#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:58:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179402 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/99/4329920.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_4329920
loop_
_publ_author_name
'E. Carolina Sañudo'
'Jorge Salinas Uber'
'Alba Pons Balagué'
'Olivier Roubeau'
'Guillem Aromí'
_publ_section_title
;
 Molecular [(Fe3)-(Fe3)] and [(Fe4)-(Fe4)] Coordination Cluster Pairs as
 Single or Composite Arrays
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8441
_journal_page_last               8446
_journal_paper_doi               10.1021/ic300995g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C142 H104 Fe8 N4 O42, C130 H96 Fe6 N2 O36, 8(C H Cl3), 4(H2 O)'
_chemical_formula_sum            'C280 H216 Cl24 Fe14 N6 O82'
_chemical_formula_weight         6609.29
_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                117.5220(10)
_cell_angle_beta                 93.717(2)
_cell_angle_gamma                91.867(2)
_cell_formula_units_Z            1
_cell_length_a                   20.151(2)
_cell_length_b                   20.915(2)
_cell_length_c                   22.034(3)
_cell_measurement_reflns_used    5700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.80
_cell_measurement_theta_min      3.76
_cell_volume                     8197.6(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  APEXII
_diffrn_measurement_method       '0.3 ° ω-scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78480
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32703
_diffrn_reflns_theta_full        22.63
_diffrn_reflns_theta_max         22.63
_diffrn_reflns_theta_min         3.60
_diffrn_source                   'Daresbury SRS station 16.2SMX'
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             3366
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1846
_refine_ls_number_reflns         15589
_refine_ls_number_restraints     380
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1715P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2591
_reflns_number_gt                9393
_reflns_number_total             15589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300995g_si_005.cif
_cod_data_source_block           cs1142
_cod_original_cell_volume        8197.4(16)
_cod_database_code               4329920
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 0.39976(6) 0.31719(8) 0.88864(7) 0.0401(4) Uani 1 1 d . . .
Fe2 Fe 0.33953(6) 0.42997(8) 0.86597(7) 0.0411(4) Uani 1 1 d . . .
Fe3 Fe 0.26071(6) 0.37039(8) 0.96521(7) 0.0434(4) Uani 1 1 d . . .
Fe4 Fe 0.43282(6) 0.32983(8) 0.74387(7) 0.0453(4) Uani 1 1 d . A .
Fe5 Fe 0.76521(6) 0.94012(8) 0.84600(7) 0.0418(4) Uani 1 1 d . . .
Fe6 Fe 0.85272(6) 1.02585(8) 0.77423(7) 0.0422(4) Uani 1 1 d . . .
Fe7 Fe 0.77641(6) 0.86650(8) 0.67884(7) 0.0432(4) Uani 1 1 d . . .
N1 N 0.4861(4) 0.3901(4) 0.9624(4) 0.039(2) Uani 1 1 d . . .
N2 N 0.5867(4) 0.4821(4) 1.0555(4) 0.039(2) Uani 1 1 d . . .
N3 N 0.7474(4) 0.7701(5) 0.5778(4) 0.055(2) Uani 1 1 d . . .
C1 C 0.4564(6) 0.1760(7) 0.5127(6) 0.070(3) Uani 1 1 d U . .
C2 C 0.4568(6) 0.1273(7) 0.4428(6) 0.081(3) Uani 1 1 d U . .
H2A H 0.4185 0.0960 0.4184 0.097 Uiso 1 1 calc R . .
C3 C 0.5128(6) 0.1247(8) 0.4095(6) 0.083(4) Uani 1 1 d U . .
H3A H 0.5121 0.0930 0.3617 0.100 Uiso 1 1 calc R . .
C4 C 0.5691(6) 0.1667(7) 0.4437(6) 0.072(3) Uani 1 1 d U . .
H4A H 0.6075 0.1634 0.4199 0.087 Uiso 1 1 calc R . .
C5 C 0.5709(6) 0.2140(7) 0.5127(6) 0.071(3) Uani 1 1 d U . .
H5A H 0.6104 0.2435 0.5360 0.085 Uiso 1 1 calc R . .
C6 C 0.5147(5) 0.2192(6) 0.5495(5) 0.055(3) Uani 1 1 d U . .
C7 C 0.5150(6) 0.2688(6) 0.6245(5) 0.053(3) Uani 1 1 d . . .
C8 C 0.5753(5) 0.2862(5) 0.6661(5) 0.040(2) Uani 1 1 d . . .
H8A H 0.6152 0.2708 0.6445 0.048 Uiso 1 1 calc R . .
C9 C 0.5793(5) 0.3253(6) 0.7380(5) 0.048(3) Uani 1 1 d . . .
C10 C 0.6467(5) 0.3396(6) 0.7749(5) 0.048(3) Uani 1 1 d . . .
C11 C 0.6876(5) 0.2809(6) 0.7614(5) 0.056(3) Uani 1 1 d . . .
H11A H 0.6709 0.2332 0.7295 0.067 Uiso 1 1 calc R . .
C12 C 0.7517(5) 0.2924(6) 0.7940(5) 0.057(3) Uani 1 1 d . . .
H12A H 0.7789 0.2533 0.7855 0.068 Uiso 1 1 calc R . .
C13 C 0.7748(5) 0.3650(6) 0.8407(5) 0.047(3) Uani 1 1 d . . .
H13A H 0.8188 0.3742 0.8626 0.056 Uiso 1 1 calc R . .
C14 C 0.7359(5) 0.4224(6) 0.8553(5) 0.046(3) Uani 1 1 d . . .
C15 C 0.6702(5) 0.4087(6) 0.8219(5) 0.046(3) Uani 1 1 d . . .
C16 C 0.6346(8) 0.5018(9) 0.7998(9) 0.120(5) Uani 1 1 d U . .
H16A H 0.6039 0.5406 0.8153 0.180 Uiso 1 1 calc R . .
H16B H 0.6228 0.4683 0.7511 0.180 Uiso 1 1 calc R . .
H16C H 0.6803 0.5227 0.8061 0.180 Uiso 1 1 calc R . .
C17 C 0.7620(5) 0.4976(5) 0.9067(5) 0.039(2) Uani 1 1 d . . .
C18 C 0.8216(4) 0.5219(6) 0.8979(5) 0.038(2) Uani 1 1 d . . .
H18A H 0.8452 0.4894 0.8612 0.046 Uiso 1 1 calc R . .
C19 C 0.8510(5) 0.5916(6) 0.9389(5) 0.045(3) Uani 1 1 d . . .
C20 C 0.9119(5) 0.6189(7) 0.9214(5) 0.052(3) Uani 1 1 d . . .
C21 C 0.9532(5) 0.5706(7) 0.8754(6) 0.061(3) Uani 1 1 d . . .
H21A H 0.9445 0.5202 0.8595 0.073 Uiso 1 1 calc R . .
C22 C 1.0057(6) 0.5941(8) 0.8530(6) 0.080(4) Uani 1 1 d . . .
H22A H 1.0335 0.5605 0.8220 0.096 Uiso 1 1 calc R . .
C23 C 1.0181(6) 0.6691(8) 0.8765(7) 0.083(4) Uani 1 1 d . . .
H23A H 1.0535 0.6858 0.8598 0.099 Uiso 1 1 calc R . .
C24 C 0.9795(6) 0.7184(7) 0.9233(6) 0.062(3) Uani 1 1 d . . .
H24A H 0.9896 0.7687 0.9398 0.074 Uiso 1 1 calc R . .
C25 C 0.9265(5) 0.6952(7) 0.9461(5) 0.050(3) Uani 1 1 d . . .
C26 C 0.4760(5) 0.4293(5) 1.0282(5) 0.040(2) Uani 1 1 d . . .
H26A H 0.4336 0.4252 1.0432 0.048 Uiso 1 1 calc R . .
C27 C 0.5470(5) 0.3951(5) 0.9431(5) 0.039(2) Uani 1 1 d . . .
H27A H 0.5565 0.3649 0.8971 0.046 Uiso 1 1 calc R . .
C28 C 0.5255(5) 0.4752(5) 1.0747(5) 0.041(3) Uani 1 1 d . . .
H28A H 0.5169 0.5029 1.1214 0.050 Uiso 1 1 calc R . .
C29 C 0.5964(5) 0.4443(5) 0.9901(5) 0.038(2) Uani 1 1 d . . .
H29A H 0.6379 0.4507 0.9748 0.045 Uiso 1 1 calc R . .
C30 C 0.3658(5) 0.2973(5) 1.0103(5) 0.046(3) Uani 1 1 d . . .
C31 C 0.3928(6) 0.2775(7) 1.0639(6) 0.072(2) Uani 1 1 d U . .
C32 C 0.4515(6) 0.2503(8) 1.0583(6) 0.088(3) Uani 1 1 d U . .
H32A H 0.4766 0.2432 1.0209 0.106 Uiso 1 1 calc R . .
C33 C 0.4771(6) 0.2314(9) 1.1110(7) 0.097(3) Uani 1 1 d U . .
H33A H 0.5188 0.2105 1.1070 0.116 Uiso 1 1 calc R . .
C34 C 0.4440(6) 0.2426(9) 1.1632(7) 0.096(3) Uani 1 1 d U . .
H34A H 0.4642 0.2364 1.2002 0.115 Uiso 1 1 calc R . .
C35 C 0.3793(6) 0.2636(8) 1.1653(7) 0.091(3) Uani 1 1 d U . .
H35A H 0.3519 0.2639 1.1989 0.109 Uiso 1 1 calc R . .
C36 C 0.3557(6) 0.2844(8) 1.1161(6) 0.086(3) Uani 1 1 d U . .
H36A H 0.3133 0.3036 1.1191 0.103 Uiso 1 1 calc R . .
