#------------------------------------------------------------------------------
#$Date: 2019-11-25 09:04:20 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129961.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_4129961
loop_
_publ_author_name
'de Ruiter, Graham'
'Thompson, Niklas B.'
'Takase, Michael K.'
'Agapie, Theodor'
_publ_section_title
;
 Intramolecular C-H and C-F Bond Oxygenation Mediated by a Putative
 Terminal Oxo Species in Tetranuclear Iron Complexes.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1486
_journal_page_last               1489
_journal_paper_doi               10.1021/jacs.5b12214
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C192.99 H160.09 F12 Fe8 N29.4 O24.67 S4'
_chemical_formula_weight         4088.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.8456(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3192(13)
_cell_length_b                   30.6264(16)
_cell_length_c                   24.9005(14)
_cell_measurement_reflns_used    9269
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.23
_cell_volume                     18449.7(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (She ldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            102679
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.230
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 2014)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             8405
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1596
_refine_ls_number_reflns         16143
_refine_ls_number_restraints     1597
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1363P)²+94.9319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10454
_reflns_number_total             16143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b12214_si_001.cif
_cod_data_source_block           P14254
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C192.99 H160.09 F12 Fe8 N29.40 O24.67 S4'
_cod_database_code               4129961
_shelxl_version_number           2014-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.865
_shelx_shelxl_version_number     2014/7
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.67300(4) 0.42793(3) 0.42446(3) 0.0338(2) Uani 1 1 d . . . . .
Fe2 Fe 0.73996(3) 0.49735(3) 0.37134(3) 0.0340(2) Uani 1 1 d . . . . .
Fe3 Fe 0.74989(3) 0.40049(3) 0.34149(3) 0.0331(2) Uani 1 1 d . . . . .
Fe4 Fe 0.81277(4) 0.42966(3) 0.46520(3) 0.0397(3) Uani 1 1 d D . . . .
O1 O 0.75335(16) 0.43699(12) 0.40832(14) 0.0357(9) Uani 1 1 d . . . . .
C1 C 0.6060(2) 0.41079(18) 0.2565(2) 0.0295(12) Uani 1 1 d . . . . .
C2 C 0.5719(2) 0.42841(18) 0.2925(2) 0.0311(13) Uani 1 1 d . . . . .
H2 H 0.5476 0.4098 0.3093 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5729(2) 0.47263(19) 0.3045(2) 0.0325(13) Uani 1 1 d . . . . .
C4 C 0.6064(2) 0.49990(18) 0.2770(2) 0.0323(13) Uani 1 1 d . . . . .
H4 H 0.6059 0.5305 0.2834 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6403(2) 0.48315(18) 0.2406(2) 0.0283(12) Uani 1 1 d . . . . .
C6 C 0.6388(2) 0.43895(18) 0.2296(2) 0.0286(12) Uani 1 1 d . . . . .
H6 H 0.6606 0.4276 0.2032 0.034 Uiso 1 1 calc R U . . .
O11 O 0.67152(15) 0.39346(11) 0.35203(14) 0.0301(8) Uani 1 1 d . . . . .
C11 C 0.6462(2) 0.35213(17) 0.3522(2) 0.0330(13) Uani 1 1 d . . . . .
C12 C 0.6297(3) 0.33507(18) 0.2939(2) 0.0349(13) Uani 1 1 d . . . . .
C13 C 0.6351(3) 0.29099(19) 0.2832(2) 0.0463(17) Uani 1 1 d . . . . .
H13 H 0.6462 0.2719 0.3124 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6251(3) 0.2737(2) 0.2321(2) 0.0552(19) Uani 1 1 d . . . . .
H14 H 0.6279 0.2431 0.2266 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6109(3) 0.3010(2) 0.1892(2) 0.0494(17) Uani 1 1 d . . . . .
H15 H 0.6059 0.2897 0.1535 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6040(3) 0.3451(2) 0.1984(2) 0.0398(14) Uani 1 1 d . . . . .
H16 H 0.5932 0.3638 0.1688 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6125(2) 0.36263(18) 0.2502(2) 0.0336(13) Uani 1 1 d . . . . .
C40 C 0.5967(2) 0.35638(18) 0.3848(2) 0.0351(14) Uani 1 1 d . . . . .
C41 C 0.5519(3) 0.32799(19) 0.3803(2) 0.0387(14) Uani 1 1 d . . . . .
H41 H 0.5511 0.3039 0.3563 0.046 Uiso 1 1 calc R U . . .
C42 C 0.5089(3) 0.3349(2) 0.4107(3) 0.0474(16) Uani 1 1 d . . . . .
H42 H 0.4783 0.3155 0.4083 0.057 Uiso 1 1 calc R U . . .
C43 C 0.5103(3) 0.3705(2) 0.4449(3) 0.0536(18) Uani 1 1 d . . . . .
H43 H 0.4807 0.3763 0.4659 0.064 Uiso 1 1 calc R U . . .
C44 C 0.5560(3) 0.3972(2) 0.4476(3) 0.0465(16) Uani 1 1 d . . . . .
H44 H 0.5572 0.4218 0.4708 0.056 Uiso 1 1 calc R U . . .
N11 N 0.5986(2) 0.39021(16) 0.41917(18) 0.0374(12) Uani 1 1 d . . . . .
C45 C 0.6908(3) 0.32178(18) 0.3808(2) 0.0352(14) Uani 1 1 d . . . . .
C46 C 0.6801(3) 0.28645(18) 0.4128(2) 0.0396(15) Uani 1 1 d . . . . .
H46 H 0.6434 0.2789 0.4187 0.047 Uiso 1 1 calc R U . . .
C47 C 0.7245(3) 0.2624(2) 0.4358(2) 0.0468(17) Uani 1 1 d . . . . .
H47 H 0.7185 0.2381 0.4582 0.056 Uiso 1 1 calc R U . . .
C48 C 0.7772(3) 0.2736(2) 0.4262(2) 0.0450(16) Uani 1 1 d . . . . .
H48 H 0.8079 0.2570 0.4415 0.054 Uiso 1 1 calc R U . . .
C49 C 0.7852(3) 0.30929(19) 0.3943(2) 0.0415(15) Uani 1 1 d . . . . .
H49 H 0.8218 0.3170 0.3879 0.050 Uiso 1 1 calc R U . . .
N32 N 0.7429(2) 0.33347(15) 0.37192(18) 0.0368(12) Uani 1 1 d . . . . .
O21 O 0.65933(15) 0.48337(11) 0.38423(14) 0.0290(8) Uani 1 1 d . . . . .
C21 C 0.6300(2) 0.51785(19) 0.4049(2) 0.0344(13) Uani 1 1 d . . . . .
C22 C 0.5666(2) 0.51060(19) 0.3953(2) 0.0346(13) Uani 1 1 d . . . . .
C23 C 0.5325(3) 0.5233(2) 0.4337(2) 0.0442(16) Uani 1 1 d . . . . .
H23 H 0.5483 0.5384 0.4649 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4767(3) 0.5150(2) 0.4283(2) 0.0486(17) Uani 1 1 d . . . . .
H24 H 0.4545 0.5246 0.4552 0.058 Uiso 1 1 calc R U . . .
C25 C 0.4530(3) 0.4925(2) 0.3839(2) 0.0457(16) Uani 1 1 d . . . . .
H25 H 0.4146 0.4857 0.3803 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4856(2) 0.4802(2) 0.3449(2) 0.0376(14) Uani 1 1 d . . . . .
H26 H 0.4691 0.4650 0.3142 0.045 Uiso 1 1 calc R U . . .
C27 C 0.5418(2) 0.48896(18) 0.3485(2) 0.0331(13) Uani 1 1 d . . . . .
C50 C 0.6481(2) 0.51845(19) 0.4667(2) 0.0333(13) Uani 1 1 d . . . . .
C51 C 0.6514(3) 0.5554(2) 0.4984(2) 0.0382(14) Uani 1 1 d . . . . .
H51 H 0.6405 0.5830 0.4835 0.046 Uiso 1 1 calc R U . . .
C52 C 0.6709(2) 0.5516(2) 0.5529(2) 0.0399(14) Uani 1 1 d . . . . .
H52 H 0.6736 0.5765 0.5758 0.048 Uiso 1 1 calc R U . . .
C53 C 0.6863(2) 0.51084(19) 0.5726(2) 0.0347(13) Uani 1 1 d . . . . .
H53 H 0.7007 0.5074 0.6093 0.042 Uiso 1 1 calc R U . . .
C54 C 0.6807(2) 0.47507(19) 0.5390(2) 0.0339(13) Uani 1 1 d . . . . .
H54 H 0.6901 0.4470 0.5534 0.041 Uiso 1 1 calc R U . . .
N12 N 0.66232(19) 0.47862(15) 0.48615(17) 0.0317(11) Uani 1 1 d . . . . .
C55 C 0.6476(3) 0.56003(19) 0.3789(2) 0.0377(14) Uani 1 1 d . . . . .
C56 C 0.6165(3) 0.5975(2) 0.3743(3) 0.0538(19) Uani 1 1 d . . . . .
H56 H 0.5819 0.5988 0.3887 0.065 Uiso 1 1 calc R U . . .
C57 C 0.6365(4) 0.6333(2) 0.3484(3) 0.065(2) Uani 1 1 d . . . . .
H57 H 0.6158 0.6596 0.3458 0.078 Uiso 1 1 calc R U . . .
C58 C 0.6855(4) 0.6311(2) 0.3267(3) 0.063(2) Uani 1 1 d . . . . .
H58 H 0.6991 0.6553 0.3083 0.075 Uiso 1 1 calc R U . . .
C59 C 0.7149(3) 0.5928(2) 0.3322(3) 0.0497(17) Uani 1 1 d . . . . .
H59 H 0.7492 0.5910 0.3173 0.060 Uiso 1 1 calc R U . . .
N21 N 0.6967(2) 0.55757(15) 0.35801(18) 0.0367(12) Uani 1 1 d . . . . .
O31 O 0.73419(15) 0.45981(12) 0.30540(14) 0.0307(9) Uani 1 1 d . . . . .
C31 C 0.7646(2) 0.46893(19) 0.2616(2) 0.0341(13) Uani 1 1 d . . . . .
C32 C 0.7383(3) 0.50627(19) 0.2260(2) 0.0375(14) Uani 1 1 d . . . . .
C33 C 0.7718(3) 0.5350(2) 0.2019(3) 0.056(2) Uani 1 1 d . . . . .
H33 H 0.8106 0.5303 0.2057 0.067 Uiso 1 1 calc R U . . .
C34 C 0.7504(3) 0.5709(2) 0.1722(3) 0.064(2) Uani 1 1 d . . . . .
H34 H 0.7746 0.5898 0.1554 0.077 Uiso 1 1 calc R U . . .
C35 C 0.6954(3) 0.5790(2) 0.1670(3) 0.0494(18) Uani 1 1 d . . . . .
H35 H 0.6809 0.6040 0.1480 0.059 Uiso 1 1 calc R U . . .
C36 C 0.6605(3) 0.55020(19) 0.1901(2) 0.0393(15) Uani 1 1 d . . . . .
H36 H 0.6219 0.5560 0.1867 0.047 Uiso 1 1 calc R U . . .
C37 C 0.6804(2) 0.51298(18) 0.2181(2) 0.0319(13) Uani 1 1 d . . . . .
C60 C 0.8220(3) 0.4840(2) 0.2882(2) 0.0402(15) Uani 1 1 d . . . . .
