#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/32/4343254.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_4343254
loop_
_publ_author_name
'Chantarojsiri, Teera'
'Sun, Yujie'
'Long, Jeffrey R.'
'Chang, Christopher J.'
_publ_section_title
;
 Water-Soluble Iron(IV)-Oxo Complexes Supported by Pentapyridine Ligands:
 Axial Ligand Effects on Hydrogen Atom and Oxygen Atom Transfer
 Reactivity.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5879
_journal_page_last               5887
_journal_paper_doi               10.1021/acs.inorgchem.5b00658
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C38 H38.5 F6 Fe N8 O6.25 S2'
_chemical_formula_weight         941.24
_chemical_name_common            tc72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                78.7160(13)
_cell_angle_beta                 88.0480(12)
_cell_angle_gamma                74.8080(12)
_cell_formula_units_Z            4
_cell_length_a                   11.7951(7)
_cell_length_b                   19.0780(11)
_cell_length_c                   20.3135(12)
_cell_measurement_temperature    100(2)
_cell_volume                     4325.3(4)
_computing_cell_refinement       'Bruker APEX2 v.2009.1'
_computing_data_collection       'Bruker APEX2 v.2009.1'
_computing_data_reduction        'Bruker APEX2 v.2009.1'
_computing_molecular_graphics    ORTEB-32
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56384
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.662
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             1938
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         15757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²+5.8335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12898
_reflns_number_total             15757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00658_si_005.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4343251--4343257.cif.'
_cod_original_cell_volume        4325.4(4)
_cod_original_formula_sum        'C38 H38.50 F6 Fe N8 O6.25 S2'
_cod_database_code               4343254
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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_min   0.697
_shelx_estimated_absorpt_t_max   0.940
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_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
C1 C 0.0873(2) 0.35573(14) 0.85423(13) 0.0183(5) Uani 1 1 d . . . . .
H1 H 0.0887 0.3911 0.8144 0.022 Uiso 1 1 calc R U . . .
C2 C 0.0113(2) 0.31148(15) 0.85635(13) 0.0207(6) Uani 1 1 d . . . . .
H2 H -0.0367 0.3156 0.8184 0.025 Uiso 1 1 calc R U . . .
C3 C 0.0060(2) 0.26098(15) 0.91449(14) 0.0207(6) Uani 1 1 d . . . . .
H3 H -0.0437 0.2286 0.9170 0.025 Uiso 1 1 calc R U . . .
C4 C 0.0751(2) 0.25889(14) 0.96890(13) 0.0186(5) Uani 1 1 d . . . . .
H4 H 0.0711 0.2258 1.0099 0.022 Uiso 1 1 calc R U . . .
C5 C 0.1505(2) 0.30500(13) 0.96402(12) 0.0152(5) Uani 1 1 d . . . . .
C6 C 0.2215(2) 0.30704(13) 1.02541(12) 0.0152(5) Uani 1 1 d . . . . .
C7 C 0.1923(2) 0.25570(14) 1.08772(13) 0.0186(5) Uani 1 1 d . . . . .
H7A H 0.1083 0.2717 1.0969 0.028 Uiso 1 1 calc R U . . .
H7B H 0.2116 0.2049 1.0798 0.028 Uiso 1 1 calc R U . . .
H7C H 0.2382 0.2576 1.1263 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1884(2) 0.38752(14) 1.03632(13) 0.0152(5) Uani 1 1 d . . . . .
C9 C 0.1468(2) 0.40520(15) 1.09746(13) 0.0177(5) Uani 1 1 d . . . . .
H9 H 0.1437 0.3670 1.1347 0.021 Uiso 1 1 calc R U . . .
C10 C 0.1099(2) 0.47881(15) 1.10394(13) 0.0190(5) Uani 1 1 d . . . . .
H10 H 0.0864 0.4917 1.1462 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1080(2) 0.53301(15) 1.04738(14) 0.0194(6) Uani 1 1 d . . . . .
H11 H 0.0779 0.5839 1.0493 0.023 Uiso 1 1 calc R U . . .
C12 C 0.1507(2) 0.51195(14) 0.98842(14) 0.0179(5) Uani 1 1 d . . . . .
H12 H 0.1473 0.5494 0.9495 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3522(2) 0.28340(14) 1.00977(13) 0.0155(5) Uani 1 1 d . . . . .
C14 C 0.4255(2) 0.22193(14) 1.04847(13) 0.0165(5) Uani 1 1 d . . . . .
H14 H 0.3957 0.1955 1.0867 0.020 Uiso 1 1 calc R U . . .
C15 C 0.5448(2) 0.19790(14) 1.03165(13) 0.0176(5) Uani 1 1 d . . . . .
C16 C 0.5815(2) 0.24241(14) 0.97569(13) 0.0187(5) Uani 1 1 d . . . . .
H16 H 0.6611 0.2296 0.9624 0.022 Uiso 1 1 calc R U . . .
C17 C 0.5045(2) 0.30365(14) 0.94027(13) 0.0178(5) Uani 1 1 d . . . . .
C18 C 0.5783(3) 0.09187(16) 1.12453(14) 0.0289(7) Uani 1 1 d . . . . .
H18A H 0.6434 0.0496 1.1431 0.043 Uiso 1 1 calc R U . . .
H18B H 0.5510 0.1221 1.1586 0.043 Uiso 1 1 calc R U . . .
H18C H 0.5136 0.0740 1.1110 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7397(2) 0.11121(16) 1.04507(17) 0.0317(7) Uani 1 1 d . . . . .
H19A H 0.7800 0.0659 1.0759 0.048 Uiso 1 1 calc R U . . .
