#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:58:15 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294494 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572220.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_1572220
loop_
_publ_author_name
'Cutillas-Font, Guillermo'
'Pastor, Aurelia'
'Alajarin, Mateo'
'Martinez-Cuezva, Alberto'
'Marin-Luna, Marta'
'Batanero, Belen'
'Berna, Jose'
_publ_section_title
;
 Mechanical insulation of aza-Pechmann dyes within [2]rotaxanes.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              13823
_journal_page_last               13831
_journal_paper_doi               10.1039/d4sc03657c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C40 H58 N2 O2 S2, C32 H28 N4 O4'
_chemical_formula_sum            'C72 H86 N6 O6 S2'
_chemical_formula_weight         1195.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-02-26 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.854(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.549(5)
_cell_length_b                   14.378(5)
_cell_length_c                   30.473(10)
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.212
_cell_measurement_theta_min      2.280
_cell_volume                     6280(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            242329
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         1.789
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1560 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.9059.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       lath
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         15617
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0666
_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)+(0.0799P)²+9.6946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.2205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10340
_reflns_number_total             15617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03657c2.cif
_cod_data_source_block           ii_gcf23_0msp
_cod_depositor_comments
'Adding full bibliography for 1572219--1572220.cif.'
_cod_original_cell_volume        6281(4)
_cod_database_code               1572220
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.949
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C49(H49A,H49B), C56(H56A,H56B),
  C65(H65A,H65B), C72(H72A,H72B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C24(H24), C26(H26), C27(H27), C28(H28),
 C43(H43), C44(H44), C45(H45), C47(H47), C51(H51), C52(H52), C54(H54), C55(H55),
  C59(H59), C60(H60), C61(H61), C63(H63), C67(H67), C68(H68), C70(H70), C71(H71)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.08361(5) 0.75788(6) 0.27416(3) 0.03380(18) Uani 1 1 d . U . . .
S2 S 0.58703(5) 0.78006(6) 0.23461(2) 0.03481(18) Uani 1 1 d . U . . .
O1 O 0.34129(12) 0.79010(13) 0.33664(6) 0.0242(4) Uani 1 1 d . U . . .
O2 O 0.16235(12) 0.75281(12) 0.17063(6) 0.0227(4) Uani 1 1 d . U . . .
O3 O 0.57495(14) 1.04094(14) 0.37434(7) 0.0332(5) Uani 1 1 d . U . . .
O4 O 0.61060(14) 0.54525(14) 0.36375(7) 0.0332(5) Uani 1 1 d . U . . .
O5 O -0.07060(14) 0.49915(13) 0.13005(7) 0.0309(4) Uani 1 1 d . U . . .
O6 O -0.10639(14) 0.99550(14) 0.13946(7) 0.0328(5) Uani 1 1 d . U . . .
N1 N 0.18372(14) 0.78314(15) 0.33940(7) 0.0208(4) Uani 1 1 d . U . . .
N2 N 0.31989(14) 0.76151(15) 0.16849(7) 0.0200(4) Uani 1 1 d . U . . .
N3 N 0.45071(15) 0.96049(16) 0.33868(8) 0.0257(5) Uani 1 1 d . U . . .
H3 H 0.421(2) 0.907(2) 0.3343(10) 0.030(8) Uiso 1 1 d . . . . .
N4 N 0.47459(16) 0.61201(16) 0.33191(8) 0.0256(5) Uani 1 1 d . U . . .
H4A H 0.437(2) 0.654(2) 0.3326(11) 0.031(9) Uiso 1 1 d . . . . .
N5 N 0.05339(15) 0.58014(16) 0.16546(8) 0.0251(5) Uani 1 1 d . U . . .
H5 H 0.081(2) 0.628(2) 0.1691(10) 0.027(8) Uiso 1 1 d . . . . .
N6 N 0.02945(16) 0.92925(16) 0.17173(7) 0.0251(5) Uani 1 1 d . U . . .
H6A H 0.066(2) 0.880(2) 0.1722(11) 0.032(8) Uiso 1 1 d . . . . .
C1 C 0.22305(17) 0.77192(17) 0.26965(8) 0.0201(5) Uani 1 1 d . U . . .
C2 C 0.25909(17) 0.78274(17) 0.31778(8) 0.0204(5) Uani 1 1 d . U . . .
C3 C 0.10147(17) 0.77036(17) 0.30747(8) 0.0211(5) Uani 1 1 d . U . . .
C4 C 0.12484(17) 0.76292(18) 0.26574(8) 0.0218(5) Uani 1 1 d . U . . .
H4 H 0.082310 0.753346 0.238786 0.026 Uiso 1 1 calc R U . . .
C5 C 0.00866(16) 0.76565(17) 0.31767(8) 0.0208(5) Uani 1 1 d . U . . .
C6 C -0.02382(16) 0.76675(17) 0.36011(9) 0.0208(5) Uani 1 1 d . U . . .
H6 H 0.014815 0.771954 0.388481 0.025 Uiso 1 1 calc R U . . .
C7 C -0.12367(19) 0.7587(2) 0.35241(10) 0.0291(6) Uani 1 1 d . U . . .
H7 H -0.159240 0.756759 0.375788 0.035 Uiso 1 1 calc R U . . .
