#------------------------------------------------------------------------------
#$Date: 2022-02-09 00:52:49 +0200 (Wed, 09 Feb 2022) $
#$Revision: 272855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129682.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_7129682
loop_
_publ_author_name
'KHURANA, RAMAN'
'Yang, Feihu'
'Khurana, Rishu'
'Liu, Junqiu'
'Keinan, Ehud'
'Reany, Ofer'
_publ_section_title
;
   semiaza-‎Bambusurils are ‎Anion-Specific
 ‎Transmembrane Transporters ‎
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00144F
_journal_year                    2022
_chemical_formula_moiety         'C42 H60 N24 O6 S6, C8 H20 N, 2(C2 H3 N), Cl'
_chemical_formula_sum            'C54 H86 Cl N27 O6 S6'
_chemical_formula_weight         1437.30
_chemical_name_common            'Keinan185b (Raman)'
_chemical_name_systematic        'semithio-BU[6] chloride complex'
_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
;
2021-09-24 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                96.214(3)
_cell_angle_beta                 102.703(4)
_cell_angle_gamma                95.675(5)
_cell_formula_units_Z            1
_cell_length_a                   10.051(2)
_cell_length_b                   13.150(3)
_cell_length_c                   13.719(3)
_cell_measurement_reflns_used    6178
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.183
_cell_measurement_theta_min      1.535
_cell_volume                     1744.3(7)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16517
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.183
_diffrn_reflns_theta_max         25.183
_diffrn_reflns_theta_min         1.535
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1122P)²+0.2657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3863
_reflns_number_total             6178
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00144f2.cif
_cod_data_source_block           Keinan185b
_cod_database_code               7129682
_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.
;
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.965
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
Cl1 Cl 0.500000 0.500000 0.500000 0.0495(4) Uani 1 2 d S . P . .
S1 S 0.82815(15) 0.89672(11) 0.26894(12) 0.0946(5) Uani 1 1 d . . . . .
S2 S 0.30854(18) 0.77295(12) 0.92326(12) 0.1081(6) Uani 1 1 d . . . . .
S3 S 1.20350(9) 0.48402(10) 0.62597(8) 0.0683(4) Uani 1 1 d . . . . .
O1 O 0.3111(3) 0.8652(2) 0.4627(2) 0.0615(7) Uani 1 1 d . . . . .
O2 O 0.8106(3) 0.8237(2) 0.7115(2) 0.0608(7) Uani 1 1 d . . . . .
O3 O 0.7103(3) 0.4473(2) 0.85485(18) 0.0591(7) Uani 1 1 d . . . . .
N1 N 0.7395(3) 0.8469(2) 0.4294(3) 0.0556(8) Uani 1 1 d . . . . .
N2 N 0.6110(3) 0.7681(3) 0.2840(2) 0.0613(9) Uani 1 1 d . . . . .
N3 N 0.4099(3) 0.7669(2) 0.3557(2) 0.0509(8) Uani 1 1 d . . . . .
N4 N 0.5396(3) 0.8437(2) 0.5010(2) 0.0470(7) Uani 1 1 d . . . . .
N5 N 0.3752(3) 0.7829(2) 0.7455(3) 0.0622(9) Uani 1 1 d . . . . .
N6 N 0.4808(3) 0.6740(2) 0.8360(2) 0.0541(8) Uani 1 1 d . . . . .
N7 N 0.6751(3) 0.6957(2) 0.7572(2) 0.0480(7) Uani 1 1 d . . . . .
N8 N 0.5749(3) 0.8141(2) 0.6749(2) 0.0477(7) Uani 1 1 d . . . . .
N9 N 0.9508(3) 0.3922(3) 0.6214(2) 0.0581(9) Uani 1 1 d . . . . .
N10 N 0.9742(3) 0.5605(2) 0.6534(2) 0.0532(8) Uani 1 1 d . . . . .
N13 N 0.7961(3) 0.5461(2) 0.7487(2) 0.0485(7) Uani 1 1 d . . . . .
N14 N 0.7664(3) 0.3770(2) 0.7101(2) 0.0483(7) Uani 1 1 d . . . . .
C1 C 0.7235(4) 0.8373(3) 0.3285(4) 0.0608(11) Uani 1 1 d . . . . .
C2 C 0.5418(3) 0.7294(3) 0.3570(3) 0.0458(8) Uani 1 1 d . . . . .
