579626 1.005742 0.527291 0.421 Uiso 1 1 calc R U . . .
C111 C 0.5823(10) 0.9523(4) 0.4236(3) 0.376(4) Uani 1 1 d D U . . .
H11C H 0.606632 0.908975 0.402452 0.452 Uiso 1 1 calc R U . . .
H11D H 0.522340 0.940498 0.402372 0.452 Uiso 1 1 calc R U . . .
C113 C 0.5736(8) 1.0035(6) 0.3167(4) 0.413(5) Uani 1 1 d D U . . .
H11E H 0.577996 0.951888 0.292070 0.495 Uiso 1 1 calc R U . . .
H11F H 0.515248 1.010910 0.301547 0.495 Uiso 1 1 calc R U . . .
C114 C 0.6181(8) 1.0537(6) 0.2905(5) 0.456(9) Uani 1 1 d D U . . .
H11G H 0.602231 1.103382 0.303572 0.684 Uiso 1 1 calc R U . . .
H11H H 0.604325 1.035775 0.236246 0.684 Uiso 1 1 calc R U . . .
H11I H 0.676888 1.054928 0.314521 0.684 Uiso 1 1 calc R U . . .
C96 C 0.4497(10) 0.8046(4) 0.9540(3) 0.355(4) Uani 1 1 d D U . . .
H96A H 0.488379 0.770201 0.941808 0.426 Uiso 1 1 calc R U . . .
H96B H 0.399152 0.775650 0.948941 0.426 Uiso 1 1 calc R U . . .
C112 C 0.6063(9) 1.0163(5) 0.4002(3) 0.401(5) Uani 1 1 d D U . . .
H11J H 0.666466 1.025516 0.417491 0.481 Uiso 1 1 calc R U . . .
H11K H 0.585698 1.060650 0.424348 0.481 Uiso 1 1 calc R U . . .
C97 C 0.4878(7) 0.8563(5) 1.0347(4) 0.384(4) Uani 1 1 d D U . . .
H97A H 0.477850 0.832051 1.070673 0.461 Uiso 1 1 calc R U . . .
H97B H 0.547436 0.865851 1.046997 0.461 Uiso 1 1 calc R U . . .
C98 C 0.4520(6) 0.9266(4) 1.0413(4) 0.433(5) Uani 1 1 d D U . . .
H98A H 0.399127 0.918541 1.000407 0.520 Uiso 1 1 calc R U . . .
H98B H 0.488078 0.962360 1.033014 0.520 Uiso 1 1 calc R U . . .
C101 C 0.3033(5) 1.0060(5) 1.0605(11) 0.508(6) Uani 1 1 d D U . . .
H10O H 0.278272 0.974456 1.082709 0.609 Uiso 1 1 calc R U . . .
H10P H 0.300165 0.976295 1.010129 0.609 Uiso 1 1 calc R U . . .
C100 C 0.3907(4) 1.0278(5) 1.1071(8) 0.500(5) Uani 1 1 d D U . . .
H10Q H 0.394334 1.056614 1.157946 0.600 Uiso 1 1 calc R U . . .
H10R H 0.416044 1.059699 1.085452 0.600 Uiso 1 1 calc R U . . .
C102 C 0.2546(6) 1.0697(6) 1.0527(11) 0.497(10) Uani 1 1 d D U . . .
H10S H 0.204823 1.053399 1.009269 0.745 Uiso 1 1 calc R U . . .
H10T H 0.287015 1.108817 1.046053 0.745 Uiso 1 1 calc R U . . .
H10U H 0.240059 1.088563 1.097749 0.745 Uiso 1 1 calc R U . . .
C80 C -0.0059(11) 1.0991(4) 0.8749(11) 0.525(11) Uani 1 1 d D U . . .
H80A H 0.008791 1.125196 0.842931 0.787 Uiso 1 1 calc R U . . .
H80B H 0.043746 1.090977 0.911661 0.787 Uiso 1 1 calc R U . . .
H80C H -0.038951 1.128562 0.900875 0.787 Uiso 1 1 calc R U . . .
C79 C -0.0542(9) 1.0256(4) 0.8275(6) 0.521(6) Uani 1 1 d D U . . .
H79A H -0.113005 1.030176 0.816849 0.625 Uiso 1 1 calc R U . . .
H79B H -0.043962 1.012084 0.779341 0.625 Uiso 1 1 calc R U . . .
C84 C 0.1276(8) 0.2773(3) 0.6005(5) 0.385(3) Uani 1 1 d D U . . .
H84A H 0.178027 0.263775 0.589951 0.462 Uiso 1 1 calc R U . . .
H84B H 0.095049 0.298040 0.560511 0.462 Uiso 1 1 calc R U . . .
C77 C -0.1056(6) 0.9220(4) 0.8650(5) 0.496(5) Uani 1 1 d D U . . .
H77A H -0.131958 0.887433 0.814859 0.595 Uiso 1 1 calc R U . . .
H77B H -0.145467 0.955670 0.875872 0.595 Uiso 1 1 calc R U . . .
C87 C 0.1364(5) 0.1266(4) 0.5079(6) 0.511(5) Uani 1 1 d D U . . .
H87A H 0.143380 0.149902 0.470172 0.613 Uiso 1 1 calc R U . . .
H87B H 0.184314 0.144891 0.553714 0.613 Uiso 1 1 calc R U . . .
C86 C 0.0605(5) 0.1500(4) 0.5253(5) 0.482(5) Uani 1 1 d D U . . .
H86A H 0.025415 0.168279 0.484399 0.578 Uiso 1 1 calc R U . . .
H86B H 0.029561 0.106816 0.527885 0.578 Uiso 1 1 calc R U . . .
C88 C 0.1338(6) 0.0457(4) 0.4795(9) 0.529(5) Uani 1 1 d D U . . .
H88A H 0.142413 0.024091 0.521830 0.635 Uiso 1 1 calc R U . . .
H88B H 0.179784 0.035343 0.460448 0.635 Uiso 1 1 calc R U . . .
C89 C 0.0571(8) 0.0081(4) 0.4194(9) 0.538(6) Uani 1 1 d D U . . .
H89A H 0.052983 0.023017 0.373736 0.645 Uiso 1 1 calc R U . . .
H89B H 0.010214 0.024446 0.434943 0.645 Uiso 1 1 calc R U . . .
C85 C 0.0803(7) 0.2093(4) 0.5978(5) 0.427(4) Uani 1 1 d D U . . .
H85A H 0.028829 0.222443 0.606407 0.513 Uiso 1 1 calc R U . . .
H85B H 0.111910 0.189506 0.638967 0.513 Uiso 1 1 calc R U . . .
C90 C 0.0520(9) -0.0743(4) 0.4013(8) 0.564(11) Uani 1 1 d D U . . .
H90A H 0.081917 -0.093773 0.367265 0.846 Uiso 1 1 d R U . . .
H90B H -0.005073 -0.095813 0.378435 0.846 Uiso 1 1 d R U . . .
H90C H 0.076217 -0.087023 0.448275 0.846 Uiso 1 1 d R U . . .
C76 C -0.0820(8) 0.8792(3) 0.9225(5) 0.447(5) Uani 1 1 d D U . . .
H76A H -0.021950 0.880955 0.941073 0.537 Uiso 1 1 calc R U . . .
H76B H -0.099265 0.903591 0.965238 0.537 Uiso 1 1 calc R U . . .
C51 C 1.2272(5) 0.5799(8) 0.4962(7) 0.368(8) Uani 1 1 d D U . . .
