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#$Date: 2022-06-23 12:08:38 +0300 (Thu, 23 Jun 2022) $
#$Revision: 276182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/54/8105476.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_8105476
loop_
_publ_author_name
'Lo, Kong Mun'
'Lee, See Mun'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of catena{(μ2-1,10-phenanthroline-κ4
 N,N,N′,N′)-(μ2-1,10-phenanthroline-κ3
 N,N,N′)potassium(I)
 {[bis(2-hydroxyethyl)iminiumyl](sulfanidyl)methyl}sulfanide
 hemi(1,10-phenanthroline)}, {C24H16KN4, 0.5(C12H8N2), C5H10NO2S2}
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1395
_journal_page_last               1397
_journal_paper_doi               10.1515/ncrs-2020-0333
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C24 H16 K N4, 0.5(C12 H8 N2), C5 H10 N O2 S2'
_chemical_formula_sum            'C35 H30 K N6 O2 S2'
_chemical_formula_weight         669.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.3850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.8001(4)
_cell_length_b                   7.15620(10)
_cell_length_c                   26.0400(3)
_cell_measurement_reflns_used    44499
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3780
_cell_measurement_theta_min      5.4000
_cell_volume                     6094.32(13)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2018/3 [3]'
_computing_structure_refinement  'SHELXL-2018/3 [3]'
_computing_structure_solution    'SHELXT 2014/5 [2]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2558
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            68443
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         3.404
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       prism
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5436
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0315
_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)+(0.0372P)²+17.8982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5312
_reflns_number_total             5436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0333_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8105476
_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_min   0.680
_shelx_estimated_absorpt_t_max   0.886
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
K1 K 0.24739(2) 0.76681(6) 0.23559(2) 0.01307(11) Uani 1 1 d . . . . .
S1 S 0.42721(2) 0.79102(7) 0.47775(2) 0.02119(13) Uani 1 1 d . . . . .
S2 S 0.34084(2) 0.67345(7) 0.44974(2) 0.01543(12) Uani 1 1 d . . . . .
O1 O 0.46034(5) 0.5084(2) 0.56831(6) 0.0249(3) Uani 1 1 d D . . . .
H1O H 0.4555(9) 0.600(3) 0.5486(9) 0.037 Uiso 1 1 d D U . . .
O2 O 0.33745(4) 0.0814(2) 0.40190(6) 0.0219(3) Uani 1 1 d D . . . .
H2O H 0.3440(8) -0.018(2) 0.4173(9) 0.033 Uiso 1 1 d D U . . .
N1 N 0.40170(5) 0.4369(2) 0.47346(6) 0.0130(3) Uani 1 1 d . . . . .
C1 C 0.39106(6) 0.6185(3) 0.46721(7) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.44452(6) 0.3738(3) 0.48204(7) 0.0158(4) Uani 1 1 d . . . . .
H2A H 0.462567 0.468502 0.467832 0.019 Uiso 1 1 calc R U . . .
H2B H 0.447805 0.255876 0.462907 0.019 Uiso 1 1 calc R U . . .
C3 C 0.45809(6) 0.3421(3) 0.53821(8) 0.0188(4) Uani 1 1 d . . . . .
H3A H 0.438763 0.254670 0.553029 0.023 Uiso 1 1 calc R U . . .
H3B H 0.485345 0.281948 0.540525 0.023 Uiso 1 1 calc R U . . .
C4 C 0.37211(6) 0.2836(3) 0.46627(7) 0.0141(4) Uani 1 1 d . . . . .
H4A H 0.344818 0.327875 0.474692 0.017 Uiso 1 1 calc R U . . .
H4B H 0.380370 0.180066 0.490056 0.017 Uiso 1 1 calc R U . . .
C5 C 0.36966(6) 0.2123(3) 0.41091(7) 0.0168(4) Uani 1 1 d . . . . .
H5A H 0.365144 0.319009 0.386961 0.020 Uiso 1 1 calc R U . . .
H5B H 0.395910 0.152553 0.404022 0.020 Uiso 1 1 calc R U . . .
N2 N 0.50532(5) 0.1491(2) 0.69801(6) 0.0150(3) Uani 1 1 d . . . . .
C6 C 0.51018(6) 0.1454(3) 0.64784(8) 0.0180(4) Uani 1 1 d . . . . .
