#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/00/4330093.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_4330093
loop_
_publ_author_name
'Worku A. Gobeze'
'Victoria A. Milway'
'Juan Olguín'
'Guy N. L. Jameson'
'Sally Brooker'
_publ_section_title
;
 Nine Diiron(II) Complexes of Three Bis-tetradentate Pyrimidine Based
 Ligands with NCE (E = S, Se, BH3) Coligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9056
_journal_page_last               9065
_journal_paper_doi               10.1021/ic3012052
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C42.7 H40.8 Fe2 N12 O0.7 Se4'
_chemical_formula_weight         1160.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.353(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3377(5)
_cell_length_b                   24.7012(13)
_cell_length_c                   19.9340(10)
_cell_measurement_reflns_used    5291
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      22.08
_cell_measurement_theta_min      2.35
_cell_volume                     4560.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.1037
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48205
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    3.877
_exptl_absorpt_correction_T_max  0.6978
_exptl_absorpt_correction_T_min  0.3359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             2298
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.266
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.134
_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     570
_refine_ls_number_reflns         8696
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0779P)²+8.0432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                4724
_reflns_number_total             8696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3012052_si_001_5.cif
_cod_data_source_block           wag596
_cod_original_formula_sum        'C42.70 H40.80 Fe2 N12 O0.70 Se4'
_cod_database_code               4330093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.06780(10) 0.48266(4) 0.20729(5) 0.0318(3) Uani 1 1 d . . .
Fe2 Fe 0.39071(11) 0.71299(4) 0.33515(6) 0.0317(3) Uani 1 1 d . . .
C1 C 0.0897(7) 0.6035(3) 0.1669(4) 0.0340(18) Uani 1 1 d . . .
C2 C 0.1689(8) 0.6482(3) 0.1516(4) 0.0382(19) Uani 1 1 d . . .
H2 H 0.1483 0.6663 0.1094 0.046 Uiso 1 1 calc R . .
C3 C 0.2777(8) 0.6654(3) 0.1991(4) 0.0361(19) Uani 1 1 d . . .
N11 N 0.1160(6) 0.5784(2) 0.2282(3) 0.0299(14) Uani 1 1 d . . .
N15 N 0.3005(6) 0.6432(2) 0.2616(3) 0.0307(14) Uani 1 1 d . . .
C4 C 0.2189(7) 0.5998(3) 0.2734(4) 0.0265(16) Uani 1 1 d . . .
C5 C 0.2396(8) 0.5759(3) 0.3416(4) 0.0286(17) Uani 1 1 d . . .
C6 C 0.1202(8) 0.5552(3) 0.3692(4) 0.0336(18) Uani 1 1 d . . .
H6 H 0.0268 0.5566 0.3440 0.040 Uiso 1 1 calc R . .
C7 C 0.1385(10) 0.5327(3) 0.4333(4) 0.049(2) Uani 1 1 d . . .
H7 H 0.0580 0.5179 0.4517 0.059 Uiso 1 1 calc R . .
C8 C 0.2740(11) 0.5317(3) 0.4704(4) 0.049(2) Uani 1 1 d . . .
H8 H 0.2858 0.5169 0.5148 0.059 Uiso 1 1 calc R . .
C9 C 0.3909(10) 0.5518(3) 0.4442(4) 0.043(2) Uani 1 1 d . . .
H9 H 0.4835 0.5506 0.4702 0.052 Uiso 1 1 calc R . .
C10 C 0.3756(8) 0.5739(3) 0.3798(4) 0.0318(18) Uani 1 1 d . . .
H10 H 0.4576 0.5876 0.3617 0.038 Uiso 1 1 calc R . .
C11 C -0.0209(8) 0.5789(3) 0.1147(4) 0.041(2) Uani 1 1 d . . .
H11A H -0.0936 0.6067 0.0984 0.050 Uiso 1 1 calc R . .
H11B H 0.0267 0.5669 0.0756 0.050 Uiso 1 1 calc R . .
N12 N -0.0942(6) 0.5322(2) 0.1418(3) 0.0394(16) Uani 1 1 d . . .
