#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:40:37 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/98/7239856.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_7239856
loop_
_publ_author_name
'Shin, Jong Won'
'Jeong, Ah Rim'
'Jeong, Jong Hwa'
'Zenno, Hikaru'
'Hayami, Shinya'
'Min, Kil Sik'
_publ_section_title
;
 Two-dimensional square-grid iron(ii) coordination polymers showing
 anion-dependent spin crossover behavior
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              5040
_journal_page_last               5049
_journal_paper_doi               10.1039/C9RA09782A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C44 H36 Fe N14 O0 Se2'
_chemical_formula_weight         974.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-08-09 deposited with the CCDC.	2020-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.847(4)
_cell_length_b                   14.005(3)
_cell_length_c                   19.343(4)
_cell_measurement_reflns_used    64314
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      0.43
_cell_volume                     5053.8(19)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      104(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.750
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34308
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         29.851
_diffrn_reflns_theta_min         1.919
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
;
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.093(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.368
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1113
_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)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3629
_refine_ls_wR_factor_ref         0.3839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5885
_reflns_number_total             10290
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra09782a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7239855--7239857.cif.'
_cod_original_cell_volume        5053.8(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7239856
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.923
_shelxl_version_number           2013-2
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'
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
Fe1 Fe 0.0000 0.0000 0.0000 0.0571(4) Uani 1 2 d S . P
Fe2 Fe 0.5000 0.0000 0.0000 0.0531(4) Uani 1 2 d S . P
Se1 Se 0.21017(8) -0.21794(17) 0.04390(7) 0.0813(7) Uani 0.5 1 d . . P
Se2 Se 0.1767(3) -0.2617(3) 0.0456(3) 0.0684(13) Uani 0.25 1 d . . P
Se3 Se 0.1590(3) -0.2961(3) 0.0461(3) 0.0593(11) Uani 0.25 1 d . . P
Se4 Se 0.28863(9) 0.2046(2) -0.04909(10) 0.1175(9) Uani 0.5 1 d . . P
Se5 Se 0.3248(6) 0.2757(9) -0.0451(4) 0.106(3) Uani 0.25 1 d . . P
Se6 Se 0.3383(7) 0.3020(10) -0.0362(6) 0.130(4) Uani 0.25 1 d . . P
N1 N 0.0803(2) 0.0874(3) 0.0620(2) 0.0623(11) Uani 1 1 d . . .
N2 N 0.2369(2) 0.2136(3) 0.2144(2) 0.0651(11) Uani 1 1 d . . .
N3 N 0.4531(3) 0.2719(5) 0.1930(5) 0.115(2) Uani 1 1 d . . .
N4 N 0.3378(3) 0.5231(4) 0.1915(3) 0.0885(16) Uani 1 1 d . . .
N5 N 0.1884(2) 0.3459(3) 0.2728(2) 0.0653(11) Uani 1 1 d . . .
N6 N 0.0471(2) 0.4518(3) 0.4088(2) 0.0631(11) Uani 1 1 d . . .
N7 N 0.0703(2) -0.1189(3) 0.0111(2) 0.0635(11) Uani 1 1 d . . .
N8 N 0.5846(2) 0.0879(3) 0.0624(2) 0.0570(10) Uani 1 1 d . . .
N9 N 0.73745(19) 0.2112(3) 0.21326(19) 0.0531(10) Uani 1 1 d . . .
N10 N 0.9526(2) 0.2738(4) 0.1925(3) 0.0790(15) Uani 1 1 d . . .
N11 N 0.6893(2) 0.3432(3) 0.2730(2) 0.0599(10) Uani 1 1 d . . .
N12 N 0.8310(3) 0.5254(4) 0.1894(3) 0.0801(14) Uani 1 1 d . . .
N13 N 0.5531(2) 0.4503(3) 0.40864(19) 0.0539(10) Uani 1 1 d . . .
N14 N 0.4288(2) 0.1194(3) -0.0128(2) 0.0566(10) Uani 1 1 d . . .
C1 C 0.1155(2) 0.1933(4) 0.1597(3) 0.0653(13) Uani 1 1 d . . .