C61 C 0.8715(3) 0.4754(2) 0.2691(3) 0.0485(17) Uani 1 1 d . . . . .
H61 H 0.8728 0.4594 0.2365 0.058 Uiso 1 1 calc R U . . .
C62 C 0.9198(3) 0.4901(3) 0.2977(3) 0.0532(18) Uani 1 1 d . . . . .
H62 H 0.9548 0.4837 0.2857 0.064 Uiso 1 1 calc R U . . .
C63 C 0.9162(3) 0.5145(3) 0.3441(3) 0.060(2) Uani 1 1 d . . . . .
H63 H 0.9486 0.5256 0.3640 0.072 Uiso 1 1 calc R U . . .
C64 C 0.8653(3) 0.5223(2) 0.3608(3) 0.0513(17) Uani 1 1 d . . . . .
H64 H 0.8631 0.5389 0.3927 0.062 Uiso 1 1 calc R U . . .
N22 N 0.8178(2) 0.50735(16) 0.33403(19) 0.0383(12) Uani 1 1 d . . . . .
C65 C 0.7689(2) 0.4266(2) 0.2300(2) 0.0372(14) Uani 1 1 d . . . . .
C66 C 0.7787(3) 0.4245(2) 0.1766(2) 0.0438(15) Uani 1 1 d . . . . .
H66 H 0.7867 0.4503 0.1576 0.053 Uiso 1 1 calc R U . . .
C67 C 0.7767(3) 0.3838(3) 0.1505(3) 0.061(2) Uani 1 1 d . . . . .
H67 H 0.7831 0.3817 0.1136 0.074 Uiso 1 1 calc R U . . .
C68 C 0.7654(3) 0.3471(2) 0.1790(3) 0.0585(19) Uani 1 1 d . . . . .
H68 H 0.7631 0.3193 0.1620 0.070 Uiso 1 1 calc R U . . .
C69 C 0.7574(3) 0.3513(2) 0.2331(3) 0.0489(17) Uani 1 1 d . . . . .
H69 H 0.7500 0.3259 0.2530 0.059 Uiso 1 1 calc R U . . .
N31 N 0.7596(2) 0.39015(16) 0.25826(19) 0.0399(12) Uani 1 1 d . . . . .
N13 N 0.7081(2) 0.38648(15) 0.48524(18) 0.0356(11) Uani 1 1 d . . . . .
N14 N 0.7641(2) 0.38446(15) 0.49971(18) 0.0395(12) Uani 1 1 d . . . . .
C71 C 0.6830(3) 0.36184(18) 0.5199(2) 0.0437(16) Uani 1 1 d . . . . .
H71 H 0.6442 0.3579 0.5190 0.052 Uiso 1 1 calc R U . . .
C72 C 0.7220(3) 0.34303(19) 0.5573(2) 0.0467(17) Uani 1 1 d . . . . .
H72 H 0.7156 0.3241 0.5862 0.056 Uiso 1 1 calc R U . . .
C73 C 0.7721(3) 0.35769(19) 0.5436(2) 0.0454(14) Uani 1 1 d D U . . .
C74 C 0.8266(4) 0.3434(4) 0.5700(3) 0.0558(18) Uani 0.862(7) 1 d D U P A 1
C75 C 0.8346(4) 0.3324(3) 0.6236(3) 0.058(2) Uani 0.862(7) 1 d D U P A 1
H75 H 0.8050 0.3358 0.6454 0.070 Uiso 0.862(7) 1 calc R U P A 1
C76 C 0.8823(5) 0.3172(8) 0.6454(6) 0.073(2) Uani 0.862(7) 1 d D U P A 1
H76 H 0.8871 0.3107 0.6829 0.087 Uiso 0.862(7) 1 calc R U P A 1
C77 C 0.9264(5) 0.3104(4) 0.6141(4) 0.083(2) Uani 0.862(7) 1 d D U P A 1
H77 H 0.9609 0.3005 0.6311 0.100 Uiso 0.862(7) 1 calc R U P A 1
C78 C 0.9210(4) 0.3174(3) 0.5613(4) 0.079(2) Uani 0.862(7) 1 d D U P A 1
H78 H 0.9508 0.3113 0.5406 0.095 Uiso 0.862(7) 1 calc R U P A 1
C79 C 0.8718(3) 0.3336(3) 0.5364(3) 0.0603(19) Uani 0.862(7) 1 d D U P A 1
H79 H 0.8672 0.3384 0.4985 0.072 Uiso 0.862(7) 1 calc R U P A 1
C74A C 0.8283(12) 0.3448(18) 0.562(2) 0.054(4) Uani 0.138(7) 1 d D U P A 2
C75A C 0.8318(17) 0.326(3) 0.615(2) 0.059(5) Uani 0.138(7) 1 d D U P A 2
H75A H 0.7996 0.3182 0.6314 0.071 Uiso 0.138(7) 1 calc R U P A 2
C76A C 0.893(2) 0.318(5) 0.645(4) 0.069(5) Uani 0.138(7) 1 d D U P A 2
H76A H 0.8980 0.3017 0.6779 0.082 Uiso 0.138(7) 1 calc R U P A 2
C77A C 0.9320(17) 0.334(2) 0.625(2) 0.073(5) Uani 0.138(7) 1 d D U P A 2
H77A H 0.9682 0.3295 0.6420 0.088 Uiso 0.138(7) 1 calc R U P A 2
C78A C 0.9259(12) 0.3603(16) 0.5765(18) 0.071(4) Uani 0.138(7) 1 d D U P A 2
H78A H 0.9575 0.3713 0.5614 0.085 Uiso 0.138(7) 1 calc R U P A 2
C79A C 0.8716(11) 0.3692(15) 0.5516(17) 0.063(4) Uani 0.138(7) 1 d D U P A 2
O40A O 0.8664(11) 0.3988(11) 0.5119(13) 0.056(5) Uani 0.138(7) 1 d D U P A 2
N23 N 0.7765(2) 0.52171(16) 0.44382(19) 0.0396(12) Uani 1 1 d . . . . .
N24 N 0.80692(19) 0.49504(15) 0.48113(19) 0.0358(11) Uani 1 1 d . . . . .
C81 C 0.7835(3) 0.5628(2) 0.4610(2) 0.0415(15) Uani 1 1 d . . . . .
H81 H 0.7675 0.5876 0.4426 0.050 Uiso 1 1 calc R U . . .
C82 C 0.8171(3) 0.5645(2) 0.5094(2) 0.0405(15) Uani 1 1 d . . . . .
H82 H 0.8281 0.5897 0.5301 0.049 Uiso 1 1 calc R U . . .
C83 C 0.8313(2) 0.5213(2) 0.5210(2) 0.0376(13) Uani 1 1 d D U . . .
C84 C 0.8635(10) 0.5056(6) 0.5725(8) 0.038(4) Uani 0.509(10) 1 d D U P B 1
C85 C 0.9084(7) 0.5304(7) 0.5949(7) 0.045(4) Uani 0.509(10) 1 d D U P B 1
H85 H 0.9242 0.5534 0.5759 0.054 Uiso 0.509(10) 1 calc R U P B 1
C86 C 0.9266(9) 0.5194(6) 0.6437(8) 0.046(4) Uani 0.509(10) 1 d D U P B 1
H86 H 0.9416 0.5412 0.6681 0.055 Uiso 0.509(10) 1 calc R U P B 1
C87 C 0.9248(8) 0.4762(7) 0.6612(9) 0.049(4) Uani 0.509(10) 1 d D U P B 1
H87 H 0.9527 0.4657 0.6874 0.058 Uiso 0.509(10) 1 calc R U P B 1
C88 C 0.8854(5) 0.4503(4) 0.6420(5) 0.044(3) Uani 0.509(10) 1 d D U P B 1
H88 H 0.8794 0.4227 0.6578 0.053 Uiso 0.509(10) 1 calc R U P B 1
C89 C 0.8521(5) 0.4654(4) 0.5965(5) 0.041(2) Uani 0.509(10) 1 d D U P B 1
H89 H 0.8216 0.4484 0.5818 0.049 Uiso 0.509(10) 1 calc R U P B 1
C84B C 0.8677(11) 0.5028(7) 0.5636(9) 0.039(3) Uani 0.491(10) 1 d D U P A 3
C85B C 0.8946(8) 0.5329(7) 0.6012(8) 0.040(4) Uani 0.491(10) 1 d D U P A 3
H85B H 0.8861 0.5632 0.6001 0.047 Uiso 0.491(10) 1 calc R U P B 3
C86B C 0.9399(9) 0.5129(7) 0.6455(10) 0.049(4) Uani 0.491(10) 1 d D U P A 3
H86B H 0.9677 0.5309 0.6638 0.059 Uiso 0.491(10) 1 calc R U P B 3
C87B C 0.9376(9) 0.4730(8) 0.6553(9) 0.045(4) Uani 0.491(10) 1 d D U P A 3
H87B H 0.9550 0.4621 0.6885 0.054 Uiso 0.491(10) 1 calc R U P B 3
C88B C 0.9088(5) 0.4431(5) 0.6168(5) 0.041(3) Uani 0.491(10) 1 d D U P A 3
H88B H 0.9120 0.4124 0.6220 0.049 Uiso 0.491(10) 1 calc R U P B 3
C89B C 0.8757(6) 0.4602(4) 0.5714(5) 0.038(3) Uani 0.491(10) 1 d D U P A 3
O40B O 0.8532(4) 0.4317(3) 0.5344(3) 0.044(2) Uani 0.491(10) 1 d D U P A 3
N33 N 0.8346(2) 0.39575(17) 0.3577(2) 0.0451(13) Uani 1 1 d . . . . .
N34 N 0.8604(2) 0.40808(19) 0.4074(2) 0.0491(14) Uani 1 1 d . . . . .
C91 C 0.8716(3) 0.3761(2) 0.3300(3) 0.0578(19) Uani 1 1 d . . . . .
H91 H 0.8642 0.3643 0.2947 0.069 Uiso 1 1 calc R U . . .
C92 C 0.9224(3) 0.3756(3) 0.3602(3) 0.066(2) Uani 1 1 d . . . . .
H92 H 0.9559 0.3639 0.3500 0.079 Uiso 1 1 calc R U . . .
C93 C 0.9144(3) 0.3951(3) 0.4071(3) 0.0609(18) Uani 1 1 d D U . . .
