#------------------------------------------------------------------------------
#$Date: 2019-05-29 04:18:18 +0300 (Wed, 29 May 2019) $
#$Revision: 215578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/01/7700102.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_7700102
loop_
_publ_author_name
'Zaiter, Samantha'
'Kirk, Charlotte'
'Taylor, Matthew'
'Klein, Y. Maximilian'
'Housecroft, Catherine E.'
'Sciortino, Natasha F.'
'Clements, John E.'
'Cooper, Richard I.'
'Kepert, Cameron J.'
'Neville, Suzanne M.'
_publ_section_title
;
 Heteroatom substitution effects in spin crossover dinuclear complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7337
_journal_page_last               7343
_journal_paper_doi               10.1039/c8dt05010d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C39 H30 Fe2 N24 S9, 4(C H4 O)'
_chemical_formula_sum            'C43 H46 Fe2 N24 O4 S9'
_chemical_formula_weight         1363.28
_chemical_name_common            'thtrz-S 100 K'
_chemical_name_systematic        '[Fe2(NCS)4(thtrz)5].4MeOH'
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-06 deposited with the CCDC.    2019-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.665(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9095(9)
_cell_length_b                   13.9867(4)
_cell_length_c                   21.1519(8)
_cell_measurement_reflns_used    10022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.32
_cell_volume                     5860.6(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'POV-RAY, WebLab Viewer'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  mirror
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.556
_diffrn_reflns_theta_min         2.913
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
TITL c2om_a.res in C2/c
CELL   20.9095   13.9867   21.1519     90.00    108.67     90.00
SPGR C2/c
# Solvent Accessible Volume =       881
# Electrons Found in S.A.V. =       266
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.661 0.095 0.704 !       4.65 eA-3
C102 0.181 0.363 0.158 !       3.83 eA-3
C103 0.588 0.063 0.624 !       3.24 eA-3
C104 0.987 0.502 0.440 !       1.84 eA-3
C105 0.455 0.070 0.466 !       1.82 eA-3
C106 0.512 0.049 0.482 !       1.56 eA-3
C107 0.982 0.438 0.445 !       1.55 eA-3
C108 0.994 0.471 0.068 !       1.51 eA-3
C109 0.988 0.495 0.000 !       1.50 eA-3
Q110 0.816 0.436 0.372 !       1.33 eA-3
C111 0.018 0.466 0.483 !       1.32 eA-3
C112 0.889 0.453 0.418 !       1.25 eA-3
C113 0.053 0.490 0.047 !       1.19 eA-3
Q114 0.546 0.076 0.950 !       1.18 eA-3
Q115 0.176 0.309 0.182 !       1.12 eA-3
Q116 0.970 0.386 0.014 !       1.07 eA-3
Q117 0.797 0.018 0.626 !       1.05 eA-3
Q118 1.000 0.203 0.249 !       1.04 eA-3
Q119 0.844 0.286 0.361 !       1.03 eA-3
C120 0.062 0.471 0.015 !       1.03 eA-3
C121 0.029 0.488 0.926 !       1.00 eA-3
Q122 0.843 0.488 0.277 !       1.00 eA-3
Q123 0.376 0.437 0.842 !       0.97 eA-3
Q124 0.105 0.498 0.106 !       0.96 eA-3
Q125 0.893 0.345 0.952 !       0.96 eA-3
Q126 0.028 0.047 0.378 !       0.95 eA-3
Q127 0.846 0.338 0.406 !       0.95 eA-3
Q128 0.186 0.465 0.234 !       0.94 eA-3
Q129 0.498 0.032 0.156 !       0.94 eA-3
Q130 0.015 0.359 0.893 !       0.93 eA-3
Q131 0.814 0.032 0.745 !       0.92 eA-3
Q132 0.969 0.314 0.969 !       0.92 eA-3
Q133 0.361 0.028 0.362 !       0.92 eA-3
Q134 0.895 0.423 0.453 !       0.91 eA-3
