#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:19:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179407 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/04/4330488.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_4330488
loop_
_publ_author_name
'Emily V. Eames'
'Theodore A. Betley'
_publ_section_title
;
 Site-Isolated Redox Reactivity in a Trinuclear Iron Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10274
_journal_page_last               10278
_journal_paper_doi               10.1021/ic301241s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C103 H93 Cl2 Fe6 N12'
_chemical_formula_weight         1904.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.657(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5157(19)
_cell_length_b                   16.5388(15)
_cell_length_c                   26.062(2)
_cell_measurement_reflns_used    11816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.3435
_cell_volume                     8717.7(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61088
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.7427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       plate
_exptl_crystal_F_000             3940
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         9996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0367
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                7786
_reflns_number_total             9996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301241s_si_002_2.cif
_cod_data_source_block           Fe6L2Cl2
_cod_original_cell_volume        8717.7(14)
_cod_database_code               4330488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.031303(17) 0.536306(19) 0.315727(13) 0.01755(10) Uani 1 1 d . . .
Fe2 Fe 0.014212(16) 0.456194(18) 0.397776(13) 0.01573(10) Uani 1 1 d . . .
Fe3 Fe 0.121034(17) 0.50361(2) 0.394816(13) 0.01865(10) Uani 1 1 d . A .
Cl1 Cl 0.0000 0.64083(5) 0.2500 0.02415(19) Uani 1 2 d S . .
Cl2 Cl 0.0000 0.43920(4) 0.2500 0.01928(17) Uani 1 2 d S . .
N1 N 0.06735(11) 0.52209(12) 0.44947(8) 0.0203(4) Uani 1 1 d . A .
N2 N -0.03974(10) 0.54291(11) 0.36452(8) 0.0180(4) Uani 1 1 d . . .
N3 N 0.10559(10) 0.60507(12) 0.35940(8) 0.0218(4) Uani 1 1 d . A .
N4 N 0.09466(10) 0.38875(12) 0.41392(7) 0.0190(4) Uani 1 1 d . . .
N5 N -0.05498(9) 0.38910(11) 0.36937(7) 0.0168(4) Uani 1 1 d . . .
N6 N 0.20415(10) 0.50675(13) 0.37424(8) 0.0230(4) Uani 1 1 d . . .
C8 C 0.18893(15) 0.4534(2) 0.56458(11) 0.0379(7) Uani 1 1 d . . .
H8 H 0.2107 0.4710 0.5977 0.045 Uiso 1 1 calc R . .
C1 C 0.00736(15) 0.73987(15) 0.43955(12) 0.0333(6) Uani 1 1 d . . .
H1A H -0.0103 0.7764 0.4110 0.050 Uiso 1 1 calc R . .
H1B H 0.0477 0.7632 0.4595 0.050 Uiso 1 1 calc R . .
H1C H -0.0256 0.7325 0.4624 0.050 Uiso 1 1 calc R . .
C2 C 0.02349(13) 0.65714(14) 0.41711(10) 0.0240(5) Uani 1 1 d . . .
C3 C 0.05063(13) 0.60417(14) 0.46393(10) 0.0241(5) Uani 1 1 d . . .
H3A H 0.0907 0.6301 0.4836 0.029 Uiso 1 1 calc R . .
H3B H 0.0173 0.6010 0.4873 0.029 Uiso 1 1 calc R . .
C4 C -0.04195(13) 0.62527(14) 0.38628(10) 0.0221(5) Uani 1 1 d . . .
H4A H -0.0756 0.6260 0.4094 0.026 Uiso 1 1 calc R . .
H4B H -0.0569 0.6631 0.3573 0.026 Uiso 1 1 calc R . .
C5 C 0.07562(14) 0.67506(15) 0.38278(10) 0.0272(6) Uani 1 1 d . . .
H5A H 0.0551 0.7108 0.3541 0.033 Uiso 1 1 calc R . .
H5B H 0.1118 0.7060 0.4039 0.033 Uiso 1 1 calc R . .
C6 C 0.11059(12) 0.47658(15) 0.48674(10) 0.0211(5) Uani 1 1 d . . .
C7 C 0.14127(13) 0.50206(17) 0.53552(10) 0.0279(6) Uani 1 1 d . A .
