#------------------------------------------------------------------------------
#$Date: 2019-12-25 22:07:10 +0100 (Wed 25 de Dec de 2019) $
#$Revision: 245995 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/15/2311574.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311574
loop_
_publ_author_name
'Neumann, Tristan'
'Jess, Inke'
'Näther, Christian'
_publ_section_title
;
 Crystal structures of
 (aceto-nitrile-κN)tris-(pyridine-4-thio-amide-κN)bis-(thio-cyanate-κN)cobalt(II)
 aceto-nitrile disolvate and
 tetra-kis-(pyridine-4-thio-amide-κN)bis-(thio-cyanate-κN)nickel(II)
 methanol penta-solvate.
;
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              964
_journal_page_last               969
_journal_paper_doi               10.1107/S2056989018007612
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ni (N C S)2 (C6 H6 N2 S)4], 5C H4 O'
_chemical_formula_moiety         'C26 H24 N10 Ni S6, 5(C H4 O)'
_chemical_formula_sum            'C31 H44 N10 Ni O5 S6'
_chemical_formula_weight         887.83
_chemical_name_systematic
;
Tetrakis(pyridine-4-thioamide-κN)bis(thiocyanato-κN)nickel(II)
methanol pentasolvate
;
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                101.553(2)
_cell_angle_beta                 97.105(2)
_cell_angle_gamma                106.417(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4520(3)
_cell_length_b                   14.5934(4)
_cell_length_c                   15.0580(5)
_cell_measurement_reflns_used    30865
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.004
_cell_measurement_theta_min      1.501
_cell_volume                     2118.43(12)
_computing_cell_refinement
;
X-Area (Stoe, 2008)
;
_computing_data_collection
;
X-Area (Stoe, 2008)
;
_computing_data_reduction
;
X-Area (Stoe, 2008)
;
_computing_molecular_graphics
;
Diamond (Brandenburg, 1990)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.004
_diffrn_reflns_theta_min         1.501
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.8891
_exptl_absorpt_correction_T_min  0.6217
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0575P)²+1.0537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                7895
_reflns_number_total             9253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5443sup1.cif
_cod_data_source_block           Compound2
_cod_original_cell_volume        2118.43(11)
_cod_database_code               2311574
_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.
;
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ni Ni1 0.51341(2) 0.75649(2) 0.25835(2) 0.02541(8) Uani d 1
N N1 0.54979(18) 0.69614(13) 0.13314(13) 0.0327(4) Uani d 1
C C1 0.55335(19) 0.66218(14) 0.05750(14) 0.0274(4) Uani d 1
S S1 0.55930(7) 0.61468(4) -0.04898(4) 0.03984(14) Uani d 1
N N2 0.47316(17) 0.81774(12) 0.38258(12) 0.0312(4) Uani d 1
C C2 0.45784(19) 0.84815(14) 0.45634(14) 0.0270(4) Uani d 1
S S2 0.43803(5) 0.89172(4) 0.56086(4) 0.03231(12) Uani d 1
O O1 1.11056(19) 0.76700(17) 0.45151(19) 0.0685(6) Uani d 1
