#------------------------------------------------------------------------------
#$Date: 2021-06-04 03:59:14 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003918.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_4003918
loop_
_publ_author_name
'Zhang, Di'
'Chen, Weilong'
'Zou, Jie'
'Luo, Jingdong'
_publ_section_title
;
 Critical Role of Non-classical Intermolecular Hydrogen Bonding in
 Affecting the π--π Stacking and Nonlinear Optical Properties of
 Tricyanofuran-Based Push--Pull Heptamethines
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3702
_journal_page_last               3711
_journal_paper_doi               10.1021/acs.chemmater.1c00704
_journal_volume                  33
_journal_year                    2021
_chemical_formula_sum            'C58 H57 N5 O2 S'
_chemical_formula_weight         888.14
_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-2016/6
_cell_angle_alpha                108.9720(10)
_cell_angle_beta                 92.5370(10)
_cell_angle_gamma                101.5180(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9594(3)
_cell_length_b                   15.4166(5)
_cell_length_c                   17.0470(5)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    238(2)
_cell_measurement_theta_max      74.65
_cell_measurement_theta_min      3.11
_cell_volume                     2408.47(13)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      238(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44434
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.641
_diffrn_reflns_theta_min         2.760
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         9826
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0502
_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)+(0.0843P)²+0.4392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8645
_reflns_number_total             9826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm1c00704_si_003.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 4003918--4003919.cif.'
_cod_database_code               4003918
_shelx_shelxl_version_number     2016/6
_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.
;
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 0.52812(3) 0.72165(3) 0.34712(2) 0.03592(11) Uani 1 1 d . . . . .
O1 O 0.26521(10) 0.64110(7) 0.35575(6) 0.0359(2) Uani 1 1 d . . . . .
O2 O 0.25598(15) 0.94457(9) 0.66858(7) 0.0507(3) Uani 1 1 d . . . . .
N1 N 0.66613(14) 0.56657(10) -0.04249(8) 0.0410(3) Uani 1 1 d . . . . .
N2 N 0.41222(13) 0.54947(9) 0.35064(8) 0.0365(3) Uani 1 1 d . . . . .
N3 N 0.1050(2) 1.12758(13) 0.51915(12) 0.0637(4) Uani 1 1 d . . . . .
N4 N 0.0720(2) 1.21973(14) 0.74012(13) 0.0740(5) Uani 1 1 d . . . . .
N5 N 0.2064(4) 1.0495(3) 0.87451(14) 0.1155(11) Uani 1 1 d . . . . .
C1 C 0.2460(3) 0.7874(2) -0.1961(2) 0.0865(8) Uani 1 1 d . . . . .
H1A H 0.193317 0.788362 -0.244946 0.130 Uiso 1 1 calc R U . . .
H1B H 0.272633 0.850624 -0.155505 0.130 Uiso 1 1 calc R U . . .
H1C H 0.190002 0.746160 -0.171653 0.130 Uiso 1 1 calc R U . . .
C2 C 0.3728(2) 0.75206(18) -0.22118(14) 0.0643(5) Uani 1 1 d . . . . .
H2A H 0.428802 0.794748 -0.245194 0.077 Uiso 1 1 calc R U . . .
H2B H 0.344639 0.690099 -0.265046 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4615(2) 0.74351(14) -0.15109(12) 0.0532(4) Uani 1 1 d . . . . .