H7 H 0.1298 0.5525 0.5490 0.034 Uiso 1 1 calc R . .
C9 C 0.20479(15) 0.3789(2) 0.54532(11) 0.0416(8) Uani 1 1 d . A .
H9 H 0.2370 0.3457 0.5656 0.050 Uiso 1 1 calc R . .
C10 C 0.17385(14) 0.35239(19) 0.49650(11) 0.0349(7) Uani 1 1 d . . .
H10 H 0.1851 0.3014 0.4836 0.042 Uiso 1 1 calc R A .
C11 C 0.12665(12) 0.40072(15) 0.46689(9) 0.0224(5) Uani 1 1 d . A .
C12 C 0.10690(12) 0.31444(15) 0.38922(10) 0.0221(5) Uani 1 1 d . . .
C13 C 0.10011(13) 0.23973(16) 0.41259(11) 0.0287(6) Uani 1 1 d . . .
H13 H 0.0862 0.2373 0.4456 0.034 Uiso 1 1 calc R . .
C14 C 0.11360(16) 0.16884(18) 0.38766(13) 0.0417(8) Uani 1 1 d . . .
H14 H 0.1097 0.1181 0.4040 0.050 Uiso 1 1 calc R . .
C15 C 0.13280(16) 0.17177(18) 0.33906(14) 0.0427(8) Uani 1 1 d . . .
H15 H 0.1431 0.1234 0.3225 0.051 Uiso 1 1 calc R . .
C16 C 0.13680(15) 0.24547(19) 0.31505(12) 0.0366(7) Uani 1 1 d . . .
H16 H 0.1485 0.2475 0.2813 0.044 Uiso 1 1 calc R . .
C17 C 0.12383(13) 0.31696(16) 0.33978(10) 0.0249(5) Uani 1 1 d . . .
H17 H 0.1265 0.3674 0.3229 0.030 Uiso 1 1 calc R . .
C18 C -0.10233(12) 0.51380(14) 0.33947(9) 0.0185(5) Uani 1 1 d . . .
C19 C -0.15456(13) 0.56103(16) 0.31529(10) 0.0251(5) Uani 1 1 d . . .
H19 H -0.1492 0.6178 0.3123 0.030 Uiso 1 1 calc R . .
C20 C -0.21457(14) 0.52498(17) 0.29548(11) 0.0293(6) Uani 1 1 d . . .
H20 H -0.2504 0.5572 0.2791 0.035 Uiso 1 1 calc R . .
C21 C -0.22247(13) 0.44203(18) 0.29943(10) 0.0291(6) Uani 1 1 d . . .
H21 H -0.2641 0.4182 0.2866 0.035 Uiso 1 1 calc R . .
C22 C -0.17005(12) 0.39316(16) 0.32205(10) 0.0240(5) Uani 1 1 d . . .
H22 H -0.1754 0.3362 0.3237 0.029 Uiso 1 1 calc R . .
C23 C -0.10951(11) 0.42897(14) 0.34218(9) 0.0183(5) Uani 1 1 d . . .
C24 C -0.05605(12) 0.30265(13) 0.36802(9) 0.0196(5) Uani 1 1 d . . .
C25 C -0.06711(14) 0.25930(15) 0.41127(11) 0.0290(6) Uani 1 1 d . . .
H25 H -0.0749 0.2872 0.4415 0.035 Uiso 1 1 calc R . .
C26 C -0.06678(16) 0.17511(16) 0.41060(12) 0.0368(7) Uani 1 1 d . . .
H26 H -0.0745 0.1456 0.4403 0.044 Uiso 1 1 calc R . .
C27 C -0.05518(15) 0.13463(15) 0.36682(12) 0.0355(7) Uani 1 1 d . . .
H27 H -0.0546 0.0772 0.3664 0.043 Uiso 1 1 calc R . .
C28 C -0.04432(14) 0.17736(16) 0.32339(11) 0.0294(6) Uani 1 1 d . . .
H28 H -0.0365 0.1493 0.2932 0.035 Uiso 1 1 calc R . .
C29 C -0.04492(12) 0.26145(15) 0.32395(10) 0.0242(5) Uani 1 1 d . . .
