#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:34:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179067 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302937.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_4302937
loop_
_publ_author_name
'Yanyan Mulyana'
'Ayman Nafady'
'Arindam Mukherjee'
'Roland Bircher'
'Boujemaa Moubaraki'
'Keith S. Murray'
'Alan M. Bond'
'Brendan F. Abrahams'
'Colette Boskovic'
_publ_section_title
;
New Family of Ferric Spin Clusters Incorporating
Redox-Activeortho-Dioxolene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7765
_journal_page_last               7781
_journal_paper_doi               10.1021/ic900729d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C109 H155 Cl10 Fe4 N3 O14'
_chemical_formula_weight         2309.26
_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                109.829(2)
_cell_angle_beta                 102.394(2)
_cell_angle_gamma                90.314(2)
_cell_formula_units_Z            2
_cell_length_a                   17.728(2)
_cell_length_b                   17.743(2)
_cell_length_c                   19.890(2)
_cell_measurement_temperature    130(2)
_cell_volume                     5727.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29915
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_correction_T_min  0.7431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         19768
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0536
_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)+(0.0745P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                13932
_reflns_number_total             19768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900729d_si_001_4.cif
_cod_data_source_block           compound_5
_cod_database_code               4302937
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
C110 C 0.3537(9) 0.7636(7) 0.6905(7) 0.070(5) Uiso 0.54(3) 1 d PD A 1
H61A H 0.3583 0.7833 0.6505 0.084 Uiso 0.54(3) 1 calc PR A 1
H61B H 0.4064 0.7639 0.7200 0.084 Uiso 0.54(3) 1 calc PR A 1
C510 C 0.3177(14) 0.7785(6) 0.6744(9) 0.079(6) Uiso 0.46(3) 1 d PD A 2
H51A H 0.3720 0.7956 0.6776 0.095 Uiso 0.46(3) 1 calc PR A 2
H51B H 0.2844 0.7906 0.6332 0.095 Uiso 0.46(3) 1 calc PR A 2
C101 C 0.7173(3) 0.6244(3) 0.1101(2) 0.0464(11) Uani 1 1 d . . .
H10A H 0.7685 0.6167 0.0975 0.056 Uiso 1 1 calc R . .
H10B H 0.6816 0.6352 0.0694 0.056 Uiso 1 1 calc R . .
C102 C 0.7258(3) 0.6977(3) 0.1797(3) 0.0533(13) Uani 1 1 d . . .
H10C H 0.7456 0.7449 0.1717 0.080 Uiso 1 1 calc R . .
H10D H 0.7620 0.6883 0.2202 0.080 Uiso 1 1 calc R . .
H10E H 0.6751 0.7071 0.1919 0.080 Uiso 1 1 calc R . .
C103 C 0.6110(2) 0.9124(3) 0.2023(3) 0.0458(11) Uani 1 1 d . . .
H10F H 0.6541 0.9518 0.2109 0.069 Uiso 1 1 calc R . .
H10G H 0.6115 0.8657 0.1585 0.069 Uiso 1 1 calc R . .
H10H H 0.6164 0.8952 0.2449 0.069 Uiso 1 1 calc R . .
C100 C 1.0033(2) 0.4219(3) 0.2958(3) 0.0522(12) Uani 1 1 d . . .
H10I H 1.0356 0.4131 0.3387 0.078 Uiso 1 1 calc R . .
H10J H 1.0190 0.4747 0.2953 0.078 Uiso 1 1 calc R . .
H10K H 1.0099 0.3800 0.2509 0.078 Uiso 1 1 calc R . .
C108 C 0.2788(3) 1.0425(3) -0.0576(2) 0.0517(13) Uani 1 1 d . . .
H10L H 0.2707 1.0090 -0.1096 0.078 Uiso 1 1 calc R . .
H10M H 0.2786 1.0080 -0.0282 0.078 Uiso 1 1 calc R . .
H10N H 0.3288 1.0746 -0.0416 0.078 Uiso 1 1 calc R . .
C106 C 0.1726(3) 1.4089(2) 0.1780(3) 0.0504(12) Uani 1 1 d . . .
H10O H 0.1707 1.3905 0.2189 0.076 Uiso 1 1 calc R . .
H10P H 0.1258 1.3869 0.1388 0.076 Uiso 1 1 calc R . .
H10Q H 0.1755 1.4677 0.1952 0.076 Uiso 1 1 calc R . .
C109 C 0.1354(3) 1.0499(3) -0.0716(2) 0.0547(13) Uani 1 1 d . . .
H10R H 0.1268 1.0159 -0.1234 0.082 Uiso 1 1 calc R . .
H10S H 0.0943 1.0866 -0.0651 0.082 Uiso 1 1 calc R . .
H10T H 0.1347 1.0160 -0.0418 0.082 Uiso 1 1 calc R . .
C104 C 0.5284(2) 0.9797(3) 0.1257(2) 0.0446(11) Uani 1 1 d . . .
H10U H 0.5736 1.0171 0.1353 0.067 Uiso 1 1 calc R . .
H10V H 0.4810 1.0071 0.1193 0.067 Uiso 1 1 calc R . .
H10W H 0.5271 0.9334 0.0811 0.067 Uiso 1 1 calc R . .
C107 C 0.2453(3) 1.4071(2) 0.0834(2) 0.0557(14) Uani 1 1 d . . .
H1D H 0.2909 1.3884 0.0642 0.084 Uiso 1 1 calc R . .
H1E H 0.2478 1.4659 0.0997 0.084 Uiso 1 1 calc R . .
H10Y H 0.1983 1.3843 0.0448 0.084 Uiso 1 1 calc R . .
Cl2 Cl 0.14472(6) 0.35927(6) 0.63541(6) 0.0443(3) Uani 1 1 d . . .
Cl1 Cl 0.28812(7) 0.28292(7) 0.62982(7) 0.0566(3) Uani 1 1 d . . .
Cl3 Cl 0.06967(7) 0.32187(7) 0.90970(7) 0.0563(3) Uani 1 1 d . . .
Cl4 Cl 0.05407(7) 0.33606(8) 0.76643(8) 0.0653(4) Uani 1 1 d . . .
Cl6 Cl 0.30840(12) 0.66729(10) 0.65419(9) 0.0991(6) Uani 1 1 d D . .
Cl5 Cl 0.29363(11) 0.83013(11) 0.75010(10) 0.1008(6) Uani 1 1 d D . .
C111 C 0.1905(2) 0.2761(2) 0.5875(2) 0.0414(10) Uani 1 1 d . . .
H11A H 0.1646 0.2257 0.5858 0.050 Uiso 1 1 calc R . .
