#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220108.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_7220108
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            'C79 H76 Cl2 Cu4 Fe4 I4 N2 Se4'
_chemical_formula_weight         2425.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-03-19 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.177(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6299(10)
_cell_length_b                   15.4647(8)
_cell_length_c                   32.7558(14)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.18
_cell_volume                     8158.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1097
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            48848
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    5.118
_exptl_absorpt_correction_T_max  0.5559
_exptl_absorpt_correction_T_min  0.5140
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         16017
_refine_ls_number_restraints     2618
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0235P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                10132
_reflns_number_total             16017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra06591g2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7220108
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.32731(3) 0.86382(3) 1.071211(14) 0.03897(12) Uani 1 1 d U
I2 I 0.35547(3) 1.05575(3) 0.980234(15) 0.04304(12) Uani 1 1 d U
I3 I 0.13303(3) 1.05753(3) 1.002323(14) 0.04080(12) Uani 1 1 d U
I4 I 0.16169(3) 0.86224(3) 0.914158(14) 0.04105(12) Uani 1 1 d U
Se1 Se 0.41893(4) 0.80899(4) 0.98109(2) 0.03890(17) Uani 1 1 d U
Se2 Se 0.61971(4) 0.87475(4) 0.90051(2) 0.03958(17) Uani 1 1 d U
Se3 Se 0.07094(4) 0.81451(4) 1.00695(2) 0.03700(16) Uani 1 1 d U
Se4 Se -0.11172(4) 0.87890(4) 1.12541(2) 0.04228(17) Uani 1 1 d U
Cu1 Cu 0.31471(6) 0.89217(6) 0.98820(3) 0.0477(2) Uani 1 1 d U
Cu2 Cu 0.29042(5) 1.02463(6) 1.03876(3) 0.0477(2) Uani 1 1 d U
Cu3 Cu 0.17401(6) 0.89253(5) 0.99649(3) 0.0463(2) Uani 1 1 d U
Cu4 Cu 0.19377(6) 1.02767(6) 0.94185(3) 0.0497(2) Uani 1 1 d U
Fe1 Fe 0.41649(6) 0.60615(6) 1.02959(3) 0.0393(2) Uani 1 1 d U
Fe2 Fe 0.70995(8) 0.83102(9) 0.83259(4) 0.0696(3) Uani 1 1 d U
Fe3 Fe 0.07231(6) 0.60830(6) 0.96303(3) 0.0378(2) Uani 1 1 d U
Fe4 Fe -0.23272(8) 0.83685(8) 1.17740(4) 0.0662(3) Uani 1 1 d U
N1 N 0.4325(3) 0.8026(4) 0.85516(17) 0.0423(9) Uani 1 1 d U
N2 N 0.0645(3) 0.8324(3) 1.13481(17) 0.0411(9) Uani 1 1 d U
C1 C 0.3197(5) 0.8120(5) 0.7339(2) 0.0527(10) Uani 1 1 d U
C2 C 0.2642(5) 0.8788(5) 0.7326(2) 0.0557(11) Uani 1 1 d U
H2 H 0.2562 0.8850 0.7583 0.067 Uiso 1 1 calc R
C3 C 0.2242(5) 0.9317(5) 0.6960(2) 0.0621(13) Uani 1 1 d U
H3 H 0.1890 0.9736 0.6966 0.074 Uiso 1 1 calc R
C4 C 0.2343(5) 0.9253(5) 0.6559(3) 0.0678(14) Uani 1 1 d U
H4 H 0.2063 0.9631 0.6306 0.081 Uiso 1 1 calc R
C5 C 0.2839(5) 0.8649(5) 0.6547(3) 0.0612(12) Uani 1 1 d U
H5 H 0.2892 0.8606 0.6280 0.073 Uiso 1 1 calc R
C6 C 0.3302(5) 0.8055(5) 0.6935(2) 0.0568(11) Uani 1 1 d U
C7 C 0.3835(5) 0.7449(5) 0.6922(2) 0.0579(11) Uani 1 1 d U
H7 H 0.3906 0.7428 0.6661 0.069 Uiso 1 1 calc R
C8 C 0.4255(5) 0.6885(5) 0.7281(2) 0.0579(11) Uani 1 1 d U
C9 C 0.4819(5) 0.6246(5) 0.7274(3) 0.0631(12) Uani 1 1 d U
H9 H 0.4891 0.6218 0.7014 0.076 Uiso 1 1 calc R
C10 C 0.5237(5) 0.5699(5) 0.7629(3) 0.0683(14) Uani 1 1 d U
H10 H 0.5587 0.5288 0.7614 0.082 Uiso 1 1 calc R
C11 C 0.5141(5) 0.5748(5) 0.8033(3) 0.0680(14) Uani 1 1 d U
H11 H 0.5429 0.5361 0.8280 0.082 Uiso 1 1 calc R
C12 C 0.4649(5) 0.6337(5) 0.8065(3) 0.0584(11) Uani 1 1 d U
H12 H 0.4621 0.6359 0.8340 0.070 Uiso 1 1 calc R
C13 C 0.4163(5) 0.6938(5) 0.7694(2) 0.0555(10) Uani 1 1 d U
C14 C 0.3626(5) 0.7553(5) 0.7710(2) 0.0513(9) Uani 1 1 d U
C15 C 0.3580(4) 0.7611(5) 0.8162(2) 0.0478(10) Uani 1 1 d U
H15A H 0.3092 0.7940 0.8099 0.057 Uiso 1 1 calc R
