#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:14:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179052 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/14/4301483.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_4301483
loop_
_publ_author_name
'Cristina Femoni'
'Maria Carmela Iapalucci'
'Giuliano Longoni'
'Stefano Zacchini'
'Salvatore Zarra'
_publ_section_title
;
New Findings in the Chemistry of Iron Carbonyls: The Previously Unreported
[H4-nFe4(CO)12]n-(n= 1, 2) Series of Clusters, Which Fills the Gap with
Ruthenium and Osmium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1599
_journal_page_last               1605
_journal_paper_doi               10.1021/ic802015f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C36 H61 Fe4 N3 O12'
_chemical_formula_weight         951.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.636(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.979(3)
_cell_length_b                   16.887(2)
_cell_length_c                   23.202(3)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.767
_cell_measurement_theta_min      2.264
_cell_volume                     8607.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85181
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.8518
_exptl_absorpt_correction_T_min  0.7509
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         16807
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0658
_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)+(0.0791P)²+35.8615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.2059
_reflns_number_gt                10458
_reflns_number_total             16807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802015f_si_001.cif
_cod_data_source_block           p21c
_cod_original_cell_volume        8607.4(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301483
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.45170(4) 0.73790(5) 0.66672(4) 0.0358(2) Uani 0.9736(12) 1 d PDU A 1
Fe2 Fe 0.35591(4) 0.71920(5) 0.68657(4) 0.0357(2) Uani 0.9736(12) 1 d PDU A 1
Fe3 Fe 0.36052(4) 0.66991(5) 0.58523(4) 0.0359(2) Uani 0.9736(12) 1 d PDU A 1
H1 H 0.4031(10) 0.663(3) 0.6643(13) 0.043 Uiso 1 1 d D B 1
Fe4 Fe 0.35467(4) 0.82269(5) 0.60131(4) 0.0386(2) Uani 0.9736(12) 1 d PU A 1
Fe1' Fe 0.3946(14) 0.6821(19) 0.6473(15) 0.034(4) Uani 0.0264(12) 1 d PU A 2
Fe2' Fe 0.3911(14) 0.7824(17) 0.5640(14) 0.031(5) Uani 0.0264(12) 1 d PU A 2
Fe3' Fe 0.2986(14) 0.7640(17) 0.5839(15) 0.035(5) Uani 0.0264(12) 1 d PU A 2
Fe4' Fe 0.3883(14) 0.8371(18) 0.6634(14) 0.034(5) Uani 0.0264(12) 1 d PU A 2
C1 C 0.3775(4) 0.8562(6) 0.5423(4) 0.0754(16) Uani 1 1 d U A 1
C2 C 0.3713(4) 0.9059(5) 0.6516(4) 0.0666(15) Uani 1 1 d U A 1
C3 C 0.2755(3) 0.8350(5) 0.5623(4) 0.0639(15) Uani 1 1 d U A 1
C4 C 0.4865(3) 0.8241(5) 0.6592(3) 0.0546(18) Uani 1 1 d . A 1
C5 C 0.5177(3) 0.6863(4) 0.7100(3) 0.0470(16) Uani 1 1 d . A 1
C6 C 0.3651(4) 0.5709(4) 0.5677(3) 0.0565(18) Uani 1 1 d . A 1
C7 C 0.3150(3) 0.6991(4) 0.5096(3) 0.0461(15) Uani 1 1 d . A 1
C8 C 0.3089(3) 0.7894(4) 0.6978(3) 0.0477(16) Uani 1 1 d . A 1
C9 C 0.3539(3) 0.6550(5) 0.7440(3) 0.0542(18) Uani 1 1 d . A 1
C10 C 0.2922(3) 0.6693(4) 0.6113(3) 0.0476(16) Uani 1 1 d . A 1
C11 C 0.4323(3) 0.7765(4) 0.7358(3) 0.0409(14) Uani 1 1 d . A 1
C12 C 0.4383(3) 0.6987(4) 0.5814(3) 0.0466(16) Uani 1 1 d . A 1
O1 O 0.3921(3) 0.8810(4) 0.5035(3) 0.0813(15) Uani 1 1 d U A 1
O2 O 0.3812(3) 0.9619(3) 0.6830(3) 0.0731(13) Uani 1 1 d U A 1
O3 O 0.2236(2) 0.8472(4) 0.5346(3) 0.0709(13) Uani 1 1 d U A 1
O4 O 0.5153(3) 0.8784(4) 0.6575(3) 0.0880(19) Uani 1 1 d . A 1
O5 O 0.5645(2) 0.6561(4) 0.7397(3) 0.0786(17) Uani 1 1 d . A 1
O6 O 0.3689(4) 0.5073(3) 0.5508(3) 0.100(2) Uani 1 1 d . A 1
O7 O 0.2838(3) 0.7106(3) 0.4568(2) 0.0699(15) Uani 1 1 d . A 1
O8 O 0.2777(2) 0.8328(3) 0.7103(3) 0.0709(15) Uani 1 1 d . A 1
O9 O 0.3490(3) 0.6164(4) 0.7830(3) 0.103(2) Uani 1 1 d . A 1
O10 O 0.2407(2) 0.6527(4) 0.5929(2) 0.0689(15) Uani 1 1 d . A 1
O11 O 0.4543(2) 0.8130(3) 0.7826(2) 0.0616(14) Uani 1 1 d . A 1
O12 O 0.4638(2) 0.6954(4) 0.5477(2) 0.0660(15) Uani 1 1 d . A 1
