#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:40:51 +0100 (vie 25 de mar de 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009865.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_7009865
loop_
_publ_author_name
'Turner, Scott S.'
'Le Pevelen, Delphine'
'Day, Peter'
'Prout, Keith'
_publ_section_title
;
 TTF based charge transfer salts of [Cr(NCS)4(phen)]−: bulk
 magnetic order and crystal structures of the TTF, TMTTF
 (tetramethyltetrathiafulvalene) and TMTSF
 (tetramethyltetraselenafulvalene) derivatives †
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2739
_journal_paper_doi               10.1039/b004140h
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H8 Cr N6 S4, C6 H4 S4'
_chemical_formula_sum            'C22 H12 Cr N6 S8'
_chemical_formula_weight         668.86
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.713(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.289(2)
_cell_length_b                   8.466(3)
_cell_length_c                   21.015(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      7
_cell_volume                     2706.6(11)
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9009
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        3.82
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.47
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.590
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000268
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                4067
_reflns_number_total             5995
_reflns_threshold_expression     >3.00(i)
_cod_data_source_file            b004140h.txt
_cod_data_source_block           TTF[Cr(NCS)4phen]_I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value ' psi-scan' changed to
'psi-scan' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7009865
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cr1 Cr Uani 0.25935(3) 0.39790(6) -0.09260(2) 1.000 0.0330(1)
S3 S Uani 0.43718(6) 0.54317(16) -0.25467(4) 1.000 0.0697(4)
S2 S Uani 0.05375(6) 0.17729(14) -0.25142(4) 1.000 0.0649(3)
S1 S Uani 0.43511(6) -0.05962(14) -0.10134(5) 1.000 0.0649(3)
S4 S Uani 0.03124(5) 0.28348(12) 0.03835(4) 1.000 0.0508(3)
N5 N Uani 0.34028(16) 0.4783(4) -0.15331(12) 1.000 0.0441(8)
N3 N Uani 0.17364(17) 0.3309(4) -0.16451(13) 1.000 0.0481(9)
N4 N Uani 0.32356(18) 0.1941(4) -0.08789(12) 1.000 0.0463(9)
N6 N Uani 0.17338(17) 0.3358(3) -0.03137(12) 1.000 0.0436(8)
