#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306456.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_4306456
loop_
_publ_author_name
'Minghuey Shieh'
'Chia-Yeh Miu'
'Chang-Ju Lee'
'Wei-Cheng Chen'
'Yen-Yi Chu'
'Hui-Lung Chen'
_publ_contact_author_address
;Department of Chemistry
National Taiwan Normal University,
Taipei 116, Taiwan, Republic of China
;
_publ_contact_author_email       mshieh@ntnu.edu.tw
_publ_contact_author_name        'Minghuey Shieh'
_publ_section_title
;
Construction of Copper Halide-Triiron Selenide Carbonyl Complexes:
Synthetic, Electrochemical, and Theoretical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11018
_journal_page_last               11031
_journal_paper_doi               10.1021/ic8012552
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C66 H40 Br2 Cu4 Fe6 O18 P2 Se2'
_chemical_formula_sum            'C66 H40 Br2 Cu4 Fe6 O18 P2 Se2'
_chemical_formula_weight         2089.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                106.4740(10)
_cell_angle_beta                 90.8120(10)
_cell_angle_gamma                105.1420(10)
_cell_formula_units_Z            1
_cell_length_a                   11.45390(20)
_cell_length_b                   12.03890(20)
_cell_length_c                   14.28130(29)
_cell_measurement_reflns_used    30900
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     1814.57(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17531
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    4.523
_exptl_absorpt_correction_T_max  0.4796
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       0.0096(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0517P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                4984
_reflns_number_total             6383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8012552_si_002_8.cif
_cod_data_source_block           3b
_cod_database_code               4306456
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.43959(5) 0.44949(4) 0.66204(3) 0.06280(16) Uani 1 1 d . . .
Se1 Se 0.34396(3) 0.02239(3) 0.30789(3) 0.05031(14) Uani 1 1 d . . .
Cu1 Cu 0.52850(4) 0.65488(4) 0.67305(3) 0.04972(16) Uani 1 1 d . . .
Cu2 Cu 0.42284(5) 0.33236(4) 0.50100(4) 0.05694(17) Uani 1 1 d . . .
Fe1 Fe 0.51227(5) 0.17876(5) 0.38553(4) 0.04262(16) Uani 1 1 d . . .
Fe2 Fe 0.40823(5) 0.13634(5) 0.20292(4) 0.04783(17) Uani 1 1 d . . .
Fe3 Fe 0.27891(5) 0.19517(5) 0.35410(4) 0.04530(16) Uani 1 1 d . . .
P1 P 0.00792(9) 0.60955(10) 0.22658(8) 0.0510(3) Uani 1 1 d . . .
O1 O 0.7207(3) 0.3928(3) 0.4392(3) 0.0797(10) Uani 1 1 d . . .
O2 O 0.5129(4) 0.1409(3) 0.5790(3) 0.0991(13) Uani 1 1 d . . .
O3 O 0.6723(3) 0.0294(3) 0.3082(3) 0.0818(10) Uani 1 1 d . . .
O4 O 0.5652(3) -0.0015(3) 0.0945(3) 0.0832(11) Uani 1 1 d . . .
O5 O 0.1994(3) 0.0360(4) 0.0550(3) 0.1040(14) Uani 1 1 d . . .
O6 O 0.4990(5) 0.3312(4) 0.1166(3) 0.1224(18) Uani 1 1 d . . .
O7 O 0.2355(3) 0.4200(3) 0.3411(3) 0.0835(10) Uani 1 1 d . . .
O8 O 0.0423(3) 0.0605(3) 0.2480(3) 0.0911(12) Uani 1 1 d . . .
O9 O 0.1849(3) 0.1669(3) 0.5384(3) 0.0795(10) Uani 1 1 d . . .
C1 C 0.6327(4) 0.3161(4) 0.4153(3) 0.0537(10) Uani 1 1 d . . .
C2 C 0.5103(4) 0.1582(4) 0.5045(4) 0.0618(11) Uani 1 1 d . . .