H1 H 0.1002 0.2345 0.1937 0.078 Uiso 1 1 calc R U .
C2 C 0.0638(2) 0.1484(4) 0.1102(3) 0.0599(12) Uani 1 1 d . . .
H2 H 0.0147 0.1624 0.1113 0.072 Uiso 1 1 calc R U .
C3 C 0.1540(3) 0.0762(4) 0.0601(3) 0.0621(12) Uani 1 1 d . . .
H3 H 0.1692 0.0368 0.0250 0.075 Uiso 1 1 calc R U .
C4 C 0.2053(2) 0.1207(4) 0.1077(3) 0.0626(13) Uani 1 1 d . . .
H4 H 0.2545 0.1105 0.1039 0.075 Uiso 1 1 calc R U .
C5 C 0.1885(3) 0.1782(4) 0.1595(3) 0.0630(13) Uani 1 1 d . . .
C6 C 0.3102(2) 0.2260(4) 0.2058(3) 0.0641(13) Uani 1 1 d . . .
C7 C 0.3268(3) 0.2695(4) 0.1431(3) 0.0701(14) Uani 1 1 d . . .
H7 H 0.2904 0.2845 0.1054 0.084 Uiso 1 1 calc R U .
C8 C 0.4003(4) 0.2891(5) 0.1398(5) 0.102(2) Uani 1 1 d . . .
H8 H 0.4128 0.3156 0.0980 0.122 Uiso 1 1 calc R U .
C9 C 0.4372(4) 0.2292(6) 0.2520(5) 0.107(3) Uani 1 1 d . . .
H9 H 0.4746 0.2155 0.2891 0.128 Uiso 1 1 calc R U .
C10 C 0.3649(3) 0.2048(5) 0.2589(4) 0.0873(18) Uani 1 1 d . . .
H10 H 0.3545 0.1739 0.3000 0.105 Uiso 1 1 calc R U .
C11 C 0.2153(3) 0.2432(4) 0.2782(3) 0.0668(14) Uani 1 1 d . . .
H11A H 0.2563 0.2382 0.3162 0.080 Uiso 1 1 calc R U .
H11B H 0.1767 0.2008 0.2899 0.080 Uiso 1 1 calc R U .
C12 C 0.2174(4) 0.4571(4) 0.1852(4) 0.0843(17) Uani 1 1 d . . .
H12 H 0.1701 0.4529 0.1609 0.101 Uiso 1 1 calc R U .
C13 C 0.2683(4) 0.5120(4) 0.1608(4) 0.0803(17) Uani 1 1 d . . .
H13 H 0.2541 0.5458 0.1184 0.096 Uiso 1 1 calc R U .
C14 C 0.3544(3) 0.4805(5) 0.2542(4) 0.0783(17) Uani 1 1 d . . .
H14 H 0.4009 0.4905 0.2794 0.094 Uiso 1 1 calc R U .
C15 C 0.3074(3) 0.4231(5) 0.2836(4) 0.0829(17) Uani 1 1 d . . .
H15 H 0.3215 0.3944 0.3280 0.100 Uiso 1 1 calc R U .
C16 C 0.2378(3) 0.4077(4) 0.2469(3) 0.0794(16) Uani 1 1 d . . .
C17 C 0.1415(2) 0.3778(4) 0.3166(3) 0.0586(12) Uani 1 1 d . . .
C18 C 0.1329(3) 0.4749(5) 0.3244(3) 0.0704(14) Uani 1 1 d . . .
H18 H 0.1577 0.5191 0.2992 0.084 Uiso 1 1 calc R U .
C19 C 0.0870(3) 0.5067(4) 0.3700(3) 0.0623(13) Uani 1 1 d . . .
H19 H 0.0828 0.5739 0.3748 0.075 Uiso 1 1 calc R U .
C20 C 0.0561(3) 0.3542(4) 0.4002(3) 0.0774(15) Uani 1 1 d . . .
H20 H 0.0306 0.3106 0.4252 0.093 Uiso 1 1 calc R U .
C21 C 0.1028(3) 0.3186(4) 0.3544(3) 0.0682(13) Uani 1 1 d . . .
H21 H 0.1076 0.2514 0.3497 0.082 Uiso 1 1 calc R U .