N2 N Uani 0.33765(14) 0.4861(3) -0.01420(10) 1.000 0.0362(7)
N1 N Uani 0.21002(14) 0.6237(3) -0.08970(10) 1.000 0.0348(7)
C3 C Uani 0.38012(18) 0.5082(4) -0.19608(13) 1.000 0.0406(10)
C2 C Uani 0.12308(19) 0.2661(4) -0.20089(13) 1.000 0.0406(9)
C1 C Uani 0.37136(19) 0.0887(4) -0.09285(14) 1.000 0.0416(9)
C4 C Uani 0.11339(18) 0.3157(4) -0.00249(13) 1.000 0.0357(8)
C16 C Uani 0.31643(17) 0.6367(4) 0.00080(12) 1.000 0.0354(9)
C15 C Uani 0.24924(18) 0.7124(4) -0.04040(12) 1.000 0.0345(8)
C14 C Uani 0.14901(18) 0.6919(4) -0.13023(13) 1.000 0.0391(9)
C13 C Uani 0.12529(19) 0.8495(4) -0.12463(14) 1.000 0.0422(9)
C12 C Uani 0.1626(2) 0.9375(4) -0.07422(16) 1.000 0.0463(10)
C11 C Uani 0.22603(19) 0.8678(4) -0.02992(14) 1.000 0.0390(9)
C10 C Uani 0.2694(2) 0.9487(4) 0.02468(15) 1.000 0.0477(10)
C9 C Uani 0.3316(2) 0.8777(5) 0.06444(15) 1.000 0.0508(10)
C8 C Uani 0.3579(2) 0.7181(4) 0.05372(13) 1.000 0.0450(10)
C7 C Uani 0.4228(2) 0.6353(5) 0.09256(15) 1.000 0.0530(13)
C6 C Uani 0.4436(2) 0.4841(5) 0.07759(16) 1.000 0.0550(13)
C5 C Uani 0.39909(19) 0.4106(4) 0.02375(14) 1.000 0.0438(10)
S7 S Uani 0.23072(6) 0.39716(13) 0.14085(4) 1.000 0.0570(3)
S8 S Uani 0.30229(6) 0.56766(13) 0.25390(4) 1.000 0.0599(3)
S6 S Uani 0.18947(6) 0.87647(13) 0.20439(4) 1.000 0.0561(3)
S5 S Uani 0.10842(6) 0.69413(12) 0.09691(4) 1.000 0.0516(3)
C19 C Uani 0.2320(2) 0.5689(4) 0.18411(14) 1.000 0.0466(10)
C17 C Uani 0.3391(2) 0.3783(5) 0.24470(17) 1.000 0.0588(14)
C18 C Uani 0.3061(2) 0.3000(5) 0.19280(18) 1.000 0.0607(12)
C20 C Uani 0.1825(2) 0.6987(4) 0.16443(14) 1.000 0.0460(10)
C22 C Uani 0.1153(2) 0.9733(5) 0.15110(17) 1.000 0.0557(11)
C21 C Uani 0.0796(2) 0.8898(5) 0.10133(17) 1.000 0.0556(11)
H141 H Uiso 0.11810 0.62640 -0.16650 1.000 0.0453
H131 H Uiso 0.08020 0.89830 -0.15790 1.000 0.0510
H121 H Uiso 0.14380 1.05260 -0.06890 1.000 0.0540
H101 H Uiso 0.25210 1.06360 0.03350 1.000 0.0565
H91 H Uiso 0.36100 0.93740 0.10280 1.000 0.0585
H71 H Uiso 0.45480 0.68830 0.13160 1.000 0.0578
H61 H Uiso 0.49030 0.42440 0.10590 1.000 0.0620
H51 H Uiso 0.41570 0.29740 0.01240 1.000 0.0510
H171 H Uiso 0.38510 0.32910 0.27760 1.000 0.0693
H181 H Uiso 0.32540 0.18620 0.18370 1.000 0.0700
H221 H Uiso 0.09880 1.08970 0.15770 1.000 0.0655
H211 H Uiso 0.03590 0.93890 0.06750 1.000 0.0643
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.3331 0.5567 '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'