H11B H 0.1854 0.2741 0.5364 0.050 Uiso 1 1 calc R . .
C112 C 0.0063(2) 0.3161(3) 0.8285(3) 0.0495(12) Uani 1 1 d . . .
H11C H -0.0329 0.3552 0.8394 0.059 Uiso 1 1 calc R . .
H11D H -0.0211 0.2616 0.8052 0.059 Uiso 1 1 calc R . .
Fe1 Fe 0.30133(3) 1.17173(3) 0.32022(3) 0.01581(12) Uani 1 1 d . . .
Fe2 Fe 0.17445(3) 1.02326(3) 0.29912(3) 0.01623(12) Uani 1 1 d . . .
Fe3 Fe 0.26556(3) 1.01332(3) 0.16813(3) 0.01762(12) Uani 1 1 d . . .
Fe4 Fe 0.15228(3) 0.86458(3) 0.16681(3) 0.01740(12) Uani 1 1 d . . .
O9 O 0.26324(13) 1.13393(12) 0.21263(12) 0.0190(5) Uani 1 1 d . . .
O4 O 0.28458(12) 1.04082(12) 0.28363(12) 0.0170(5) Uani 1 1 d . . .
O5 O 0.25405(12) 0.89118(12) 0.14580(12) 0.0172(5) Uani 1 1 d . . .
O7 O 0.19545(12) 0.90349(12) 0.27277(12) 0.0173(5) Uani 1 1 d . . .
O11 O 0.18967(12) 1.13835(12) 0.33156(12) 0.0165(5) Uani 1 1 d . . .
O1 O 0.14735(13) 0.75183(13) 0.13584(12) 0.0216(5) Uani 1 1 d . . .
O2 O 0.15379(12) 0.98656(12) 0.18062(12) 0.0171(5) Uani 1 1 d . . .
O8 O 0.19100(13) 1.01544(12) 0.39387(12) 0.0189(5) Uani 1 1 d . . .
O10 O 0.23559(13) 1.03985(12) 0.07980(12) 0.0213(5) Uani 1 1 d . . .
O12 O 0.26901(12) 1.27271(12) 0.37384(12) 0.0191(5) Uani 1 1 d . . .
O14 O 0.05934(13) 0.99640(13) 0.28067(13) 0.0231(5) Uani 1 1 d . . .
N2 N 0.38050(15) 1.14501(15) 0.40188(15) 0.0182(6) Uani 1 1 d . . .
O3 O 0.39155(13) 1.22603(13) 0.31127(12) 0.0215(5) Uani 1 1 d . . .
O6 O 0.37101(13) 0.99059(13) 0.16817(13) 0.0223(5) Uani 1 1 d . . .
O13 O 0.04544(13) 0.87204(13) 0.19677(12) 0.0219(5) Uani 1 1 d . . .
N3 N 0.72379(17) 0.44322(17) 0.17957(16) 0.0273(7) Uani 1 1 d . . .
N1 N 0.09058(15) 0.85544(15) 0.06202(14) 0.0182(6) Uani 1 1 d . . .
C60 C 0.23703(19) 1.11919(19) 0.08907(18) 0.0190(7) Uani 1 1 d . . .
C45 C 0.15703(19) 1.20201(18) 0.37217(17) 0.0171(7) Uani 1 1 d . . .
C35 C 0.2144(2) 0.78141(19) 0.39039(19) 0.0223(8) Uani 1 1 d . . .
C8 C 0.0450(2) 0.79757(19) -0.07012(19) 0.0235(8) Uani 1 1 d . . .
C32 C 0.19746(18) 0.94081(18) 0.39779(18) 0.0174(7) Uani 1 1 d . . .
C31 C 0.19798(18) 0.87848(19) 0.33088(18) 0.0176(7) Uani 1 1 d . . .
C56 C 0.2972(2) 1.4244(2) 0.5113(2) 0.0316(9) Uani 1 1 d . . .
H56A H 0.2859 1.4133 0.5532 0.047 Uiso 1 1 calc R . .
H56B H 0.3281 1.4762 0.5287 0.047 Uiso 1 1 calc R . .
H56C H 0.3264 1.3817 0.4853 0.047 Uiso 1 1 calc R . .
C16 C 0.43868(19) 1.2781(2) 0.36898(19) 0.0223(8) Uani 1 1 d . . .
C64 C 0.25365(19) 1.25413(19) 0.18168(19) 0.0221(8) Uani 1 1 d . . .
H64 H 0.2624 1.2877 0.2318 0.027 Uiso 1 1 calc R . .
C1 C 0.12354(19) 0.69536(19) 0.07038(19) 0.0219(8) Uani 1 1 d . . .
C70 C 0.3885(2) 0.91581(19) 0.16664(18) 0.0206(7) Uani 1 1 d . . .
C69 C 0.32502(19) 0.86092(19) 0.15458(18) 0.0191(7) Uani 1 1 d . . .
C23 C 0.48142(19) 1.17522(18) 0.51195(18) 0.0199(7) Uani 1 1 d . . .
C7 C 0.07337(19) 0.79099(19) 0.00366(18) 0.0202(7) Uani 1 1 d . . .
C59 C 0.25186(18) 1.17163(19) 0.16296(18) 0.0176(7) Uani 1 1 d . . .
C46 C 0.20121(19) 1.27552(19) 0.39322(17) 0.0175(7) Uani 1 1 d . . .
C2 C 0.1361(2) 0.6157(2) 0.0664(2) 0.0299(9) Uani 1 1 d . . .
H2 H 0.1628 0.6057 0.1090 0.036 Uiso 1 1 calc R . .
C82 C 0.7222(2) 0.3733(2) 0.1083(2) 0.0320(9) Uani 1 1 d . . .
H82A H 0.6810 0.3802 0.0690 0.038 Uiso 1 1 calc R . .
H82B H 0.7722 0.3767 0.0946 0.038 Uiso 1 1 calc R . .
C74 C 0.3349(2) 0.78269(19) 0.14991(18) 0.0210(7) Uani 1 1 d . . .
H74 H 0.2912 0.7467 0.1415 0.025 Uiso 1 1 calc R . .
C6 C 0.08730(19) 0.71015(19) 0.00682(18) 0.0210(8) Uani 1 1 d . . .
C30 C 0.34516(18) 1.00929(19) 0.32389(18) 0.0185(7) Uani 1 1 d . . .
H30A H 0.3913 1.0051 0.3026 0.022 Uiso 1 1 calc R . .
H30B H 0.3277 0.9548 0.3207 0.022 Uiso 1 1 calc R . .
C48 C 0.10043(19) 1.33942(19) 0.44842(18) 0.0211(8) Uani 1 1 d . . .