C8 C -0.16274(19) 0.7541(2) 0.30851(11) 0.0326(6) Uani 1 1 d . U . . .
H8 H -0.228018 0.749282 0.298315 0.039 Uiso 1 1 calc R U . . .
C9 C 0.19475(18) 0.80284(18) 0.38698(8) 0.0228(5) Uani 1 1 d . U . . .
H9A H 0.141280 0.841027 0.392518 0.027 Uiso 1 1 calc R U . . .
H9B H 0.252101 0.840154 0.395859 0.027 Uiso 1 1 calc R U . . .
C10 C 0.20076(18) 0.71637(19) 0.41620(8) 0.0244(5) Uani 1 1 d . U . . .
H10A H 0.141846 0.680946 0.408531 0.029 Uiso 1 1 calc R U . . .
H10B H 0.206653 0.735974 0.447697 0.029 Uiso 1 1 calc R U . . .
C11 C 0.28221(18) 0.65215(18) 0.41159(8) 0.0231(5) Uani 1 1 d . U . . .
H11A H 0.271465 0.624094 0.381476 0.028 Uiso 1 1 calc R U . . .
H11B H 0.340371 0.689143 0.414817 0.028 Uiso 1 1 calc R U . . .
C12 C 0.29396(18) 0.57518(18) 0.44631(8) 0.0247(5) Uani 1 1 d . U . . .
H12A H 0.233571 0.542701 0.445088 0.030 Uiso 1 1 calc R U . . .
H12B H 0.310682 0.603382 0.476250 0.030 Uiso 1 1 calc R U . . .
C13 C 0.36843(18) 0.50401(18) 0.43994(9) 0.0248(5) Uani 1 1 d . U . . .
H13A H 0.427455 0.537175 0.438460 0.030 Uiso 1 1 calc R U . . .
H13B H 0.348884 0.471873 0.411127 0.030 Uiso 1 1 calc R U . . .
C14 C 0.38643(18) 0.43127(19) 0.47702(8) 0.0251(5) Uani 1 1 d . U . . .
H14A H 0.408395 0.462995 0.505730 0.030 Uiso 1 1 calc R U . . .
H14B H 0.327097 0.399385 0.479249 0.030 Uiso 1 1 calc R U . . .
C15 C 0.45834(19) 0.35915(19) 0.46916(9) 0.0265(5) Uani 1 1 d . U . . .
H15A H 0.437558 0.329660 0.439776 0.032 Uiso 1 1 calc R U . . .
H15B H 0.518245 0.391030 0.468118 0.032 Uiso 1 1 calc R U . . .
C16 C 0.47457(19) 0.28369(19) 0.50456(9) 0.0273(5) Uani 1 1 d . U . . .
H16A H 0.415167 0.250353 0.504928 0.033 Uiso 1 1 calc R U . . .
H16B H 0.493439 0.313238 0.534073 0.033 Uiso 1 1 calc R U . . .
C17 C 0.54907(19) 0.21332(19) 0.49723(9) 0.0272(5) Uani 1 1 d . U . . .
H17A H 0.533338 0.188135 0.466628 0.033 Uiso 1 1 calc R U . . .
H17B H 0.609851 0.245608 0.499786 0.033 Uiso 1 1 calc R U . . .
C18 C 0.55863(19) 0.13288(19) 0.53025(9) 0.0282(6) Uani 1 1 d . U . . .
H18A H 0.496505 0.104427 0.529788 0.034 Uiso 1 1 calc R U . . .
H18B H 0.580298 0.157467 0.560600 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6263(2) 0.0580(2) 0.52033(10) 0.0333(6) Uani 1 1 d . U . . .
H19A H 0.689095 0.085641 0.521979 0.040 Uiso 1 1 calc R U . . .
H19B H 0.606009 0.034725 0.489618 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6320(2) -0.0235(2) 0.55281(11) 0.0392(7) Uani 1 1 d . U . . .
H20A H 0.667040 -0.074567 0.542144 0.059 Uiso 1 1 calc R U . . .
H20B H 0.568900 -0.044835 0.554859 0.059 Uiso 1 1 calc R U . . .
H20C H 0.663763 -0.003521 0.582274 0.059 Uiso 1 1 calc R U . . .
C21 C 0.27981(17) 0.77294(17) 0.23797(8) 0.0205(5) Uani 1 1 d . U . . .
C22 C 0.24398(17) 0.76143(17) 0.18964(8) 0.0200(5) Uani 1 1 d . U . . .
C23 C 0.40192(17) 0.77395(17) 0.20042(8) 0.0212(5) Uani 1 1 d . U . . .
C24 C 0.37780(17) 0.78189(18) 0.24180(8) 0.0218(5) Uani 1 1 d . U . . .
H24 H 0.420109 0.791817 0.268790 0.026 Uiso 1 1 calc R U . . .
C25 C 0.49521(17) 0.77735(17) 0.19051(8) 0.0217(5) Uani 1 1 d . U . . .
C26 C 0.52781(16) 0.77917(17) 0.14881(9) 0.0229(5) Uani 1 1 d . U . . .
H26 H 0.489251 0.777626 0.120311 0.027 Uiso 1 1 calc R U . . .