C3 C 0.6102(4) 0.0886(4) 0.3378(3) 0.0550(10) Uani 1 1 d . . .
C4 C 0.5043(4) 0.0530(4) 0.1375(3) 0.0591(11) Uani 1 1 d . . .
C5 C 0.2811(4) 0.0752(4) 0.1136(3) 0.0678(13) Uani 1 1 d . . .
C6 C 0.4666(5) 0.2635(5) 0.1609(3) 0.0736(14) Uani 1 1 d . . .
C7 C 0.2641(4) 0.3378(4) 0.3473(3) 0.0575(11) Uani 1 1 d . . .
C8 C 0.1359(4) 0.1147(4) 0.2877(4) 0.0637(12) Uani 1 1 d . . .
C9 C 0.2281(4) 0.1857(4) 0.4701(4) 0.0559(10) Uani 1 1 d . . .
C10 C 0.1497(4) 0.6569(4) 0.1774(3) 0.0512(10) Uani 1 1 d . . .
C11 C 0.2531(4) 0.6401(4) 0.2172(4) 0.0674(12) Uani 1 1 d . . .
H11 H 0.2461 0.6048 0.2700 0.081 Uiso 1 1 d R . .
C12 C 0.3639(4) 0.6758(5) 0.1800(4) 0.0749(14) Uani 1 1 d . . .
H12 H 0.4362 0.6670 0.2085 0.090 Uiso 1 1 d R . .
C13 C 0.3694(4) 0.7258(5) 0.1048(4) 0.0706(13) Uani 1 1 d . . .
H13 H 0.4440 0.7466 0.0758 0.085 Uiso 1 1 d R . .
C14 C 0.2674(4) 0.7439(4) 0.0670(3) 0.0634(12) Uani 1 1 d . . .
H14 H 0.2733 0.7811 0.0154 0.076 Uiso 1 1 d R . .
C15 C 0.1574(4) 0.7097(4) 0.1025(3) 0.0544(10) Uani 1 1 d . . .
H15 H 0.0862 0.7232 0.0767 0.065 Uiso 1 1 d R . .
C16 C -0.1058(3) 0.6600(4) 0.1768(3) 0.0551(10) Uani 1 1 d . . .
C17 C -0.1752(4) 0.5899(5) 0.0888(4) 0.0797(15) Uani 1 1 d . . .
H17 H -0.1649 0.5117 0.0574 0.096 Uiso 1 1 d R . .
C18 C -0.2598(5) 0.6322(6) 0.0490(5) 0.0968(19) Uani 1 1 d . . .
H18 H -0.3070 0.5845 -0.0120 0.116 Uiso 1 1 d R . .
C19 C -0.2748(5) 0.7422(5) 0.0943(5) 0.0855(16) Uani 1 1 d . . .
H19 H -0.3344 0.7708 0.0674 0.103 Uiso 1 1 d R . .
C20 C -0.2087(6) 0.8108(6) 0.1804(5) 0.106(2) Uani 1 1 d . . .
H20 H -0.2177 0.8896 0.2114 0.127 Uiso 1 1 d R . .
C21 C -0.1233(5) 0.7706(4) 0.2233(4) 0.0798(15) Uani 1 1 d . . .
H21 H -0.0784 0.8184 0.2852 0.096 Uiso 1 1 d R . .
C22 C 0.0335(3) 0.6736(4) 0.3570(3) 0.0525(10) Uani 1 1 d . . .
C23 C 0.1104(4) 0.7898(4) 0.3950(4) 0.0688(13) Uani 1 1 d . . .
H23 H 0.1479 0.8318 0.3504 0.083 Uiso 1 1 d R . .
C24 C 0.1321(4) 0.8433(5) 0.4954(4) 0.0758(14) Uani 1 1 d . . .
H24 H 0.1841 0.9239 0.5220 0.091 Uiso 1 1 d R . .
C25 C 0.0789(4) 0.7812(5) 0.5575(4) 0.0694(13) Uani 1 1 d . . .
