# 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 
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# Audit and citation data items may have been added by the CCDC. 
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data_et25_tamb
_database_code_depnum_ccdc_archive 'CCDC 1531430'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;
_audit_creation_date             2017-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        '[Fe(PM-PEA)2(NCSe)2]'
_chemical_formula_moiety         'C42 H28 Fe N6 Se2'
_chemical_formula_sum            'C42 H28 Fe N6 Se2'
_chemical_formula_weight         830.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7175(13)
_cell_length_b                   14.6860(13)
_cell_length_c                   16.9957(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.399(3)
_cell_angle_gamma                90
_cell_volume                     3916.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    299.67
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.658
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0494 before and 0.0413 after correction. The Ratio of minimum to maximum transmission is 0.9060. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59160
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.574
_diffrn_reflns_theta_min         1.298
_diffrn_ambient_temperature      299.67
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4952
_reflns_number_total             8154
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.035
_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)+(0.0729P)²+5.3700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1704
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_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
Se1 Se 0.55614(4) 0.57276(5) 0.61167(4) 0.0880(2) Uani 1 1 d . . . . .
Se2 Se 0.80799(4) 1.01222(5) 0.65776(3) 0.0849(2) Uani 1 1 d . . . . .
Fe1 Fe 0.70775(4) 0.79073(5) 0.45253(4) 0.0583(2) Uani 1 1 d . . . . .
N1 N 0.6602(3) 0.7077(4) 0.5370(3) 0.0811(13) Uani 1 1 d . . . . .
N2 N 0.8247(2) 0.7195(3) 0.4338(2) 0.0603(10) Uani 1 1 d . . . . .
N3 N 0.6752(2) 0.6913(3) 0.3565(2) 0.0541(9) Uani 1 1 d . . . . .
N4 N 0.7644(3) 0.8819(3) 0.5321(3) 0.0778(12) Uani 1 1 d . . . . .
N5 N 0.5867(2) 0.8607(3) 0.4316(2) 0.0623(10) Uani 1 1 d . . . . .
N6 N 0.7237(2) 0.8795(2) 0.34758(19) 0.0511(8) Uani 1 1 d . . . . .
C1 C 0.6197(3) 0.6561(4) 0.5670(3) 0.0589(11) Uani 1 1 d . . . . .
C2 C 0.8988(3) 0.7298(4) 0.4742(3) 0.0758(15) Uani 1 1 d . . . . .
H2 H 0.900220 0.764138 0.520259 0.091 Uiso 1 1 calc R . . . .
C3 C 0.9742(4) 0.6920(5) 0.4514(4) 0.0910(18) Uani 1 1 d . . . . .
H3 H 1.025055 0.701842 0.480965 0.109 Uiso 1 1 calc R . . . .
C4 C 0.9725(4) 0.6404(5) 0.3854(4) 0.0958(19) Uani 1 1 d . . . . .
H4 H 1.022303 0.614530 0.368623 0.115 Uiso 1 1 calc R . . . .
C5 C 0.8956(3) 0.6267(4) 0.3432(4) 0.0786(15) Uani 1 1 d . . . . .
H5 H 0.893115 0.591337 0.297751 0.094 Uiso 1 1 calc R . . . .
C6 C 0.8231(3) 0.6659(3) 0.3690(3) 0.0600(11) Uani 1 1 d . . . . .
C7 C 0.7388(3) 0.6533(3) 0.3300(3) 0.0607(12) Uani 1 1 d . . . . .
H7 H 0.732294 0.616988 0.285269 0.073 Uiso 1 1 calc R . . . .
C8 C 0.5251(3) 0.6595(4) 0.3611(3) 0.0698(14) Uani 1 1 d . . . . .
H8 H 0.533885 0.648840 0.414883 0.084 Uiso 1 1 calc R . . . .
C9 C 0.4445(3) 0.6534(4) 0.3260(3) 0.0750(14) Uani 1 1 d . . . . .
H9 H 0.399461 0.636976 0.356135 0.090 Uiso 1 1 calc R . . . .