Q135 0.561 0.393 0.735 !       0.91 eA-3
Q136 0.516 0.156 0.940 !       0.91 eA-3
Q137 0.843 0.171 0.333 !       0.91 eA-3
Q138 0.453 0.391 0.892 !       0.90 eA-3
Q139 0.988 0.219 0.375 !       0.89 eA-3
C140 0.544 0.055 0.465 !       0.89 eA-3
C141 0.939 0.410 0.426 !       0.89 eA-3
C142 0.092 0.483 0.563 !       0.89 eA-3
Q143 0.560 0.140 0.421 !       0.89 eA-3
Q144 0.172 0.047 0.173 !       0.88 eA-3
Q145 0.375 0.329 0.361 !       0.87 eA-3
Q146 0.111 0.236 0.406 !       0.87 eA-3
Q147 0.876 0.343 0.904 !       0.87 eA-3
Q148 0.138 0.063 0.264 !       0.87 eA-3
Q149 0.672 0.122 0.935 !       0.86 eA-3
Q150 0.078 0.483 0.220 !       0.86 eA-3
Q151 0.500 0.266 0.670 !       0.86 eA-3
Q152 0.285 0.078 0.827 !       0.85 eA-3
Q153 0.122 0.277 0.326 !       0.85 eA-3
Q154 0.095 0.449 0.451 !       0.85 eA-3
Q155 0.388 0.498 0.094 !       0.85 eA-3
Q156 0.797 0.013 0.170 !       0.85 eA-3
Q157 0.313 0.439 0.687 !       0.84 eA-3
Q158 0.310 0.180 0.893 !       0.84 eA-3
Q159 0.228 0.499 0.048 !       0.84 eA-3
Q160 0.953 0.184 0.017 !       0.84 eA-3
Q161 0.749 0.391 0.107 !       0.83 eA-3
Q162 0.828 0.219 0.280 !       0.83 eA-3
Q163 0.543 0.045 0.926 !       0.83 eA-3
Q164 0.252 0.283 0.406 !       0.82 eA-3
Q165 0.315 0.126 0.469 !       0.82 eA-3
Q166 0.357 0.029 0.034 !       0.82 eA-3
Q167 0.576 0.089 0.466 !       0.82 eA-3
Q168 0.296 0.323 0.667 !       0.82 eA-3
Q169 0.467 0.281 0.124 !       0.81 eA-3
Q170 0.265 0.249 0.451 !       0.81 eA-3
Q171 0.893 0.501 0.235 !       0.81 eA-3
Q172 0.434 0.283 0.015 !       0.81 eA-3
C173 0.472 0.059 0.408 !       0.81 eA-3
Q174 0.357 0.237 0.388 !       0.81 eA-3
Q175 0.431 0.091 0.111 !       0.81 eA-3
Q176 0.252 0.309 0.207 !       0.80 eA-3
Q177 0.921 0.280 0.093 !       0.80 eA-3
Q178 0.144 0.450 0.048 !       0.80 eA-3
Q179 0.717 0.407 0.889 !       0.80 eA-3
Q180 0.237 0.450 0.889 !       0.80 eA-3
Q181 0.768 0.422 0.375 !       0.80 eA-3
Q182 0.285 0.112 0.735 !       0.80 eA-3
Q183 0.236 0.442 0.063 !       0.80 eA-3
Q184 0.157 0.360 0.560 !       0.79 eA-3
Q185 0.735 0.438 0.124 !       0.79 eA-3
Q186 0.114 0.218 0.065 !       0.79 eA-3
Q187 0.203 0.331 0.564 !       0.79 eA-3
Q188 0.861 0.158 0.371 !       0.79 eA-3
Q189 0.156 0.141 0.326 !       0.78 eA-3
Q190 0.221 0.186 0.030 !       0.78 eA-3
Q191 0.330 0.359 0.576 !       0.78 eA-3
Q192 0.033 0.033 0.454 !       0.77 eA-3
C193 0.442 0.072 0.423 !       0.77 eA-3
Q194 0.920 0.011 0.249 !       0.77 eA-3
Q195 0.481 0.107 0.971 !       0.76 eA-3
Q196 0.546 0.470 0.488 !       0.76 eA-3
C197 0.557 0.027 0.489 !       0.76 eA-3
Q198 0.318 0.044 0.829 !       0.76 eA-3
Q199 0.093 0.188 0.029 !       0.75 eA-3
;
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7475
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0646
_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)+(0.0519P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4101
_reflns_number_total             7475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt05010d2.cif
_cod_data_source_block           1884825
_cod_database_code               7700102
_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   0.778
_shelx_estimated_absorpt_t_max   0.844
_platon_squeeze_void_probe_radius 1.20
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
Fe1 Fe 0.56088(3) 0.39814(3) 0.69339(2) 0.02534(15) Uani 1 1 d . . . . .
