#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339323.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_4339323
loop_
_publ_author_name
'Reisner, Erwin'
'Telser, Joshua'
'Lippard, Stephen J.'
_publ_section_title
;
 A planar carboxylate-rich tetraironII complex and its conversion to
 linear triironII and paddlewheel diironII complexes.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10754
_journal_page_last               10770
_journal_paper_doi               10.1021/ic701663j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C114 H88 Fe4 N4 O16, 4(C H2 Cl2)'
_chemical_formula_sum            'C118 H96 Cl8 Fe4 N4 O16'
_chemical_formula_weight         2332.99
_chemical_name_common            '[Fe4(dimepz)2]4CH2Cl2'
_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                93.2150(10)
_cell_angle_beta                 94.7490(10)
_cell_angle_gamma                91.0210(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2698(7)
_cell_length_b                   13.7009(7)
_cell_length_c                   29.8852(16)
_cell_measurement_reflns_used    8093
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.45
_cell_volume                     5404.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            87883
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1380
_refine_ls_number_reflns         23695
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0345
_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)+(0.0419P)²+2.9029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                20766
_reflns_number_total             23695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701663j-file003.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339323
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
Fe1 Fe 0.043696(16) 0.147741(16) 0.396808(7) 0.01431(5) Uani 1 1 d . . .
Fe2 Fe 0.077578(16) -0.006774(16) 0.457160(7) 0.01443(5) Uani 1 1 d . . .
Fe3 Fe -0.643749(16) -0.410224(16) 0.100330(7) 0.01448(5) Uani 1 1 d . . .
Fe4 Fe -0.483707(16) -0.408789(16) 0.040797(7) 0.01384(5) Uani 1 1 d . . .
N1 N 0.01698(11) 0.22139(11) 0.33837(5) 0.0196(3) Uani 1 1 d . . .
N2 N -0.04332(11) 0.18063(11) 0.30287(5) 0.0222(3) Uani 1 1 d D . .
H2N H -0.0716(15) 0.1235(12) 0.3046(7) 0.027 Uiso 1 1 d D . .
N3 N -0.72264(11) -0.41318(11) 0.15690(5) 0.0216(3) Uani 1 1 d . . .
N4 N -0.69669(12) -0.47881(11) 0.18839(5) 0.0249(3) Uani 1 1 d D . .
H4N H -0.6386(13) -0.5102(15) 0.1864(7) 0.030 Uiso 1 1 d D . .
O1 O -0.05507(8) 0.06926(8) 0.48270(4) 0.0169(2) Uani 1 1 d . . .
O2 O -0.07923(8) 0.18123(8) 0.43204(4) 0.0184(2) Uani 1 1 d . . .
O3 O 0.16436(9) 0.10499(8) 0.48479(4) 0.0197(2) Uani 1 1 d . . .
O4 O 0.13719(9) 0.23432(8) 0.44329(4) 0.0194(2) Uani 1 1 d . . .
O5 O 0.19487(9) -0.07015(9) 0.42414(4) 0.0223(3) Uani 1 1 d . . .
O6 O 0.16126(9) 0.06082(9) 0.38518(4) 0.0217(2) Uani 1 1 d . . .
O7 O -0.02264(9) -0.07839(9) 0.41270(4) 0.0197(2) Uani 1 1 d . . .
O8 O -0.04704(9) 0.03218(8) 0.36080(4) 0.0190(2) Uani 1 1 d . . .
O11 O -0.57833(8) -0.54090(8) 0.01747(4) 0.0160(2) Uani 1 1 d . . .
O12 O -0.69350(8) -0.54051(8) 0.06742(4) 0.0177(2) Uani 1 1 d . . .
O13 O -0.41698(9) -0.49044(9) 0.08780(4) 0.0191(2) Uani 1 1 d . . .
O14 O -0.53148(8) -0.49401(9) 0.13860(4) 0.0194(2) Uani 1 1 d . . .
O15 O -0.40389(9) -0.28495(9) 0.07078(4) 0.0209(2) Uani 1 1 d . . .
O16 O -0.54093(9) -0.29922(9) 0.10777(4) 0.0208(2) Uani 1 1 d . . .
O17 O -0.59032(8) -0.33101(8) 0.00872(4) 0.0188(2) Uani 1 1 d . . .
O18 O -0.72350(8) -0.33769(8) 0.05006(4) 0.0191(2) Uani 1 1 d . . .
C1 C -0.04177(14) 0.23323(14) 0.26647(6) 0.0251(4) Uani 1 1 d . . .
C2 C 0.02092(14) 0.31285(14) 0.27879(6) 0.0269(4) Uani 1 1 d . . .
H2 H 0.0372 0.3643 0.2604 0.032 Uiso 1 1 calc R . .
C3 C 0.05611(13) 0.30305(13) 0.32379(6) 0.0226(4) Uani 1 1 d . . .
C4 C -0.10041(15) 0.20320(16) 0.22277(6) 0.0321(4) Uani 1 1 d . . .
H4B H -0.1092 0.1319 0.2202 0.048 Uiso 1 1 calc R . .
H4C H -0.0635 0.2246 0.1978 0.048 Uiso 1 1 calc R . .
H4D H -0.1669 0.2335 0.2217 0.048 Uiso 1 1 calc R . .
C5 C 0.12687(15) 0.36776(14) 0.35382(6) 0.0295(4) Uani 1 1 d . . .
H5A H 0.1224 0.3514 0.3851 0.044 Uiso 1 1 calc R . .
H5B H 0.1087 0.4361 0.3505 0.044 Uiso 1 1 calc R . .
H5C H 0.1962 0.3583 0.3456 0.044 Uiso 1 1 calc R . .
C6 C -0.80101(14) -0.36563(14) 0.17212(6) 0.0263(4) Uani 1 1 d . . .
C7 C -0.82363(15) -0.40101(16) 0.21315(7) 0.0331(4) Uani 1 1 d . . .
H7A H -0.8760 -0.3797 0.2309 0.040 Uiso 1 1 calc R . .
C8 C -0.75563(16) -0.47232(15) 0.22269(6) 0.0312(4) Uani 1 1 d . . .
C9 C -0.84965(16) -0.28579(16) 0.14665(7) 0.0370(5) Uani 1 1 d . . .
H9A H -0.8136 -0.2755 0.1199 0.056 Uiso 1 1 calc R . .
H9B H -0.8470 -0.2253 0.1659 0.056 Uiso 1 1 calc R . .
H9C H -0.9203 -0.3042 0.1374 0.056 Uiso 1 1 calc R . .
C10 C -0.7409(2) -0.53613(18) 0.26150(8) 0.0478(6) Uani 1 1 d . . .
H10A H -0.7654 -0.6027 0.2521 0.072 Uiso 1 1 calc R . .
H10B H -0.7790 -0.5104 0.2861 0.072 Uiso 1 1 calc R . .
H10C H -0.6689 -0.5373 0.2717 0.072 Uiso 1 1 calc R . .
C21 C -0.10814(12) 0.13433(12) 0.46336(5) 0.0158(3) Uani 1 1 d . . .
C22 C -0.21365(12) 0.14947(13) 0.47701(5) 0.0184(3) Uani 1 1 d . . .
C23 C -0.28059(13) 0.06973(14) 0.46999(5) 0.0212(3) Uani 1 1 d . . .
H23A H -0.2567 0.0078 0.4603 0.025 Uiso 1 1 calc R . .
