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#$Date: 2016-03-05 12:06:04 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177837 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/78/7037887.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_7037887
loop_
_publ_author_name
'Qu, Jian'
'Song, Yinglin'
'Ji, Wei'
'Jing, Su'
'Zhu, Dunru'
'Huang, Wei'
'Zheng, Mengxi'
'Li, Yanle'
'Ma, Jing'
_publ_section_title
;
 Macrocyclic Se4N2[7,7]ferrocenophane and Se2N[10]ferrocenophane
 containing benzyl unit: synthesis, complexation, crystal structures,
 electrochemical and optical properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3417
_journal_page_last               3428
_journal_paper_doi               10.1039/c5dt04763c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C46 H52 Cu2 F12 Fe2 N4 P2 Se4'
_chemical_formula_weight         1505.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-30 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                105.674(10)
_cell_angle_beta                 109.534(10)
_cell_angle_gamma                99.176(11)
_cell_formula_units_Z            1
_cell_length_a                   10.720(9)
_cell_length_b                   10.780(9)
_cell_length_c                   13.182(11)
_cell_measurement_reflns_used    2538
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.49
_cell_volume                     1328.9(19)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_laue_measured_fraction_full 0.986
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9404
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.748
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.204
_exptl_absorpt_correction_T_max  0.7297
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0455
_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)+(0.0706P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3298
_reflns_number_total             4641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04763c2.cif
_cod_data_source_block           QJC13
_cod_depositor_comments
'Adding full bibliography for 7037881--7037887.cif.'
_cod_original_cell_volume        1329(2)
_cod_database_code               7037887
_shelx_shelxl_version_number     2014/7
_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   0.632
_shelx_estimated_absorpt_t_max   0.730
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.8055(5) 0.6673(5) 0.0380(4) 0.0384(12) Uani 1 1 d . .
C2 C 0.8082(5) 0.7069(5) -0.0562(5) 0.0442(13) Uani 1 1 d . .
H2A H 0.7482 0.6586 -0.1373 0.053 Uiso 1 1 calc R U
C3 C 0.9132(6) 0.8280(6) -0.0116(6) 0.0556(16) Uani 1 1 d . .
H3A H 0.9378 0.8795 -0.0564 0.067 Uiso 1 1 calc R U
C4 C 0.9739(5) 0.8632(6) 0.1074(6) 0.0531(16) Uani 1 1 d . .
H4A H 1.0485 0.9440 0.1601 0.064 Uiso 1 1 calc R U
C5 C 0.9075(5) 0.7653(5) 0.1405(5) 0.0468(14) Uani 1 1 d . .
H5A H 0.9298 0.7644 0.2187 0.056 Uiso 1 1 calc R U
C6 C 0.3563(6) 0.1116(5) -0.1399(5) 0.0475(14) Uani 1 1 d . .
C7 C 0.5651(6) 0.8314(6) 0.0201(5) 0.0516(15) Uani 1 1 d . .
H7A H 0.4906 0.7478 -0.0196 0.062 Uiso 1 1 calc R U
C8 C 0.6143(7) 0.9148(8) -0.0326(7) 0.074(2) Uani 1 1 d . .
H8A H 0.5802 0.8998 -0.1150 0.089 Uiso 1 1 calc R U
C9 C 0.7221(8) 1.0238(7) 0.0560(7) 0.072(2) Uani 1 1 d . .
H9A H 0.7765 1.0969 0.0445 0.087 Uiso 1 1 calc R U
C10 C 0.7425(6) 1.0087(6) 0.1623(6) 0.0619(18) Uani 1 1 d . .
H10A H 0.8106 1.0698 0.2376 0.074 Uiso 1 1 calc R U
C11 C 0.8093(5) 0.3932(5) 0.0022(5) 0.0452(14) Uani 1 1 d . .