H15B H 0.3523 0.7034 0.8258 0.057 Uiso 1 1 calc R
C16 C 0.4443(4) 0.7852(4) 0.9020(2) 0.0424(9) Uani 1 1 d U
H16A H 0.5003 0.8021 0.9254 0.051 Uiso 1 1 calc R
H16B H 0.4399 0.7233 0.9050 0.051 Uiso 1 1 calc R
C17 C 0.3837(4) 0.8304(4) 0.9141(2) 0.0425(10) Uani 1 1 d U
H17A H 0.3280 0.8083 0.8941 0.051 Uiso 1 1 calc R
H17B H 0.3832 0.8921 0.9086 0.051 Uiso 1 1 calc R
C18 C 0.3888(4) 0.6912(4) 0.9757(2) 0.0410(9) Uani 1 1 d U
C19 C 0.4379(4) 0.6193(4) 0.9748(2) 0.0442(10) Uani 1 1 d U
H19 H 0.4898 0.6236 0.9774 0.053 Uiso 1 1 d R
C20 C 0.3932(4) 0.5427(5) 0.9695(2) 0.0476(11) Uani 1 1 d U
H20 H 0.4109 0.4872 0.9679 0.057 Uiso 1 1 d R
C21 C 0.3177(4) 0.5640(4) 0.9670(2) 0.0472(11) Uani 1 1 d U
H21 H 0.2769 0.5253 0.9637 0.057 Uiso 1 1 d R
C22 C 0.3150(4) 0.6558(4) 0.9708(2) 0.0450(10) Uani 1 1 d U
H22 H 0.2718 0.6870 0.9702 0.054 Uiso 1 1 d R
C23 C 0.4031(4) 0.6323(4) 1.0868(2) 0.0470(10) Uani 1 1 d U
H23 H 0.3583 0.6596 1.0864 0.056 Uiso 1 1 d R
C24 C 0.4742(4) 0.6732(5) 1.0913(2) 0.0490(11) Uani 1 1 d U
H24 H 0.4845 0.7324 1.0939 0.059 Uiso 1 1 d R
C25 C 0.5275(5) 0.6077(5) 1.0916(2) 0.0498(11) Uani 1 1 d U
H25 H 0.5797 0.6165 1.0951 0.060 Uiso 1 1 d R
C26 C 0.4885(4) 0.5270(5) 1.0857(2) 0.0495(11) Uani 1 1 d U
H26 H 0.5096 0.4736 1.0839 0.059 Uiso 1 1 d R
C27 C 0.4119(4) 0.5419(5) 1.0829(2) 0.0482(11) Uani 1 1 d U
H27 H 0.3734 0.4997 1.0791 0.058 Uiso 1 1 d R
C28 C 0.4387(4) 0.8946(4) 0.8448(2) 0.0472(10) Uani 1 1 d U
H28A H 0.3908 0.9254 0.8417 0.057 Uiso 1 1 calc R
H28B H 0.4369 0.8983 0.8147 0.057 Uiso 1 1 calc R
C29 C 0.5170(4) 0.9390(4) 0.8822(2) 0.0465(11) Uani 1 1 d U
H29A H 0.5123 0.9479 0.9101 0.056 Uiso 1 1 calc R
H29B H 0.5209 0.9954 0.8705 0.056 Uiso 1 1 calc R
C30 C 0.6269(5) 0.8907(5) 0.8459(3) 0.0601(10) Uani 1 1 d U
C31 C 0.6739(5) 0.9539(6) 0.8374(3) 0.0678(12) Uani 1 1 d U
H31 H 0.7068 0.9974 0.8579 0.081 Uiso 1 1 d R
C32 C 0.6602(5) 0.9372(6) 0.7908(3) 0.0738(12) Uani 1 1 d U
H32 H 0.6836 0.9686 0.7761 0.089 Uiso 1 1 d R
C33 C 0.6059(5) 0.8670(6) 0.7714(3) 0.0725(12) Uani 1 1 d U
H33 H 0.5877 0.8433 0.7417 0.087 Uiso 1 1 d R
C34 C 0.5851(5) 0.8397(5) 0.8043(3) 0.0639(10) Uani 1 1 d U
H34 H 0.5494 0.7942 0.8001 0.077 Uiso 1 1 d R
C35 C 0.7438(6) 0.7058(6) 0.8555(3) 0.0853(14) Uani 1 1 d U
H35 H 0.7102 0.6624 0.8564 0.102 Uiso 1 1 d R
C36 C 0.7935(5) 0.7678(6) 0.8919(3) 0.0776(13) Uani 1 1 d U
H36 H 0.7956 0.7728 0.9208 0.093 Uiso 1 1 d R
C37 C 0.8331(6) 0.8183(6) 0.8774(3) 0.0845(14) Uani 1 1 d U
H37 H 0.8699 0.8623 0.8947 0.101 Uiso 1 1 d R
C38 C 0.8139(5) 0.7962(6) 0.8318(3) 0.0769(10) Uani 1 1 d U
H38 H 0.8345 0.8213 0.8140 0.092 Uiso 1 1 d R
C39 C 0.7629(6) 0.7287(7) 0.8205(3) 0.0856(14) Uani 1 1 d U
H39 H 0.7394 0.7007 0.7914 0.103 Uiso 1 1 d R
C40 C 0.0851(5) 0.7310(5) 1.2235(2) 0.0494(10) Uani 1 1 d U
C41 C 0.0385(5) 0.6700(5) 1.1865(2) 0.0542(11) Uani 1 1 d U
H41 H 0.0382 0.6753 1.1581 0.065 Uiso 1 1 calc R
C42 C -0.0046(5) 0.6055(5) 1.1914(3) 0.0629(13) Uani 1 1 d U
H42 H -0.0324 0.5658 1.1671 0.075 Uiso 1 1 calc R
C43 C -0.0084(5) 0.5971(5) 1.2334(3) 0.0629(13) Uani 1 1 d U
H43 H -0.0395 0.5529 1.2363 0.075 Uiso 1 1 calc R
C44 C 0.0330(5) 0.6532(5) 1.2692(2) 0.0572(12) Uani 1 1 d U
H44 H 0.0302 0.6476 1.2966 0.069 Uiso 1 1 calc R
C45 C 0.0812(5) 0.7211(5) 1.2656(2) 0.0522(10) Uani 1 1 d U
C46 C 0.1242(5) 0.7780(5) 1.3021(2) 0.0507(10) Uani 1 1 d U
H46 H 0.1209 0.7718 1.3294 0.061 Uiso 1 1 calc R
C47 C 0.1723(5) 0.8445(5) 1.3001(2) 0.0485(10) Uani 1 1 d U
C48 C 0.2171(5) 0.9017(5) 1.3384(2) 0.0522(11) Uani 1 1 d U
H48 H 0.2147 0.8941 1.3658 0.063 Uiso 1 1 calc R
C49 C 0.2631(5) 0.9671(5) 1.3363(2) 0.0594(13) Uani 1 1 d U
H49 H 0.2903 1.0052 1.3615 0.071 Uiso 1 1 calc R
C50 C 0.2695(5) 0.9770(5) 1.2954(2) 0.0558(13) Uani 1 1 d U
H50 H 0.3023 1.0209 1.2941 0.067 Uiso 1 1 calc R
C51 C 0.2287(5) 0.9237(4) 1.2587(2) 0.0508(11) Uani 1 1 d U
H51 H 0.2338 0.9325 1.2322 0.061 Uiso 1 1 calc R