H19B H 0.7399 0.1012 0.9995 0.048 Uiso 1 1 calc R U . . .
H19C H 0.7805 0.1497 1.0455 0.048 Uiso 1 1 calc R U . . .
C20 C 0.3766(2) 0.53697(14) 0.91039(13) 0.0204(6) Uani 1 1 d . . . . .
H20 H 0.2961 0.5627 0.9120 0.025 Uiso 1 1 calc R U . . .
C21 C 0.4598(2) 0.57410(16) 0.91785(14) 0.0238(6) Uani 1 1 d . . . . .
H21 H 0.4372 0.6234 0.9255 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5769(2) 0.53772(16) 0.91389(15) 0.0274(6) Uani 1 1 d . . . . .
H22 H 0.6369 0.5611 0.9194 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6048(2) 0.46627(16) 0.90165(15) 0.0253(6) Uani 1 1 d . . . . .
H23 H 0.6847 0.4408 0.8977 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5175(2) 0.43172(15) 0.89517(13) 0.0201(6) Uani 1 1 d . . . . .
C25 C 0.5457(2) 0.35297(15) 0.88075(13) 0.0203(6) Uani 1 1 d . . . . .
C26 C 0.6786(2) 0.32398(16) 0.87141(15) 0.0268(6) Uani 1 1 d . . . . .
H26A H 0.7039 0.3560 0.8332 0.040 Uiso 1 1 calc R U . . .
H26B H 0.7208 0.3240 0.9121 0.040 Uiso 1 1 calc R U . . .
H26C H 0.6958 0.2734 0.8630 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4784(2) 0.35448(14) 0.81709(14) 0.0209(6) Uani 1 1 d . . . . .
C28 C 0.5350(3) 0.33008(16) 0.76125(14) 0.0276(6) Uani 1 1 d . . . . .
H28 H 0.6180 0.3111 0.7622 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4712(3) 0.33341(17) 0.70462(15) 0.0305(7) Uani 1 1 d . . . . .
H29 H 0.5091 0.3156 0.6668 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3519(3) 0.36284(16) 0.70386(14) 0.0276(6) Uani 1 1 d . . . . .
H30 H 0.3058 0.3665 0.6653 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2998(2) 0.38711(15) 0.76016(13) 0.0224(6) Uani 1 1 d . . . . .
H31 H 0.2175 0.4092 0.7585 0.027 Uiso 1 1 calc R U . . .
C32 C 0.5214(3) 0.13382(17) 0.79353(14) 0.0269(6) Uani 1 1 d . . . . .
H32 H 0.6032 0.1118 0.7909 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4811(3) 0.1627(2) 0.84980(17) 0.0400(8) Uani 1 1 d . . . . .
H33 H 0.5337 0.1601 0.8851 0.048 Uiso 1 1 calc R U . . .
C34 C 0.3631(3) 0.1951(2) 0.85355(17) 0.0406(8) Uani 1 1 d . . . . .
H34 H 0.3332 0.2178 0.8904 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2889(3) 0.19419(16) 0.80313(15) 0.0305(7) Uani 1 1 d . . . . .
H35 H 0.2068 0.2153 0.8057 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3337(2) 0.16234(14) 0.74819(13) 0.0215(6) Uani 1 1 d . . . . .
C37 C 0.2536(2) 0.15158(14) 0.69551(13) 0.0215(6) Uani 1 1 d . . . . .
C38 C 0.1239(2) 0.18019(16) 0.71315(15) 0.0276(6) Uani 1 1 d . . . . .
H38A H 0.1101 0.1553 0.7585 0.041 Uiso 1 1 calc R U . . .
H38B H 0.1054 0.2337 0.7112 0.041 Uiso 1 1 calc R U . . .
H38C H 0.0736 0.1697 0.6809 0.041 Uiso 1 1 calc R U . . .
C39 C 0.2830(2) 0.06715(14) 0.69749(13) 0.0191(5) Uani 1 1 d . . . . .
C40 C 0.1983(2) 0.02827(15) 0.71085(13) 0.0223(6) Uani 1 1 d . . . . .
H40 H 0.1190 0.0537 0.7169 0.027 Uiso 1 1 calc R U . . .
C41 C 0.2290(2) -0.04785(16) 0.71548(14) 0.0251(6) Uani 1 1 d . . . . .
H41 H 0.1711 -0.0749 0.7229 0.030 Uiso 1 1 calc R U . . .
C42 C 0.3459(2) -0.08330(15) 0.70897(13) 0.0233(6) Uani 1 1 d . . . . .
H42 H 0.3704 -0.1356 0.7135 0.028 Uiso 1 1 calc R U . . .
C43 C 0.4260(2) -0.04178(14) 0.69581(12) 0.0187(5) Uani 1 1 d . . . . .
H43 H 0.5063 -0.0670 0.6926 0.022 Uiso 1 1 calc R U . . .
C44 C 0.2784(2) 0.18918(15) 0.62500(13) 0.0215(6) Uani 1 1 d . . . . .
C45 C 0.1898(3) 0.23921(16) 0.58576(15) 0.0298(7) Uani 1 1 d . . . . .
H45 H 0.1141 0.2543 0.6041 0.036 Uiso 1 1 calc R U . . .
C46 C 0.2098(3) 0.26858(16) 0.51858(15) 0.0288(7) Uani 1 1 d . . . . .
C47 C 0.3260(2) 0.24631(15) 0.49686(14) 0.0255(6) Uani 1 1 d . . . . .
H47 H 0.3452 0.2641 0.4520 0.031 Uiso 1 1 calc R U . . .