C27 C 0.62834(18) 0.78372(19) 0.15677(9) 0.0273(5) Uani 1 1 d . U . . .
H27 H 0.664181 0.785966 0.133495 0.033 Uiso 1 1 calc R U . . .
C28 C 0.66715(19) 0.7845(2) 0.20077(10) 0.0324(6) Uani 1 1 d . U . . .
H28 H 0.732460 0.787248 0.211245 0.039 Uiso 1 1 calc R U . . .
C29 C 0.31108(18) 0.73801(18) 0.12131(8) 0.0227(5) Uani 1 1 d . U . . .
H29A H 0.255349 0.698207 0.112825 0.027 Uiso 1 1 calc R U . . .
H29B H 0.366280 0.701212 0.116897 0.027 Uiso 1 1 calc R U . . .
C30 C 0.30263(18) 0.82205(19) 0.09035(8) 0.0254(5) Uani 1 1 d . U . . .
H30A H 0.300065 0.799909 0.059397 0.031 Uiso 1 1 calc R U . . .
H30B H 0.359402 0.860685 0.098135 0.031 Uiso 1 1 calc R U . . .
C31 C 0.21738(18) 0.88272(18) 0.09219(8) 0.0245(5) Uani 1 1 d . U . . .
H31A H 0.161188 0.842848 0.089318 0.029 Uiso 1 1 calc R U . . .
H31B H 0.224928 0.914315 0.121453 0.029 Uiso 1 1 calc R U . . .
C32 C 0.20360(19) 0.95552(19) 0.05527(9) 0.0258(5) Uani 1 1 d . U . . .
H32A H 0.189959 0.923488 0.026119 0.031 Uiso 1 1 calc R U . . .
H32B H 0.262458 0.990629 0.056265 0.031 Uiso 1 1 calc R U . . .
C33 C 0.12470(19) 1.02423(19) 0.05868(9) 0.0270(5) Uani 1 1 d . U . . .
H33A H 0.066985 0.988953 0.060404 0.032 Uiso 1 1 calc R U . . .
H33B H 0.141008 1.060496 0.086546 0.032 Uiso 1 1 calc R U . . .
C34 C 0.10592(19) 1.09118(19) 0.01940(9) 0.0264(5) Uani 1 1 d . U . . .
H34A H 0.163771 1.126079 0.017520 0.032 Uiso 1 1 calc R U . . .
H34B H 0.089067 1.054942 -0.008443 0.032 Uiso 1 1 calc R U . . .
C35 C 0.0280(2) 1.1600(2) 0.02301(9) 0.0291(6) Uani 1 1 d . U . . .
H35A H 0.043481 1.193826 0.051618 0.035 Uiso 1 1 calc R U . . .
H35B H -0.030450 1.125036 0.023450 0.035 Uiso 1 1 calc R U . . .
C36 C 0.01134(19) 1.23074(19) -0.01499(9) 0.0271(5) Uani 1 1 d . U . . .
H36A H 0.069209 1.267037 -0.014849 0.032 Uiso 1 1 calc R U . . .
H36B H -0.002223 1.196873 -0.043655 0.032 Uiso 1 1 calc R U . . .
C37 C -0.06833(19) 1.2976(2) -0.01212(9) 0.0283(6) Uani 1 1 d . U . . .
H37A H -0.054365 1.332243 0.016312 0.034 Uiso 1 1 calc R U . . .
H37B H -0.126074 1.261320 -0.011835 0.034 Uiso 1 1 calc R U . . .
C38 C -0.08535(19) 1.36698(19) -0.05056(9) 0.0275(5) Uani 1 1 d . U . . .
H38A H -0.027289 1.402648 -0.050946 0.033 Uiso 1 1 calc R U . . .
H38B H -0.099552 1.332104 -0.078924 0.033 Uiso 1 1 calc R U . . .
C39 C -0.1646(2) 1.4351(2) -0.04815(9) 0.0309(6) Uani 1 1 d . U . . .
H39A H -0.179577 1.468575 -0.076882 0.037 Uiso 1 1 calc R U . . .
H39B H -0.220698 1.399764 -0.043835 0.037 Uiso 1 1 calc R U . . .
C40 C -0.1417(2) 1.5059(2) -0.01080(11) 0.0376(7) Uani 1 1 d . U . . .
H40A H -0.091061 1.546365 -0.016752 0.056 Uiso 1 1 calc R U . . .
H40B H -0.122315 1.473418 0.017535 0.056 Uiso 1 1 calc R U . . .
H40C H -0.197146 1.543625 -0.009113 0.056 Uiso 1 1 calc R U . . .
C41 C 0.53646(18) 0.96609(18) 0.36404(9) 0.0245(5) Uani 1 1 d . U . . .
C42 C 0.58384(17) 0.87583(18) 0.37855(8) 0.0226(5) Uani 1 1 d . U . . .
C43 C 0.66084(18) 0.87731(19) 0.41294(9) 0.0257(5) Uani 1 1 d . U . . .
H43 H 0.682978 0.934765 0.426092 0.031 Uiso 1 1 calc R U . . .
C44 C 0.70496(18) 0.7949(2) 0.42788(9) 0.0286(6) Uani 1 1 d . U . . .
