# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 1503111'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_audit_creation_date             2017-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Fe3(NH2-trz)6(SCN)6]n (SCN)n'
_chemical_formula_moiety         'C17 H24 Fe3 N29 S5, C N S'
_chemical_formula_sum            'C18 H24 Fe3 N30 S6'
_chemical_formula_weight         1020.58
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3813(6)
_cell_length_b                   21.4624(12)
_cell_length_c                   16.7387(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.0041(15)
_cell_angle_gamma                90
_cell_volume                     3983.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5966
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1081 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.7960. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1719
_diffrn_reflns_av_unetI/netI     0.1230
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25754
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.362
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4662
_reflns_number_total             7275
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0999P)²+14.3100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Riding coordinates:
 N4(H4A,H4B), N16(H16A,H16B), N20(H20A,H20B), N24(H24A)
2.b Rotating group:
 N8(H8A,H8B), N12(H12A,H12B), N24(H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.30143(8) 0.14921(5) 0.82228(5) 0.0187(3) Uani 1 1 d . . . . .
Fe2 Fe 0.43292(9) 0.17691(5) 0.63546(6) 0.0275(3) Uani 1 1 d . . . . .
Fe3 Fe 0.18640(9) 0.11333(5) 1.01923(5) 0.0232(3) Uani 1 1 d . . . . .
S1 S 0.3182(3) 0.03525(19) 0.4153(2) 0.0966(14) Uani 1 1 d . . . . .
S2 S 0.8351(2) 0.12106(12) 0.61492(13) 0.0480(6) Uani 1 1 d . . . . .
S3 S 0.46506(19) 0.38428(11) 0.52834(14) 0.0446(6) Uani 1 1 d . . . . .
S4 S 0.37399(18) 0.20719(11) 1.28412(11) 0.0401(5) Uani 1 1 d . . . . .
S5 S 0.28000(18) -0.06893(11) 1.18994(12) 0.0393(5) Uani 1 1 d . . . . .
S6 S 0.1303(4) -0.0864(2) 0.6535(3) 0.1163(16) Uani 1 1 d . . . . .
N1 N 0.3737(5) 0.0837(3) 0.7641(3) 0.0224(13) Uani 1 1 d . . . . .
N2 N 0.4212(5) 0.0932(3) 0.6948(3) 0.0257(14) Uani 1 1 d . . . . .
N3 N 0.4451(5) -0.0044(3) 0.7318(3) 0.0258(13) Uani 1 1 d . . . . .
N4 N 0.4903(6) -0.0657(3) 0.7417(4) 0.0350(16) Uani 1 1 d . . . . .
H4A H 0.5144 -0.0803 0.6974 0.042 Uiso 1 1 d R . . . .
H4B H 0.4383 -0.0928 0.7569 0.042 Uiso 1 1 d R . . . .
N5 N 0.2074(5) 0.1834(3) 0.7161(3) 0.0214(13) Uani 1 1 d . . . . .
N6 N 0.2541(5) 0.1923(3) 0.6468(3) 0.0243(13) Uani 1 1 d . . . . .
N7 N 0.0704(5) 0.2251(3) 0.6199(3) 0.0274(14) Uani 1 1 d . . . . .
N8 N -0.0375(5) 0.2516(4) 0.5729(4) 0.0375(17) Uani 1 1 d . . . . .
H8A H -0.0992 0.2258 0.5729 0.045 Uiso 1 1 d GR . . . .
H8B H -0.0531 0.2884 0.5938 0.045 Uiso 1 1 d GR . . . .
N9 N 0.4323(5) 0.2089(3) 0.8178(3) 0.0237(13) Uani 1 1 d . . . . .
N10 N 0.4786(5) 0.2205(3) 0.7493(3) 0.0249(13) Uani 1 1 d . . . . .
N11 N 0.5689(6) 0.2807(3) 0.8483(4) 0.0359(16) Uani 1 1 d . . . . .
N12 N 0.6444(8) 0.3246(4) 0.8966(4) 0.055(2) Uani 1 1 d . . . . .
H12A H 0.7113 0.3271 0.8782 0.066 Uiso 1 1 d GR . . . .
H12B H 0.6086 0.3617 0.8922 0.066 Uiso 1 1 d GR . . . .
N13 N 0.1692(5) 0.0899(3) 0.8259(3) 0.0233(13) Uani 1 1 d . . . . .
N14 N 0.1271(5) 0.0742(3) 0.8955(3) 0.0229(13) Uani 1 1 d . . . . .
N15 N 0.0231(5) 0.0228(3) 0.7913(3) 0.0267(14) Uani 1 1 d . . . . .
N16 N -0.0647(5) -0.0176(3) 0.7453(4) 0.0385(17) Uani 1 1 d . . . . .
H16A H -0.0429 -0.0318 0.7000 0.046 Uiso 1 1 d R . . . .
H16B H -0.1389 -0.0001 0.7319 0.046 Uiso 1 1 d R . . . .
N17 N 0.2257(5) 0.2130(3) 0.8827(3) 0.0207(13) Uani 1 1 d . . . . .
N18 N 0.1843(5) 0.2015(3) 0.9535(3) 0.0223(13) Uani 1 1 d . . . . .
N19 N 0.1573(5) 0.3000(3) 0.9225(3) 0.0246(13) Uani 1 1 d . . . . .
N20 N 0.1233(6) 0.3636(3) 0.9234(4) 0.0314(15) Uani 1 1 d . . . . .
H20A H 0.1656 0.3833 0.8913 0.038 Uiso 1 1 d R . . . .
H20B H 0.1538 0.3773 0.9747 0.038 Uiso 1 1 d R . . . .
N21 N 0.4047(5) 0.1174(3) 0.9276(3) 0.0213(13) Uani 1 1 d . . . . .
N22 N 0.3694(5) 0.1059(3) 0.9991(3) 0.0252(13) Uani 1 1 d . . . . .
N23 N 0.5589(5) 0.0814(3) 1.0177(3) 0.0271(14) Uani 1 1 d . . . . .
N24 N 0.6738(5) 0.0569(4) 1.0575(4) 0.0374(17) Uani 1 1 d . . . . .
H24A H 0.7172 0.0872 1.0884 0.045 Uiso 1 1 d R . . . .
H24B H 0.7140 0.0458 1.0205 0.045 Uiso 1 1 d GR . . . .
N25 N 0.3897(6) 0.1304(3) 0.5261(4) 0.0425(18) Uani 1 1 d . . . . .
N26 N 0.6136(7) 0.1623(3) 0.6405(4) 0.0386(17) Uani 1 1 d . . . . .
N27 N 0.4330(6) 0.2636(4) 0.5817(4) 0.0377(16) Uani 1 1 d . . . . .
N28 N 0.2535(6) 0.1594(3) 1.1315(3) 0.0306(15) Uani 1 1 d . . . . .
N29 N 0.2108(6) 0.0237(3) 1.0717(4) 0.0317(15) Uani 1 1 d . . . . .
N30 N 0.2363(12) -0.1424(5) 0.7984(6) 0.085(4) Uani 1 1 d . . . . .
C1 C 0.3909(6) 0.0253(3) 0.7843(4) 0.0233(15) Uani 1 1 d . . . . .
H1 H 0.3682 0.0062 0.8298 0.028 Uiso 1 1 calc R . . . .
C2 C 0.4625(6) 0.0393(4) 0.6772(4) 0.0292(17) Uani 1 1 d . . . . .
H2 H 0.4993 0.0318 0.6325 0.035 Uiso 1 1 calc R . . . .
C3 C 0.0957(6) 0.2038(4) 0.6971(4) 0.0264(16) Uani 1 1 d . . . . .
H3 H 0.0413 0.2035 0.7326 0.032 Uiso 1 1 calc R . . . .
C4 C 0.1705(6) 0.2169(4) 0.5913(4) 0.0307(18) Uani 1 1 d . . . . .
H4 H 0.1783 0.2278 0.5377 0.037 Uiso 1 1 calc R . . . .
C5 C 0.4888(6) 0.2461(4) 0.8764(4) 0.0259(16) Uani 1 1 d . . . . .
H5 H 0.4750 0.2481 0.9302 0.031 Uiso 1 1 calc R . . . .
C6 C 0.5588(7) 0.2646(4) 0.7693(4) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.6033 0.2827 0.7335 0.045 Uiso 1 1 calc R . . . .
C7 C 0.1024(6) 0.0584(4) 0.7639(4) 0.0281(17) Uani 1 1 d . . . . .
H7 H 0.1096 0.0607 0.7085 0.034 Uiso 1 1 calc R . . . .
C8 C 0.0415(6) 0.0333(4) 0.8722(4) 0.0298(17) Uani 1 1 d . . . . .
H8 H -0.0017 0.0136 0.9076 0.036 Uiso 1 1 calc R . . . .
C9 C 0.2075(6) 0.2722(4) 0.8653(4) 0.0255(16) Uani 1 1 d . . . . .
H9 H 0.2264 0.2926 0.8194 0.031 Uiso 1 1 calc R . . . .
C10 C 0.1463(6) 0.2547(4) 0.9757(4) 0.0270(17) Uani 1 1 d . . . . .
H10 H 0.1150 0.2606 1.0232 0.032 Uiso 1 1 calc R . . . .
C11 C 0.5206(6) 0.1025(4) 0.9401(4) 0.0269(17) Uani 1 1 d . . . . .
H11 H 0.5689 0.1061 0.9009 0.032 Uiso 1 1 calc R . . . .
C12 C 0.4624(6) 0.0843(4) 1.0530(4) 0.0297(17) Uani 1 1 d . . . . .
H12 H 0.4624 0.0726 1.1077 0.036 Uiso 1 1 calc R . . . .
C13 C 0.3611(7) 0.0910(5) 0.4806(5) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.7049(8) 0.1447(4) 0.6319(4) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.4469(6) 0.3136(4) 0.5605(4) 0.0318(18) Uani 1 1 d . . . . .
C16 C 0.3029(6) 0.1788(4) 1.1959(4) 0.0287(17) Uani 1 1 d . . . . .
C17 C 0.2416(6) -0.0140(4) 1.1219(4) 0.0291(17) Uani 1 1 d . . . . .
C18 C 0.1837(11) -0.1175(6) 0.7430(7) 0.061(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.991(6) . ?
Fe1 N5 1.996(5) . ?
Fe1 N9 1.979(6) . ?
Fe1 N13 1.982(6) . ?
Fe1 N17 2.009(6) . ?
Fe1 N21 2.006(5) . ?
Fe2 N2 2.072(6) . ?
Fe2 N6 2.112(6) . ?
Fe2 N10 2.081(6) . ?
Fe2 N25 2.046(8) . ?
Fe2 N26 2.063(8) . ?
Fe2 N27 2.067(8) . ?
Fe3 S3 2.558(2) 4_566 ?
Fe3 N14 2.196(5) . ?
Fe3 N18 2.188(6) . ?
Fe3 N22 2.189(6) . ?
Fe3 N28 2.109(6) . ?
Fe3 N29 2.107(7) . ?
S1 C13 1.619(10) . ?
S2 C14 1.650(10) . ?
S3 Fe3 2.558(2) 4_665 ?
S3 C15 1.638(10) . ?
S4 C16 1.634(8) . ?
S5 C17 1.629(8) . ?
S6 C18 1.628(14) . ?
N1 N2 1.400(8) . ?
N1 C1 1.301(9) . ?
N2 C2 1.308(10) . ?
N3 N4 1.410(9) . ?
N3 C1 1.341(9) . ?
N3 C2 1.354(9) . ?
N4 H4A 0.9011 . ?
N4 H4B 0.9060 . ?
N5 N6 1.393(7) . ?
N5 C3 1.314(9) . ?
N6 C4 1.285(9) . ?
N7 N8 1.420(8) . ?
N7 C3 1.339(9) . ?
N7 C4 1.343(9) . ?
N8 H8A 0.8951 . ?
N8 H8B 0.8962 . ?
N9 N10 1.387(8) . ?
N9 C5 1.315(9) . ?
N10 C6 1.306(10) . ?
N11 N12 1.403(9) . ?
N11 C5 1.340(9) . ?
N11 C6 1.346(9) . ?
N12 H12A 0.8849 . ?
N12 H12B 0.8893 . ?
N13 N14 1.397(7) . ?
N13 C7 1.326(9) . ?
N14 C8 1.305(9) . ?
N15 N16 1.413(8) . ?
N15 C7 1.340(9) . ?
N15 C8 1.342(9) . ?
N16 H16A 0.9008 . ?
N16 H16B 0.9056 . ?
N17 N18 1.392(7) . ?
N17 C9 1.309(9) . ?
N18 C10 1.303(9) . ?
N19 N20 1.419(8) . ?
N19 C9 1.359(9) . ?
N19 C10 1.343(9) . ?
N20 H20A 0.9032 . ?
N20 H20B 0.9002 . ?
N21 N22 1.369(7) . ?
N21 C11 1.327(9) . ?
N22 C12 1.310(9) . ?
N23 N24 1.428(8) . ?
N23 C11 1.351(8) . ?
N23 C12 1.360(9) . ?
N24 H24A 0.9056 . ?
N24 H24B 0.8820 . ?
N25 C13 1.136(11) . ?
N26 C14 1.146(11) . ?
N27 C15 1.152(11) . ?
N28 C16 1.173(9) . ?
N29 C17 1.162(9) . ?
N30 C18 1.120(15) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?

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 N5 91.3(2) . . ?
N1 Fe1 N17 178.0(2) . . ?
N1 Fe1 N21 87.9(2) . . ?
N5 Fe1 N17 89.6(2) . . ?
N5 Fe1 N21 176.5(2) . . ?
N9 Fe1 N1 92.4(2) . . ?
N9 Fe1 N5 89.1(2) . . ?
N9 Fe1 N13 179.4(2) . . ?
N9 Fe1 N17 89.4(2) . . ?
N9 Fe1 N21 87.5(2) . . ?
N13 Fe1 N1 87.8(2) . . ?
N13 Fe1 N5 90.3(2) . . ?
N13 Fe1 N17 90.5(2) . . ?
N13 Fe1 N21 93.0(2) . . ?
N21 Fe1 N17 91.3(2) . . ?
N2 Fe2 N6 85.7(2) . . ?
N2 Fe2 N10 88.9(2) . . ?
N10 Fe2 N6 84.0(2) . . ?
N25 Fe2 N2 88.7(3) . . ?
N25 Fe2 N6 96.5(3) . . ?
N25 Fe2 N10 177.5(3) . . ?
N25 Fe2 N26 90.0(3) . . ?
N25 Fe2 N27 94.2(3) . . ?
N26 Fe2 N2 91.1(3) . . ?
N26 Fe2 N6 172.7(2) . . ?
N26 Fe2 N10 89.4(2) . . ?
N26 Fe2 N27 93.2(3) . . ?
N27 Fe2 N2 174.7(2) . . ?
N27 Fe2 N6 89.6(2) . . ?
N27 Fe2 N10 88.3(3) . . ?
N14 Fe3 S3 88.06(15) . 4_566 ?
N18 Fe3 S3 96.49(16) . 4_566 ?
N18 Fe3 N14 83.7(2) . . ?
N18 Fe3 N22 83.6(2) . . ?
N22 Fe3 S3 173.89(16) . 4_566 ?
N22 Fe3 N14 85.9(2) . . ?
N28 Fe3 S3 95.80(18) . 4_566 ?
N28 Fe3 N14 173.1(2) . . ?
N28 Fe3 N18 90.2(2) . . ?
N28 Fe3 N22 90.3(2) . . ?
N29 Fe3 S3 91.86(18) . 4_566 ?
N29 Fe3 N14 91.6(2) . . ?
N29 Fe3 N18 170.2(2) . . ?
N29 Fe3 N22 87.5(2) . . ?
N29 Fe3 N28 94.0(2) . . ?
C15 S3 Fe3 103.7(3) . 4_665 ?
N2 N1 Fe1 125.5(5) . . ?
C1 N1 Fe1 127.5(5) . . ?
C1 N1 N2 107.0(6) . . ?
N1 N2 Fe2 127.0(5) . . ?
C2 N2 Fe2 126.5(5) . . ?
C2 N2 N1 106.4(6) . . ?
C1 N3 N4 125.2(6) . . ?
C1 N3 C2 105.9(6) . . ?
C2 N3 N4 128.3(6) . . ?
N3 N4 H4A 113.5 . . ?
N3 N4 H4B 112.8 . . ?
H4A N4 H4B 110.3 . . ?
N6 N5 Fe1 124.3(4) . . ?
C3 N5 Fe1 129.3(5) . . ?
C3 N5 N6 106.4(5) . . ?
N5 N6 Fe2 127.5(4) . . ?
C4 N6 Fe2 124.8(5) . . ?
C4 N6 N5 107.4(5) . . ?
C3 N7 N8 130.0(6) . . ?
C3 N7 C4 106.5(6) . . ?
C4 N7 N8 123.5(5) . . ?
N7 N8 H8A 109.4 . . ?
N7 N8 H8B 111.1 . . ?
H8A N8 H8B 108.7 . . ?
N10 N9 Fe1 125.2(4) . . ?
C5 N9 Fe1 127.7(5) . . ?
C5 N9 N10 107.1(6) . . ?
N9 N10 Fe2 127.8(4) . . ?
C6 N10 Fe2 125.2(5) . . ?
C6 N10 N9 107.0(6) . . ?
C5 N11 N12 123.2(6) . . ?
C5 N11 C6 106.7(6) . . ?
C6 N11 N12 130.1(7) . . ?
N11 N12 H12A 107.7 . . ?
N11 N12 H12B 110.1 . . ?
H12A N12 H12B 109.2 . . ?
N14 N13 Fe1 125.8(4) . . ?
C7 N13 Fe1 127.5(5) . . ?
C7 N13 N14 106.6(6) . . ?
N13 N14 Fe3 127.2(4) . . ?
C8 N14 Fe3 126.1(5) . . ?
C8 N14 N13 106.7(5) . . ?
C7 N15 N16 127.7(6) . . ?
C7 N15 C8 106.6(6) . . ?
C8 N15 N16 125.7(6) . . ?
N15 N16 H16A 111.8 . . ?
N15 N16 H16B 112.7 . . ?
H16A N16 H16B 110.5 . . ?
N18 N17 Fe1 125.0(5) . . ?
C9 N17 Fe1 127.9(5) . . ?
C9 N17 N18 107.1(6) . . ?
N17 N18 Fe3 127.9(5) . . ?
C10 N18 Fe3 125.5(4) . . ?
C10 N18 N17 106.6(6) . . ?
C9 N19 N20 126.1(6) . . ?
C10 N19 N20 128.5(6) . . ?
C10 N19 C9 105.4(6) . . ?
N19 N20 H20A 105.1 . . ?
N19 N20 H20B 106.2 . . ?
H20A N20 H20B 105.7 . . ?
N22 N21 Fe1 127.0(4) . . ?
C11 N21 Fe1 125.9(4) . . ?
C11 N21 N22 107.1(5) . . ?
N21 N22 Fe3 126.7(4) . . ?
C12 N22 Fe3 124.7(5) . . ?
C12 N22 N21 108.4(6) . . ?
C11 N23 N24 129.4(6) . . ?
C11 N23 C12 106.5(6) . . ?
C12 N23 N24 124.0(6) . . ?
N23 N24 H24A 109.1 . . ?
N23 N24 H24B 109.8 . . ?
H24A N24 H24B 107.1 . . ?
C13 N25 Fe2 159.8(7) . . ?
C14 N26 Fe2 165.8(7) . . ?
C15 N27 Fe2 170.4(6) . . ?
C16 N28 Fe3 170.6(6) . . ?
C17 N29 Fe3 157.9(6) . . ?
N1 C1 N3 110.5(6) . . ?
N1 C1 H1 124.7 . . ?
N3 C1 H1 124.7 . . ?
N2 C2 N3 110.2(6) . . ?
N2 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
N5 C3 N7 109.5(6) . . ?
N5 C3 H3 125.2 . . ?
N7 C3 H3 125.2 . . ?
N6 C4 N7 110.2(6) . . ?
N6 C4 H4 124.9 . . ?
N7 C4 H4 124.9 . . ?
N9 C5 N11 109.4(6) . . ?
N9 C5 H5 125.3 . . ?
N11 C5 H5 125.3 . . ?
N10 C6 N11 109.7(7) . . ?
N10 C6 H6 125.1 . . ?
N11 C6 H6 125.1 . . ?
N13 C7 N15 109.5(6) . . ?
N13 C7 H7 125.2 . . ?
N15 C7 H7 125.2 . . ?
N14 C8 N15 110.5(6) . . ?
N14 C8 H8 124.7 . . ?
N15 C8 H8 124.7 . . ?
N17 C9 N19 109.9(6) . . ?
N17 C9 H9 125.1 . . ?
N19 C9 H9 125.1 . . ?
N18 C10 N19 111.0(6) . . ?
N18 C10 H10 124.5 . . ?
N19 C10 H10 124.5 . . ?
N21 C11 N23 109.1(6) . . ?
N21 C11 H11 125.5 . . ?
N23 C11 H11 125.5 . . ?
N22 C12 N23 108.9(6) . . ?
N22 C12 H12 125.6 . . ?
N23 C12 H12 125.6 . . ?
N25 C13 S1 179.1(8) . . ?
N26 C14 S2 177.1(7) . . ?
N27 C15 S3 178.8(7) . . ?
N28 C16 S4 178.3(7) . . ?
N29 C17 S5 177.4(7) . . ?
N30 C18 S6 167.7(12) . . ?