C48 C 0.4122(2) 0.19884(14) 0.54034(13) 0.0218(6) Uani 1 1 d . . . . .
C49 C 0.0046(3) 0.3382(2) 0.50154(18) 0.0587(12) Uani 1 1 d . . . . .
H49A H -0.0460 0.3719 0.4651 0.088 Uiso 1 1 calc R U . . .
H49B H -0.0254 0.2946 0.5168 0.088 Uiso 1 1 calc R U . . .
H49C H 0.0052 0.3636 0.5390 0.088 Uiso 1 1 calc R U . . .
C50 C 0.1475(3) 0.3424(2) 0.40734(16) 0.0453(9) Uani 1 1 d . . . . .
H50A H 0.0753 0.3755 0.3851 0.068 Uiso 1 1 calc R U . . .
H50B H 0.2079 0.3696 0.4053 0.068 Uiso 1 1 calc R U . . .
H50C H 0.1752 0.3004 0.3845 0.068 Uiso 1 1 calc R U . . .
C51 C 0.6252(2) -0.02252(15) 0.58420(14) 0.0214(6) Uani 1 1 d . . . . .
H51 H 0.6220 -0.0548 0.6258 0.026 Uiso 1 1 calc R U . . .
C52 C 0.6771(2) -0.05339(16) 0.53118(15) 0.0249(6) Uani 1 1 d . . . . .
H52 H 0.7073 -0.1055 0.5361 0.030 Uiso 1 1 calc R U . . .
C53 C 0.6844(2) -0.00713(17) 0.47086(14) 0.0280(7) Uani 1 1 d . . . . .
H53 H 0.7195 -0.0264 0.4332 0.034 Uiso 1 1 calc R U . . .
C54 C 0.6391(2) 0.06820(16) 0.46669(14) 0.0268(6) Uani 1 1 d . . . . .
H54 H 0.6440 0.1012 0.4257 0.032 Uiso 1 1 calc R U . . .
C55 C 0.5866(2) 0.09638(15) 0.52162(13) 0.0210(6) Uani 1 1 d . . . . .
C56 C 0.5408(2) 0.18000(15) 0.51940(13) 0.0221(6) Uani 1 1 d . . . . .
C57 C 0.5539(3) 0.22304(16) 0.44807(14) 0.0275(6) Uani 1 1 d . . . . .
H57A H 0.6366 0.2104 0.4354 0.041 Uiso 1 1 calc R U . . .
H57B H 0.5065 0.2097 0.4162 0.041 Uiso 1 1 calc R U . . .
H57C H 0.5269 0.2763 0.4474 0.041 Uiso 1 1 calc R U . . .
C58 C 0.6141(2) 0.20002(14) 0.57004(13) 0.0212(6) Uani 1 1 d . . . . .
C59 C 0.6745(3) 0.25426(16) 0.55171(15) 0.0288(6) Uani 1 1 d . . . . .
H59 H 0.6658 0.2830 0.5075 0.035 Uiso 1 1 calc R U . . .
C60 C 0.7471(3) 0.26642(17) 0.59778(16) 0.0320(7) Uani 1 1 d . . . . .
H60 H 0.7862 0.3046 0.5861 0.038 Uiso 1 1 calc R U . . .
C61 C 0.7619(2) 0.22244(16) 0.66095(15) 0.0262(6) Uani 1 1 d . . . . .
H61 H 0.8149 0.2275 0.6928 0.031 Uiso 1 1 calc R U . . .
C62 C 0.6973(2) 0.17075(15) 0.67645(14) 0.0220(6) Uani 1 1 d . . . . .
H62 H 0.7075 0.1404 0.7200 0.026 Uiso 1 1 calc R U . . .
C100 C 0.1279(2) 0.54818(15) 0.80558(14) 0.0209(6) Uani 1 1 d . . . . .
C101 C 0.0624(3) 0.61288(16) 0.75763(15) 0.0303(7) Uani 1 1 d . . . . .
H10A H 0.0385 0.6556 0.7798 0.046 Uiso 1 1 calc R U . . .
H10B H -0.0076 0.6024 0.7414 0.046 Uiso 1 1 calc R U . . .
H10C H 0.1125 0.6239 0.7196 0.046 Uiso 1 1 calc R U . . .
C102 C 0.7160(3) -0.02172(15) 0.74684(15) 0.0259(6) Uani 1 1 d . . . . .
C103 C 0.8147(3) -0.07406(18) 0.7860(2) 0.0461(9) Uani 1 1 d . . . . .
H10D H 0.8884 -0.0642 0.7682 0.069 Uiso 1 1 calc R U . . .
H10E H 0.8143 -0.1247 0.7829 0.069 Uiso 1 1 calc R U . . .
H10F H 0.8076 -0.0686 0.8330 0.069 Uiso 1 1 calc R U . . .
C108 C 0.8241(4) 0.4454(2) 0.6826(3) 0.0736(15) Uani 1 1 d . . . . .
C200 C 0.3957(3) 0.29514(16) 0.25691(16) 0.0295(7) Uani 1 1 d . . . . .
C201 C 0.2235(3) 0.74692(17) 0.82070(16) 0.0326(7) Uani 1 1 d . . . . .
C202 C 0.9895(2) 0.05785(17) 0.89278(15) 0.0287(7) Uani 1 1 d . . . . .
C204 C 0.3426(4) 0.5923(3) 0.6442(3) 0.0836(17) Uani 1 1 d . . . . .
C205 C 0.4461(5) 0.5532(3) 0.6832(5) 0.145(4) Uani 1 1 d . . . . .