H3AA H 0.488059 0.805019 -0.106492 0.064 Uiso 0.6 1 calc R U P A 1
H3AB H 0.406728 0.699308 -0.128086 0.064 Uiso 0.6 1 calc R U P A 1
H3A H 0.488059 0.805019 -0.106492 0.064 Uiso 0.4 1 calc R U P B 2
H3B H 0.406728 0.699308 -0.128086 0.064 Uiso 0.4 1 calc R U P B 2
C4 C 0.5899(2) 0.7105(2) -0.17728(15) 0.0667(6) Uani 0.6 1 d . . P C 1
H4A H 0.648147 0.755287 -0.198244 0.080 Uiso 0.6 1 calc R U P C 1
H4B H 0.565519 0.648997 -0.222021 0.080 Uiso 0.6 1 calc R U P C 1
C5 C 0.6701(4) 0.7026(3) -0.0990(3) 0.0404(8) Uani 0.6 1 d . . P C 1
H5 H 0.653746 0.749784 -0.047161 0.048 Uiso 0.6 1 calc R U P C 1
C6 C 0.8239(3) 0.7133(2) -0.1049(2) 0.0508(6) Uani 0.6 1 d . . P C 1
H6A H 0.864579 0.693872 -0.061750 0.061 Uiso 0.6 1 calc R U P C 1
H6B H 0.837421 0.670743 -0.159320 0.061 Uiso 0.6 1 calc R U P C 1
C7 C 0.8999(10) 0.8121(9) -0.0947(7) 0.0631(19) Uani 0.6 1 d . . P C 1
H7A H 0.874481 0.827212 -0.143459 0.095 Uiso 0.6 1 calc R U P C 1
H7B H 0.998558 0.816428 -0.088631 0.095 Uiso 0.6 1 calc R U P C 1
H7C H 0.875510 0.856220 -0.045321 0.095 Uiso 0.6 1 calc R U P C 1
C8 C 0.59887(17) 0.59849(12) -0.10224(9) 0.0441(3) Uani 0.6 1 d . . P C 1
H8A H 0.502595 0.596589 -0.091654 0.053 Uiso 0.6 1 calc R U P C 1
H8B H 0.598527 0.554442 -0.158670 0.053 Uiso 0.6 1 calc R U P C 1
C4A C 0.5899(2) 0.7105(2) -0.17728(15) 0.0667(6) Uani 0.4 1 d . . P C 2
H4AA H 0.652109 0.763895 -0.185475 0.080 Uiso 0.4 1 calc R U P C 2
H4AB H 0.562895 0.662120 -0.232718 0.080 Uiso 0.4 1 calc R U P C 2
C5A C 0.6805(6) 0.6700(5) -0.1274(4) 0.0428(12) Uani 0.4 1 d . . P C 2
H5A H 0.749359 0.643627 -0.162294 0.051 Uiso 0.4 1 calc R U P C 2
C6A C 0.7545(5) 0.7559(4) -0.0532(3) 0.0530(10) Uani 0.4 1 d . . P C 2
H6AA H 0.686715 0.791348 -0.027861 0.064 Uiso 0.4 1 calc R U P C 2
H6AB H 0.793949 0.734351 -0.011134 0.064 Uiso 0.4 1 calc R U P C 2
C7A C 0.8691(15) 0.8215(14) -0.0764(10) 0.066(3) Uani 0.4 1 d . . P C 2
H7AA H 0.831280 0.842452 -0.118643 0.099 Uiso 0.4 1 calc R U P C 2
H7AB H 0.939773 0.788118 -0.098174 0.099 Uiso 0.4 1 calc R U P C 2
H7AC H 0.909209 0.875559 -0.027224 0.099 Uiso 0.4 1 calc R U P C 2
C8A C 0.59887(17) 0.59849(12) -0.10224(9) 0.0441(3) Uani 0.4 1 d . . P C 2
H8AA H 0.562145 0.543661 -0.152516 0.053 Uiso 0.4 1 calc R U P C 2
H8AB H 0.519947 0.621759 -0.078175 0.053 Uiso 0.4 1 calc R U P C 2
C9 C 0.74559(16) 0.49964(11) -0.06448(9) 0.0392(3) Uani 1 1 d . . . . .
C10 C 0.79239(18) 0.45470(12) -0.13826(10) 0.0462(4) Uani 1 1 d . . . . .
H10 H 0.770514 0.466197 -0.187633 0.055 Uiso 1 1 calc R U . . .
C11 C 0.87506(18) 0.39032(11) -0.13645(11) 0.0502(4) Uani 1 1 d . . . . .
H11 H 0.908138 0.358941 -0.186213 0.060 Uiso 1 1 calc R U . . .
C12 C 0.90929(18) 0.37144(11) -0.06587(12) 0.0496(4) Uani 1 1 d . . . . .
H12 H 0.965209 0.328498 -0.067900 0.060 Uiso 1 1 calc R U . . .
