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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/7/03/78/7037882.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_7037882
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            'C44 H50 Cl4 Cu2 Fe2 I2 N2 Se4'
_chemical_formula_weight         1557.08
_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                117.235(2)
_cell_angle_beta                 92.895(2)
_cell_angle_gamma                97.974(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4214(17)
_cell_length_b                   11.3687(18)
_cell_length_c                   12.1274(19)
_cell_measurement_reflns_used    3056
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.57
_cell_volume                     1254.5(3)
_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 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  0.0260
_diffrn_reflns_av_unetI/netI     0.0415
_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       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8931
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.905
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.781
_exptl_absorpt_correction_T_max  0.5956
_exptl_absorpt_correction_T_min  0.5203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0622P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3480
_reflns_number_total             4371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04763c2.cif
_cod_data_source_block           QJC18
_cod_depositor_comments
'Adding full bibliography for 7037881--7037887.cif.'
_cod_database_code               7037882
_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   0.596
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 0.1993(5) -0.1955(5) 0.7726(5) 0.0363(13) Uani 1 1 d . .
C2 C 0.0998(6) -0.3126(6) 0.7138(5) 0.0439(14) Uani 1 1 d . .
H2A H 0.0062 -0.3146 0.6981 0.053 Uiso 1 1 calc R U
C3 C 0.1613(6) -0.4259(6) 0.6807(5) 0.0499(16) Uani 1 1 d . .
H3A H 0.1168 -0.5201 0.6400 0.060 Uiso 1 1 calc R U
C4 C 0.2969(6) -0.3801(6) 0.7210(5) 0.0481(15) Uani 1 1 d . .
H4A H 0.3625 -0.4368 0.7120 0.058 Uiso 1 1 calc R U
C5 C 0.3211(5) -0.2388(5) 0.7766(5) 0.0363(12) Uani 1 1 d . .
H5A H 0.4066 -0.1800 0.8125 0.044 Uiso 1 1 calc R U
C6 C 0.7280(5) 0.2028(5) 0.9483(4) 0.0338(12) Uani 1 1 d . .
C7 C 0.8594(5) 0.1841(6) 0.9594(5) 0.0401(13) Uani 1 1 d . .
H7A H 0.8887 0.0979 0.9328 0.048 Uiso 1 1 calc R U
C8 C 0.9398(6) 0.3130(7) 1.0155(5) 0.0475(15) Uani 1 1 d . .
H8A H 1.0350 0.3320 1.0365 0.057 Uiso 1 1 calc R U
C9 C 0.8584(6) 0.4106(6) 1.0393(5) 0.0481(15) Uani 1 1 d . .
H9A H 0.8882 0.5083 1.0794 0.058 Uiso 1 1 calc R U
C10 C 0.7282(5) 0.3437(6) 0.9974(5) 0.0399(13) Uani 1 1 d . .
H10A H 0.6514 0.3858 1.0013 0.048 Uiso 1 1 calc R U
C11 C 0.1556(5) -0.0063(6) 0.6818(6) 0.0444(14) Uani 1 1 d . .
H11A H 0.1002 -0.0883 0.6187 0.067 Uiso 1 1 calc R U
H11B H 0.1128 0.0683 0.6930 0.067 Uiso 1 1 calc R U
C12 C 0.2835(5) 0.0107(5) 0.6353(5) 0.0370(13) Uani 1 1 d . .
H12A H 0.3254 -0.0649 0.6223 0.056 Uiso 1 1 calc R U
H12B H 0.2672 0.0090 0.5551 0.056 Uiso 1 1 calc R U
C13 C 0.5078(5) 0.1312(6) 0.6883(5) 0.0397(13) Uani 1 1 d . .
H13A H 0.5613 0.2196 0.7380 0.060 Uiso 1 1 calc R U
H13B H 0.5061 0.1100 0.6011 0.060 Uiso 1 1 calc R U
C14 C 0.5708(6) 0.0302(6) 0.7083(5) 0.0415(14) Uani 1 1 d . .
