#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:46:29 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176058 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/74/7037435.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_7037435
loop_
_publ_author_name
'Ji, Wei'
'Qu, Jian'
'Jing, Su'
'Zhu, Dunru'
'Huang, Wei'
_publ_section_title
;
 Copper(i) halide clusters based upon ferrocenylchalcogenoether ligands:
 donors, halides and semi-rigidity effects on the geometry and catalytic
 activity.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1016
_journal_page_last               1024
_journal_paper_doi               10.1039/c5dt03993b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C21 H20 Cu Fe2 I Se2'
_chemical_formula_weight         732.43
_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
;
2015-11-13 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                106.724(3)
_cell_angle_beta                 101.129(3)
_cell_angle_gamma                93.864(3)
_cell_formula_units_Z            2
_cell_length_a                   7.219(2)
_cell_length_b                   11.326(3)
_cell_length_c                   14.135(4)
_cell_measurement_reflns_used    3922
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.79
_cell_volume                     1076.7(5)
_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  0.0268
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_laue_measured_fraction_full 0.986
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7438
_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         1.543
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.126
_exptl_absorpt_correction_T_max  0.6744
_exptl_absorpt_correction_T_min  0.3603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            maple
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.625
_refine_diff_density_min         -2.412
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0423
_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)+(0.0480P)²+5.4746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3176
_reflns_number_total             3753
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03993b2.cif
_cod_data_source_block           jwc4
_cod_depositor_comments
'Adding full bibliography for 7037430--7037437.cif.'
_cod_database_code               7037435
_audit_block_doi                 10.5517/cc1jlwkk
_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   0.360
_shelx_estimated_absorpt_t_max   0.674
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
I I 0.56564(7) 0.32166(4) -0.09432(4) 0.03743(15) Uani 1 1 d . .
Se1 Se 0.31042(9) 0.39064(7) 0.17018(5) 0.03491(19) Uani 1 1 d . U
Se2 Se 0.88356(9) 0.45742(7) 0.19028(6) 0.03461(19) Uani 1 1 d . U
Cu Cu 0.56168(13) 0.46339(9) 0.08649(7) 0.0411(2) Uani 1 1 d . U
Fe1 Fe 0.42174(13) 0.11120(9) 0.20011(8) 0.0316(2) Uani 1 1 d . .
Fe2 Fe 0.93524(13) 0.73211(10) 0.39077(8) 0.0360(3) Uani 1 1 d . .
C1 C 0.2548(9) 0.2157(6) 0.1355(5) 0.0317(15) Uani 1 1 d . .
C2 C 0.3155(10) 0.1240(7) 0.0585(6) 0.0392(17) Uani 1 1 d . .
H2A H 0.3915 0.1411 0.0123 0.047 Uiso 1 1 calc R U
C3 C 0.2534(12) 0.0061(7) 0.0623(7) 0.048(2) Uani 1 1 d . .
H3A H 0.2783 -0.0734 0.0194 0.058 Uiso 1 1 calc R U
C4 C 0.1503(11) 0.0219(9) 0.1400(7) 0.051(2) Uani 1 1 d . .
H4A H 0.0915 -0.0452 0.1597 0.061 Uiso 1 1 calc R U
C5 C 0.1518(9) 0.1508(8) 0.1867(6) 0.0426(19) Uani 1 1 d . .
H5A H 0.0907 0.1885 0.2423 0.051 Uiso 1 1 calc R U
C6 C 0.5372(14) 0.1614(15) 0.3488(7) 0.086(4) Uani 1 1 d . .
H6A H 0.4727 0.1961 0.4037 0.103 Uiso 1 1 calc R U
C7 C 0.5475(16) 0.0341(13) 0.3036(11) 0.090(5) Uani 1 1 d . .
H7A H 0.4932 -0.0365 0.3209 0.108 Uiso 1 1 calc R U
C8 C 0.6572(14) 0.0301(10) 0.2324(9) 0.077(4) Uani 1 1 d . .
H8A H 0.6901 -0.0456 0.1881 0.093 Uiso 1 1 calc R U
C9 C 0.7096(11) 0.1473(11) 0.2333(8) 0.063(3) Uani 1 1 d . .
