#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:57:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179872 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/68/7016899.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7016899
loop_
_publ_author_name
'Ross, Tamsyn M.'
'Moubaraki, Boujemaa'
'Wallwork, Kia S.'
'Batten, Stuart R.'
'Murray, Keith S.'
_publ_section_title
;
 A temperature-dependent order-disorder and crystallographic phase
 transition in a 0D Fe(ii) spin crossover compound and its non-spin
 crossover Co(ii) isomorph.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10147
_journal_page_last               10155
_journal_paper_doi               10.1039/c1dt10961h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C44 H56 Fe N18 Se2'
_chemical_formula_sum            'C44 H56 Fe N18 Se2'
_chemical_formula_weight         1050.84
_chemical_name_common            '[Fe(II)(NCSe)2(DDE)2]'
_chemical_name_systematic
;
[Fe(II)(NCSe)2(DDE)2]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.854(4)
_cell_length_b                   13.895(3)
_cell_length_c                   17.276(4)
_cell_measurement_reflns_used    46562
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.10
_cell_volume                     5002.2(19)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46562
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  0.9151
_exptl_absorpt_correction_T_min  0.8399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         46562
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                29166
_reflns_number_total             46562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10961h.txt
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7016899
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Se2 Se 0.653599(13) 0.703793(16) 0.824984(16) 0.03821(8) Uani 1 1 d .
Fe2 Fe 0.5000 0.44731(3) 0.7500 0.01640(11) Uani 1 2 d S
Se1 Se 1.154148(13) 1.212137(16) 0.678702(16) 0.03570(8) Uani 1 1 d .
Fe1 Fe 1.0000 0.96192(3) 0.7500 0.01650(11) Uani 1 2 d S
N11 N 0.53535(8) 0.44627(11) 0.64416(10) 0.0167(4) Uani 1 1 d .
N18 N 0.52463(9) -0.05435(12) 0.65381(10) 0.0258(5) Uani 1 1 d .
N16 N 0.51808(8) 0.11102(11) 0.64432(10) 0.0209(4) Uani 1 1 d .
N4 N 0.96751(8) 0.95948(11) 0.63961(9) 0.0159(4) Uani 1 1 d .
N1 N 1.06169(9) 1.06259(11) 0.72415(10) 0.0206(4) Uani 1 1 d .
N7 N 0.89841(9) 0.70155(11) 0.61478(10) 0.0204(4) Uani 1 1 d .
N14 N 0.61436(9) 0.20206(12) 0.62563(10) 0.0215(4) Uani 1 1 d .
N3 N 0.99128(8) 0.79405(11) 0.63276(9) 0.0168(4) Uani 1 1 d .
N8 N 1.00770(10) 0.46216(12) 0.65288(10) 0.0266(5) Uani 1 1 d .
C9 C 0.90774(11) 0.95764(16) 0.49117(13) 0.0250(6) Uani 1 1 d .
H9 H 0.8866 0.9568 0.4415 0.030 Uiso 1 1 calc R
C6 C 1.05656(10) 0.80269(13) 0.66171(13) 0.0168(5) Uani 1 1 d .
N10 N 0.56129(9) 0.54803(11) 0.78347(10) 0.0199(4) Uani 1 1 d .
C25 C 0.58464(11) 0.53358(15) 0.54135(13) 0.0238(6) Uani 1 1 d .
H25 H 0.5989 0.5933 0.5216 0.029 Uiso 1 1 calc R
N13 N 0.43641(8) 0.35012(11) 0.70950(10) 0.0153(4) Uani 1 1 d .
C1 C 1.09763(11) 1.12203(14) 0.70731(12) 0.0204(5) Uani 1 1 d .
N2 N 1.06698(8) 0.86764(11) 0.71971(10) 0.0157(4) Uani 1 1 d .
C24 C 0.55498(10) 0.52968(14) 0.61074(12) 0.0194(5) Uani 1 1 d .
H18 H 0.5477 0.5884 0.6371 0.023 Uiso 1 1 calc R
C12 C 0.96151(11) 0.70167(14) 0.63036(12) 0.0194(5) Uani 1 1 d .
C11 C 0.94625(10) 1.04192(14) 0.60357(13) 0.0207(5) Uani 1 1 d .
H11 H 0.9525 1.1013 0.6300 0.025 Uiso 1 1 calc R
C10 C 0.91639(11) 1.04343(16) 0.53144(13) 0.0230(6) Uani 1 1 d .