Fe5 Fe 0.19963(4) 0.27381(5) 0.41810(4) 0.0342(2) Uani 0.9818(11) 1 d PDU C 1
Fe6 Fe 0.10339(4) 0.28814(5) 0.43721(4) 0.0337(2) Uani 0.9818(11) 1 d PDU C 1
Fe7 Fe 0.10600(4) 0.33479(5) 0.33403(4) 0.0334(2) Uani 0.9818(11) 1 d PDU C 1
H2 H 0.1492(9) 0.351(3) 0.4144(12) 0.040 Uiso 1 1 d D D 1
Fe8 Fe 0.10627(4) 0.18234(5) 0.35511(4) 0.0371(2) Uani 0.9818(11) 1 d PU C 1
Fe5' Fe 0.1403(19) 0.316(3) 0.395(2) 0.030(4) Uani 0.0182(11) 1 d PU C 2
Fe6' Fe 0.1450(17) 0.168(2) 0.4173(19) 0.024(5) Uani 0.0182(11) 1 d PU C 2
Fe7' Fe 0.050(2) 0.227(2) 0.332(2) 0.030(6) Uani 0.0182(11) 1 d PU C 2
Fe8' Fe 0.147(2) 0.214(3) 0.316(2) 0.032(6) Uani 0.0182(11) 1 d PU C 2
C21 C 0.1278(4) 0.1010(4) 0.4074(3) 0.0564(13) Uani 1 1 d U C 1
C22 C 0.1306(4) 0.1492(5) 0.2974(4) 0.0624(14) Uani 1 1 d U C 1
C23 C 0.0270(3) 0.1638(5) 0.3162(4) 0.0594(14) Uani 1 1 d U C 1
C24 C 0.2382(3) 0.1893(5) 0.4134(3) 0.0523(17) Uani 1 1 d . C 1
C25 C 0.2647(3) 0.3275(4) 0.4625(3) 0.0437(15) Uani 1 1 d . C 1
C26 C 0.0583(3) 0.2157(4) 0.4501(3) 0.0442(15) Uani 1 1 d . C 1
C27 C 0.1008(3) 0.3524(4) 0.4944(3) 0.0471(16) Uani 1 1 d . C 1
C28 C 0.1021(3) 0.4338(4) 0.3112(3) 0.0413(14) Uani 1 1 d . C 1
C29 C 0.0626(3) 0.2979(4) 0.2601(3) 0.0425(14) Uani 1 1 d . C 1
C30 C 0.0384(3) 0.3311(4) 0.3610(3) 0.0422(14) Uani 1 1 d . C 1
C31 C 0.1817(3) 0.2370(4) 0.4884(3) 0.0416(14) Uani 1 1 d . C 1
C32 C 0.1861(3) 0.3114(4) 0.3329(3) 0.0433(15) Uani 1 1 d . C 1
O21 O 0.1407(2) 0.0464(3) 0.4401(2) 0.0634(12) Uani 1 1 d U C 1
O22 O 0.1466(3) 0.1248(3) 0.2600(3) 0.0696(13) Uani 1 1 d U C 1
O23 O -0.0237(2) 0.1494(3) 0.2899(3) 0.0674(13) Uani 1 1 d U C 1
O24 O 0.2693(3) 0.1362(4) 0.4142(3) 0.0850(19) Uani 1 1 d . C 1
O25 O 0.3100(2) 0.3572(4) 0.4936(3) 0.0797(17) Uani 1 1 d . C 1
O26 O 0.0285(2) 0.1709(3) 0.4623(3) 0.0681(15) Uani 1 1 d . C 1
O27 O 0.0970(3) 0.3915(4) 0.5342(3) 0.087(2) Uani 1 1 d . C 1
O28 O 0.0984(3) 0.4975(3) 0.2916(3) 0.0674(15) Uani 1 1 d . C 1
O29 O 0.0318(2) 0.2821(3) 0.2077(2) 0.0613(13) Uani 1 1 d . C 1
O30 O -0.0143(2) 0.3445(3) 0.3413(2) 0.0591(13) Uani 1 1 d . C 1
O31 O 0.2045(2) 0.2032(3) 0.5368(2) 0.0571(13) Uani 1 1 d . C 1
O32 O 0.2112(2) 0.3154(4) 0.2992(2) 0.0657(15) Uani 1 1 d . C 1
N1 N 0.1221(2) 0.0239(3) 0.6230(2) 0.0409(12) Uani 1 1 d D . .
C101 C 0.1562(3) 0.0236(5) 0.5817(4) 0.071(2) Uani 1 1 d DU . .
H10A H 0.1460 0.0712 0.5561 0.085 Uiso 1 1 calc R . .
H10B H 0.1430 -0.0214 0.5535 0.085 Uiso 1 1 calc R . .
C102 C 0.2252(3) 0.0197(6) 0.6175(5) 0.091(3) Uani 1 1 d DU . .
H10C H 0.2443 0.0200 0.5882 0.137 Uiso 1 1 calc RD . .
H10D H 0.2360 -0.0280 0.6420 0.137 Uiso 1 1 calc R . .
H10E H 0.2389 0.0647 0.6449 0.137 Uiso 1 1 calc R . .
C103 C 0.1375(4) 0.0944(4) 0.6655(3) 0.0626(19) Uani 1 1 d DU . .
H10F H 0.1807 0.0931 0.6921 0.075 Uiso 1 1 calc R . .
H10G H 0.1157 0.0905 0.6927 0.075 Uiso 1 1 calc R . .
C104 C 0.1226(4) 0.1743(4) 0.6316(4) 0.066(2) Uani 1 1 d DU . .
H10H H 0.1337 0.2163 0.6620 0.099 Uiso 1 1 calc R . .
H10I H 0.0797 0.1770 0.6059 0.099 Uiso 1 1 calc R . .
H10J H 0.1449 0.1797 0.6055 0.099 Uiso 1 1 calc R . .
C105 C 0.0560(3) 0.0237(5) 0.5795(3) 0.064(2) Uani 1 1 d DU . .
H10K H 0.0477 -0.0234 0.5534 0.077 Uiso 1 1 calc R . .
H10L H 0.0480 0.0693 0.5518 0.077 Uiso 1 1 calc R . .
C106 C 0.0123(3) 0.0257(5) 0.6120(4) 0.073(2) Uani 1 1 d DU . .
H10M H -0.0288 0.0259 0.5809 0.109 Uiso 1 1 calc R . .
H10N H 0.0195 0.0726 0.6373 0.109 Uiso 1 1 calc R . .
H10O H 0.0187 -0.0202 0.6383 0.109 Uiso 1 1 calc R . .
C107 C 0.1367(4) -0.0482(4) 0.6638(4) 0.069(2) Uani 1 1 d DU . .
H10P H 0.1125 -0.0470 0.6887 0.083 Uiso 1 1 calc R . .
H10Q H 0.1792 -0.0457 0.6927 0.083 Uiso 1 1 calc R . .
C108 C 0.1256(4) -0.1268(4) 0.6288(4) 0.066(2) Uani 1 1 d DU . .
H10R H 0.1368 -0.1696 0.6586 0.099 Uiso 1 1 calc R . .
H10S H 0.1498 -0.1292 0.6044 0.099 Uiso 1 1 calc R . .
H10T H 0.0833 -0.1313 0.6014 0.099 Uiso 1 1 calc R . .
N2 N 0.4415(3) 0.1441(4) 0.5642(3) 0.0622(16) Uani 1 1 d D . .
C201 C 0.4844(6) 0.1212(12) 0.5366(6) 0.176(6) Uani 1 1 d DU . .
H20A H 0.5031 0.0710 0.5542 0.211 Uiso 1 1 calc R . .
