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

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

data_scz_20210110_2195_0m
_database_code_depnum_ccdc_archive 'CCDC 2183266'
loop_
_audit_author_name
_audit_author_address
'Cheng-Zhe Sun'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
_audit_creation_date             2022-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BTIC-γ-2CN
_chemical_formula_moiety         'C78 H16 N10 O2 S5, C84 H16 N10 O2 S5, C O'
_chemical_formula_sum            'C154 H125 Cl0.25 N30 O4 S10'
_chemical_formula_weight         2789.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.0812(16)
_cell_length_b                   39.023(3)
_cell_length_c                   26.401(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.851(5)
_cell_angle_gamma                90
_cell_volume                     19166(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5821
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            407820
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.013
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20304
_reflns_number_total             35021
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1773
_refine_ls_number_reflns         35021
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.2083
_refine_ls_R_factor_gt           0.1496
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3478
_refine_ls_wR_factor_ref         0.3892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C137-C136 = C136-C134
 1.5 with sigma of 0.02
 C135-C134
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C153) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C164) \\sim Ueq, Uanis(C130) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C137) \\sim Ueq, Uanis(C136) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C147) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C134) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C49) \\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C155(H155), C158(H158), C161(H161), C3(H3), C4(H4), C7(H7), C11(H11),
 C20(H20), C24(H24), C27(H27), C28(H28), C59(H59), C60(H60), C66(H66), C67(H67),
  C76(H76), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83), C86(H86),
 C99(H99), C102(H102), C103(H103), C106(H106), C107(H107), C108(H108),
 C109(H109), C122(H122), C123(H123), C124(H124)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.64946(12) 0.43479(5) 0.29764(9) 0.0700(6) Uani 1 1 d . . . . .
S2 S 0.30077(12) 0.27117(5) 0.40649(9) 0.0695(6) Uani 1 1 d . . . . .
S3 S 0.49765(12) 0.50481(5) 0.32993(9) 0.0700(6) Uani 1 1 d . . . . .
S4 S 0.26957(13) 0.49491(5) 0.40792(10) 0.0745(6) Uani 1 1 d . . . . .
S5 S 0.21173(11) 0.36503(5) 0.43910(9) 0.0625(5) Uani 1 1 d . . . . .
S6 S 0.89574(11) 0.50545(4) 0.36497(9) 0.0631(5) Uani 1 1 d . . . . .
S7 S 0.67239(11) 0.73668(4) 0.41915(9) 0.0611(5) Uani 1 1 d . . . . .
S8 S 0.53002(12) 0.53782(5) 0.50784(10) 0.0697(6) Uani 1 1 d . . . . .
S9 S 0.55419(10) 0.66976(4) 0.49320(9) 0.0633(5) Uani 1 1 d . . . . .
S10 S 0.71980(11) 0.47456(4) 0.42611(8) 0.0594(5) Uani 1 1 d . . . . .
O1 O 0.3416(4) 0.20629(14) 0.4119(3) 0.090(2) Uani 1 1 d . . . . .
O2 O 0.7576(3) 0.40701(16) 0.2692(3) 0.0827(18) Uani 1 1 d . . . . .
O3 O 1.0071(3) 0.50647(14) 0.3250(3) 0.0787(17) Uani 1 1 d . . . . .
O4 O 0.7406(3) 0.79262(13) 0.3997(3) 0.0827(19) Uani 1 1 d . . . . .
N1 N 1.0465(8) 0.2168(4) 0.1566(6) 0.170(6) Uani 1 1 d . . . . .
N2 N 0.4917(3) 0.40628(14) 0.3427(3) 0.0609(17) Uani 1 1 d . . . . .
N3 N 0.3708(3) 0.35285(15) 0.3731(3) 0.0676(19) Uani 1 1 d . . . . .
N4 N 0.6610(7) -0.0031(3) 0.4195(7) 0.197(7) Uani 1 1 d . . . . .
N5 N 0.9902(6) 0.5287(3) 0.1991(4) 0.131(4) Uani 1 1 d . . . . .
N6 N 0.8108(6) 0.5639(3) 0.2566(5) 0.122(4) Uani 1 1 d . . . . .
N7 N 0.3380(4) 0.49433(17) 0.3811(3) 0.0698(19) Uani 1 1 d . . . . .
N8 N 0.2572(4) 0.45386(16) 0.4168(3) 0.0684(18) Uani 1 1 d . . . . .
N9 N 0.0686(6) 0.2082(3) 0.5060(6) 0.136(4) Uani 1 1 d . . . . .
N10 N 0.1000(6) 0.1017(2) 0.5079(4) 0.118(3) Uani 1 1 d . . . . .
N11 N 1.3734(7) 0.6075(5) 0.1465(6) 0.177(6) Uani 1 1 d . . . . .
C155 C 0.9519(4) 0.4391(2) 0.3564(3) 0.063(2) Uani 1 1 d . . . . .
H155 H 0.944557 0.415452 0.361971 0.075 Uiso 1 1 calc R U . . .
N13 N 0.7702(3) 0.56800(14) 0.4009(3) 0.0577(16) Uani 1 1 d . . . . .
C157 C 0.7117(4) 0.57651(17) 0.4215(3) 0.0517(18) Uani 1 1 d . . . . .
N15 N 0.6946(3) 0.64273(14) 0.4155(2) 0.0538(15) Uani 1 1 d . . . . .
C158 C 0.6105(4) 0.79771(17) 0.4467(3) 0.061(2) Uani 1 1 d . . . . .
H158 H 0.573775 0.806148 0.462448 0.073 Uiso 1 1 calc R U . . .
C160 C 0.7342(5) 0.85376(19) 0.3938(4) 0.069(2) Uani 1 1 d . . . . .
N18 N 1.1104(7) 0.9388(4) 0.2835(5) 0.160(6) Uani 1 1 d . . . . .
C154 C 1.0630(4) 0.4194(2) 0.3260(3) 0.065(2) Uani 1 1 d . . . . .
C156 C 0.5981(4) 0.58011(18) 0.4758(3) 0.0562(19) Uani 1 1 d . . . . .
N21 N 0.5447(3) 0.57868(14) 0.5013(3) 0.0606(17) Uani 1 1 d . . . . .
N22 N 0.5879(3) 0.52134(14) 0.4777(2) 0.0552(15) Uani 1 1 d . . . . .
C159 C 0.6295(5) 0.85995(19) 0.4255(3) 0.068(2) Uani 1 1 d . . . . .
N24 N 0.5403(6) 0.93948(19) 0.4298(3) 0.105(3) Uani 1 1 d . . . . .
N25 N 0.4681(5) 0.8443(2) 0.4685(4) 0.092(3) Uani 1 1 d . . . . .
C161 C 0.7603(5) 0.92121(19) 0.3818(4) 0.079(3) Uani 1 1 d . . . . .
H161 H 0.770605 0.944816 0.378412 0.095 Uiso 1 1 calc R U . . .
N27 N 1.1517(5) 0.3427(2) 0.3038(3) 0.104(3) Uani 1 1 d . . . . .
N28 N 0.9725(7) 0.3514(3) 0.3742(6) 0.149(5) Uani 1 1 d . . . . .
C1 C 1.0302(9) 0.2437(4) 0.1655(7) 0.139(5) Uani 1 1 d . . . . .
C2 C 1.0084(9) 0.2768(4) 0.1778(5) 0.125(5) Uani 1 1 d . . . . .
C3 C 0.9465(8) 0.2841(4) 0.1946(6) 0.123(4) Uani 1 1 d . . . . .
H3 H 0.916297 0.265656 0.199820 0.148 Uiso 1 1 calc R U . . .
C4 C 0.9276(7) 0.3158(3) 0.2038(6) 0.122(4) Uani 1 1 d . . . . .
H4 H 0.883139 0.319420 0.213621 0.146 Uiso 1 1 calc R U . . .
C5 C 0.9708(5) 0.3442(3) 0.1996(4) 0.091(3) Uani 1 1 d . . . . .
C6 C 0.9469(5) 0.3801(3) 0.2084(3) 0.085(3) Uani 1 1 d . . . . .
C7 C 0.8854(5) 0.3853(3) 0.2290(4) 0.082(3) Uani 1 1 d . . . . .
H7 H 0.860422 0.366219 0.238814 0.098 Uiso 1 1 calc R U . . .
C8 C 0.8623(5) 0.4176(3) 0.2347(3) 0.079(3) Uani 1 1 d . . . . .
C9 C 0.7978(5) 0.4276(3) 0.2542(4) 0.079(3) Uani 1 1 d . . . . .
C10 C 0.7915(5) 0.4649(3) 0.2512(4) 0.077(3) Uani 1 1 d . . . . .
C11 C 0.7375(5) 0.4837(3) 0.2642(3) 0.079(3) Uani 1 1 d . . . . .
H11 H 0.742888 0.507643 0.259587 0.094 Uiso 1 1 calc R U . . .
C12 C 0.6761(5) 0.4758(2) 0.2828(3) 0.070(2) Uani 1 1 d . . . . .
C13 C 0.5758(4) 0.4511(2) 0.3160(3) 0.0563(19) Uani 1 1 d . . . . .
C14 C 0.5179(4) 0.43841(19) 0.3334(3) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.4268(4) 0.41176(18) 0.3595(3) 0.0590(19) Uani 1 1 d . . . . .
C16 C 0.3765(4) 0.38903(19) 0.3737(3) 0.062(2) Uani 1 1 d . . . . .
C17 C 0.3150(4) 0.34476(16) 0.3953(3) 0.0557(19) Uani 1 1 d . . . . .
C18 C 0.2844(4) 0.31451(18) 0.4093(3) 0.0556(19) Uani 1 1 d . . . . .
C19 C 0.2296(5) 0.26186(19) 0.4366(3) 0.067(2) Uani 1 1 d . . . . .
C20 C 0.2076(5) 0.22902(19) 0.4498(3) 0.070(2) Uani 1 1 d . . . . .
H20 H 0.164773 0.229340 0.462454 0.084 Uiso 1 1 calc R U . . .
C21 C 0.2363(5) 0.1962(2) 0.4478(3) 0.071(2) Uani 1 1 d . . . . .
C22 C 0.3029(5) 0.1878(2) 0.4297(4) 0.074(2) Uani 1 1 d . . . . .
C23 C 0.3121(6) 0.1496(2) 0.4376(3) 0.075(3) Uani 1 1 d . . . . .
C24 C 0.3696(6) 0.1303(2) 0.4282(4) 0.085(3) Uani 1 1 d . . . . .
H24 H 0.406555 0.140393 0.414278 0.102 Uiso 1 1 calc R U . . .
C25 C 0.3702(6) 0.0954(2) 0.4401(4) 0.082(3) Uani 1 1 d . . . . .