H48 H 0.0796 1.3872 0.4738 0.025 Uiso 1 1 calc R . .
C36 C 0.20596(18) 0.80027(19) 0.32731(18) 0.0192(7) Uani 1 1 d . . .
H36 H 0.2057 0.7593 0.2817 0.023 Uiso 1 1 calc R . .
C24 C 0.55761(19) 1.15475(19) 0.5210(2) 0.0241(8) Uani 1 1 d . . .
H24 H 0.5851 1.1520 0.4843 0.029 Uiso 1 1 calc R . .
C33 C 0.20401(19) 0.92341(19) 0.46138(19) 0.0203(7) Uani 1 1 d . . .
C34 C 0.2135(2) 0.84386(19) 0.45640(19) 0.0229(8) Uani 1 1 d . . .
H34 H 0.2196 0.8312 0.4999 0.027 Uiso 1 1 calc R . .
C80 C 0.0241(2) 0.9274(2) 0.24694(19) 0.0248(8) Uani 1 1 d . . .
C47 C 0.17271(19) 1.34684(18) 0.43353(18) 0.0187(7) Uani 1 1 d . . .
C63 C 0.2426(2) 1.2883(2) 0.12686(19) 0.0235(8) Uani 1 1 d . . .
C14 C 0.0808(2) 0.93533(19) 0.05484(18) 0.0217(8) Uani 1 1 d . . .
H14A H 0.0295 0.9348 0.0229 0.026 Uiso 1 1 calc R . .
H14B H 0.1212 0.9483 0.0320 0.026 Uiso 1 1 calc R . .
C21 C 0.46285(18) 1.26686(19) 0.43671(18) 0.0190(7) Uani 1 1 d . . .
C55 C 0.2214(2) 1.42758(19) 0.45903(19) 0.0212(8) Uani 1 1 d . . .
C41 C 0.2013(2) 0.9895(2) 0.53490(19) 0.0264(8) Uani 1 1 d . . .
C50 C 0.08676(19) 1.19641(19) 0.39005(18) 0.0196(7) Uani 1 1 d . . .
H50 H 0.0590 1.1455 0.3763 0.024 Uiso 1 1 calc R . .
C29 C 0.3658(2) 1.06435(19) 0.40303(18) 0.0206(7) Uani 1 1 d . . .
H29A H 0.3225 1.0627 0.4269 0.025 Uiso 1 1 calc R . .
H29B H 0.4125 1.0481 0.4303 0.025 Uiso 1 1 calc R . .
C73 C 0.4090(2) 0.7562(2) 0.15753(19) 0.0250(8) Uani 1 1 d . . .
C22 C 0.43888(19) 1.19349(19) 0.44751(18) 0.0190(7) Uani 1 1 d . . .
C25 C 0.5554(2) 1.1441(2) 0.6375(2) 0.0296(9) Uani 1 1 d . . .
H25 H 0.5813 1.1348 0.6807 0.035 Uiso 1 1 calc R . .
C37 C 0.2247(2) 0.6945(2) 0.3883(2) 0.0267(8) Uani 1 1 d . . .
C49 C 0.05667(19) 1.26688(19) 0.42876(18) 0.0206(7) Uani 1 1 d . . .
C71 C 0.4634(2) 0.8916(2) 0.17571(19) 0.0234(8) Uani 1 1 d . . .
C62 C 0.2293(2) 1.2361(2) 0.05461(19) 0.0231(8) Uani 1 1 d . . .
H62 H 0.2216 1.2588 0.0170 0.028 Uiso 1 1 calc R . .
C65 C 0.2138(2) 1.0985(2) -0.04740(19) 0.0259(8) Uani 1 1 d . . .
C51 C -0.0232(2) 1.2607(2) 0.4459(2) 0.0241(8) Uani 1 1 d . . .
C28 C 0.4424(2) 1.1781(2) 0.56624(19) 0.0286(9) Uani 1 1 d . . .
H28 H 0.3899 1.1904 0.5603 0.034 Uiso 1 1 calc R . .
C19 C 0.5403(2) 1.3953(2) 0.4872(2) 0.0321(9) Uani 1 1 d . . .
H19 H 0.5740 1.4351 0.5274 0.039 Uiso 1 1 calc R . .
C61 C 0.22654(19) 1.1517(2) 0.03320(18) 0.0205(7) Uani 1 1 d . . .
C83 C 0.7085(2) 0.2905(2) 0.1104(2) 0.0355(10) Uani 1 1 d . . .
H83A H 0.6630 0.2882 0.1312 0.043 Uiso 1 1 calc R . .
H83B H 0.7542 0.2783 0.1423 0.043 Uiso 1 1 calc R . .
C57 C 0.2384(2) 1.4442(2) 0.3933(2) 0.0286(9) Uani 1 1 d . . .
H57A H 0.1895 1.4459 0.3599 0.043 Uiso 1 1 calc R . .
H57B H 0.2675 1.4015 0.3674 0.043 Uiso 1 1 calc R . .
H57C H 0.2691 1.4960 0.4102 0.043 Uiso 1 1 calc R . .
C90 C 0.7445(2) 0.5217(2) 0.1706(2) 0.0311(9) Uani 1 1 d . . .
H90A H 0.7519 0.5651 0.2191 0.037 Uiso 1 1 calc R . .
H90B H 0.7949 0.5181 0.1563 0.037 Uiso 1 1 calc R . .
C75 C 0.4193(2) 0.6682(2) 0.1512(2) 0.0318(9) Uani 1 1 d . . .
C87 C 0.6295(2) 0.5130(2) 0.2604(2) 0.0327(9) Uani 1 1 d . . .
H87A H 0.6690 0.5186 0.3056 0.039 Uiso 1 1 calc R . .
H87B H 0.6329 0.5633 0.2496 0.039 Uiso 1 1 calc R . .
C67 C 0.2147(2) 1.1471(2) -0.0977(2) 0.0343(9) Uani 1 1 d . . .
H67A H 0.2066 1.1104 -0.1486 0.051 Uiso 1 1 calc R . .
H67B H 0.2649 1.1785 -0.0833 0.051 Uiso 1 1 calc R . .
H67C H 0.1732 1.1835 -0.0934 0.051 Uiso 1 1 calc R . .
C40 C 0.2553(2) 0.6910(2) 0.4651(2) 0.0310(9) Uani 1 1 d . . .
H40A H 0.3057 0.7224 0.4873 0.047 Uiso 1 1 calc R . .
H40B H 0.2613 0.6349 0.4615 0.047 Uiso 1 1 calc R . .
H40C H 0.2186 0.7133 0.4957 0.047 Uiso 1 1 calc R . .