H44 H 0.757698 0.796185 0.451058 0.034 Uiso 1 1 calc R U . . .
C45 C 0.67255(18) 0.71055(19) 0.40918(9) 0.0258(5) Uani 1 1 d . U . . .
H45 H 0.702739 0.654342 0.419829 0.031 Uiso 1 1 calc R U . . .
C46 C 0.59576(17) 0.70803(18) 0.37481(8) 0.0231(5) Uani 1 1 d . U . . .
C47 C 0.55300(17) 0.79105(18) 0.35942(8) 0.0229(5) Uani 1 1 d . U . . .
H47 H 0.501843 0.789909 0.335430 0.027 Uiso 1 1 calc R U . . .
C48 C 0.56132(18) 0.61485(18) 0.35651(8) 0.0239(5) Uani 1 1 d . U . . .
C49 C 0.43487(19) 0.52205(19) 0.31694(9) 0.0281(6) Uani 1 1 d . U . . .
H49A H 0.417715 0.488721 0.342799 0.034 Uiso 1 1 calc R U . . .
H49B H 0.483220 0.484786 0.305759 0.034 Uiso 1 1 calc R U . . .
C50 C 0.34960(18) 0.52799(17) 0.28070(9) 0.0245(5) Uani 1 1 d . U . . .
C51 C 0.26022(19) 0.51818(18) 0.29082(9) 0.0262(5) Uani 1 1 d . U . . .
H51 H 0.252090 0.516242 0.321086 0.031 Uiso 1 1 calc R U . . .
C52 C 0.18275(18) 0.51119(19) 0.25715(9) 0.0267(5) Uani 1 1 d . U . . .
H52 H 0.122418 0.504321 0.264711 0.032 Uiso 1 1 calc R U . . .
C53 C 0.19259(18) 0.51414(17) 0.21271(9) 0.0245(5) Uani 1 1 d . U . . .
C54 C 0.28117(19) 0.52769(19) 0.20249(9) 0.0272(5) Uani 1 1 d . U . . .
H54 H 0.288778 0.532032 0.172213 0.033 Uiso 1 1 calc R U . . .
C55 C 0.35906(19) 0.53501(19) 0.23612(9) 0.0274(5) Uani 1 1 d . U . . .
H55 H 0.418985 0.544846 0.228535 0.033 Uiso 1 1 calc R U . . .
C56 C 0.10958(19) 0.49680(19) 0.17624(9) 0.0284(6) Uani 1 1 d . U . . .
H56A H 0.132018 0.474694 0.149175 0.034 Uiso 1 1 calc R U . . .
H56B H 0.070239 0.447244 0.185925 0.034 Uiso 1 1 calc R U . . .
C57 C -0.03266(17) 0.57430(18) 0.14081(8) 0.0234(5) Uani 1 1 d . U . . .
C58 C -0.08139(17) 0.66448(18) 0.12724(8) 0.0213(5) Uani 1 1 d . U . . .
C59 C -0.15946(17) 0.66213(19) 0.09352(9) 0.0255(5) Uani 1 1 d . U . . .
H59 H -0.182192 0.604300 0.081030 0.031 Uiso 1 1 calc R U . . .
C60 C -0.20388(18) 0.7443(2) 0.07823(9) 0.0280(6) Uani 1 1 d . U . . .
H60 H -0.257309 0.742448 0.055438 0.034 Uiso 1 1 calc R U . . .
C61 C -0.17053(17) 0.82907(19) 0.09612(8) 0.0242(5) Uani 1 1 d . U . . .
H61 H -0.200706 0.885128 0.085233 0.029 Uiso 1 1 calc R U . . .
C62 C -0.09266(17) 0.83221(18) 0.13011(8) 0.0225(5) Uani 1 1 d . U . . .
C63 C -0.04967(17) 0.74953(18) 0.14581(8) 0.0224(5) Uani 1 1 d . U . . .
H63 H 0.002038 0.751043 0.169520 0.027 Uiso 1 1 calc R U . . .
C64 C -0.05776(17) 0.92590(18) 0.14728(8) 0.0236(5) Uani 1 1 d . U . . .
C65 C 0.06954(19) 1.01938(19) 0.18611(9) 0.0288(6) Uani 1 1 d . U . . .
H65A H 0.021680 1.057011 0.197476 0.035 Uiso 1 1 calc R U . . .
H65B H 0.086081 1.052202 0.159979 0.035 Uiso 1 1 calc R U . . .
C66 C 0.15530(18) 1.01348(17) 0.22185(9) 0.0249(5) Uani 1 1 d . U . . .
C67 C 0.24429(19) 1.02254(19) 0.21085(9) 0.0274(5) Uani 1 1 d . U . . .
H67 H 0.251415 1.024371 0.180449 0.033 Uiso 1 1 calc R U . . .
C68 C 0.32256(19) 1.02890(19) 0.24413(9) 0.0265(5) Uani 1 1 d . U . . .
H68 H 0.382634 1.034551 0.236144 0.032 Uiso 1 1 calc R U . . .
C69 C 0.31409(18) 1.02709(17) 0.28885(9) 0.0241(5) Uani 1 1 d . U . . .