H25 H 0.0941 0.8171 0.6273 0.083 Uiso 1 1 d R . .
C26 C 0.0025(4) 0.6669(5) 0.5210(3) 0.0667(12) Uani 1 1 d . . .
H26 H -0.0346 0.6230 0.5645 0.080 Uiso 1 1 d R . .
C27 C -0.0205(4) 0.6124(4) 0.4206(3) 0.0580(11) Uani 1 1 d . . .
H27 H -0.0730 0.5319 0.3950 0.070 Uiso 1 1 d R . .
C28 C -0.0430(4) 0.4480(4) 0.1944(3) 0.0559(10) Uani 1 1 d . . .
C29 C -0.1597(4) 0.3938(4) 0.2154(3) 0.0627(12) Uani 1 1 d . . .
H29 H -0.2111 0.4436 0.2434 0.075 Uiso 1 1 d R . .
C30 C -0.1981(5) 0.2720(4) 0.1957(4) 0.0696(13) Uani 1 1 d . . .
H30 H -0.2767 0.2346 0.2122 0.084 Uiso 1 1 d R . .
C31 C -0.1261(5) 0.2006(4) 0.1529(4) 0.0749(14) Uani 1 1 d . . .
H31 H -0.1551 0.1147 0.1385 0.090 Uiso 1 1 d R . .
C32 C -0.0127(5) 0.2520(4) 0.1312(4) 0.0747(14) Uani 1 1 d . . .
H32 H 0.0365 0.2008 0.1010 0.090 Uiso 1 1 d R . .
C33 C 0.0306(4) 0.3769(4) 0.1516(3) 0.0651(12) Uani 1 1 d . . .
H33 H 0.1104 0.4140 0.1373 0.078 Uiso 1 1 d 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'
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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
Cu2 Br1 Cu1 109.58(3) . . ?
Fe2 Se1 Fe1 71.62(2) . . ?
Fe2 Se1 Fe3 70.48(2) . . ?
Fe1 Se1 Fe3 73.54(2) . . ?
C6 Cu1 Br1 98.70(14) 2_666 . ?
C6 Cu1 C1 112.76(18) 2_666 2_666 ?
Br1 Cu1 C1 97.91(10) . 2_666 ?
C6 Cu1 C7 102.05(18) 2_666 2_666 ?
Br1 Cu1 C7 102.59(11) . 2_666 ?
C1 Cu1 C7 136.05(16) 2_666 2_666 ?
C6 Cu1 Fe1 100.47(14) 2_666 2_666 ?
Br1 Cu1 Fe1 140.59(3) . 2_666 ?
C1 Cu1 Fe1 42.80(10) 2_666 2_666 ?
C7 Cu1 Fe1 106.57(12) 2_666 2_666 ?
C6 Cu1 Fe2 42.68(14) 2_666 2_666 ?
Br1 Cu1 Fe2 141.33(3) . 2_666 ?
C1 Cu1 Fe2 97.28(10) 2_666 2_666 ?
C7 Cu1 Fe2 90.40(11) 2_666 2_666 ?
Fe1 Cu1 Fe2 64.59(2) 2_666 2_666 ?
C6 Cu1 Fe3 97.75(14) 2_666 2_666 ?
Br1 Cu1 Fe3 143.94(3) . 2_666 ?
C1 Cu1 Fe3 104.90(11) 2_666 2_666 ?
C7 Cu1 Fe3 42.37(11) 2_666 2_666 ?
Fe1 Cu1 Fe3 65.90(2) 2_666 2_666 ?
Fe2 Cu1 Fe3 62.93(2) 2_666 2_666 ?
C6 Cu1 Cu2 152.94(14) 2_666 2_666 ?
Br1 Cu1 Cu2 108.24(2) . 2_666 ?
C1 Cu1 Cu2 66.78(11) 2_666 2_666 ?
C7 Cu1 Cu2 69.99(11) 2_666 2_666 ?
Fe1 Cu1 Cu2 59.76(2) 2_666 2_666 ?