C13 C 0.86000(16) 0.41700(10) 0.01067(11) 0.0426(3) Uani 1 1 d . . . . .
C14 C 0.88247(18) 0.40798(12) 0.08965(12) 0.0481(4) Uani 1 1 d . . . . .
H14 H 0.933175 0.364922 0.096034 0.058 Uiso 1 1 calc R U . . .
C15 C 0.83014(18) 0.46231(12) 0.15785(11) 0.0482(4) Uani 1 1 d . . . . .
H15 H 0.846945 0.454954 0.209756 0.058 Uiso 1 1 calc R U . . .
C16 C 0.75319(17) 0.52782(12) 0.15308(10) 0.0432(3) Uani 1 1 d . . . . .
H16 H 0.721532 0.564967 0.200918 0.052 Uiso 1 1 calc R U . . .
C17 C 0.72518(15) 0.53618(10) 0.07569(9) 0.0369(3) Uani 1 1 d . . . . .
C18 C 0.77982(15) 0.48068(10) 0.00788(9) 0.0379(3) Uani 1 1 d . . . . .
C19 C 0.65070(15) 0.59205(11) 0.04225(9) 0.0383(3) Uani 1 1 d . . . . .
C20 C 0.57709(16) 0.65817(12) 0.07946(10) 0.0418(3) Uani 1 1 d . . . . .
H20 H 0.540808 0.687564 0.045702 0.050 Uiso 1 1 calc R U . . .
C21 C 0.55155(15) 0.68547(11) 0.16316(9) 0.0373(3) Uani 1 1 d . . . . .
H21 H 0.585452 0.655330 0.197057 0.045 Uiso 1 1 calc R U . . .
C22 C 0.48009(15) 0.75352(11) 0.19931(9) 0.0372(3) Uani 1 1 d . . . . .
C23 C 0.4263(2) 0.80420(14) 0.14665(11) 0.0524(4) Uani 1 1 d . . . . .
H23A H 0.497985 0.819795 0.112737 0.063 Uiso 0.7 1 calc R U P D 1
H23B H 0.346610 0.761044 0.108277 0.063 Uiso 0.7 1 calc R U P D 1
H23C H 0.505030 0.848490 0.138329 0.063 Uiso 0.3 1 calc R U P E 2
H23D H 0.388547 0.757557 0.091630 0.063 Uiso 0.3 1 calc R U P E 2
C25 C 0.29508(18) 0.87706(13) 0.26209(10) 0.0449(4) Uani 1 1 d . . . . .
H25A H 0.276904 0.937319 0.296320 0.054 Uiso 0.7 1 calc R U P F 1
H25B H 0.206265 0.834434 0.235215 0.054 Uiso 0.7 1 calc R U P F 1
H25C H 0.195191 0.857435 0.261949 0.054 Uiso 0.3 1 calc R U P G 2
H25D H 0.320211 0.945714 0.288621 0.054 Uiso 0.3 1 calc R U P G 2
C26 C 0.36392(15) 0.83585(10) 0.31778(9) 0.0359(3) Uani 1 1 d . . . . .
C27 C 0.44751(14) 0.77424(10) 0.28305(9) 0.0335(3) Uani 1 1 d . . . . .