H29 H -0.0377 0.2907 0.2941 0.029 Uiso 1 1 calc R . .
C30 C 0.16142(12) 0.62865(15) 0.33651(9) 0.0220(5) Uani 1 1 d . . .
C31 C 0.16594(14) 0.70149(16) 0.30988(10) 0.0293(6) Uani 1 1 d . A .
H31 H 0.1298 0.7381 0.3042 0.035 Uiso 1 1 calc R . .
C32 C 0.22451(15) 0.71918(17) 0.29188(11) 0.0334(6) Uani 1 1 d . . .
H32 H 0.2279 0.7675 0.2728 0.040 Uiso 1 1 calc R A .
C33 C 0.27844(15) 0.66647(18) 0.30159(11) 0.0343(7) Uani 1 1 d . A .
H33 H 0.3187 0.6804 0.2904 0.041 Uiso 1 1 calc R . .
C34 C 0.27366(13) 0.59403(17) 0.32742(10) 0.0291(6) Uani 1 1 d . . .
H34 H 0.3103 0.5582 0.3335 0.035 Uiso 1 1 calc R A .
C35 C 0.21458(13) 0.57377(16) 0.34463(9) 0.0238(5) Uani 1 1 d . A .
C36A C 0.2527(5) 0.4359(5) 0.3801(4) 0.025(3) Uani 0.49(2) 1 d PG A 1
C37A C 0.2749(3) 0.4059(6) 0.4298(3) 0.0235(18) Uani 0.49(2) 1 d PG A 1
H37A H 0.2640 0.4331 0.4593 0.028 Uiso 0.49(2) 1 calc PR A 1
C38A C 0.3132(4) 0.3361(7) 0.4363(2) 0.027(2) Uani 0.49(2) 1 d PG A 1
H38A H 0.3284 0.3156 0.4703 0.032 Uiso 0.49(2) 1 calc PR A 1
C39A C 0.3292(4) 0.2963(6) 0.3931(3) 0.031(2) Uani 0.49(2) 1 d PG A 1
H39A H 0.3554 0.2486 0.3976 0.037 Uiso 0.49(2) 1 calc PR A 1
C40A C 0.3070(5) 0.3263(6) 0.3435(2) 0.034(2) Uani 0.49(2) 1 d PG A 1
H40A H 0.3180 0.2991 0.3139 0.041 Uiso 0.49(2) 1 calc PR A 1
C41A C 0.2688(6) 0.3961(6) 0.3370(2) 0.033(3) Uani 0.49(2) 1 d PG A 1
H41A H 0.2536 0.4166 0.3030 0.040 Uiso 0.49(2) 1 calc PR A 1
C36B C 0.2517(4) 0.4512(6) 0.3826(3) 0.0202(18) Uani 0.51(2) 1 d PG A 2
C37B C 0.2833(3) 0.4380(9) 0.4334(3) 0.032(2) Uani 0.51(2) 1 d PG A 2
H37B H 0.2736 0.4715 0.4608 0.038 Uiso 0.51(2) 1 calc PR A 2
C38B C 0.3291(4) 0.3758(10) 0.4442(3) 0.043(3) Uani 0.51(2) 1 d PG A 2
H38B H 0.3507 0.3668 0.4789 0.051 Uiso 0.51(2) 1 calc PR A 2
C39B C 0.3433(4) 0.3268(8) 0.4042(4) 0.045(3) Uani 0.51(2) 1 d PG A 2
H39B H 0.3747 0.2843 0.4115 0.054 Uiso 0.51(2) 1 calc PR A 2
C40B C 0.3118(5) 0.3400(6) 0.3534(4) 0.038(2) Uani 0.51(2) 1 d PG A 2
H40B H 0.3215 0.3066 0.3260 0.045 Uiso 0.51(2) 1 calc PR A 2
C41B C 0.2660(5) 0.4022(6) 0.3426(3) 0.029(3) Uani 0.51(2) 1 d PG A 2
H41B H 0.2444 0.4113 0.3079 0.034 Uiso 0.51(2) 1 calc PR A 2
C1S C -0.1390(3) 0.9274(5) 0.1100(2) 0.094(4) Uani 0.50 1 d PG B 1
H1S H -0.1768 0.9186 0.1259 0.112 Uiso 0.50 1 calc PR B 1
C2S C -0.1467(2) 0.9446(4) 0.0571(2) 0.067(2) Uani 0.50 1 d PG B 1
H2S H -0.1897 0.9474 0.0369 0.080 Uiso 0.50 1 calc PR B 1
C3S C -0.0914(3) 0.9575(3) 0.03382(17) 0.0546(19) Uani 0.50 1 d PG B 1