C94 C 0.9582(8) 0.4047(6) 0.4521(9) 0.072(4) Uani 0.589(9) 1 d D U P C 1
C95 C 0.9992(7) 0.3737(6) 0.4649(7) 0.084(4) Uani 0.589(9) 1 d D U P C 1
H95 H 0.9956 0.3447 0.4515 0.101 Uiso 0.589(9) 1 calc R U P C 1
C96 C 1.0422(8) 0.3859(7) 0.4957(9) 0.089(4) Uani 0.589(9) 1 d D U P C 1
H96 H 1.0755 0.3696 0.4963 0.107 Uiso 0.589(9) 1 calc R U P C 1
C97 C 1.0405(7) 0.4226(6) 0.5279(8) 0.093(4) Uani 0.589(9) 1 d D U P C 1
H97 H 1.0690 0.4263 0.5565 0.112 Uiso 0.589(9) 1 calc R U P C 1
C98 C 1.0022(6) 0.4521(6) 0.5213(6) 0.091(4) Uani 0.589(9) 1 d D U P C 1
H98 H 1.0027 0.4774 0.5435 0.109 Uiso 0.589(9) 1 calc R U P C 1
C99 C 0.9597(5) 0.4445(5) 0.4793(5) 0.074(3) Uani 0.589(9) 1 d D U P C 1
H99 H 0.9327 0.4663 0.4696 0.088 Uiso 0.589(9) 1 calc R U P C 1
C94C C 0.9529(10) 0.3974(10) 0.4538(12) 0.064(4) Uani 0.411(9) 1 d D U P A 4
C95C C 1.0080(8) 0.3822(9) 0.4508(9) 0.071(4) Uani 0.411(9) 1 d D U P A 4
H95C H 1.0224 0.3760 0.4176 0.085 Uiso 0.411(9) 1 calc R U P C 4
C96C C 1.0442(11) 0.3766(11) 0.5086(10) 0.081(5) Uani 0.411(9) 1 d D U P A 4
H96C H 1.0723 0.3551 0.5147 0.097 Uiso 0.411(9) 1 calc R U P C 4
C97C C 1.0329(9) 0.4020(9) 0.5441(10) 0.082(5) Uani 0.411(9) 1 d D U P A 4
H97C H 1.0614 0.4120 0.5701 0.099 Uiso 0.411(9) 1 calc R U P C 4
C98C C 0.9770(7) 0.4167(8) 0.5468(8) 0.081(4) Uani 0.411(9) 1 d D U P A 4
H98C H 0.9652 0.4264 0.5800 0.097 Uiso 0.411(9) 1 calc R U P C 4
C99C C 0.9397(6) 0.4163(8) 0.4986(7) 0.069(3) Uani 0.411(9) 1 d D U P A 4
O40C O 0.8869(4) 0.4264(4) 0.5031(5) 0.062(3) Uani 0.411(9) 1 d D U P A 4
O11T O 0.6057(2) 0.72090(16) 0.5403(2) 0.0743(16) Uani 1 1 d D . . . .
O12T O 0.6280(3) 0.64770(17) 0.5692(2) 0.0800(17) Uani 1 1 d D . . . .
O13T O 0.6041(3) 0.6626(2) 0.4756(2) 0.0863(18) Uani 1 1 d D . . . .
S1T S 0.62600(9) 0.67894(6) 0.52646(8) 0.0601(5) Uani 1 1 d D . . . .
C1T C 0.6975(4) 0.6873(2) 0.5186(3) 0.076(2) Uani 1 1 d D . . . .
F11T F 0.7222(2) 0.65100(17) 0.5058(3) 0.112(2) Uani 1 1 d D . . . .
F12T F 0.7258(3) 0.70387(19) 0.5636(3) 0.113(2) Uani 1 1 d D . . . .
F13T F 0.7054(3) 0.7166(2) 0.4807(3) 0.120(2) Uani 1 1 d D . . . .
O21T O 0.7330(6) 0.7316(4) 0.2853(4) 0.101(4) Uani 0.551(6) 1 d D U P D 1
O22T O 0.7536(7) 0.7497(5) 0.1990(6) 0.114(4) Uani 0.551(6) 1 d D U P D 1
O23T O 0.7360(8) 0.6785(4) 0.2251(9) 0.142(5) Uani 0.551(6) 1 d D U P D 1
S2T S 0.7227(3) 0.72267(19) 0.2292(2) 0.117(2) Uani 0.551(6) 1 d D U P D 1
C2T C 0.6511(5) 0.7349(4) 0.2120(4) 0.087(3) Uani 0.551(6) 1 d D U P D 1
F21T F 0.6392(8) 0.7762(5) 0.2219(7) 0.165(5) Uani 0.551(6) 1 d D U P D 1
F22T F 0.6180(7) 0.7105(6) 0.2393(6) 0.164(5) Uani 0.551(6) 1 d D U P D 1
F23T F 0.6333(9) 0.7334(7) 0.1602(5) 0.186(7) Uani 0.551(6) 1 d D U P D 1
O21U O 0.6081(8) 0.7150(6) 0.2660(8) 0.131(5) Uani 0.449(6) 1 d D U P D 2
O22U O 0.6929(9) 0.7419(6) 0.3039(7) 0.146(6) Uani 0.449(6) 1 d D U P D 2
O23U O 0.6374(10) 0.7884(4) 0.2476(9) 0.139(6) Uani 0.449(6) 1 d D U P D 2
S2U S 0.6523(3) 0.74453(18) 0.2585(3) 0.115(2) Uani 0.449(6) 1 d D U P D 2
C2U C 0.6815(8) 0.7224(5) 0.2023(6) 0.123(4) Uani 0.449(6) 1 d D U P D 2
F21U F 0.7027(9) 0.6812(5) 0.2106(7) 0.137(5) Uani 0.449(6) 1 d D U P D 2
F22U F 0.7301(7) 0.7429(7) 0.1944(7) 0.149(5) Uani 0.449(6) 1 d D U P D 2
F23U F 0.6536(9) 0.7133(7) 0.1554(7) 0.143(6) Uani 0.449(6) 1 d D U P D 2
O1E O 0.4803(6) 0.6151(5) 0.3202(4) 0.106(4) Uani 0.5 1 d D U P E -1
C11E C 0.4514(10) 0.6464(6) 0.3487(6) 0.120(6) Uani 0.5 1 d D U P E -1
H11A H 0.4137 0.6505 0.3304 0.144 Uiso 0.5 1 calc R U P E -1
H11B H 0.4708 0.6749 0.3489 0.144 Uiso 0.5 1 calc R U P E -1
C12E C 0.4478(8) 0.6315(6) 0.4064(5) 0.104(7) Uani 0.5 1 d D U P E -1
H12A H 0.4278 0.6534 0.4256 0.156 Uiso 0.5 1 calc R U P E -1
H12B H 0.4282 0.6036 0.4062 0.156 Uiso 0.5 1 calc R U P E -1
H12C H 0.4852 0.6279 0.4247 0.156 Uiso 0.5 1 calc R U P E -1
C13E C 0.4709(9) 0.6192(7) 0.2638(5) 0.100(5) Uani 0.5 1 d D U P E -1
H13A H 0.4764 0.6500 0.2533 0.120 Uiso 0.5 1 calc R U P E -1
H13B H 0.4322 0.6111 0.2517 0.120 Uiso 0.5 1 calc R U P E -1
C14E C 0.5102(9) 0.5898(7) 0.2362(8) 0.092(6) Uani 0.5 1 d D U P E -1
H14A H 0.5031 0.5931 0.1969 0.138 Uiso 0.5 1 calc R U P E -1
H14B H 0.5485 0.5981 0.2478 0.138 Uiso 0.5 1 calc R U P E -1
H14C H 0.5043 0.5593 0.2461 0.138 Uiso 0.5 1 calc R U P E -1
O2E O 0.6483(6) 0.8713(6) 0.6544(8) 0.239(7) Uani 0.798(10) 1 d D U P F 1
C21E C 0.6377(9) 0.8318(8) 0.6262(10) 0.262(10) Uani 0.798(10) 1 d D U P F 1
H21A H 0.6066 0.8372 0.5980 0.314 Uiso 0.798(10) 1 calc R U P F 1
H21B H 0.6244 0.8106 0.6519 0.314 Uiso 0.798(10) 1 calc R U P F 1
C22E C 0.6836(8) 0.8099(7) 0.5990(9) 0.245(11) Uani 0.798(10) 1 d D U P F 1
H22A H 0.6695 0.7830 0.5813 0.367 Uiso 0.798(10) 1 calc R U P F 1
H22B H 0.6965 0.8297 0.5720 0.367 Uiso 0.798(10) 1 calc R U P F 1
H22C H 0.7143 0.8029 0.6262 0.367 Uiso 0.798(10) 1 calc R U P F 1
C23E C 0.6300(7) 0.8723(5) 0.7088(7) 0.197(7) Uani 0.798(10) 1 d D U P F 1
H23A H 0.6431 0.8997 0.7269 0.237 Uiso 0.798(10) 1 calc R U P F 1
H23B H 0.6473 0.8477 0.7300 0.237 Uiso 0.798(10) 1 calc R U P F 1
C24E C 0.5677(7) 0.8694(8) 0.7092(10) 0.202(8) Uani 0.798(10) 1 d D U P F 1
H24A H 0.5584 0.8703 0.7466 0.303 Uiso 0.798(10) 1 calc R U P F 1
H24B H 0.5502 0.8941 0.6891 0.303 Uiso 0.798(10) 1 calc R U P F 1
H24C H 0.5544 0.8420 0.6923 0.303 Uiso 0.798(10) 1 calc R U P F 1
N2T N 0.461(2) 0.8858(10) 0.7497(15) 0.091(11) Uani 0.202(10) 1 d . U P F 2
C21T C 0.5000 0.865(2) 0.7500 0.096(12) Uani 0.202(10) 2 d S TU P F 2
C22T C 0.536(2) 0.8346(13) 0.726(2) 0.096(12) Uani 0.202(10) 1 d . U P F 2
H22D H 0.5380 0.8425 0.6878 0.144 Uiso 0.202(10) 1 calc R U P F 2
H22E H 0.5219 0.8049 0.7279 0.144 Uiso 0.202(10) 1 calc R U P F 2
H22F H 0.5734 0.8362 0.7451 0.144 Uiso 0.202(10) 1 calc R U P F 2
N1T N 0.9066(5) 0.2263(4) 0.4817(5) 0.143(4) Uani 1 1 d D . . . .
C11T C 0.9459(6) 0.2380(6) 0.4655(8) 0.167(8) Uani 1 1 d D . . . .
C12T C 0.9980(7) 0.2492(8) 0.4454(10) 0.256(13) Uani 1 1 d D . . . .
H12D H 1.0259 0.2548 0.4759 0.384 Uiso 1 1 calc R U . . .
H12E H 0.9933 0.2754 0.4228 0.384 Uiso 1 1 calc R U . . .
H12F H 1.0102 0.2249 0.4239 0.384 Uiso 1 1 calc R U . . .
N3T N 1.1297(7) 0.3329(5) 0.4209(8) 0.157(7) Uani 0.753(8) 1 d D U P G 1
C31T C 1.1301(7) 0.2992(5) 0.4064(8) 0.119(5) Uani 0.753(8) 1 d D U P G 1
C32T C 1.1295(10) 0.2559(5) 0.3859(8) 0.165(8) Uani 0.753(8) 1 d D U P G 1
H32D H 1.1015 0.2535 0.3548 0.248 Uiso 0.753(8) 1 calc R U P G 1
H32E H 1.1207 0.2355 0.4141 0.248 Uiso 0.753(8) 1 calc R U P G 1
H32F H 1.1659 0.2488 0.3746 0.248 Uiso 0.753(8) 1 calc R U P G 1
N4T N 0.997(4) 0.4110(6) 0.251(8) 0.080(12) Uani 0.377(4) 1 d D U P G -1
C41T C 1.0291(12) 0.3872(10) 0.2683(13) 0.112(8) Uani 0.377(4) 1 d D U P G -1
C42T C 1.0724(12) 0.3644(12) 0.3029(14) 0.132(9) Uani 0.377(4) 1 d D U P G -1
H42D H 1.0664 0.3328 0.3001 0.198 Uiso 0.377(4) 1 calc R U P G -1
H42E H 1.0711 0.3736 0.3405 0.198 Uiso 0.377(4) 1 calc R U P G -1
H42F H 1.1086 0.3716 0.2914 0.198 Uiso 0.377(4) 1 calc R U P G -1
N5T N 1.032(3) 0.324(3) 0.252(3) 0.139(9) Uani 0.123(4) 1 d D U P G -2
C51T C 1.063(4) 0.318(3) 0.288(4) 0.143(11) Uani 0.123(4) 1 d D U P G -2
C52T C 1.092(4) 0.324(3) 0.342(4) 0.123(13) Uani 0.123(4) 1 d D U P G -2
H52A H 1.1315 0.3293 0.3383 0.185 Uiso 0.123(4) 1 calc R U P G -2
H52B H 1.0890 0.2972 0.3634 0.185 Uiso 0.123(4) 1 calc R U P G -2
H52C H 1.0765 0.3485 0.3597 0.185 Uiso 0.123(4) 1 calc R U P G -2
N6T N 0.989(2) 0.2819(15) 0.307(2) 0.165(14) Uani 0.247(8) 1 d D U P G -2
C61T C 0.993(3) 0.2699(18) 0.265(2) 0.151(11) Uani 0.247(8) 1 d D U P G -2
C62T C 0.995(3) 0.2361(19) 0.224(2) 0.162(16) Uani 0.247(8) 1 d D U P G -2
H62A H 1.0271 0.2413 0.2034 0.243 Uiso 0.247(8) 1 calc R U P G -2
H62B H 0.9611 0.2371 0.1988 0.243 Uiso 0.247(8) 1 calc R U P G -2
H62C H 0.9986 0.2073 0.2408 0.243 Uiso 0.247(8) 1 calc R U P G -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O1 Fe1 O11 80.34(15) . .