C24 C -0.38184(13) 0.07993(15) 0.47708(6) 0.0268(4) Uani 1 1 d . . .
H24A H -0.4275 0.0255 0.4718 0.032 Uiso 1 1 calc R . .
C25 C -0.41584(13) 0.16981(16) 0.49194(6) 0.0304(4) Uani 1 1 d . . .
H25A H -0.4854 0.1777 0.4962 0.036 Uiso 1 1 calc R . .
C26 C -0.34879(14) 0.24825(15) 0.50060(6) 0.0279(4) Uani 1 1 d . . .
H26A H -0.3730 0.3092 0.5114 0.034 Uiso 1 1 calc R . .
C27 C -0.24597(13) 0.24010(13) 0.49379(6) 0.0214(3) Uani 1 1 d . . .
C28 C -0.17542(13) 0.32286(13) 0.50866(6) 0.0224(4) Uani 1 1 d . . .
C29 C -0.08347(13) 0.30690(13) 0.53329(6) 0.0235(4) Uani 1 1 d . . .
H29A H -0.0624 0.2418 0.5373 0.028 Uiso 1 1 calc R . .
C30 C -0.02282(15) 0.38415(14) 0.55196(7) 0.0300(4) Uani 1 1 d . . .
H30A H 0.0394 0.3719 0.5686 0.036 Uiso 1 1 calc R . .
C31 C -0.05258(16) 0.47969(15) 0.54648(7) 0.0335(4) Uani 1 1 d . . .
H31A H -0.0114 0.5328 0.5597 0.040 Uiso 1 1 calc R . .
C32 C -0.14251(16) 0.49707(15) 0.52166(7) 0.0343(5) Uani 1 1 d . . .
H32A H -0.1626 0.5624 0.5175 0.041 Uiso 1 1 calc R . .
C33 C -0.20335(15) 0.41973(14) 0.50284(6) 0.0290(4) Uani 1 1 d . . .
H33A H -0.2648 0.4325 0.4858 0.035 Uiso 1 1 calc R . .
C41 C 0.17856(12) 0.19343(12) 0.47626(5) 0.0172(3) Uani 1 1 d . . .
C42 C 0.24839(12) 0.25198(12) 0.51005(6) 0.0189(3) Uani 1 1 d . . .
C43 C 0.22995(14) 0.24605(13) 0.55512(6) 0.0241(4) Uani 1 1 d . . .
H43A H 0.1788 0.2024 0.5630 0.029 Uiso 1 1 calc R . .
C44 C 0.28560(15) 0.30322(15) 0.58841(6) 0.0300(4) Uani 1 1 d . . .
H44A H 0.2718 0.3000 0.6190 0.036 Uiso 1 1 calc R . .
C45 C 0.36170(14) 0.36516(15) 0.57670(7) 0.0308(4) Uani 1 1 d . . .
H45A H 0.3997 0.4051 0.5993 0.037 Uiso 1 1 calc R . .
C46 C 0.38240(14) 0.36897(14) 0.53223(6) 0.0268(4) Uani 1 1 d . . .
H46A H 0.4358 0.4106 0.5248 0.032 Uiso 1 1 calc R . .
C47 C 0.32651(12) 0.31295(12) 0.49789(6) 0.0208(3) Uani 1 1 d . . .
C48 C 0.35519(12) 0.31624(13) 0.45090(6) 0.0208(3) Uani 1 1 d . . .
C49 C 0.37795(14) 0.40496(14) 0.43295(7) 0.0277(4) Uani 1 1 d . . .
H49A H 0.3718 0.4643 0.4504 0.033 Uiso 1 1 calc R . .
C50 C 0.40949(15) 0.40769(16) 0.38991(7) 0.0340(4) Uani 1 1 d . . .
H50A H 0.4245 0.4687 0.3781 0.041 Uiso 1 1 calc R . .
C51 C 0.41912(15) 0.32199(16) 0.36431(7) 0.0334(4) Uani 1 1 d . . .
H51A H 0.4413 0.3239 0.3349 0.040 Uiso 1 1 calc R . .
C52 C 0.39646(14) 0.23293(15) 0.38148(7) 0.0304(4) Uani 1 1 d . . .
H52A H 0.4028 0.1739 0.3638 0.036 Uiso 1 1 calc R . .
C53 C 0.36470(13) 0.23012(13) 0.42431(6) 0.0232(4) Uani 1 1 d . . .
H53A H 0.3491 0.1689 0.4358 0.028 Uiso 1 1 calc R . .
C61 C 0.21252(12) -0.01356(12) 0.39385(5) 0.0184(3) Uani 1 1 d . . .
C62 C 0.30328(12) -0.03044(12) 0.36808(6) 0.0193(3) Uani 1 1 d . . .
C63 C 0.39288(13) -0.05290(14) 0.39233(6) 0.0247(4) Uani 1 1 d . . .
H63A H 0.3927 -0.0654 0.4233 0.030 Uiso 1 1 calc R . .
C64 C 0.48277(14) -0.05718(15) 0.37163(7) 0.0316(4) Uani 1 1 d . . .
H64A H 0.5439 -0.0730 0.3882 0.038 Uiso 1 1 calc R . .
C65 C 0.48245(14) -0.03823(16) 0.32675(7) 0.0333(5) Uani 1 1 d . . .
H65A H 0.5440 -0.0393 0.3126 0.040 Uiso 1 1 calc R . .
C66 C 0.39330(14) -0.01774(15) 0.30234(6) 0.0282(4) Uani 1 1 d . . .
H66A H 0.3944 -0.0048 0.2715 0.034 Uiso 1 1 calc R . .
C67 C 0.30168(13) -0.01559(13) 0.32191(6) 0.0214(3) Uani 1 1 d . . .
C68 C 0.20718(13) -0.00869(13) 0.29199(6) 0.0227(4) Uani 1 1 d . . .
C69 C 0.13240(14) -0.08161(14) 0.29071(6) 0.0260(4) Uani 1 1 d . . .
H69A H 0.1371 -0.1301 0.3122 0.031 Uiso 1 1 calc R . .
C70 C 0.05110(15) -0.08421(15) 0.25835(6) 0.0310(4) Uani 1 1 d . . .
H70A H 0.0008 -0.1346 0.2577 0.037 Uiso 1 1 calc R . .
C71 C 0.04305(15) -0.01391(17) 0.22713(6) 0.0342(5) Uani 1 1 d . . .
H71A H -0.0114 -0.0170 0.2043 0.041 Uiso 1 1 calc R . .
C72 C 0.11452(16) 0.06124(17) 0.22909(7) 0.0367(5) Uani 1 1 d . . .
H72A H 0.1077 0.1112 0.2083 0.044 Uiso 1 1 calc R . .
C73 C 0.19608(15) 0.06390(16) 0.26126(6) 0.0321(4) Uani 1 1 d . . .
H73A H 0.2449 0.1157 0.2624 0.038 Uiso 1 1 calc R . .
C81 C -0.05700(12) -0.05185(12) 0.37453(5) 0.0170(3) Uani 1 1 d . . .
C82 C -0.11027(12) -0.12995(12) 0.34359(5) 0.0183(3) Uani 1 1 d . . .
C83 C -0.06946(14) -0.22294(13) 0.34365(6) 0.0237(4) Uani 1 1 d . . .
H83A H -0.0146 -0.2358 0.3648 0.028 Uiso 1 1 calc R . .