H3S H -0.0966 0.9692 -0.0023 0.065 Uiso 0.50 1 calc PR B 1
C4S C -0.0285(2) 0.9534(4) 0.0634(3) 0.061(3) Uani 0.50 1 d PG B 1
H4S H 0.0093 0.9622 0.0475 0.073 Uiso 0.50 1 calc PR B 1
C5S C -0.0208(3) 0.9363(4) 0.1163(2) 0.072(3) Uani 0.50 1 d PG B 1
H5S H 0.0222 0.9334 0.1365 0.087 Uiso 0.50 1 calc PR B 1
C6S C -0.0761(3) 0.9233(4) 0.13959(16) 0.076(3) Uani 0.50 1 d PG B 1
H6S H -0.0709 0.9116 0.1757 0.091 Uiso 0.50 1 calc PR B 1
C31S C -0.0391(4) -0.0440(4) 0.4618(3) 0.0480(18) Uani 0.50 1 d P . 2
H31S H -0.0659 -0.0747 0.4355 0.058 Uiso 0.50 1 calc PR . 2
C32S C 0.0293(5) -0.0335(5) 0.4601(4) 0.053(2) Uani 0.50 1 d P C 2
H32S H 0.0487 -0.0561 0.4327 0.063 Uiso 0.50 1 calc PR C 2
C33S C 0.0666(4) 0.0105(4) 0.4993(3) 0.0483(17) Uani 0.50 1 d P . 2
H33S H 0.1125 0.0175 0.4992 0.058 Uiso 0.50 1 calc PR . 2
C16S C 0.2515(3) 0.6680(3) 0.5442(2) 0.071(3) Uani 0.50 1 d PG D -1
H16S H 0.2439 0.6277 0.5685 0.085 Uiso 0.50 1 calc PR D -1
C17S C 0.2525(3) 0.7491(4) 0.55810(16) 0.0509(18) Uani 0.50 1 d PG D -1
H17S H 0.2457 0.7644 0.5919 0.061 Uiso 0.50 1 calc PR D -1
C18S C 0.2637(3) 0.8080(2) 0.5225(2) 0.059(2) Uani 0.50 1 d PG D -1
H18S H 0.2644 0.8635 0.5320 0.070 Uiso 0.50 1 calc PR D -1
C19S C 0.2737(3) 0.7857(3) 0.47300(18) 0.059(2) Uani 0.50 1 d PG D -1
H19S H 0.2813 0.8260 0.4487 0.071 Uiso 0.50 1 calc PR D -1
C20S C 0.2726(3) 0.7045(4) 0.4591(2) 0.057(2) Uani 0.50 1 d PG D -1
H20S H 0.2795 0.6893 0.4253 0.069 Uiso 0.50 1 calc PR D -1
C21S C 0.2615(3) 0.6456(2) 0.4947(3) 0.069(3) Uani 0.50 1 d PG D -1
H21S H 0.2608 0.5902 0.4852 0.083 Uiso 0.50 1 calc PR D -1
C41S C -0.0850(2) 0.9083(3) 0.2605(2) 0.058(2) Uani 0.50 1 d PG E -2
H41S H -0.1157 0.9037 0.2838 0.069 Uiso 0.50 1 calc PR E -2
C42S C -0.0397(3) 0.8468(2) 0.25738(19) 0.059(2) Uani 0.50 1 d PG E -2
H42S H -0.0395 0.8000 0.2786 0.071 Uiso 0.50 1 calc PR E -2
C43S C 0.0053(2) 0.8536(2) 0.2233(2) 0.059(2) Uani 0.50 1 d PG E -2
H43S H 0.0363 0.8115 0.2212 0.071 Uiso 0.50 1 calc PR E -2
C44S C 0.0051(3) 0.9219(3) 0.1922(2) 0.065(2) Uani 0.50 1 d PG E -2
H44S H 0.0358 0.9266 0.1689 0.078 Uiso 0.50 1 calc PR E -2
C45S C -0.0402(3) 0.9835(3) 0.1953(2) 0.082(3) Uani 0.50 1 d PG E -2
H45S H -0.0404 1.0302 0.1741 0.099 Uiso 0.50 1 calc PR E -2
C46S C -0.0852(2) 0.9767(3) 0.2294(2) 0.060(2) Uani 0.50 1 d PG E -2
H46S H -0.1162 1.0188 0.2315 0.072 Uiso 0.50 1 calc PR E -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
N3 Fe1 N2 99.21(8) .
