#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:54:09 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716246.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_7716246
loop_
_publ_author_name
'Sundaresan, Sriram'
'Eppelsheimer, Julian'
'Gera, Esha'
'Wiener, Lukas'
'Carrella, Luca M.'
'Vignesh, Kuduva R.'
'Rentschler, Eva'
_publ_section_title
;
 A combined theoretical and experimental approach to determine the right
 choice of co-ligand to impart spin crossover in Fe(II) complexes based on
 1,3,4-oxadiazole ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10303
_journal_page_last               10317
_journal_paper_doi               10.1039/d4dt01141d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C23 H19 Fe N7 O S2, 1.333(C2 H3 N), C1.167 H1 N0.667'
_chemical_formula_sum            'C28 H26.5 Fe N9.5 O S2'
_chemical_formula_weight         632.06
_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     dual
_audit_creation_date             2024-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.110(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.6059(10)
_cell_length_b                   11.7584(5)
_cell_length_c                   17.6574(6)
_cell_measurement_reflns_used    37934
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      1.86
_cell_volume                     6134.8(4)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details
;
 3079 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56051
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.969
_diffrn_reflns_theta_min         1.864
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.2527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8963
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0848
_reflns_d_resolution_high        0.691
_reflns_d_resolution_low         10.925
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              43
_reflns_limit_h_min              -38
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                6971
_reflns_number_total             8963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01141d2.cif
_cod_data_source_block           je-259-4
_cod_depositor_comments
'Adding full bibliography for 7716239--7716246.cif.'
_cod_original_formula_sum        'C28 H26.50 Fe N9.50 O S2'
_cod_database_code               7716246
_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_max   0.930
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(N11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N9(0.5) C26(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) N10(0.5)
 C28(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) N11(0.5) C30(0.5) C31(0.5)
 H31A(0.5) H31B(0.5) H31C(0.5)
4.a Riding coordinates:
 C29(H29A,H29B,H29C)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21)
4.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C25(H25A,H25B,H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.31332(2) 0.43992(2) 0.25356(2) 0.02178(5) Uani 1 1 d . . . . .
S1 S 0.33526(2) 0.76829(3) 0.10127(2) 0.03367(8) Uani 1 1 d . . . . .
S2 S 0.16149(2) 0.43669(4) 0.08673(3) 0.06056(14) Uani 1 1 d . . . . .
O1 O 0.43582(3) 0.34069(7) 0.41122(5) 0.02815(18) Uani 1 1 d . . . . .
N1 N 0.42463(3) 0.48577(9) 0.32772(6) 0.0286(2) Uani 1 1 d . . . . .
N2 N 0.38323(3) 0.43218(8) 0.32498(6) 0.0257(2) Uani 1 1 d . . . . .
N3 N 0.31220(3) 0.28758(8) 0.33504(6) 0.02284(19) Uani 1 1 d . . . . .
N4 N 0.33452(3) 0.29028(9) 0.19622(6) 0.0263(2) Uani 1 1 d . . . . .
N5 N 0.29681(3) 0.51146(8) 0.35894(6) 0.02350(19) Uani 1 1 d . . . . .
N6 N 0.32275(4) 0.58223(10) 0.19186(7) 0.0351(2) Uani 1 1 d . . . . .
N7 N 0.24563(4) 0.41224(10) 0.19288(7) 0.0329(2) Uani 1 1 d . . . . .
C1 C 0.52102(5) 0.54190(13) 0.37332(10) 0.0401(3) Uani 1 1 d . . . . .
H1 H 0.501947 0.587106 0.333560 0.048 Uiso 1 1 calc R U . . .
C2 C 0.56701(5) 0.56643(14) 0.39943(11) 0.0463(4) Uani 1 1 d . . . . .
H2 H 0.579468 0.628306 0.377452 0.056 Uiso 1 1 calc R U . . .
C3 C 0.59451(5) 0.50019(14) 0.45760(10) 0.0461(4) Uani 1 1 d . . . . .
H3 H 0.625786 0.517752 0.476062 0.055 Uiso 1 1 calc R U . . .