C10 C 0.4290(3) 0.6713(4) 0.2470(3) 0.0671(13) Uani 1 1 d . . . . .
C11 C 0.4971(3) 0.6950(4) 0.2040(3) 0.0817(16) Uani 1 1 d . . . . .
H11 H 0.487998 0.708914 0.150830 0.098 Uiso 1 1 calc R . . . .
C12 C 0.5788(3) 0.6986(4) 0.2385(3) 0.0760(15) Uani 1 1 d . . . . .
H12 H 0.624323 0.712783 0.208149 0.091 Uiso 1 1 calc R . . . .
C13 C 0.5929(3) 0.6812(3) 0.3173(3) 0.0555(11) Uani 1 1 d . . . . .
C14 C 0.3429(4) 0.6623(4) 0.2081(3) 0.0757(14) Uani 1 1 d . . . . .
C15 C 0.2764(4) 0.6529(4) 0.1811(3) 0.0772(15) Uani 1 1 d . . . . .
C16 C 0.1199(4) 0.6510(5) 0.1908(4) 0.0989(19) Uani 1 1 d . . . . .
H16 H 0.127543 0.668647 0.243266 0.119 Uiso 1 1 calc R . . . .
C17 C 0.0382(4) 0.6353(5) 0.1570(5) 0.110(2) Uani 1 1 d . . . . .
H17 H -0.009095 0.644001 0.186428 0.132 Uiso 1 1 calc R . . . .
C18 C 0.0282(4) 0.6074(5) 0.0817(5) 0.099(2) Uani 1 1 d . . . . .
H18 H -0.026220 0.593546 0.060513 0.119 Uiso 1 1 calc R . . . .
C19 C 0.0944(4) 0.5993(5) 0.0365(4) 0.099(2) Uani 1 1 d . . . . .
H19 H 0.085528 0.583147 -0.016243 0.119 Uiso 1 1 calc R . . . .
C20 C 0.1760(3) 0.6148(5) 0.0681(4) 0.0887(17) Uani 1 1 d . . . . .
H20 H 0.222121 0.608202 0.036686 0.106 Uiso 1 1 calc R . . . .
C21 C 0.1895(3) 0.6400(4) 0.1455(4) 0.0747(14) Uani 1 1 d . . . . .
C22 C 0.7813(3) 0.9320(4) 0.5811(3) 0.0655(13) Uani 1 1 d . . . . .
C23 C 0.5187(4) 0.8533(5) 0.4742(4) 0.0915(18) Uani 1 1 d . . . . .
H23 H 0.523183 0.819011 0.520269 0.110 Uiso 1 1 calc R . . . .
C24 C 0.4419(4) 0.8944(6) 0.4530(5) 0.116(3) Uani 1 1 d . . . . .
H24 H 0.395861 0.887785 0.484479 0.139 Uiso 1 1 calc R . . . .
C25 C 0.4340(4) 0.9437(6) 0.3870(5) 0.113(2) Uani 1 1 d . . . . .
H25 H 0.382563 0.971563 0.371792 0.136 Uiso 1 1 calc R . . . .
C26 C 0.5037(3) 0.9525(5) 0.3418(4) 0.0907(18) Uani 1 1 d . . . . .
H26 H 0.499760 0.985696 0.295121 0.109 Uiso 1 1 calc R . . . .
C27 C 0.5786(3) 0.9118(3) 0.3669(3) 0.0619(12) Uani 1 1 d . . . . .
C28 C 0.6553(3) 0.9195(3) 0.3224(3) 0.0582(11) Uani 1 1 d . . . . .
H28 H 0.654190 0.953386 0.276167 0.070 Uiso 1 1 calc R . . . .
C29 C 0.8756(3) 0.8973(3) 0.3391(3) 0.0587(11) Uani 1 1 d . . . . .
H29 H 0.880765 0.904390 0.393532 0.070 Uiso 1 1 calc R . . . .
C30 C 0.9470(3) 0.9002(4) 0.2962(3) 0.0670(13) Uani 1 1 d . . . . .