H14A H 0.6585 0.0340 0.6852 0.062 Uiso 1 1 calc R U
H14B H 0.5217 -0.0592 0.6533 0.062 Uiso 1 1 calc R U
C15 C 0.3291(6) 0.2571(5) 0.7232(5) 0.0383(13) Uani 1 1 d . .
H15A H 0.3874 0.3372 0.7857 0.057 Uiso 1 1 calc R U
H15B H 0.2426 0.2605 0.7492 0.057 Uiso 1 1 calc R U
C16 C 0.3242(6) 0.2614(5) 0.5994(5) 0.0399(13) Uani 1 1 d . .
C17 C 0.2114(6) 0.2052(7) 0.5138(6) 0.0533(16) Uani 1 1 d . .
H17A H 0.1380 0.1645 0.5324 0.064 Uiso 1 1 calc R U
C18 C 0.2067(8) 0.2091(7) 0.4005(6) 0.0619(19) Uani 1 1 d . .
H18A H 0.1311 0.1693 0.3433 0.074 Uiso 1 1 calc R U
C19 C 0.3111(9) 0.2703(7) 0.3740(7) 0.067(2) Uani 1 1 d . .
H19A H 0.3067 0.2734 0.2987 0.080 Uiso 1 1 calc R U
C20 C 0.4246(9) 0.3285(6) 0.4567(7) 0.067(2) Uani 1 1 d . .
H20A H 0.4962 0.3711 0.4376 0.080 Uiso 1 1 calc R U
C21 C 0.4310(7) 0.3230(6) 0.5688(6) 0.0527(17) Uani 1 1 d . .
H21A H 0.5080 0.3610 0.6242 0.063 Uiso 1 1 calc R U
C22 C 0.1500(8) 0.6257(9) 0.2880(7) 0.083(2) Uani 1 1 d . .
H22A H 0.0824 0.5481 0.2372 0.099 Uiso 1 1 calc R U
H22B H 0.2243 0.6185 0.2417 0.099 Uiso 1 1 calc R U
Se1 Se 0.17195(5) -0.01442(5) 0.84084(5) 0.03930(17) Uani 1 1 d . .
Se2 Se 0.58054(5) 0.05962(5) 0.88201(5) 0.03625(16) Uani 1 1 d . .
Fe1 Fe 0.19521(7) -0.30005(7) 0.87021(7) 0.03069(19) Uani 1 1 d . .
Cu1 Cu 0.38066(7) 0.14921(7) 0.91066(6) 0.04005(19) Uani 1 1 d . .
N1 N 0.3733(4) 0.1364(4) 0.7212(4) 0.0283(9) Uani 1 1 d . .
I1 I 0.35210(4) 0.37054(4) 1.08628(3) 0.04809(14) Uani 1 1 d . .
Cl2 Cl 0.1958(3) 0.6222(3) 0.4223(2) 0.1035(8) Uani 1 1 d . .
Cl1 Cl 0.0916(3) 0.7713(3) 0.3122(2) 0.0983(7) 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'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 '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 107.6(5) . .
C2 C1 Se1 125.7(4) . .
C5 C1 Se1 126.7(4) . .
C2 C1 Fe1 69.8(3) . .
C5 C1 Fe1 69.5(3) . .
Se1 C1 Fe1 123.7(3) . .
C3 C2 C1 107.5(5) . .
C3 C2 Fe1 70.6(3) . .
C1 C2 Fe1 69.1(3) . .
C3 C2 H2A 126.3 . .
C1 C2 H2A 126.3 . .
Fe1 C2 H2A 126.3 . .
C4 C3 C2 108.6(5) . .
C4 C3 Fe1 69.5(3) . .
C2 C3 Fe1 68.8(3) . .
C4 C3 H3A 125.7 . .
C2 C3 H3A 125.7 . .
Fe1 C3 H3A 125.7 . .
C5 C4 C3 108.0(6) . .
C5 C4 Fe1 69.2(3) . .
C3 C4 Fe1 70.2(3) . .
C5 C4 H4A 126.0 . .
C3 C4 H4A 126.0 . .
Fe1 C4 H4A 126.0 . .
C4 C5 C1 108.3(5) . .
C4 C5 Fe1 70.4(3) . .
