#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:31:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178815 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/69/4106983.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_4106983
loop_
_publ_author_name
'Timothy C. Berto'
'Melissa B. Hoffman'
'Yuki Murata'
'Kira B. Landenberger'
'E. Ercan Alp'
'Jiyong Zhao'
'Nicolai Lehnert'
_publ_section_title
;
 Structural and Electronic Characterization of Non-Heme Fe(II)-Nitrosyls
 as Biomimetic Models of the FeB Center of Bacterial Nitric Oxide
 Reductase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16714
_journal_page_last               16717
_journal_paper_doi               10.1021/ja111693f
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C270 H288 Cl10 Fe18 N72 O94'
_chemical_formula_weight         7405.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.0612(3)
_cell_length_b                   20.0612(3)
_cell_length_c                   81.585(6)
_cell_measurement_reflns_used    96718
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      2.6
_cell_volume                     28435(2)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 22.2222
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_limit_l_min       -98
_diffrn_reflns_number            164807
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    6.667
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       plate
_exptl_crystal_F_000             11406
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         11543
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1451P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2205
_reflns_number_gt                7948
_reflns_number_total             11543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111693f_si_003.cif
_cod_data_source_block           tbe
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4106983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Fe1 Fe 0.83851(3) 0.23218(4) 0.109873(8) 0.04903(19) Uani 1 1 d . . .
Fe2 Fe 0.94975(3) 0.50397(4) 0.127447(8) 0.04719(19) Uani 1 1 d . . .
Fe3 Fe -0.00633(5) 0.23923(5) 0.008174(9) 0.0727(3) Uani 1 1 d . A .
N1 N 0.8340(2) 0.2045(2) 0.08454(4) 0.0575(9) Uani 1 1 d . . .
N2 N 0.88738(19) 0.15420(19) 0.10944(4) 0.0527(8) Uani 1 1 d . . .
N3 N 0.87147(19) 0.23394(19) 0.13489(4) 0.0511(8) Uani 1 1 d . . .
N4 N 0.7923(2) 0.2867(2) 0.11057(4) 0.0560(9) Uani 1 1 d . . .
N5 N 1.00415(19) 0.52533(19) 0.15086(4) 0.0504(8) Uani 1 1 d . . .
N6 N 1.07330(18) 0.56231(19) 0.12126(4) 0.0494(8) Uani 1 1 d . . .
N7 N 0.94795(19) 0.5122(2) 0.10130(4) 0.0514(8) Uani 1 1 d . . .
N8 N 0.8536(2) 0.4603(2) 0.13444(5) 0.0589(9) Uani 1 1 d . . .
N9 N -0.0176(3) 0.2433(3) -0.01778(5) 0.0746(11) Uani 1 1 d . . .
N10 N 0.0172(3) 0.3579(3) 0.00474(6) 0.0848(13) Uani 1 1 d . . .
N11 N 0.0141(3) 0.2810(4) 0.03219(6) 0.0960(16) Uani 1 1 d . . .
N12 N -0.0196(3) 0.1462(4) 0.01154(9) 0.1043(18) Uani 1 1 d . . .
O1 O 0.7451(2) 0.2996(2) 0.11458(6) 0.1021(14) Uani 1 1 d . . .
O2 O 0.73057(15) 0.13640(15) 0.11446(3) 0.0526(7) Uani 1 1 d . . .
O3 O 0.95262(16) 0.31991(16) 0.10605(3) 0.0542(7) Uani 1 1 d . . .
O4 O 0.94610(15) 0.40032(15) 0.12381(3) 0.0503(6) Uani 1 1 d . . .
O5 O 0.8062(2) 0.4618(3) 0.14246(5) 0.0921(12) Uani 1 1 d . . .
O6 O 0.96603(15) 0.61416(16) 0.12875(3) 0.0527(7) Uani 1 1 d . . .
O7 O 0.1095(2) 0.2799(2) 0.00459(5) 0.0834(11) Uani 1 1 d . . .
