#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:09:49 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710307.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_7710307
loop_
_publ_author_name
'Bhar, Kishalay'
'Guo, Wenbin'
'Gonidec, Mathieu'
'Nikhil Raj M, Venkata'
'Bhatt, Surabhi'
'Perdih, Franc'
'Guionneau, Philippe'
'Chastanet, Guillaume'
'Sharma, Anuj K.'
_publ_section_title
;
 High temperature spin crossover behaviour of mononuclear
 bis-(thiocyanato)iron(II) complexes with judiciously designed bidentate
 N-donor Schiff bases with varying substituents.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9302
_journal_page_last               9313
_journal_paper_doi               10.1039/d2dt00416j
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         '2(C40 H32 Fe N6 S2)'
_chemical_formula_sum            'C80 H64 Fe2 N12 S4'
_chemical_formula_weight         1433.37
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-01-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3815(7)
_cell_length_b                   17.3815(7)
_cell_length_c                   12.1164(5)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.34
_cell_volume                     3660.6(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            68050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.657
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8005.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5967
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 1016 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0434
_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/[\s^2^(Fo^2^)+(0.0336P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0730
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2960
_reflns_number_total             3755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00416j2.cif
_cod_data_source_block           cooling90k-final
_cod_depositor_comments
'Adding full bibliography for 7710305--7710325.cif.'
_cod_database_code               7710307
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_shelx_res_file
;
    cooling90k-final.res created by SHELXL-2014/7

TITL s232490k_0ma in P21 #4 New: P41212
CELL 0.71073 17.3815 17.3815 12.1164 90 90 90
ZERR 2 0.0007 0.0007 0.0005 0 0 0
LATT -1
SYMM 0.5-Y,0.5+X,0.25+Z
SYMM -X,-Y,0.5+Z
SYMM 0.5+Y,0.5-X,0.75+Z
SYMM 0.5+X,0.5-Y,0.75-Z
SYMM +Y,+X,-Z
SYMM 0.5-X,0.5+Y,0.25-Z
SYMM -Y,-X,0.5-Z
SFAC C H Fe N S
UNIT 160 128 4 24 8

L.S. 5
PLAN  -20
BOND $H
CONF
fmap 2
acta
SHEL 20 0.8
REM <olex2.extras>
REM <HklSrc "%.\\cooling90k-final.hkl">
REM </olex2.extras>

WGHT    0.033600
FVAR       0.12497
FE1   3    0.404730    0.404730    0.000000    10.50000    0.01243    0.01243 =
         0.01152   -0.00112    0.00112   -0.00133
S1    5    0.398922    0.671700   -0.080250    11.00000    0.02429    0.01453 =
         0.04175    0.00343    0.00366   -0.00020
N1    4    0.382623    0.418553    0.157020    11.00000    0.01215    0.01595 =
         0.01056   -0.00210   -0.00179   -0.00101
N2    4    0.404470    0.292659    0.005764    11.00000    0.01108    0.01517 =
         0.01613    0.00147   -0.00228   -0.00162
N3    4    0.404447    0.515713   -0.021852    11.00000    0.01554    0.01869 =
         0.01825   -0.00326    0.00128   -0.00448
C1    1    0.433902    0.427249    0.239183    11.00000    0.01630    0.02345 =
         0.02185   -0.00092    0.00340   -0.00110
AFIX  43
H1    2    0.486106    0.425884    0.222473    11.00000   -1.20000
AFIX   0
C2    1    0.411707    0.438149    0.347642    11.00000    0.01749    0.03214 =
         0.02239   -0.00715   -0.00540   -0.00018
AFIX  43
H2    2    0.448515    0.444978    0.402480    11.00000   -1.20000
AFIX   0
C3    1    0.335332    0.438794    0.373468    11.00000    0.01946    0.04165 =
         0.01436   -0.00591    0.00179    0.00222
AFIX  43
H3    2    0.319500    0.446216    0.446009    11.00000   -1.20000
AFIX   0
C4    1    0.281926    0.428321    0.290818    11.00000    0.01590    0.02785 =
         0.02347   -0.00588   -0.00001   -0.00074
AFIX  43
H4    2    0.229607    0.427647    0.306862    11.00000   -1.20000
AFIX   0
C5    1    0.307231    0.418910    0.184520    11.00000    0.01184    0.01725 =
         0.01563    0.00050    0.00222   -0.00066
C6    1    0.410248    0.257131   -0.088392    11.00000    0.00881    0.01459 =
         0.01849   -0.00088    0.00042    0.00088