H20D H 0.4736 0.5875 0.7048 0.218 Uiso 1 1 calc R U . . .
H20E H 0.5073 0.5313 0.6539 0.218 Uiso 1 1 calc R U . . .
H20F H 0.4285 0.5139 0.7176 0.218 Uiso 1 1 calc R U . . .
C206 C 0.6568(5) 0.5662(3) 0.4954(3) 0.0899(18) Uani 1 1 d . . . . .
C207 C 0.7775(5) 0.5334(4) 0.4754(3) 0.108(2) Uani 1 1 d . . . . .
H20A H 0.8058 0.5710 0.4442 0.162 Uiso 1 1 calc R U . . .
H20B H 0.7780 0.4919 0.4535 0.162 Uiso 1 1 calc R U . . .
H20C H 0.8291 0.5156 0.5154 0.162 Uiso 1 1 calc R U . . .
C502 C 0.2981(5) 0.0511(3) 0.0257(4) 0.112(3) Uani 1 1 d . . . . .
H50D H 0.3073 0.0983 0.0000 0.168 Uiso 1 1 calc R U . A 1
H50E H 0.2691 0.0575 0.0705 0.168 Uiso 1 1 calc R U . A 1
H50F H 0.2419 0.0343 0.0023 0.168 Uiso 1 1 calc R U . A 1
N1 N 0.16018(17) 0.35158(11) 0.90583(10) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.19745(17) 0.44046(11) 0.98293(10) 0.0151(4) Uani 1 1 d . . . . .
N3 N 0.38858(17) 0.32516(11) 0.95535(10) 0.0152(4) Uani 1 1 d . . . . .
N4 N 0.40203(18) 0.46650(12) 0.90097(11) 0.0183(5) Uani 1 1 d . . . . .
N5 N 0.35955(18) 0.38116(12) 0.81736(11) 0.0187(5) Uani 1 1 d . . . . .
N6 N 0.61805(19) 0.13639(12) 1.06631(12) 0.0221(5) Uani 1 1 d . . . . .
N7 N 0.17866(18) 0.49719(12) 0.84253(11) 0.0178(5) Uani 1 1 d . . . . .
N8 N 0.4508(2) 0.13523(12) 0.74201(11) 0.0209(5) Uani 1 1 d . . . . .
N9 N 0.39706(19) 0.03295(12) 0.68710(10) 0.0178(5) Uani 1 1 d . . . . .
N10 N 0.39045(19) 0.16809(12) 0.60404(11) 0.0197(5) Uani 1 1 d . . . . .
N11 N 0.57871(18) 0.05073(12) 0.58071(11) 0.0185(5) Uani 1 1 d . . . . .
N12 N 0.62078(19) 0.16060(12) 0.63369(11) 0.0192(5) Uani 1 1 d . . . . .
N13 N 0.1238(2) 0.31525(15) 0.47731(13) 0.0365(7) Uani 1 1 d . . . . .
N14 N 0.63863(19) 0.01961(12) 0.71599(11) 0.0199(5) Uani 1 1 d . . . . .
N100 N 0.2588(5) 0.6219(4) 0.6139(3) 0.119(2) Uani 1 1 d . . . . .
N101 N 0.5677(5) 0.5942(3) 0.5117(4) 0.146(3) Uani 1 1 d . . . . .
O1 O 0.33947(18) 0.19345(11) 0.34357(10) 0.0298(5) Uani 1 1 d . . . . .
O2 O 0.19558(16) 0.26580(11) 0.25652(10) 0.0292(5) Uani 1 1 d . . . . .
O3 O 0.36819(17) 0.17516(11) 0.22881(10) 0.0281(5) Uani 1 1 d . . . . .
O4 O 0.06556(18) 0.79933(11) 0.90049(12) 0.0347(5) Uani 1 1 d . . . . .
O5 O 0.09366(16) 0.67142(10) 0.88811(11) 0.0269(4) Uani 1 1 d . . . . .
O6 O 0.23895(18) 0.70375(12) 0.94888(11) 0.0343(5) Uani 1 1 d . . . . .
O7 O 0.92215(18) 0.07228(11) 0.77116(11) 0.0326(5) Uani 1 1 d . . . . .
O8 O 0.8861(2) 0.18301(11) 0.81874(11) 0.0369(5) Uani 1 1 d . . . . .
O9 O 0.77361(19) 0.09270(16) 0.85507(13) 0.0513(7) Uani 1 1 d . . . . .
O10 O 1.0376(3) 0.36621(15) 0.68574(15) 0.0737(10) Uani 1 1 d . . . . .
O11 O 0.9967(3) 0.48288(15) 0.71735(16) 0.0673(9) Uani 1 1 d . . . . .
O12 O 0.9775(3) 0.4786(2) 0.60153(13) 0.0888(13) Uani 1 1 d . . . . .
O100 O 0.5000 0.0000 0.0000 0.0571(10) Uani 1 2 d S . P . .
F1 F 0.50908(15) 0.26814(10) 0.27376(9) 0.0365(4) Uani 1 1 d . . . . .
F2 F 0.38924(19) 0.32651(13) 0.19231(11) 0.0602(6) Uani 1 1 d . . . . .
F3 F 0.35333(19) 0.34842(11) 0.29145(14) 0.0652(7) Uani 1 1 d . . . . .
F4 F 0.29260(19) 0.79173(12) 0.82449(11) 0.0526(6) Uani 1 1 d . . . . .
F5 F 0.14887(19) 0.77984(11) 0.76926(10) 0.0499(5) Uani 1 1 d . . . . .