H10 H 0.9018 1.1025 0.5093 0.028 Uiso 1 1 calc R
C8 C 0.93044(10) 0.87358(15) 0.52476(12) 0.0197(5) Uani 1 1 d .
H8 H 0.9252 0.8140 0.4983 0.024 Uiso 1 1 calc R
C34 C 0.55135(11) 0.19184(14) 0.63410(12) 0.0192(5) Uani 1 1 d .
N5 N 1.00070(9) 0.62798(11) 0.64567(10) 0.0217(4) Uani 1 1 d .
C32 C 0.32662(11) 0.29387(15) 0.70350(12) 0.0268(6) Uani 1 1 d .
H32 H 0.2839 0.3003 0.7201 0.032 Uiso 1 1 calc R
C2 C 1.12910(11) 0.87683(15) 0.74774(13) 0.0216(5) Uani 1 1 d .
H2 H 1.1378 0.9229 0.7874 0.026 Uiso 1 1 calc R
C26 C 0.59353(11) 0.44865(15) 0.50019(13) 0.0252(6) Uani 1 1 d .
H26 H 0.6144 0.4492 0.4523 0.030 Uiso 1 1 calc R
C29 C 0.45024(11) 0.28092(14) 0.65745(12) 0.0187(5) Uani 1 1 d .
C23 C 0.59741(11) 0.60930(14) 0.79948(13) 0.0205(5) Uani 1 1 d .
C3 C 1.17952(11) 0.82381(15) 0.72214(13) 0.0257(6) Uani 1 1 d .
H3 H 1.2213 0.8312 0.7452 0.031 Uiso 1 1 calc R
C27 C 0.57127(10) 0.36378(15) 0.53080(13) 0.0220(6) Uani 1 1 d .
H27 H 0.5759 0.3049 0.5036 0.026 Uiso 1 1 calc R
C7 C 0.96121(10) 0.87684(14) 0.59829(13) 0.0176(5) Uani 1 1 d .
N12 N 0.51557(8) 0.27892(11) 0.63331(10) 0.0177(4) Uani 1 1 d .
N9 N 0.80844(10) 0.60314(12) 0.60392(11) 0.0299(5) Uani 1 1 d .
N17 N 0.71202(9) 0.12205(13) 0.62792(11) 0.0291(5) Uani 1 1 d .
C31 C 0.34208(11) 0.22179(15) 0.65196(13) 0.0265(6) Uani 1 1 d .
H31 H 0.3107 0.1765 0.6341 0.032 Uiso 1 1 calc R
C28 C 0.54205(10) 0.36516(14) 0.60188(13) 0.0178(5) Uani 1 1 d .
N15 N 0.62070(9) 0.03008(12) 0.64480(10) 0.0249(5) Uani 1 1 d .
C5 C 1.10591(11) 0.74962(15) 0.63089(13) 0.0250(6) Uani 1 1 d .
H5 H 1.0971 0.7070 0.5888 0.030 Uiso 1 1 calc R
C37 C 0.74461(12) 0.21289(16) 0.61125(14) 0.0327(6) Uani 1 1 d .
H37A H 0.7865 0.2141 0.6402 0.039 Uiso 1 1 calc R
H37B H 0.7186 0.2669 0.6303 0.039 Uiso 1 1 calc R
C33 C 0.37392(11) 0.35599(15) 0.73028(13) 0.0233(6) Uani 1 1 d .
H33 H 0.3625 0.4056 0.7650 0.028 Uiso 1 1 calc R
C22 C 0.74806(13) 0.70657(19) 0.50938(15) 0.0486(8) Uani 1 1 d .
H22B H 0.7294 0.6484 0.4857 0.073 Uiso 1 1 calc R
H22C H 0.7864 0.7252 0.4819 0.073 Uiso 1 1 calc R
H22A H 0.7166 0.7589 0.5060 0.073 Uiso 1 1 calc R
C4 C 1.16815(11) 0.75881(15) 0.66163(13) 0.0277(6) Uani 1 1 d .
H4 H 1.2021 0.7217 0.6419 0.033 Uiso 1 1 calc R
C30 C 0.40443(11) 0.21740(15) 0.62709(13) 0.0230(5) Uani 1 1 d .
H30 H 0.4158 0.1712 0.5895 0.028 Uiso 1 1 calc R
C38 C 0.75570(14) 0.22830(18) 0.52617(15) 0.0512(8) Uani 1 1 d .