C70 C 0.22583(19) 1.01396(19) 0.29976(9) 0.0266(5) Uani 1 1 d . U . . .
H70 H 0.219111 1.009626 0.330157 0.032 Uiso 1 1 calc R U . . .
C71 C 0.14733(19) 1.00711(19) 0.26659(9) 0.0267(5) Uani 1 1 d . U . . .
H71 H 0.087690 0.997997 0.274611 0.032 Uiso 1 1 calc R U . . .
C72 C 0.39832(19) 1.04481(19) 0.32473(9) 0.0276(6) Uani 1 1 d . U . . .
H72A H 0.440020 1.089909 0.313375 0.033 Uiso 1 1 calc R U . . .
H72B H 0.377212 1.073105 0.350907 0.033 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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 S1 C5 92.82(14) . . ?
C28 S2 C25 92.80(14) . . ?
C2 N1 C3 108.6(2) . . ?
C2 N1 C9 121.1(2) . . ?
C3 N1 C9 130.0(2) . . ?
C22 N2 C23 109.2(2) . . ?
C22 N2 C29 121.4(2) . . ?
C23 N2 C29 128.8(2) . . ?
C41 N3 H3 121(2) . . ?
C41 N3 C72 120.2(2) . . ?
C72 N3 H3 117(2) . . ?
C48 N4 H4A 122(2) . . ?
C48 N4 C49 118.8(2) . . ?
C49 N4 H4A 116(2) . . ?
C56 N5 H5 116(2) . . ?
C57 N5 H5 122(2) . . ?
C57 N5 C56 120.4(2) . . ?
C64 N6 H6A 119(2) . . ?
C64 N6 C65 119.0(2) . . ?
C65 N6 H6A 120(2) . . ?
C4 C1 C2 105.9(2) . . ?
C21 C1 C2 122.8(2) . . ?
C21 C1 C4 131.3(2) . . ?
O1 C2 N1 124.3(2) . . ?
O1 C2 C1 128.2(2) . . ?
N1 C2 C1 107.4(2) . . ?
N1 C3 C5 124.8(2) . . ?
C4 C3 N1 109.3(2) . . ?
C4 C3 C5 125.9(2) . . ?
C1 C4 H4 125.7 . . ?
C3 C4 C1 108.7(2) . . ?
C3 C4 H4 125.7 . . ?
C3 C5 S1 118.29(19) . . ?
C3 C5 C6 130.8(2) . . ?
C6 C5 S1 110.93(17) . . ?
C5 C6 H6 125.4 . . ?
C7 C6 C5 109.1(2) . . ?
C7 C6 H6 125.4 . . ?
C6 C7 H7 123.1 . . ?
C8 C7 C6 113.9(2) . . ?
C8 C7 H7 123.1 . . ?
S1 C8 H8 123.4 . . ?
C7 C8 S1 113.2(2) . . ?
C7 C8 H8 123.4 . . ?
N1 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
N1 C9 C10 114.1(2) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C9 C10 C11 114.0(2) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 111.9(2) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C11 C12 C13 113.4(2) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.6(2) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.7(2) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.7(2) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.4(2) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 113.2(2) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C17 C18 C19 113.2(2) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 C20 112.3(3) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C21 C22 123.0(2) . . ?
C1 C21 C24 131.4(2) . . ?
C24 C21 C22 105.6(2) . . ?
O2 C22 N2 124.5(2) . . ?
O2 C22 C21 128.5(2) . . ?
N2 C22 C21 107.0(2) . . ?
N2 C23 C25 125.0(2) . . ?
C24 C23 N2 108.9(2) . . ?
C24 C23 C25 126.1(2) . . ?
C21 C24 H24 125.4 . . ?
C23 C24 C21 109.2(2) . . ?
C23 C24 H24 125.4 . . ?
C23 C25 S2 117.98(19) . . ?
C26 C25 S2 111.17(18) . . ?
C26 C25 C23 130.8(2) . . ?
C25 C26 H26 125.3 . . ?
C25 C26 C27 109.4(2) . . ?
C27 C26 H26 125.3 . . ?
C26 C27 H27 123.1 . . ?
C28 C27 C26 113.8(2) . . ?
C28 C27 H27 123.1 . . ?
S2 C28 H28 123.6 . . ?
C27 C28 S2 112.8(2) . . ?
C27 C28 H28 123.6 . . ?
N2 C29 H29A 108.7 . . ?
N2 C29 H29B 108.7 . . ?
N2 C29 C30 114.2(2) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C29 C30 C31 114.2(2) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 111.7(2) . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C31 C32 C33 113.5(2) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C32 112.9(2) . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 C33 112.9(2) . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
C34 C35 C36 113.6(2) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C35 113.6(2) . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C36 C37 C38 113.2(2) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C37 114.1(2) . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 C38 113.4(2) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 N3 122.2(2) . . ?
O3 C41 C42 121.1(2) . . ?
N3 C41 C42 116.7(2) . . ?
C43 C42 C41 118.5(2) . . ?
C47 C42 C41 122.4(2) . . ?
C47 C42 C43 119.2(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C48 118.3(2) . . ?
C47 C46 C45 119.1(2) . . ?
C47 C46 C48 122.6(2) . . ?