N13 N 0.0073(7) 0.4106(2) 0.1464(3) 0.0390(16) Uani 1 1 d . . .
C12 C -0.1727(10) 0.5018(3) 0.0839(5) 0.059(3) Uani 1 1 d . . .
H12A H -0.2549 0.5244 0.0639 0.071 Uiso 1 1 calc R . .
H12B H -0.1068 0.4977 0.0490 0.071 Uiso 1 1 calc R . .
C13 C -0.2291(12) 0.4478(4) 0.0975(6) 0.088(4) Uani 1 1 d . . .
H13A H -0.3070 0.4380 0.0611 0.105 Uiso 1 1 calc R . .
H13B H -0.2709 0.4487 0.1407 0.105 Uiso 1 1 calc R . .
C14 C -0.1064(13) 0.4039(4) 0.1017(6) 0.085(4) Uani 1 1 d . . .
C15 C -0.1327(13) 0.3582(4) 0.0614(5) 0.084(4) Uani 1 1 d . . .
H15 H -0.2155 0.3562 0.0284 0.101 Uiso 1 1 calc R . .
C16 C -0.0385(11) 0.3170(4) 0.0700(5) 0.057(3) Uani 1 1 d . . .
H16 H -0.0533 0.2849 0.0438 0.069 Uiso 1 1 calc R . .
C17 C 0.0755(13) 0.3225(4) 0.1162(6) 0.088(4) Uani 1 1 d . . .
H17 H 0.1442 0.2940 0.1238 0.105 Uiso 1 1 calc R . .
C18 C 0.0946(11) 0.3698(4) 0.1536(5) 0.068(3) Uani 1 1 d . . .
H18 H 0.1773 0.3725 0.1866 0.082 Uiso 1 1 calc R . .
C22 C -0.2000(8) 0.5530(3) 0.1868(4) 0.042(2) Uani 1 1 d . . .
H22A H -0.1614 0.5867 0.2091 0.050 Uiso 1 1 calc R . .
H22B H -0.2920 0.5620 0.1586 0.050 Uiso 1 1 calc R . .
N14 N -0.1204(6) 0.4794(2) 0.2611(3) 0.0362(15) Uani 1 1 d . . .
C24 C -0.2295(8) 0.5131(3) 0.2400(4) 0.0369(19) Uani 1 1 d . . .
C25 C -0.3577(9) 0.5128(3) 0.2663(5) 0.048(2) Uani 1 1 d . . .
H25 H -0.4329 0.5372 0.2501 0.058 Uiso 1 1 calc R . .
C26 C -0.3754(9) 0.4760(4) 0.3172(5) 0.055(3) Uani 1 1 d . . .
H26 H -0.4629 0.4754 0.3368 0.065 Uiso 1 1 calc R . .
C27 C -0.2665(9) 0.4405(3) 0.3392(4) 0.047(2) Uani 1 1 d . . .
H27 H -0.2777 0.4146 0.3734 0.057 Uiso 1 1 calc R . .
C28 C -0.1385(9) 0.4435(3) 0.3098(4) 0.041(2) Uani 1 1 d . . .
H28 H -0.0619 0.4193 0.3249 0.049 Uiso 1 1 calc R . .
N16 N 0.4876(6) 0.7239(2) 0.2385(3) 0.0378(16) Uani 1 1 d . . .
C31 C 0.3740(8) 0.7116(3) 0.1829(4) 0.041(2) Uani 1 1 d . . .
H31A H 0.4191 0.7022 0.1421 0.049 Uiso 1 1 calc R . .
H31B H 0.3141 0.7443 0.1724 0.049 Uiso 1 1 calc R . .
C32 C 0.6088(8) 0.6822(3) 0.2399(4) 0.0355(19) Uani 1 1 d . . .
H32A H 0.5671 0.6464 0.2263 0.043 Uiso 1 1 calc R . .
H32B H 0.6748 0.6927 0.2070 0.043 Uiso 1 1 calc R . .
C34 C 0.6921(8) 0.6781(3) 0.3090(4) 0.0309(17) Uani 1 1 d . . .