H9A H 0.7864 0.1702 0.1896 0.075 Uiso 1 1 calc R U
C10 C 0.6388(13) 0.2280(8) 0.3039(8) 0.059(3) Uani 1 1 d . .
H10A H 0.6568 0.3187 0.3203 0.071 Uiso 1 1 calc R U
C11 C 1.0062(9) 0.6194(7) 0.2676(5) 0.0347(16) Uani 1 1 d . .
C12 C 1.1623(10) 0.6477(8) 0.3549(6) 0.046(2) Uani 1 1 d . .
H12A H 1.2236 0.5881 0.3846 0.055 Uiso 1 1 calc R U
C13 C 1.2117(10) 0.7794(8) 0.3884(6) 0.049(2) Uani 1 1 d . .
H13A H 1.3116 0.8266 0.4473 0.059 Uiso 1 1 calc R U
C14 C 1.0921(11) 0.8304(8) 0.3255(6) 0.050(2) Uani 1 1 d . .
H14A H 1.0937 0.9192 0.3329 0.060 Uiso 1 1 calc R U
C15 C 0.9656(10) 0.7329(7) 0.2502(6) 0.0392(17) Uani 1 1 d . .
H15A H 0.8655 0.7424 0.1962 0.047 Uiso 1 1 calc R U
C16 C 0.8664(14) 0.6839(10) 0.5089(8) 0.065(3) Uani 1 1 d . .
H16A H 0.9326 0.6300 0.5433 0.078 Uiso 1 1 calc R U
C17 C 0.9080(11) 0.8112(9) 0.5350(6) 0.052(2) Uani 1 1 d . .
H17A H 1.0095 0.8628 0.5913 0.062 Uiso 1 1 calc R U
C18 C 0.7811(12) 0.8550(9) 0.4676(6) 0.052(2) Uani 1 1 d . .
H18A H 0.7777 0.9418 0.4689 0.062 Uiso 1 1 calc R U
C19 C 0.6615(11) 0.7521(10) 0.3991(7) 0.059(3) Uani 1 1 d . .
H19A H 0.5594 0.7544 0.3431 0.071 Uiso 1 1 calc R U
C20 C 0.7108(14) 0.6441(10) 0.4226(8) 0.071(3) Uani 1 1 d . .
H20A H 0.6489 0.5587 0.3875 0.085 Uiso 1 1 calc R U
C21 C 0.0641(9) 0.4213(7) 0.1008(5) 0.0320(15) Uani 1 1 d . .
H21A H 0.0093 0.3488 0.0432 0.048 Uiso 1 1 calc R U
H21B H 0.0841 0.4910 0.0754 0.048 Uiso 1 1 calc R U
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'
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'
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
Cu I Cu 64.74(4) . 2_665
C1 Se1 C21 97.3(3) . .
C1 Se1 Cu 114.3(2) . .
C21 Se1 Cu 106.6(2) . .
C11 Se2 C21 95.8(3) . 1_655
C11 Se2 Cu 111.7(2) . .
C21 Se2 Cu 109.08(19) 1_655 .
Se2 Cu Se1 107.63(5) . .
Se2 Cu I 103.76(4) . .
Se1 Cu I 115.85(4) . .
Se2 Cu I 120.20(4) . 2_665
Se1 Cu I 94.37(4) . 2_665
I Cu I 115.26(4) . 2_665
Se2 Cu Cu 133.91(6) . 2_665
Se1 Cu Cu 118.43(5) . 2_665
I Cu Cu 58.24(4) . 2_665
I Cu Cu 57.02(3) 2_665 2_665
C6 Fe1 C7 41.2(5) . .
C6 Fe1 C5 106.4(4) . .
C7 Fe1 C5 123.4(5) . .
C6 Fe1 C10 40.0(5) . .
C7 Fe1 C10 67.8(4) . .
C5 Fe1 C10 121.4(4) . .
C6 Fe1 C1 123.0(5) . .
C7 Fe1 C1 160.6(6) . .
C5 Fe1 C1 41.7(3) . .
C10 Fe1 C1 107.4(3) . .
C6 Fe1 C8 67.4(5) . .
C7 Fe1 C8 40.2(5) . .
C5 Fe1 C8 161.2(5) . .
C10 Fe1 C8 66.0(4) . .