C84 C -0.10796(15) -0.29687(14) 0.31318(6) 0.0283(4) Uani 1 1 d . . .
H84A H -0.0784 -0.3595 0.3128 0.034 Uiso 1 1 calc R . .
C85 C -0.18971(16) -0.27889(14) 0.28329(6) 0.0312(4) Uani 1 1 d . . .
H85A H -0.2167 -0.3294 0.2624 0.037 Uiso 1 1 calc R . .
C86 C -0.23248(14) -0.18739(14) 0.28369(6) 0.0267(4) Uani 1 1 d . . .
H86A H -0.2896 -0.1764 0.2634 0.032 Uiso 1 1 calc R . .
C87 C -0.19326(13) -0.11105(13) 0.31334(5) 0.0199(3) Uani 1 1 d . . .
C88 C -0.24356(12) -0.01522(13) 0.31288(6) 0.0197(3) Uani 1 1 d . . .
C89 C -0.27076(13) 0.02723(14) 0.27248(6) 0.0242(4) Uani 1 1 d . . .
H89A H -0.2547 -0.0042 0.2449 0.029 Uiso 1 1 calc R . .
C90 C -0.32127(14) 0.11532(14) 0.27224(6) 0.0286(4) Uani 1 1 d . . .
H90A H -0.3397 0.1435 0.2445 0.034 Uiso 1 1 calc R . .
C91 C -0.34484(15) 0.16198(14) 0.31201(7) 0.0289(4) Uani 1 1 d . . .
H91A H -0.3791 0.2223 0.3117 0.035 Uiso 1 1 calc R . .
C92 C -0.31820(14) 0.12022(14) 0.35256(6) 0.0253(4) Uani 1 1 d . . .
H92A H -0.3344 0.1519 0.3801 0.030 Uiso 1 1 calc R . .
C93 C -0.26829(12) 0.03288(13) 0.35282(6) 0.0211(3) Uani 1 1 d . . .
H93A H -0.2504 0.0049 0.3807 0.025 Uiso 1 1 calc R . .
C101 C -0.64867(11) -0.58212(12) 0.03697(5) 0.0150(3) Uani 1 1 d . . .
C102 C -0.67238(12) -0.68850(12) 0.02507(5) 0.0165(3) Uani 1 1 d . . .
C103 C -0.59645(13) -0.75285(12) 0.03679(5) 0.0203(3) Uani 1 1 d . . .
H10D H -0.5316 -0.7282 0.0484 0.024 Uiso 1 1 calc R . .
C104 C -0.61460(15) -0.85302(13) 0.03166(6) 0.0263(4) Uani 1 1 d . . .
H10E H -0.5628 -0.8969 0.0402 0.032 Uiso 1 1 calc R . .
C105 C -0.70832(15) -0.88846(13) 0.01398(6) 0.0289(4) Uani 1 1 d . . .
H10F H -0.7216 -0.9570 0.0108 0.035 Uiso 1 1 calc R . .
C106 C -0.78284(14) -0.82446(13) 0.00095(6) 0.0255(4) Uani 1 1 d . . .
H10G H -0.8465 -0.8500 -0.0118 0.031 Uiso 1 1 calc R . .
C107 C -0.76736(13) -0.72306(12) 0.00595(5) 0.0190(3) Uani 1 1 d . . .
C108 C -0.84764(13) -0.65907(12) -0.01253(6) 0.0203(3) Uani 1 1 d . . .
C109 C -0.94932(13) -0.68114(14) -0.00742(6) 0.0266(4) Uani 1 1 d . . .
H10H H -0.9660 -0.7321 0.0111 0.032 Uiso 1 1 calc R . .
C110 C -1.02581(14) -0.62963(15) -0.02906(7) 0.0321(4) Uani 1 1 d . . .
H11A H -1.0945 -0.6456 -0.0254 0.039 Uiso 1 1 calc R . .
C111 C -1.00239(15) -0.55481(15) -0.05602(7) 0.0330(4) Uani 1 1 d . . .
H11B H -1.0549 -0.5200 -0.0712 0.040 Uiso 1 1 calc R . .
C112 C -0.90207(14) -0.53098(14) -0.06075(6) 0.0282(4) Uani 1 1 d . . .
H11C H -0.8859 -0.4791 -0.0789 0.034 Uiso 1 1 calc R . .
C113 C -0.82523(13) -0.58237(13) -0.03920(6) 0.0222(3) Uani 1 1 d . . .
H11D H -0.7567 -0.5653 -0.0426 0.027 Uiso 1 1 calc R . .
C131 C -0.44423(12) -0.50533(12) 0.12652(5) 0.0174(3) Uani 1 1 d . . .
C132 C -0.36099(12) -0.53302(12) 0.16072(5) 0.0187(3) Uani 1 1 d . . .
C133 C -0.26860(13) -0.48295(13) 0.15988(6) 0.0228(4) Uani 1 1 d . . .
H13A H -0.2588 -0.4412 0.1362 0.027 Uiso 1 1 calc R . .
C134 C -0.19090(14) -0.49331(14) 0.19320(7) 0.0282(4) Uani 1 1 d . . .
H13B H -0.1283 -0.4589 0.1924 0.034 Uiso 1 1 calc R . .
C135 C -0.20538(15) -0.55399(15) 0.22753(7) 0.0323(4) Uani 1 1 d . . .
H13C H -0.1535 -0.5597 0.2510 0.039 Uiso 1 1 calc R . .
C136 C -0.29553(15) -0.60666(14) 0.22781(6) 0.0297(4) Uani 1 1 d . . .
H13D H -0.3038 -0.6495 0.2512 0.036 Uiso 1 1 calc R . .
C137 C -0.37452(13) -0.59807(13) 0.19440(6) 0.0223(3) Uani 1 1 d . . .
C138 C -0.46648(14) -0.66154(13) 0.19465(6) 0.0233(4) Uani 1 1 d . . .
C139 C -0.50761(16) -0.68011(16) 0.23474(6) 0.0339(5) Uani 1 1 d . . .
H13E H -0.4788 -0.6490 0.2622 0.041 Uiso 1 1 calc R . .
C140 C -0.59022(18) -0.74353(17) 0.23507(7) 0.0409(5) Uani 1 1 d . . .
H14A H -0.6169 -0.7563 0.2627 0.049 Uiso 1 1 calc R . .
C141 C -0.63374(17) -0.78815(16) 0.19546(7) 0.0364(5) Uani 1 1 d . . .
H14B H -0.6907 -0.8310 0.1958 0.044 Uiso 1 1 calc R . .
C142 C -0.59412(15) -0.77026(14) 0.15530(6) 0.0289(4) Uani 1 1 d . . .
H14C H -0.6241 -0.8004 0.1279 0.035 Uiso 1 1 calc R . .
C143 C -0.51069(14) -0.70825(13) 0.15512(6) 0.0242(4) Uani 1 1 d . . .
H14D H -0.4830 -0.6973 0.1275 0.029 Uiso 1 1 calc R . .
C151 C -0.46222(12) -0.25322(12) 0.09889(5) 0.0177(3) Uani 1 1 d . . .
C152 C -0.44172(12) -0.15352(12) 0.12129(6) 0.0193(3) Uani 1 1 d . . .
C153 C -0.40869(13) -0.08126(13) 0.09479(6) 0.0238(4) Uani 1 1 d . . .