C35 C 0.8402(8) 0.6728(3) 0.3200(4) 0.0349(19) Uani 1 1 d . . .
H35 H 0.8954 0.6734 0.2831 0.042 Uiso 1 1 calc R . .
C36 C 0.9058(9) 0.6668(3) 0.3844(5) 0.048(2) Uani 1 1 d . . .
H36 H 1.0080 0.6639 0.3930 0.057 Uiso 1 1 calc R . .
C37 C 0.8245(9) 0.6648(3) 0.4369(4) 0.048(2) Uani 1 1 d . . .
H37 H 0.8687 0.6589 0.4819 0.057 Uiso 1 1 calc R . .
C38 C 0.6768(8) 0.6718(3) 0.4230(4) 0.0382(19) Uani 1 1 d . . .
H38 H 0.6203 0.6712 0.4594 0.046 Uiso 1 1 calc R . .
N17 N 0.6109(6) 0.6792(2) 0.3605(3) 0.0276(14) Uani 1 1 d . . .
C42 C 0.5520(9) 0.7775(3) 0.2286(4) 0.044(2) Uani 1 1 d . . .
H42A H 0.5618 0.7824 0.1801 0.053 Uiso 1 1 calc R . .
H42B H 0.6499 0.7790 0.2544 0.053 Uiso 1 1 calc R . .
C43 C 0.4591(9) 0.8241(3) 0.2522(5) 0.057(3) Uani 1 1 d . . .
H43A H 0.4778 0.8576 0.2275 0.069 Uiso 1 1 calc R . .
H43B H 0.3556 0.8150 0.2409 0.069 Uiso 1 1 calc R . .
N18 N 0.4744(8) 0.7938(2) 0.3677(4) 0.052(2) Uani 1 1 d . . .
C44 C 0.4909(9) 0.8339(3) 0.3256(5) 0.051(2) Uani 1 1 d . . .
C45 C 0.5379(12) 0.8846(4) 0.3502(6) 0.080(3) Uani 1 1 d . . .
H45 H 0.5450 0.9135 0.3195 0.096 Uiso 1 1 calc R . .
C46 C 0.5743(15) 0.8932(4) 0.4191(7) 0.108(5) Uani 1 1 d U . .
H46 H 0.6060 0.9278 0.4356 0.130 Uiso 1 1 calc R . .
C47 C 0.5638(14) 0.8503(4) 0.4635(7) 0.098(4) Uani 1 1 d . . .
H47 H 0.5930 0.8541 0.5107 0.117 Uiso 1 1 calc R . .
C48 C 0.5088(11) 0.8016(4) 0.4361(6) 0.073(3) Uani 1 1 d . . .
H48 H 0.4944 0.7727 0.4659 0.087 Uiso 1 1 calc R . .
N50 N 0.2323(7) 0.4981(3) 0.1459(4) 0.0451(17) Uani 1 1 d . . .
C50 C 0.3151(8) 0.5228(3) 0.1205(4) 0.0347(18) Uani 1 1 d . . .
Se50 Se 0.43370(9) 0.56391(4) 0.07846(5) 0.0555(3) Uani 1 1 d . . .
N60 N 0.2006(7) 0.4454(2) 0.2844(3) 0.0360(15) Uani 1 1 d . . .
C60 C 0.2589(7) 0.4218(3) 0.3293(4) 0.0286(17) Uani 1 1 d . . .
Se60 Se 0.35219(10) 0.38513(3) 0.39796(4) 0.0477(3) Uani 1 1 d . . .
N70 N 0.1902(7) 0.7476(3) 0.2968(4) 0.053(2) Uani 1 1 d . A .
C70 C 0.0983(8) 0.7637(3) 0.2563(5) 0.060(3) Uani 1 1 d D . .
Se70 Se -0.0372(2) 0.80089(7) 0.20321(11) 0.0422(5) Uani 0.70 1 d PD A 1
Se71 Se -0.0375(6) 0.7793(3) 0.1867(3) 0.136(4) Uani 0.30 1 d PDU A 2
N80 N 0.3273(7) 0.6929(2) 0.4270(4) 0.0390(16) Uani 1 1 d . . .