C42 C47 H47 119.4 . . ?
C46 C47 C42 121.1(2) . . ?
C46 C47 H47 119.4 . . ?
O4 C48 N4 122.3(2) . . ?
O4 C48 C46 120.8(2) . . ?
N4 C48 C46 116.9(2) . . ?
N4 C49 H49A 108.7 . . ?
N4 C49 H49B 108.7 . . ?
N4 C49 C50 114.2(2) . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C51 C50 C49 120.7(2) . . ?
C55 C50 C49 120.7(2) . . ?
C55 C50 C51 118.4(2) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(3) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C54 118.5(2) . . ?
C52 C53 C56 120.6(2) . . ?
C54 C53 C56 120.8(2) . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.9(3) . . ?
C55 C54 H54 119.6 . . ?
C50 C55 C54 120.5(3) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
N5 C56 C53 112.1(2) . . ?
N5 C56 H56A 109.2 . . ?
N5 C56 H56B 109.2 . . ?
C53 C56 H56A 109.2 . . ?
C53 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
O5 C57 N5 122.3(2) . . ?
O5 C57 C58 121.0(2) . . ?
N5 C57 C58 116.7(2) . . ?
C59 C58 C57 117.9(2) . . ?
C63 C58 C57 122.6(2) . . ?
C63 C58 C59 119.5(2) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0(2) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.3(2) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(2) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C64 118.0(2) . . ?
C63 C62 C61 119.1(2) . . ?
C63 C62 C64 122.8(2) . . ?
C58 C63 H63 119.6 . . ?
C62 C63 C58 120.9(2) . . ?
C62 C63 H63 119.6 . . ?
O6 C64 N6 122.1(2) . . ?
O6 C64 C62 121.0(2) . . ?
N6 C64 C62 116.8(2) . . ?
N6 C65 H65A 108.8 . . ?
N6 C65 H65B 108.8 . . ?
N6 C65 C66 113.9(2) . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
C67 C66 C65 120.4(2) . . ?
C71 C66 C65 120.9(2) . . ?
C71 C66 C67 118.5(2) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.5(3) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 121.0(3) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 C70 118.5(2) . . ?
C68 C69 C72 120.5(2) . . ?
C70 C69 C72 121.0(2) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 C69 120.7(3) . . ?
C71 C70 H70 119.6 . . ?
C66 C71 C70 120.7(3) . . ?
C66 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
N3 C72 C69 112.9(2) . . ?
N3 C72 H72A 109.0 . . ?
N3 C72 H72B 109.0 . . ?
C69 C72 H72A 109.0 . . ?
C69 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
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 C5 1.722(3) . ?
S1 C8 1.684(3) . ?
S2 C25 1.725(3) . ?
S2 C28 1.685(3) . ?
O1 C2 1.240(3) . ?
O2 C22 1.235(3) . ?
O3 C41 1.229(3) . ?
O4 C48 1.229(3) . ?
O5 C57 1.232(3) . ?
O6 C64 1.225(3) . ?
N1 C2 1.373(3) . ?
N1 C3 1.419(3) . ?
N1 C9 1.459(3) . ?
N2 C22 1.371(3) . ?
N2 C23 1.416(3) . ?
N2 C29 1.461(3) . ?
N3 H3 0.88(3) . ?
N3 C41 1.353(3) . ?
N3 C72 1.456(3) . ?
N4 H4A 0.82(3) . ?
N4 C48 1.354(3) . ?
N4 C49 1.458(3) . ?
N5 H5 0.79(3) . ?
N5 C56 1.456(3) . ?
N5 C57 1.348(3) . ?
N6 H6A 0.88(3) . ?
N6 C64 1.358(3) . ?
N6 C65 1.457(3) . ?
C1 C2 1.479(3) . ?
C1 C4 1.419(3) . ?
C1 C21 1.374(4) . ?
C3 C4 1.376(4) . ?
C3 C5 1.438(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.451(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.436(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(4) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.520(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.520(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.527(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.524(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.524(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.527(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.485(3) . ?
C21 C24 1.416(3) . ?
C23 C24 1.370(3) . ?
C23 C25 1.441(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.431(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.443(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.363(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.525(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.525(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.532(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.524(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.529(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.520(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.526(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.524(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.520(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.500(4) . ?
C42 C43 1.397(3) . ?
C42 C47 1.392(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(3) . ?
C46 C47 1.390(4) . ?
C46 C48 1.504(4) . ?
C47 H47 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.516(4) . ?
C50 C51 1.394(4) . ?
C50 C55 1.392(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(4) . ?
C53 C54 1.390(4) . ?
C53 C56 1.515(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(4) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.501(4) . ?
C58 C59 1.396(3) . ?
C58 C63 1.392(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.389(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.399(3) . ?
C62 C63 1.390(4) . ?
C62 C64 1.502(4) . ?
C63 H63 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.512(4) . ?
C66 C67 1.398(4) . ?
C66 C71 1.391(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.392(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.390(4) . ?
C69 C70 1.393(4) . ?