C26 C 0.4327(7) 0.0737(2) 0.4344(4) 0.092(3) Uani 1 1 d . . . . .
C27 C 0.4998(7) 0.0877(3) 0.4390(5) 0.107(4) Uani 1 1 d . . . . .
H27 H 0.505928 0.111627 0.444578 0.128 Uiso 1 1 calc R U . . .
C28 C 0.5590(7) 0.0677(3) 0.4359(5) 0.120(4) Uani 1 1 d . . . . .
H28 H 0.604337 0.078326 0.437857 0.144 Uiso 1 1 calc R U . . .
C29 C 0.5529(8) 0.0336(3) 0.4300(5) 0.114(4) Uani 1 1 d . . . . .
C30 C 0.6127(8) 0.0128(3) 0.4250(7) 0.154(7) Uani 1 1 d . . . . .
C31 C 0.8938(5) 0.4469(3) 0.2203(3) 0.077(3) Uani 1 1 d . . . . .
C32 C 0.8535(5) 0.4777(3) 0.2322(3) 0.079(3) Uani 1 1 d . . . . .
C33 C 0.8751(6) 0.5106(3) 0.2282(4) 0.089(3) Uani 1 1 d . . . . .
C34 C 0.9379(6) 0.5199(3) 0.2102(4) 0.098(3) Uani 1 1 d . . . . .
C35 C 0.8369(7) 0.5397(4) 0.2427(5) 0.102(4) Uani 1 1 d . . . . .
C36 C 0.6285(5) 0.5014(2) 0.2929(3) 0.070(2) Uani 1 1 d . . . . .
C37 C 0.5722(5) 0.4879(2) 0.3114(3) 0.061(2) Uani 1 1 d . . . . .
C38 C 0.4699(5) 0.46369(19) 0.3416(3) 0.061(2) Uani 1 1 d . . . . .
C39 C 0.5398(6) 0.3763(2) 0.3485(5) 0.089(3) Uani 1 1 d . . . . .
C40 C 0.5667(6) 0.3656(2) 0.4067(5) 0.098(3) Uani 1 1 d . . . . .
C41 C 0.6209(9) 0.3343(3) 0.4090(8) 0.170(7) Uani 1 1 d . . . . .
C42 C 0.5905(12) 0.3048(5) 0.3852(12) 0.258(13) Uani 1 1 d . . . . .
C43 C 0.6069(6) 0.3946(3) 0.4396(5) 0.095(3) Uani 1 1 d . . . . .
C44 C 0.6302(8) 0.3866(3) 0.4994(5) 0.124(4) Uani 1 1 d . . . . .
C45 C 0.6631(7) 0.4182(4) 0.5294(5) 0.124(4) Uani 1 1 d . U . . .
C46 C 0.4031(6) 0.3269(2) 0.3448(6) 0.117(5) Uani 1 1 d . . . . .
C47 C 0.3561(11) 0.3174(6) 0.2950(9) 0.185(7) Uiso 1 1 d . . . . .
C50 C 0.2489(15) 0.3699(7) 0.1798(10) 0.247(11) Uani 1 1 d . U . . .
C52 C 0.2822(4) 0.37355(18) 0.4090(3) 0.0549(18) Uani 1 1 d . . . . .
C53 C 0.3194(4) 0.40208(18) 0.3952(3) 0.0564(19) Uani 1 1 d . . . . .
C54 C 0.3084(4) 0.4384(2) 0.3980(3) 0.063(2) Uani 1 1 d . . . . .
C55 C 0.3541(4) 0.46111(19) 0.3771(3) 0.0585(19) Uani 1 1 d . . . . .
C56 C 0.4142(5) 0.44796(19) 0.3586(3) 0.063(2) Uani 1 1 d . . . . .
C57 C 0.2271(4) 0.32090(18) 0.4323(3) 0.0569(19) Uani 1 1 d . . . . .
C58 C 0.1934(4) 0.29184(19) 0.4469(3) 0.063(2) Uani 1 1 d . . . . .
C59 C 0.3136(6) 0.0823(2) 0.4580(4) 0.091(3) Uani 1 1 d . . . . .
H59 H 0.313617 0.058466 0.465041 0.109 Uiso 1 1 calc R U . . .
C60 C 0.2569(6) 0.1015(2) 0.4665(4) 0.081(3) Uani 1 1 d . . . . .
H60 H 0.219076 0.091139 0.479077 0.098 Uiso 1 1 calc R U . . .
C61 C 0.2565(5) 0.1362(2) 0.4561(3) 0.070(2) Uani 1 1 d . . . . .
C62 C 0.2068(6) 0.1644(2) 0.4635(4) 0.077(3) Uani 1 1 d . . . . .
C63 C 0.1473(6) 0.1608(2) 0.4842(4) 0.081(3) Uani 1 1 d . . . . .
C64 C 0.1039(7) 0.1881(3) 0.4956(5) 0.106(4) Uani 1 1 d . . . . .
C65 C 0.1231(6) 0.1274(3) 0.4971(4) 0.096(3) Uani 1 1 d . . . . .
C66 C 0.4266(7) 0.0389(2) 0.4283(5) 0.114(4) Uani 1 1 d . . . . .
H66 H 0.381450 0.028095 0.426124 0.136 Uiso 1 1 calc R U . . .
C67 C 0.4857(9) 0.0197(3) 0.4254(6) 0.136(5) Uani 1 1 d . . . . .
H67 H 0.479964 -0.004309 0.420044 0.163 Uiso 1 1 calc R U . . .
C68 C 0.1278(5) 0.2926(2) 0.4706(4) 0.074(2) Uani 1 1 d . . . . .
C69 C 0.1468(5) 0.2923(3) 0.5307(4) 0.084(3) Uani 1 1 d . . . . .
C70 C 0.0772(6) 0.2958(3) 0.5502(5) 0.108(4) Uani 1 1 d . . . . .
C72 C 0.6364(6) 0.5402(2) 0.2843(4) 0.087(3) Uani 1 1 d . . . . .
C76 C 0.9557(6) 0.4423(3) 0.2002(4) 0.092(3) Uani 1 1 d . . . . .
H76 H 0.980555 0.461516 0.190770 0.110 Uiso 1 1 calc R U . . .
C77 C 0.9796(5) 0.4094(4) 0.1945(3) 0.091(3) Uani 1 1 d . . . . .
H77 H 1.020747 0.406688 0.180251 0.109 Uiso 1 1 calc R U . . .
C78 C 1.0327(7) 0.3376(4) 0.1830(5) 0.123(4) Uani 1 1 d . . . . .
H78 H 1.061411 0.356457 0.177120 0.147 Uiso 1 1 calc R U . . .
C79 C 1.0552(7) 0.3050(4) 0.1745(5) 0.116(4) Uani 1 1 d . . . . .
H79 H 1.100853 0.301348 0.166688 0.140 Uiso 1 1 calc R U . . .
C80 C 1.3457(7) 0.5861(5) 0.1648(6) 0.132(5) Uani 1 1 d . . . . .
C81 C 1.3085(6) 0.5607(4) 0.1888(5) 0.104(4) Uani 1 1 d . . . . .
C82 C 1.3447(6) 0.5351(3) 0.2172(5) 0.105(4) Uani 1 1 d . . . . .
H82 H 1.395511 0.533773 0.222099 0.126 Uiso 1 1 calc R U . . .
C83 C 1.3077(5) 0.5102(3) 0.2397(5) 0.102(4) Uani 1 1 d . . . . .
H83 H 1.333849 0.491520 0.257817 0.122 Uiso 1 1 calc R U . . .
C84 C 1.2349(5) 0.5121(3) 0.2361(4) 0.081(3) Uani 1 1 d . . . . .
C85 C 1.1953(5) 0.4867(3) 0.2601(4) 0.079(3) Uani 1 1 d . . . . .
C86 C 1.1359(4) 0.4966(3) 0.2799(4) 0.075(2) Uani 1 1 d . . . . .
H86 H 1.121767 0.519979 0.279258 0.090 Uiso 1 1 calc R U . . .
C87 C 1.0992(4) 0.4725(2) 0.2998(3) 0.070(2) Uani 1 1 d . . . . .
C88 C 1.0363(4) 0.4786(2) 0.3223(3) 0.066(2) Uani 1 1 d . . . . .
C89 C 1.0126(4) 0.4447(2) 0.3374(3) 0.061(2) Uani 1 1 d . . . . .
C90 C 0.8981(4) 0.45973(16) 0.3695(3) 0.0575(19) Uani 1 1 d . . . . .
C91 C 0.8205(4) 0.50696(17) 0.3898(3) 0.0545(18) Uani 1 1 d . . . . .
C92 C 0.7760(4) 0.53216(17) 0.4024(3) 0.0560(19) Uani 1 1 d . . . . .
C93 C 0.6807(4) 0.60946(17) 0.4304(3) 0.0542(19) Uani 1 1 d . . . . .
C94 C 0.6528(4) 0.66417(17) 0.4375(3) 0.058(2) Uani 1 1 d . . . . .
C95 C 0.6397(4) 0.69963(16) 0.4410(3) 0.0552(19) Uani 1 1 d . . . . .
C96 C 0.6165(4) 0.76151(19) 0.4488(4) 0.066(2) Uani 1 1 d . . . . .
C97 C 0.6460(4) 0.82323(18) 0.4270(3) 0.064(2) Uani 1 1 d . . . . .
C98 C 0.7093(4) 0.81877(17) 0.4050(4) 0.066(2) Uani 1 1 d . . . . .
C99 C 0.7925(5) 0.8621(2) 0.3755(4) 0.071(2) Uani 1 1 d . . . . .
H99 H 0.823252 0.844742 0.367461 0.086 Uiso 1 1 calc R U . . .
C100 C 0.8073(5) 0.8973(2) 0.3684(4) 0.072(2) Uani 1 1 d . . . . .
C101 C 0.8712(5) 0.9065(2) 0.3488(4) 0.083(3) Uani 1 1 d . . . . .
C102 C 0.9010(5) 0.8846(3) 0.3189(5) 0.090(3) Uani 1 1 d . . . . .
H102 H 0.878529 0.863053 0.309666 0.108 Uiso 1 1 calc R U . . .
C103 C 0.9625(5) 0.8925(3) 0.3014(5) 0.098(4) Uani 1 1 d . . . . .
H103 H 0.980594 0.876866 0.279880 0.118 Uiso 1 1 calc R U . . .
C104 C 0.9976(6) 0.9236(4) 0.3158(5) 0.103(4) Uani 1 1 d . . . . .
C105 C 1.0610(7) 0.9327(4) 0.2983(6) 0.128(5) Uani 1 1 d . . . . .
C106 C 1.1983(6) 0.5395(3) 0.2072(5) 0.104(4) Uani 1 1 d . . . . .
