#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/82/7128261.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128261
loop_
_publ_author_name
'Hong, Juan'
'Xiao, Xuxian'
'Liu, Haoliang'
'Fu, Lin'
'Wang, Xin-Chang'
'Zhou, Long'
'Wang, Xiao-Ye'
'Qiu, Zijie'
'Cao, Xiao-Yu'
'Narita, Akimitsu'
'Müllen, Klaus'
'Hu, Yunbin'
_publ_section_title
;
 X-shaped thiadiazole-containing double [7]heterohelicene with strong
 chiroptical response and π-stacked homochiral assembly.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5566
_journal_page_last               5569
_journal_paper_doi               10.1039/d1cc01631h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C101 H70 Cl2 N16 S8'
_chemical_formula_weight         1835.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-21 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                94.827(14)
_cell_angle_beta                 107.933(12)
_cell_angle_gamma                94.992(13)
_cell_formula_units_Z            2
_cell_length_a                   15.056(3)
_cell_length_b                   16.373(3)
_cell_length_c                   19.923(4)
_cell_measurement_reflns_used    2154
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.51
_cell_measurement_theta_min      2.74
_cell_volume                     4622.9(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1718
_diffrn_reflns_av_unetI/netI     0.2696
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63549
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.432
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.9923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         16275
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.2487
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0760P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.2147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5012
_reflns_number_total             16275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01631h2.cif
_cod_data_source_block           HuYunBin02
_cod_depositor_comments
'Adding full bibliography for 7128259--7128261.cif.'
_cod_database_code               7128261
_shelx_shelxl_version_number     2014/7
_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. 
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.42085(13) 0.48744(12) 0.23457(9) 0.0519(5) Uani 1 1 d . . . . .
S2 S 0.2730(2) 0.11988(14) 0.64980(14) 0.1155(11) Uani 1 1 d . . . . .
S3 S 0.18183(15) 0.49260(14) 0.11429(12) 0.0786(7) Uani 1 1 d . . . . .
S4 S 0.47318(17) -0.01778(14) 0.65649(11) 0.0814(7) Uani 1 1 d . . . . .
S5 S 0.91075(13) 0.66605(12) 0.46566(10) 0.0578(6) Uani 1 1 d . . . . .
S6 S 0.98272(18) 0.36751(15) -0.04002(11) 0.0872(8) Uani 1 1 d . . . . .
S7 S 1.19350(17) 0.82468(16) 0.46661(12) 0.0846(7) Uani 1 1 d . . . . .
S8 S 0.48205(16) 0.34299(15) -0.11139(12) 0.0884(8) Uani 1 1 d . . . . .
N1 N 0.4395(4) 0.5838(3) 0.2673(3) 0.0500(16) Uani 1 1 d . . . . .
N2 N 0.3991(3) 0.4437(3) 0.2986(3) 0.0455(15) Uani 1 1 d . . . . .
N3 N 0.2711(5) 0.1828(4) 0.7144(3) 0.081(2) Uani 1 1 d . . . . .
N4 N 0.2940(5) 0.1819(4) 0.5956(3) 0.080(2) Uani 1 1 d . . . . .
N5 N 0.1528(4) 0.5057(4) 0.1866(3) 0.0673(18) Uani 1 1 d . . . . .
N6 N 0.2071(4) 0.4001(4) 0.1143(3) 0.0624(18) Uani 1 1 d . . . . .
N7 N 0.5396(4) 0.0534(4) 0.6370(3) 0.0697(18) Uani 1 1 d . . . . .
N8 N 0.3787(4) -0.0270(4) 0.5889(3) 0.0689(19) Uani 1 1 d . . . . .
N9 N 0.8895(4) 0.5925(4) 0.5111(3) 0.0536(16) Uani 1 1 d . . . . .
N10 N 0.9147(4) 0.6120(4) 0.3947(3) 0.0500(15) Uani 1 1 d . . . . .
N11 N 0.9843(5) 0.2700(4) -0.0333(3) 0.078(2) Uani 1 1 d . . . . .
N12 N 0.9575(4) 0.3993(4) 0.0301(3) 0.0655(19) Uani 1 1 d . . . . .
N13 N 1.2247(4) 0.7551(4) 0.4197(3) 0.075(2) Uani 1 1 d . . . . .
N14 N 1.0883(4) 0.8341(4) 0.4161(4) 0.0721(19) Uani 1 1 d . . . . .
N15 N 0.5058(4) 0.3328(4) -0.0281(3) 0.083(2) Uani 1 1 d . . . . .
N16 N 0.5498(4) 0.4266(4) -0.1084(3) 0.0688(18) Uani 1 1 d . . . . .
C1 C 0.4285(4) 0.5848(4) 0.3316(4) 0.0401(17) Uani 1 1 d . . . . .
C2 C 0.4358(5) 0.6560(4) 0.3784(4) 0.0470(19) Uani 1 1 d . . . . .
H2 H 0.4495 0.7082 0.3663 0.056 Uiso 1 1 calc R U . . .
C3 C 0.4225(4) 0.6467(4) 0.4410(4) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.4278 0.6938 0.4722 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4004(4) 0.5675(4) 0.4628(3) 0.0385(17) Uani 1 1 d . . . . .
C5 C 0.3875(4) 0.5658(4) 0.5316(3) 0.0375(17) Uani 1 1 d . . . . .
C6 C 0.3989(4) 0.6366(4) 0.5795(4) 0.0427(18) Uani 1 1 d . . . . .
H6 H 0.4156 0.6872 0.5659 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3870(4) 0.6365(4) 0.6454(3) 0.0411(17) Uani 1 1 d . . . . .
C8 C 0.3616(4) 0.5599(5) 0.6641(4) 0.0489(19) Uani 1 1 d . . . . .
H8 H 0.3518 0.5581 0.7078 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3500(4) 0.4854(4) 0.6207(3) 0.0344(16) Uani 1 1 d . . . . .
C10 C 0.3631(4) 0.4881(4) 0.5529(3) 0.0331(16) Uani 1 1 d . . . . .
C11 C 0.3279(4) 0.4064(4) 0.6443(4) 0.0408(18) Uani 1 1 d . . . . .
C12 C 0.3169(4) 0.4030(4) 0.7126(3) 0.0473(19) Uani 1 1 d . . . . .
H12 H 0.3267 0.4524 0.7419 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2937(4) 0.3346(5) 0.7371(4) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.2816 0.3367 0.7803 0.062 Uiso 1 1 calc R U . . .
C14 C 0.2876(5) 0.2583(5) 0.6963(4) 0.053(2) Uani 1 1 d . . . . .
C15 C 0.2996(5) 0.2591(5) 0.6275(4) 0.055(2) Uani 1 1 d . . . . .
C16 C 0.3182(4) 0.3352(4) 0.5988(4) 0.0382(17) Uani 1 1 d . . . . .
C17 C 0.3234(4) 0.3354(4) 0.5271(3) 0.0310(16) Uani 1 1 d . . . . .
C18 C 0.3509(4) 0.4147(4) 0.5060(3) 0.0362(16) Uani 1 1 d . . . . .
C19 C 0.3654(4) 0.4162(4) 0.4395(3) 0.0298(15) Uani 1 1 d . . . . .
C20 C 0.3904(4) 0.4950(4) 0.4189(3) 0.0296(15) Uani 1 1 d . . . . .
C21 C 0.4067(4) 0.5044(4) 0.3511(4) 0.0385(17) Uani 1 1 d . . . . .
C22 C 0.3496(4) 0.3433(4) 0.3953(3) 0.0367(17) Uani 1 1 d . . . . .
H22 H 0.3636 0.3434 0.3529 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3129(4) 0.2682(4) 0.4123(3) 0.0374(17) Uani 1 1 d . . . . .
C24 C 0.3023(4) 0.2670(4) 0.4778(3) 0.0342(16) Uani 1 1 d . . . . .
H24 H 0.2798 0.2174 0.4896 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1934(4) 0.3726(4) 0.1730(4) 0.0446(18) Uani 1 1 d . . . . .
C26 C 0.1612(5) 0.4332(4) 0.2134(4) 0.0475(19) Uani 1 1 d . . . . .
C27 C 0.1441(4) 0.4151(4) 0.2765(4) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.1223 0.4536 0.3027 0.062 Uiso 1 1 calc R U . . .
C28 C 0.1606(4) 0.3394(4) 0.2981(4) 0.0484(19) Uani 1 1 d . . . . .
H0K H 0.1468 0.3255 0.3385 0.058 Uiso 1 1 calc R U . . .
C29 C 0.1982(4) 0.2812(4) 0.2607(3) 0.0389(17) Uani 1 1 d . . . . .
C30 C 0.2124(4) 0.2972(4) 0.1982(3) 0.0432(18) Uani 1 1 d . . . . .
H30 H 0.2345 0.2580 0.1728 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2238(4) 0.1998(4) 0.2870(3) 0.0387(17) Uani 1 1 d . . . . .
C32 C 0.1916(4) 0.1293(4) 0.2377(3) 0.0473(19) Uani 1 1 d . . . . .
H32 H 0.1553 0.1355 0.1917 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2106(5) 0.0513(4) 0.2535(4) 0.0452(18) Uani 1 1 d . . . . .