H30 H 1.000083 0.910004 0.321814 0.080 Uiso 1 1 calc R . . . .
C31 C 0.9407(3) 0.8887(3) 0.2153(3) 0.0634(12) Uani 1 1 d . . . . .
C32 C 0.8611(3) 0.8744(4) 0.1787(3) 0.0746(15) Uani 1 1 d . . . . .
H32 H 0.855890 0.866619 0.124284 0.090 Uiso 1 1 calc R . . . .
C33 C 0.7893(3) 0.8713(4) 0.2213(3) 0.0681(14) Uani 1 1 d . . . . .
H33 H 0.736226 0.860761 0.195875 0.082 Uiso 1 1 calc R . . . .
C34 C 0.7964(3) 0.8839(3) 0.3015(2) 0.0508(10) Uani 1 1 d . . . . .
C35 C 1.0176(3) 0.8928(4) 0.1704(3) 0.0719(14) Uani 1 1 d . . . . .
C36 C 1.0786(3) 0.8991(4) 0.1387(3) 0.0753(14) Uani 1 1 d . . . . .
C37 C 1.2341(4) 0.8857(4) 0.1423(4) 0.0864(17) Uani 1 1 d . . . . .
H37 H 1.232201 0.859239 0.191855 0.104 Uiso 1 1 calc R . . . .
C38 C 1.3112(4) 0.8991(5) 0.1099(5) 0.110(2) Uani 1 1 d . . . . .
H38 H 1.361321 0.882763 0.138226 0.132 Uiso 1 1 calc R . . . .
C39 C 1.3147(4) 0.9361(5) 0.0367(5) 0.109(2) Uani 1 1 d . . . . .
H39 H 1.367021 0.943833 0.014717 0.131 Uiso 1 1 calc R . . . .
C40 C 1.2413(5) 0.9618(5) -0.0046(4) 0.110(2) Uani 1 1 d . . . . .
H40 H 1.244063 0.987411 -0.054417 0.132 Uiso 1 1 calc R . . . .
C41 C 1.1630(4) 0.9500(5) 0.0271(4) 0.0916(18) Uani 1 1 d . . . . .
H41 H 1.113270 0.967700 -0.001162 0.110 Uiso 1 1 calc R . . . .
C42 C 1.1594(3) 0.9115(4) 0.1012(3) 0.0735(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
Se1 C1 1.779(5) . ?
Se2 C22 1.788(6) . ?
Fe1 N1 2.058(5) . ?
Fe1 N2 2.156(4) . ?
Fe1 N3 2.227(4) . ?
Fe1 N4 2.067(5) . ?
Fe1 N5 2.173(4) . ?
Fe1 N6 2.235(4) . ?
N1 C1 1.129(6) . ?
N2 C2 1.325(6) . ?
N2 C6 1.352(6) . ?
N3 C7 1.252(6) . ?
N3 C13 1.427(5) . ?
N4 C22 1.130(6) . ?
N5 C23 1.330(6) . ?
N5 C27 1.331(6) . ?
N6 C28 1.276(5) . ?
N6 C34 1.425(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.353(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(7) . ?
C6 C7 1.458(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.371(7) . ?
C8 C13 1.373(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(7) . ?
C10 C11 1.377(7) . ?
C10 C14 1.476(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(6) . ?
C14 C15 1.125(7) . ?
C15 C21 1.473(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(9) . ?
C16 C21 1.384(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.344(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.335(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.334(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.366(7) . ?
C27 C28 1.465(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.374(6) . ?
C29 C34 1.380(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(7) . ?
C31 C32 1.379(7) . ?
C31 C35 1.468(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(6) . ?
C35 C36 1.131(6) . ?
C36 C42 1.465(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(8) . ?
C37 C42 1.383(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.363(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.367(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(8) . ?

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 N2 99.43(18) . . ?
N1 Fe1 N3 92.61(16) . . ?
N1 Fe1 N4 94.99(19) . . ?
N1 Fe1 N5 92.51(18) . . ?
N1 Fe1 N6 164.79(16) . . ?
N2 Fe1 N3 74.59(14) . . ?