O8 O -0.035(2) 0.0981(12) 0.0216(5) 0.176(18) Uani 0.43(4) 1 d P A 1
O8A O -0.0057(7) 0.0955(7) 0.0095(4) 0.147(8) Uani 0.57(4) 1 d P A 2
O9 O -0.1196(2) 0.2142(2) 0.01099(4) 0.0796(10) Uani 1 1 d . . .
C1 C 0.7927(3) 0.2153(3) 0.07299(6) 0.0732(14) Uani 1 1 d . . .
H1A H 0.7627 0.2379 0.0760 0.088 Uiso 1 1 calc R . .
C2 C 0.7925(4) 0.1944(4) 0.05684(7) 0.0919(18) Uani 1 1 d . . .
H2B H 0.7648 0.2047 0.0488 0.110 Uiso 1 1 calc R . .
C3 C 0.8329(3) 0.1587(4) 0.05276(7) 0.0885(18) Uani 1 1 d . . .
H3A H 0.8317 0.1421 0.0418 0.106 Uiso 1 1 calc R . .
C4 C 0.8746(3) 0.1468(3) 0.06420(6) 0.0719(13) Uani 1 1 d . . .
H4B H 0.9025 0.1216 0.0613 0.086 Uiso 1 1 calc R . .
C5 C 0.8763(3) 0.1718(3) 0.08021(5) 0.0581(11) Uani 1 1 d . . .
C6 C 0.9261(3) 0.1676(3) 0.09321(5) 0.0585(11) Uani 1 1 d . . .
H6A H 0.9760 0.2164 0.0935 0.070 Uiso 1 1 calc R . .
H6B H 0.9362 0.1252 0.0908 0.070 Uiso 1 1 calc R . .
C7 C 0.9436(3) 0.1779(3) 0.12302(5) 0.0611(11) Uani 1 1 d . . .
H7A H 0.9948 0.2175 0.1190 0.073 Uiso 1 1 calc R . .
H7B H 0.9476 0.1329 0.1266 0.073 Uiso 1 1 calc R . .
C8 C 0.9220(2) 0.2095(2) 0.13748(5) 0.0524(10) Uani 1 1 d . . .
C9 C 0.9555(3) 0.2176(3) 0.15264(6) 0.0627(12) Uani 1 1 d . . .
H9A H 0.9900 0.1988 0.1545 0.075 Uiso 1 1 calc R . .
C10 C 0.9388(3) 0.2534(3) 0.16528(6) 0.0614(11) Uani 1 1 d . . .
H10A H 0.9631 0.2610 0.1757 0.074 Uiso 1 1 calc R . .
C11 C 0.8867(3) 0.2774(3) 0.16254(5) 0.0585(11) Uani 1 1 d . . .
H11A H 0.8739 0.3012 0.1711 0.070 Uiso 1 1 calc R . .
C12 C 0.8532(2) 0.2671(2) 0.14738(5) 0.0543(10) Uani 1 1 d . . .
H12A H 0.8166 0.2832 0.1456 0.065 Uiso 1 1 calc R . .
C13 C 0.9821(2) 0.3840(2) 0.11324(5) 0.0512(9) Uani 1 1 d . . .
C14 C 1.0635(2) 0.4420(2) 0.10900(6) 0.0541(10) Uani 1 1 d . . .
H14A H 1.0639 0.4633 0.0980 0.065 Uiso 1 1 calc R . .
H14B H 1.0934 0.4151 0.1082 0.065 Uiso 1 1 calc R . .
C15 C 1.1039(2) 0.5077(2) 0.12074(6) 0.0558(10) Uani 1 1 d . . .
H15A H 1.1591 0.5370 0.1178 0.067 Uiso 1 1 calc R . .
H15B H 1.1002 0.4866 0.1319 0.067 Uiso 1 1 calc R . .
C16 C 0.9692(3) 0.4896(2) 0.16509(5) 0.0529(10) Uani 1 1 d . . .
H16A H 0.9163 0.4514 0.1650 0.063 Uiso 1 1 calc R . .
C17 C 1.0093(3) 0.5081(3) 0.17966(6) 0.0601(11) Uani 1 1 d . . .
H17A H 0.9842 0.4830 0.1895 0.072 Uiso 1 1 calc R . .
