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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/7/03/78/7037883.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_7037883
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 Br2 Cu2 Fe2 N4 Se4'
_chemical_formula_weight         1375.35
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 110.632(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.011(4)
_cell_length_b                   20.894(8)
_cell_length_c                   11.044(4)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.094
_cell_measurement_theta_min      2.203
_cell_volume                     2377.9(15)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1065
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16503
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.949
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.259
_exptl_absorpt_correction_T_max  0.6343
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.010
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4181
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0604
_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)+(0.0914P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2924
_reflns_number_total             4181
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04763c2.cif
_cod_data_source_block           a01
_cod_depositor_comments
'Adding full bibliography for 7037881--7037887.cif.'
_cod_original_cell_volume        2377.9(16)
_cod_database_code               7037883
_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   0.520
_shelx_estimated_absorpt_t_max   0.634
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
C1 C 0.8220(7) 0.1364(4) 0.9293(7) 0.0381(19) Uani 1 1 d . .
C2 C 0.8590(7) 0.1844(4) 0.8574(8) 0.041(2) Uani 1 1 d . .
H2A H 0.8907 0.1772 0.7862 0.049 Uiso 1 1 d R U
C3 C 0.8407(8) 0.2463(5) 0.9093(9) 0.054(2) Uani 1 1 d . .
H3A H 0.8594 0.2881 0.8801 0.064 Uiso 1 1 d R U
C4 C 0.7937(9) 0.2345(5) 1.0127(9) 0.054(2) Uani 1 1 d . .
H4A H 0.7746 0.2671 1.0671 0.065 Uiso 1 1 d R U
C5 C 0.7816(7) 0.1678(4) 1.0235(8) 0.044(2) Uani 1 1 d . .
H5A H 0.7524 0.1464 1.0872 0.053 Uiso 1 1 d R U
C6 C 0.8405(8) -0.1937(4) 0.9387(8) 0.044(2) Uani 1 1 d . .
H6A H 0.8104 -0.2011 1.0110 0.053 Uiso 1 1 d R U
C7 C 0.8678(8) -0.2424(4) 0.8604(8) 0.046(2) Uani 1 1 d . .
H7A H 0.8587 -0.2886 0.8694 0.055 Uiso 1 1 d R U
C8 C 0.9086(8) -0.2126(4) 0.7689(8) 0.044(2) Uani 1 1 d . .
H8A H 0.9334 -0.2342 0.7024 0.052 Uiso 1 1 d R U
C9 C 0.9107(7) -0.1441(4) 0.7901(7) 0.0346(18) Uani 1 1 d . .
C10 C 0.8688(7) -0.1337(4) 0.8968(7) 0.0370(18) Uani 1 1 d . .
H10A H 0.8604 -0.0922 0.9340 0.044 Uiso 1 1 d R U
C11 C 0.6603(8) 0.0380(5) 0.7685(8) 0.050(2) Uani 1 1 d . .
H11A H 0.6362 -0.0068 0.7581 0.060 Uiso 1 1 calc R U
H11B H 0.5939 0.0608 0.7901 0.060 Uiso 1 1 calc R U
C12 C 0.6635(7) 0.0634(5) 0.6412(8) 0.047(2) Uani 1 1 d . .
H12A H 0.5786 0.0576 0.5750 0.056 Uiso 1 1 calc R U
H12B H 0.6813 0.1090 0.6497 0.056 Uiso 1 1 calc R U
C13 C 0.7186(8) -0.0335(4) 0.5513(8) 0.046(2) Uani 1 1 d . .
H13A H 0.6515 -0.0307 0.4663 0.056 Uiso 1 1 calc R U
H13B H 0.6809 -0.0536 0.6091 0.056 Uiso 1 1 calc R U
C14 C 0.8291(9) -0.0753(5) 0.5430(8) 0.050(2) Uani 1 1 d . .
H14A H 0.8588 -0.0579 0.4769 0.060 Uiso 1 1 calc R U
H14B H 0.7955 -0.1179 0.5155 0.060 Uiso 1 1 calc R U
C15 C 0.7911(8) 0.0712(4) 0.4980(8) 0.045(2) Uani 1 1 d . .