H15A H -0.3930 -0.0981 0.0649 0.029 Uiso 1 1 calc R . .
C154 C -0.39840(14) 0.01529(14) 0.11150(7) 0.0297(4) Uani 1 1 d . . .
H15B H -0.3765 0.0646 0.0932 0.036 Uiso 1 1 calc R . .
C155 C -0.42036(15) 0.03872(14) 0.15501(7) 0.0312(4) Uani 1 1 d . . .
H15C H -0.4139 0.1047 0.1667 0.037 Uiso 1 1 calc R . .
C156 C -0.45177(14) -0.03318(14) 0.18193(7) 0.0275(4) Uani 1 1 d . . .
H15D H -0.4659 -0.0158 0.2119 0.033 Uiso 1 1 calc R . .
C157 C -0.46299(13) -0.13071(13) 0.16577(6) 0.0224(4) Uani 1 1 d . . .
C158 C -0.49149(14) -0.20568(14) 0.19674(6) 0.0256(4) Uani 1 1 d . . .
C159 C -0.57780(17) -0.19497(17) 0.22000(7) 0.0390(5) Uani 1 1 d . . .
H15E H -0.6219 -0.1425 0.2141 0.047 Uiso 1 1 calc R . .
C160 C -0.5996(2) -0.2606(2) 0.25181(8) 0.0543(7) Uani 1 1 d . . .
H16A H -0.6583 -0.2526 0.2677 0.065 Uiso 1 1 calc R . .
C161 C -0.5368(2) -0.33706(19) 0.26048(7) 0.0512(7) Uani 1 1 d . . .
H16B H -0.5513 -0.3808 0.2828 0.061 Uiso 1 1 calc R . .
C162 C -0.45238(19) -0.35044(16) 0.23673(7) 0.0396(5) Uani 1 1 d . . .
H16C H -0.4099 -0.4044 0.2421 0.048 Uiso 1 1 calc R . .
C163 C -0.43008(15) -0.28480(14) 0.20517(6) 0.0283(4) Uani 1 1 d . . .
H16D H -0.3719 -0.2940 0.1890 0.034 Uiso 1 1 calc R . .
C171 C -0.68083(12) -0.31354(11) 0.01636(5) 0.0170(3) Uani 1 1 d . . .
C172 C -0.74123(12) -0.26197(12) -0.01952(6) 0.0196(3) Uani 1 1 d . . .
C173 C -0.74069(14) -0.30040(13) -0.06352(6) 0.0247(4) Uani 1 1 d . . .
H17A H -0.6989 -0.3541 -0.0701 0.030 Uiso 1 1 calc R . .
C174 C -0.80056(15) -0.26123(15) -0.09798(7) 0.0314(4) Uani 1 1 d . . .
H17B H -0.8009 -0.2884 -0.1279 0.038 Uiso 1 1 calc R . .
C175 C -0.85992(15) -0.18190(15) -0.08821(7) 0.0329(4) Uani 1 1 d . . .
H17C H -0.9019 -0.1551 -0.1115 0.040 Uiso 1 1 calc R . .
C176 C -0.85848(14) -0.14145(14) -0.04467(7) 0.0286(4) Uani 1 1 d . . .
H17D H -0.8985 -0.0862 -0.0387 0.034 Uiso 1 1 calc R . .
C177 C -0.79937(12) -0.18028(12) -0.00940(6) 0.0218(3) Uani 1 1 d . . .
C178 C -0.79385(13) -0.13133(12) 0.03649(6) 0.0233(4) Uani 1 1 d . . .
C179 C -0.70037(13) -0.11314(12) 0.06072(6) 0.0234(4) Uani 1 1 d . . .
H17E H -0.6406 -0.1353 0.0484 0.028 Uiso 1 1 calc R . .
C180 C -0.69345(15) -0.06331(13) 0.10242(7) 0.0293(4) Uani 1 1 d . . .
H18A H -0.6291 -0.0511 0.1184 0.035 Uiso 1 1 calc R . .
C181 C -0.77987(16) -0.03122(15) 0.12094(8) 0.0363(5) Uani 1 1 d . . .
H18B H -0.7753 0.0024 0.1497 0.044 Uiso 1 1 calc R . .
C182 C -0.87300(16) -0.04841(15) 0.09724(8) 0.0379(5) Uani 1 1 d . . .
H18C H -0.9326 -0.0263 0.1098 0.046 Uiso 1 1 calc R . .
C183 C -0.88001(14) -0.09759(14) 0.05543(7) 0.0308(4) Uani 1 1 d . . .
H18D H -0.9444 -0.1085 0.0394 0.037 Uiso 1 1 calc R . .
C1S C -0.8590(2) 0.33330(19) 0.11945(11) 0.0653(8) Uani 1 1 d . . .
H1SA H -0.7910 0.3558 0.1325 0.078 Uiso 1 1 calc R . .
H1SB H -0.8696 0.3586 0.0891 0.078 Uiso 1 1 calc R . .
Cl1S Cl -0.86227(4) 0.20565(4) 0.114326(19) 0.03947(12) Uani 1 1 d . . .
Cl2S Cl -0.94916(5) 0.38274(5) 0.15281(2) 0.05132(15) Uani 1 1 d . . .
C2S C 0.25677(17) -0.30995(17) 0.38797(7) 0.0375(5) Uani 1 1 d . . .
H2SA H 0.2377 -0.3589 0.4091 0.045 Uiso 1 1 calc R . .
H2SB H 0.2428 -0.2443 0.4013 0.045 Uiso 1 1 calc R . .
Cl3S Cl 0.18312(5) -0.33061(5) 0.33634(2) 0.05303(16) Uani 1 1 d . . .
Cl4S Cl 0.38704(5) -0.31784(5) 0.38075(2) 0.04994(15) Uani 1 1 d . . .
C3S C -0.15759(16) -0.19750(15) 0.11491(7) 0.0323(4) Uani 1 1 d . . .
H3SA H -0.2231 -0.2204 0.0992 0.039 Uiso 1 1 calc R . .
H3SB H -0.1028 -0.2299 0.0995 0.039 Uiso 1 1 calc R . .
Cl5S Cl -0.14491(4) -0.06958(4) 0.111892(19) 0.03991(12) Uani 1 1 d . . .
Cl6S Cl -0.15182(5) -0.22999(5) 0.171207(19) 0.04864(15) Uani 1 1 d . . .
C4S C -0.19906(17) -0.63779(18) 0.38045(9) 0.0467(6) Uani 1 1 d DU . .
H4S1 H -0.1637 -0.6322 0.4110 0.056 Uiso 1 1 calc R A 1
H4S2 H -0.1848 -0.7027 0.3664 0.056 Uiso 1 1 calc R A 1
Cl7A Cl -0.3310(2) -0.6271(2) 0.38805(14) 0.0331(6) Uani 0.640(16) 1 d PU B 2
Cl7B Cl -0.3266(6) -0.6265(6) 0.3837(3) 0.063(2) Uani 0.360(16) 1 d PU B 1
Cl8A Cl -0.1458(2) -0.53164(13) 0.35995(10) 0.0437(6) Uani 0.640(16) 1 d PU B 2
Cl8B Cl -0.1582(7) -0.5511(11) 0.3503(5) 0.098(2) Uani 0.360(16) 1 d PDU B 1
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'
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'
Fe Fe 0.3463 0.8444 '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
O6 Fe1 O2 150.18(5) . .
O6 Fe1 N1 104.72(5) . .