C34 C 0.2668(4) 0.0460(4) 0.3224(4) 0.0463(18) Uani 1 1 d . . . . .
H34 H 0.2823 -0.0056 0.3352 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3009(4) 0.1147(4) 0.3732(4) 0.0404(17) Uani 1 1 d . . . . .
C36 C 0.2806(4) 0.1932(4) 0.3573(3) 0.0342(16) Uani 1 1 d . . . . .
C37 C 0.3644(5) 0.1011(4) 0.4447(3) 0.0424(18) Uani 1 1 d . . . . .
C38 C 0.4575(5) 0.1442(4) 0.4722(4) 0.0498(19) Uani 1 1 d . . . . .
H38 H 0.4770 0.1821 0.4458 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5175(5) 0.1315(4) 0.5353(4) 0.054(2) Uani 1 1 d . . . . .
H39 H 0.5769 0.1615 0.5530 0.065 Uiso 1 1 calc R U . . .
C40 C 0.4893(5) 0.0730(4) 0.5734(4) 0.051(2) Uani 1 1 d . . . . .
C41 C 0.3971(5) 0.0278(4) 0.5455(4) 0.0507(19) Uani 1 1 d . . . . .
C42 C 0.3352(5) 0.0423(4) 0.4811(4) 0.054(2) Uani 1 1 d . . . . .
H42 H 0.2754 0.0131 0.4632 0.064 Uiso 1 1 calc R U . . .
C43 C 0.4017(5) 0.7155(4) 0.6931(4) 0.0459(18) Uani 1 1 d . . . . .
C44 C 0.5051(5) 0.7529(5) 0.7151(4) 0.081(3) Uani 1 1 d . . . . .
H0OA H 0.5445 0.7147 0.7398 0.122 Uiso 1 1 calc R U . . .
H0OB H 0.5140 0.8035 0.7456 0.122 Uiso 1 1 calc R U . . .
H0OC H 0.5214 0.7637 0.6734 0.122 Uiso 1 1 calc R U . . .
C45 C 0.3757(7) 0.7047(5) 0.7594(4) 0.107(3) Uani 1 1 d . . . . .
H45A H 0.3127 0.6774 0.7465 0.161 Uiso 1 1 calc R U . . .
H45B H 0.3795 0.7578 0.7852 0.161 Uiso 1 1 calc R U . . .
H45C H 0.4184 0.6719 0.7886 0.161 Uiso 1 1 calc R U . . .
C46 C 0.3409(5) 0.7791(4) 0.6565(4) 0.076(2) Uani 1 1 d . . . . .
H46A H 0.3611 0.7953 0.6178 0.113 Uiso 1 1 calc R U . . .
H46B H 0.3471 0.8266 0.6900 0.113 Uiso 1 1 calc R U . . .
H46C H 0.2763 0.7552 0.6386 0.113 Uiso 1 1 calc R U . . .
C47 C 0.1820(6) -0.0245(4) 0.1984(4) 0.058(2) Uani 1 1 d . . . . .
C48 C 0.0935(7) -0.0137(5) 0.1390(5) 0.153(5) Uani 1 1 d . . . . .
H48A H 0.0781 -0.0605 0.1033 0.229 Uiso 1 1 calc R U . . .
H48B H 0.1040 0.0356 0.1183 0.229 Uiso 1 1 calc R U . . .
H48C H 0.0424 -0.0094 0.1579 0.229 Uiso 1 1 calc R U . . .
C49 C 0.2596(7) -0.0371(6) 0.1669(6) 0.137(4) Uani 1 1 d . . . . .
H49A H 0.3128 -0.0524 0.2024 0.205 Uiso 1 1 calc R U . . .
H49B H 0.2777 0.0133 0.1505 0.205 Uiso 1 1 calc R U . . .
H49C H 0.2378 -0.0801 0.1277 0.205 Uiso 1 1 calc R U . . .
C50 C 0.1612(8) -0.1009(5) 0.2291(5) 0.151(5) Uani 1 1 d . . . . .
H0ZA H 0.2168 -0.1114 0.2651 0.227 Uiso 1 1 calc R U . . .
H0ZB H 0.1414 -0.1466 0.1923 0.227 Uiso 1 1 calc R U . . .
H0ZC H 0.1121 -0.0938 0.2497 0.227 Uiso 1 1 calc R U . . .
C51 C 0.8849(4) 0.5215(5) 0.4718(4) 0.0447(19) Uani 1 1 d . . . . .
C52 C 0.8701(4) 0.4429(5) 0.4900(4) 0.053(2) Uani 1 1 d . . . . .
H52 H 0.8553 0.4352 0.5312 0.063 Uiso 1 1 calc R U . . .
C53 C 0.8778(4) 0.3766(5) 0.4460(4) 0.0478(19) Uani 1 1 d . . . . .
H53 H 0.8711 0.3242 0.4599 0.057 Uiso 1 1 calc R U . . .
C54 C 0.8956(4) 0.3838(4) 0.3795(3) 0.0365(17) Uani 1 1 d . . . . .
C55 C 0.9108(4) 0.3122(4) 0.3381(4) 0.0433(18) Uani 1 1 d . . . . .
C56 C 0.9256(4) 0.2373(4) 0.3680(4) 0.0467(19) Uani 1 1 d . . . . .
H56 H 0.9224 0.2339 0.4136 0.056 Uiso 1 1 calc R U . . .
C57 C 0.9446(5) 0.1692(4) 0.3317(4) 0.0493(19) Uani 1 1 d . . . . .
C58 C 0.9487(4) 0.1760(4) 0.2637(4) 0.053(2) Uani 1 1 d . . . . .
H58 H 0.9614 0.1305 0.2385 0.063 Uiso 1 1 calc R U . . .
C59 C 0.9343(4) 0.2496(4) 0.2315(4) 0.0426(18) Uani 1 1 d . . . . .
C60 C 0.9186(4) 0.3197(4) 0.2695(3) 0.0371(17) Uani 1 1 d . . . . .
C61 C 0.9427(4) 0.2550(4) 0.1608(3) 0.0398(17) Uani 1 1 d . . . . .
C62 C 0.9548(5) 0.1832(5) 0.1204(4) 0.063(2) Uani 1 1 d . . . . .
H62 H 0.9552 0.1333 0.1397 0.075 Uiso 1 1 calc R U . . .
C63 C 0.9656(6) 0.1837(5) 0.0562(4) 0.076(3) Uani 1 1 d . . . . .
H0AA H 0.9719 0.1353 0.0309 0.091 Uiso 1 1 calc R U . . .
C64 C 0.9671(6) 0.2594(6) 0.0281(4) 0.067(2) Uani 1 1 d . . . . .
C65 C 0.9518(5) 0.3319(5) 0.0649(4) 0.056(2) Uani 1 1 d . . . . .
C66 C 0.9344(4) 0.3298(4) 0.1329(3) 0.0448(18) Uani 1 1 d . . . . .
C67 C 0.9147(4) 0.4023(4) 0.1720(3) 0.0411(18) Uani 1 1 d . . . . .
C68 C 0.9110(4) 0.3963(4) 0.2416(4) 0.0370(17) Uani 1 1 d . . . . .
C69 C 0.9019(4) 0.4682(4) 0.2827(3) 0.0387(17) Uani 1 1 d . . . . .
C70 C 0.8985(4) 0.4613(4) 0.3544(3) 0.0395(17) Uani 1 1 d . . . . .
C71 C 0.8985(4) 0.5317(5) 0.4043(4) 0.0450(19) Uani 1 1 d . . . . .
C72 C 0.8872(4) 0.5404(4) 0.2527(3) 0.0449(18) Uani 1 1 d . . . . .
H72 H 0.8812 0.5875 0.2797 0.054 Uiso 1 1 calc R U . . .
C73 C 0.8813(4) 0.5430(4) 0.1819(4) 0.0381(17) Uani 1 1 d . . . . .
C74 C 0.8976(4) 0.4760(4) 0.1434(3) 0.0417(18) Uani 1 1 d . . . . .
H74 H 0.8973 0.4799 0.0970 0.050 Uiso 1 1 calc R U . . .
C75 C 1.1517(5) 0.7348(5) 0.3600(4) 0.053(2) Uani 1 1 d . . . . .
C76 C 1.1450(5) 0.6753(5) 0.3022(4) 0.062(2) Uani 1 1 d . . . . .
H76 H 1.1945 0.6446 0.3033 0.075 Uiso 1 1 calc R U . . .
C77 C 1.0661(5) 0.6638(4) 0.2458(4) 0.059(2) Uani 1 1 d . . . . .
H77 H 1.0621 0.6250 0.2077 0.071 Uiso 1 1 calc R U . . .
C78 C 0.9887(5) 0.7092(4) 0.2426(4) 0.0471(19) Uani 1 1 d . . . . .
C79 C 0.9931(5) 0.7664(4) 0.2978(4) 0.052(2) Uani 1 1 d . . . . .
H0G H 0.9425 0.7959 0.2957 0.062 Uiso 1 1 calc R U . . .
C80 C 1.0744(5) 0.7809(5) 0.3578(4) 0.052(2) Uani 1 1 d . . . . .