H2 H 0.535245 0.652599 0.353296 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6327(3) 0.7853(3) 0.4588(3) 0.0458(9) Uani 1 1 d . . . . .
H3 H 0.670979 0.735167 0.503933 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4102(4) 0.8291(3) 0.4423(3) 0.0466(9) Uani 1 1 d . . . . .
C5 C 0.8478(4) 0.9130(3) 0.5004(4) 0.0713(12) Uani 1 1 d . . . . .
H5A H 0.929560 0.920441 0.472532 0.107 Uiso 1 1 calc R U . . .
H5B H 0.869843 0.882946 0.563400 0.107 Uiso 1 1 calc R U . . .
H5C H 0.818178 0.980908 0.513682 0.107 Uiso 1 1 calc R U . . .
C6 C 0.5768(6) 0.7235(5) 0.1797(3) 0.0972(17) Uani 1 1 d . . . . .
H6A H 0.503802 0.757753 0.141811 0.146 Uiso 1 1 calc R U . . .
H6B H 0.545052 0.649747 0.174377 0.146 Uiso 1 1 calc R U . . .
H6C H 0.658394 0.732531 0.151833 0.146 Uiso 1 1 calc R U . . .
C7 C 0.2838(4) 0.7278(3) 0.2826(3) 0.0559(10) Uani 1 1 d . . . . .
H7A H 0.299050 0.731378 0.214094 0.067 Uiso 1 1 calc R U . . .
H7B H 0.212680 0.772504 0.291794 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5666(4) 0.8892(3) 0.6056(3) 0.0503(9) Uani 1 1 d . . . . .
H8A H 0.654272 0.935964 0.622355 0.060 Uiso 1 1 calc R U . . .
H8B H 0.492590 0.931286 0.614429 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3905(4) 0.7431(3) 0.8327(3) 0.0640(11) Uani 1 1 d . . . . .
C10 C 0.5301(3) 0.6615(3) 0.7436(3) 0.0452(8) Uani 1 1 d . . . . .
H10 H 0.503937 0.589767 0.707103 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4607(3) 0.7413(3) 0.6818(3) 0.0465(9) Uani 1 1 d . . . . .
H11 H 0.405157 0.708872 0.613847 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6987(4) 0.7811(3) 0.7143(3) 0.0480(9) Uani 1 1 d . . . . .
C13 C 0.2958(5) 0.8656(4) 0.7187(4) 0.0860(16) Uani 1 1 d . . . . .
H13A H 0.216317 0.862068 0.749259 0.129 Uiso 1 1 calc R U . . .
H13B H 0.263856 0.858999 0.645157 0.129 Uiso 1 1 calc R U . . .
H13C H 0.353234 0.932011 0.743361 0.129 Uiso 1 1 calc R U . . .
C14 C 0.5021(5) 0.6029(4) 0.9085(4) 0.0880(16) Uani 1 1 d . . . . .
H14A H 0.593983 0.621135 0.953150 0.132 Uiso 1 1 calc R U . . .
H14B H 0.494366 0.532816 0.873424 0.132 Uiso 1 1 calc R U . . .
H14C H 0.432654 0.606166 0.948531 0.132 Uiso 1 1 calc R U . . .
C15 C 0.7879(4) 0.6430(3) 0.8037(3) 0.0529(9) Uani 1 1 d . . . . .
H15A H 0.875300 0.688264 0.811309 0.064 Uiso 1 1 calc R U . . .
H15B H 0.778046 0.631594 0.872033 0.064 Uiso 1 1 calc R U . . .
C16 C 1.0395(4) 0.4788(3) 0.6344(3) 0.0531(10) Uani 1 1 d . . . . .
C17 C 0.8297(3) 0.5304(3) 0.6507(3) 0.0456(9) Uani 1 1 d . . . . .
H17 H 0.767260 0.562527 0.598817 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8126(3) 0.4128(3) 0.6263(3) 0.0476(9) Uani 1 1 d . . . . .
H18 H 0.744662 0.387949 0.560876 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7533(3) 0.4561(3) 0.7792(3) 0.0473(9) Uani 1 1 d . . . . .
C20 C 0.9859(5) 0.2894(4) 0.6047(5) 0.0940(17) Uani 1 1 d . . . . .
H20A H 1.065291 0.290880 0.574108 0.141 Uiso 1 1 calc R U . . .