C37 C 0.2664(6) 0.2325(5) 0.8357(5) 0.045(3) Uani 1 1 d . . .
C38 C 0.2265(5) 0.1697(5) 0.7767(5) 0.049(3) Uani 1 1 d . . .
C39 C 0.1649(5) 0.1466(6) 0.7859(5) 0.049(3) Uani 1 1 d . . .
H39A H 0.1485 0.1685 0.8300 0.059 Uiso 1 1 calc R . .
C40 C 0.1273(6) 0.0922(7) 0.7315(6) 0.070(3) Uani 1 1 d . . .
H40A H 0.0851 0.0753 0.7374 0.084 Uiso 1 1 calc R . .
C41 C 0.1527(6) 0.0615(6) 0.6659(6) 0.072(4) Uani 1 1 d . . .
H41A H 0.1265 0.0242 0.6279 0.086 Uiso 1 1 calc R . .
C42 C 0.2123(6) 0.0837(6) 0.6560(5) 0.058(3) Uani 1 1 d . . .
H42A H 0.2274 0.0626 0.6113 0.069 Uiso 1 1 calc R . .
C43 C 0.2518(5) 0.1372(6) 0.7109(5) 0.053(3) Uani 1 1 d . . .
H43A H 0.2949 0.1521 0.7048 0.064 Uiso 1 1 calc R . .
C44 C 0.2133(5) 0.4792(7) 0.9267(5) 0.051(3) Uani 1 1 d . . .
C45 C 0.1679(5) 0.5416(6) 0.9593(5) 0.047(3) Uani 1 1 d . . .
C46 C 0.1846(5) 0.6093(7) 0.9658(6) 0.065(3) Uani 1 1 d . . .
H46A H 0.2247 0.6176 0.9493 0.078 Uiso 1 1 calc R . .
C47 C 0.1429(6) 0.6654(7) 0.9963(6) 0.069(3) Uani 1 1 d . . .
H47A H 0.1543 0.7114 0.9996 0.083 Uiso 1 1 calc R . .
C48 C 0.0860(6) 0.6543(7) 1.0214(6) 0.069(4) Uani 1 1 d . . .
H48A H 0.0577 0.6926 1.0423 0.083 Uiso 1 1 calc R . .
C49 C 0.0693(5) 0.5862(8) 1.0161(5) 0.065(4) Uani 1 1 d . . .
H49A H 0.0299 0.5789 1.0342 0.078 Uiso 1 1 calc R . .
C50 C 0.1098(5) 0.5290(6) 0.9845(5) 0.052(3) Uani 1 1 d . . .
H50A H 0.0982 0.4826 0.9804 0.063 Uiso 1 1 calc R . .
C51 C 0.4711(5) 0.2105(6) 0.7755(6) 0.052(3) Uani 1 1 d . . .
C52 C 0.5145(4) 0.1490(5) 0.7504(5) 0.043(3) Uani 1 1 d . . .
C53 C 0.5273(5) 0.1131(6) 0.6824(6) 0.063(3) Uani 1 1 d . . .
H53A H 0.5057 0.1261 0.6505 0.075 Uiso 1 1 calc R . .
C54 C 0.5702(6) 0.0591(6) 0.6596(6) 0.068(3) Uani 1 1 d . . .
H54A H 0.5812 0.0376 0.6133 0.082 Uiso 1 1 calc R . .
C55 C 0.5968(5) 0.0367(7) 0.7042(7) 0.069(4) Uani 1 1 d . . .
H55A H 0.6243 -0.0028 0.6881 0.083 Uiso 1 1 calc R . .
C56 C 0.5845(5) 0.0703(6) 0.7722(6) 0.060(3) Uani 1 1 d . . .
H56A H 0.6040 0.0543 0.8028 0.072 Uiso 1 1 calc R . .
C57 C 0.5445(5) 0.1263(6) 0.7958(6) 0.056(3) Uani 1 1 d . . .
H57A H 0.5369 0.1502 0.8431 0.067 Uiso 1 1 calc R . .
C58 C 0.2834(5) 0.3171(6) 0.7251(5) 0.042(3) Uani 1 1 d . . .
C59 C 0.2222(5) 0.2769(6) 0.6783(5) 0.047(3) Uani 1 1 d . . .
C60 C 0.1606(5) 0.2754(6) 0.7045(5) 0.050(3) Uani 1 1 d . . .
H60A H 0.1575 0.3004 0.7527 0.059 Uiso 1 1 calc R . .
C61 C 0.1049(5) 0.2384(5) 0.6614(5) 0.052(3) Uani 1 1 d . . .
H61A H 0.0637 0.2373 0.6797 0.063 Uiso 1 1 calc R . .
C62 C 0.1091(5) 0.2023(6) 0.5906(6) 0.061(3) Uani 1 1 d . . .
H62A H 0.0707 0.1775 0.5602 0.073 Uiso 1 1 calc R . .
C63 C 0.1705(5) 0.2030(6) 0.5645(6) 0.058(3) Uani 1 1 d . . .
H63A H 0.1735 0.1779 0.5163 0.069 Uiso 1 1 calc R . .
C64 C 0.2263(5) 0.2391(6) 0.6074(5) 0.048(3) Uani 1 1 d . . .
H64A H 0.2677 0.2385 0.5890 0.057 Uiso 1 1 calc R . .
C65 C 0.3968(6) 0.4782(7) 0.7687(7) 0.069(3) Uani 1 1 d U A .
C66 C 0.3966(5) 0.5317(5) 0.7436(5) 0.093(2) Uani 1 1 d GU . .
C67 C 0.3642(5) 0.5948(5) 0.7774(5) 0.104(3) Uani 0.50 1 d PGU A 1
H67A H 0.3470 0.6061 0.8201 0.124 Uiso 0.50 1 calc PR A 1
C67B C 0.3763(5) 0.6074(5) 0.7869(4) 0.105(3) Uani 0.50 1 d PGU A 2
H67B H 0.3654 0.6210 0.8324 0.125 Uiso 0.50 1 calc PR A 2
C68 C 0.3571(5) 0.6414(5) 0.7488(6) 0.110(3) Uani 0.50 1 d PGU A 1
H68A H 0.3350 0.6845 0.7718 0.132 Uiso 0.50 1 calc PR A 1
C68B C 0.3730(6) 0.6585(4) 0.7623(6) 0.110(3) Uani 0.50 1 d PGU A 2
H68B H 0.3520 0.7021 0.7868 0.132 Uiso 0.50 1 calc PR A 2
C69 C 0.3824(6) 0.6248(6) 0.6864(6) 0.114(3) Uani 0.50 1 d PGU A 1
H69A H 0.3775 0.6566 0.6668 0.136 Uiso 0.50 1 calc PR A 1
C69B C 0.4010(6) 0.6443(5) 0.7012(6) 0.114(3) Uani 0.50 1 d PGU A 2
H69B H 0.3995 0.6787 0.6844 0.137 Uiso 0.50 1 calc PR A 2
C70 C 0.4147(6) 0.5617(6) 0.6526(4) 0.107(3) Uani 0.50 1 d PGU A 1
H70A H 0.4320 0.5504 0.6099 0.129 Uiso 0.50 1 calc PR A 1
C70B C 0.4314(6) 0.5792(6) 0.6646(5) 0.109(3) Uani 0.50 1 d PGU A 2
H70B H 0.4497 0.5695 0.6228 0.131 Uiso 0.50 1 calc PR A 2
C71 C 0.4219(5) 0.5152(4) 0.6812(5) 0.102(3) Uani 0.50 1 d PGU A 1
H71A H 0.4440 0.4721 0.6582 0.122 Uiso 0.50 1 calc PR A 1
C71B C 0.4347(5) 0.5283(5) 0.6900(5) 0.103(3) Uani 0.50 1 d PGU A 2
H71B H 0.4636 0.4903 0.6705 0.124 Uiso 0.50 1 calc PR A 2
C72 C 0.6116(5) 0.9435(7) 1.0050(6) 0.061(3) Uani 1 1 d . . .
C73 C 0.5641(5) 0.9465(7) 1.0478(6) 0.071(4) Uani 1 1 d . . .
H73A H 0.5219 0.9638 1.0437 0.086 Uiso 1 1 calc R . .
C74 C 0.5782(6) 0.9239(8) 1.0974(6) 0.078(4) Uani 1 1 d . . .
H74A H 0.5466 0.9290 1.1293 0.094 Uiso 1 1 calc R . .
C75 C 0.6381(6) 0.8940(6) 1.1008(6) 0.061(3) Uani 1 1 d . . .
H75A H 0.6452 0.8744 1.1317 0.074 Uiso 1 1 calc R . .
C76 C 0.6859(5) 0.8926(6) 1.0608(5) 0.055(3) Uani 1 1 d . . .
H76A H 0.7277 0.8755 1.0667 0.066 Uiso 1 1 calc R . .
C77 C 0.6762(5) 0.9162(6) 1.0091(5) 0.048(3) Uani 1 1 d . . .
C78 C 0.7290(5) 0.9165(5) 0.9664(5) 0.040(2) Uani 1 1 d . . .
C79 C 0.7944(5) 0.9017(5) 0.9774(5) 0.040(2) Uani 1 1 d . . .
H79A H 0.8026 0.8800 1.0065 0.048 Uiso 1 1 calc R . .
C80 C 0.8478(5) 0.9164(5) 0.9490(5) 0.040(2) Uani 1 1 d . . .
C81 C 0.9185(5) 0.9104(5) 0.9690(5) 0.042(3) Uani 1 1 d . . .
C82 C 0.9667(5) 0.9050(5) 0.9227(5) 0.041(3) Uani 1 1 d . . .
H82A H 0.9518 0.9027 0.8799 0.050 Uiso 1 1 calc R . .