C81 C 0.8519(5) 0.6195(4) 0.1481(4) 0.0438(18) Uani 1 1 d . . . . .
C82 C 0.9026(4) 0.6974(4) 0.1766(3) 0.0432(18) Uani 1 1 d . . . . .
C83 C 0.8746(5) 0.7671(4) 0.1470(4) 0.055(2) Uani 1 1 d . . . . .
H83 H 0.9088 0.8181 0.1671 0.066 Uiso 1 1 calc R U . . .
C84 C 0.7961(5) 0.7627(4) 0.0876(4) 0.0504(19) Uani 1 1 d . . . . .
C85 C 0.7453(5) 0.6879(5) 0.0617(4) 0.051(2) Uani 1 1 d . . . . .
H85 H 0.6909 0.6853 0.0231 0.062 Uiso 1 1 calc R U . . .
C86 C 0.7699(5) 0.6146(4) 0.0896(3) 0.0437(18) Uani 1 1 d . . . . .
C87 C 0.6751(5) 0.4840(5) 0.1042(4) 0.059(2) Uani 1 1 d . . . . .
H87 H 0.7022 0.4966 0.1531 0.070 Uiso 1 1 calc R U . . .
C88 C 0.6095(6) 0.4161(5) 0.0790(4) 0.073(2) Uani 1 1 d . . . . .
H0F H 0.5924 0.3829 0.1096 0.087 Uiso 1 1 calc R U . . .
C89 C 0.5698(5) 0.3989(5) 0.0058(4) 0.055(2) Uani 1 1 d . . . . .
C90 C 0.5970(5) 0.4522(5) -0.0385(4) 0.051(2) Uani 1 1 d . . . . .
C91 C 0.6629(5) 0.5208(4) -0.0124(4) 0.054(2) Uani 1 1 d . . . . .
H91 H 0.6786 0.5552 -0.0429 0.065 Uiso 1 1 calc R U . . .
C92 C 0.7040(4) 0.5368(4) 0.0589(3) 0.0388(17) Uani 1 1 d . . . . .
C93 C 0.9656(6) 0.0915(4) 0.3657(4) 0.064(2) Uani 1 1 d . . . . .
C94 C 0.9474(12) 0.0155(6) 0.3114(6) 0.219(8) Uani 1 1 d . . . . .
H0LA H 0.9727 -0.0301 0.3350 0.328 Uiso 1 1 calc R U . . .
H0LB H 0.9770 0.0268 0.2763 0.328 Uiso 1 1 calc R U . . .
H0LC H 0.8809 0.0019 0.2887 0.328 Uiso 1 1 calc R U . . .
C95 C 1.0641(8) 0.1035(7) 0.4127(8) 0.245(9) Uani 1 1 d . . . . .
H95A H 1.0831 0.1613 0.4284 0.368 Uiso 1 1 calc R U . . .
H95B H 1.1038 0.0832 0.3871 0.368 Uiso 1 1 calc R U . . .
H95C H 1.0695 0.0739 0.4531 0.368 Uiso 1 1 calc R U . . .
C96 C 0.9047(8) 0.0707(5) 0.4106(5) 0.139(5) Uani 1 1 d . . . . .
H96A H 0.9094 0.0149 0.4213 0.208 Uiso 1 1 calc R U . . .
H96B H 0.8405 0.0765 0.3851 0.208 Uiso 1 1 calc R U . . .
H96C H 0.9252 0.1075 0.4540 0.208 Uiso 1 1 calc R U . . .
C97 C 0.7646(6) 0.8398(5) 0.0536(5) 0.077(3) Uani 1 1 d . . . . .
C10A C 0.8299(14) 0.9202(13) 0.0881(11) 0.100(4) Uani 0.469(3) 1 d D . P A 1
H10A H 0.8321 0.9309 0.1368 0.150 Uiso 0.469(3) 1 calc R U P A 1
H10B H 0.8061 0.9652 0.0629 0.150 Uiso 0.469(3) 1 calc R U P A 1
H10C H 0.8919 0.9145 0.0861 0.150 Uiso 0.469(3) 1 calc R U P A 1
C99A C 0.7576(17) 0.8238(13) -0.0250(10) 0.100(4) Uani 0.469(3) 1 d D . P A 1
H99A H 0.8152 0.8060 -0.0286 0.150 Uiso 0.469(3) 1 calc R U P A 1
H99B H 0.7469 0.8738 -0.0467 0.150 Uiso 0.469(3) 1 calc R U P A 1
H99C H 0.7064 0.7818 -0.0488 0.150 Uiso 0.469(3) 1 calc R U P A 1
C98A C 0.6672(14) 0.8472(11) 0.0613(11) 0.100(4) Uani 0.469(3) 1 d D . P A 1
H98A H 0.6237 0.8013 0.0335 0.150 Uiso 0.469(3) 1 calc R U P A 1
H98B H 0.6458 0.8978 0.0450 0.150 Uiso 0.469(3) 1 calc R U P A 1
H98C H 0.6711 0.8472 0.1103 0.150 Uiso 0.469(3) 1 calc R U P A 1
C10B C 0.707(3) 0.890(2) 0.0961(16) 0.100(4) Uani 0.294(3) 1 d D . P A 2
H10D H 0.6554 0.8539 0.1002 0.150 Uiso 0.294(3) 1 calc R U P A 2
H10E H 0.7477 0.9119 0.1426 0.150 Uiso 0.294(3) 1 calc R U P A 2
H10F H 0.6823 0.9350 0.0706 0.150 Uiso 0.294(3) 1 calc R U P A 2
C98B C 0.686(3) 0.8199(19) -0.0232(15) 0.100(4) Uani 0.294(3) 1 d D . P A 2
H98D H 0.6345 0.7828 -0.0200 0.150 Uiso 0.294(3) 1 calc R U P A 2
H98E H 0.6629 0.8702 -0.0389 0.150 Uiso 0.294(3) 1 calc R U P A 2
H98F H 0.7125 0.7947 -0.0565 0.150 Uiso 0.294(3) 1 calc R U P A 2
C99B C 0.840(2) 0.894(2) 0.048(2) 0.100(4) Uani 0.294(3) 1 d D . P A 2
H99D H 0.8152 0.9414 0.0265 0.150 Uiso 0.294(3) 1 calc R U P A 2
H99E H 0.8830 0.9123 0.0948 0.150 Uiso 0.294(3) 1 calc R U P A 2
H99F H 0.8713 0.8666 0.0197 0.150 Uiso 0.294(3) 1 calc R U P A 2
C10C C 0.662(2) 0.854(2) 0.020(2) 0.100(4) Uani 0.237(3) 1 d D . P A 3
H10G H 0.6599 0.9065 0.0023 0.150 Uiso 0.237(3) 1 calc R U P A 3
H10H H 0.6320 0.8111 -0.0182 0.150 Uiso 0.237(3) 1 calc R U P A 3
H10I H 0.6308 0.8526 0.0553 0.150 Uiso 0.237(3) 1 calc R U P A 3
C98C C 0.801(3) 0.921(3) 0.1180(19) 0.100(4) Uani 0.237(3) 1 d D . P A 3
H98G H 0.8662 0.9197 0.1441 0.150 Uiso 0.237(3) 1 calc R U P A 3
H98H H 0.7936 0.9713 0.0968 0.150 Uiso 0.237(3) 1 calc R U P A 3
H98I H 0.7644 0.9172 0.1496 0.150 Uiso 0.237(3) 1 calc R U P A 3
C99C C 0.819(4) 0.867(2) 0.003(2) 0.111(18) Uani 0.237(3) 1 d D . P A 3
H99G H 0.8838 0.8584 0.0228 0.166 Uiso 0.237(3) 1 calc R U P A 3
H99H H 0.7923 0.8340 -0.0424 0.166 Uiso 0.237(3) 1 calc R U P A 3
H99I H 0.8144 0.9239 -0.0026 0.166 Uiso 0.237(3) 1 calc R U P A 3
Cl1 Cl 0.2765(3) 0.7244(3) 0.0908(4) 0.268(2) Uani 1 1 d . . . . .
Cl2 Cl 0.4189(7) 0.7979(4) 0.2173(3) 0.406(5) Uani 1 1 d . . . . .
C101 C 0.3183(15) 0.7201(10) 0.1805(9) 0.268(10) Uani 1 1 d . . . . .
H11G H 0.3366 0.6658 0.1899 0.321 Uiso 1 1 calc R U . . .
H11H H 0.2699 0.7305 0.2019 0.321 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 S1 N1 101.0(3) . . ?
N3 S2 N4 101.8(3) . . ?
N6 S3 N5 102.0(3) . . ?
N8 S4 N7 102.0(3) . . ?
N10 S5 N9 100.5(3) . . ?
N12 S6 N11 101.5(3) . . ?
N13 S7 N14 101.9(3) . . ?
N15 S8 N16 101.3(3) . . ?
C1 N1 S1 105.8(4) . . ?
C21 N2 S1 107.0(4) . . ?
C14 N3 S2 105.8(5) . . ?
C15 N4 S2 106.1(5) . . ?