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 N2 Fe2 1.3(7) . . . . ?
Fe1 N1 N2 C2 178.2(5) . . . . ?
Fe1 N1 C1 N3 -178.2(4) . . . . ?
Fe1 N5 N6 Fe2 -3.2(8) . . . . ?
Fe1 N5 N6 C4 -177.7(5) . . . . ?
Fe1 N5 C3 N7 177.4(5) . . . . ?
Fe1 N9 N10 Fe2 -3.3(8) . . . . ?
Fe1 N9 N10 C6 176.9(5) . . . . ?
Fe1 N9 C5 N11 -178.0(5) . . . . ?
Fe1 N13 N14 Fe3 3.5(8) . . . . ?
Fe1 N13 N14 C8 -179.0(5) . . . . ?
Fe1 N13 C7 N15 179.6(5) . . . . ?
Fe1 N17 N18 Fe3 -0.5(7) . . . . ?
Fe1 N17 N18 C10 177.5(4) . . . . ?
Fe1 N17 C9 N19 -178.1(4) . . . . ?
Fe1 N21 N22 Fe3 3.9(8) . . . . ?
Fe1 N21 N22 C12 178.7(5) . . . . ?
Fe1 N21 C11 N23 -178.5(5) . . . . ?
Fe2 N2 C2 N3 176.4(4) . . . . ?
Fe2 N6 C4 N7 -174.7(5) . . . . ?
Fe2 N10 C6 N11 -177.9(5) . . . . ?
Fe3 N14 C8 N15 175.7(5) . . . . ?
Fe3 N18 C10 N19 179.7(4) . . . . ?
Fe3 N22 C12 N23 174.9(5) . . . . ?
N1 N2 C2 N3 -0.6(7) . . . . ?
N2 N1 C1 N3 -0.9(7) . . . . ?
N4 N3 C1 N1 171.6(6) . . . . ?
N4 N3 C2 N2 -170.6(6) . . . . ?
N5 N6 C4 N7 0.1(9) . . . . ?
N6 N5 C3 N7 -0.3(8) . . . . ?
N8 N7 C3 N5 -179.7(7) . . . . ?
N8 N7 C4 N6 179.8(7) . . . . ?
N9 N10 C6 N11 1.9(9) . . . . ?
N10 N9 C5 N11 0.0(8) . . . . ?
N12 N11 C5 N9 -179.4(7) . . . . ?
N12 N11 C6 N10 178.7(8) . . . . ?
N13 N14 C8 N15 -1.8(8) . . . . ?
N14 N13 C7 N15 -1.5(8) . . . . ?
N16 N15 C7 N13 179.7(6) . . . . ?
N16 N15 C8 N14 -178.4(6) . . . . ?
N17 N18 C10 N19 1.7(7) . . . . ?
N18 N17 C9 N19 0.9(7) . . . . ?
N20 N19 C9 N17 -179.1(6) . . . . ?
N20 N19 C10 N18 178.1(6) . . . . ?
N21 N22 C12 N23 0.0(9) . . . . ?
N22 N21 C11 N23 0.5(8) . . . . ?
N24 N23 C11 N21 176.1(7) . . . . ?
N24 N23 C12 N22 -176.5(7) . . . . ?
C1 N1 N2 Fe2 -176.0(4) . . . . ?
C1 N1 N2 C2 0.9(7) . . . . ?
C1 N3 C2 N2 0.0(8) . . . . ?
C2 N3 C1 N1 0.6(7) . . . . ?
C3 N5 N6 Fe2 174.7(5) . . . . ?
C3 N5 N6 C4 0.2(8) . . . . ?
C3 N7 C4 N6 -0.2(9) . . . . ?
C4 N7 C3 N5 0.3(9) . . . . ?
C5 N9 N10 Fe2 178.6(5) . . . . ?
C5 N9 N10 C6 -1.1(8) . . . . ?
C5 N11 C6 N10 -1.9(10) . . . . ?
C6 N11 C5 N9 1.1(9) . . . . ?
C7 N13 N14 Fe3 -175.5(5) . . . . ?
C7 N13 N14 C8 2.1(7) . . . . ?
C7 N15 C8 N14 0.9(8) . . . . ?
C8 N15 C7 N13 0.5(8) . . . . ?
C9 N17 N18 Fe3 -179.6(4) . . . . ?
C9 N17 N18 C10 -1.6(7) . . . . ?
C9 N19 C10 N18 -1.2(8) . . . . ?
C10 N19 C9 N17 0.1(7) . . . . ?
C11 N21 N22 Fe3 -175.1(5) . . . . ?
C11 N21 N22 C12 -0.3(8) . . . . ?
C11 N23 C12 N22 0.3(9) . . . . ?
C12 N23 C11 N21 -0.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1503110'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_audit_creation_date             2017-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Fe3(NH2-trz)6(SCN)6]n (SCN)n'
_chemical_formula_moiety         'C17 H24 Fe3 N29 S5, C N S'
_chemical_formula_sum            'C18 H24 Fe3 N30 S6'
_chemical_formula_weight         1020.58
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3202(5)
_cell_length_b                   21.2403(12)
_cell_length_c                   16.7606(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.984(2)
_cell_angle_gamma                90
_cell_volume                     3927.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1080 before and 0.0591 after correction. The Ratio of minimum to maximum transmission is 0.8078. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1762
_diffrn_reflns_av_unetI/netI     0.1242
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25564
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.360
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      99.59
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4797
_reflns_number_total             7188
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.059
_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)+(0.0930P)²+12.1790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2080
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Riding coordinates:
 N4(H4A,H4B), N16(H16A,H16B), N20(H20A,H20B), N24(H24A)
2.b Rotating group:
 N8(H8A,H8B), N12(H12A,H12B), N24(H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.30014(8) 0.15041(4) 0.82297(5) 0.0150(2) Uani 1 1 d . . . . .
Fe2 Fe 0.42856(8) 0.17678(5) 0.64218(5) 0.0188(3) Uani 1 1 d . . . . .
Fe3 Fe 0.18387(8) 0.11480(5) 1.01961(5) 0.0174(3) Uani 1 1 d . . . . .
S1 S 0.3239(2) 0.04104(12) 0.41466(13) 0.0501(7) Uani 1 1 d . . . . .
S2 S 0.82521(16) 0.12138(10) 0.61665(11) 0.0321(5) Uani 1 1 d . . . . .
S3 S 0.46144(16) 0.37981(9) 0.52677(11) 0.0299(4) Uani 1 1 d . . . . .
S4 S 0.37708(16) 0.20942(10) 1.28415(10) 0.0288(4) Uani 1 1 d . . . . .
S5 S 0.27999(16) -0.07018(10) 1.18877(10) 0.0296(5) Uani 1 1 d . . . . .
S6 S 0.1269(3) -0.08487(18) 0.6513(3) 0.0928(12) Uani 1 1 d . . . . .
N1 N 0.3726(4) 0.0854(3) 0.7651(3) 0.0171(12) Uani 1 1 d . . . . .
N2 N 0.4222(5) 0.0956(3) 0.6969(3) 0.0186(12) Uani 1 1 d . . . . .
N3 N 0.4467(5) -0.0034(3) 0.7326(3) 0.0208(13) Uani 1 1 d . . . . .
N4 N 0.4922(6) -0.0652(3) 0.7418(3) 0.0268(14) Uani 1 1 d . . . . .
H4A H 0.5163 -0.0797 0.6976 0.032 Uiso 1 1 d R . . . .
H4B H 0.4402 -0.0923 0.7570 0.032 Uiso 1 1 d R . . . .
N5 N 0.2082(4) 0.1843(3) 0.7163(3) 0.0166(12) Uani 1 1 d . . . . .
N6 N 0.2579(5) 0.1918(3) 0.6480(3) 0.0175(12) Uani 1 1 d . . . . .
N7 N 0.0713(5) 0.2235(3) 0.6168(3) 0.0213(13) Uani 1 1 d . . . . .
N8 N -0.0378(5) 0.2484(3) 0.5691(3) 0.0285(14) Uani 1 1 d . . . . .
H8A H -0.1009 0.2258 0.5756 0.034 Uiso 1 1 d GR . . . .
H8B H -0.0473 0.2877 0.5850 0.034 Uiso 1 1 d GR . . . .
N9 N 0.4318(5) 0.2095(3) 0.8176(3) 0.0187(12) Uani 1 1 d . . . . .
N10 N 0.4780(5) 0.2203(3) 0.7487(3) 0.0177(12) Uani 1 1 d . . . . .
N11 N 0.5708(5) 0.2814(3) 0.8461(3) 0.0268(14) Uani 1 1 d . . . . .
N12 N 0.6492(6) 0.3255(4) 0.8928(4) 0.0383(17) Uani 1 1 d . . . . .
H12A H 0.7152 0.3288 0.8735 0.046 Uiso 1 1 d GR . . . .
H12B H 0.6126 0.3623 0.8894 0.046 Uiso 1 1 d GR . . . .
N13 N 0.1668(5) 0.0910(3) 0.8264(3) 0.0185(12) Uani 1 1 d . . . . .
N14 N 0.1264(4) 0.0747(3) 0.8966(3) 0.0171(12) Uani 1 1 d . . . . .
N15 N 0.0210(5) 0.0225(3) 0.7917(3) 0.0217(13) Uani 1 1 d . . . . .
N16 N -0.0678(5) -0.0186(3) 0.7457(3) 0.0303(15) Uani 1 1 d . . . . .
H16A H -0.0460 -0.0328 0.7004 0.036 Uiso 1 1 d R . . . .
H16B H -0.1420 -0.0011 0.7323 0.036 Uiso 1 1 d R . . . .
N17 N 0.2237(4) 0.2151(3) 0.8826(3) 0.0160(12) Uani 1 1 d . . . . .
N18 N 0.1825(5) 0.2037(3) 0.9530(3) 0.0175(12) Uani 1 1 d . . . . .
N19 N 0.1560(5) 0.3031(3) 0.9221(3) 0.0199(12) Uani 1 1 d . . . . .
N20 N 0.1216(5) 0.3673(3) 0.9226(3) 0.0241(13) Uani 1 1 d . . . . .
H20A H 0.1639 0.3870 0.8905 0.029 Uiso 1 1 d R . . . .
H20B H 0.1521 0.3810 0.9739 0.029 Uiso 1 1 d R . . . .
N21 N 0.4035(5) 0.1179(3) 0.9282(3) 0.0188(12) Uani 1 1 d . . . . .
N22 N 0.3680(5) 0.1071(3) 1.0002(3) 0.0188(12) Uani 1 1 d . . . . .
N23 N 0.5585(5) 0.0821(3) 1.0185(3) 0.0228(13) Uani 1 1 d . . . . .
N24 N 0.6731(5) 0.0566(3) 1.0577(3) 0.0314(15) Uani 1 1 d . . . . .
H24A H 0.7165 0.0869 1.0887 0.038 Uiso 1 1 d R . . . .
H24B H 0.7140 0.0464 1.0208 0.038 Uiso 1 1 d GR . . . .
N25 N 0.3824(5) 0.1323(3) 0.5376(3) 0.0242(13) Uani 1 1 d . . . . .
N26 N 0.6002(5) 0.1611(3) 0.6410(3) 0.0249(14) Uani 1 1 d . . . . .
N27 N 0.4332(5) 0.2595(3) 0.5886(3) 0.0215(13) Uani 1 1 d . . . . .
N28 N 0.2541(5) 0.1617(3) 1.1316(3) 0.0239(13) Uani 1 1 d . . . . .
N29 N 0.2096(5) 0.0247(3) 1.0722(3) 0.0248(13) Uani 1 1 d . . . . .
N30 N 0.2356(10) -0.1419(5) 0.7977(6) 0.072(3) Uani 1 1 d . . . . .
C1 C 0.3909(6) 0.0256(3) 0.7848(4) 0.0200(15) Uani 1 1 d . . . . .
H1 H 0.3678 0.0059 0.8298 0.024 Uiso 1 1 calc R . . . .
C2 C 0.4643(6) 0.0410(3) 0.6785(4) 0.0208(15) Uani 1 1 d . . . . .
H2 H 0.5016 0.0339 0.6339 0.025 Uiso 1 1 calc R . . . .
C3 C 0.0949(6) 0.2041(3) 0.6957(4) 0.0195(14) Uani 1 1 d . . . . .
H3 H 0.0393 0.2046 0.7305 0.023 Uiso 1 1 calc R . . . .
C4 C 0.1727(6) 0.2152(3) 0.5897(4) 0.0229(16) Uani 1 1 d . . . . .
H4 H 0.1814 0.2248 0.5360 0.028 Uiso 1 1 calc R . . . .
C5 C 0.4901(6) 0.2466(3) 0.8757(4) 0.0226(15) Uani 1 1 d . . . . .
H5 H 0.4778 0.2487 0.9299 0.027 Uiso 1 1 calc R . . . .
C6 C 0.5599(6) 0.2640(4) 0.7670(4) 0.0266(17) Uani 1 1 d . . . . .
H6 H 0.6050 0.2811 0.7306 0.032 Uiso 1 1 calc R . . . .
C7 C 0.1005(6) 0.0589(3) 0.7643(4) 0.0223(15) Uani 1 1 d . . . . .
H7 H 0.1081 0.0613 0.7091 0.027 Uiso 1 1 calc R . . . .
C8 C 0.0403(6) 0.0334(3) 0.8726(4) 0.0202(15) Uani 1 1 d . . . . .
H8 H -0.0032 0.0135 0.9079 0.024 Uiso 1 1 calc R . . . .
C9 C 0.2055(6) 0.2751(3) 0.8645(4) 0.0206(15) Uani 1 1 d . . . . .
H9 H 0.2241 0.2956 0.8185 0.025 Uiso 1 1 calc R . . . .
C10 C 0.1424(6) 0.2575(3) 0.9754(4) 0.0200(15) Uani 1 1 d . . . . .
H10 H 0.1090 0.2634 1.0220 0.024 Uiso 1 1 calc R . . . .
C11 C 0.5193(6) 0.1037(3) 0.9407(4) 0.0238(16) Uani 1 1 d . . . . .
H11 H 0.5679 0.1078 0.9015 0.029 Uiso 1 1 calc R . . . .
C12 C 0.4627(6) 0.0855(3) 1.0533(4) 0.0224(15) Uani 1 1 d . . . . .
H12 H 0.4635 0.0741 1.1082 0.027 Uiso 1 1 calc R . . . .
C13 C 0.3595(6) 0.0941(4) 0.4874(4) 0.0257(16) Uani 1 1 d . . . . .
C14 C 0.6942(6) 0.1447(3) 0.6331(4) 0.0246(16) Uani 1 1 d . . . . .
C15 C 0.4451(6) 0.3088(4) 0.5640(4) 0.0254(17) Uani 1 1 d . . . . .
C16 C 0.3052(6) 0.1810(3) 1.1946(4) 0.0186(14) Uani 1 1 d . . . . .
C17 C 0.2419(6) -0.0146(4) 1.1217(4) 0.0214(15) Uani 1 1 d . . . . .
C18 C 0.1801(8) -0.1153(5) 0.7427(6) 0.046(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.970(5) . ?
Fe1 N5 1.991(5) . ?
Fe1 N9 1.965(6) . ?
Fe1 N13 1.979(6) . ?
Fe1 N17 2.006(5) . ?
Fe1 N21 2.008(5) . ?
Fe2 N2 1.963(6) . ?
Fe2 N6 1.982(5) . ?
Fe2 N10 1.976(5) . ?
Fe2 N25 1.955(6) . ?
Fe2 N26 1.976(6) . ?
Fe2 N27 1.979(6) . ?
Fe3 S3 2.550(2) 4_566 ?
Fe3 N14 2.190(5) . ?
Fe3 N18 2.193(6) . ?
Fe3 N22 2.187(5) . ?
Fe3 N28 2.116(6) . ?
Fe3 N29 2.100(6) . ?
S1 C13 1.643(8) . ?
S2 C14 1.645(8) . ?
S3 Fe3 2.550(2) 4_665 ?
S3 C15 1.658(9) . ?
S4 C16 1.653(6) . ?
S5 C17 1.621(7) . ?
S6 C18 1.647(12) . ?
N1 N2 1.398(7) . ?
N1 C1 1.316(9) . ?
N2 C2 1.316(9) . ?
N3 N4 1.405(8) . ?
N3 C1 1.339(8) . ?
N3 C2 1.355(8) . ?
N4 H4A 0.9001 . ?
N4 H4B 0.9000 . ?
N5 N6 1.393(7) . ?
N5 C3 1.320(8) . ?
N6 C4 1.307(8) . ?
N7 N8 1.415(7) . ?
N7 C3 1.353(8) . ?
N7 C4 1.338(8) . ?
N8 H8A 0.8889 . ?
N8 H8B 0.8878 . ?
N9 N10 1.390(7) . ?
N9 C5 1.310(8) . ?
N10 C6 1.301(9) . ?
N11 N12 1.402(8) . ?
N11 C5 1.353(9) . ?
N11 C6 1.355(8) . ?
N12 H12A 0.8810 . ?
N12 H12B 0.8809 . ?
N13 N14 1.398(7) . ?
N13 C7 1.326(8) . ?
N14 C8 1.306(8) . ?
N15 N16 1.422(7) . ?
N15 C7 1.343(9) . ?
N15 C8 1.343(8) . ?
N16 H16A 0.9000 . ?
N16 H16B 0.9001 . ?
N17 N18 1.384(7) . ?
N17 C9 1.315(9) . ?
N18 C10 1.314(9) . ?
N19 N20 1.419(8) . ?
N19 C9 1.357(8) . ?
N19 C10 1.349(8) . ?
N20 H20A 0.8998 . ?
N20 H20B 0.8999 . ?
N21 N22 1.373(7) . ?
N21 C11 1.316(8) . ?
N22 C12 1.313(8) . ?
N23 N24 1.423(7) . ?
N23 C11 1.359(8) . ?
N23 C12 1.344(9) . ?
N24 H24A 0.9001 . ?
N24 H24B 0.8802 . ?
N25 C13 1.156(9) . ?
N26 C14 1.155(9) . ?
N27 C15 1.146(9) . ?
N28 C16 1.158(8) . ?
N29 C17 1.175(9) . ?
N30 C18 1.141(13) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?