C1 Fe1 C8 156.8(5) . .
C6 Fe1 C9 66.7(4) . .
C7 Fe1 C9 67.1(4) . .
C5 Fe1 C9 156.7(4) . .
C10 Fe1 C9 39.1(4) . .
C1 Fe1 C9 121.8(4) . .
C8 Fe1 C9 39.0(4) . .
C6 Fe1 C4 122.2(5) . .
C7 Fe1 C4 108.1(4) . .
C5 Fe1 C4 40.8(3) . .
C10 Fe1 C4 157.5(4) . .
C1 Fe1 C4 68.7(3) . .
C8 Fe1 C4 126.1(4) . .
C9 Fe1 C4 161.8(4) . .
C6 Fe1 C2 160.5(5) . .
C7 Fe1 C2 157.0(6) . .
C5 Fe1 C2 69.2(3) . .
C10 Fe1 C2 124.9(4) . .
C1 Fe1 C2 41.2(3) . .
C8 Fe1 C2 122.7(4) . .
C9 Fe1 C2 109.5(4) . .
C4 Fe1 C2 67.6(3) . .
C6 Fe1 C3 158.1(5) . .
C7 Fe1 C3 122.3(5) . .
C5 Fe1 C3 68.9(3) . .
C10 Fe1 C3 160.7(4) . .
C1 Fe1 C3 68.6(3) . .
C8 Fe1 C3 109.8(4) . .
C9 Fe1 C3 125.8(4) . .
C4 Fe1 C3 40.4(4) . .
C2 Fe1 C3 39.8(3) . .
C11 Fe2 C19 122.6(3) . .
C11 Fe2 C12 41.8(3) . .
C19 Fe2 C12 158.9(4) . .
C11 Fe2 C17 162.5(3) . .
C19 Fe2 C17 67.5(3) . .
C12 Fe2 C17 123.9(3) . .
C11 Fe2 C16 127.1(4) . .
C19 Fe2 C16 67.9(4) . .
C12 Fe2 C16 108.5(4) . .
C17 Fe2 C16 39.6(4) . .
C11 Fe2 C20 109.4(3) . .
C19 Fe2 C20 40.5(4) . .
C12 Fe2 C20 123.0(4) . .
C17 Fe2 C20 68.0(4) . .
C16 Fe2 C20 41.1(4) . .
C11 Fe2 C18 156.2(3) . .
C19 Fe2 C18 40.0(4) . .
C12 Fe2 C18 159.8(3) . .
C17 Fe2 C18 40.6(3) . .
C16 Fe2 C18 67.7(4) . .
C20 Fe2 C18 68.1(4) . .
C11 Fe2 C13 68.9(3) . .
C19 Fe2 C13 159.0(4) . .
C12 Fe2 C13 41.0(3) . .
C17 Fe2 C13 106.7(3) . .
C16 Fe2 C13 121.3(4) . .
C20 Fe2 C13 158.1(5) . .
C18 Fe2 C13 122.5(4) . .
C11 Fe2 C15 40.8(3) . .
C19 Fe2 C15 108.3(3) . .
C12 Fe2 C15 69.1(3) . .
C17 Fe2 C15 154.8(4) . .
C16 Fe2 C15 164.2(4) . .
C20 Fe2 C15 126.1(4) . .
C18 Fe2 C15 120.1(3) . .
C13 Fe2 C15 67.8(3) . .
C11 Fe2 C14 68.5(3) . .
C19 Fe2 C14 124.0(4) . .
C12 Fe2 C14 68.5(4) . .
C17 Fe2 C14 119.6(4) . .
C16 Fe2 C14 154.6(4) . .
C20 Fe2 C14 161.6(5) . .
C18 Fe2 C14 106.0(4) . .
C13 Fe2 C14 39.8(4) . .
C15 Fe2 C14 40.4(3) . .
C2 C1 C5 107.4(7) . .
C2 C1 Se1 127.1(5) . .
C5 C1 Se1 125.4(6) . .
C2 C1 Fe1 70.6(4) . .
C5 C1 Fe1 69.0(4) . .
Se1 C1 Fe1 123.0(3) . .
C3 C2 C1 108.6(7) . .
C3 C2 Fe1 70.5(5) . .