H106 H 1.147671 0.541449 0.203037 0.125 Uiso 1 1 calc R U . . .
C107 C 1.2344(7) 0.5632(4) 0.1852(5) 0.110(4) Uani 1 1 d . . . . .
H107 H 1.208632 0.581956 0.167020 0.132 Uiso 1 1 calc R U . . .
C108 C 1.2149(5) 0.4518(3) 0.2651(4) 0.087(3) Uani 1 1 d . . . . .
H108 H 1.256771 0.444959 0.253989 0.105 Uiso 1 1 calc R U . . .
C109 C 1.1774(4) 0.4271(3) 0.2850(4) 0.079(3) Uani 1 1 d . . . . .
H109 H 1.192022 0.403748 0.286573 0.095 Uiso 1 1 calc R U . . .
C110 C 1.1169(5) 0.4375(2) 0.3030(3) 0.069(2) Uani 1 1 d . . . . .
C111 C 0.7196(4) 0.51943(15) 0.4218(3) 0.0518(18) Uani 1 1 d . . . . .
C112 C 0.6796(4) 0.54608(16) 0.4351(3) 0.0523(18) Uani 1 1 d . . . . .
C113 C 0.6218(4) 0.54764(16) 0.4619(3) 0.0519(18) Uani 1 1 d . . . . .
C114 C 0.6271(4) 0.61106(16) 0.4599(3) 0.0532(18) Uani 1 1 d . . . . .
C115 C 0.6104(4) 0.64590(18) 0.4652(3) 0.0543(19) Uani 1 1 d . . . . .
C116 C 0.5880(4) 0.70654(18) 0.4694(3) 0.0550(19) Uani 1 1 d . . . . .
C117 C 0.5737(4) 0.74135(18) 0.4747(3) 0.065(2) Uani 1 1 d . . . . .
C118 C 0.5705(5) 0.87511(18) 0.4378(3) 0.068(2) Uani 1 1 d . . . . .
C119 C 0.5572(6) 0.9115(2) 0.4335(4) 0.084(3) Uani 1 1 d . . . . .
C120 C 0.5142(6) 0.8575(2) 0.4536(4) 0.076(3) Uani 1 1 d . . . . .
C121 C 0.6849(5) 0.87774(19) 0.4067(3) 0.065(2) Uani 1 1 d . . . . .
C122 C 0.6995(5) 0.91280(19) 0.3996(3) 0.073(3) Uani 1 1 d . . . . .
H122 H 0.668221 0.930155 0.406809 0.088 Uiso 1 1 calc R U . . .
C123 C 0.9064(7) 0.9380(3) 0.3628(5) 0.110(4) Uani 1 1 d . . . . .
H123 H 0.888153 0.953591 0.384373 0.132 Uiso 1 1 calc R U . . .
C124 C 0.9670(7) 0.9461(3) 0.3453(6) 0.119(5) Uani 1 1 d . . . . .
H124 H 0.988662 0.967928 0.353708 0.143 Uiso 1 1 calc R U . . .
C125 C 0.8295(5) 0.5906(2) 0.3934(4) 0.079(3) Uani 1 1 d . . . . .
C126 C 0.9032(5) 0.5839(2) 0.4291(4) 0.083(3) Uani 1 1 d . . . . .
C127 C 0.9108(6) 0.5914(3) 0.4886(5) 0.104(4) Uani 1 1 d . . . . .
C128 C 0.8815(6) 0.5637(3) 0.5162(5) 0.105(4) Uani 1 1 d . . . . .
C129 C 0.9231(6) 0.5298(3) 0.5202(4) 0.103(4) Uani 1 1 d . . . . .
C130 C 0.8862(8) 0.5033(4) 0.5425(6) 0.132(5) Uani 1 1 d . U . . .
C131 C 0.9589(6) 0.6070(3) 0.4092(6) 0.128(5) Uani 1 1 d . . . . .
C132 C 0.9699(8) 0.5957(3) 0.3561(7) 0.147(6) Uani 1 1 d . . . . .
C133 C 0.7158(5) 0.6539(2) 0.3665(4) 0.079(3) Uani 1 1 d . . . . .
C134 C 0.6413(10) 0.6599(5) 0.3202(8) 0.175(7) Uani 1 1 d D U . . .
C135 C 0.6707(17) 0.6757(8) 0.2760(11) 0.279(14) Uani 1 1 d D U . . .
C136 C 0.5797(9) 0.6354(4) 0.3168(6) 0.149(5) Uani 1 1 d D U . . .
C137 C 0.5074(13) 0.6443(7) 0.2832(10) 0.231(10) Uani 1 1 d D U . . .
C138 C 0.5212(5) 0.7545(2) 0.5056(4) 0.082(3) Uani 1 1 d . . . . .
C139 C 0.4461(7) 0.7595(3) 0.4697(6) 0.122(5) Uani 1 1 d . . . . .
C140 C 0.4096(10) 0.7286(6) 0.4544(10) 0.219(10) Uani 1 1 d . . . . .
C141 C 0.7970(4) 0.47388(18) 0.4003(3) 0.0542(18) Uani 1 1 d . . . . .
C142 C 0.8407(4) 0.44761(17) 0.3885(3) 0.059(2) Uani 1 1 d . . . . .
C143 C 0.8237(5) 0.41020(19) 0.3968(4) 0.075(3) Uani 1 1 d . . . . .
C144 C 0.8608(5) 0.3967(2) 0.4507(4) 0.092(3) Uani 1 1 d . . . . .
C145 C 0.8382(7) 0.3577(3) 0.4543(6) 0.132(5) Uani 1 1 d . . . . .
C146 C 0.8811(10) 0.3420(4) 0.4981(8) 0.184(8) Uani 1 1 d . . . . .
C148 C 1.0628(5) 0.3842(2) 0.3327(3) 0.070(2) Uani 1 1 d . . . . .
C149 C 1.1122(6) 0.3608(2) 0.3161(4) 0.083(3) Uani 1 1 d . . . . .
C150 C 1.0120(7) 0.3665(3) 0.3558(5) 0.096(3) Uani 1 1 d . . . . .
O51 O 0.1917(6) 0.0172(2) 0.5124(4) 0.155(4) Uani 1 1 d . . . . .
C48 C 0.1200(9) 0.0210(5) 0.4647(18) 0.41(3) Uani 1 1 d . . . . .
C165 C 1.0296(11) 0.6150(6) 0.3416(10) 0.226(11) Uani 1 1 d . . . . .
C153 C 0.6845(14) 0.4097(7) 0.5831(10) 0.241(10) Uani 1 1 d . U . . .
C162 C 0.646(2) 0.2755(11) 0.4012(16) 0.370(19) Uiso 1 1 d . . . . .
C151 C 0.0960(9) 0.2913(6) 0.6148(7) 0.192(9) Uani 1 1 d . . . . .
C164 C 0.9104(12) 0.4752(6) 0.5452(8) 0.198(8) Uani 1 1 d . U . . .
C147 C 0.7292(18) 0.6588(8) 0.2680(12) 0.291(14) Uani 1 1 d . U . . .
C152 C 0.3282(11) 0.7345(7) 0.4233(10) 0.236(11) Uani 1 1 d . . . . .
C163 C 0.8663(12) 0.2941(8) 0.4837(13) 0.44(3) Uani 1 1 d . . . . .
C166 C 0.4563(13) 0.6220(9) 0.2968(11) 0.284(15) Uani 1 1 d . . . . .
C51 C 0.5901(12) 0.5470(3) 0.2194(8) 0.210(9) Uani 1 1 d . . . . .
C71 C 0.3265(10) 0.3444(5) 0.2606(7) 0.167(6) Uani 1 1 d . U . . .
C49 C 0.2796(13) 0.3366(7) 0.2079(10) 0.215(9) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C12 1.751(9) . ?
S1 C13 1.709(8) . ?
S2 C18 1.725(7) . ?
S2 C19 1.758(10) . ?
S3 C37 1.735(9) . ?
S3 C38 1.739(8) . ?
S4 N7 1.618(8) . ?
S4 N8 1.644(7) . ?
S5 C52 1.739(8) . ?
S5 C57 1.763(7) . ?
S6 C90 1.788(7) . ?
S6 C91 1.707(8) . ?
S7 C95 1.724(7) . ?
S7 C96 1.749(8) . ?
S8 N21 1.635(6) . ?
S8 N22 1.630(6) . ?
S9 C115 1.708(7) . ?
S9 C116 1.747(7) . ?
S10 C111 1.754(6) . ?
S10 C141 1.754(8) . ?
O1 C22 1.199(11) . ?
O2 C9 1.234(11) . ?
O3 C88 1.231(9) . ?
O4 C98 1.206(9) . ?
N1 C1 1.132(18) . ?
N2 C14 1.392(9) . ?
N2 C15 1.423(10) . ?
N2 C39 1.472(10) . ?
N3 C16 1.416(9) . ?
N3 C17 1.363(10) . ?
N3 C46 1.473(12) . ?
N4 C30 1.145(16) . ?
N5 C34 1.154(13) . ?
N6 C35 1.167(16) . ?
N7 C55 1.342(9) . ?
N8 C54 1.335(10) . ?
N9 C64 1.108(13) . ?
N10 C65 1.154(12) . ?
N11 C80 1.152(16) . ?
C155 H155 0.9500 . ?
C155 C89 1.377(11) . ?
C155 C90 1.408(11) . ?
N13 C157 1.387(9) . ?
N13 C92 1.403(8) . ?
N13 C125 1.483(10) . ?
C157 C93 1.455(10) . ?
C157 C112 1.419(10) . ?
N15 C93 1.399(9) . ?
N15 C94 1.370(9) . ?
N15 C133 1.503(11) . ?
C158 H158 0.9500 . ?
C158 C96 1.418(10) . ?
C158 C97 1.370(11) . ?
C160 C98 1.497(11) . ?
C160 C99 1.348(12) . ?
C160 C121 1.420(12) . ?
N18 C105 1.125(16) . ?
C154 C89 1.455(10) . ?
C154 C110 1.486(13) . ?
C154 C148 1.384(12) . ?
C156 N21 1.341(10) . ?
C156 C113 1.421(10) . ?
C156 C114 1.431(10) . ?
N22 C113 1.329(9) . ?
C159 C97 1.466(10) . ?
C159 C118 1.373(12) . ?
C159 C121 1.443(12) . ?
N24 C119 1.137(10) . ?
N25 C120 1.161(12) . ?
C161 H161 0.9500 . ?
C161 C100 1.394(13) . ?
C161 C122 1.384(13) . ?
N27 C149 1.133(11) . ?
N28 C150 1.146(15) . ?
C1 C2 1.42(2) . ?
C2 C3 1.381(18) . ?