H H1 1.1714 0.7529 0.4827 0.103 Uiso calc 1
C C3 0.9826(3) 0.7028(2) 0.4528(3) 0.0619(8) Uani d 1
H H3A 0.9932 0.6612 0.4951 0.093 Uiso calc 1
H H3B 0.9412 0.6610 0.3905 0.093 Uiso calc 1
H H3C 0.9240 0.7413 0.4737 0.093 Uiso calc 1
O O2 0.2866(3) 0.29719(16) 0.25572(19) 0.0746(7) Uani d 1
H H2 0.2560 0.2466 0.2117 0.112 Uiso calc 1
C C4 0.2076(4) 0.3592(3) 0.2485(3) 0.0869(11) Uani d 1
H H4A 0.2268 0.4087 0.3071 0.130 Uiso calc 1
H H4B 0.1111 0.3202 0.2341 0.130 Uiso calc 1
H H4C 0.2294 0.3923 0.1991 0.130 Uiso calc 1
O O3 -0.1063(2) 0.74182(19) 0.0459(2) 0.0769(7) Uani d 1
H H3 -0.1766 0.7415 0.0120 0.115 Uiso calc 1
C C5 0.0077(4) 0.7993(3) 0.0215(4) 0.0954(14) Uani d 1
H H5A -0.0007 0.8647 0.0224 0.143 Uiso calc 1
H H5B 0.0151 0.7679 -0.0407 0.143 Uiso calc 1
H H5C 0.0891 0.8060 0.0655 0.143 Uiso calc 1
O O4 0.9917(4) 1.1226(3) 0.1994(3) 0.1172(11) Uani d 1
H H4 0.9255 1.1374 0.2174 0.176 Uiso calc 1
C C6 0.9483(5) 1.0242(3) 0.1498(3) 0.0990(14) Uani d 1
H H6A 1.0269 1.0004 0.1471 0.149 Uiso calc 1
H H6B 0.9032 1.0186 0.0869 0.149 Uiso calc 1
H H6C 0.8843 0.9844 0.1804 0.149 Uiso calc 1
O O5 0.7792(3) 1.1926(2) 0.2133(2) 0.0917(9) Uani d 1
H H5 0.8183 1.2328 0.1847 0.138 Uiso d 1
C C7 0.8085(7) 1.2391(5) 0.3032(4) 0.138(2) Uani d 1
H H7A 0.8012 1.3054 0.3079 0.208 Uiso d 1
H H7B 0.9017 1.2459 0.3307 0.208 Uiso d 1
H H7C 0.7455 1.2058 0.3385 0.208 Uiso d 1
N N11 0.55562(17) 0.64292(12) 0.31467(12) 0.0292(3) Uani d 1
C C11 0.5353(3) 0.55466(16) 0.25963(16) 0.0399(5) Uani d 1
H H11 0.5032 0.5446 0.1955 0.048 Uiso calc 1
C C12 0.5581(3) 0.47683(17) 0.29056(16) 0.0428(5) Uani d 1
H H12 0.5421 0.4151 0.2483 0.051 Uiso calc 1
C C13 0.6048(2) 0.48958(16) 0.38378(15) 0.0336(4) Uani d 1
C C14 0.6301(2) 0.58205(16) 0.44148(15) 0.0355(5) Uani d 1
H H14 0.6653 0.5947 0.5055 0.043 Uiso calc 1
C C15 0.6037(2) 0.65570(16) 0.40479(15) 0.0340(4) Uani d 1
H H15 0.6202 0.7185 0.4452 0.041 Uiso calc 1
C C16 0.6263(3) 0.40563(17) 0.41981(16) 0.0398(5) Uani d 1
N N12 0.5319(2) 0.31979(15) 0.38285(15) 0.0457(5) Uani d 1
H H1N 0.4568 0.3147 0.3458 0.069 Uiso d 1
H H2N 0.5292 0.2622 0.3934 0.069 Uiso d 1
S S11 0.76130(8) 0.42440(6) 0.50051(6) 0.0593(2) Uani d 1
N N21 0.72138(16) 0.84055(12) 0.30150(12) 0.0286(3) Uani d 1
C C21 0.8184(2) 0.80324(16) 0.27672(16) 0.0342(4) Uani d 1
H H21 0.7920 0.7383 0.2383 0.041 Uiso calc 1
C C22 0.9556(2) 0.85515(16) 0.30453(16) 0.0363(5) Uani d 1
H H22 1.0218 0.8256 0.2868 0.044 Uiso calc 1
C C23 0.9951(2) 0.95123(16) 0.35878(15) 0.0315(4) Uani d 1
C C24 0.8945(2) 0.99054(15) 0.38322(15) 0.0329(4) Uani d 1
H H24 0.9178 1.0564 0.4192 0.040 Uiso calc 1
C C25 0.7602(2) 0.93304(15) 0.35472(15) 0.0315(4) Uani d 1
H H25 0.6922 0.9599 0.3735 0.038 Uiso calc 1
C C26 1.1412(2) 1.01136(16) 0.38800(15) 0.0344(4) Uani d 1
N N22 1.22398(18) 0.96366(15) 0.41365(14) 0.0385(4) Uani d 1
H H4N 1.3129 0.9904 0.4262 0.058 Uiso d 1
H H3N 1.1961 0.9051 0.4250 0.058 Uiso d 1
S S21 1.19199(6) 1.12876(4) 0.38386(5) 0.04608(15) Uani d 1
N N31 0.47817(17) 0.87293(12) 0.20441(12) 0.0288(3) Uani d 1