C52 C 0.1774(4) 0.8535(5) 1.2578(2) 0.0463(9) Uani 1 1 d U
C53 C 0.1348(4) 0.7960(5) 1.2203(2) 0.0474(9) Uani 1 1 d U
C54 C 0.1409(4) 0.8018(4) 1.1755(2) 0.0452(10) Uani 1 1 d U
H54A H 0.1858 0.8407 1.1812 0.054 Uiso 1 1 calc R
H54B H 0.1543 0.7451 1.1685 0.054 Uiso 1 1 calc R
C55 C 0.0518(4) 0.8022(4) 1.0891(2) 0.0411(10) Uani 1 1 d U
H55A H -0.0054 0.8132 1.0651 0.049 Uiso 1 1 calc R
H55B H 0.0602 0.7401 1.0908 0.049 Uiso 1 1 calc R
C56 C 0.1086(4) 0.8439(4) 1.0733(2) 0.0426(10) Uani 1 1 d U
H56A H 0.1651 0.8237 1.0933 0.051 Uiso 1 1 calc R
H56B H 0.1083 0.9062 1.0767 0.051 Uiso 1 1 calc R
C57 C 0.1021(4) 0.6975(4) 1.0154(2) 0.0393(9) Uani 1 1 d U
C58 C 0.1752(4) 0.6611(4) 1.0191(2) 0.0421(9) Uani 1 1 d U
H58 H 0.2173 0.6918 1.0181 0.051 Uiso 1 1 d R
C59 C 0.1738(4) 0.5701(4) 1.0252(2) 0.0459(11) Uani 1 1 d U
H59 H 0.2142 0.5310 1.0282 0.055 Uiso 1 1 d R
C60 C 0.1007(4) 0.5496(4) 1.0255(2) 0.0451(11) Uani 1 1 d U
H60 H 0.0850 0.4946 1.0294 0.054 Uiso 1 1 d R
C61 C 0.0547(4) 0.6262(4) 1.0187(2) 0.0418(9) Uani 1 1 d U
H61 H 0.0032 0.6306 1.0167 0.050 Uiso 1 1 d R
C62 C -0.0410(5) 0.6039(4) 0.9023(2) 0.0489(11) Uani 1 1 d U
H62 H -0.0925 0.6112 0.8999 0.059 Uiso 1 1 d R
C63 C 0.0082(4) 0.6700(5) 0.8998(2) 0.0485(11) Uani 1 1 d U
H63 H -0.0047 0.7286 0.8960 0.058 Uiso 1 1 d R
C64 C 0.0794(4) 0.6326(4) 0.9036(2) 0.0472(11) Uani 1 1 d U
H64 H 0.1218 0.6615 0.9021 0.057 Uiso 1 1 d R
C65 C 0.0759(4) 0.5427(4) 0.9105(2) 0.0470(11) Uani 1 1 d U
H65 H 0.1163 0.5023 0.9150 0.056 Uiso 1 1 d R
C66 C 0.0008(4) 0.5238(5) 0.9094(2) 0.0482(11) Uani 1 1 d U
H66 H -0.0176 0.4697 0.9126 0.058 Uiso 1 1 d R
C67 C 0.0462(4) 0.9242(4) 1.1354(2) 0.0440(10) Uani 1 1 d U
H67A H 0.0165 0.9455 1.1032 0.053 Uiso 1 1 calc R
H67B H 0.0980 0.9558 1.1521 0.053 Uiso 1 1 calc R
C68 C -0.0057(4) 0.9421(4) 1.1587(2) 0.0482(10) Uani 1 1 d U
H68A H -0.0164 1.0036 1.1579 0.058 Uiso 1 1 calc R
H68B H 0.0247 0.9240 1.1915 0.058 Uiso 1 1 calc R
C69 C -0.1450(5) 0.9015(5) 1.1710(3) 0.0591(8) Uani 1 1 d U
C70 C -0.1083(5) 0.8587(5) 1.2155(3) 0.0650(11) Uani 1 1 d U
H70 H -0.0670 0.8167 1.2263 0.078 Uiso 1 1 d R
C71 C -0.1475(5) 0.8918(5) 1.2397(3) 0.0709(12) Uani 1 1 d U
H71 H -0.1358 0.8752 1.2697 0.085 Uiso 1 1 d R
C72 C -0.2052(5) 0.9514(5) 1.2114(3) 0.0695(12) Uani 1 1 d U
H72 H -0.2395 0.9820 1.2193 0.083 Uiso 1 1 d R
C73 C -0.2045(5) 0.9599(5) 1.1684(3) 0.0649(11) Uani 1 1 d U
H73 H -0.2375 0.9967 1.1435 0.078 Uiso 1 1 d R
C74 C -0.3527(6) 0.8137(6) 1.1269(3) 0.0863(14) Uani 1 1 d U
H74 H -0.3904 0.8564 1.1086 0.104 Uiso 1 1 d R
C75 C -0.3388(6) 0.7900(6) 1.1709(3) 0.0816(13) Uani 1 1 d U
H75 H -0.3692 0.8086 1.1846 0.098 Uiso 1 1 d R
C76 C -0.2806(6) 0.7312(6) 1.1895(3) 0.0832(14) Uani 1 1 d U
H76 H -0.2587 0.7091 1.2199 0.100 Uiso 1 1 d R
C77 C -0.2526(6) 0.7098(6) 1.1562(3) 0.0871(14) Uani 1 1 d U
H77 H -0.2135 0.6702 1.1580 0.105 Uiso 1 1 d R
C78 C -0.3034(6) 0.7666(6) 1.1181(3) 0.0793(13) Uani 1 1 d U
H78 H -0.3018 0.7708 1.0903 0.095 Uiso 1 1 d R
Cl1 Cl 0.3283(3) 0.3331(3) 1.0039(2) 0.210(2) Uani 1 1 d U
Cl2 Cl 0.1613(3) 0.3361(3) 0.9792(2) 0.237(3) Uani 1 1 d U
C79 C 0.2399(8) 0.2806(7) 0.9882(5) 0.148(6) Uani 1 1 d U
H79A H 0.2249 0.2485 0.9595 0.177 Uiso 1 1 calc R
H79B H 0.2508 0.2385 1.0126 0.177 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'
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
Cu1 I1 Cu2 64.02(3) . .
Cu1 I1 Cu3 62.29(3) . .
Cu2 I1 Cu3 62.68(3) . .
Cu4 I2 Cu1 65.39(3) . .
Cu4 I2 Cu2 60.86(3) . .
Cu1 I2 Cu2 61.82(3) . .
Cu2 I3 Cu3 63.48(3) . .
Cu2 I3 Cu4 61.57(3) . .
Cu3 I3 Cu4 63.88(3) . .
Cu3 I4 Cu4 66.00(3) . .
Cu3 I4 Cu1 62.58(3) . .
Cu4 I4 Cu1 64.95(3) . .
C18 Se1 C17 98.1(3) . .
C18 Se1 Cu1 107.76(19) . .
C17 Se1 Cu1 100.47(18) . .
C30 Se2 C29 99.7(3) . .
C30 Se2 Cu2 110.4(3) . 3_677
C29 Se2 Cu2 95.2(2) . 3_677
C57 Se3 C56 98.5(3) . .
C57 Se3 Cu3 106.95(19) . .
C56 Se3 Cu3 99.90(19) . .
C69 Se4 C68 96.0(3) . .