H51A H 1.236421 0.528350 0.479821 0.552 Uiso 1 1 calc R U . . .
H51B H 1.267365 0.603389 0.545416 0.552 Uiso 1 1 calc R U . . .
H51C H 1.232847 0.605561 0.460347 0.552 Uiso 1 1 calc R U . . .
C50 C 1.1429(5) 0.5834(6) 0.5010(7) 0.415(6) Uani 1 1 d D U . . .
H50A H 1.131002 0.545110 0.523546 0.498 Uiso 1 1 calc R U . . .
H50B H 1.102685 0.573262 0.450106 0.498 Uiso 1 1 calc R U . . .
C46 C 0.9657(3) 0.7376(5) 0.6166(6) 0.369(4) Uani 1 1 d D U . . .
H46A H 0.971342 0.770640 0.666318 0.443 Uiso 1 1 calc R U . . .
H46B H 0.956136 0.767930 0.581135 0.443 Uiso 1 1 calc R U . . .
C47 C 1.0440(4) 0.7048(8) 0.6207(5) 0.410(5) Uani 1 1 d D U . . .
H47A H 1.089716 0.744828 0.643579 0.492 Uiso 1 1 calc R U . . .
H47B H 1.051963 0.671837 0.653593 0.492 Uiso 1 1 calc R U . . .
C49 C 1.1347(4) 0.6583(6) 0.5474(6) 0.432(5) Uani 1 1 d D U . . .
H49A H 1.150534 0.697023 0.527230 0.518 Uiso 1 1 calc R U . . .
H49B H 1.171570 0.666870 0.599465 0.518 Uiso 1 1 calc R U . . .
C64 C 0.2175(8) -0.1682(4) 0.8187(9) 0.545(11) Uani 1 1 d D U . . .
H64A H 0.174407 -0.209678 0.795866 0.817 Uiso 1 1 d R U . . .
H64B H 0.256277 -0.175378 0.864246 0.817 Uiso 1 1 d R U . . .
H64C H 0.245867 -0.165228 0.783576 0.817 Uiso 1 1 d R U . . .
C58 C 0.2464(8) 0.1643(4) 0.8216(4) 0.313(4) Uani 1 1 d D U . . .
H58A H 0.224742 0.202330 0.796568 0.375 Uiso 1 1 calc R U . . .
H58B H 0.302070 0.158801 0.819737 0.375 Uiso 1 1 calc R U . . .
C63 C 0.2019(9) -0.0922(5) 0.8521(4) 0.534(6) Uani 1 1 d D U . . .
H63A H 0.254509 -0.060516 0.877371 0.641 Uiso 1 1 calc R U . . .
H63B H 0.176450 -0.093339 0.890258 0.641 Uiso 1 1 calc R U . . .
C59 C 0.1942(7) 0.0932(3) 0.7802(6) 0.395(5) Uani 1 1 d D U . . .
H59A H 0.161818 0.095822 0.729611 0.474 Uiso 1 1 calc R U . . .
H59B H 0.155590 0.085892 0.806110 0.474 Uiso 1 1 calc R U . . .
C62 C 0.1475(5) -0.0591(4) 0.795150 0.533(5) Uani 1 1 d D U . . .
H62A H 0.131708 -0.012717 0.821080 0.640 Uiso 1 1 calc R U . . .
H62B H 0.097260 -0.093326 0.766064 0.640 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C126 1.910(8) . ?
S1 C15 1.684(7) . ?
S1 C12 1.791(8) . ?
S4 C27 1.765(7) . ?
S4 C24 1.711(8) . ?
S3 C25 1.773(8) . ?
S3 C22 1.739(7) . ?
S2 C14 1.762(7) . ?
S2 C17 1.758(8) . ?
N3 C19 1.413(8) . ?
N3 C16 1.400(9) . ?
N3 C67 1.443(8) . ?
F3 C34 1.305(7) . ?
N6 C52 1.364(8) . ?
N6 C116 1.317(9) . ?
F2 C66 1.328(7) . ?
Br1A C123 1.900(10) . ?
O1 C5 1.229(8) . ?
N5 C53 1.345(9) . ?
N5 C115 1.377(9) . ?
O2 C37 1.219(9) . ?
F4 C35 1.330(6) . ?
F1 C1 1.331(6) . ?
N4 C91 1.439(9) . ?
N4 C23 1.380(8) . ?
N4 C20 1.412(9) . ?
C52 C53 1.430(10) . ?
C52 C21 1.416(10) . ?
C9 N2 1.113(11) . ?
C9 C8 1.475(12) . ?
N7 C40 1.196(11) . ?
C19 C18 1.410(10) . ?
C19 C20 1.432(10) . ?
C6 C11 1.358(9) . ?
C6 C5 1.474(11) . ?
C6 C7 1.467(10) . ?
C26 C25 1.388(10) . ?
C26 C41 1.502(7) . ?
C26 C27 1.401(10) . ?
C4 C65 1.3900 . ?
C4 C3 1.3900 . ?
C4 C5 1.421(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 C1 1.3900 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 C7 1.475(9) . ?
C16 C15 1.409(9) . ?
C16 C17 1.379(9) . ?
C18 C53 1.397(9) . ?
C18 C17 1.400(9) . ?
N9 C123 1.327(11) . ?
N9 C119 1.378(10) . ?
C15 C14 1.408(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(9) . ?
C25 C24 1.392(9) . ?
C14 C13 1.400(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.490(7) . ?
C92 H92 1.0000 . ?
C92 C91 1.471(9) . ?
C92 C93 1.523(7) . ?
C92 C103 1.540(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.495(9) . ?
C115 C116 1.394(10) . ?
C115 C120 1.457(10) . ?
C27 C28 1.402(10) . ?
C21 C22 1.405(10) . ?
C21 C20 1.426(9) . ?
C12 C13 1.387(9) . ?
C22 C23 1.385(10) . ?
C116 C117 1.440(10) . ?
C13 C54 1.506(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.491(7) . ?
C24 C23 1.403(10) . ?
C30 C31 1.529(10) . ?
C30 C38 1.334(11) . ?
C30 C29 1.483(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C33 C34 1.3900 . ?
C32 C31 1.3900 . ?
C32 C37 1.485(9) . ?
C31 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C38 C39 1.454(12) . ?
C38 C40 1.359(12) . ?
C125 H125 0.9500 . ?
C125 C124 1.412(10) . ?
C125 C126 1.389(11) . ?
C118 C117 1.378(10) . ?
C118 C127 1.392(10) . ?
C118 C119 1.416(11) . ?
C118 N01X 1.392(10) . ?
C29 C37 1.433(11) . ?
C29 C28 1.359(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.529(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C124 H124 0.9500 . ?
C124 C117 1.419(10) . ?
C68 H68 1.0000 . ?
C68 C69 1.491(6) . ?
C68 C81 1.431(7) . ?
C8 C7 1.378(11) . ?
C8 C10 1.458(11) . ?
C123 H123 0.9500 . ?
C123 C122 1.428(11) . ?
C123 C00Q 1.327(11) . ?
C127 H127 0.9500 . ?
C127 C126 1.376(11) . ?
C119 C120 1.402(10) . ?
C119 C00Q 1.378(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.501(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.473(7) . ?
C120 C121 1.396(11) . ?
C28 H28 0.9500 . ?
N8 C39 1.149(10) . ?
C126 H126 0.9500 . ?
C126 N01X 1.376(11) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C104 1.511(7) . ?