N2 Fe1 N5 162.09(14) . . ?
N2 Fe1 N6 91.61(13) . . ?
N3 Fe1 N6 80.19(13) . . ?
N4 Fe1 N2 94.20(17) . . ?
N4 Fe1 N3 167.38(16) . . ?
N4 Fe1 N5 98.04(17) . . ?
N4 Fe1 N6 94.60(16) . . ?
N5 Fe1 N3 91.67(14) . . ?
N5 Fe1 N6 74.46(14) . . ?
C1 N1 Fe1 161.7(4) . . ?
C2 N2 Fe1 126.8(4) . . ?
C2 N2 C6 117.5(4) . . ?
C6 N2 Fe1 115.4(3) . . ?
C7 N3 Fe1 113.7(3) . . ?
C7 N3 C13 120.5(4) . . ?
C13 N3 Fe1 124.9(3) . . ?
C22 N4 Fe1 167.6(4) . . ?
C23 N5 Fe1 126.6(4) . . ?
C23 N5 C27 117.1(5) . . ?
C27 N5 Fe1 116.2(3) . . ?
C28 N6 Fe1 113.8(3) . . ?
C28 N6 C34 118.9(4) . . ?
C34 N6 Fe1 126.6(3) . . ?
N1 C1 Se1 178.3(5) . . ?
N2 C2 H2 118.4 . . ?
N2 C2 C3 123.3(5) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(6) . . ?
C6 C5 H5 120.3 . . ?
N2 C6 C5 121.9(5) . . ?
N2 C6 C7 114.6(4) . . ?
C5 C6 C7 123.5(5) . . ?
N3 C7 C6 120.3(4) . . ?
N3 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C13 120.4(4) . . ?
C13 C8 H8 119.8 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 C14 121.7(5) . . ?
C11 C10 C14 120.5(5) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 N3 118.8(4) . . ?
C12 C13 N3 121.8(4) . . ?
C12 C13 C8 119.2(4) . . ?
C15 C14 C10 176.9(6) . . ?
C14 C15 C21 179.7(8) . . ?
C17 C16 H16 120.3 . . ?
C21 C16 H16 120.3 . . ?
C21 C16 C17 119.4(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(6) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(7) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C15 120.1(6) . . ?
C20 C21 C15 121.0(5) . . ?
C20 C21 C16 118.9(5) . . ?
N4 C22 Se2 179.5(5) . . ?
N5 C23 H23 118.6 . . ?
N5 C23 C24 122.8(6) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(6) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(6) . . ?
C27 C26 H26 120.6 . . ?
N5 C27 C26 122.9(5) . . ?
N5 C27 C28 115.4(4) . . ?
C26 C27 C28 121.7(5) . . ?
N6 C28 C27 119.6(4) . . ?
N6 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C34 120.1(4) . . ?
C34 C29 H29 120.0 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C35 120.0(4) . . ?
C32 C31 C30 118.5(4) . . ?
C32 C31 C35 121.6(5) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(5) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 N6 118.9(4) . . ?
C33 C34 N6 121.3(4) . . ?
C33 C34 C29 119.8(4) . . ?
C36 C35 C31 176.3(6) . . ?
C35 C36 C42 176.5(6) . . ?
C38 C37 H37 119.9 . . ?
C38 C37 C42 120.1(6) . . ?
C42 C37 H37 119.9 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(6) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(6) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(6) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(6) . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C36 118.6(5) . . ?
C37 C42 C41 119.4(5) . . ?
C41 C42 C36 122.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -169.9(4) . . . . ?
Fe1 N2 C6 C5 170.6(4) . . . . ?
Fe1 N2 C6 C7 -9.7(5) . . . . ?
Fe1 N3 C7 C6 8.6(6) . . . . ?
Fe1 N3 C13 C8 -59.1(6) . . . . ?
Fe1 N3 C13 C12 116.4(5) . . . . ?
Fe1 N5 C23 C24 -174.5(5) . . . . ?
Fe1 N5 C27 C26 173.4(4) . . . . ?
Fe1 N5 C27 C28 -4.9(5) . . . . ?