C C31 0.5552(2) 0.91431(15) 0.14905(15) 0.0324(4) Uani d 1
H H31 0.6224 0.8868 0.1296 0.039 Uiso calc 1
C C32 0.5413(2) 0.99481(16) 0.11913(16) 0.0359(5) Uani d 1
H H32 0.5997 1.0230 0.0814 0.043 Uiso calc 1
C C33 0.4415(2) 1.03440(16) 0.14444(16) 0.0345(4) Uani d 1
C C34 0.3592(2) 0.99038(17) 0.20028(16) 0.0374(5) Uani d 1
H H34 0.2884 1.0144 0.2183 0.045 Uiso calc 1
C C35 0.3820(2) 0.91149(16) 0.22892(15) 0.0339(4) Uani d 1
H H35 0.3266 0.8830 0.2681 0.041 Uiso calc 1
C C36 0.4190(2) 1.11957(17) 0.11202(17) 0.0403(5) Uani d 1
N N32 0.5284(2) 1.19414(15) 0.11852(18) 0.0520(6) Uani d 1
H H5N 0.6061 1.1934 0.1481 0.078 Uiso d 1
H H6N 0.5270 1.2440 0.0943 0.078 Uiso d 1
S S31 0.26248(7) 1.11340(5) 0.06808(6) 0.0578(2) Uani d 1
N N41 0.30423(17) 0.67290(13) 0.21366(12) 0.0310(4) Uani d 1
C C41 0.2366(2) 0.66188(16) 0.12907(15) 0.0342(4) Uani d 1
H H41 0.2852 0.6901 0.0866 0.041 Uiso calc 1
C C42 0.0993(2) 0.61148(16) 0.10008(16) 0.0370(5) Uani d 1
H H42 0.0543 0.6076 0.0400 0.044 Uiso calc 1
C C43 0.0283(2) 0.56666(16) 0.15998(17) 0.0361(5) Uani d 1
C C44 0.0988(2) 0.57619(17) 0.24755(17) 0.0398(5) Uani d 1
H H44 0.0540 0.5457 0.2902 0.048 Uiso calc 1
C C45 0.2346(2) 0.63047(16) 0.27168(16) 0.0363(5) Uani d 1
H H45 0.2812 0.6382 0.3324 0.044 Uiso calc 1
C C46 -0.1192(2) 0.50686(18) 0.13038(19) 0.0437(5) Uani d 1
N N42 -0.1973(2) 0.54523(17) 0.08483(17) 0.0515(5) Uani d 1
H H7N -0.1699 0.6010 0.0683 0.077 Uiso d 1
H H8N -0.2852 0.5139 0.0721 0.077 Uiso d 1
S S41 -0.17085(7) 0.39687(6) 0.15227(7) 0.0666(2) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Ni1 N2 178.69(7) y
N1 Ni1 N21 90.21(7) y
N2 Ni1 N21 90.67(7) y
N1 Ni1 N31 89.06(7) y
N2 Ni1 N31 89.98(7) y
N21 Ni1 N31 89.16(6) y
N1 Ni1 N41 89.46(7) y
N2 Ni1 N41 89.65(7) y
N21 Ni1 N41 179.30(7) y
N31 Ni1 N41 90.22(7) y
N1 Ni1 N11 91.28(7) y
N2 Ni1 N11 89.71(7) y
N21 Ni1 N11 88.91(6) y
N31 Ni1 N11 178.04(6) y
N41 Ni1 N11 91.72(7) y
C1 N1 Ni1 170.85(17) ?
N1 C1 S1 179.7(2) ?
C2 N2 Ni1 173.81(17) ?
N2 C2 S2 179.4(2) ?
C3 O1 H1 109.5 ?
O1 C3 H3A 109.5 ?
O1 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
O1 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
C4 O2 H2 109.5 ?
O2 C4 H4A 109.5 ?
O2 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
O2 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
C5 O3 H3 109.5 ?
O3 C5 H5A 109.5 ?
O3 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
O3 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C6 O4 H4 109.5 ?
O4 C6 H6A 109.5 ?
O4 C6 H6B 109.5 ?
H6A C6 H6B 109.5 ?
O4 C6 H6C 109.5 ?
H6A C6 H6C 109.5 ?
H6B C6 H6C 109.5 ?
C7 O5 H5 107.6 ?
O5 C7 H7A 107.6 ?
O5 C7 H7B 110.9 ?
H7A C7 H7B 108.2 ?
O5 C7 H7C 112.6 ?
H7A C7 H7C 108.2 ?
H7B C7 H7C 109.3 ?
C11 N11 C15 116.96(18) ?
C11 N11 Ni1 119.87(14) ?
C15 N11 Ni1 123.18(14) ?
N11 C11 C12 123.6(2) ?
N11 C11 H11 118.2 ?
C12 C11 H11 118.2 ?
C11 C12 C13 119.3(2) ?
C11 C12 H12 120.3 ?
C13 C12 H12 120.3 ?
C14 C13 C12 117.7(2) ?
C14 C13 C16 121.8(2) ?
C12 C13 C16 120.5(2) ?
C15 C14 C13 119.2(2) ?