H38A H 0.7144 0.2275 0.4970 0.077 Uiso 1 1 calc R
H38C H 0.7831 0.1768 0.5073 0.077 Uiso 1 1 calc R
H38B H 0.7767 0.2906 0.5190 0.077 Uiso 1 1 calc R
N6 N 0.90639(9) 0.52837(11) 0.62882(10) 0.0239(5) Uani 1 1 d .
C42 C 0.57699(13) -0.19000(16) 0.58364(14) 0.0425(7) Uani 1 1 d .
H42A H 0.6027 -0.1449 0.5541 0.064 Uiso 1 1 calc R
H42C H 0.5370 -0.2045 0.5542 0.064 Uiso 1 1 calc R
H42B H 0.6013 -0.2496 0.5928 0.064 Uiso 1 1 calc R
C44 C 0.42574(13) -0.05472(16) 0.56478(14) 0.0419(7) Uani 1 1 d .
H44B H 0.4393 -0.1120 0.5366 0.063 Uiso 1 1 calc R
H44A H 0.4411 0.0031 0.5388 0.063 Uiso 1 1 calc R
H44C H 0.3788 -0.0532 0.5657 0.063 Uiso 1 1 calc R
C18 C 0.96418(15) 0.33206(16) 0.56397(15) 0.0571(9) Uani 1 1 d U
H18C H 1.0032 0.3355 0.5343 0.086 Uiso 1 1 calc R
H18B H 0.9313 0.3742 0.5401 0.086 Uiso 1 1 calc R
H18A H 0.9484 0.2656 0.5641 0.086 Uiso 1 1 calc R
C40 C 0.74947(14) -0.02883(19) 0.56474(16) 0.0573(8) Uani 1 1 d U
H40A H 0.7641 0.0085 0.5206 0.086 Uiso 1 1 calc R
H40C H 0.7055 -0.0510 0.5538 0.086 Uiso 1 1 calc R
H40B H 0.7777 -0.0845 0.5734 0.086 Uiso 1 1 calc R
C35 C 0.64723(11) 0.11696(15) 0.63330(12) 0.0221(5) Uani 1 1 d .
C41 C 0.56129(12) -0.14466(14) 0.66136(14) 0.0337(7) Uani 1 1 d .
H41A H 0.5363 -0.1914 0.6913 0.040 Uiso 1 1 calc R
H41B H 0.6019 -0.1318 0.6912 0.040 Uiso 1 1 calc R
C43 C 0.45412(11) -0.05798(15) 0.64817(14) 0.0291(6) Uani 1 1 d .
H43B H 0.4369 -0.0030 0.6774 0.035 Uiso 1 1 calc R
H43A H 0.4396 -0.1178 0.6732 0.035 Uiso 1 1 calc R
C15 C 1.07763(12) 0.47106(16) 0.66697(14) 0.0340(6) Uani 1 1 d .
H15A H 1.0925 0.4183 0.7018 0.041 Uiso 1 1 calc R
H15B H 1.0868 0.5327 0.6939 0.041 Uiso 1 1 calc R
C17 C 0.97924(13) 0.36472(15) 0.64755(14) 0.0363(7) Uani 1 1 d .
H17B H 0.9391 0.3639 0.6764 0.044 Uiso 1 1 calc R
H17A H 1.0093 0.3182 0.6728 0.044 Uiso 1 1 calc R
C39 C 0.75132(12) 0.03383(17) 0.63651(16) 0.0464(8) Uani 1 1 d U
H39A H 0.7359 -0.0042 0.6805 0.056 Uiso 1 1 calc R
H39B H 0.7964 0.0524 0.6491 0.056 Uiso 1 1 calc R
C13 C 0.97018(12) 0.54106(15) 0.64206(12) 0.0231(6) Uani 1 1 d .
C14 C 0.87281(12) 0.61067(15) 0.61604(13) 0.0228(5) Uani 1 1 d .
C21 C 0.76641(11) 0.68678(15) 0.59408(14) 0.0293(6) Uani 1 1 d .
H21B H 0.7884 0.7440 0.6166 0.035 Uiso 1 1 calc R
H21A H 0.7269 0.6759 0.6229 0.035 Uiso 1 1 calc R
C16 C 1.11568(14) 0.46758(19) 0.59304(15) 0.0542(8) Uani 1 1 d U
H16A H 1.1003 0.5182 0.5574 0.081 Uiso 1 1 calc R
H16C H 1.1098 0.4046 0.5682 0.081 Uiso 1 1 calc R
H16B H 1.1613 0.4777 0.6061 0.081 Uiso 1 1 calc R
C36 C 0.55616(12) 0.03089(14) 0.64757(12) 0.0220(5) Uani 1 1 d .