Cr Cr -0.1635 2.4439 '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'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cr1 N3 90.87(11) . . . yes
N5 Cr1 N4 89.61(12) . . . yes
N5 Cr1 N6 175.02(12) . . . yes
N5 Cr1 N2 92.27(10) . . . yes
N5 Cr1 N1 87.38(11) . . . yes
N3 Cr1 N4 94.33(12) . . . yes
N3 Cr1 N6 89.33(11) . . . yes
N3 Cr1 N2 173.21(11) . . . yes
N3 Cr1 N1 94.13(11) . . . yes
N4 Cr1 N6 95.34(11) . . . yes
N4 Cr1 N2 91.71(11) . . . yes
N4 Cr1 N1 171.06(11) . . . yes
N6 Cr1 N2 87.02(10) . . . yes
N6 Cr1 N1 87.64(10) . . . yes
N2 Cr1 N1 80.01(9) . . . yes
C19 S7 C18 95.61(18) . . . yes
C19 S8 C17 95.35(17) . . . yes
C20 S6 C22 95.41(17) . . . yes
C20 S5 C21 94.86(17) . . . yes
Cr1 N5 C3 168.5(3) . . . yes
Cr1 N3 C2 167.8(3) . . . yes
Cr1 N4 C1 167.0(3) . . . yes
Cr1 N6 C4 168.2(2) . . . yes
C16 N2 C5 118.7(2) . . . yes
Cr1 N2 C16 112.89(17) . . . yes
Cr1 N2 C5 128.2(2) . . . yes
Cr1 N1 C14 128.3(2) . . . yes
C15 N1 C14 118.2(3) . . . yes
Cr1 N1 C15 113.44(19) . . . yes
S3 C3 N5 177.8(3) . . . yes
S2 C2 N3 179.6(3) . . . yes
S1 C1 N4 178.2(3) . . . yes
S4 C4 N6 178.5(3) . . . yes
N2 C16 C15 117.0(2) . . . yes
C15 C16 C8 120.0(3) . . . no
N2 C16 C8 123.0(3) . . . yes
N1 C15 C16 116.6(3) . . . yes
N1 C15 C11 122.8(3) . . . yes
C16 C15 C11 120.7(3) . . . no
N1 C14 C13 122.3(3) . . . yes
C14 C13 C12 119.6(3) . . . no
C13 C12 C11 119.3(3) . . . no
C15 C11 C10 118.2(3) . . . no
C12 C11 C10 124.1(3) . . . no
C15 C11 C12 117.6(3) . . . no
C11 C10 C9 121.6(3) . . . no
C10 C9 C8 121.1(3) . . . no
C16 C8 C9 118.4(3) . . . no
C16 C8 C7 116.8(3) . . . no
C9 C8 C7 124.8(3) . . . no
C8 C7 C6 120.1(3) . . . no
C7 C6 C5 119.7(3) . . . no
N2 C5 C6 121.7(3) . . . yes
N1 C14 H141 119.05 . . . no
C13 C14 H141 118.66 . . . no
C12 C13 H131 120.69 . . . no
C14 C13 H131 119.68 . . . no
C11 C12 H121 120.61 . . . no
C13 C12 H121 120.05 . . . no
C9 C10 H101 119.29 . . . no
C11 C10 H101 119.11 . . . no
C10 C9 H91 120.00 . . . no
C8 C9 H91 118.94 . . . no
C8 C7 H71 120.20 . . . no
C6 C7 H71 119.73 . . . no
C5 C6 H61 120.40 . . . no
C7 C6 H61 119.86 . . . no
N2 C5 H51 119.00 . . . no
C6 C5 H51 119.30 . . . no
S7 C19 S8 114.70(19) . . . yes
S7 C19 C20 122.8(2) . . . yes
S8 C19 C20 122.5(3) . . . yes
S8 C17 C18 117.1(3) . . . yes
S7 C18 C17 117.3(3) . . . yes
S6 C20 S5 115.11(19) . . . yes
S6 C20 C19 123.1(2) . . . yes
S5 C20 C19 121.7(3) . . . yes