S4 S 0.65698(5) 0.72007(6) 0.39604(5) 0.0354(2) Uani 1 1 d . . . . .
S2 S 0.51981(5) 0.28483(7) 0.46493(5) 0.0416(3) Uani 1 1 d . . . . .
S3 S 0.17773(6) 0.65140(8) 0.46513(5) 0.0323(3) Uani 0.8 1 d D . P A 1
S1 S 0.79229(6) 0.38439(8) 0.81142(6) 0.0544(3) Uani 1 1 d . . . . .
S5 S 0.5350(2) -0.1778(3) 0.71428(19) 0.0313(6) Uani 0.5 1 d D . P B -1
N11 N 0.51710(14) 0.27478(18) 0.72679(13) 0.0257(7) Uani 1 1 d . . . . .
N3 N 0.46074(14) 0.46566(18) 0.66726(13) 0.0245(6) Uani 1 1 d . . . . .
N4 N 0.42090(14) 0.47262(18) 0.70828(13) 0.0234(6) Uani 1 1 d . . . . .
N9 N 0.64084(15) 0.60805(19) 0.58827(14) 0.0292(7) Uani 1 1 d . . . . .
N5 N 0.36421(15) 0.53052(19) 0.61147(14) 0.0305(7) Uani 1 1 d D . . . .
N12 N 0.500000 0.1280(3) 0.750000 0.0357(11) Uani 1 2 d S T P . .
N10 N 0.64549(15) 0.6423(2) 0.52742(14) 0.0293(7) Uani 1 1 d . . . . .
N8 N 0.60431(15) 0.51788(19) 0.65349(14) 0.0298(7) Uani 1 1 d . . . . .
C7 C 0.25893(14) 0.6480(2) 0.39926(14) 0.0534(7) Uani 0.8 1 d D . P A 1
H7 H 0.297388 0.636970 0.385616 0.064 Uiso 0.8 1 calc R U P A 1
N2 N 0.53529(16) 0.3375(2) 0.59627(16) 0.0366(8) Uani 1 1 d . . . . .
N1 N 0.65943(17) 0.3442(2) 0.73348(16) 0.0349(7) Uani 1 1 d . . . . .
N6 N 0.30434(19) 0.5672(2) 0.56449(17) 0.0234(8) Uani 0.8 1 d D . P A 1
N7 N 0.64786(18) 0.5838(2) 0.69284(16) 0.0452(9) Uani 1 1 d . . . . .
C2 C 0.52901(18) 0.3138(2) 0.54215(19) 0.0274(8) Uani 1 1 d . . . . .
C4 C 0.36377(19) 0.5117(2) 0.67341(17) 0.0296(8) Uani 1 1 d . . . . .
H4 H 0.327240 0.524839 0.689615 0.035 Uiso 1 1 calc R U . . .
C17 C 0.52649(19) 0.1856(2) 0.71421(18) 0.0340(9) Uani 1 1 d . . . . .
H17 H 0.548852 0.164519 0.684085 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4253(2) 0.5015(2) 0.60918(18) 0.0337(9) Uani 1 1 d . . . . .
H3 H 0.440250 0.506292 0.571340 0.040 Uiso 1 1 calc R U . . .
C11 C 0.60184(18) 0.5335(2) 0.59181(18) 0.0304(8) Uani 1 1 d . . . . .
H11 H 0.575925 0.496965 0.554549 0.036 Uiso 1 1 calc R U . . .
C13 C 0.66199(19) 0.7796(2) 0.46854(17) 0.0317(8) Uani 1 1 d . . . . .
C16 C 0.66470(19) 0.8245(2) 0.35723(18) 0.0340(9) Uani 1 1 d . . . . .
H16 H 0.664383 0.828259 0.312284 0.041 Uiso 1 1 calc R U . . .
C1 C 0.7148(2) 0.3599(2) 0.7654(2) 0.0352(9) Uani 1 1 d . . . . .