C69 C72 1.518(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.393(4) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O1 0.88(3) 2.05(3) 2.917(3) 168(3) . yes
N4 H4A O1 0.82(3) 2.41(4) 3.230(3) 174(3) . yes
N5 H5 O2 0.79(3) 2.15(3) 2.935(3) 172(3) . yes
N6 H6A O2 0.88(3) 2.31(3) 3.193(3) 178(3) . yes
C29 H29B O3 0.99 2.46 3.274(3) 139.6 2_645 yes
C47 H47 O1 0.95 2.34 3.040(3) 129.8 . yes
C63 H63 O2 0.95 2.33 3.048(3) 132.3 . yes
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 C5 C6 C7 1.4(3) . . . . ?
S2 C25 C26 C27 -0.6(3) . . . . ?
O3 C41 C42 C43 16.2(4) . . . . ?
O3 C41 C42 C47 -164.7(3) . . . . ?
O5 C57 C58 C59 -15.6(4) . . . . ?
O5 C57 C58 C63 166.8(3) . . . . ?
N1 C3 C4 C1 -0.7(3) . . . . ?
N1 C3 C5 S1 175.59(19) . . . . ?
N1 C3 C5 C6 -4.0(4) . . . . ?
N1 C9 C10 C11 59.8(3) . . . . ?
N2 C23 C24 C21 1.2(3) . . . . ?
N2 C23 C25 S2 -172.93(19) . . . . ?
N2 C23 C25 C26 7.2(4) . . . . ?
N2 C29 C30 C31 -61.1(3) . . . . ?
N3 C41 C42 C43 -164.8(2) . . . . ?
N3 C41 C42 C47 14.3(4) . . . . ?
N4 C49 C50 C51 -100.7(3) . . . . ?
N4 C49 C50 C55 85.0(3) . . . . ?
N5 C57 C58 C59 165.1(2) . . . . ?
N5 C57 C58 C63 -12.6(4) . . . . ?
N6 C65 C66 C67 100.6(3) . . . . ?
N6 C65 C66 C71 -85.0(3) . . . . ?
C1 C21 C22 O2 2.6(4) . . . . ?
C1 C21 C22 N2 -177.1(2) . . . . ?
C1 C21 C24 C23 176.9(3) . . . . ?
C2 N1 C3 C4 -0.6(3) . . . . ?
C2 N1 C3 C5 179.1(2) . . . . ?
C2 N1 C9 C10 -97.0(3) . . . . ?
C2 C1 C4 C3 1.7(3) . . . . ?
C2 C1 C21 C22 179.6(2) . . . . ?
C2 C1 C21 C24 1.2(4) . . . . ?
C3 N1 C2 O1 -178.2(2) . . . . ?
C3 N1 C2 C1 1.7(3) . . . . ?
C3 N1 C9 C10 89.2(3) . . . . ?
C3 C5 C6 C7 -179.0(3) . . . . ?
C4 C1 C2 O1 177.7(2) . . . . ?
C4 C1 C2 N1 -2.1(3) . . . . ?
C4 C1 C21 C22 -1.6(4) . . . . ?
C4 C1 C21 C24 -180.0(3) . . . . ?
C4 C3 C5 S1 -4.7(4) . . . . ?
C4 C3 C5 C6 175.7(3) . . . . ?
C5 S1 C8 C7 0.2(2) . . . . ?
C5 C3 C4 C1 179.5(2) . . . . ?
C5 C6 C7 C8 -1.3(3) . . . . ?
C6 C7 C8 S1 0.6(3) . . . . ?
C8 S1 C5 C3 179.4(2) . . . . ?
C8 S1 C5 C6 -0.9(2) . . . . ?
C9 N1 C2 O1 6.9(4) . . . . ?
C9 N1 C2 C1 -173.3(2) . . . . ?
C9 N1 C3 C4 173.7(2) . . . . ?
C9 N1 C3 C5 -6.5(4) . . . . ?
C9 C10 C11 C12 171.3(2) . . . . ?
C10 C11 C12 C13 174.3(2) . . . . ?
C11 C12 C13 C14 175.0(2) . . . . ?
C12 C13 C14 C15 178.0(2) . . . . ?
C13 C14 C15 C16 -177.6(2) . . . . ?
C14 C15 C16 C17 -178.2(2) . . . . ?
C15 C16 C17 C18 -174.6(2) . . . . ?
C16 C17 C18 C19 174.6(2) . . . . ?
C17 C18 C19 C20 -177.9(2) . . . . ?
C21 C1 C2 O1 -3.2(4) . . . . ?
C21 C1 C2 N1 177.0(2) . . . . ?
C21 C1 C4 C3 -177.3(3) . . . . ?
C22 N2 C23 C24 -0.1(3) . . . . ?
C22 N2 C23 C25 179.8(2) . . . . ?
C22 N2 C29 C30 96.8(3) . . . . ?
C22 C21 C24 C23 -1.7(3) . . . . ?
C23 N2 C22 O2 179.3(2) . . . . ?
C23 N2 C22 C21 -1.0(3) . . . . ?
C23 N2 C29 C30 -93.0(3) . . . . ?
C23 C25 C26 C27 179.3(3) . . . . ?
C24 C21 C22 O2 -178.6(3) . . . . ?
C24 C21 C22 N2 1.6(3) . . . . ?
C24 C23 C25 S2 6.9(4) . . . . ?