C83 C 1.0324(5) 0.9028(5) 0.9368(5) 0.041(3) Uani 1 1 d . . .
H83A H 1.0630 0.8989 0.9043 0.049 Uiso 1 1 calc R . .
C84 C 1.0553(5) 0.9065(6) 1.0000(5) 0.050(3) Uani 1 1 d . . .
H84A H 1.1017 0.9061 1.0107 0.060 Uiso 1 1 calc R . .
C85 C 1.0108(4) 0.9105(5) 1.0469(4) 0.035(2) Uani 1 1 d . . .
C86 C 0.9424(4) 0.9111(5) 1.0313(5) 0.042(3) Uani 1 1 d . . .
C87 C 0.8991(7) 0.9813(6) 1.1387(6) 0.077(4) Uani 1 1 d . . .
H87A H 0.8666 0.9774 1.1682 0.116 Uiso 1 1 calc R . .
H87B H 0.8872 1.0190 1.1261 0.116 Uiso 1 1 calc R . .
H87C H 0.9437 0.9940 1.1634 0.116 Uiso 1 1 calc R . .
C88 C 1.0407(5) 0.9102(6) 1.1108(5) 0.047(3) Uani 1 1 d . . .
C89 C 1.0156(4) 0.8570(6) 1.1272(5) 0.048(3) Uani 1 1 d . . .
H89A H 0.9755 0.8296 1.1022 0.057 Uiso 1 1 calc R . .
C90 C 1.0461(4) 0.8412(6) 1.1789(5) 0.040(3) Uani 1 1 d . . .
C91 C 1.0275(4) 0.7797(6) 1.1881(5) 0.042(3) Uani 1 1 d . . .
C92 C 0.9692(5) 0.7351(6) 1.1520(5) 0.046(3) Uani 1 1 d . . .
H92A H 0.9402 0.7480 1.1244 0.055 Uiso 1 1 calc R . .
C93 C 0.9544(5) 0.6723(6) 1.1570(5) 0.054(3) Uani 1 1 d . . .
H93A H 0.9159 0.6419 1.1315 0.064 Uiso 1 1 calc R . .
C94 C 0.9949(6) 0.6537(7) 1.1984(6) 0.060(3) Uani 1 1 d . . .
H94A H 0.9846 0.6106 1.2013 0.072 Uiso 1 1 calc R . .
C95 C 1.0500(5) 0.6979(7) 1.2352(5) 0.055(3) Uani 1 1 d . . .
H95A H 1.0779 0.6853 1.2638 0.065 Uiso 1 1 calc R . .
C96 C 1.0658(5) 0.7616(6) 1.2314(5) 0.045(3) Uani 1 1 d . . .
C97 C 0.7885(5) 0.7841(6) 0.7543(7) 0.053(3) Uani 1 1 d . . .
C98 C 0.7991(5) 0.7114(7) 0.7517(6) 0.065(3) Uani 1 1 d . . .
C99 C 0.8165(8) 0.6525(8) 0.6951(8) 0.099(5) Uani 1 1 d . . .
H99A H 0.8223 0.6569 0.6547 0.118 Uiso 1 1 calc R . .
C100 C 0.8264(9) 0.5862(10) 0.6937(9) 0.120(5) Uani 1 1 d U . .
H10A H 0.8402 0.5467 0.6540 0.144 Uiso 1 1 calc R . .
C101 C 0.8151(8) 0.5797(9) 0.7529(9) 0.106(4) Uani 1 1 d U . .
H10B H 0.8182 0.5342 0.7523 0.127 Uiso 1 1 calc R . .
C102 C 0.8001(7) 0.6374(8) 0.8106(8) 0.089(4) Uani 1 1 d U . .
H10C H 0.7950 0.6328 0.8510 0.107 Uiso 1 1 calc R . .
C103 C 0.7918(5) 0.7039(7) 0.8114(6) 0.062(3) Uani 1 1 d . . .
H10D H 0.7812 0.7442 0.8522 0.074 Uiso 1 1 calc R . .
C104 C 0.6474(5) 0.8804(6) 0.7440(6) 0.048(3) Uani 1 1 d . . .
C105 C 0.5737(5) 0.8584(6) 0.7351(5) 0.048(3) Uani 1 1 d . . .
C106 C 0.5487(5) 0.7934(7) 0.6780(6) 0.065(3) Uani 1 1 d . . .
H10E H 0.5772 0.7645 0.6447 0.078 Uiso 1 1 calc R . .
C107 C 0.4812(6) 0.7724(8) 0.6714(6) 0.082(4) Uani 1 1 d U . .
H10F H 0.4638 0.7270 0.6353 0.098 Uiso 1 1 calc R . .
C108 C 0.4381(6) 0.8199(9) 0.7197(7) 0.087(4) Uani 1 1 d U . .
H10G H 0.3914 0.8078 0.7131 0.104 Uiso 1 1 calc R . .
C109 C 0.4636(5) 0.8810(7) 0.7736(6) 0.063(3) Uani 1 1 d . . .
H10H H 0.4347 0.9104 0.8061 0.075 Uiso 1 1 calc R . .
C110 C 0.5299(5) 0.9026(6) 0.7839(6) 0.053(3) Uani 1 1 d . . .
H11B H 0.5467 0.9464 0.8227 0.064 Uiso 1 1 calc R . .
C111 C 0.7530(5) 1.0947(6) 0.8761(5) 0.046(3) Uani 1 1 d . . .
C112 C 0.7079(5) 1.1533(7) 0.9113(5) 0.060(3) Uani 1 1 d U . .
C113 C 0.6590(6) 1.1428(7) 0.9491(6) 0.070(3) Uani 1 1 d U . .
H11C H 0.6551 1.0999 0.9538 0.084 Uiso 1 1 calc R . .
C114 C 0.6170(7) 1.1973(8) 0.9790(7) 0.087(3) Uani 1 1 d U . .
H11D H 0.5824 1.1908 1.0032 0.104 Uiso 1 1 calc R . .
C115 C 0.6234(7) 1.2625(8) 0.9749(7) 0.088(4) Uani 1 1 d U . .
H11E H 0.5948 1.3001 0.9973 0.106 Uiso 1 1 calc R . .
C116 C 0.6719(6) 1.2700(7) 0.9381(7) 0.077(4) Uani 1 1 d . . .
H11F H 0.6775 1.3140 0.9356 0.092 Uiso 1 1 calc R . .
C117 C 0.7114(5) 1.2179(7) 0.9056(6) 0.065(3) Uani 1 1 d . . .
H11G H 0.7428 1.2240 0.8780 0.078 Uiso 1 1 calc R . .
C118 C 0.7631(5) 0.9894(7) 0.6450(5) 0.041(3) Uani 1 1 d . . .
C119 C 0.7316(5) 1.0144(6) 0.5985(5) 0.047(3) Uani 1 1 d . . .
C120 C 0.6970(5) 0.9658(6) 0.5360(5) 0.053(3) Uani 1 1 d . . .
H12B H 0.6945 0.9155 0.5228 0.063 Uiso 1 1 calc R . .
C121 C 0.6657(5) 0.9905(8) 0.4922(6) 0.063(3) Uani 1 1 d . . .
H12C H 0.6436 0.9569 0.4491 0.076 Uiso 1 1 calc R . .
C122 C 0.6672(7) 1.0611(9) 0.5117(7) 0.082(4) Uani 1 1 d . . .
H12D H 0.6442 1.0777 0.4833 0.098 Uiso 1 1 calc R . .
C123 C 0.7022(7) 1.1110(8) 0.5734(7) 0.085(4) Uani 1 1 d . . .
H12E H 0.7037 1.1611 0.5863 0.103 Uiso 1 1 calc R . .
C124 C 0.7352(5) 1.0869(7) 0.6163(6) 0.060(3) Uani 1 1 d . . .
H12F H 0.7600 1.1206 0.6576 0.072 Uiso 1 1 calc R . .
C125 C 0.9196(5) 0.9028(6) 0.6659(5) 0.039(2) Uani 1 1 d . . .
C126 C 0.9801(5) 0.8720(6) 0.6364(5) 0.054(3) Uani 1 1 d . . .
C127 C 1.0422(6) 0.9062(7) 0.6699(7) 0.079(4) Uani 1 1 d . . .
H12G H 1.0445 0.9509 0.7109 0.095 Uiso 1 1 calc R . .
C128 C 1.1008(7) 0.8750(9) 0.6435(8) 0.106(5) Uani 1 1 d U . .
H12H H 1.1427 0.8981 0.6671 0.127 Uiso 1 1 calc R . .
C129 C 1.0983(7) 0.8107(9) 0.5834(8) 0.100(5) Uani 1 1 d U . .
H12I H 1.1388 0.7901 0.5664 0.119 Uiso 1 1 calc R . .
C130 C 1.0390(6) 0.7760(8) 0.5478(7) 0.087(4) Uani 1 1 d . . .
H13B H 1.0380 0.7321 0.5063 0.104 Uiso 1 1 calc R . .
C131 C 0.9791(6) 0.8067(7) 0.5738(6) 0.075(4) Uani 1 1 d . . .
H13C H 0.9376 0.7833 0.5492 0.090 Uiso 1 1 calc R . .
C132 C 0.6869(6) 0.7610(7) 0.5453(6) 0.076(3) Uani 1 1 d U . .
H13D H 0.6580 0.7994 0.5621 0.091 Uiso 1 1 calc R . .
C133 C 0.6650(7) 0.6954(8) 0.4865(6) 0.085(4) Uani 1 1 d U . .
H13E H 0.6214 0.6895 0.4646 0.102 Uiso 1 1 calc R . .
C134 C 0.7059(8) 0.6416(9) 0.4618(7) 0.096(4) Uani 1 1 d U . .