C1 C2 Fe1 68.2(4) . .
C3 C2 H2A 125.7 . .
C1 C2 H2A 125.7 . .
Fe1 C2 H2A 125.7 . .
C2 C3 C4 108.0(7) . .
C2 C3 Fe1 69.7(4) . .
C4 C3 Fe1 69.2(5) . .
C2 C3 H3A 126.0 . .
C4 C3 H3A 126.0 . .
Fe1 C3 H3A 126.0 . .
C5 C4 C3 108.9(7) . .
C5 C4 Fe1 68.5(4) . .
C3 C4 Fe1 70.4(4) . .
C5 C4 H4A 125.6 . .
C3 C4 H4A 125.6 . .
Fe1 C4 H4A 125.6 . .
C4 C5 C1 107.1(7) . .
C4 C5 Fe1 70.7(4) . .
C1 C5 Fe1 69.3(4) . .
C4 C5 H5A 126.4 . .
C1 C5 H5A 126.4 . .
Fe1 C5 H5A 126.4 . .
C10 C6 C7 107.5(10) . .
C10 C6 Fe1 70.6(5) . .
C7 C6 Fe1 69.9(6) . .
C10 C6 H6A 126.2 . .
C7 C6 H6A 126.2 . .
Fe1 C6 H6A 126.2 . .
C8 C7 C6 105.7(9) . .
C8 C7 Fe1 70.2(6) . .
C6 C7 Fe1 68.9(5) . .
C8 C7 H7A 127.1 . .
C6 C7 H7A 127.1 . .
Fe1 C7 H7A 127.1 . .
C9 C8 C7 109.1(10) . .
C9 C8 Fe1 70.6(5) . .
C7 C8 Fe1 69.5(6) . .
C9 C8 H8A 125.4 . .
C7 C8 H8A 125.4 . .
Fe1 C8 H8A 125.4 . .
C8 C9 C10 109.1(10) . .
C8 C9 Fe1 70.4(5) . .
C10 C9 Fe1 70.2(5) . .
C8 C9 H9A 125.5 . .
C10 C9 H9A 125.5 . .
Fe1 C9 H9A 125.5 . .
C9 C10 C6 108.6(9) . .
C9 C10 Fe1 70.8(5) . .
C6 C10 Fe1 69.4(6) . .
C9 C10 H10A 125.7 . .
C6 C10 H10A 125.7 . .
Fe1 C10 H10A 125.7 . .
C15 C11 C12 107.7(7) . .
C15 C11 Se2 127.1(5) . .
C12 C11 Se2 125.2(6) . .
C15 C11 Fe2 70.5(4) . .
C12 C11 Fe2 69.4(4) . .
Se2 C11 Fe2 126.3(4) . .
C13 C12 C11 106.5(7) . .
C13 C12 Fe2 70.0(4) . .
C11 C12 Fe2 68.8(4) . .
C13 C12 H12A 126.8 . .
C11 C12 H12A 126.8 . .
Fe2 C12 H12A 126.8 . .
C14 C13 C12 109.1(7) . .
C14 C13 Fe2 70.4(4) . .
C12 C13 Fe2 69.0(4) . .
C14 C13 H13A 125.5 . .
C12 C13 H13A 125.5 . .
Fe2 C13 H13A 125.5 . .
C13 C14 C15 108.6(8) . .
C13 C14 Fe2 69.8(5) . .
C15 C14 Fe2 69.6(4) . .
C13 C14 H14A 125.7 . .
C15 C14 H14A 125.7 . .
Fe2 C14 H14A 125.7 . .
C14 C15 C11 108.1(7) . .
C14 C15 Fe2 70.0(5) . .
C11 C15 Fe2 68.7(4) . .
C14 C15 H15A 126.0 . .
C11 C15 H15A 126.0 . .
Fe2 C15 H15A 126.0 . .
C17 C16 C20 108.3(9) . .
C17 C16 Fe2 70.1(5) . .
C20 C16 Fe2 69.5(6) . .
C17 C16 H16A 125.9 . .
C20 C16 H16A 125.9 . .
Fe2 C16 H16A 125.9 . .
C16 C17 C18 108.9(8) . .
C16 C17 Fe2 70.3(5) . .