C24 C23 C25 C26 -173.0(3) . . . . ?
C25 S2 C28 C27 -0.2(2) . . . . ?
C25 C23 C24 C21 -178.7(2) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 S2 -0.1(3) . . . . ?
C28 S2 C25 C23 -179.4(2) . . . . ?
C28 S2 C25 C26 0.5(2) . . . . ?
C29 N2 C22 O2 -8.8(4) . . . . ?
C29 N2 C22 C21 171.0(2) . . . . ?
C29 N2 C23 C24 -171.2(2) . . . . ?
C29 N2 C23 C25 8.6(4) . . . . ?
C29 C30 C31 C32 -170.3(2) . . . . ?
C30 C31 C32 C33 -174.2(2) . . . . ?
C31 C32 C33 C34 -174.9(2) . . . . ?
C32 C33 C34 C35 -179.5(2) . . . . ?
C33 C34 C35 C36 177.2(2) . . . . ?
C34 C35 C36 C37 178.3(2) . . . . ?
C35 C36 C37 C38 -179.1(2) . . . . ?
C36 C37 C38 C39 -179.6(2) . . . . ?
C37 C38 C39 C40 70.2(3) . . . . ?
C41 N3 C72 C69 167.7(2) . . . . ?
C41 C42 C43 C44 178.5(2) . . . . ?
C41 C42 C47 C46 -177.2(2) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C43 C42 C47 C46 1.9(4) . . . . ?
C43 C44 C45 C46 0.7(4) . . . . ?
C44 C45 C46 C47 0.5(4) . . . . ?
C44 C45 C46 C48 -178.2(2) . . . . ?
C45 C46 C47 C42 -1.8(4) . . . . ?
C45 C46 C48 O4 -16.7(4) . . . . ?
C45 C46 C48 N4 163.5(2) . . . . ?
C47 C42 C43 C44 -0.6(4) . . . . ?
C47 C46 C48 O4 164.6(3) . . . . ?
C47 C46 C48 N4 -15.1(4) . . . . ?
C48 N4 C49 C50 -165.5(2) . . . . ?
C48 C46 C47 C42 176.8(2) . . . . ?
C49 N4 C48 O4 5.8(4) . . . . ?
C49 N4 C48 C46 -174.4(2) . . . . ?
C49 C50 C51 C52 -171.4(2) . . . . ?
C49 C50 C55 C54 171.2(2) . . . . ?
C50 C51 C52 C53 -0.2(4) . . . . ?
C51 C50 C55 C54 -3.1(4) . . . . ?
C51 C52 C53 C54 -2.4(4) . . . . ?
C51 C52 C53 C56 173.8(2) . . . . ?
C52 C53 C54 C55 2.2(4) . . . . ?
C52 C53 C56 N5 83.3(3) . . . . ?
C53 C54 C55 C50 0.6(4) . . . . ?
C54 C53 C56 N5 -100.7(3) . . . . ?
C55 C50 C51 C52 3.0(4) . . . . ?
C56 N5 C57 O5 7.0(4) . . . . ?
C56 N5 C57 C58 -173.7(2) . . . . ?
C56 C53 C54 C55 -174.0(2) . . . . ?
C57 N5 C56 C53 -166.3(2) . . . . ?
C57 C58 C59 C60 -176.6(2) . . . . ?
C57 C58 C63 C62 175.3(2) . . . . ?
C58 C59 C60 C61 0.5(4) . . . . ?
C59 C58 C63 C62 -2.3(4) . . . . ?
C59 C60 C61 C62 -0.9(4) . . . . ?
C60 C61 C62 C63 -0.4(4) . . . . ?
C60 C61 C62 C64 178.2(2) . . . . ?
C61 C62 C63 C58 2.0(4) . . . . ?
C61 C62 C64 O6 16.0(4) . . . . ?
C61 C62 C64 N6 -164.1(2) . . . . ?
C63 C58 C59 C60 1.1(4) . . . . ?
C63 C62 C64 O6 -165.5(3) . . . . ?
C63 C62 C64 N6 14.3(4) . . . . ?
C64 N6 C65 C66 165.9(2) . . . . ?
C64 C62 C63 C58 -176.5(2) . . . . ?
C65 N6 C64 O6 -5.1(4) . . . . ?
C65 N6 C64 C62 175.1(2) . . . . ?
C65 C66 C67 C68 171.9(2) . . . . ?
C65 C66 C71 C70 -171.5(2) . . . . ?
C66 C67 C68 C69 -0.5(4) . . . . ?
C67 C66 C71 C70 2.9(4) . . . . ?
C67 C68 C69 C70 3.2(4) . . . . ?
C67 C68 C69 C72 -173.2(2) . . . . ?
C68 C69 C70 C71 -2.9(4) . . . . ?
C68 C69 C72 N3 -88.2(3) . . . . ?
C69 C70 C71 C66 -0.2(4) . . . . ?
C70 C69 C72 N3 95.5(3) . . . . ?
C71 C66 C67 C68 -2.6(4) . . . . ?
C72 N3 C41 O3 -3.6(4) . . . . ?
C72 N3 C41 C42 177.5(2) . . . . ?
C72 C69 C70 C71 173.5(2) . . . . ?
