#------------------------------------------------------------------------------
#$Date: 2015-05-08 18:13:42 +0300 (Fri, 08 May 2015) $
#$Revision: 135723 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220111.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_7220111
loop_
_publ_author_name
'Liu, Yu-Qing'
'Ji, Wei'
'Zhou, Hai-Yan'
'Li, Yu'
'Jing, Su'
'Zhu, Dunru'
'Zhang, jian'
_publ_section_title
;
 Anthracene-based ferrocenylselenoethers: syntheses, crystal structures,
 Cu(I) complexes and sensoring property
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA06591G
_journal_year                    2015
_chemical_formula_sum            'C84 H68 Br2 Cu2 Fe2 O4 Se4'
_chemical_formula_weight         1855.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-09 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                94.931(2)
_cell_angle_beta                 102.002(2)
_cell_angle_gamma                90.115(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4445(11)
_cell_length_b                   14.2012(18)
_cell_length_c                   15.5454(19)
_cell_measurement_temperature    296(2)
_cell_volume                     1816.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12972
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    4.125
_exptl_absorpt_correction_T_max  0.6161
_exptl_absorpt_correction_T_min  0.5766
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                4648
_reflns_number_total             6323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra06591g2.cif
_cod_data_source_block           sjc3
_cod_database_code               7220111
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Se2 Se 0.14607(5) 0.78879(3) 0.54905(3) 0.04532(12) Uani 1 1 d .
Se1 Se 0.31299(5) 0.96331(3) 0.38954(3) 0.04775(13) Uani 1 1 d .
Br Br 0.15853(5) 1.06842(3) 0.60366(3) 0.05563(14) Uani 1 1 d .
Fe1 Fe 0.39384(7) 0.73070(4) 0.40291(4) 0.04138(15) Uani 1 1 d .
Cu Cu 0.12409(6) 0.94000(3) 0.48490(3) 0.05174(15) Uani 1 1 d .
C31 C 0.1200(6) 0.5175(4) 0.6518(4) 0.0770(15) Uani 1 1 d .
H31A H 0.1036 0.5669 0.6155 0.092 Uiso 1 1 calc R
O2 O 0.1104(3) 0.7025(2) 0.73130(18) 0.0546(7) Uani 1 1 d .
O1 O 0.1788(4) 1.1070(2) 0.1653(2) 0.0646(9) Uani 1 1 d .
C2 C 0.4546(5) 0.7990(3) 0.3035(2) 0.0478(10) Uani 1 1 d .
H2A H 0.5583 0.8307 0.3047 0.057 Uiso 1 1 calc R
C6 C 0.3414(5) 0.7355(3) 0.5239(2) 0.0444(10) Uani 1 1 d .
C9 C 0.5185(6) 0.6325(3) 0.4770(3) 0.0607(12) Uani 1 1 d .
H9A H 0.5656 0.5752 0.4537 0.073 Uiso 1 1 calc R
C1 C 0.3177(5) 0.8403(3) 0.3309(2) 0.0421(9) Uani 1 1 d .
C29 C 0.1284(5) 0.6284(3) 0.7843(3) 0.0505(11) Uani 1 1 d .
C13 C 0.2619(5) 1.1648(3) 0.1216(3) 0.0556(11) Uani 1 1 d .
C26 C 0.3067(5) 1.2566(3) 0.1610(3) 0.0531(11) Uani 1 1 d .
C21 C 0.3902(5) 1.3162(3) 0.1138(3) 0.0600(12) Uani 1 1 d .
C5 C 0.1938(5) 0.7705(3) 0.3180(2) 0.0457(10) Uani 1 1 d .
H5A H 0.0859 0.7794 0.3311 0.055 Uiso 1 1 calc R
C4 C 0.2520(5) 0.6863(3) 0.2832(3) 0.0524(11) Uani 1 1 d .
H4A H 0.1921 0.6259 0.2683 0.063 Uiso 1 1 calc R
C7 C 0.4869(5) 0.7850(3) 0.5285(3) 0.0521(11) Uani 1 1 d .