O2 Fe1 N1 103.34(5) . .
O6 Fe1 O4 89.93(5) . .
O2 Fe1 O4 90.25(5) . .
N1 Fe1 O4 109.24(5) . .
O6 Fe1 O8 84.71(5) . .
O2 Fe1 O8 88.07(5) . .
N1 Fe1 O8 84.60(5) . .
O4 Fe1 O8 166.06(5) . .
O6 Fe1 Fe2 64.26(4) . .
O2 Fe1 Fe2 86.01(3) . .
N1 Fe1 Fe2 161.62(4) . .
O4 Fe1 Fe2 86.21(3) . .
O8 Fe1 Fe2 79.87(3) . .
O3 Fe2 O7 157.53(5) . .
O3 Fe2 O1 95.69(5) . 2_556
O7 Fe2 O1 103.59(5) . 2_556
O3 Fe2 O5 93.63(5) . .
O7 Fe2 O5 89.40(5) . .
O1 Fe2 O5 112.99(5) 2_556 .
O3 Fe2 O1 87.96(5) . .
O7 Fe2 O1 86.04(5) . .
O1 Fe2 O1 74.99(5) 2_556 .
O5 Fe2 O1 171.60(4) . .
O3 Fe2 Fe1 75.24(3) . .
O7 Fe2 Fe1 82.31(3) . .
O1 Fe2 Fe1 150.53(3) 2_556 .
O5 Fe2 Fe1 95.73(3) . .
O1 Fe2 Fe1 76.69(3) . .
O16 Fe3 O12 148.60(5) . .
O16 Fe3 N3 109.68(5) . .
O12 Fe3 N3 100.28(5) . .
O16 Fe3 O18 89.42(5) . .
O12 Fe3 O18 88.44(5) . .
N3 Fe3 O18 111.00(5) . .
O16 Fe3 O14 86.24(5) . .
O12 Fe3 O14 87.33(5) . .
N3 Fe3 O14 84.89(5) . .
O18 Fe3 O14 164.06(4) . .
O16 Fe3 Fe4 61.32(3) . .
O12 Fe3 Fe4 87.31(3) . .
N3 Fe3 Fe4 163.10(4) . .
O18 Fe3 Fe4 84.08(3) . .
O14 Fe3 Fe4 80.38(3) . .
O17 Fe4 O13 159.19(5) . .
O17 Fe4 O11 94.62(5) . 2_445
O13 Fe4 O11 103.09(5) . 2_445
O17 Fe4 O15 94.10(5) . .
O13 Fe4 O15 89.64(5) . .
O11 Fe4 O15 111.22(4) 2_445 .
O17 Fe4 O11 86.69(4) . .
O13 Fe4 O11 87.00(4) . .
O11 Fe4 O11 76.23(4) 2_445 .
O15 Fe4 O11 172.39(4) . .
O17 Fe4 Fe3 77.47(3) . .
O13 Fe4 Fe3 81.75(3) . .
O11 Fe4 Fe3 150.76(3) 2_445 .
O15 Fe4 Fe3 97.51(3) . .
O11 Fe4 Fe3 75.25(3) . .
C3 N1 N2 105.54(13) . .
C3 N1 Fe1 133.32(12) . .
N2 N1 Fe1 120.71(11) . .
C1 N2 N1 112.03(15) . .
C1 N2 H2N 127.5(14) . .
N1 N2 H2N 120.0(14) . .
C6 N3 N4 105.26(14) . .
C6 N3 Fe3 135.59(13) . .
N4 N3 Fe3 119.13(11) . .
C8 N4 N3 111.85(16) . .
C8 N4 H4N 129.0(14) . .
N3 N4 H4N 118.0(14) . .
C21 O1 Fe2 127.74(10) . 2_556
C21 O1 Fe2 127.19(10) . .
Fe2 O1 Fe2 105.00(5) 2_556 .
C21 O2 Fe1 125.07(10) . .
C41 O3 Fe2 135.67(11) . .
C41 O4 Fe1 117.32(11) . .
C61 O5 Fe2 105.49(10) . .
C61 O6 Fe1 150.09(11) . .
C81 O7 Fe2 127.75(11) . .
C81 O8 Fe1 123.98(10) . .
C101 O11 Fe4 127.14(10) . 2_445
C101 O11 Fe4 128.83(10) . .
Fe4 O11 Fe4 103.77(4) 2_445 .
C101 O12 Fe3 123.30(10) . .
C131 O13 Fe4 128.37(11) . .
C131 O14 Fe3 121.80(10) . .
C151 O15 Fe4 102.44(10) . .
C151 O16 Fe3 154.79(11) . .
C171 O17 Fe4 132.04(11) . .
C171 O18 Fe3 120.13(10) . .
N2 C1 C2 106.33(15) . .
N2 C1 C4 122.53(17) . .
C2 C1 C4 131.14(16) . .
C1 C2 C3 106.40(15) . .
C1 C2 H2 126.8 . .
C3 C2 H2 126.8 . .
N1 C3 C2 109.69(16) . .
N1 C3 C5 120.96(15) . .
C2 C3 C5 129.34(16) . .
C1 C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C1 C4 H4D 109.5 . .
H4B C4 H4D 109.5 . .
H4C C4 H4D 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 C7 109.85(17) . .
N3 C6 C9 120.91(16) . .
C7 C6 C9 129.23(18) . .
C8 C7 C6 106.60(17) . .
C8 C7 H7A 126.7 . .
C6 C7 H7A 126.7 . .
N4 C8 C7 106.44(17) . .
N4 C8 C10 121.63(19) . .
C7 C8 C10 131.93(18) . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C21 O1 123.36(14) . .
O2 C21 C22 118.54(14) . .
O1 C21 C22 117.95(13) . .
C23 C22 C27 120.70(15) . .
C23 C22 C21 116.69(15) . .
C27 C22 C21 122.53(15) . .
C24 C23 C22 120.53(17) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C25 C24 C23 119.48(18) . .
C25 C24 H24A 120.3 . .
C23 C24 H24A 120.3 . .
C24 C25 C26 120.13(17) . .
C24 C25 H25A 119.9 . .
C26 C25 H25A 119.9 . .
C25 C26 C27 121.65(18) . .
C25 C26 H26A 119.2 . .
C27 C26 H26A 119.2 . .
C22 C27 C26 117.40(17) . .
C22 C27 C28 123.02(15) . .
C26 C27 C28 119.28(16) . .
C29 C28 C33 117.92(18) . .
C29 C28 C27 120.65(16) . .
C33 C28 C27 121.06(16) . .
C30 C29 C28 121.13(17) . .
C30 C29 H29A 119.4 . .
C28 C29 H29A 119.4 . .
C29 C30 C31 120.13(19) . .
C29 C30 H30A 119.9 . .
C31 C30 H30A 119.9 . .
C32 C31 C30 119.64(19) . .
C32 C31 H31A 120.2 . .
C30 C31 H31A 120.2 . .
C31 C32 C33 120.32(18) . .
C31 C32 H32A 119.8 . .
C33 C32 H32A 119.8 . .
C32 C33 C28 120.84(18) . .
C32 C33 H33A 119.6 . .
C28 C33 H33A 119.6 . .
O4 C41 O3 125.23(15) . .
O4 C41 C42 119.38(15) . .
O3 C41 C42 115.36(14) . .
C43 C42 C47 120.49(16) . .