H11A H 0.9019 0.4327 0.0612 0.068 Uiso 1 1 calc R U
H11B H 0.7741 0.3065 0.0057 0.068 Uiso 1 1 calc R U
C12 C 0.8145(5) 0.3741(5) -0.1140(5) 0.0460(14) Uani 1 1 d . .
H12A H 0.8549 0.4606 -0.1154 0.069 Uiso 1 1 calc R U
H12B H 0.8743 0.3176 -0.1246 0.069 Uiso 1 1 calc R U
C13 C 0.6351(5) 0.1678(5) -0.2324(5) 0.0471(14) Uani 1 1 d . .
H13A H 0.6520 0.1541 -0.1598 0.071 Uiso 1 1 calc R U
H13B H 0.6905 0.1237 -0.2669 0.071 Uiso 1 1 calc R U
C14 C 0.4849(6) 0.1037(6) -0.3103(5) 0.0533(15) Uani 1 1 d . .
H14A H 0.4621 0.0098 -0.3185 0.080 Uiso 1 1 calc R U
H14B H 0.4701 0.1084 -0.3858 0.080 Uiso 1 1 calc R U
C15 C 0.6820(6) 0.3432(6) -0.3137(5) 0.0493(14) Uani 1 1 d . .
H15A H 0.6889 0.4378 -0.2987 0.074 Uiso 1 1 calc R U
H15B H 0.5939 0.2940 -0.3767 0.074 Uiso 1 1 calc R U
C16 C 0.7935(6) 0.3126(6) -0.3545(5) 0.0508(15) Uani 1 1 d . .
C17 C 0.7821(7) 0.1837(7) -0.4201(5) 0.0631(17) Uani 1 1 d . .
H17A H 0.7071 0.1135 -0.4369 0.076 Uiso 1 1 calc R U
C18 C 0.8833(10) 0.1599(10) -0.4607(7) 0.091(3) Uani 1 1 d . .
H18A H 0.8752 0.0729 -0.5040 0.109 Uiso 1 1 calc R U
C19 C 0.9913(9) 0.2578(13) -0.4394(8) 0.097(3) Uani 1 1 d . .
H19A H 1.0561 0.2396 -0.4695 0.117 Uiso 1 1 calc R U
C20 C 1.0063(8) 0.3841(11) -0.3737(8) 0.090(3) Uani 1 1 d . .
H20A H 1.0835 0.4521 -0.3565 0.108 Uiso 1 1 calc R U
C21 C 0.9063(7) 0.4134(7) -0.3312(6) 0.0659(18) Uani 1 1 d . .
H21A H 0.9165 0.5008 -0.2873 0.079 Uiso 1 1 calc R U
C22 C 0.4058(6) 0.5700(7) -0.3066(6) 0.0610(17) Uani 1 1 d . .
C23 C 0.3378(9) 0.6363(10) -0.3828(8) 0.123(4) Uani 1 1 d . .
H23A H 0.2986 0.6980 -0.3446 0.184 Uiso 1 1 calc R U
H23B H 0.2662 0.5705 -0.4510 0.184 Uiso 1 1 calc R U
H23C H 0.4037 0.6843 -0.4030 0.184 Uiso 1 1 calc R U
Se1 Se 0.69206(5) 0.50908(5) 0.03309(5) 0.04050(17) Uani 1 1 d . .
Se2 Se 0.35929(6) 0.18946(6) -0.25327(5) 0.04814(19) Uani 1 1 d . .
Fe1 Fe 0.76835(7) 0.84849(7) 0.05715(7) 0.0415(2) Uani 1 1 d . .
Cu1 Cu 0.53011(6) 0.40630(6) -0.16325(6) 0.0449(2) Uani 1 1 d . .
N1 N 0.6792(4) 0.3137(4) -0.2104(4) 0.0406(10) Uani 1 1 d . .
N2 N 0.4560(5) 0.5186(5) -0.2489(4) 0.0509(12) Uani 1 1 d . .
P1 P 0.2723(2) 0.2226(2) 0.37771(17) 0.0778(6) Uani 1 1 d . .