C22 C 0.1190(3) -0.1720(5) 0.0241(3) 0.0752(16) Uani 1 1 d . . .
C23 C 0.6127(3) 0.1955(4) 0.1586(3) 0.0584(12) Uani 1 1 d . . .
H23 H 0.5965 0.2386 0.1909 0.070 Uiso 1 1 calc R U .
C24 C 0.5667(2) 0.1506(4) 0.1102(2) 0.0579(12) Uani 1 1 d . . .
H24 H 0.5172 0.1641 0.1093 0.070 Uiso 1 1 calc R U .
C25 C 0.6531(2) 0.0766(4) 0.0610(2) 0.0550(11) Uani 1 1 d . . .
H25 H 0.6667 0.0359 0.0258 0.066 Uiso 1 1 calc R U .
C26 C 0.7081(2) 0.1189(4) 0.1064(2) 0.0559(11) Uani 1 1 d . . .
H26 H 0.7573 0.1100 0.1022 0.067 Uiso 1 1 calc R U .
C27 C 0.6851(2) 0.1762(4) 0.1594(2) 0.0539(11) Uani 1 1 d . . .
C28 C 0.8286(3) 0.2666(4) 0.1451(3) 0.0639(13) Uani 1 1 d . . .
H28 H 0.7930 0.2777 0.1059 0.077 Uiso 1 1 calc R U .
C29 C 0.8983(3) 0.2916(5) 0.1418(3) 0.0754(17) Uani 1 1 d . . .
H29 H 0.9087 0.3235 0.1010 0.090 Uiso 1 1 calc R U .
C30 C 0.9342(3) 0.2282(5) 0.2495(3) 0.0774(18) Uani 1 1 d . . .
H30 H 0.9720 0.2115 0.2854 0.093 Uiso 1 1 calc R U .
C31 C 0.8649(2) 0.2041(4) 0.2597(3) 0.0630(13) Uani 1 1 d . . .
H31 H 0.8553 0.1747 0.3016 0.076 Uiso 1 1 calc R U .
C32 C 0.8093(2) 0.2256(4) 0.2045(2) 0.0546(11) Uani 1 1 d . . .
C33 C 0.7124(3) 0.2447(4) 0.2776(3) 0.0589(12) Uani 1 1 d . . .
H33A H 0.6721 0.2041 0.2875 0.071 Uiso 1 1 calc R U .
H33B H 0.7517 0.2378 0.3171 0.071 Uiso 1 1 calc R U .
C34 C 0.7174(3) 0.4559(4) 0.1841(3) 0.0631(13) Uani 1 1 d . . .
H34 H 0.6706 0.4476 0.1591 0.076 Uiso 1 1 calc R U .
C35 C 0.7678(4) 0.5144(5) 0.1574(3) 0.087(2) Uani 1 1 d . . .
H35 H 0.7542 0.5466 0.1143 0.105 Uiso 1 1 calc R U .
C36 C 0.8525(4) 0.4818(4) 0.2513(3) 0.0824(17) Uani 1 1 d . . .
H36 H 0.9000 0.4914 0.2743 0.099 Uiso 1 1 calc R U .
C37 C 0.8057(3) 0.4228(4) 0.2820(3) 0.0633(13) Uani 1 1 d . . .
H37 H 0.8207 0.3921 0.3255 0.076 Uiso 1 1 calc R U .
C38 C 0.7375(3) 0.4107(3) 0.2476(3) 0.0541(11) Uani 1 1 d . . .
C39 C 0.6419(3) 0.3777(4) 0.3173(2) 0.0585(12) Uani 1 1 d . . .
C40 C 0.6325(3) 0.4754(4) 0.3260(2) 0.0528(11) Uani 1 1 d . . .
H40 H 0.6561 0.5198 0.2999 0.063 Uiso 1 1 calc R U .
C41 C 0.5891(3) 0.5076(4) 0.3723(3) 0.0585(12) Uani 1 1 d . . .
H41 H 0.5849 0.5745 0.3785 0.070 Uiso 1 1 calc R U .
C42 C 0.5586(2) 0.3584(4) 0.3974(2) 0.0541(11) Uani 1 1 d . . .