H20B H 0.907539 0.245141 0.559427 0.141 Uiso 1 1 calc R U . . .
H20C H 1.008667 0.262094 0.669228 0.141 Uiso 1 1 calc R U . . .
C21 C 1.0318(5) 0.6645(4) 0.6593(4) 0.0898(16) Uani 1 1 d . . . . .
H21A H 1.078344 0.690816 0.729302 0.135 Uiso 1 1 calc R U . . .
H21B H 0.958609 0.706214 0.635772 0.135 Uiso 1 1 calc R U . . .
H21C H 1.098332 0.668244 0.616765 0.135 Uiso 1 1 calc R U . . .
N11 N 0.9599(8) 0.6723(5) 1.0682(5) 0.145(2) Uani 1 1 d . . . . .
C22 C 0.9197(6) 0.5940(5) 1.0823(4) 0.0839(15) Uani 1 1 d . . . . .
C23 C 0.8702(6) 0.4951(5) 1.0973(4) 0.0940(16) Uani 1 1 d . . . . .
H23A H 0.797137 0.464176 1.038715 0.141 Uiso 1 1 calc R U . . .
H23B H 0.833360 0.499591 1.157858 0.141 Uiso 1 1 calc R U . . .
H23C H 0.945269 0.452260 1.105681 0.141 Uiso 1 1 calc R U . . .
N12 N 1.000000 1.000000 1.000000 0.0736(15) Uani 1 2 d S . P . .
C24 C 0.9602(11) 0.9933(7) 0.8795(6) 0.080(3) Uani 0.5 1 d . . P A 1
H24A H 1.045362 1.002994 0.854818 0.096 Uiso 1 1 calc R U . A 1
H24B H 0.911935 0.923727 0.850237 0.096 Uiso 1 1 calc R U . A 1
C24A C 1.0760(12) 0.9149(8) 1.0202(8) 0.089(3) Uani 0.5 1 d . . P A 2
C25 C 0.8728(8) 1.0702(5) 0.8453(5) 0.129(2) Uani 1 1 d . . . . .
H25A H 0.777743 1.046912 0.847026 0.194 Uiso 1 1 calc R U . A 1
H25B H 0.877002 1.079811 0.776127 0.194 Uiso 1 1 calc R U . A 1
H25C H 0.904641 1.135696 0.889565 0.194 Uiso 1 1 calc R U . A 1
C26 C 0.8561(11) 0.9891(8) 1.0303(7) 0.087(3) Uani 0.5 1 d . . P A 1
H26A H 0.871058 0.995647 1.104625 0.105 Uiso 0.5 1 calc R U P A 1
H26B H 0.803157 1.044806 1.006352 0.105 Uiso 0.5 1 calc R U P A 1
C26A C 0.9343(14) 0.8926(7) 0.9613(7) 0.093(4) Uani 0.5 1 d . . P A 2
H26C H 0.987965 0.842718 0.996708 0.112 Uiso 0.5 1 calc R U P A 2
H26D H 0.928896 0.877275 0.888181 0.112 Uiso 0.5 1 calc R U P A 2
C27 C 0.7755(9) 0.8847(6) 0.9834(5) 0.142(3) Uani 1 1 d . . . . .
H27A H 0.761793 0.878219 0.909958 0.213 Uiso 0.5 1 calc R U P A 1
H27B H 0.685926 0.878892 1.001043 0.213 Uiso 0.5 1 calc R U P A 1
H27C H 0.826790 0.829794 1.009095 0.213 Uiso 0.5 1 calc R U P A 1
H27D H 0.782489 0.901210 1.055922 0.213 Uiso 0.5 1 calc R U P A 2
H27E H 0.728290 0.814607 0.960067 0.213 Uiso 0.5 1 calc R U P A 2
H27F H 0.723273 0.933774 0.947188 0.213 Uiso 0.5 1 calc R U P A 2
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'
Cl Cl 0.1484 0.1585 '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
C1 N1 C5 124.5(3) . . ?
C1 N1 C3 112.4(3) . . ?
C5 N1 C3 123.0(3) . . ?
C1 N2 C6 124.8(4) . . ?
C1 N2 C2 112.1(3) . . ?
C6 N2 C2 122.2(4) . . ?
C4 N3 C7 121.4(3) . . ?
C4 N3 C2 112.8(3) . . ?
C7 N3 C2 124.6(3) . . ?
C4 N4 C3 113.0(3) . . ?