C4 C 0.57687(5) 0.40881(15) 0.48901(9) 0.0436(4) Uani 1 1 d . . . . .
H4 H 0.596114 0.363362 0.528396 0.052 Uiso 1 1 calc R U . . .
C5 C 0.53088(4) 0.38311(12) 0.46305(8) 0.0359(3) Uani 1 1 d . . . . .
H5 H 0.518737 0.320042 0.484355 0.043 Uiso 1 1 calc R U . . .
C6 C 0.50302(4) 0.45045(11) 0.40586(8) 0.0306(3) Uani 1 1 d . . . . .
C7 C 0.45442(4) 0.42920(10) 0.37927(8) 0.0278(2) Uani 1 1 d . . . . .
C8 C 0.39138(4) 0.34902(10) 0.37390(7) 0.0245(2) Uani 1 1 d . . . . .
C9 C 0.35751(4) 0.26630(10) 0.38924(7) 0.0260(2) Uani 1 1 d . . . . .
H9A H 0.367281 0.187746 0.381833 0.031 Uiso 1 1 calc R U . . .
H9B H 0.355734 0.274045 0.444189 0.031 Uiso 1 1 calc R U . . .
C10 C 0.29724(4) 0.19074(10) 0.28113(7) 0.0288(2) Uani 1 1 d . . . . .
H10A H 0.264391 0.197399 0.256153 0.035 Uiso 1 1 calc R U . . .
H10B H 0.302486 0.118714 0.311169 0.035 Uiso 1 1 calc R U . . .
C11 C 0.27785(4) 0.31530(10) 0.37742(7) 0.0272(2) Uani 1 1 d . . . . .
H11A H 0.281597 0.264114 0.423182 0.033 Uiso 1 1 calc R U . . .
H11B H 0.247240 0.302861 0.342359 0.033 Uiso 1 1 calc R U . . .
C12 C 0.32268(4) 0.18846(10) 0.21872(7) 0.0268(2) Uani 1 1 d . . . . .
C13 C 0.33250(5) 0.08774(12) 0.18644(8) 0.0376(3) Uani 1 1 d . . . . .
H13 H 0.323490 0.016810 0.203263 0.045 Uiso 1 1 calc R U . . .
C14 C 0.35578(6) 0.09257(13) 0.12899(9) 0.0465(4) Uani 1 1 d . . . . .
H14 H 0.362253 0.024847 0.104656 0.056 Uiso 1 1 calc R U . . .
C15 C 0.36945(6) 0.19642(13) 0.10750(9) 0.0427(3) Uani 1 1 d . . . . .
H15 H 0.386324 0.201267 0.069441 0.051 Uiso 1 1 calc R U . . .
C16 C 0.35826(5) 0.29301(12) 0.14204(7) 0.0335(3) Uani 1 1 d . . . . .
H16 H 0.367683 0.364625 0.127026 0.040 Uiso 1 1 calc R U . . .
C17 C 0.28229(4) 0.43686(10) 0.40487(7) 0.0244(2) Uani 1 1 d . . . . .
C18 C 0.27063(4) 0.47008(11) 0.47271(7) 0.0297(3) Uani 1 1 d . . . . .
H18 H 0.260295 0.415645 0.503837 0.036 Uiso 1 1 calc R U . . .
C19 C 0.27432(5) 0.58363(12) 0.49412(8) 0.0329(3) Uani 1 1 d . . . . .
H19 H 0.266338 0.608431 0.539949 0.040 Uiso 1 1 calc R U . . .
C20 C 0.28988(4) 0.66076(11) 0.44752(7) 0.0317(3) Uani 1 1 d . . . . .
H20 H 0.293014 0.739029 0.461193 0.038 Uiso 1 1 calc R U . . .
C21 C 0.30071(4) 0.62144(10) 0.38082(7) 0.0263(2) Uani 1 1 d . . . . .
H21 H 0.311367 0.674351 0.349094 0.032 Uiso 1 1 calc R U . . .