H6 H 0.512114 0.261391 0.630458 0.022 Uiso 1 1 calc R U . . .
C7 C 0.51264(6) -0.0195(3) 0.61884(7) 0.0194(4) Uani 1 1 d . . . . .
H7 H 0.516025 -0.014036 0.582962 0.023 Uiso 1 1 calc R U . . .
C8 C 0.51006(6) -0.1875(3) 0.64326(8) 0.0170(4) Uani 1 1 d . . . . .
H8 H 0.511446 -0.300914 0.624509 0.020 Uiso 1 1 calc R U . . .
C9 C 0.50532(5) -0.1907(3) 0.69672(7) 0.0130(4) Uani 1 1 d . . . . .
C10 C 0.50252(6) -0.3631(3) 0.72436(8) 0.0151(4) Uani 1 1 d . . . . .
H10 H 0.504203 -0.478451 0.706594 0.018 Uiso 1 1 calc R U . . .
C11 C 0.50272(5) -0.0175(3) 0.72246(7) 0.0120(4) Uani 1 1 d . . . . .
N3 N 0.26891(5) 0.9293(2) 0.14466(6) 0.0136(3) Uani 1 1 d . . . . .
N4 N 0.31818(5) 1.0166(2) 0.23208(6) 0.0129(3) Uani 1 1 d . . . . .
C12 C 0.24521(6) 0.8937(3) 0.10232(7) 0.0155(4) Uani 1 1 d . . . . .
H12 H 0.218137 0.851359 0.106007 0.019 Uiso 1 1 calc R U . . .
C13 C 0.25778(6) 0.9149(3) 0.05220(7) 0.0171(4) Uani 1 1 d . . . . .
H13 H 0.239283 0.892092 0.022999 0.020 Uiso 1 1 calc R U . . .
C14 C 0.29719(6) 0.9690(3) 0.04629(7) 0.0164(4) Uani 1 1 d . . . . .
H14 H 0.306640 0.980893 0.012856 0.020 Uiso 1 1 calc R U . . .
C15 C 0.32366(6) 1.0069(3) 0.09044(7) 0.0137(4) Uani 1 1 d . . . . .
C16 C 0.36502(6) 1.0677(3) 0.08658(7) 0.0157(4) Uani 1 1 d . . . . .
H16 H 0.375465 1.079126 0.053690 0.019 Uiso 1 1 calc R U . . .
C17 C 0.38925(6) 1.1090(3) 0.12955(8) 0.0159(4) Uani 1 1 d . . . . .
H17 H 0.416607 1.148462 0.126466 0.019 Uiso 1 1 calc R U . . .
C18 C 0.37417(6) 1.0939(3) 0.17964(7) 0.0136(4) Uani 1 1 d . . . . .
C19 C 0.39851(6) 1.1421(3) 0.22464(8) 0.0157(4) Uani 1 1 d . . . . .
H19 H 0.425566 1.186986 0.222363 0.019 Uiso 1 1 calc R U . . .
C20 C 0.38287(6) 1.1237(3) 0.27171(8) 0.0170(4) Uani 1 1 d . . . . .
H20 H 0.398974 1.153480 0.302499 0.020 Uiso 1 1 calc R U . . .
C21 C 0.34261(6) 1.0600(3) 0.27339(7) 0.0150(4) Uani 1 1 d . . . . .
H21 H 0.332105 1.047055 0.306207 0.018 Uiso 1 1 calc R U . . .
C22 C 0.33386(6) 1.0330(2) 0.18511(7) 0.0115(4) Uani 1 1 d . . . . .
C23 C 0.30788(6) 0.9878(3) 0.13905(7) 0.0120(4) Uani 1 1 d . . . . .
N5 N 0.22844(5) 0.9509(2) 0.32469(6) 0.0126(3) Uani 1 1 d . . . . .
N6 N 0.18191(5) 1.0397(2) 0.23553(6) 0.0138(3) Uani 1 1 d . . . . .
C24 C 0.25027(6) 0.9062(3) 0.36800(7) 0.0154(4) Uani 1 1 d . . . . .
H24 H 0.277986 0.870670 0.365833 0.018 Uiso 1 1 calc R U . . .