C24 C 0.3840(3) 0.89266(19) 0.19475(15) 0.0341(5) Uani 0.7 1 d . . P H 1
H24 H 0.470111 0.938344 0.224922 0.041 Uiso 0.7 1 calc R U P H 1
C28 C 0.3171(7) 0.9402(4) 0.1381(4) 0.0419(13) Uani 0.7 1 d D . P H 1
C29 C 0.4208(4) 0.9628(2) 0.0808(2) 0.0685(8) Uani 0.7 1 d D . P H 1
H29A H 0.506771 1.001158 0.113977 0.103 Uiso 0.7 1 calc R U P H 1
H29B H 0.384528 0.996872 0.049152 0.103 Uiso 0.7 1 calc R U P H 1
H29C H 0.437191 0.904658 0.042666 0.103 Uiso 0.7 1 calc R U P H 1
C30 C 0.2791(5) 1.0286(2) 0.19293(19) 0.0655(8) Uani 0.7 1 d D . P H 1
H30A H 0.206326 1.012083 0.224970 0.098 Uiso 0.7 1 calc R U P H 1
H30B H 0.247225 1.061146 0.158249 0.098 Uiso 0.7 1 calc R U P H 1
H30C H 0.359425 1.069486 0.230733 0.098 Uiso 0.7 1 calc R U P H 1
C31 C 0.1852(3) 0.8744(2) 0.0847(2) 0.0628(8) Uani 0.7 1 d D . P H 1
H31A H 0.207831 0.819118 0.045655 0.094 Uiso 0.7 1 calc R U P H 1
H31B H 0.142968 0.907073 0.053961 0.094 Uiso 0.7 1 calc R U P H 1
H31C H 0.121293 0.855376 0.120497 0.094 Uiso 0.7 1 calc R U P H 1
C24A C 0.3216(9) 0.8560(5) 0.1778(4) 0.0451(13) Uani 0.3 1 d . . P H 2
H24A H 0.240773 0.802643 0.153555 0.054 Uiso 0.3 1 calc R U P H 2
C28A C 0.2845(14) 0.9166(9) 0.1309(9) 0.042(3) Uani 0.3 1 d D . P H 2
C29A C 0.2819(12) 0.8708(7) 0.0356(4) 0.081(3) Uani 0.3 1 d D . P H 2
H29D H 0.375495 0.870958 0.021991 0.122 Uiso 0.3 1 calc R U P H 2
H29E H 0.240693 0.906218 0.007442 0.122 Uiso 0.3 1 calc R U P H 2
H29F H 0.228069 0.806460 0.017608 0.122 Uiso 0.3 1 calc R U P H 2
C30A C 0.3809(10) 1.0157(7) 0.1590(7) 0.086(3) Uani 0.3 1 d D . P H 2
H30D H 0.363173 1.052387 0.214007 0.130 Uiso 0.3 1 calc R U P H 2
H30E H 0.363824 1.046759 0.119579 0.130 Uiso 0.3 1 calc R U P H 2
H30F H 0.476196 1.010159 0.160941 0.130 Uiso 0.3 1 calc R U P H 2
C31A C 0.1370(8) 0.9329(7) 0.1434(5) 0.0699(19) Uani 0.3 1 d D . P H 2
H31D H 0.072878 0.872884 0.132866 0.105 Uiso 0.3 1 calc R U P H 2
H31E H 0.109817 0.962428 0.104897 0.105 Uiso 0.3 1 calc R U P H 2
H31F H 0.136124 0.973434 0.200329 0.105 Uiso 0.3 1 calc R U P H 2
C32 C 0.39506(15) 0.62973(10) 0.34861(8) 0.0350(3) Uani 1 1 d . . . . .
C33 C 0.28217(15) 0.50160(10) 0.35979(9) 0.0357(3) Uani 1 1 d . . . . .
C34 C 0.19156(15) 0.55791(10) 0.36290(8) 0.0336(3) Uani 1 1 d . . . . .
C35 C 0.26857(18) 0.40710(11) 0.36540(10) 0.0415(3) Uani 1 1 d . . . . .
C36 C 0.3767(2) 0.39028(14) 0.40921(12) 0.0580(5) Uani 1 1 d . . . . .
H36 H 0.456032 0.438510 0.433363 0.070 Uiso 1 1 calc R U . . .
C37 C 0.3675(4) 0.30296(18) 0.41712(15) 0.0813(8) Uani 1 1 d . . . . .
H37 H 0.439967 0.292537 0.447577 0.098 Uiso 1 1 calc R U . . .
C38 C 0.2540(4) 0.23155(18) 0.38107(18) 0.0869(9) Uani 1 1 d . . . . .
H38 H 0.248046 0.172641 0.387472 0.104 Uiso 1 1 calc R U . . .
C39 C 0.1480(3) 0.24602(15) 0.33524(18) 0.0788(8) Uani 1 1 d . . . . .
H39 H 0.070778 0.196512 0.309688 0.095 Uiso 1 1 calc R U . . .