C2 C79 1.434(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.329(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(16) . ?
C5 C6 1.508(15) . ?
C5 C78 1.372(15) . ?
C6 C7 1.412(13) . ?
C6 C77 1.392(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.356(14) . ?
C8 C9 1.490(14) . ?
C8 C31 1.382(13) . ?
C9 C10 1.461(14) . ?
C10 C11 1.370(13) . ?
C10 C32 1.472(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(13) . ?
C12 C36 1.412(12) . ?
C13 C14 1.379(11) . ?
C13 C37 1.439(11) . ?
C14 C38 1.395(11) . ?
C15 C16 1.417(11) . ?
C15 C56 1.432(10) . ?
C16 C53 1.428(11) . ?
C17 C18 1.402(10) . ?
C17 C52 1.373(10) . ?
C18 C57 1.387(11) . ?
C19 C20 1.415(11) . ?
C19 C58 1.415(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(11) . ?
C21 C22 1.491(13) . ?
C21 C62 1.460(12) . ?
C22 C23 1.511(11) . ?
C23 C24 1.398(13) . ?
C23 C61 1.368(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(12) . ?
C25 C26 1.498(14) . ?
C25 C59 1.371(14) . ?
C26 C27 1.371(15) . ?
C26 C66 1.368(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.342(14) . ?
C29 C30 1.431(17) . ?
C29 C67 1.372(17) . ?
C31 C32 1.498(14) . ?
C31 C76 1.411(14) . ?
C32 C33 1.359(14) . ?
C33 C34 1.431(15) . ?
C33 C35 1.445(18) . ?
C36 C37 1.381(12) . ?
C36 C72 1.545(12) . ?
C38 C56 1.387(11) . ?
C39 C40 1.565(15) . ?
C40 C41 1.594(15) . ?
C40 C43 1.527(15) . ?
C41 C42 1.38(2) . ?
C42 C162 1.55(4) . ?
C43 C44 1.574(17) . ?
C44 C45 1.522(18) . ?
C45 C153 1.42(2) . ?
C46 C47 1.46(2) . ?
C47 C71 1.42(2) . ?
C50 C49 1.54(3) . ?
C52 C53 1.412(10) . ?
C53 C54 1.437(10) . ?
C54 C55 1.437(11) . ?
C55 C56 1.436(11) . ?
C57 C58 1.399(11) . ?
C58 C68 1.521(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.373(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(12) . ?
C61 C62 1.492(12) . ?
C62 C63 1.372(14) . ?
C63 C64 1.424(15) . ?
C63 C65 1.449(14) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(16) . ?
C67 H67 0.9500 . ?
C68 C69 1.546(13) . ?
C69 C70 1.535(14) . ?
C70 C151 1.67(2) . ?
C72 C51 1.76(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.381(15) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C78 C79 1.376(17) . ?
C79 H79 0.9500 . ?
C80 C81 1.443(18) . ?
C81 C82 1.346(15) . ?
C81 C107 1.401(15) . ?
C82 H82 0.9500 . ?
C82 C83 1.407(15) . ?
C83 H83 0.9500 . ?
C83 C84 1.374(13) . ?
C84 C85 1.472(14) . ?
C84 C106 1.405(14) . ?
C85 C86 1.404(12) . ?
C85 C108 1.411(13) . ?
C86 H86 0.9500 . ?
C86 C87 1.345(13) . ?
C87 C88 1.474(12) . ?
C87 C110 1.408(12) . ?
C88 C89 1.482(12) . ?
C90 C142 1.386(11) . ?
C91 C92 1.387(10) . ?
C91 C141 1.414(10) . ?
C92 C111 1.383(11) . ?
C93 C114 1.417(11) . ?
C94 C95 1.413(9) . ?
C94 C115 1.401(11) . ?
C95 C116 1.392(10) . ?
C96 C117 1.415(11) . ?
C97 C98 1.462(12) . ?
C99 H99 0.9500 . ?
C99 C100 1.423(11) . ?
C100 C101 1.472(14) . ?
C101 C102 1.369(14) . ?
C101 C123 1.410(13) . ?
C102 H102 0.9500 . ?
C102 C103 1.387(14) . ?
C103 H103 0.9500 . ?
C103 C104 1.397(15) . ?
C104 C105 1.431(18) . ?
C104 C124 1.388(18) . ?
C106 H106 0.9500 . ?
C106 C107 1.358(16) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C108 C109 1.373(14) . ?
C109 H109 0.9500 . ?
C109 C110 1.402(12) . ?
C111 C112 1.382(10) . ?
C112 C113 1.438(10) . ?
C114 C115 1.411(9) . ?
C116 C117 1.399(10) . ?
C117 C138 1.515(12) . ?
C118 C119 1.442(11) . ?
C118 C120 1.413(14) . ?
C121 C122 1.417(11) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C123 C124 1.375(17) . ?
C124 H124 0.9500 . ?
C125 C126 1.531(13) . ?
C126 C127 1.573(16) . ?
C126 C131 1.571(14) . ?
C127 C128 1.481(16) . ?
C128 C129 1.536(15) . ?
C129 C130 1.448(19) . ?
C130 C164 1.18(2) . ?
C131 C132 1.530(18) . ?
C132 C165 1.484(19) . ?
C133 C134 1.67(2) . ?
C134 C135 1.532(17) . ?
C134 C136 1.504(15) . ?
C135 C147 1.35(3) . ?
C136 C137 1.505(17) . ?
C137 C166 1.41(3) . ?
C138 C139 1.545(16) . ?
C139 C140 1.41(2) . ?
C140 C152 1.60(2) . ?
C141 C142 1.400(10) . ?
C142 C143 1.522(10) . ?
C143 C144 1.534(13) . ?
C144 C145 1.590(14) . ?
C145 C146 1.403(19) . ?
C146 C163 1.91(4) . ?
C148 C149 1.448(13) . ?
C148 C150 1.432(16) . ?
O51 C48 1.65(3) . ?
C71 C49 1.51(3) . ?

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
C13 S1 C12 91.1(4) . . ?
C18 S2 C19 91.0(4) . . ?
C37 S3 C38 90.0(4) . . ?
N7 S4 N8 101.8(4) . . ?
C52 S5 C57 88.7(4) . . ?
C91 S6 C90 91.1(4) . . ?
C95 S7 C96 90.7(4) . . ?
N22 S8 N21 100.5(3) . . ?
C115 S9 C116 88.5(4) . . ?
C141 S10 C111 88.8(4) . . ?
C14 N2 C15 106.9(6) . . ?
C14 N2 C39 119.6(7) . . ?
C15 N2 C39 130.7(7) . . ?
C16 N3 C46 130.8(8) . . ?
C17 N3 C16 106.9(6) . . ?
C17 N3 C46 120.9(7) . . ?
C55 N7 S4 105.7(6) . . ?
C54 N8 S4 104.3(6) . . ?
C89 C155 H155 112.1 . . ?
C89 C155 C90 135.9(8) . . ?
C90 C155 H155 112.1 . . ?
C157 N13 C92 107.1(6) . . ?
C157 N13 C125 128.0(6) . . ?
C92 N13 C125 122.6(6) . . ?
N13 C157 C93 131.7(7) . . ?
N13 C157 C112 109.2(6) . . ?
C112 C157 C93 119.0(7) . . ?
C93 N15 C133 128.0(6) . . ?
C94 N15 C93 106.5(6) . . ?
C94 N15 C133 118.7(6) . . ?
C96 C158 H158 112.9 . . ?
C97 C158 H158 112.9 . . ?
C97 C158 C96 134.2(8) . . ?
C99 C160 C98 127.9(8) . . ?
C99 C160 C121 124.8(8) . . ?
C121 C160 C98 107.3(8) . . ?
C89 C154 C110 108.2(7) . . ?
C148 C154 C89 128.7(9) . . ?
C148 C154 C110 123.1(8) . . ?
N21 C156 C113 114.4(6) . . ?
N21 C156 C114 124.8(7) . . ?
C113 C156 C114 120.7(7) . . ?
C156 N21 S8 105.1(5) . . ?
C113 N22 S8 106.1(5) . . ?
C118 C159 C97 126.7(8) . . ?
C118 C159 C121 125.2(7) . . ?
C121 C159 C97 108.1(8) . . ?
C100 C161 H161 117.9 . . ?
C122 C161 H161 117.9 . . ?
C122 C161 C100 124.2(7) . . ?
N1 C1 C2 178(2) . . ?
C1 C2 C79 118.0(15) . . ?
C3 C2 C1 125.3(17) . . ?
C3 C2 C79 116.7(13) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(14) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.3(13) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 121.2(10) . . ?
C78 C5 C4 116.2(12) . . ?
C78 C5 C6 122.4(12) . . ?
C7 C6 C5 119.9(11) . . ?
C77 C6 C5 123.7(10) . . ?
C77 C6 C7 116.3(11) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(11) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 126.6(10) . . ?
C7 C8 C31 124.6(10) . . ?
C31 C8 C9 108.7(10) . . ?
O2 C9 C8 124.1(10) . . ?
O2 C9 C10 128.1(10) . . ?
C10 C9 C8 107.8(9) . . ?
C9 C10 C32 107.1(9) . . ?
C11 C10 C9 125.3(9) . . ?
C11 C10 C32 127.6(9) . . ?
C10 C11 H11 112.6 . . ?
C10 C11 C12 134.8(9) . . ?
C12 C11 H11 112.6 . . ?
C11 C12 S1 125.9(8) . . ?
C11 C12 C36 122.2(9) . . ?
C36 C12 S1 111.9(7) . . ?
C14 C13 S1 136.9(6) . . ?
C14 C13 C37 111.1(7) . . ?
C37 C13 S1 112.0(6) . . ?
N2 C14 C38 109.6(7) . . ?
C13 C14 N2 136.7(7) . . ?
C13 C14 C38 113.5(7) . . ?
N2 C15 C56 107.4(7) . . ?
C16 C15 N2 132.6(7) . . ?
C16 C15 C56 120.0(7) . . ?
N3 C16 C15 132.5(8) . . ?
N3 C16 C53 107.3(7) . . ?
C15 C16 C53 120.2(7) . . ?
N3 C17 C18 136.0(7) . . ?
N3 C17 C52 111.7(6) . . ?
C52 C17 C18 112.3(7) . . ?
C17 C18 S2 136.4(6) . . ?
C57 C18 S2 111.3(6) . . ?
C57 C18 C17 112.3(6) . . ?
C20 C19 S2 126.8(7) . . ?
C58 C19 S2 112.0(6) . . ?
C58 C19 C20 121.2(8) . . ?
C19 C20 H20 113.6 . . ?
C21 C20 C19 132.9(9) . . ?
C21 C20 H20 113.6 . . ?