C25 C 0.23483(6) 0.9085(3) 0.41668(7) 0.0191(4) Uani 1 1 d . . . . .
H25 H 0.251693 0.875056 0.446560 0.023 Uiso 1 1 calc R U . . .
C26 C 0.19502(7) 0.9597(3) 0.42030(8) 0.0198(4) Uani 1 1 d . . . . .
H26 H 0.183850 0.961794 0.452900 0.024 Uiso 1 1 calc R U . . .
C27 C 0.17062(6) 1.0093(3) 0.37552(8) 0.0169(4) Uani 1 1 d . . . . .
C28 C 0.12854(6) 1.0623(3) 0.37680(8) 0.0213(4) Uani 1 1 d . . . . .
H28 H 0.116573 1.066655 0.408864 0.026 Uiso 1 1 calc R U . . .
C29 C 0.10569(6) 1.1061(3) 0.33317(9) 0.0217(4) Uani 1 1 d . . . . .
H29 H 0.077899 1.141047 0.334987 0.026 Uiso 1 1 calc R U . . .
C30 C 0.12274(6) 1.1005(3) 0.28405(8) 0.0171(4) Uani 1 1 d . . . . .
C31 C 0.09965(6) 1.1444(3) 0.23768(9) 0.0219(4) Uani 1 1 d . . . . .
H31 H 0.071785 1.180103 0.238081 0.026 Uiso 1 1 calc R U . . .
C32 C 0.11782(7) 1.1350(3) 0.19199(9) 0.0226(5) Uani 1 1 d . . . . .
H32 H 0.102702 1.163273 0.160369 0.027 Uiso 1 1 calc R U . . .
C33 C 0.15903(6) 1.0830(3) 0.19276(8) 0.0180(4) Uani 1 1 d . . . . .
H33 H 0.171362 1.078298 0.160941 0.022 Uiso 1 1 calc R U . . .
C34 C 0.16408(6) 1.0480(3) 0.28096(7) 0.0132(4) Uani 1 1 d . . . . .
C35 C 0.18864(6) 1.0015(3) 0.32802(7) 0.0123(4) 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'
K K 0.3868 1.0657 '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
N3 K1 N5 126.94(5) . .
N3 K1 N6 101.91(5) . 4_545
N5 K1 N6 106.03(5) . 4_545
N3 K1 N6 87.38(5) . .
N5 K1 N6 57.92(4) . .
N6 K1 N6 163.62(3) 4_545 .
N3 K1 N5 76.50(5) . 4_545
N5 K1 N5 155.52(5) . 4_545
N6 K1 N5 56.88(4) 4_545 4_545
N6 K1 N5 139.27(4) . 4_545
N3 K1 N4 57.69(4) . .
N5 K1 N4 88.01(5) . .
N6 K1 N4 74.29(4) 4_545 .
N6 K1 N4 100.21(5) . .
N5 K1 N4 102.01(4) 4_545 .
N3 K1 N4 136.97(5) . 4_545
N5 K1 N4 80.57(4) . 4_545
N6 K1 N4 99.88(5) 4_545 4_545
N6 K1 N4 81.60(4) . 4_545
N5 K1 N4 85.26(4) 4_545 4_545
N4 K1 N4 165.291(16) . 4_545
N3 K1 C21 114.35(5) . 4_545
N5 K1 C21 90.91(5) . 4_545
N6 K1 C21 117.62(5) 4_545 4_545
N6 K1 C21 69.10(5) . 4_545
N5 K1 C21 83.80(5) 4_545 4_545
N4 K1 C21 167.78(5) . 4_545
N4 K1 C21 23.76(5) 4_545 4_545
N3 K1 C34 78.87(5) . 4_545
N5 K1 C34 125.40(5) . 4_545
N6 K1 C34 23.67(4) 4_545 4_545
N6 K1 C34 164.01(5) . 4_545
N5 K1 C34 44.84(4) 4_545 4_545
N4 K1 C34 65.55(4) . 4_545
N4 K1 C34 114.06(5) 4_545 4_545
C21 K1 C34 124.11(5) 4_545 4_545
N3 K1 C35 66.86(5) . 4_545
N5 K1 C35 150.18(5) . 4_545
N6 K1 C35 44.76(4) 4_545 4_545
N6 K1 C35 150.46(4) . 4_545
N5 K1 C35 23.73(4) 4_545 4_545
N4 K1 C35 78.67(4) . 4_545
N4 K1 C35 106.99(5) 4_545 4_545
C21 K1 C35 107.53(5) 4_545 4_545
C34 K1 C35 24.99(5) 4_545 4_545
N3 K1 K1 75.78(4) . 4