C1 C5 Fe1 69.2(3) . .
C4 C5 H5A 125.8 . .
C1 C5 H5A 125.8 . .
Fe1 C5 H5A 125.8 . .
C7 C6 C10 108.4(5) . .
C7 C6 Se2 123.9(4) . .
C10 C6 Se2 127.7(4) . .
C7 C6 Fe1 70.5(3) . 2_657
C10 C6 Fe1 70.4(3) . 2_657
Se2 C6 Fe1 123.7(3) . 2_657
C8 C7 C6 107.3(5) . .
C8 C7 Fe1 70.6(3) . 2_657
C6 C7 Fe1 68.4(3) . 2_657
C8 C7 H7A 126.4 . .
C6 C7 H7A 126.4 . .
Fe1 C7 H7A 126.4 2_657 .
C7 C8 C9 108.3(5) . .
C7 C8 Fe1 69.0(3) . 2_657
C9 C8 Fe1 69.6(3) . 2_657
C7 C8 H8A 125.8 . .
C9 C8 H8A 125.8 . .
Fe1 C8 H8A 125.8 2_657 .
C10 C9 C8 108.6(5) . .
C10 C9 Fe1 69.5(3) . 2_657
C8 C9 Fe1 70.0(3) . 2_657
C10 C9 H9A 125.7 . .
C8 C9 H9A 125.7 . .
Fe1 C9 H9A 125.7 2_657 .
C9 C10 C6 107.4(5) . .
C9 C10 Fe1 70.5(3) . 2_657
C6 C10 Fe1 68.3(3) . 2_657
C9 C10 H10A 126.3 . .
C6 C10 H10A 126.3 . .
Fe1 C10 H10A 126.3 2_657 .
C12 C11 Se1 113.6(4) . .
C12 C11 H11A 108.8 . .
Se1 C11 H11A 108.8 . .
C12 C11 H11B 108.8 . .
Se1 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
N1 C12 C11 113.6(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 114.3(5) . .
N1 C13 H13A 108.7 . .
C14 C13 H13A 108.7 . .
N1 C13 H13B 108.7 . .
C14 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C13 C14 Se2 113.4(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 115.3(4) . .
N1 C15 H15A 108.5 . .
C16 C15 H15A 108.5 . .
N1 C15 H15B 108.5 . .
C16 C15 H15B 108.5 . .
H15A C15 H15B 107.5 . .
C17 C16 C21 117.7(6) . .
C17 C16 C15 120.8(5) . .
C21 C16 C15 121.5(6) . .
C16 C17 C18 120.9(6) . .
C16 C17 H17A 119.5 . .
C18 C17 H17A 119.5 . .
C19 C18 C17 120.0(7) . .
C19 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C18 C19 C20 121.1(7) . .
C18 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
C19 C20 C21 119.3(6) . .
C19 C20 H20A 120.3 . .
C21 C20 H20A 120.3 . .
C20 C21 C16 121.0(7) . .
C20 C21 H21A 119.5 . .
C16 C21 H21A 119.5 . .
Cl2 C22 Cl1 113.5(4) . .
Cl2 C22 H22A 108.9 . .
Cl1 C22 H22A 108.9 . .
Cl2 C22 H22B 108.9 . .
Cl1 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C1 Se1 C11 97.0(2) . .
C1 Se1 Cu1 112.14(17) . .
C11 Se1 Cu1 89.89(16) . .
C6 Se2 C14 96.7(2) . .
C6 Se2 Cu1 110.14(17) . .
C14 Se2 Cu1 91.54(17) . .
C6 Fe1 C1 118.6(2) 2_657 .
C6 Fe1 C5 106.8(2) 2_657 .
C1 Fe1 C5 41.3(2) . .
C6 Fe1 C2 153.7(2) 2_657 .
C1 Fe1 C2 41.1(2) . .
C5 Fe1 C2 69.1(2) . .