Fe1 N6 C28 C27 6.0(5) . . . . ?
Fe1 N6 C34 C29 -51.9(5) . . . . ?
Fe1 N6 C34 C33 125.4(4) . . . . ?
N2 C2 C3 C4 -1.3(10) . . . . ?
N2 C6 C7 N3 0.5(7) . . . . ?
N5 C23 C24 C25 0.2(12) . . . . ?
N5 C27 C28 N6 -1.0(7) . . . . ?
C2 N2 C6 C5 -3.1(7) . . . . ?
C2 N2 C6 C7 176.6(4) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C4 C5 C6 N2 1.6(8) . . . . ?
C4 C5 C6 C7 -178.1(5) . . . . ?
C5 C6 C7 N3 -179.8(5) . . . . ?
C6 N2 C2 C3 3.0(8) . . . . ?
C7 N3 C13 C8 132.4(5) . . . . ?
C7 N3 C13 C12 -52.1(7) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C8 C9 C10 C14 178.2(5) . . . . ?
C9 C8 C13 N3 177.0(5) . . . . ?
C9 C8 C13 C12 1.3(8) . . . . ?
C9 C10 C11 C12 1.6(9) . . . . ?
C10 C11 C12 C13 -2.1(9) . . . . ?
C11 C12 C13 N3 -174.9(5) . . . . ?
C11 C12 C13 C8 0.6(8) . . . . ?
C13 N3 C7 C6 178.3(4) . . . . ?
C13 C8 C9 C10 -1.8(9) . . . . ?
C14 C10 C11 C12 -176.2(5) . . . . ?
C16 C17 C18 C19 -3.9(12) . . . . ?
C17 C16 C21 C15 -177.6(6) . . . . ?
C17 C16 C21 C20 0.7(10) . . . . ?
C17 C18 C19 C20 3.5(11) . . . . ?
C18 C19 C20 C21 -1.0(11) . . . . ?
C19 C20 C21 C15 177.2(6) . . . . ?
C19 C20 C21 C16 -1.1(10) . . . . ?
C21 C16 C17 C18 1.7(11) . . . . ?
C23 N5 C27 C26 -2.8(8) . . . . ?
C23 N5 C27 C28 178.9(5) . . . . ?
C23 C24 C25 C26 -0.3(12) . . . . ?
C24 C25 C26 C27 -1.0(11) . . . . ?
C25 C26 C27 N5 2.7(9) . . . . ?
C25 C26 C27 C28 -179.1(6) . . . . ?
C26 C27 C28 N6 -179.3(5) . . . . ?
C27 N5 C23 C24 1.3(9) . . . . ?
C28 N6 C34 C29 138.6(5) . . . . ?
C28 N6 C34 C33 -44.0(6) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C29 C30 C31 C35 179.5(5) . . . . ?
C30 C29 C34 N6 178.9(4) . . . . ?
C30 C29 C34 C33 1.5(7) . . . . ?
C30 C31 C32 C33 -0.1(8) . . . . ?
C31 C32 C33 C34 0.8(9) . . . . ?
C32 C33 C34 N6 -178.9(5) . . . . ?
C32 C33 C34 C29 -1.5(8) . . . . ?
C34 N6 C28 C27 176.8(4) . . . . ?
C34 C29 C30 C31 -0.8(8) . . . . ?
C35 C31 C32 C33 -179.5(5) . . . . ?
C37 C38 C39 C40 1.2(12) . . . . ?
C38 C37 C42 C36 -177.9(6) . . . . ?
C38 C37 C42 C41 0.7(10) . . . . ?
C38 C39 C40 C41 -0.5(13) . . . . ?
C39 C40 C41 C42 -0.2(11) . . . . ?
C40 C41 C42 C36 178.6(6) . . . . ?
C40 C41 C42 C37 0.1(10) . . . . ?
C42 C37 C38 C39 -1.3(11) . . . . ?