H7A H 0.5085 0.8520 0.5483 0.063 Uiso 1 1 calc R
C8 C 0.5974(6) 0.7209(4) 0.4995(3) 0.0603(12) Uani 1 1 d .
H8A H 0.7085 0.7359 0.4950 0.072 Uiso 1 1 calc R
C42 C 0.1343(5) 0.6478(4) 0.8746(3) 0.0599(12) Uani 1 1 d .
C10 C 0.3600(6) 0.6395(3) 0.4923(3) 0.0552(11) Uani 1 1 d .
H10A H 0.2783 0.5885 0.4830 0.066 Uiso 1 1 calc R
C28 C 0.2624(5) 0.7476(3) 0.7306(3) 0.0508(11) Uani 1 1 d .
H28A H 0.3326 0.7028 0.7070 0.061 Uiso 1 1 calc R
H28B H 0.3158 0.7703 0.7903 0.061 Uiso 1 1 calc R
C30 C 0.1358(5) 0.5372(3) 0.7444(4) 0.0629(13) Uani 1 1 d .
C11 C 0.1797(5) 1.0280(3) 0.2939(3) 0.0592(12) Uani 1 1 d .
H11A H 0.0906 0.9867 0.2630 0.071 Uiso 1 1 calc R
H11B H 0.1346 1.0843 0.3186 0.071 Uiso 1 1 calc R
C12 C 0.2801(5) 1.0551(3) 0.2298(3) 0.0631(13) Uani 1 1 d .
H12A H 0.3728 1.0938 0.2606 0.076 Uiso 1 1 calc R
H12B H 0.3191 0.9989 0.2014 0.076 Uiso 1 1 calc R
C27 C 0.2298(5) 0.8283(3) 0.6744(2) 0.0512(11) Uani 1 1 d .
H27A H 0.3293 0.8647 0.6802 0.061 Uiso 1 1 calc R
H27B H 0.1520 0.8693 0.6958 0.061 Uiso 1 1 calc R
C3 C 0.4124(5) 0.7031(3) 0.2741(3) 0.0528(11) Uani 1 1 d .
H3A H 0.4829 0.6563 0.2520 0.063 Uiso 1 1 calc R
C19 C 0.3721(6) 1.1932(4) -0.0066(3) 0.0670(13) Uani 1 1 d .
C14 C 0.2907(6) 1.1319(4) 0.0390(3) 0.0678(13) Uani 1 1 d .
C25 C 0.2730(6) 1.2919(4) 0.2436(3) 0.0665(13) Uani 1 1 d .
H25A H 0.2169 1.2539 0.2735 0.080 Uiso 1 1 calc R
C22 C 0.4411(6) 1.4088(4) 0.1544(4) 0.0787(16) Uani 1 1 d .
H22A H 0.4973 1.4489 0.1265 0.094 Uiso 1 1 calc R
C20 C 0.4228(6) 1.2830(4) 0.0329(4) 0.0712(15) Uani 1 1 d .
H20A H 0.4799 1.3218 0.0042 0.085 Uiso 1 1 calc R
C41 C 0.1157(6) 0.7402(4) 0.9134(3) 0.0705(14) Uani 1 1 d .
H41A H 0.1002 0.7903 0.8780 0.085 Uiso 1 1 calc R
C40 C 0.1199(7) 0.7566(5) 1.0010(4) 0.102(2) Uani 1 1 d .
H40A H 0.1051 0.8172 1.0257 0.122 Uiso 1 1 calc R
C39 C 0.1472(10) 0.6802(8) 1.0540(4) 0.130(3) Uani 1 1 d .
H39A H 0.1538 0.6917 1.1145 0.156 Uiso 1 1 calc R
C15 C 0.2379(8) 1.0406(4) -0.0030(4) 0.0973(19) Uani 1 1 d .
H15A H 0.1854 0.9995 0.0259 0.117 Uiso 1 1 calc R
C36 C 0.1725(6) 0.4795(5) 0.8901(5) 0.095(2) Uani 1 1 d .