C6 Fe1 C7 41.1(2) 2_657 2_657
C1 Fe1 C7 107.8(2) . 2_657
C5 Fe1 C7 127.2(2) . 2_657
C2 Fe1 C7 119.5(2) . 2_657
C6 Fe1 C10 41.3(2) 2_657 2_657
C1 Fe1 C10 153.0(2) . 2_657
C5 Fe1 C10 117.9(2) . 2_657
C2 Fe1 C10 164.0(2) . 2_657
C7 Fe1 C10 69.1(2) 2_657 2_657
C6 Fe1 C4 125.9(2) 2_657 .
C1 Fe1 C4 68.8(2) . .
C5 Fe1 C4 40.4(2) . .
C2 Fe1 C4 68.7(3) . .
C7 Fe1 C4 164.3(2) 2_657 .
C10 Fe1 C4 106.6(2) 2_657 .
C6 Fe1 C3 163.8(2) 2_657 .
C1 Fe1 C3 68.4(2) . .
C5 Fe1 C3 68.0(2) . .
C2 Fe1 C3 40.6(2) . .
C7 Fe1 C3 154.1(2) 2_657 .
C10 Fe1 C3 126.2(3) 2_657 .
C4 Fe1 C3 40.4(2) . .
C6 Fe1 C9 68.3(2) 2_657 2_657
C1 Fe1 C9 165.7(2) . 2_657
C5 Fe1 C9 151.9(2) . 2_657
C2 Fe1 C9 127.6(2) . 2_657
C7 Fe1 C9 68.3(2) 2_657 2_657
C10 Fe1 C9 40.0(2) 2_657 2_657
C4 Fe1 C9 118.6(3) . 2_657
C3 Fe1 C9 108.6(2) . 2_657
C6 Fe1 C8 68.2(2) 2_657 2_657
C1 Fe1 C8 127.9(2) . 2_657
C5 Fe1 C8 165.6(2) . 2_657
C2 Fe1 C8 108.9(2) . 2_657
C7 Fe1 C8 40.3(2) 2_657 2_657
C10 Fe1 C8 68.0(2) 2_657 2_657
C4 Fe1 C8 153.4(3) . 2_657
C3 Fe1 C8 120.5(2) . 2_657
C9 Fe1 C8 40.5(3) 2_657 2_657
N1 Cu1 Se2 90.39(11) . .
N1 Cu1 Se1 89.47(11) . .
Se2 Cu1 Se1 117.32(3) . .
N1 Cu1 I1 115.94(10) . .
Se2 Cu1 I1 125.51(3) . .
Se1 Cu1 I1 110.10(3) . .
C12 N1 C13 110.9(4) . .
C12 N1 C15 111.9(4) . .
C13 N1 C15 110.3(4) . .
C12 N1 Cu1 106.8(3) . .
C13 N1 Cu1 106.1(3) . .
C15 N1 Cu1 110.6(3) . .
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(8) .
C1 C5 1.430(8) .
C1 Se1 1.906(5) .
C1 Fe1 2.023(5) .
C2 C3 1.419(8) .
C2 Fe1 2.032(5) .
C2 H2A 0.9800 .
C3 C4 1.414(9) .
C3 Fe1 2.055(6) .
C3 H3A 0.9800 .
C4 C5 1.406(8) .
C4 Fe1 2.045(6) .
C4 H4A 0.9800 .
C5 Fe1 2.028(5) .
C5 H5A 0.9800 .
C6 C7 1.423(7) .
C6 C10 1.431(8) .
C6 Se2 1.908(5) .
C6 Fe1 2.014(5) 2_657
C7 C8 1.415(8) .
C7 Fe1 2.041(5) 2_657
C7 H7A 0.9800 .
C8 C9 1.424(9) .
C8 Fe1 2.061(5) 2_657
C8 H8A 0.9800 .
C9 C10 1.403(8) .
C9 Fe1 2.056(6) 2_657
C9 H9A 0.9800 .
C10 Fe1 2.043(5) 2_657
C10 H10A 0.9800 .
C11 C12 1.495(8) .
C11 Se1 1.974(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N1 1.473(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N1 1.479(6) .
C13 C14 1.501(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 Se2 1.971(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N1 1.497(6) .
C15 C16 1.522(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.389(8) .
C16 C21 1.390(8) .
C17 C18 1.394(9) .