C19 C 0.77726(13) 0.50794(17) 0.60518(15) 0.0439(7) Uani 1 1 d U
H19A H 0.8059 0.4590 0.5833 0.053 Uiso 1 1 calc R
H19B H 0.7370 0.5095 0.5730 0.053 Uiso 1 1 calc R
C20 C 0.76260(15) 0.4810(2) 0.68792(17) 0.0693(10) Uani 1 1 d U
H20A H 0.7369 0.5320 0.7107 0.104 Uiso 1 1 calc R
H20C H 0.8029 0.4733 0.7184 0.104 Uiso 1 1 calc R
H20B H 0.7386 0.4204 0.6879 0.104 Uiso 1 1 calc R
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'
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'
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
N10 Fe2 N10 89.28(10) . 2_656
N10 Fe2 N11 89.70(7) . 2_656
N10 Fe2 N11 90.89(7) 2_656 2_656
N10 Fe2 N11 90.89(7) . .
N10 Fe2 N11 89.70(7) 2_656 .
N11 Fe2 N11 179.17(9) 2_656 .
N10 Fe2 N13 176.13(7) . .
N10 Fe2 N13 87.89(7) 2_656 .
N11 Fe2 N13 92.98(7) 2_656 .
N11 Fe2 N13 86.46(7) . .
N10 Fe2 N13 87.89(7) . 2_656
N10 Fe2 N13 176.13(7) 2_656 2_656
N11 Fe2 N13 86.46(7) 2_656 2_656
N11 Fe2 N13 92.98(7) . 2_656
N13 Fe2 N13 95.05(9) . 2_656
N1 Fe1 N1 89.14(10) 2_756 .
N1 Fe1 N4 89.76(7) 2_756 2_756
N1 Fe1 N4 91.62(7) . 2_756
N1 Fe1 N4 91.62(7) 2_756 .
N1 Fe1 N4 89.76(7) . .
N4 Fe1 N4 178.05(9) 2_756 .
N1 Fe1 N2 86.37(7) 2_756 2_756
N1 Fe1 N2 175.40(7) . 2_756
N4 Fe1 N2 87.33(7) 2_756 2_756
N4 Fe1 N2 91.39(7) . 2_756
N1 Fe1 N2 175.40(7) 2_756 .
N1 Fe1 N2 86.37(7) . .
N4 Fe1 N2 91.39(7) 2_756 .
N4 Fe1 N2 87.33(7) . .
N2 Fe1 N2 98.13(9) 2_756 .
C28 N11 C24 116.10(18) . .
C28 N11 Fe2 123.33(14) . .
C24 N11 Fe2 120.56(14) . .
C36 N18 C43 120.63(19) . .
C36 N18 C41 119.86(19) . .
C43 N18 C41 119.40(18) . .
C34 N16 C36 112.73(18) . .
C7 N4 C11 116.49(19) . .
C7 N4 Fe1 122.62(14) . .
C11 N4 Fe1 120.75(14) . .
C1 N1 Fe1 178.59(18) . .
C12 N7 C14 112.31(19) . .
C34 N14 C35 112.84(18) . .
C12 N3 C7 121.94(17) . .
C12 N3 C6 119.40(17) . .
C7 N3 C6 118.18(16) . .
C13 N8 C15 121.12(19) . .
C13 N8 C17 120.2(2) . .
C15 N8 C17 118.61(18) . .
C8 C9 C10 118.7(2) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N2 C6 C5 122.4(2) . .
N2 C6 N3 115.72(18) . .
C5 C6 N3 121.89(19) . .
C23 N10 Fe2 176.58(17) . .
C24 C25 C26 119.1(2) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C29 N13 C33 116.49(18) . .
C29 N13 Fe2 123.77(15) . .
C33 N13 Fe2 119.57(14) . .
N1 C1 Se1 178.3(2) . .
C6 N2 C2 116.34(18) . .
C6 N2 Fe1 122.31(14) . .
C2 N2 Fe1 120.44(14) . .
N11 C24 C25 123.81(19) . .
N11 C24 H18 118.1 . .
C25 C24 H18 118.1 . .
N5 C12 N7 129.3(2) . .
N5 C12 N3 115.07(19) . .
N7 C12 N3 115.62(19) . .
N4 C11 C10 123.6(2) . .
N4 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
C11 C10 C9 119.2(2) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C9 C8 C7 119.4(2) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
N16 C34 N14 128.5(2) . .