C26 N5 S3 104.8(5) . . ?
C25 N6 S3 106.3(5) . . ?
C40 N7 S4 105.8(5) . . ?
C41 N8 S4 105.2(5) . . ?
C51 N9 S5 106.7(5) . . ?
C71 N10 S5 106.2(5) . . ?
C64 N11 S6 105.0(5) . . ?
C65 N12 S6 106.1(5) . . ?
C75 N13 S7 106.1(5) . . ?
C80 N14 S7 104.9(5) . . ?
C89 N15 S8 104.7(5) . . ?
C90 N16 S8 107.0(5) . . ?
N1 C1 C2 125.3(6) . . ?
N1 C1 C21 114.5(6) . . ?
C2 C1 C21 120.2(6) . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 123.7(7) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C20 C4 C3 121.3(6) . . ?
C20 C4 C5 120.4(6) . . ?
C3 C4 C5 118.3(6) . . ?
C6 C5 C10 117.8(6) . . ?
C6 C5 C4 123.4(6) . . ?
C10 C5 C4 118.7(6) . . ?
C7 C6 C5 124.5(6) . . ?
C7 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C6 C7 C8 116.4(6) . . ?
C6 C7 C43 120.4(6) . . ?
C8 C7 C43 123.2(6) . . ?
C7 C8 C9 123.7(6) . . ?
C7 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C8 C9 C10 118.3(6) . . ?
C8 C9 C11 121.4(6) . . ?
C10 C9 C11 120.2(6) . . ?
C18 C10 C5 119.7(6) . . ?
C18 C10 C9 120.9(6) . . ?
C5 C10 C9 119.4(6) . . ?
C16 C11 C12 121.0(6) . . ?
C16 C11 C9 118.3(6) . . ?
C12 C11 C9 120.6(6) . . ?
C13 C12 C11 124.7(7) . . ?
C13 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
C12 C13 C14 118.4(7) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
N3 C14 C13 127.0(7) . . ?
N3 C14 C15 114.6(7) . . ?
C13 C14 C15 118.4(7) . . ?
N4 C15 C14 111.6(7) . . ?
N4 C15 C16 125.8(7) . . ?
C14 C15 C16 122.6(7) . . ?
C11 C16 C17 123.3(6) . . ?
C11 C16 C15 114.7(6) . . ?
C17 C16 C15 122.1(6) . . ?
C24 C17 C16 124.6(6) . . ?
C24 C17 C18 118.1(6) . . ?
C16 C17 C18 117.3(6) . . ?
C19 C18 C10 121.5(6) . . ?
C19 C18 C17 118.9(6) . . ?
C10 C18 C17 119.6(6) . . ?
C22 C19 C18 118.9(6) . . ?
C22 C19 C20 122.8(6) . . ?
C18 C19 C20 118.2(6) . . ?
C4 C20 C19 121.4(6) . . ?
C4 C20 C21 115.5(6) . . ?
C19 C20 C21 123.2(6) . . ?
N2 C21 C1 111.8(6) . . ?
N2 C21 C20 126.9(6) . . ?
C1 C21 C20 121.2(6) . . ?
C19 C22 C23 122.0(6) . . ?
C19 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 118.3(6) . . ?
C24 C23 C36 121.3(6) . . ?
C22 C23 C36 120.3(6) . . ?
C23 C24 C17 123.2(6) . . ?
C23 C24 H24 118.4 . . ?
C17 C24 H24 118.4 . . ?
N6 C25 C30 127.3(7) . . ?
N6 C25 C26 112.7(6) . . ?
C30 C25 C26 119.8(7) . . ?
N5 C26 C27 125.5(7) . . ?
N5 C26 C25 114.2(7) . . ?
C27 C26 C25 120.2(6) . . ?
C28 C27 C26 118.1(7) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C27 C28 C29 121.8(6) . . ?
C27 C28 H0K 119.1 . . ?
C29 C28 H0K 119.1 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 C31 117.1(6) . . ?
C28 C29 C31 122.4(6) . . ?
C29 C30 C25 119.4(6) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
C32 C31 C36 120.0(6) . . ?
C32 C31 C29 116.9(6) . . ?
C36 C31 C29 123.1(6) . . ?
C33 C32 C31 123.5(6) . . ?
C33 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C32 C33 C34 115.7(6) . . ?
C32 C33 C47 123.4(6) . . ?
C34 C33 C47 120.5(6) . . ?
C33 C34 C35 122.7(6) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C36 C35 C34 121.4(6) . . ?
C36 C35 C37 121.2(6) . . ?
C34 C35 C37 117.3(6) . . ?
C35 C36 C31 116.7(6) . . ?
C35 C36 C23 122.4(6) . . ?
C31 C36 C23 120.8(6) . . ?
C42 C37 C38 120.3(6) . . ?
C42 C37 C35 119.3(6) . . ?
C38 C37 C35 120.2(6) . . ?
C39 C38 C37 121.8(6) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 119.0(7) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
N7 C40 C39 126.7(7) . . ?
N7 C40 C41 113.6(7) . . ?
C39 C40 C41 119.7(6) . . ?
N8 C41 C42 125.7(7) . . ?
N8 C41 C40 113.3(6) . . ?
C42 C41 C40 121.0(6) . . ?
C37 C42 C41 118.2(7) . . ?
C37 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C7 C43 C45 113.0(6) . . ?
C7 C43 C46 111.7(6) . . ?
C45 C43 C46 105.4(6) . . ?
C7 C43 C44 109.9(6) . . ?
C45 C43 C44 108.6(6) . . ?
C46 C43 C44 108.1(6) . . ?
C43 C44 H0OA 109.5 . . ?
C43 C44 H0OB 109.5 . . ?
H0OA C44 H0OB 109.5 . . ?
C43 C44 H0OC 109.5 . . ?
H0OA C44 H0OC 109.5 . . ?
H0OB C44 H0OC 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C47 C49 108.4(8) . . ?
C50 C47 C48 107.1(8) . . ?
C49 C47 C48 108.7(8) . . ?
C50 C47 C33 112.3(7) . . ?
C49 C47 C33 110.0(7) . . ?
C48 C47 C33 110.3(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H0ZA 109.5 . . ?
C47 C50 H0ZB 109.5 . . ?
H0ZA C50 H0ZB 109.5 . . ?
C47 C50 H0ZC 109.5 . . ?
H0ZA C50 H0ZC 109.5 . . ?
H0ZB C50 H0ZC 109.5 . . ?
N9 C51 C52 126.8(7) . . ?
N9 C51 C71 113.6(7) . . ?
C52 C51 C71 119.6(7) . . ?
C53 C52 C51 118.7(7) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C52 C53 C54 123.6(7) . . ?
C52 C53 H53 118.2 . . ?
C54 C53 H53 118.2 . . ?
C70 C54 C53 119.5(7) . . ?
C70 C54 C55 119.4(6) . . ?
C53 C54 C55 121.1(6) . . ?
C56 C55 C60 120.0(7) . . ?
C56 C55 C54 120.2(6) . . ?
C60 C55 C54 119.6(6) . . ?
C57 C56 C55 122.0(6) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C56 C57 C58 117.8(6) . . ?
C56 C57 C93 121.4(7) . . ?
C58 C57 C93 120.7(7) . . ?
C57 C58 C59 122.3(7) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C60 C59 C58 119.9(6) . . ?
C60 C59 C61 119.5(6) . . ?
C58 C59 C61 120.4(7) . . ?
C59 C60 C68 121.9(6) . . ?
C59 C60 C55 117.9(6) . . ?
C68 C60 C55 120.2(6) . . ?
C66 C61 C62 121.0(6) . . ?
C66 C61 C59 118.9(7) . . ?
C62 C61 C59 120.0(6) . . ?
C63 C62 C61 123.4(7) . . ?
C63 C62 H62 118.3 . . ?
C61 C62 H62 118.3 . . ?
C62 C63 C64 118.0(8) . . ?
C62 C63 H0AA 121.0 . . ?
C64 C63 H0AA 121.0 . . ?
N11 C64 C63 124.2(8) . . ?
N11 C64 C65 115.1(8) . . ?
C63 C64 C65 120.7(8) . . ?
N12 C65 C64 112.2(7) . . ?
N12 C65 C66 126.9(7) . . ?
C64 C65 C66 120.9(7) . . ?
C61 C66 C65 115.4(7) . . ?
C61 C66 C67 121.3(6) . . ?
C65 C66 C67 123.2(7) . . ?
C74 C67 C68 118.5(6) . . ?
C74 C67 C66 123.0(6) . . ?
C68 C67 C66 118.5(6) . . ?
C60 C68 C67 119.7(7) . . ?
C60 C68 C69 121.2(6) . . ?
C67 C68 C69 119.0(6) . . ?
C72 C69 C68 120.1(6) . . ?
C72 C69 C70 121.1(7) . . ?
C68 C69 C70 118.5(6) . . ?
C54 C70 C71 115.8(6) . . ?
C54 C70 C69 120.5(6) . . ?
C71 C70 C69 123.7(6) . . ?
N10 C71 C51 113.0(7) . . ?
N10 C71 C70 125.1(6) . . ?
C51 C71 C70 121.9(7) . . ?