C18 C17 Fe2 70.0(4) . .
C16 C17 H17A 125.6 . .
C18 C17 H17A 125.6 . .
Fe2 C17 H17A 125.6 . .
C19 C18 C17 107.2(9) . .
C19 C18 Fe2 69.5(5) . .
C17 C18 Fe2 69.4(5) . .
C19 C18 H18A 126.4 . .
C17 C18 H18A 126.4 . .
Fe2 C18 H18A 126.4 . .
C18 C19 C20 109.3(8) . .
C18 C19 Fe2 70.5(4) . .
C20 C19 Fe2 70.1(5) . .
C18 C19 H19A 125.3 . .
C20 C19 H19A 125.3 . .
Fe2 C19 H19A 125.3 . .
C19 C20 C16 106.3(9) . .
C19 C20 Fe2 69.4(5) . .
C16 C20 Fe2 69.4(5) . .
C19 C20 H20A 126.8 . .
C16 C20 H20A 126.8 . .
Fe2 C20 H20A 126.8 . .
Se1 C21 Se2 112.5(3) . 1_455
Se1 C21 H21A 109.1 . .
Se2 C21 H21A 109.1 1_455 .
Se1 C21 H21B 109.1 . .
Se2 C21 H21B 109.1 1_455 .
H21A C21 H21B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I Cu 2.6044(12) .
I Cu 2.6400(12) 2_665
Se1 C1 1.894(7) .
Se1 C21 1.962(6) .
Se1 Cu 2.5606(13) .
Se2 C11 1.896(7) .
Se2 C21 1.968(7) 1_655
Se2 Cu 2.5136(13) .
Cu I 2.6401(12) 2_665
Cu Cu 2.808(2) 2_665
Fe1 C6 2.002(9) .
Fe1 C7 2.015(9) .
Fe1 C5 2.015(7) .
Fe1 C10 2.018(8) .
Fe1 C1 2.019(7) .
Fe1 C8 2.024(9) .
Fe1 C9 2.026(8) .
Fe1 C4 2.044(8) .
Fe1 C2 2.051(8) .
Fe1 C3 2.061(8) .
Fe2 C11 2.020(7) .
Fe2 C19 2.026(7) .
Fe2 C12 2.027(7) .
Fe2 C17 2.031(8) .
Fe2 C16 2.035(9) .
Fe2 C20 2.035(9) .
Fe2 C18 2.039(8) .
Fe2 C13 2.040(7) .
Fe2 C15 2.043(7) .
Fe2 C14 2.049(8) .
C1 C2 1.431(10) .
C1 C5 1.435(10) .
C2 C3 1.398(11) .
C2 H2A 0.9800 .
C3 C4 1.418(12) .
C3 H3A 0.9800 .
C4 C5 1.417(12) .
C4 H4A 0.9800 .
C5 H5A 0.9800 .
C6 C10 1.375(16) .
C6 C7 1.413(18) .
C6 H6A 0.9800 .
C7 C8 1.389(18) .
C7 H7A 0.9800 .
C8 C9 1.352(15) .
C8 H8A 0.9800 .
C9 C10 1.352(14) .
C9 H9A 0.9800 .
C10 H10A 0.9800 .
C11 C15 1.416(11) .
C11 C12 1.442(10) .
C12 C13 1.425(12) .
C12 H12A 0.9800 .
C13 C14 1.391(13) .
C13 H13A 0.9800 .
C14 C15 1.413(11) .
C14 H14A 0.9800 .
C15 H15A 0.9800 .
C16 C17 1.377(14) .
C16 C20 1.428(15) .
C16 H16A 0.9800 .
C17 C18 1.411(12) .
C17 H17A 0.9800 .
C18 C19 1.390(13) .
C18 H18A 0.9800 .
C19 C20 1.407(15) .
C19 H19A 0.9800 .
C20 H20A 0.9800 .
C21 Se2 1.968(7) 1_455
C21 H21A 0.9700 .
C21 H21B 0.9700 .
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
C21 Se1 C1 C2 102.1(6) .
Cu Se1 C1 C2 -9.9(7) .
C21 Se1 C1 C5 -81.8(6) .
Cu Se1 C1 C5 166.2(5) .