C13 C 0.0996(2) 0.8154(2) -0.1046(2) 0.0299(9) Uani 1 1 d . . .
H13 H 0.1529 0.8242 -0.0802 0.036 Uiso 1 1 calc R . .
C15 C 0.08729(19) 0.99886(19) 0.13044(18) 0.0200(7) Uani 1 1 d . . .
H15A H 0.0932 1.0532 0.1278 0.024 Uiso 1 1 calc R . .
H15B H 0.0397 0.9946 0.1479 0.024 Uiso 1 1 calc R . .
C91 C 0.6869(2) 0.5463(2) 0.1155(2) 0.0396(10) Uani 1 1 d . . .
H91A H 0.6370 0.5540 0.1305 0.047 Uiso 1 1 calc R . .
H91B H 0.6777 0.5031 0.0667 0.047 Uiso 1 1 calc R . .
C27 C 0.4789(2) 1.1633(2) 0.6290(2) 0.0319(9) Uani 1 1 d . . .
H27 H 0.4517 1.1663 0.6660 0.038 Uiso 1 1 calc R . .
C86 C 0.6439(2) 0.4417(2) 0.1962(2) 0.0297(9) Uani 1 1 d . . .
H86A H 0.6354 0.3919 0.2064 0.036 Uiso 1 1 calc R . .
H86B H 0.6046 0.4386 0.1515 0.036 Uiso 1 1 calc R . .
C20 C 0.5144(2) 1.3260(2) 0.4947(2) 0.0259(8) Uani 1 1 d . . .
H20 H 0.5317 1.3179 0.5401 0.031 Uiso 1 1 calc R . .
C58 C 0.1788(2) 1.4972(2) 0.5001(2) 0.0333(9) Uani 1 1 d . . .
H58A H 0.1666 1.4872 0.5422 0.050 Uiso 1 1 calc R . .
H58B H 0.1307 1.5013 0.4669 0.050 Uiso 1 1 calc R . .
H58C H 0.2119 1.5476 0.5173 0.050 Uiso 1 1 calc R . .
C9 C -0.0329(2) 0.7857(2) -0.10616(19) 0.0252(8) Uani 1 1 d . . .
H9 H -0.0712 0.7748 -0.0830 0.030 Uiso 1 1 calc R . .
C78 C 0.5339(2) 0.9508(2) 0.1907(2) 0.0326(9) Uani 1 1 d . . .
C10 C -0.0544(2) 0.7899(2) -0.1755(2) 0.0308(9) Uani 1 1 d . . .
H10$ H -0.1075 0.7808 -0.2004 0.037 Uiso 1 1 calc R . .
C12 C 0.0777(2) 0.8205(2) -0.1736(2) 0.0356(9) Uani 1 1 d . . .
H12 H 0.1155 0.8331 -0.1964 0.043 Uiso 1 1 calc R . .
C53 C -0.0203(2) 1.2112(2) 0.4966(2) 0.0300(9) Uani 1 1 d . . .
H53A H -0.0712 1.2080 0.5078 0.045 Uiso 1 1 calc R . .
H53B H 0.0188 1.2372 0.5423 0.045 Uiso 1 1 calc R . .
H53C H -0.0067 1.1569 0.4719 0.045 Uiso 1 1 calc R . .
C66 C 0.2437(2) 1.3800(2) 0.1486(2) 0.0298(9) Uani 1 1 d . . .
C43 C 0.1227(2) 1.0252(2) 0.5265(2) 0.0380(10) Uani 1 1 d . . .
H43A H 0.1206 1.0678 0.5727 0.057 Uiso 1 1 calc R . .
H43B H 0.0811 0.9829 0.5142 0.057 Uiso 1 1 calc R . .
H43C H 0.1162 1.0477 0.4871 0.057 Uiso 1 1 calc R . .
C38 C 0.2827(3) 0.6569(2) 0.3417(2) 0.0420(11) Uani 1 1 d . . .
H38A H 0.3331 0.6881 0.3635 0.063 Uiso 1 1 calc R . .
H38B H 0.2638 0.6570 0.2917 0.063 Uiso 1 1 calc R . .
H38C H 0.2882 0.6014 0.3401 0.063 Uiso 1 1 calc R . .
C52 C -0.0841(2) 1.2188(2) 0.3745(2) 0.0324(9) Uani 1 1 d . . .
H52A H -0.1350 1.2156 0.3857 0.049 Uiso 1 1 calc R . .
H52B H -0.0701 1.1645 0.3505 0.049 Uiso 1 1 calc R . .
H52C H -0.0862 1.2496 0.3416 0.049 Uiso 1 1 calc R . .
C92 C 0.7832(2) 0.4337(2) 0.2430(2) 0.0290(9) Uani 1 1 d . . .
H92A H 0.7812 0.4787 0.2884 0.035 Uiso 1 1 calc R . .
H92B H 0.7683 0.3832 0.2496 0.035 Uiso 1 1 calc R . .
C5 C 0.0615(2) 0.6434(2) -0.0586(2) 0.0286(9) Uani 1 1 d . . .
H5 H 0.0355 0.6522 -0.1020 0.034 Uiso 1 1 calc R . .
C26 C 0.5937(2) 1.1384(2) 0.5821(2) 0.0300(9) Uani 1 1 d . . .
H26 H 0.6453 1.1232 0.5866 0.036 Uiso 1 1 calc R . .
C72 C 0.4717(2) 0.8119(2) 0.17091(19) 0.0273(8) Uani 1 1 d . . .
H72 H 0.5225 0.7945 0.1770 0.033 Uiso 1 1 calc R . .
C85 C 0.6742(3) 0.1449(2) 0.0325(2) 0.0487(12) Uani 1 1 d . . .
H85A H 0.6655 0.1062 -0.0177 0.073 Uiso 1 1 calc R . .
H85B H 0.6270 0.1451 0.0507 0.073 Uiso 1 1 calc R . .
H85C H 0.7170 0.1295 0.0642 0.073 Uiso 1 1 calc R . .
C17 C 0.4675(2) 1.3495(2) 0.3624(2) 0.0300(9) Uani 1 1 d . . .
H17 H 0.4524 1.3580 0.3169 0.036 Uiso 1 1 calc R . .
C44 C 0.2675(2) 1.0557(2) 0.5556(2) 0.0374(10) Uani 1 1 d . . .
H44A H 0.2656 1.0974 0.6023 0.056 Uiso 1 1 calc R . .
H44B H 0.2616 1.0794 0.5171 0.056 Uiso 1 1 calc R . .
H44C H 0.3174 1.0322 0.5605 0.056 Uiso 1 1 calc R . .
C93 C 0.8662(2) 0.4317(2) 0.2341(2) 0.0315(9) Uani 1 1 d . . .