N3 Fe1 Cl2 148.77(6) .
N2 Fe1 Cl2 110.16(6) .
N3 Fe1 Cl1 94.53(6) .
N2 Fe1 Cl1 105.15(5) .
Cl2 Fe1 Cl1 87.99(2) .
N3 Fe1 Fe3 47.05(6) .
N2 Fe1 Fe3 90.11(6) .
Cl2 Fe1 Fe3 120.573(19) .
Cl1 Fe1 Fe3 140.990(19) .
N3 Fe1 Fe2 90.93(6) .
N2 Fe1 Fe2 47.15(5) .
Cl2 Fe1 Fe2 101.151(19) .
Cl1 Fe1 Fe2 152.295(17) .
Fe3 Fe1 Fe2 53.859(13) .
N5 Fe2 N1 157.57(9) .
N5 Fe2 N2 85.54(8) .
N1 Fe2 N2 96.24(9) .
N5 Fe2 N4 107.64(8) .
N1 Fe2 N4 79.39(9) .
N2 Fe2 N4 155.70(8) .
N5 Fe2 Fe3 147.68(6) .
N1 Fe2 Fe3 53.81(6) .
N2 Fe2 Fe3 101.90(6) .
N4 Fe2 Fe3 56.19(6) .
N5 Fe2 Fe1 100.20(6) .
N1 Fe2 Fe1 98.58(6) .
N2 Fe2 Fe1 52.74(6) .
N4 Fe2 Fe1 103.91(6) .
Fe3 Fe2 Fe1 62.878(14) .
N6 Fe3 N3 85.56(9) .
N6 Fe3 N1 148.37(9) .
N3 Fe3 N1 98.37(9) .
N6 Fe3 N4 112.56(9) .
N3 Fe3 N4 153.60(9) .
N1 Fe3 N4 76.49(8) .
N6 Fe3 Fe2 157.14(7) .
N3 Fe3 Fe2 103.25(6) .
N1 Fe3 Fe2 52.17(6) .
N4 Fe3 Fe2 52.96(6) .
N6 Fe3 C6 120.78(9) .
N3 Fe3 C6 126.08(9) .
N1 Fe3 C6 34.77(8) .
N4 Fe3 C6 62.07(8) .
Fe2 Fe3 C6 71.03(6) .
N6 Fe3 Fe1 109.12(7) .
N3 Fe3 Fe1 52.65(6) .
N1 Fe3 Fe1 97.76(7) .
N4 Fe3 Fe1 101.85(6) .
Fe2 Fe3 Fe1 63.264(15) .
C6 Fe3 Fe1 130.05(6) .
Fe1 Cl1 Fe1 89.90(3) 2
Fe1 Cl2 Fe1 94.11(3) 2
C6 N1 C3 117.6(2) .
C6 N1 Fe2 113.28(16) .
C3 N1 Fe2 125.15(17) .
C6 N1 Fe3 92.96(14) .
C3 N1 Fe3 120.97(15) .
Fe2 N1 Fe3 74.02(7) .
C18 N2 C4 113.84(19) .
C18 N2 Fe2 111.13(14) .
C4 N2 Fe2 124.42(16) .
C18 N2 Fe1 111.75(15) .
C4 N2 Fe1 110.52(14) .
Fe2 N2 Fe1 80.11(7) .
C30 N3 C5 111.92(19) .
C30 N3 Fe3 111.11(16) .
C5 N3 Fe3 122.02(16) .
C30 N3 Fe1 119.00(15) .