H36A H 0.1914 0.4298 0.9258 0.114 Uiso 1 1 calc R
C35 C 0.1594(6) 0.4613(4) 0.8006(5) 0.0811(17) Uani 1 1 d .
C37 C 0.1582(6) 0.5699(5) 0.9284(4) 0.0794(17) Uani 1 1 d .
C38 C 0.1639(8) 0.5923(7) 1.0207(5) 0.119(3) Uani 1 1 d .
H38A H 0.1797 0.5440 1.0582 0.143 Uiso 1 1 calc R
C18 C 0.3998(8) 1.1600(6) -0.0907(4) 0.108(2) Uani 1 1 d .
H18A H 0.4566 1.1982 -0.1201 0.130 Uiso 1 1 calc R
C16 C 0.2633(10) 1.0132(6) -0.0845(5) 0.133(3) Uani 1 1 d .
H16A H 0.2266 0.9539 -0.1114 0.160 Uiso 1 1 calc R
C24 C 0.3215(7) 1.3802(4) 0.2791(4) 0.0828(16) Uani 1 1 d .
H24A H 0.2987 1.4028 0.3331 0.099 Uiso 1 1 calc R
C23 C 0.4065(7) 1.4377(4) 0.2341(5) 0.0914(18) Uani 1 1 d .
H23A H 0.4406 1.4978 0.2599 0.110 Uiso 1 1 calc R
C44 C 0.1710(7) 0.3673(5) 0.7582(6) 0.109(3) Uani 1 1 d .
H44A H 0.1876 0.3159 0.7920 0.131 Uiso 1 1 calc R
C33 C 0.1582(8) 0.3544(5) 0.6720(7) 0.119(3) Uani 1 1 d .
H33A H 0.1693 0.2935 0.6471 0.142 Uiso 1 1 calc R
C32 C 0.1284(7) 0.4280(5) 0.6154(5) 0.103(2) Uani 1 1 d .
H32A H 0.1149 0.4152 0.5546 0.123 Uiso 1 1 calc R
C17 C 0.3451(10) 1.0738(6) -0.1288(4) 0.129(3) Uani 1 1 d .
H17A H 0.3615 1.0541 -0.1848 0.155 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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
C6 Se2 C27 97.43(17) . .
C6 Se2 Cu 105.10(11) . .
C27 Se2 Cu 101.62(11) . .
C1 Se1 C11 100.02(18) . .
C1 Se1 Cu 101.96(11) . .
C11 Se1 Cu 102.28(13) . .
Cu Br Cu 68.79(2) . 2_576
C6 Fe1 C1 116.34(15) . .
C6 Fe1 C5 107.64(16) . .
C1 Fe1 C5 40.76(15) . .
C6 Fe1 C7 40.47(15) . .
C1 Fe1 C7 107.49(16) . .
C5 Fe1 C7 128.62(17) . .
C6 Fe1 C9 68.34(16) . .
C1 Fe1 C9 167.73(18) . .
C5 Fe1 C9 150.82(19) . .
C7 Fe1 C9 68.11(18) . .
C6 Fe1 C10 41.22(15) . .
C1 Fe1 C10 150.10(17) . .
C5 Fe1 C10 117.18(17) . .
C7 Fe1 C10 68.65(17) . .
C9 Fe1 C10 40.45(17) . .
C6 Fe1 C4 129.28(17) . .
C1 Fe1 C4 68.18(16) . .
C5 Fe1 C4 40.32(16) . .
C7 Fe1 C4 167.05(18) . .
C9 Fe1 C4 118.62(19) . .
C10 Fe1 C4 108.60(18) . .
C6 Fe1 C2 149.75(16) . .
C1 Fe1 C2 40.99(15) . .
C5 Fe1 C2 68.70(16) . .
C7 Fe1 C2 117.03(17) . .
C9 Fe1 C2 129.63(18) . .
C10 Fe1 C2 167.82(17) . .
C4 Fe1 C2 68.34(16) . .
C6 Fe1 C3 168.02(17) . .