C18 C 1.0866(3) 0.5635(3) 0.17974(6) 0.0628(12) Uani 1 1 d . . .
H18A H 1.1149 0.5771 0.1897 0.075 Uiso 1 1 calc R . .
C19 C 1.1220(3) 0.5984(3) 0.16546(6) 0.0632(12) Uani 1 1 d . . .
H19A H 1.1754 0.6354 0.1653 0.076 Uiso 1 1 calc R . .
C20 C 1.0795(2) 0.5797(2) 0.15103(5) 0.0528(10) Uani 1 1 d . . .
C21 C 1.1137(2) 0.6185(2) 0.13497(5) 0.0542(10) Uani 1 1 d . . .
H21A H 1.1693 0.6359 0.1348 0.065 Uiso 1 1 calc R . .
H21B H 1.1074 0.6641 0.1336 0.065 Uiso 1 1 calc R . .
C22 C 1.0838(2) 0.6022(3) 0.10555(6) 0.0593(11) Uani 1 1 d . . .
H22A H 1.1316 0.6101 0.1003 0.071 Uiso 1 1 calc R . .
H22B H 1.0896 0.6535 0.1076 0.071 Uiso 1 1 calc R . .
C23 C 1.0169(3) 0.5575(3) 0.09410(6) 0.0601(11) Uani 1 1 d . . .
C24 C 1.0243(3) 0.5629(3) 0.07718(6) 0.0767(14) Uani 1 1 d . . .
H24A H 1.0733 0.5934 0.0723 0.092 Uiso 1 1 calc R . .
C25 C 0.9595(3) 0.5233(4) 0.06763(7) 0.0864(17) Uani 1 1 d . . .
H25A H 0.9630 0.5281 0.0560 0.104 Uiso 1 1 calc R . .
C26 C 0.8890(3) 0.4764(3) 0.07511(6) 0.0702(13) Uani 1 1 d . . .
H26A H 0.8440 0.4472 0.0687 0.084 Uiso 1 1 calc R . .
C27 C 0.8853(2) 0.4727(3) 0.09182(5) 0.0540(10) Uani 1 1 d . . .
H27A H 0.8369 0.4412 0.0969 0.065 Uiso 1 1 calc R . .
C28 C 0.9238(2) 0.6377(2) 0.12229(5) 0.0508(9) Uani 1 1 d . . .
C29 C 0.9496(3) 0.7213(3) 0.12451(6) 0.0563(10) Uani 1 1 d . . .
H29A H 1.0062 0.7501 0.1259 0.068 Uiso 1 1 calc R . .
H29B H 0.9263 0.7275 0.1347 0.068 Uiso 1 1 calc R . .
C30 C 0.9286(2) 0.7563(3) 0.11040(6) 0.0591(11) Uani 1 1 d . . .
H30A H 0.9593 0.8130 0.1113 0.071 Uiso 1 1 calc R . .
H30B H 0.9434 0.7415 0.1000 0.071 Uiso 1 1 calc R . .
C31 C -0.0225(4) 0.1897(4) -0.02830(7) 0.0942(19) Uani 1 1 d . . .
H31A H -0.0180 0.1476 -0.0243 0.113 Uiso 1 1 calc R . .
C32 C -0.0342(4) 0.1949(5) -0.04503(9) 0.123(3) Uani 1 1 d . . .
H32A H -0.0371 0.1571 -0.0525 0.148 Uiso 1 1 calc R . .
C33 C -0.0413(5) 0.2550(7) -0.05036(9) 0.145(4) Uani 1 1 d . . .
H33A H -0.0489 0.2595 -0.0617 0.173 Uiso 1 1 calc R . .
C34 C -0.0377(4) 0.3097(6) -0.03960(9) 0.126(3) Uani 1 1 d . . .
H34A H -0.0430 0.3515 -0.0434 0.151 Uiso 1 1 calc R . .
C35 C -0.0263(4) 0.3025(4) -0.02299(7) 0.0883(17) Uani 1 1 d . . .
C36 C -0.0238(4) 0.3571(4) -0.01049(8) 0.0927(18) Uani 1 1 d . . .