N5 K1 K1 51.32(3) . 4
N6 K1 K1 118.28(4) 4_545 4
N6 K1 K1 50.58(3) . 4
N5 K1 K1 149.77(4) 4_545 4
N4 K1 K1 52.14(3) . 4
N4 K1 K1 123.74(3) 4_545 4
C21 K1 K1 118.80(4) 4_545 4
C34 K1 K1 117.09(4) 4_545 4
C35 K1 K1 129.27(4) 4_545 4
N3 K1 K1 124.99(4) . 4_545
N5 K1 K1 107.60(4) . 4_545
N6 K1 K1 51.02(3) 4_545 4_545
N6 K1 K1 132.95(4) . 4_545
N5 K1 K1 48.50(3) 4_545 4_545
N4 K1 K1 125.24(3) . 4_545
N4 K1 K1 51.35(3) 4_545 4_545
C21 K1 K1 66.60(4) 4_545 4_545
C34 K1 K1 62.77(3) 4_545 4_545
C35 K1 K1 61.76(3) 4_545 4_545
K1 K1 K1 156.11(2) 4 4_545
C3 O1 H1O 109(2) . .
C5 O2 H2O 108.9(19) . .
C1 N1 C4 122.76(16) . .
C1 N1 C2 123.09(16) . .
C4 N1 C2 113.78(15) . .
N1 C1 S1 120.16(14) . .
N1 C1 S2 118.97(14) . .
S1 C1 S2 120.86(12) . .
N1 C2 C3 113.48(15) . .
N1 C2 H2A 108.9 . .
C3 C2 H2A 108.9 . .
N1 C2 H2B 108.9 . .
C3 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
O1 C3 C2 113.96(17) . .
O1 C3 H3A 108.8 . .
C2 C3 H3A 108.8 . .
O1 C3 H3B 108.8 . .
C2 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
N1 C4 C5 110.93(15) . .
N1 C4 H4A 109.5 . .
C5 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 108.0 . .
O2 C5 C4 111.24(16) . .
O2 C5 H5A 109.4 . .
C4 C5 H5A 109.4 . .
O2 C5 H5B 109.4 . .
C4 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C6 N2 C11 117.38(17) . .
N2 C6 C7 124.14(19) . .
N2 C6 H6 117.9 . .
C7 C6 H6 117.9 . .
C8 C7 C6 118.71(17) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C7 C8 C9 119.23(18) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C8 C9 C11 117.90(17) . .
C8 C9 C10 121.62(18) . .
C11 C9 C10 120.47(17) . .
C10 C10 C9 120.70(11) 2_656 .
C10 C10 H10 119.6 2_656 .
C9 C10 H10 119.6 . .
N2 C11 C9 122.63(16) . .
N2 C11 C11 118.54(10) . 2_656
C9 C11 C11 118.83(11) . 2_656
C12 N3 C23 117.74(16) . .
C12 N3 K1 117.25(12) . .
C23 N3 K1 121.42(12) . .
C21 N4 C22 117.34(16) . .
C21 N4 K1 123.13(12) . .
C22 N4 K1 115.62(11) . .
C21 N4 K1 91.98(11) . 4
C22 N4 K1 122.13(11) . 4
K1 N4 K1 76.51(4) . 4
N3 C12 C13 123.81(18) . .
N3 C12 H12 118.1 . .
C13 C12 H12 118.1 . .
C14 C13 C12 118.76(18) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C13 C14 C15 119.30(18) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C23 C15 C14 117.82(18) . .
C23 C15 C16 120.40(17) . .
C14 C15 C16 121.76(17) . .
C17 C16 C15 120.40(17) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.90(18) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C22 117.89(17) . .
C19 C18 C17 121.66(18) . .
C22 C18 C17 120.45(17) . .
C20 C19 C18 119.54(18) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C21 118.51(18) . .
C19 C20 H20 120.7 . .