S6 C22 C21 116.7(3) . . . yes
S5 C21 C22 117.8(3) . . . yes
S8 C17 H171 120.97 . . . no
C18 C17 H171 121.94 . . . no
S7 C18 H181 121.08 . . . no
C17 C18 H181 121.66 . . . no
S6 C22 H221 121.51 . . . no
C21 C22 H221 121.75 . . . no
S5 C21 H211 120.75 . . . no
C22 C21 H211 121.46 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N5 1.984(3) . . yes
Cr1 N3 1.982(3) . . yes
Cr1 N4 1.983(3) . . yes
Cr1 N6 1.999(3) . . yes
Cr1 N2 2.077(2) . . yes
Cr1 N1 2.058(3) . . yes
S3 C3 1.606(3) . . yes
S2 C2 1.610(3) . . yes
S1 C1 1.610(3) . . yes
S4 C4 1.613(3) . . yes
S7 C18 1.716(4) . . yes
S7 C19 1.714(3) . . yes
S8 C19 1.730(3) . . yes
S8 C17 1.716(4) . . yes
S6 C22 1.720(4) . . yes
S6 C20 1.722(4) . . yes
S5 C20 1.726(3) . . yes
S5 C21 1.719(4) . . yes
N5 C3 1.163(4) . . yes
N3 C2 1.168(4) . . yes
N4 C1 1.165(5) . . yes
N6 C4 1.162(4) . . yes
N2 C5 1.333(4) . . yes
N2 C16 1.360(4) . . yes
N1 C14 1.331(4) . . yes
N1 C15 1.369(4) . . yes
C16 C15 1.428(4) . . no
C16 C8 1.405(4) . . no
C15 C11 1.386(5) . . no
C14 C13 1.391(5) . . no
C13 C12 1.372(5) . . no
C12 C11 1.406(4) . . no
C11 C10 1.440(4) . . no
C10 C9 1.344(5) . . no
C9 C8 1.434(5) . . no
C8 C7 1.407(5) . . no
C7 C6 1.363(6) . . no
C6 C5 1.406(5) . . no
C14 H141 1.0198 . . no
C13 H131 1.0192 . . no
C12 H121 1.0252 . . no
C10 H101 1.0297 . . no
C9 H91 1.0175 . . no
C7 H71 1.0168 . . no
C6 H61 1.0172 . . no
C5 H51 1.0256 . . no
C19 C20 1.374(5) . . no
C17 C18 1.332(5) . . no
C22 C21 1.333(5) . . no
C17 H171 1.0244 . . no
C18 H181 1.0311 . . no
C22 H221 1.0300 . . no
C21 H211 1.0149 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cr1 H121 3.4771 . 1_545 no
S3 C17 3.470(3) . 3_665 no
S3 C18 3.638(4) . 4_554 no
S2 S7 3.7501(18) . 4_554 no
S1 S8 3.4861(18) . 4_554 no
S4 C21 3.557(4) . 3_565 no
S4 C21 3.635(4) . 1_545 no
S4 C13 3.339(3) . 3_565 no
S4 C12 3.646(4) . 3_565 no
S4 S5 3.3862(17) . 3_565 no
S4 S7 3.6824(18) . . no
S4 C22 3.682(4) . 1_545 no
S4 C14 3.525(3) . 3_565 no
S7 C4 3.419(3) . . no
S7 S2 3.7501(18) . 4_555 no
S7 S5 3.2134(18) . . no
S7 S4 3.6824(18) . . no
S8 S1 3.4861(18) . 4_555 no
S8 S6 3.2459(19) . . no
S8 C1 3.544(3) . 4_555 no
S6 S8 3.2459(19) . . no
S6 C3 3.551(3) . 4_565 no
S6 C14 3.637(3) . 4_565 no
S5 C11 3.668(3) . . no
S5 S4 3.3862(17) . 3_565 no
S5 S7 3.2134(18) . . no
S3 H181 2.8157 . 4_554 no
S3 H171 3.0075 . 3_665 no
S3 H91 3.1082 . 4_564 no
S2 H221 2.8767 . 4_564 no