H20B H 0.5164 0.1606 0.5470 0.211 Uiso 1 1 calc R . .
C202 C 0.4517(7) 0.1135(12) 0.4641(6) 0.191(6) Uani 1 1 d DU . .
H20C H 0.4807 0.0992 0.4470 0.286 Uiso 1 1 calc R . .
H20D H 0.4332 0.1632 0.4465 0.286 Uiso 1 1 calc R . .
H20E H 0.4208 0.0734 0.4538 0.286 Uiso 1 1 calc R . .
C203 C 0.4142(5) 0.2231(5) 0.5434(5) 0.102(3) Uani 1 1 d DU . .
H20F H 0.3882 0.2351 0.5653 0.122 Uiso 1 1 calc R . .
H20G H 0.3884 0.2203 0.4989 0.122 Uiso 1 1 calc R . .
C204 C 0.4583(5) 0.2915(6) 0.5538(5) 0.099(3) Uani 1 1 d DU . .
H20H H 0.4358 0.3397 0.5389 0.148 Uiso 1 1 calc R . .
H20I H 0.4834 0.2817 0.5311 0.148 Uiso 1 1 calc R . .
H20J H 0.4834 0.2963 0.5979 0.148 Uiso 1 1 calc R . .
C205 C 0.3918(5) 0.0858(7) 0.5468(7) 0.140(5) Uani 1 1 d DU . .
H20K H 0.4091 0.0338 0.5610 0.168 Uiso 1 1 calc R . .
H20L H 0.3711 0.0840 0.5013 0.168 Uiso 1 1 calc R . .
C206 C 0.3459(5) 0.1041(8) 0.5744(7) 0.144(5) Uani 1 1 d DU . .
H20M H 0.3152 0.0636 0.5624 0.217 Uiso 1 1 calc RD . .
H20N H 0.3271 0.1544 0.5589 0.217 Uiso 1 1 calc R . .
H20O H 0.3660 0.1060 0.6194 0.217 Uiso 1 1 calc R . .
C207 C 0.4753(5) 0.1466(6) 0.6337(4) 0.103(3) Uani 1 1 d DU . .
H20P H 0.4482 0.1678 0.6516 0.124 Uiso 1 1 calc R . .
H20Q H 0.5086 0.1838 0.6433 0.124 Uiso 1 1 calc R . .
C208 C 0.5015(5) 0.0694(6) 0.6673(5) 0.117(4) Uani 1 1 d DU . .
H20R H 0.5225 0.0792 0.7116 0.175 Uiso 1 1 calc R . .
H20S H 0.5294 0.0479 0.6512 0.175 Uiso 1 1 calc R . .
H20T H 0.4691 0.0323 0.6604 0.175 Uiso 1 1 calc R . .
N3 N 0.8299(2) 0.3576(3) 0.1945(2) 0.0449(13) Uani 1 1 d D . .
C301 C 0.8731(3) 0.4252(4) 0.2203(3) 0.0571(17) Uani 1 1 d DU . .
H30A H 0.8928 0.4192 0.2656 0.068 Uiso 1 1 calc R . .
H30B H 0.8497 0.4738 0.2118 0.068 Uiso 1 1 calc R . .
C302 C 0.9221(3) 0.4338(5) 0.1949(4) 0.065(2) Uani 1 1 d DU . .
H30C H 0.9471 0.4788 0.2141 0.098 Uiso 1 1 calc R . .
H30D H 0.9033 0.4411 0.1502 0.098 Uiso 1 1 calc R . .
H30E H 0.9468 0.3869 0.2045 0.098 Uiso 1 1 calc R . .
C303 C 0.8664(3) 0.2821(4) 0.2096(4) 0.0584(18) Uani 1 1 d DU . .
H30F H 0.8935 0.2829 0.2538 0.070 Uiso 1 1 calc R . .
H30G H 0.8916 0.2814 0.1856 0.070 Uiso 1 1 calc R . .
C304 C 0.8298(4) 0.2059(4) 0.1962(4) 0.068(2) Uani 1 1 d DU . .
H30H H 0.8570 0.1614 0.2073 0.102 Uiso 1 1 calc R . .
H30I H 0.8036 0.2032 0.1523 0.102 Uiso 1 1 calc R . .
H30J H 0.8056 0.2047 0.2207 0.102 Uiso 1 1 calc R . .
C305 C 0.7960(3) 0.3637(4) 0.1239(3) 0.0627(19) Uani 1 1 d DU . .
H30K H 0.7703 0.3173 0.1095 0.075 Uiso 1 1 calc R . .
H30L H 0.8255 0.3619 0.1051 0.075 Uiso 1 1 calc R . .
C306 C 0.7567(4) 0.4365(5) 0.0994(4) 0.080(2) Uani 1 1 d DU . .
H30M H 0.7377 0.4345 0.0543 0.121 Uiso 1 1 calc R . .
H30N H 0.7816 0.4831 0.1123 0.121 Uiso 1 1 calc R . .
H30O H 0.7260 0.4380 0.1161 0.121 Uiso 1 1 calc R . .
C307 C 0.7853(3) 0.3581(6) 0.2241(4) 0.076(2) Uani 1 1 d DU . .
H30P H 0.7564 0.3155 0.2059 0.091 Uiso 1 1 calc R . .
H30Q H 0.7627 0.4075 0.2133 0.091 Uiso 1 1 calc R . .
C308 C 0.8118(4) 0.3492(7) 0.2949(4) 0.094(3) Uani 1 1 d DU . .
H30R H 0.7796 0.3501 0.3095 0.140 Uiso 1 1 calc R . .
H30S H 0.8394 0.3920 0.3138 0.140 Uiso 1 1 calc R . .
H30T H 0.8332 0.2997 0.3064 0.140 Uiso 1 1 calc R . .
N4 N 0.6909(3) 0.8725(4) 0.8034(3) 0.0597(16) Uani 1 1 d D . .