C1 Fe1 C3 68.35(16) . .
C5 Fe1 C3 68.12(17) . .
C7 Fe1 C3 150.82(18) . .
C9 Fe1 C3 109.50(18) . .
C10 Fe1 C3 129.60(17) . .
C4 Fe1 C3 40.43(16) . .
C2 Fe1 C3 40.61(16) . .
C6 Fe1 C8 68.20(17) . .
C1 Fe1 C8 129.26(18) . .
C5 Fe1 C8 167.43(18) . .
C7 Fe1 C8 40.69(17) . .
C9 Fe1 C8 40.13(18) . .
C10 Fe1 C8 68.12(19) . .
C4 Fe1 C8 151.29(18) . .
C2 Fe1 C8 108.51(18) . .
C3 Fe1 C8 118.33(18) . .
Se1 Cu Se2 114.55(2) . .
Se1 Cu Br 109.77(3) . .
Se2 Cu Br 109.23(2) . .
Se1 Cu Br 109.86(3) . 2_576
Se2 Cu Br 102.03(2) . 2_576
Br Cu Br 111.21(2) . 2_576
Se1 Cu Cu 126.87(3) . 2_576
Se2 Cu Cu 118.37(3) . 2_576
Br Cu Cu 56.27(2) . 2_576
Br Cu Cu 54.94(2) 2_576 2_576
C32 C31 C30 121.1(6) . .
C32 C31 H31A 119.5 . .
C30 C31 H31A 119.5 . .
C29 O2 C28 112.2(3) . .
C13 O1 C12 114.6(3) . .
C3 C2 C1 107.0(4) . .
C3 C2 Fe1 69.8(2) . .
C1 C2 Fe1 68.7(2) . .
C3 C2 H2A 126.5 . .
C1 C2 H2A 126.5 . .
Fe1 C2 H2A 126.5 . .
C7 C6 C10 108.5(4) . .
C7 C6 Se2 125.8(3) . .
C10 C6 Se2 125.5(3) . .
C7 C6 Fe1 70.3(2) . .
C10 C6 Fe1 70.3(2) . .
Se2 C6 Fe1 122.49(18) . .
C8 C9 C10 109.0(4) . .
C8 C9 Fe1 70.2(2) . .
C10 C9 Fe1 69.8(2) . .
C8 C9 H9A 125.5 . .
C10 C9 H9A 125.5 . .
Fe1 C9 H9A 125.5 . .
C5 C1 C2 108.3(4) . .
C5 C1 Se1 125.6(3) . .
C2 C1 Se1 125.6(3) . .
C5 C1 Fe1 69.9(2) . .
C2 C1 Fe1 70.3(2) . .
Se1 C1 Fe1 119.32(18) . .
O2 C29 C30 118.0(4) . .
O2 C29 C42 118.8(4) . .
C30 C29 C42 123.2(4) . .
O1 C13 C14 119.2(4) . .
O1 C13 C26 118.0(4) . .
C14 C13 C26 122.8(4) . .
C13 C26 C25 123.2(4) . .
C13 C26 C21 117.2(4) . .
C25 C26 C21 119.6(4) . .
C20 C21 C22 121.9(5) . .
C20 C21 C26 120.2(4) . .
C22 C21 C26 117.8(5) . .
C4 C5 C1 108.1(4) . .
C4 C5 Fe1 70.3(2) . .
C1 C5 Fe1 69.4(2) . .
C4 C5 H5A 126.0 . .
C1 C5 H5A 126.0 . .
Fe1 C5 H5A 126.0 . .
C5 C4 C3 108.4(4) . .
C5 C4 Fe1 69.4(2) . .
C3 C4 Fe1 70.0(2) . .
C5 C4 H4A 125.8 . .
C3 C4 H4A 125.8 . .
Fe1 C4 H4A 125.8 . .
C6 C7 C8 107.9(4) . .
C6 C7 Fe1 69.2(2) . .
C8 C7 Fe1 70.3(2) . .
C6 C7 H7A 126.0 . .
C8 C7 H7A 126.0 . .