_olex2_submission_original_sample_id MMET10E
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1531464'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;
_audit_creation_date             2017-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        '[Fe(PM-PEA)2(NCSe)2]'
_chemical_formula_moiety         'C42 H28 Fe N6 Se2'
_chemical_formula_sum            'C42 H28 Fe N6 Se2'
_chemical_formula_weight         830.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.444(5)
_cell_length_b                   14.705(4)
_cell_length_c                   17.595(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3737.2(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8684
_cell_measurement_temperature    230.0
_cell_measurement_theta_max      23.254
_cell_measurement_theta_min      3.349
_shelx_estimated_absorpt_T_max   0.624
_shelx_estimated_absorpt_T_min   0.459
_exptl_absorpt_coefficient_mu    2.390
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.7501.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.218
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20908
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        23.254
_diffrn_reflns_theta_max         23.254
_diffrn_reflns_theta_min         3.349
_diffrn_ambient_temperature      230.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Brucker Kappa CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1559
_reflns_number_total             2533
_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       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+22.6855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_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
Se1 Se 0.27908(6) 0.51409(6) -0.13953(5) 0.0598(4) Uani 1 1 d . . . . .
Fe1 Fe 0.250000 0.750000 0.05062(8) 0.0378(4) Uani 1 2 d S T P . .
N1 N 0.2860(4) 0.6635(5) -0.0278(4) 0.0494(17) Uani 1 1 d . . . . .
N2 N 0.1296(4) 0.6864(4) 0.0550(3) 0.0425(16) Uani 1 1 d . . . . .
N3 N 0.2763(4) 0.6629(4) 0.1335(3) 0.0366(14) Uani 1 1 d . . . . .
C1 C 0.2832(5) 0.6048(6) -0.0717(4) 0.0443(19) Uani 1 1 d . . . . .
C2 C 0.0563(6) 0.6990(6) 0.0083(5) 0.060(2) Uani 1 1 d . . . . .
H2 H 0.060595 0.742031 -0.031082 0.072 Uiso 1 1 calc R . . . .
C3 C -0.0238(6) 0.6508(7) 0.0169(6) 0.074(3) Uani 1 1 d . . . . .
H3 H -0.073496 0.660515 -0.016718 0.089 Uiso 1 1 calc R . . . .
C4 C -0.0321(6) 0.5882(7) 0.0745(7) 0.079(3) Uani 1 1 d . . . . .
H4 H -0.087610 0.555688 0.081063 0.095 Uiso 1 1 calc R . . . .
C5 C 0.0421(6) 0.5734(6) 0.1230(5) 0.067(3) Uani 1 1 d . . . . .
H5 H 0.038184 0.530673 0.162586 0.080 Uiso 1 1 calc R . . . .
C6 C 0.1216(5) 0.6231(6) 0.1114(4) 0.049(2) Uani 1 1 d . . . . .
C7 C 0.2074(5) 0.6141(5) 0.1540(4) 0.048(2) Uani 1 1 d . . . . .
H7 H 0.211998 0.573826 0.195256 0.057 Uiso 1 1 calc R . . . .
C8 C 0.4425(6) 0.6410(6) 0.1331(5) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.439516 0.631774 0.080268 0.071 Uiso 1 1 calc R . . . .
C9 C 0.5261(6) 0.6380(6) 0.1699(5) 0.063(2) Uani 1 1 d . . . . .
H9 H 0.580635 0.628650 0.141845 0.075 Uiso 1 1 calc R . . . .
C10 C 0.5312(5) 0.6485(5) 0.2485(5) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.4513(6) 0.6648(6) 0.2881(5) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.453856 0.672690 0.341106 0.078 Uiso 1 1 calc R . . . .
C12 C 0.3664(5) 0.6699(6) 0.2511(4) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.312140 0.681666 0.278950 0.066 Uiso 1 1 calc R . . . .
C13 C 0.3619(5) 0.6579(5) 0.1745(4) 0.0457(19) Uani 1 1 d . . . . .
C14 C 0.6220(6) 0.6421(6) 0.2880(5) 0.056(2) Uani 1 1 d . . . . .
C15 C 0.6921(6) 0.6328(6) 0.3148(5) 0.057(2) Uani 1 1 d . . . . .