C121 H121 0.9500 . ?
C121 C122 1.371(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.488(7) . ?
C70 C71 1.505(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.505(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.506(8) . ?
C10 N1 1.143(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.521(7) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C105 C104 1.512(7) . ?
C105 C106 1.488(7) . ?
C122 H122 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.494(7) . ?
C72 C73 1.514(7) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C94 H94A 0.9901 . ?
C94 H94B 0.9900 . ?
C94 C95 1.469(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.519(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.522(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.521(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.500(8) . ?
C107 H10G 0.9900 . ?
C107 H10H 0.9900 . ?
C107 C106 1.490(6) . ?
C107 C108 1.504(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.521(8) . ?
C109 H10I 0.9900 . ?
C109 H10J 0.9900 . ?
C109 C108 1.483(6) . ?
C109 C110 1.497(7) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.491(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C98 1.482(8) . ?
C99 C100 1.534(8) . ?
C108 H10M 0.9900 . ?
C108 H10N 0.9900 . ?
C00Q H00Q 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.491(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.495(8) . ?
C48 C49 1.535(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.511(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.495(7) . ?
C61 C62 1.517(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.485(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.493(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.497(8) . ?
C78 C77 1.510(8) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.501(6) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.496(8) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 C114 1.496(8) . ?
C113 C112 1.509(7) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.558(7) . ?
C112 H11J 0.9900 . ?
C112 H11K 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.478(8) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C101 H10O 0.9900 . ?
C101 H10P 0.9900 . ?
C101 C100 1.491(8) . ?
C101 C102 1.504(8) . ?
C100 H10Q 0.9900 . ?
C100 H10R 0.9900 . ?
C102 H10S 0.9800 . ?
C102 H10T 0.9800 . ?
C102 H10U 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C79 1.516(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.492(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C76 1.513(8) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C86 1.517(8) . ?
C87 C88 1.485(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C85 1.505(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.490(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.502(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9801 . ?
C90 H90C 0.9801 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.504(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.516(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.501(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C64 H64A 0.9801 . ?
C64 H64B 0.9801 . ?
C64 H64C 0.9798 . ?
C64 C63 1.492(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.489(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.502(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 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
C15 S1 C12 90.9(4) . . ?
C24 S4 C27 90.4(4) . . ?
C22 S3 C25 88.2(4) . . ?
C17 S2 C14 88.5(4) . . ?
C19 N3 C67 133.6(6) . . ?
C16 N3 C19 107.0(6) . . ?
C16 N3 C67 118.7(6) . . ?
C116 N6 C52 117.8(7) . . ?
C53 N5 C115 115.2(7) . . ?
C23 N4 C91 119.5(7) . . ?
C23 N4 C20 107.4(6) . . ?
C20 N4 C91 129.5(6) . . ?
N6 C52 C53 120.4(7) . . ?
N6 C52 C21 122.2(7) . . ?
C21 C52 C53 117.4(7) . . ?
N2 C9 C8 174.4(9) . . ?
N3 C19 C20 133.8(7) . . ?
C18 C19 N3 108.9(6) . . ?
C18 C19 C20 117.3(7) . . ?
C11 C6 C5 126.3(7) . . ?
C11 C6 C7 129.3(8) . . ?
C7 C6 C5 104.3(7) . . ?
C25 C26 C41 123.3(7) . . ?
C25 C26 C27 109.4(6) . . ?
C27 C26 C41 127.3(7) . . ?
C65 C4 C3 120.0 . . ?
C65 C4 C5 130.2(5) . . ?
C3 C4 C5 109.7(5) . . ?
C4 C65 H65 120.0 . . ?
C4 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
F2 C66 C65 123.4(5) . . ?
F2 C66 C1 116.6(5) . . ?
C1 C66 C65 120.0 . . ?
F1 C1 C66 119.8(5) . . ?
F1 C1 C2 120.2(5) . . ?
C66 C1 C2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C7 107.8(4) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C7 132.2(4) . . ?
N3 C16 C15 135.8(7) . . ?
C17 C16 N3 108.0(6) . . ?
C17 C16 C15 116.1(7) . . ?
C53 C18 C19 125.6(7) . . ?
C53 C18 C17 128.5(7) . . ?
C17 C18 C19 105.8(6) . . ?
C123 N9 C119 117.0(8) . . ?
C16 C15 S1 139.4(6) . . ?
C14 C15 S1 112.4(5) . . ?
C14 C15 C16 108.1(6) . . ?
C6 C11 H11 111.7 . . ?
C6 C11 C12 136.5(8) . . ?
C12 C11 H11 111.7 . . ?
C26 C25 S3 130.9(6) . . ?
C26 C25 C24 116.1(7) . . ?
C24 C25 S3 113.0(6) . . ?
C15 C14 S2 115.2(5) . . ?
C13 C14 S2 130.9(6) . . ?
C13 C14 C15 113.9(6) . . ?
C26 C41 H41A 109.1 . . ?
C26 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 C26 112.6(5) . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
N5 C53 C52 122.1(7) . . ?
N5 C53 C18 120.2(7) . . ?
C18 C53 C52 117.7(7) . . ?
C91 C92 H92 108.6 . . ?
C91 C92 C93 100.6(6) . . ?
C91 C92 C103 118.7(7) . . ?
C93 C92 H92 108.6 . . ?
C93 C92 C103 111.3(6) . . ?
C103 C92 H92 108.6 . . ?
N3 C67 H67A 107.4 . . ?
N3 C67 H67B 107.4 . . ?
N3 C67 C68 119.5(6) . . ?
H67A C67 H67B 107.0 . . ?
C68 C67 H67A 107.4 . . ?
C68 C67 H67B 107.4 . . ?
O1 C5 C6 128.0(7) . . ?
O1 C5 C4 122.4(7) . . ?
C4 C5 C6 109.6(7) . . ?
N5 C115 C116 122.6(7) . . ?
N5 C115 C120 115.9(7) . . ?
C116 C115 C120 121.4(7) . . ?
C26 C27 S4 112.8(6) . . ?
C26 C27 C28 121.1(7) . . ?
C28 C27 S4 126.1(7) . . ?
C52 C21 C20 124.5(7) . . ?
C22 C21 C52 128.9(7) . . ?
C22 C21 C20 106.6(7) . . ?
C11 C12 S1 125.8(6) . . ?
C13 C12 S1 111.2(5) . . ?
C13 C12 C11 123.0(7) . . ?
C21 C22 S3 136.9(6) . . ?
C23 C22 S3 114.7(6) . . ?
C23 C22 C21 108.4(6) . . ?
N6 C116 C115 121.9(7) . . ?
N6 C116 C117 120.0(7) . . ?
C115 C116 C117 118.0(7) . . ?
C14 C13 C54 123.7(7) . . ?
C12 C13 C14 111.5(6) . . ?
C12 C13 C54 124.7(7) . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C41 C42 C43 114.2(6) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C25 C24 S4 111.2(6) . . ?
C25 C24 C23 112.2(7) . . ?
C23 C24 S4 136.5(6) . . ?
C38 C30 C31 125.4(8) . . ?
C38 C30 C29 128.4(9) . . ?
C29 C30 C31 106.2(7) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C37 130.0(5) . . ?
C31 C32 C37 110.0(5) . . ?
C32 C31 C30 107.6(5) . . ?
C36 C31 C30 132.4(5) . . ?
C36 C31 C32 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
F4 C35 C36 120.0(5) . . ?
F4 C35 C34 120.0(5) . . ?