F1 F 0.3548(7) 0.3482(6) 0.3734(7) 0.185(3) Uani 1 1 d . U
F2 F 0.2818(9) 0.2905(8) 0.4974(6) 0.197(3) Uani 1 1 d . U
F3 F 0.2739(7) 0.1416(6) 0.2612(4) 0.150(2) Uani 1 1 d . .
F4 F 0.1805(8) 0.0950(6) 0.3738(6) 0.175(3) Uani 1 1 d . .
F5 F 0.4051(6) 0.1768(8) 0.4314(6) 0.174(3) Uani 1 1 d . .
F6 F 0.1409(8) 0.2543(9) 0.3157(9) 0.233(4) 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 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 '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
C5 C1 C2 108.3(5) . .
C5 C1 Se1 123.9(4) . .
C2 C1 Se1 127.8(4) . .
C5 C1 Fe1 69.6(3) . .
C2 C1 Fe1 70.0(3) . .
Se1 C1 Fe1 127.6(3) . .
C3 C2 C1 107.6(5) . .
C3 C2 Fe1 70.6(3) . .
C1 C2 Fe1 68.9(3) . .
C3 C2 H2A 126.2 . .
C1 C2 H2A 126.2 . .
Fe1 C2 H2A 126.2 . .
C4 C3 C2 108.2(5) . .
C4 C3 Fe1 69.6(3) . .
C2 C3 Fe1 69.1(3) . .
C4 C3 H3A 125.9 . .
C2 C3 H3A 125.9 . .
Fe1 C3 H3A 125.9 . .
C3 C4 C5 109.2(5) . .
C3 C4 Fe1 70.6(3) . .
C5 C4 Fe1 68.8(3) . .
C3 C4 H4A 125.4 . .
C5 C4 H4A 125.4 . .
Fe1 C4 H4A 125.4 . .
C1 C5 C4 106.6(5) . .
C1 C5 Fe1 69.4(3) . .
C4 C5 Fe1 70.2(3) . .
C1 C5 H5A 126.7 . .
C4 C5 H5A 126.7 . .
Fe1 C5 H5A 126.7 . .
C7 C6 C10 108.2(5) 2_665 2_665
C7 C6 Se2 127.4(4) 2_665 .
C10 C6 Se2 123.8(5) 2_665 .
C7 C6 Fe1 70.1(3) 2_665 2_665
C10 C6 Fe1 69.6(3) 2_665 2_665
Se2 C6 Fe1 119.4(3) . 2_665
C8 C7 C6 108.2(6) . 2_665
C8 C7 Fe1 70.0(3) . .
C6 C7 Fe1 69.0(3) 2_665 .
C8 C7 H7A 125.9 . .
C6 C7 H7A 125.9 2_665 .
Fe1 C7 H7A 125.9 . .
C7 C8 C9 107.2(6) . .
C7 C8 Fe1 69.4(3) . .
C9 C8 Fe1 69.3(4) . .
C7 C8 H8A 126.4 . .
C9 C8 H8A 126.4 . .
Fe1 C8 H8A 126.4 . .
C10 C9 C8 109.6(6) . .
C10 C9 Fe1 69.5(3) . .
C8 C9 Fe1 70.0(4) . .
C10 C9 H9A 125.2 . .
C8 C9 H9A 125.2 . .
Fe1 C9 H9A 125.2 . .
C9 C10 C6 106.8(6) . 2_665
C9 C10 Fe1 70.0(4) . .
C6 C10 Fe1 69.0(3) 2_665 .
C9 C10 H10A 126.6 . .
C6 C10 H10A 126.6 2_665 .
Fe1 C10 H10A 126.6 . .
C12 C11 Se1 112.0(3) . .
C12 C11 H11A 109.2 . .
Se1 C11 H11A 109.2 . .
C12 C11 H11B 109.2 . .
Se1 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
N1 C12 C11 113.8(4) . .
N1 C12 H12A 108.8 . .