C7    1    0.411522    0.172112   -0.100867    11.00000    0.01924    0.01656 =
         0.00985    0.00162    0.00498   -0.00097
C8    1    0.351734    0.133462   -0.153002    11.00000    0.01789    0.02086 =
         0.02145    0.00021    0.00040    0.00162
AFIX  43
H8    2    0.309859    0.160836   -0.180218    11.00000   -1.20000
AFIX   0
C9    1    0.354402    0.054245   -0.164503    11.00000    0.02686    0.02190 =
         0.01960   -0.00243    0.00517   -0.00532
AFIX  43
H9    2    0.314195    0.028607   -0.199315    11.00000   -1.20000
AFIX   0
C10   1    0.416503    0.013012   -0.124529    11.00000    0.03101    0.01185 =
         0.02184    0.00192    0.00653   -0.00011
AFIX  43
H10   2    0.417585   -0.040296   -0.130935    11.00000   -1.20000
AFIX   0
C11   1    0.477025    0.051531   -0.074942    11.00000    0.02701    0.02198 =
         0.01918    0.00504   -0.00103    0.00675
AFIX  43
H11   2    0.519515    0.024121   -0.049844    11.00000   -1.20000
AFIX   0
C12   1    0.474607    0.130494   -0.062563    11.00000    0.01715    0.01773 =
         0.01429    0.00175   -0.00046   -0.00029
AFIX  43
H12   2    0.515239    0.155971   -0.028533    11.00000   -1.20000
AFIX   0
C13   1    0.392578    0.250586    0.105227    11.00000    0.01556    0.01454 =
         0.01628   -0.00186    0.00191    0.00260
C14   1    0.321842    0.215578    0.126715    11.00000    0.01396    0.01739 =
         0.01969    0.00061   -0.00264    0.00050
AFIX  43
H14   2    0.284095    0.214094    0.072358    11.00000   -1.20000
AFIX   0
C15   1    0.308055    0.183122    0.229012    11.00000    0.01754    0.02061 =
         0.02139    0.00182    0.00433   -0.00442
AFIX  43
H15   2    0.260186    0.161346    0.243154    11.00000   -1.20000
AFIX   0
C16   1    0.363480    0.182154    0.310858    11.00000    0.03042    0.01364 =
         0.01677    0.00075    0.00313    0.00050
C17   1    0.434582    0.215022    0.286466    11.00000    0.02797    0.02121 =
         0.01590    0.00530   -0.00815   -0.00415
AFIX  43
H17   2    0.473323    0.213755    0.339374    11.00000   -1.20000
AFIX   0
C18   1    0.449015    0.249229    0.186459    11.00000    0.01925    0.02157 =
         0.02451   -0.00052   -0.00273   -0.00470
AFIX  43
H18   2    0.496722    0.271571    0.173024    11.00000   -1.20000
AFIX   0
C19   1    0.347775    0.146380    0.421816    11.00000    0.04816    0.03519 =
         0.01645    0.01123   -0.00302   -0.01289
AFIX 137
H19A  2    0.293370    0.146248    0.435470    11.00000   -1.50000
H19B  2    0.373273    0.175607    0.478223    11.00000   -1.50000
H19C  2    0.366672    0.094484    0.422477    11.00000   -1.50000
AFIX   0
C20   1    0.401460    0.580997   -0.044636    11.00000    0.00788    0.02419 =
         0.02273   -0.00458    0.00250   -0.00252
HKLF 4 1 1 0 0 0 0 1 0 -1 0

REM  s232490k_0ma in P21 #4 New: P41212
REM R1 =  0.0434 for    2960 Fo > 4sig(Fo)  and  0.0697 for all    3755 data
REM    223 parameters refined using      0 restraints

END

WGHT      0.0336      0.0000

REM Highest difference peak  0.478,  deepest hole -0.609,  1-sigma level  0.061
Q1    1   0.4040  0.4091  0.0857  11.00000  0.05    0.48
Q2    1   0.4683  0.4683  0.0000  10.50000  0.05    0.24
Q3    1   0.3594  0.1758  0.3889  11.00000  0.05    0.24
Q4    1   0.4046  0.2413  0.0127  11.00000  0.05    0.23
Q5    1   0.3802  0.2990  0.1674  11.00000  0.05    0.23
Q6    1   0.2838  0.2293  0.3097  11.00000  0.05    0.22
Q7    1   0.3729  0.5208  0.1885  11.00000  0.05    0.21
Q8    1   0.5051  0.3584  0.0931  11.00000  0.05    0.21
Q9    1   0.3633  0.2458  0.2515  11.00000  0.05    0.21
Q10   1   0.3992  0.3216  0.0773  11.00000  0.05    0.20
Q11   1   0.3385  0.5564  0.3070  11.00000  0.05    0.20
Q12   1   0.4197  0.3155 -0.0054  11.00000  0.05    0.20
Q13   1   0.3974  0.0238  0.5049  11.00000  0.05    0.20
Q14   1   0.3213  0.5958  0.0061  11.00000  0.05    0.20
Q15   1   0.5416  0.1012 -0.0913  11.00000  0.05    0.19
Q16   1   0.3147  0.0407 -0.2783  11.00000  0.05    0.19
Q17   1   0.2665  0.4400  0.5192  11.00000  0.05    0.19
Q18   1   0.4215  0.0496  0.4327  11.00000  0.05    0.19
Q19   1   0.4380  0.3380  0.4144  11.00000  0.05    0.19
Q20   1   0.3442  0.3940  0.3320  11.00000  0.05    0.19
;
_shelx_res_checksum              37675
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -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
Fe1 Fe 0.40473(3) 0.40473(3) 0.0000 0.01213(18) Uani 1 2 d S T P . .