C22 C 0.32832(4) 0.65950(10) 0.15427(7) 0.0267(2) Uani 1 1 d . . . . .
C23 C 0.21080(4) 0.42211(11) 0.14846(8) 0.0295(3) Uani 1 1 d . . . . .
N9 N 0.48117(16) -0.2077(5) 0.2431(3) 0.1021(15) Uani 0.5 1 d . . P A -1
C26 C 0.45169(17) -0.1993(4) 0.2706(3) 0.0698(11) Uani 0.5 1 d . . P A -1
C27 C 0.4172(4) -0.1968(7) 0.3087(6) 0.0738(19) Uani 0.5 1 d . . P A -1
H27A H 0.399197 -0.266484 0.296707 0.111 Uiso 0.5 1 calc R U P A -1
H27B H 0.397817 -0.130655 0.290837 0.111 Uiso 0.5 1 calc R U P A -1
H27C H 0.430460 -0.191531 0.365478 0.111 Uiso 0.5 1 calc R U P A -1
N10 N 0.4395(3) 0.1256(6) 0.3178(4) 0.100(2) Uani 0.5 1 d . . P B -1
C28 C 0.46449(18) 0.1624(5) 0.2866(3) 0.0799(14) Uani 0.5 1 d . . P B -1
C29 C 0.4922(5) 0.2190(6) 0.2467(11) 0.121(4) Uani 0.5 1 d . . P B -1
H29A H 0.481469 0.215820 0.190537 0.182 Uiso 0.5 1 d R U P B -1
H29B H 0.496159 0.296940 0.263197 0.182 Uiso 0.5 1 d R U P B -1
H29C H 0.520559 0.179740 0.263197 0.182 Uiso 0.5 1 d R U P B -1
N11 N 0.5677(3) 0.0617(8) 0.1717(5) 0.112(3) Uani 0.5 1 d . U P C -1
C30 C 0.57361(19) -0.0359(7) 0.1782(3) 0.0881(16) Uani 0.5 1 d . U P C -1
C31 C 0.5818(4) -0.1473(8) 0.1915(8) 0.115(4) Uani 0.5 1 d . U P C -1
H31A H 0.563456 -0.176134 0.225189 0.173 Uiso 0.5 1 calc R U P C -1
H31B H 0.613955 -0.158569 0.217407 0.173 Uiso 0.5 1 calc R U P C -1
H31C H 0.574019 -0.188358 0.141443 0.173 Uiso 0.5 1 calc R U P C -1
N8 N 0.54656(6) 0.10238(16) 0.48257(13) 0.0787(5) Uani 1 1 d . . . . .
C24 C 0.54762(5) 0.00981(16) 0.46735(11) 0.0516(4) Uani 1 1 d . . . . .
C25 C 0.55000(8) -0.1111(2) 0.45174(16) 0.0790(6) Uani 1 1 d . . . . .
H25A H 0.530731 -0.128267 0.399333 0.118 Uiso 1 1 calc R U . . .
H25B H 0.539517 -0.154483 0.491014 0.118 Uiso 1 1 calc R U . . .
H25C H 0.581352 -0.131981 0.454339 0.118 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
N2 Fe1 N3 77.22(3) . . ?
N2 Fe1 N4 82.59(4) . . ?
N2 Fe1 N5 86.24(4) . . ?
N4 Fe1 N3 73.79(4) . . ?
N4 Fe1 N5 147.66(4) . . ?
N5 Fe1 N3 74.16(3) . . ?
N6 Fe1 N2 95.05(4) . . ?
N6 Fe1 N3 171.92(4) . . ?
N6 Fe1 N4 107.84(5) . . ?
N6 Fe1 N5 103.29(4) . . ?
N6 Fe1 N7 96.43(5) . . ?
N7 Fe1 N2 168.02(4) . . ?
N7 Fe1 N3 91.43(4) . . ?
N7 Fe1 N4 90.64(4) . . ?
N7 Fe1 N5 94.41(4) . . ?
C8 O1 C7 102.51(9) . . ?