O1 Fe1 N11 151.24(18) . .
O1 Fe1 N12 102.82(16) . .
O1 Fe1 N13 84.10(17) . .
O11 Fe1 N11 74.55(17) . .
O11 Fe1 N12 163.68(15) . .
O11 Fe1 N13 106.77(16) . .
N11 Fe1 N12 105.22(18) . .
O21 Fe1 O1 84.22(15) . .
O21 Fe1 O11 90.53(14) . .
O21 Fe1 N11 109.51(17) . .
O21 Fe1 N12 74.03(15) . .
O21 Fe1 N13 157.13(16) . .
N13 Fe1 N11 89.85(19) . .
N13 Fe1 N12 89.52(17) . .
O1 Fe2 N21 153.09(19) . .
O1 Fe2 N22 101.95(17) . .
O21 Fe2 O1 81.66(15) . .
O21 Fe2 N21 75.05(17) . .
O21 Fe2 N22 163.90(15) . .
O21 Fe2 N23 105.64(18) . .
N21 Fe2 N22 104.16(19) . .
O31 Fe2 O1 81.18(14) . .
O31 Fe2 O21 91.16(15) . .
O31 Fe2 N21 112.19(16) . .
O31 Fe2 N22 74.10(16) . .
O31 Fe2 N23 155.91(18) . .
N23 Fe2 O1 84.27(17) . .
N23 Fe2 N21 89.15(18) . .
N23 Fe2 N22 90.38(19) . .
O1 Fe3 N32 103.49(16) . .
O1 Fe3 O31 81.90(14) . .
O1 Fe3 N31 153.12(18) . .
O1 Fe3 N33 85.40(19) . .
O11 Fe3 O1 84.79(15) . .
O11 Fe3 N32 75.00(17) . .
O11 Fe3 O31 90.91(15) . .
O11 Fe3 N31 108.61(17) . .
O11 Fe3 N33 158.45(18) . .
O31 Fe3 N32 164.19(17) . .
O31 Fe3 N31 74.88(17) . .
O31 Fe3 N33 106.64(18) . .
N31 Fe3 N32 102.49(18) . .
N33 Fe3 N32 88.74(19) . .
N33 Fe3 N31 88.4(2) . .
O1 Fe4 N14 88.00(18) . .
O1 Fe4 N24 88.10(17) . .
O1 Fe4 N34 87.49(19) . .
O1 Fe4 O40C 161.2(4) . .
O40A Fe4 O1 156.8(12) . .
O40A Fe4 N14 78.4(10) . .
O40A Fe4 N24 115.0(12) . .
O40A Fe4 N34 82.4(11) . .
N24 Fe4 N14 121.4(2) . .
O40B Fe4 O1 160.6(3) . .
O40B Fe4 N14 84.8(3) . .
O40B Fe4 N24 80.3(3) . .
O40B Fe4 N34 111.8(3) . .
N34 Fe4 N14 117.8(2) . .
N34 Fe4 N24 120.5(2) . .
O40C Fe4 N14 107.8(4) . .
O40C Fe4 N24 92.0(4) . .
O40C Fe4 N34 76.3(4) . .
Fe1 O1 Fe2 95.61(16) . .
Fe3 O1 Fe1 97.30(16) . .
Fe3 O1 Fe2 97.90(15) . .
Fe4 O1 Fe1 119.77(19) . .
Fe4 O1 Fe2 120.06(19) . .
Fe4 O1 Fe3 120.7(2) . .
C2 C1 C6 118.6(5) . .
C2 C1 C17 121.8(5) . .
C6 C1 C17 119.3(5) . .
C1 C2 H2 119.4 . .
C3 C2 C1 121.3(5) . .
C3 C2 H2 119.4 . .
C2 C3 C4 118.6(5) . .
C2 C3 C27 119.3(5) . .
C4 C3 C27 121.9(5) . .
C3 C4 H4 119.5 . .
C5 C4 C3 121.1(5) . .
C5 C4 H4 119.5 . .
C4 C5 C37 118.4(5) . .
C6 C5 C4 119.2(5) . .
C6 C5 C37 122.2(5) . .
C1 C6 H6 119.5 . .
C5 C6 C1 121.1(5) . .
C5 C6 H6 119.5 . .
Fe3 O11 Fe1 97.39(15) . .
C11 O11 Fe1 114.9(3) . .
C11 O11 Fe3 122.0(3) . .
O11 C11 C12 111.7(4) . .
O11 C11 C40 107.1(4) . .
O11 C11 C45 104.8(4) . .
C40 C11 C12 112.5(5) . .
C40 C11 C45 111.2(4) . .
C45 C11 C12 109.3(4) . .
C13 C12 C11 119.1(5) . .
C13 C12 C17 117.6(5) . .
C17 C12 C11 123.2(5) . .
C12 C13 H13 118.6 . .
C14 C13 C12 122.7(6) . .
C14 C13 H13 118.6 . .
C13 C14 H14 120.2 . .
C15 C14 C13 119.5(6) . .
C15 C14 H14 120.2 . .
C14 C15 H15 120.3 . .
C14 C15 C16 119.3(6) . .
C16 C15 H15 120.3 . .
C15 C16 H16 119.3 . .
C15 C16 C17 121.4(5) . .
C17 C16 H16 119.3 . .
C12 C17 C1 122.6(5) . .
C16 C17 C1 118.0(5) . .
C16 C17 C12 119.3(5) . .
C41 C40 C11 124.0(5) . .
N11 C40 C11 115.3(5) . .
N11 C40 C41 120.7(6) . .
C40 C41 H41 120.2 . .
C42 C41 C40 119.7(6) . .
C42 C41 H41 120.2 . .
C41 C42 H42 120.3 . .
C41 C42 C43 119.4(6) . .
C43 C42 H42 120.3 . .
C42 C43 H43 121.0 . .
C44 C43 C42 117.9(7) . .
C44 C43 H43 121.0 . .
C43 C44 H44 118.4 . .
N11 C44 C43 123.2(6) . .
N11 C44 H44 118.4 . .
C40 N11 Fe1 115.5(4) . .
C44 N11 Fe1 125.4(4) . .
C44 N11 C40 119.0(5) . .
C46 C45 C11 124.9(6) . .
N32 C45 C11 112.9(5) . .
N32 C45 C46 122.2(5) . .
C45 C46 H46 120.9 . .
C47 C46 C45 118.2(6) . .
C47 C46 H46 120.9 . .
C46 C47 H47 120.1 . .
C48 C47 C46 119.9(6) . .
C48 C47 H47 120.1 . .
C47 C48 H48 120.4 . .
C47 C48 C49 119.3(6) . .
C49 C48 H48 120.4 . .
C48 C49 H49 119.0 . .
N32 C49 C48 122.0(6) . .
N32 C49 H49 119.0 . .
C45 N32 Fe3 114.2(4) . .
C49 N32 Fe3 125.0(4) . .
C49 N32 C45 118.4(5) . .
Fe1 O21 Fe2 98.23(15) . .
C21 O21 Fe1 121.7(3) . .
C21 O21 Fe2 115.4(3) . .
O21 C21 C22 111.7(4) . .
O21 C21 C50 105.6(4) . .
O21 C21 C55 107.8(5) . .
C22 C21 C50 109.3(5) . .
C55 C21 C22 111.9(5) . .
C55 C21 C50 110.3(4) . .
C23 C22 C21 120.5(5) . .
C23 C22 C27 117.6(5) . .
C27 C22 C21 121.8(5) . .
C22 C23 H23 118.8 . .
C24 C23 C22 122.3(5) . .
C24 C23 H23 118.8 . .
C23 C24 H24 120.0 . .
C23 C24 C25 120.0(6) . .
C25 C24 H24 120.0 . .
C24 C25 H25 120.6 . .
C26 C25 C24 118.8(6) . .
C26 C25 H25 120.6 . .
C25 C26 H26 118.6 . .
C25 C26 C27 122.8(5) . .
C27 C26 H26 118.6 . .
C22 C27 C3 123.9(5) . .
C26 C27 C3 117.5(5) . .
C26 C27 C22 118.4(5) . .
C51 C50 C21 124.7(5) . .
N12 C50 C21 112.4(5) . .
N12 C50 C51 122.8(5) . .
C50 C51 H51 120.6 . .
C50 C51 C52 118.8(6) . .
C52 C51 H51 120.6 . .
C51 C52 H52 120.9 . .
C53 C52 C51 118.3(5) . .
C53 C52 H52 120.9 . .
C52 C53 H53 120.0 . .
C54 C53 C52 119.9(5) . .
C54 C53 H53 120.0 . .
C53 C54 H54 119.0 . .
N12 C54 C53 122.0(5) . .
N12 C54 H54 119.0 . .
C50 N12 Fe1 115.5(3) . .
C50 N12 C54 118.1(5) . .
C54 N12 Fe1 124.6(4) . .
C56 C55 C21 124.5(6) . .
N21 C55 C21 114.4(5) . .
N21 C55 C56 121.1(6) . .
C55 C56 H56 120.5 . .
C55 C56 C57 118.9(8) . .
C57 C56 H56 120.5 . .
C56 C57 H57 119.7 . .
C58 C57 C56 120.6(7) . .
C58 C57 H57 119.7 . .
C57 C58 H58 120.9 . .
C57 C58 C59 118.2(7) . .
C59 C58 H58 120.9 . .
C58 C59 H59 118.8 . .
N21 C59 C58 122.5(7) . .
N21 C59 H59 118.8 . .
C55 N21 Fe2 115.4(4) . .
C55 N21 C59 118.8(6) . .
C59 N21 Fe2 125.7(5) . .
Fe2 O31 Fe3 98.97(15) . .
C31 O31 Fe2 121.7(3) . .
C31 O31 Fe3 115.3(3) . .
O31 C31 C32 111.9(5) . .
O31 C31 C60 104.3(4) . .
O31 C31 C65 107.5(4) . .
C32 C31 C60 109.0(4) . .
C65 C31 C32 112.3(4) . .
C65 C31 C60 111.5(5) . .