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 N5 90.1(2) . . ?
N1 Fe1 N13 88.4(2) . . ?
N1 Fe1 N17 178.6(2) . . ?
N1 Fe1 N21 88.1(2) . . ?
N5 Fe1 N17 90.2(2) . . ?
N5 Fe1 N21 176.0(2) . . ?
N9 Fe1 N1 91.2(2) . . ?
N9 Fe1 N5 88.7(2) . . ?
N9 Fe1 N13 179.1(2) . . ?
N9 Fe1 N17 90.1(2) . . ?
N9 Fe1 N21 87.8(2) . . ?
N13 Fe1 N5 90.5(2) . . ?
N13 Fe1 N17 90.3(2) . . ?
N13 Fe1 N21 93.0(2) . . ?
N17 Fe1 N21 91.7(2) . . ?
N2 Fe2 N6 88.8(2) . . ?
N2 Fe2 N10 91.2(2) . . ?
N2 Fe2 N26 89.8(2) . . ?
N2 Fe2 N27 178.8(2) . . ?
N10 Fe2 N6 87.8(2) . . ?
N10 Fe2 N27 87.9(2) . . ?
N25 Fe2 N2 88.0(2) . . ?
N25 Fe2 N6 93.1(2) . . ?
N25 Fe2 N10 178.7(2) . . ?
N25 Fe2 N26 88.6(2) . . ?
N25 Fe2 N27 93.0(2) . . ?
N26 Fe2 N6 177.7(2) . . ?
N26 Fe2 N10 90.5(2) . . ?
N26 Fe2 N27 91.1(2) . . ?
N27 Fe2 N6 90.3(2) . . ?
N14 Fe3 S3 88.50(14) . 4_566 ?
N14 Fe3 N18 83.6(2) . . ?
N18 Fe3 S3 95.23(15) . 4_566 ?
N22 Fe3 S3 174.01(15) . 4_566 ?
N22 Fe3 N14 85.54(19) . . ?
N22 Fe3 N18 83.5(2) . . ?
N28 Fe3 S3 96.63(16) . 4_566 ?
N28 Fe3 N14 172.4(2) . . ?
N28 Fe3 N18 90.3(2) . . ?
N28 Fe3 N22 89.2(2) . . ?
N29 Fe3 S3 93.82(16) . 4_566 ?
N29 Fe3 N14 91.4(2) . . ?
N29 Fe3 N18 169.5(2) . . ?
N29 Fe3 N22 87.0(2) . . ?
N29 Fe3 N28 93.9(2) . . ?
C15 S3 Fe3 104.7(3) . 4_665 ?
N2 N1 Fe1 125.6(4) . . ?
C1 N1 Fe1 127.7(4) . . ?
C1 N1 N2 106.6(5) . . ?
N1 N2 Fe2 125.6(4) . . ?
C2 N2 Fe2 127.6(4) . . ?
C2 N2 N1 106.8(5) . . ?
C1 N3 N4 125.0(5) . . ?
C1 N3 C2 106.2(6) . . ?
C2 N3 N4 128.2(6) . . ?
N3 N4 H4A 113.7 . . ?
N3 N4 H4B 112.4 . . ?
H4A N4 H4B 110.6 . . ?
N6 N5 Fe1 123.6(4) . . ?
C3 N5 Fe1 129.1(4) . . ?
C3 N5 N6 107.3(5) . . ?
N5 N6 Fe2 126.9(4) . . ?
C4 N6 Fe2 126.0(4) . . ?
C4 N6 N5 107.0(5) . . ?
C3 N7 N8 128.5(5) . . ?
C4 N7 N8 124.3(5) . . ?
C4 N7 C3 107.2(5) . . ?
N7 N8 H8A 110.6 . . ?
N7 N8 H8B 109.4 . . ?
H8A N8 H8B 108.5 . . ?
N10 N9 Fe1 125.0(4) . . ?
C5 N9 Fe1 127.7(4) . . ?
C5 N9 N10 107.3(5) . . ?
N9 N10 Fe2 126.2(4) . . ?
C6 N10 Fe2 126.1(4) . . ?
C6 N10 N9 107.7(5) . . ?
C5 N11 N12 123.7(5) . . ?
C5 N11 C6 106.8(6) . . ?
C6 N11 N12 129.4(6) . . ?
N11 N12 H12A 109.4 . . ?
N11 N12 H12B 109.1 . . ?
H12A N12 H12B 109.4 . . ?
N14 N13 Fe1 125.3(4) . . ?
C7 N13 Fe1 127.3(4) . . ?
C7 N13 N14 107.4(5) . . ?
N13 N14 Fe3 127.7(4) . . ?
C8 N14 Fe3 126.5(4) . . ?
C8 N14 N13 105.6(5) . . ?
C7 N15 N16 127.9(5) . . ?
C7 N15 C8 106.1(5) . . ?
C8 N15 N16 126.0(6) . . ?
N15 N16 H16A 111.7 . . ?
N15 N16 H16B 112.9 . . ?
H16A N16 H16B 110.2 . . ?
N18 N17 Fe1 124.8(4) . . ?
C9 N17 Fe1 127.7(4) . . ?
C9 N17 N18 107.5(5) . . ?
N17 N18 Fe3 128.3(4) . . ?
C10 N18 Fe3 124.5(4) . . ?
C10 N18 N17 107.2(5) . . ?
C9 N19 N20 125.7(5) . . ?
C10 N19 N20 127.8(6) . . ?
C10 N19 C9 106.4(6) . . ?
N19 N20 H20A 105.0 . . ?
N19 N20 H20B 105.8 . . ?
H20A N20 H20B 106.1 . . ?
N22 N21 Fe1 127.0(4) . . ?
C11 N21 Fe1 125.6(4) . . ?
C11 N21 N22 107.5(5) . . ?
N21 N22 Fe3 126.5(4) . . ?
C12 N22 Fe3 125.8(4) . . ?
C12 N22 N21 107.4(5) . . ?
C11 N23 N24 129.7(6) . . ?
C12 N23 N24 124.1(5) . . ?
C12 N23 C11 106.2(5) . . ?
N23 N24 H24A 108.5 . . ?
N23 N24 H24B 109.8 . . ?
H24A N24 H24B 106.0 . . ?
C13 N25 Fe2 164.3(6) . . ?
C14 N26 Fe2 170.2(6) . . ?
C15 N27 Fe2 173.3(5) . . ?
C16 N28 Fe3 170.3(5) . . ?
C17 N29 Fe3 159.2(5) . . ?
N1 C1 N3 110.5(6) . . ?
N1 C1 H1 124.7 . . ?
N3 C1 H1 124.7 . . ?
N2 C2 N3 109.9(6) . . ?
N2 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
N5 C3 N7 108.6(6) . . ?
N5 C3 H3 125.7 . . ?
N7 C3 H3 125.7 . . ?
N6 C4 N7 109.9(5) . . ?
N6 C4 H4 125.0 . . ?
N7 C4 H4 125.0 . . ?
N9 C5 N11 109.0(6) . . ?
N9 C5 H5 125.5 . . ?
N11 C5 H5 125.5 . . ?
N10 C6 N11 109.2(6) . . ?
N10 C6 H6 125.4 . . ?
N11 C6 H6 125.4 . . ?
N13 C7 N15 109.4(5) . . ?
N13 C7 H7 125.3 . . ?
N15 C7 H7 125.3 . . ?
N14 C8 N15 111.6(6) . . ?
N14 C8 H8 124.2 . . ?
N15 C8 H8 124.2 . . ?
N17 C9 N19 109.2(6) . . ?
N17 C9 H9 125.4 . . ?
N19 C9 H9 125.4 . . ?
N18 C10 N19 109.6(6) . . ?
N18 C10 H10 125.2 . . ?
N19 C10 H10 125.2 . . ?
N21 C11 N23 109.1(6) . . ?
N21 C11 H11 125.4 . . ?
N23 C11 H11 125.4 . . ?
N22 C12 N23 109.8(6) . . ?
N22 C12 H12 125.1 . . ?
N23 C12 H12 125.1 . . ?
N25 C13 S1 178.4(7) . . ?
N26 C14 S2 177.0(6) . . ?
N27 C15 S3 179.1(6) . . ?
N28 C16 S4 179.2(7) . . ?
N29 C17 S5 177.2(6) . . ?
N30 C18 S6 164.9(10) . . ?

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 N2 Fe2 -1.1(7) . . . . ?
Fe1 N1 N2 C2 177.9(4) . . . . ?
Fe1 N1 C1 N3 -177.5(4) . . . . ?
Fe1 N5 N6 Fe2 -4.3(8) . . . . ?
Fe1 N5 N6 C4 -179.7(5) . . . . ?
Fe1 N5 C3 N7 179.6(4) . . . . ?
Fe1 N9 N10 Fe2 -2.9(7) . . . . ?
Fe1 N9 N10 C6 177.3(5) . . . . ?
Fe1 N9 C5 N11 -177.7(5) . . . . ?
Fe1 N13 N14 Fe3 6.0(7) . . . . ?
Fe1 N13 N14 C8 -178.3(4) . . . . ?
Fe1 N13 C7 N15 178.6(4) . . . . ?
Fe1 N17 N18 Fe3 -1.0(7) . . . . ?
Fe1 N17 N18 C10 177.9(4) . . . . ?
Fe1 N17 C9 N19 -177.4(4) . . . . ?
Fe1 N21 N22 Fe3 5.2(8) . . . . ?
Fe1 N21 N22 C12 179.5(5) . . . . ?
Fe1 N21 C11 N23 -178.9(4) . . . . ?
Fe2 N2 C2 N3 177.6(4) . . . . ?
Fe2 N6 C4 N7 -175.0(5) . . . . ?
Fe2 N10 C6 N11 -178.6(5) . . . . ?
Fe3 N14 C8 N15 174.8(4) . . . . ?
Fe3 N18 C10 N19 179.1(4) . . . . ?
Fe3 N22 C12 N23 174.4(5) . . . . ?
N1 N2 C2 N3 -1.3(7) . . . . ?
N2 N1 C1 N3 -1.3(7) . . . . ?
N4 N3 C1 N1 172.1(6) . . . . ?
N4 N3 C2 N2 -170.6(6) . . . . ?
N5 N6 C4 N7 0.4(8) . . . . ?
N6 N5 C3 N7 0.3(7) . . . . ?
N8 N7 C3 N5 -179.8(6) . . . . ?
N8 N7 C4 N6 179.5(6) . . . . ?
N9 N10 C6 N11 1.3(8) . . . . ?
N10 N9 C5 N11 0.9(7) . . . . ?
N12 N11 C5 N9 -179.2(6) . . . . ?
N12 N11 C6 N10 178.2(7) . . . . ?
N13 N14 C8 N15 -1.0(7) . . . . ?
N14 N13 C7 N15 -0.7(7) . . . . ?
N16 N15 C7 N13 179.1(6) . . . . ?
N16 N15 C8 N14 -178.4(6) . . . . ?
N17 N18 C10 N19 0.1(7) . . . . ?
N18 N17 C9 N19 1.2(7) . . . . ?
N20 N19 C9 N17 -178.8(5) . . . . ?
N20 N19 C10 N18 178.3(5) . . . . ?
N21 N22 C12 N23 0.1(8) . . . . ?
N22 N21 C11 N23 1.7(8) . . . . ?
N24 N23 C11 N21 174.5(7) . . . . ?
N24 N23 C12 N22 -175.5(6) . . . . ?
C1 N1 N2 Fe2 -177.4(4) . . . . ?
C1 N1 N2 C2 1.6(6) . . . . ?
C1 N3 C2 N2 0.5(7) . . . . ?
C2 N3 C1 N1 0.5(7) . . . . ?
C3 N5 N6 Fe2 174.9(4) . . . . ?
C3 N5 N6 C4 -0.5(7) . . . . ?
C3 N7 C4 N6 -0.2(8) . . . . ?
C4 N7 C3 N5 -0.1(8) . . . . ?
C5 N9 N10 Fe2 178.5(5) . . . . ?
C5 N9 N10 C6 -1.4(7) . . . . ?
C5 N11 C6 N10 -0.7(8) . . . . ?
C6 N11 C5 N9 -0.2(8) . . . . ?
C7 N13 N14 Fe3 -174.7(4) . . . . ?
C7 N13 N14 C8 1.0(7) . . . . ?
C7 N15 C8 N14 0.5(8) . . . . ?
C8 N15 C7 N13 0.2(8) . . . . ?
C9 N17 N18 Fe3 -179.7(4) . . . . ?
C9 N17 N18 C10 -0.8(6) . . . . ?
C9 N19 C10 N18 0.6(7) . . . . ?
C10 N19 C9 N17 -1.1(7) . . . . ?
C11 N21 N22 Fe3 -175.4(5) . . . . ?
C11 N21 N22 C12 -1.1(8) . . . . ?
C11 N23 C12 N22 0.9(8) . . . . ?
C12 N23 C11 N21 -1.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1054576'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Fe3(NH2-trz)6(SCN)5(H2O)] (SCN).4H2O'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H34 Fe3 N30 O5 S6'
_chemical_formula_weight         1110.66

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5947(4)
_cell_length_b                   23.0335(7)
_cell_length_c                   16.4924(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.262(2)
_cell_angle_gamma                90
_cell_volume                     4287.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.87

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.366
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5987
_exptl_absorpt_correction_T_max  0.6989
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51186
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_theta_max         27.646
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9846
_reflns_number_gt                7101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²+4.3127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9846
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1507
_refine_ls_wR_factor_gt          0.1354
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.69559(4) 0.14164(2) 0.67824(3) 0.01577(13) Uani 1 1 d . . . . .
Fe2 Fe 0.57470(5) 0.16693(2) 0.87562(3) 0.01837(13) Uani 1 1 d . . . . .
Fe3 Fe 0.79659(5) 0.10396(2) 0.47867(3) 0.02340(14) Uani 1 1 d . . . . .
N1 N 0.6286(3) 0.07956(13) 0.74007(18) 0.0202(6) Uani 1 1 d . . . . .
N2 N 0.5847(3) 0.08609(14) 0.81085(18) 0.0221(7) Uani 1 1 d . . . . .
N3 N 0.5698(3) -0.00421(13) 0.77439(19) 0.0233(7) Uani 1 1 d . . . . .
N4 N 0.5401(4) -0.06387(14) 0.7679(2) 0.0356(9) Uani 1 1 d . . . . .
H4B H 0.5024 -0.0758 0.8069 0.043 Uiso 1 1 d R U . . .
H4C H 0.6029 -0.0868 0.7678 0.043 Uiso 1 1 d R U . . .
N5 N 0.7961(3) 0.17419(13) 0.78510(18) 0.0197(6) Uani 1 1 d . . . . .
N6 N 0.7556(3) 0.18122(13) 0.85702(18) 0.0212(6) Uani 1 1 d . . . . .
N7 N 0.9345(3) 0.21468(14) 0.8793(2) 0.0254(7) Uani 1 1 d . . . . .
N8 N 1.0411(3) 0.24121(17) 0.9222(2) 0.0364(9) Uani 1 1 d . . . . .
H8A H 1.0968 0.2154 0.9244 0.044 Uiso 1 1 d R U . . .
H8B H 1.0548 0.2704 0.8951 0.044 Uiso 1 1 d R U . . .
N9 N 0.5674(3) 0.19875(13) 0.68566(18) 0.0191(6) Uani 1 1 d . . . . .
N10 N 0.5229(3) 0.20817(13) 0.75502(18) 0.0220(7) Uani 1 1 d . . . . .
N11 N 0.4377(3) 0.26817(14) 0.65864(19) 0.0246(7) Uani 1 1 d . . . . .
N12 N 0.3626(3) 0.31003(15) 0.6119(2) 0.0338(8) Uani 1 1 d . . . . .
H12B H 0.4025 0.3433 0.6098 0.041 Uiso 1 1 d R U . . .
H12C H 0.3014 0.3175 0.6355 0.041 Uiso 1 1 d R U . . .
N13 N 0.8272(3) 0.08530(13) 0.67397(19) 0.0204(6) Uani 1 1 d . . . . .
N14 N 0.8629(3) 0.06734(14) 0.60332(19) 0.0241(7) Uani 1 1 d . . . . .
N15 N 0.9699(3) 0.02327(14) 0.7117(2) 0.0254(7) Uani 1 1 d . . . . .
N16 N 1.0541(3) -0.01172(15) 0.7645(2) 0.0331(8) Uani 1 1 d . . . . .
H16A H 1.1166 0.0114 0.7850 0.040 Uiso 1 1 d R U . . .
H16B H 1.0785 -0.0378 0.7314 0.040 Uiso 1 1 d R U . . .
N17 N 0.7692(3) 0.20063(13) 0.61327(18) 0.0197(6) Uani 1 1 d . . . . .
N18 N 0.8130(3) 0.18769(14) 0.54417(19) 0.0234(7) Uani 1 1 d . . . . .
N19 N 0.8557(3) 0.27721(14) 0.57870(19) 0.0255(7) Uani 1 1 d . . . . .
N20 N 0.9042(4) 0.33368(14) 0.5846(2) 0.0377(9) Uani 1 1 d . . . . .
H20A H 0.9149 0.3478 0.5391 0.045 Uiso 1 1 d R U . . .
H20B H 0.9683 0.3380 0.6213 0.045 Uiso 1 1 d R U . . .
N21 N 0.5883(3) 0.11008(13) 0.57330(18) 0.0205(6) Uani 1 1 d . . . . .
N22 N 0.6193(3) 0.10145(14) 0.49826(19) 0.0238(7) Uani 1 1 d . . . . .
N23 N 0.4354(3) 0.07624(14) 0.48365(19) 0.0234(7) Uani 1 1 d . . . . .
N24 N 0.3235(3) 0.05319(15) 0.4444(2) 0.0279(7) Uani 1 1 d . . . . .
H24A H 0.2940 0.0372 0.4841 0.033 Uiso 1 1 d R U . . .
H24B H 0.2759 0.0824 0.4305 0.033 Uiso 1 1 d R U . . .
N25 N 0.6334(3) 0.12064(15) 0.9877(2) 0.0310(8) Uani 1 1 d . . . . .
N26 N 0.5934(3) 0.24572(14) 0.9418(2) 0.0271(7) Uani 1 1 d . . . . .
N27 N 0.3946(3) 0.15405(16) 0.8776(2) 0.0309(8) Uani 1 1 d . . . . .
N28 N 0.7350(4) 0.14818(18) 0.3654(2) 0.0406(9) Uani 1 1 d . . . . .
N29 N 0.7734(3) 0.02040(16) 0.4243(2) 0.0359(9) Uani 1 1 d . . . . .
N30 N 0.9684(6) 0.8779(2) 0.6850(3) 0.0765(18) Uani 1 1 d . . . . .
S1 S 0.68445(12) 0.05153(7) 1.12947(9) 0.0619(4) Uani 1 1 d . . . . .
S2 S 0.70955(12) 0.32734(5) 1.05655(8) 0.0475(3) Uani 1 1 d . . . . .
S3 S 0.16987(10) 0.11634(6) 0.89096(8) 0.0414(3) Uani 1 1 d . . . . .
S4 S 0.63910(12) 0.21859(6) 0.22837(8) 0.0486(3) Uani 1 1 d . . . . .
S5 S 0.71140(10) -0.05945(5) 0.29522(6) 0.0311(2) Uani 1 1 d . . . . .
S6 S 0.74017(14) 0.83756(6) 0.69516(9) 0.0538(4) Uani 1 1 d . . . . .
O1 O 0.9738(3) 0.10308(13) 0.46514(19) 0.0369(7) Uani 1 1 d . . . . .
H1A H 1.0335 0.1093 0.5049 0.055 Uiso 1 1 d R U . . .
H1B H 0.9936 0.1049 0.4196 0.055 Uiso 1 1 d R U . . .
O2 O 0.8582(4) 0.05947(17) 0.9297(2) 0.0570(10) Uani 1 1 d . . . . .
H2A H 0.8994 0.0647 0.9789 0.068 Uiso 1 1 d R U . . .
H2B H 0.8306 0.0921 0.9102 0.068 Uiso 1 1 d R U . . .
O3 O 0.0588(10) 0.1527(5) 0.6816(8) 0.249(6) Uani 1 1 d . . . . .
H3A H 0.0043 0.1288 0.6605 0.298 Uiso 1 1 d R U . . .
H3B H 0.1015 0.1582 0.6467 0.298 Uiso 1 1 d R U . . .
O4 O -0.0088(4) 0.0777(2) 0.0910(3) 0.0786(14) Uani 1 1 d . . . . .
H4E H -0.0229 0.0592 0.1323 0.094 Uiso 1 1 d R U . . .
H4F H 0.0619 0.0704 0.0879 0.094 Uiso 1 1 d R U . . .
O5 O 0.7703(5) 0.9478(2) 0.9168(4) 0.128(3) Uani 1 1 d . . . . .
H5C H 0.7663 0.9341 0.9639 0.154 Uiso 1 1 d R U . . .
H5D H 0.7787 0.9844 0.9201 0.154 Uiso 1 1 d R U . . .
C1 C 0.6173(3) 0.02436(16) 0.7198(2) 0.0217(8) Uani 1 1 d . . . . .
H1 H 0.6397 0.0074 0.6732 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5507(4) 0.03519(16) 0.8305(2) 0.0247(8) Uani 1 1 d . . . . .
H2 H 0.5176 0.0271 0.8770 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9046(3) 0.19418(17) 0.8004(2) 0.0229(8) Uani 1 1 d . . . . .
H3 H 0.9546 0.1943 0.7620 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8403(3) 0.20562(17) 0.9120(2) 0.0260(8) Uani 1 1 d . . . . .
H4 H 0.8361 0.2155 0.9672 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5134(3) 0.23513(16) 0.6282(2) 0.0234(8) Uani 1 1 d . . . . .
H5 H 0.5259 0.2377 0.5734 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4457(3) 0.25032(17) 0.7377(2) 0.0269(8) Uani 1 1 d . . . . .
H6 H 0.4021 0.2659 0.7749 0.032 Uiso 1 1 calc R U . . .
C7 C 0.8926(3) 0.05813(16) 0.7382(2) 0.0229(8) Uani 1 1 d . . . . .
H7 H 0.8864 0.0623 0.7943 0.027 Uiso 1 1 calc R U . . .
C8 C 0.9481(4) 0.03044(17) 0.6283(2) 0.0266(8) Uani 1 1 d . . . . .
H8 H 0.9896 0.0111 0.5927 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7951(3) 0.25523(16) 0.6320(2) 0.0226(8) Uani 1 1 d . . . . .
H9 H 0.7742 0.2760 0.6763 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8660(3) 0.23397(16) 0.5255(2) 0.0253(8) Uani 1 1 d . . . . .
H10 H 0.9056 0.2369 0.4812 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4756(3) 0.09518(16) 0.5621(2) 0.0221(8) Uani 1 1 d . . . . .
H11 H 0.4301 0.0975 0.6032 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5260(3) 0.08114(17) 0.4457(2) 0.0251(8) Uani 1 1 d . . . . .
H12 H 0.5227 0.0713 0.3893 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6538(3) 0.09226(17) 1.0462(3) 0.0263(8) Uani 1 1 d . . . . .
C14 C 0.6431(3) 0.27940(17) 0.9888(2) 0.0249(8) Uani 1 1 d . . . . .
C15 C 0.3011(4) 0.13852(18) 0.8817(2) 0.0277(9) Uani 1 1 d . . . . .
C16 C 0.6938(4) 0.1759(2) 0.3076(3) 0.0337(10) Uani 1 1 d . . . . .
C17 C 0.7474(3) -0.01234(16) 0.3698(2) 0.0241(8) Uani 1 1 d . . . . .
C18 C 0.8713(6) 0.8616(2) 0.6902(3) 0.0526(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N9 2.010(3) . ?
Fe1 N1 2.013(3) . ?
Fe1 N13 2.016(3) . ?
Fe1 N5 2.021(3) . ?
Fe1 N21 2.021(3) . ?
Fe1 N17 2.035(3) . ?
Fe2 N26 2.103(3) . ?
Fe2 N25 2.107(3) . ?
Fe2 N27 2.117(4) . ?
Fe2 N10 2.161(3) . ?
Fe2 N2 2.163(3) . ?
Fe2 N6 2.213(3) . ?
Fe3 N28 2.104(4) . ?
Fe3 N29 2.114(4) . ?
Fe3 O1 2.117(3) . ?
Fe3 N22 2.154(3) . ?
Fe3 N14 2.192(3) . ?
Fe3 N18 2.197(3) . ?
N1 C1 1.314(5) . ?
N1 N2 1.384(4) . ?
N2 C2 1.302(5) . ?
N3 C1 1.332(5) . ?
N3 C2 1.351(5) . ?
N3 N4 1.415(4) . ?
N4 H4B 0.8998 . ?
N4 H4C 0.9000 . ?
N5 C3 1.309(5) . ?
N5 N6 1.382(4) . ?
N6 C4 1.302(5) . ?
N7 C4 1.340(5) . ?
N7 C3 1.354(5) . ?
N7 N8 1.414(4) . ?
N8 H8A 0.8716 . ?
N8 H8B 0.8423 . ?
N9 C5 1.311(5) . ?
N9 N10 1.375(4) . ?
N10 C6 1.307(5) . ?
N11 C5 1.343(5) . ?
N11 C6 1.350(5) . ?
N11 N12 1.405(4) . ?
N12 H12B 0.9000 . ?
N12 H12C 0.8999 . ?
N13 C7 1.311(5) . ?
N13 N14 1.386(4) . ?
N14 C8 1.297(5) . ?
N15 C7 1.348(5) . ?
N15 C8 1.352(5) . ?
N15 N16 1.403(4) . ?
N16 H16A 0.9000 . ?
N16 H16B 0.9001 . ?
N17 C9 1.313(5) . ?
N17 N18 1.383(4) . ?
N18 C10 1.302(5) . ?
N19 C9 1.344(5) . ?
N19 C10 1.351(5) . ?
N19 N20 1.411(4) . ?
N20 H20A 0.8520 . ?
N20 H20B 0.8505 . ?
N21 C11 1.323(5) . ?
N21 N22 1.380(4) . ?
N22 C12 1.308(5) . ?
N23 C11 1.344(5) . ?
N23 C12 1.344(5) . ?
N23 N24 1.414(4) . ?
N24 H24A 0.8852 . ?
N24 H24B 0.8674 . ?
N25 C13 1.145(5) . ?
N26 C14 1.153(5) . ?
N27 C15 1.158(5) . ?
N28 C16 1.156(6) . ?
N29 C17 1.159(5) . ?
N30 C18 1.209(8) . ?
S1 C13 1.633(4) . ?
S2 C14 1.633(4) . ?
S3 C15 1.645(4) . ?
S4 C16 1.642(5) . ?
S5 C17 1.622(4) . ?
S6 C18 1.637(7) . ?
O1 H1A 0.8493 . ?
O1 H1B 0.8360 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8499 . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8500 . ?
O4 H4E 0.8499 . ?
O4 H4F 0.8500 . ?
O5 H5C 0.8499 . ?
O5 H5D 0.8499 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?