C69 C72 C73 120.0(7) . . ?
C69 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.4(6) . . ?
C74 C73 C81 121.2(6) . . ?
C72 C73 C81 118.3(6) . . ?
C73 C74 C67 121.5(6) . . ?
C73 C74 H74 119.3 . . ?
C67 C74 H74 119.3 . . ?
N13 C75 C76 127.3(8) . . ?
N13 C75 C80 113.0(7) . . ?
C76 C75 C80 119.7(7) . . ?
C77 C76 C75 119.2(7) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C78 122.0(7) . . ?
C76 C77 H77 119.0 . . ?
C78 C77 H77 119.0 . . ?
C79 C78 C77 120.0(7) . . ?
C79 C78 C82 119.4(7) . . ?
C77 C78 C82 120.5(7) . . ?
C78 C79 C80 120.1(7) . . ?
C78 C79 H0G 120.0 . . ?
C80 C79 H0G 120.0 . . ?
N14 C80 C79 126.7(8) . . ?
N14 C80 C75 114.2(7) . . ?
C79 C80 C75 119.1(7) . . ?
C82 C81 C86 118.6(6) . . ?
C82 C81 C73 121.0(6) . . ?
C86 C81 C73 120.3(6) . . ?
C83 C82 C81 121.0(6) . . ?
C83 C82 C78 116.7(6) . . ?
C81 C82 C78 122.3(6) . . ?
C82 C83 C84 120.9(7) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
C85 C84 C83 118.0(6) . . ?
C85 C84 C97 120.5(7) . . ?
C83 C84 C97 121.5(7) . . ?
C84 C85 C86 123.8(7) . . ?
C84 C85 H85 118.1 . . ?
C86 C85 H85 118.1 . . ?
C85 C86 C81 117.5(7) . . ?
C85 C86 C92 118.4(6) . . ?
C81 C86 C92 123.9(6) . . ?
C88 C87 C92 123.3(6) . . ?
C88 C87 H87 118.4 . . ?
C92 C87 H87 118.4 . . ?
C87 C88 C89 117.3(7) . . ?
C87 C88 H0F 121.4 . . ?
C89 C88 H0F 121.4 . . ?
N15 C89 C88 124.9(7) . . ?
N15 C89 C90 115.8(7) . . ?
C88 C89 C90 119.2(7) . . ?
N16 C90 C91 126.0(6) . . ?
N16 C90 C89 111.1(7) . . ?
C91 C90 C89 122.9(7) . . ?
C92 C91 C90 118.3(6) . . ?
C92 C91 H91 120.8 . . ?
C90 C91 H91 120.8 . . ?
C91 C92 C87 119.0(6) . . ?
C91 C92 C86 119.7(6) . . ?
C87 C92 C86 120.9(6) . . ?
C95 C93 C96 107.4(9) . . ?
C95 C93 C57 108.3(7) . . ?
C96 C93 C57 112.8(7) . . ?
C95 C93 C94 111.1(10) . . ?
C96 C93 C94 104.3(8) . . ?
C57 C93 C94 112.7(7) . . ?
C93 C94 H0LA 109.5 . . ?
C93 C94 H0LB 109.5 . . ?
H0LA C94 H0LB 109.5 . . ?
C93 C94 H0LC 109.5 . . ?
H0LA C94 H0LC 109.5 . . ?
H0LB C94 H0LC 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C99B C97 C84 113.5(16) . . ?
C10C C97 C84 124.5(16) . . ?
C84 C97 C98A 105.3(9) . . ?
C84 C97 C99A 107.0(10) . . ?
C98A C97 C99A 110.7(9) . . ?
C84 C97 C10A 114.7(10) . . ?
C98A C97 C10A 109.2(11) . . ?
C99A C97 C10A 109.8(10) . . ?
C10C C97 C99C 107.5(19) . . ?
C84 C97 C99C 113.2(17) . . ?
C99B C97 C98B 108.9(15) . . ?
C84 C97 C98B 113.5(13) . . ?
C99B C97 C10B 108.5(15) . . ?
C84 C97 C10B 111.7(12) . . ?
C98B C97 C10B 99.7(14) . . ?
C10C C97 C98C 100.3(16) . . ?
C84 C97 C98C 107.6(14) . . ?
C99C C97 C98C 100.2(15) . . ?
C97 C10A H10A 109.5 . . ?
C97 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C97 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C97 C99A H99A 109.5 . . ?
C97 C99A H99B 109.5 . . ?
H99A C99A H99B 109.5 . . ?
C97 C99A H99C 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
C97 C98A H98A 109.5 . . ?
C97 C98A H98B 109.5 . . ?
H98A C98A H98B 109.5 . . ?
C97 C98A H98C 109.5 . . ?
H98A C98A H98C 109.5 . . ?
H98B C98A H98C 109.5 . . ?
C97 C10B H10D 109.5 . . ?
C97 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C97 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C97 C98B H98D 109.5 . . ?
C97 C98B H98E 109.5 . . ?
H98D C98B H98E 109.5 . . ?
C97 C98B H98F 109.5 . . ?
H98D C98B H98F 109.5 . . ?
H98E C98B H98F 109.5 . . ?
C97 C99B H99D 109.5 . . ?
C97 C99B H99E 109.5 . . ?
H99D C99B H99E 109.5 . . ?
C97 C99B H99F 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
C97 C10C H10G 109.5 . . ?
C97 C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C97 C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C97 C98C H98G 109.5 . . ?
C97 C98C H98H 109.5 . . ?
H98G C98C H98H 109.5 . . ?
C97 C98C H98I 109.5 . . ?
H98G C98C H98I 109.5 . . ?
H98H C98C H98I 109.5 . . ?
C97 C99C H99G 109.5 . . ?
C97 C99C H99H 109.5 . . ?
H99G C99C H99H 109.5 . . ?
C97 C99C H99I 109.5 . . ?
H99G C99C H99I 109.5 . . ?
H99H C99C H99I 109.5 . . ?
Cl1 C101 Cl2 107.8(10) . . ?
Cl1 C101 H11G 110.1 . . ?
Cl2 C101 H11G 110.1 . . ?
Cl1 C101 H11H 110.1 . . ?
Cl2 C101 H11H 110.1 . . ?
H11G C101 H11H 108.5 . . ?
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 N2 1.617(5) . ?
S1 N1 1.621(5) . ?
S2 N3 1.589(6) . ?
S2 N4 1.623(6) . ?
S3 N6 1.593(6) . ?
S3 N5 1.633(6) . ?
S4 N8 1.616(6) . ?
S4 N7 1.619(6) . ?
S5 N10 1.623(5) . ?
S5 N9 1.633(6) . ?
S6 N12 1.615(5) . ?
S6 N11 1.616(6) . ?
S7 N13 1.605(7) . ?
S7 N14 1.623(7) . ?
S8 N15 1.613(6) . ?
S8 N16 1.620(6) . ?
N1 C1 1.340(7) . ?
N2 C21 1.350(7) . ?
N3 C14 1.340(8) . ?
N4 C15 1.350(8) . ?
N5 C26 1.341(7) . ?
N6 C25 1.354(7) . ?
N7 C40 1.342(7) . ?
N8 C41 1.365(7) . ?
N9 C51 1.329(8) . ?
N10 C71 1.356(7) . ?
N11 C64 1.348(8) . ?
N12 C65 1.362(8) . ?
N13 C75 1.342(8) . ?
N14 C80 1.341(8) . ?
N15 C89 1.361(8) . ?
N16 C90 1.364(8) . ?
C1 C2 1.404(8) . ?
C1 C21 1.443(8) . ?
C2 C3 1.343(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.444(8) . ?
C3 H3 0.9300 . ?
C4 C20 1.383(8) . ?
C4 C5 1.446(8) . ?
C5 C6 1.401(8) . ?
C5 C10 1.428(8) . ?
C6 C7 1.379(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(8) . ?
C7 C43 1.497(8) . ?
C8 C9 1.398(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.428(8) . ?
C9 C11 1.459(8) . ?
C10 C18 1.420(8) . ?
C11 C16 1.384(8) . ?
C11 C12 1.427(8) . ?
C12 C13 1.320(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.412(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.438(9) . ?
C15 C16 1.454(9) . ?
C16 C17 1.454(8) . ?
C17 C24 1.371(7) . ?
C17 C18 1.463(8) . ?
C18 C19 1.410(8) . ?
C19 C22 1.380(8) . ?
C19 C20 1.439(7) . ?
C20 C21 1.463(8) . ?
C22 C23 1.414(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(7) . ?
C23 C36 1.513(8) . ?
C24 H24 0.9300 . ?
C25 C30 1.391(8) . ?
C25 C26 1.434(9) . ?
C26 C27 1.410(8) . ?
C27 C28 1.364(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.421(8) . ?
C28 H0K 0.9300 . ?
C29 C30 1.369(8) . ?
C29 C31 1.511(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(8) . ?
C31 C36 1.417(8) . ?
C32 C33 1.375(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(8) . ?
C33 C47 1.522(9) . ?
C34 C35 1.394(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.387(8) . ?
C35 C37 1.498(8) . ?
C37 C42 1.375(8) . ?