C33 C32 C31 119.6(6) . .
C33 C32 C37 118.1(5) . .
C37 C32 C31 122.2(5) . .
C32 C33 H33 119.0 . .
C32 C33 C34 121.9(7) . .
C34 C33 H33 119.0 . .
C33 C34 H34 119.8 . .
C35 C34 C33 120.4(6) . .
C35 C34 H34 119.8 . .
C34 C35 H35 120.5 . .
C34 C35 C36 119.0(6) . .
C36 C35 H35 120.5 . .
C35 C36 H36 119.0 . .
C35 C36 C37 122.0(6) . .
C37 C36 H36 119.0 . .
C32 C37 C5 122.6(5) . .
C36 C37 C5 118.9(5) . .
C36 C37 C32 118.4(5) . .
C61 C60 C31 125.4(6) . .
N22 C60 C31 111.9(5) . .
N22 C60 C61 122.7(6) . .
C60 C61 H61 120.4 . .
C60 C61 C62 119.3(7) . .
C62 C61 H61 120.4 . .
C61 C62 H62 120.6 . .
C63 C62 C61 118.8(7) . .
C63 C62 H62 120.6 . .
C62 C63 H63 120.5 . .
C64 C63 C62 119.0(6) . .
C64 C63 H63 120.5 . .
C63 C64 H64 118.5 . .
N22 C64 C63 123.0(7) . .
N22 C64 H64 118.5 . .
C60 N22 Fe2 114.9(4) . .
C64 N22 Fe2 124.3(4) . .
C64 N22 C60 117.3(6) . .
C66 C65 C31 124.4(5) . .
N31 C65 C31 114.1(5) . .
N31 C65 C66 121.4(6) . .
C65 C66 H66 120.5 . .
C65 C66 C67 119.1(6) . .
C67 C66 H66 120.5 . .
C66 C67 H67 120.4 . .
C68 C67 C66 119.2(6) . .
C68 C67 H67 120.4 . .
C67 C68 H68 120.6 . .
C67 C68 C69 118.8(7) . .
C69 C68 H68 120.6 . .
C68 C69 H69 118.9 . .
N31 C69 C68 122.2(6) . .
N31 C69 H69 118.9 . .
C65 N31 Fe3 115.2(4) . .
C69 N31 Fe3 125.6(4) . .
C69 N31 C65 119.3(5) . .
N14 N13 Fe1 122.6(3) . .
C71 N13 Fe1 129.0(4) . .
C71 N13 N14 108.0(5) . .
N13 N14 Fe4 117.1(3) . .
C73 N14 Fe4 134.0(4) . .
C73 N14 N13 107.2(5) . .
N13 C71 H71 125.0 . .
N13 C71 C72 110.0(6) . .
C72 C71 H71 125.0 . .
C71 C72 H72 127.4 . .
C73 C72 C71 105.1(6) . .
C73 C72 H72 127.4 . .
N14 C73 C72 109.7(6) . .
N14 C73 C74 125.5(7) . .
N14 C73 C74A 118.0(15) . .
C72 C73 C74 124.6(6) . .
C72 C73 C74A 131.6(15) . .
C75 C74 C73 122.3(8) . .
C75 C74 C79 117.5(8) . .
C79 C74 C73 119.4(7) . .
C74 C75 H75 119.4 . .
C76 C75 C74 121.2(10) . .
C76 C75 H75 119.4 . .
C75 C76 H76 119.5 . .
C75 C76 C77 121.0(10) . .
C77 C76 H76 119.5 . .
C76 C77 H77 119.2 . .
C78 C77 C76 121.5(9) . .
C78 C77 H77 119.2 . .
C77 C78 H78 120.1 . .
C77 C78 C79 119.8(10) . .
C79 C78 H78 120.1 . .
C74 C79 H79 120.7 . .
C78 C79 C74 118.6(8) . .
C78 C79 H79 120.7 . .
C75A C74A C73 111(3) . .
C79A C74A C73 122(3) . .
C79A C74A C75A 115(3) . .
C74A C75A H75A 121.4 . .
C74A C75A C76A 117(3) . .
C76A C75A H75A 121.4 . .
C75A C76A H76A 121.3 . .
C77A C76A C75A 117(3) . .
C77A C76A H76A 121.3 . .
C76A C77A H77A 118.3 . .
C76A C77A C78A 123(3) . .
C78A C77A H77A 118.3 . .
C77A C78A H78A 120.7 . .
C79A C78A C77A 119(2) . .
C79A C78A H78A 120.7 . .
C74A C79A C78A 122(2) . .
C74A C79A O40A 120(2) . .
O40A C79A C78A 118(2) . .
C79A O40A Fe4 143(2) . .
N24 N23 Fe2 121.5(4) . .
C81 N23 Fe2 130.5(4) . .
C81 N23 N24 107.3(4) . .
N23 N24 Fe4 119.1(3) . .
C83 N24 Fe4 133.1(4) . .
C83 N24 N23 107.5(4) . .
N23 C81 H81 124.5 . .
N23 C81 C82 111.1(5) . .
C82 C81 H81 124.5 . .
C81 C82 H82 127.6 . .
C81 C82 C83 104.8(5) . .
C83 C82 H82 127.6 . .
N24 C83 C82 109.3(5) . .
N24 C83 C84 125.3(8) . .
N24 C83 C84B 119.7(10) . .
C82 C83 C84 125.1(9) . .
C82 C83 C84B 130.9(10) . .
C85 C84 C83 118.7(12) . .
C85 C84 C89 119.0(13) . .
C89 C84 C83 122.1(11) . .
C84 C85 H85 122.9 . .
C86 C85 C84 114.2(16) . .
C86 C85 H85 122.9 . .
C85 C86 H86 119.3 . .
C85 C86 C87 121.4(16) . .
C87 C86 H86 119.3 . .
C86 C87 H87 119.6 . .
C88 C87 C86 120.8(14) . .
C88 C87 H87 119.6 . .
C87 C88 H88 122.0 . .
C87 C88 C89 116.0(13) . .
C89 C88 H88 122.0 . .
C84 C89 H89 119.7 . .
C88 C89 C84 120.7(10) . .
C88 C89 H89 119.7 . .
C85B C84B C83 116.1(18) . .
C89B C84B C83 124.7(15) . .
C89B C84B C85B 119.2(17) . .
C84B C85B H85B 121.8 . .
C84B C85B C86B 116(2) . .
C86B C85B H85B 121.8 . .
C85B C86B H86B 121.1 . .
C87B C86B C85B 117.9(17) . .
C87B C86B H86B 121.1 . .
C86B C87B H87B 119.4 . .
C86B C87B C88B 121.2(16) . .
C88B C87B H87B 119.4 . .
C87B C88B H88B 120.4 . .
C89B C88B C87B 119.2(13) . .
C89B C88B H88B 120.4 . .
C84B C89B C88B 122.8(12) . .
C84B C89B O40B 119.5(11) . .
O40B C89B C88B 117.7(11) . .
C89B O40B Fe4 141.4(7) . .
N34 N33 Fe3 120.6(4) . .
C91 N33 Fe3 130.1(5) . .
C91 N33 N34 108.6(5) . .
N33 N34 Fe4 118.7(4) . .
C93 N34 Fe4 135.0(5) . .
C93 N34 N33 105.3(6) . .
N33 C91 H91 125.2 . .
N33 C91 C92 109.7(7) . .
C92 C91 H91 125.2 . .
C91 C92 H92 127.2 . .
C93 C92 C91 105.6(7) . .
C93 C92 H92 127.2 . .
N34 C93 C94 123.2(10) . .
N34 C93 C94C 122.3(13) . .
C92 C93 N34 110.9(6) . .
C92 C93 C94 125.8(10) . .
C92 C93 C94C 126.3(12) . .
C95 C94 C93 118.4(12) . .
C95 C94 C99 120.3(12) . .
C99 C94 C93 121.3(11) . .
C94 C95 H95 121.4 . .
C96 C95 C94 117.2(15) . .
C96 C95 H95 121.4 . .
C95 C96 H96 119.7 . .
C95 C96 C97 120.7(15) . .
C97 C96 H96 119.7 . .
C96 C97 H97 118.0 . .
C98 C97 C96 123.9(13) . .
C98 C97 H97 118.0 . .
C97 C98 H98 122.0 . .
C97 C98 C99 116.1(13) . .
C99 C98 H98 122.0 . .
C94 C99 C98 119.0(12) . .
C94 C99 H99 120.5 . .
C98 C99 H99 120.5 . .
C93 C94C C95C 119(2) . .
C99C C94C C93 121.0(18) . .
C99C C94C C95C 119.7(19) . .
C94C C95C H95C 122.7 . .
C94C C95C C96C 115(2) . .
C96C C95C H95C 122.7 . .
C95C C96C H96C 122.3 . .
C97C C96C C95C 115(2) . .
C97C C96C H96C 122.3 . .
C96C C97C H97C 119.6 . .
C96C C97C C98C 121(2) . .
C98C C97C H97C 119.6 . .
C97C C98C H98C 120.6 . .
C99C C98C C97C 118.8(16) . .
C99C C98C H98C 120.6 . .
C94C C99C C98C 121.4(15) . .
C94C C99C O40C 119.2(15) . .
O40C C99C C98C 117.5(15) . .
C99C O40C Fe4 145.1(11) . .
O11T S1T C1T 105.2(3) . .
O12T S1T O11T 114.1(4) . .
O12T S1T C1T 102.5(4) . .
O13T S1T O11T 115.2(4) . .
O13T S1T O12T 114.3(4) . .
O13T S1T C1T 103.5(4) . .
F11T C1T S1T 112.3(6) . .
F11T C1T F12T 108.1(7) . .
F11T C1T F13T 107.1(7) . .
F12T C1T S1T 112.4(6) . .
F13T C1T S1T 112.8(6) . .
F13T C1T F12T 103.6(7) . .
O21T S2T C2T 105.4(8) . .
O22T S2T O21T 111.4(9) . .
O22T S2T O23T 113.3(11) . .
O22T S2T C2T 108.2(9) . .
O23T S2T O21T 103.8(11) . .
O23T S2T C2T 114.4(9) . .
F21T C2T S2T 112.3(11) . .
F21T C2T F22T 106.5(15) . .
F22T C2T S2T 112.6(11) . .
F23T C2T S2T 116.2(13) . .
F23T C2T F21T 99.2(13) . .
F23T C2T F22T 108.9(13) . .
O21U S2U C2U 103.1(10) . .
O22U S2U O21U 109.2(12) . .
O22U S2U C2U 107.8(11) . .
O23U S2U O21U 116.4(13) . .
O23U S2U O22U 110.6(11) . .
O23U S2U C2U 109.1(12) . .
F21U C2U S2U 114.1(13) . .
F21U C2U F22U 97.4(15) . .
F22U C2U S2U 110.9(13) . .
F23U C2U S2U 124.8(15) . .
F23U C2U F21U 95.3(14) . .
F23U C2U F22U 110.1(16) . .
C13E O1E C11E 113.6(11) . .
O1E C11E H11A 109.6 . .
O1E C11E H11B 109.6 . .
O1E C11E C12E 110.4(11) . .
H11A C11E H11B 108.1 . .
C12E C11E H11A 109.6 . .
C12E C11E H11B 109.6 . .
C11E C12E H12A 109.5 . .
C11E C12E H12B 109.5 . .
C11E C12E H12C 109.5 . .
H12A C12E H12B 109.5 . .