H13F H 0.6914 0.5978 0.4220 0.115 Uiso 1 1 calc R . .
C135 C 0.7684(7) 0.6494(8) 0.4936(7) 0.087(4) Uani 1 1 d U . .
H13G H 0.7974 0.6111 0.4770 0.104 Uiso 1 1 calc R . .
C136 C 0.7888(6) 0.7166(6) 0.5524(6) 0.062(3) Uani 1 1 d . . .
H13H H 0.8326 0.7238 0.5741 0.075 Uiso 1 1 calc R . .
C137 C 0.9089(6) 1.0635(7) 0.5791(6) 0.076(4) Uani 1 1 d . . .
H137 H 0.8751 1.0827 0.6134 0.091 Uiso 1 1 calc R . .
C138 C 0.2020(6) 0.5048(7) 0.7669(6) 0.077(4) Uani 1 1 d . . .
H138 H 0.2396 0.5086 0.8006 0.092 Uiso 1 1 calc R . .
C139 C 0.2607(9) 0.8644(11) 0.9185(10) 0.134(6) Uani 1 1 d U . .
H139 H 0.2702 0.8932 0.9695 0.161 Uiso 1 1 calc R . .
C140 C 0.2936(6) 0.9709(7) 0.7033(6) 0.084(4) Uani 1 1 d . . .
H140 H 0.2635 1.0111 0.7144 0.101 Uiso 1 1 calc R . .
O1 O 0.3989(4) 0.1775(5) 0.5425(4) 0.087(3) Uani 1 1 d . . .
H1 H 0.4041 0.2083 0.5841 0.130 Uiso 1 1 calc R . .
O2 O 0.4579(3) 0.2860(4) 0.6460(3) 0.0521(18) Uani 1 1 d . . .
O3 O 0.5312(3) 0.3499(4) 0.7731(3) 0.0485(18) Uani 1 1 d . . .
O4 O 0.6300(3) 0.4654(3) 0.8376(3) 0.0501(17) Uani 1 1 d . . .
O5 O 0.7235(3) 0.5320(3) 0.9534(3) 0.0499(18) Uani 1 1 d . . .
O6 O 0.8229(3) 0.6406(4) 0.9912(3) 0.0515(18) Uani 1 1 d . . .
O7 O 0.8920(3) 0.7453(4) 0.9911(4) 0.069(2) Uani 1 1 d . . .
H7 H 0.8610 0.7255 1.0016 0.104 Uiso 1 1 calc R . .
O8 O 0.3996(3) 0.2843(3) 0.9606(3) 0.0454(17) Uani 1 1 d . . .
O9 O 0.3098(3) 0.3268(4) 1.0194(3) 0.0499(18) Uani 1 1 d . . .
O10 O 0.3277(3) 0.2410(3) 0.8288(3) 0.0459(17) Uani 1 1 d . . .
O11 O 0.2351(3) 0.2724(3) 0.8864(3) 0.0465(17) Uani 1 1 d . . .
O12 O 0.2674(3) 0.4969(3) 0.9083(3) 0.0440(16) Uani 1 1 d . . .
O13 O 0.1990(3) 0.4200(3) 0.9248(3) 0.0499(17) Uani 1 1 d . . .
O14 O 0.3357(3) 0.3882(3) 0.9291(3) 0.0369(15) Uani 1 1 d . . .
O15 O 0.4122(3) 0.3673(3) 0.8340(3) 0.0419(16) Uani 1 1 d . . .
O16 O 0.4664(3) 0.2459(3) 0.8404(3) 0.0419(16) Uani 1 1 d . . .
O17 O 0.4420(3) 0.2285(4) 0.7326(3) 0.0511(18) Uani 1 1 d . . .
O18 O 0.2743(3) 0.3605(3) 0.7873(3) 0.0456(17) Uani 1 1 d . . .
O19 O 0.3379(3) 0.3034(4) 0.7003(3) 0.0526(19) Uani 1 1 d . . .
O20 O 0.3571(3) 0.4854(4) 0.8127(3) 0.0485(17) Uani 1 1 d . . .
O21 O 0.4321(3) 0.4269(4) 0.7407(3) 0.0519(18) Uani 1 1 d . . .
O22 O 0.5966(3) 0.9659(4) 0.9575(4) 0.072(2) Uani 1 1 d . . .
H22 H 0.6294 0.9617 0.9346 0.107 Uiso 1 1 calc R . .
O23 O 0.7121(3) 0.9372(3) 0.9210(3) 0.0429(16) Uani 1 1 d . . .
O24 O 0.8425(3) 0.9405(4) 0.9046(3) 0.0464(17) Uani 1 1 d . . .
O25 O 0.8990(3) 0.9137(4) 1.0779(3) 0.0505(18) Uani 1 1 d . . .
O26 O 1.0904(3) 0.9556(3) 1.1422(3) 0.0430(16) Uani 1 1 d . . .
O27 O 1.0957(3) 0.8858(4) 1.2212(3) 0.0464(17) Uani 1 1 d . . .
O28 O 1.1204(3) 0.8027(4) 1.2715(3) 0.0507(18) Uani 1 1 d . . .
H28 H 1.1263 0.8392 1.2653 0.076 Uiso 1 1 calc R . .
O29 O 0.8027(3) 0.9417(3) 0.7677(3) 0.0429(16) Uani 1 1 d . . .
O30 O 0.7622(3) 0.8314(3) 0.8046(3) 0.0483(17) Uani 1 1 d . . .
O31 O 0.8062(3) 0.7887(4) 0.7010(3) 0.0514(18) Uani 1 1 d . . .
O32 O 0.6692(3) 0.9305(4) 0.8029(3) 0.0459(17) Uani 1 1 d . . .
O33 O 0.6811(3) 0.8491(4) 0.6941(3) 0.0501(18) Uani 1 1 d . . .
O34 O 0.7564(3) 1.0468(4) 0.8967(3) 0.0514(18) Uani 1 1 d . . .
O35 O 0.7855(3) 1.0970(3) 0.8295(3) 0.0459(17) Uani 1 1 d . . .
O36 O 0.8068(3) 1.0287(3) 0.6900(3) 0.0419(16) Uani 1 1 d . . .
O37 O 0.7416(3) 0.9262(4) 0.6353(3) 0.0483(17) Uani 1 1 d . . .
O38 O 0.9235(3) 0.9648(4) 0.7161(3) 0.0536(18) Uani 1 1 d . . .
O39 O 0.8650(3) 0.8651(3) 0.6394(3) 0.0468(17) Uani 1 1 d . . .
Cl1 Cl 0.98724(15) 1.0784(2) 0.62284(17) 0.0886(11) Uani 1 1 d . . .
Cl2 Cl 0.88762(17) 0.9729(2) 0.52493(18) 0.1036(13) Uani 1 1 d . . .
Cl3 Cl 0.9078(2) 1.1120(3) 0.5303(2) 0.1324(15) Uani 1 1 d . . .
Cl4 Cl 0.13598(16) 0.4588(2) 0.77638(18) 0.0880(10) Uani 1 1 d . . .
Cl5 Cl 0.22924(19) 0.4593(2) 0.68351(18) 0.1058(12) Uani 1 1 d . . .
Cl6 Cl 0.1830(2) 0.5940(2) 0.7848(2) 0.1123(13) Uani 1 1 d . . .
Cl7 Cl 0.2251(3) 0.7791(3) 0.9036(3) 0.183(2) Uani 1 1 d . . .
Cl8 Cl 0.2121(3) 0.9081(3) 0.8968(4) 0.174(2) Uani 1 1 d . . .
Cl9 Cl 0.3389(2) 0.8557(3) 0.8848(3) 0.155(2) Uani 1 1 d . . .
Cl10 Cl 0.37466(16) 1.0060(2) 0.7102(2) 0.0991(12) Uani 1 1 d . . .
Cl11 Cl 0.28416(19) 0.9378(2) 0.7626(2) 0.1115(13) Uani 1 1 d . . .
Cl12 Cl 0.26935(19) 0.9046(3) 0.6200(2) 0.1295(17) Uani 1 1 d . . .
O1W O 0.0639(5) 0.3631(5) 0.5990(5) 0.111(3) Uani 1 1 d U . .
O2W O -0.0296(4) 0.7783(5) 0.7374(5) 0.108(3) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0041
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0076
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Fe Fe 0.2037 1.0158
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cl Cl 0.1433 0.1944
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
O14 Fe1 O15 82.8(2) . .
O14 Fe1 O8 94.6(3) . .
O15 Fe1 O8 167.3(3) . .
O14 Fe1 O16 175.2(3) . .
O15 Fe1 O16 92.6(3) . .
O8 Fe1 O16 90.2(3) . .
O14 Fe1 O10 91.9(2) . .
O15 Fe1 O10 100.6(3) . .
O8 Fe1 O10 91.8(3) . .
O16 Fe1 O10 87.9(3) . .
O14 Fe1 N1 93.4(3) . .
O15 Fe1 N1 87.7(3) . .
O8 Fe1 N1 80.1(3) . .
O16 Fe1 N1 87.5(3) . .
O10 Fe1 N1 170.6(3) . .
O14 Fe1 Fe2 41.85(17) . .
O15 Fe1 Fe2 41.38(17) . .
O8 Fe1 Fe2 136.18(19) . .
O16 Fe1 Fe2 133.40(19) . .
O10 Fe1 Fe2 93.61(19) . .
N1 Fe1 Fe2 95.49(19) . .
O15 Fe2 O14 82.2(2) . .
O15 Fe2 O12 174.5(3) . .
O14 Fe2 O12 93.5(3) . .
O15 Fe2 O18 93.0(2) . .
O14 Fe2 O18 100.7(3) . .
O12 Fe2 O18 91.2(2) . .