C401 C 0.7276(7) 0.9019(11) 0.7709(7) 0.120(4) Uiso 0.676(7) 1 d PDU E 1
H40A H 0.7653 0.8722 0.7850 0.144 Uiso 0.676(7) 1 calc PR E 1
H40B H 0.7378 0.9569 0.7823 0.144 Uiso 0.676(7) 1 calc PR E 1
C402 C 0.6955(8) 0.8956(13) 0.6994(7) 0.134(6) Uiso 0.676(7) 1 d PDU E 1
H40C H 0.7214 0.9164 0.6805 0.202 Uiso 0.676(7) 1 calc PR E 1
H40D H 0.6582 0.9253 0.6851 0.202 Uiso 0.676(7) 1 calc PR E 1
H40E H 0.6866 0.8411 0.6877 0.202 Uiso 0.676(7) 1 calc PRD E 1
C403 C 0.6388(6) 0.9275(9) 0.7927(8) 0.107(4) Uiso 0.676(7) 1 d PDU E 1
H40F H 0.6180 0.9326 0.7473 0.129 Uiso 0.676(7) 1 calc PR E 1
H40G H 0.6570 0.9787 0.8080 0.129 Uiso 0.676(7) 1 calc PR E 1
C404 C 0.5890(6) 0.9178(9) 0.8165(8) 0.108(5) Uiso 0.676(7) 1 d PDU E 1
H40H H 0.5620 0.9625 0.8036 0.162 Uiso 0.676(7) 1 calc PR E 1
H40I H 0.6068 0.9146 0.8616 0.162 Uiso 0.676(7) 1 calc PR E 1
H40J H 0.5666 0.8702 0.7994 0.162 Uiso 0.676(7) 1 calc PRD E 1
C405 C 0.6642(6) 0.7915(6) 0.7875(8) 0.102(4) Uiso 0.676(7) 1 d PDU E 1
H40K H 0.6393 0.7908 0.7426 0.123 Uiso 0.676(7) 1 calc PRD E 1
H40L H 0.6370 0.7844 0.8086 0.123 Uiso 0.676(7) 1 calc PRD E 1
C406 C 0.7054(7) 0.7195(9) 0.8022(8) 0.093(4) Uiso 0.676(7) 1 d PDU E 1
H40M H 0.6811 0.6726 0.7879 0.139 Uiso 0.676(7) 1 calc PR E 1
H40N H 0.7287 0.7162 0.8468 0.139 Uiso 0.676(7) 1 calc PR E 1
H40O H 0.7326 0.7241 0.7812 0.139 Uiso 0.676(7) 1 calc PR E 1
C407 C 0.7258(7) 0.8686(8) 0.8737(5) 0.100(4) Uiso 0.676(7) 1 d PDU E 1
H40P H 0.7593 0.8319 0.8824 0.120 Uiso 0.676(7) 1 calc PR E 1
H40Q H 0.6992 0.8466 0.8919 0.120 Uiso 0.676(7) 1 calc PR E 1
C408 C 0.7519(7) 0.9466(8) 0.9076(7) 0.098(4) Uiso 0.676(7) 1 d PDU E 1
H40R H 0.7716 0.9372 0.9520 0.147 Uiso 0.676(7) 1 calc PR E 1
H40S H 0.7194 0.9840 0.8994 0.147 Uiso 0.676(7) 1 calc PR E 1
H40T H 0.7808 0.9674 0.8926 0.147 Uiso 0.676(7) 1 calc PR E 1
C4A1 C 0.6735(12) 0.868(2) 0.8569(9) 0.102(5) Uiso 0.324(7) 1 d PDU E 2
H4A1 H 0.6869 0.9145 0.8829 0.122 Uiso 0.324(7) 1 calc PR E 2
H4A2 H 0.6921 0.8216 0.8824 0.122 Uiso 0.324(7) 1 calc PR E 2
C4A2 C 0.6044(12) 0.861(2) 0.8306(15) 0.098(6) Uiso 0.324(7) 1 d PDU E 2
H4A3 H 0.5913 0.8606 0.8646 0.147 Uiso 0.324(7) 1 calc PR E 2
H4A4 H 0.5918 0.8128 0.8069 0.147 Uiso 0.324(7) 1 calc PR E 2
H4A5 H 0.5865 0.9054 0.8036 0.147 Uiso 0.324(7) 1 calc PR E 2
C4A3 C 0.6741(15) 0.8034(13) 0.7612(13) 0.104(5) Uiso 0.324(7) 1 d PDU E 2
H4A6 H 0.6716 0.8195 0.7201 0.125 Uiso 0.324(7) 1 calc PR E 2
H4A7 H 0.6340 0.7852 0.7562 0.125 Uiso 0.324(7) 1 calc PR E 2
C4A4 C 0.7188(16) 0.735(2) 0.7849(18) 0.096(6) Uiso 0.324(7) 1 d PDU E 2
H4A8 H 0.7044 0.6912 0.7568 0.144 Uiso 0.324(7) 1 calc PR E 2
H4A9 H 0.7224 0.7202 0.8262 0.144 Uiso 0.324(7) 1 calc PR E 2
H4AX H 0.7578 0.7517 0.7869 0.144 Uiso 0.324(7) 1 calc PR E 2
C4A5 C 0.7578(6) 0.8768(18) 0.8233(18) 0.112(4) Uiso 0.324(7) 1 d PDU E 2
H4AY H 0.7679 0.8685 0.7872 0.134 Uiso 0.324(7) 1 calc PR E 2
H4AZ H 0.7774 0.8357 0.8539 0.134 Uiso 0.324(7) 1 calc PR E 2
C4A6 C 0.7805(16) 0.9584(18) 0.8523(17) 0.114(7) Uiso 0.324(7) 1 d PDU E 2
H4AA H 0.8236 0.9621 0.8638 0.171 Uiso 0.324(7) 1 calc PR E 2
H4AB H 0.7720 0.9653 0.8890 0.171 Uiso 0.324(7) 1 calc PR E 2
H4AC H 0.7601 0.9989 0.8222 0.171 Uiso 0.324(7) 1 calc PR E 2
C4A7 C 0.6626(15) 0.9307(18) 0.7528(12) 0.115(4) Uiso 0.324(7) 1 d PDU E 2
H4AD H 0.6666 0.9819 0.7730 0.138 Uiso 0.324(7) 1 calc PR E 2
H4AE H 0.6194 0.9187 0.7341 0.138 Uiso 0.324(7) 1 calc PR E 2
C4A8 C 0.6825(17) 0.942(2) 0.6985(15) 0.112(7) Uiso 0.324(7) 1 d PDU E 2
H4AF H 0.6593 0.9835 0.6716 0.168 Uiso 0.324(7) 1 calc PR E 2
H4AG H 0.6758 0.8934 0.6748 0.168 Uiso 0.324(7) 1 calc PR E 2
H4AH H 0.7250 0.9549 0.7150 0.168 Uiso 0.324(7) 1 calc PR E 2
N5 N 0.0801(2) 0.6311(3) 0.4477(2) 0.0535(15) Uani 1 1 d D . .
C501 C 0.1239(4) 0.5642(5) 0.4694(4) 0.082(2) Uani 1 1 d DU . .
H50A H 0.1007 0.5153 0.4583 0.098 Uiso 1 1 calc R . .