H12A C12E H12C 109.5 . .
H12B C12E H12C 109.5 . .
O1E C13E H13A 109.5 . .
O1E C13E H13B 109.5 . .
O1E C13E C14E 110.5(11) . .
H13A C13E H13B 108.1 . .
C14E C13E H13A 109.5 . .
C14E C13E H13B 109.5 . .
C13E C14E H14A 109.5 . .
C13E C14E H14B 109.5 . .
C13E C14E H14C 109.5 . .
H14A C14E H14B 109.5 . .
H14A C14E H14C 109.5 . .
H14B C14E H14C 109.5 . .
C21E O2E C23E 114.8(13) . .
O2E C21E H21A 107.4 . .
O2E C21E H21B 107.4 . .
O2E C21E C22E 119.7(16) . .
H21A C21E H21B 106.9 . .
C22E C21E H21A 107.4 . .
C22E C21E H21B 107.4 . .
C21E C22E H22A 109.5 . .
C21E C22E H22B 109.5 . .
C21E C22E H22C 109.5 . .
H22A C22E H22B 109.5 . .
H22A C22E H22C 109.5 . .
H22B C22E H22C 109.5 . .
O2E C23E H23A 108.8 . .
O2E C23E H23B 108.8 . .
O2E C23E C24E 113.7(13) . .
H23A C23E H23B 107.7 . .
C24E C23E H23A 108.8 . .
C24E C23E H23B 108.8 . .
C23E C24E H24A 109.5 . .
C23E C24E H24B 109.5 . .
C23E C24E H24C 109.5 . .
H24A C24E H24B 109.5 . .
H24A C24E H24C 109.5 . .
H24B C24E H24C 109.5 . .
C21T N2T C22T 58(3) . 2_656
N2T C21T N2T 112(7) 2_656 .
N2T C21T C22T 153(3) 2_656 2_656
N2T C21T C22T 79(3) . 2_656
N2T C21T C22T 79(3) 2_656 .
N2T C21T C22T 153(3) . .
C22T C21T C22T 101(6) . 2_656
C21T C22T H22D 109.5 . .
C21T C22T H22E 109.5 . .
C21T C22T H22F 109.5 . .
H22D C22T H22E 109.5 . .
H22D C22T H22F 109.5 . .
H22E C22T H22F 109.5 . .
N1T C11T C12T 175(2) . .
C11T C12T H12D 109.5 . .
C11T C12T H12E 109.5 . .
C11T C12T H12F 109.5 . .
H12D C12T H12E 109.5 . .
H12D C12T H12F 109.5 . .
H12E C12T H12F 109.5 . .
N3T C31T C32T 178(3) . .
C31T C32T H32D 109.5 . .
C31T C32T H32E 109.5 . .
C31T C32T H32F 109.5 . .
H32D C32T H32E 109.5 . .
H32D C32T H32F 109.5 . .
H32E C32T H32F 109.5 . .
N4T C41T C42T 164(8) . .
C41T C42T H42D 109.5 . .
C41T C42T H42E 109.5 . .
C41T C42T H42F 109.5 . .
H42D C42T H42E 109.5 . .
H42D C42T H42F 109.5 . .
H42E C42T H42F 109.5 . .
C51T N5T C61T 91(9) . .
N5T C51T C52T 159(8) . .
C51T C52T H52A 109.5 . .
C51T C52T H52B 109.5 . .
C51T C52T H52C 109.5 . .
H52A C52T H52B 109.5 . .
H52A C52T H52C 109.5 . .
H52B C52T H52C 109.5 . .
N6T C61T N5T 88(5) . .
N6T C61T C62T 154(5) . .
C62T C61T N5T 116(4) . .
C61T C62T H62A 109.5 . .
C61T C62T H62B 109.5 . .
C61T C62T H62C 109.5 . .
H62A C62T H62B 109.5 . .
H62A C62T H62C 109.5 . .
H62B C62T H62C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.054(4) .
Fe1 O11 2.087(4) .
Fe1 N11 2.140(5) .
Fe1 O21 1.982(4) .
Fe1 N12 2.218(5) .
Fe1 N13 2.090(5) .
Fe2 O1 2.076(4) .
Fe2 O21 2.064(4) .
Fe2 N21 2.133(5) .
Fe2 O31 1.998(4) .
Fe2 N22 2.214(5) .
Fe2 N23 2.068(5) .
Fe3 O1 1.999(4) .
Fe3 O11 1.962(4) .
Fe3 N32 2.200(5) .
Fe3 O31 2.046(3) .
Fe3 N31 2.133(5) .
Fe3 N33 2.064(5) .
Fe4 O1 1.931(4) .
Fe4 N14 2.065(5) .
Fe4 O40A 1.908(16) .
Fe4 N24 2.049(5) .
Fe4 O40B 1.895(7) .
Fe4 N34 2.047(6) .
Fe4 O40C 1.951(9) .
C1 C2 1.391(8) .
C1 C6 1.393(8) .
C1 C17 1.493(8) .
C2 H2 0.9500 .
C2 C3 1.386(8) .
C3 C4 1.394(8) .
C3 C27 1.481(8) .
C4 H4 0.9500 .
C4 C5 1.385(8) .
C5 C6 1.381(8) .
C5 C37 1.485(8) .
C6 H6 0.9500 .
O11 C11 1.408(6) .
C11 C12 1.557(7) .
C11 C40 1.525(9) .
C11 C45 1.546(8) .
C12 C13 1.385(8) .
C12 C17 1.406(8) .
C13 H13 0.9500 .
C13 C14 1.377(8) .
C14 H14 0.9500 .
C14 C15 1.373(9) .
C15 H15 0.9500 .
C15 C16 1.383(9) .
C16 H16 0.9500 .
C16 C17 1.395(8) .
C40 C41 1.390(8) .
C40 N11 1.341(7) .
C41 H41 0.9500 .
C41 C42 1.367(9) .
C42 H42 0.9500 .
C42 C43 1.381(10) .
C43 H43 0.9500 .
C43 C44 1.376(10) .
C44 H44 0.9500 .
C44 N11 1.329(8) .
C45 C46 1.383(8) .
C45 N32 1.356(8) .
C46 H46 0.9500 .
C46 C47 1.382(9) .
C47 H47 0.9500 .
C47 C48 1.372(10) .
C48 H48 0.9500 .
C48 C49 1.377(9) .
C49 H49 0.9500 .
C49 N32 1.343(7) .
O21 C21 1.402(7) .
C21 C22 1.551(8) .
C21 C50 1.557(7) .
C21 C55 1.527(8) .
C22 C23 1.384(8) .
C22 C27 1.420(8) .
C23 H23 0.9500 .
C23 C24 1.375(9) .
C24 H24 0.9500 .
C24 C25 1.379(9) .
C25 H25 0.9500 .
C25 C26 1.367(9) .
C26 H26 0.9500 .
C26 C27 1.386(8) .
C50 C51 1.379(8) .
C50 N12 1.345(7) .
C51 H51 0.9500 .
C51 C52 1.395(8) .
C52 H52 0.9500 .
C52 C53 1.380(8) .
C53 H53 0.9500 .
C53 C54 1.376(8) .
C54 H54 0.9500 .
C54 N12 1.351(7) .
C55 C56 1.372(9) .
C55 N21 1.351(8) .
C56 H56 0.9500 .
C56 C57 1.385(11) .
C57 H57 0.9500 .
C57 C58 1.360(12) .
C58 H58 0.9500 .
C58 C59 1.371(10) .
C59 H59 0.9500 .
C59 N21 1.353(8) .
O31 C31 1.407(7) .
C31 C32 1.544(8) .
C31 C60 1.555(8) .
C31 C65 1.526(8) .
C32 C33 1.377(9) .
C32 C37 1.418(8) .
C33 H33 0.9500 .
C33 C34 1.398(9) .
C34 H34 0.9500 .
C34 C35 1.354(11) .
C35 H35 0.9500 .
C35 C36 1.388(9) .
C36 H36 0.9500 .
C36 C37 1.397(8) .
C60 C61 1.365(9) .
C60 N22 1.359(8) .
C61 H61 0.9500 .
C61 C62 1.386(9) .
C62 H62 0.9500 .
C62 C63 1.386(10) .
C63 H63 0.9500 .
C63 C64 1.368(10) .
C64 H64 0.9500 .
C64 N22 1.353(8) .
C65 C66 1.376(8) .
C65 N31 1.351(8) .
C66 H66 0.9500 .
C66 C67 1.402(10) .
C67 H67 0.9500 .
C67 C68 1.373(11) .
C68 H68 0.9500 .
C68 C69 1.384(10) .
C69 H69 0.9500 .
C69 N31 1.344(8) .
N13 N14 1.373(7) .
N13 C71 1.340(8) .
N14 C73 1.364(7) .
C71 H71 0.9500 .
C71 C72 1.385(9) .
C72 H72 0.9500 .
C72 C73 1.374(10) .
C73 C74 1.484(11) .
C73 C74A 1.45(3) .
C74 C75 1.372(9) .
C74 C79 1.477(10) .
C75 H75 0.9500 .
C75 C76 1.317(12) .
C76 H76 0.9500 .
C76 C77 1.40(2) .
C77 H77 0.9500 .
C77 C78 1.325(12) .
C78 H78 0.9500 .
C78 C79 1.381(10) .
C79 H79 0.9500 .
C74A C75A 1.44(3) .
C74A C79A 1.34(3) .
C75A H75A 0.9500 .
C75A C76A 1.61(3) .
C76A H76A 0.9500 .
C76A C77A 1.23(3) .
C77A H77A 0.9500 .
C77A C78A 1.44(3) .
C78A H78A 0.9500 .
C78A C79A 1.43(2) .
C79A O40A 1.34(2) .
N23 N24 1.392(7) .
N23 C81 1.335(8) .
N24 C83 1.365(7) .
C81 H81 0.9500 .
C81 C82 1.387(8) .
C82 H82 0.9500 .
C82 C83 1.389(9) .
C83 C84 1.512(15) .
C83 C84B 1.43(2) .
C84 C85 1.399(14) .
C84 C89 1.408(14) .
C85 H85 0.9500 .
C85 C86 1.296(16) .
C86 H86 0.9500 .
C86 C87 1.39(2) .
C87 H87 0.9500 .
C87 C88 1.298(15) .
C88 H88 0.9500 .
C88 C89 1.401(11) .
C89 H89 0.9500 .
C84B C85B 1.43(2) .
C84B C89B 1.33(2) .
C85B H85B 0.9500 .
C85B C86B 1.60(2) .
C86B H86B 0.9500 .
C86B C87B 1.25(3) .
C87B H87B 0.9500 .
C87B C88B 1.45(2) .
C88B H88B 0.9500 .
C88B C89B 1.420(15) .
C89B O40B 1.345(13) .
N33 N34 1.381(7) .
N33 C91 1.333(9) .
N34 C93 1.373(9) .
C91 H91 0.9500 .
C91 C92 1.378(10) .
C92 H92 0.9500 .
C92 C93 1.344(11) .
C93 C94 1.494(15) .
C93 C94C 1.42(2) .
C94 C95 1.392(14) .
C94 C99 1.393(14) .
C95 H95 0.9500 .
C95 C96 1.289(16) .
C96 H96 0.9500 .
C96 C97 1.38(2) .
C97 H97 0.9500 .
C97 C98 1.297(15) .
C98 H98 0.9500 .
C98 C99 1.413(12) .
C99 H99 0.9500 .
C94C C95C 1.43(3) .