C7 N1 N2 104.95(10) . . ?
N1 N2 Fe1 137.76(8) . . ?
C8 N2 Fe1 114.14(8) . . ?
C8 N2 N1 107.63(10) . . ?
C9 N3 Fe1 111.71(7) . . ?
C10 N3 Fe1 104.44(7) . . ?
C10 N3 C9 111.43(9) . . ?
C11 N3 Fe1 105.86(7) . . ?
C11 N3 C9 112.25(9) . . ?
C11 N3 C10 110.75(9) . . ?
C12 N4 Fe1 116.17(8) . . ?
C12 N4 C16 118.05(11) . . ?
C16 N4 Fe1 125.78(9) . . ?
C17 N5 Fe1 116.20(8) . . ?
C21 N5 Fe1 125.65(8) . . ?
C21 N5 C17 118.14(10) . . ?
C22 N6 Fe1 176.92(12) . . ?
C23 N7 Fe1 161.46(11) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.72(15) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.70(15) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.61(13) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.18(15) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.44(14) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 118.49(12) . . ?
C5 C6 C1 120.33(12) . . ?
C5 C6 C7 121.17(12) . . ?
O1 C7 C6 119.57(11) . . ?
N1 C7 O1 112.76(10) . . ?
N1 C7 C6 127.67(12) . . ?
O1 C8 C9 121.40(10) . . ?
N2 C8 O1 112.15(10) . . ?
N2 C8 C9 126.43(10) . . ?
N3 C9 C8 110.36(9) . . ?
N3 C9 H9A 109.6 . . ?
N3 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 C12 110.63(10) . . ?
H10A C10 H10B 108.1 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 C17 110.89(9) . . ?
H11A C11 H11B 108.0 . . ?
C17 C11 H11A 109.5 . . ?
C17 C11 H11B 109.5 . . ?
N4 C12 C10 115.60(10) . . ?
N4 C12 C13 122.61(12) . . ?
C13 C12 C10 121.79(12) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.43(14) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.35(13) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.83(14) . . ?
C16 C15 H15 120.6 . . ?
N4 C16 C15 122.67(13) . . ?
N4 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
N5 C17 C11 116.19(10) . . ?
N5 C17 C18 122.31(11) . . ?
C18 C17 C11 121.47(11) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.00(12) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.94(12) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.76(12) . . ?
C21 C20 H20 120.6 . . ?
N5 C21 C20 122.84(11) . . ?
N5 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
N6 C22 S1 179.07(12) . . ?
N7 C23 S2 179.30(13) . . ?
N9 C26 C27 174.9(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 C29 173.5(8) . . ?
C28 C29 H29A 114.3 . . ?
C28 C29 H29B 110.2 . . ?
C28 C29 H29C 103.7 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C30 C31 175.7(9) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C24 C25 177.2(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 N2 2.1841(10) . ?
Fe1 N3 2.3033(10) . ?
Fe1 N4 2.2101(10) . ?
Fe1 N5 2.2171(10) . ?
Fe1 N6 2.0578(11) . ?
Fe1 N7 2.0949(11) . ?
S1 C22 1.6313(12) . ?
S2 C23 1.6239(13) . ?
O1 C7 1.3760(15) . ?
O1 C8 1.3515(13) . ?
N1 N2 1.4046(14) . ?
N1 C7 1.2921(16) . ?
N2 C8 1.2854(15) . ?
N3 C9 1.4865(15) . ?
N3 C10 1.4782(15) . ?
N3 C11 1.4770(15) . ?
N4 C12 1.3406(16) . ?
N4 C16 1.3440(16) . ?
N5 C17 1.3462(15) . ?
N5 C21 1.3460(16) . ?
N6 C22 1.1636(16) . ?
N7 C23 1.1529(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(2) . ?
C1 C6 1.398(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3951(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3874(19) . ?
C6 C7 1.4599(17) . ?
C8 C9 1.4967(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C12 1.5063(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C17 1.5041(17) . ?
C12 C13 1.3809(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.3921(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3842(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.3895(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.3836(17) . ?