H15A H 0.8633 0.0517 0.4808 0.054 Uiso 1 1 calc R U
H15B H 0.8190 0.1133 0.5342 0.054 Uiso 1 1 calc R U
C16 C 0.6798(7) 0.0797(4) 0.3697(8) 0.045(2) Uani 1 1 d . .
C17 C 0.5826(9) 0.1261(5) 0.3546(10) 0.060(3) Uani 1 1 d . .
H17A H 0.5841 0.1521 0.4234 0.072 Uiso 1 1 calc R U
C18 C 0.4840(10) 0.1321(6) 0.2338(13) 0.080(4) Uani 1 1 d . .
H18A H 0.4157 0.1601 0.2248 0.096 Uiso 1 1 calc R U
C19 C 0.4850(12) 0.0981(7) 0.1291(12) 0.085(4) Uani 1 1 d . .
H19A H 0.4206 0.1046 0.0489 0.102 Uiso 1 1 calc R U
C20 C 0.5816(11) 0.0541(6) 0.1423(9) 0.070(3) Uani 1 1 d . .
H20A H 0.5835 0.0308 0.0712 0.084 Uiso 1 1 calc R U
C21 C 0.6749(9) 0.0449(5) 0.2614(9) 0.055(2) Uani 1 1 d . .
H21A H 0.7380 0.0139 0.2701 0.065 Uiso 1 1 calc R U
C22 C 0.453(2) 0.1912(13) 0.691(2) 0.175(9) Uani 1 1 d D U
C23 C 0.435(3) 0.1856(13) 0.816(2) 0.214(11) Uani 1 1 d D U
H23A H 0.5137 0.1695 0.8791 0.321 Uiso 1 1 calc R U
H23B H 0.3653 0.1567 0.8075 0.321 Uiso 1 1 calc R U
H23C H 0.4157 0.2269 0.8419 0.321 Uiso 1 1 calc R U
Se1 Se 0.82564(8) 0.04670(4) 0.91172(8) 0.0416(3) Uani 1 1 d . .
Se2 Se 0.97794(8) -0.08254(4) 0.70457(8) 0.0413(3) Uani 1 1 d . .
Fe1 Fe 0.96941(10) 0.18948(5) 1.04903(11) 0.0345(3) Uani 1 1 d . .
Cu1 Cu 0.94522(9) 0.02532(5) 0.77111(10) 0.0433(3) Uani 1 1 d . .
N1 N 0.7623(6) 0.0316(3) 0.5983(6) 0.0401(16) Uani 1 1 d . .
N2 N 0.454(3) 0.1931(13) 0.585(3) 0.287(15) Uani 1 1 d D .
Br1 Br 1.11214(9) 0.09495(4) 0.76624(9) 0.0514(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 0.0033 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'
Br Br -0.2901 2.4595 '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'
Fe Fe 0.3463 0.8444 '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'
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
C2 C1 C5 107.8(8) . .
C2 C1 Se1 128.4(6) . .
C5 C1 Se1 123.7(6) . .
C2 C1 Fe1 70.0(5) . .
C5 C1 Fe1 69.9(4) . .
Se1 C1 Fe1 124.8(4) . .
C1 C2 C3 107.5(8) . .
C1 C2 Fe1 69.0(4) . .
C3 C2 Fe1 70.1(5) . .
C1 C2 H2A 126.4 . .
C3 C2 H2A 126.2 . .
Fe1 C2 H2A 126.2 . .
C4 C3 C2 107.4(8) . .
C4 C3 Fe1 69.5(5) . .
C2 C3 Fe1 68.3(5) . .
C4 C3 H3A 126.4 . .
C2 C3 H3A 126.2 . .
Fe1 C3 H3A 126.3 . .
C5 C4 C3 108.0(8) . .
C5 C4 Fe1 69.0(5) . .
C3 C4 Fe1 69.8(5) . .
C5 C4 H4A 126.1 . .
C3 C4 H4A 125.9 . .
Fe1 C4 H4A 126.1 . .
C4 C5 C1 109.3(8) . .
C4 C5 Fe1 70.7(5) . .
C1 C5 Fe1 69.0(4) . .
C4 C5 H5A 125.3 . .
C1 C5 H5A 125.5 . .
Fe1 C5 H5A 125.2 . .
C10 C6 C7 108.4(7) . .
C10 C6 Fe1 69.2(4) . 3_757
C7 C6 Fe1 69.2(5) . 3_757
C10 C6 H6A 125.8 . .