C94C C99C 1.33(3) .
C95C H95C 0.9500 .
C95C C96C 1.62(3) .
C96C H96C 0.9500 .
C96C C97C 1.23(3) .
C97C H97C 0.9500 .
C97C C98C 1.44(2) .
C98C H98C 0.9500 .
C98C C99C 1.428(18) .
C99C O40C 1.336(16) .
O11T S1T 1.432(5) .
O12T S1T 1.427(5) .
O13T S1T 1.415(5) .
S1T C1T 1.787(9) .
C1T F11T 1.317(8) .
C1T F12T 1.353(9) .
C1T F13T 1.332(8) .
O21T S2T 1.422(10) .
O22T S2T 1.390(11) .
O23T S2T 1.398(11) .
S2T C2T 1.789(13) .
C2T F21T 1.326(13) .
C2T F22T 1.334(12) .
C2T F23T 1.319(11) .
O21U S2U 1.434(12) .
O22U S2U 1.423(12) .
O23U S2U 1.412(12) .
S2U C2U 1.769(15) .
C2U F21U 1.371(14) .
C2U F22U 1.371(14) .
C2U F23U 1.320(13) .
O1E C11E 1.421(9) .
O1E C13E 1.406(9) .
C11E H11A 0.9900 .
C11E H11B 0.9900 .
C11E C12E 1.518(10) .
C12E H12A 0.9800 .
C12E H12B 0.9800 .
C12E H12C 0.9800 .
C13E H13A 0.9900 .
C13E H13B 0.9900 .
C13E C14E 1.527(10) .
C14E H14A 0.9800 .
C14E H14B 0.9800 .
C14E H14C 0.9800 .
O2E C21E 1.408(10) .
O2E C23E 1.469(9) .
C21E H21A 0.9900 .
C21E H21B 0.9900 .
C21E C22E 1.520(10) .
C22E H22A 0.9800 .
C22E H22B 0.9800 .
C22E H22C 0.9800 .
C23E H23A 0.9900 .
C23E H23B 0.9900 .
C23E C24E 1.518(10) .
C24E H24A 0.9800 .
C24E H24B 0.9800 .
C24E H24C 0.9800 .
N2T C21T 1.16(5) .
N2T C22T 1.68(5) 2_656
C21T N2T 1.16(5) 2_656
C21T C22T 1.45(6) .
C21T C22T 1.45(6) 2_656
C22T H22D 0.9800 .
C22T H22E 0.9800 .
C22T H22F 0.9800 .
N1T C11T 1.132(14) .
C11T C12T 1.452(18) .
C12T H12D 0.9800 .
C12T H12E 0.9800 .
C12T H12F 0.9800 .
N3T C31T 1.097(15) .
C31T C32T 1.420(17) .
C32T H32D 0.9800 .
C32T H32E 0.9800 .
C32T H32F 0.9800 .
N4T C41T 1.11(2) .
C41T C42T 1.47(2) .
C42T H42D 0.9800 .
C42T H42E 0.9800 .
C42T H42F 0.9800 .
N5T C51T 1.12(2) .
N5T C61T 1.96(11) .
C51T C52T 1.46(2) .
C52T H52A 0.9800 .
C52T H52B 0.9800 .
C52T H52C 0.9800 .
N6T C61T 1.12(2) .
C61T C62T 1.47(2) .
C62T H62A 0.9800 .
C62T H62B 0.9800 .
C62T H62C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Fe1 O11 C11 C12 161.7(4) . .
Fe1 O11 C11 C40 38.1(5) . .
Fe1 O11 C11 C45 -80.1(4) . .
Fe1 O21 C21 C22 -80.8(5) . .
Fe1 O21 C21 C50 38.0(5) . .
Fe1 O21 C21 C55 155.8(3) . .
Fe1 N13 N14 Fe4 7.1(5) . .
Fe1 N13 N14 C73 174.2(4) . .
Fe1 N13 C71 C72 -173.5(4) . .
Fe2 O21 C21 C22 160.6(3) . .
Fe2 O21 C21 C50 -80.6(4) . .
Fe2 O21 C21 C55 37.2(5) . .
Fe2 O31 C31 C32 -78.3(5) . .
Fe2 O31 C31 C60 39.4(5) . .
Fe2 O31 C31 C65 157.9(3) . .
Fe2 N23 N24 Fe4 -2.7(6) . .
Fe2 N23 N24 C83 172.4(4) . .
Fe2 N23 C81 C82 -171.4(4) . .
Fe3 O11 C11 C12 -81.1(5) . .
Fe3 O11 C11 C40 155.3(3) . .
Fe3 O11 C11 C45 37.1(5) . .
Fe3 O31 C31 C32 162.1(3) . .
Fe3 O31 C31 C60 -80.2(4) . .
Fe3 O31 C31 C65 38.3(5) . .
Fe3 N33 N34 Fe4 1.5(6) . .
Fe3 N33 N34 C93 171.7(4) . .
Fe3 N33 C91 C92 -170.8(5) . .
Fe4 N14 C73 C72 163.4(4) . .
Fe4 N14 C73 C74 -21.3(10) . .
Fe4 N14 C73 C74A -25(3) . .
Fe4 N24 C83 C82 173.6(4) . .
Fe4 N24 C83 C84 -12.4(16) . .
Fe4 N24 C83 C84B -2.5(16) . .
Fe4 N34 C93 C92 167.6(6) . .
Fe4 N34 C93 C94 -16.4(16) . .
Fe4 N34 C93 C94C -5(2) . .
O1 Fe4 O40B C89B -65.1(18) . .
C1 C2 C3 C4 3.9(7) . .
C1 C2 C3 C27 -171.6(5) . .
C2 C1 C6 C5 3.8(7) . .
C2 C1 C17 C12 -56.1(8) . .
C2 C1 C17 C16 127.6(6) . .
C2 C3 C4 C5 -3.3(7) . .
C2 C3 C27 C22 119.3(6) . .
C2 C3 C27 C26 -56.8(7) . .
C3 C4 C5 C6 3.1(7) . .
C3 C4 C5 C37 -172.1(5) . .
C4 C3 C27 C22 -56.0(8) . .
C4 C3 C27 C26 127.9(6) . .
C4 C5 C6 C1 -3.3(7) . .
C4 C5 C37 C32 118.8(6) . .
C4 C5 C37 C36 -58.3(7) . .
C6 C1 C2 C3 -4.1(7) . .
C6 C1 C17 C12 117.5(6) . .
C6 C1 C17 C16 -58.8(7) . .
C6 C5 C37 C32 -56.2(7) . .
C6 C5 C37 C36 126.6(6) . .
O11 C11 C12 C13 142.7(6) . .
O11 C11 C12 C17 -33.4(8) . .
O11 C11 C40 C41 158.5(5) . .
O11 C11 C40 N11 -21.3(6) . .
O11 C11 C45 C46 147.3(5) . .
O11 C11 C45 N32 -32.2(6) . .
C11 C12 C13 C14 -175.4(7) . .
C11 C12 C17 C1 -2.9(9) . .
C11 C12 C17 C16 173.4(6) . .
C11 C40 C41 C42 -178.9(5) . .
C11 C40 N11 Fe1 -4.0(6) . .
C11 C40 N11 C44 177.4(5) . .
C11 C45 C46 C47 -179.9(5) . .
C11 C45 N32 Fe3 17.2(5) . .
C11 C45 N32 C49 -179.4(5) . .
C12 C11 C40 C41 35.4(7) . .
C12 C11 C40 N11 -144.4(5) . .
C12 C11 C45 C46 -92.9(6) . .
C12 C11 C45 N32 87.6(5) . .
C12 C13 C14 C15 2.3(12) . .
C13 C12 C17 C1 -179.0(6) . .
C13 C12 C17 C16 -2.7(9) . .
C13 C14 C15 C16 -3.5(11) . .
C14 C15 C16 C17 1.6(11) . .
C15 C16 C17 C1 178.0(6) . .
C15 C16 C17 C12 1.6(9) . .
C17 C1 C2 C3 169.5(5) . .
C17 C1 C6 C5 -170.0(5) . .
C17 C12 C13 C14 0.9(10) . .
C40 C11 C12 C13 -96.8(7) . .
C40 C11 C12 C17 87.2(7) . .
C40 C11 C45 C46 31.8(7) . .
C40 C11 C45 N32 -147.7(5) . .
C40 C41 C42 C43 0.9(9) . .
C41 C40 N11 Fe1 176.1(4) . .
C41 C40 N11 C44 -2.4(8) . .
C41 C42 C43 C44 -1.2(10) . .
C42 C43 C44 N11 -0.4(10) . .
C43 C44 N11 Fe1 -176.2(5) . .
C43 C44 N11 C40 2.2(9) . .
N11 C40 C41 C42 0.9(8) . .
C45 C11 C12 C13 27.2(8) . .
C45 C11 C12 C17 -148.9(6) . .
C45 C11 C40 C41 -87.5(6) . .
C45 C11 C40 N11 92.6(5) . .
C45 C46 C47 C48 -0.6(8) . .
C46 C45 N32 Fe3 -162.3(4) . .
C46 C45 N32 C49 1.1(8) . .
C46 C47 C48 C49 0.9(9) . .
C47 C48 C49 N32 -0.3(9) . .
C48 C49 N32 Fe3 160.7(5) . .
C48 C49 N32 C45 -0.8(8) . .
N32 C45 C46 C47 -0.4(8) . .
O21 C21 C22 C23 143.3(5) . .
O21 C21 C22 C27 -33.6(7) . .
O21 C21 C50 C51 148.4(6) . .
O21 C21 C50 N12 -29.4(6) . .
O21 C21 C55 C56 157.2(5) . .
O21 C21 C55 N21 -20.4(6) . .
C21 C22 C23 C24 -175.7(6) . .
C21 C22 C27 C3 -1.8(8) . .
C21 C22 C27 C26 174.3(5) . .
C21 C50 C51 C52 -176.8(6) . .
C21 C50 N12 Fe1 12.3(6) . .
C21 C50 N12 C54 177.7(5) . .
C21 C55 C56 C57 -178.2(6) . .
C21 C55 N21 Fe2 -4.2(6) . .
C21 C55 N21 C59 177.5(5) . .
C22 C21 C50 C51 -91.2(7) . .
C22 C21 C50 N12 91.0(6) . .
C22 C21 C55 C56 33.9(7) . .
C22 C21 C55 N21 -143.7(5) . .
C22 C23 C24 C25 1.1(10) . .
C23 C22 C27 C3 -178.7(5) . .
C23 C22 C27 C26 -2.6(8) . .
C23 C24 C25 C26 -2.1(10) . .
C24 C25 C26 C27 0.6(10) . .
C25 C26 C27 C3 178.1(6) . .
C25 C26 C27 C22 1.8(9) . .
C27 C3 C4 C5 172.1(5) . .
C27 C22 C23 C24 1.3(9) . .
C50 C21 C22 C23 26.7(7) . .
C50 C21 C22 C27 -150.1(5) . .
C50 C21 C55 C56 -88.0(7) . .
C50 C21 C55 N21 94.4(6) . .
C50 C51 C52 C53 0.1(9) . .
C51 C50 N12 Fe1 -165.6(5) . .
C51 C50 N12 C54 -0.2(8) . .
C51 C52 C53 C54 -1.7(9) . .
C52 C53 C54 N12 2.4(9) . .
C53 C54 N12 Fe1 162.5(4) . .
C53 C54 N12 C50 -1.4(8) . .