C36 C35 C34 120.0 . . ?
F3 C34 C33 122.5(5) . . ?
F3 C34 C35 117.5(5) . . ?
C35 C34 C33 120.0 . . ?
C30 C38 C39 126.0(9) . . ?
C30 C38 C40 127.6(9) . . ?
C40 C38 C39 106.3(8) . . ?
C124 C125 H125 122.2 . . ?
C126 C125 H125 122.2 . . ?
C126 C125 C124 115.5(8) . . ?
C117 C118 C127 119.4(8) . . ?
C117 C118 C119 119.5(7) . . ?
C117 C118 N01X 119.4(8) . . ?
C127 C118 C119 121.1(8) . . ?
N01X C118 C119 121.1(8) . . ?
C37 C29 C30 108.0(8) . . ?
C28 C29 C30 125.4(8) . . ?
C28 C29 C37 126.4(8) . . ?
C16 C17 S2 112.0(6) . . ?
C16 C17 C18 110.2(7) . . ?
C18 C17 S2 137.7(6) . . ?
C13 C54 H54A 109.2 . . ?
C13 C54 H54B 109.2 . . ?
C13 C54 C55 112.2(5) . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
N4 C91 C92 107.8(6) . . ?
N4 C91 H91A 110.1 . . ?
N4 C91 H91B 110.1 . . ?
C92 C91 H91A 110.1 . . ?
C92 C91 H91B 110.1 . . ?
H91A C91 H91B 108.5 . . ?
C125 C124 H124 119.1 . . ?
C125 C124 C117 121.8(8) . . ?
C117 C124 H124 119.1 . . ?
C118 C117 C116 121.7(8) . . ?
C118 C117 C124 119.6(7) . . ?
C124 C117 C116 118.7(7) . . ?
N4 C23 C22 109.8(7) . . ?
N4 C23 C24 138.4(7) . . ?
C22 C23 C24 111.8(7) . . ?
O2 C37 C32 122.4(8) . . ?
O2 C37 C29 129.3(8) . . ?
C29 C37 C32 108.2(7) . . ?
N4 C20 C19 134.8(7) . . ?
N4 C20 C21 107.8(6) . . ?
C21 C20 C19 117.2(7) . . ?
C67 C68 H68 103.1 . . ?
C69 C68 C67 111.7(5) . . ?
C69 C68 H68 103.1 . . ?
C81 C68 C67 114.6(7) . . ?
C81 C68 H68 103.1 . . ?
C81 C68 C69 118.7(6) . . ?
C7 C8 C9 128.6(7) . . ?
C7 C8 C10 123.0(8) . . ?
C10 C8 C9 108.4(8) . . ?
N9 C123 H123 117.7 . . ?
N9 C123 C122 124.7(9) . . ?
C122 C123 Br1A 116.7(8) . . ?
C122 C123 H123 117.7 . . ?
C00Q C123 Br1A 118.5(7) . . ?
C00Q C123 C122 124.7(9) . . ?
C118 C127 H127 119.9 . . ?
C126 C127 C118 120.1(8) . . ?
C126 C127 H127 119.9 . . ?
C6 C7 C3 108.5(7) . . ?
C8 C7 C6 125.0(8) . . ?
C8 C7 C3 126.6(7) . . ?
N9 C119 C118 116.7(8) . . ?
N9 C119 C120 121.5(8) . . ?
C120 C119 C118 121.7(8) . . ?
C00Q C119 C118 116.7(8) . . ?
C00Q C119 C120 121.5(8) . . ?
C92 C93 H93A 110.6 . . ?
C92 C93 H93B 110.6 . . ?
H93A C93 H93B 108.7 . . ?
C94 C93 C92 105.6(6) . . ?
C94 C93 H93A 110.6 . . ?
C94 C93 H93B 110.6 . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 C54 113.2(6) . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C119 C120 C115 117.5(8) . . ?
C121 C120 C115 122.4(7) . . ?
C121 C120 C119 120.0(8) . . ?
C27 C28 H28 112.2 . . ?
C29 C28 C27 135.5(8) . . ?
C29 C28 H28 112.2 . . ?
C125 C126 Br1 119.7(7) . . ?
C125 C126 H126 118.2 . . ?
C127 C126 Br1 116.7(7) . . ?
C127 C126 C125 123.6(8) . . ?
N01X C126 C125 123.6(8) . . ?
N01X C126 H126 118.2 . . ?
C92 C103 H10A 120.6 . . ?
C92 C103 H10B 86.1 . . ?
H10A C103 H10B 107.6 . . ?
C104 C103 C92 116.4(6) . . ?
C104 C103 H10A 120.3 . . ?
C104 C103 H10B 92.1 . . ?
C120 C121 H121 120.4 . . ?
C122 C121 C120 119.2(8) . . ?
C122 C121 H121 120.4 . . ?
H70A C70 H70B 107.6 . . ?
C69 C70 H70A 108.7 . . ?
C69 C70 H70B 108.7 . . ?
C69 C70 C71 114.2(6) . . ?
C71 C70 H70A 108.7 . . ?
C71 C70 H70B 108.7 . . ?
N8 C39 C38 175.0(11) . . ?
C55 C56 H56A 108.3 . . ?
C55 C56 H56B 108.3 . . ?
C55 C56 C57 115.7(6) . . ?
H56A C56 H56B 107.4 . . ?
C57 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
C68 C69 H69A 108.0 . . ?
C68 C69 H69B 108.0 . . ?
C70 C69 C68 117.4(6) . . ?
C70 C69 H69A 108.0 . . ?
C70 C69 H69B 108.0 . . ?
H69A C69 H69B 107.2 . . ?
C68 C81 H81A 107.3 . . ?
C68 C81 H81B 107.3 . . ?
C68 C81 C82 120.0(7) . . ?
H81A C81 H81B 106.9 . . ?
C82 C81 H81A 107.3 . . ?
C82 C81 H81B 107.3 . . ?
N1 C10 C8 178.1(9) . . ?
C42 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C42 C43 C44 113.4(7) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H10C C105 H10D 107.5 . . ?
C104 C105 H10C 108.5 . . ?
C104 C105 H10D 108.5 . . ?
C106 C105 H10C 108.5 . . ?
C106 C105 H10D 108.5 . . ?
C106 C105 C104 115.2(6) . . ?
C123 C122 H122 121.2 . . ?
C121 C122 C123 117.5(9) . . ?
C121 C122 H122 121.2 . . ?
H72A C72 H72B 107.8 . . ?
C71 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C71 C72 C73 113.1(6) . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C103 C104 C105 111.1(5) . . ?
C103 C104 H10E 109.4 . . ?
C103 C104 H10F 109.4 . . ?
C105 C104 H10E 109.4 . . ?
C105 C104 H10F 109.4 . . ?
H10E C104 H10F 108.0 . . ?
C70 C71 H71A 108.4 . . ?
C70 C71 H71B 108.4 . . ?
C72 C71 C70 115.4(6) . . ?
C72 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
H71A C71 H71B 107.5 . . ?
C93 C94 H94A 112.4 . . ?
C93 C94 H94B 109.0 . . ?
H94A C94 H94B 126.7 . . ?
C95 C94 C93 110.1(6) . . ?
C95 C94 H94A 86.1 . . ?
C95 C94 H94B 109.5 . . ?
C94 C95 H95A 108.5 . . ?
C94 C95 H95B 108.5 . . ?
C94 C95 C96 115.1(7) . . ?
H95A C95 H95B 107.5 . . ?