Fe2 Cu1 Cu2 110.43(2) 2_666 2_666 ?
Fe3 Cu1 Cu2 58.456(19) 2_666 2_666 ?
Br1 Cu2 C9 107.04(12) . . ?
Br1 Cu2 Fe3 145.67(3) . . ?
C9 Cu2 Fe3 42.49(12) . . ?
Br1 Cu2 Fe1 142.30(3) . . ?
C9 Cu2 Fe1 89.98(11) . . ?
Fe3 Cu2 Fe1 66.24(2) . . ?
Br1 Cu2 Cu1 142.16(3) . 2_666 ?
C9 Cu2 Cu1 102.72(12) . 2_666 ?
Fe3 Cu2 Cu1 60.36(2) . 2_666 ?
Fe1 Cu2 Cu1 58.72(2) . 2_666 ?
C3 Fe1 C2 97.3(2) . . ?
C3 Fe1 C1 93.12(19) . . ?
C2 Fe1 C1 97.6(2) . . ?
C3 Fe1 Se1 90.90(12) . . ?
C2 Fe1 Se1 98.84(15) . . ?
C1 Fe1 Se1 162.48(14) . . ?
C3 Fe1 Cu1 127.32(15) . 2_666 ?
C2 Fe1 Cu1 130.76(14) . 2_666 ?
C1 Fe1 Cu1 64.26(13) . 2_666 ?
Se1 Fe1 Cu1 99.98(2) . 2_666 ?
C3 Fe1 Cu2 161.55(13) . . ?
C2 Fe1 Cu2 69.91(14) . . ?
C1 Fe1 Cu2 76.08(13) . . ?
Se1 Fe1 Cu2 103.91(2) . . ?
Cu1 Fe1 Cu2 61.52(2) 2_666 . ?
C3 Fe1 Fe2 90.77(13) . . ?
C2 Fe1 Fe2 152.07(15) . . ?
C1 Fe1 Fe2 108.70(14) . . ?
Se1 Fe1 Fe2 54.160(19) . . ?
Cu1 Fe1 Fe2 58.10(2) 2_666 . ?
Cu2 Fe1 Fe2 106.77(2) . . ?
C3 Fe1 Fe3 141.48(12) . . ?
C2 Fe1 Fe3 101.49(15) . . ?
C1 Fe1 Fe3 117.04(13) . . ?
Se1 Fe1 Fe3 53.278(18) . . ?
Cu1 Fe1 Fe3 57.932(19) 2_666 . ?
Cu2 Fe1 Fe3 56.421(19) . . ?
Fe2 Fe1 Fe3 58.34(2) . . ?
C5 Fe2 C6 93.6(2) . . ?
C5 Fe2 C4 97.28(19) . . ?
C6 Fe2 C4 94.6(2) . . ?
C5 Fe2 Se1 99.26(17) . . ?
C6 Fe2 Se1 160.36(15) . . ?
C4 Fe2 Se1 98.42(15) . . ?
C5 Fe2 Cu1 127.43(16) . 2_666 ?
C6 Fe2 Cu1 60.96(14) . 2_666 ?
C4 Fe2 Cu1 127.60(13) . 2_666 ?
Se1 Fe2 Cu1 99.40(2) . 2_666 ?
C5 Fe2 Fe3 94.96(15) . . ?
C6 Fe2 Fe3 109.50(17) . . ?
C4 Fe2 Fe3 152.17(15) . . ?
Se1 Fe2 Fe3 54.84(2) . . ?
Cu1 Fe2 Fe3 59.070(19) 2_666 . ?
C5 Fe2 Fe1 151.34(17) . . ?
C6 Fe2 Fe1 109.61(15) . . ?
C4 Fe2 Fe1 97.39(14) . . ?
Se1 Fe2 Fe1 54.218(19) . . ?
Cu1 Fe2 Fe1 57.317(19) 2_666 . ?
Fe3 Fe2 Fe1 62.05(2) . . ?