H42 H 0.5303 0.3169 0.4212 0.065 Uiso 1 1 calc R U .
C43 C 0.6023(3) 0.3164(4) 0.3537(2) 0.0572(12) Uani 1 1 d . . .
H43 H 0.6049 0.2491 0.3488 0.069 Uiso 1 1 calc R U .
C44 C 0.3839(4) 0.1729(7) -0.0260(3) 0.106(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0018 '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 0.0075 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0131 0.0069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3654 0.9376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.2490 2.5249 '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
N7 Fe1 N7 180.0 3 .
N7 Fe1 N1 90.60(16) 3 3
N7 Fe1 N1 89.40(16) . 3
N7 Fe1 N1 89.40(16) 3 .
N7 Fe1 N1 90.60(16) . .
N1 Fe1 N1 180.0 3 .
N7 Fe1 N6 90.24(16) 3 2_545
N7 Fe1 N6 89.76(16) . 2_545
N1 Fe1 N6 86.60(16) 3 2_545
N1 Fe1 N6 93.40(16) . 2_545
N7 Fe1 N6 89.76(16) 3 4_565
N7 Fe1 N6 90.24(16) . 4_565
N1 Fe1 N6 93.40(16) 3 4_565
N1 Fe1 N6 86.60(16) . 4_565
N6 Fe1 N6 180.0(3) 2_545 4_565
N14 Fe2 N14 180.0 . 3_655
N14 Fe2 N8 88.90(15) . 3_655
N14 Fe2 N8 91.10(15) 3_655 3_655
N14 Fe2 N8 91.10(15) . .
N14 Fe2 N8 88.90(15) 3_655 .
N8 Fe2 N8 180.0 3_655 .
N14 Fe2 N13 89.48(15) . 2_645
N14 Fe2 N13 90.52(15) 3_655 2_645
N8 Fe2 N13 83.74(14) 3_655 2_645
N8 Fe2 N13 96.26(14) . 2_645
N14 Fe2 N13 90.52(15) . 4_565
N14 Fe2 N13 89.48(15) 3_655 4_565
N8 Fe2 N13 96.26(14) 3_655 4_565
N8 Fe2 N13 83.74(14) . 4_565
N13 Fe2 N13 180.0(3) 2_645 4_565
Se2 Se1 Se3 4.5(5) . .
Se2 Se1 C22 66.2(4) . .
Se3 Se1 C22 70.5(3) . .
Se3 Se2 Se1 168.6(14) . .
Se3 Se2 C22 105.8(12) . .
Se1 Se2 C22 85.0(4) . .
Se2 Se3 Se1 6.8(9) . .
Se2 Se3 C22 57.1(10) . .
Se1 Se3 C22 63.6(3) . .
Se5 Se4 Se6 5.0(7) . .
Se5 Se4 C44 70.1(4) . .
Se6 Se4 C44 69.5(5) . .
Se4 Se5 C44 71.6(5) . .
Se4 Se6 C44 59.6(5) . .
C2 N1 C3 114.9(4) . .
C2 N1 Fe1 122.3(3) . .
C3 N1 Fe1 122.5(3) . .
C5 N2 C11 122.1(4) . .
C5 N2 C6 119.7(4) . .
C11 N2 C6 118.0(4) . .
C8 N3 C9 119.5(6) . .
C14 N4 C13 115.3(5) . .
C17 N5 C16 122.0(4) . .
C17 N5 C11 119.9(4) . .
C16 N5 C11 111.9(4) . .
C19 N6 C20 113.7(4) . .
C19 N6 Fe1 125.7(3) . 2
C20 N6 Fe1 118.0(4) . 2
C22 N7 Fe1 166.5(5) . .
C25 N8 C24 115.8(4) . .
C25 N8 Fe2 123.7(3) . .
C24 N8 Fe2 120.1(3) . .
C32 N9 C27 123.0(4) . .
C32 N9 C33 119.2(4) . .
C27 N9 C33 117.3(4) . .
C29 N10 C30 115.2(4) . .
C39 N11 C38 117.9(4) . .
C39 N11 C33 120.1(4) . .