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
N9 Fe1 N1 93.28(12) . . ?
N9 Fe1 N13 178.30(12) . . ?
N1 Fe1 N13 86.77(12) . . ?
N9 Fe1 N5 89.46(12) . . ?
N1 Fe1 N5 91.95(12) . . ?
N13 Fe1 N5 88.83(12) . . ?
N9 Fe1 N21 88.23(12) . . ?
N1 Fe1 N21 86.85(12) . . ?
N13 Fe1 N21 93.47(13) . . ?
N5 Fe1 N21 177.33(12) . . ?
N9 Fe1 N17 90.03(12) . . ?
N1 Fe1 N17 176.54(12) . . ?
N13 Fe1 N17 89.95(12) . . ?
N5 Fe1 N17 89.08(12) . . ?
N21 Fe1 N17 92.26(12) . . ?
N26 Fe2 N25 90.42(13) . . ?
N26 Fe2 N27 95.59(13) . . ?
N25 Fe2 N27 92.11(14) . . ?
N26 Fe2 N10 94.14(12) . . ?
N25 Fe2 N10 174.49(13) . . ?
N27 Fe2 N10 90.53(13) . . ?
N26 Fe2 N2 171.23(13) . . ?
N25 Fe2 N2 87.39(13) . . ?
N27 Fe2 N2 92.98(13) . . ?
N10 Fe2 N2 87.64(12) . . ?
N26 Fe2 N6 87.45(12) . . ?
N25 Fe2 N6 94.07(13) . . ?
N27 Fe2 N6 173.09(12) . . ?
N10 Fe2 N6 83.05(12) . . ?
N2 Fe2 N6 84.24(12) . . ?
N28 Fe3 N29 94.61(15) . . ?
N28 Fe3 O1 92.93(14) . . ?
N29 Fe3 O1 88.78(13) . . ?
N28 Fe3 N22 90.28(14) . . ?
N29 Fe3 N22 90.35(13) . . ?
O1 Fe3 N22 176.73(12) . . ?
N28 Fe3 N14 173.65(14) . . ?
N29 Fe3 N14 91.74(13) . . ?
O1 Fe3 N14 87.42(12) . . ?
N22 Fe3 N14 89.46(12) . . ?
N28 Fe3 N18 89.15(14) . . ?
N29 Fe3 N18 174.70(13) . . ?
O1 Fe3 N18 94.78(12) . . ?
N22 Fe3 N18 85.88(12) . . ?
N14 Fe3 N18 84.51(12) . . ?
C1 N1 N2 106.6(3) . . ?
C1 N1 Fe1 125.9(3) . . ?
N2 N1 Fe1 127.5(2) . . ?
C2 N2 N1 107.7(3) . . ?
C2 N2 Fe2 126.8(3) . . ?
N1 N2 Fe2 125.6(2) . . ?
C1 N3 C2 106.9(3) . . ?
C1 N3 N4 124.0(3) . . ?
C2 N3 N4 129.0(3) . . ?
N3 N4 H4B 113.1 . . ?
N3 N4 H4C 112.7 . . ?
H4B N4 H4C 110.4 . . ?
C3 N5 N6 107.1(3) . . ?
C3 N5 Fe1 129.4(3) . . ?
N6 N5 Fe1 123.4(2) . . ?
C4 N6 N5 107.4(3) . . ?
C4 N6 Fe2 123.7(3) . . ?
N5 N6 Fe2 128.4(2) . . ?
C4 N7 C3 106.3(3) . . ?
C4 N7 N8 124.4(3) . . ?
C3 N7 N8 129.3(3) . . ?
N7 N8 H8A 106.3 . . ?
N7 N8 H8B 109.2 . . ?
H8A N8 H8B 109.7 . . ?
C5 N9 N10 107.0(3) . . ?
C5 N9 Fe1 127.7(3) . . ?
N10 N9 Fe1 125.3(2) . . ?
C6 N10 N9 107.7(3) . . ?
C6 N10 Fe2 124.0(3) . . ?
N9 N10 Fe2 128.2(2) . . ?
C5 N11 C6 106.4(3) . . ?
C5 N11 N12 124.0(3) . . ?
C6 N11 N12 129.5(3) . . ?
N11 N12 H12B 110.2 . . ?
N11 N12 H12C 110.2 . . ?
H12B N12 H12C 108.5 . . ?
C7 N13 N14 107.9(3) . . ?
C7 N13 Fe1 125.5(3) . . ?
N14 N13 Fe1 126.6(2) . . ?
C8 N14 N13 106.4(3) . . ?
C8 N14 Fe3 128.9(3) . . ?
N13 N14 Fe3 124.4(2) . . ?
C7 N15 C8 105.9(3) . . ?
C7 N15 N16 124.1(3) . . ?
C8 N15 N16 130.0(3) . . ?
N15 N16 H16A 106.1 . . ?
N15 N16 H16B 106.1 . . ?
H16A N16 H16B 106.4 . . ?
C9 N17 N18 107.0(3) . . ?
C9 N17 Fe1 128.1(3) . . ?
N18 N17 Fe1 124.6(2) . . ?
C10 N18 N17 107.5(3) . . ?
C10 N18 Fe3 126.5(3) . . ?
N17 N18 Fe3 126.0(2) . . ?
C9 N19 C10 106.5(3) . . ?
C9 N19 N20 124.2(3) . . ?
C10 N19 N20 129.1(3) . . ?
N19 N20 H20A 115.2 . . ?
N19 N20 H20B 115.2 . . ?
H20A N20 H20B 107.5 . . ?
C11 N21 N22 106.9(3) . . ?
C11 N21 Fe1 127.4(2) . . ?
N22 N21 Fe1 125.7(2) . . ?
C12 N22 N21 107.4(3) . . ?
C12 N22 Fe3 125.7(3) . . ?
N21 N22 Fe3 125.8(2) . . ?
C11 N23 C12 106.6(3) . . ?
C11 N23 N24 129.9(3) . . ?
C12 N23 N24 123.4(3) . . ?
N23 N24 H24A 106.7 . . ?
N23 N24 H24B 106.9 . . ?
H24A N24 H24B 100.8 . . ?
C13 N25 Fe2 172.5(4) . . ?
C14 N26 Fe2 154.9(3) . . ?
C15 N27 Fe2 169.8(4) . . ?
C16 N28 Fe3 172.7(4) . . ?
C17 N29 Fe3 155.0(4) . . ?
Fe3 O1 H1A 123.8 . . ?
Fe3 O1 H1B 124.6 . . ?
H1A O1 H1B 110.0 . . ?
H2A O2 H2B 108.4 . . ?
H3A O3 H3B 108.4 . . ?
H4E O4 H4F 108.4 . . ?
H5C O5 H5D 109.8 . . ?
N1 C1 N3 109.8(3) . . ?
N1 C1 H1 125.1 . . ?
N3 C1 H1 125.1 . . ?
N2 C2 N3 109.1(3) . . ?
N2 C2 H2 125.4 . . ?
N3 C2 H2 125.4 . . ?
N5 C3 N7 109.3(3) . . ?
N5 C3 H3 125.4 . . ?
N7 C3 H3 125.4 . . ?
N6 C4 N7 109.9(3) . . ?
N6 C4 H4 125.0 . . ?
N7 C4 H4 125.0 . . ?
N9 C5 N11 109.7(3) . . ?
N9 C5 H5 125.2 . . ?
N11 C5 H5 125.2 . . ?
N10 C6 N11 109.2(3) . . ?
N10 C6 H6 125.4 . . ?
N11 C6 H6 125.4 . . ?
N13 C7 N15 109.1(3) . . ?
N13 C7 H7 125.4 . . ?
N15 C7 H7 125.4 . . ?
N14 C8 N15 110.7(3) . . ?
N14 C8 H8 124.6 . . ?
N15 C8 H8 124.6 . . ?
N17 C9 N19 109.4(3) . . ?
N17 C9 H9 125.3 . . ?
N19 C9 H9 125.3 . . ?
N18 C10 N19 109.5(3) . . ?
N18 C10 H10 125.3 . . ?
N19 C10 H10 125.3 . . ?
N21 C11 N23 109.3(3) . . ?
N21 C11 H11 125.3 . . ?
N23 C11 H11 125.3 . . ?
N22 C12 N23 109.7(3) . . ?
N22 C12 H12 125.1 . . ?
N23 C12 H12 125.1 . . ?
N25 C13 S1 179.3(4) . . ?
N26 C14 S2 178.1(4) . . ?
N27 C15 S3 178.0(4) . . ?
N28 C16 S4 176.7(4) . . ?
N29 C17 S5 178.6(4) . . ?
N30 C18 S6 178.1(5) . . ?

_refine_diff_density_max         1.553
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.108

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1503114'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_audit_creation_date             2017-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Fe3(NH2-trz)6(SCN)6]n (SCN)n'
_chemical_formula_moiety         'C17 H24 Fe3 N29 S5, C N S'
_chemical_formula_sum            'C18 H24 Fe3 N30 S6'
_chemical_formula_weight         1020.58
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5569(5)
_cell_length_b                   21.7106(11)
_cell_length_c                   17.1108(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.4778(14)
_cell_angle_gamma                90
_cell_volume                     4175.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6520
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0963 before and 0.0579 after correction. The Ratio of minimum to maximum transmission is 0.7917. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    clear
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25820
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.358
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4356
_reflns_number_total             7603
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1328P)²+7.0343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Riding coordinates:
 N4(H4A,H4B), N16(H16A,H16B), N20(H20A,H20B), N24(H24A)
2.b Rotating group:
 N8(H8A,H8B), N12(H12A,H12B), N24(H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.30028(8) 0.14966(5) 0.81821(5) 0.0340(3) Uani 1 1 d . . . . .
Fe2 Fe 0.43339(9) 0.17591(5) 0.62891(5) 0.0378(3) Uani 1 1 d . . . . .
Fe3 Fe 0.19189(9) 0.11482(5) 1.01643(6) 0.0389(3) Uani 1 1 d . . . . .
S1 S 0.3092(3) 0.02992(18) 0.4178(2) 0.1243(15) Uani 1 1 d . . . . .
S2 S 0.8389(2) 0.12117(14) 0.62077(18) 0.0779(8) Uani 1 1 d . . . . .
S3 S 0.4731(2) 0.38478(12) 0.53205(19) 0.0766(8) Uani 1 1 d . . . . .
S4 S 0.3712(2) 0.20774(13) 1.27688(13) 0.0684(7) Uani 1 1 d . . . . .
S5 S 0.2802(2) -0.06499(13) 1.18397(14) 0.0697(7) Uani 1 1 d . . . . .
S6 S 0.1441(6) -0.0895(3) 0.6696(6) 0.239(4) Uani 1 1 d . . . . .
N1 N 0.3758(5) 0.0791(3) 0.7556(3) 0.0387(14) Uani 1 1 d . . . . .
N2 N 0.4240(5) 0.0886(3) 0.6891(3) 0.0392(14) Uani 1 1 d . . . . .
N3 N 0.4519(5) -0.0069(3) 0.7274(3) 0.0423(15) Uani 1 1 d . . . . .
N4 N 0.4985(7) -0.0673(3) 0.7387(4) 0.064(2) Uani 1 1 d . . . . .
H4A H 0.5225 -0.0818 0.6944 0.077 Uiso 1 1 d R . . . .
H4B H 0.4465 -0.0944 0.7539 0.077 Uiso 1 1 d R . . . .
N5 N 0.2002(5) 0.1855(3) 0.7046(3) 0.0382(14) Uani 1 1 d . . . . .
N6 N 0.2467(5) 0.1909(3) 0.6368(3) 0.0421(15) Uani 1 1 d . . . . .
N7 N 0.0654(5) 0.2239(3) 0.6067(3) 0.0489(16) Uani 1 1 d . . . . .
N8 N -0.0413(6) 0.2477(4) 0.5580(4) 0.066(2) Uani 1 1 d . . . . .
H8A H -0.1060 0.2258 0.5652 0.079 Uiso 1 1 d GR . . . .
H8B H -0.0510 0.2876 0.5722 0.079 Uiso 1 1 d GR . . . .
N9 N 0.4390(5) 0.2142(3) 0.8116(3) 0.0445(15) Uani 1 1 d . . . . .
N10 N 0.4809(5) 0.2244(3) 0.7434(3) 0.0469(16) Uani 1 1 d . . . . .
N11 N 0.5683(6) 0.2876(4) 0.8365(4) 0.061(2) Uani 1 1 d . . . . .
N12 N 0.6415(9) 0.3326(5) 0.8826(5) 0.105(4) Uani 1 1 d . . . . .
H12A H 0.7135 0.3300 0.8709 0.126 Uiso 1 1 d GR . . . .
H12B H 0.6120 0.3707 0.8709 0.126 Uiso 1 1 d GR . . . .
N13 N 0.1609(5) 0.0862(3) 0.8263(3) 0.0441(15) Uani 1 1 d . . . . .
N14 N 0.1228(5) 0.0735(3) 0.8958(3) 0.0395(14) Uani 1 1 d . . . . .
N15 N 0.0193(5) 0.0186(3) 0.7983(4) 0.0478(16) Uani 1 1 d . . . . .
N16 N -0.0644(6) -0.0235(4) 0.7562(5) 0.072(2) Uani 1 1 d . . . . .
H16A H -0.0427 -0.0377 0.7110 0.087 Uiso 1 1 d R . . . .
H16B H -0.1387 -0.0060 0.7429 0.087 Uiso 1 1 d R . . . .
N17 N 0.2164(5) 0.2174(3) 0.8829(3) 0.0389(14) Uani 1 1 d . . . . .
N18 N 0.1837(5) 0.2045(3) 0.9542(3) 0.0375(14) Uani 1 1 d . . . . .
N19 N 0.1524(5) 0.3016(3) 0.9261(3) 0.0403(14) Uani 1 1 d . . . . .
N20 N 0.1173(6) 0.3645(3) 0.9294(4) 0.0554(18) Uani 1 1 d . . . . .
H20A H 0.1596 0.3843 0.8973 0.067 Uiso 1 1 d R . . . .
H20B H 0.1478 0.3783 0.9806 0.067 Uiso 1 1 d R . . . .
N21 N 0.4138(5) 0.1160(3) 0.9318(3) 0.0408(15) Uani 1 1 d . . . . .
N22 N 0.3758(5) 0.1052(3) 1.0001(3) 0.0405(14) Uani 1 1 d . . . . .
N23 N 0.5629(5) 0.0800(3) 1.0222(3) 0.0478(16) Uani 1 1 d . . . . .
N24 N 0.6738(6) 0.0543(4) 1.0622(4) 0.066(2) Uani 1 1 d . . . . .
H24A H 0.7172 0.0846 1.0932 0.079 Uiso 1 1 d R . . . .
H24B H 0.7077 0.0366 1.0254 0.079 Uiso 1 1 d GR . . . .
N25 N 0.3877(6) 0.1281(4) 0.5177(4) 0.0549(18) Uani 1 1 d . . . . .
N26 N 0.6183(6) 0.1615(3) 0.6377(4) 0.0558(18) Uani 1 1 d . . . . .
N27 N 0.4324(6) 0.2638(4) 0.5731(4) 0.0548(18) Uani 1 1 d . . . . .
N28 N 0.2604(6) 0.1605(3) 1.1262(4) 0.0545(18) Uani 1 1 d . . . . .
N29 N 0.2138(6) 0.0257(3) 1.0682(4) 0.0546(17) Uani 1 1 d . . . . .
N30 N 0.2456(19) -0.1478(6) 0.8046(8) 0.144(7) Uani 1 1 d . . . . .
C1 C 0.3948(6) 0.0216(4) 0.7760(4) 0.0448(18) Uani 1 1 d . . . . .
H1 H 0.3716 0.0029 0.8189 0.054 Uiso 1 1 calc R . . . .
C2 C 0.4696(7) 0.0363(4) 0.6744(4) 0.0481(19) Uani 1 1 d . . . . .
H2 H 0.5086 0.0296 0.6334 0.058 Uiso 1 1 calc R . . . .
C3 C 0.0913(6) 0.2060(4) 0.6841(4) 0.0433(18) Uani 1 1 d . . . . .
H3 H 0.0392 0.2079 0.7181 0.052 Uiso 1 1 calc R . . . .
C4 C 0.1652(7) 0.2130(4) 0.5789(4) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.1730 0.2203 0.5268 0.067 Uiso 1 1 calc R . . . .
C5 C 0.4938(7) 0.2528(4) 0.8664(4) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.4826 0.2557 0.9184 0.063 Uiso 1 1 calc R . . . .
C6 C 0.5568(7) 0.2696(5) 0.7608(5) 0.063(2) Uani 1 1 d . . . . .
H6 H 0.5973 0.2869 0.7252 0.075 Uiso 1 1 calc R . . . .
C7 C 0.0955(6) 0.0524(4) 0.7689(4) 0.0460(19) Uani 1 1 d . . . . .
H7 H 0.1016 0.0521 0.7157 0.055 Uiso 1 1 calc R . . . .
C8 C 0.0384(6) 0.0331(4) 0.8763(4) 0.0477(19) Uani 1 1 d . . . . .
H8 H -0.0032 0.0165 0.9117 0.057 Uiso 1 1 calc R . . . .
C9 C 0.1944(6) 0.2755(4) 0.8670(4) 0.0425(18) Uani 1 1 d . . . . .
H9 H 0.2061 0.2959 0.8216 0.051 Uiso 1 1 calc R . . . .
C10 C 0.1461(6) 0.2565(4) 0.9787(4) 0.0450(19) Uani 1 1 d . . . . .
H10 H 0.1192 0.2614 1.0254 0.054 Uiso 1 1 calc R . . . .
C11 C 0.5265(7) 0.1007(4) 0.9472(4) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.5746 0.1038 0.9107 0.059 Uiso 1 1 calc R . . . .
C12 C 0.4654(7) 0.0837(4) 1.0540(4) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.4632 0.0725 1.1061 0.066 Uiso 1 1 calc R . . . .
C13 C 0.3566(7) 0.0874(4) 0.4765(5) 0.054(2) Uani 1 1 d . . . . .
C14 C 0.7105(7) 0.1446(4) 0.6324(5) 0.0494(19) Uani 1 1 d . . . . .
C15 C 0.4473(6) 0.3148(4) 0.5554(4) 0.0467(19) Uani 1 1 d . . . . .
C16 C 0.3071(7) 0.1794(4) 1.1895(5) 0.0479(19) Uani 1 1 d . . . . .
C17 C 0.2424(6) -0.0111(4) 1.1172(4) 0.0466(19) Uani 1 1 d . . . . .
C18 C 0.205(2) -0.1228(8) 0.7551(12) 0.121(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.165(6) . ?
Fe1 N5 2.162(5) . ?
Fe1 N9 2.152(6) . ?
Fe1 N13 2.148(6) . ?
Fe1 N17 2.197(6) . ?
Fe1 N21 2.201(5) . ?
Fe2 N2 2.172(6) . ?
Fe2 N6 2.217(6) . ?
Fe2 N10 2.179(6) . ?
Fe2 N25 2.123(7) . ?
Fe2 N26 2.131(7) . ?
Fe2 N27 2.133(8) . ?
Fe3 S3 2.603(3) 4_566 ?
Fe3 N14 2.221(6) . ?
Fe3 N18 2.212(6) . ?
Fe3 N22 2.218(6) . ?
Fe3 N28 2.109(7) . ?
Fe3 N29 2.117(7) . ?
S1 C13 1.615(10) . ?
S2 C14 1.625(9) . ?
S3 Fe3 2.603(3) 4_665 ?
S3 C15 1.617(9) . ?
S4 C16 1.627(8) . ?
S5 C17 1.623(9) . ?
S6 C18 1.64(2) . ?
N1 N2 1.394(7) . ?
N1 C1 1.303(9) . ?
N2 C2 1.301(10) . ?
N3 N4 1.413(9) . ?
N3 C1 1.328(9) . ?
N3 C2 1.354(9) . ?
N4 H4A 0.9210 . ?
N4 H4B 0.9206 . ?
N5 N6 1.392(7) . ?
N5 C3 1.303(9) . ?
N6 C4 1.291(9) . ?
N7 N8 1.415(8) . ?
N7 C3 1.347(9) . ?
N7 C4 1.367(9) . ?
N8 H8A 0.9171 . ?
N8 H8B 0.9135 . ?
N9 N10 1.382(7) . ?
N9 C5 1.307(9) . ?
N10 C6 1.303(10) . ?
N11 N12 1.407(9) . ?
N11 C5 1.333(10) . ?
N11 C6 1.329(10) . ?
N12 H12A 0.9020 . ?
N12 H12B 0.9005 . ?
N13 N14 1.390(7) . ?
N13 C7 1.315(9) . ?
N14 C8 1.295(9) . ?
N15 N16 1.402(9) . ?
N15 C7 1.330(9) . ?
N15 C8 1.340(9) . ?
N16 H16A 0.9207 . ?
N16 H16B 0.9173 . ?
N17 N18 1.386(7) . ?
N17 C9 1.303(10) . ?
N18 C10 1.312(9) . ?
N19 N20 1.431(9) . ?
N19 C9 1.345(9) . ?
N19 C10 1.342(9) . ?
N20 H20A 0.9213 . ?
N20 H20B 0.9159 . ?
N21 N22 1.362(7) . ?
N21 C11 1.310(9) . ?
N22 C12 1.302(9) . ?
N23 N24 1.419(8) . ?
N23 C11 1.333(9) . ?
N23 C12 1.362(9) . ?
N24 H24A 0.9170 . ?
N24 H24B 0.9021 . ?
N25 C13 1.135(10) . ?
N26 C14 1.149(10) . ?
N27 C15 1.170(10) . ?
N28 C16 1.165(9) . ?
N29 C17 1.151(10) . ?
N30 C18 1.02(2) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?