S2 H141 3.0269 . 2_544 no
S2 H131 3.0735 . 1_545 no
S4 H211 3.0152 . 3_565 no
S4 H221 3.0876 . 1_545 no
S4 H211 2.9802 . 1_545 no
S6 H141 3.0236 . 4_565 no
N4 C12 3.316(5) . 1_545 no
N4 C11 3.421(5) . 1_545 no
N4 C10 3.315(5) . 1_545 no
N5 H61 2.8048 . 3_665 no
N3 H141 2.6409 . . no
N4 H51 2.5691 . . no
N6 H121 2.5503 . 1_545 no
N6 H101 2.8794 . 1_545 no
C3 C17 3.535(5) . 4_554 no
C3 S6 3.551(3) . 4_564 no
C3 C6 3.483(4) . 3_665 no
C1 C10 3.271(4) . 1_545 no
C1 S8 3.544(3) . 4_554 no
C1 C17 3.412(5) . 4_554 no
C1 C12 3.497(4) . 1_545 no
C1 C11 3.282(5) . 1_545 no
C4 S7 3.419(3) . . no
C17 S3 3.470(3) . 3_665 no
C17 C3 3.535(5) . 4_555 no
C17 C1 3.412(5) . 4_555 no
C18 S3 3.638(4) . 4_555 no
C20 C9 3.586(5) . . no
C22 S4 3.682(4) . 1_565 no
C21 S4 3.635(4) . 1_565 no
C21 C10 3.492(5) . . no
C21 S4 3.557(4) . 3_565 no
C14 S6 3.637(3) . 4_564 no
C14 S4 3.525(3) . 3_565 no
C13 S4 3.339(3) . 3_565 no
C12 S4 3.646(4) . 3_565 no
C12 C1 3.497(4) . 1_565 no
C12 N4 3.316(5) . 1_565 no
C11 C1 3.282(5) . 1_565 no
C11 N4 3.421(5) . 1_565 no
C11 S5 3.668(3) . . no
C10 C1 3.271(5) . 1_565 no
C10 N4 3.315(5) . 1_565 no
C10 C21 3.492(5) . . no
C9 C20 3.586(5) . . no
C6 C3 3.483(4) . 3_665 no
C6 C5 3.483(5) . 3_665 no
C5 C6 3.483(5) . 3_665 no
C3 H181 3.0611 . 4_554 no
C3 H61 2.6636 . 3_665 no
C3 H171 2.9111 . 4_554 no
C1 H51 2.8592 . . no
C1 H171 2.8380 . 4_554 no
C4 H101 3.0505 . 1_545 no
C4 H121 2.6934 . 1_545 no
H171 C3 2.9111 . 4_555 no
H171 C1 2.8380 . 4_555 no
H171 S3 3.0075 . 3_665 no
H181 C3 3.0611 . 4_555 no
H181 S3 2.8157 . 4_555 no
H221 S4 3.0876 . 1_565 no
H221 S2 2.8767 . 4_565 no
H211 S4 2.9802 . 1_565 no
H211 S4 3.0152 . 3_565 no
H141 S2 3.0269 . 2_554 no
H141 S6 3.0236 . 4_564 no
H141 N3 2.6409 . . no
H131 S2 3.0735 . 1_565 no
H121 N6 2.5503 . 1_565 no
H121 C4 2.6934 . 1_565 no
H121 H101 2.5830 . . no
H121 Cr1 3.4771 . 1_565 no
H101 C4 3.0505 . 1_565 no
H101 H121 2.5830 . . no
H101 N6 2.8794 . 1_565 no
H91 S3 3.1082 . 4_565 no
H91 H71 2.5880 . . no
H71 H91 2.5880 . . no
H61 N5 2.8048 . 3_665 no
H61 C3 2.6636 . 3_665 no
H51 N4 2.5691 . . no
H51 C1 2.8592 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H181 S3 1.0311 2.8157 3.638(4) 136.96 4_555 yes
C22 H221 S2 1.0300 2.8767 3.770(4) 145.44 4_565 yes
C12 H121 N6 1.0252 2.5503 3.490(4) 152.16 1_565 yes
C5 H51 N4 1.0256 2.5691 3.108(4) 112.37 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Cr1 N2 C16 89.4(2) . . . . no