O15 Fe2 O20 96.1(3) . .
O14 Fe2 O20 169.7(3) . .
O12 Fe2 O20 87.5(3) . .
O18 Fe2 O20 89.6(3) . .
O15 Fe2 N2 89.0(3) . 2_667
O14 Fe2 N2 88.4(3) . 2_667
O12 Fe2 N2 87.3(3) . 2_667
O18 Fe2 N2 170.8(3) . 2_667
O20 Fe2 N2 81.3(3) . 2_667
O15 Fe2 Fe1 41.61(18) . .
O14 Fe2 Fe1 41.06(17) . .
O12 Fe2 Fe1 134.4(2) . .
O18 Fe2 Fe1 94.41(19) . .
O20 Fe2 Fe1 137.67(19) . .
N2 Fe2 Fe1 93.06(19) 2_667 .
O14 Fe3 O5 90.2(3) . 2_667
O14 Fe3 O11 95.6(3) . .
O5 Fe3 O11 174.0(3) 2_667 .
O14 Fe3 O9 95.6(3) . .
O5 Fe3 O9 89.6(3) 2_667 .
O11 Fe3 O9 91.6(3) . .
O14 Fe3 O6 175.5(3) . 2_667
O5 Fe3 O6 85.9(3) 2_667 2_667
O11 Fe3 O6 88.3(3) . 2_667
O9 Fe3 O6 86.6(3) . 2_667
O14 Fe3 O13 93.9(3) . .
O5 Fe3 O13 85.3(3) 2_667 .
O11 Fe3 O13 92.5(3) . .
O9 Fe3 O13 169.2(3) . .
O6 Fe3 O13 83.5(3) 2_667 .
O15 Fe4 O3 91.8(3) . .
O15 Fe4 O19 96.6(3) . .
O3 Fe4 O19 171.6(3) . .
O15 Fe4 O2 177.6(3) . .
O3 Fe4 O2 86.8(3) . .
O19 Fe4 O2 84.8(3) . .
O15 Fe4 O17 93.9(3) . .
O3 Fe4 O17 87.8(3) . .
O19 Fe4 O17 91.3(3) . .
O2 Fe4 O17 84.1(3) . .
O15 Fe4 O21 95.3(3) . .
O3 Fe4 O21 89.1(3) . .
O19 Fe4 O21 90.4(3) . .
O2 Fe4 O21 86.6(3) . .
O17 Fe4 O21 170.3(3) . .
O29 Fe5 O24 104.5(3) . .
O29 Fe5 O34 95.3(3) . .
O24 Fe5 O34 95.3(3) . .
O29 Fe5 O30 93.7(3) . .
O24 Fe5 O30 85.9(3) . .
O34 Fe5 O30 170.4(3) . .
O29 Fe5 O23 171.5(2) . .
O24 Fe5 O23 84.0(2) . .
O34 Fe5 O23 84.4(3) . .
O30 Fe5 O23 86.3(3) . .
O29 Fe5 O32 92.0(2) . .
O24 Fe5 O32 162.9(3) . .
O34 Fe5 O32 87.4(3) . .
O30 Fe5 O32 88.7(3) . .
O23 Fe5 O32 79.5(2) . .
O29 Fe6 O26 95.5(3) . 2_777
O29 Fe6 O38 92.4(3) . .
O26 Fe6 O38 89.3(3) 2_777 .
O29 Fe6 O27 178.6(3) . 2_777
O26 Fe6 O27 85.9(3) 2_777 2_777
O38 Fe6 O27 87.5(3) . 2_777
O29 Fe6 O36 98.6(3) . .
O26 Fe6 O36 165.9(3) 2_777 .
O38 Fe6 O36 90.3(3) . .
O27 Fe6 O36 80.0(3) 2_777 .
O29 Fe6 O35 94.4(3) . .
O26 Fe6 O35 92.6(3) 2_777 .
O38 Fe6 O35 172.8(3) . .
O27 Fe6 O35 85.7(3) 2_777 .
O36 Fe6 O35 86.1(2) . .
O29 Fe7 O31 94.0(3) . .
O29 Fe7 O37 98.8(3) . .
O31 Fe7 O37 167.1(3) . .
O29 Fe7 O33 97.7(3) . .
O31 Fe7 O33 91.5(3) . .
O37 Fe7 O33 87.5(3) . .
O29 Fe7 O39 96.5(3) . .
O31 Fe7 O39 88.3(3) . .
O37 Fe7 O39 89.6(3) . .
O33 Fe7 O39 165.8(3) . .
O29 Fe7 N3 174.5(3) . .
O31 Fe7 N3 80.5(3) . .
O37 Fe7 N3 86.6(3) . .
O33 Fe7 N3 81.7(3) . .
O39 Fe7 N3 84.3(3) . .
C26 N1 C27 118.2(8) . .
C26 N1 Fe1 118.4(6) . .
C27 N1 Fe1 123.4(6) . .
C29 N2 C28 117.8(8) . .
C29 N2 Fe2 123.7(6) . 2_667
C28 N2 Fe2 117.8(6) . 2_667
C132 N3 C136 119.0(10) . .
C132 N3 Fe7 121.2(8) . .
C136 N3 Fe7 119.5(7) . .
O1 C1 C2 117.4(11) . .
O1 C1 C6 122.9(9) . .
C2 C1 C6 119.7(11) . .
C3 C2 C1 119.9(12) . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C4 C3 C2 121.2(11) . .
C4 C3 H3A 119.4 . .
C2 C3 H3A 119.4 . .
C3 C4 C5 120.4(11) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C4 C5 C6 120.9(11) . .
C4 C5 H5A 119.6 . .
C6 C5 H5A 119.6 . .
C1 C6 C5 117.8(10) . .
C1 C6 C7 119.7(9) . .
C5 C6 C7 122.5(10) . .
O2 C7 C8 125.5(9) . .
O2 C7 C6 115.2(9) . .
C8 C7 C6 118.9(10) . .
C7 C8 C9 123.0(9) . .
C7 C8 H8A 118.5 . .
C9 C8 H8A 118.5 . .
O3 C9 C8 125.4(9) . .
O3 C9 C10 117.8(9) . .
C8 C9 C10 116.7(9) . .
C15 C10 C11 119.7(9) . .
C15 C10 C9 120.8(9) . .
C11 C10 C9 119.5(9) . .
C12 C11 C10 121.2(10) . .
C12 C11 H11A 119.4 . .
C10 C11 H11A 119.4 . .
C11 C12 C13 117.3(10) . .
C11 C12 H12A 121.4 . .
C13 C12 H12A 121.4 . .
C14 C13 C12 122.6(9) . .
C14 C13 H13A 118.7 . .
C12 C13 H13A 118.7 . .
C13 C14 C15 118.7(10) . .
C13 C14 C17 120.3(9) . .
C15 C14 C17 121.0(10) . .
C10 C15 O4 120.1(9) . .
C10 C15 C14 120.5(10) . .
O4 C15 C14 119.3(10) . .
O4 C16 H16A 109.5 . .
O4 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O4 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O5 C17 C18 127.5(9) . .
O5 C17 C14 115.1(8) . .
C18 C17 C14 117.4(9) . .
C17 C18 C19 124.4(9) . .
C17 C18 H18A 117.8 . .
C19 C18 H18A 117.8 . .
O6 C19 C18 122.8(9) . .
O6 C19 C20 114.5(10) . .
C18 C19 C20 122.3(10) . .
C21 C20 C25 118.6(9) . .
C21 C20 C19 120.2(11) . .
C25 C20 C19 121.0(10) . .
C22 C21 C20 121.6(12) . .
C22 C21 H21A 119.2 . .
C20 C21 H21A 119.2 . .
C21 C22 C23 118.9(12) . .
C21 C22 H22A 120.5 . .
C23 C22 H22A 120.5 . .
C24 C23 C22 121.0(11) . .
C24 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
C25 C24 C23 120.4(12) . .
C25 C24 H24A 119.8 . .
C23 C24 H24A 119.8 . .
O7 C25 C24 117.1(11) . .
O7 C25 C20 123.4(9) . .
C24 C25 C20 119.5(10) . .
N1 C26 C28 121.1(9) . .
N1 C26 H26A 119.4 . .
C28 C26 H26A 119.4 . .
N1 C27 C29 120.2(8) . .
N1 C27 H27A 119.9 . .
C29 C27 H27A 119.9 . .
N2 C28 C26 121.2(9) . .
N2 C28 H28A 119.4 . .
C26 C28 H28A 119.4 . .
N2 C29 C27 121.2(8) . .
N2 C29 H29A 119.4 . .
C27 C29 H29A 119.4 . .
O8 C30 O9 125.4(9) . .
O8 C30 C31 117.6(9) . .
O9 C30 C31 117.1(9) . .
C32 C31 C36 120.5(11) . .
C32 C31 C30 119.1(10) . .
C36 C31 C30 120.4(10) . .
C31 C32 C33 118.4(11) . .
C31 C32 H32A 120.8 . .
C33 C32 H32A 120.8 . .
C34 C33 C32 121.3(12) . .
C34 C33 H33A 119.4 . .
C32 C33 H33A 119.4 . .
C33 C34 C35 120.3(13) . .
C33 C34 H34A 119.9 . .
C35 C34 H34A 119.9 . .
C34 C35 C36 117.7(11) . .
C34 C35 H35A 121.1 . .
C36 C35 H35A 121.1 . .
C31 C36 C35 121.1(11) . .
C31 C36 H36A 119.5 . .
C35 C36 H36A 119.5 . .
O11 C37 O10 126.6(9) . .
O11 C37 C38 116.8(9) . .
O10 C37 C38 116.6(9) . .
C39 C38 C43 120.7(9) . .
C39 C38 C37 120.1(9) . .