C80 C 0.2751(7) 0.6925(3) 0.4762(4) 0.0361(19) Uani 1 1 d D . .
Se80 Se 0.18832(9) 0.69250(3) 0.55149(4) 0.0445(3) Uani 1 1 d D . .
O90 O -0.1714(9) 0.6968(3) 0.1139(5) 0.053(2) Uani 0.70 1 d P B 1
H90 H -0.1227 0.7150 0.1443 0.064 Uiso 0.70 1 calc PR B 1
C90 C -0.207(2) 0.7267(7) 0.0626(9) 0.101(6) Uani 0.70 1 d P B 1
H90A H -0.3039 0.7415 0.0646 0.122 Uiso 0.70 1 calc PR B 1
H90B H -0.2076 0.7051 0.0213 0.122 Uiso 0.70 1 calc PR B 1
H90C H -0.1378 0.7564 0.0623 0.122 Uiso 0.70 1 calc PR B 1
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'
O O 0.0106 0.0060 '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_publ_flag
N60 Fe1 N50 95.7(3) y
N60 Fe1 N14 93.6(2) y
N50 Fe1 N14 169.6(3) y
N60 Fe1 N13 98.0(2) y
N50 Fe1 N13 88.9(2) y
N14 Fe1 N13 94.4(2) y
N60 Fe1 N12 167.8(2) y
N50 Fe1 N12 92.9(2) y
N14 Fe1 N12 77.2(2) y
N13 Fe1 N12 90.8(2) y
N60 Fe1 N11 103.0(2) y
N50 Fe1 N11 78.0(2) y
N14 Fe1 N11 95.4(2) y
N13 Fe1 N11 156.2(2) y
N12 Fe1 N11 70.4(2) y
N80 Fe2 N70 94.4(3) y
N80 Fe2 N18 95.1(3) y
N70 Fe2 N18 90.3(3) y
N80 Fe2 N17 94.1(2) y
N70 Fe2 N17 171.5(3) y
N18 Fe2 N17 89.4(2) y
N80 Fe2 N16 170.4(2) y
N70 Fe2 N16 94.4(3) y
N18 Fe2 N16 88.7(3) y
N17 Fe2 N16 77.1(2) y
N80 Fe2 N15 104.9(2) y
N70 Fe2 N15 80.9(2) y
N18 Fe2 N15 158.7(3) y
N17 Fe2 N15 96.5(2) y
N16 Fe2 N15 72.8(2) y
N11 C1 C2 121.3(7) ?
N11 C1 C11 117.8(6) ?
C2 C1 C11 120.8(7) ?
C3 C2 C1 117.8(7) ?
N15 C3 C2 121.9(7) ?
N15 C3 C31 118.3(6) ?
C2 C3 C31 119.8(7) ?
C4 N11 C1 117.0(6) ?
C4 N11 Fe1 126.9(4) ?
C1 N11 Fe1 106.3(4) ?
C4 N15 C3 117.1(6) ?
C4 N15 Fe2 129.7(5) ?
C3 N15 Fe2 106.2(4) ?
N11 C4 N15 124.6(6) ?
N11 C4 C5 117.5(6) ?
N15 C4 C5 117.9(6) ?
C10 C5 C6 119.0(7) ?
C10 C5 C4 121.5(6) ?
C6 C5 C4 119.5(6) ?
C7 C6 C5 120.0(7) ?
C6 C7 C8 119.9(8) ?
C9 C8 C7 120.7(8) ?
C8 C9 C10 120.4(8) ?
C9 C10 C5 119.9(7) ?
N12 C11 C1 112.0(6) ?
C11 N12 C12 108.4(6) ?
C11 N12 C22 108.8(6) ?
C12 N12 C22 109.8(6) ?
C11 N12 Fe1 109.3(4) ?
C12 N12 Fe1 113.9(5) ?
C22 N12 Fe1 106.5(4) ?
C18 N13 C14 115.2(7) ?
C18 N13 Fe1 117.2(6) ?
C14 N13 Fe1 127.6(6) ?
C13 C12 N12 117.8(8) ?