Fe1 C7 H7A 126.0 . .
C9 C8 C7 107.8(4) . .
C9 C8 Fe1 69.6(3) . .
C7 C8 Fe1 69.0(2) . .
C9 C8 H8A 126.1 . .
C7 C8 H8A 126.1 . .
Fe1 C8 H8A 126.1 . .
C29 C42 C41 122.6(4) . .
C29 C42 C37 117.5(5) . .
C41 C42 C37 119.9(5) . .
C9 C10 C6 106.7(4) . .
C9 C10 Fe1 69.7(2) . .
C6 C10 Fe1 68.5(2) . .
C9 C10 H10A 126.6 . .
C6 C10 H10A 126.6 . .
Fe1 C10 H10A 126.6 . .
O2 C28 C27 108.2(3) . .
O2 C28 H28A 110.1 . .
C27 C28 H28A 110.1 . .
O2 C28 H28B 110.1 . .
C27 C28 H28B 110.1 . .
H28A C28 H28B 108.4 . .
C29 C30 C31 122.8(4) . .
C29 C30 C35 117.4(5) . .
C31 C30 C35 119.7(5) . .
C12 C11 Se1 110.5(3) . .
C12 C11 H11A 109.6 . .
Se1 C11 H11A 109.6 . .
C12 C11 H11B 109.6 . .
Se1 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
O1 C12 C11 107.6(3) . .
O1 C12 H12A 110.2 . .
C11 C12 H12A 110.2 . .
O1 C12 H12B 110.2 . .
C11 C12 H12B 110.2 . .
H12A C12 H12B 108.5 . .
C28 C27 Se2 113.5(3) . .
C28 C27 H27A 108.9 . .
Se2 C27 H27A 108.9 . .
C28 C27 H27B 108.9 . .
Se2 C27 H27B 108.9 . .
H27A C27 H27B 107.7 . .
C4 C3 C2 108.2(4) . .
C4 C3 Fe1 69.6(2) . .
C2 C3 Fe1 69.6(2) . .
C4 C3 H3A 125.9 . .
C2 C3 H3A 125.9 . .
Fe1 C3 H3A 125.9 . .
C20 C19 C18 122.1(5) . .
C20 C19 C14 119.3(5) . .
C18 C19 C14 118.6(5) . .
C13 C14 C19 118.7(5) . .
C13 C14 C15 122.8(5) . .
C19 C14 C15 118.5(5) . .
C24 C25 C26 120.7(5) . .
C24 C25 H25A 119.7 . .
C26 C25 H25A 119.7 . .
C23 C22 C21 119.5(5) . .
C23 C22 H22A 120.3 . .
C21 C22 H22A 120.3 . .
C21 C20 C19 121.8(4) . .
C21 C20 H20A 119.1 . .
C19 C20 H20A 119.1 . .
C40 C41 C42 121.3(5) . .
C40 C41 H41A 119.4 . .
C42 C41 H41A 119.4 . .
C41 C40 C39 118.7(7) . .
C41 C40 H40A 120.7 . .
C39 C40 H40A 120.7 . .
C38 C39 C40 122.3(7) . .
C38 C39 H39A 118.8 . .
C40 C39 H39A 118.8 . .
C16 C15 C14 120.6(6) . .
C16 C15 H15A 119.7 . .
C14 C15 H15A 119.7 . .
C35 C36 C37 121.8(5) . .
C35 C36 H36A 119.1 . .
C37 C36 H36A 119.1 . .
C36 C35 C30 120.2(6) . .
C36 C35 C44 123.2(6) . .
C30 C35 C44 116.7(6) . .
C36 C37 C38 124.1(6) . .
C36 C37 C42 119.8(5) . .
C38 C37 C42 116.1(6) . .
C39 C38 C37 121.8(7) . .
C39 C38 H38A 119.1 . .
C37 C38 H38A 119.1 . .
C17 C18 C19 121.0(6) . .
C17 C18 H18A 119.5 . .
C19 C18 H18A 119.5 . .