S1 S 0.39892(6) 0.67170(5) -0.08025(9) 0.0269(3) Uani 1 1 d . . . . .
N1 N 0.38262(14) 0.41855(15) 0.1570(2) 0.0129(7) Uani 1 1 d . . . . .
N2 N 0.40447(15) 0.29266(14) 0.0058(2) 0.0141(6) Uani 1 1 d . . . . .
N3 N 0.40445(17) 0.51571(16) -0.0219(2) 0.0175(7) Uani 1 1 d . . . . .
C1 C 0.4339(2) 0.42725(19) 0.2392(3) 0.0205(8) Uani 1 1 d . . . . .
H1 H 0.4861 0.4259 0.2225 0.025 Uiso 1 1 calc R . . . .
C2 C 0.4117(2) 0.43815(19) 0.3476(3) 0.0240(9) Uani 1 1 d . . . . .
H2 H 0.4485 0.4450 0.4025 0.029 Uiso 1 1 calc R . . . .
C3 C 0.3353(2) 0.4388(2) 0.3735(3) 0.0252(10) Uani 1 1 d . . . . .
H3 H 0.3195 0.4462 0.4460 0.030 Uiso 1 1 calc R . . . .
C4 C 0.2819(2) 0.4283(2) 0.2908(3) 0.0224(9) Uani 1 1 d . . . . .
H4 H 0.2296 0.4276 0.3069 0.027 Uiso 1 1 calc R . . . .
C5 C 0.30723(18) 0.4189(2) 0.1845(3) 0.0149(8) Uani 1 1 d . . . . .
C6 C 0.41025(19) 0.25713(17) -0.0884(3) 0.0140(8) Uani 1 1 d . . . . .
C7 C 0.4115(2) 0.17211(19) -0.1009(3) 0.0152(8) Uani 1 1 d . . . . .
C8 C 0.3517(2) 0.1335(2) -0.1530(3) 0.0201(9) Uani 1 1 d . . . . .
H8 H 0.3099 0.1608 -0.1802 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3544(2) 0.0542(2) -0.1645(3) 0.0228(10) Uani 1 1 d . . . . .
H9 H 0.3142 0.0286 -0.1993 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4165(2) 0.0130(2) -0.1245(3) 0.0216(9) Uani 1 1 d . . . . .
H10 H 0.4176 -0.0403 -0.1309 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4770(2) 0.0515(2) -0.0749(3) 0.0227(9) Uani 1 1 d . . . . .
H11 H 0.5195 0.0241 -0.0498 0.027 Uiso 1 1 calc R . . . .
C12 C 0.4746(2) 0.1305(2) -0.0626(3) 0.0164(9) Uani 1 1 d . . . . .
H12 H 0.5152 0.1560 -0.0285 0.020 Uiso 1 1 calc R . . . .
C13 C 0.3926(2) 0.25059(18) 0.1052(3) 0.0155(8) Uani 1 1 d . . . . .
C14 C 0.3218(2) 0.21558(19) 0.1267(3) 0.0170(8) Uani 1 1 d . . . . .
H14 H 0.2841 0.2141 0.0724 0.020 Uiso 1 1 calc R . . . .
C15 C 0.3081(2) 0.1831(2) 0.2290(3) 0.0198(9) Uani 1 1 d . . . . .
H15 H 0.2602 0.1613 0.2432 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3635(2) 0.1822(2) 0.3109(3) 0.0203(9) Uani 1 1 d . . . . .