C69 Se4 Cu4 107.2(2) . 3_577
C68 Se4 Cu4 101.9(2) . 3_577
Se1 Cu1 I1 110.34(4) . .
Se1 Cu1 I2 102.11(3) . .
I1 Cu1 I2 111.83(3) . .
Se1 Cu1 I4 110.88(4) . .
I1 Cu1 I4 113.79(3) . .
I2 Cu1 I4 107.24(3) . .
Se2 Cu2 I3 114.01(4) 3_677 .
Se2 Cu2 I1 109.93(4) 3_677 .
I3 Cu2 I1 111.85(3) . .
Se2 Cu2 I2 95.42(3) 3_677 .
I3 Cu2 I2 115.59(3) . .
I1 Cu2 I2 108.88(3) . .
Se3 Cu3 I4 112.80(4) . .
Se3 Cu3 I3 100.81(3) . .
I4 Cu3 I3 111.04(3) . .
Se3 Cu3 I1 109.89(3) . .
I4 Cu3 I1 113.99(3) . .
I3 Cu3 I1 107.39(3) . .
Se4 Cu4 I2 112.31(4) 3_577 .
Se4 Cu4 I4 109.24(4) 3_577 .
I2 Cu4 I4 108.88(3) . .
Se4 Cu4 I3 104.64(4) 3_577 .
I2 Cu4 I3 114.12(3) . .
I4 Cu4 I3 107.43(3) . .
C24 Fe1 C19 125.9(3) . .
C24 Fe1 C20 162.5(3) . .
C19 Fe1 C20 40.4(3) . .
C24 Fe1 C25 40.6(3) . .
C19 Fe1 C25 109.1(3) . .
C20 Fe1 C25 125.6(3) . .
C24 Fe1 C27 68.2(3) . .
C19 Fe1 C27 155.6(3) . .
C20 Fe1 C27 120.6(3) . .
C25 Fe1 C27 67.2(3) . .
C24 Fe1 C26 68.4(3) . .
C19 Fe1 C26 121.4(3) . .
C20 Fe1 C26 107.7(3) . .
C25 Fe1 C26 40.2(3) . .
C27 Fe1 C26 40.0(2) . .
C24 Fe1 C18 107.9(3) . .
C19 Fe1 C18 41.6(2) . .
C20 Fe1 C18 68.8(3) . .
C25 Fe1 C18 122.7(3) . .
C27 Fe1 C18 161.1(3) . .
C26 Fe1 C18 157.5(3) . .
C24 Fe1 C23 40.3(3) . .
C19 Fe1 C23 162.5(3) . .
C20 Fe1 C23 155.7(3) . .
C25 Fe1 C23 67.4(3) . .
C27 Fe1 C23 40.6(2) . .
C26 Fe1 C23 67.9(3) . .
C18 Fe1 C23 124.6(3) . .
C24 Fe1 C22 121.3(3) . .
C19 Fe1 C22 68.4(3) . .
C20 Fe1 C22 68.1(3) . .
C25 Fe1 C22 157.3(3) . .
C27 Fe1 C22 124.6(3) . .
C26 Fe1 C22 160.8(3) . .
C18 Fe1 C22 40.3(2) . .
C23 Fe1 C22 107.8(3) . .
C24 Fe1 C21 156.1(3) . .
C19 Fe1 C21 68.1(3) . .
C20 Fe1 C21 40.2(3) . .
C25 Fe1 C21 161.2(3) . .
C27 Fe1 C21 107.2(3) . .
C26 Fe1 C21 124.1(3) . .
C18 Fe1 C21 68.5(3) . .
C23 Fe1 C21 121.0(3) . .
C22 Fe1 C21 40.7(2) . .
C39 Fe2 C38 38.6(3) . .
C39 Fe2 C37 64.9(4) . .
C38 Fe2 C37 40.4(3) . .
C39 Fe2 C30 154.9(4) . .
C38 Fe2 C30 164.3(4) . .
C37 Fe2 C30 126.8(3) . .
C39 Fe2 C36 65.9(3) . .
C38 Fe2 C36 66.8(3) . .
C37 Fe2 C36 37.9(3) . .
C30 Fe2 C36 108.4(3) . .
C39 Fe2 C34 121.8(4) . .
C38 Fe2 C34 153.7(3) . .
C37 Fe2 C34 164.0(3) . .
C30 Fe2 C34 41.0(3) . .
C36 Fe2 C34 128.3(3) . .
C39 Fe2 C32 127.2(3) . .
C38 Fe2 C32 108.7(3) . .
C37 Fe2 C32 122.3(4) . .
C30 Fe2 C32 68.9(3) . .
C36 Fe2 C32 154.5(4) . .
C34 Fe2 C32 67.1(3) . .
C39 Fe2 C33 109.8(3) . .
C38 Fe2 C33 120.2(3) . .
C37 Fe2 C33 155.7(4) . .
C30 Fe2 C33 68.7(3) . .
C36 Fe2 C33 164.4(4) . .
C34 Fe2 C33 39.6(3) . .
C32 Fe2 C33 40.1(3) . .
C39 Fe2 C31 163.6(4) . .
C38 Fe2 C31 126.9(4) . .
C37 Fe2 C31 109.3(4) . .
C30 Fe2 C31 41.1(3) . .
C36 Fe2 C31 119.8(3) . .
C34 Fe2 C31 68.2(3) . .
C32 Fe2 C31 41.2(3) . .
C33 Fe2 C31 68.7(3) . .
C39 Fe2 C35 40.4(3) . .
C38 Fe2 C35 68.5(4) . .
C37 Fe2 C35 67.3(4) . .
C30 Fe2 C35 118.5(3) . .
C36 Fe2 C35 41.4(3) . .
C34 Fe2 C35 107.4(4) . .
C32 Fe2 C35 162.8(3) . .
C33 Fe2 C35 125.4(4) . .
C31 Fe2 C35 153.9(3) . .
C61 Fe3 C65 157.1(3) . .
C61 Fe3 C63 125.0(3) . .
C65 Fe3 C63 67.9(3) . .
C61 Fe3 C58 68.9(3) . .
C65 Fe3 C58 123.1(3) . .
C63 Fe3 C58 122.2(3) . .
C61 Fe3 C57 41.7(2) . .
C65 Fe3 C57 159.6(3) . .
C63 Fe3 C57 108.0(3) . .
C58 Fe3 C57 40.7(2) . .
C61 Fe3 C60 40.5(2) . .
C65 Fe3 C60 121.6(3) . .
C63 Fe3 C60 161.5(3) . .
C58 Fe3 C60 68.0(3) . .
C57 Fe3 C60 68.7(3) . .
C61 Fe3 C62 108.9(3) . .
C65 Fe3 C62 67.5(3) . .
C63 Fe3 C62 40.2(3) . .