H93A H 0.8831 0.4830 0.2302 0.038 Uiso 1 1 calc R . .
H93B H 0.8693 0.3875 0.1884 0.038 Uiso 1 1 calc R . .
C3 C 0.1101(2) 0.5518(2) 0.0013(2) 0.0367(10) Uani 1 1 d . . .
H3 H 0.1178 0.4984 -0.0002 0.044 Uiso 1 1 calc R . .
C81 C -0.0482(2) 0.9104(2) 0.2691(2) 0.0389(10) Uani 1 1 d . . .
H81A H -0.0698 0.8550 0.2402 0.058 Uiso 1 1 calc R . .
H81B H -0.0864 0.9477 0.2603 0.058 Uiso 1 1 calc R . .
H81C H -0.0356 0.9173 0.3214 0.058 Uiso 1 1 calc R . .
C84 C 0.6945(2) 0.2280(2) 0.0329(2) 0.0371(10) Uani 1 1 d . . .
H84A H 0.6517 0.2430 0.0001 0.045 Uiso 1 1 calc R . .
H84B H 0.7418 0.2275 0.0138 0.045 Uiso 1 1 calc R . .
C89 C 0.5275(2) 0.5672(2) 0.3316(2) 0.0398(10) Uani 1 1 d . . .
H89A H 0.4756 0.5546 0.3367 0.060 Uiso 1 1 calc R . .
H89B H 0.5281 0.6161 0.3192 0.060 Uiso 1 1 calc R . .
H89C H 0.5651 0.5756 0.3780 0.060 Uiso 1 1 calc R . .
C11 C 0.0002(2) 0.8071(2) -0.2093(2) 0.0371(10) Uani 1 1 d . . .
H11 H -0.0154 0.8098 -0.2572 0.045 Uiso 1 1 calc R . .
C18 C 0.5169(2) 1.4065(2) 0.4205(2) 0.0352(10) Uani 1 1 d . . .
H18 H 0.5351 1.4540 0.4149 0.042 Uiso 1 1 calc R . .
C4 C 0.0732(2) 0.5654(2) -0.0611(2) 0.0358(10) Uani 1 1 d . . .
H4 H 0.0558 0.5216 -0.1058 0.043 Uiso 1 1 calc R . .
C42 C 0.2111(3) 0.9576(2) 0.5984(2) 0.0363(10) Uani 1 1 d . . .
H42A H 0.2098 1.0018 0.6438 0.054 Uiso 1 1 calc R . .
H42B H 0.2608 0.9339 0.6043 0.054 Uiso 1 1 calc R . .
H42C H 0.1688 0.9164 0.5878 0.054 Uiso 1 1 calc R . .
C94 C 0.9196(2) 0.4188(3) 0.2998(2) 0.0429(11) Uani 1 1 d . . .
H94A H 0.9134 0.4608 0.3456 0.052 Uiso 1 1 calc R . .
H94B H 0.9044 0.3659 0.3017 0.052 Uiso 1 1 calc R . .
C54 C -0.0493(2) 1.3440(2) 0.4832(2) 0.0343(9) Uani 1 1 d . . .
H54A H -0.1002 1.3378 0.4933 0.052 Uiso 1 1 calc R . .
H54B H -0.0526 1.3754 0.4507 0.052 Uiso 1 1 calc R . .
H54C H -0.0116 1.3720 0.5294 0.052 Uiso 1 1 calc R . .
C68 C 0.3157(2) 1.4210(2) 0.2087(2) 0.0392(10) Uani 1 1 d . . .
H68A H 0.3622 1.4034 0.1907 0.059 Uiso 1 1 calc R . .
H68B H 0.3156 1.4066 0.2520 0.059 Uiso 1 1 calc R . .
H68C H 0.3154 1.4795 0.2218 0.059 Uiso 1 1 calc R . .
C39 C 0.1456(2) 0.6451(2) 0.3533(2) 0.0384(10) Uani 1 1 d . . .
H39A H 0.1512 0.5897 0.3518 0.058 Uiso 1 1 calc R . .
H39B H 0.1272 0.6453 0.3033 0.058 Uiso 1 1 calc R . .
H39C H 0.1082 0.6689 0.3826 0.058 Uiso 1 1 calc R . .
C88 C 0.5487(2) 0.4979(2) 0.2711(2) 0.0369(10) Uani 1 1 d . . .
H88A H 0.5101 0.4891 0.2245 0.044 Uiso 1 1 calc R . .
H88B H 0.5466 0.4483 0.2832 0.044 Uiso 1 1 calc R . .
C79 C 0.5365(2) 1.0229(2) 0.2616(2) 0.0414(11) Uani 1 1 d . . .
H79A H 0.5813 1.0606 0.2708 0.062 Uiso 1 1 calc R . .
H79B H 0.5412 1.0038 0.3031 0.062 Uiso 1 1 calc R . .
H79C H 0.4888 1.0501 0.2562 0.062 Uiso 1 1 calc R . .
C76 C 0.5030(3) 0.6513(3) 0.1690(3) 0.0514(12) Uani 1 1 d . . .
H76A H 0.5285 0.6881 0.2181 0.077 Uiso 1 1 calc R . .
H76B H 0.5290 0.6591 0.1328 0.077 Uiso 1 1 calc R . .
H76C H 0.5059 0.5957 0.1676 0.077 Uiso 1 1 calc R . .
C77 C 0.3817(3) 0.6501(3) 0.2084(3) 0.0496(12) Uani 1 1 d . . .
H77A H 0.4075 0.6858 0.2580 0.074 Uiso 1 1 calc R . .
H77B H 0.3874 0.5940 0.2048 0.074 Uiso 1 1 calc R . .
H77C H 0.3265 0.6590 0.1987 0.074 Uiso 1 1 calc R . .
C105 C 0.3786(3) 0.6133(3) 0.0770(3) 0.0645(16) Uani 1 1 d . . .
H1A H 0.3242 0.6248 0.0670 0.097 Uiso 1 1 calc R . .
H1B H 0.3815 0.5575 0.0750 0.097 Uiso 1 1 calc R . .
H1C H 0.4033 0.6214 0.0401 0.097 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'
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl6 C110 Cl5 108.1(6) . . ?
Cl5 C510 Cl6 113.2(7) . . ?
C102 C101 C91 114.6(4) . . ?
Cl1 C111 Cl2 111.0(2) . . ?
Cl3 C112 Cl4 112.3(2) . . ?
O12 Fe1 O3 90.32(9) . . ?
O12 Fe1 O9 116.10(9) . . ?
O3 Fe1 O9 89.52(9) . . ?