C20 C21 C22 125.5(8) . . ?
C20 C21 C62 126.1(9) . . ?
C62 C21 C22 108.4(8) . . ?
O1 C22 C21 129.5(8) . . ?
O1 C22 C23 125.9(9) . . ?
C21 C22 C23 104.6(8) . . ?
C24 C23 C22 125.4(9) . . ?
C61 C23 C22 110.5(8) . . ?
C61 C23 C24 124.1(8) . . ?
C23 C24 H24 121.5 . . ?
C25 C24 C23 116.9(10) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 C26 119.8(10) . . ?
C59 C25 C24 118.3(10) . . ?
C59 C25 C26 122.0(9) . . ?
C27 C26 C25 120.9(8) . . ?
C66 C26 C25 121.7(11) . . ?
C66 C26 C27 117.3(11) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(10) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(13) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 121.6(13) . . ?
C28 C29 C67 117.2(11) . . ?
C67 C29 C30 121.0(10) . . ?
N4 C30 C29 177(2) . . ?
C8 C31 C32 109.5(9) . . ?
C8 C31 C76 116.7(11) . . ?
C76 C31 C32 133.8(10) . . ?
C10 C32 C31 106.7(9) . . ?
C33 C32 C10 128.9(11) . . ?
C33 C32 C31 124.3(10) . . ?
C32 C33 C34 123.7(12) . . ?
C32 C33 C35 122.8(10) . . ?
C34 C33 C35 113.5(10) . . ?
N5 C34 C33 174.8(14) . . ?
N6 C35 C33 175.0(14) . . ?
C12 C36 C72 125.3(8) . . ?
C37 C36 C12 112.4(8) . . ?
C37 C36 C72 122.3(8) . . ?
C13 C37 S3 112.5(6) . . ?
C36 C37 S3 135.0(7) . . ?
C36 C37 C13 112.6(8) . . ?
C14 C38 S3 112.9(6) . . ?
C56 C38 S3 138.8(7) . . ?
C56 C38 C14 108.4(7) . . ?
N2 C39 C40 112.0(8) . . ?
C39 C40 C41 108.1(11) . . ?
C43 C40 C39 111.9(8) . . ?
C43 C40 C41 107.9(10) . . ?
C42 C41 C40 114.8(15) . . ?
C41 C42 C162 107(2) . . ?
C40 C43 C44 114.7(9) . . ?
C45 C44 C43 110.7(10) . . ?
C153 C45 C44 108.9(15) . . ?
C47 C46 N3 112.9(12) . . ?
C71 C47 C46 117.5(18) . . ?
C17 C52 S5 114.1(6) . . ?
C17 C52 C53 107.0(7) . . ?
C53 C52 S5 138.9(6) . . ?
C16 C53 C54 120.4(7) . . ?
C52 C53 C16 107.1(6) . . ?
C52 C53 C54 132.5(8) . . ?
N8 C54 C53 126.4(8) . . ?
N8 C54 C55 114.9(7) . . ?
C53 C54 C55 118.7(8) . . ?
N7 C55 C54 113.3(7) . . ?
N7 C55 C56 125.9(8) . . ?
C56 C55 C54 120.5(7) . . ?
C15 C56 C55 119.4(8) . . ?
C38 C56 C15 107.7(7) . . ?
C38 C56 C55 132.8(7) . . ?
C18 C57 S5 112.7(6) . . ?
C18 C57 C58 115.5(7) . . ?
C58 C57 S5 131.9(6) . . ?
C19 C58 C68 125.2(7) . . ?
C57 C58 C19 110.2(7) . . ?
C57 C58 C68 124.6(7) . . ?
C25 C59 H59 117.9 . . ?
C25 C59 C60 124.3(9) . . ?
C60 C59 H59 117.9 . . ?
C59 C60 H60 120.9 . . ?
C59 C60 C61 118.2(10) . . ?
C61 C60 H60 120.9 . . ?
C23 C61 C60 118.2(9) . . ?
C23 C61 C62 109.3(8) . . ?
C60 C61 C62 132.3(10) . . ?
C21 C62 C61 107.1(9) . . ?
C63 C62 C21 127.3(8) . . ?
C63 C62 C61 125.6(8) . . ?
C62 C63 C64 125.5(9) . . ?
C62 C63 C65 121.4(10) . . ?
C64 C63 C65 113.1(10) . . ?
N9 C64 C63 176.4(14) . . ?
N10 C65 C63 175.7(14) . . ?
C26 C66 H66 120.0 . . ?
C26 C66 C67 120.0(12) . . ?
C67 C66 H66 120.0 . . ?
C29 C67 H67 118.6 . . ?
C66 C67 C29 122.9(10) . . ?
C66 C67 H67 118.6 . . ?
C58 C68 C69 113.3(7) . . ?
C70 C69 C68 108.7(8) . . ?
C69 C70 C151 109.1(10) . . ?
C36 C72 C51 104.2(8) . . ?
C31 C76 H76 120.5 . . ?
C77 C76 C31 118.9(11) . . ?
C77 C76 H76 120.5 . . ?
C6 C77 H77 118.1 . . ?
C76 C77 C6 123.9(11) . . ?
C76 C77 H77 118.1 . . ?
C5 C78 H78 118.4 . . ?
C5 C78 C79 123.1(14) . . ?
C79 C78 H78 118.4 . . ?
C2 C79 H79 120.7 . . ?
C78 C79 C2 118.7(13) . . ?
C78 C79 H79 120.7 . . ?
N11 C80 C81 177(2) . . ?
C82 C81 C80 120.8(11) . . ?
C82 C81 C107 118.3(12) . . ?
C107 C81 C80 120.8(12) . . ?
C81 C82 H82 119.8 . . ?
C81 C82 C83 120.3(11) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 H83 119.1 . . ?
C84 C83 C82 121.9(11) . . ?
C84 C83 H83 119.1 . . ?
C83 C84 C85 122.8(10) . . ?
C83 C84 C106 116.9(11) . . ?
C106 C84 C85 120.3(9) . . ?
C86 C85 C84 120.6(9) . . ?
C86 C85 C108 116.6(10) . . ?
C108 C85 C84 122.7(9) . . ?
C85 C86 H86 120.4 . . ?
C87 C86 C85 119.1(9) . . ?
C87 C86 H86 120.4 . . ?
C86 C87 C88 126.0(8) . . ?
C86 C87 C110 124.3(8) . . ?
C110 C87 C88 109.7(9) . . ?
O3 C88 C87 125.7(8) . . ?
O3 C88 C89 127.3(8) . . ?
C87 C88 C89 106.9(7) . . ?
C155 C89 C154 128.0(8) . . ?
C155 C89 C88 124.8(7) . . ?
C154 C89 C88 107.2(8) . . ?
C155 C90 S6 124.3(6) . . ?
C142 C90 S6 110.8(5) . . ?
C142 C90 C155 125.0(7) . . ?
C92 C91 S6 136.7(6) . . ?
C92 C91 C141 111.2(7) . . ?
C141 C91 S6 112.0(5) . . ?
C91 C92 N13 138.5(7) . . ?
C111 C92 N13 107.8(6) . . ?
C111 C92 C91 113.7(6) . . ?
N15 C93 C157 131.8(7) . . ?
N15 C93 C114 108.5(6) . . ?
C114 C93 C157 119.7(6) . . ?
N15 C94 C95 138.9(7) . . ?
N15 C94 C115 111.6(6) . . ?
C115 C94 C95 109.4(7) . . ?
C94 C95 S7 135.8(6) . . ?
C116 C95 S7 111.7(5) . . ?
C116 C95 C94 112.5(7) . . ?
C158 C96 S7 125.9(7) . . ?
C117 C96 S7 112.5(6) . . ?
C117 C96 C158 121.5(7) . . ?
C158 C97 C159 126.8(8) . . ?
C158 C97 C98 125.9(6) . . ?
C98 C97 C159 107.3(7) . . ?
O4 C98 C160 124.2(8) . . ?
O4 C98 C97 128.4(7) . . ?
C97 C98 C160 107.3(7) . . ?
C160 C99 H99 120.5 . . ?
C160 C99 C100 118.9(8) . . ?
C100 C99 H99 120.5 . . ?
C161 C100 C99 117.1(9) . . ?
C161 C100 C101 123.8(8) . . ?
C99 C100 C101 119.1(9) . . ?
C102 C101 C100 122.2(8) . . ?
C102 C101 C123 117.5(11) . . ?
C123 C101 C100 120.2(11) . . ?
C101 C102 H102 118.6 . . ?
C101 C102 C103 122.9(10) . . ?
C103 C102 H102 118.6 . . ?
C102 C103 H103 120.2 . . ?
C102 C103 C104 119.5(13) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 C105 121.1(15) . . ?
C124 C104 C103 117.8(11) . . ?
C124 C104 C105 121.0(13) . . ?
N18 C105 C104 177.5(19) . . ?
C84 C106 H106 119.6 . . ?
C107 C106 C84 120.8(11) . . ?
C107 C106 H106 119.6 . . ?
C81 C107 H107 119.2 . . ?
C106 C107 C81 121.7(12) . . ?
C106 C107 H107 119.2 . . ?
C85 C108 H108 117.8 . . ?
C109 C108 C85 124.5(9) . . ?
C109 C108 H108 117.8 . . ?
C108 C109 H109 121.2 . . ?
C108 C109 C110 117.6(9) . . ?
C110 C109 H109 121.2 . . ?
C87 C110 C154 107.9(8) . . ?
C109 C110 C154 134.3(9) . . ?
C109 C110 C87 117.7(9) . . ?
C92 C111 S10 113.1(5) . . ?
C112 C111 S10 136.7(6) . . ?
C112 C111 C92 110.1(6) . . ?
C157 C112 C113 120.7(6) . . ?
C111 C112 C157 105.7(7) . . ?
C111 C112 C113 133.3(6) . . ?
C156 C113 C112 119.2(6) . . ?
N22 C113 C156 113.8(7) . . ?
N22 C113 C112 127.0(6) . . ?
C93 C114 C156 119.9(6) . . ?
C115 C114 C156 132.3(8) . . ?
C115 C114 C93 107.7(6) . . ?
C94 C115 S9 116.1(5) . . ?
C94 C115 C114 105.6(6) . . ?
C114 C115 S9 138.3(6) . . ?
C95 C116 S9 113.4(5) . . ?
C95 C116 C117 114.8(7) . . ?
C117 C116 S9 131.8(6) . . ?
C96 C117 C138 126.4(7) . . ?
C116 C117 C96 110.2(7) . . ?
C116 C117 C138 123.4(8) . . ?
C159 C118 C119 123.0(9) . . ?
C159 C118 C120 125.2(7) . . ?
C120 C118 C119 111.7(8) . . ?