C12 C13 C14 111.0(9) ?
N13 C14 C15 124.3(9) ?
N13 C14 C13 118.3(8) ?
C15 C14 C13 117.1(10) ?
C16 C15 C14 118.6(10) ?
C17 C16 C15 117.8(9) ?
C16 C17 C18 119.8(9) ?
N13 C18 C17 124.2(9) ?
C24 C22 N12 113.0(6) ?
C24 N14 C28 118.4(7) ?
C24 N14 Fe1 116.9(5) ?
C28 N14 Fe1 124.4(5) ?
N14 C24 C25 123.0(8) ?
N14 C24 C22 115.3(7) ?
C25 C24 C22 121.6(7) ?
C24 C25 C26 118.4(8) ?
C27 C26 C25 120.0(8) ?
C26 C27 C28 118.1(8) ?
N14 C28 C27 122.0(8) ?
C31 N16 C42 110.7(6) ?
C31 N16 C32 109.8(6) ?
C42 N16 C32 107.1(6) ?
C31 N16 Fe2 106.9(4) ?
C42 N16 Fe2 115.8(5) ?
C32 N16 Fe2 106.4(4) ?
N16 C31 C3 112.8(6) ?
C34 C32 N16 111.0(6) ?
N17 C34 C35 122.0(7) ?
N17 C34 C32 114.9(6) ?
C35 C34 C32 123.1(7) ?
C36 C35 C34 118.9(8) ?
C35 C36 C37 119.9(7) ?
C36 C37 C38 118.6(8) ?
N17 C38 C37 122.3(8) ?
C38 N17 C34 118.1(6) ?
C38 N17 Fe2 124.7(5) ?
C34 N17 Fe2 115.4(5) ?
N16 C42 C43 111.9(6) ?
C44 C43 C42 111.9(7) ?
C44 N18 C48 119.5(8) ?
C44 N18 Fe2 123.8(6) ?
C48 N18 Fe2 116.7(6) ?
N18 C44 C45 120.5(9) ?
N18 C44 C43 118.8(7) ?
C45 C44 C43 120.7(9) ?
C46 C45 C44 120.8(10) ?
C45 C46 C47 119.0(10) ?
C48 C47 C46 117.3(12) ?
N18 C48 C47 122.7(10) ?
C50 N50 Fe1 158.0(6) ?
N50 C50 Se50 176.1(7) ?
C60 N60 Fe1 171.4(6) ?
N60 C60 Se60 178.9(7) ?
C70 N70 Fe2 157.8(7) ?
N70 C70 Se70 168.6(9) ?
N70 C70 Se71 171.1(9) ?
Se70 C70 Se71 20.1(2) ?
C80 N80 Fe2 164.5(6) ?
N80 C80 Se80 178.2(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N60 2.063(7) y
Fe1 N50 2.118(7) y
Fe1 N14 2.173(6) y
Fe1 N13 2.188(6) y
Fe1 N12 2.233(6) y
Fe1 N11 2.433(6) y
Fe2 N80 2.056(7) y
Fe2 N70 2.110(7) y
Fe2 N18 2.210(7) y
Fe2 N17 2.216(6) y
Fe2 N16 2.248(6) y
Fe2 N15 2.349(6) y
C1 N11 1.366(9) ?
C1 C2 1.383(10) ?
C1 C11 1.498(10) ?
C2 C3 1.365(10) ?
C3 N15 1.353(9) ?
C3 C31 1.513(10) ?
N11 C4 1.339(8) ?
N15 C4 1.353(8) ?
C4 C5 1.471(10) ?
C5 C10 1.397(9) ?
C5 C6 1.402(10) ?
C6 C7 1.382(10) ?
C7 C8 1.383(12) ?
C8 C9 1.363(12) ?
C9 C10 1.385(10) ?
C11 N12 1.478(9) ?
N12 C12 1.489(10) ?
N12 C22 1.508(9) ?
N13 C18 1.291(10) ?
N13 C14 1.305(11) ?
C12 C13 1.471(13) ?
C13 C14 1.572(14) ?
C14 C15 1.390(13) ?