C17 H17A 0.9300 .
C18 C19 1.342(10) .
C18 H18A 0.9300 .
C19 C20 1.379(10) .
C19 H19A 0.9300 .
C20 C21 1.387(9) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 Cl2 1.694(8) .
C22 Cl1 1.747(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
Se1 Cu1 2.4815(9) .
Se2 Cu1 2.4156(9) .
Fe1 C6 2.014(5) 2_657
Fe1 C7 2.041(5) 2_657
Fe1 C10 2.043(5) 2_657
Fe1 C9 2.056(6) 2_657
Fe1 C8 2.061(5) 2_657
Cu1 N1 2.232(4) .
Cu1 I1 2.5146(8) .
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 -0.9(6) . .
Se1 C1 C2 C3 -177.9(4) . .
Fe1 C1 C2 C3 -60.4(4) . .
C5 C1 C2 Fe1 59.5(4) . .
Se1 C1 C2 Fe1 -117.5(4) . .
C1 C2 C3 C4 1.4(6) . .
Fe1 C2 C3 C4 -58.1(4) . .
C1 C2 C3 Fe1 59.5(4) . .
C2 C3 C4 C5 -1.3(6) . .
Fe1 C3 C4 C5 -59.0(4) . .
C2 C3 C4 Fe1 57.7(4) . .
C3 C4 C5 C1 0.7(6) . .
Fe1 C4 C5 C1 -59.0(4) . .
C3 C4 C5 Fe1 59.7(4) . .
C2 C1 C5 C4 0.1(6) . .
Se1 C1 C5 C4 177.1(4) . .
Fe1 C1 C5 C4 59.8(4) . .
C2 C1 C5 Fe1 -59.6(4) . .
Se1 C1 C5 Fe1 117.4(4) . .
C10 C6 C7 C8 0.3(6) . .
Se2 C6 C7 C8 -178.4(4) . .
Fe1 C6 C7 C8 -60.2(4) 2_657 .
C10 C6 C7 Fe1 60.5(4) . 2_657
Se2 C6 C7 Fe1 -118.1(4) . 2_657
C6 C7 C8 C9 0.2(6) . .
Fe1 C7 C8 C9 -58.6(4) 2_657 .
C6 C7 C8 Fe1 58.8(4) . 2_657
C7 C8 C9 C10 -0.6(6) . .
Fe1 C8 C9 C10 -58.9(4) 2_657 .
C7 C8 C9 Fe1 58.3(4) . 2_657
C8 C9 C10 C6 0.8(6) . .
Fe1 C9 C10 C6 -58.5(4) 2_657 .
C8 C9 C10 Fe1 59.2(4) . 2_657
C7 C6 C10 C9 -0.6(6) . .
Se2 C6 C10 C9 177.9(4) . .
Fe1 C6 C10 C9 59.9(4) 2_657 .
C7 C6 C10 Fe1 -60.5(4) . 2_657
Se2 C6 C10 Fe1 118.1(4) . 2_657
Se1 C11 C12 N1 -61.6(5) . .
N1 C13 C14 Se2 -58.1(6) . .
N1 C15 C16 C17 90.2(7) . .
N1 C15 C16 C21 -90.8(6) . .
C21 C16 C17 C18 0.9(9) . .
C15 C16 C17 C18 179.9(5) . .
C16 C17 C18 C19 -1.5(10) . .
C17 C18 C19 C20 0.8(11) . .
C18 C19 C20 C21 0.4(10) . .
C19 C20 C21 C16 -0.9(9) . .
C17 C16 C21 C20 0.3(9) . .
C15 C16 C21 C20 -178.7(5) . .
C11 C12 N1 C13 164.8(4) . .
C11 C12 N1 C15 -71.6(5) . .
C11 C12 N1 Cu1 49.6(5) . .
C14 C13 N1 C12 -66.9(5) . .
C14 C13 N1 C15 168.6(4) . .
C14 C13 N1 Cu1 48.7(5) . .
C16 C15 N1 C12 -62.8(6) . .
C16 C15 N1 C13 61.2(6) . .
C16 C15 N1 Cu1 178.3(4) . .