C7 C6 H6A 125.7 . .
Fe1 C6 H6A 125.7 3_757 .
C8 C7 C6 108.1(8) . .
C8 C7 Fe1 70.1(5) . 3_757
C6 C7 Fe1 69.8(5) . 3_757
C8 C7 H7A 125.9 . .
C6 C7 H7A 126.0 . .
Fe1 C7 H7A 126.0 3_757 .
C7 C8 C9 108.4(8) . .
C7 C8 Fe1 70.1(5) . 3_757
C9 C8 Fe1 68.9(4) . 3_757
C7 C8 H8A 125.9 . .
C9 C8 H8A 125.7 . .
Fe1 C8 H8A 125.9 3_757 .
C10 C9 C8 107.1(7) . .
C10 C9 Se2 127.3(6) . .
C8 C9 Se2 125.2(6) . .
C10 C9 Fe1 69.5(4) . 3_757
C8 C9 Fe1 69.5(4) . 3_757
Se2 C9 Fe1 120.3(4) . 3_757
C6 C10 C9 108.0(7) . .
C6 C10 Fe1 70.4(5) . 3_757
C9 C10 Fe1 69.5(4) . 3_757
C6 C10 H10A 126.0 . .
C9 C10 H10A 126.0 . .
Fe1 C10 H10A 126.0 3_757 .
C12 C11 Se1 113.5(5) . .
C12 C11 H11A 108.9 . .
Se1 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
Se1 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N1 C12 C11 113.4(7) . .
N1 C12 H12A 108.9 . .
C11 C12 H12A 108.9 . .
N1 C12 H12B 108.9 . .
C11 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
N1 C13 C14 112.3(7) . .
N1 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
N1 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.9 . .
C13 C14 Se2 114.7(6) . .
C13 C14 H14A 108.6 . .
Se2 C14 H14A 108.6 . .
C13 C14 H14B 108.6 . .
Se2 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
N1 C15 C16 116.2(6) . .
N1 C15 H15A 108.2 . .
C16 C15 H15A 108.2 . .
N1 C15 H15B 108.2 . .
C16 C15 H15B 108.2 . .
H15A C15 H15B 107.4 . .
C21 C16 C17 117.5(8) . .
C21 C16 C15 121.1(8) . .
C17 C16 C15 121.2(9) . .
C18 C17 C16 118.5(10) . .
C18 C17 H17A 120.7 . .
C16 C17 H17A 120.7 . .
C19 C18 C17 121.8(11) . .
C19 C18 H18A 119.1 . .
C17 C18 H18A 119.1 . .
C18 C19 C20 119.8(10) . .
C18 C19 H19A 120.1 . .
C20 C19 H19A 120.1 . .
C21 C20 C19 119.1(11) . .
C21 C20 H20A 120.5 . .
C19 C20 H20A 120.5 . .
C20 C21 C16 123.1(10) . .
C20 C21 H21A 118.5 . .
C16 C21 H21A 118.5 . .
N2 C22 C23 173(3) . .
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 97.4(4) . .
C1 Se1 Cu1 106.7(2) . .
C11 Se1 Cu1 91.5(2) . .
C9 Se2 C14 99.1(3) . .
C9 Se2 Cu1 110.6(2) . .
C14 Se2 Cu1 92.2(3) . .
C1 Fe1 C10 107.2(3) . 3_757
C1 Fe1 C9 116.0(3) . 3_757
C10 Fe1 C9 41.0(3) 3_757 3_757
C1 Fe1 C5 41.1(3) . .
C10 Fe1 C5 130.8(4) 3_757 .
C9 Fe1 C5 109.4(3) 3_757 .
C1 Fe1 C2 41.0(3) . .
C10 Fe1 C2 114.6(3) 3_757 .
C9 Fe1 C2 148.0(3) 3_757 .
C5 Fe1 C2 68.9(3) . .