H50B H 0.1431 0.5663 0.5150 0.098 Uiso 1 1 calc R . .
C502 C 0.1735(4) 0.5590(5) 0.4454(4) 0.075(2) Uani 1 1 d DU . .
H50C H 0.1978 0.5128 0.4625 0.112 Uiso 1 1 calc R . .
H50D H 0.1987 0.6054 0.4580 0.112 Uiso 1 1 calc R . .
H50E H 0.1556 0.5555 0.4003 0.112 Uiso 1 1 calc R . .
C503 C 0.1173(4) 0.7064(4) 0.4607(4) 0.071(2) Uani 1 1 d DU . .
H50F H 0.1392 0.7078 0.4335 0.086 Uiso 1 1 calc R . .
H50G H 0.1472 0.7051 0.5038 0.086 Uiso 1 1 calc R . .
C504 C 0.0800(4) 0.7824(5) 0.4509(4) 0.083(3) Uani 1 1 d DU . .
H50H H 0.1067 0.8274 0.4595 0.124 Uiso 1 1 calc R . .
H50I H 0.0595 0.7828 0.4789 0.124 Uiso 1 1 calc R . .
H50J H 0.0506 0.7848 0.4082 0.124 Uiso 1 1 calc R . .
C505 C 0.0397(4) 0.6301(8) 0.4813(4) 0.105(3) Uani 1 1 d DU . .
H50K H 0.0171 0.5808 0.4714 0.126 Uiso 1 1 calc R . .
H50L H 0.0105 0.6728 0.4649 0.126 Uiso 1 1 calc R . .
C506 C 0.0698(5) 0.6382(9) 0.5523(4) 0.125(4) Uani 1 1 d DU . .
H50M H 0.0391 0.6386 0.5690 0.187 Uiso 1 1 calc R . .
H50N H 0.0924 0.6868 0.5631 0.187 Uiso 1 1 calc R . .
H50O H 0.0968 0.5944 0.5697 0.187 Uiso 1 1 calc R . .
C507 C 0.0442(4) 0.6278(5) 0.3785(3) 0.078(2) Uani 1 1 d DU . .
H50P H 0.0724 0.6241 0.3582 0.093 Uiso 1 1 calc R . .
H50Q H 0.0224 0.6775 0.3655 0.093 Uiso 1 1 calc R . .
C508 C -0.0018(5) 0.5602(6) 0.3541(5) 0.103(3) Uani 1 1 d DU . .
H50R H -0.0224 0.5640 0.3092 0.154 Uiso 1 1 calc R . .
H50S H -0.0310 0.5638 0.3727 0.154 Uiso 1 1 calc R . .
H50T H 0.0192 0.5104 0.3651 0.154 Uiso 1 1 calc R . .
N6 N 0.3725(2) 0.5133(3) 0.3711(2) 0.0455(12) Uani 1 1 d D . .
C601 C 0.4043(3) 0.5119(5) 0.3273(4) 0.073(2) Uani 1 1 d DU . .
H60A H 0.3937 0.5595 0.3018 0.088 Uiso 1 1 calc R . .
H60B H 0.3895 0.4670 0.2992 0.088 Uiso 1 1 calc R . .
C602 C 0.4732(4) 0.5065(6) 0.3597(5) 0.095(3) Uani 1 1 d DU . .
H60C H 0.4902 0.5054 0.3287 0.142 Uiso 1 1 calc R . .
H60D H 0.4843 0.4590 0.3845 0.142 Uiso 1 1 calc R . .
H60E H 0.4886 0.5517 0.3866 0.142 Uiso 1 1 calc R . .
C603 C 0.3891(4) 0.5845(4) 0.4122(3) 0.0645(19) Uani 1 1 d DU . .
H60F H 0.4326 0.5833 0.4372 0.077 Uiso 1 1 calc R . .
H60G H 0.3690 0.5810 0.4410 0.077 Uiso 1 1 calc R . .
C604 C 0.3730(4) 0.6643(4) 0.3784(4) 0.066(2) Uani 1 1 d DU . .
H60H H 0.3855 0.7062 0.4089 0.099 Uiso 1 1 calc R . .
H60I H 0.3298 0.6672 0.3545 0.099 Uiso 1 1 calc R . .
H60J H 0.3936 0.6695 0.3506 0.099 Uiso 1 1 calc R . .
C605 C 0.3057(3) 0.5131(5) 0.3299(4) 0.072(2) Uani 1 1 d DU . .
H60K H 0.2963 0.4655 0.3043 0.086 Uiso 1 1 calc R . .
H60L H 0.2968 0.5581 0.3016 0.086 Uiso 1 1 calc R . .
C606 C 0.2639(4) 0.5167(5) 0.3650(4) 0.079(2) Uani 1 1 d DU . .
H60M H 0.2223 0.5162 0.3353 0.118 Uiso 1 1 calc R . .
H60N H 0.2718 0.5645 0.3894 0.118 Uiso 1 1 calc R . .
H60O H 0.2715 0.4718 0.3924 0.118 Uiso 1 1 calc R . .
C607 C 0.3886(4) 0.4421(4) 0.4131(3) 0.068(2) Uani 1 1 d DU . .
H60P H 0.3671 0.4454 0.4406 0.082 Uiso 1 1 calc R . .
H60Q H 0.4318 0.4441 0.4395 0.082 Uiso 1 1 calc R . .
C608 C 0.3744(4) 0.3621(4) 0.3798(4) 0.069(2) Uani 1 1 d DU . .
H60R H 0.3867 0.3204 0.4106 0.104 Uiso 1 1 calc R . .
H60S H 0.3962 0.3573 0.3531 0.104 Uiso 1 1 calc R . .
H60T H 0.3315 0.3582 0.3549 0.104 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C4 Fe1 C5 96.7(3) . . ?
C4 Fe1 C11 94.9(3) . . ?
C5 Fe1 C11 98.9(3) . . ?
C4 Fe1 C12 94.1(3) . . ?
C5 Fe1 C12 98.9(3) . . ?
C11 Fe1 C12 158.9(3) . . ?
C4 Fe1 Fe3 128.3(2) . . ?
C5 Fe1 Fe3 121.4(2) . . ?
C11 Fe1 Fe3 110.35(19) . . ?
C12 Fe1 Fe3 49.95(19) . . ?
C4 Fe1 Fe2 129.4(3) . . ?
C5 Fe1 Fe2 121.0(2) . . ?
C11 Fe1 Fe2 50.32(19) . . ?
C12 Fe1 Fe2 110.06(19) . . ?