C43 C42 C41 116.51(15) . .
C47 C42 C41 122.95(15) . .
C44 C43 C42 120.58(17) . .
C44 C43 H43A 119.7 . .
C42 C43 H43A 119.7 . .
C43 C44 C45 119.39(18) . .
C43 C44 H44A 120.3 . .
C45 C44 H44A 120.3 . .
C46 C45 C44 120.21(17) . .
C46 C45 H45A 119.9 . .
C44 C45 H45A 119.9 . .
C45 C46 C47 121.55(17) . .
C45 C46 H46A 119.2 . .
C47 C46 H46A 119.2 . .
C46 C47 C42 117.72(16) . .
C46 C47 C48 119.29(16) . .
C42 C47 C48 122.91(15) . .
C49 C48 C53 118.22(16) . .
C49 C48 C47 120.85(16) . .
C53 C48 C47 120.85(16) . .
C50 C49 C48 120.86(18) . .
C50 C49 H49A 119.6 . .
C48 C49 H49A 119.6 . .
C51 C50 C49 120.11(18) . .
C51 C50 H50A 119.9 . .
C49 C50 H50A 119.9 . .
C50 C51 C52 119.94(18) . .
C50 C51 H51A 120.0 . .
C52 C51 H51A 120.0 . .
C53 C52 C51 120.02(18) . .
C53 C52 H52A 120.0 . .
C51 C52 H52A 120.0 . .
C52 C53 C48 120.85(17) . .
C52 C53 H53A 119.6 . .
C48 C53 H53A 119.6 . .
O5 C61 O6 123.98(15) . .
O5 C61 C62 118.94(15) . .
O6 C61 C62 116.97(15) . .
C63 C62 C67 120.42(15) . .
C63 C62 C61 117.37(15) . .
C67 C62 C61 121.95(15) . .
C62 C63 C64 120.41(17) . .
C62 C63 H63A 119.8 . .
C64 C63 H63A 119.8 . .
C65 C64 C63 119.40(18) . .
C65 C64 H64A 120.3 . .
C63 C64 H64A 120.3 . .
C66 C65 C64 120.35(17) . .
C66 C65 H65A 119.8 . .
C64 C65 H65A 119.8 . .
C65 C66 C67 121.46(17) . .
C65 C66 H66A 119.3 . .
C67 C66 H66A 119.3 . .
C66 C67 C62 117.85(16) . .
C66 C67 C68 118.14(16) . .
C62 C67 C68 123.66(15) . .
C69 C68 C73 118.41(17) . .
C69 C68 C67 120.05(17) . .
C73 C68 C67 121.15(16) . .
C70 C69 C68 120.73(18) . .
C70 C69 H69A 119.6 . .
C68 C69 H69A 119.6 . .
C71 C70 C69 120.17(18) . .
C71 C70 H70A 119.9 . .
C69 C70 H70A 119.9 . .
C70 C71 C72 119.79(19) . .
C70 C71 H71A 120.1 . .
C72 C71 H71A 120.1 . .
C71 C72 C73 120.18(19) . .
C71 C72 H72A 119.9 . .
C73 C72 H72A 119.9 . .
C72 C73 C68 120.63(19) . .
C72 C73 H73A 119.7 . .
C68 C73 H73A 119.7 . .
O8 C81 O7 125.15(15) . .
O8 C81 C82 118.87(14) . .
O7 C81 C82 115.95(14) . .
C83 C82 C87 120.06(16) . .
C83 C82 C81 116.97(15) . .
C87 C82 C81 122.82(15) . .
C84 C83 C82 120.74(17) . .
C84 C83 H83A 119.6 . .
C82 C83 H83A 119.6 . .
C85 C84 C83 119.53(18) . .
C85 C84 H84A 120.2 . .
C83 C84 H84A 120.2 . .
C84 C85 C86 120.19(17) . .
C84 C85 H85A 119.9 . .
C86 C85 H85A 119.9 . .
C85 C86 C87 121.25(17) . .
C85 C86 H86A 119.4 . .
C87 C86 H86A 119.4 . .
C86 C87 C82 118.19(16) . .
C86 C87 C88 118.83(16) . .
C82 C87 C88 122.93(15) . .
C89 C88 C93 118.33(16) . .
C89 C88 C87 120.82(15) . .
C93 C88 C87 120.80(15) . .
C90 C89 C88 120.45(17) . .
C90 C89 H89A 119.8 . .
C88 C89 H89A 119.8 . .
C91 C90 C89 120.45(17) . .
C91 C90 H90A 119.8 . .
C89 C90 H90A 119.8 . .
C90 C91 C92 119.61(18) . .
C90 C91 H91A 120.2 . .
C92 C91 H91A 120.2 . .
C93 C92 C91 119.96(17) . .
C93 C92 H92A 120.0 . .
C91 C92 H92A 120.0 . .
C92 C93 C88 121.18(16) . .
C92 C93 H93A 119.4 . .
C88 C93 H93A 119.4 . .
O12 C101 O11 123.35(15) . .
O12 C101 C102 118.33(13) . .
O11 C101 C102 118.12(14) . .
C103 C102 C107 120.88(15) . .
C103 C102 C101 116.04(14) . .
C107 C102 C101 122.95(15) . .
C102 C103 C104 120.41(16) . .
C102 C103 H10D 119.8 . .
C104 C103 H10D 119.8 . .
C105 C104 C103 119.54(17) . .
C105 C104 H10E 120.2 . .
C103 C104 H10E 120.2 . .
C104 C105 C106 120.04(17) . .
C104 C105 H10F 120.0 . .
C106 C105 H10F 120.0 . .
C105 C106 C107 121.90(17) . .
C105 C106 H10G 119.0 . .
C107 C106 H10G 119.0 . .
C106 C107 C102 117.15(16) . .
C106 C107 C108 118.77(15) . .
C102 C107 C108 123.86(15) . .
C113 C108 C109 118.37(16) . .
C113 C108 C107 121.27(15) . .
C109 C108 C107 120.01(15) . .
C110 C109 C108 120.82(17) . .
C110 C109 H10H 119.6 . .
C108 C109 H10H 119.6 . .
C109 C110 C111 120.11(17) . .
C109 C110 H11A 119.9 . .
C111 C110 H11A 119.9 . .
C110 C111 C112 119.72(18) . .
C110 C111 H11B 120.1 . .
C112 C111 H11B 120.1 . .
C113 C112 C111 120.39(18) . .
C113 C112 H11C 119.8 . .
C111 C112 H11C 119.8 . .
C112 C113 C108 120.56(16) . .
C112 C113 H11D 119.7 . .
C108 C113 H11D 119.7 . .
O14 C131 O13 125.38(15) . .
O14 C131 C132 119.02(14) . .
O13 C131 C132 115.50(14) . .
C133 C132 C137 119.96(15) . .
C133 C132 C131 115.91(15) . .
C137 C132 C131 123.90(15) . .
C134 C133 C132 120.87(17) . .
C134 C133 H13A 119.6 . .
C132 C133 H13A 119.6 . .
C135 C134 C133 119.37(17) . .
C135 C134 H13B 120.3 . .
C133 C134 H13B 120.3 . .
C134 C135 C136 120.18(17) . .
C134 C135 H13C 119.9 . .
C136 C135 H13C 119.9 . .
C135 C136 C137 121.43(17) . .
C135 C136 H13D 119.3 . .
C137 C136 H13D 119.3 . .