C4 N4 C8 120.7(3) . . ?
C3 N4 C8 124.2(3) . . ?
C9 N5 C13 125.6(3) . . ?
C9 N5 C11 112.6(3) . . ?
C13 N5 C11 121.5(3) . . ?
C9 N6 C14 124.6(3) . . ?
C9 N6 C10 111.7(3) . . ?
C14 N6 C10 122.1(3) . . ?
C12 N7 C10 112.7(3) . . ?
C12 N7 C15 120.9(3) . . ?
C10 N7 C15 126.2(3) . . ?
C12 N8 C8 120.5(3) . . ?
C12 N8 C11 111.3(3) . . ?
C8 N8 C11 124.6(3) . . ?
C16 N9 C20 124.7(3) . . ?
C16 N9 C18 112.8(3) . . ?
C20 N9 C18 122.5(3) . . ?
C16 N10 C21 124.1(3) . . ?
C16 N10 C17 112.2(3) . . ?
C21 N10 C17 123.0(3) . . ?
C19 N13 C15 120.8(3) . . ?
C19 N13 C17 112.4(3) . . ?
C15 N13 C17 126.2(3) . . ?
C19 N14 C18 112.6(3) . . ?
C19 N14 C7 120.4(3) . 2_666 ?
C18 N14 C7 126.3(3) . 2_666 ?
N1 C1 N2 109.1(3) . . ?
N1 C1 S1 125.2(4) . . ?
N2 C1 S1 125.6(4) . . ?
N2 C2 N3 113.9(3) . . ?
N2 C2 C3 102.7(3) . . ?
N3 C2 C3 102.3(3) . . ?
N2 C2 H2 112.3 . . ?
N3 C2 H2 112.3 . . ?
C3 C2 H2 112.3 . . ?
N1 C3 N4 114.5(3) . . ?
N1 C3 C2 103.6(3) . . ?
N4 C3 C2 103.6(3) . . ?
N1 C3 H3 111.5 . . ?
N4 C3 H3 111.5 . . ?
C2 C3 H3 111.5 . . ?
O1 C4 N4 126.1(3) . . ?
O1 C4 N3 125.7(3) . . ?
N4 C4 N3 108.2(3) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N14 113.3(3) . 2_666 ?
N3 C7 H7A 108.9 . . ?
N14 C7 H7A 108.9 2_666 . ?
N3 C7 H7B 108.9 . . ?
N14 C7 H7B 108.9 2_666 . ?
H7A C7 H7B 107.7 . . ?
N8 C8 N4 113.3(3) . . ?
N8 C8 H8A 108.9 . . ?
N4 C8 H8A 108.9 . . ?
N8 C8 H8B 108.9 . . ?
N4 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N5 C9 N6 109.7(3) . . ?
N5 C9 S2 125.6(3) . . ?
N6 C9 S2 124.7(3) . . ?
N7 C10 N6 114.2(3) . . ?
N7 C10 C11 103.0(3) . . ?
N6 C10 C11 103.4(3) . . ?
N7 C10 H10 111.9 . . ?
N6 C10 H10 111.9 . . ?
C11 C10 H10 111.9 . . ?
N8 C11 N5 113.8(3) . . ?
N8 C11 C10 103.7(3) . . ?
N5 C11 C10 102.4(3) . . ?
N8 C11 H11 112.1 . . ?
N5 C11 H11 112.1 . . ?
C10 C11 H11 112.1 . . ?
O2 C12 N7 126.2(3) . . ?
O2 C12 N8 124.9(3) . . ?
N7 C12 N8 108.8(3) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N13 C15 N7 114.3(3) . . ?
N13 C15 H15A 108.7 . . ?
N7 C15 H15A 108.7 . . ?
N13 C15 H15B 108.7 . . ?
N7 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N10 C16 N9 108.9(3) . . ?
N10 C16 S3 125.6(3) . . ?
N9 C16 S3 125.5(3) . . ?
N13 C17 N10 114.0(3) . . ?
N13 C17 C18 103.0(3) . . ?
N10 C17 C18 103.4(3) . . ?
N13 C17 H17 111.9 . . ?
N10 C17 H17 111.9 . . ?
C18 C17 H17 111.9 . . ?
N14 C18 N9 114.5(3) . . ?
N14 C18 C17 103.8(3) . . ?
N9 C18 C17 102.7(3) . . ?