C15 C16 C17 120.5(7) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C25 C24 C23 119.7(6) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
C22 C23 C24 122.7(6) . .
C22 C23 H23A 118.7 . .
C24 C23 H23A 118.7 . .
C33 C44 C35 120.3(7) . .
C33 C44 H44A 119.8 . .
C35 C44 H44A 119.8 . .
C44 C33 C32 123.6(8) . .
C44 C33 H33A 118.2 . .
C32 C33 H33A 118.2 . .
C31 C32 C33 118.5(7) . .
C31 C32 H32A 120.7 . .
C33 C32 H32A 120.7 . .
C18 C17 C16 120.7(7) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se2 C6 1.915(4) .
Se2 C27 1.962(4) .
Se2 Cu 2.4357(7) .
Se1 C1 1.904(4) .
Se1 C11 1.967(4) .
Se1 Cu 2.4326(7) .
Br Cu 2.4524(7) .
Br Cu 2.4919(7) 2_576
Fe1 C6 2.016(4) .
Fe1 C1 2.023(4) .
Fe1 C5 2.030(4) .
Fe1 C7 2.030(4) .
Fe1 C9 2.039(4) .
Fe1 C10 2.041(4) .
Fe1 C4 2.041(4) .
Fe1 C2 2.044(4) .
Fe1 C3 2.046(4) .
Fe1 C8 2.047(4) .
Cu Br 2.4919(7) 2_576
Cu Cu 2.7933(11) 2_576
C31 C32 1.355(7) .
C31 C30 1.421(7) .
C31 H31A 0.9300 .
O2 C29 1.381(5) .
O2 C28 1.436(5) .
O1 C13 1.386(5) .
O1 C12 1.433(5) .
C2 C3 1.419(6) .
C2 C1 1.424(5) .
C2 H2A 0.9800 .
C6 C7 1.400(5) .
C6 C10 1.428(5) .
C9 C8 1.402(6) .
C9 C10 1.410(6) .
C9 H9A 0.9800 .
C1 C5 1.412(5) .
C29 C30 1.395(6) .
C29 C42 1.396(6) .
C13 C14 1.398(6) .
C13 C26 1.407(6) .
C26 C25 1.423(6) .
C26 C21 1.439(6) .
C21 C20 1.387(7) .
C21 C22 1.433(7) .
C5 C4 1.403(5) .
C5 H5A 0.9800 .
C4 C3 1.412(6) .
C4 H4A 0.9800 .
C7 C8 1.418(6) .
C7 H7A 0.9800 .
C8 H8A 0.9800 .
C42 C41 1.419(7) .
C42 C37 1.434(6) .
C10 H10A 0.9800 .
C28 C27 1.493(5) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C30 C35 1.434(7) .
C11 C12 1.508(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C3 H3A 0.9800 .
C19 C20 1.394(7) .
C19 C18 1.417(7) .
C19 C14 1.427(6) .
C14 C15 1.428(7) .
C25 C24 1.353(7) .
C25 H25A 0.9300 .
C22 C23 1.361(8) .
C22 H22A 0.9300 .
C20 H20A 0.9300 .
C41 C40 1.355(7) .
C41 H41A 0.9300 .
C40 C39 1.409(10) .
C40 H40A 0.9300 .
C39 C38 1.330(10) .
C39 H39A 0.9300 .
C15 C16 1.352(8) .
C15 H15A 0.9300 .
C36 C35 1.375(8) .
C36 C37 1.384(8) .
C36 H36A 0.9300 .
C35 C44 1.450(8) .
C37 C38 1.433(9) .
C38 H38A 0.9300 .
C18 C17 1.350(9) .
C18 H18A 0.9300 .
C16 C17 1.411(9) .
C16 H16A 0.9300 .
C24 C23 1.405(8) .
C24 H24A 0.9300 .
C23 H23A 0.9300 .
C44 C33 1.318(10) .
C44 H44A 0.9300 .
C33 C32 1.412(10) .
C33 H33A 0.9300 .
C32 H32A 0.9300 .
C17 H17A 0.9300 .