C43 C38 C37 119.2(10) . .
C40 C39 C38 119.9(10) . .
C40 C39 H39A 120.0 . .
C38 C39 H39A 120.0 . .
C39 C40 C41 118.7(11) . .
C39 C40 H40A 120.7 . .
C41 C40 H40A 120.7 . .
C42 C41 C40 122.1(11) . .
C42 C41 H41A 118.9 . .
C40 C41 H41A 118.9 . .
C41 C42 C43 120.0(10) . .
C41 C42 H42A 120.0 . .
C43 C42 H42A 120.0 . .
C42 C43 C38 118.6(10) . .
C42 C43 H43A 120.7 . .
C38 C43 H43A 120.7 . .
O13 C44 O12 125.9(9) . .
O13 C44 C45 120.2(10) . .
O12 C44 C45 113.7(12) . .
C46 C45 C50 120.5(10) . .
C46 C45 C44 121.5(10) . .
C50 C45 C44 118.0(12) . .
C45 C46 C47 120.5(11) . .
C45 C46 H46A 119.8 . .
C47 C46 H46A 119.8 . .
C48 C47 C46 120.1(12) . .
C48 C47 H47A 120.0 . .
C46 C47 H47A 120.0 . .
C47 C48 C49 119.8(11) . .
C47 C48 H48A 120.1 . .
C49 C48 H48A 120.1 . .
C50 C49 C48 120.9(10) . .
C50 C49 H49A 119.5 . .
C48 C49 H49A 119.5 . .
C49 C50 C45 118.2(12) . .
C49 C50 H50A 120.9 . .
C45 C50 H50A 120.9 . .
O16 C51 O17 122.2(9) . .
O16 C51 C52 118.1(10) . .
O17 C51 C52 119.6(9) . .
C53 C52 C57 117.9(9) . .
C53 C52 C51 121.4(10) . .
C57 C52 C51 120.6(9) . .
C54 C53 C52 121.8(11) . .
C54 C53 H53A 119.1 . .
C52 C53 H53A 119.1 . .
C55 C54 C53 118.8(11) . .
C55 C54 H54A 120.6 . .
C53 C54 H54A 120.6 . .
C54 C55 C56 121.2(11) . .
C54 C55 H55A 119.4 . .
C56 C55 H55A 119.4 . .
C57 C56 C55 120.1(11) . .
C57 C56 H56A 120.0 . .
C55 C56 H56A 120.0 . .
C56 C57 C52 120.0(10) . .
C56 C57 H57A 120.0 . .
C52 C57 H57A 120.0 . .
O19 C58 O18 126.3(8) . .
O19 C58 C59 117.1(9) . .
O18 C58 C59 116.5(9) . .
C64 C59 C60 118.9(9) . .
C64 C59 C58 119.8(9) . .
C60 C59 C58 121.3(9) . .
C61 C60 C59 120.9(9) . .
C61 C60 H60A 119.5 . .
C59 C60 H60A 119.5 . .
C60 C61 C62 119.6(9) . .
C60 C61 H61A 120.2 . .
C62 C61 H61A 120.2 . .
C61 C62 C63 119.5(10) . .
C61 C62 H62A 120.3 . .
C63 C62 H62A 120.3 . .
C64 C63 C62 121.0(10) . .
C64 C63 H63A 119.5 . .
C62 C63 H63A 119.5 . .
C63 C64 C59 120.0(9) . .
C63 C64 H64A 120.0 . .
C59 C64 H64A 120.0 . .
O21 C65 O20 126.1(11) . .
O21 C65 C66 116.9(10) . .
O20 C65 C66 116.7(11) . .
C67 C66 C71 120.0 . .
C67 C66 C71B 115.4 . .
C67 C66 C65 120.2(8) . .
C71 C66 C65 119.3(8) . .
C71B C66 C65 123.9(8) . .
C71 C66 C67B 118.7 . .
C71B C66 C67B 111.1 . .
C65 C66 C67B 121.7(8) . .
C68 C67 C66 120.0 . .
C68 C67 H67A 120.0 . .
C66 C67 H67A 120.0 . .
C68B C67B C66 122.4 . .
C68B C67B H67B 118.8 . .
C66 C67B H67B 118.8 . .
C67 C68 C69 120.0 . .
C67 C68 H68A 120.0 . .
C69 C68 H68A 120.0 . .
C69B C68B C67B 119.2 . .
C69B C68B H68B 120.4 . .
C67B C68B H68B 120.4 . .
C70 C69 C68 120.0 . .
C70 C69 H69A 120.0 . .
C68 C69 H69A 120.0 . .
C68B C69B C70B 120.2 . .
C68B C69B H69B 119.9 . .
C70B C69B H69B 119.9 . .
C69 C70 C71 120.0 . .
C69 C70 H70A 120.0 . .
C71 C70 H70A 120.0 . .
C69B C70B C71B 120.1 . .
C69B C70B H70B 119.9 . .
C71B C70B H70B 119.9 . .
C70 C71 C66 120.0 . .
C70 C71 H71A 120.0 . .
C66 C71 H71A 120.0 . .
C70B C71B C66 122.8 . .
C70B C71B H71B 118.6 . .
C66 C71B H71B 118.6 . .
O22 C72 C73 118.2(10) . .
O22 C72 C77 120.1(9) . .
C73 C72 C77 121.7(11) . .
C72 C73 C74 119.4(10) . .
C72 C73 H73A 120.3 . .
C74 C73 H73A 120.3 . .
C75 C74 C73 120.6(10) . .
C75 C74 H74A 119.7 . .
C73 C74 H74A 119.7 . .
C76 C75 C74 120.7(11) . .
C76 C75 H75A 119.7 . .
C74 C75 H75A 119.7 . .
C75 C76 C77 122.2(10) . .
C75 C76 H76A 118.9 . .
C77 C76 H76A 118.9 . .
C76 C77 C72 115.1(9) . .
C76 C77 C78 122.5(9) . .
C72 C77 C78 122.4(9) . .
O23 C78 C79 121.8(8) . .
O23 C78 C77 115.2(8) . .
C79 C78 C77 122.8(9) . .
C80 C79 C78 124.2(9) . .
C80 C79 H79A 117.9 . .
C78 C79 H79A 117.9 . .
O24 C80 C79 123.8(8) . .
O24 C80 C81 112.4(8) . .
C79 C80 C81 123.7(9) . .
C86 C81 C82 116.7(8) . .
C86 C81 C80 125.4(9) . .
C82 C81 C80 117.8(8) . .
C83 C82 C81 123.0(9) . .
C83 C82 H82A 118.5 . .
C81 C82 H82A 118.5 . .
C82 C83 C84 119.3(9) . .
C82 C83 H83A 120.4 . .
C84 C83 H83A 120.4 . .
C85 C84 C83 120.6(8) . .
C85 C84 H84A 119.7 . .
C83 C84 H84A 119.7 . .
C84 C85 C86 119.9(8) . .
C84 C85 C88 115.7(8) . .
C86 C85 C88 124.4(9) . .
O25 C86 C85 119.0(8) . .
O25 C86 C81 120.6(8) . .
C85 C86 C81 120.4(8) . .
O25 C87 H87A 109.5 . .
O25 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
O25 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
O26 C88 C89 126.4(8) . .
O26 C88 C85 115.4(10) . .
C89 C88 C85 118.0(10) . .
C88 C89 C90 124.6(9) . .
C88 C89 H89A 117.7 . .
C90 C89 H89A 117.7 . .
O27 C90 C89 118.4(9) . .
O27 C90 C91 116.8(8) . .
C89 C90 C91 124.9(9) . .
C96 C91 C92 118.0(10) . .
C96 C91 C90 121.5(9) . .
C92 C91 C90 120.5(9) . .
C93 C92 C91 120.1(9) . .
C93 C92 H92A 119.9 . .
C91 C92 H92A 119.9 . .
C94 C93 C92 120.8(10) . .
C94 C93 H93A 119.6 . .
C92 C93 H93A 119.6 . .
C95 C94 C93 119.3(11) . .
C95 C94 H94A 120.4 . .
C93 C94 H94A 120.4 . .
C94 C95 C96 121.0(10) . .
C94 C95 H95A 119.5 . .
C96 C95 H95A 119.5 . .
O28 C96 C91 123.1(10) . .
O28 C96 C95 116.3(9) . .
C91 C96 C95 120.6(10) . .
O30 C97 O31 127.2(10) . .
O30 C97 C98 119.0(11) . .
O31 C97 C98 113.8(11) . .
C99 C98 C103 117.4(12) . .
C99 C98 C97 123.9(12) . .
C103 C98 C97 118.7(12) . .
C98 C99 C100 123.2(14) . .
C98 C99 H99A 118.4 . .
C100 C99 H99A 118.4 . .
C99 C100 C101 117.7(15) . .
C99 C100 H10A 121.1 . .
C101 C100 H10A 121.1 . .
C102 C101 C100 120.7(15) . .
C102 C101 H10B 119.6 . .
C100 C101 H10B 119.6 . .
C101 C102 C103 120.5(13) . .
C101 C102 H10C 119.8 . .
C103 C102 H10C 119.8 . .
C102 C103 C98 120.3(12) . .
C102 C103 H10D 119.9 . .
C98 C103 H10D 119.9 . .
O33 C104 O32 125.8(9) . .
O33 C104 C105 118.5(10) . .
O32 C104 C105 115.7(10) . .
C106 C105 C110 120.3(9) . .
C106 C105 C104 119.0(10) . .
C110 C105 C104 120.7(10) . .
C107 C106 C105 118.5(11) . .
C107 C106 H10E 120.7 . .
C105 C106 H10E 120.7 . .
C106 C107 C108 119.6(12) . .
C106 C107 H10F 120.2 . .