N14 C18 H18 111.7 . . ?
N9 C18 H18 111.7 . . ?
C17 C18 H18 111.7 . . ?
O3 C19 N13 126.1(3) . . ?
O3 C19 N14 126.0(4) . . ?
N13 C19 N14 107.9(3) . . ?
N9 C20 H20A 109.5 . . ?
N9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N10 C21 H21A 109.5 . . ?
N10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N11 C22 C23 178.3(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24A N12 C24A 180.0 2_777 . ?
C24A N12 C26A 59.9(7) 2_777 2_777 ?
C24A N12 C26A 120.1(7) . 2_777 ?
C24A N12 C26A 120.1(7) 2_777 . ?
C24A N12 C26A 59.9(7) . . ?
C26A N12 C26A 180.0 2_777 . ?
C26 N12 C26 180.0 . 2_777 ?
C26 N12 C24 104.2(5) . . ?
C26 N12 C24 75.8(5) 2_777 . ?
C26 N12 C24 75.8(5) . 2_777 ?
C26 N12 C24 104.2(5) 2_777 2_777 ?
C24 N12 C24 180.0 . 2_777 ?
C25 C24 N12 112.4(6) . . ?
C25 C24 H24A 109.1 . . ?
N12 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
N12 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
N12 C24A C25 103.6(6) . 2_777 ?
C24 C25 C24A 68.8(5) . 2_777 ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N12 109.7(7) . . ?
C27 C26 C24 123.8(7) . 2_777 ?
N12 C26 C24 52.4(4) . 2_777 ?
C27 C26 H26A 109.7 . . ?
N12 C26 H26A 109.7 . . ?
C24 C26 H26A 57.3 2_777 . ?
C27 C26 H26B 109.7 . . ?
N12 C26 H26B 109.7 . . ?
C24 C26 H26B 126.4 2_777 . ?
H26A C26 H26B 108.2 . . ?
N12 C26A C27 106.4(7) . . ?
N12 C26A H26C 110.5 . . ?
C27 C26A H26C 110.5 . . ?
N12 C26A H26D 110.5 . . ?
C27 C26A H26D 110.4 . . ?
H26C C26A H26D 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26A C27 H27D 109.5 . . ?
C26A C27 H27E 109.5 . . ?
H27D C27 H27E 109.5 . . ?
C26A C27 H27F 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
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 C1 1.655(4) . ?
S2 C9 1.669(4) . ?
S3 C16 1.673(3) . ?
O1 C4 1.218(4) . ?
O2 C12 1.216(4) . ?
O3 C19 1.220(4) . ?
N1 C1 1.349(5) . ?
N1 C5 1.433(5) . ?
N1 C3 1.434(4) . ?
N2 C1 1.360(5) . ?
N2 C6 1.440(5) . ?
N2 C2 1.446(4) . ?
N3 C4 1.366(4) . ?
N3 C7 1.441(5) . ?
N3 C2 1.457(4) . ?
N4 C4 1.354(4) . ?
N4 C3 1.444(4) . ?
N4 C8 1.450(4) . ?
N5 C9 1.341(5) . ?
N5 C13 1.445(5) . ?
N5 C11 1.456(4) . ?
N6 C9 1.344(5) . ?
N6 C14 1.435(5) . ?
N6 C10 1.459(4) . ?
N7 C12 1.348(5) . ?
N7 C10 1.447(4) . ?
N7 C15 1.451(4) . ?
N8 C12 1.375(4) . ?
N8 C8 1.439(4) . ?
N8 C11 1.446(4) . ?
N9 C16 1.345(5) . ?
N9 C20 1.437(5) . ?
N9 C18 1.455(4) . ?
N10 C16 1.345(5) . ?
N10 C21 1.418(5) . ?
N10 C17 1.458(4) . ?
N13 C19 1.360(5) . ?
N13 C15 1.427(5) . ?
N13 C17 1.455(4) . ?
N14 C19 1.366(4) . ?
N14 C18 1.438(4) . ?
N14 C7 1.442(5) 2_666 ?
C2 C3 1.553(5) . ?
C2 H2 1.0000 . ?
C3 H3 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C11 1.544(5) . ?
C10 H10 1.0000 . ?
C11 H11 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 C18 1.532(5) . ?
C17 H17 1.0000 . ?
C18 H18 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N11 C22 1.121(7) . ?