C136 C137 C132 118.07(16) . .
C136 C137 C138 118.98(16) . .
C132 C137 C138 122.86(15) . .
C139 C138 C143 118.06(17) . .
C139 C138 C137 120.89(17) . .
C143 C138 C137 120.97(16) . .
C140 C139 C138 120.69(18) . .
C140 C139 H13E 119.7 . .
C138 C139 H13E 119.7 . .
C141 C140 C139 120.37(18) . .
C141 C140 H14A 119.8 . .
C139 C140 H14A 119.8 . .
C140 C141 C142 119.72(19) . .
C140 C141 H14B 120.1 . .
C142 C141 H14B 120.1 . .
C141 C142 C143 119.83(18) . .
C141 C142 H14C 120.1 . .
C143 C142 H14C 120.1 . .
C142 C143 C138 121.32(17) . .
C142 C143 H14D 119.3 . .
C138 C143 H14D 119.3 . .
O15 C151 O16 123.26(15) . .
O15 C151 C152 118.83(14) . .
O16 C151 C152 117.81(14) . .
C153 C152 C157 120.61(16) . .
C153 C152 C151 116.97(15) . .
C157 C152 C151 122.19(15) . .
C154 C153 C152 120.66(17) . .
C154 C153 H15A 119.7 . .
C152 C153 H15A 119.7 . .
C155 C154 C153 119.18(18) . .
C155 C154 H15B 120.4 . .
C153 C154 H15B 120.4 . .
C154 C155 C156 120.54(17) . .
C154 C155 H15C 119.7 . .
C156 C155 H15C 119.7 . .
C155 C156 C157 121.25(18) . .
C155 C156 H15D 119.4 . .
C157 C156 H15D 119.4 . .
C156 C157 C152 117.74(17) . .
C156 C157 C158 119.07(16) . .
C152 C157 C158 123.11(16) . .
C163 C158 C159 118.51(19) . .
C163 C158 C157 120.98(16) . .
C159 C158 C157 120.41(19) . .
C160 C159 C158 120.3(2) . .
C160 C159 H15E 119.9 . .
C158 C159 H15E 119.9 . .
C161 C160 C159 120.4(2) . .
C161 C160 H16A 119.8 . .
C159 C160 H16A 119.8 . .
C160 C161 C162 120.0(2) . .
C160 C161 H16B 120.0 . .
C162 C161 H16B 120.0 . .
C161 C162 C163 119.7(2) . .
C161 C162 H16C 120.1 . .
C163 C162 H16C 120.1 . .
C162 C163 C158 121.0(2) . .
C162 C163 H16D 119.5 . .
C158 C163 H16D 119.5 . .
O18 C171 O17 125.81(15) . .
O18 C171 C172 118.61(14) . .
O17 C171 C172 115.54(14) . .
C173 C172 C177 120.59(16) . .
C173 C172 C171 117.35(15) . .
C177 C172 C171 122.01(15) . .
C174 C173 C172 120.65(18) . .
C174 C173 H17A 119.7 . .
C172 C173 H17A 119.7 . .
C175 C174 C173 119.20(19) . .
C175 C174 H17B 120.4 . .
C173 C174 H17B 120.4 . .
C176 C175 C174 120.41(17) . .
C176 C175 H17C 119.8 . .
C174 C175 H17C 119.8 . .
C175 C176 C177 121.30(18) . .
C175 C176 H17D 119.4 . .
C177 C176 H17D 119.4 . .
C176 C177 C172 117.80(17) . .
C176 C177 C178 120.13(16) . .
C172 C177 C178 121.93(15) . .
C183 C178 C179 118.10(17) . .
C183 C178 C177 121.59(16) . .
C179 C178 C177 120.21(16) . .
C180 C179 C178 120.98(17) . .
C180 C179 H17E 119.5 . .
C178 C179 H17E 119.5 . .
C181 C180 C179 120.16(18) . .
C181 C180 H18A 119.9 . .
C179 C180 H18A 119.9 . .
C180 C181 C182 119.5(2) . .
C180 C181 H18B 120.2 . .
C182 C181 H18B 120.2 . .
C183 C182 C181 120.42(19) . .
C183 C182 H18C 119.8 . .
C181 C182 H18C 119.8 . .
C182 C183 C178 120.83(18) . .
C182 C183 H18D 119.6 . .
C178 C183 H18D 119.6 . .
Cl2S C1S Cl1S 113.85(14) . .
Cl2S C1S H1SA 108.8 . .
Cl1S C1S H1SA 108.8 . .
Cl2S C1S H1SB 108.8 . .
Cl1S C1S H1SB 108.8 . .
H1SA C1S H1SB 107.7 . .
Cl3S C2S Cl4S 111.28(11) . .
Cl3S C2S H2SA 109.4 . .
Cl4S C2S H2SA 109.4 . .
Cl3S C2S H2SB 109.4 . .
Cl4S C2S H2SB 109.4 . .
H2SA C2S H2SB 108.0 . .
Cl6S C3S Cl5S 110.93(11) . .
Cl6S C3S H3SA 109.5 . .
Cl5S C3S H3SA 109.5 . .
Cl6S C3S H3SB 109.5 . .
Cl5S C3S H3SB 109.5 . .
H3SA C3S H3SB 108.0 . .
Cl8B C4S Cl7B 109.0(4) . .
Cl7B C4S Cl8A 111.0(3) . .
Cl8B C4S Cl7A 111.8(3) . .
Cl8A C4S Cl7A 112.99(18) . .
Cl8B C4S H4S1 109.9 . .
Cl7B C4S H4S1 109.9 . .
Cl8A C4S H4S1 97.6 . .
Cl7A C4S H4S1 105.9 . .
Cl8B C4S H4S2 109.9 . .
Cl7B C4S H4S2 109.9 . .
Cl8A C4S H4S2 119.3 . .
Cl7A C4S H4S2 110.9 . .
H4S1 C4S H4S2 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O6 2.0205(12) .
Fe1 O2 2.0585(11) .
Fe1 N1 2.0741(14) .
Fe1 O4 2.0864(12) .
Fe1 O8 2.1544(12) .
Fe1 Fe2 2.8749(3) .
Fe2 O3 1.9977(12) .
Fe2 O7 2.0029(12) .
Fe2 O1 2.0746(11) 2_556
Fe2 O5 2.0872(12) .
Fe2 O1 2.2283(11) .
Fe3 O16 2.0154(11) .
Fe3 O12 2.0598(11) .
Fe3 N3 2.0627(14) .
Fe3 O18 2.0751(12) .
Fe3 O14 2.1843(12) .
Fe3 Fe4 2.8817(3) .
Fe4 O17 2.0000(11) .
Fe4 O13 2.0035(11) .
Fe4 O11 2.0756(11) 2_445
Fe4 O15 2.1005(12) .
Fe4 O11 2.2296(11) .
N1 C3 1.335(2) .
N1 N2 1.362(2) .
N2 C1 1.339(2) .
N2 H2N 0.868(15) .
N3 C6 1.335(2) .
N3 N4 1.366(2) .
N4 C8 1.340(2) .
N4 H4N 0.894(15) .
O1 C21 1.2798(19) .
O1 Fe2 2.0747(11) 2_556
O2 C21 1.2466(19) .
O3 C41 1.266(2) .
O4 C41 1.253(2) .
O5 C61 1.258(2) .
O6 C61 1.262(2) .