C17 C 0.4346(2) 0.2150(2) 0.2865(3) 0.0217(9) Uani 1 1 d . . . . .
H17 H 0.4733 0.2138 0.3394 0.026 Uiso 1 1 calc R . . . .
C18 C 0.4490(2) 0.2492(2) 0.1865(3) 0.0218(9) Uani 1 1 d . . . . .
H18 H 0.4967 0.2716 0.1730 0.026 Uiso 1 1 calc R . . . .
C19 C 0.3478(2) 0.1464(2) 0.4218(3) 0.0333(11) Uani 1 1 d . . . . .
H19A H 0.2934 0.1462 0.4355 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.3733 0.1756 0.4782 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.3667 0.0945 0.4225 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.40146(18) 0.5810(2) -0.0446(3) 0.0183(8) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0124(2) 0.0124(2) 0.0115(3) -0.0011(2) 0.0011(2) -0.0013(3)
S1 0.0243(6) 0.0145(5) 0.0417(6) 0.0034(5) 0.0037(6) -0.0002(4)
N1 0.0122(16) 0.0160(17) 0.0106(15) -0.0021(13) -0.0018(12) -0.0010(12)
N2 0.0111(15) 0.0152(15) 0.0161(15) 0.0015(14) -0.0023(15) -0.0016(13)
N3 0.0155(17) 0.0187(18) 0.0183(17) -0.0033(14) 0.0013(15) -0.0045(14)
C1 0.0163(19) 0.023(2) 0.022(2) -0.0009(18) 0.0034(18) -0.0011(14)
C2 0.017(2) 0.032(2) 0.022(2) -0.0071(17) -0.0054(19) -0.0002(18)
C3 0.019(2) 0.042(2) 0.014(2) -0.0059(18) 0.0018(18) 0.0022(19)
C4 0.016(2) 0.028(2) 0.023(2) -0.0059(17) 0.0000(17) -0.0007(17)
C5 0.0118(19) 0.017(2) 0.016(2) 0.0005(16) 0.0022(15) -0.0007(14)
C6 0.0088(19) 0.0146(19) 0.018(2) -0.0009(16) 0.0004(16) 0.0009(16)
C7 0.019(2) 0.0166(19) 0.0099(18) 0.0016(15) 0.0050(17) -0.0010(17)
C8 0.018(2) 0.021(2) 0.021(2) 0.0002(18) 0.0004(17) 0.0016(17)
C9 0.027(2) 0.022(2) 0.020(2) -0.0024(19) 0.0052(18) -0.0053(17)
C10 0.031(3) 0.012(2) 0.022(2) 0.0019(16) 0.007(2) -0.0001(18)
C11 0.027(2) 0.022(2) 0.019(2) 0.0050(18) -0.0010(19) 0.0068(17)
C12 0.017(2) 0.018(2) 0.014(2) 0.0018(17) -0.0005(17) -0.0003(16)
C13 0.016(2) 0.015(2) 0.016(2) -0.0019(16) 0.0019(16) 0.0026(16)
C14 0.014(2) 0.017(2) 0.020(2) 0.0006(17) -0.0026(17) 0.0005(16)
C15 0.018(2) 0.021(2) 0.021(2) 0.0018(17) 0.0043(17) -0.0044(16)
C16 0.030(2) 0.014(2) 0.017(2) 0.0008(17) 0.0031(18) 0.0005(17)
C17 0.028(2) 0.021(2) 0.016(2) 0.0053(17) -0.0081(17) -0.0042(18)
C18 0.019(2) 0.022(2) 0.025(2) -0.0005(18) -0.0027(18) -0.0047(16)
C19 0.048(3) 0.035(3) 0.016(2) 0.011(2) -0.003(2) -0.013(2)
C20 0.0079(19) 0.024(2) 0.0227(18) -0.0046(17) 0.0025(16) -0.0025(17)
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'
Fe Fe 0.3463 0.8444 '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'
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
N1 Fe1 N1 174.03(16) 6 . ?
N2 Fe1 N1 95.02(12) . . ?
N2 Fe1 N1 80.72(12) . 6 ?
N2 Fe1 N1 80.72(12) 6 . ?
N2 Fe1 N1 95.02(12) 6 6 ?
N2 Fe1 N2 89.81(16) 6 . ?
N3 Fe1 N1 93.59(11) . 6 ?
N3 Fe1 N1 93.59(11) 6 . ?
N3 Fe1 N1 90.58(11) 6 6 ?