Fe3 Fe1 Fe2 60.22(3) . . ?
C4 Fe1 Fe4 80.4(3) . . ?
C5 Fe1 Fe4 177.1(2) . . ?
C11 Fe1 Fe4 81.11(19) . . ?
C12 Fe1 Fe4 81.63(19) . . ?
Fe3 Fe1 Fe4 61.01(3) . . ?
Fe2 Fe1 Fe4 61.13(3) . . ?
C4 Fe1 H1 167.7(19) . . ?
C5 Fe1 H1 95.6(19) . . ?
C11 Fe1 H1 83.8(4) . . ?
C12 Fe1 H1 83.4(4) . . ?
Fe3 Fe1 H1 42.5(12) . . ?
Fe2 Fe1 H1 42.1(12) . . ?
Fe4 Fe1 H1 87.2(18) . . ?
C8 Fe2 C9 95.3(3) . . ?
C8 Fe2 C11 95.0(3) . . ?
C9 Fe2 C11 99.6(3) . . ?
C8 Fe2 C10 96.0(3) . . ?
C9 Fe2 C10 99.3(3) . . ?
C11 Fe2 C10 157.1(3) . . ?
C8 Fe2 Fe1 129.4(2) . . ?
C9 Fe2 Fe1 121.6(2) . . ?
C11 Fe2 Fe1 49.30(17) . . ?
C10 Fe2 Fe1 109.06(19) . . ?
C8 Fe2 Fe3 129.7(2) . . ?
C9 Fe2 Fe3 122.2(3) . . ?
C11 Fe2 Fe3 108.70(18) . . ?
C10 Fe2 Fe3 49.56(19) . . ?
Fe1 Fe2 Fe3 59.59(3) . . ?
C8 Fe2 Fe4 81.1(2) . . ?
C9 Fe2 Fe4 176.4(2) . . ?
C11 Fe2 Fe4 80.68(19) . . ?
C10 Fe2 Fe4 81.3(2) . . ?
Fe1 Fe2 Fe4 61.25(3) . . ?
Fe3 Fe2 Fe4 60.85(3) . . ?
C8 Fe2 H1 168.5(19) . . ?
C9 Fe2 H1 96.3(18) . . ?
C11 Fe2 H1 82.9(4) . . ?
C10 Fe2 H1 82.3(4) . . ?
Fe1 Fe2 H1 42.2(13) . . ?
Fe3 Fe2 H1 42.1(12) . . ?
Fe4 Fe2 H1 87.3(18) . . ?
C7 Fe3 C6 96.3(3) . . ?
C7 Fe3 C10 92.8(3) . . ?
C6 Fe3 C10 101.9(3) . . ?
C7 Fe3 C12 96.2(3) . . ?
C6 Fe3 C12 94.4(3) . . ?
C10 Fe3 C12 160.3(3) . . ?
C7 Fe3 Fe1 129.6(2) . . ?
C6 Fe3 Fe1 119.8(3) . . ?
C10 Fe3 Fe1 110.58(19) . . ?
C12 Fe3 Fe1 50.78(19) . . ?
C7 Fe3 Fe2 127.2(2) . . ?
C6 Fe3 Fe2 124.3(2) . . ?
C10 Fe3 Fe2 50.49(19) . . ?
C12 Fe3 Fe2 110.85(19) . . ?
Fe1 Fe3 Fe2 60.19(3) . . ?
C7 Fe3 Fe4 79.4(2) . . ?
C6 Fe3 Fe4 174.3(2) . . ?
C10 Fe3 Fe4 82.1(2) . . ?
C12 Fe3 Fe4 82.5(2) . . ?
Fe1 Fe3 Fe4 61.61(3) . . ?
Fe2 Fe3 Fe4 61.33(3) . . ?
C7 Fe3 H1 167.0(18) . . ?
C6 Fe3 H1 96.7(18) . . ?
C10 Fe3 H1 83.2(4) . . ?
C12 Fe3 H1 84.1(4) . . ?
Fe1 Fe3 H1 42.5(12) . . ?
Fe2 Fe3 H1 42.1(12) . . ?
Fe4 Fe3 H1 87.8(18) . . ?
C3 Fe4 C1 99.8(4) . . ?
C3 Fe4 C2 99.0(4) . . ?
C1 Fe4 C2 101.5(4) . . ?
C3 Fe4 Fe3 98.7(3) . . ?
C1 Fe4 Fe3 98.9(3) . . ?
C2 Fe4 Fe3 150.1(3) . . ?
C3 Fe4 Fe2 98.6(3) . . ?
C1 Fe4 Fe2 152.3(3) . . ?
C2 Fe4 Fe2 95.8(3) . . ?
Fe3 Fe4 Fe2 57.82(3) . . ?
C3 Fe4 Fe1 152.1(3) . . ?
C1 Fe4 Fe1 98.3(3) . . ?
C2 Fe4 Fe1 98.0(3) . . ?
Fe3 Fe4 Fe1 57.39(3) . . ?
Fe2 Fe4 Fe1 57.62(3) . . ?
Fe2' Fe1' Fe3' 57.3(12) . . ?
Fe2' Fe1' Fe4' 57.6(12) . . ?
Fe3' Fe1' Fe4' 57.6(12) . . ?
Fe2' Fe1' H1 159(4) . . ?
Fe3' Fe1' H1 144(4) . . ?
Fe4' Fe1' H1 125(6) . . ?
Fe3' Fe2' Fe4' 61.1(13) . . ?
Fe3' Fe2' Fe1' 62.0(12) . . ?
Fe4' Fe2' Fe1' 63.4(12) . . ?
Fe2' Fe3' Fe4' 60.5(12) . . ?
Fe2' Fe3' Fe1' 60.7(12) . . ?
Fe4' Fe3' Fe1' 62.7(12) . . ?
Fe2' Fe4' Fe3' 58.5(12) . . ?
Fe2' Fe4' Fe1' 59.0(11) . . ?
Fe3' Fe4' Fe1' 59.7(11) . . ?
O1 C1 Fe4 177.8(9) . . ?
O2 C2 Fe4 178.0(8) . . ?
O3 C3 Fe4 175.9(8) . . ?
O4 C4 Fe1 173.2(8) . . ?
O5 C5 Fe1 175.5(7) . . ?
O6 C6 Fe3 173.3(7) . . ?
O7 C7 Fe3 172.9(6) . . ?
O8 C8 Fe2 173.6(7) . . ?
O9 C9 Fe2 174.3(7) . . ?
O10 C10 Fe3 141.3(5) . . ?
O10 C10 Fe2 138.6(5) . . ?