C96 C95 H95A 108.5 . . ?
C96 C95 H95B 108.5 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C43 C44 C45 110.4(6) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C56 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C56 C57 C58 111.1(7) . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C72 C73 H73A 109.0 . . ?
C72 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 C72 113.1(6) . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
H10G C107 H10H 107.8 . . ?
C106 C107 H10G 109.0 . . ?
C106 C107 H10H 109.0 . . ?
C106 C107 C108 113.0(5) . . ?
C108 C107 H10G 109.0 . . ?
C108 C107 H10H 109.0 . . ?
C81 C82 H82A 109.8 . . ?
C81 C82 H82B 109.8 . . ?
C81 C82 C83 109.4(7) . . ?
H82A C82 H82B 108.3 . . ?
C83 C82 H82A 109.8 . . ?
C83 C82 H82B 109.8 . . ?
H10I C109 H10J 107.5 . . ?
C108 C109 H10I 108.5 . . ?
C108 C109 H10J 108.5 . . ?
C108 C109 C110 114.9(6) . . ?
C110 C109 H10I 108.5 . . ?
C110 C109 H10J 108.5 . . ?
C105 C106 C107 115.9(5) . . ?
C105 C106 H10K 108.3 . . ?
C105 C106 H10L 108.3 . . ?
C107 C106 H10K 108.3 . . ?
C107 C106 H10L 108.3 . . ?
H10K C106 H10L 107.4 . . ?
C82 C83 H83A 108.8 . . ?
C82 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 C82 113.9(7) . . ?
C84 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
H99A C99 H99B 108.0 . . ?
C98 C99 H99A 109.4 . . ?
C98 C99 H99B 109.4 . . ?
C98 C99 C100 111.2(8) . . ?
C100 C99 H99A 109.4 . . ?
C100 C99 H99B 109.4 . . ?
C107 C108 H10M 108.7 . . ?
C107 C108 H10N 108.7 . . ?
C109 C108 C107 114.4(6) . . ?
C109 C108 H10M 108.7 . . ?
C109 C108 H10N 108.7 . . ?
H10M C108 H10N 107.6 . . ?
C126 N01X C118 120.1(8) . . ?
C123 C00Q C119 117.0(8) . . ?
C123 C00Q H00Q 121.5 . . ?
C119 C00Q H00Q 121.5 . . ?
N7 C40 C38 177.1(10) . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 C44 112.1(7) . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H48A C48 H48B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 C49 110.7(6) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C73 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C73 C74 C75 112.4(7) . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C60 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
C60 C61 C62 112.8(6) . . ?
C62 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C74 C75 H75A 109.1 . . ?
C74 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 C74 112.6(7) . . ?
C76 C75 H75A 109.1 . . ?
C76 C75 H75B 109.1 . . ?
C61 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C59 C60 C61 113.2(7) . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
H78A C78 H78B 107.8 . . ?
C79 C78 H78A 109.1 . . ?
C79 C78 H78B 109.1 . . ?
C79 C78 C77 112.7(8) . . ?
C77 C78 H78A 109.0 . . ?
C77 C78 H78B 109.1 . . ?
C109 C110 H11A 108.9 . . ?
C109 C110 H11B 108.9 . . ?
C109 C110 C111 113.5(5) . . ?
H11A C110 H11B 107.7 . . ?
C111 C110 H11A 108.9 . . ?
C111 C110 H11B 108.9 . . ?
C110 C111 H11C 108.8 . . ?
C110 C111 H11D 108.8 . . ?
H11C C111 H11D 107.7 . . ?
C112 C111 C110 113.8(6) . . ?
C112 C111 H11C 108.8 . . ?
C112 C111 H11D 108.8 . . ?
H11E C113 H11F 107.8 . . ?
C114 C113 H11E 109.1 . . ?
C114 C113 H11F 109.1 . . ?
C114 C113 C112 112.6(7) . . ?
C112 C113 H11E 109.1 . . ?
C112 C113 H11F 109.1 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C95 C96 H96A 110.5 . . ?
C95 C96 H96B 110.5 . . ?
C95 C96 C97 106.2(5) . . ?
H96A C96 H96B 108.7 . . ?
C97 C96 H96A 110.5 . . ?
C97 C96 H96B 110.5 . . ?
C111 C112 C113 112.3(6) . . ?
C111 C112 H11J 109.1 . . ?
C111 C112 H11K 109.1 . . ?
C113 C112 H11J 109.1 . . ?
C113 C112 H11K 109.1 . . ?
H11J C112 H11K 107.9 . . ?
C96 C97 H97A 109.6 . . ?
C96 C97 H97B 109.6 . . ?
H97A C97 H97B 108.1 . . ?
C98 C97 C96 110.4(6) . . ?
C98 C97 H97A 109.6 . . ?
C98 C97 H97B 109.6 . . ?
C99 C98 H98A 108.0 . . ?
C99 C98 H98B 108.0 . . ?
C97 C98 C99 117.3(7) . . ?
C97 C98 H98A 108.0 . . ?
C97 C98 H98B 108.0 . . ?
H98A C98 H98B 107.2 . . ?
H10O C101 H10P 107.6 . . ?
C100 C101 H10O 108.7 . . ?
C100 C101 H10P 108.7 . . ?
C100 C101 C102 114.2(7) . . ?
C102 C101 H10O 108.7 . . ?
C102 C101 H10P 108.7 . . ?
C99 C100 H10Q 109.2 . . ?
C99 C100 H10R 109.2 . . ?
C101 C100 C99 112.2(6) . . ?
C101 C100 H10Q 109.2 . . ?
C101 C100 H10R 109.2 . . ?
H10Q C100 H10R 107.9 . . ?
C101 C102 H10S 109.5 . . ?
C101 C102 H10T 109.5 . . ?
C101 C102 H10U 109.5 . . ?
H10S C102 H10T 109.5 . . ?
H10S C102 H10U 109.5 . . ?
H10T C102 H10U 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
C78 C79 C80 112.0(8) . . ?
C78 C79 H79A 109.2 . . ?
C78 C79 H79B 109.2 . . ?
C80 C79 H79A 109.2 . . ?
C80 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C83 C84 H84A 108.7 . . ?
C83 C84 H84B 108.7 . . ?
C83 C84 C85 114.2(8) . . ?
H84A C84 H84B 107.6 . . ?
C85 C84 H84A 108.7 . . ?
C85 C84 H84B 108.7 . . ?
C78 C77 H77A 109.4 . . ?
C78 C77 H77B 109.4 . . ?
C78 C77 C76 111.1(7) . . ?
H77A C77 H77B 108.0 . . ?
C76 C77 H77A 109.4 . . ?
C76 C77 H77B 109.4 . . ?
H87A C87 H87B 107.7 . . ?
C86 C87 H87A 108.9 . . ?
C86 C87 H87B 108.9 . . ?
C88 C87 H87A 108.9 . . ?
C88 C87 H87B 108.9 . . ?
C88 C87 C86 113.3(7) . . ?
C87 C86 H86A 109.2 . . ?
C87 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C85 C86 C87 112.2(6) . . ?
C85 C86 H86A 109.2 . . ?
C85 C86 H86B 109.2 . . ?
C87 C88 H88A 108.5 . . ?
C87 C88 H88B 108.4 . . ?
C87 C88 C89 115.3(7) . . ?
H88A C88 H88B 107.5 . . ?
C89 C88 H88A 108.5 . . ?
C89 C88 H88B 108.5 . . ?