C21 C20 H20 120.7 . .
N4 C21 C20 124.24(18) . .
N4 C21 K1 64.26(10) . 4
C20 C21 K1 133.90(13) . 4
N4 C21 H21 117.9 . .
C20 C21 H21 117.9 . .
K1 C21 H21 73.9 4 .
N4 C22 C18 122.46(17) . .
N4 C22 C23 118.80(16) . .
C18 C22 C23 118.74(17) . .
N3 C23 C15 122.50(17) . .
N3 C23 C22 118.39(16) . .
C15 C23 C22 119.11(17) . .
C24 N5 C35 117.81(16) . .
C24 N5 K1 117.02(12) . .
C35 N5 K1 117.07(11) . .
C24 N5 K1 119.73(12) . 4
C35 N5 K1 97.49(11) . 4
K1 N5 K1 80.19(4) . 4
C33 N6 C34 117.71(17) . .
C33 N6 K1 118.53(12) . 4
C34 N6 K1 98.00(11) . 4
C33 N6 K1 121.79(13) . .
C34 N6 K1 113.35(12) . .
K1 N6 K1 78.39(4) 4 .
N5 C24 C25 123.87(19) . .
N5 C24 H24 118.1 . .
C25 C24 H24 118.1 . .
C26 C25 C24 118.62(18) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
C25 C26 C27 119.74(18) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C26 C27 C35 117.75(18) . .
C26 C27 C28 122.31(18) . .
C35 C27 C28 119.92(19) . .
C29 C28 C27 121.03(19) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C28 C29 C30 120.99(19) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C34 C30 C31 117.66(19) . .
C34 C30 C29 119.89(18) . .
C31 C30 C29 122.44(19) . .
C32 C31 C30 119.40(19) . .
C32 C31 H31 120.3 . .
C30 C31 H31 120.3 . .
C31 C32 C33 118.88(19) . .
C31 C32 H32 120.6 . .
C33 C32 H32 120.6 . .
N6 C33 C32 123.75(19) . .
N6 C33 H33 118.1 . .
C32 C33 H33 118.1 . .
N6 C34 C30 122.59(18) . .
N6 C34 C35 118.41(17) . .
C30 C34 C35 119.00(17) . .
N6 C34 K1 58.33(9) . 4
C30 C34 K1 136.52(13) . 4
C35 C34 K1 77.62(10) . 4
N5 C35 C27 122.21(17) . .
N5 C35 C34 118.62(16) . .
C27 C35 C34 119.17(17) . .
N5 C35 K1 58.78(9) . 4
C27 C35 K1 136.78(12) . 4
C34 C35 K1 77.38(10) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 N3 2.7773(16) .
K1 N5 2.7795(16) .
K1 N6 2.8843(16) 4_545
K1 N6 2.9025(16) .
K1 N5 2.8973(16) 4_545
K1 N4 2.9373(16) .
K1 N4 2.9692(16) 4_545
K1 C21 3.2944(19) 4_545
K1 C34 3.3558(19) 4_545
K1 C35 3.3591(18) 4_545
K1 K1 3.65725(16) 4
K1 K1 3.65729(16) 4_545
S1 C1 1.719(2) .
S2 C1 1.7205(19) .
O1 C3 1.424(3) .
O1 H1O 0.841(10) .
O2 C5 1.418(2) .
O2 H2O 0.838(10) .
N1 C1 1.353(3) .
N1 C4 1.467(2) .
N1 C2 1.476(2) .
C2 C3 1.513(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.525(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
N2 C6 1.328(3) .
N2 C11 1.358(2) .
C6 C7 1.406(3) .
C6 H6 0.9500 .
C7 C8 1.366(3) .
C7 H7 0.9500 .
C8 C9 1.413(3) .
C8 H8 0.9500 .
C9 C11 1.415(3) .
C9 C10 1.435(3) .
C10 C10 1.358(4) 2_656
C10 H10 0.9500 .
C11 C11 1.459(4) 2_656
N3 C12 1.324(3) .
N3 C23 1.363(2) .
N4 C21 1.328(2) .
N4 C22 1.368(2) .
C12 C13 1.407(3) .
C12 H12 0.9500 .
C13 C14 1.369(3) .
C13 H13 0.9500 .