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 N17 176.8(2) . . ?
N1 Fe1 N21 88.6(2) . . ?
N5 Fe1 N1 90.1(2) . . ?
N5 Fe1 N17 90.3(2) . . ?
N5 Fe1 N21 175.8(2) . . ?
N9 Fe1 N1 92.5(2) . . ?
N9 Fe1 N5 88.1(2) . . ?
N9 Fe1 N17 90.7(2) . . ?
N9 Fe1 N21 88.0(2) . . ?
N13 Fe1 N1 88.5(2) . . ?
N13 Fe1 N5 92.1(2) . . ?
N13 Fe1 N9 179.0(2) . . ?
N13 Fe1 N17 88.3(2) . . ?
N13 Fe1 N21 91.8(2) . . ?
N17 Fe1 N21 91.1(2) . . ?
N2 Fe2 N6 86.7(2) . . ?
N2 Fe2 N10 91.5(2) . . ?
N10 Fe2 N6 85.3(2) . . ?
N25 Fe2 N2 88.2(2) . . ?
N25 Fe2 N6 94.8(2) . . ?
N25 Fe2 N10 179.6(3) . . ?
N25 Fe2 N26 91.6(3) . . ?
N25 Fe2 N27 93.6(3) . . ?
N26 Fe2 N2 89.9(2) . . ?
N26 Fe2 N6 172.7(2) . . ?
N26 Fe2 N10 88.2(2) . . ?
N26 Fe2 N27 93.7(3) . . ?
N27 Fe2 N2 176.0(2) . . ?
N27 Fe2 N6 89.5(2) . . ?
N27 Fe2 N10 86.8(3) . . ?
N14 Fe3 S3 87.08(16) . 4_566 ?
N18 Fe3 S3 96.49(16) . 4_566 ?
N18 Fe3 N14 86.7(2) . . ?
N18 Fe3 N22 87.5(2) . . ?
N22 Fe3 S3 174.63(18) . 4_566 ?
N22 Fe3 N14 89.6(2) . . ?
N28 Fe3 S3 94.5(2) . 4_566 ?
N28 Fe3 N14 175.4(2) . . ?
N28 Fe3 N18 88.8(2) . . ?
N28 Fe3 N22 89.1(2) . . ?
N28 Fe3 N29 94.2(3) . . ?
N29 Fe3 S3 89.11(19) . 4_566 ?
N29 Fe3 N14 90.1(2) . . ?
N29 Fe3 N18 173.4(2) . . ?
N29 Fe3 N22 86.7(2) . . ?
C15 S3 Fe3 105.5(3) . 4_665 ?
N2 N1 Fe1 125.7(5) . . ?
C1 N1 Fe1 127.5(5) . . ?
C1 N1 N2 106.6(6) . . ?
N1 N2 Fe2 126.1(5) . . ?
C2 N2 Fe2 127.0(5) . . ?
C2 N2 N1 106.6(6) . . ?
C1 N3 N4 125.1(6) . . ?
C1 N3 C2 105.8(7) . . ?
C2 N3 N4 128.4(6) . . ?
N3 N4 H4A 112.6 . . ?
N3 N4 H4B 112.2 . . ?
H4A N4 H4B 110.8 . . ?
N6 N5 Fe1 123.4(4) . . ?
C3 N5 Fe1 130.1(5) . . ?
C3 N5 N6 106.5(5) . . ?
N5 N6 Fe2 127.5(4) . . ?
C4 N6 Fe2 123.7(5) . . ?
C4 N6 N5 108.5(6) . . ?
C3 N7 N8 130.4(6) . . ?
C3 N7 C4 106.3(6) . . ?
C4 N7 N8 123.3(6) . . ?
N7 N8 H8A 111.0 . . ?
N7 N8 H8B 109.4 . . ?
H8A N8 H8B 107.5 . . ?
N10 N9 Fe1 124.2(4) . . ?
C5 N9 Fe1 128.5(5) . . ?
C5 N9 N10 107.2(6) . . ?
N9 N10 Fe2 128.1(5) . . ?
C6 N10 Fe2 125.8(5) . . ?
C6 N10 N9 106.2(6) . . ?
C5 N11 N12 122.3(7) . . ?
C6 N11 N12 131.3(7) . . ?
C6 N11 C5 106.4(7) . . ?
N11 N12 H12A 107.4 . . ?
N11 N12 H12B 111.6 . . ?
H12A N12 H12B 109.1 . . ?
N14 N13 Fe1 125.1(4) . . ?
C7 N13 Fe1 128.3(5) . . ?
C7 N13 N14 106.6(6) . . ?
N13 N14 Fe3 126.7(4) . . ?
C8 N14 Fe3 126.8(5) . . ?
C8 N14 N13 106.5(6) . . ?
C7 N15 N16 127.1(6) . . ?
C7 N15 C8 106.1(6) . . ?
C8 N15 N16 126.8(7) . . ?
N15 N16 H16A 111.0 . . ?
N15 N16 H16B 110.6 . . ?
H16A N16 H16B 110.5 . . ?
N18 N17 Fe1 123.5(5) . . ?
C9 N17 Fe1 129.0(5) . . ?
C9 N17 N18 107.4(5) . . ?
N17 N18 Fe3 127.7(4) . . ?
C10 N18 Fe3 125.7(5) . . ?
C10 N18 N17 106.7(6) . . ?
C9 N19 N20 125.9(6) . . ?
C10 N19 N20 127.6(6) . . ?
C10 N19 C9 106.4(6) . . ?
N19 N20 H20A 103.1 . . ?
N19 N20 H20B 107.4 . . ?
H20A N20 H20B 106.3 . . ?
N22 N21 Fe1 124.8(4) . . ?
C11 N21 Fe1 128.5(5) . . ?
C11 N21 N22 106.7(5) . . ?
N21 N22 Fe3 127.0(4) . . ?
C12 N22 Fe3 124.9(5) . . ?
C12 N22 N21 107.9(6) . . ?
C11 N23 N24 130.1(6) . . ?
C11 N23 C12 105.1(6) . . ?
C12 N23 N24 124.7(6) . . ?
N23 N24 H24A 107.9 . . ?
N23 N24 H24B 108.7 . . ?
H24A N24 H24B 116.1 . . ?
C13 N25 Fe2 156.1(7) . . ?
C14 N26 Fe2 166.9(7) . . ?
C15 N27 Fe2 167.4(7) . . ?
C16 N28 Fe3 171.5(7) . . ?
C17 N29 Fe3 157.8(7) . . ?
N1 C1 N3 110.9(6) . . ?
N1 C1 H1 124.6 . . ?
N3 C1 H1 124.6 . . ?
N2 C2 N3 110.1(6) . . ?
N2 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
N5 C3 N7 110.0(6) . . ?
N5 C3 H3 125.0 . . ?
N7 C3 H3 125.0 . . ?
N6 C4 N7 108.7(6) . . ?
N6 C4 H4 125.6 . . ?
N7 C4 H4 125.6 . . ?
N9 C5 N11 109.6(7) . . ?
N9 C5 H5 125.2 . . ?
N11 C5 H5 125.2 . . ?
N10 C6 N11 110.6(7) . . ?
N10 C6 H6 124.7 . . ?
N11 C6 H6 124.7 . . ?
N13 C7 N15 110.0(6) . . ?
N13 C7 H7 125.0 . . ?
N15 C7 H7 125.0 . . ?
N14 C8 N15 110.8(6) . . ?
N14 C8 H8 124.6 . . ?
N15 C8 H8 124.6 . . ?
N17 C9 N19 109.7(6) . . ?
N17 C9 H9 125.2 . . ?
N19 C9 H9 125.2 . . ?
N18 C10 N19 109.8(6) . . ?
N18 C10 H10 125.1 . . ?
N19 C10 H10 125.1 . . ?
N21 C11 N23 110.8(6) . . ?
N21 C11 H11 124.6 . . ?
N23 C11 H11 124.6 . . ?
N22 C12 N23 109.5(6) . . ?
N22 C12 H12 125.3 . . ?
N23 C12 H12 125.3 . . ?
N25 C13 S1 178.7(8) . . ?
N26 C14 S2 177.5(7) . . ?
N27 C15 S3 177.9(7) . . ?
N28 C16 S4 178.4(8) . . ?
N29 C17 S5 177.8(8) . . ?
N30 C18 S6 173(2) . . ?

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 N2 Fe2 -1.3(7) . . . . ?
Fe1 N1 N2 C2 174.1(5) . . . . ?
Fe1 N1 C1 N3 -174.5(4) . . . . ?
Fe1 N5 N6 Fe2 -7.6(8) . . . . ?
Fe1 N5 N6 C4 179.2(6) . . . . ?
Fe1 N5 C3 N7 180.0(5) . . . . ?
Fe1 N9 N10 Fe2 -5.2(9) . . . . ?
Fe1 N9 N10 C6 175.1(6) . . . . ?
Fe1 N9 C5 N11 -175.8(5) . . . . ?
Fe1 N13 N14 Fe3 0.7(8) . . . . ?
Fe1 N13 N14 C8 -179.8(5) . . . . ?
Fe1 N13 C7 N15 179.5(5) . . . . ?
Fe1 N17 N18 Fe3 -5.1(7) . . . . ?
Fe1 N17 N18 C10 174.9(5) . . . . ?
Fe1 N17 C9 N19 -174.1(4) . . . . ?
Fe1 N21 N22 Fe3 2.3(8) . . . . ?
Fe1 N21 N22 C12 177.8(6) . . . . ?
Fe1 N21 C11 N23 -177.5(5) . . . . ?
Fe2 N2 C2 N3 176.2(4) . . . . ?
Fe2 N6 C4 N7 -172.1(5) . . . . ?
Fe2 N10 C6 N11 -177.9(6) . . . . ?
Fe3 N14 C8 N15 179.7(5) . . . . ?
Fe3 N18 C10 N19 -179.5(4) . . . . ?
Fe3 N22 C12 N23 175.6(5) . . . . ?
N1 N2 C2 N3 0.8(8) . . . . ?
N2 N1 C1 N3 -0.1(8) . . . . ?
N4 N3 C1 N1 172.0(7) . . . . ?
N4 N3 C2 N2 -172.0(7) . . . . ?
N5 N6 C4 N7 1.4(10) . . . . ?
N6 N5 C3 N7 0.3(9) . . . . ?
N8 N7 C3 N5 178.4(8) . . . . ?
N8 N7 C4 N6 -179.3(8) . . . . ?
N9 N10 C6 N11 1.8(10) . . . . ?
N10 N9 C5 N11 0.3(9) . . . . ?
N12 N11 C5 N9 -178.6(9) . . . . ?
N12 N11 C6 N10 177.7(10) . . . . ?
N13 N14 C8 N15 0.1(9) . . . . ?
N14 N13 C7 N15 -0.6(9) . . . . ?
N16 N15 C7 N13 -179.5(7) . . . . ?
N16 N15 C8 N14 179.7(7) . . . . ?
N17 N18 C10 N19 0.5(8) . . . . ?
N18 N17 C9 N19 2.0(8) . . . . ?
N20 N19 C9 N17 -179.3(6) . . . . ?
N20 N19 C10 N18 178.3(6) . . . . ?
N21 N22 C12 N23 0.1(10) . . . . ?
N22 N21 C11 N23 0.6(9) . . . . ?
N24 N23 C11 N21 174.6(8) . . . . ?
N24 N23 C12 N22 -175.2(7) . . . . ?
C1 N1 N2 Fe2 -175.9(5) . . . . ?
C1 N1 N2 C2 -0.5(8) . . . . ?
C1 N3 C2 N2 -0.9(8) . . . . ?
C2 N3 C1 N1 0.6(8) . . . . ?
C3 N5 N6 Fe2 172.1(5) . . . . ?
C3 N5 N6 C4 -1.1(9) . . . . ?
C3 N7 C4 N6 -1.2(10) . . . . ?
C4 N7 C3 N5 0.5(9) . . . . ?
C5 N9 N10 Fe2 178.4(6) . . . . ?
C5 N9 N10 C6 -1.3(9) . . . . ?
C5 N11 C6 N10 -1.6(11) . . . . ?
C6 N11 C5 N9 0.7(10) . . . . ?
C7 N13 N14 Fe3 -179.2(5) . . . . ?
C7 N13 N14 C8 0.3(8) . . . . ?
C7 N15 C8 N14 -0.5(9) . . . . ?
C8 N15 C7 N13 0.7(9) . . . . ?
C9 N17 N18 Fe3 178.5(5) . . . . ?
C9 N17 N18 C10 -1.5(7) . . . . ?
C9 N19 C10 N18 0.7(8) . . . . ?
C10 N19 C9 N17 -1.7(8) . . . . ?
C11 N21 N22 Fe3 -175.8(5) . . . . ?
C11 N21 N22 C12 -0.4(9) . . . . ?
C11 N23 C12 N22 0.3(10) . . . . ?
C12 N23 C11 N21 -0.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1552122'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_audit_creation_date             2017-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Fe3(NH2-trz)6(SCN)5(H2O)] (SCN).4H2O'
_chemical_formula_moiety         'C17 H26 Fe3 N29 O S5, C N S, 4(H2 O)'
_chemical_formula_sum            'C18 H34 Fe3 N30 O5 S6'
_chemical_formula_weight         1110.66
_chemical_melting_point          ?
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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5773(4)
_cell_length_b                   23.0123(9)
_cell_length_c                   16.4758(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.2580(10)
_cell_angle_gamma                90
_cell_volume                     4272.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1032 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.9284. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.530
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7281
_reflns_number_total             9796
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.327
_refine_diff_density_min         -1.869
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.030
_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)+(0.0749P)²+21.5215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1598
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2A,H2B} of O2, {H3A,H3B} of O3, {H4C,H4D} of O4, {H5A,
  H5B} of O5, All N(H,H) groups
 At 1.5 times of:
  {H1A,H1B} of O1
2.a Riding coordinates:
 N4(H4A,H4B), N8(H8A,H8B), N12(H12A,H12B), N16(H16A,H16B), N20(H20A,H20B),
 N24(H24A,H24B), O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4C,H4D), O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.69460(5) 0.14170(2) 0.67814(4) 0.00739(14) Uani 1 1 d . . . . .
Fe2 Fe 0.57412(5) 0.16635(3) 0.87559(4) 0.00960(14) Uani 1 1 d . . . . .
Fe3 Fe 0.79525(6) 0.10435(3) 0.47812(4) 0.01330(15) Uani 1 1 d . . . . .
N1 N 0.6279(3) 0.07995(15) 0.7391(2) 0.0094(7) Uani 1 1 d . . . . .
N2 N 0.5836(3) 0.08640(15) 0.8099(2) 0.0107(7) Uani 1 1 d . . . . .
N3 N 0.5682(3) -0.00452(16) 0.7728(2) 0.0135(8) Uani 1 1 d . . . . .
N4 N 0.5394(4) -0.06425(16) 0.7655(3) 0.0242(10) Uani 1 1 d . . . . .
H4A H 0.5017 -0.0762 0.8045 0.029 Uiso 1 1 d R . . . .
H4B H 0.6022 -0.0871 0.7654 0.029 Uiso 1 1 d R . . . .
N5 N 0.7947(3) 0.17356(15) 0.7845(2) 0.0093(7) Uani 1 1 d . . . . .
N6 N 0.7537(3) 0.18065(15) 0.8566(2) 0.0113(7) Uani 1 1 d . . . . .
N7 N 0.9340(3) 0.21395(16) 0.8791(2) 0.0134(7) Uani 1 1 d . . . . .
N8 N 1.0402(3) 0.24071(18) 0.9222(2) 0.0193(8) Uani 1 1 d . . . . .
H8A H 1.0958 0.2149 0.9244 0.023 Uiso 1 1 d R . . . .
H8B H 1.0539 0.2699 0.8951 0.023 Uiso 1 1 d R . . . .
N9 N 0.5673(3) 0.19841(15) 0.6856(2) 0.0091(7) Uani 1 1 d . . . . .
N10 N 0.5223(3) 0.20757(15) 0.7557(2) 0.0118(7) Uani 1 1 d . . . . .
N11 N 0.4362(3) 0.26749(16) 0.6587(2) 0.0126(7) Uani 1 1 d . . . . .
N12 N 0.3606(4) 0.30960(17) 0.6122(2) 0.0194(8) Uani 1 1 d . . . . .
H12A H 0.4005 0.3429 0.6101 0.023 Uiso 1 1 d R . . . .
H12B H 0.2995 0.3171 0.6357 0.023 Uiso 1 1 d R . . . .
N13 N 0.8249(3) 0.08584(15) 0.6738(2) 0.0107(7) Uani 1 1 d . . . . .
N14 N 0.8612(3) 0.06774(16) 0.6033(2) 0.0144(8) Uani 1 1 d . . . . .
N15 N 0.9685(3) 0.02383(16) 0.7119(2) 0.0143(8) Uani 1 1 d . . . . .
N16 N 1.0532(3) -0.01169(17) 0.7644(3) 0.0190(8) Uani 1 1 d . . . . .
H16A H 1.1157 0.0114 0.7849 0.023 Uiso 1 1 d R . . . .
H16B H 1.0777 -0.0377 0.7313 0.023 Uiso 1 1 d R . . . .
N17 N 0.7672(3) 0.20043(15) 0.6141(2) 0.0108(7) Uani 1 1 d . . . . .
N18 N 0.8122(3) 0.18766(16) 0.5449(2) 0.0123(7) Uani 1 1 d . . . . .
N19 N 0.8549(3) 0.27766(16) 0.5799(2) 0.0137(8) Uani 1 1 d . . . . .
N20 N 0.9037(4) 0.33402(17) 0.5866(3) 0.0216(9) Uani 1 1 d . . . . .
H20A H 0.9144 0.3481 0.5412 0.026 Uiso 1 1 d R . . . .
H20B H 0.9678 0.3384 0.6233 0.026 Uiso 1 1 d R . . . .
N21 N 0.5877(3) 0.11091(15) 0.5737(2) 0.0102(7) Uani 1 1 d . . . . .
N22 N 0.6181(3) 0.10220(16) 0.4985(2) 0.0124(7) Uani 1 1 d . . . . .
N23 N 0.4341(3) 0.07687(15) 0.4846(2) 0.0119(7) Uani 1 1 d . . . . .
N24 N 0.3222(3) 0.05389(17) 0.4453(2) 0.0163(8) Uani 1 1 d . . . . .
H24A H 0.2927 0.0380 0.4850 0.020 Uiso 1 1 d R . . . .
H24B H 0.2746 0.0831 0.4314 0.020 Uiso 1 1 d R . . . .
N25 N 0.6328(4) 0.12033(17) 0.9878(2) 0.0190(8) Uani 1 1 d . . . . .
N26 N 0.5920(3) 0.24537(16) 0.9410(2) 0.0161(8) Uani 1 1 d . . . . .
N27 N 0.3937(4) 0.15341(17) 0.8786(2) 0.0185(8) Uani 1 1 d . . . . .
N28 N 0.7328(4) 0.1496(2) 0.3648(3) 0.0260(10) Uani 1 1 d . . . . .
N29 N 0.7720(4) 0.02058(18) 0.4233(3) 0.0216(9) Uani 1 1 d . . . . .
N30 N 0.9789(10) 0.8766(3) 0.6881(4) 0.093(3) Uani 1 1 d . . . . .
S1 S 0.68588(13) 0.05366(7) 1.13307(10) 0.0383(4) Uani 1 1 d . . . . .
S2 S 0.70685(13) 0.32744(6) 1.05770(9) 0.0306(3) Uani 1 1 d . . . . .
S3 S 0.16855(11) 0.11549(6) 0.89216(9) 0.0262(3) Uani 1 1 d . . . . .
S4 S 0.63805(12) 0.22070(7) 0.22717(8) 0.0290(3) Uani 1 1 d . . . . .
S5 S 0.71335(11) -0.06038(5) 0.29415(7) 0.0179(2) Uani 1 1 d . . . . .
S6 S 0.74151(15) 0.83568(7) 0.69188(10) 0.0382(4) Uani 1 1 d . . . . .
O1 O 0.9724(3) 0.10326(15) 0.4640(2) 0.0237(8) Uani 1 1 d . . . . .
H1A H 1.0322 0.1094 0.5037 0.036 Uiso 1 1 d R . . . .
H1B H 0.9922 0.1051 0.4184 0.036 Uiso 1 1 d R . . . .
O2 O 0.8578(4) 0.05913(19) 0.9303(3) 0.0437(11) Uani 1 1 d . . . . .
H2A H 0.8990 0.0644 0.9795 0.052 Uiso 1 1 d R . . . .
H2B H 0.8302 0.0917 0.9108 0.052 Uiso 1 1 d R . . . .
O3 O 0.0540(15) 0.1515(7) 0.6816(14) 0.311(11) Uani 1 1 d . . . . .
H3A H -0.0005 0.1275 0.6606 0.373 Uiso 1 1 d R . . . .
H3B H 0.0968 0.1570 0.6468 0.373 Uiso 1 1 d R . . . .
O4 O -0.0100(5) 0.0769(3) 0.0914(3) 0.080(2) Uani 1 1 d . . . . .
H4C H -0.0241 0.0584 0.1327 0.096 Uiso 1 1 d R . . . .
H4D H 0.0607 0.0696 0.0883 0.096 Uiso 1 1 d R . . . .
O5 O 0.7643(8) 0.9487(4) 0.9170(7) 0.211(7) Uani 1 1 d . . . . .
H5A H 0.7603 0.9350 0.9642 0.253 Uiso 1 1 d R . . . .
H5B H 0.7727 0.9853 0.9203 0.253 Uiso 1 1 d R . . . .
C1 C 0.6171(4) 0.02455(18) 0.7182(3) 0.0109(8) Uani 1 1 d . . . . .
H1 H 0.6403 0.0077 0.6717 0.013 Uiso 1 1 calc R . . . .
C2 C 0.5489(4) 0.03509(19) 0.8286(3) 0.0131(9) Uani 1 1 d . . . . .
H2 H 0.5150 0.0269 0.8747 0.016 Uiso 1 1 calc R . . . .
C3 C 0.9038(4) 0.19401(18) 0.7996(3) 0.0120(8) Uani 1 1 d . . . . .
H3 H 0.9534 0.1947 0.7610 0.014 Uiso 1 1 calc R . . . .
C4 C 0.8396(4) 0.20488(19) 0.9122(3) 0.0137(9) Uani 1 1 d . . . . .
H4 H 0.8358 0.2146 0.9675 0.016 Uiso 1 1 calc R . . . .
C5 C 0.5126(4) 0.23477(18) 0.6282(3) 0.0108(8) Uani 1 1 d . . . . .
H5 H 0.5250 0.2375 0.5733 0.013 Uiso 1 1 calc R . . . .
C6 C 0.4445(4) 0.2493(2) 0.7376(3) 0.0155(9) Uani 1 1 d . . . . .
H6 H 0.4001 0.2645 0.7746 0.019 Uiso 1 1 calc R . . . .
C7 C 0.8912(4) 0.05879(18) 0.7384(3) 0.0120(8) Uani 1 1 d . . . . .
H7 H 0.8856 0.0632 0.7947 0.014 Uiso 1 1 calc R . . . .
C8 C 0.9472(4) 0.03062(19) 0.6282(3) 0.0160(9) Uani 1 1 d . . . . .
H8 H 0.9888 0.0112 0.5927 0.019 Uiso 1 1 calc R . . . .
C9 C 0.7935(4) 0.25525(18) 0.6334(3) 0.0114(8) Uani 1 1 d . . . . .
H9 H 0.7726 0.2758 0.6780 0.014 Uiso 1 1 calc R . . . .
C10 C 0.8655(4) 0.2346(2) 0.5263(3) 0.0153(9) Uani 1 1 d . . . . .
H10 H 0.9053 0.2377 0.4821 0.018 Uiso 1 1 calc R . . . .
C11 C 0.4753(4) 0.09587(18) 0.5636(3) 0.0115(8) Uani 1 1 d . . . . .
H11 H 0.4305 0.0981 0.6052 0.014 Uiso 1 1 calc R . . . .
C12 C 0.5244(4) 0.0820(2) 0.4458(3) 0.0147(9) Uani 1 1 d . . . . .
H12 H 0.5206 0.0724 0.3892 0.018 Uiso 1 1 calc R . . . .
C13 C 0.6537(4) 0.0927(2) 1.0479(3) 0.0164(9) Uani 1 1 d . . . . .
C14 C 0.6413(4) 0.27941(19) 0.9887(3) 0.0154(9) Uani 1 1 d . . . . .
C15 C 0.3000(4) 0.1380(2) 0.8824(3) 0.0160(9) Uani 1 1 d . . . . .
C16 C 0.6914(4) 0.1775(2) 0.3063(3) 0.0227(11) Uani 1 1 d . . . . .
C17 C 0.7478(4) -0.01274(19) 0.3689(3) 0.0145(9) Uani 1 1 d . . . . .
C18 C 0.8767(9) 0.8615(3) 0.6899(4) 0.062(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.995(4) . ?
Fe1 N5 2.005(4) . ?
Fe1 N9 1.994(4) . ?
Fe1 N13 1.995(3) . ?
Fe1 N17 2.013(4) . ?
Fe1 N21 2.004(4) . ?
Fe2 N2 2.150(4) . ?
Fe2 N6 2.197(4) . ?
Fe2 N10 2.149(4) . ?
Fe2 N25 2.103(4) . ?
Fe2 N26 2.100(4) . ?
Fe2 N27 2.122(4) . ?
Fe3 N14 2.197(4) . ?
Fe3 N18 2.197(4) . ?
Fe3 N22 2.154(4) . ?
Fe3 N28 2.115(5) . ?
Fe3 N29 2.120(4) . ?
Fe3 O1 2.117(3) . ?
N1 N2 1.386(5) . ?
N1 C1 1.319(5) . ?
N2 C2 1.307(6) . ?
N3 N4 1.413(5) . ?
N3 C1 1.346(5) . ?
N3 C2 1.349(6) . ?
N4 H4A 0.8988 . ?
N4 H4B 0.8988 . ?
N5 N6 1.386(5) . ?
N5 C3 1.317(6) . ?
N6 C4 1.311(6) . ?
N7 N8 1.413(5) . ?
N7 C3 1.356(6) . ?
N7 C4 1.344(6) . ?
N8 H8A 0.8705 . ?
N8 H8B 0.8415 . ?
N9 N10 1.386(5) . ?
N9 C5 1.313(5) . ?
N10 C6 1.303(6) . ?
N11 N12 1.409(5) . ?
N11 C5 1.344(5) . ?
N11 C6 1.348(6) . ?
N12 H12A 0.8988 . ?
N12 H12B 0.8986 . ?
N13 N14 1.386(5) . ?
N13 C7 1.318(6) . ?
N14 C8 1.304(6) . ?
N15 N16 1.411(5) . ?
N15 C7 1.348(6) . ?
N15 C8 1.354(6) . ?
N16 H16A 0.8989 . ?
N16 H16B 0.8993 . ?
N17 N18 1.389(5) . ?
N17 C9 1.320(6) . ?
N18 C10 1.315(6) . ?
N19 N20 1.408(5) . ?
N19 C9 1.355(5) . ?
N19 C10 1.353(6) . ?
N20 H20A 0.8511 . ?
N20 H20B 0.8494 . ?
N21 N22 1.378(5) . ?
N21 C11 1.320(6) . ?
N22 C12 1.310(6) . ?
N23 N24 1.411(5) . ?
N23 C11 1.352(6) . ?
N23 C12 1.350(6) . ?
N24 H24A 0.8842 . ?
N24 H24B 0.8664 . ?
N25 C13 1.156(6) . ?
N26 C14 1.162(6) . ?
N27 C15 1.155(6) . ?
N28 C16 1.166(7) . ?
N29 C17 1.164(6) . ?
N30 C18 1.240(13) . ?
S1 C13 1.635(5) . ?
S2 C14 1.641(5) . ?
S3 C15 1.651(5) . ?
S4 C16 1.643(6) . ?
S5 C17 1.629(5) . ?
S6 C18 1.682(12) . ?
O1 H1A 0.8483 . ?
O1 H1B 0.8350 . ?
O2 H2A 0.8491 . ?
O2 H2B 0.8491 . ?
O3 H3A 0.8491 . ?
O3 H3B 0.8489 . ?
O4 H4C 0.8490 . ?
O4 H4D 0.8488 . ?
O5 H5A 0.8491 . ?
O5 H5B 0.8491 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?