N16 C34 N12 116.23(19) . .
N14 C34 N12 115.27(18) . .
C12 N5 C13 112.96(19) . .
C33 C32 C31 119.2(2) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C3 C2 N2 124.2(2) . .
C3 C2 H2 117.9 . .
N2 C2 H2 117.9 . .
C27 C26 C25 118.3(2) . .
C27 C26 H26 120.8 . .
C25 C26 H26 120.8 . .
N13 C29 C30 122.7(2) . .
N13 C29 N12 115.71(19) . .
C30 C29 N12 121.53(19) . .
N10 C23 Se2 179.6(2) . .
C2 C3 C4 118.7(2) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C26 C27 C28 119.4(2) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
N4 C7 C8 122.43(19) . .
N4 C7 N3 115.49(19) . .
C8 C7 N3 121.99(19) . .
C34 N12 C28 120.33(17) . .
C34 N12 C29 121.04(17) . .
C28 N12 C29 118.41(16) . .
C14 N9 C21 122.88(19) . .
C14 N9 C19 120.1(2) . .
C21 N9 C19 116.89(19) . .
C35 N17 C37 121.82(19) . .
C35 N17 C39 119.89(19) . .
C37 N17 C39 118.27(19) . .
C32 C31 C30 118.4(2) . .
C32 C31 H31 120.8 . .
C30 C31 H31 120.8 . .
N11 C28 C27 123.06(19) . .
N11 C28 N12 116.23(19) . .
C27 C28 N12 120.69(18) . .
C35 N15 C36 114.47(18) . .
C6 C5 C4 120.0(2) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
N17 C37 C38 113.7(2) . .
N17 C37 H37A 108.8 . .
C38 C37 H37A 108.8 . .
N17 C37 H37B 108.8 . .
C38 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
N13 C33 C32 123.5(2) . .
N13 C33 H33 118.3 . .
C32 C33 H33 118.3 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C22 H22A 109.5 . .
H22B C22 H22A 109.5 . .
H22C C22 H22A 109.5 . .
C5 C4 C3 118.4(2) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
C31 C30 C29 119.7(2) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C37 C38 H38A 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
H38C C38 H38B 109.5 . .
C13 N6 C14 114.60(19) . .
C41 C42 H42A 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
H42C C42 H42B 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44A 109.5 . .
H44B C44 H44A 109.5 . .
C43 C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
C17 C18 H18C 109.5 . .
C17 C18 H18B 109.5 . .
H18C C18 H18B 109.5 . .
C17 C18 H18A 109.5 . .
H18C C18 H18A 109.5 . .
H18B C18 H18A 109.5 . .
C39 C40 H40A 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
H40C C40 H40B 109.5 . .
N15 C35 N17 118.2(2) . .
N15 C35 N14 125.5(2) . .
N17 C35 N14 116.3(2) . .
N18 C41 C42 113.65(19) . .
N18 C41 H41A 108.8 . .
C42 C41 H41A 108.8 . .
N18 C41 H41B 108.8 . .
C42 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
N18 C43 C44 114.1(2) . .
N18 C43 H43B 108.7 . .
C44 C43 H43B 108.7 . .
N18 C43 H43A 108.7 . .
C44 C43 H43A 108.7 . .
H43B C43 H43A 107.6 . .
N8 C15 C16 113.7(2) . .
N8 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
N8 C15 H15B 108.8 . .
C16 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
N8 C17 C18 113.34(19) . .
N8 C17 H17B 108.9 . .
C18 C17 H17B 108.9 . .
N8 C17 H17A 108.9 . .
C18 C17 H17A 108.9 . .
H17B C17 H17A 107.7 . .
N17 C39 C40 113.5(2) . .
N17 C39 H39A 108.9 . .
C40 C39 H39A 108.9 . .
N17 C39 H39B 108.9 . .
C40 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
N6 C13 N8 118.5(2) . .
N6 C13 N5 125.2(2) . .
N8 C13 N5 116.3(2) . .
N6 C14 N9 117.6(2) . .
N6 C14 N7 125.5(2) . .
N9 C14 N7 116.9(2) . .
N9 C21 C22 112.5(2) . .
N9 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
N9 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
H21B C21 H21A 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
H16C C16 H16B 109.5 . .
N15 C36 N18 118.8(2) . .
N15 C36 N16 125.74(19) . .
N18 C36 N16 115.5(2) . .
N9 C19 C20 109.9(2) . .