O12 Fe1 N2 102.61(10) . . ?
O3 Fe1 N2 83.87(10) . . ?
O9 Fe1 N2 140.76(10) . . ?
O12 Fe1 O11 77.46(8) . . ?
O3 Fe1 O11 166.22(9) . . ?
O9 Fe1 O11 90.18(9) . . ?
N2 Fe1 O11 104.82(10) . . ?
O12 Fe1 O4 147.30(9) . . ?
O3 Fe1 O4 121.81(9) . . ?
O9 Fe1 O4 73.64(8) . . ?
N2 Fe1 O4 77.30(9) . . ?
O11 Fe1 O4 71.17(8) . . ?
O8 Fe2 O11 96.56(9) . . ?
O8 Fe2 O14 91.34(10) . . ?
O11 Fe2 O14 106.10(9) . . ?
O8 Fe2 O7 80.66(9) . . ?
O11 Fe2 O7 162.04(9) . . ?
O14 Fe2 O7 91.75(9) . . ?
O8 Fe2 O4 105.20(9) . . ?
O11 Fe2 O4 77.93(8) . . ?
O14 Fe2 O4 162.55(9) . . ?
O7 Fe2 O4 85.65(8) . . ?
O8 Fe2 O2 159.71(8) . . ?
O11 Fe2 O2 103.64(8) . . ?
O14 Fe2 O2 84.87(9) . . ?
O7 Fe2 O2 79.55(8) . . ?
O4 Fe2 O2 77.69(8) . . ?
O6 Fe3 O10 101.29(10) . . ?
O6 Fe3 O9 107.97(9) . . ?
O10 Fe3 O9 79.72(9) . . ?
O6 Fe3 O5 80.77(9) . . ?
O10 Fe3 O5 111.87(9) . . ?
O9 Fe3 O5 164.36(9) . . ?
O6 Fe3 O2 151.81(9) . . ?
O10 Fe3 O2 99.04(9) . . ?
O9 Fe3 O2 94.69(8) . . ?
O5 Fe3 O2 73.61(8) . . ?
O6 Fe3 O4 92.48(9) . . ?
O10 Fe3 O4 152.88(8) . . ?
O9 Fe3 O4 73.81(8) . . ?
O5 Fe3 O4 93.22(8) . . ?
O2 Fe3 O4 77.66(8) . . ?
O1 Fe4 O7 106.16(9) . . ?
O1 Fe4 O5 101.81(9) . . ?
O7 Fe4 O5 92.46(9) . . ?
O1 Fe4 O2 169.44(9) . . ?
O7 Fe4 O2 84.15(8) . . ?
O5 Fe4 O2 75.02(8) . . ?
O1 Fe4 N1 89.13(10) . . ?
O7 Fe4 N1 162.77(9) . . ?
O5 Fe4 N1 92.10(10) . . ?
O2 Fe4 N1 81.00(9) . . ?
O1 Fe4 O13 94.28(9) . . ?
O7 Fe4 O13 83.99(9) . . ?
O5 Fe4 O13 163.87(8) . . ?
O2 Fe4 O13 88.95(8) . . ?
N1 Fe4 O13 87.04(10) . . ?
C59 O9 Fe1 133.3(2) . . ?
C59 O9 Fe3 114.01(19) . . ?
Fe1 O9 Fe3 111.00(10) . . ?
C30 O4 Fe2 115.32(18) . . ?
C30 O4 Fe3 122.62(18) . . ?
Fe2 O4 Fe3 103.53(9) . . ?
C30 O4 Fe1 111.05(17) . . ?
Fe2 O4 Fe1 101.88(8) . . ?
Fe3 O4 Fe1 99.54(8) . . ?
C69 O5 Fe4 132.8(2) . . ?
C69 O5 Fe3 111.17(18) . . ?
Fe4 O5 Fe3 107.67(9) . . ?
C31 O7 Fe4 138.69(19) . . ?
C31 O7 Fe2 111.27(18) . . ?
Fe4 O7 Fe2 100.27(9) . . ?
C45 O11 Fe2 136.8(2) . . ?
C45 O11 Fe1 112.51(19) . . ?
Fe2 O11 Fe1 109.02(9) . . ?
C1 O1 Fe4 132.0(2) . . ?
C15 O2 Fe4 108.77(17) . . ?
C15 O2 Fe3 118.16(19) . . ?
Fe4 O2 Fe3 103.22(9) . . ?
C15 O2 Fe2 127.84(18) . . ?
Fe4 O2 Fe2 92.99(8) . . ?
Fe3 O2 Fe2 100.87(9) . . ?
C32 O8 Fe2 116.93(19) . . ?
C60 O10 Fe3 116.44(19) . . ?
C46 O12 Fe1 119.88(19) . . ?
C80 O14 Fe2 125.7(2) . . ?
C22 N2 C29 121.4(3) . . ?
C22 N2 Fe1 124.8(2) . . ?
C29 N2 Fe1 113.8(2) . . ?
C16 O3 Fe1 121.5(2) . . ?
C70 O6 Fe3 116.0(2) . . ?
C80 O13 Fe4 128.8(2) . . ?
C90 N3 C92 109.0(3) . . ?
C90 N3 C86 111.4(3) . . ?
C92 N3 C86 108.4(3) . . ?
C90 N3 C82 109.6(3) . . ?
C92 N3 C82 110.8(3) . . ?
C86 N3 C82 107.7(3) . . ?
C7 N1 C14 119.6(3) . . ?
C7 N1 Fe4 127.4(2) . . ?
C14 N1 Fe4 111.84(19) . . ?
O10 C60 C61 126.0(3) . . ?
O10 C60 C59 114.9(3) . . ?
C61 C60 C59 119.1(3) . . ?
O11 C45 C50 124.2(3) . . ?
O11 C45 C46 113.3(3) . . ?
C50 C45 C46 122.5(3) . . ?
C36 C35 C34 118.0(3) . . ?
C36 C35 C37 120.9(3) . . ?
C34 C35 C37 121.1(3) . . ?
C9 C8 C13 118.9(3) . . ?
C9 C8 C7 123.1(3) . . ?
C13 C8 C7 118.0(3) . . ?
O8 C32 C33 124.6(3) . . ?
O8 C32 C31 115.5(3) . . ?
C33 C32 C31 119.9(3) . . ?
O7 C31 C36 123.7(3) . . ?
O7 C31 C32 114.6(3) . . ?
C36 C31 C32 121.6(3) . . ?
O3 C16 C21 123.7(3) . . ?
O3 C16 C17 118.3(3) . . ?
C21 C16 C17 118.0(3) . . ?
C59 C64 C63 120.0(3) . . ?
O1 C1 C6 124.3(3) . . ?