C15 C16 1.342(13) ?
C16 C17 1.323(13) ?
C17 C18 1.386(12) ?
C22 C24 1.499(11) ?
N14 C24 1.341(9) ?
N14 C28 1.344(9) ?
C24 C25 1.366(10) ?
C25 C26 1.387(12) ?
C26 C27 1.372(12) ?
C27 C28 1.398(11) ?
N16 C31 1.464(9) ?
N16 C42 1.478(9) ?
N16 C32 1.527(9) ?
C32 C34 1.496(10) ?
C34 N17 1.352(9) ?
C34 C35 1.379(10) ?
C35 C36 1.358(11) ?
C36 C37 1.372(11) ?
C37 C38 1.382(11) ?
C38 N17 1.331(9) ?
C42 C43 1.551(11) ?
C43 C44 1.476(12) ?
N18 C44 1.321(10) ?
N18 C48 1.374(12) ?
C44 C45 1.394(12) ?
C45 C46 1.388(15) ?
C46 C47 1.392(15) ?
C47 C48 1.391(13) ?
N50 C50 1.151(9) ?
C50 Se50 1.788(9) ?
N60 C60 1.146(9) ?
C60 Se60 1.775(8) ?
N70 C70 1.171(9) ?
C70 Se70 1.794(7) ?
C70 Se71 1.796(7) ?
N80 C80 1.150(8) ?
C80 Se80 1.795(7) ?
O90 C90 1.270(18) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O90 H90 Se70 0.84 2.50 3.283(9) 154.4
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
N11 C1 C2 C3 2.0(11)
C11 C1 C2 C3 -173.6(7)
C1 C2 C3 N15 -5.9(11)
C1 C2 C3 C31 175.8(7)
C2 C1 N11 C4 1.8(10)
C11 C1 N11 C4 177.6(6)
C2 C1 N11 Fe1 -146.5(6)
C11 C1 N11 Fe1 29.3(7)
N60 Fe1 N11 C4 8.2(6)
N50 Fe1 N11 C4 -85.0(6)
N14 Fe1 N11 C4 103.2(6)
N13 Fe1 N11 C4 -142.9(6)
N12 Fe1 N11 C4 177.5(6)
N60 Fe1 N11 C1 152.4(4)
N50 Fe1 N11 C1 59.2(5)
N14 Fe1 N11 C1 -112.6(4)
N13 Fe1 N11 C1 1.2(8)
N12 Fe1 N11 C1 -38.3(4)
C2 C3 N15 C4 5.6(10)
C31 C3 N15 C4 -176.0(6)
C2 C3 N15 Fe2 -147.8(6)
C31 C3 N15 Fe2 30.5(8)
N80 Fe2 N15 C4 2.8(6)
N70 Fe2 N15 C4 -89.4(6)
N18 Fe2 N15 C4 -155.8(6)
N17 Fe2 N15 C4 98.8(6)
N16 Fe2 N15 C4 173.1(6)
N80 Fe2 N15 C3 151.7(4)
N70 Fe2 N15 C3 59.5(5)
N18 Fe2 N15 C3 -6.9(9)
N17 Fe2 N15 C3 -112.4(5)
N16 Fe2 N15 C3 -38.1(4)
C1 N11 C4 N15 -2.2(9)
Fe1 N11 C4 N15 138.7(5)
C1 N11 C4 C5 174.8(6)
Fe1 N11 C4 C5 -44.2(8)
C3 N15 C4 N11 -1.5(10)
Fe2 N15 C4 N11 144.6(5)
C3 N15 C4 C5 -178.5(6)
Fe2 N15 C4 C5 -32.4(8)
N11 C4 C5 C10 147.2(6)
N15 C4 C5 C10 -35.6(9)
N11 C4 C5 C6 -33.3(9)
N15 C4 C5 C6 143.9(6)
C10 C5 C6 C7 -0.5(10)
C4 C5 C6 C7 180.0(7)
C5 C6 C7 C8 1.3(11)