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 N5 91.89(14) . . ?
N1 Fe1 N13 86.69(14) . . ?
N1 Fe1 N17 176.70(14) . . ?
N1 Fe1 N21 86.92(14) . . ?
N5 Fe1 N17 89.16(14) . . ?
N9 Fe1 N1 93.32(14) . . ?
N9 Fe1 N5 89.63(14) . . ?
N9 Fe1 N13 178.31(15) . . ?
N9 Fe1 N17 89.81(14) . . ?
N9 Fe1 N21 87.99(14) . . ?
N13 Fe1 N5 88.68(14) . . ?
N13 Fe1 N17 90.21(14) . . ?
N13 Fe1 N21 93.70(14) . . ?
N21 Fe1 N5 177.27(14) . . ?
N21 Fe1 N17 92.16(14) . . ?
N2 Fe2 N6 84.12(13) . . ?
N10 Fe2 N2 87.17(13) . . ?
N10 Fe2 N6 82.93(13) . . ?
N25 Fe2 N2 88.16(14) . . ?
N25 Fe2 N6 94.30(15) . . ?
N25 Fe2 N10 174.79(15) . . ?
N25 Fe2 N27 91.71(16) . . ?
N26 Fe2 N2 171.51(14) . . ?
N26 Fe2 N6 87.59(14) . . ?
N26 Fe2 N10 93.65(14) . . ?
N26 Fe2 N25 90.63(15) . . ?
N26 Fe2 N27 95.24(15) . . ?
N27 Fe2 N2 93.20(14) . . ?
N27 Fe2 N6 173.33(14) . . ?
N27 Fe2 N10 90.85(14) . . ?
N14 Fe3 N18 83.82(14) . . ?
N22 Fe3 N14 89.02(14) . . ?
N22 Fe3 N18 85.45(13) . . ?
N28 Fe3 N14 173.03(16) . . ?
N28 Fe3 N18 89.21(15) . . ?
N28 Fe3 N22 90.24(16) . . ?
N28 Fe3 N29 94.99(17) . . ?
N28 Fe3 O1 93.01(16) . . ?
N29 Fe3 N14 91.96(15) . . ?
N29 Fe3 N18 174.36(15) . . ?
N29 Fe3 N22 90.75(15) . . ?
O1 Fe3 N14 87.81(14) . . ?
O1 Fe3 N18 95.05(13) . . ?
O1 Fe3 N22 176.72(14) . . ?
O1 Fe3 N29 88.51(15) . . ?
N2 N1 Fe1 127.5(3) . . ?
C1 N1 Fe1 125.5(3) . . ?
C1 N1 N2 107.0(3) . . ?
N1 N2 Fe2 125.9(3) . . ?
C2 N2 Fe2 126.9(3) . . ?
C2 N2 N1 107.2(3) . . ?
C1 N3 N4 123.7(4) . . ?
C1 N3 C2 106.3(4) . . ?
C2 N3 N4 129.9(4) . . ?
N3 N4 H4A 112.4 . . ?
N3 N4 H4B 113.2 . . ?
H4A N4 H4B 110.4 . . ?
N6 N5 Fe1 123.3(3) . . ?
C3 N5 Fe1 129.3(3) . . ?
C3 N5 N6 107.3(3) . . ?
N5 N6 Fe2 128.7(3) . . ?
C4 N6 Fe2 123.7(3) . . ?
C4 N6 N5 107.1(3) . . ?
C3 N7 N8 129.4(4) . . ?
C4 N7 N8 123.9(4) . . ?
C4 N7 C3 106.6(4) . . ?
N7 N8 H8A 105.9 . . ?
N7 N8 H8B 109.2 . . ?
H8A N8 H8B 109.7 . . ?
N10 N9 Fe1 125.1(3) . . ?
C5 N9 Fe1 127.9(3) . . ?
C5 N9 N10 107.0(3) . . ?
N9 N10 Fe2 128.2(3) . . ?
C6 N10 Fe2 124.6(3) . . ?
C6 N10 N9 107.1(3) . . ?
C5 N11 N12 124.1(4) . . ?
C5 N11 C6 106.2(4) . . ?
C6 N11 N12 129.5(4) . . ?
N11 N12 H12A 110.2 . . ?
N11 N12 H12B 110.4 . . ?
H12A N12 H12B 108.5 . . ?
N14 N13 Fe1 126.9(3) . . ?
C7 N13 Fe1 125.5(3) . . ?
C7 N13 N14 107.6(3) . . ?
N13 N14 Fe3 124.4(3) . . ?
C8 N14 Fe3 128.4(3) . . ?
C8 N14 N13 106.9(4) . . ?
C7 N15 N16 124.5(4) . . ?
C7 N15 C8 106.4(4) . . ?
C8 N15 N16 129.1(4) . . ?
N15 N16 H16A 105.9 . . ?
N15 N16 H16B 106.6 . . ?
H16A N16 H16B 106.5 . . ?
N18 N17 Fe1 124.6(3) . . ?
C9 N17 Fe1 128.0(3) . . ?
C9 N17 N18 106.9(3) . . ?
N17 N18 Fe3 126.1(3) . . ?
C10 N18 Fe3 126.3(3) . . ?
C10 N18 N17 107.6(3) . . ?
C9 N19 N20 124.0(4) . . ?
C10 N19 N20 129.2(4) . . ?
C10 N19 C9 106.6(4) . . ?
N19 N20 H20A 114.7 . . ?
N19 N20 H20B 115.7 . . ?
H20A N20 H20B 107.5 . . ?
N22 N21 Fe1 126.1(3) . . ?
C11 N21 Fe1 126.7(3) . . ?
C11 N21 N22 107.2(3) . . ?
N21 N22 Fe3 125.8(3) . . ?
C12 N22 Fe3 125.3(3) . . ?
C12 N22 N21 107.8(3) . . ?
C11 N23 N24 130.3(4) . . ?
C12 N23 N24 122.9(4) . . ?
C12 N23 C11 106.7(4) . . ?
N23 N24 H24A 106.6 . . ?
N23 N24 H24B 107.0 . . ?
H24A N24 H24B 100.8 . . ?
C13 N25 Fe2 173.1(4) . . ?
C14 N26 Fe2 155.0(4) . . ?
C15 N27 Fe2 170.1(4) . . ?
C16 N28 Fe3 173.4(4) . . ?
C17 N29 Fe3 155.8(4) . . ?
Fe3 O1 H1A 123.5 . . ?
Fe3 O1 H1B 124.8 . . ?
H1A O1 H1B 110.0 . . ?
H2A O2 H2B 108.4 . . ?
H3A O3 H3B 108.3 . . ?
H4C O4 H4D 108.4 . . ?
H5A O5 H5B 109.8 . . ?
N1 C1 N3 109.6(4) . . ?
N1 C1 H1 125.2 . . ?
N3 C1 H1 125.2 . . ?
N2 C2 N3 110.0(4) . . ?
N2 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
N5 C3 N7 109.1(4) . . ?
N5 C3 H3 125.5 . . ?
N7 C3 H3 125.5 . . ?
N6 C4 N7 109.9(4) . . ?
N6 C4 H4 125.1 . . ?
N7 C4 H4 125.1 . . ?
N9 C5 N11 109.7(4) . . ?
N9 C5 H5 125.1 . . ?
N11 C5 H5 125.1 . . ?
N10 C6 N11 110.0(4) . . ?
N10 C6 H6 125.0 . . ?
N11 C6 H6 125.0 . . ?
N13 C7 N15 109.1(4) . . ?
N13 C7 H7 125.5 . . ?
N15 C7 H7 125.5 . . ?
N14 C8 N15 110.1(4) . . ?
N14 C8 H8 125.0 . . ?
N15 C8 H8 125.0 . . ?
N17 C9 N19 109.4(4) . . ?
N17 C9 H9 125.3 . . ?
N19 C9 H9 125.3 . . ?
N18 C10 N19 109.3(4) . . ?
N18 C10 H10 125.3 . . ?
N19 C10 H10 125.3 . . ?
N21 C11 N23 109.0(4) . . ?
N21 C11 H11 125.5 . . ?
N23 C11 H11 125.5 . . ?
N22 C12 N23 109.3(4) . . ?
N22 C12 H12 125.4 . . ?
N23 C12 H12 125.4 . . ?
N25 C13 S1 178.9(4) . . ?
N26 C14 S2 177.9(4) . . ?
N27 C15 S3 177.5(4) . . ?
N28 C16 S4 176.1(5) . . ?
N29 C17 S5 178.8(4) . . ?
N30 C18 S6 175.5(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1054573'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Fe3(NH2-trz)6(SCN)5(H2O)] (SCN).4H2O'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H26 Fe3 N30 O S6'
_chemical_formula_weight         1038.60

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7202(3)
_cell_length_b                   23.0483(6)
_cell_length_c                   16.8628(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.4440(10)
_cell_angle_gamma                90
_cell_volume                     4430.34(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9755
_cell_measurement_theta_min      1.524
_cell_measurement_theta_max      27.685