O1 C1 C2 116.3(3) . . ?
C6 C1 C2 119.4(3) . . ?
O6 C70 C71 124.1(3) . . ?
O6 C70 C69 115.9(3) . . ?
C71 C70 C69 119.9(3) . . ?
O5 C69 C74 123.7(3) . . ?
O5 C69 C70 114.8(3) . . ?
C74 C69 C70 121.5(3) . . ?
C28 C23 C24 118.3(3) . . ?
C28 C23 C22 117.8(3) . . ?
C24 C23 C22 123.9(3) . . ?
N1 C7 C6 121.9(3) . . ?
N1 C7 C8 120.2(3) . . ?
C6 C7 C8 117.6(3) . . ?
O9 C59 C64 123.7(3) . . ?
O9 C59 C60 114.2(3) . . ?
C64 C59 C60 122.1(3) . . ?
O12 C46 C45 116.7(3) . . ?
O12 C46 C47 124.1(3) . . ?
C45 C46 C47 119.2(3) . . ?
C3 C2 C1 120.9(4) . . ?
C83 C82 N3 116.0(3) . . ?
C69 C74 C73 120.0(3) . . ?
C1 C6 C5 118.0(3) . . ?
C1 C6 C7 124.3(3) . . ?
C5 C6 C7 117.7(3) . . ?
O4 C30 C29 109.2(2) . . ?
C49 C48 C47 124.4(3) . . ?
C31 C36 C35 119.8(3) . . ?
C26 C24 C23 121.0(3) . . ?
C32 C33 C34 117.3(3) . . ?
C32 C33 C41 121.3(3) . . ?
C34 C33 C41 121.5(3) . . ?
C33 C34 C35 123.4(3) . . ?
O14 C80 O13 125.0(3) . . ?
O14 C80 C81 116.8(3) . . ?
O13 C80 C81 118.2(3) . . ?
C48 C47 C46 116.9(3) . . ?
C48 C47 C55 123.2(3) . . ?
C46 C47 C55 119.9(3) . . ?
C62 C63 C64 117.2(3) . . ?
C62 C63 C66 123.5(3) . . ?
C64 C63 C66 119.3(3) . . ?
N1 C14 C15 109.6(3) . . ?
C16 C21 C20 119.1(3) . . ?
C16 C21 C22 121.8(3) . . ?
C20 C21 C22 119.1(3) . . ?
C57 C55 C56 109.9(3) . . ?
C57 C55 C58 108.2(3) . . ?
C56 C55 C58 108.2(3) . . ?
C57 C55 C47 110.3(3) . . ?
C56 C55 C47 109.0(3) . . ?
C58 C55 C47 111.2(3) . . ?
C42 C41 C43 108.3(3) . . ?
C42 C41 C44 107.2(3) . . ?
C43 C41 C44 110.1(3) . . ?
C42 C41 C33 112.6(3) . . ?
C43 C41 C33 108.7(3) . . ?
C44 C41 C33 109.8(3) . . ?
C45 C50 C49 119.2(3) . . ?
N2 C29 C30 106.1(3) . . ?
C74 C73 C72 117.8(3) . . ?
C74 C73 C75 119.5(3) . . ?
C72 C73 C75 122.7(3) . . ?
N2 C22 C21 121.0(3) . . ?
N2 C22 C23 119.9(3) . . ?
C21 C22 C23 119.1(3) . . ?
C27 C25 C26 119.2(4) . . ?
C40 C37 C38 107.8(3) . . ?
C40 C37 C39 109.5(3) . . ?
C38 C37 C39 109.0(3) . . ?
C40 C37 C35 111.9(3) . . ?
C38 C37 C35 110.2(3) . . ?
C39 C37 C35 108.5(3) . . ?
C48 C49 C50 117.8(3) . . ?
C48 C49 C51 123.2(3) . . ?
C50 C49 C51 119.0(3) . . ?
C70 C71 C72 117.3(3) . . ?
C70 C71 C78 121.1(3) . . ?
C72 C71 C78 121.7(3) . . ?
C63 C62 C61 124.5(3) . . ?
C109 C65 C61 109.2(3) . . ?
C109 C65 C108 110.4(4) . . ?
C61 C65 C108 109.8(3) . . ?
C109 C65 C67 108.2(3) . . ?
C61 C65 C67 112.5(3) . . ?
C108 C65 C67 106.7(3) . . ?
C52 C51 C54 107.7(3) . . ?
C52 C51 C49 109.8(3) . . ?
C54 C51 C49 111.7(3) . . ?
C52 C51 C53 108.7(3) . . ?
C54 C51 C53 109.0(3) . . ?
C49 C51 C53 109.8(3) . . ?
C27 C28 C23 121.1(3) . . ?
C20 C19 C18 119.4(3) . . ?
C60 C61 C62 117.0(3) . . ?
C60 C61 C65 121.6(3) . . ?
C62 C61 C65 121.4(3) . . ?
C82 C83 C84 110.1(3) . . ?
C91 C90 N3 116.7(3) . . ?
C105 C75 C76 111.0(3) . . ?
C105 C75 C73 110.2(3) . . ?
C76 C75 C73 113.1(3) . . ?
C105 C75 C77 107.9(4) . . ?
C76 C75 C77 106.0(4) . . ?
C73 C75 C77 108.5(3) . . ?
C88 C87 C86 108.4(3) . . ?
C12 C13 C8 121.1(4) . . ?
O2 C15 C14 108.8(2) . . ?
C90 C91 C101 110.6(3) . . ?
C28 C27 C25 119.7(4) . . ?
N3 C86 C87 116.4(3) . . ?
C19 C20 C21 121.7(4) . . ?
C10 C9 C8 119.7(3) . . ?
C104 C78 C71 109.6(3) . . ?
C104 C78 C103 108.3(3) . . ?
C71 C78 C103 112.3(3) . . ?
C104 C78 C79 110.1(3) . . ?
C71 C78 C79 109.8(3) . . ?
C103 C78 C79 106.7(3) . . ?
C11 C10 C9 120.9(4) . . ?
C13 C12 C11 119.4(4) . . ?
C106 C66 C68 108.2(3) . . ?
C106 C66 C63 109.8(3) . . ?
C68 C66 C63 110.6(3) . . ?
C106 C66 C107 109.2(3) . . ?
C68 C66 C107 107.2(3) . . ?
C63 C66 C107 111.7(3) . . ?
C93 C92 N3 115.2(3) . . ?
C4 C5 C6 121.6(4) . . ?
C24 C26 C25 120.6(3) . . ?
C71 C72 C73 123.5(3) . . ?
C18 C17 C16 121.3(4) . . ?