H36A H -0.0771 0.3434 -0.0077 0.111 Uiso 1 1 calc R . .
H36B H 0.0020 0.4096 -0.0152 0.111 Uiso 1 1 calc R . .
C37 C -0.0147(4) 0.3728(4) 0.02020(10) 0.111(2) Uani 1 1 d . . .
H37A H -0.0714 0.3477 0.0195 0.134 Uiso 1 1 calc R . .
H37B H 0.0065 0.4288 0.0217 0.134 Uiso 1 1 calc R . .
C38 C 0.0083(4) 0.3398(5) 0.03469(8) 0.103(2) Uani 1 1 d . . .
C39 C 0.0199(5) 0.3736(6) 0.05101(13) 0.145(4) Uani 1 1 d . . .
H39A H 0.0132 0.4163 0.0533 0.174 Uiso 1 1 calc R . .
C40 C 0.0413(4) 0.3385(5) 0.06280(8) 0.108(2) Uani 1 1 d . . .
H40A H 0.0495 0.3587 0.0736 0.129 Uiso 1 1 calc R . .
C41 C 0.0516(5) 0.2778(6) 0.06020(10) 0.121(3) Uani 1 1 d . . .
H41A H 0.0681 0.2556 0.0684 0.145 Uiso 1 1 calc R . .
C42 C 0.0360(4) 0.2527(5) 0.04493(7) 0.110(3) Uani 1 1 d . . .
H42A H 0.0408 0.2090 0.0425 0.132 Uiso 1 1 calc R . .
C43 C 0.1000(4) 0.4161(4) 0.00421(9) 0.0964(19) Uani 1 1 d . A .
H43A H 0.1224 0.4193 0.0152 0.116 Uiso 1 1 calc R . .
H43B H 0.1052 0.4669 0.0018 0.116 Uiso 1 1 calc R . .
C44 C 0.1470(3) 0.4005(3) -0.00844(7) 0.0796(15) Uani 1 1 d . . .
H44A H 0.1215 0.3919 -0.0192 0.095 Uiso 1 1 calc R A .
H44B H 0.1986 0.4469 -0.0094 0.095 Uiso 1 1 calc R . .
C45 C 0.1568(3) 0.3333(3) -0.00461(6) 0.0697(13) Uani 1 1 d . A .
Cl1 Cl 0.3333 0.6667 0.13758(3) 0.0705(6) Uani 1 3 d S . .
O40 O 0.3333 0.6667 0.12066(14) 0.258(9) Uani 1 3 d S . .
O41 O 0.2777(2) 0.59394(19) 0.14078(8) 0.134(2) Uani 1 1 d . . .
Cl2 Cl 0.14213(9) 0.82191(11) 0.10102(3) 0.1244(8) Uani 1 1 d D . .
O30 O 0.1215(6) 0.8764(4) 0.1059(2) 0.367(11) Uani 1 1 d D B 1
O31 O 0.1619(3) 0.7936(3) 0.11479(5) 0.1222(18) Uani 1 1 d D B 1
O32 O 0.2004(3) 0.8802(5) 0.09376(10) 0.215(4) Uani 1 1 d D B 1
O33 O 0.0784(2) 0.7612(3) 0.09352(5) 0.0963(12) Uani 1 1 d D B 1
Cl3 Cl 0.6667 0.3333 0.07191(5) 0.1119(9) Uani 1 3 d S . .
O50 O 0.7180(6) 0.3164(6) 0.0784(2) 0.213(8) Uani 0.67 1 d P C 1
O51 O 0.7029(6) 0.3072(7) 0.06143(19) 0.174(4) Uani 0.67 1 d P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N4 Fe1 O2 86.53(14) . .
N4 Fe1 O3 100.20(14) . .
O2 Fe1 O3 173.01(12) . .
N4 Fe1 N1 103.11(16) . .
O2 Fe1 N1 92.57(12) . .
O3 Fe1 N1 87.75(12) . .
N4 Fe1 N3 102.37(15) . .
O2 Fe1 N3 90.80(12) . .
O3 Fe1 N3 85.96(12) . .
N1 Fe1 N3 154.45(15) . .