_exptl_crystal_description       block
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.310
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_T_max  0.6898
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72398
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.524
_diffrn_reflns_theta_max         27.685
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10292
_reflns_number_gt                7050
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+2.9802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10292
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1542
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.69283(4) 0.14367(2) 0.68203(3) 0.02860(13) Uani 1 1 d . . . . .
Fe2 Fe 0.57038(4) 0.16451(2) 0.87747(3) 0.03159(13) Uani 1 1 d . . . . .
Fe3 Fe 0.79213(5) 0.10675(3) 0.48182(3) 0.04041(15) Uani 1 1 d . . . . .
N1 N 0.6226(2) 0.07552(13) 0.74602(16) 0.0330(6) Uani 1 1 d . . . . .
N2 N 0.5779(2) 0.08274(13) 0.81436(16) 0.0340(6) Uani 1 1 d . . . . .
N3 N 0.5604(3) -0.00758(13) 0.77856(18) 0.0400(7) Uani 1 1 d . . . . .
N4 N 0.5269(4) -0.06618(15) 0.7698(2) 0.0617(10) Uani 1 1 d . . . . .
H4B H 0.4893 -0.0781 0.8088 0.074 Uiso 1 1 d R U . . .
H4C H 0.5898 -0.0891 0.7697 0.074 Uiso 1 1 d R U . . .
N5 N 0.7979(2) 0.17621(13) 0.79682(15) 0.0328(6) Uani 1 1 d . . . . .
N6 N 0.7542(2) 0.17968(14) 0.86634(16) 0.0348(6) Uani 1 1 d . . . . .
N7 N 0.9314(2) 0.21446(15) 0.89371(17) 0.0415(7) Uani 1 1 d . . . . .
N8 N 1.0347(3) 0.24046(19) 0.9397(2) 0.0607(10) Uani 1 1 d . . . . .
H8A H 1.0903 0.2147 0.9418 0.073 Uiso 1 1 d R U . . .
H8B H 1.0484 0.2696 0.9125 0.073 Uiso 1 1 d R U . . .
N9 N 0.5576(2) 0.20411(13) 0.69228(16) 0.0337(6) Uani 1 1 d . . . . .
N10 N 0.5138(2) 0.20921(13) 0.76127(16) 0.0359(7) Uani 1 1 d . . . . .
N11 N 0.4238(3) 0.27065(14) 0.67008(17) 0.0416(7) Uani 1 1 d . . . . .
N12 N 0.3473(3) 0.31234(18) 0.6278(2) 0.0635(11) Uani 1 1 d . . . . .
H12B H 0.3872 0.3456 0.6257 0.076 Uiso 1 1 d R U . . .
H12C H 0.2862 0.3198 0.6514 0.076 Uiso 1 1 d R U . . .
N13 N 0.8318(3) 0.08382(14) 0.67326(17) 0.0386(7) Uani 1 1 d . . . . .
N14 N 0.8667(3) 0.06830(14) 0.60362(18) 0.0397(7) Uani 1 1 d . . . . .
N15 N 0.9740(3) 0.02254(15) 0.7066(2) 0.0459(8) Uani 1 1 d . . . . .
N16 N 1.0589(3) -0.01341(18) 0.7558(3) 0.0666(11) Uani 1 1 d . . . . .
H16A H 1.1214 0.0097 0.7763 0.080 Uiso 1 1 d R U . . .
H16B H 1.0834 -0.0395 0.7227 0.080 Uiso 1 1 d R U . . .
N17 N 0.7725(3) 0.20661(13) 0.61311(16) 0.0349(6) Uani 1 1 d . . . . .
N18 N 0.8090(3) 0.19248(14) 0.54327(17) 0.0383(7) Uani 1 1 d . . . . .
N19 N 0.8573(3) 0.28169(14) 0.57574(18) 0.0429(7) Uani 1 1 d . . . . .
N20 N 0.9042(4) 0.33771(16) 0.5784(2) 0.0703(12) Uani 1 1 d . . . . .
H20A H 0.9149 0.3518 0.5329 0.084 Uiso 1 1 d R U . . .
H20B H 0.9684 0.3420 0.6151 0.084 Uiso 1 1 d R U . . .
N21 N 0.5784(3) 0.11000(13) 0.56968(16) 0.0361(7) Uani 1 1 d . . . . .
N22 N 0.6139(3) 0.10054(14) 0.49845(17) 0.0396(7) Uani 1 1 d . . . . .
N23 N 0.4314(2) 0.07544(14) 0.47903(17) 0.0378(7) Uani 1 1 d . . . . .
N24 N 0.3220(3) 0.05241(16) 0.43806(19) 0.0491(8) Uani 1 1 d . . . . .
H24A H 0.2925 0.0365 0.4778 0.059 Uiso 1 1 d R U . . .
H24B H 0.2744 0.0816 0.4241 0.059 Uiso 1 1 d R U . . .
N25 N 0.6258(3) 0.11861(16) 0.98801(19) 0.0519(9) Uani 1 1 d . . . . .
N26 N 0.5878(3) 0.24344(15) 0.9437(2) 0.0481(8) Uani 1 1 d . . . . .
N27 N 0.3899(3) 0.15287(17) 0.8764(2) 0.0507(9) Uani 1 1 d . . . . .
N28 N 0.7277(4) 0.1509(2) 0.3710(2) 0.0676(11) Uani 1 1 d . . . . .
N29 N 0.7709(3) 0.02234(18) 0.4290(2) 0.0605(10) Uani 1 1 d . . . . .
N30 N 0.9935(10) 0.8747(3) 0.6820(5) 0.171(4) Uani 1 1 d . . . . .
S1 S 0.69465(13) 0.05203(8) 1.12693(10) 0.0959(6) Uani 1 1 d . . . . .
S2 S 0.69941(13) 0.32443(6) 1.05692(9) 0.0824(5) Uani 1 1 d . . . . .
S3 S 0.16571(11) 0.11939(7) 0.88449(11) 0.0818(4) Uani 1 1 d . . . . .
S4 S 0.62376(13) 0.21654(8) 0.23591(8) 0.0817(4) Uani 1 1 d . . . . .
S5 S 0.71468(11) -0.05724(5) 0.30350(6) 0.0557(3) Uani 1 1 d . . . . .
S6 S 0.7489(2) 0.83779(10) 0.69539(14) 0.1262(8) Uani 1 1 d . . . . .
O1 O 0.9668(3) 0.10746(15) 0.4664(2) 0.0654(9) Uani 1 1 d . . . . .
H1A H 1.0265 0.1136 0.5061 0.098 Uiso 1 1 d R U . . .
H1B H 0.9866 0.1093 0.4208 0.098 Uiso 1 1 d R U . . .
C1 C 0.6102(3) 0.02089(16) 0.7260(2) 0.0388(8) Uani 1 1 d . . . . .
H1 H 0.6327 0.0041 0.6818 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5416(3) 0.03227(17) 0.8321(2) 0.0412(8) Uani 1 1 d . . . . .
H2 H 0.5074 0.0248 0.8757 0.049 Uiso 1 1 calc R U . . .
C3 C 0.9042(3) 0.19761(17) 0.8155(2) 0.0387(8) Uani 1 1 d . . . . .
H3 H 0.9536 0.2007 0.7798 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8369(3) 0.20250(19) 0.9228(2) 0.0448(9) Uani 1 1 d . . . . .
H4 H 0.8313 0.2095 0.9761 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5015(3) 0.24109(17) 0.6394(2) 0.0389(8) Uani 1 1 d . . . . .
H5 H 0.5137 0.2463 0.5873 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4338(3) 0.24929(18) 0.7457(2) 0.0459(9) Uani 1 1 d . . . . .
H6 H 0.3895 0.2615 0.7818 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8982(3) 0.05613(18) 0.7342(2) 0.0450(9) Uani 1 1 d . . . . .
H7 H 0.8938 0.0592 0.7884 0.054 Uiso 1 1 calc R U . . .
C8 C 0.9516(3) 0.0314(2) 0.6258(3) 0.0511(10) Uani 1 1 d . . . . .
H8 H 0.9914 0.0136 0.5907 0.061 Uiso 1 1 calc R U . . .
C9 C 0.8021(3) 0.26023(17) 0.6305(2) 0.0399(8) Uani 1 1 d . . . . .
H9 H 0.7872 0.2807 0.6745 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8596(3) 0.23837(18) 0.5224(2) 0.0456(9) Uani 1 1 d . . . . .
H10 H 0.8924 0.2409 0.4773 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4677(3) 0.09493(17) 0.5556(2) 0.0398(8) Uani 1 1 d . . . . .
H11 H 0.4211 0.0974 0.5933 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5242(3) 0.08052(19) 0.4453(2) 0.0451(9) Uani 1 1 d . . . . .
H12 H 0.5240 0.0711 0.3917 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6547(3) 0.09030(18) 1.0447(2) 0.0447(9) Uani 1 1 d . . . . .
C14 C 0.6353(4) 0.27646(19) 0.9900(2) 0.0471(9) Uani 1 1 d . . . . .
C15 C 0.2971(4) 0.13881(19) 0.8782(2) 0.0483(10) Uani 1 1 d . . . . .
C16 C 0.6834(4) 0.1771(2) 0.3149(3) 0.0539(11) Uani 1 1 d . . . . .
C17 C 0.7469(3) -0.01016(18) 0.3758(2) 0.0424(9) Uani 1 1 d . . . . .
C18 C 0.8843(11) 0.8633(4) 0.6919(5) 0.143(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N9 2.147(3) . ?
Fe1 N13 2.166(3) . ?
Fe1 N5 2.172(3) . ?
Fe1 N1 2.173(3) . ?
Fe1 N21 2.193(3) . ?
Fe1 N17 2.198(3) . ?
Fe2 N25 2.110(3) . ?
Fe2 N26 2.120(3) . ?
Fe2 N27 2.128(3) . ?
Fe2 N10 2.176(3) . ?
Fe2 N2 2.176(3) . ?
Fe2 N6 2.233(3) . ?
Fe3 N28 2.107(4) . ?
Fe3 O1 2.123(3) . ?
Fe3 N29 2.130(4) . ?
Fe3 N22 2.176(3) . ?
Fe3 N18 2.219(3) . ?
Fe3 N14 2.221(3) . ?
N1 C1 1.303(5) . ?
N1 N2 1.382(4) . ?
N2 C2 1.298(5) . ?
N3 C1 1.341(4) . ?
N3 C2 1.342(5) . ?
N3 N4 1.405(4) . ?
N4 H4B 0.9159 . ?
N4 H4C 0.9066 . ?
N5 C3 1.309(4) . ?
N5 N6 1.386(3) . ?
N6 C4 1.302(4) . ?
N7 C3 1.339(4) . ?
N7 C4 1.340(5) . ?
N7 N8 1.410(4) . ?
N8 H8A 0.8768 . ?
N8 H8B 0.8493 . ?
N9 C5 1.297(4) . ?
N9 N10 1.381(4) . ?
N10 C6 1.299(5) . ?
N11 C5 1.334(5) . ?
N11 C6 1.346(5) . ?
N11 N12 1.392(4) . ?
N12 H12B 0.9032 . ?
N12 H12C 0.9131 . ?
N13 C7 1.302(5) . ?
N13 N14 1.378(4) . ?
N14 C8 1.296(5) . ?
N15 C7 1.340(5) . ?
N15 C8 1.342(5) . ?
N15 N16 1.408(4) . ?
N16 H16A 0.9065 . ?
N16 H16B 0.9107 . ?
N17 C9 1.299(5) . ?
N17 N18 1.382(4) . ?
N18 C10 1.301(5) . ?
N19 C9 1.339(4) . ?
N19 C10 1.349(5) . ?
N19 N20 1.400(4) . ?
N20 H20A 0.8683 . ?
N20 H20B 0.8616 . ?
N21 C11 1.310(4) . ?
N21 N22 1.377(4) . ?
N22 C12 1.298(5) . ?
N23 C11 1.340(4) . ?
N23 C12 1.343(5) . ?
N23 N24 1.411(4) . ?
N24 H24A 0.9004 . ?
N24 H24B 0.8714 . ?
N25 C13 1.141(5) . ?
N26 C14 1.139(5) . ?
N27 C15 1.142(5) . ?
N28 C16 1.140(6) . ?
N29 C17 1.152(5) . ?
N30 C18 1.354(14) . ?
S1 C13 1.619(4) . ?
S2 C14 1.633(5) . ?
S3 C15 1.630(4) . ?
S4 C16 1.630(5) . ?
S5 C17 1.610(4) . ?
S6 C18 1.706(13) . ?
O1 H1A 0.8610 . ?
O1 H1B 0.8540 . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?

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
N9 Fe1 N13 178.86(12) . . ?
N9 Fe1 N5 88.88(10) . . ?
N13 Fe1 N5 90.07(11) . . ?
N9 Fe1 N1 93.26(11) . . ?
N13 Fe1 N1 87.21(11) . . ?
N5 Fe1 N1 90.50(10) . . ?
N9 Fe1 N21 89.11(11) . . ?
N13 Fe1 N21 91.96(11) . . ?
N5 Fe1 N21 176.66(10) . . ?
N1 Fe1 N21 86.95(11) . . ?
N9 Fe1 N17 91.53(11) . . ?
N13 Fe1 N17 88.04(11) . . ?
N5 Fe1 N17 91.21(11) . . ?
N1 Fe1 N17 174.95(11) . . ?
N21 Fe1 N17 91.51(11) . . ?
N25 Fe2 N26 89.57(14) . . ?
N25 Fe2 N27 92.61(14) . . ?
N26 Fe2 N27 94.97(14) . . ?
N25 Fe2 N10 178.10(13) . . ?
N26 Fe2 N10 92.30(13) . . ?
N27 Fe2 N10 87.57(12) . . ?
N25 Fe2 N2 87.64(12) . . ?
N26 Fe2 N2 172.33(12) . . ?
N27 Fe2 N2 92.29(12) . . ?
N10 Fe2 N2 90.47(11) . . ?
N25 Fe2 N6 92.76(13) . . ?
N26 Fe2 N6 86.17(12) . . ?
N27 Fe2 N6 174.52(12) . . ?
N10 Fe2 N6 87.03(10) . . ?
N2 Fe2 N6 86.83(11) . . ?
N28 Fe3 O1 92.54(15) . . ?
N28 Fe3 N29 95.02(16) . . ?
O1 Fe3 N29 88.74(13) . . ?
N28 Fe3 N22 89.38(14) . . ?
O1 Fe3 N22 176.65(13) . . ?
N29 Fe3 N22 88.37(13) . . ?
N28 Fe3 N18 87.63(14) . . ?
O1 Fe3 N18 93.82(12) . . ?
N29 Fe3 N18 176.24(13) . . ?
N22 Fe3 N18 89.00(11) . . ?
N28 Fe3 N14 174.53(15) . . ?
O1 Fe3 N14 86.17(12) . . ?
N29 Fe3 N14 90.28(14) . . ?
N22 Fe3 N14 92.16(11) . . ?
N18 Fe3 N14 87.15(11) . . ?
C1 N1 N2 106.9(3) . . ?
C1 N1 Fe1 127.0(2) . . ?
N2 N1 Fe1 126.0(2) . . ?
C2 N2 N1 107.0(3) . . ?
C2 N2 Fe2 127.6(2) . . ?
N1 N2 Fe2 125.3(2) . . ?
C1 N3 C2 106.0(3) . . ?
C1 N3 N4 123.7(3) . . ?
C2 N3 N4 130.1(3) . . ?
N3 N4 H4B 112.5 . . ?
N3 N4 H4C 110.7 . . ?
H4B N4 H4C 110.7 . . ?
C3 N5 N6 107.0(3) . . ?
C3 N5 Fe1 131.0(2) . . ?
N6 N5 Fe1 122.0(2) . . ?
C4 N6 N5 106.4(3) . . ?
C4 N6 Fe2 124.8(2) . . ?
N5 N6 Fe2 127.97(19) . . ?
C3 N7 C4 105.8(3) . . ?
C3 N7 N8 129.9(3) . . ?
C4 N7 N8 124.3(3) . . ?
N7 N8 H8A 105.7 . . ?
N7 N8 H8B 106.6 . . ?
H8A N8 H8B 109.1 . . ?
C5 N9 N10 107.2(3) . . ?
C5 N9 Fe1 129.5(2) . . ?
N10 N9 Fe1 123.3(2) . . ?
C6 N10 N9 106.4(3) . . ?
C6 N10 Fe2 125.0(2) . . ?
N9 N10 Fe2 128.5(2) . . ?
C5 N11 C6 105.3(3) . . ?
C5 N11 N12 124.7(3) . . ?
C6 N11 N12 129.9(3) . . ?
N11 N12 H12B 109.2 . . ?
N11 N12 H12C 112.6 . . ?
H12B N12 H12C 108.9 . . ?
C7 N13 N14 107.7(3) . . ?
C7 N13 Fe1 125.4(2) . . ?
N14 N13 Fe1 126.9(2) . . ?
C8 N14 N13 106.5(3) . . ?
C8 N14 Fe3 129.8(3) . . ?
N13 N14 Fe3 123.6(2) . . ?
C7 N15 C8 106.0(3) . . ?
C7 N15 N16 124.8(3) . . ?
C8 N15 N16 129.2(3) . . ?
N15 N16 H16A 106.0 . . ?
N15 N16 H16B 107.9 . . ?
H16A N16 H16B 106.2 . . ?
C9 N17 N18 107.2(3) . . ?
C9 N17 Fe1 129.3(2) . . ?
N18 N17 Fe1 123.3(2) . . ?
C10 N18 N17 106.9(3) . . ?
C10 N18 Fe3 126.5(2) . . ?
N17 N18 Fe3 126.6(2) . . ?
C9 N19 C10 105.9(3) . . ?
C9 N19 N20 124.6(3) . . ?
C10 N19 N20 129.5(3) . . ?
N19 N20 H20A 116.9 . . ?
N19 N20 H20B 113.6 . . ?
H20A N20 H20B 108.0 . . ?
C11 N21 N22 106.7(3) . . ?
C11 N21 Fe1 129.1(2) . . ?
N22 N21 Fe1 124.1(2) . . ?
C12 N22 N21 107.3(3) . . ?
C12 N22 Fe3 125.7(2) . . ?
N21 N22 Fe3 126.6(2) . . ?
C11 N23 C12 105.8(3) . . ?
C11 N23 N24 130.3(3) . . ?
C12 N23 N24 123.9(3) . . ?
N23 N24 H24A 104.6 . . ?
N23 N24 H24B 107.0 . . ?
H24A N24 H24B 100.5 . . ?
C13 N25 Fe2 175.2(4) . . ?
C14 N26 Fe2 155.1(3) . . ?
C15 N27 Fe2 170.5(4) . . ?
C16 N28 Fe3 172.5(4) . . ?
C17 N29 Fe3 154.5(4) . . ?
Fe3 O1 H1A 122.6 . . ?
Fe3 O1 H1B 125.6 . . ?
H1A O1 H1B 110.5 . . ?
N1 C1 N3 110.0(3) . . ?
N1 C1 H1 125.0 . . ?
N3 C1 H1 125.0 . . ?
N2 C2 N3 110.1(3) . . ?
N2 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
N5 C3 N7 110.0(3) . . ?
N5 C3 H3 125.0 . . ?
N7 C3 H3 125.0 . . ?
N6 C4 N7 110.7(3) . . ?
N6 C4 H4 124.6 . . ?
N7 C4 H4 124.6 . . ?
N9 C5 N11 110.6(3) . . ?
N9 C5 H5 124.7 . . ?
N11 C5 H5 124.7 . . ?
N10 C6 N11 110.5(3) . . ?
N10 C6 H6 124.7 . . ?
N11 C6 H6 124.7 . . ?
N13 C7 N15 109.4(3) . . ?
N13 C7 H7 125.3 . . ?
N15 C7 H7 125.3 . . ?
N14 C8 N15 110.4(3) . . ?
N14 C8 H8 124.8 . . ?
N15 C8 H8 124.8 . . ?
N17 C9 N19 110.1(3) . . ?
N17 C9 H9 125.0 . . ?
N19 C9 H9 125.0 . . ?
N18 C10 N19 109.9(3) . . ?
N18 C10 H10 125.1 . . ?
N19 C10 H10 125.1 . . ?
N21 C11 N23 110.0(3) . . ?
N21 C11 H11 125.0 . . ?
N23 C11 H11 125.0 . . ?
N22 C12 N23 110.2(3) . . ?
N22 C12 H12 124.9 . . ?
N23 C12 H12 124.9 . . ?
N25 C13 S1 178.0(4) . . ?
N26 C14 S2 178.2(4) . . ?
N27 C15 S3 177.9(4) . . ?
N28 C16 S4 177.7(5) . . ?
N29 C17 S5 178.2(4) . . ?
N30 C18 S6 169.9(8) . . ?

_refine_diff_density_max         2.021
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.081