C22 C23 1.398(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N12 C24A 1.434(9) 2_777 ?
N12 C24A 1.434(9) . ?
N12 C26A 1.488(9) 2_777 ?
N12 C26A 1.488(9) . ?
N12 C26 1.588(10) . ?
N12 C26 1.588(10) 2_777 ?
N12 C24 1.603(8) . ?
N12 C24 1.603(8) 2_777 ?
C24 C25 1.453(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24A C25 1.787(13) 2_777 ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.521(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26A C27 1.685(15) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
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
C5 N1 C1 N2 179.8(3) . . . . ?
C3 N1 C1 N2 -2.0(4) . . . . ?
C5 N1 C1 S1 2.1(5) . . . . ?
C3 N1 C1 S1 -179.6(3) . . . . ?
C6 N2 C1 N1 -167.5(4) . . . . ?
C2 N2 C1 N1 1.9(4) . . . . ?
C6 N2 C1 S1 10.1(6) . . . . ?
C2 N2 C1 S1 179.5(3) . . . . ?
C1 N2 C2 N3 108.8(4) . . . . ?
C6 N2 C2 N3 -81.4(5) . . . . ?
C1 N2 C2 C3 -1.0(4) . . . . ?
C6 N2 C2 C3 168.7(4) . . . . ?
C4 N3 C2 N2 -113.9(3) . . . . ?
C7 N3 C2 N2 78.5(4) . . . . ?
C4 N3 C2 C3 -3.8(4) . . . . ?
C7 N3 C2 C3 -171.5(3) . . . . ?
C1 N1 C3 N4 -110.8(3) . . . . ?
C5 N1 C3 N4 67.5(4) . . . . ?
C1 N1 C3 C2 1.3(4) . . . . ?
C5 N1 C3 C2 179.6(3) . . . . ?
C4 N4 C3 N1 113.5(3) . . . . ?
C8 N4 C3 N1 -83.3(4) . . . . ?
C4 N4 C3 C2 1.5(4) . . . . ?
C8 N4 C3 C2 164.6(3) . . . . ?
N2 C2 C3 N1 -0.2(3) . . . . ?
N3 C2 C3 N1 -118.5(3) . . . . ?
N2 C2 C3 N4 119.7(3) . . . . ?
N3 C2 C3 N4 1.3(3) . . . . ?
C3 N4 C4 O1 176.3(3) . . . . ?
C8 N4 C4 O1 12.5(5) . . . . ?
C3 N4 C4 N3 -3.9(4) . . . . ?
C8 N4 C4 N3 -167.7(3) . . . . ?
C7 N3 C4 O1 -7.2(5) . . . . ?
C2 N3 C4 O1 -175.3(3) . . . . ?
C7 N3 C4 N4 173.0(3) . . . . ?
C2 N3 C4 N4 4.9(4) . . . . ?
C4 N3 C7 N14 -99.7(4) . . . 2_666 ?
C2 N3 C7 N14 66.9(4) . . . 2_666 ?
C12 N8 C8 N4 90.0(4) . . . . ?
C11 N8 C8 N4 -66.7(4) . . . . ?
C4 N4 C8 N8 97.3(4) . . . . ?
C3 N4 C8 N8 -64.6(4) . . . . ?
C13 N5 C9 N6 -174.4(4) . . . . ?
C11 N5 C9 N6 -0.8(5) . . . . ?
C13 N5 C9 S2 6.5(7) . . . . ?
C11 N5 C9 S2 -179.9(3) . . . . ?
C14 N6 C9 N5 -167.6(4) . . . . ?
C10 N6 C9 N5 -1.8(5) . . . . ?
C14 N6 C9 S2 11.6(7) . . . . ?
C10 N6 C9 S2 177.3(3) . . . . ?
C12 N7 C10 N6 -110.9(3) . . . . ?
C15 N7 C10 N6 74.0(4) . . . . ?
C12 N7 C10 C11 0.4(4) . . . . ?
C15 N7 C10 C11 -174.7(3) . . . . ?
C9 N6 C10 N7 114.5(4) . . . . ?
C14 N6 C10 N7 -79.3(5) . . . . ?
C9 N6 C10 C11 3.4(4) . . . . ?
C14 N6 C10 C11 169.6(4) . . . . ?
C12 N8 C11 N5 116.9(3) . . . . ?
C8 N8 C11 N5 -84.5(4) . . . . ?