C38 N11 C33 116.5(4) . .
C35 N12 C36 121.2(5) . .
C42 N13 C41 116.8(4) . .
C42 N13 Fe2 119.0(3) . 2_655
C41 N13 Fe2 123.2(3) . 2_655
C44 N14 Fe2 168.9(6) . .
C5 C1 C2 121.1(5) . .
C5 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
N1 C2 C1 123.5(4) . .
N1 C2 H2 118.2 . .
C1 C2 H2 118.2 . .
C4 C3 N1 122.1(5) . .
C4 C3 H3 118.9 . .
N1 C3 H3 118.9 . .
C5 C4 C3 122.9(4) . .
C5 C4 H4 118.6 . .
C3 C4 H4 118.6 . .
C4 C5 N2 125.4(5) . .
C4 C5 C1 115.3(5) . .
N2 C5 C1 119.0(5) . .
C10 C6 N2 121.4(6) . .
C10 C6 C7 119.5(5) . .
N2 C6 C7 118.9(5) . .
C8 C7 C6 116.8(6) . .
C8 C7 H7 121.6 . .
C6 C7 H7 121.6 . .
N3 C8 C7 123.3(7) . .
N3 C8 H8 118.3 . .
C7 C8 H8 118.3 . .
N3 C9 C10 120.7(8) . .
N3 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C6 C10 C9 120.0(7) . .
C6 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
N2 C11 N5 110.5(5) . .
N2 C11 H11A 109.5 . .
N5 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
N5 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C13 C12 C16 117.2(7) . .
C13 C12 H12 121.4 . .
C16 C12 H12 121.4 . .
C12 C13 N4 126.1(7) . .
C12 C13 H13 117.0 . .
N4 C13 H13 117.0 . .
N4 C14 C15 123.3(6) . .
N4 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C14 C15 C16 119.1(7) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C12 C16 N5 119.7(6) . .
C12 C16 C15 118.6(6) . .
N5 C16 C15 121.7(6) . .
C21 C17 C18 117.1(5) . .
C21 C17 N5 124.2(5) . .
C18 C17 N5 118.7(5) . .
C17 C18 C19 118.4(5) . .
C17 C18 H18 120.8 . .
C19 C18 H18 120.8 . .
N6 C19 C18 127.2(5) . .
N6 C19 H19 116.4 . .
C18 C19 H19 116.4 . .
N6 C20 C21 120.9(5) . .
N6 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C17 C21 C20 122.6(5) . .
C17 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
N7 C22 Se2 169.5(6) . .
N7 C22 Se1 161.5(6) . .
Se2 C22 Se1 28.86(19) . .
N7 C22 Se3 152.5(6) . .
Se2 C22 Se3 17.1(2) . .
Se1 C22 Se3 45.9(2) . .
C24 C23 C27 117.0(4) . .
C24 C23 H23 121.5 . .
C27 C23 H23 121.5 . .
C23 C24 N8 125.8(4) . .
C23 C24 H24 117.1 . .
N8 C24 H24 117.1 . .
N8 C25 C26 125.8(4) . .
N8 C25 H25 117.1 . .
C26 C25 H25 117.1 . .
C25 C26 C27 114.8(4) . .
C25 C26 H26 122.6 . .
C27 C26 H26 122.6 . .
C23 C27 N9 121.5(4) . .
C23 C27 C26 120.2(4) . .
N9 C27 C26 118.3(4) . .
C29 C28 C32 120.9(5) . .
C29 C28 H28 119.5 . .
C32 C28 H28 119.5 . .
N10 C29 C28 123.9(6) . .
N10 C29 H29 118.1 . .
C28 C29 H29 118.1 . .
N10 C30 C31 125.5(6) . .
N10 C30 H30 117.2 . .
C31 C30 H30 117.2 . .
C30 C31 C32 116.8(6) . .
C30 C31 H31 121.6 . .
C32 C31 H31 121.6 . .
C28 C32 N9 122.3(4) . .
C28 C32 C31 117.5(4) . .
N9 C32 C31 120.1(4) . .
N11 C33 N9 112.5(4) . .
N11 C33 H33A 109.1 . .