C5 N3 Fe1 109.51(16) .
Fe3 N3 Fe1 80.30(7) .
C12 N4 C11 117.6(2) .
C12 N4 Fe2 126.34(16) .
C11 N4 Fe2 110.88(15) .
C12 N4 Fe3 127.70(15) .
C11 N4 Fe3 90.52(14) .
Fe2 N4 Fe3 70.86(7) .
C23 N5 C24 117.07(19) .
C23 N5 Fe2 114.66(15) .
C24 N5 Fe2 127.97(16) .
C36B N6 C35 117.7(4) .
C36B N6 C36A 7.0(7) .
C35 N6 C36A 120.6(4) .
C36B N6 Fe3 127.7(4) .
C35 N6 Fe3 114.48(17) .
C36A N6 Fe3 124.0(4) .
C7 C8 C9 120.2(3) .
C3 C2 C5 112.3(2) .
C3 C2 C4 112.9(2) .
C5 C2 C4 113.2(2) .
C3 C2 C1 106.1(2) .
C5 C2 C1 105.3(2) .
C4 C2 C1 106.1(2) .
N1 C3 C2 113.3(2) .
N2 C4 C2 115.8(2) .
N3 C5 C2 117.7(2) .
C7 C6 N1 127.1(2) .
C7 C6 C11 120.4(2) .
N1 C6 C11 112.2(2) .
C7 C6 Fe3 136.99(18) .
N1 C6 Fe3 52.27(11) .
C11 C6 Fe3 75.16(14) .
C6 C7 C8 119.6(3) .
C8 C9 C10 120.7(3) .
C11 C10 C9 119.7(3) .
C10 C11 C6 119.4(2) .
C10 C11 N4 128.2(2) .
C6 C11 N4 112.1(2) .
C17 C12 C13 119.4(2) .
C17 C12 N4 118.8(2) .
C13 C12 N4 121.8(2) .
C14 C13 C12 120.0(3) .
C15 C14 C13 120.4(3) .
C16 C15 C14 119.5(3) .
C15 C16 C17 120.6(3) .
C12 C17 C16 120.0(3) .
C19 C18 C23 120.1(2) .
C19 C18 N2 125.9(2) .
C23 C18 N2 114.0(2) .
C20 C19 C18 119.7(2) .
C21 C20 C19 120.3(2) .
C20 C21 C22 120.9(3) .
C21 C22 C23 119.2(2) .
N5 C23 C22 125.5(2) .
N5 C23 C18 114.6(2) .
C22 C23 C18 119.7(2) .
C25 C24 C29 119.4(2) .
C25 C24 N5 120.1(2) .
C29 C24 N5 120.5(2) .
C24 C25 C26 120.3(3) .
C27 C26 C25 119.9(3) .
C26 C27 C28 120.2(2) .
C27 C28 C29 120.0(2) .
C24 C29 C28 120.2(2) .
C31 C30 C35 121.0(2) .
C31 C30 N3 124.4(2) .
C35 C30 N3 114.6(2) .
C32 C31 C30 118.7(3) .
C31 C32 C33 120.6(3) .
C34 C33 C32 120.6(3) .
C33 C34 C35 119.8(3) .
N6 C35 C34 126.2(3) .
N6 C35 C30 114.3(2) .
C34 C35 C30 119.2(2) .
C37A C36A C41A 120.0 .
C37A C36A N6 118.3(6) .
C41A C36A N6 121.4(6) .
C36A C37A C38A 120.0 .
C39A C38A C37A 120.0 .
C38A C39A C40A 120.0 .
C39A C40A C41A 120.0 .
C40A C41A C36A 120.0 .
N6 C36B C37B 118.5(6) .
N6 C36B C41B 121.3(6) .
C37B C36B C41B 120.0 .
C38B C37B C36B 120.0 .
C37B C38B C39B 120.0 .
C40B C39B C38B 120.0 .
C39B C40B C41B 120.0 .
C40B C41B C36B 120.0 .
C2S C1S C6S 120.0 .
C3S C2S C1S 120.0 .
C2S C3S C4S 120.0 .
C5S C4S C3S 120.0 .
C6S C5S C4S 120.0 .
C5S C6S C1S 120.0 .