C8 Fe3 C9 94.5(2) . . ?
C8 Fe3 C7 93.1(2) . . ?
C9 Fe3 C7 104.6(2) . . ?
C8 Fe3 Se1 90.37(15) . . ?
C9 Fe3 Se1 99.03(14) . . ?
C7 Fe3 Se1 155.77(15) . . ?
C8 Fe3 Cu2 156.03(15) . . ?
C9 Fe3 Cu2 65.11(13) . . ?
C7 Fe3 Cu2 80.91(14) . . ?
Se1 Fe3 Cu2 104.65(2) . . ?
C8 Fe3 Cu1 135.85(17) . 2_666 ?
C9 Fe3 Cu1 126.09(13) . 2_666 ?
C7 Fe3 Cu1 63.08(13) . 2_666 ?
Se1 Fe3 Cu1 98.44(2) . 2_666 ?
Cu2 Fe3 Cu1 61.19(2) . 2_666 ?
C8 Fe3 Fe2 95.27(15) . . ?
C9 Fe3 Fe2 151.91(14) . . ?
C7 Fe3 Fe2 101.11(15) . . ?
Se1 Fe3 Fe2 54.68(2) . . ?
Cu2 Fe3 Fe2 108.64(2) . . ?
Cu1 Fe3 Fe2 58.005(19) 2_666 . ?
C8 Fe3 Fe1 142.82(15) . . ?
C9 Fe3 Fe1 98.03(13) . . ?
C7 Fe3 Fe1 117.03(13) . . ?
Se1 Fe3 Fe1 53.184(17) . . ?
Cu2 Fe3 Fe1 57.340(19) . . ?
Cu1 Fe3 Fe1 56.167(19) 2_666 . ?
Fe2 Fe3 Fe1 59.609(19) . . ?
C16 P1 C22 111.1(2) . . ?
C16 P1 C10 109.9(2) . . ?
C22 P1 C10 107.20(19) . . ?
C16 P1 C28 108.0(2) . . ?
C22 P1 C28 110.3(2) . . ?
C10 P1 C28 110.5(2) . . ?
O1 C1 Fe1 168.5(4) . . ?
O1 C1 Cu1 118.4(3) . 2_666 ?
Fe1 C1 Cu1 72.94(13) . 2_666 ?
O2 C2 Fe1 176.3(4) . . ?
O3 C3 Fe1 178.7(4) . . ?
O4 C4 Fe2 179.2(4) . . ?
O5 C5 Fe2 179.3(5) . . ?
O6 C6 Fe2 167.4(4) . . ?
O6 C6 Cu1 116.2(4) . 2_666 ?
Fe2 C6 Cu1 76.36(19) . 2_666 ?
O7 C7 Fe3 169.3(4) . . ?
O7 C7 Cu1 115.8(3) . 2_666 ?
Fe3 C7 Cu1 74.55(15) . 2_666 ?
O8 C8 Fe3 177.0(5) . . ?
O9 C9 Fe3 171.7(4) . . ?
O9 C9 Cu2 115.7(3) . . ?
Fe3 C9 Cu2 72.40(15) . . ?
C15 C10 C11 120.2(4) . . ?
C15 C10 P1 121.5(3) . . ?
C11 C10 P1 118.3(3) . . ?
C10 C11 C12 119.3(5) . . ?
C13 C12 C11 119.7(4) . . ?
C12 C13 C14 120.7(4) . . ?
C15 C14 C13 120.6(5) . . ?
C14 C15 C10 119.5(4) . . ?
C21 C16 C17 119.0(4) . . ?
C21 C16 P1 120.4(3) . . ?
C17 C16 P1 120.6(3) . . ?
C18 C17 C16 120.0(5) . . ?
C19 C18 C17 120.6(5) . . ?
C20 C19 C18 120.0(5) . . ?
C19 C20 C21 121.1(5) . . ?
C16 C21 C20 119.3(5) . . ?
C27 C22 C23 119.2(4) . . ?
C27 C22 P1 122.5(3) . . ?