C6 C7 C8 C9 -1.3(12)
C7 C8 C9 C10 0.4(11)
C8 C9 C10 C5 0.4(11)
C6 C5 C10 C9 -0.3(10)
C4 C5 C10 C9 179.2(6)
N11 C1 C11 N12 5.0(9)
C2 C1 C11 N12 -179.2(6)
C1 C11 N12 C12 -165.6(6)
C1 C11 N12 C22 75.1(7)
C1 C11 N12 Fe1 -40.9(7)
N60 Fe1 N12 C11 99.9(12)
N50 Fe1 N12 C11 -35.0(5)
N14 Fe1 N12 C11 141.8(5)
N13 Fe1 N12 C11 -123.9(5)
N11 Fe1 N12 C11 41.2(5)
N60 Fe1 N12 C12 -138.7(11)
N50 Fe1 N12 C12 86.5(6)
N14 Fe1 N12 C12 -96.7(6)
N13 Fe1 N12 C12 -2.5(6)
N11 Fe1 N12 C12 162.7(6)
N60 Fe1 N12 C22 -17.5(13)
N50 Fe1 N12 C22 -152.3(5)
N14 Fe1 N12 C22 24.5(4)
N13 Fe1 N12 C22 118.7(5)
N11 Fe1 N12 C22 -76.1(4)
N60 Fe1 N13 C18 -24.1(7)
N50 Fe1 N13 C18 71.6(7)
N14 Fe1 N13 C18 -118.3(7)
N12 Fe1 N13 C18 164.4(7)
N11 Fe1 N13 C18 127.6(7)
N60 Fe1 N13 C14 157.8(9)
N50 Fe1 N13 C14 -106.6(9)
N14 Fe1 N13 C14 63.5(9)
N12 Fe1 N13 C14 -13.7(9)
N11 Fe1 N13 C14 -50.6(11)
C11 N12 C12 C13 167.9(8)
C22 N12 C12 C13 -73.4(10)
Fe1 N12 C12 C13 45.9(10)
N12 C12 C13 C14 -80.0(11)
C18 N13 C14 C15 -3.0(17)
Fe1 N13 C14 C15 175.2(9)
C18 N13 C14 C13 171.1(10)
Fe1 N13 C14 C13 -10.7(15)
C12 C13 C14 N13 57.9(14)
C12 C13 C14 C15 -127.6(11)
N13 C14 C15 C16 2.5(19)
C13 C14 C15 C16 -171.6(11)
C14 C15 C16 C17 -0.8(17)
C15 C16 C17 C18 -0.2(17)
C14 N13 C18 C17 1.9(16)
Fe1 N13 C18 C17 -176.5(9)
C16 C17 C18 N13 -0.4(18)
C11 N12 C22 C24 -153.7(6)
C12 N12 C22 C24 87.8(8)
Fe1 N12 C22 C24 -36.0(7)
N60 Fe1 N14 C24 161.0(5)
N50 Fe1 N14 C24 7.3(16)
N13 Fe1 N14 C24 -100.7(5)
N12 Fe1 N14 C24 -10.8(5)
N11 Fe1 N14 C24 57.6(5)
N60 Fe1 N14 C28 -24.3(6)
N50 Fe1 N14 C28 -178.0(12)
N13 Fe1 N14 C28 74.0(6)
N12 Fe1 N14 C28 163.8(6)
N11 Fe1 N14 C28 -127.7(6)
C28 N14 C24 C25 0.6(11)
Fe1 N14 C24 C25 175.6(6)
C28 N14 C24 C22 178.5(6)
Fe1 N14 C24 C22 -6.6(8)
N12 C22 C24 N14 29.7(9)
N12 C22 C24 C25 -152.4(7)
N14 C24 C25 C26 0.1(11)
C22 C24 C25 C26 -177.6(7)
C24 C25 C26 C27 -1.0(12)
C25 C26 C27 C28 1.2(12)
C24 N14 C28 C27 -0.4(10)
Fe1 N14 C28 C27 -175.0(5)
C26 C27 C28 N14 -0.5(11)
N70 Fe2 N16 C31 -39.5(5)
N18 Fe2 N16 C31 -129.7(5)