C16 C 0.8625(6) 0.6206(6) 0.3023(5) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.856438 0.630545 0.249743 0.079 Uiso 1 1 calc R . . . .
C17 C 0.9487(7) 0.6072(7) 0.3335(6) 0.075(3) Uani 1 1 d . . . . .
H17 H 1.001329 0.608229 0.302036 0.090 Uiso 1 1 calc R . . . .
C18 C 0.9587(6) 0.5927(7) 0.4090(6) 0.071(3) Uani 1 1 d . . . . .
H18 H 1.018136 0.584981 0.429712 0.085 Uiso 1 1 calc R . . . .
C19 C 0.8848(6) 0.5893(7) 0.4539(5) 0.078(3) Uani 1 1 d . . . . .
H19 H 0.892356 0.577487 0.506043 0.093 Uiso 1 1 calc R . . . .
C20 C 0.7972(6) 0.6029(7) 0.4247(5) 0.069(3) Uani 1 1 d . . . . .
H20 H 0.745643 0.601006 0.457339 0.083 Uiso 1 1 calc R . . . .
C21 C 0.7844(5) 0.6193(5) 0.3482(5) 0.051(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
Se1 C1 1.791(9) . ?
Fe1 N1 1.948(7) . ?
Fe1 N1 1.948(7) 2_565 ?
Fe1 N2 1.976(6) 2_565 ?
Fe1 N2 1.976(6) . ?
Fe1 N3 1.977(6) . ?
Fe1 N3 1.977(6) 2_565 ?
N1 C1 1.159(9) . ?
N2 C2 1.354(9) . ?
N2 C6 1.365(9) . ?
N3 C7 1.279(9) . ?
N3 C13 1.434(9) . ?
C2 H2 0.9400 . ?
C2 C3 1.365(12) . ?
C3 H3 0.9400 . ?
C3 C4 1.376(13) . ?
C4 H4 0.9400 . ?
C4 C5 1.386(13) . ?
C5 H5 0.9400 . ?
C5 C6 1.377(11) . ?
C6 C7 1.453(10) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C8 C9 1.371(11) . ?
C8 C13 1.395(11) . ?
C9 H9 0.9400 . ?
C9 C10 1.392(11) . ?
C10 C11 1.370(11) . ?
C10 C14 1.489(12) . ?
C11 H11 0.9400 . ?
C11 C12 1.390(10) . ?
C12 H12 0.9400 . ?
C12 C13 1.361(10) . ?
C14 C15 1.124(10) . ?
C15 C21 1.471(12) . ?
C16 H16 0.9400 . ?
C16 C17 1.375(12) . ?
C16 C21 1.387(11) . ?
C17 H17 0.9400 . ?
C17 C18 1.353(13) . ?
C18 H18 0.9400 . ?
C18 C19 1.329(12) . ?
C19 H19 0.9400 . ?
C19 C20 1.381(11) . ?
C20 H20 0.9400 . ?
C20 C21 1.380(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 89.7(4) . 2_565 ?
N1 Fe1 N2 87.3(2) 2_565 2_565 ?
N1 Fe1 N2 95.9(3) 2_565 . ?
N1 Fe1 N2 95.9(3) . 2_565 ?
N1 Fe1 N2 87.3(3) . . ?
N1 Fe1 N3 92.8(2) 2_565 2_565 ?
N1 Fe1 N3 175.4(2) 2_565 . ?
N1 Fe1 N3 92.8(2) . . ?
N1 Fe1 N3 175.4(2) . 2_565 ?
N2 Fe1 N2 175.5(3) 2_565 . ?
N2 Fe1 N3 80.4(2) 2_565 2_565 ?
N2 Fe1 N3 80.4(2) . . ?
N2 Fe1 N3 96.3(2) 2_565 . ?
N2 Fe1 N3 96.3(2) . 2_565 ?
N3 Fe1 N3 85.0(3) 2_565 . ?
C1 N1 Fe1 161.7(6) . . ?
C2 N2 Fe1 126.9(6) . . ?