N24 C119 C118 173.9(13) . . ?
N25 C120 C118 176.5(10) . . ?
C160 C121 C159 109.9(7) . . ?
C122 C121 C160 116.4(9) . . ?
C122 C121 C159 133.7(8) . . ?
C161 C122 C121 118.6(8) . . ?
C161 C122 H122 120.7 . . ?
C121 C122 H122 120.7 . . ?
C101 C123 H123 120.0 . . ?
C124 C123 C101 119.9(13) . . ?
C124 C123 H123 120.0 . . ?
C104 C124 H124 118.9 . . ?
C123 C124 C104 122.2(12) . . ?
C123 C124 H124 118.9 . . ?
N13 C125 C126 116.0(8) . . ?
C125 C126 C127 116.8(8) . . ?
C125 C126 C131 107.1(9) . . ?
C131 C126 C127 107.8(9) . . ?
C128 C127 C126 113.2(9) . . ?
C127 C128 C129 114.6(10) . . ?
C130 C129 C128 110.7(12) . . ?
C164 C130 C129 117.9(19) . . ?
C132 C131 C126 112.4(9) . . ?
C165 C132 C131 111.2(13) . . ?
N15 C133 C134 108.7(9) . . ?
C135 C134 C133 102.6(17) . . ?
C136 C134 C133 118.8(13) . . ?
C136 C134 C135 129(2) . . ?
C147 C135 C134 112(3) . . ?
C134 C136 C137 119.4(18) . . ?
C166 C137 C136 107(2) . . ?
C117 C138 C139 110.2(9) . . ?
C140 C139 C138 113.6(11) . . ?
C139 C140 C152 112.7(17) . . ?
C91 C141 S10 113.1(5) . . ?
C142 C141 S10 133.7(6) . . ?
C142 C141 C91 113.1(7) . . ?
C90 C142 C141 112.9(6) . . ?
C90 C142 C143 126.2(7) . . ?
C141 C142 C143 120.9(8) . . ?
C142 C143 C144 113.2(7) . . ?
C143 C144 C145 108.0(9) . . ?
C146 C145 C144 110.6(11) . . ?
C145 C146 C163 103.3(13) . . ?
C154 C148 C149 124.4(9) . . ?
C154 C148 C150 123.7(8) . . ?
C150 C148 C149 111.9(8) . . ?
N27 C149 C148 178.9(12) . . ?
N28 C150 C148 177.9(10) . . ?
C47 C71 C49 121(2) . . ?
C71 C49 C50 111(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C12 C36 C37 -0.7(9) . . . . ?
S1 C12 C36 C72 179.8(7) . . . . ?
S1 C13 C14 N2 -2.1(16) . . . . ?
S1 C13 C14 C38 -178.0(7) . . . . ?
S1 C13 C37 S3 -179.9(4) . . . . ?
S1 C13 C37 C36 0.4(9) . . . . ?
S2 C18 C57 S5 176.8(4) . . . . ?
S2 C18 C57 C58 -1.9(9) . . . . ?
S2 C19 C20 C21 6.3(15) . . . . ?
S2 C19 C58 C57 -3.0(9) . . . . ?
S2 C19 C58 C68 177.4(7) . . . . ?
S3 C38 C56 C15 -179.2(7) . . . . ?
S3 C38 C56 C55 -3.7(16) . . . . ?
S4 N7 C55 C54 -1.2(8) . . . . ?
S4 N7 C55 C56 -175.7(7) . . . . ?
S4 N8 C54 C53 -178.0(7) . . . . ?
S4 N8 C54 C55 -0.6(8) . . . . ?
S5 C52 C53 C16 176.1(7) . . . . ?
S5 C52 C53 C54 -5.5(15) . . . . ?
S5 C57 C58 C19 -175.2(6) . . . . ?
S5 C57 C58 C68 4.4(13) . . . . ?
S6 C90 C142 C141 -1.4(9) . . . . ?
S6 C90 C142 C143 178.8(7) . . . . ?
S6 C91 C92 N13 0.4(16) . . . . ?
S6 C91 C92 C111 179.5(6) . . . . ?
S6 C91 C141 S10 179.8(4) . . . . ?
S6 C91 C141 C142 0.5(8) . . . . ?
S7 C95 C116 S9 -179.1(4) . . . . ?
S7 C95 C116 C117 -0.4(9) . . . . ?
S7 C96 C117 C116 0.1(9) . . . . ?
S7 C96 C117 C138 178.0(7) . . . . ?
S8 N22 C113 C156 0.3(8) . . . . ?
S8 N22 C113 C112 177.6(6) . . . . ?
S9 C116 C117 C96 178.7(6) . . . . ?
S9 C116 C117 C138 0.7(13) . . . . ?
S10 C111 C112 C157 178.1(6) . . . . ?
S10 C111 C112 C113 4.5(14) . . . . ?
S10 C141 C142 C90 -178.5(6) . . . . ?
S10 C141 C142 C143 1.3(12) . . . . ?
O1 C22 C23 C24 3.9(16) . . . . ?
O1 C22 C23 C61 -176.8(10) . . . . ?
O2 C9 C10 C11 -1.0(15) . . . . ?
O2 C9 C10 C32 178.6(9) . . . . ?
O3 C88 C89 C155 1.2(13) . . . . ?
O3 C88 C89 C154 178.5(8) . . . . ?
N2 C14 C38 S3 -179.1(5) . . . . ?
N2 C14 C38 C56 2.7(9) . . . . ?
N2 C15 C16 N3 -4.6(16) . . . . ?
N2 C15 C16 C53 172.6(8) . . . . ?
N2 C15 C56 C38 0.2(9) . . . . ?
N2 C15 C56 C55 -176.0(7) . . . . ?
N2 C39 C40 C41 -177.3(9) . . . . ?
N2 C39 C40 C43 -58.6(11) . . . . ?
N3 C16 C53 C52 2.3(9) . . . . ?
N3 C16 C53 C54 -176.3(7) . . . . ?
N3 C17 C18 S2 0.6(15) . . . . ?
N3 C17 C18 C57 178.8(9) . . . . ?
N3 C17 C52 S5 -178.5(5) . . . . ?
N3 C17 C52 C53 -0.4(9) . . . . ?
N3 C46 C47 C71 51(2) . . . . ?
N7 S4 N8 C54 -0.1(6) . . . . ?
N7 C55 C56 C15 176.3(8) . . . . ?
N7 C55 C56 C38 1.2(15) . . . . ?
N8 S4 N7 C55 0.8(6) . . . . ?
N8 C54 C55 N7 1.3(10) . . . . ?
N8 C54 C55 C56 176.1(7) . . . . ?
C155 C90 C142 C141 177.5(7) . . . . ?
C155 C90 C142 C143 -2.3(13) . . . . ?
N13 C157 C93 N15 8.7(13) . . . . ?
N13 C157 C93 C114 -170.0(7) . . . . ?
N13 C157 C112 C111 -0.5(8) . . . . ?
N13 C157 C112 C113 174.1(6) . . . . ?
N13 C92 C111 S10 -179.9(5) . . . . ?
N13 C92 C111 C112 -2.8(9) . . . . ?
N13 C125 C126 C127 -66.7(11) . . . . ?
N13 C125 C126 C131 172.4(8) . . . . ?
C157 N13 C92 C91 -178.4(9) . . . . ?
C157 N13 C92 C111 2.4(8) . . . . ?
C157 N13 C125 C126 109.7(9) . . . . ?
C157 C93 C114 C156 -6.9(10) . . . . ?
C157 C93 C114 C115 176.2(6) . . . . ?
C157 C112 C113 C156 -1.5(11) . . . . ?
C157 C112 C113 N22 -178.6(7) . . . . ?
N15 C93 C114 C156 174.1(6) . . . . ?
N15 C93 C114 C115 -2.8(8) . . . . ?
N15 C94 C95 S7 -1.5(16) . . . . ?
N15 C94 C95 C116 179.1(9) . . . . ?
N15 C94 C115 S9 -178.5(5) . . . . ?
N15 C94 C115 C114 0.0(9) . . . . ?
N15 C133 C134 C135 172.5(16) . . . . ?
N15 C133 C134 C136 -39.1(18) . . . . ?
C158 C96 C117 C116 177.8(8) . . . . ?
C158 C96 C117 C138 -4.2(14) . . . . ?
C158 C97 C98 O4 1.0(15) . . . . ?
C158 C97 C98 C160 -174.1(8) . . . . ?
C160 C99 C100 C161 0.9(13) . . . . ?
C160 C99 C100 C101 179.6(8) . . . . ?
C160 C121 C122 C161 -1.2(12) . . . . ?
C156 C114 C115 S9 3.3(15) . . . . ?
C156 C114 C115 C94 -174.7(8) . . . . ?
N21 S8 N22 C113 0.7(6) . . . . ?
N21 C156 C113 N22 -1.5(10) . . . . ?
N21 C156 C113 C112 -179.0(7) . . . . ?
N21 C156 C114 C93 -176.3(7) . . . . ?
N21 C156 C114 C115 -0.3(13) . . . . ?
N22 S8 N21 C156 -1.5(6) . . . . ?
C159 C97 C98 O4 179.1(9) . . . . ?
C159 C97 C98 C160 4.1(9) . . . . ?
C159 C121 C122 C161 177.9(9) . . . . ?
C161 C100 C101 C102 -155.6(9) . . . . ?
C161 C100 C101 C123 27.8(13) . . . . ?
C1 C2 C3 C4 -177.6(15) . . . . ?
C1 C2 C79 C78 175.8(13) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C3 C2 C79 C78 -7(2) . . . . ?
C3 C4 C5 C6 177.9(12) . . . . ?
C3 C4 C5 C78 3(2) . . . . ?
C4 C5 C6 C7 9.8(15) . . . . ?
C4 C5 C6 C77 -166.1(11) . . . . ?
C4 C5 C78 C79 -4.8(19) . . . . ?
C5 C6 C7 C8 -177.0(8) . . . . ?
C5 C6 C77 C76 176.7(9) . . . . ?
C5 C78 C79 C2 7(2) . . . . ?
C6 C5 C78 C79 -179.7(11) . . . . ?
C6 C7 C8 C9 178.2(8) . . . . ?
C6 C7 C8 C31 1.7(14) . . . . ?
C7 C6 C77 C76 0.6(13) . . . . ?
C7 C8 C9 O2 1.8(15) . . . . ?
C7 C8 C9 C10 -177.1(9) . . . . ?
C7 C8 C31 C32 179.8(8) . . . . ?
C7 C8 C31 C76 -2.3(13) . . . . ?
C8 C9 C10 C11 177.9(8) . . . . ?
C8 C9 C10 C32 -2.5(9) . . . . ?
C8 C31 C32 C10 -4.3(9) . . . . ?