C92 C93 C94 110.1(3) . . ?
C4 C3 C2 120.2(3) . . ?
C85 C84 C83 111.3(3) . . ?
C10 C11 C12 120.0(4) . . ?
C17 C18 C19 120.5(3) . . ?
C3 C4 C5 119.8(3) . . ?
C100 C94 C93 112.0(3) . . ?
C89 C88 C87 112.4(3) . . ?
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
C110 Cl6 1.727(10) . ?
C110 Cl5 1.882(12) . ?
C510 Cl5 1.623(13) . ?
C510 Cl6 1.874(11) . ?
C101 C102 1.522(6) . ?
C101 C91 1.528(6) . ?
C103 C78 1.538(5) . ?
C100 C94 1.504(6) . ?
C108 C65 1.527(5) . ?
C106 C66 1.521(5) . ?
C109 C65 1.525(5) . ?
C104 C78 1.530(6) . ?
C107 C66 1.533(5) . ?
Cl2 C111 1.772(4) . ?
Cl1 C111 1.737(4) . ?
Cl3 C112 1.729(5) . ?
Cl4 C112 1.763(4) . ?
Fe1 O12 1.911(2) . ?
Fe1 O3 1.934(2) . ?
Fe1 O9 1.971(2) . ?
Fe1 N2 2.094(3) . ?
Fe1 O11 2.142(2) . ?
Fe1 O4 2.183(2) . ?
Fe2 O8 1.897(2) . ?
Fe2 O11 1.920(2) . ?
Fe2 O14 2.019(2) . ?
Fe2 O7 2.065(2) . ?
Fe2 O4 2.079(2) . ?
Fe2 O2 2.168(2) . ?
Fe3 O6 1.914(2) . ?
Fe3 O10 1.937(2) . ?
Fe3 O9 2.024(2) . ?
Fe3 O5 2.059(2) . ?
Fe3 O2 2.120(2) . ?
Fe3 O4 2.130(2) . ?
Fe4 O1 1.878(2) . ?
Fe4 O7 1.954(2) . ?
Fe4 O5 2.025(2) . ?
Fe4 O2 2.086(2) . ?
Fe4 N1 2.087(3) . ?
Fe4 O13 2.096(2) . ?
O9 C59 1.352(4) . ?
O4 C30 1.431(4) . ?
O5 C69 1.370(4) . ?
O7 C31 1.364(4) . ?
O11 C45 1.361(4) . ?
O1 C1 1.324(4) . ?
O2 C15 1.442(4) . ?
O8 C32 1.357(4) . ?
O10 C60 1.356(4) . ?
O12 C46 1.335(4) . ?
O14 C80 1.263(4) . ?
N2 C22 1.301(4) . ?
N2 C29 1.462(4) . ?
O3 C16 1.315(4) . ?
O6 C70 1.356(4) . ?
O13 C80 1.267(4) . ?
N3 C90 1.516(5) . ?
N3 C92 1.519(4) . ?
N3 C86 1.524(4) . ?
N3 C82 1.529(4) . ?
N1 C7 1.301(4) . ?
N1 C14 1.480(4) . ?
C60 C61 1.397(5) . ?
C60 C59 1.414(5) . ?
C45 C50 1.379(4) . ?
C45 C46 1.403(4) . ?
C35 C36 1.383(5) . ?
C35 C34 1.405(5) . ?
C35 C37 1.541(4) . ?
C8 C9 1.391(5) . ?
C8 C13 1.391(5) . ?
C8 C7 1.490(5) . ?
C32 C33 1.382(5) . ?
C32 C31 1.415(4) . ?
C31 C36 1.375(4) . ?
C56 C55 1.526(5) . ?
C16 C21 1.405(5) . ?
C16 C17 1.420(5) . ?
C64 C59 1.381(4) . ?
C64 C63 1.397(5) . ?
C1 C6 1.399(5) . ?
C1 C2 1.410(5) . ?
C70 C71 1.392(5) . ?
C70 C69 1.409(5) . ?
C69 C74 1.374(4) . ?
C23 C28 1.389(5) . ?
C23 C24 1.391(5) . ?
C23 C22 1.479(5) . ?
C7 C6 1.477(4) . ?
C46 C47 1.411(4) . ?
C2 C3 1.384(5) . ?
C82 C83 1.503(5) . ?
C74 C73 1.393(5) . ?
C6 C5 1.414(5) . ?
C30 C29 1.507(5) . ?
C48 C49 1.389(4) . ?
C48 C47 1.391(4) . ?
C24 C26 1.369(5) . ?
C33 C34 1.395(5) . ?
C33 C41 1.544(5) . ?
C80 C81 1.502(5) . ?
C47 C55 1.536(4) . ?
C63 C62 1.389(5) . ?
C63 C66 1.534(5) . ?
C14 C15 1.523(4) . ?
C21 C20 1.408(5) . ?
C21 C22 1.464(5) . ?
C55 C57 1.522(5) . ?
C55 C58 1.534(5) . ?
C41 C42 1.529(5) . ?
C41 C43 1.534(5) . ?
C41 C44 1.540(5) . ?
C50 C49 1.404(4) . ?
C73 C72 1.402(5) . ?
C73 C75 1.537(5) . ?
C25 C27 1.390(5) . ?
C25 C26 1.390(5) . ?
C37 C40 1.531(5) . ?
C37 C38 1.536(5) . ?
C37 C39 1.540(5) . ?
C49 C51 1.537(4) . ?
C71 C72 1.395(5) . ?
C71 C78 1.538(5) . ?
C62 C61 1.407(5) . ?
C65 C61 1.526(5) . ?
C65 C67 1.528(5) . ?
C51 C52 1.534(5) . ?
C51 C54 1.537(5) . ?
C51 C53 1.539(5) . ?
C28 C27 1.386(5) . ?
C19 C20 1.376(5) . ?
C19 C18 1.383(5) . ?
C83 C84 1.529(5) . ?
C90 C91 1.511(5) . ?
C75 C105 1.485(6) . ?
C75 C76 1.507(5) . ?
C75 C77 1.555(6) . ?
C87 C88 1.527(5) . ?
C87 C86 1.530(5) . ?
C13 C12 1.378(5) . ?
C9 C10 1.378(5) . ?
C78 C79 1.541(5) . ?
C10 C11 1.377(6) . ?
C12 C11 1.383(6) . ?
C66 C68 1.527(5) . ?
C92 C93 1.518(5) . ?
C5 C4 1.386(5) . ?
C85 C84 1.514(6) . ?
C17 C18 1.374(5) . ?
C93 C94 1.527(5) . ?
C3 C4 1.371(5) . ?
C89 C88 1.516(5) . ?