C11 C12 H12A 108.8 . .
N1 C12 H12B 108.8 . .
C11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
N1 C13 C14 113.2(4) . .
N1 C13 H13A 108.9 . .
C14 C13 H13A 108.9 . .
N1 C13 H13B 108.9 . .
C14 C13 H13B 108.9 . .
H13A C13 H13B 107.8 . .
C13 C14 Se2 113.3(4) . .
C13 C14 H14A 108.9 . .
Se2 C14 H14A 108.9 . .
C13 C14 H14B 108.9 . .
Se2 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
N1 C15 C16 118.7(4) . .
N1 C15 H15A 107.6 . .
C16 C15 H15A 107.6 . .
N1 C15 H15B 107.6 . .
C16 C15 H15B 107.6 . .
H15A C15 H15B 107.1 . .
C21 C16 C17 118.3(6) . .
C21 C16 C15 120.6(6) . .
C17 C16 C15 121.0(6) . .
C16 C17 C18 119.6(7) . .
C16 C17 H17A 120.2 . .
C18 C17 H17A 120.2 . .
C19 C18 C17 122.0(9) . .
C19 C18 H18A 119.0 . .
C17 C18 H18A 119.0 . .
C18 C19 C20 119.6(8) . .
C18 C19 H19A 120.2 . .
C20 C19 H19A 120.2 . .
C19 C20 C21 120.6(8) . .
C19 C20 H20A 119.7 . .
C21 C20 H20A 119.7 . .
C16 C21 C20 119.9(7) . .
C16 C21 H21A 120.1 . .
C20 C21 H21A 120.1 . .
N2 C22 C23 179.1(8) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C1 Se1 C11 95.8(2) . .
C1 Se1 Cu1 104.96(16) . .
C11 Se1 Cu1 90.15(16) . .
C6 Se2 C14 100.5(2) . .
C6 Se2 Cu1 109.75(18) . .
C14 Se2 Cu1 91.46(18) . .
C6 Fe1 C1 115.3(2) 2_665 .
C6 Fe1 C10 41.4(2) 2_665 .
C1 Fe1 C10 145.9(3) . .
C6 Fe1 C5 109.9(2) 2_665 .
C1 Fe1 C5 41.0(2) . .
C10 Fe1 C5 113.8(3) . .
C6 Fe1 C9 68.3(3) 2_665 .
C1 Fe1 C9 173.3(3) . .
C10 Fe1 C9 40.5(3) . .
C5 Fe1 C9 144.5(3) . .
C6 Fe1 C7 40.9(2) 2_665 .
C1 Fe1 C7 110.5(2) . .
C10 Fe1 C7 69.2(3) . .
C5 Fe1 C7 135.0(2) . .
C9 Fe1 C7 68.1(3) . .
C6 Fe1 C2 146.2(2) 2_665 .
C1 Fe1 C2 41.1(2) . .
C10 Fe1 C2 171.7(2) . .
C5 Fe1 C2 69.2(2) . .
C9 Fe1 C2 132.8(3) . .
C7 Fe1 C2 114.7(2) . .
C6 Fe1 C8 68.8(3) 2_665 .
C1 Fe1 C8 134.1(3) . .
C10 Fe1 C8 69.0(3) . .
C5 Fe1 C8 174.4(3) . .
C9 Fe1 C8 40.7(3) . .
C7 Fe1 C8 40.6(2) . .
C2 Fe1 C8 108.7(3) . .
C6 Fe1 C4 134.8(3) 2_665 .
C1 Fe1 C4 68.2(2) . .
C10 Fe1 C4 109.0(3) . .
C5 Fe1 C4 41.0(2) . .
C9 Fe1 C4 113.7(3) . .
C7 Fe1 C4 175.0(3) . .
C2 Fe1 C4 67.7(2) . .
C8 Fe1 C4 143.6(3) . .
C6 Fe1 C3 173.0(2) 2_665 .