N4 Fe1 N2 175.08(15) . .
O2 Fe1 N2 88.54(12) . .
O3 Fe1 N2 84.71(12) . .
N1 Fe1 N2 77.17(14) . .
N3 Fe1 N2 77.61(13) . .
N8 Fe2 O4 93.86(15) . .
N8 Fe2 O6 93.59(15) . .
O4 Fe2 O6 171.94(11) . .
N8 Fe2 N5 97.62(15) . .
O4 Fe2 N5 95.05(12) . .
O6 Fe2 N5 87.00(12) . .
N8 Fe2 N7 107.65(15) . .
O4 Fe2 N7 86.60(12) . .
O6 Fe2 N7 88.21(12) . .
N5 Fe2 N7 154.52(13) . .
N8 Fe2 N6 174.29(15) . .
O4 Fe2 N6 88.06(11) . .
O6 Fe2 N6 84.82(12) . .
N5 Fe2 N6 76.83(13) . .
N7 Fe2 N6 77.82(13) . .
N12 Fe3 O7 89.1(2) . .
N12 Fe3 O9 99.1(2) . .
O7 Fe3 O9 171.78(16) . .
N12 Fe3 N11 100.0(3) . .
O7 Fe3 N11 91.05(18) . .
O9 Fe3 N11 87.98(18) . .
N12 Fe3 N9 103.4(3) . .
O7 Fe3 N9 87.98(16) . .
O9 Fe3 N9 89.68(16) . .
N11 Fe3 N9 156.6(2) . .
N12 Fe3 N10 176.5(2) . .
O7 Fe3 N10 87.99(17) . .
O9 Fe3 N10 83.83(17) . .
N11 Fe3 N10 78.1(2) . .
N9 Fe3 N10 78.55(18) . .
C1 N1 C5 118.8(4) . .
C1 N1 Fe1 126.1(4) . .
C5 N1 Fe1 115.1(3) . .
C7 N2 C30 112.2(3) . 3_665
C7 N2 C6 111.3(3) . .
C30 N2 C6 107.7(3) 3_665 .
C7 N2 Fe1 107.2(3) . .
C30 N2 Fe1 113.1(3) 3_665 .
C6 N2 Fe1 105.1(3) . .
C8 N3 C12 119.7(4) . .
C8 N3 Fe1 115.2(3) . .
C12 N3 Fe1 124.4(3) . .
O1 N4 Fe1 154.7(3) . .
C20 N5 C16 119.3(4) . .
C20 N5 Fe2 115.1(3) . .
C16 N5 Fe2 125.5(3) . .
C22 N6 C15 111.9(3) . .
C22 N6 C21 111.3(3) . .
C15 N6 C21 107.8(3) . .
C22 N6 Fe2 107.8(2) . .
C15 N6 Fe2 112.4(2) . .
C21 N6 Fe2 105.5(2) . .
C27 N7 C23 119.1(4) . .
C27 N7 Fe2 125.1(3) . .
C23 N7 Fe2 115.7(3) . .
O5 N8 Fe2 150.4(4) . .
C31 N9 C35 120.9(5) . .
C31 N9 Fe3 124.8(4) . .
C35 N9 Fe3 114.1(4) . .
C43 N10 C36 112.4(5) . .
C43 N10 C37 106.7(5) . .
C36 N10 C37 114.5(5) . .
C43 N10 Fe3 114.0(4) . .
C36 N10 Fe3 106.1(4) . .
C37 N10 Fe3 103.0(4) . .
C38 N11 C42 117.9(7) . .
C38 N11 Fe3 115.9(5) . .
C42 N11 Fe3 126.1(6) . .
O8 N12 O8A 58.7(17) . .
O8 N12 Fe3 144(2) . .
O8A N12 Fe3 154.2(11) . .
C28 O2 Fe1 129.2(3) 3_665 .
C13 O3 Fe1 123.0(3) . .
C13 O4 Fe2 128.3(3) . .
C28 O6 Fe2 126.6(3) . .
C45 O7 Fe3 129.7(3) . .
C45 O9 Fe3 123.8(4) 12 .
N1 C1 C2 122.0(6) . .