C108 C107 H10F 120.2 . .
C109 C108 C107 120.0(11) . .
C109 C108 H10G 120.0 . .
C107 C108 H10G 120.0 . .
C108 C109 C110 122.5(12) . .
C108 C109 H10H 118.8 . .
C110 C109 H10H 118.8 . .
C109 C110 C105 118.9(11) . .
C109 C110 H11B 120.6 . .
C105 C110 H11B 120.6 . .
O35 C111 O34 125.7(9) . .
O35 C111 C112 118.0(11) . .
O34 C111 C112 116.3(10) . .
C113 C112 C117 119.2(11) . .
C113 C112 C111 119.0(12) . .
C117 C112 C111 121.8(10) . .
C114 C113 C112 117.1(12) . .
C114 C113 H11C 121.5 . .
C112 C113 H11C 121.5 . .
C113 C114 C115 122.5(12) . .
C113 C114 H11D 118.7 . .
C115 C114 H11D 118.7 . .
C116 C115 C114 118.0(12) . .
C116 C115 H11E 121.0 . .
C114 C115 H11E 121.0 . .
C117 C116 C115 121.9(13) . .
C117 C116 H11F 119.1 . .
C115 C116 H11F 119.1 . .
C116 C117 C112 121.3(11) . .
C116 C117 H11G 119.4 . .
C112 C117 H11G 119.4 . .
O36 C118 O37 124.7(8) . .
O36 C118 C119 119.4(11) . .
O37 C118 C119 115.9(10) . .
C124 C119 C120 118.7(10) . .
C124 C119 C118 120.3(10) . .
C120 C119 C118 121.0(11) . .
C119 C120 C121 120.6(11) . .
C119 C120 H12B 119.7 . .
C121 C120 H12B 119.7 . .
C122 C121 C120 119.7(11) . .
C122 C121 H12C 120.1 . .
C120 C121 H12C 120.1 . .
C121 C122 C123 120.9(11) . .
C121 C122 H12D 119.6 . .
C123 C122 H12D 119.6 . .
C122 C123 C124 119.8(13) . .
C122 C123 H12E 120.1 . .
C124 C123 H12E 120.1 . .
C119 C124 C123 120.1(11) . .
C119 C124 H12F 120.0 . .
C123 C124 H12F 120.0 . .
O38 C125 O39 123.2(9) . .
O38 C125 C126 119.0(9) . .
O39 C125 C126 117.8(10) . .
C127 C126 C131 117.8(10) . .
C127 C126 C125 120.0(10) . .
C131 C126 C125 122.2(10) . .
C128 C127 C126 120.4(12) . .
C128 C127 H12G 119.8 . .
C126 C127 H12G 119.8 . .
C129 C128 C127 120.6(13) . .
C129 C128 H12H 119.7 . .
C127 C128 H12H 119.7 . .
C130 C129 C128 121.4(13) . .
C130 C129 H12I 119.3 . .
C128 C129 H12I 119.3 . .
C129 C130 C131 118.9(13) . .
C129 C130 H13B 120.5 . .
C131 C130 H13B 120.5 . .
C130 C131 C126 121.0(11) . .
C130 C131 H13C 119.5 . .
C126 C131 H13C 119.5 . .
N3 C132 C133 121.2(13) . .
N3 C132 H13D 119.4 . .
C133 C132 H13D 119.4 . .
C134 C133 C132 119.8(13) . .
C134 C133 H13E 120.1 . .
C132 C133 H13E 120.1 . .
C133 C134 C135 120.4(14) . .
C133 C134 H13F 119.8 . .
C135 C134 H13F 119.8 . .
C134 C135 C136 118.0(13) . .
C134 C135 H13G 121.0 . .
C136 C135 H13G 121.0 . .
N3 C136 C135 121.5(11) . .
N3 C136 H13H 119.2 . .
C135 C136 H13H 119.2 . .
Cl2 C137 Cl1 112.5(7) . .
Cl2 C137 Cl3 109.5(7) . .
Cl1 C137 Cl3 108.7(7) . .
Cl2 C137 H137 108.7 . .
Cl1 C137 H137 108.7 . .
Cl3 C137 H137 108.7 . .
Cl4 C138 Cl5 111.8(7) . .
Cl4 C138 Cl6 111.3(6) . .
Cl5 C138 Cl6 109.7(7) . .
Cl4 C138 H138 108.0 . .
Cl5 C138 H138 108.0 . .
Cl6 C138 H138 108.0 . .
Cl8 C139 Cl9 114.3(12) . .
Cl8 C139 Cl7 113.5(11) . .
Cl9 C139 Cl7 110.9(10) . .
Cl8 C139 H139 105.8 . .
Cl9 C139 H139 105.8 . .
Cl7 C139 H139 105.8 . .
Cl12 C140 Cl10 111.2(7) . .
Cl12 C140 Cl11 111.1(8) . .
Cl10 C140 Cl11 111.3(7) . .
Cl12 C140 H140 107.7 . .
Cl10 C140 H140 107.7 . .
Cl11 C140 H140 107.7 . .
C1 O1 H1 109.5 . .
C7 O2 Fe4 128.1(6) . .
C9 O3 Fe4 129.2(6) . .
C16 O4 C15 116.7(9) . .
C17 O5 Fe3 129.2(6) . 2_667
C19 O6 Fe3 129.2(6) . 2_667
C25 O7 H7 109.5 . .
C30 O8 Fe1 134.4(6) . .
C30 O9 Fe3 129.7(6) . .
C37 O10 Fe1 132.2(6) . .
C37 O11 Fe3 130.8(6) . .
C44 O12 Fe2 124.8(7) . .
C44 O13 Fe3 124.2(6) . .
Fe3 O14 Fe1 122.5(3) . .
Fe3 O14 Fe2 127.3(3) . .
Fe1 O14 Fe2 97.1(2) . .
Fe4 O15 Fe2 120.8(3) . .
Fe4 O15 Fe1 128.7(3) . .
Fe2 O15 Fe1 97.0(3) . .
C51 O16 Fe1 127.6(6) . .
C51 O17 Fe4 127.7(7) . .
C58 O18 Fe2 130.5(6) . .
C58 O19 Fe4 132.1(6) . .
C65 O20 Fe2 132.9(7) . .
C65 O21 Fe4 130.1(7) . .
C72 O22 H22 109.5 . .
C78 O23 Fe5 129.7(5) . .
C80 O24 Fe5 130.5(6) . .
C86 O25 C87 116.0(8) . .
C88 O26 Fe6 130.6(6) . 2_777
C90 O27 Fe6 133.2(6) . 2_777
C96 O28 H28 109.5 . .
Fe7 O29 Fe6 117.2(3) . .
Fe7 O29 Fe5 119.1(3) . .
Fe6 O29 Fe5 122.7(3) . .
C97 O30 Fe5 132.4(7) . .
C97 O31 Fe7 122.0(7) . .
C104 O32 Fe5 123.8(6) . .
C104 O33 Fe7 132.5(6) . .
C111 O34 Fe5 131.7(6) . .
C111 O35 Fe6 126.7(7) . .
C118 O36 Fe6 133.5(7) . .
C118 O37 Fe7 129.4(6) . .
C125 O38 Fe6 131.7(6) . .
C125 O39 Fe7 131.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O14 1.928(6) .
Fe1 O15 1.949(6) .
Fe1 O8 2.000(7) .
Fe1 O16 2.003(6) .
Fe1 O10 2.011(7) .
Fe1 N1 2.272(8) .
Fe1 Fe2 2.913(2) .
Fe2 O15 1.940(6) .
Fe2 O14 1.958(6) .
Fe2 O12 2.011(6) .
Fe2 O18 2.024(6) .
Fe2 O20 2.034(7) .
Fe2 N2 2.265(8) 2_667
Fe3 O14 1.857(6) .
Fe3 O5 1.996(7) 2_667
Fe3 O11 2.002(7) .
Fe3 O9 2.036(7) .
Fe3 O6 2.051(6) 2_667
Fe3 O13 2.053(7) .
Fe4 O15 1.850(6) .
Fe4 O3 2.012(6) .
Fe4 O19 2.022(6) .
Fe4 O2 2.023(6) .
Fe4 O17 2.033(7) .
Fe4 O21 2.064(7) .
Fe5 O29 1.942(6) .
Fe5 O24 1.954(6) .
Fe5 O34 2.001(8) .
Fe5 O30 2.018(7) .
Fe5 O23 2.049(6) .
Fe5 O32 2.060(6) .
Fe6 O29 1.940(6) .
Fe6 O26 1.973(6) 2_777
Fe6 O38 2.036(7) .
Fe6 O27 2.047(7) 2_777
Fe6 O36 2.048(6) .
Fe6 O35 2.049(7) .
Fe7 O29 1.885(6) .
Fe7 O31 2.000(7) .
Fe7 O37 2.014(7) .
Fe7 O33 2.021(7) .
Fe7 O39 2.030(7) .
Fe7 N3 2.229(8) .
N1 C26 1.330(11) .
N1 C27 1.343(11) .
N2 C29 1.316(11) .
N2 C28 1.354(11) .
N2 Fe2 2.265(8) 2_667
N3 C132 1.333(13) .
N3 C136 1.343(13) .
C1 O1 1.361(13) .
C1 C2 1.402(15) .
C1 C6 1.409(15) .
C2 C3 1.374(16) .
C2 H2A 0.9500 .
C3 C4 1.354(17) .
C3 H3A 0.9500 .
C4 C5 1.376(15) .
C4 H4A 0.9500 .
C5 C6 1.412(14) .
C5 H5A 0.9500 .
C6 C7 1.490(14) .
C7 O2 1.273(11) .
C7 C8 1.402(13) .
C8 C9 1.404(13) .
C8 H8A 0.9500 .