C88 C89 H89A 108.9 . . ?
C88 C89 H89B 109.0 . . ?
C88 C89 C90 113.2(8) . . ?
H89A C89 H89B 107.8 . . ?
C90 C89 H89A 108.9 . . ?
C90 C89 H89B 108.9 . . ?
C84 C85 C86 113.9(7) . . ?
C84 C85 H85A 108.8 . . ?
C84 C85 H85B 108.8 . . ?
C86 C85 H85A 108.8 . . ?
C86 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
C89 C90 H90A 110.9 . . ?
C89 C90 H90B 110.0 . . ?
C89 C90 H90C 107.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C75 C76 C77 113.9(7) . . ?
C75 C76 H76A 108.8 . . ?
C75 C76 H76B 108.8 . . ?
C77 C76 H76A 108.8 . . ?
C77 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C51 C50 C49 111.1(7) . . ?
H50A C50 H50B 108.0 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C45 C46 C47 114.3(7) . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C48 C47 C46 113.1(6) . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 109.0 . . ?
C46 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C48 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
C50 C49 C48 110.0(6) . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64 H64A 122.5 . . ?
C63 C64 H64B 97.3 . . ?
C63 C64 H64C 107.6 . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 C57 113.0(8) . . ?
C59 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C64 C63 C62 112.7(7) . . ?
H63A C63 H63B 107.8 . . ?
C62 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C58 C59 C60 113.4(8) . . ?
C58 C59 H59A 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C61 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C63 C62 C61 112.1(7) . . ?
C63 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C15 C14 S2 -178.9(3) . . . . ?
S1 C15 C14 C13 1.8(8) . . . . ?
S1 C12 C13 C14 2.3(7) . . . . ?
S1 C12 C13 C54 -174.5(5) . . . . ?
S4 C27 C28 C29 1.9(13) . . . . ?
S4 C24 C23 N4 -1.6(14) . . . . ?
S4 C24 C23 C22 178.0(6) . . . . ?
S3 C25 C24 S4 -178.4(3) . . . . ?
S3 C25 C24 C23 1.8(8) . . . . ?
S3 C22 C23 N4 -178.4(4) . . . . ?
S3 C22 C23 C24 1.9(8) . . . . ?
S2 C14 C13 C12 178.2(5) . . . . ?
S2 C14 C13 C54 -4.9(10) . . . . ?
N3 C19 C18 C53 179.5(6) . . . . ?
N3 C19 C18 C17 2.0(7) . . . . ?
N3 C19 C20 N4 -0.8(13) . . . . ?
N3 C19 C20 C21 -175.6(7) . . . . ?
N3 C16 C15 S1 0.9(14) . . . . ?
N3 C16 C15 C14 -178.5(7) . . . . ?
N3 C16 C17 S2 178.9(4) . . . . ?
N3 C16 C17 C18 0.5(8) . . . . ?
N3 C67 C68 C69 174.1(7) . . . . ?
N3 C67 C68 C81 35.4(11) . . . . ?
N6 C52 C53 N5 1.3(10) . . . . ?
N6 C52 C53 C18 -176.8(6) . . . . ?
N6 C52 C21 C22 0.0(11) . . . . ?
N6 C52 C21 C20 -179.1(6) . . . . ?
N6 C116 C117 C118 178.4(6) . . . . ?
N6 C116 C117 C124 -4.0(10) . . . . ?
F2 C66 C1 F1 1.2(5) . . . . ?
F2 C66 C1 C2 179.1(5) . . . . ?
Br1A C123 C122 C121 -173.3(6) . . . . ?
Br1A C123 C00Q C119 173.0(5) . . . . ?
N5 C115 C116 N6 0.6(10) . . . . ?
N5 C115 C116 C117 -179.3(6) . . . . ?
N5 C115 C120 C119 179.2(6) . . . . ?
N5 C115 C120 C121 3.4(10) . . . . ?
F4 C35 C34 F3 0.7(5) . . . . ?
F4 C35 C34 C33 -179.0(5) . . . . ?
F1 C1 C2 C3 177.9(5) . . . . ?
C52 N6 C116 C115 0.6(9) . . . . ?
C52 N6 C116 C117 -179.5(6) . . . . ?
C52 C21 C22 S3 -1.1(12) . . . . ?
C52 C21 C22 C23 -178.8(7) . . . . ?
C52 C21 C20 N4 178.7(6) . . . . ?
C52 C21 C20 C19 -5.2(10) . . . . ?
C9 C8 C7 C6 -5.2(13) . . . . ?
C9 C8 C7 C3 176.0(7) . . . . ?
C19 N3 C16 C15 178.7(7) . . . . ?
C19 N3 C16 C17 0.8(7) . . . . ?
C19 N3 C67 C68 80.2(10) . . . . ?
C19 C18 C53 N5 178.8(6) . . . . ?
C19 C18 C53 C52 -3.0(10) . . . . ?
C19 C18 C17 S2 -179.3(6) . . . . ?
C19 C18 C17 C16 -1.6(8) . . . . ?
C6 C11 C12 S1 5.0(12) . . . . ?
C6 C11 C12 C13 -177.2(7) . . . . ?
C26 C25 C24 S4 1.3(8) . . . . ?
C26 C25 C24 C23 -178.4(6) . . . . ?
C26 C41 C42 C43 60.4(10) . . . . ?
C26 C27 C28 C29 -177.7(8) . . . . ?
C4 C65 C66 F2 -179.0(5) . . . . ?
C4 C65 C66 C1 0.0 . . . . ?
C4 C3 C7 C6 -3.3(6) . . . . ?
C4 C3 C7 C8 175.6(6) . . . . ?
C65 C4 C3 C2 0.0 . . . . ?
C65 C4 C3 C7 -179.7(4) . . . . ?
C65 C4 C5 O1 0.1(9) . . . . ?
C65 C4 C5 C6 -178.0(4) . . . . ?
C65 C66 C1 F1 -177.9(5) . . . . ?
C65 C66 C1 C2 0.0 . . . . ?
C66 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C7 179.6(5) . . . . ?
C2 C3 C7 C6 177.0(4) . . . . ?
C2 C3 C7 C8 -4.0(10) . . . . ?
C3 C4 C65 C66 0.0 . . . . ?
C3 C4 C5 O1 178.2(6) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C16 N3 C19 C18 -1.8(7) . . . . ?
C16 N3 C19 C20 178.3(7) . . . . ?
C16 N3 C67 C68 -88.9(8) . . . . ?
C16 C15 C14 S2 0.6(7) . . . . ?
C16 C15 C14 C13 -178.7(6) . . . . ?
C18 C19 C20 N4 179.3(7) . . . . ?
C18 C19 C20 C21 4.5(9) . . . . ?
N9 C123 C122 C121 2.5(12) . . . . ?
N9 C119 C120 C115 -179.4(6) . . . . ?
N9 C119 C120 C121 -3.5(11) . . . . ?
C15 S1 C12 C11 176.9(6) . . . . ?
C15 S1 C12 C13 -1.1(5) . . . . ?
C15 C16 C17 S2 0.5(8) . . . . ?
C15 C16 C17 C18 -177.9(6) . . . . ?
C15 C14 C13 C12 -2.7(8) . . . . ?
C15 C14 C13 C54 174.2(6) . . . . ?
C11 C6 C5 O1 4.0(12) . . . . ?
C11 C6 C5 C4 -177.9(6) . . . . ?
C11 C6 C7 C3 178.9(6) . . . . ?
C11 C6 C7 C8 -0.1(12) . . . . ?