N9 C19 H19A 109.7 . .
C20 C19 H19A 109.7 . .
N9 C19 H19B 109.7 . .
C20 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
C19 C20 H20A 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
H20C C20 H20B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se2 C23 1.803(2) .
Fe2 N10 1.9670(19) .
Fe2 N10 1.9670(18) 2_656
Fe2 N11 1.9981(18) 2_656
Fe2 N11 1.9981(18) .
Fe2 N13 1.9999(17) .
Fe2 N13 1.9999(17) 2_656
Se1 C1 1.802(2) .
Fe1 N1 1.9636(18) 2_756
Fe1 N1 1.9636(18) .
Fe1 N4 1.9992(17) 2_756
Fe1 N4 1.9992(17) .
Fe1 N2 1.9995(17) 2_756
Fe1 N2 1.9995(17) .
N11 C28 1.353(2) .
N11 C24 1.365(2) .
N18 C36 1.361(2) .
N18 C43 1.471(3) .
N18 C41 1.473(3) .
N16 C34 1.335(2) .
N16 C36 1.367(2) .
N4 C7 1.356(2) .
N4 C11 1.369(2) .
N1 C1 1.160(2) .
N7 C12 1.333(3) .
N7 C14 1.371(2) .
N14 C34 1.336(3) .
N14 C35 1.371(2) .
N3 C12 1.426(2) .
N3 C7 1.429(2) .
N3 C6 1.437(3) .
N8 C13 1.356(2) .
N8 C15 1.474(3) .
N8 C17 1.480(3) .
C9 C8 1.380(3) .
C9 C10 1.388(3) .
C9 H9 0.9500 .
C6 N2 1.360(2) .
C6 C5 1.389(3) .
N10 C23 1.163(2) .
C25 C24 1.371(3) .
C25 C26 1.394(3) .
C25 H25 0.9500 .
N13 C29 1.355(2) .
N13 C33 1.368(3) .
N2 C2 1.371(3) .
C24 H18 0.9500 .
C12 N5 1.330(2) .
C11 C10 1.371(3) .
C11 H11 0.9500 .
C10 H10 0.9500 .
C8 C7 1.401(3) .
C8 H8 0.9500 .
C34 N12 1.421(2) .
N5 C13 1.365(3) .
C32 C33 1.377(3) .
C32 C31 1.386(3) .
C32 H32 0.9500 .
C2 C3 1.371(3) .
C2 H2 0.9500 .
C26 C27 1.380(3) .
C26 H26 0.9500 .
C29 C30 1.388(3) .
C29 N12 1.440(3) .
C3 C4 1.395(3) .
C3 H3 0.9500 .
C27 C28 1.392(3) .
C27 H27 0.9500 .
N12 C28 1.435(2) .
N9 C14 1.355(3) .
N9 C21 1.462(3) .
N9 C19 1.475(3) .
N17 C35 1.360(3) .
N17 C37 1.467(3) .
N17 C39 1.479(3) .
C31 C30 1.387(3) .
C31 H31 0.9500 .
N15 C35 1.346(2) .
N15 C36 1.349(3) .
C5 C4 1.389(3) .
C5 H5 0.9500 .
C37 C38 1.512(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C33 H33 0.9500 .
C22 C21 1.523(3) .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C22 H22A 0.9800 .
C4 H4 0.9500 .
C30 H30 0.9500 .
C38 H38A 0.9800 .
C38 H38C 0.9800 .
C38 H38B 0.9800 .
N6 C13 1.352(3) .
N6 C14 1.354(3) .
C42 C41 1.530(3) .
C42 H42A 0.9800 .
C42 H42C 0.9800 .
C42 H42B 0.9800 .
C44 C43 1.537(3) .
C44 H44B 0.9800 .
C44 H44A 0.9800 .
C44 H44C 0.9800 .
C18 C17 1.534(3) .
C18 H18C 0.9800 .
C18 H18B 0.9800 .
C18 H18A 0.9800 .
C40 C39 1.514(3) .
C40 H40A 0.9800 .
C40 H40C 0.9800 .
C40 H40B 0.9800 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C43 H43B 0.9900 .
C43 H43A 0.9900 .
C15 C16 1.530(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C17 H17B 0.9900 .
C17 H17A 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C21 H21B 0.9900 .
C21 H21A 0.9900 .
C16 H16A 0.9800 .
C16 H16C 0.9800 .
C16 H16B 0.9800 .
C19 C20 1.520(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20C 0.9800 .
C20 H20B 0.9800 .