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1503112'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_audit_creation_date             2017-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Fe3(NH2-trz)6(SCN)6]n (SCN)n'
_chemical_formula_moiety         'C17 H24 Fe3 N29 S5, C N S'
_chemical_formula_sum            'C18 H24 Fe3 N30 S6'
_chemical_formula_weight         1020.58
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4352(6)
_cell_length_b                   21.6118(12)
_cell_length_c                   16.7548(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.0361(15)
_cell_angle_gamma                90
_cell_volume                     4034.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6217
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1094 before and 0.0585 after correction. The Ratio of minimum to maximum transmission is 0.8034. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1737
_diffrn_reflns_av_unetI/netI     0.1235
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25803
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.354
_diffrn_reflns_theta_max         25.354
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4654
_reflns_number_total             7346
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.047
_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)+(0.1104P)²+10.6090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Riding coordinates:
 N4(H4A,H4B), N16(H16A,H16B), N20(H20A,H20B), N24(H24A)
2.b Rotating group:
 N8(H8A,H8B), N12(H12A,H12B), N24(H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.30213(8) 0.14865(4) 0.82185(5) 0.0218(3) Uani 1 1 d . . . . .
Fe2 Fe 0.43476(8) 0.17695(5) 0.63155(5) 0.0279(3) Uani 1 1 d . . . . .
Fe3 Fe 0.18829(8) 0.11268(5) 1.01903(5) 0.0262(3) Uani 1 1 d . . . . .
S1 S 0.3150(3) 0.03202(18) 0.4144(2) 0.1101(15) Uani 1 1 d . . . . .
S2 S 0.83966(19) 0.12100(12) 0.61455(14) 0.0536(6) Uani 1 1 d . . . . .
S3 S 0.46769(19) 0.38642(10) 0.52946(15) 0.0514(6) Uani 1 1 d . . . . .
S4 S 0.37209(19) 0.20609(12) 1.28369(12) 0.0497(6) Uani 1 1 d . . . . .
S5 S 0.28002(18) -0.06804(11) 1.18982(12) 0.0477(6) Uani 1 1 d . . . . .
S6 S 0.1337(4) -0.0872(2) 0.6567(4) 0.143(2) Uani 1 1 d . . . . .
N1 N 0.3742(5) 0.0831(3) 0.7629(3) 0.0266(13) Uani 1 1 d . . . . .
N2 N 0.4212(5) 0.0913(3) 0.6936(3) 0.0301(14) Uani 1 1 d . . . . .
N3 N 0.4448(5) -0.0049(3) 0.7308(3) 0.0300(13) Uani 1 1 d . . . . .
N4 N 0.4884(6) -0.0656(3) 0.7423(4) 0.0412(16) Uani 1 1 d . . . . .
H4A H 0.5125 -0.0802 0.6981 0.049 Uiso 1 1 d R . . . .
H4B H 0.4364 -0.0927 0.7575 0.049 Uiso 1 1 d R . . . .
N5 N 0.2069(5) 0.1835(3) 0.7155(3) 0.0244(12) Uani 1 1 d . . . . .
N6 N 0.2520(5) 0.1917(3) 0.6462(3) 0.0297(13) Uani 1 1 d . . . . .
N7 N 0.0702(5) 0.2257(3) 0.6208(3) 0.0338(14) Uani 1 1 d . . . . .
N8 N -0.0368(5) 0.2529(4) 0.5749(4) 0.0450(18) Uani 1 1 d . . . . .
H8A H -0.0996 0.2286 0.5780 0.054 Uiso 1 1 d GR . . . .
H8B H -0.0493 0.2910 0.5933 0.054 Uiso 1 1 d GR . . . .
N9 N 0.4331(5) 0.2087(3) 0.8181(3) 0.0268(13) Uani 1 1 d . . . . .
N10 N 0.4790(5) 0.2211(3) 0.7500(3) 0.0356(15) Uani 1 1 d . . . . .
N11 N 0.5676(6) 0.2808(3) 0.8490(4) 0.0444(17) Uani 1 1 d . . . . .
N12 N 0.6412(8) 0.3252(4) 0.8978(4) 0.069(3) Uani 1 1 d . . . . .
H12A H 0.7104 0.3256 0.8820 0.083 Uiso 1 1 d GR . . . .
H12B H 0.6081 0.3629 0.8904 0.083 Uiso 1 1 d GR . . . .
N13 N 0.1699(5) 0.0897(3) 0.8260(3) 0.0277(13) Uani 1 1 d . . . . .
N14 N 0.1272(5) 0.0742(3) 0.8956(3) 0.0282(13) Uani 1 1 d . . . . .
N15 N 0.0245(5) 0.0228(3) 0.7910(3) 0.0337(14) Uani 1 1 d . . . . .
N16 N -0.0623(6) -0.0177(3) 0.7459(4) 0.0480(18) Uani 1 1 d . . . . .
H16A H -0.0406 -0.0319 0.7006 0.058 Uiso 1 1 d R . . . .
H16B H -0.1366 -0.0002 0.7325 0.058 Uiso 1 1 d R . . . .
N17 N 0.2262(5) 0.2123(3) 0.8825(3) 0.0247(12) Uani 1 1 d . . . . .
N18 N 0.1856(5) 0.2010(3) 0.9535(3) 0.0241(12) Uani 1 1 d . . . . .
N19 N 0.1590(5) 0.2988(3) 0.9229(3) 0.0284(13) Uani 1 1 d . . . . .
N20 N 0.1243(6) 0.3619(3) 0.9238(3) 0.0368(15) Uani 1 1 d . . . . .
H20A H 0.1666 0.3816 0.8917 0.044 Uiso 1 1 d R . . . .
H20B H 0.1548 0.3756 0.9751 0.044 Uiso 1 1 d R . . . .
N21 N 0.4059(5) 0.1162(3) 0.9273(3) 0.0246(12) Uani 1 1 d . . . . .
N22 N 0.3702(5) 0.1052(3) 0.9988(3) 0.0289(13) Uani 1 1 d . . . . .
N23 N 0.5595(5) 0.0815(3) 1.0178(3) 0.0312(14) Uani 1 1 d . . . . .
N24 N 0.6735(5) 0.0569(4) 1.0578(4) 0.0456(18) Uani 1 1 d . . . . .
H24A H 0.7169 0.0872 1.0887 0.055 Uiso 1 1 d R . . . .
H24B H 0.7115 0.0430 1.0208 0.055 Uiso 1 1 d GR . . . .
N25 N 0.3916(6) 0.1295(3) 0.5193(4) 0.0389(15) Uani 1 1 d . . . . .
N26 N 0.6203(6) 0.1635(3) 0.6397(4) 0.0405(16) Uani 1 1 d . . . . .
N27 N 0.4336(6) 0.2659(3) 0.5773(4) 0.0403(16) Uani 1 1 d . . . . .
N28 N 0.2550(6) 0.1586(3) 1.1310(3) 0.0369(15) Uani 1 1 d . . . . .
N29 N 0.2119(5) 0.0233(3) 1.0713(4) 0.0354(14) Uani 1 1 d . . . . .
N30 N 0.2391(13) -0.1440(5) 0.7996(7) 0.097(4) Uani 1 1 d . . . . .
C1 C 0.3906(6) 0.0246(3) 0.7838(4) 0.0289(16) Uani 1 1 d . . . . .
H1 H 0.3677 0.0058 0.8293 0.035 Uiso 1 1 calc R . . . .
C2 C 0.4623(7) 0.0382(3) 0.6765(4) 0.0329(17) Uani 1 1 d . . . . .
H2 H 0.4994 0.0307 0.6321 0.040 Uiso 1 1 calc R . . . .
C3 C 0.0965(6) 0.2044(3) 0.6976(4) 0.0313(16) Uani 1 1 d . . . . .
H3 H 0.0433 0.2045 0.7338 0.038 Uiso 1 1 calc R . . . .
C4 C 0.1693(6) 0.2178(4) 0.5915(4) 0.0383(19) Uani 1 1 d . . . . .
H4 H 0.1772 0.2298 0.5384 0.046 Uiso 1 1 calc R . . . .
C5 C 0.4887(6) 0.2459(4) 0.8763(4) 0.0338(17) Uani 1 1 d . . . . .
H5 H 0.4748 0.2476 0.9300 0.041 Uiso 1 1 calc R . . . .
C6 C 0.5576(7) 0.2652(5) 0.7704(5) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.6014 0.2837 0.7347 0.060 Uiso 1 1 calc R . . . .
C7 C 0.1033(6) 0.0587(3) 0.7640(4) 0.0309(16) Uani 1 1 d . . . . .
H7 H 0.1102 0.0614 0.7086 0.037 Uiso 1 1 calc R . . . .
C8 C 0.0422(6) 0.0338(4) 0.8716(4) 0.0317(16) Uani 1 1 d . . . . .
H8 H -0.0017 0.0146 0.9067 0.038 Uiso 1 1 calc R . . . .
C9 C 0.2087(6) 0.2711(3) 0.8662(4) 0.0277(15) Uani 1 1 d . . . . .
H9 H 0.2282 0.2916 0.8207 0.033 Uiso 1 1 calc R . . . .
C10 C 0.1478(6) 0.2536(3) 0.9767(4) 0.0310(16) Uani 1 1 d . . . . .
H10 H 0.1169 0.2593 1.0243 0.037 Uiso 1 1 calc R . . . .
C11 C 0.5207(6) 0.1022(4) 0.9402(4) 0.0323(17) Uani 1 1 d . . . . .
H11 H 0.5688 0.1059 0.9010 0.039 Uiso 1 1 calc R . . . .
C12 C 0.4632(6) 0.0844(4) 1.0525(4) 0.0334(17) Uani 1 1 d . . . . .
H12 H 0.4633 0.0730 1.1073 0.040 Uiso 1 1 calc R . . . .
C13 C 0.3603(7) 0.0890(4) 0.4762(5) 0.0408(19) Uani 1 1 d . . . . .
C14 C 0.7114(7) 0.1453(4) 0.6306(4) 0.0373(18) Uani 1 1 d . . . . .
C15 C 0.4467(6) 0.3155(4) 0.5582(4) 0.0332(17) Uani 1 1 d . . . . .
C16 C 0.3029(6) 0.1780(4) 1.1952(4) 0.0368(18) Uani 1 1 d . . . . .
C17 C 0.2420(6) -0.0136(4) 1.1223(4) 0.0324(16) Uani 1 1 d . . . . .
C18 C 0.1896(12) -0.1188(6) 0.7450(8) 0.073(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.008(6) . ?
Fe1 N5 2.013(5) . ?
Fe1 N9 1.993(6) . ?
Fe1 N13 1.990(6) . ?
Fe1 N17 2.019(6) . ?
Fe1 N21 2.019(5) . ?
Fe2 N2 2.146(6) . ?
Fe2 N6 2.182(6) . ?
Fe2 N10 2.157(6) . ?
Fe2 N25 2.100(6) . ?
Fe2 N26 2.115(6) . ?
Fe2 N27 2.126(7) . ?
Fe3 S3 2.568(2) 4_566 ?
Fe3 N14 2.192(5) . ?
Fe3 N18 2.198(6) . ?
Fe3 N22 2.187(6) . ?
Fe3 N28 2.108(6) . ?
Fe3 N29 2.112(7) . ?
S1 C13 1.616(9) . ?
S2 C14 1.637(9) . ?
S3 Fe3 2.568(2) 4_665 ?
S3 C15 1.641(9) . ?
S4 C16 1.633(8) . ?
S5 C17 1.623(7) . ?
S6 C18 1.624(15) . ?
N1 N2 1.395(7) . ?
N1 C1 1.314(9) . ?
N2 C2 1.296(9) . ?
N3 N4 1.402(8) . ?
N3 C1 1.351(9) . ?
N3 C2 1.347(9) . ?
N4 H4A 0.9030 . ?
N4 H4B 0.9108 . ?
N5 N6 1.384(7) . ?
N5 C3 1.310(8) . ?
N6 C4 1.290(9) . ?
N7 N8 1.418(8) . ?
N7 C3 1.336(8) . ?
N7 C4 1.343(9) . ?
N8 H8A 0.9011 . ?
N8 H8B 0.9030 . ?
N9 N10 1.385(8) . ?
N9 C5 1.311(9) . ?
N10 C6 1.302(10) . ?
N11 N12 1.409(9) . ?
N11 C5 1.334(9) . ?
N11 C6 1.340(10) . ?
N12 H12A 0.8887 . ?
N12 H12B 0.8956 . ?
N13 N14 1.403(7) . ?
N13 C7 1.323(9) . ?
N14 C8 1.302(9) . ?
N15 N16 1.409(8) . ?
N15 C7 1.342(9) . ?
N15 C8 1.342(9) . ?
N16 H16A 0.9028 . ?
N16 H16B 0.9102 . ?
N17 N18 1.393(7) . ?
N17 C9 1.306(9) . ?
N18 C10 1.307(9) . ?
N19 N20 1.420(8) . ?
N19 C9 1.352(9) . ?
N19 C10 1.356(9) . ?
N20 H20A 0.9066 . ?
N20 H20B 0.9015 . ?
N21 N22 1.371(7) . ?
N21 C11 1.317(9) . ?
N22 C12 1.308(8) . ?
N23 N24 1.427(8) . ?
N23 C11 1.351(8) . ?
N23 C12 1.358(9) . ?
N24 H24A 0.9099 . ?
N24 H24B 0.8855 . ?
N25 C13 1.141(10) . ?
N26 C14 1.155(10) . ?
N27 C15 1.137(10) . ?
N28 C16 1.168(9) . ?
N29 C17 1.163(9) . ?
N30 C18 1.104(16) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?

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 N5 91.6(2) . . ?
N1 Fe1 N17 178.0(2) . . ?
N1 Fe1 N21 87.7(2) . . ?
N5 Fe1 N17 89.0(2) . . ?
N5 Fe1 N21 176.7(2) . . ?
N9 Fe1 N1 92.8(2) . . ?
N9 Fe1 N5 89.4(2) . . ?
N9 Fe1 N17 89.1(2) . . ?
N9 Fe1 N21 87.5(2) . . ?
N13 Fe1 N1 88.0(2) . . ?
N13 Fe1 N5 90.4(2) . . ?
N13 Fe1 N9 179.2(2) . . ?
N13 Fe1 N17 90.2(2) . . ?
N13 Fe1 N21 92.8(2) . . ?
N21 Fe1 N17 91.8(2) . . ?
N2 Fe2 N6 84.0(2) . . ?
N2 Fe2 N10 87.9(2) . . ?
N10 Fe2 N6 82.2(2) . . ?
N25 Fe2 N2 89.1(2) . . ?
N25 Fe2 N6 97.7(2) . . ?
N25 Fe2 N10 177.0(3) . . ?
N25 Fe2 N26 91.2(3) . . ?
N25 Fe2 N27 94.6(3) . . ?
N26 Fe2 N2 91.8(2) . . ?
N26 Fe2 N6 170.1(2) . . ?
N26 Fe2 N10 88.7(2) . . ?
N26 Fe2 N27 93.5(3) . . ?
N27 Fe2 N2 173.4(2) . . ?
N27 Fe2 N6 90.1(2) . . ?
N27 Fe2 N10 88.3(3) . . ?
N14 Fe3 S3 87.61(15) . 4_566 ?
N14 Fe3 N18 83.8(2) . . ?
N18 Fe3 S3 97.12(15) . 4_566 ?
N22 Fe3 S3 173.79(16) . 4_566 ?
N22 Fe3 N14 86.4(2) . . ?
N22 Fe3 N18 83.9(2) . . ?
N28 Fe3 S3 95.71(18) . 4_566 ?
N28 Fe3 N14 173.2(2) . . ?
N28 Fe3 N18 89.9(2) . . ?
N28 Fe3 N22 90.4(2) . . ?
N28 Fe3 N29 94.3(2) . . ?
N29 Fe3 S3 90.81(18) . 4_566 ?
N29 Fe3 N14 91.6(2) . . ?
N29 Fe3 N18 170.7(2) . . ?
N29 Fe3 N22 87.7(2) . . ?
C15 S3 Fe3 103.8(3) . 4_665 ?
N2 N1 Fe1 126.7(5) . . ?
C1 N1 Fe1 126.7(5) . . ?
C1 N1 N2 106.6(6) . . ?
N1 N2 Fe2 126.6(5) . . ?
C2 N2 Fe2 126.0(5) . . ?
C2 N2 N1 107.3(6) . . ?
C1 N3 N4 123.5(6) . . ?
C2 N3 N4 129.6(6) . . ?
C2 N3 C1 106.1(6) . . ?
N3 N4 H4A 112.2 . . ?
N3 N4 H4B 113.9 . . ?
H4A N4 H4B 110.1 . . ?
N6 N5 Fe1 124.1(4) . . ?
C3 N5 Fe1 129.2(4) . . ?
C3 N5 N6 106.6(5) . . ?
N5 N6 Fe2 128.6(4) . . ?
C4 N6 Fe2 123.5(5) . . ?
C4 N6 N5 107.5(5) . . ?
C3 N7 N8 130.1(6) . . ?
C3 N7 C4 106.5(6) . . ?
C4 N7 N8 123.3(5) . . ?
N7 N8 H8A 109.2 . . ?
N7 N8 H8B 112.1 . . ?
H8A N8 H8B 108.7 . . ?
N10 N9 Fe1 125.4(4) . . ?
C5 N9 Fe1 128.1(5) . . ?
C5 N9 N10 106.5(6) . . ?
N9 N10 Fe2 128.2(4) . . ?
C6 N10 Fe2 124.7(5) . . ?
C6 N10 N9 107.1(6) . . ?
C5 N11 N12 123.3(6) . . ?
C5 N11 C6 106.3(6) . . ?
C6 N11 N12 130.4(7) . . ?
N11 N12 H12A 106.9 . . ?
N11 N12 H12B 111.2 . . ?
H12A N12 H12B 109.1 . . ?
N14 N13 Fe1 126.2(4) . . ?
C7 N13 Fe1 127.2(5) . . ?
C7 N13 N14 106.6(5) . . ?
N13 N14 Fe3 126.7(4) . . ?
C8 N14 Fe3 127.1(4) . . ?
C8 N14 N13 106.2(5) . . ?
C7 N15 N16 128.6(6) . . ?
C7 N15 C8 106.1(6) . . ?
C8 N15 N16 125.3(6) . . ?
N15 N16 H16A 111.5 . . ?
N15 N16 H16B 112.3 . . ?
H16A N16 H16B 110.6 . . ?
N18 N17 Fe1 125.0(4) . . ?
C9 N17 Fe1 128.4(4) . . ?
C9 N17 N18 106.6(5) . . ?
N17 N18 Fe3 127.6(4) . . ?
C10 N18 Fe3 125.1(4) . . ?
C10 N18 N17 107.3(5) . . ?
C9 N19 N20 126.5(6) . . ?
C9 N19 C10 105.5(6) . . ?
C10 N19 N20 128.0(6) . . ?
N19 N20 H20A 104.9 . . ?
N19 N20 H20B 106.1 . . ?
H20A N20 H20B 105.5 . . ?
N22 N21 Fe1 126.3(4) . . ?
C11 N21 Fe1 126.3(4) . . ?
C11 N21 N22 107.4(5) . . ?
N21 N22 Fe3 127.1(4) . . ?
C12 N22 Fe3 125.0(5) . . ?
C12 N22 N21 107.7(6) . . ?
C11 N23 N24 129.9(6) . . ?
C11 N23 C12 106.0(6) . . ?
C12 N23 N24 124.0(5) . . ?
N23 N24 H24A 108.8 . . ?
N23 N24 H24B 109.7 . . ?
H24A N24 H24B 110.6 . . ?
C13 N25 Fe2 156.8(6) . . ?
C14 N26 Fe2 163.7(7) . . ?
C15 N27 Fe2 169.7(6) . . ?
C16 N28 Fe3 171.1(6) . . ?
C17 N29 Fe3 157.0(6) . . ?
N1 C1 N3 109.6(6) . . ?
N1 C1 H1 125.2 . . ?
N3 C1 H1 125.2 . . ?
N2 C2 N3 110.3(6) . . ?
N2 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
N5 C3 N7 109.5(6) . . ?
N5 C3 H3 125.2 . . ?
N7 C3 H3 125.2 . . ?
N6 C4 N7 109.8(6) . . ?
N6 C4 H4 125.1 . . ?
N7 C4 H4 125.1 . . ?
N9 C5 N11 110.1(6) . . ?
N9 C5 H5 124.9 . . ?
N11 C5 H5 124.9 . . ?
N10 C6 N11 110.0(7) . . ?
N10 C6 H6 125.0 . . ?
N11 C6 H6 125.0 . . ?
N13 C7 N15 109.9(6) . . ?
N13 C7 H7 125.1 . . ?
N15 C7 H7 125.1 . . ?
N14 C8 N15 111.2(6) . . ?
N14 C8 H8 124.4 . . ?
N15 C8 H8 124.4 . . ?
N17 C9 N19 110.6(6) . . ?
N17 C9 H9 124.7 . . ?
N19 C9 H9 124.7 . . ?
N18 C10 N19 110.0(6) . . ?
N18 C10 H10 125.0 . . ?
N19 C10 H10 125.0 . . ?
N21 C11 N23 109.4(6) . . ?
N21 C11 H11 125.3 . . ?
N23 C11 H11 125.3 . . ?
N22 C12 N23 109.5(6) . . ?
N22 C12 H12 125.3 . . ?
N23 C12 H12 125.3 . . ?
N25 C13 S1 179.4(8) . . ?
N26 C14 S2 177.9(7) . . ?
N27 C15 S3 178.7(7) . . ?
N28 C16 S4 178.5(8) . . ?
N29 C17 S5 176.7(7) . . ?
N30 C18 S6 169.9(13) . . ?

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 N2 Fe2 1.8(7) . . . . ?
Fe1 N1 N2 C2 177.9(5) . . . . ?
Fe1 N1 C1 N3 -178.1(4) . . . . ?
Fe1 N5 N6 Fe2 -4.7(8) . . . . ?
Fe1 N5 N6 C4 -176.6(5) . . . . ?
Fe1 N5 C3 N7 177.4(5) . . . . ?
Fe1 N9 N10 Fe2 -4.5(8) . . . . ?
Fe1 N9 N10 C6 176.3(6) . . . . ?
Fe1 N9 C5 N11 -177.4(5) . . . . ?
Fe1 N13 N14 Fe3 2.4(8) . . . . ?
Fe1 N13 N14 C8 -179.2(5) . . . . ?
Fe1 N13 C7 N15 179.1(5) . . . . ?
Fe1 N17 N18 Fe3 -1.0(7) . . . . ?
Fe1 N17 N18 C10 177.0(4) . . . . ?
Fe1 N17 C9 N19 -177.8(4) . . . . ?
Fe1 N21 N22 Fe3 4.7(8) . . . . ?
Fe1 N21 N22 C12 179.8(5) . . . . ?
Fe1 N21 C11 N23 -179.6(5) . . . . ?
Fe2 N2 C2 N3 176.2(4) . . . . ?
Fe2 N6 C4 N7 -174.2(5) . . . . ?
Fe2 N10 C6 N11 -177.5(5) . . . . ?
Fe3 N14 C8 N15 177.0(5) . . . . ?
Fe3 N18 C10 N19 179.6(4) . . . . ?
Fe3 N22 C12 N23 175.3(5) . . . . ?
N1 N2 C2 N3 0.1(8) . . . . ?
N2 N1 C1 N3 -0.5(7) . . . . ?
N4 N3 C1 N1 171.5(6) . . . . ?
N4 N3 C2 N2 -170.6(6) . . . . ?
N5 N6 C4 N7 -1.7(9) . . . . ?
N6 N5 C3 N7 -0.4(8) . . . . ?
N8 N7 C3 N5 -179.5(7) . . . . ?
N8 N7 C4 N6 -179.6(7) . . . . ?
N9 N10 C6 N11 1.8(10) . . . . ?
N10 N9 C5 N11 -0.3(8) . . . . ?
N12 N11 C5 N9 -179.8(8) . . . . ?
N12 N11 C6 N10 179.3(9) . . . . ?
N13 N14 C8 N15 -1.4(8) . . . . ?
N14 N13 C7 N15 -2.4(8) . . . . ?
N16 N15 C7 N13 -179.6(7) . . . . ?
N16 N15 C8 N14 -178.9(6) . . . . ?
N17 N18 C10 N19 1.5(7) . . . . ?
N18 N17 C9 N19 0.2(7) . . . . ?
N20 N19 C9 N17 -178.1(6) . . . . ?
N20 N19 C10 N18 177.4(6) . . . . ?
N21 N22 C12 N23 0.1(8) . . . . ?
N22 N21 C11 N23 0.8(8) . . . . ?
N24 N23 C11 N21 174.9(7) . . . . ?
N24 N23 C12 N22 -175.6(7) . . . . ?
C1 N1 N2 Fe2 -175.8(4) . . . . ?
C1 N1 N2 C2 0.2(7) . . . . ?
C1 N3 C2 N2 -0.4(8) . . . . ?
C2 N3 C1 N1 0.6(7) . . . . ?
C3 N5 N6 Fe2 173.2(5) . . . . ?
C3 N5 N6 C4 1.3(8) . . . . ?
C3 N7 C4 N6 1.5(9) . . . . ?
C4 N7 C3 N5 -0.7(9) . . . . ?
C5 N9 N10 Fe2 178.4(5) . . . . ?
C5 N9 N10 C6 -0.9(8) . . . . ?
C5 N11 C6 N10 -2.0(10) . . . . ?
C6 N11 C5 N9 1.4(9) . . . . ?
C7 N13 N14 Fe3 -176.0(5) . . . . ?
C7 N13 N14 C8 2.3(7) . . . . ?
C7 N15 C8 N14 -0.1(8) . . . . ?
C8 N15 C7 N13 1.6(8) . . . . ?
C9 N17 N18 Fe3 -179.1(4) . . . . ?
C9 N17 N18 C10 -1.1(7) . . . . ?
C9 N19 C10 N18 -1.4(7) . . . . ?
C10 N19 C9 N17 0.7(7) . . . . ?
C11 N21 N22 Fe3 -175.7(5) . . . . ?
C11 N21 N22 C12 -0.6(8) . . . . ?
C11 N23 C12 N22 0.4(9) . . . . ?
C12 N23 C11 N21 -0.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