C3 C2 C1 118.6(6) . .
C4 C3 C2 120.5(5) . .
C3 C4 C5 119.2(5) . .
N1 C5 C4 120.7(5) . .
N1 C5 C6 116.3(4) . .
C4 C5 C6 123.0(5) . .
C5 C6 N2 109.9(4) . .
N2 C7 C8 113.0(3) . .
N3 C8 C9 120.6(4) . .
N3 C8 C7 117.3(3) . .
C9 C8 C7 121.9(4) . .
C8 C9 C10 119.8(4) . .
C11 C10 C9 119.0(4) . .
C10 C11 C12 119.7(4) . .
N3 C12 C11 121.1(4) . .
O3 C13 O4 122.9(4) . .
O3 C13 C14 117.3(4) . .
O4 C13 C14 119.8(4) . .
C13 C14 C15 115.9(4) . .
C14 C15 N6 115.0(3) . .
N5 C16 C17 121.2(4) . .
C16 C17 C18 119.2(5) . .
C19 C18 C17 119.7(4) . .
C18 C19 C20 119.5(4) . .
N5 C20 C19 121.0(4) . .
N5 C20 C21 116.5(4) . .
C19 C20 C21 122.5(4) . .
C20 C21 N6 108.9(3) . .
N6 C22 C23 112.0(3) . .
N7 C23 C24 121.2(4) . .
N7 C23 C22 116.0(4) . .
C24 C23 C22 122.8(4) . .
C25 C24 C23 119.0(5) . .
C24 C25 C26 119.3(5) . .
C27 C26 C25 119.0(5) . .
N7 C27 C26 122.2(4) . .
O2 C28 O6 122.7(4) 2_655 .
O2 C28 C29 120.9(4) 2_655 .
O6 C28 C29 116.4(4) . .
C28 C29 C30 114.0(4) . .
N2 C30 C29 115.0(4) 2_655 .
N9 C31 C32 120.9(7) . .
C33 C32 C31 118.4(8) . .
C32 C33 C34 121.1(8) . .
C33 C34 C35 118.9(9) . .
N9 C35 C34 119.8(7) . .
N9 C35 C36 117.5(5) . .
C34 C35 C36 122.7(7) . .
C35 C36 N10 113.4(5) . .
N10 C37 C38 108.1(6) . .
N11 C38 C39 121.1(9) . .
N11 C38 C37 117.9(6) . .
C39 C38 C37 121.0(9) . .
C40 C39 C38 114.6(9) . .
C41 C40 C39 125.3(8) . .
C42 C41 C40 112.2(9) . .
C41 C42 N11 128.8(9) . .
N10 C43 C44 114.9(5) . .
C45 C44 C43 114.6(5) . .
O9 C45 O7 123.2(5) 11 .
O9 C45 C44 116.1(5) 11 .
O7 C45 C44 120.7(5) . .
O41 Cl1 O41 116.35(19) 3_565 .
O41 Cl1 O41 116.4(2) 3_565 2_665
O41 Cl1 O41 116.4(2) . 2_665
O41 Cl1 O40 101.2(3) 3_565 .
O41 Cl1 O40 101.2(3) . .
O41 Cl1 O40 101.2(3) 2_665 .
O32 Cl2 O33 127.0(4) . .
O32 Cl2 O31 114.6(4) . .
O33 Cl2 O31 108.7(3) . .
O32 Cl2 O30 85.0(7) . .
O33 Cl2 O30 107.8(4) . .
O31 Cl2 O30 110.0(7) . .
O50 Cl3 O50 105.4(10) . 3_665
O50 Cl3 O50 105.4(10) . 2_655
O50 Cl3 O50 105.4(10) 3_665 2_655
O50 Cl3 O51 62.3(8) . .
O50 Cl3 O51 118.7(8) 3_665 .
O50 Cl3 O51 135.8(8) 2_655 .