C14 C15 1.413(3) .
C14 H14 0.9500 .
C15 C23 1.410(3) .
C15 C16 1.436(3) .
C16 C17 1.354(3) .
C16 H16 0.9500 .
C17 C18 1.434(3) .
C17 H17 0.9500 .
C18 C19 1.409(3) .
C18 C22 1.409(3) .
C19 C20 1.371(3) .
C19 H19 0.9500 .
C20 C21 1.401(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.454(3) .
N5 C24 1.328(2) .
N5 C35 1.364(2) .
N6 C33 1.331(2) .
N6 C34 1.360(2) .
C24 C25 1.401(3) .
C24 H24 0.9500 .
C25 C26 1.366(3) .
C25 H25 0.9500 .
C26 C27 1.409(3) .
C26 H26 0.9500 .
C27 C35 1.412(3) .
C27 C28 1.434(3) .
C28 C29 1.349(3) .
C28 H28 0.9500 .
C29 C30 1.435(3) .
C29 H29 0.9500 .
C30 C34 1.415(3) .
C30 C31 1.411(3) .
C31 C32 1.373(3) .
C31 H31 0.9500 .
C32 C33 1.401(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.453(3) .
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
C4 N1 C1 S1 178.49(13) . . . .
C2 N1 C1 S1 -8.9(2) . . . .
C4 N1 C1 S2 -0.4(2) . . . .
C2 N1 C1 S2 172.21(13) . . . .
C1 N1 C2 C3 97.2(2) . . . .
C4 N1 C2 C3 -89.6(2) . . . .
N1 C2 C3 O1 -67.2(2) . . . .
C1 N1 C4 C5 91.5(2) . . . .
C2 N1 C4 C5 -81.77(19) . . . .
N1 C4 C5 O2 -172.37(15) . . . .
C11 N2 C6 C7 0.2(3) . . . .
N2 C6 C7 C8 -0.2(3) . . . .
C6 C7 C8 C9 -0.4(3) . . . .
C7 C8 C9 C11 1.1(3) . . . .
C7 C8 C9 C10 -179.90(18) . . . .
C8 C9 C10 C10 -179.2(2) . . . 2_656
C11 C9 C10 C10 -0.3(3) . . . 2_656
C6 N2 C11 C9 0.5(3) . . . .
C6 N2 C11 C11 -179.9(2) . . . 2_656
C8 C9 C11 N2 -1.2(3) . . . .
C10 C9 C11 N2 179.80(17) . . . .
C8 C9 C11 C11 179.2(2) . . . 2_656
C10 C9 C11 C11 0.2(3) . . . 2_656
C23 N3 C12 C13 -0.8(3) . . . .
K1 N3 C12 C13 -159.78(15) . . . .
N3 C12 C13 C14 2.4(3) . . . .
C12 C13 C14 C15 -1.8(3) . . . .
C13 C14 C15 C23 -0.3(3) . . . .
C13 C14 C15 C16 -178.74(18) . . . .
C23 C15 C16 C17 -0.6(3) . . . .
C14 C15 C16 C17 177.81(18) . . . .
C15 C16 C17 C18 -0.3(3) . . . .
C16 C17 C18 C19 -177.88(18) . . . .
C16 C17 C18 C22 0.9(3) . . . .
C22 C18 C19 C20 1.8(3) . . . .
C17 C18 C19 C20 -179.42(18) . . . .
C18 C19 C20 C21 -1.1(3) . . . .
C22 N4 C21 C20 1.0(3) . . . .
K1 N4 C21 C20 157.76(15) . . . .
K1 N4 C21 C20 -127.08(18) 4 . . .
C22 N4 C21 K1 128.09(16) . . . 4
K1 N4 C21 K1 -75.16(9) . . . 4
C19 C20 C21 N4 -0.4(3) . . . .
C19 C20 C21 K1 -86.1(2) . . . 4
C21 N4 C22 C18 -0.2(3) . . . .
K1 N4 C22 C18 -158.73(14) . . . .
K1 N4 C22 C18 111.52(17) 4 . . .
C21 N4 C22 C23 -179.62(17) . . . .
K1 N4 C22 C23 21.9(2) . . . .
K1 N4 C22 C23 -67.87(19) 4 . . .