F6 F 0.29169(16) 0.68475(10) 0.80459(9) 0.0389(4) Uani 1 1 d . . . . .
F7 F 0.96591(17) 0.08363(12) 0.94948(9) 0.0462(5) Uani 1 1 d . . . . .
F8 F 1.09645(14) 0.06483(10) 0.87415(9) 0.0382(4) Uani 1 1 d . . . . .
F9 F 0.99519(16) -0.01391(10) 0.90640(10) 0.0448(5) Uani 1 1 d . . . . .
F10 F 0.75296(18) 0.51119(14) 0.66830(13) 0.0662(7) Uani 1 1 d . . . . .
F11 F 0.7912(4) 0.4110(2) 0.6350(4) 0.210(3) Uani 1 1 d . . . . .
F12 F 0.8057(3) 0.4151(3) 0.7412(3) 0.242(4) Uani 1 1 d . . . . .
S1 S 0.31516(6) 0.22447(4) 0.27341(3) 0.02014(15) Uani 1 1 d . . . . .
S2 S 0.14673(6) 0.72861(4) 0.89887(4) 0.02336(15) Uani 1 1 d . . . . .
S3 S 0.88033(6) 0.10739(4) 0.82721(4) 0.02725(16) Uani 1 1 d . . . . .
S4 S 0.97582(7) 0.44217(5) 0.66957(4) 0.0381(2) Uani 1 1 d . . . . .
Fe1 Fe 0.27887(3) 0.41146(2) 0.90005(2) 0.01454(9) Uani 1 1 d . . . . .
Fe2 Fe 0.51394(3) 0.09339(2) 0.66133(2) 0.01671(9) Uani 1 1 d . . . . .
C500 C 0.4094(7) -0.0030(4) 0.0319(4) 0.042(2) Uani 0.495(10) 1 d . . P B 1
H50G H 0.4331 -0.0116 0.0798 0.050 Uiso 0.495(10) 1 calc R U P B 1
H50H H 0.3920 -0.0492 0.0254 0.050 Uiso 0.495(10) 1 calc R U P B 1
C501 C 0.3891(7) 0.0501(4) -0.0106(4) 0.045(2) Uani 0.505(10) 1 d . . P B 2
H50I H 0.4033 0.0996 -0.0140 0.053 Uiso 0.505(10) 1 calc R U P B 2
H50J H 0.3638 0.0482 -0.0561 0.053 Uiso 0.505(10) 1 calc R U P B 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
N1 C1 C2 123.6(2) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 119.0(2) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C2 C3 C4 118.1(2) . .
C2 C3 H3 120.9 . .
C4 C3 H3 120.9 . .
C3 C4 C5 120.5(2) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
N1 C5 C4 121.2(2) . .
N1 C5 C6 117.7(2) . .
C4 C5 C6 121.1(2) . .
C13 C6 C7 110.7(2) . .
C13 C6 C5 108.30(19) . .
C7 C6 C5 110.5(2) . .
C13 C6 C8 109.80(19) . .
C7 C6 C8 110.1(2) . .
C5 C6 C8 107.38(19) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 C9 121.5(2) . .
N2 C8 C6 116.9(2) . .
C9 C8 C6 121.6(2) . .
C10 C9 C8 119.9(2) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C11 C10 C9 118.4(2) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C12 C11 C10 118.8(2) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
N2 C12 C11 123.4(2) . .
N2 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
N3 C13 C14 123.4(2) . .
N3 C13 C6 116.0(2) . .
C14 C13 C6 120.6(2) . .
C13 C14 C15 120.4(2) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
N6 C15 C16 122.2(2) . .
N6 C15 C14 122.3(2) . .
C16 C15 C14 115.5(2) . .
C17 C16 C15 121.1(2) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
N3 C17 C16 123.2(2) . .
N3 C17 C25 116.0(2) . .
C16 C17 C25 120.8(2) . .
N6 C18 H18A 109.5 . .
N6 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N6 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N6 C19 H19A 109.5 . .
N6 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N6 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N4 C20 C21 124.2(2) . .
N4 C20 H20 117.9 . .
C21 C20 H20 117.9 . .
C20 C21 C22 118.3(3) . .
C20 C21 H21 120.9 . .
C22 C21 H21 120.9 . .
C21 C22 C23 118.4(3) . .
C21 C22 H22 120.8 . .
C23 C22 H22 120.8 . .
C24 C23 C22 120.7(2) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
N4 C24 C23 121.2(2) . .
N4 C24 C25 117.0(2) . .
C23 C24 C25 121.8(2) . .
C17 C25 C27 109.4(2) . .
C17 C25 C24 108.0(2) . .
C27 C25 C24 108.8(2) . .
C17 C25 C26 110.3(2) . .
C27 C25 C26 110.2(2) . .
C24 C25 C26 110.1(2) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N5 C27 C28 121.1(3) . .
N5 C27 C25 116.7(2) . .
C28 C27 C25 122.2(2) . .
C29 C28 C27 120.3(3) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C30 C29 C28 118.7(3) . .
C30 C29 H29 120.6 . .
C28 C29 H29 120.6 . .
C29 C30 C31 118.9(3) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
N5 C31 C30 123.5(3) . .
N5 C31 H31 118.2 . .
C30 C31 H31 118.2 . .
N8 C32 C33 123.5(3) . .
N8 C32 H32 118.2 . .
C33 C32 H32 118.2 . .
C34 C33 C32 118.5(3) . .
C34 C33 H33 120.8 . .
C32 C33 H33 120.8 . .
C33 C34 C35 119.0(3) . .