C1 Fe1 C7 168.3(4) . 3_757
C10 Fe1 C7 68.9(3) 3_757 3_757
C9 Fe1 C7 68.8(3) 3_757 3_757
C5 Fe1 C7 149.4(4) . 3_757
C2 Fe1 C7 129.5(4) . 3_757
C1 Fe1 C8 150.4(3) . 3_757
C10 Fe1 C8 69.1(3) 3_757 3_757
C9 Fe1 C8 41.6(3) 3_757 3_757
C5 Fe1 C8 118.1(4) . 3_757
C2 Fe1 C8 168.1(4) . 3_757
C7 Fe1 C8 39.8(3) 3_757 3_757
C1 Fe1 C6 129.1(3) . 3_757
C10 Fe1 C6 40.4(3) 3_757 3_757
C9 Fe1 C6 68.3(3) 3_757 3_757
C5 Fe1 C6 168.9(4) . 3_757
C2 Fe1 C6 107.0(3) . 3_757
C7 Fe1 C6 41.0(3) 3_757 3_757
C8 Fe1 C6 67.9(4) 3_757 3_757
C1 Fe1 C4 69.0(4) . .
C10 Fe1 C4 169.8(4) 3_757 .
C9 Fe1 C4 131.2(4) 3_757 .
C5 Fe1 C4 40.3(4) . .
C2 Fe1 C4 69.2(4) . .
C7 Fe1 C4 116.7(4) 3_757 .
C8 Fe1 C4 109.3(4) 3_757 .
C6 Fe1 C4 149.3(4) 3_757 .
C1 Fe1 C3 69.3(3) . .
C10 Fe1 C3 148.1(3) 3_757 .
C9 Fe1 C3 169.7(4) 3_757 .
C5 Fe1 C3 68.2(4) . .
C2 Fe1 C3 41.6(3) . .
C7 Fe1 C3 107.9(3) 3_757 .
C8 Fe1 C3 129.8(4) 3_757 .
C6 Fe1 C3 116.1(4) 3_757 .
C4 Fe1 C3 40.6(4) . .
N1 Cu1 Br1 114.74(17) . .
N1 Cu1 Se1 90.39(18) . .
Br1 Cu1 Se1 120.54(5) . .
N1 Cu1 Se2 88.93(17) . .
Br1 Cu1 Se2 111.37(5) . .
Se1 Cu1 Se2 122.64(5) . .
C13 N1 C12 109.8(6) . .
C13 N1 C15 112.1(6) . .
C12 N1 C15 110.9(7) . .
C13 N1 Cu1 109.3(5) . .
C12 N1 Cu1 107.1(5) . .
C15 N1 Cu1 107.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.424(11) .
C1 C5 1.427(11) .
C1 Se1 1.886(8) .
C1 Fe1 2.025(8) .
C2 C3 1.457(12) .
C2 Fe1 2.038(8) .
C2 H2A 0.9787 .
C3 C4 1.432(13) .
C3 Fe1 2.063(9) .
C3 H3A 0.9782 .
C4 C5 1.410(13) .
C4 Fe1 2.059(9) .
C4 H4A 0.9785 .
C5 Fe1 2.037(8) .
C5 H5A 0.9783 .
C6 C10 1.410(11) .
C6 C7 1.434(12) .
C6 Fe1 2.051(8) 3_757
C6 H6A 0.9783 .
C7 C8 1.391(12) .
C7 Fe1 2.043(8) 3_757
C7 H7A 0.9780 .
C8 C9 1.449(11) .
C8 Fe1 2.044(8) 3_757
C8 H8A 0.9785 .
C9 C10 1.426(11) .
C9 Se2 1.894(8) .
C9 Fe1 2.036(8) 3_757
C10 Fe1 2.035(7) 3_757
C10 H10A 0.9782 .
C11 C12 1.515(12) .
C11 Se1 1.955(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N1 1.488(11) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N1 1.476(10) .
C13 C14 1.526(13) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 Se2 1.958(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N1 1.503(10) .
C15 C16 1.522(11) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C21 1.384(13) .
C16 C17 1.410(13) .
C17 C18 1.397(14) .
C17 H17A 0.9300 .
C18 C19 1.361(17) .
C18 H18A 0.9300 .
C19 C20 1.375(17) .
C19 H19A 0.9300 .
C20 C21 1.368(13) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 N2 1.172(16) .
C22 C23 1.460(17) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
Se1 Cu1 2.4054(14) .
Se2 Cu1 2.4364(16) .
Fe1 C10 2.035(7) 3_757
Fe1 C9 2.036(8) 3_757
Fe1 C7 2.043(8) 3_757
Fe1 C8 2.044(8) 3_757
Fe1 C6 2.051(8) 3_757
Cu1 N1 2.237(6) .