C15 C14 H14 120.4 ?
C13 C14 H14 120.4 ?
N11 C15 C14 123.3(2) ?
N11 C15 H15 118.4 ?
C14 C15 H15 118.4 ?
N12 C16 C13 114.9(2) ?
N12 C16 S11 124.92(18) ?
C13 C16 S11 120.23(18) ?
C16 N12 H1N 121.7 ?
C16 N12 H2N 127.8 ?
H1N N12 H2N 110.4 ?
C21 N21 C25 117.90(17) ?
C21 N21 Ni1 121.02(13) ?
C25 N21 Ni1 121.08(13) ?
N21 C21 C22 122.89(19) ?
N21 C21 H21 118.6 ?
C22 C21 H21 118.6 ?
C21 C22 C23 118.92(19) ?
C21 C22 H22 120.5 ?
C23 C22 H22 120.5 ?
C24 C23 C22 118.20(19) ?
C24 C23 C26 120.74(19) ?
C22 C23 C26 121.04(19) ?
C25 C24 C23 119.27(19) ?
C25 C24 H24 120.4 ?
C23 C24 H24 120.4 ?
N21 C25 C24 122.78(19) ?
N21 C25 H25 118.6 ?
C24 C25 H25 118.6 ?
N22 C26 C23 115.3(2) ?
N22 C26 S21 124.16(17) ?
C23 C26 S21 120.56(17) ?
C26 N22 H4N 122.5 ?
C26 N22 H3N 123.7 ?
H4N N22 H3N 113.5 ?
C35 N31 C31 117.33(18) ?
C35 N31 Ni1 120.65(14) ?
C31 N31 Ni1 121.92(14) ?
N31 C31 C32 123.0(2) ?
N31 C31 H31 118.5 ?
C32 C31 H31 118.5 ?
C31 C32 C33 119.5(2) ?
C31 C32 H32 120.2 ?
C33 C32 H32 120.2 ?
C32 C33 C34 117.7(2) ?
C32 C33 C36 122.0(2) ?
C34 C33 C36 120.3(2) ?
C35 C34 C33 119.0(2) ?
C35 C34 H34 120.5 ?
C33 C34 H34 120.5 ?
N31 C35 C34 123.4(2) ?
N31 C35 H35 118.3 ?
C34 C35 H35 118.3 ?
N32 C36 C33 116.1(2) ?
N32 C36 S31 124.75(19) ?
C33 C36 S31 119.16(17) ?
C36 N32 H5N 118.1 ?
C36 N32 H6N 122.8 ?
H5N N32 H6N 119.1 ?
C41 N41 C45 117.46(18) ?
C41 N41 Ni1 122.39(14) ?
C45 N41 Ni1 120.14(14) ?
N41 C41 C42 123.2(2) ?
N41 C41 H41 118.4 ?
C42 C41 H41 118.4 ?
C41 C42 C43 119.0(2) ?
C41 C42 H42 120.5 ?
C43 C42 H42 120.5 ?
C42 C43 C44 118.0(2) ?
C42 C43 C46 121.1(2) ?
C44 C43 C46 120.8(2) ?
C45 C44 C43 119.1(2) ?
C45 C44 H44 120.4 ?
C43 C44 H44 120.4 ?
N41 C45 C44 123.1(2) ?
N41 C45 H45 118.4 ?
C44 C45 H45 118.4 ?
N42 C46 C43 116.3(2) ?
N42 C46 S41 124.76(18) ?
C43 C46 S41 118.88(18) ?
C46 N42 H7N 125.7 ?
C46 N42 H8N 117.1 ?
H7N N42 H8N 117.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N1 2.0435(18) y
Ni1 N2 2.0526(18) y
Ni1 N21 2.1157(16) y
Ni1 N31 2.1250(17) y
Ni1 N41 2.1262(17) y
Ni1 N11 2.1316(17) y
N1 C1 1.157(3) ?
C1 S1 1.631(2) ?
N2 C2 1.159(3) ?
C2 S2 1.636(2) ?
O1 C3 1.405(3) ?
O1 H1 0.8400 ?
C3 H3A 0.9800 ?
C3 H3B 0.9800 ?
C3 H3C 0.9800 ?
O2 C4 1.398(4) ?
O2 H2 0.8400 ?
C4 H4A 0.9800 ?
C4 H4B 0.9800 ?
C4 H4C 0.9800 ?
O3 C5 1.388(4) ?
O3 H3 0.8400 ?
C5 H5A 0.9800 ?
C5 H5B 0.9800 ?
C5 H5C 0.9800 ?
O4 C6 1.395(5) ?