C33 C34 H34 120.5 . .
C35 C34 H34 120.5 . .
C34 C35 C36 120.3(3) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
N8 C36 C35 120.7(3) . .
N8 C36 C37 117.1(2) . .
C35 C36 C37 122.0(2) . .
C44 C37 C36 111.6(2) . .
C44 C37 C38 110.9(2) . .
C36 C37 C38 110.2(2) . .
C44 C37 C39 108.0(2) . .
C36 C37 C39 106.3(2) . .
C38 C37 C39 109.7(2) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N9 C39 C40 121.8(2) . .
N9 C39 C37 116.5(2) . .
C40 C39 C37 121.7(2) . .
C39 C40 C41 120.1(2) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 118.3(3) . .
C42 C41 H41 120.9 . .
C40 C41 H41 120.9 . .
C43 C42 C41 119.0(3) . .
C43 C42 H42 120.5 . .
C41 C42 H42 120.5 . .
N9 C43 C42 123.8(2) . .
N9 C43 H43 118.1 . .
C42 C43 H43 118.1 . .
N10 C44 C45 123.4(3) . .
N10 C44 C37 116.0(2) . .
C45 C44 C37 120.5(2) . .
C44 C45 C46 120.7(3) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
N13 C46 C45 122.6(3) . .
N13 C46 C47 121.7(3) . .
C45 C46 C47 115.7(3) . .
C48 C47 C46 120.4(3) . .
C48 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
N10 C48 C47 123.2(2) . .
N10 C48 C56 116.0(2) . .
C47 C48 C56 120.8(2) . .
N13 C49 H49A 109.5 . .
N13 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N13 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N13 C50 H50A 109.5 . .
N13 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N13 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N11 C51 C52 124.1(3) . .
N11 C51 H51 118.0 . .
C52 C51 H51 118.0 . .
C51 C52 C53 118.6(3) . .
C51 C52 H52 120.7 . .
C53 C52 H52 120.7 . .
C52 C53 C54 118.1(3) . .
C52 C53 H53 120.9 . .
C54 C53 H53 120.9 . .
C53 C54 C55 120.9(3) . .
C53 C54 H54 119.5 . .
C55 C54 H54 119.5 . .
N11 C55 C54 120.8(2) . .
N11 C55 C56 117.1(2) . .
C54 C55 C56 122.0(2) . .
C48 C56 C58 108.5(2) . .
C48 C56 C55 110.2(2) . .
C58 C56 C55 107.3(2) . .
C48 C56 C57 110.4(2) . .
C58 C56 C57 110.3(2) . .
C55 C56 C57 109.9(2) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N12 C58 C59 121.2(3) . .
N12 C58 C56 116.7(2) . .
C59 C58 C56 122.0(2) . .
C60 C59 C58 120.0(3) . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C61 C60 C59 119.1(3) . .
C61 C60 H60 120.4 . .
C59 C60 H60 120.4 . .
C60 C61 C62 117.9(3) . .
C60 C61 H61 121.1 . .
C62 C61 H61 121.1 . .
N12 C62 C61 124.2(3) . .
N12 C62 H62 117.9 . .
C61 C62 H62 117.9 . .
N7 C100 C101 179.2(3) . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N14 C102 C103 179.7(4) . .
C102 C103 H10D 109.5 . .
C102 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C102 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
F12 C108 F10 109.4(5) . .
F12 C108 F11 111.7(5) . .
F10 C108 F11 101.8(4) . .
F12 C108 S4 112.2(4) . .
F10 C108 S4 114.7(3) . .
F11 C108 S4 106.6(4) . .
F2 C200 F3 107.5(3) . .
F2 C200 F1 107.4(2) . .
F3 C200 F1 106.6(3) . .
F2 C200 S1 111.1(2) . .
F3 C200 S1 111.5(2) . .
F1 C200 S1 112.48(19) . .
F5 C201 F6 107.0(3) . .
F5 C201 F4 106.9(3) . .
F6 C201 F4 107.3(3) . .
F5 C201 S2 111.8(2) . .
F6 C201 S2 112.1(2) . .
F4 C201 S2 111.4(2) . .
F9 C202 F7 108.0(2) . .
F9 C202 F8 107.5(2) . .
F7 C202 F8 107.0(2) . .
F9 C202 S3 111.3(2) . .
F7 C202 S3 111.8(2) . .
F8 C202 S3 111.0(2) . .
N100 C204 C205 178.1(7) . .
C204 C205 H20D 109.5 . .
C204 C205 H20E 109.5 . .
H20D C205 H20E 109.5 . .
C204 C205 H20F 109.5 . .
H20D C205 H20F 109.5 . .
H20E C205 H20F 109.5 . .
N101 C206 C207 175.9(7) . .
C206 C207 H20A 109.5 . .
C206 C207 H20B 109.5 . .
H20A C207 H20B 109.5 . .
C206 C207 H20C 109.5 . .
H20A C207 H20C 109.5 . .
H20B C207 H20C 109.5 . .
C500 C502 H50D 109.5 . .
C500 C502 H50E 109.5 . .
H50D C502 H50E 109.5 . .
C500 C502 H50F 109.5 . .
H50D C502 H50F 109.5 . .
H50E C502 H50F 109.5 . .
C5 N1 C1 117.4(2) . .
C5 N1 Fe1 119.28(16) . .
C1 N1 Fe1 123.36(17) . .
C8 N2 C12 117.4(2) . .
C8 N2 Fe1 119.83(16) . .
C12 N2 Fe1 122.77(17) . .
C13 N3 C17 116.4(2) . .