C58 Fe3 C62 158.3(3) . .
C57 Fe3 C62 123.3(3) . .
C60 Fe3 C62 125.3(3) . .
C61 Fe3 C64 161.0(3) . .
C65 Fe3 C64 40.6(2) . .
C63 Fe3 C64 39.9(3) . .
C58 Fe3 C64 107.5(3) . .
C57 Fe3 C64 123.5(3) . .
C60 Fe3 C64 157.1(3) . .
C62 Fe3 C64 67.1(3) . .
C61 Fe3 C59 68.3(3) . .
C65 Fe3 C59 107.0(3) . .
C63 Fe3 C59 157.4(3) . .
C58 Fe3 C59 40.7(2) . .
C57 Fe3 C59 68.6(3) . .
C60 Fe3 C59 40.0(2) . .
C62 Fe3 C59 160.2(3) . .
C64 Fe3 C59 121.9(3) . .
C61 Fe3 C66 121.9(3) . .
C65 Fe3 C66 40.5(2) . .
C63 Fe3 C66 68.3(3) . .
C58 Fe3 C66 159.3(3) . .
C57 Fe3 C66 158.6(3) . .
C60 Fe3 C66 107.7(3) . .
C62 Fe3 C66 40.5(3) . .
C64 Fe3 C66 68.1(3) . .
C59 Fe3 C66 123.0(3) . .
C76 Fe4 C75 38.1(3) . .
C76 Fe4 C69 153.5(4) . .
C75 Fe4 C69 166.4(4) . .
C76 Fe4 C72 128.6(3) . .
C75 Fe4 C72 109.8(4) . .
C69 Fe4 C72 68.2(3) . .
C76 Fe4 C78 67.2(4) . .
C75 Fe4 C78 64.9(4) . .
C69 Fe4 C78 109.6(3) . .
C72 Fe4 C78 149.5(4) . .
C76 Fe4 C74 66.4(4) . .
C75 Fe4 C74 39.8(3) . .
C69 Fe4 C74 128.3(3) . .
C72 Fe4 C74 118.3(4) . .
C78 Fe4 C74 37.7(3) . .
C76 Fe4 C70 120.0(4) . .
C75 Fe4 C70 151.7(3) . .
C69 Fe4 C70 41.2(3) . .
C72 Fe4 C70 67.7(3) . .
C78 Fe4 C70 131.9(3) . .
C74 Fe4 C70 167.2(3) . .
C76 Fe4 C73 165.6(3) . .
C75 Fe4 C73 129.2(4) . .
C69 Fe4 C73 40.5(3) . .
C72 Fe4 C73 41.1(3) . .
C78 Fe4 C73 116.9(3) . .
C74 Fe4 C73 107.8(4) . .
C70 Fe4 C73 68.7(3) . .
C76 Fe4 C71 110.1(3) . .
C75 Fe4 C71 119.1(3) . .
C69 Fe4 C71 68.5(3) . .
C72 Fe4 C71 39.3(3) . .
C78 Fe4 C71 170.6(4) . .
C74 Fe4 C71 150.6(4) . .
C70 Fe4 C71 40.7(3) . .
C73 Fe4 C71 68.1(3) . .
C76 Fe4 C77 42.4(3) . .
C75 Fe4 C77 67.6(4) . .
C69 Fe4 C77 117.2(3) . .
C72 Fe4 C77 168.2(3) . .
C78 Fe4 C77 41.0(3) . .
C74 Fe4 C77 67.7(4) . .
C70 Fe4 C77 108.8(4) . .
C73 Fe4 C77 149.5(3) . .
C71 Fe4 C77 130.9(4) . .
C16 N1 C15 113.9(5) . .
C16 N1 C28 115.4(5) . .
C15 N1 C28 111.5(5) . .
C54 N2 C67 115.5(5) . .
C54 N2 C55 114.3(5) . .
C67 N2 C55 113.7(5) . .
C14 C1 C6 118.8(7) . .
C14 C1 C2 124.5(6) . .
C6 C1 C2 116.7(7) . .
C3 C2 C1 122.3(7) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C2 C3 C4 121.2(8) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 119.6(8) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 122.4(7) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C7 C6 C1 120.6(7) . .
C7 C6 C5 121.5(6) . .
C1 C6 C5 117.9(7) . .
C8 C7 C6 121.4(6) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C7 C8 C9 122.3(6) . .
C7 C8 C13 119.2(7) . .
C9 C8 C13 118.5(7) . .
C10 C9 C8 122.1(7) . .
C10 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C9 C10 C11 119.3(8) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C12 C11 C10 121.4(8) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C13 122.9(7) . .
C11 C12 H12 118.5 . .
C13 C12 H12 118.5 . .
C14 C13 C12 124.6(6) . .
C14 C13 C8 119.7(7) . .
C12 C13 C8 115.7(7) . .
C1 C14 C13 120.4(6) . .
C1 C14 C15 121.8(6) . .
C13 C14 C15 117.7(6) . .
N1 C15 C14 112.1(5) . .
N1 C15 H15A 109.2 . .
C14 C15 H15A 109.2 . .
N1 C15 H15B 109.2 . .
C14 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
N1 C16 C17 116.4(5) . .
N1 C16 H16A 108.2 . .
C17 C16 H16A 108.2 . .
N1 C16 H16B 108.2 . .
C17 C16 H16B 108.2 . .
H16A C16 H16B 107.3 . .
C16 C17 Se1 109.4(4) . .
C16 C17 H17A 109.8 . .
Se1 C17 H17A 109.8 . .
C16 C17 H17B 109.8 . .
Se1 C17 H17B 109.8 . .
H17A C17 H17B 108.2 . .
C22 C18 C19 106.7(6) . .
C22 C18 Se1 127.7(5) . .
C19 C18 Se1 125.6(5) . .
C22 C18 Fe1 69.9(4) . .
C19 C18 Fe1 68.7(3) . .
Se1 C18 Fe1 127.2(3) . .
C20 C19 C18 108.0(6) . .
C20 C19 Fe1 70.0(4) . .
C18 C19 Fe1 69.7(3) . .
C20 C19 H19 126.5 . .
C18 C19 H19 125.5 . .
Fe1 C19 H19 125.5 . .
C21 C20 C19 108.8(6) . .
C21 C20 Fe1 70.4(4) . .
C19 C20 Fe1 69.6(4) . .
C21 C20 H20 125.9 . .
C19 C20 H20 125.3 . .
Fe1 C20 H20 126.1 . .
C20 C21 C22 107.8(6) . .
C20 C21 Fe1 69.4(4) . .
C22 C21 Fe1 69.6(4) . .
C20 C21 H21 126.1 . .
C22 C21 H21 126.0 . .
Fe1 C21 H21 126.3 . .
C18 C22 C21 108.7(6) . .