N3 Fe1 N1 90.58(11) . . ?
N3 Fe1 N2 174.23(12) . . ?
N3 Fe1 N2 89.71(12) 6 . ?
N3 Fe1 N2 174.23(12) 6 6 ?
N3 Fe1 N2 89.71(12) . 6 ?
N3 Fe1 N3 91.35(18) 6 . ?
C1 N1 Fe1 127.1(2) . . ?
C1 N1 C5 117.3(3) . . ?
C5 N1 Fe1 115.5(2) . . ?
C6 N2 Fe1 116.3(2) . . ?
C6 N2 C13 120.6(3) . . ?
C13 N2 Fe1 122.9(2) . . ?
C20 N3 Fe1 173.7(3) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 C6 112.4(3) . 6 ?
C4 C5 C6 124.7(3) . 6 ?
N2 C6 C5 115.1(3) . 6 ?
N2 C6 C7 124.2(3) . . ?
C5 C6 C7 120.7(3) 6 . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 C12 119.3(3) . . ?
C12 C7 C6 119.6(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 N2 120.6(3) . . ?
C18 C13 N2 120.4(3) . . ?
C18 C13 C14 118.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 117.4(3) . . ?
C15 C16 C19 121.3(3) . . ?
C17 C16 C19 121.3(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 S1 178.1(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
Fe1 N1 1.956(3) 6 ?
Fe1 N1 1.956(3) . ?
Fe1 N2 1.949(3) 6 ?
Fe1 N2 1.949(3) . ?
Fe1 N3 1.947(3) 6 ?
Fe1 N3 1.947(3) . ?
S1 C20 1.635(4) . ?
N1 C1 1.345(4) . ?
N1 C5 1.352(4) . ?
N2 C6 1.301(4) . ?
N2 C13 1.425(4) . ?
N3 C20 1.169(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(5) . ?
C5 C6 1.462(5) 6 ?
C6 C5 1.462(5) 6 ?
C6 C7 1.486(4) . ?
C7 C8 1.389(5) . ?
C7 C12 1.393(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(5) . ?
C13 C18 1.390(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(5) . ?
C16 C17 1.393(5) . ?
C16 C19 1.506(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(5) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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
Fe1 N1 C1 C2 178.7(3) . . . . ?
Fe1 N1 C5 C4 -179.7(3) . . . . ?
Fe1 N1 C5 C6 -1.2(4) . . . 6 ?
Fe1 N2 C6 C5 2.1(4) . . . 6 ?
Fe1 N2 C6 C7 179.6(3) . . . . ?
Fe1 N2 C13 C14 103.4(3) . . . . ?
Fe1 N2 C13 C18 -71.2(4) . . . . ?
N1 C1 C2 C3 1.2(5) . . . . ?
N2 C6 C7 C8 113.3(4) . . . . ?
N2 C6 C7 C12 -68.5(5) . . . . ?
N2 C13 C14 C15 -172.1(3) . . . . ?
N2 C13 C18 C17 173.6(3) . . . . ?
C1 N1 C5 C4 0.6(5) . . . . ?
C1 N1 C5 C6 179.1(3) . . . 6 ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 N1 0.8(6) . . . . ?
C3 C4 C5 C6 -177.5(3) . . . 6 ?
C5 N1 C1 C2 -1.6(5) . . . . ?
C5 C6 C7 C8 -69.3(5) 6 . . . ?
C5 C6 C7 C12 108.8(4) 6 . . . ?
C6 N2 C13 C14 -71.5(4) . . . . ?
C6 N2 C13 C18 113.9(4) . . . . ?
C6 C7 C8 C9 179.5(3) . . . . ?
C6 C7 C12 C11 -179.1(3) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C7 C12 C11 -0.9(5) . . . . ?
C8 C9 C10 C11 -1.4(6) . . . . ?
C9 C10 C11 C12 1.8(6) . . . . ?
C10 C11 C12 C7 -0.6(6) . . . . ?
C12 C7 C8 C9 1.3(5) . . . . ?
C13 N2 C6 C5 177.4(3) . . . 6 ?
C13 N2 C6 C7 -5.1(5) . . . . ?
C13 C14 C15 C16 -1.9(5) . . . . ?
C14 C13 C18 C17 -1.0(5) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C14 C15 C16 C19 -179.8(3) . . . . ?
C15 C16 C17 C18 1.9(5) . . . . ?
C16 C17 C18 C13 -1.2(6) . . . . ?
C18 C13 C14 C15 2.6(5) . . . . ?
C19 C16 C17 C18 -178.6(4) . . . . ?