C40 C 0.1550(2) 0.33375(13) 0.32671(13) 0.0555(4) Uani 1 1 d . . . . .
H40 H 0.083305 0.343194 0.294925 0.067 Uiso 1 1 calc R U . . .
C41 C 0.04573(15) 0.55533(11) 0.37452(8) 0.0360(3) Uani 1 1 d . . . . .
C42 C -0.03492(17) 0.48585(13) 0.39914(10) 0.0446(3) Uani 1 1 d . . . . .
H42 H 0.004135 0.439234 0.409239 0.054 Uiso 1 1 calc R U . . .
C43 C -0.17251(18) 0.48542(15) 0.40874(12) 0.0537(4) Uani 1 1 d . . . . .
H43 H -0.226674 0.437845 0.424470 0.064 Uiso 1 1 calc R U . . .
C44 C -0.23051(18) 0.55416(16) 0.39541(12) 0.0564(5) Uani 1 1 d . . . . .
H44 H -0.324130 0.553113 0.401409 0.068 Uiso 1 1 calc R U . . .
C45 C -0.15054(19) 0.62458(15) 0.37320(12) 0.0536(4) Uani 1 1 d . . . . .
H45 H -0.189550 0.672291 0.365318 0.064 Uiso 1 1 calc R U . . .
C46 C -0.01300(17) 0.62554(12) 0.36240(10) 0.0448(3) Uani 1 1 d . . . . .
H46 H 0.040568 0.673529 0.346907 0.054 Uiso 1 1 calc R U . . .
C47 C 0.33928(15) 0.85836(11) 0.40245(9) 0.0370(3) Uani 1 1 d . . . . .
H47 H 0.376096 0.825432 0.432607 0.044 Uiso 1 1 calc R U . . .
C48 C 0.26814(17) 0.92244(11) 0.44550(9) 0.0399(3) Uani 1 1 d . . . . .
H48 H 0.226008 0.953871 0.416053 0.048 Uiso 1 1 calc R U . . .
C49 C 0.25402(16) 0.94433(11) 0.53137(9) 0.0377(3) Uani 1 1 d . . . . .
C50 C 0.20024(16) 1.01707(11) 0.57974(9) 0.0395(3) Uani 1 1 d . . . . .
C51 C 0.20471(17) 1.01650(11) 0.66351(10) 0.0424(3) Uani 1 1 d . . . . .
C52 C 0.29171(18) 0.89100(11) 0.58644(9) 0.0417(3) Uani 1 1 d . . . . .
C53 C 0.2023(2) 0.79231(13) 0.56118(12) 0.0565(4) Uani 1 1 d . . . . .
H53A H 0.219092 0.764820 0.603371 0.085 Uiso 1 1 calc R U . . .
H53B H 0.224597 0.754076 0.508019 0.085 Uiso 1 1 calc R U . . .
H53C H 0.105867 0.794814 0.555964 0.085 Uiso 1 1 calc R U . . .
C54 C 0.4454(2) 0.89619(15) 0.60091(11) 0.0554(4) Uani 1 1 d . . . . .
H54A H 0.496395 0.960529 0.613024 0.083 Uiso 1 1 calc R U . . .
H54B H 0.474078 0.855467 0.551205 0.083 Uiso 1 1 calc R U . . .
H54C H 0.463690 0.875873 0.647737 0.083 Uiso 1 1 calc R U . . .
C55 C 0.14778(18) 1.08043(12) 0.54871(10) 0.0444(3) Uani 1 1 d . . . . .
C56 C 0.1687(2) 1.07615(13) 0.73499(11) 0.0502(4) Uani 1 1 d . . . . .
C57 C 0.1155(2) 1.15513(14) 0.73623(11) 0.0536(4) Uani 1 1 d . . . . .
C58 C 0.1898(3) 1.06097(18) 0.81267(13) 0.0711(6) Uani 1 1 d . . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 S1 C27 102.83(6) . . ?
C32 O1 C34 105.13(11) . . ?
C51 O2 C52 110.44(11) . . ?
C9 N1 C19 110.66(13) . . ?
C9 N1 C8A 123.85(12) . . ?