C18 C22 Fe1 69.7(4) . .
C21 C22 Fe1 69.7(4) . .
C18 C22 H22 125.6 . .
C21 C22 H22 125.7 . .
Fe1 C22 H22 126.5 . .
C24 C23 C27 107.9(6) . .
C24 C23 Fe1 69.2(4) . .
C27 C23 Fe1 69.5(4) . .
C24 C23 H23 126.1 . .
C27 C23 H23 126.0 . .
Fe1 C23 H23 126.6 . .
C23 C24 C25 107.4(7) . .
C23 C24 Fe1 70.6(4) . .
C25 C24 Fe1 70.2(4) . .
C23 C24 H24 126.4 . .
C25 C24 H24 126.3 . .
Fe1 C24 H24 125.0 . .
C26 C25 C24 108.9(7) . .
C26 C25 Fe1 70.1(4) . .
C24 C25 Fe1 69.2(4) . .
C26 C25 H25 125.5 . .
C24 C25 H25 125.6 . .
Fe1 C25 H25 126.6 . .
C27 C26 C25 107.5(7) . .
C27 C26 Fe1 69.9(4) . .
C25 C26 Fe1 69.8(4) . .
C27 C26 H26 126.1 . .
C25 C26 H26 126.3 . .
Fe1 C26 H26 125.5 . .
C26 C27 C23 108.3(6) . .
C26 C27 Fe1 70.1(4) . .
C23 C27 Fe1 69.9(4) . .
C26 C27 H27 125.9 . .
C23 C27 H27 125.8 . .
Fe1 C27 H27 125.9 . .
N1 C28 C29 113.8(6) . .
N1 C28 H28A 108.8 . .
C29 C28 H28A 108.8 . .
N1 C28 H28B 108.8 . .
C29 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
C28 C29 Se2 114.3(5) . .
C28 C29 H29A 108.7 . .
Se2 C29 H29A 108.7 . .
C28 C29 H29B 108.7 . .
Se2 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
C34 C30 C31 106.8(6) . .
C34 C30 Se2 124.9(6) . .
C31 C30 Se2 128.3(6) . .
C34 C30 Fe2 69.6(4) . .
C31 C30 Fe2 70.3(4) . .
Se2 C30 Fe2 124.9(4) . .
C30 C31 C32 106.5(7) . .
C30 C31 Fe2 68.7(5) . .
C32 C31 Fe2 69.0(5) . .
C30 C31 H31 126.7 . .
C32 C31 H31 126.8 . .
Fe2 C31 H31 127.2 . .
C33 C32 C31 108.7(8) . .
C33 C32 Fe2 70.1(6) . .
C31 C32 Fe2 69.7(5) . .
C33 C32 H32 126.2 . .
C31 C32 H32 125.1 . .
Fe2 C32 H32 126.5 . .
C34 C33 C32 107.9(7) . .
C34 C33 Fe2 69.6(5) . .
C32 C33 Fe2 69.7(5) . .
C34 C33 H33 126.8 . .
C32 C33 H33 125.4 . .
Fe2 C33 H33 125.8 . .
C33 C34 C30 110.1(7) . .
C33 C34 Fe2 70.7(5) . .
C30 C34 Fe2 69.4(5) . .
C33 C34 H34 125.0 . .
C30 C34 H34 124.9 . .
Fe2 C34 H34 126.1 . .
C39 C35 C36 100.8(9) . .
C39 C35 Fe2 67.9(6) . .
C36 C35 Fe2 68.2(5) . .
C39 C35 H35 131.3 . .
C36 C35 H35 127.9 . .
Fe2 C35 H35 127.1 . .
C37 C36 C35 109.8(8) . .
C37 C36 Fe2 70.6(6) . .
C35 C36 Fe2 70.4(5) . .
C37 C36 H36 124.8 . .
C35 C36 H36 125.3 . .
Fe2 C36 H36 123.6 . .
C36 C37 C38 110.7(9) . .
C36 C37 Fe2 71.4(6) . .
C38 C37 Fe2 70.0(5) . .
C36 C37 H37 126.2 . .
C38 C37 H37 123.1 . .
Fe2 C37 H37 126.3 . .
C39 C38 C37 104.6(9) . .
C39 C38 Fe2 70.1(6) . .
C37 C38 Fe2 69.6(5) . .
C39 C38 H38 127.9 . .
C37 C38 H38 127.4 . .
Fe2 C38 H38 126.7 . .
C38 C39 C35 114.0(9) . .
C38 C39 Fe2 71.3(6) . .
C35 C39 Fe2 71.7(5) . .
C38 C39 H39 123.5 . .
C35 C39 H39 122.3 . .
Fe2 C39 H39 122.8 . .
C53 C40 C45 120.2(6) . .
C53 C40 C41 123.4(6) . .
C45 C40 C41 116.3(6) . .
C42 C41 C40 122.2(6) . .
C42 C41 H41 118.9 . .
C40 C41 H41 118.9 . .
C41 C42 C43 120.7(7) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C44 C43 C42 119.9(7) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 120.9(7) . .
C43 C44 H44 119.6 . .
C45 C44 H44 119.6 . .
C46 C45 C44 121.1(6) . .
C46 C45 C40 118.9(7) . .
C44 C45 C40 120.0(7) . .
C45 C46 C47 122.8(6) . .
C45 C46 H46 118.6 . .
C47 C46 H46 118.6 . .
C46 C47 C48 121.9(6) . .
C46 C47 C52 118.3(6) . .
C48 C47 C52 119.8(6) . .
C49 C48 C47 122.0(6) . .
C49 C48 H48 119.0 . .
C47 C48 H48 119.0 . .
C48 C49 C50 119.2(7) . .
C48 C49 H49 120.4 . .
C50 C49 H49 120.4 . .
C51 C50 C49 120.4(7) . .
C51 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C50 C51 C52 123.8(6) . .
C50 C51 H51 118.1 . .
C52 C51 H51 118.1 . .
C53 C52 C51 125.3(6) . .
C53 C52 C47 120.1(6) . .
C51 C52 C47 114.7(6) . .
C52 C53 C40 119.7(6) . .
C52 C53 C54 121.5(6) . .
C40 C53 C54 118.7(6) . .
N2 C54 C53 112.8(5) . .
N2 C54 H54A 109.0 . .
C53 C54 H54A 109.0 . .
N2 C54 H54B 109.0 . .
C53 C54 H54B 109.0 . .
H54A C54 H54B 107.8 . .
N2 C55 C56 115.1(5) . .
N2 C55 H55A 108.5 . .
C56 C55 H55A 108.5 . .
N2 C55 H55B 108.5 . .
C56 C55 H55B 108.5 . .
H55A C55 H55B 107.5 . .
C55 C56 Se3 110.5(4) . .
C55 C56 H56A 109.5 . .