C5 C 0.4754(4) -0.2889(6) 0.7763(4) 0.023(2) Uiso 0.5 1 d D . P B -1
H5 H 0.460553 -0.344140 0.793775 0.028 Uiso 0.5 1 calc R U P B -1
C9 C 0.1467(2) 0.6921(3) 0.38711(19) 0.0417(10) Uani 1 1 d . . . . .
H9A H 0.101822 0.714597 0.367698 0.050 Uiso 0.8 1 calc R U P A 1
H9B H 0.101822 0.714597 0.367698 0.050 Uiso 0.2 1 calc R U P A 2
C12 C 0.65650(19) 0.7326(3) 0.52705(18) 0.0347(9) Uani 1 1 d . . . . .
H12 H 0.661106 0.768986 0.566163 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6712(2) 0.9003(3) 0.3971(2) 0.0466(11) Uani 1 1 d . . . . .
H15 H 0.676487 0.963843 0.383778 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3121(2) 0.5933(3) 0.5103(2) 0.0243(10) Uani 0.8 1 d D . P A 1
H6 H 0.355463 0.588458 0.505051 0.029 Uiso 0.8 1 calc R U P A 1
C8B C 0.2562(2) 0.6303(3) 0.4561(2) 0.0245(10) Uani 0.8 1 d D . P A 1
C14 C 0.6694(2) 0.8757(3) 0.4613(2) 0.0524(12) Uani 1 1 d . . . . .
H14 H 0.673031 0.921086 0.495717 0.063 Uiso 1 1 calc R U . . .
C10 C 0.6686(2) 0.6372(3) 0.65215(19) 0.0477(11) Uani 1 1 d . . . . .
H10 H 0.699117 0.689324 0.665785 0.057 Uiso 1 1 calc R U . . .
C18 C 0.1928(2) 0.6894(3) 0.3548(2) 0.0524(12) Uani 1 1 d . . . . .
H18 H 0.184947 0.710629 0.310276 0.063 Uiso 0.8 1 calc R U P A 1
H18A H 0.184947 0.710629 0.310276 0.063 Uiso 0.2 1 calc R U P A 2
C19 C 0.4882(3) -0.1285(4) 0.7598(3) 0.0175(15) Uiso 0.5 1 d D . P B -1
C1A C 0.4822(4) -0.0248(5) 0.7657(4) 0.0233(17) Uani 0.5 1 d . . P B -1
H1A H 0.456525 0.001100 0.791450 0.028 Uiso 0.5 1 calc R U P B -1
C20 C 0.4588(9) -0.1976(13) 0.7885(9) 0.0313(6) Uani 0.5 1 d D . P B -1
H20 H 0.430072 -0.183129 0.814091 0.038 Uiso 0.5 1 calc R U P B -1
N13 N 0.5112(4) 0.0289(4) 0.7365(4) 0.0271(18) Uani 0.5 1 d . . P B -1
C1B C 0.5152(4) -0.2921(5) 0.7367(4) 0.023(2) Uiso 0.5 1 d D . P B -1
H1B H 0.530580 -0.349777 0.722740 0.028 Uiso 0.5 1 calc R U P B -1
N0AA N 0.3377(7) 0.5621(10) 0.5402(6) 0.0234(8) Uani 0.2 1 d D . P A 2
C2AA C 0.2796(8) 0.5878(13) 0.5351(9) 0.0243(10) Uani 0.2 1 d D . P A 2
H2AA H 0.263735 0.583258 0.572313 0.029 Uiso 0.2 1 calc R U P A 2
C8A C 0.2350(8) 0.6254(16) 0.4710(8) 0.0245(10) Uani 0.2 1 d D . P A 2
C8 C 0.17773(6) 0.65140(8) 0.46513(5) 0.0323(3) Uani 0.2 1 d D . P A 2
H8 H 0.155531 0.648947 0.497887 0.039 Uiso 0.2 1 calc R U P A 2
S7 S 0.25893(14) 0.6480(2) 0.39926(14) 0.0534(7) Uani 0.2 1 d D . 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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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
N1 Fe1 N2 99.06(12) . .
N1 Fe1 N11 92.54(11) . .
N2 Fe1 N11 89.72(10) . .
N1 Fe1 N8 87.50(11) . .
N2 Fe1 N8 86.58(11) . .