N5 Cr1 N2 C5 -95.6(2) . . . . no
N4 Cr1 N2 C16 179.09(19) . . . . no
N4 Cr1 N2 C5 -6.0(2) . . . . no
N6 Cr1 N2 C16 -85.66(19) . . . . no
N6 Cr1 N2 C5 89.3(2) . . . . no
N1 Cr1 N2 C16 2.47(18) . . . . no
N1 Cr1 N2 C5 177.4(2) . . . . no
N5 Cr1 N1 C15 -93.91(19) . . . . no
N5 Cr1 N1 C14 83.4(2) . . . . no
N3 Cr1 N1 C15 175.41(19) . . . . no
N3 Cr1 N1 C14 -7.3(2) . . . . no
N6 Cr1 N1 C15 86.25(19) . . . . no
N6 Cr1 N1 C14 -96.4(2) . . . . no
N2 Cr1 N1 C15 -1.13(18) . . . . no
N2 Cr1 N1 C14 176.2(2) . . . . no
C19 S7 C18 C17 -0.2(3) . . . . no
C18 S7 C19 S8 0.2(2) . . . . no
C18 S7 C19 C20 179.0(3) . . . . no
C19 S8 C17 C18 0.0(3) . . . . no
C17 S8 C19 S7 -0.2(2) . . . . no
C17 S8 C19 C20 -178.9(3) . . . . no
C22 S6 C20 S5 -2.2(2) . . . . no
C22 S6 C20 C19 177.7(3) . . . . no
C20 S6 C22 C21 0.1(3) . . . . no
C21 S5 C20 S6 3.0(2) . . . . no
C21 S5 C20 C19 -176.9(3) . . . . no
C20 S5 C21 C22 -3.0(3) . . . . no
Cr1 N2 C16 C15 -3.4(3) . . . . no
C5 N2 C16 C15 -178.9(3) . . . . no
Cr1 N2 C16 C8 177.1(2) . . . . no
C16 N2 C5 C6 -1.6(4) . . . . no
C5 N2 C16 C8 1.6(4) . . . . no
Cr1 N2 C5 C6 -176.3(2) . . . . no
Cr1 N1 C15 C11 179.8(2) . . . . no
Cr1 N1 C15 C16 -0.3(3) . . . . no
C15 N1 C14 C13 1.1(4) . . . . no
C14 N1 C15 C16 -178.0(2) . . . . no
C14 N1 C15 C11 2.1(4) . . . . no
Cr1 N1 C14 C13 -176.1(2) . . . . no
C8 C16 C15 N1 -177.9(3) . . . . no
N2 C16 C8 C9 178.8(3) . . . . no
N2 C16 C8 C7 -1.2(4) . . . . no
C8 C16 C15 C11 1.9(4) . . . . no
N2 C16 C15 N1 2.6(4) . . . . no
C15 C16 C8 C7 179.3(3) . . . . no
N2 C16 C15 C11 -177.5(3) . . . . no
C15 C16 C8 C9 -0.6(4) . . . . no
C16 C15 C11 C10 -2.0(4) . . . . no
N1 C15 C11 C12 -3.3(4) . . . . no
N1 C15 C11 C10 177.9(3) . . . . no
C16 C15 C11 C12 176.8(3) . . . . no
N1 C14 C13 C12 -3.0(4) . . . . no
C14 C13 C12 C11 1.7(5) . . . . no
C13 C12 C11 C15 1.3(4) . . . . no
C13 C12 C11 C10 -180.0(3) . . . . no
C12 C11 C10 C9 -177.9(3) . . . . no
C15 C11 C10 C9 0.8(5) . . . . no
C11 C10 C9 C8 0.5(5) . . . . no
C10 C9 C8 C7 179.5(3) . . . . no
C10 C9 C8 C16 -0.6(5) . . . . no
C9 C8 C7 C6 -179.2(3) . . . . no
C16 C8 C7 C6 0.9(4) . . . . no
C8 C7 C6 C5 -0.9(5) . . . . no
C7 C6 C5 N2 1.3(5) . . . . no
S7 C19 C20 S6 -174.97(18) . . . . no
S7 C19 C20 S5 4.9(4) . . . . no
S8 C19 C20 S5 -176.48(18) . . . . no
S8 C19 C20 S6 3.7(4) . . . . no
S8 C17 C18 S7 0.1(4) . . . . no
S6 C22 C21 S5 2.0(4) . . . . no