Se3 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
Se3 C56 H56B 109.5 . .
H56A C56 H56B 108.1 . .
C58 C57 C61 106.6(6) . .
C58 C57 Se3 127.3(5) . .
C61 C57 Se3 126.1(5) . .
C58 C57 Fe3 69.5(4) . .
C61 C57 Fe3 68.5(3) . .
Se3 C57 Fe3 126.3(3) . .
C57 C58 C59 108.5(6) . .
C57 C58 Fe3 69.8(4) . .
C59 C58 Fe3 69.9(4) . .
C57 C58 H58 125.6 . .
C59 C58 H58 125.8 . .
Fe3 C58 H58 126.8 . .
C60 C59 C58 108.1(6) . .
C60 C59 Fe3 69.9(4) . .
C58 C59 Fe3 69.4(4) . .
C60 C59 H59 126.1 . .
C58 C59 H59 125.8 . .
Fe3 C59 H59 125.8 . .
C59 C60 C61 109.0(6) . .
C59 C60 Fe3 70.1(4) . .
C61 C60 Fe3 69.0(4) . .
C59 C60 H60 125.6 . .
C61 C60 H60 125.4 . .
Fe3 C60 H60 127.1 . .
C60 C61 C57 107.7(6) . .
C60 C61 Fe3 70.5(3) . .
C57 C61 Fe3 69.9(3) . .
C60 C61 H61 126.6 . .
C57 C61 H61 125.7 . .
Fe3 C61 H61 125.0 . .
C63 C62 C66 108.9(7) . .
C63 C62 Fe3 69.3(4) . .
C66 C62 Fe3 69.9(4) . .
C63 C62 H62 125.8 . .
C66 C62 H62 125.3 . .
Fe3 C62 H62 126.4 . .
C64 C63 C62 108.2(7) . .
C64 C63 Fe3 70.7(4) . .
C62 C63 Fe3 70.5(4) . .
C64 C63 H63 125.9 . .
C62 C63 H63 125.9 . .
Fe3 C63 H63 125.1 . .
C63 C64 C65 107.8(6) . .
C63 C64 Fe3 69.4(4) . .
C65 C64 Fe3 68.9(4) . .
C63 C64 H64 126.2 . .
C65 C64 H64 126.0 . .
Fe3 C64 H64 126.8 . .
C66 C65 C64 108.8(6) . .
C66 C65 Fe3 70.7(4) . .
C64 C65 Fe3 70.5(4) . .
C66 C65 H65 125.3 . .
C64 C65 H65 125.9 . .
Fe3 C65 H65 124.8 . .
C65 C66 C62 106.3(6) . .
C65 C66 Fe3 68.8(4) . .
C62 C66 Fe3 69.6(4) . .
C65 C66 H66 126.8 . .
C62 C66 H66 126.9 . .
Fe3 C66 H66 126.4 . .
N2 C67 C68 113.1(5) . .
N2 C67 H67A 109.0 . .
C68 C67 H67A 109.0 . .
N2 C67 H67B 109.0 . .
C68 C67 H67B 109.0 . .
H67A C67 H67B 107.8 . .
C67 C68 Se4 110.0(4) . .
C67 C68 H68A 109.7 . .
Se4 C68 H68A 109.7 . .
C67 C68 H68B 109.7 . .
Se4 C68 H68B 109.7 . .
H68A C68 H68B 108.2 . .
C73 C69 C70 108.6(6) . .
C73 C69 Se4 129.0(6) . .
C70 C69 Se4 122.4(6) . .
C73 C69 Fe4 70.5(4) . .
C70 C69 Fe4 70.1(4) . .
Se4 C69 Fe4 126.0(4) . .
C71 C70 C69 106.7(7) . .
C71 C70 Fe4 69.8(5) . .
C69 C70 Fe4 68.7(5) . .
C71 C70 H70 127.0 . .
C69 C70 H70 126.3 . .
Fe4 C70 H70 126.0 . .
C72 C71 C70 108.4(7) . .
C72 C71 Fe4 69.5(5) . .
C70 C71 Fe4 69.5(5) . .
C72 C71 H71 126.2 . .
C70 C71 H71 125.4 . .
Fe4 C71 H71 126.5 . .
C71 C72 C73 109.8(8) . .
C71 C72 Fe4 71.2(5) . .
C73 C72 Fe4 70.1(5) . .
C71 C72 H72 124.8 . .
C73 C72 H72 125.3 . .
Fe4 C72 H72 125.6 . .
C69 C73 C72 106.4(7) . .
C69 C73 Fe4 69.0(5) . .
C72 C73 Fe4 68.8(5) . .
C69 C73 H73 126.9 . .
C72 C73 H73 126.6 . .
Fe4 C73 H73 126.5 . .
C78 C74 C75 107.3(9) . .
C78 C74 Fe4 70.9(6) . .
C75 C74 Fe4 69.2(6) . .
C78 C74 H74 129.6 . .
C75 C74 H74 123.1 . .
Fe4 C74 H74 124.3 . .
C76 C75 C74 110.5(9) . .
C76 C75 Fe4 70.3(6) . .
C74 C75 Fe4 71.0(5) . .
C76 C75 H75 123.6 . .
C74 C75 H75 125.7 . .
Fe4 C75 H75 130.0 . .
C75 C76 C77 109.3(8) . .
C75 C76 Fe4 71.7(6) . .
C77 C76 Fe4 71.0(5) . .
C75 C76 H76 124.9 . .
C77 C76 H76 125.7 . .
Fe4 C76 H76 120.9 . .
C78 C77 C76 100.6(8) . .
C78 C77 Fe4 68.5(5) . .
C76 C77 Fe4 66.6(5) . .
C78 C77 H77 128.0 . .
C76 C77 H77 131.5 . .
Fe4 C77 H77 127.3 . .
C74 C78 C77 112.3(8) . .
C74 C78 Fe4 71.4(6) . .
C77 C78 Fe4 70.5(5) . .
C74 C78 H78 123.2 . .
C77 C78 H78 124.5 . .
Fe4 C78 H78 125.2 . .
Cl2 C79 Cl1 117.9(7) . .
Cl2 C79 H79A 107.8 . .
Cl1 C79 H79A 107.8 . .
Cl2 C79 H79B 107.8 . .
Cl1 C79 H79B 107.8 . .
H79A C79 H79B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6455(8) .
I1 Cu2 2.6556(10) .
I1 Cu3 2.7050(10) .
I2 Cu4 2.6527(10) .
I2 Cu1 2.6912(10) .
I2 Cu2 2.7770(9) .
I3 Cu2 2.6005(10) .
I3 Cu3 2.6977(10) .
I3 Cu4 2.7694(9) .
I4 Cu3 2.6311(8) .
I4 Cu4 2.6797(10) .
I4 Cu1 2.6968(10) .