N9 C33 H33A 109.1 . .
N11 C33 H33B 109.1 . .
N9 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
C38 C34 C35 118.5(5) . .
C38 C34 H34 120.8 . .
C35 C34 H34 120.8 . .
N12 C35 C34 121.8(6) . .
N12 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
N12 C36 C37 120.9(6) . .
N12 C36 H36 119.5 . .
C37 C36 H36 119.5 . .
C38 C37 C36 118.0(6) . .
C38 C37 H37 121.0 . .
C36 C37 H37 121.0 . .
C37 C38 C34 119.6(5) . .
C37 C38 N11 120.4(4) . .
C34 C38 N11 119.6(5) . .
C43 C39 C40 117.3(4) . .
C43 C39 N11 121.9(5) . .
C40 C39 N11 120.8(4) . .
C41 C40 C39 119.9(4) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
N13 C41 C40 123.3(5) . .
N13 C41 H41 118.4 . .
C40 C41 H41 118.4 . .
N13 C42 C43 125.6(4) . .
N13 C42 H42 117.2 . .
C43 C42 H42 117.2 . .
C39 C43 C42 116.9(5) . .
C39 C43 H43 121.5 . .
C42 C43 H43 121.5 . .
N14 C44 Se5 169.2(9) . .
N14 C44 Se4 152.4(8) . .
Se5 C44 Se4 38.3(5) . .
N14 C44 Se6 156.5(9) . .
Se5 C44 Se6 13.0(9) . .
Se4 C44 Se6 50.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N7 2.120(4) 3
Fe1 N7 2.120(4) .
Fe1 N1 2.170(4) 3
Fe1 N1 2.170(4) .
Fe1 N6 2.192(4) 2_545
Fe1 N6 2.192(4) 4_565
Fe2 N14 2.136(4) .
Fe2 N14 2.136(4) 3_655
Fe2 N8 2.228(4) 3_655
Fe2 N8 2.228(4) .
Fe2 N13 2.261(4) 2_645
Fe2 N13 2.261(4) 4_565
Se1 Se2 0.884(4) .
Se1 Se3 1.464(4) .
Se1 C22 1.824(6) .
Se2 Se3 0.587(5) .
Se2 C22 1.675(9) .
Se3 C22 1.919(8) .
Se4 Se5 1.204(15) .
Se4 Se6 1.654(17) .
Se4 C44 1.841(7) .
Se5 C44 1.825(10) .
Se6 C44 1.999(14) .
N1 C2 1.332(6) .
N1 C3 1.405(6) .
N2 C5 1.390(7) .
N2 C11 1.415(7) .
N2 C6 1.425(6) .
N3 C8 1.349(11) .
N3 C9 1.359(12) .
N4 C14 1.348(9) .
N4 C13 1.368(8) .
N5 C17 1.384(6) .
N5 C16 1.413(7) .
N5 C11 1.523(7) .
N6 C19 1.370(6) .
N6 C20 1.390(7) .
N6 Fe1 2.192(4) 2
N7 C22 1.179(7) .
N8 C25 1.306(6) .
N8 C24 1.352(6) .
N9 C32 1.403(6) .
N9 C27 1.416(6) .
N9 C33 1.469(6) .
N10 C29 1.336(8) .
N10 C30 1.361(9) .
N11 C39 1.409(6) .
N11 C38 1.445(6) .
N11 C33 1.446(6) .
N12 C35 1.272(9) .
N12 C36 1.354(8) .
N13 C42 1.311(6) .
N13 C41 1.316(6) .
N13 Fe2 2.261(4) 2_655
N14 C44 1.133(8) .
C1 C5 1.392(7) .
C1 C2 1.413(7) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.385(7) .
C3 H3 0.9500 .
C4 C5 1.359(7) .
C4 H4 0.9500 .
C6 C10 1.381(8) .
C6 C7 1.432(8) .
C7 C8 1.422(8) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.430(9) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.365(9) .
C12 C16 1.386(9) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.377(9) .
C14 H14 0.9500 .
C15 C16 1.417(9) .
C15 H15 0.9500 .
C17 C21 1.380(7) .
C17 C18 1.381(8) .