C37 C38 1.432(8) . ?
C38 C39 1.349(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.436(9) . ?
C41 C42 1.386(8) . ?
C42 H42 0.9300 . ?
C43 C45 1.507(8) . ?
C43 C46 1.528(8) . ?
C43 C44 1.536(9) . ?
C44 H0OA 0.9600 . ?
C44 H0OB 0.9600 . ?
C44 H0OC 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C50 1.488(9) . ?
C47 C49 1.508(10) . ?
C47 C48 1.521(10) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H0ZA 0.9600 . ?
C50 H0ZB 0.9600 . ?
C50 H0ZC 0.9600 . ?
C51 C52 1.384(9) . ?
C51 C71 1.442(8) . ?
C52 C53 1.372(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.442(8) . ?
C53 H53 0.9300 . ?
C54 C70 1.404(8) . ?
C54 C55 1.452(8) . ?
C55 C56 1.413(8) . ?
C55 C60 1.422(8) . ?
C56 C57 1.377(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.388(8) . ?
C57 C93 1.504(9) . ?
C58 C59 1.415(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.398(8) . ?
C59 C61 1.462(8) . ?
C60 C68 1.413(8) . ?
C61 C66 1.388(8) . ?
C61 C62 1.425(8) . ?
C62 C63 1.339(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.404(9) . ?
C63 H0AA 0.9300 . ?
C64 C65 1.416(10) . ?
C65 C66 1.459(9) . ?
C66 C67 1.466(8) . ?
C67 C74 1.388(8) . ?
C67 C68 1.416(8) . ?
C68 C69 1.418(8) . ?
C69 C72 1.374(8) . ?
C69 C70 1.459(8) . ?
C70 C71 1.458(9) . ?
C72 C73 1.389(8) . ?
C72 H72 0.9300 . ?
C73 C74 1.370(8) . ?
C73 C81 1.508(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.416(9) . ?
C75 C80 1.433(9) . ?
C76 C77 1.347(9) . ?
C76 H76 0.9300 . ?
C77 C78 1.425(9) . ?
C77 H77 0.9300 . ?
C78 C79 1.364(8) . ?
C78 C82 1.519(9) . ?
C79 C80 1.409(9) . ?
C79 H0G 0.9300 . ?
C81 C82 1.404(8) . ?
C81 C86 1.405(8) . ?
C82 C83 1.368(8) . ?
C83 C84 1.383(8) . ?
C83 H83 0.9300 . ?
C84 C85 1.357(8) . ?
C84 C97 1.525(9) . ?
C85 C86 1.396(8) . ?
C85 H85 0.9300 . ?
C86 C92 1.502(8) . ?
C87 C88 1.368(9) . ?
C87 C92 1.434(8) . ?
C87 H87 0.9300 . ?
C88 C89 1.388(9) . ?
C88 H0F 0.9300 . ?
C89 C90 1.415(9) . ?
C90 C91 1.380(8) . ?
C91 C92 1.355(8) . ?
C91 H91 0.9300 . ?
C93 C95 1.476(11) . ?
C93 C96 1.502(9) . ?
C93 C94 1.525(11) . ?
C94 H0LA 0.9600 . ?
C94 H0LB 0.9600 . ?
C94 H0LC 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C99B 1.41(3) . ?
C97 C10C 1.52(3) . ?
C97 C98A 1.535(19) . ?
C97 C99A 1.536(19) . ?
C97 C10A 1.54(2) . ?
C97 C99C 1.55(3) . ?
C97 C98B 1.61(3) . ?
C97 C10B 1.62(3) . ?
C97 C98C 1.69(4) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C99A H99A 0.9600 . ?
C99A H99B 0.9600 . ?
C99A H99C 0.9600 . ?
C98A H98A 0.9600 . ?
C98A H98B 0.9600 . ?
C98A H98C 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C98B H98D 0.9600 . ?
C98B H98E 0.9600 . ?
C98B H98F 0.9600 . ?
C99B H99D 0.9600 . ?
C99B H99E 0.9600 . ?
C99B H99F 0.9600 . ?
C10C H10G 0.9600 . ?
C10C H10H 0.9600 . ?
C10C H10I 0.9600 . ?
C98C H98G 0.9600 . ?
C98C H98H 0.9600 . ?
C98C H98I 0.9600 . ?
C99C H99G 0.9600 . ?
C99C H99H 0.9600 . ?
C99C H99I 0.9600 . ?
Cl1 C101 1.711(14) . ?
Cl2 C101 1.811(19) . ?
C101 H11G 0.9700 . ?
C101 H11H 0.9700 . ?
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
N2 S1 N1 C1 -0.2(5) . . . . ?
N1 S1 N2 C21 -0.8(5) . . . . ?
N4 S2 N3 C14 -0.1(6) . . . . ?
N3 S2 N4 C15 -0.7(6) . . . . ?
N6 S3 N5 C26 -1.1(5) . . . . ?
N5 S3 N6 C25 0.3(5) . . . . ?
N8 S4 N7 C40 -1.1(6) . . . . ?
N7 S4 N8 C41 0.8(5) . . . . ?
N10 S5 N9 C51 0.2(5) . . . . ?
N9 S5 N10 C71 0.3(5) . . . . ?
N12 S6 N11 C64 -1.9(6) . . . . ?
N11 S6 N12 C65 2.0(6) . . . . ?
N14 S7 N13 C75 -0.1(6) . . . . ?
N13 S7 N14 C80 -0.6(5) . . . . ?
N16 S8 N15 C89 0.9(6) . . . . ?
N15 S8 N16 C90 0.1(6) . . . . ?
S1 N1 C1 C2 -178.3(5) . . . . ?
S1 N1 C1 C21 1.1(6) . . . . ?
N1 C1 C2 C3 179.7(6) . . . . ?
C21 C1 C2 C3 0.4(9) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C2 C3 C4 C20 -0.8(10) . . . . ?
C2 C3 C4 C5 -179.8(6) . . . . ?
C20 C4 C5 C6 178.3(6) . . . . ?
C3 C4 C5 C6 -2.6(9) . . . . ?
C20 C4 C5 C10 -0.7(9) . . . . ?
C3 C4 C5 C10 178.3(5) . . . . ?
C10 C5 C6 C7 -0.9(9) . . . . ?
C4 C5 C6 C7 -179.9(6) . . . . ?
C5 C6 C7 C8 -0.3(9) . . . . ?
C5 C6 C7 C43 179.4(6) . . . . ?
C6 C7 C8 C9 1.4(9) . . . . ?
C43 C7 C8 C9 -178.3(6) . . . . ?
C7 C8 C9 C10 -1.2(9) . . . . ?
C7 C8 C9 C11 176.9(6) . . . . ?
C6 C5 C10 C18 -180.0(5) . . . . ?
C4 C5 C10 C18 -0.9(8) . . . . ?
C6 C5 C10 C9 0.9(8) . . . . ?
C4 C5 C10 C9 -179.9(5) . . . . ?
C8 C9 C10 C18 -179.0(5) . . . . ?
C11 C9 C10 C18 2.8(8) . . . . ?
C8 C9 C10 C5 0.0(8) . . . . ?
C11 C9 C10 C5 -178.1(5) . . . . ?
C8 C9 C11 C16 -179.5(6) . . . . ?
C10 C9 C11 C16 -1.4(8) . . . . ?
C8 C9 C11 C12 0.4(9) . . . . ?
C10 C9 C11 C12 178.5(5) . . . . ?
C16 C11 C12 C13 -2.6(10) . . . . ?
C9 C11 C12 C13 177.5(6) . . . . ?
C11 C12 C13 C14 6.2(10) . . . . ?
S2 N3 C14 C13 -179.3(6) . . . . ?
S2 N3 C14 C15 0.9(8) . . . . ?
C12 C13 C14 N3 175.4(7) . . . . ?
C12 C13 C14 C15 -4.8(10) . . . . ?
S2 N4 C15 C14 1.3(8) . . . . ?
S2 N4 C15 C16 179.6(6) . . . . ?
N3 C14 C15 N4 -1.5(9) . . . . ?
C13 C14 C15 N4 178.7(7) . . . . ?
N3 C14 C15 C16 -179.9(6) . . . . ?
C13 C14 C15 C16 0.3(10) . . . . ?
C12 C11 C16 C17 176.3(6) . . . . ?
C9 C11 C16 C17 -3.7(9) . . . . ?
C12 C11 C16 C15 -2.1(9) . . . . ?
C9 C11 C16 C15 177.8(5) . . . . ?
N4 C15 C16 C11 -175.1(7) . . . . ?
C14 C15 C16 C11 3.1(9) . . . . ?
N4 C15 C16 C17 6.5(11) . . . . ?
C14 C15 C16 C17 -175.4(6) . . . . ?
C11 C16 C17 C24 -171.4(6) . . . . ?
C15 C16 C17 C24 7.0(9) . . . . ?
C11 C16 C17 C18 7.2(8) . . . . ?
C15 C16 C17 C18 -174.5(6) . . . . ?
C5 C10 C18 C19 2.1(8) . . . . ?
C9 C10 C18 C19 -178.8(5) . . . . ?