N12 C50 C51 C52 0.9(9) . .
C55 C21 C22 C23 -95.8(6) . .
C55 C21 C22 C27 87.4(6) . .
C55 C21 C50 C51 32.3(8) . .
C55 C21 C50 N12 -145.5(5) . .
C55 C56 C57 C58 1.5(11) . .
C56 C55 N21 Fe2 178.2(4) . .
C56 C55 N21 C59 -0.2(8) . .
C56 C57 C58 C59 -1.3(11) . .
C57 C58 C59 N21 0.2(11) . .
C58 C59 N21 Fe2 -177.7(5) . .
C58 C59 N21 C55 0.5(9) . .
N21 C55 C56 C57 -0.8(9) . .
O31 C31 C32 C33 144.9(6) . .
O31 C31 C32 C37 -33.2(7) . .
O31 C31 C60 C61 144.1(6) . .
O31 C31 C60 N22 -35.7(6) . .
O31 C31 C65 C66 157.5(5) . .
O31 C31 C65 N31 -19.5(6) . .
C31 C32 C33 C34 -175.9(7) . .
C31 C32 C37 C5 -3.9(8) . .
C31 C32 C37 C36 173.3(5) . .
C31 C60 C61 C62 -178.6(6) . .
C31 C60 N22 Fe2 20.4(6) . .
C31 C60 N22 C64 -180.0(5) . .
C31 C65 C66 C67 -174.1(6) . .
C31 C65 N31 Fe3 -6.2(6) . .
C31 C65 N31 C69 173.9(5) . .
C32 C31 C60 C61 -96.2(7) . .
C32 C31 C60 N22 84.0(6) . .
C32 C31 C65 C66 33.9(8) . .
C32 C31 C65 N31 -143.0(5) . .
C32 C33 C34 C35 1.4(12) . .
C33 C32 C37 C5 177.9(6) . .
C33 C32 C37 C36 -4.9(8) . .
C33 C34 C35 C36 -2.4(11) . .
C34 C35 C36 C37 -0.4(9) . .
C35 C36 C37 C5 -178.6(5) . .
C35 C36 C37 C32 4.1(8) . .
C37 C5 C6 C1 171.6(5) . .
C37 C32 C33 C34 2.3(10) . .
C60 C31 C32 C33 30.0(8) . .
C60 C31 C32 C37 -148.1(5) . .
C60 C31 C65 C66 -88.7(7) . .
C60 C31 C65 N31 94.3(6) . .
C60 C61 C62 C63 -1.9(10) . .
C61 C60 N22 Fe2 -159.4(5) . .
C61 C60 N22 C64 0.2(9) . .
C61 C62 C63 C64 1.5(11) . .
C62 C63 C64 N22 -0.1(11) . .
C63 C64 N22 Fe2 156.8(6) . .
C63 C64 N22 C60 -0.7(10) . .
N22 C60 C61 C62 1.1(10) . .
C65 C31 C32 C33 -94.0(7) . .
C65 C31 C32 C37 87.8(7) . .
C65 C31 C60 C61 28.4(8) . .
C65 C31 C60 N22 -151.4(5) . .
C65 C66 C67 C68 -0.4(10) . .
C66 C65 N31 Fe3 176.7(5) . .
C66 C65 N31 C69 -3.1(9) . .
C66 C67 C68 C69 -1.2(11) . .
C67 C68 C69 N31 0.8(11) . .
C68 C69 N31 Fe3 -178.5(5) . .
C68 C69 N31 C65 1.4(10) . .
N31 C65 C66 C67 2.7(9) . .
N13 N14 C73 C72 -0.5(6) . .
N13 N14 C73 C74 174.8(7) . .
N13 N14 C73 C74A 171(3) . .
N13 C71 C72 C73 0.2(7) . .
N14 Fe4 O40B C89B -134.0(15) . .
N14 N13 C71 C72 -0.5(6) . .
N14 C73 C74 C75 152.7(8) . .
N14 C73 C74 C79 -37.5(13) . .
N14 C73 C74A C75A 166(4) . .
N14 C73 C74A C79A 25(6) . .
C71 N13 N14 Fe4 -166.4(4) . .
C71 N13 N14 C73 0.6(6) . .
C71 C72 C73 N14 0.2(7) . .
C71 C72 C73 C74 -175.1(7) . .
C71 C72 C73 C74A -169(4) . .
C72 C73 C74 C75 -32.7(14) . .
C72 C73 C74 C79 137.1(8) . .
C72 C73 C74A C75A -25(6) . .
C72 C73 C74A C79A -166(4) . .
C73 C74 C75 C76 175.7(15) . .
C73 C74 C79 C78 -175.5(9) . .
C73 C74A C75A C76A -169(9) . .
C73 C74A C79A C78A 170(5) . .
C73 C74A C79A O40A -20(8) . .
C74 C75 C76 C77 -2(3) . .
C75 C74 C79 C78 -5.2(15) . .
C75 C76 C77 C78 -3(3) . .
C76 C77 C78 C79 3(2) . .
C77 C78 C79 C74 1.0(15) . .
C79 C74 C75 C76 6(2) . .
C74A C75A C76A C77A 10(18) . .
C74A C79A O40A Fe4 15(9) . .
C75A C74A C79A C78A 30(8) . .
C75A C74A C79A O40A -159(6) . .
C75A C76A C77A C78A 1(19) . .
C76A C77A C78A C79A 2(14) . .
C77A C78A C79A C74A -20(9) . .
C77A C78A C79A O40A 170(5) . .
C78A C79A O40A Fe4 -174(4) . .
C79A C74A C75A C76A -25(11) . .
N23 N24 C83 C82 -0.4(7) . .
N23 N24 C83 C84 173.5(14) . .
N23 N24 C83 C84B -176.6(14) . .
N23 C81 C82 C83 0.7(7) . .
N24 Fe4 O40B C89B -10.9(14) . .
N24 N23 C81 C82 -1.0(7) . .
N24 C83 C84 C85 146(2) . .
N24 C83 C84 C89 -29(3) . .
N24 C83 C84B C85B 175.4(17) . .
N24 C83 C84B C89B -8(3) . .
C81 N23 N24 Fe4 -174.2(4) . .
C81 N23 N24 C83 0.9(6) . .
C81 C82 C83 N24 -0.1(7) . .
C81 C82 C83 C84 -174.1(14) . .
C81 C82 C83 C84B 175.5(17) . .
C82 C83 C84 C85 -41(3) . .
C82 C83 C84 C89 143.8(18) . .
C82 C83 C84B C85B 0(3) . .
C82 C83 C84B C89B 176.8(17) . .
C83 C84 C85 C86 167(2) . .
C83 C84 C89 C88 175.2(17) . .
C83 C84B C85B C86B -174.2(19) . .
C83 C84B C89B C88B -174.5(18) . .
C83 C84B C89B O40B 7(4) . .
C84 C85 C86 C87 33(4) . .
C85 C84 C89 C88 0(4) . .
C85 C86 C87 C88 -32(3) . .
C86 C87 C88 C89 12(3) . .
C87 C88 C89 C84 3(3) . .
C89 C84 C85 C86 -17(4) . .
C84B C85B C86B C87B -21(3) . .
C84B C89B O40B Fe4 5(3) . .
C85B C84B C89B C88B 2(4) . .
C85B C84B C89B O40B -176(2) . .
C85B C86B C87B C88B 21(3) . .
C86B C87B C88B C89B -10(3) . .
C87B C88B C89B C84B -3(3) . .
C87B C88B C89B O40B 174.9(16) . .
C88B C89B O40B Fe4 -172.8(10) . .
C89B C84B C85B C86B 9(4) . .
N33 N34 C93 C92 -0.2(8) . .
N33 N34 C93 C94 175.8(13) . .
N33 N34 C93 C94C -172.3(19) . .
N33 C91 C92 C93 0.6(9) . .
N34 Fe4 O40B C89B 108.2(15) . .
N34 N33 C91 C92 -0.7(8) . .
N34 C93 C94 C95 144.7(19) . .
N34 C93 C94 C99 -38(3) . .
N34 C93 C94C C95C 178(2) . .
N34 C93 C94C C99C -7(4) . .
C91 N33 N34 Fe4 -169.6(4) . .
C91 N33 N34 C93 0.5(7) . .
C91 C92 C93 N34 -0.3(9) . .
C91 C92 C93 C94 -176.1(14) . .
C91 C92 C93 C94C 172(2) . .
C92 C93 C94 C95 -40(3) . .
C92 C93 C94 C99 137.2(18) . .
C92 C93 C94C C95C 8(4) . .
C92 C93 C94C C99C -178(2) . .
C93 C94 C95 C96 166(2) . .
C93 C94 C99 C98 -179.7(18) . .
C93 C94C C95C C96C -167(3) . .
C93 C94C C99C C98C 176(2) . .
C93 C94C C99C O40C 12(5) . .
C94 C95 C96 C97 20(4) . .
C95 C94 C99 C98 -3(4) . .
C95 C96 C97 C98 -16(4) . .
C96 C97 C98 C99 2(3) . .
C97 C98 C99 C94 7(3) . .
C99 C94 C95 C96 -11(4) . .
C94C C95C C96C C97C -31(4) . .
C94C C99C O40C Fe4 -8(4) . .
C95C C94C C99C C98C -9(5) . .
C95C C94C C99C O40C -173(3) . .
C95C C96C C97C C98C 34(4) . .
C96C C97C C98C C99C -24(4) . .
C97C C98C C99C C94C 10(4) . .
C97C C98C C99C O40C 174(2) . .
C98C C99C O40C Fe4 -173.2(17) . .
C99C C94C C95C C96C 18(5) . .
O11T S1T C1T F11T 179.8(6) . .
O11T S1T C1T F12T 57.6(6) . .
O11T S1T C1T F13T -59.1(7) . .
O12T S1T C1T F11T 60.2(7) . .
O12T S1T C1T F12T -62.0(6) . .
O12T S1T C1T F13T -178.7(6) . .
O13T S1T C1T F11T -59.0(7) . .
O13T S1T C1T F12T 178.8(6) . .
O13T S1T C1T F13T 62.1(7) . .
O21T S2T C2T F21T 59.8(12) . .
O21T S2T C2T F22T -60.4(13) . .
O21T S2T C2T F23T 173.1(12) . .
O22T S2T C2T F21T -59.4(13) . .
O22T S2T C2T F22T -179.7(13) . .
O22T S2T C2T F23T 53.8(14) . .
O23T S2T C2T F21T 173.3(14) . .
O23T S2T C2T F22T 53.0(16) . .
O23T S2T C2T F23T -73.5(15) . .
O21U S2U C2U F21U -62.0(17) . .
O21U S2U C2U F22U -170.7(15) . .
O21U S2U C2U F23U 53.7(19) . .
O22U S2U C2U F21U 53.5(17) . .
O22U S2U C2U F22U -55.2(16) . .
O22U S2U C2U F23U 169.2(18) . .
O23U S2U C2U F21U 173.7(15) . .
O23U S2U C2U F22U 64.9(16) . .
O23U S2U C2U F23U -70.6(19) . .
C11E O1E C13E C14E 170.6(19) . .
C13E O1E C11E C12E 161(2) . .
C21E O2E C23E C24E -65(2) . .
C23E O2E C21E C22E -131(2) . .
C22T N2T C21T N2T -155(3) 2_656 2_656
C22T N2T C21T C22T 94(12) 2_656 .
C61T N5T C51T C52T -115(36) . .