C21 H21 0.9500 . ?
N9 C26 1.135(6) . ?
C26 C27 1.391(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N10 C28 1.139(8) . ?
C28 C29 1.403(16) . ?
C29 H29A 0.9599 . ?
C29 H29B 0.9598 . ?
C29 H29C 0.9598 . ?
N11 C30 1.163(9) . ?
C30 C31 1.342(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N8 C24 1.124(3) . ?
C24 C25 1.453(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 N2 C8 O1 173.83(7) . . . . ?
Fe1 N2 C8 C9 -4.76(16) . . . . ?
Fe1 N3 C9 C8 -1.32(12) . . . . ?
Fe1 N3 C10 C12 46.34(11) . . . . ?
Fe1 N3 C11 C17 -43.68(10) . . . . ?
Fe1 N4 C12 C10 -1.02(13) . . . . ?
Fe1 N4 C12 C13 178.17(10) . . . . ?
Fe1 N4 C16 C15 -178.53(11) . . . . ?
Fe1 N5 C17 C11 -1.75(13) . . . . ?
Fe1 N5 C17 C18 -179.82(9) . . . . ?
Fe1 N5 C21 C20 -179.91(9) . . . . ?
O1 C8 C9 N3 -174.28(10) . . . . ?
N1 N2 C8 O1 0.24(14) . . . . ?
N1 N2 C8 C9 -178.36(11) . . . . ?
N2 N1 C7 O1 0.24(14) . . . . ?
N2 N1 C7 C6 -178.86(12) . . . . ?
N2 C8 C9 N3 4.19(17) . . . . ?
N3 C10 C12 N4 -32.54(15) . . . . ?
N3 C10 C12 C13 148.26(12) . . . . ?
N3 C11 C17 N5 32.25(14) . . . . ?
N3 C11 C17 C18 -149.67(11) . . . . ?
N4 C12 C13 C14 0.5(2) . . . . ?
N5 C17 C18 C19 -0.41(18) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C1 C6 C7 O1 -179.09(12) . . . . ?
C1 C6 C7 N1 0.0(2) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
C2 C1 C6 C7 177.90(13) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C1 1.3(2) . . . . ?
C4 C5 C6 C7 -177.58(13) . . . . ?
C5 C6 C7 O1 -0.18(19) . . . . ?
C5 C6 C7 N1 178.87(13) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
C7 O1 C8 N2 -0.09(13) . . . . ?
C7 O1 C8 C9 178.58(11) . . . . ?
C7 N1 N2 Fe1 -171.58(10) . . . . ?
C7 N1 N2 C8 -0.29(13) . . . . ?
C8 O1 C7 N1 -0.11(14) . . . . ?
C8 O1 C7 C6 179.08(11) . . . . ?
C9 N3 C10 C12 -74.41(12) . . . . ?
C9 N3 C11 C17 78.44(12) . . . . ?
C10 N3 C9 C8 115.07(11) . . . . ?
C10 N3 C11 C17 -156.31(10) . . . . ?
C10 C12 C13 C14 179.62(13) . . . . ?
C11 N3 C9 C8 -120.05(11) . . . . ?
C11 N3 C10 C12 159.88(10) . . . . ?
C11 C17 C18 C19 -178.37(11) . . . . ?
C12 N4 C16 C15 2.11(19) . . . . ?
C12 C13 C14 C15 1.8(2) . . . . ?
C13 C14 C15 C16 -2.1(2) . . . . ?
C14 C15 C16 N4 0.1(2) . . . . ?
C16 N4 C12 C10 178.40(11) . . . . ?
C16 N4 C12 C13 -2.41(18) . . . . ?
C17 N5 C21 C20 -0.92(17) . . . . ?
C17 C18 C19 C20 -0.48(19) . . . . ?
C18 C19 C20 C21 0.65(19) . . . . ?
C19 C20 C21 N5 0.06(19) . . . . ?
C21 N5 C17 C11 179.17(10) . . . . ?
C21 N5 C17 C18 1.10(17) . . . . ?