C13 N3 Fe1 121.82(16) . .
C17 N3 Fe1 121.79(17) . .
C20 N4 C24 117.1(2) . .
C20 N4 Fe1 122.71(17) . .
C24 N4 Fe1 120.12(17) . .
C31 N5 C27 117.3(2) . .
C31 N5 Fe1 122.22(17) . .
C27 N5 Fe1 120.43(18) . .
C15 N6 C18 121.1(2) . .
C15 N6 C19 120.6(2) . .
C18 N6 C19 118.2(2) . .
C100 N7 Fe1 174.2(2) . .
C32 N8 C36 117.7(2) . .
C32 N8 Fe2 121.94(18) . .
C36 N8 Fe2 120.24(18) . .
C43 N9 C39 116.8(2) . .
C43 N9 Fe2 123.18(17) . .
C39 N9 Fe2 119.97(17) . .
C44 N10 C48 116.5(2) . .
C44 N10 Fe2 121.93(18) . .
C48 N10 Fe2 121.52(17) . .
C51 N11 C55 117.4(2) . .
C51 N11 Fe2 122.36(18) . .
C55 N11 Fe2 119.94(17) . .
C62 N12 C58 117.3(2) . .
C62 N12 Fe2 123.05(18) . .
C58 N12 Fe2 119.66(18) . .
C46 N13 C49 120.4(3) . .
C46 N13 C50 120.8(3) . .
C49 N13 C50 118.8(3) . .
C102 N14 Fe2 176.5(2) . .
C500 O100 C500 180.0(7) . 2_655
C501 O100 C501 180.0 2_655 .
O1 S1 O2 115.57(12) . .
O1 S1 O3 114.42(12) . .
O2 S1 O3 114.94(12) . .
O1 S1 C200 103.07(14) . .
O2 S1 C200 103.26(13) . .
O3 S1 C200 103.16(13) . .
O6 S2 O4 116.17(14) . .
O6 S2 O5 114.05(13) . .
O4 S2 O5 115.16(12) . .
O6 S2 C201 103.70(14) . .
O4 S2 C201 102.76(14) . .
O5 S2 C201 102.40(14) . .
O9 S3 O8 115.57(15) . .
O9 S3 O7 114.17(15) . .
O8 S3 O7 114.72(13) . .
O9 S3 C202 103.19(14) . .
O8 S3 C202 103.97(13) . .
O7 S3 C202 102.96(13) . .
O10 S4 O11 112.47(18) . .
O10 S4 O12 117.09(19) . .
O11 S4 O12 114.4(2) . .
O10 S4 C108 106.0(2) . .
O11 S4 C108 101.4(2) . .
O12 S4 C108 103.2(2) . .
N7 Fe1 N3 176.70(9) . .
N7 Fe1 N4 90.24(9) . .
N3 Fe1 N4 87.36(9) . .
N7 Fe1 N2 91.87(8) . .
N3 Fe1 N2 90.64(8) . .
N4 Fe1 N2 95.78(9) . .
N7 Fe1 N5 88.48(9) . .
N3 Fe1 N5 89.04(8) . .
N4 Fe1 N5 84.93(9) . .
N2 Fe1 N5 179.20(9) . .
N7 Fe1 N1 93.63(9) . .
N3 Fe1 N1 88.84(8) . .
N4 Fe1 N1 175.70(9) . .
N2 Fe1 N1 82.23(8) . .
N5 Fe1 N1 97.03(9) . .
N14 Fe2 N10 178.54(9) . .
N14 Fe2 N8 90.59(9) . .
N10 Fe2 N8 90.65(9) . .
N14 Fe2 N11 88.88(9) . .
N10 Fe2 N11 89.87(9) . .
N8 Fe2 N11 179.47(9) . .
N14 Fe2 N9 92.63(9) . .
N10 Fe2 N9 88.29(9) . .
N8 Fe2 N9 82.55(9) . .
N11 Fe2 N9 97.56(9) . .
N14 Fe2 N12 91.35(9) . .
N10 Fe2 N12 87.75(9) . .
N8 Fe2 N12 95.88(9) . .
N11 Fe2 N12 84.04(9) . .
N9 Fe2 N12 175.73(8) . .
O100 C500 C502 128.3(7) . .
O100 C500 H50G 105.2 . .
C502 C500 H50G 105.2 . .
O100 C500 H50H 105.2 . .
C502 C500 H50H 105.2 . .
H50G C500 H50H 105.9 . .
C502 C501 O100 127.9(7) . .
C502 C501 H50I 105.3 . .
O100 C501 H50I 105.3 . .
C502 C501 H50J 105.3 . .
O100 C501 H50J 105.3 . .
H50I C501 H50J 106.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.355(3) .
C1 C2 1.378(4) .
C1 H1 0.9500 .
C2 C3 1.381(4) .
C2 H2 0.9500 .
C3 C4 1.384(4) .
C3 H3 0.9500 .
C4 C5 1.394(4) .
C4 H4 0.9500 .
C5 N1 1.354(3) .
C5 C6 1.538(3) .
C6 C13 1.530(3) .
C6 C7 1.531(3) .
C6 C8 1.540(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 N2 1.352(3) .
C8 C9 1.390(4) .
C9 C10 1.388(4) .
C9 H9 0.9500 .
C10 C11 1.384(4) .
C10 H10 0.9500 .
C11 C12 1.375(4) .
C11 H11 0.9500 .
C12 N2 1.355(3) .
C12 H12 0.9500 .
C13 N3 1.358(3) .
C13 C14 1.376(3) .
C14 C15 1.413(3) .