O50 Cl3 O51 135.8(8) . 3_665
O50 Cl3 O51 62.3(8) 3_665 3_665
O50 Cl3 O51 118.7(8) 2_655 3_665
O51 Cl3 O51 85.8(9) . 3_665
O50 Cl3 O51 118.7(8) . 2_655
O50 Cl3 O51 135.8(8) 3_665 2_655
O50 Cl3 O51 62.3(8) 2_655 2_655
O51 Cl3 O51 85.8(10) . 2_655
O51 Cl3 O51 85.8(9) 3_665 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N4 1.753(4) .
Fe1 O2 2.088(3) .
Fe1 O3 2.099(3) .
Fe1 N1 2.130(4) .
Fe1 N3 2.141(3) .
Fe1 N2 2.223(4) .
Fe2 N8 1.768(4) .
Fe2 O4 2.065(3) .
Fe2 O6 2.069(3) .
Fe2 N5 2.134(3) .
Fe2 N7 2.141(4) .
Fe2 N6 2.206(3) .
Fe3 N12 1.770(7) .
Fe3 O7 2.063(4) .
Fe3 O9 2.080(4) .
Fe3 N11 2.089(5) .
Fe3 N9 2.135(4) .
Fe3 N10 2.201(5) .
N1 C1 1.340(6) .
N1 C5 1.355(6) .
N2 C7 1.479(5) .
N2 C30 1.487(5) 3_665
N2 C6 1.490(5) .
N3 C8 1.346(5) .
N3 C12 1.363(5) .
N4 O1 1.147(5) .
N5 C20 1.351(5) .
N5 C16 1.360(5) .
N6 C22 1.469(6) .
N6 C15 1.500(5) .
N6 C21 1.505(5) .
N7 C27 1.345(5) .
N7 C23 1.352(5) .
N8 O5 1.166(5) .
N9 C31 1.341(7) .
N9 C35 1.352(8) .
N10 C43 1.479(8) .
N10 C36 1.485(8) .
N10 C37 1.511(8) .
N11 C38 1.259(10) .
N11 C42 1.358(9) .
N12 O8 1.18(3) .
N12 O8A 1.195(13) .
O2 C28 1.255(5) 3_665
O3 C13 1.260(5) .
O4 C13 1.268(5) .
O6 C28 1.272(5) .
O7 C45 1.264(6) .
O9 C45 1.259(6) 12
C1 C2 1.382(8) .
C2 C3 1.364(9) .
C3 C4 1.353(8) .
C4 C5 1.394(6) .
C5 C6 1.487(6) .
C7 C8 1.501(6) .
C8 C9 1.378(6) .
C9 C10 1.390(7) .
C10 C11 1.371(7) .
C11 C12 1.373(6) .
C13 C14 1.497(6) .
C14 C15 1.498(6) .
C16 C17 1.378(6) .
C17 C18 1.385(7) .
C18 C19 1.362(7) .
C19 C20 1.391(6) .
C20 C21 1.503(6) .
C22 C23 1.509(6) .
C23 C24 1.387(7) .
C24 C25 1.376(8) .
C25 C26 1.389(7) .
C26 C27 1.365(6) .
C28 O2 1.255(5) 2_655
C28 C29 1.498(6) .
C29 C30 1.513(6) .
C30 N2 1.487(5) 2_655
C31 C32 1.398(10) .
C32 C33 1.355(14) .
C33 C34 1.379(14) .
C34 C35 1.394(9) .
C35 C36 1.478(9) .
C37 C38 1.534(11) .
C38 C39 1.459(11) .
C39 C40 1.382(13) .
C40 C41 1.350(12) .
C41 C42 1.322(9) .
C43 C44 1.532(8) .
C44 C45 1.489(8) .
C45 O9 1.259(6) 11
Cl1 O41 1.347(4) 3_565
Cl1 O41 1.347(4) .
Cl1 O41 1.347(4) 2_665
Cl1 O40 1.381(12) .
Cl2 O32 1.310(5) .
Cl2 O33 1.392(4) .
Cl2 O31 1.403(4) .
Cl2 O30 1.406(9) .
Cl3 O50 1.345(8) .
Cl3 O50 1.345(8) 3_665
Cl3 O50 1.345(8) 2_655
Cl3 O51 1.384(11) .
Cl3 O51 1.384(11) 3_665
Cl3 O51 1.384(11) 2_655