C33S C31S C32S 120.6(7) 5_556
C33S C32S C31S 117.9(9) .
C31S C33S C32S 121.5(8) 5_556
C17S C16S C21S 120.0 .
C16S C17S C18S 120.0 .
C19S C18S C17S 120.0 .
C20S C19S C18S 120.0 .
C19S C20S C21S 120.0 .
C20S C21S C16S 120.0 .
C42S C41S C46S 120.0 .
C41S C42S C43S 120.0 .
C42S C43S C44S 120.0 .
C45S C44S C43S 120.0 .
C44S C45S C46S 120.0 .
C45S C46S C41S 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 2.081(2) .
Fe1 N2 2.092(2) .
Fe1 Cl2 2.3573(6) .
Fe1 Cl1 2.4425(6) .
Fe1 Fe3 2.5801(5) .
Fe1 Fe2 2.5889(5) .
Fe2 N5 1.8552(19) .
Fe2 N1 1.923(2) .
Fe2 N2 1.9266(19) .
Fe2 N4 1.978(2) .
Fe2 Fe3 2.3410(5) .
Fe3 N6 1.872(2) .
Fe3 N3 1.916(2) .
Fe3 N1 1.965(2) .
Fe3 N4 2.059(2) .
Fe3 C6 2.481(2) .
Cl1 Fe1 2.4425(6) 2
Cl2 Fe1 2.3572(6) 2
N1 C6 1.417(3) .
N1 C3 1.465(3) .
N2 C18 1.423(3) .
N2 C4 1.479(3) .
N3 C30 1.431(3) .
N3 C5 1.488(3) .
N4 C12 1.429(3) .
N4 C11 1.439(3) .
N5 C23 1.387(3) .
N5 C24 1.430(3) .
N6 C36B 1.331(7) .
N6 C35 1.388(3) .
N6 C36A 1.529(8) .
C8 C7 1.389(4) .
C8 C9 1.389(5) .
C1 C2 1.546(3) .
C2 C3 1.529(4) .
C2 C5 1.534(3) .
C2 C4 1.537(4) .
C6 C7 1.386(4) .
C6 C11 1.417(3) .
C9 C10 1.394(4) .
C10 C11 1.386(4) .
C12 C17 1.390(3) .
C12 C13 1.395(4) .
C13 C14 1.391(4) .
C14 C15 1.389(5) .
C15 C16 1.379(5) .
C16 C17 1.393(4) .
C18 C19 1.389(3) .
C18 C23 1.414(3) .
C19 C20 1.387(4) .
C20 C21 1.387(4) .
C21 C22 1.395(4) .
C22 C23 1.396(3) .
C24 C25 1.386(3) .
C24 C29 1.387(3) .
C25 C26 1.392(4) .
C26 C27 1.378(4) .
C27 C28 1.384(4) .
C28 C29 1.391(3) .
C30 C31 1.401(3) .
C30 C35 1.407(4) .
C31 C32 1.392(4) .
C32 C33 1.398(4) .
C33 C34 1.386(4) .
C34 C35 1.402(4) .
C36A C37A 1.3900 .
C36A C41A 1.3900 .
C37A C38A 1.3900 .
C38A C39A 1.3900 .
C39A C40A 1.3900 .
C40A C41A 1.3900 .
C36B C37B 1.3900 .
C36B C41B 1.3900 .
C37B C38B 1.3900 .
C38B C39B 1.3900 .
C39B C40B 1.3900 .
C40B C41B 1.3900 .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S C3S 1.3900 .
C3S C4S 1.3900 .
C4S C5S 1.3900 .
C5S C6S 1.3900 .
C31S C33S 1.358(11) 5_556
C31S C32S 1.424(13) .
C32S C33S 1.378(11) .
C33S C31S 1.358(11) 5_556
C16S C17S 1.3900 .
C16S C21S 1.3900 .
C17S C18S 1.3900 .
C18S C19S 1.3900 .
C19S C20S 1.3900 .
C20S C21S 1.3900 .
C41S C42S 1.3900 .
C41S C46S 1.3900 .
C42S C43S 1.3900 .
C43S C44S 1.3900 .
C44S C45S 1.3900 .
C45S C46S 1.3900 .