C18 C19 1.395(7) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.426(8) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C23 C24 1.339(7) .
C23 C27 1.389(7) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.392(7) .
C25 H25 0.9500 .
C26 C27 1.418(6) .
C26 H26 0.9500 .
C28 C29 1.371(6) .
C28 C32 1.378(7) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.390(7) .
C30 H30 0.9500 .
C31 C32 1.418(7) .
C31 H31 0.9500 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C38 1.386(7) .
C34 C35 1.407(8) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.402(8) .
C36 H36 0.9500 .
C37 C38 1.371(7) .
C37 H37 0.9500 .
C39 C43 1.392(7) .
C39 C40 1.394(7) .
C40 C41 1.372(7) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C43 1.392(6) .
C42 H42 0.9500 .
C43 H43 0.9500 .
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
C22 Se1 Se2 Se3 160(7) .
Se3 Se1 Se2 C22 -160(7) .
C22 Se2 Se3 Se1 160(7) .
Se1 Se2 Se3 C22 -160(7) .
C22 Se1 Se3 Se2 -19(6) .
Se2 Se1 Se3 C22 19(6) .
Se6 Se4 Se5 C44 83(7) .
Se5 Se4 Se6 C44 -96(7) .
C3 N1 C2 C1 -4.9(7) .
Fe1 N1 C2 C1 168.2(4) .
C5 C1 C2 N1 2.1(9) .
C2 N1 C3 C4 3.9(7) .
Fe1 N1 C3 C4 -169.2(4) .
N1 C3 C4 C5 0.0(8) .
C3 C4 C5 N2 170.3(5) .
C3 C4 C5 C1 -2.9(8) .
C11 N2 C5 C4 -157.0(5) .
C6 N2 C5 C4 26.6(8) .
C11 N2 C5 C1 16.0(8) .
C6 N2 C5 C1 -160.5(5) .
C2 C1 C5 C4 2.0(8) .
C2 C1 C5 N2 -171.6(5) .
C5 N2 C6 C10 -140.7(6) .
C11 N2 C6 C10 42.7(7) .
C5 N2 C6 C7 45.1(7) .
C11 N2 C6 C7 -131.5(5) .
C10 C6 C7 C8 -0.5(8) .
N2 C6 C7 C8 173.8(4) .
C9 N3 C8 C7 3.5(10) .
C6 C7 C8 N3 -2.4(8) .
C8 N3 C9 C10 -1.7(11) .
N2 C6 C10 C9 -172.0(5) .
C7 C6 C10 C9 2.2(9) .
N3 C9 C10 C6 -1.1(10) .
C5 N2 C11 N5 -84.4(6) .
C6 N2 C11 N5 92.1(6) .
C17 N5 C11 N2 156.1(4) .
C16 N5 C11 N2 -51.1(6) .
C16 C12 C13 N4 0.0(9) .
C14 N4 C13 C12 -5.1(9) .
C13 N4 C14 C15 5.1(9) .
N4 C14 C15 C16 -0.2(9) .
C13 C12 C16 N5 -176.8(5) .
C13 C12 C16 C15 5.2(8) .
C17 N5 C16 C12 -88.5(7) .
C11 N5 C16 C12 119.3(6) .
C17 N5 C16 C15 89.4(7) .
C11 N5 C16 C15 -62.8(6) .
C14 C15 C16 C12 -5.2(8) .
C14 C15 C16 N5 176.8(5) .
C16 N5 C17 C21 -166.3(6) .
C11 N5 C17 C21 -16.3(7) .
C16 N5 C17 C18 12.7(8) .
C11 N5 C17 C18 162.8(5) .
C21 C17 C18 C19 0.8(7) .
N5 C17 C18 C19 -178.3(5) .
C20 N6 C19 C18 0.7(8) .
Fe1 N6 C19 C18 161.8(4) 2
C17 C18 C19 N6 -1.0(9) .
C19 N6 C20 C21 -0.2(7) .
Fe1 N6 C20 C21 -162.9(4) 2
C18 C17 C21 C20 -0.4(8) .
N5 C17 C21 C20 178.6(5) .
N6 C20 C21 C17 0.1(8) .