C12 N8 C11 C10 6.4(4) . . . . ?
C8 N8 C11 C10 165.0(3) . . . . ?
C9 N5 C11 N8 -108.5(4) . . . . ?
C13 N5 C11 N8 65.5(5) . . . . ?
C9 N5 C11 C10 2.7(4) . . . . ?
C13 N5 C11 C10 176.7(4) . . . . ?
N7 C10 C11 N8 -4.0(3) . . . . ?
N6 C10 C11 N8 115.2(3) . . . . ?
N7 C10 C11 N5 -122.6(3) . . . . ?
N6 C10 C11 N5 -3.5(4) . . . . ?
C10 N7 C12 O2 -177.3(3) . . . . ?
C15 N7 C12 O2 -1.9(6) . . . . ?
C10 N7 C12 N8 3.6(4) . . . . ?
C15 N7 C12 N8 179.0(3) . . . . ?
C8 N8 C12 O2 14.8(5) . . . . ?
C11 N8 C12 O2 174.4(3) . . . . ?
C8 N8 C12 N7 -166.1(3) . . . . ?
C11 N8 C12 N7 -6.5(4) . . . . ?
C19 N13 C15 N7 -103.4(4) . . . . ?
C17 N13 C15 N7 67.4(4) . . . . ?
C12 N7 C15 N13 -108.6(4) . . . . ?
C10 N7 C15 N13 66.1(4) . . . . ?
C21 N10 C16 N9 -172.3(4) . . . . ?
C17 N10 C16 N9 -1.8(4) . . . . ?
C21 N10 C16 S3 6.5(6) . . . . ?
C17 N10 C16 S3 177.0(3) . . . . ?
C20 N9 C16 N10 -176.8(4) . . . . ?
C18 N9 C16 N10 3.1(4) . . . . ?
C20 N9 C16 S3 4.3(6) . . . . ?
C18 N9 C16 S3 -175.8(3) . . . . ?
C19 N13 C17 N10 -115.7(3) . . . . ?
C15 N13 C17 N10 72.8(4) . . . . ?
C19 N13 C17 C18 -4.5(3) . . . . ?
C15 N13 C17 C18 -176.0(3) . . . . ?
C16 N10 C17 N13 111.0(3) . . . . ?
C21 N10 C17 N13 -78.3(5) . . . . ?
C16 N10 C17 C18 0.0(4) . . . . ?
C21 N10 C17 C18 170.6(4) . . . . ?
C19 N14 C18 N9 111.5(3) . . . . ?
C7 N14 C18 N9 -78.3(4) 2_666 . . . ?
C19 N14 C18 C17 0.4(3) . . . . ?
C7 N14 C18 C17 170.5(3) 2_666 . . . ?
C16 N9 C18 N14 -114.8(4) . . . . ?
C20 N9 C18 N14 65.1(5) . . . . ?
C16 N9 C18 C17 -2.9(4) . . . . ?
C20 N9 C18 C17 177.0(4) . . . . ?
N13 C17 C18 N14 2.3(3) . . . . ?
N10 C17 C18 N14 121.2(3) . . . . ?
N13 C17 C18 N9 -117.2(3) . . . . ?
N10 C17 C18 N9 1.7(3) . . . . ?
C15 N13 C19 O3 -2.8(5) . . . . ?
C17 N13 C19 O3 -174.9(3) . . . . ?
C15 N13 C19 N14 176.9(3) . . . . ?
C17 N13 C19 N14 4.9(4) . . . . ?
C18 N14 C19 O3 176.6(3) . . . . ?
C7 N14 C19 O3 5.8(5) 2_666 . . . ?
C18 N14 C19 N13 -3.2(4) . . . . ?
C7 N14 C19 N13 -173.9(3) 2_666 . . . ?
C26 N12 C24 C25 56.0(8) . . . . ?
C26 N12 C24 C25 -124.0(8) 2_777 . . . ?
C26A N12 C24A C25 57.4(9) 2_777 . . 2_777 ?
C26A N12 C24A C25 -122.6(9) . . . 2_777 ?
C24 N12 C26 C27 62.0(7) . . . . ?
C24 N12 C26 C27 -118.0(7) 2_777 . . . ?
C24 N12 C26 C24 180.001(6) . . . 2_777 ?
C24A N12 C26A C27 -43.9(8) 2_777 . . . ?
C24A N12 C26A C27 136.1(8) . . . . ?