C5 C10 C18 C17 -178.3(5) . . . . ?
C9 C10 C18 C17 0.8(8) . . . . ?
C24 C17 C18 C19 -7.3(8) . . . . ?
C16 C17 C18 C19 174.1(5) . . . . ?
C24 C17 C18 C10 173.1(5) . . . . ?
C16 C17 C18 C10 -5.6(8) . . . . ?
C10 C18 C19 C22 -178.0(5) . . . . ?
C17 C18 C19 C22 2.4(8) . . . . ?
C10 C18 C19 C20 -1.8(8) . . . . ?
C17 C18 C19 C20 178.6(5) . . . . ?
C3 C4 C20 C19 -177.9(5) . . . . ?
C5 C4 C20 C19 1.1(9) . . . . ?
C3 C4 C20 C21 1.9(8) . . . . ?
C5 C4 C20 C21 -179.0(5) . . . . ?
C22 C19 C20 C4 176.2(6) . . . . ?
C18 C19 C20 C4 0.1(8) . . . . ?
C22 C19 C20 C21 -3.6(9) . . . . ?
C18 C19 C20 C21 -179.7(5) . . . . ?
S1 N2 C21 C1 1.5(6) . . . . ?
S1 N2 C21 C20 178.0(5) . . . . ?
N1 C1 C21 N2 -1.8(8) . . . . ?
C2 C1 C21 N2 177.6(5) . . . . ?
N1 C1 C21 C20 -178.5(5) . . . . ?
C2 C1 C21 C20 0.9(9) . . . . ?
C4 C20 C21 N2 -178.2(6) . . . . ?
C19 C20 C21 N2 1.7(9) . . . . ?
C4 C20 C21 C1 -2.0(8) . . . . ?
C19 C20 C21 C1 177.8(5) . . . . ?
C18 C19 C22 C23 4.8(8) . . . . ?
C20 C19 C22 C23 -171.3(5) . . . . ?
C19 C22 C23 C24 -7.0(9) . . . . ?
C19 C22 C23 C36 169.2(5) . . . . ?
C22 C23 C24 C17 1.7(9) . . . . ?
C36 C23 C24 C17 -174.4(5) . . . . ?
C16 C17 C24 C23 -176.2(6) . . . . ?
C18 C17 C24 C23 5.2(9) . . . . ?
S3 N6 C25 C30 -175.3(6) . . . . ?
S3 N6 C25 C26 0.5(7) . . . . ?
S3 N5 C26 C27 179.4(6) . . . . ?
S3 N5 C26 C25 1.5(7) . . . . ?
N6 C25 C26 N5 -1.4(8) . . . . ?
C30 C25 C26 N5 174.8(6) . . . . ?
N6 C25 C26 C27 -179.4(6) . . . . ?
C30 C25 C26 C27 -3.2(10) . . . . ?
N5 C26 C27 C28 -176.7(6) . . . . ?
C25 C26 C27 C28 1.0(10) . . . . ?
C26 C27 C28 C29 3.1(10) . . . . ?
C27 C28 C29 C30 -5.1(10) . . . . ?
C27 C28 C29 C31 175.2(6) . . . . ?
C28 C29 C30 C25 2.7(9) . . . . ?
C31 C29 C30 C25 -177.5(6) . . . . ?
N6 C25 C30 C29 176.9(6) . . . . ?
C26 C25 C30 C29 1.3(9) . . . . ?
C30 C29 C31 C32 -47.7(8) . . . . ?
C28 C29 C31 C32 132.1(6) . . . . ?
C30 C29 C31 C36 130.1(6) . . . . ?
C28 C29 C31 C36 -50.1(9) . . . . ?
C36 C31 C32 C33 1.0(10) . . . . ?
C29 C31 C32 C33 178.9(6) . . . . ?
C31 C32 C33 C34 -1.4(10) . . . . ?
C31 C32 C33 C47 -175.0(6) . . . . ?
C32 C33 C34 C35 1.0(9) . . . . ?
C47 C33 C34 C35 174.9(6) . . . . ?
C33 C34 C35 C36 -0.3(10) . . . . ?
C33 C34 C35 C37 -177.3(6) . . . . ?
C34 C35 C36 C31 -0.1(9) . . . . ?
C37 C35 C36 C31 176.7(5) . . . . ?
C34 C35 C36 C23 177.1(5) . . . . ?
C37 C35 C36 C23 -6.1(9) . . . . ?
C32 C31 C36 C35 -0.2(9) . . . . ?
C29 C31 C36 C35 -177.9(5) . . . . ?
C32 C31 C36 C23 -177.5(5) . . . . ?
C29 C31 C36 C23 4.9(9) . . . . ?
C24 C23 C36 C35 -46.7(9) . . . . ?
C22 C23 C36 C35 137.2(6) . . . . ?
C24 C23 C36 C31 130.4(6) . . . . ?
C22 C23 C36 C31 -45.7(8) . . . . ?
C36 C35 C37 C42 129.5(7) . . . . ?
C34 C35 C37 C42 -53.5(8) . . . . ?
C36 C35 C37 C38 -55.4(9) . . . . ?
C34 C35 C37 C38 121.6(7) . . . . ?
C42 C37 C38 C39 -2.8(10) . . . . ?
C35 C37 C38 C39 -177.9(6) . . . . ?
C37 C38 C39 C40 2.2(10) . . . . ?
S4 N7 C40 C39 179.8(6) . . . . ?
S4 N7 C40 C41 1.0(7) . . . . ?
C38 C39 C40 N7 -179.2(7) . . . . ?
C38 C39 C40 C41 -0.5(10) . . . . ?
S4 N8 C41 C42 -178.9(6) . . . . ?
S4 N8 C41 C40 -0.3(7) . . . . ?
N7 C40 C41 N8 -0.5(9) . . . . ?
C39 C40 C41 N8 -179.3(6) . . . . ?
N7 C40 C41 C42 178.2(6) . . . . ?
C39 C40 C41 C42 -0.7(10) . . . . ?
C38 C37 C42 C41 1.6(10) . . . . ?
C35 C37 C42 C41 176.6(6) . . . . ?
N8 C41 C42 C37 178.6(7) . . . . ?
C40 C41 C42 C37 0.1(10) . . . . ?
C6 C7 C43 C45 173.9(7) . . . . ?
C8 C7 C43 C45 -6.4(10) . . . . ?
C6 C7 C43 C46 55.2(8) . . . . ?
C8 C7 C43 C46 -125.1(7) . . . . ?
C6 C7 C43 C44 -64.7(8) . . . . ?
C8 C7 C43 C44 115.0(7) . . . . ?
C32 C33 C47 C50 -148.4(8) . . . . ?
C34 C33 C47 C50 38.3(10) . . . . ?
C32 C33 C47 C49 90.8(8) . . . . ?
C34 C33 C47 C49 -82.5(8) . . . . ?
C32 C33 C47 C48 -29.1(10) . . . . ?
C34 C33 C47 C48 157.6(7) . . . . ?
S5 N9 C51 C52 178.5(6) . . . . ?
S5 N9 C51 C71 -0.6(7) . . . . ?
N9 C51 C52 C53 -172.9(6) . . . . ?
C71 C51 C52 C53 6.1(9) . . . . ?
C51 C52 C53 C54 -3.4(10) . . . . ?
C52 C53 C54 C70 -5.0(9) . . . . ?
C52 C53 C54 C55 174.8(6) . . . . ?
C70 C54 C55 C56 168.2(6) . . . . ?
C53 C54 C55 C56 -11.6(9) . . . . ?
C70 C54 C55 C60 -6.6(9) . . . . ?
C53 C54 C55 C60 173.6(5) . . . . ?
C60 C55 C56 C57 -2.2(10) . . . . ?
C54 C55 C56 C57 -177.0(6) . . . . ?
C55 C56 C57 C58 -0.2(10) . . . . ?
C55 C56 C57 C93 176.5(6) . . . . ?
C56 C57 C58 C59 0.1(10) . . . . ?
C93 C57 C58 C59 -176.6(6) . . . . ?
C57 C58 C59 C60 2.4(10) . . . . ?
C57 C58 C59 C61 177.7(6) . . . . ?
C58 C59 C60 C68 175.1(6) . . . . ?
C61 C59 C60 C68 -0.2(9) . . . . ?
C58 C59 C60 C55 -4.7(9) . . . . ?
C61 C59 C60 C55 -180.0(5) . . . . ?
C56 C55 C60 C59 4.5(9) . . . . ?
C54 C55 C60 C59 179.4(6) . . . . ?
C56 C55 C60 C68 -175.2(6) . . . . ?
C54 C55 C60 C68 -0.4(9) . . . . ?
C60 C59 C61 C66 -0.4(9) . . . . ?
C58 C59 C61 C66 -175.7(6) . . . . ?
C60 C59 C61 C62 -177.4(6) . . . . ?
C58 C59 C61 C62 7.3(9) . . . . ?
C66 C61 C62 C63 4.9(11) . . . . ?
C59 C61 C62 C63 -178.1(7) . . . . ?
C61 C62 C63 C64 1.5(12) . . . . ?
S6 N11 C64 C63 -177.6(7) . . . . ?