C8 C31 C32 C33 172.3(9) . . . . ?
C8 C31 C76 C77 2.0(13) . . . . ?
C9 C8 C31 C32 2.7(9) . . . . ?
C9 C8 C31 C76 -179.4(7) . . . . ?
C9 C10 C11 C12 0.0(17) . . . . ?
C9 C10 C32 C31 4.1(9) . . . . ?
C9 C10 C32 C33 -172.3(9) . . . . ?
C10 C11 C12 S1 1.7(15) . . . . ?
C10 C11 C12 C36 -179.7(10) . . . . ?
C10 C32 C33 C34 178.4(9) . . . . ?
C10 C32 C33 C35 -0.7(16) . . . . ?
C11 C10 C32 C31 -176.3(9) . . . . ?
C11 C10 C32 C33 7.2(16) . . . . ?
C11 C12 C36 C37 -179.5(8) . . . . ?
C11 C12 C36 C72 1.0(14) . . . . ?
C12 S1 C13 C14 177.9(9) . . . . ?
C12 S1 C13 C37 -0.7(6) . . . . ?
C12 C36 C37 S3 -179.3(7) . . . . ?
C12 C36 C37 C13 0.2(10) . . . . ?
C12 C36 C72 C51 88.9(12) . . . . ?
C13 S1 C12 C11 179.5(8) . . . . ?
C13 S1 C12 C36 0.8(7) . . . . ?
C13 C14 C38 S3 -2.1(9) . . . . ?
C13 C14 C38 C56 179.7(7) . . . . ?
C14 N2 C15 C16 179.0(9) . . . . ?
C14 N2 C15 C56 1.4(9) . . . . ?
C14 N2 C39 C40 102.7(9) . . . . ?
C14 C13 C37 S3 1.1(8) . . . . ?
C14 C13 C37 C36 -178.6(7) . . . . ?
C14 C38 C56 C15 -1.7(9) . . . . ?
C14 C38 C56 C55 173.8(9) . . . . ?
C15 N2 C14 C13 -178.5(9) . . . . ?
C15 N2 C14 C38 -2.5(9) . . . . ?
C15 N2 C39 C40 -56.0(12) . . . . ?
C15 C16 C53 C52 -175.5(7) . . . . ?
C15 C16 C53 C54 5.9(12) . . . . ?
C16 N3 C17 C18 -175.4(9) . . . . ?
C16 N3 C17 C52 1.9(9) . . . . ?
C16 N3 C46 C47 -93.1(14) . . . . ?
C16 C15 C56 C38 -177.7(7) . . . . ?
C16 C15 C56 C55 6.1(12) . . . . ?
C16 C53 C54 N8 179.6(7) . . . . ?
C16 C53 C54 C55 2.3(11) . . . . ?
C17 N3 C16 C15 174.9(9) . . . . ?
C17 N3 C16 C53 -2.5(9) . . . . ?
C17 N3 C46 C47 71.3(16) . . . . ?
C17 C18 C57 S5 -1.9(8) . . . . ?
C17 C18 C57 C58 179.4(7) . . . . ?
C17 C52 C53 C16 -1.2(8) . . . . ?
C17 C52 C53 C54 177.2(8) . . . . ?
C18 S2 C19 C20 -178.9(8) . . . . ?
C18 S2 C19 C58 1.7(7) . . . . ?
C18 C17 C52 S5 -0.6(9) . . . . ?
C18 C17 C52 C53 177.5(6) . . . . ?
C18 C57 C58 C19 3.2(10) . . . . ?
C18 C57 C58 C68 -177.3(7) . . . . ?
C19 S2 C18 C17 178.3(9) . . . . ?
C19 S2 C18 C57 0.1(6) . . . . ?
C19 C20 C21 C22 0.0(16) . . . . ?
C19 C20 C21 C62 179.5(9) . . . . ?
C19 C58 C68 C69 86.1(11) . . . . ?
C20 C19 C58 C57 177.5(8) . . . . ?
C20 C19 C58 C68 -2.0(13) . . . . ?
C20 C21 C22 O1 -3.5(16) . . . . ?
C20 C21 C22 C23 177.4(8) . . . . ?
C20 C21 C62 C61 -178.3(8) . . . . ?
C20 C21 C62 C63 -1.9(16) . . . . ?
C21 C22 C23 C24 -176.9(9) . . . . ?
C21 C22 C23 C61 2.3(10) . . . . ?
C21 C62 C63 C64 -1.9(17) . . . . ?
C21 C62 C63 C65 178.8(9) . . . . ?
C22 C21 C62 C61 1.3(10) . . . . ?
C22 C21 C62 C63 177.6(9) . . . . ?
C22 C23 C24 C25 177.2(9) . . . . ?
C22 C23 C61 C60 -178.9(8) . . . . ?
C22 C23 C61 C62 -1.6(10) . . . . ?
C23 C24 C25 C26 -175.8(9) . . . . ?
C23 C24 C25 C59 2.6(14) . . . . ?
C23 C61 C62 C21 0.2(10) . . . . ?
C23 C61 C62 C63 -176.2(9) . . . . ?
C24 C23 C61 C60 0.3(14) . . . . ?
C24 C23 C61 C62 177.7(8) . . . . ?
C24 C25 C26 C27 27.3(16) . . . . ?
C24 C25 C26 C66 -157.6(11) . . . . ?
C24 C25 C59 C60 -1.9(16) . . . . ?
C25 C26 C27 C28 177.5(11) . . . . ?
C25 C26 C66 C67 -177.3(12) . . . . ?
C25 C59 C60 C61 0.3(16) . . . . ?
C26 C25 C59 C60 176.5(10) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C26 C66 C67 C29 2(2) . . . . ?
C27 C26 C66 C67 -2.1(19) . . . . ?
C27 C28 C29 C30 178.0(14) . . . . ?
C27 C28 C29 C67 2(2) . . . . ?
C28 C29 C67 C66 -2(2) . . . . ?
C30 C29 C67 C66 -177.9(15) . . . . ?
C31 C8 C9 O2 178.8(8) . . . . ?
C31 C8 C9 C10 -0.1(10) . . . . ?
C31 C32 C33 C34 2.5(15) . . . . ?
C31 C32 C33 C35 -176.6(9) . . . . ?
C31 C76 C77 C6 -1.3(14) . . . . ?
C32 C10 C11 C12 -179.5(9) . . . . ?
C32 C31 C76 C77 179.3(9) . . . . ?
C37 S3 C38 C14 2.3(6) . . . . ?
C37 S3 C38 C56 179.6(10) . . . . ?
C37 C13 C14 N2 176.6(9) . . . . ?
C37 C13 C14 C38 0.7(10) . . . . ?
C37 C36 C72 C51 -90.6(12) . . . . ?
C38 S3 C37 C13 -1.9(6) . . . . ?
C38 S3 C37 C36 177.7(9) . . . . ?
C39 N2 C14 C13 18.2(15) . . . . ?
C39 N2 C14 C38 -165.8(8) . . . . ?
C39 N2 C15 C16 -20.3(15) . . . . ?
C39 N2 C15 C56 162.2(9) . . . . ?
C39 C40 C41 C42 -65(2) . . . . ?
C39 C40 C43 C44 175.4(9) . . . . ?
C40 C41 C42 C162 -168(2) . . . . ?
C40 C43 C44 C45 -174.4(10) . . . . ?
C41 C40 C43 C44 -65.8(14) . . . . ?
C43 C40 C41 C42 174(2) . . . . ?
C43 C44 C45 C153 -179.0(15) . . . . ?
C46 N3 C16 C15 -19.0(16) . . . . ?
C46 N3 C16 C53 163.6(10) . . . . ?
C46 N3 C17 C18 16.9(15) . . . . ?
C46 N3 C17 C52 -165.9(9) . . . . ?
C46 C47 C71 C49 178.0(17) . . . . ?
C47 C71 C49 C50 175(2) . . . . ?
C52 S5 C57 C18 1.3(6) . . . . ?
C52 S5 C57 C58 179.7(8) . . . . ?
C52 C17 C18 S2 -176.6(7) . . . . ?
C52 C17 C18 C57 1.6(9) . . . . ?
C52 C53 C54 N8 1.4(14) . . . . ?
C52 C53 C54 C55 -175.9(8) . . . . ?
C53 C54 C55 N7 178.9(7) . . . . ?
C53 C54 C55 C56 -6.3(11) . . . . ?
C54 C55 C56 C15 2.2(12) . . . . ?
C54 C55 C56 C38 -172.9(8) . . . . ?
C56 C15 C16 N3 172.7(8) . . . . ?
C56 C15 C16 C53 -10.1(12) . . . . ?
C57 S5 C52 C17 -0.4(6) . . . . ?
C57 S5 C52 C53 -177.6(9) . . . . ?
C57 C58 C68 C69 -93.4(10) . . . . ?
C58 C19 C20 C21 -174.3(9) . . . . ?
C58 C68 C69 C70 176.0(8) . . . . ?
C59 C25 C26 C27 -151.0(12) . . . . ?
C59 C25 C26 C66 24.0(17) . . . . ?
C59 C60 C61 C23 0.6(14) . . . . ?
C59 C60 C61 C62 -176.0(10) . . . . ?
C60 C61 C62 C21 177.0(9) . . . . ?
C60 C61 C62 C63 0.6(17) . . . . ?
C61 C23 C24 C25 -2.0(14) . . . . ?
C61 C62 C63 C64 173.8(10) . . . . ?
C61 C62 C63 C65 -5.5(15) . . . . ?
C62 C21 C22 O1 177.0(10) . . . . ?
C62 C21 C22 C23 -2.1(10) . . . . ?
C66 C26 C27 C28 2(2) . . . . ?
C68 C69 C70 C151 174.0(11) . . . . ?
C72 C36 C37 S3 0.2(14) . . . . ?
C72 C36 C37 C13 179.7(8) . . . . ?
C76 C31 C32 C10 178.3(9) . . . . ?
C76 C31 C32 C33 -5.1(15) . . . . ?
C77 C6 C7 C8 -0.8(12) . . . . ?
C78 C5 C6 C7 -175.5(10) . . . . ?
C78 C5 C6 C77 8.5(15) . . . . ?
C79 C2 C3 C4 5(2) . . . . ?
C80 C81 C82 C83 -179.0(13) . . . . ?
C80 C81 C107 C106 179.6(13) . . . . ?
C81 C82 C83 C84 -3.7(19) . . . . ?
C82 C81 C107 C106 -4(2) . . . . ?
C82 C83 C84 C85 -178.8(10) . . . . ?
C82 C83 C84 C106 2.3(17) . . . . ?
C83 C84 C85 C86 146.3(10) . . . . ?
C83 C84 C85 C108 -32.9(15) . . . . ?