C1 Fe1 C3 68.3(2) . .
C10 Fe1 C3 132.4(2) . .
C5 Fe1 C3 68.6(2) . .
C9 Fe1 C3 108.7(3) . .
C7 Fe1 C3 144.8(3) . .
C2 Fe1 C3 40.3(2) . .
C8 Fe1 C3 113.4(3) . .
C4 Fe1 C3 39.8(2) . .
N2 Cu1 N1 116.06(19) . .
N2 Cu1 Se1 119.63(15) . .
N1 Cu1 Se1 90.92(13) . .
N2 Cu1 Se2 105.99(16) . .
N1 Cu1 Se2 90.12(13) . .
Se1 Cu1 Se2 128.14(4) . .
C12 N1 C13 109.6(4) . .
C12 N1 C15 110.8(4) . .
C13 N1 C15 112.7(4) . .
C12 N1 Cu1 108.5(3) . .
C13 N1 Cu1 108.6(3) . .
C15 N1 Cu1 106.5(3) . .
C22 N2 Cu1 172.6(5) . .
F2 P1 F6 95.9(5) . .
F2 P1 F1 94.1(4) . .
F6 P1 F1 89.0(4) . .
F2 P1 F4 88.4(4) . .
F6 P1 F4 87.3(5) . .
F1 P1 F4 175.8(5) . .
F2 P1 F3 172.6(5) . .
F6 P1 F3 90.8(5) . .
F1 P1 F3 89.0(4) . .
F4 P1 F3 89.0(4) . .
F2 P1 F5 89.1(5) . .
F6 P1 F5 174.3(5) . .
F1 P1 F5 93.2(4) . .
F4 P1 F5 90.3(4) . .
F3 P1 F5 84.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.417(7) .
C1 C2 1.426(7) .
C1 Se1 1.902(5) .
C1 Fe1 2.022(5) .
C2 C3 1.411(8) .
C2 Fe1 2.036(6) .
C2 H2A 0.9800 .
C3 C4 1.395(8) .
C3 Fe1 2.055(6) .
C3 H3A 0.9800 .
C4 C5 1.425(8) .
C4 Fe1 2.043(6) .
C4 H4A 0.9800 .
C5 Fe1 2.025(5) .
C5 H5A 0.9800 .
C6 C7 1.415(8) 2_665
C6 C10 1.427(8) 2_665
C6 Se2 1.908(6) .
C6 Fe1 2.017(6) 2_665
C7 C8 1.414(9) .
C7 C6 1.415(8) 2_665
C7 Fe1 2.032(6) .
C7 H7A 0.9800 .
C8 C9 1.415(10) .
C8 Fe1 2.040(6) .
C8 H8A 0.9800 .
C9 C10 1.403(9) .
C9 Fe1 2.031(6) .
C9 H9A 0.9800 .
C10 C6 1.427(8) 2_665
C10 Fe1 2.024(6) .
C10 H10A 0.9800 .
C11 C12 1.512(7) .
C11 Se1 1.969(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N1 1.470(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N1 1.485(7) .
C13 C14 1.510(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 Se2 1.983(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N1 1.488(7) .
C15 C16 1.512(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C21 1.374(9) .
C16 C17 1.385(8) .
C17 C18 1.390(10) .
C17 H17A 0.9300 .
C18 C19 1.329(12) .
C18 H18A 0.9300 .
C19 C20 1.352(12) .
C19 H19A 0.9300 .
C20 C21 1.407(10) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 N2 1.107(7) .
C22 C23 1.454(9) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
Se1 Cu1 2.4025(19) .
Se2 Cu1 2.4306(18) .
Fe1 C6 2.017(6) 2_665
Cu1 N2 1.953(5) .
Cu1 N1 2.185(4) .
P1 F2 1.510(6) .
P1 F6 1.517(7) .
P1 F1 1.521(6) .
P1 F4 1.535(6) .
P1 F3 1.555(6) .
P1 F5 1.585(6) .