Se1 C18 1.888(7) .
Se1 C17 1.975(6) .
Se1 Cu1 2.4358(10) .
Se2 C30 1.878(7) .
Se2 C29 1.964(7) .
Se2 Cu2 2.4153(11) 3_677
Se3 C57 1.878(7) .
Se3 C56 1.973(6) .
Se3 Cu3 2.4333(10) .
Se4 C69 1.914(6) .
Se4 C68 1.969(7) .
Se4 Cu4 2.4275(11) 3_577
Cu2 Se2 2.4153(11) 3_677
Cu4 Se4 2.4275(11) 3_577
Fe1 C24 2.033(7) .
Fe1 C19 2.036(6) .
Fe1 C20 2.042(6) .
Fe1 C25 2.045(7) .
Fe1 C27 2.047(6) .
Fe1 C26 2.049(7) .
Fe1 C18 2.049(6) .
Fe1 C23 2.051(6) .
Fe1 C22 2.051(7) .
Fe1 C21 2.054(7) .
Fe2 C39 2.008(9) .
Fe2 C38 2.022(8) .
Fe2 C37 2.018(9) .
Fe2 C30 2.027(7) .
Fe2 C36 2.028(9) .
Fe2 C34 2.029(8) .
Fe2 C32 2.039(9) .
Fe2 C33 2.044(9) .
Fe2 C31 2.048(8) .
Fe2 C35 2.058(10) .
Fe3 C61 2.029(6) .
Fe3 C65 2.029(6) .
Fe3 C63 2.033(7) .
Fe3 C58 2.043(7) .
Fe3 C57 2.048(6) .
Fe3 C60 2.049(6) .
Fe3 C62 2.049(7) .
Fe3 C64 2.050(6) .
Fe3 C59 2.051(7) .
Fe3 C66 2.053(7) .
Fe4 C76 1.995(9) .
Fe4 C75 2.013(9) .
Fe4 C69 2.015(7) .
Fe4 C72 2.017(8) .
Fe4 C78 2.028(9) .
Fe4 C74 2.035(10) .
Fe4 C70 2.034(9) .
Fe4 C73 2.035(8) .
Fe4 C71 2.037(9) .
Fe4 C77 2.055(9) .
N1 C16 1.462(7) .
N1 C15 1.479(8) .
N1 C28 1.480(8) .
N2 C54 1.456(8) .
N2 C67 1.462(8) .
N2 C55 1.470(7) .
C1 C14 1.382(10) .
C1 C6 1.434(8) .
C1 C2 1.449(10) .
C2 C3 1.327(10) .
C2 H2 0.9300 .
C3 C4 1.420(9) .
C3 H3 0.9300 .
C4 C5 1.328(10) .
C4 H4 0.9300 .
C5 C6 1.450(10) .
C5 H5 0.9300 .
C6 C7 1.382(10) .
C7 C8 1.352(10) .
C7 H7 0.9300 .
C8 C9 1.451(10) .
C8 C13 1.451(9) .
C9 C10 1.328(11) .
C9 H9 0.9300 .
C10 C11 1.421(10) .
C10 H10 0.9300 .
C11 C12 1.334(10) .
C11 H11 0.9300 .
C12 C13 1.432(10) .
C12 H12 0.9300 .
C13 C14 1.401(10) .
C14 C15 1.527(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.540(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C22 1.414(9) .
C18 C19 1.449(9) .
C19 C20 1.408(9) .
C19 H19 0.9299 .
C20 C21 1.407(9) .
C20 H20 0.9301 .
C21 C22 1.427(9) .
C21 H21 0.9302 .
C22 H22 0.9300 .
C23 C24 1.406(9) .
C23 C27 1.422(9) .
C23 H23 0.9299 .
C24 C25 1.415(9) .
C24 H24 0.9301 .
C25 C26 1.406(10) .
C25 H25 0.9301 .
C26 C27 1.402(9) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.517(9) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C34 1.419(10) .
C30 C31 1.430(10) .
C31 C32 1.440(10) .
C31 H31 0.9299 .
C32 C33 1.401(11) .
C32 H32 0.9299 .
C33 C34 1.381(10) .
C33 H33 0.9302 .
C34 H34 0.9300 .
C35 C39 1.406(11) .
C35 C36 1.445(12) .
C35 H35 0.9300 .
C36 C37 1.315(11) .
C36 H36 0.9300 .
C37 C38 1.394(11) .
C37 H37 0.9300 .
C38 C39 1.333(12) .
C38 H38 0.9298 .
C39 H39 0.9301 .
C40 C53 1.404(9) .
C40 C45 1.427(8) .
C40 C41 1.434(10) .
C41 C42 1.341(10) .
C41 H41 0.9300 .
C42 C43 1.419(9) .
C42 H42 0.9300 .
C43 C44 1.346(10) .
C43 H43 0.9300 .
C44 C45 1.424(10) .
C44 H44 0.9300 .
C45 C46 1.373(9) .
C46 C47 1.388(9) .
C46 H46 0.9300 .
C47 C48 1.413(9) .
C47 C52 1.441(8) .
C48 C49 1.350(9) .
C48 H48 0.9300 .
C49 C50 1.409(9) .
C49 H49 0.9300 .
C50 C51 1.336(9) .
C50 H50 0.9300 .
C51 C52 1.437(9) .
C51 H51 0.9300 .
C52 C53 1.396(9) .
C53 C54 1.531(8) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.534(8) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.422(9) .
C57 C61 1.450(8) .
C58 C59 1.425(9) .
C58 H58 0.9301 .
C59 C60 1.402(9) .
C59 H59 0.9301 .
C60 C61 1.413(9) .
C60 H60 0.9299 .
C61 H61 0.9301 .
C62 C63 1.402(9) .
C62 C66 1.419(9) .
C62 H62 0.9298 .
C63 C64 1.394(9) .
C63 H63 0.9300 .
C64 C65 1.415(9) .
C64 H64 0.9300 .
C65 C66 1.413(9) .
C65 H65 0.9301 .
C66 H66 0.9300 .
C67 C68 1.530(8) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C73 1.400(10) .
C69 C70 1.426(10) .
C70 C71 1.417(10) .
C70 H70 0.9300 .
C71 C72 1.364(11) .
C71 H71 0.9298 .
C72 C73 1.421(9) .
C72 H72 0.9298 .
C73 H73 0.9300 .
C74 C78 1.312(11) .
C74 C75 1.378(11) .
C74 H74 0.9299 .
C75 C76 1.307(12) .
C75 H75 0.9298 .
C76 C77 1.465(11) .
C76 H76 0.9300 .
C77 C78 1.429(12) .
C77 H77 0.9301 .
C78 H78 0.9302 .
Cl1 C79 1.668(12) .
Cl2 C79 1.593(11) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