C19 N1 C8A 125.28(13) . . ?
C9 N1 C8 123.85(12) . . ?
C19 N1 C8 125.28(13) . . ?
C32 N2 C33 105.19(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 114.8(2) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
C4A C3 C2 113.81(17) . . ?
C4 C3 C2 113.81(17) . . ?
C4 C3 H3AA 108.8 . . ?
C2 C3 H3AA 108.8 . . ?
C4 C3 H3AB 108.8 . . ?
C2 C3 H3AB 108.8 . . ?
H3AA C3 H3AB 107.7 . . ?
C4A C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4A C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C5 108.3(2) . . ?
C3 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C6 C5 C4 112.6(3) . . ?
C6 C5 C8 111.2(3) . . ?
C4 C5 C8 102.2(3) . . ?
C6 C5 H5 110.2 . . ?
C4 C5 H5 110.2 . . ?
C8 C5 H5 110.2 . . ?
C7 C6 C5 114.1(4) . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C5 114.26(18) . . ?
N1 C8 H8A 108.7 . . ?
C5 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C5 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C3 C4A C5A 125.6(3) . . ?
C3 C4A H4AA 105.9 . . ?
C5A C4A H4AA 105.9 . . ?
C3 C4A H4AB 105.9 . . ?
C5A C4A H4AB 105.9 . . ?
H4AA C4A H4AB 106.2 . . ?
C8A C5A C6A 112.6(4) . . ?
C8A C5A C4A 111.6(4) . . ?
C6A C5A C4A 104.1(4) . . ?
C8A C5A H5A 109.4 . . ?
C6A C5A H5A 109.4 . . ?
C4A C5A H5A 109.4 . . ?
C7A C6A C5A 113.6(7) . . ?
C7A C6A H6AA 108.8 . . ?
C5A C6A H6AA 108.8 . . ?
C7A C6A H6AB 108.8 . . ?
C5A C6A H6AB 108.8 . . ?
H6AA C6A H6AB 107.7 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5A C8A N1 117.4(3) . . ?
C5A C8A H8AA 107.9 . . ?
N1 C8A H8AA 107.9 . . ?
C5A C8A H8AB 107.9 . . ?
N1 C8A H8AB 107.9 . . ?
H8AA C8A H8AB 107.2 . . ?
C10 C9 N1 133.07(15) . . ?
C10 C9 C18 120.02(15) . . ?
N1 C9 C18 106.91(12) . . ?
C9 C10 C11 117.01(16) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 H10 121.5 . . ?
C12 C11 C10 123.38(15) . . ?
C12 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C11 C12 C13 119.96(16) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C18 C13 C14 114.94(15) . . ?
C18 C13 C12 115.85(16) . . ?
C14 C13 C12 129.20(16) . . ?
C15 C14 C13 120.29(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 123.09(16) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 118.10(15) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C16 C17 C18 117.57(15) . . ?
C16 C17 C19 136.59(14) . . ?
C18 C17 C19 105.83(13) . . ?
C13 C18 C9 123.78(14) . . ?
C13 C18 C17 125.94(15) . . ?
C9 C18 C17 110.26(14) . . ?
C20 C19 N1 121.75(14) . . ?
C20 C19 C17 131.92(14) . . ?
N1 C19 C17 106.33(13) . . ?
C19 C20 C21 125.75(15) . . ?
C19 C20 H20 117.1 . . ?
C21 C20 H20 117.1 . . ?
C22 C21 C20 124.54(14) . . ?
C22 C21 H21 117.7 . . ?
C20 C21 H21 117.7 . . ?
C21 C22 C27 122.69(13) . . ?
C21 C22 C23 118.89(13) . . ?
C27 C22 C23 118.31(13) . . ?
C24A C23 C22 117.8(3) . . ?
C24 C23 C22 115.07(15) . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C24A C23 H23C 107.9 . . ?
C22 C23 H23C 107.9 . . ?
C24A C23 H23D 107.9 . . ?
C22 C23 H23D 107.9 . . ?
H23C C23 H23D 107.2 . . ?
C24A C25 C26 119.8(3) . . ?