C19 C18 C22 N4 -1.1(3) . . . .
C17 C18 C22 N4 -179.96(17) . . . .
C19 C18 C22 C23 178.26(16) . . . .
C17 C18 C22 C23 -0.6(3) . . . .
C12 N3 C23 C15 -1.5(3) . . . .
K1 N3 C23 C15 156.61(14) . . . .
C12 N3 C23 C22 178.10(17) . . . .
K1 N3 C23 C22 -23.8(2) . . . .
C14 C15 C23 N3 2.0(3) . . . .
C16 C15 C23 N3 -179.53(17) . . . .
C14 C15 C23 C22 -177.56(17) . . . .
C16 C15 C23 C22 0.9(3) . . . .
N4 C22 C23 N3 -0.5(3) . . . .
C18 C22 C23 N3 -179.90(16) . . . .
N4 C22 C23 C15 179.09(16) . . . .
C18 C22 C23 C15 -0.3(3) . . . .
C35 N5 C24 C25 -0.1(3) . . . .
K1 N5 C24 C25 -147.97(16) . . . .
K1 N5 C24 C25 117.96(18) 4 . . .
N5 C24 C25 C26 -0.1(3) . . . .
C24 C25 C26 C27 -0.2(3) . . . .
C25 C26 C27 C35 0.7(3) . . . .
C25 C26 C27 C28 179.32(19) . . . .
C26 C27 C28 C29 -178.85(19) . . . .
C35 C27 C28 C29 -0.3(3) . . . .
C27 C28 C29 C30 0.1(3) . . . .
C28 C29 C30 C34 0.2(3) . . . .
C28 C29 C30 C31 179.6(2) . . . .
C34 C30 C31 C32 -0.1(3) . . . .
C29 C30 C31 C32 -179.55(19) . . . .
C30 C31 C32 C33 -0.4(3) . . . .
C34 N6 C33 C32 -0.5(3) . . . .
K1 N6 C33 C32 -118.13(18) 4 . . .
K1 N6 C33 C32 147.99(16) . . . .
C31 C32 C33 N6 0.7(3) . . . .
C33 N6 C34 C30 -0.1(3) . . . .
K1 N6 C34 C30 128.14(16) 4 . . .
K1 N6 C34 C30 -151.10(15) . . . .
C33 N6 C34 C35 -179.90(17) . . . .
K1 N6 C34 C35 -51.68(17) 4 . . .
K1 N6 C34 C35 29.1(2) . . . .
C33 N6 C34 K1 -128.21(18) . . . 4
K1 N6 C34 K1 80.76(8) . . . 4
C31 C30 C34 N6 0.3(3) . . . .
C29 C30 C34 N6 179.81(18) . . . .
C31 C30 C34 C35 -179.83(17) . . . .
C29 C30 C34 C35 -0.4(3) . . . .
C31 C30 C34 K1 77.0(2) . . . 4
C29 C30 C34 K1 -103.6(2) . . . 4
C24 N5 C35 C27 0.7(3) . . . .
K1 N5 C35 C27 148.52(14) . . . .
K1 N5 C35 C27 -128.71(16) 4 . . .
C24 N5 C35 C34 -179.04(16) . . . .
K1 N5 C35 C34 -31.2(2) . . . .
K1 N5 C35 C34 51.56(17) 4 . . .
C24 N5 C35 K1 129.40(17) . . . 4
K1 N5 C35 K1 -82.77(9) . . . 4
C26 C27 C35 N5 -1.0(3) . . . .
C28 C27 C35 N5 -179.62(17) . . . .
C26 C27 C35 C34 178.73(17) . . . .
C28 C27 C35 C34 0.1(3) . . . .
C26 C27 C35 K1 -78.0(2) . . . 4
C28 C27 C35 K1 103.3(2) . . . 4
N6 C34 C35 N5 -0.2(3) . . . .
C30 C34 C35 N5 179.95(16) . . . .
K1 C34 C35 N5 -43.34(15) 4 . . .
N6 C34 C35 C27 -179.95(17) . . . .
C30 C34 C35 C27 0.2(3) . . . .
K1 C34 C35 C27 136.91(16) 4 . . .
N6 C34 C35 K1 43.13(15) . . . 4
C30 C34 C35 K1 -136.70(16) . . . 4