Fe3 C10 Fe2 79.9(2) . . ?
O11 C11 Fe1 140.3(5) . . ?
O11 C11 Fe2 139.3(5) . . ?
Fe1 C11 Fe2 80.4(2) . . ?
O12 C12 Fe3 141.1(6) . . ?
O12 C12 Fe1 139.6(6) . . ?
Fe3 C12 Fe1 79.3(2) . . ?
C24 Fe5 C25 95.3(3) . . ?
C24 Fe5 C31 95.4(3) . . ?
C25 Fe5 C31 96.7(3) . . ?
C24 Fe5 C32 94.6(3) . . ?
C25 Fe5 C32 100.0(3) . . ?
C31 Fe5 C32 159.6(3) . . ?
C24 Fe5 Fe7 128.3(2) . . ?
C25 Fe5 Fe7 123.6(2) . . ?
C31 Fe5 Fe7 110.47(19) . . ?
C32 Fe5 Fe7 50.04(19) . . ?
C24 Fe5 Fe6 129.7(2) . . ?
C25 Fe5 Fe6 120.7(2) . . ?
C31 Fe5 Fe6 50.23(18) . . ?
C32 Fe5 Fe6 110.40(19) . . ?
Fe7 Fe5 Fe6 60.40(3) . . ?
C24 Fe5 Fe8 80.7(2) . . ?
C25 Fe5 Fe8 175.4(2) . . ?
C31 Fe5 Fe8 81.56(18) . . ?
C32 Fe5 Fe8 82.58(18) . . ?
Fe7 Fe5 Fe8 61.03(3) . . ?
Fe6 Fe5 Fe8 61.34(3) . . ?
C24 Fe5 H2 170.1(18) . . ?
C25 Fe5 H2 94.6(18) . . ?
C31 Fe5 H2 84.1(4) . . ?
C32 Fe5 H2 83.0(4) . . ?
Fe7 Fe5 H2 43.8(12) . . ?
Fe6 Fe5 H2 43.8(12) . . ?
Fe8 Fe5 H2 89.5(18) . . ?
C27 Fe6 C26 95.4(3) . . ?
C27 Fe6 C30 101.4(3) . . ?
C26 Fe6 C30 95.2(3) . . ?
C27 Fe6 C31 97.5(3) . . ?
C26 Fe6 C31 95.5(3) . . ?
C30 Fe6 C31 157.3(3) . . ?
C27 Fe6 Fe5 120.6(2) . . ?
C26 Fe6 Fe5 129.6(2) . . ?
C30 Fe6 Fe5 109.11(18) . . ?
C31 Fe6 Fe5 49.42(18) . . ?
C27 Fe6 Fe7 123.2(2) . . ?
C26 Fe6 Fe7 129.2(2) . . ?
C30 Fe6 Fe7 49.46(18) . . ?
C31 Fe6 Fe7 109.02(19) . . ?
Fe5 Fe6 Fe7 59.77(3) . . ?
C27 Fe6 Fe8 176.0(2) . . ?
C26 Fe6 Fe8 81.1(2) . . ?
C30 Fe6 Fe8 80.88(19) . . ?
C31 Fe6 Fe8 81.04(19) . . ?
Fe5 Fe6 Fe8 61.18(3) . . ?
Fe7 Fe6 Fe8 60.77(3) . . ?
C27 Fe6 H2 94.2(18) . . ?
C26 Fe6 H2 170.5(18) . . ?
C30 Fe6 H2 82.7(4) . . ?
C31 Fe6 H2 83.4(4) . . ?
Fe5 Fe6 H2 43.8(12) . . ?
Fe7 Fe6 H2 43.5(12) . . ?
Fe8 Fe6 H2 89.4(18) . . ?
C29 Fe7 C28 96.1(3) . . ?
C29 Fe7 C30 93.4(3) . . ?
C28 Fe7 C30 100.1(3) . . ?
C29 Fe7 C32 96.8(3) . . ?
C28 Fe7 C32 97.0(3) . . ?
C30 Fe7 C32 159.0(3) . . ?
C29 Fe7 Fe5 127.9(2) . . ?
C28 Fe7 Fe5 123.2(2) . . ?
C30 Fe7 Fe5 109.46(18) . . ?
C32 Fe7 Fe5 50.21(19) . . ?
C29 Fe7 Fe6 126.1(2) . . ?
C28 Fe7 Fe6 124.3(2) . . ?
C30 Fe7 Fe6 49.75(18) . . ?
C32 Fe7 Fe6 109.99(19) . . ?
Fe5 Fe7 Fe6 59.83(3) . . ?
C29 Fe7 Fe8 77.6(2) . . ?
C28 Fe7 Fe8 173.7(2) . . ?
C30 Fe7 Fe8 81.36(19) . . ?
C32 Fe7 Fe8 82.89(19) . . ?
Fe5 Fe7 Fe8 61.37(3) . . ?
Fe6 Fe7 Fe8 61.27(3) . . ?
C29 Fe7 H2 167.3(18) . . ?
C28 Fe7 H2 96.5(18) . . ?
C30 Fe7 H2 82.9(4) . . ?
C32 Fe7 H2 83.2(4) . . ?
Fe5 Fe7 H2 43.8(12) . . ?
Fe6 Fe7 H2 43.4(12) . . ?
Fe8 Fe7 H2 89.8(18) . . ?
C22 Fe8 C21 100.4(4) . . ?
C22 Fe8 C23 99.9(4) . . ?
C21 Fe8 C23 99.9(4) . . ?
C22 Fe8 Fe7 98.5(3) . . ?
C21 Fe8 Fe7 150.5(2) . . ?
C23 Fe8 Fe7 99.0(3) . . ?
C22 Fe8 Fe5 98.2(3) . . ?
C21 Fe8 Fe5 97.2(3) . . ?
C23 Fe8 Fe5 152.4(3) . . ?
Fe7 Fe8 Fe5 57.60(3) . . ?
C22 Fe8 Fe6 152.0(3) . . ?
C21 Fe8 Fe6 96.7(2) . . ?
C23 Fe8 Fe6 98.8(3) . . ?
Fe7 Fe8 Fe6 57.95(3) . . ?
Fe5 Fe8 Fe6 57.48(3) . . ?
Fe6' Fe5' Fe7' 59.6(17) . . ?
Fe6' Fe5' Fe8' 58.3(17) . . ?
Fe7' Fe5' Fe8' 58.8(17) . . ?
Fe6' Fe5' H2 134(4) . . ?
Fe7' Fe5' H2 144(4) . . ?
Fe8' Fe5' H2 155(4) . . ?