C23 C22 P1 118.3(3) . . ?
C24 C23 C22 120.3(5) . . ?
C25 C24 C23 119.8(5) . . ?
C24 C25 C26 120.4(5) . . ?
C25 C26 C27 120.4(5) . . ?
C26 C27 C22 119.8(4) . . ?
C33 C28 C29 119.8(4) . . ?
C33 C28 P1 121.6(3) . . ?
C29 C28 P1 118.6(3) . . ?
C30 C29 C28 119.6(4) . . ?
C29 C30 C31 121.1(5) . . ?
C32 C31 C30 119.9(5) . . ?
C31 C32 C33 120.6(5) . . ?
C28 C33 C32 118.9(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu2 2.3068(6) . ?
Br1 Cu1 2.3740(6) . ?
Se1 Fe2 2.3112(7) . ?
Se1 Fe1 2.3129(6) . ?
Se1 Fe3 2.3158(7) . ?
Cu1 C6 2.288(5) 2_666 ?
Cu1 C1 2.376(4) 2_666 ?
Cu1 C7 2.379(4) 2_666 ?
Cu1 Fe1 2.5212(7) 2_666 ?
Cu1 Fe2 2.5430(7) 2_666 ?
Cu1 Fe3 2.5721(7) 2_666 ?
Cu1 Cu2 2.5930(7) 2_666 ?
Cu2 C9 2.400(4) . ?
Cu2 Fe3 2.5221(7) . ?
Cu2 Fe1 2.5486(7) . ?
Cu2 Cu1 2.5930(7) 2_666 ?
Fe1 C3 1.772(4) . ?
Fe1 C2 1.785(5) . ?
Fe1 C1 1.792(4) . ?
Fe1 Cu1 2.5212(7) 2_666 ?
Fe1 Fe2 2.7056(7) . ?
Fe1 Fe3 2.7707(7) . ?
Fe2 C5 1.773(5) . ?
Fe2 C6 1.774(6) . ?
Fe2 C4 1.779(5) . ?
Fe2 Cu1 2.5430(7) 2_666 ?
Fe2 Fe3 2.6699(8) . ?
Fe3 C8 1.768(4) . ?
Fe3 C9 1.787(5) . ?
Fe3 C7 1.799(5) . ?
Fe3 Cu1 2.5721(7) 2_666 ?
P1 C16 1.790(4) . ?
P1 C22 1.789(4) . ?
P1 C10 1.797(4) . ?
P1 C28 1.796(4) . ?
O1 C1 1.145(5) . ?
O2 C2 1.142(5) . ?
O3 C3 1.138(5) . ?
O4 C4 1.147(5) . ?
O5 C5 1.150(5) . ?
O6 C6 1.160(6) . ?
O7 C7 1.145(5) . ?
O8 C8 1.142(5) . ?
O9 C9 1.152(5) . ?
C1 Cu1 2.376(4) 2_666 ?
C6 Cu1 2.288(5) 2_666 ?
C7 Cu1 2.379(4) 2_666 ?
C10 C15 1.385(6) . ?
C10 C11 1.391(6) . ?
C11 C12 1.393(6) . ?
C12 C13 1.366(7) . ?
C13 C14 1.374(7) . ?
C14 C15 1.371(6) . ?
C16 C21 1.378(6) . ?
C16 C17 1.393(6) . ?
C17 C18 1.390(7) . ?
C18 C19 1.356(8) . ?
C19 C20 1.355(8) . ?
C20 C21 1.402(8) . ?
C22 C27 1.381(6) . ?
C22 C23 1.393(6) . ?
C23 C24 1.383(7) . ?
C24 C25 1.368(7) . ?
C25 C26 1.372(7) . ?
C26 C27 1.385(6) . ?
C28 C33 1.383(6) . ?
C28 C29 1.403(6) . ?
C29 C30 1.360(6) . ?
C30 C31 1.370(7) . ?
C31 C32 1.366(7) . ?
C32 C33 1.396(7) . ?