N11 Fe1 N8 176.26(10) . .
N1 Fe1 N3 170.73(11) . .
N2 Fe1 N3 90.21(11) . .
N11 Fe1 N3 87.51(10) . .
N8 Fe1 N3 93.06(10) . .
N1 Fe1 N4 86.51(11) . 2_656
N2 Fe1 N4 174.15(11) . 2_656
N11 Fe1 N4 91.80(9) . 2_656
N8 Fe1 N4 91.93(10) . 2_656
N3 Fe1 N4 84.23(10) . 2_656
C16 S4 C13 91.52(17) . .
C9 S3 C8B 91.8(2) . .
C19 S5 C1B 89.4(4) . .
C17 N11 N11 106.9(2) . 2_656
C17 N11 Fe1 125.9(2) . .
N11 N11 Fe1 126.57(8) 2_656 .
C3 N3 N4 106.7(3) . .
C3 N3 Fe1 127.2(2) . .
N4 N3 Fe1 125.98(19) . .
C4 N4 N3 107.5(3) . .
C4 N4 Fe1 124.8(2) . 2_656
N3 N4 Fe1 126.11(19) . 2_656
C11 N9 C10 104.7(3) . .
C11 N9 N10 122.5(3) . .
C10 N9 N10 132.7(3) . .
C4 N5 C3 106.1(3) . .
C4 N5 N6 118.3(3) . .
C3 N5 N6 135.4(3) . .
C4 N5 N0AA 157.9(6) . .
C3 N5 N0AA 95.9(6) . .
C17 N12 C17 106.1(4) 2_656 .
C17 N12 N13 143.9(3) 2_656 .
C17 N12 N13 110.0(3) . .
C12 N10 N9 113.9(3) . .
C11 N8 N7 107.4(3) . .
C11 N8 Fe1 128.4(2) . .
N7 N8 Fe1 123.6(2) . .
C8B C7 C18 111.1(3) . .
C8B C7 H7 124.5 . .
C18 C7 H7 124.5 . .
C2 N2 Fe1 169.3(3) . .
C1 N1 Fe1 146.6(3) . .
C6 N6 N5 113.4(3) . .
C10 N7 N8 106.2(3) . .
N2 C2 S2 177.8(3) . .
N4 C4 N5 110.1(3) . .
N4 C4 H4 125.0 . .
N5 C4 H4 125.0 . .
N11 C17 N12 110.1(3) . .
N11 C17 H17 125.0 . .
N12 C17 H17 125.0 . .
N3 C3 N5 109.7(3) . .
N3 C3 H3 125.2 . .
N5 C3 H3 125.2 . .
N8 C11 N9 110.8(3) . .
N8 C11 H11 124.6 . .
N9 C11 H11 124.6 . .
C14 C13 C12 126.1(3) . .
C14 C13 S4 110.7(3) . .
C12 C13 S4 123.2(3) . .
C15 C16 S4 112.4(3) . .
C15 C16 H16 123.8 . .
S4 C16 H16 123.8 . .
N1 C1 S1 178.5(4) . .
C1B C5 C20 112.9(10) . .
C1B C5 H5 123.5 . .
C20 C5 H5 123.5 . .
C18 C9 C8 112.2(3) . .
C18 C9 S3 112.2(3) . .
C18 C9 H9A 123.9 . .
S3 C9 H9A 123.9 . .
C18 C9 H9B 123.9 . .
C8 C9 H9B 123.9 . .
N10 C12 C13 121.3(3) . .
N10 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C16 C15 C14 112.7(3) . .
C16 C15 H15 123.6 . .
C14 C15 H15 123.6 . .
N6 C6 C8B 121.1(4) . .
N6 C6 H6 119.5 . .
C8B C6 H6 119.5 . .
C7 C8B C6 124.0(4) . .
C7 C8B S3 114.2(3) . .
C6 C8B S3 121.8(3) . .
C13 C14 C15 112.6(3) . .
C13 C14 H14 123.7 . .
C15 C14 H14 123.7 . .
N7 C10 N9 110.9(3) . .
N7 C10 H10 124.6 . .
N9 C10 H10 124.6 . .
C9 C18 S7 110.7(3) . .
C9 C18 C7 110.7(3) . .
C9 C18 H18 124.6 . .