C26 C25 C24 112.08(14) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C24A C25 H25C 107.4 . . ?
C26 C25 H25C 107.4 . . ?
C24A C25 H25D 107.4 . . ?
C26 C25 H25D 107.4 . . ?
H25C C25 H25D 106.9 . . ?
C27 C26 C47 121.83(13) . . ?
C27 C26 C25 118.43(13) . . ?
C47 C26 C25 119.72(13) . . ?
C26 C27 C22 123.38(13) . . ?
C26 C27 S1 119.61(11) . . ?
C22 C27 S1 116.92(11) . . ?
C23 C24 C25 110.84(19) . . ?
C23 C24 C28 114.1(3) . . ?
C25 C24 C28 113.0(3) . . ?
C23 C24 H24 106.0 . . ?
C25 C24 H24 106.0 . . ?
C28 C24 H24 106.0 . . ?
C30 C28 C29 110.8(4) . . ?
C30 C28 C31 107.7(5) . . ?
C29 C28 C31 108.9(4) . . ?
C30 C28 C24 109.6(4) . . ?
C29 C28 C24 108.5(4) . . ?
C31 C28 C24 111.4(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C24A C23 120.7(5) . . ?
C25 C24A C28A 118.5(7) . . ?
C23 C24A C28A 116.7(6) . . ?
C25 C24A H24A 96.8 . . ?
C23 C24A H24A 96.8 . . ?
C28A C24A H24A 96.8 . . ?
C24A C28A C29A 112.5(10) . . ?
C24A C28A C30A 113.4(10) . . ?
C29A C28A C30A 108.3(10) . . ?
C24A C28A C31A 111.5(9) . . ?
C29A C28A C31A 104.9(10) . . ?
C30A C28A C31A 105.7(10) . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C28A C31A H31D 109.5 . . ?
C28A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C28A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N2 C32 O1 114.13(13) . . ?
N2 C32 S1 124.47(11) . . ?
O1 C32 S1 121.11(11) . . ?
C34 C33 N2 108.53(13) . . ?
C34 C33 C35 133.27(14) . . ?
N2 C33 C35 118.19(13) . . ?
C33 C34 O1 107.02(12) . . ?
C33 C34 C41 137.98(14) . . ?
O1 C34 C41 114.95(12) . . ?
C40 C35 C36 119.13(17) . . ?
C40 C35 C33 122.62(16) . . ?
C36 C35 C33 118.21(16) . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 119.7(2) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C46 C41 C42 119.02(14) . . ?
C46 C41 C34 119.04(14) . . ?
C42 C41 C34 121.92(14) . . ?
C43 C42 C41 120.15(16) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.53(18) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.71(16) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.54(17) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.02(17) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C48 C47 C26 127.56(14) . . ?
C48 C47 H47 116.2 . . ?
C26 C47 H47 116.2 . . ?
C47 C48 C49 124.10(14) . . ?
C47 C48 H48 117.9 . . ?
C49 C48 H48 117.9 . . ?
C50 C49 C48 125.99(14) . . ?
C50 C49 C52 107.68(12) . . ?
C48 C49 C52 126.31(13) . . ?
C49 C50 C55 124.04(14) . . ?
C49 C50 C51 109.15(13) . . ?
C55 C50 C51 126.80(14) . . ?
O2 C51 C56 118.68(15) . . ?
O2 C51 C50 109.89(13) . . ?
C56 C51 C50 131.42(16) . . ?
O2 C52 C49 102.81(11) . . ?
O2 C52 C53 106.83(13) . . ?
C49 C52 C53 112.41(14) . . ?
O2 C52 C54 104.79(13) . . ?
C49 C52 C54 114.62(14) . . ?
C53 C52 C54 114.07(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 C50 175.98(19) . . ?
C51 C56 C57 122.89(16) . . ?
C51 C56 C58 119.59(17) . . ?
C57 C56 C58 117.49(16) . . ?
N4 C57 C56 177.6(2) . . ?
N5 C58 C56 179.6(3) . . ?
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 C32 1.7440(15) . ?
S1 C27 1.8034(14) . ?
O1 C32 1.3449(17) . ?