C21 Se1 C1 Fe1 -168.2(4) .
Cu Se1 C1 Fe1 79.8(4) .
C5 C1 C2 C3 -0.4(8) .
Se1 C1 C2 C3 176.3(5) .
Fe1 C1 C2 C3 59.1(5) .
C5 C1 C2 Fe1 -59.5(5) .
Se1 C1 C2 Fe1 117.2(5) .
C1 C2 C3 C4 1.1(8) .
Fe1 C2 C3 C4 58.8(5) .
C1 C2 C3 Fe1 -57.7(5) .
C2 C3 C4 C5 -1.4(9) .
Fe1 C3 C4 C5 57.8(5) .
C2 C3 C4 Fe1 -59.1(5) .
C3 C4 C5 C1 1.1(8) .
Fe1 C4 C5 C1 60.0(5) .
C3 C4 C5 Fe1 -58.9(5) .
C2 C1 C5 C4 -0.4(8) .
Se1 C1 C5 C4 -177.2(5) .
Fe1 C1 C5 C4 -60.9(5) .
C2 C1 C5 Fe1 60.5(5) .
Se1 C1 C5 Fe1 -116.2(5) .
C10 C6 C7 C8 0.1(11) .
Fe1 C6 C7 C8 61.0(7) .
C10 C6 C7 Fe1 -60.9(6) .
C6 C7 C8 C9 -0.5(11) .
Fe1 C7 C8 C9 59.7(7) .
C6 C7 C8 Fe1 -60.2(6) .
C7 C8 C9 C10 0.7(11) .
Fe1 C8 C9 C10 59.7(6) .
C7 C8 C9 Fe1 -59.0(7) .
C8 C9 C10 C6 -0.6(11) .
Fe1 C9 C10 C6 59.3(6) .
C8 C9 C10 Fe1 -59.9(6) .
C7 C6 C10 C9 0.3(11) .
Fe1 C6 C10 C9 -60.1(6) .
C7 C6 C10 Fe1 60.4(7) .
C21 Se2 C11 C15 93.1(6) 1_655
Cu Se2 C11 C15 -20.1(7) .
C21 Se2 C11 C12 -85.7(6) 1_655
Cu Se2 C11 C12 161.1(5) .
C21 Se2 C11 Fe2 -174.8(4) 1_655
Cu Se2 C11 Fe2 72.0(5) .
C15 C11 C12 C13 0.2(8) .
Se2 C11 C12 C13 179.2(5) .
Fe2 C11 C12 C13 -60.2(5) .
C15 C11 C12 Fe2 60.4(5) .
Se2 C11 C12 Fe2 -120.6(5) .
C11 C12 C13 C14 0.2(8) .
Fe2 C12 C13 C14 -59.2(5) .
C11 C12 C13 Fe2 59.4(5) .
C12 C13 C14 C15 -0.6(9) .
Fe2 C13 C14 C15 -58.9(5) .
C12 C13 C14 Fe2 58.3(5) .
C13 C14 C15 C11 0.7(8) .
Fe2 C14 C15 C11 -58.3(5) .
C13 C14 C15 Fe2 59.0(5) .
C12 C11 C15 C14 -0.5(8) .
Se2 C11 C15 C14 -179.6(5) .
Fe2 C11 C15 C14 59.1(5) .
C12 C11 C15 Fe2 -59.7(5) .
Se2 C11 C15 Fe2 121.3(5) .
C20 C16 C17 C18 0.4(9) .
Fe2 C16 C17 C18 59.6(6) .
C20 C16 C17 Fe2 -59.2(6) .
C16 C17 C18 C19 -0.3(9) .
Fe2 C17 C18 C19 59.5(5) .
C16 C17 C18 Fe2 -59.8(6) .
C17 C18 C19 C20 0.1(9) .
Fe2 C18 C19 C20 59.5(6) .
C17 C18 C19 Fe2 -59.4(5) .
C18 C19 C20 C16 0.1(9) .
Fe2 C19 C20 C16 59.9(6) .
C18 C19 C20 Fe2 -59.8(6) .
C17 C16 C20 C19 -0.3(9) .
Fe2 C16 C20 C19 -59.9(6) .
C17 C16 C20 Fe2 59.6(6) .