C2 N2 C6 117.9(7) . . ?
C6 N2 Fe1 115.2(5) . . ?
C7 N3 Fe1 115.0(5) . . ?
C7 N3 C13 120.1(6) . . ?
C13 N3 Fe1 124.7(5) . . ?
N1 C1 Se1 179.9(8) . . ?
N2 C2 H2 119.2 . . ?
N2 C2 C3 121.7(8) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(9) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.1(8) . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C5 122.7(7) . . ?
N2 C6 C7 111.3(6) . . ?
C5 C6 C7 125.9(8) . . ?
N3 C7 C6 117.8(7) . . ?
N3 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C13 119.6(7) . . ?
C13 C8 H8 120.2 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(8) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C14 120.2(8) . . ?
C11 C10 C9 118.7(7) . . ?
C11 C10 C14 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(7) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(8) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 N3 117.8(7) . . ?
C12 C13 N3 122.2(7) . . ?
C12 C13 C8 120.0(7) . . ?
C15 C14 C10 175.5(9) . . ?
C14 C15 C21 178.6(10) . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C21 120.1(8) . . ?
C21 C16 H16 120.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(9) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(8) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(9) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(8) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C15 120.1(8) . . ?
C20 C21 C15 122.3(8) . . ?
C20 C21 C16 117.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -180.0(7) . . . . ?
Fe1 N2 C6 C5 179.2(7) . . . . ?
Fe1 N2 C6 C7 -2.6(8) . . . . ?
Fe1 N3 C7 C6 4.4(9) . . . . ?
Fe1 N3 C13 C8 -59.0(9) . . . . ?
Fe1 N3 C13 C12 120.4(7) . . . . ?
N2 C2 C3 C4 0.7(14) . . . . ?
N2 C6 C7 N3 -1.2(10) . . . . ?
C2 N2 C6 C5 -1.1(12) . . . . ?
C2 N2 C6 C7 177.0(7) . . . . ?
C2 C3 C4 C5 -1.1(15) . . . . ?
C3 C4 C5 C6 0.4(14) . . . . ?
C4 C5 C6 N2 0.7(13) . . . . ?
C4 C5 C6 C7 -177.1(8) . . . . ?
C5 C6 C7 N3 176.9(8) . . . . ?
C6 N2 C2 C3 0.4(12) . . . . ?
C7 N3 C13 C8 127.2(8) . . . . ?
C7 N3 C13 C12 -53.4(11) . . . . ?
C8 C9 C10 C11 -2.0(14) . . . . ?
C8 C9 C10 C14 178.1(8) . . . . ?
C9 C8 C13 N3 178.4(8) . . . . ?
C9 C8 C13 C12 -1.0(13) . . . . ?
C9 C10 C11 C12 0.7(13) . . . . ?
C10 C11 C12 C13 0.5(13) . . . . ?
C11 C12 C13 N3 -179.7(7) . . . . ?
C11 C12 C13 C8 -0.3(13) . . . . ?
C13 N3 C7 C6 178.8(6) . . . . ?
C13 C8 C9 C10 2.2(14) . . . . ?
C14 C10 C11 C12 -179.4(8) . . . . ?
C16 C17 C18 C19 1.4(17) . . . . ?
C17 C16 C21 C15 -179.5(8) . . . . ?
C17 C16 C21 C20 -1.0(13) . . . . ?
C17 C18 C19 C20 -1.7(17) . . . . ?
C18 C19 C20 C21 0.8(16) . . . . ?
C19 C20 C21 C15 179.1(9) . . . . ?
C19 C20 C21 C16 0.6(14) . . . . ?
C21 C16 C17 C18 0.0(15) . . . . ?

_olex2_submission_original_sample_id 'MMET10E '
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This compound is a spin-crossover complex. 
After the spin-crossover, the crystal is damaged and doesn't diffract after d=0.9
;
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.943 Note
RESPONSE: This compound is a spin-crossover complex. 
After the spin-crossover, the crystal is damaged and doesn't diffract after d=0.9
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_preparation       ', Magnetic properties'