C14 H14 0.9500 .
C15 N6 1.344(3) .
C15 C16 1.408(4) .
C16 C17 1.366(4) .
C16 H16 0.9500 .
C17 N3 1.364(3) .
C17 C25 1.529(4) .
C18 N6 1.455(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 N6 1.468(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 N4 1.349(3) .
C20 C21 1.381(4) .
C20 H20 0.9500 .
C21 C22 1.381(4) .
C21 H21 0.9500 .
C22 C23 1.386(4) .
C22 H22 0.9500 .
C23 C24 1.382(4) .
C23 H23 0.9500 .
C24 N4 1.362(3) .
C24 C25 1.535(4) .
C25 C27 1.532(4) .
C25 C26 1.537(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 N5 1.360(3) .
C27 C28 1.393(4) .
C28 C29 1.379(4) .
C28 H28 0.9500 .
C29 C30 1.371(4) .
C29 H29 0.9500 .
C30 C31 1.382(4) .
C30 H30 0.9500 .
C31 N5 1.350(3) .
C31 H31 0.9500 .
C32 N8 1.351(4) .
C32 C33 1.381(4) .
C32 H32 0.9500 .
C33 C34 1.373(5) .
C33 H33 0.9500 .
C34 C35 1.375(5) .
C34 H34 0.9500 .
C35 C36 1.397(4) .
C35 H35 0.9500 .
C36 N8 1.353(3) .
C36 C37 1.528(4) .
C37 C44 1.527(4) .
C37 C38 1.539(4) .
C37 C39 1.549(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 N9 1.362(3) .
C39 C40 1.383(4) .
C40 C41 1.387(4) .
C40 H40 0.9500 .
C41 C42 1.382(4) .
C41 H41 0.9500 .
C42 C43 1.373(4) .
C42 H42 0.9500 .
C43 N9 1.353(3) .
C43 H43 0.9500 .
C44 N10 1.357(3) .
C44 C45 1.369(4) .
C45 C46 1.407(4) .
C45 H45 0.9500 .
C46 N13 1.348(4) .
C46 C47 1.408(4) .
C47 C48 1.378(4) .
C47 H47 0.9500 .
C48 N10 1.358(3) .
C48 C56 1.529(4) .
C49 N13 1.458(4) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 N13 1.459(4) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 N11 1.349(3) .
C51 C52 1.377(4) .
C51 H51 0.9500 .
C52 C53 1.377(4) .
C52 H52 0.9500 .
C53 C54 1.382(4) .
C53 H53 0.9500 .
C54 C55 1.390(4) .
C54 H54 0.9500 .
C55 N11 1.354(3) .
C55 C56 1.537(4) .
C56 C58 1.530(4) .
C56 C57 1.544(4) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 N12 1.356(3) .
C58 C59 1.390(4) .
C59 C60 1.381(4) .
C59 H59 0.9500 .
C60 C61 1.378(4) .
C60 H60 0.9500 .
C61 C62 1.381(4) .
C61 H61 0.9500 .
C62 N12 1.348(3) .
C62 H62 0.9500 .
C100 N7 1.144(3) .
C100 C101 1.466(4) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 N14 1.147(4) .
C102 C103 1.459(4) .
C103 H10D 0.9800 .
C103 H10E 0.9800 .
C103 H10F 0.9800 .
C108 F12 1.255(7) .
C108 F10 1.299(5) .
C108 F11 1.387(7) .
C108 S4 1.787(5) .
C200 F2 1.327(4) .
C200 F3 1.328(4) .
C200 F1 1.332(3) .
C200 S1 1.818(3) .
C201 F5 1.333(4) .
C201 F6 1.340(4) .
C201 F4 1.341(4) .
C201 S2 1.820(3) .
C202 F9 1.327(4) .
C202 F7 1.332(4) .
C202 F8 1.337(3) .
C202 S3 1.820(3) .
C204 N100 1.136(7) .
C204 C205 1.425(8) .
C205 H20D 0.9800 .
C205 H20E 0.9800 .
C205 H20F 0.9800 .
C206 N101 1.118(7) .
C206 C207 1.476(8) .
C207 H20A 0.9800 .
C207 H20B 0.9800 .
C207 H20C 0.9800 .
C502 C501 1.279(10) .
C502 C500 1.432(9) .
C502 H50D 0.9800 .
C502 H50E 0.9800 .
C502 H50F 0.9800 .
N1 Fe1 2.013(2) .
N2 Fe1 2.010(2) .
N3 Fe1 1.976(2) .
N4 Fe1 2.005(2) .
N5 Fe1 2.011(2) .
N7 Fe1 1.942(2) .
N8 Fe2 1.999(2) .
N9 Fe2 2.013(2) .
N10 Fe2 1.971(2) .
N11 Fe2 2.010(2) .
N12 Fe2 2.016(2) .
N14 Fe2 1.947(2) .
O1 S1 1.440(2) .
O2 S1 1.4398(19) .
O3 S1 1.443(2) .
O4 S2 1.441(2) .
O5 S2 1.446(2) .
O6 S2 1.434(2) .
O7 S3 1.441(2) .
O8 S3 1.438(2) .
O9 S3 1.434(2) .
O10 S4 1.420(3) .
O11 S4 1.420(3) .
O12 S4 1.423(3) .
O100 C500 1.239(8) .
O100 C500 1.239(8) 2_655
O100 C501 1.398(8) 2_655
O100 C501 1.398(8) .
C500 H50G 0.9900 .
C500 H50H 0.9900 .
C501 H50I 0.9900 .
C501 H50J 0.9900 .