Cu1 Br1 2.3594(15) .
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_4
C5 C1 C2 C3 0.1(9) . .
Se1 C1 C2 C3 -178.9(6) . .
Fe1 C1 C2 C3 -59.8(5) . .
C5 C1 C2 Fe1 59.9(5) . .
Se1 C1 C2 Fe1 -119.1(6) . .
C1 C2 C3 C4 0.4(9) . .
Fe1 C2 C3 C4 -58.7(6) . .
C1 C2 C3 Fe1 59.1(5) . .
C2 C3 C4 C5 -0.7(10) . .
Fe1 C3 C4 C5 -58.6(6) . .
C2 C3 C4 Fe1 57.9(6) . .
C3 C4 C5 C1 0.8(10) . .
Fe1 C4 C5 C1 -58.4(5) . .
C3 C4 C5 Fe1 59.1(6) . .
C2 C1 C5 C4 -0.5(9) . .
Se1 C1 C5 C4 178.5(6) . .
Fe1 C1 C5 C4 59.4(6) . .
C2 C1 C5 Fe1 -60.0(5) . .
Se1 C1 C5 Fe1 119.1(6) . .
C10 C6 C7 C8 -1.7(9) . .
Fe1 C6 C7 C8 -59.9(6) 3_757 .
C10 C6 C7 Fe1 58.2(5) . 3_757
C6 C7 C8 C9 1.3(9) . .
Fe1 C7 C8 C9 -58.4(5) 3_757 .
C6 C7 C8 Fe1 59.7(6) . 3_757
C7 C8 C9 C10 -0.4(9) . .
Fe1 C8 C9 C10 -59.6(5) 3_757 .
C7 C8 C9 Se2 172.4(6) . .
Fe1 C8 C9 Se2 113.3(6) 3_757 .
C7 C8 C9 Fe1 59.1(6) . 3_757
C7 C6 C10 C9 1.4(9) . .
Fe1 C6 C10 C9 59.6(5) 3_757 .
C7 C6 C10 Fe1 -58.2(6) . 3_757
C8 C9 C10 C6 -0.6(8) . .
Se2 C9 C10 C6 -173.3(6) . .
Fe1 C9 C10 C6 -60.2(5) 3_757 .
C8 C9 C10 Fe1 59.6(5) . 3_757
Se2 C9 C10 Fe1 -113.0(6) . 3_757
Se1 C11 C12 N1 58.7(9) . .
N1 C13 C14 Se2 55.7(8) . .
N1 C15 C16 C21 -102.5(10) . .
N1 C15 C16 C17 81.7(11) . .
C21 C16 C17 C18 3.2(13) . .
C15 C16 C17 C18 179.1(8) . .
C16 C17 C18 C19 -5.1(16) . .
C17 C18 C19 C20 3.3(18) . .
C18 C19 C20 C21 0.4(16) . .
C19 C20 C21 C16 -2.3(15) . .
C17 C16 C21 C20 0.5(13) . .
C15 C16 C21 C20 -175.5(8) . .
C2 C1 Se1 C11 -82.7(7) . .
C5 C1 Se1 C11 98.4(7) . .
Fe1 C1 Se1 C11 -173.9(5) . .
C2 C1 Se1 Cu1 11.1(7) . .
C5 C1 Se1 Cu1 -167.8(6) . .
Fe1 C1 Se1 Cu1 -80.1(5) . .
C10 C9 Se2 C14 -107.4(7) . .
C8 C9 Se2 C14 81.2(7) . .
Fe1 C9 Se2 C14 166.4(4) 3_757 .
C10 C9 Se2 Cu1 -11.6(7) . .
C8 C9 Se2 Cu1 177.1(6) . .
Fe1 C9 Se2 Cu1 -97.8(4) 3_757 .
C14 C13 N1 C12 -163.4(7) . .
C14 C13 N1 C15 72.9(8) . .
C14 C13 N1 Cu1 -46.1(8) . .
C11 C12 N1 C13 73.7(8) . .
C11 C12 N1 C15 -162.0(7) . .
C11 C12 N1 Cu1 -44.9(8) . .
C16 C15 N1 C13 57.9(10) . .
C16 C15 N1 C12 -65.2(10) . .
C16 C15 N1 Cu1 178.0(6) . .