C11 C12 C13 C14 -175.8(6) . . . . ?
C11 C12 C13 C54 7.4(10) . . . . ?
C25 S3 C22 C21 -178.3(8) . . . . ?
C25 S3 C22 C23 -0.7(5) . . . . ?
C25 C26 C41 C42 -101.2(8) . . . . ?
C25 C26 C27 S4 1.7(7) . . . . ?
C25 C26 C27 C28 -178.6(6) . . . . ?
C25 C24 C23 N4 178.1(8) . . . . ?
C25 C24 C23 C22 -2.3(8) . . . . ?
C14 S2 C17 C16 -0.1(5) . . . . ?
C14 S2 C17 C18 177.7(8) . . . . ?
C14 C13 C54 C55 -98.3(8) . . . . ?
C41 C26 C25 S3 -1.9(10) . . . . ?
C41 C26 C25 C24 178.4(6) . . . . ?
C41 C26 C27 S4 -178.7(5) . . . . ?
C41 C26 C27 C28 1.0(11) . . . . ?
C41 C42 C43 C44 177.4(7) . . . . ?
C53 N5 C115 C116 -0.7(9) . . . . ?
C53 N5 C115 C120 177.3(6) . . . . ?
C53 C52 C21 C22 -179.3(6) . . . . ?
C53 C52 C21 C20 1.6(10) . . . . ?
C53 C18 C17 S2 3.4(12) . . . . ?
C53 C18 C17 C16 -178.9(6) . . . . ?
C92 C93 C94 C95 -115.1(8) . . . . ?
C92 C103 C104 C105 -155.0(6) . . . . ?
C67 N3 C19 C18 -171.8(7) . . . . ?
C67 N3 C19 C20 8.3(13) . . . . ?
C67 N3 C16 C15 -9.6(11) . . . . ?
C67 N3 C16 C17 172.5(6) . . . . ?
C67 C68 C69 C70 -64.0(9) . . . . ?
C67 C68 C81 C82 -167.1(9) . . . . ?
C5 C6 C11 C12 -0.2(13) . . . . ?
C5 C6 C7 C3 3.2(7) . . . . ?
C5 C6 C7 C8 -175.8(7) . . . . ?
C5 C4 C65 C66 177.9(5) . . . . ?
C5 C4 C3 C2 -178.3(4) . . . . ?
C5 C4 C3 C7 2.0(5) . . . . ?
C115 N5 C53 C52 -0.2(9) . . . . ?
C115 N5 C53 C18 177.9(6) . . . . ?
C115 C116 C117 C118 -1.8(10) . . . . ?
C115 C116 C117 C124 175.9(6) . . . . ?
C115 C120 C121 C122 179.0(7) . . . . ?
C27 S4 C24 C25 -0.2(5) . . . . ?
C27 S4 C24 C23 179.4(8) . . . . ?
C27 C26 C25 S3 177.8(5) . . . . ?
C27 C26 C25 C24 -1.9(9) . . . . ?
C27 C26 C41 C42 79.2(8) . . . . ?
C21 C52 C53 N5 -179.4(6) . . . . ?
C21 C52 C53 C18 2.5(9) . . . . ?
C21 C22 C23 N4 -0.2(8) . . . . ?
C21 C22 C23 C24 -179.9(6) . . . . ?
C12 S1 C15 C16 -179.7(8) . . . . ?
C12 S1 C15 C14 -0.4(5) . . . . ?
C12 C13 C54 C55 78.2(8) . . . . ?
C22 S3 C25 C26 179.7(7) . . . . ?
C22 S3 C25 C24 -0.6(5) . . . . ?
C22 C21 C20 N4 -0.6(7) . . . . ?
C22 C21 C20 C19 175.5(6) . . . . ?
C116 N6 C52 C53 -1.5(9) . . . . ?
C116 N6 C52 C21 179.2(6) . . . . ?
C116 C115 C120 C119 -2.7(10) . . . . ?
C116 C115 C120 C121 -178.5(6) . . . . ?
C13 C54 C55 C56 56.4(9) . . . . ?
C42 C43 C44 C45 -68.8(11) . . . . ?
C24 S4 C27 C26 -0.9(5) . . . . ?
C24 S4 C27 C28 179.5(6) . . . . ?
C30 C31 C36 C35 179.6(6) . . . . ?
C30 C29 C37 O2 -178.9(7) . . . . ?
C30 C29 C37 C32 -2.5(8) . . . . ?
C30 C29 C28 C27 -177.6(7) . . . . ?
C33 C32 C31 C30 -179.7(4) . . . . ?
C33 C32 C31 C36 0.0 . . . . ?
C33 C32 C37 O2 -2.5(9) . . . . ?
C33 C32 C37 C29 -179.2(4) . . . . ?
C32 C33 C34 F3 -179.6(5) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C31 C30 C38 C39 -2.1(12) . . . . ?
C31 C30 C38 C40 -177.7(7) . . . . ?
C31 C30 C29 C37 2.0(7) . . . . ?
C31 C30 C29 C28 177.7(7) . . . . ?
C31 C32 C37 O2 178.8(6) . . . . ?
C31 C32 C37 C29 2.2(6) . . . . ?
C31 C36 C35 F4 179.0(5) . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 F3 179.6(5) . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C34 C33 C32 C37 -178.5(5) . . . . ?
C38 C30 C31 C32 -179.7(6) . . . . ?
C38 C30 C31 C36 0.6(10) . . . . ?
C38 C30 C29 C37 -179.0(7) . . . . ?
C38 C30 C29 C28 -3.3(12) . . . . ?
C125 C124 C117 C116 -179.7(6) . . . . ?
C125 C124 C117 C118 -1.9(10) . . . . ?
C125 C126 N01X C118 -0.2(12) . . . . ?
C118 C127 C126 Br1 179.6(5) . . . . ?
C118 C127 C126 C125 -0.2(12) . . . . ?
C118 C119 C120 C115 1.8(10) . . . . ?
C118 C119 C120 C121 177.7(7) . . . . ?
C118 C119 C00Q C123 -178.0(7) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?
C29 C30 C31 C36 179.7(4) . . . . ?
C29 C30 C38 C39 179.1(7) . . . . ?
C29 C30 C38 C40 3.5(14) . . . . ?
C17 S2 C14 C15 -0.3(5) . . . . ?
C17 S2 C14 C13 178.8(7) . . . . ?
C17 C16 C15 S1 178.7(6) . . . . ?
C17 C16 C15 C14 -0.7(8) . . . . ?
C17 C18 C53 N5 -4.4(11) . . . . ?
C17 C18 C53 C52 173.8(6) . . . . ?
C54 C55 C56 C57 -179.9(8) . . . . ?
C91 N4 C23 C22 160.4(6) . . . . ?
C91 N4 C23 C24 -20.0(12) . . . . ?
C91 N4 C20 C19 27.4(12) . . . . ?
C91 N4 C20 C21 -157.5(6) . . . . ?
C91 C92 C93 C94 -148.0(7) . . . . ?
C91 C92 C103 C104 67.4(9) . . . . ?
C124 C125 C126 Br1 -179.1(5) . . . . ?
C124 C125 C126 C127 0.7(11) . . . . ?
C124 C125 C126 N01X 0.7(11) . . . . ?
C117 C118 C127 C126 -1.5(10) . . . . ?
C117 C118 C119 N9 -179.7(6) . . . . ?
C117 C118 C119 C120 -0.9(11) . . . . ?