C9 O3 1.251(11) .
C9 C10 1.483(13) .
C10 C15 1.377(14) .
C10 C11 1.426(14) .
C11 C12 1.395(13) .
C11 H11A 0.9500 .
C12 C13 1.425(14) .
C12 H12A 0.9500 .
C13 C14 1.377(13) .
C13 H13A 0.9500 .
C14 C15 1.425(13) .
C14 C17 1.502(14) .
C15 O4 1.379(12) .
C16 O4 1.368(17) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 O5 1.278(10) .
C17 C18 1.349(13) .
C18 C19 1.396(14) .
C18 H18A 0.9500 .
C19 O6 1.316(11) .
C19 C20 1.484(14) .
C20 C21 1.399(14) .
C20 C25 1.440(15) .
C21 C22 1.366(16) .
C21 H21A 0.9500 .
C22 C23 1.415(17) .
C22 H22A 0.9500 .
C23 C24 1.380(15) .
C23 H23A 0.9500 .
C24 C25 1.376(15) .
C24 H24A 0.9500 .
C25 O7 1.320(12) .
C26 C28 1.366(13) .
C26 H26A 0.9500 .
C27 C29 1.392(12) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C30 O8 1.253(11) .
C30 O9 1.286(11) .
C30 C31 1.500(14) .
C31 C32 1.318(15) .
C31 C36 1.365(15) .
C32 C33 1.459(16) .
C32 H32A 0.9500 .
C33 C34 1.298(16) .
C33 H33A 0.9500 .
C34 C35 1.384(16) .
C34 H34A 0.9500 .
C35 C36 1.407(16) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 O11 1.266(11) .
C37 O10 1.272(11) .
C37 C38 1.510(14) .
C38 C39 1.379(13) .
C38 C43 1.426(13) .
C39 C40 1.367(14) .
C39 H39A 0.9500 .
C40 C41 1.422(16) .
C40 H40A 0.9500 .
C41 C42 1.340(15) .
C41 H41A 0.9500 .
C42 C43 1.385(14) .
C42 H42A 0.9500 .
C43 H43A 0.9500 .
C44 O13 1.243(13) .
C44 O12 1.289(12) .
C44 C45 1.534(14) .
C45 C46 1.382(15) .
C45 C50 1.397(14) .
C46 C47 1.394(15) .
C46 H46A 0.9500 .
C47 C48 1.363(16) .
C47 H47A 0.9500 .
C48 C49 1.403(16) .
C48 H48A 0.9500 .
C49 C50 1.396(15) .
C49 H49A 0.9500 .
C50 H50A 0.9500 .
C51 O16 1.284(11) .
C51 O17 1.285(12) .
C51 C52 1.483(14) .
C52 C53 1.377(13) .
C52 C57 1.405(14) .
C53 C54 1.368(15) .
C53 H53A 0.9500 .
C54 C55 1.359(16) .
C54 H54A 0.9500 .
C55 C56 1.373(15) .
C55 H55A 0.9500 .
C56 C57 1.359(14) .
C56 H56A 0.9500 .
C57 H57A 0.9500 .
C58 O19 1.241(11) .
C58 O18 1.277(11) .
C58 C59 1.502(13) .
C59 C64 1.397(13) .
C59 C60 1.408(13) .
C60 C61 1.375(13) .
C60 H60A 0.9500 .
C61 C62 1.394(14) .
C61 H61A 0.9500 .
C62 C63 1.398(14) .
C62 H62A 0.9500 .
C63 C64 1.370(13) .
C63 H63A 0.9500 .
C64 H64A 0.9500 .
C65 O21 1.238(13) .
C65 O20 1.255(13) .
C65 C66 1.460(14) .
C66 C67 1.3900 .
C66 C71 1.3900 .
C66 C71B 1.4269 .
C66 C67B 1.5098 .
C67 C68 1.3900 .
C67 H67A 0.9500 .
C67B C68B 1.4045 .
C67B H67B 0.9500 .
C68 C69 1.3900 .
C68 H68A 0.9500 .
C68B C69B 1.4001 .
C68B H68B 0.9500 .
C69 C70 1.3900 .
C69 H69A 0.9500 .
C69B C70B 1.4066 .
C69B H69B 0.9500 .
C70 C71 1.3900 .
C70 H70A 0.9500 .
C70B C71B 1.4150 .
C70B H70B 0.9500 .
C71 H71A 0.9500 .
C71B H71B 0.9500 .
C72 O22 1.353(12) .
C72 C73 1.369(14) .
C72 C77 1.452(14) .
C73 C74 1.395(16) .
C73 H73A 0.9500 .
C74 C75 1.389(15) .
C74 H74A 0.9500 .
C75 C76 1.339(14) .
C75 H75A 0.9500 .
C76 C77 1.441(14) .
C76 H76A 0.9500 .
C77 C78 1.467(13) .
C78 O23 1.291(11) .
C78 C79 1.397(13) .
C79 C80 1.373(13) .
C79 H79A 0.9500 .
C80 O24 1.293(11) .
C80 C81 1.490(13) .
C81 C86 1.420(13) .
C81 C82 1.423(13) .
C82 C83 1.348(12) .
C82 H82A 0.9500 .
C83 C84 1.405(13) .
C83 H83A 0.9500 .
C84 C85 1.388(13) .
C84 H84A 0.9500 .
C85 C86 1.400(12) .
C85 C88 1.498(13) .
C86 O25 1.373(10) .
C87 O25 1.430(12) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 O26 1.275(12) .
C88 C89 1.409(14) .
C89 C90 1.432(13) .
C89 H89A 0.9500 .
C90 O27 1.324(11) .
C90 C91 1.435(13) .
C91 C96 1.381(13) .
C91 C92 1.416(14) .
C92 C93 1.391(14) .
C92 H92A 0.9500 .
C93 C94 1.381(15) .
C93 H93A 0.9500 .
C94 C95 1.367(15) .
C94 H94A 0.9500 .
C95 C96 1.401(14) .
C95 H95A 0.9500 .
C96 O28 1.358(11) .
C97 O30 1.258(13) .
C97 O31 1.293(13) .
C97 C98 1.519(16) .
C98 C99 1.364(16) .
C98 C103 1.409(16) .
C99 C100 1.393(19) .
C99 H99A 0.9500 .
C100 C101 1.40(2) .
C100 H10A 0.9500 .
C101 C102 1.349(19) .
C101 H10B 0.9500 .
C102 C103 1.400(17) .
C102 H10C 0.9500 .
C103 H10D 0.9500 .
C104 O33 1.249(12) .
C104 O32 1.270(12) .
C104 C105 1.514(14) .
C105 C106 1.405(15) .
C105 C110 1.431(14) .
C106 C107 1.392(15) .
C106 H10E 0.9500 .
C107 C108 1.440(17) .
C107 H10F 0.9500 .
C108 C109 1.336(16) .
C108 H10G 0.9500 .
C109 C110 1.366(14) .
C109 H10H 0.9500 .
C110 H11B 0.9500 .
C111 O35 1.271(12) .
C111 O34 1.279(12) .
C111 C112 1.487(15) .
C112 C113 1.405(15) .
C112 C117 1.414(15) .
C113 C114 1.375(16) .
C113 H11C 0.9500 .
C114 C115 1.409(18) .
C114 H11D 0.9500 .
C115 C116 1.360(17) .
C115 H11E 0.9500 .
C116 C117 1.320(15) .
C116 H11F 0.9500 .
C117 H11G 0.9500 .
C118 O36 1.233(12) .
C118 O37 1.291(12) .
C118 C119 1.470(14) .
C119 C124 1.378(15) .
C119 C120 1.396(14) .
C120 C121 1.415(15) .
C120 H12B 0.9500 .
C121 C122 1.332(16) .
C121 H12C 0.9500 .
C122 C123 1.396(18) .
C122 H12D 0.9500 .
C123 C124 1.403(16) .
C123 H12E 0.9500 .
C124 H12F 0.9500 .
C125 O38 1.252(11) .
C125 O39 1.270(11) .
C125 C126 1.445(14) .
C126 C127 1.400(15) .
C126 C131 1.421(15) .
C127 C128 1.394(16) .
C127 H12G 0.9500 .
C128 C129 1.381(19) .
C128 H12H 0.9500 .
C129 C130 1.366(18) .
C129 H12I 0.9500 .
C130 C131 1.412(15) .
C130 H13B 0.9500 .
C131 H13C 0.9500 .
C132 C133 1.415(17) .
C132 H13D 0.9500 .
C133 C134 1.340(18) .
C133 H13E 0.9500 .
C134 C135 1.368(18) .
C134 H13F 0.9500 .
C135 C136 1.427(17) .
C135 H13G 0.9500 .
C136 H13H 0.9500 .
C137 Cl2 1.729(13) .
C137 Cl1 1.736(12) .
C137 Cl3 1.786(13) .
C137 H137 1.0000 .
C138 Cl4 1.697(14) .
C138 Cl5 1.769(12) .
C138 Cl6 1.779(13) .
C138 H138 1.0000 .
C139 Cl8 1.561(18) .
C139 Cl9 1.764(18) .
C139 Cl7 1.775(19) .
C139 H139 1.0000 .
C140 Cl12 1.737(13) .
C140 Cl10 1.738(13) .
C140 Cl11 1.757(14) .
C140 H140 1.0000 .
O1 H1 0.8400 .
O5 Fe3 1.996(6) 2_667
O6 Fe3 2.051(6) 2_667
O7 H7 0.8400 .
O22 H22 0.8400 .
O26 Fe6 1.973(6) 2_777
O27 Fe6 2.047(7) 2_777
O28 H28 0.8400 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.008 0.500 0.500 1434.6 244.6
2 0.500 0.000 0.500 29.3 0.2