C83 C84 C106 C107 -1.6(17) . . . . ?
C84 C85 C86 C87 177.4(8) . . . . ?
C84 C85 C108 C109 -176.8(9) . . . . ?
C84 C106 C107 C81 2(2) . . . . ?
C85 C84 C106 C107 179.5(11) . . . . ?
C85 C86 C87 C88 179.5(8) . . . . ?
C85 C86 C87 C110 1.0(14) . . . . ?
C85 C108 C109 C110 -2.0(15) . . . . ?
C86 C85 C108 C109 4.0(14) . . . . ?
C86 C87 C88 O3 2.1(14) . . . . ?
C86 C87 C88 C89 178.1(8) . . . . ?
C86 C87 C110 C154 -178.7(8) . . . . ?
C86 C87 C110 C109 1.0(13) . . . . ?
C87 C88 C89 C155 -174.8(7) . . . . ?
C87 C88 C89 C154 2.5(8) . . . . ?
C88 C87 C110 C154 2.6(9) . . . . ?
C88 C87 C110 C109 -177.7(7) . . . . ?
C89 C155 C90 S6 -1.1(14) . . . . ?
C89 C155 C90 C142 -179.9(9) . . . . ?
C89 C154 C110 C87 -0.9(9) . . . . ?
C89 C154 C110 C109 179.4(9) . . . . ?
C89 C154 C148 C149 174.7(8) . . . . ?
C89 C154 C148 C150 -3.5(14) . . . . ?
C90 S6 C91 C92 179.1(9) . . . . ?
C90 S6 C91 C141 -1.1(6) . . . . ?
C90 C155 C89 C154 180.0(8) . . . . ?
C90 C155 C89 C88 -3.2(15) . . . . ?
C90 C142 C143 C144 88.6(11) . . . . ?
C91 S6 C90 C155 -177.5(7) . . . . ?
C91 S6 C90 C142 1.5(6) . . . . ?
C91 C92 C111 S10 0.7(9) . . . . ?
C91 C92 C111 C112 177.8(6) . . . . ?
C91 C141 C142 C90 0.7(10) . . . . ?
C91 C141 C142 C143 -179.6(7) . . . . ?
C92 N13 C157 C93 179.1(7) . . . . ?
C92 N13 C157 C112 -1.2(8) . . . . ?
C92 N13 C125 C126 -50.5(12) . . . . ?
C92 C91 C141 S10 -0.3(8) . . . . ?
C92 C91 C141 C142 -179.6(7) . . . . ?
C92 C111 C112 C157 2.0(8) . . . . ?
C92 C111 C112 C113 -171.6(8) . . . . ?
C93 C157 C112 C111 179.3(6) . . . . ?
C93 C157 C112 C113 -6.1(10) . . . . ?
C93 N15 C94 C95 177.8(9) . . . . ?
C93 N15 C94 C115 -1.7(8) . . . . ?
C93 N15 C133 C134 86.6(11) . . . . ?
C93 C114 C115 S9 179.7(7) . . . . ?
C93 C114 C115 C94 1.7(8) . . . . ?
C94 N15 C93 C157 -176.1(7) . . . . ?
C94 N15 C93 C114 2.7(8) . . . . ?
C94 N15 C133 C134 -60.4(11) . . . . ?
C94 C95 C116 S9 0.4(9) . . . . ?
C94 C95 C116 C117 179.2(7) . . . . ?
C95 S7 C96 C158 -177.9(8) . . . . ?
C95 S7 C96 C117 -0.2(7) . . . . ?
C95 C94 C115 S9 1.8(9) . . . . ?
C95 C94 C115 C114 -179.6(6) . . . . ?
C95 C116 C117 C96 0.2(10) . . . . ?
C95 C116 C117 C138 -177.8(8) . . . . ?
C96 S7 C95 C94 -179.1(9) . . . . ?
C96 S7 C95 C116 0.3(6) . . . . ?
C96 C158 C97 C159 176.0(9) . . . . ?
C96 C158 C97 C98 -6.2(16) . . . . ?
C96 C117 C138 C139 88.9(11) . . . . ?
C97 C158 C96 S7 -5.9(15) . . . . ?
C97 C158 C96 C117 176.7(9) . . . . ?
C97 C159 C118 C119 -177.7(9) . . . . ?
C97 C159 C118 C120 -0.9(15) . . . . ?
C97 C159 C121 C160 2.8(10) . . . . ?
C97 C159 C121 C122 -176.4(9) . . . . ?
C98 C160 C99 C100 -178.8(8) . . . . ?
C98 C160 C121 C159 -0.2(10) . . . . ?
C98 C160 C121 C122 179.2(7) . . . . ?
C99 C160 C98 O4 1.4(16) . . . . ?
C99 C160 C98 C97 176.7(9) . . . . ?
C99 C160 C121 C159 -179.4(9) . . . . ?
C99 C160 C121 C122 -0.1(13) . . . . ?
C99 C100 C101 C102 25.8(13) . . . . ?
C99 C100 C101 C123 -150.8(9) . . . . ?
C100 C161 C122 C121 2.5(14) . . . . ?
C100 C101 C102 C103 -178.0(9) . . . . ?
C100 C101 C123 C124 178.6(10) . . . . ?
C101 C102 C103 C104 1.9(15) . . . . ?
C101 C123 C124 C104 -3.1(19) . . . . ?
C102 C101 C123 C124 1.8(16) . . . . ?
C102 C103 C104 C105 -179.7(10) . . . . ?
C102 C103 C104 C124 -3.0(16) . . . . ?
C103 C104 C124 C123 3.6(18) . . . . ?
C105 C104 C124 C123 -179.7(11) . . . . ?
C106 C84 C85 C86 -34.8(14) . . . . ?
C106 C84 C85 C108 146.0(10) . . . . ?
C107 C81 C82 C83 4(2) . . . . ?
C108 C85 C86 C87 -3.3(13) . . . . ?
C108 C109 C110 C154 179.1(9) . . . . ?
C108 C109 C110 C87 -0.5(12) . . . . ?
C110 C154 C89 C155 176.2(7) . . . . ?
C110 C154 C89 C88 -1.0(8) . . . . ?
C110 C154 C148 C149 -3.1(13) . . . . ?
C110 C154 C148 C150 178.7(9) . . . . ?
C110 C87 C88 O3 -179.3(8) . . . . ?
C110 C87 C88 C89 -3.2(9) . . . . ?
C111 S10 C141 C91 0.6(6) . . . . ?
C111 S10 C141 C142 179.7(8) . . . . ?
C111 C112 C113 C156 171.4(8) . . . . ?
C111 C112 C113 N22 -5.8(14) . . . . ?
C112 C157 C93 N15 -171.0(7) . . . . ?
C112 C157 C93 C114 10.3(10) . . . . ?
C113 C156 N21 S8 1.9(8) . . . . ?
C113 C156 C114 C93 -0.8(11) . . . . ?
C113 C156 C114 C115 175.2(8) . . . . ?
C114 C156 N21 S8 177.6(6) . . . . ?
C114 C156 C113 N22 -177.5(7) . . . . ?
C114 C156 C113 C112 5.0(11) . . . . ?
C115 S9 C116 C95 0.5(6) . . . . ?
C115 S9 C116 C117 -178.0(8) . . . . ?
C115 C94 C95 S7 178.0(7) . . . . ?
C115 C94 C95 C116 -1.4(9) . . . . ?
C116 S9 C115 C94 -1.3(6) . . . . ?
C116 S9 C115 C114 -179.2(9) . . . . ?
C116 C117 C138 C139 -93.4(10) . . . . ?
C117 C138 C139 C140 73.8(17) . . . . ?
C118 C159 C97 C158 -8.4(15) . . . . ?
C118 C159 C97 C98 173.4(9) . . . . ?
C118 C159 C121 C160 -175.0(8) . . . . ?
C118 C159 C121 C122 5.9(15) . . . . ?
C121 C160 C98 O4 -177.8(9) . . . . ?
C121 C160 C98 C97 -2.5(10) . . . . ?
C121 C160 C99 C100 0.3(14) . . . . ?
C121 C159 C97 C158 173.9(8) . . . . ?
C121 C159 C97 C98 -4.3(9) . . . . ?
C121 C159 C118 C119 -0.3(14) . . . . ?
C121 C159 C118 C120 176.4(9) . . . . ?
C122 C161 C100 C99 -2.3(13) . . . . ?
C122 C161 C100 C101 179.1(9) . . . . ?
C123 C101 C102 C103 -1.2(15) . . . . ?
C125 N13 C157 C93 16.4(13) . . . . ?
C125 N13 C157 C112 -163.8(8) . . . . ?
C125 N13 C92 C91 -14.6(15) . . . . ?
C125 N13 C92 C111 166.2(7) . . . . ?
C125 C126 C127 C128 79.8(12) . . . . ?
C125 C126 C131 C132 -68.0(13) . . . . ?
C126 C127 C128 C129 67.2(13) . . . . ?
C126 C131 C132 C165 -172.5(15) . . . . ?
C127 C126 C131 C132 165.6(12) . . . . ?
C127 C128 C129 C130 -173.6(11) . . . . ?
C128 C129 C130 C164 175.9(17) . . . . ?
C131 C126 C127 C128 -159.7(10) . . . . ?
C133 N15 C93 C157 33.8(12) . . . . ?
C133 N15 C93 C114 -147.4(7) . . . . ?
C133 N15 C94 C95 -28.8(14) . . . . ?
C133 N15 C94 C115 151.6(7) . . . . ?
C133 C134 C135 C147 46(3) . . . . ?
C133 C134 C136 C137 167.4(17) . . . . ?
C134 C136 C137 C166 -166(2) . . . . ?
C135 C134 C136 C137 -53(3) . . . . ?
C136 C134 C135 C147 -99(3) . . . . ?
C138 C139 C140 C152 172.6(16) . . . . ?
C141 S10 C111 C92 -0.7(6) . . . . ?
C141 S10 C111 C112 -176.7(8) . . . . ?
C141 C91 C92 N13 -179.4(9) . . . . ?
C141 C91 C92 C111 -0.3(9) . . . . ?
C141 C142 C143 C144 -91.2(10) . . . . ?
C142 C143 C144 C145 179.6(9) . . . . ?
C143 C144 C145 C146 168.1(14) . . . . ?
C144 C145 C146 C163 -163.0(15) . . . . ?
C148 C154 C89 C155 -1.9(14) . . . . ?
C148 C154 C89 C88 -179.1(8) . . . . ?
C148 C154 C110 C87 177.3(7) . . . . ?
C148 C154 C110 C109 -2.4(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.927 0.250 0.286 3611.8 507.5 ?
2 -0.035 0.750 -0.887 3611.8 508.6 ?

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