Fe1 N7 C22 Se2 140(2) .
Fe1 N7 C22 Se1 -26(3) .
Fe1 N7 C22 Se3 148.3(13) .
Se3 Se2 C22 N7 13(3) .
Se1 Se2 C22 N7 -171(3) .
Se3 Se2 C22 Se1 -176.1(13) .
Se1 Se2 C22 Se3 176.1(13) .
Se2 Se1 C22 N7 174.8(16) .
Se3 Se1 C22 N7 176.4(15) .
Se3 Se1 C22 Se2 1.6(5) .
Se2 Se1 C22 Se3 -1.6(5) .
C27 C23 C24 N8 0.4(8) .
C25 N8 C24 C23 -5.4(8) .
Fe2 N8 C24 C23 168.2(4) .
C24 N8 C25 C26 3.9(7) .
Fe2 N8 C25 C26 -169.4(4) .
N8 C25 C26 C27 2.2(7) .
C24 C23 C27 N9 -172.7(5) .
C24 C23 C27 C26 6.1(7) .
C32 N9 C27 C23 -155.3(5) .
C33 N9 C27 C23 16.9(7) .
C32 N9 C27 C26 25.9(7) .
C33 N9 C27 C26 -162.0(4) .
C25 C26 C27 C23 -7.2(7) .
C25 C26 C27 N9 171.6(4) .
C30 N10 C29 C28 -0.2(8) .
C32 C28 C29 N10 4.1(9) .
C29 N10 C30 C31 -3.3(8) .
N10 C30 C31 C32 2.7(9) .
C29 C28 C32 N9 171.1(5) .
C29 C28 C32 C31 -4.5(8) .
C27 N9 C32 C28 42.8(7) .
C33 N9 C32 C28 -129.3(5) .
C27 N9 C32 C31 -141.8(5) .
C33 N9 C32 C31 46.2(7) .
C30 C31 C32 C28 1.3(7) .
C30 C31 C32 N9 -174.4(5) .
C39 N11 C33 N9 157.9(4) .
C38 N11 C33 N9 -48.9(6) .
C32 N9 C33 N11 86.9(5) .
C27 N9 C33 N11 -85.6(5) .
C36 N12 C35 C34 -0.7(10) .
C38 C34 C35 N12 1.1(9) .
C35 N12 C36 C37 0.2(9) .
N12 C36 C37 C38 -0.1(8) .
C36 C37 C38 C34 0.4(7) .
C36 C37 C38 N11 173.7(5) .
C35 C34 C38 C37 -0.9(8) .
C35 C34 C38 N11 -174.2(5) .
C39 N11 C38 C37 94.2(5) .
C33 N11 C38 C37 -59.6(6) .
C39 N11 C38 C34 -92.5(5) .
C33 N11 C38 C34 113.7(5) .
C38 N11 C39 C43 -169.0(4) .
C33 N11 C39 C43 -16.2(7) .
C38 N11 C39 C40 11.5(7) .
C33 N11 C39 C40 164.3(4) .
C43 C39 C40 C41 4.1(7) .
N11 C39 C40 C41 -176.4(4) .
C42 N13 C41 C40 -1.9(7) .
Fe2 N13 C41 C40 167.2(4) 2_655
C39 C40 C41 N13 -2.1(8) .
C41 N13 C42 C43 4.0(7) .
Fe2 N13 C42 C43 -165.6(4) 2_655
C40 C39 C43 C42 -2.2(7) .
N11 C39 C43 C42 178.3(4) .
N13 C42 C43 C39 -1.9(7) .
Fe2 N14 C44 Se5 -152(2) .
Fe2 N14 C44 Se4 29(3) .
Fe2 N14 C44 Se6 -162.1(17) .
Se4 Se5 C44 N14 -179(100) .
Se4 Se5 C44 Se6 -162(3) .
Se5 Se4 C44 N14 179.7(12) .
Se6 Se4 C44 N14 174.4(12) .
Se6 Se4 C44 Se5 -5.3(8) .
Se5 Se4 C44 Se6 5.3(8) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.047 0.000 0.500 567 130 ' '
2 0.172 0.500 0.000 567 129 ' '