O7 C81 1.2677(19) .
O8 C81 1.252(2) .
O11 C101 1.2798(18) .
O11 Fe4 2.0757(11) 2_445
O12 C101 1.2453(19) .
O13 C131 1.2668(19) .
O14 C131 1.251(2) .
O15 C151 1.254(2) .
O16 C151 1.265(2) .
O17 C171 1.265(2) .
O18 C171 1.253(2) .
C1 C2 1.375(3) .
C1 C4 1.497(3) .
C2 C3 1.401(2) .
C2 H2 0.9500 .
C3 C5 1.488(3) .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C4 H4D 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.397(3) .
C6 C9 1.493(3) .
C7 C8 1.367(3) .
C7 H7A 0.9500 .
C8 C10 1.493(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C21 C22 1.505(2) .
C22 C23 1.391(2) .
C22 C27 1.401(2) .
C23 C24 1.386(2) .
C23 H23A 0.9500 .
C24 C25 1.382(3) .
C24 H24A 0.9500 .
C25 C26 1.382(3) .
C25 H25A 0.9500 .
C26 C27 1.402(2) .
C26 H26A 0.9500 .
C27 C28 1.482(3) .
C28 C29 1.399(2) .
C28 C33 1.401(3) .
C29 C30 1.381(3) .
C29 H29A 0.9500 .
C30 C31 1.389(3) .
C30 H30A 0.9500 .
C31 C32 1.384(3) .
C31 H31A 0.9500 .
C32 C33 1.385(3) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C41 C42 1.500(2) .
C42 C43 1.395(2) .
C42 C47 1.404(2) .
C43 C44 1.385(3) .
C43 H43A 0.9500 .
C44 C45 1.387(3) .
C44 H44A 0.9500 .
C45 C46 1.383(3) .
C45 H45A 0.9500 .
C46 C47 1.399(2) .
C46 H46A 0.9500 .
C47 C48 1.488(2) .
C48 C49 1.394(3) .
C48 C53 1.399(2) .
C49 C50 1.387(3) .
C49 H49A 0.9500 .
C50 C51 1.379(3) .
C50 H50A 0.9500 .
C51 C52 1.388(3) .
C51 H51A 0.9500 .
C52 C53 1.383(3) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C61 C62 1.497(2) .
C62 C63 1.389(2) .
C62 C67 1.404(2) .
C63 C64 1.389(3) .
C63 H63A 0.9500 .
C64 C65 1.380(3) .
C64 H64A 0.9500 .
C65 C66 1.379(3) .
C65 H65A 0.9500 .
C66 C67 1.392(2) .
C66 H66A 0.9500 .
C67 C68 1.486(2) .
C68 C69 1.392(2) .
C68 C73 1.393(3) .
C69 C70 1.387(3) .
C69 H69A 0.9500 .
C70 C71 1.377(3) .
C70 H70A 0.9500 .
C71 C72 1.383(3) .
C71 H71A 0.9500 .
C72 C73 1.386(3) .
C72 H72A 0.9500 .
C73 H73A 0.9500 .
C81 C82 1.501(2) .
C82 C83 1.393(2) .
C82 C87 1.403(2) .
C83 C84 1.385(3) .
C83 H83A 0.9500 .
C84 C85 1.382(3) .
C84 H84A 0.9500 .
C85 C86 1.385(3) .
C85 H85A 0.9500 .
C86 C87 1.396(2) .
C86 H86A 0.9500 .
C87 C88 1.484(2) .
C88 C89 1.393(2) .
C88 C93 1.397(2) .
C89 C90 1.391(3) .
C89 H89A 0.9500 .
C90 C91 1.379(3) .
C90 H90A 0.9500 .
C91 C92 1.391(3) .
C91 H91A 0.9500 .
C92 C93 1.378(3) .
C92 H92A 0.9500 .
C93 H93A 0.9500 .
C101 C102 1.502(2) .
C102 C103 1.387(2) .
C102 C107 1.403(2) .
C103 C104 1.387(2) .
C103 H10D 0.9500 .
C104 C105 1.379(3) .
C104 H10E 0.9500 .
C105 C106 1.380(3) .
C105 H10F 0.9500 .
C106 C107 1.399(2) .
C106 H10G 0.9500 .
C107 C108 1.483(2) .
C108 C113 1.396(2) .
C108 C109 1.400(2) .
C109 C110 1.384(3) .
C109 H10H 0.9500 .
C110 C111 1.385(3) .
C110 H11A 0.9500 .
C111 C112 1.386(3) .
C111 H11B 0.9500 .
C112 C113 1.385(3) .
C112 H11C 0.9500 .
C113 H11D 0.9500 .
C131 C132 1.510(2) .
C132 C133 1.397(2) .
C132 C137 1.402(2) .
C133 C134 1.388(3) .
C133 H13A 0.9500 .
C134 C135 1.380(3) .
C134 H13B 0.9500 .
C135 C136 1.387(3) .
C135 H13C 0.9500 .
C136 C137 1.398(2) .
C136 H13D 0.9500 .
C137 C138 1.487(2) .
C138 C139 1.391(3) .
C138 C143 1.392(3) .
C139 C140 1.388(3) .
C139 H13E 0.9500 .
C140 C141 1.379(3) .
C140 H14A 0.9500 .
C141 C142 1.382(3) .
C141 H14B 0.9500 .
C142 C143 1.384(3) .
C142 H14C 0.9500 .
C143 H14D 0.9500 .
C151 C152 1.497(2) .
C152 C153 1.389(2) .
C152 C157 1.401(2) .
C153 C154 1.388(3) .
C153 H15A 0.9500 .
C154 C155 1.378(3) .
C154 H15B 0.9500 .
C155 C156 1.386(3) .
C155 H15C 0.9500 .
C156 C157 1.396(2) .
C156 H15D 0.9500 .
C157 C158 1.485(3) .
C158 C163 1.389(3) .
C158 C159 1.394(3) .
C159 C160 1.389(3) .
C159 H15E 0.9500 .
C160 C161 1.372(4) .
C160 H16A 0.9500 .
C161 C162 1.385(4) .
C161 H16B 0.9500 .
C162 C163 1.385(3) .
C162 H16C 0.9500 .
C163 H16D 0.9500 .
C171 C172 1.501(2) .
C172 C173 1.389(3) .
C172 C177 1.404(2) .
C173 C174 1.386(3) .
C173 H17A 0.9500 .
C174 C175 1.386(3) .
C174 H17B 0.9500 .
C175 C176 1.384(3) .
C175 H17C 0.9500 .
C176 C177 1.396(2) .
C176 H17D 0.9500 .
C177 C178 1.488(3) .
C178 C183 1.392(3) .
C178 C179 1.395(2) .
C179 C180 1.382(3) .
C179 H17E 0.9500 .
C180 C181 1.382(3) .
C180 H18A 0.9500 .
C181 C182 1.382(3) .
C181 H18B 0.9500 .
C182 C183 1.381(3) .
C182 H18C 0.9500 .
C183 H18D 0.9500 .
C1S Cl2S 1.742(3) .
C1S Cl1S 1.746(3) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S Cl3S 1.763(2) .
C2S Cl4S 1.764(2) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S Cl6S 1.760(2) .
C3S Cl5S 1.766(2) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S Cl8B 1.642(8) .
C4S Cl7B 1.713(9) .
C4S Cl8A 1.768(3) .
C4S Cl7A 1.792(4) .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