C117 C118 C119 C00Q -179.7(6) . . . . ?
C117 C118 N01X C126 -1.5(10) . . . . ?
C23 N4 C91 C92 -103.0(7) . . . . ?
C23 N4 C20 C19 -174.6(7) . . . . ?
C23 N4 C20 C21 0.5(7) . . . . ?
C37 C32 C31 C30 -0.9(5) . . . . ?
C37 C32 C31 C36 178.8(4) . . . . ?
C37 C29 C28 C27 -2.7(14) . . . . ?
C20 N4 C91 C92 52.7(9) . . . . ?
C20 N4 C23 C22 -0.2(7) . . . . ?
C20 N4 C23 C24 179.4(8) . . . . ?
C20 C19 C18 C53 -0.6(10) . . . . ?
C20 C19 C18 C17 -178.1(6) . . . . ?
C20 C21 C22 S3 178.2(6) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C68 C81 C82 C83 -178.6(10) . . . . ?
C123 N9 C119 C118 -178.0(7) . . . . ?
C123 N9 C119 C120 3.2(11) . . . . ?
C127 C118 C117 C116 -179.9(6) . . . . ?
C127 C118 C117 C124 2.4(10) . . . . ?
C127 C118 C119 N9 1.0(10) . . . . ?
C127 C118 C119 C120 179.9(6) . . . . ?
C7 C6 C11 C12 -175.0(7) . . . . ?
C7 C6 C5 O1 179.9(7) . . . . ?
C7 C6 C5 C4 -2.0(7) . . . . ?
C119 N9 C123 C122 -2.7(12) . . . . ?
C119 C118 C117 C116 0.9(10) . . . . ?
C119 C118 C117 C124 -176.8(6) . . . . ?
C119 C118 C127 C126 177.8(7) . . . . ?
C119 C118 N01X C126 177.8(7) . . . . ?
C119 C120 C121 C122 3.3(11) . . . . ?
C93 C92 C91 N4 -175.4(6) . . . . ?
C93 C92 C103 C104 -48.5(9) . . . . ?
C93 C94 C95 C96 61.9(11) . . . . ?
C55 C56 C57 C58 175.5(9) . . . . ?
C120 C115 C116 N6 -177.4(6) . . . . ?
C120 C115 C116 C117 2.7(10) . . . . ?
C120 C119 C00Q C123 3.2(11) . . . . ?
C120 C121 C122 C123 -2.7(11) . . . . ?
C28 C29 C37 O2 5.4(13) . . . . ?
C28 C29 C37 C32 -178.2(6) . . . . ?
C126 C125 C124 C117 0.3(10) . . . . ?
C103 C92 C91 N4 63.0(9) . . . . ?
C103 C92 C93 C94 -21.3(9) . . . . ?
C56 C57 C58 C59 178.4(9) . . . . ?
C69 C68 C81 C82 57.3(14) . . . . ?
C69 C70 C71 C72 179.6(6) . . . . ?
C81 C68 C69 C70 72.9(10) . . . . ?
C81 C82 C83 C84 -149.1(11) . . . . ?
C10 C8 C7 C6 172.8(7) . . . . ?
C10 C8 C7 C3 -6.0(12) . . . . ?
C43 C44 C45 C46 176.6(9) . . . . ?
C122 C123 C00Q C119 -2.7(12) . . . . ?
C72 C73 C74 C75 177.1(7) . . . . ?
C104 C105 C106 C107 -78.9(10) . . . . ?
C71 C70 C69 C68 178.1(6) . . . . ?
C71 C72 C73 C74 -175.4(7) . . . . ?
C94 C95 C96 C97 142.0(10) . . . . ?
C95 C96 C97 C98 33.2(14) . . . . ?
C44 C45 C46 C47 156.1(9) . . . . ?
C57 C58 C59 C60 -99.2(13) . . . . ?
C73 C72 C71 C70 -179.1(7) . . . . ?
C73 C74 C75 C76 -91.8(10) . . . . ?
C82 C83 C84 C85 -151.8(11) . . . . ?
C109 C110 C111 C112 -174.8(13) . . . . ?
C106 C105 C104 C103 -167.4(5) . . . . ?
C106 C107 C108 C109 -178.3(11) . . . . ?
C83 C84 C85 C86 -177.9(9) . . . . ?
C108 C107 C106 C105 178.9(9) . . . . ?
C108 C109 C110 C111 168.7(13) . . . . ?
N01X C118 C117 C116 -179.9(6) . . . . ?
N01X C118 C117 C124 2.4(10) . . . . ?
N01X C118 C119 C120 179.9(6) . . . . ?
N01X C118 C119 C00Q 1.0(10) . . . . ?
C00Q C123 C122 C121 2.5(12) . . . . ?
C00Q C119 C120 C115 -179.4(6) . . . . ?
C00Q C119 C120 C121 -3.5(11) . . . . ?
C45 C46 C47 C48 66.6(15) . . . . ?
C74 C75 C76 C77 125.6(10) . . . . ?
C61 C60 C59 C58 171.0(9) . . . . ?
C60 C61 C62 C63 -83.8(9) . . . . ?
C78 C77 C76 C75 -133.0(9) . . . . ?
C110 C109 C108 C107 177.3(12) . . . . ?
C110 C111 C112 C113 -175.4(13) . . . . ?
C114 C113 C112 C111 -161.1(13) . . . . ?
C96 C97 C98 C99 143.0(10) . . . . ?
C98 C99 C100 C101 73.0(16) . . . . ?
C100 C99 C98 C97 -172.6(9) . . . . ?
C102 C101 C100 C99 -179.2(16) . . . . ?
C79 C78 C77 C76 -162.4(7) . . . . ?
C77 C78 C79 C80 130.5(13) . . . . ?
C87 C86 C85 C84 58.5(12) . . . . ?
C87 C88 C89 C90 -170.7(14) . . . . ?
C86 C87 C88 C89 47.5(18) . . . . ?
C88 C87 C86 C85 136.7(11) . . . . ?
C51 C50 C49 C48 175.5(11) . . . . ?
C47 C48 C49 C50 142.3(13) . . . . ?
C49 C48 C47 C46 156.1(10) . . . . ?
C64 C63 C62 C61 -68.4(13) . . . . ?
C62 C61 C60 C59 -67.9(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.135 0.106 0.321 30.7 2.8 ?
2 -0.019 0.382 0.653 14.7 1.0 ?
3 0.000 0.500 0.500 33.9 2.2 ?
4 0.019 0.618 0.347 14.7 1.0 ?
5 -0.135 0.894 0.679 30.7 2.7 ?
6 0.237 0.948 0.612 141.4 6.9 ?
7 0.371 0.016 0.941 9.0 0.1 ?
8 0.629 -0.016 0.059 9.0 0.0 ?
9 0.763 0.052 0.388 141.4 7.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
_vrf_PLAT026_240517lulgpz143782_0m 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        30% Check
RESPONSE: The crystal was weakly diffracting even on MetalJet X-ray source 
at low temperature. The weak diffraction and overall moderate quality of the 
sample lead to this B level alert.
;
_vrf_PLAT082_240517lulgpz143782_0m 
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: Sse above.
;
_vrf_PLAT084_240517lulgpz143782_0m 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: Sse above.
;
_vrf_PLAT230_240517lulgpz143782_0m 
;
PROBLEM: Hirshfeld Test Diff for    C42      --C43      .        7.4 s.u.
RESPONSE: This Level B alert results from the presence of highly flexible 
carbon chains. 
;