S6 N11 C64 C65 1.3(8) . . . . ?
C62 C63 C64 N11 174.9(7) . . . . ?
C62 C63 C64 C65 -3.9(12) . . . . ?
S6 N12 C65 C64 -1.4(8) . . . . ?
S6 N12 C65 C66 177.3(6) . . . . ?
N11 C64 C65 N12 0.1(10) . . . . ?
C63 C64 C65 N12 179.0(7) . . . . ?
N11 C64 C65 C66 -178.7(6) . . . . ?
C63 C64 C65 C66 0.2(11) . . . . ?
C62 C61 C66 C65 -8.1(9) . . . . ?
C59 C61 C66 C65 174.9(6) . . . . ?
C62 C61 C66 C67 175.2(6) . . . . ?
C59 C61 C66 C67 -1.8(9) . . . . ?
N12 C65 C66 C61 -172.9(7) . . . . ?
C64 C65 C66 C61 5.8(10) . . . . ?
N12 C65 C66 C67 3.7(11) . . . . ?
C64 C65 C66 C67 -177.7(7) . . . . ?
C61 C66 C67 C74 -174.1(6) . . . . ?
C65 C66 C67 C74 9.5(10) . . . . ?
C61 C66 C67 C68 4.5(9) . . . . ?
C65 C66 C67 C68 -171.8(6) . . . . ?
C59 C60 C68 C67 3.0(9) . . . . ?
C55 C60 C68 C67 -177.2(6) . . . . ?
C59 C60 C68 C69 -175.4(6) . . . . ?
C55 C60 C68 C69 4.4(9) . . . . ?
C74 C67 C68 C60 173.7(6) . . . . ?
C66 C67 C68 C60 -5.0(9) . . . . ?
C74 C67 C68 C69 -7.9(9) . . . . ?
C66 C67 C68 C69 173.4(6) . . . . ?
C60 C68 C69 C72 -174.9(6) . . . . ?
C67 C68 C69 C72 6.7(9) . . . . ?
C60 C68 C69 C70 -1.4(9) . . . . ?
C67 C68 C69 C70 -179.8(5) . . . . ?
C53 C54 C70 C71 9.8(8) . . . . ?
C55 C54 C70 C71 -170.0(5) . . . . ?
C53 C54 C70 C69 -170.6(5) . . . . ?
C55 C54 C70 C69 9.7(9) . . . . ?
C72 C69 C70 C54 167.7(6) . . . . ?
C68 C69 C70 C54 -5.8(9) . . . . ?
C72 C69 C70 C71 -12.7(9) . . . . ?
C68 C69 C70 C71 173.8(6) . . . . ?
S5 N10 C71 C51 -0.6(6) . . . . ?
S5 N10 C71 C70 -178.0(5) . . . . ?
N9 C51 C71 N10 0.8(8) . . . . ?
C52 C51 C71 N10 -178.3(6) . . . . ?
N9 C51 C71 C70 178.3(6) . . . . ?
C52 C51 C71 C70 -0.8(9) . . . . ?
C54 C70 C71 N10 170.0(6) . . . . ?
C69 C70 C71 N10 -9.7(9) . . . . ?
C54 C70 C71 C51 -7.2(8) . . . . ?
C69 C70 C71 C51 173.2(6) . . . . ?
C68 C69 C72 C73 -0.1(9) . . . . ?
C70 C69 C72 C73 -173.4(6) . . . . ?
C69 C72 C73 C74 -5.4(9) . . . . ?
C69 C72 C73 C81 171.7(6) . . . . ?
C72 C73 C74 C67 4.1(10) . . . . ?
C81 C73 C74 C67 -172.9(6) . . . . ?
C68 C67 C74 C73 2.6(9) . . . . ?
C66 C67 C74 C73 -178.7(6) . . . . ?
S7 N13 C75 C76 -179.4(6) . . . . ?
S7 N13 C75 C80 0.9(7) . . . . ?
N13 C75 C76 C77 -179.1(7) . . . . ?
C80 C75 C76 C77 0.6(10) . . . . ?
C75 C76 C77 C78 -0.5(11) . . . . ?
C76 C77 C78 C79 0.1(10) . . . . ?
C76 C77 C78 C82 177.2(6) . . . . ?
C77 C78 C79 C80 0.2(10) . . . . ?
C82 C78 C79 C80 -176.9(6) . . . . ?
S7 N14 C80 C79 -179.8(6) . . . . ?
S7 N14 C80 C75 1.2(7) . . . . ?
C78 C79 C80 N14 -179.0(7) . . . . ?
C78 C79 C80 C75 -0.1(10) . . . . ?
N13 C75 C80 N14 -1.4(9) . . . . ?
C76 C75 C80 N14 178.8(6) . . . . ?
N13 C75 C80 C79 179.4(6) . . . . ?
C76 C75 C80 C79 -0.3(10) . . . . ?
C74 C73 C81 C82 -125.3(7) . . . . ?
C72 C73 C81 C82 57.7(8) . . . . ?
C74 C73 C81 C86 58.1(9) . . . . ?
C72 C73 C81 C86 -118.9(7) . . . . ?
C86 C81 C82 C83 -1.8(10) . . . . ?
C73 C81 C82 C83 -178.4(6) . . . . ?
C86 C81 C82 C78 176.2(6) . . . . ?
C73 C81 C82 C78 -0.4(10) . . . . ?
C79 C78 C82 C83 50.3(9) . . . . ?
C77 C78 C82 C83 -126.8(7) . . . . ?
C79 C78 C82 C81 -127.8(7) . . . . ?
C77 C78 C82 C81 55.1(9) . . . . ?
C81 C82 C83 C84 -0.8(10) . . . . ?
C78 C82 C83 C84 -178.9(6) . . . . ?
C82 C83 C84 C85 3.0(10) . . . . ?
C82 C83 C84 C97 -179.4(7) . . . . ?
C83 C84 C85 C86 -2.9(11) . . . . ?
C97 C84 C85 C86 179.6(7) . . . . ?
C84 C85 C86 C81 0.4(10) . . . . ?
C84 C85 C86 C92 176.0(6) . . . . ?
C82 C81 C86 C85 1.9(9) . . . . ?
C73 C81 C86 C85 178.6(6) . . . . ?
C82 C81 C86 C92 -173.4(6) . . . . ?
C73 C81 C86 C92 3.2(9) . . . . ?
C92 C87 C88 C89 -0.3(12) . . . . ?
S8 N15 C89 C88 179.2(7) . . . . ?
S8 N15 C89 C90 -1.8(8) . . . . ?
C87 C88 C89 N15 177.9(7) . . . . ?
C87 C88 C89 C90 -1.1(11) . . . . ?
S8 N16 C90 C91 179.3(6) . . . . ?
S8 N16 C90 C89 -1.1(8) . . . . ?
N15 C89 C90 N16 2.0(9) . . . . ?
C88 C89 C90 N16 -178.9(7) . . . . ?
N15 C89 C90 C91 -178.4(7) . . . . ?
C88 C89 C90 C91 0.7(11) . . . . ?
N16 C90 C91 C92 -179.3(7) . . . . ?
C89 C90 C91 C92 1.1(11) . . . . ?
C90 C91 C92 C87 -2.4(10) . . . . ?
C90 C91 C92 C86 -174.9(6) . . . . ?
C88 C87 C92 C91 2.1(11) . . . . ?
C88 C87 C92 C86 174.5(7) . . . . ?
C85 C86 C92 C91 42.3(9) . . . . ?
C81 C86 C92 C91 -142.4(7) . . . . ?
C85 C86 C92 C87 -130.1(7) . . . . ?
C81 C86 C92 C87 45.2(9) . . . . ?
C56 C57 C93 C95 -78.8(11) . . . . ?
C58 C57 C93 C95 97.7(10) . . . . ?
C56 C57 C93 C96 39.9(11) . . . . ?
C58 C57 C93 C96 -143.5(8) . . . . ?
C56 C57 C93 C94 157.8(9) . . . . ?
C58 C57 C93 C94 -25.7(11) . . . . ?
C85 C84 C97 C99B -139.5(19) . . . . ?
C83 C84 C97 C99B 43(2) . . . . ?
C85 C84 C97 C10C 33(3) . . . . ?
C83 C84 C97 C10C -144(2) . . . . ?
C85 C84 C97 C98A 60.6(12) . . . . ?
C83 C84 C97 C98A -116.8(10) . . . . ?
C85 C84 C97 C99A -57.2(13) . . . . ?
C83 C84 C97 C99A 125.3(11) . . . . ?
C85 C84 C97 C10A -179.2(11) . . . . ?
C83 C84 C97 C10A 3.3(14) . . . . ?
C85 C84 C97 C99C -100(2) . . . . ?
C83 C84 C97 C99C 82(2) . . . . ?
C85 C84 C97 C98B -14.4(19) . . . . ?
C83 C84 C97 C98B 168.1(17) . . . . ?
C85 C84 C97 C10B 97.3(16) . . . . ?
C83 C84 C97 C10B -80.1(16) . . . . ?
C85 C84 C97 C98C 149.9(18) . . . . ?
C83 C84 C97 C98C -27.5(18) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 1.000 506 142 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352729