N17 Fe2 N16 C31 140.6(5)
N15 Fe2 N16 C31 39.5(4)
N70 Fe2 N16 C42 84.4(5)
N18 Fe2 N16 C42 -5.8(5)
N17 Fe2 N16 C42 -95.5(5)
N15 Fe2 N16 C42 163.4(5)
N70 Fe2 N16 C32 -156.8(4)
N18 Fe2 N16 C32 113.1(5)
N17 Fe2 N16 C32 23.4(4)
N15 Fe2 N16 C32 -77.8(4)
C42 N16 C31 C3 -164.3(6)
C32 N16 C31 C3 77.7(8)
Fe2 N16 C31 C3 -37.3(7)
N15 C3 C31 N16 3.4(10)
C2 C3 C31 N16 -178.2(7)
C31 N16 C32 C34 -156.0(6)
C42 N16 C32 C34 83.8(7)
Fe2 N16 C32 C34 -40.6(6)
N16 C32 C34 N17 41.2(8)
N16 C32 C34 C35 -139.7(7)
N17 C34 C35 C36 2.2(10)
C32 C34 C35 C36 -176.8(7)
C34 C35 C36 C37 1.4(11)
C35 C36 C37 C38 -3.1(12)
C36 C37 C38 N17 1.3(12)
C37 C38 N17 C34 2.2(10)
C37 C38 N17 Fe2 -162.0(6)
C35 C34 N17 C38 -4.0(10)
C32 C34 N17 C38 175.1(6)
C35 C34 N17 Fe2 161.7(5)
C32 C34 N17 Fe2 -19.2(7)
N80 Fe2 N17 C38 -22.6(6)
N18 Fe2 N17 C38 72.4(6)
N16 Fe2 N17 C38 161.2(6)
N15 Fe2 N17 C38 -128.1(5)
N80 Fe2 N17 C34 172.8(5)
N18 Fe2 N17 C34 -92.2(5)
N16 Fe2 N17 C34 -3.3(4)
N15 Fe2 N17 C34 67.3(5)
C31 N16 C42 C43 81.5(8)
C32 N16 C42 C43 -158.9(7)
Fe2 N16 C42 C43 -40.4(8)
N16 C42 C43 C44 84.0(9)
N80 Fe2 N18 C44 -158.3(6)
N70 Fe2 N18 C44 -63.8(7)
N17 Fe2 N18 C44 107.7(6)
N16 Fe2 N18 C44 30.6(6)
N15 Fe2 N18 C44 1.0(11)
N80 Fe2 N18 C48 21.0(7)
N70 Fe2 N18 C48 115.4(7)
N17 Fe2 N18 C48 -73.1(6)
N16 Fe2 N18 C48 -150.2(7)
N15 Fe2 N18 C48 -179.8(6)
C48 N18 C44 C45 -2.3(13)
Fe2 N18 C44 C45 176.9(7)
C48 N18 C44 C43 177.6(8)
Fe2 N18 C44 C43 -3.2(10)
C42 C43 C44 N18 -58.1(10)
C42 C43 C44 C45 121.8(9)
N18 C44 C45 C46 2.9(16)
C43 C44 C45 C46 -177.0(10)
C44 C45 C46 C47 0.2(19)
C45 C46 C47 C48 -3.6(19)
C44 N18 C48 C47 -1.4(14)
Fe2 N18 C48 C47 179.4(8)
C46 C47 C48 N18 4.3(17)
N60 Fe1 N50 C50 -105.0(17)
N14 Fe1 N50 C50 49(3)
N13 Fe1 N50 C50 157.1(17)
N12 Fe1 N50 C50 66.3(17)
N11 Fe1 N50 C50 -3.0(17)
N80 Fe2 N70 C70 -160.8(18)
N18 Fe2 N70 C70 104.1(18)
N16 Fe2 N70 C70 15.3(18)
N15 Fe2 N70 C70 -56.4(18)
Fe2 N70 C70 Se70 -122(4)
N70 Fe2 N80 C80 -36(2)
N18 Fe2 N80 C80 54(2)
N17 Fe2 N80 C80 144(2)
N15 Fe2 N80 C80 -118(2)