O4 H4 0.8400 ?
C6 H6A 0.9800 ?
C6 H6B 0.9800 ?
C6 H6C 0.9800 ?
O5 C7 1.341(6) ?
O5 H5 0.8401 ?
C7 H7A 0.9800 ?
C7 H7B 0.9800 ?
C7 H7C 0.9800 ?
N11 C11 1.329(3) ?
N11 C15 1.344(3) ?
C11 C12 1.379(3) ?
C11 H11 0.9500 ?
C12 C13 1.385(3) ?
C12 H12 0.9500 ?
C13 C14 1.385(3) ?
C13 C16 1.496(3) ?
C14 C15 1.380(3) ?
C14 H14 0.9500 ?
C15 H15 0.9500 ?
C16 N12 1.319(3) ?
C16 S11 1.663(3) ?
N12 H1N 0.8800 ?
N12 H2N 0.8801 ?
N21 C21 1.337(3) ?
N21 C25 1.344(3) ?
C21 C22 1.384(3) ?
C21 H21 0.9500 ?
C22 C23 1.391(3) ?
C22 H22 0.9500 ?
C23 C24 1.387(3) ?
C23 C26 1.490(3) ?
C24 C25 1.378(3) ?
C24 H24 0.9500 ?
C25 H25 0.9500 ?
C26 N22 1.322(3) ?
C26 S21 1.661(2) ?
N22 H4N 0.8800 ?
N22 H3N 0.8801 ?
N31 C35 1.339(3) ?
N31 C31 1.342(3) ?
C31 C32 1.377(3) ?
C31 H31 0.9500 ?
C32 C33 1.385(3) ?
C32 H32 0.9500 ?
C33 C34 1.394(3) ?
C33 C36 1.489(3) ?
C34 C35 1.377(3) ?
C34 H34 0.9500 ?
C35 H35 0.9500 ?
C36 N32 1.315(3) ?
C36 S31 1.657(2) ?
N32 H5N 0.8801 ?
N32 H6N 0.8799 ?
N41 C41 1.334(3) ?
N41 C45 1.340(3) ?
C41 C42 1.383(3) ?
C41 H41 0.9500 ?
C42 C43 1.385(3) ?
C42 H42 0.9500 ?
C43 C44 1.389(3) ?
C43 C46 1.501(3) ?
C44 C45 1.377(3) ?
C44 H44 0.9500 ?
C45 H45 0.9500 ?
C46 N42 1.313(3) ?
C46 S41 1.656(3) ?
N42 H7N 0.8799 ?
N42 H8N 0.8800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 S2 1_655 0.84 2.88 3.409(2) 122.8
O1 H1 S11 2_766 0.84 2.92 3.578(2) 137.2
O2 H2 S31 1_545 0.84 2.62 3.413(3) 157.0
O3 H3 S1 1_455 0.84 2.77 3.427(2) 135.9
O3 H3 S31 2_575 0.84 2.93 3.576(2) 135.4
C5 H5A S31 2_575 0.98 3.03 3.632(4) 120.8
O4 H4 O5 . 0.84 1.92 2.708(5) 155.7
C6 H6B S31 2_675 0.98 2.73 3.566(4) 143.2
O5 H5 S41 1_665 0.84 2.51 3.216(3) 141.9
C7 H7A S41 1_665 0.98 2.93 3.528(5) 120.7
C11 H11 N1 . 0.95 2.52 3.063(3) 116.5
C11 H11 S1 2_665 0.95 2.73 3.442(2) 132.8
C12 H12 S1 2_665 0.95 2.96 3.542(2) 120.9
C15 H15 N2 . 0.95 2.61 3.097(3) 112.5
N12 H1N O2 . 0.88 2.02 2.898(3) 176.9
N12 H2N S2 2_666 0.88 2.58 3.446(2) 170.5
C21 H21 N1 . 0.95 2.65 3.109(3) 110.0
C25 H25 N2 . 0.95 2.66 3.122(3) 110.6
C25 H25 S2 2_676 0.95 2.94 3.846(2) 159.4
N22 H4N S2 2_776 0.88 2.64 3.4939(19) 163.1
N22 H3N O1 . 0.88 2.10 2.978(3) 174.4
N32 H5N O5 . 0.88 1.95 2.833(3) 179.6
N32 H6N S1 2_675 0.88 2.64 3.478(2) 158.6
C45 H45 S11 2_666 0.95 2.89 3.673(2) 140.9
N42 H7N O3 . 0.88 2.08 2.957(3) 172.8
N42 H8N S1 2_565 0.88 2.88 3.749(2) 169.0