O1 C34 1.3899(18) . ?
O2 C51 1.335(2) . ?
O2 C52 1.4761(17) . ?
N1 C9 1.390(2) . ?
N1 C19 1.3926(19) . ?
N1 C8A 1.458(2) . ?
N1 C8 1.458(2) . ?
N2 C32 1.2935(19) . ?
N2 C33 1.399(2) . ?
N3 C55 1.143(2) . ?
N4 C57 1.147(3) . ?
N5 C58 1.135(3) . ?
C1 C2 1.499(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.510(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4A 1.502(3) . ?
C3 C4 1.502(3) . ?
C3 H3AA 0.9800 . ?
C3 H3AB 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.575(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.519(5) . ?
C5 C8 1.602(4) . ?
C5 H5 0.9900 . ?
C6 C7 1.509(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C4A C5A 1.559(7) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C5A C8A 1.428(6) . ?
C5A C6A 1.528(7) . ?
C5A H5A 0.9900 . ?
C6A C7A 1.524(16) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A H7AC 0.9700 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C9 C10 1.376(2) . ?
C9 C18 1.400(2) . ?
C10 C11 1.417(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.371(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.427(2) . ?
C12 H12 0.9400 . ?
C13 C18 1.394(2) . ?
C13 C14 1.410(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.404(2) . ?
C15 H15 0.9400 . ?
C16 C17 1.388(2) . ?
C16 H16 0.9400 . ?
C17 C18 1.401(2) . ?
C17 C19 1.468(2) . ?
C19 C20 1.378(2) . ?
C20 C21 1.401(2) . ?
C20 H20 0.9400 . ?
C21 C22 1.380(2) . ?
C21 H21 0.9400 . ?
C22 C27 1.425(2) . ?
C22 C23 1.511(2) . ?
C23 C24A 1.453(7) . ?
C23 C24 1.497(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C25 C24A 1.416(6) . ?
C25 C26 1.511(2) . ?
C25 C24 1.531(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C26 C27 1.393(2) . ?
C26 C47 1.416(2) . ?
C24 C28 1.584(7) . ?
C24 H24 0.9900 . ?
C28 C30 1.512(7) . ?
C28 C29 1.520(6) . ?
C28 C31 1.531(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C24A C28A 1.498(19) . ?
C24A H24A 0.9900 . ?
C28A C29A 1.543(14) . ?
C28A C30A 1.544(11) . ?
C28A C31A 1.551(14) . ?
C29A H29D 0.9700 . ?
C29A H29E 0.9700 . ?
C29A H29F 0.9700 . ?
C30A H30D 0.9700 . ?
C30A H30E 0.9700 . ?
C30A H30F 0.9700 . ?
C31A H31D 0.9700 . ?
C31A H31E 0.9700 . ?
C31A H31F 0.9700 . ?
C33 C34 1.363(2) . ?
C33 C35 1.471(2) . ?
C34 C41 1.469(2) . ?
C35 C40 1.390(3) . ?
C35 C36 1.397(3) . ?
C36 C37 1.382(3) . ?
C36 H36 0.9400 . ?
C37 C38 1.367(5) . ?
C37 H37 0.9400 . ?
C38 C39 1.381(5) . ?
C38 H38 0.9400 . ?
C39 C40 1.395(3) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 C46 1.394(2) . ?
C41 C42 1.395(2) . ?
C42 C43 1.386(2) . ?
C42 H42 0.9400 . ?
C43 C44 1.378(3) . ?
C43 H43 0.9400 . ?
C44 C45 1.380(3) . ?
C44 H44 0.9400 . ?
C45 C46 1.388(2) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 C48 1.368(2) . ?
C47 H47 0.9400 . ?
C48 C49 1.412(2) . ?
C48 H48 0.9400 . ?
C49 C50 1.379(2) . ?
C49 C52 1.514(2) . ?
C50 C55 1.422(2) . ?
C50 C51 1.430(2) . ?
C51 C56 1.379(2) . ?
C52 C53 1.514(3) . ?
C52 C54 1.522(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C56 C57 1.417(3) . ?
C56 C58 1.431(3) . ?