C7 C18 H18 124.6 . .
C9 C18 H18A 124.6 . .
S7 C18 H18A 124.6 . .
C20 C19 C1A 126.2(11) . .
C20 C19 S5 112.1(9) . .
C1A C19 S5 121.7(5) . .
N13 C1A C19 119.0(5) . .
N13 C1A H1A 120.5 . .
C19 C1A H1A 120.5 . .
C5 C20 C19 113.2(16) . .
C5 C20 H20 123.4 . .
C19 C20 H20 123.4 . .
C1A N13 N12 110.1(4) . .
C5 C1B S5 112.4(7) . .
C5 C1B H1B 123.8 . .
S5 C1B H1B 123.8 . .
C2AA N0AA N5 102.3(12) . .
N0AA C2AA C8A 120.0(16) . .
N0AA C2AA H2AA 120.0 . .
C8A C2AA H2AA 120.0 . .
C8 C8A C2AA 120.8(12) . .
C8 C8A S7 113.4(10) . .
C2AA C8A S7 125.6(11) . .
C8A C8 C9 105.1(7) . .
C8A C8 H8 127.4 . .
C9 C8 H8 127.4 . .
C18 S7 C8A 98.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.102(3) .
Fe1 N2 2.127(3) .
Fe1 N11 2.174(3) .
Fe1 N8 2.198(3) .
Fe1 N3 2.200(3) .
Fe1 N4 2.247(3) 2_656
S4 C16 1.709(3) .
S4 C13 1.718(3) .
S2 C2 1.634(4) .
S3 C9 1.668(4) .
S3 C8B 1.736(4) .
S1 C1 1.637(5) .
S5 C19 1.720(6) .
S5 C1B 1.755(8) .
N11 C17 1.303(4) .
N11 N11 1.387(5) 2_656
N3 C3 1.314(4) .
N3 N4 1.385(3) .
N4 C4 1.306(4) .
N9 C11 1.340(4) .
N9 C10 1.352(5) .
N9 N10 1.406(4) .
N5 C4 1.339(4) .
N5 C3 1.356(5) .
N5 N6 1.422(4) .
N5 N0AA 1.496(12) .
N12 C17 1.341(4) 2_656
N12 C17 1.341(4) .
N12 N13 1.450(6) .
N10 C12 1.284(4) .
N8 C11 1.307(4) .
N8 N7 1.374(4) .
C7 C8B 1.247(5) .
C7 C18 1.516(5) .
C7 H7 0.9500 .
N2 C2 1.158(4) .
N1 C1 1.160(5) .
N6 C6 1.261(5) .
N7 C10 1.314(4) .
C4 H4 0.9500 .
C17 H17 0.9500 .
C3 H3 0.9500 .
C11 H11 0.9500 .
C13 C14 1.368(5) .
C13 C12 1.438(5) .
C16 C15 1.333(5) .
C16 H16 0.9500 .
C5 C1B 1.358(10) .
C5 C20 1.37(2) .
C5 H5 0.9500 .
C9 C18 1.349(5) .
C9 C8 1.668(4) .
C9 H9A 0.9500 .
C9 H9B 0.9500 .
C12 H12 0.9500 .
C15 C14 1.413(5) .
C15 H15 0.9500 .
C6 C8B 1.447(6) .
C6 H6 0.9500 .
C14 H14 0.9500 .
C10 H10 0.9500 .
C18 S7 1.516(5) .
C18 H18 0.9500 .
C18 H18A 0.9500 .
C19 C20 1.387(11) .
C19 C1A 1.464(9) .
C1A N13 1.247(7) .
C1A H1A 0.9500 .
C20 H20 0.9500 .
C1B H1B 0.9500 .
N0AA C2AA 1.237(15) .
C2AA C8A 1.474(16) .
C2AA H2AA 0.9500 .
C8A C8 1.219(13) .
C8A S7 1.772(13) .
C8 H8 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 220 67 ' '
2 0.500 0.000 1.000 220 67 ' '
3 0.000 0.500 0.000 220 67 ' '
4 1.000 0.500 0.500 220 67 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.056
1 1 0 1.782
-1 1 1 1.882
1 1 1 2.209
-2 0 2 2.384
0 0 2 2.033
-1 1 2 2.444