Fe8' Fe6' Fe7' 60.1(17) . . ?
Fe8' Fe6' Fe5' 61.4(17) . . ?
Fe7' Fe6' Fe5' 60.6(16) . . ?
Fe8' Fe7' Fe6' 59.0(16) . . ?
Fe8' Fe7' Fe5' 60.7(17) . . ?
Fe6' Fe7' Fe5' 59.8(16) . . ?
Fe6' Fe8' Fe7' 60.9(17) . . ?
Fe6' Fe8' Fe5' 60.3(16) . . ?
Fe7' Fe8' Fe5' 60.5(16) . . ?
O21 C21 Fe8 177.8(7) . . ?
O22 C22 Fe8 177.7(8) . . ?
O23 C23 Fe8 177.2(8) . . ?
O24 C24 Fe5 173.2(7) . . ?
O25 C25 Fe5 174.5(7) . . ?
O26 C26 Fe6 175.0(6) . . ?
O27 C27 Fe6 175.1(6) . . ?
O28 C28 Fe7 174.9(6) . . ?
O29 C29 Fe7 172.0(6) . . ?
O30 C30 Fe7 139.9(5) . . ?
O30 C30 Fe6 139.3(5) . . ?
Fe7 C30 Fe6 80.8(2) . . ?
O31 C31 Fe5 140.9(5) . . ?
O31 C31 Fe6 138.7(5) . . ?
Fe5 C31 Fe6 80.4(2) . . ?
O32 C32 Fe7 140.0(5) . . ?
O32 C32 Fe5 140.2(6) . . ?
Fe7 C32 Fe5 79.7(2) . . ?
C101 N1 C107 110.8(6) . . ?
C101 N1 C103 111.9(6) . . ?
C107 N1 C103 107.4(5) . . ?
C101 N1 C105 105.7(5) . . ?
C107 N1 C105 109.9(6) . . ?
C103 N1 C105 111.2(5) . . ?
N1 C101 C102 113.9(6) . . ?
N1 C101 H10A 108.8 . . ?
C102 C101 H10A 108.8 . . ?
N1 C101 H10B 108.8 . . ?
C102 C101 H10B 108.8 . . ?
H10A C101 H10B 107.7 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N1 C103 C104 114.7(6) . . ?
N1 C103 H10F 108.6 . . ?
C104 C103 H10F 108.6 . . ?
N1 C103 H10G 108.6 . . ?
C104 C103 H10G 108.6 . . ?
H10F C103 H10G 107.6 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
N1 C105 C106 114.7(6) . . ?
N1 C105 H10K 108.6 . . ?
C106 C105 H10K 108.6 . . ?
N1 C105 H10L 108.6 . . ?
C106 C105 H10L 108.6 . . ?
H10K C105 H10L 107.6 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N1 C107 C108 115.3(6) . . ?
N1 C107 H10P 108.5 . . ?
C108 C107 H10P 108.5 . . ?
N1 C107 H10Q 108.5 . . ?
C108 C107 H10Q 108.5 . . ?
H10P C107 H10Q 107.5 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C201 N2 C205 109.6(10) . . ?
C201 N2 C203 113.1(10) . . ?
C205 N2 C203 108.1(7) . . ?
C201 N2 C207 108.0(8) . . ?
C205 N2 C207 110.2(8) . . ?
C203 N2 C207 107.8(7) . . ?
N2 C201 C202 111.0(10) . . ?
N2 C201 H20A 109.4 . . ?
C202 C201 H20A 109.4 . . ?
N2 C201 H20B 109.4 . . ?
C202 C201 H20B 109.4 . . ?
H20A C201 H20B 108.0 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N2 C203 C204 116.4(8) . . ?
N2 C203 H20F 108.2 . . ?
C204 C203 H20F 108.2 . . ?
N2 C203 H20G 108.2 . . ?
C204 C203 H20G 108.2 . . ?
H20F C203 H20G 107.3 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
N2 C205 C206 113.2(10) . . ?
N2 C205 H20K 108.9 . . ?
C206 C205 H20K 108.9 . . ?
N2 C205 H20L 108.9 . . ?
C206 C205 H20L 108.9 . . ?
H20K C205 H20L 107.8 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
N2 C207 C208 117.8(9) . . ?
N2 C207 H20P 107.9 . . ?
C208 C207 H20P 107.9 . . ?
N2 C207 H20Q 107.9 . . ?
C208 C207 H20Q 107.9 . . ?
H20P C207 H20Q 107.2 . . ?
C207 C208 H20R 109.5 . . ?
C207 C208 H20S 109.5 . . ?
H20R C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20R C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?
C307 N3 C301 108.8(5) . . ?
C307 N3 C303 110.8(6) . . ?
C301 N3 C303 108.0(5) . . ?
C307 N3 C305 109.0(5) . . ?
C301 N3 C305 111.6(5) . . ?
C303 N3 C305 108.6(5) . . ?
N3 C301 C302 115.9(6) . . ?
N3 C301 H30A 108.3 . . ?
C302 C301 H30A 108.3 . . ?
N3 C301 H30B 108.3 . . ?
C302 C301 H30B 108.3 . . ?
H30A C301 H30B 107.4 . . ?
C301 C302 H30C 109.5 . . ?
C301 C302 H30D 109.5 . . ?
H30C C302 H30D 109.5 . . ?
C301 C302 H30E 109.5 . . ?
H30C C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
N3 C303 C304 115.9(6) . . ?
N3 C303 H30F 108.3 . . ?
C304 C303 H30F 108.3 . . ?
N3 C303 H30G 108.3 . . ?
C304 C303 H30G 108.3 . . ?
H30F C303 H30G 107.4 . . ?
C303 C304 H30H 109.5 . . ?
C303 C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
C303 C304 H30J 109.5 . . ?
H30H C304 H30J 109.5 . . ?
H30I C304 H30J 109.5 . . ?
N3 C305 C306 116.4(6) . . ?
N3 C305 H30K 108.2 . . ?
C306 C305 H30K 108.2 . . ?
N3 C305 H30L 108.2 . . ?
C306 C305 H30L 108.2 . . ?
H30K C305 H30L 107.3 . . ?
C305 C306 H30M 109.5 . . ?
C305 C306 H30N 109.5 . . ?
H30M C306 H30N 109.5 . . ?
C305 C306 H30O 109.5 . . ?
H30M C306 H30O 109.5 . . ?
H30N C306 H30O 109.5 . . ?
N3 C307 C308 115.8(7) . . ?
N3 C307 H30P 108.3 . . ?
C308 C307 H30P 108.3 . . ?
N3 C307 H30Q 108.3 . . ?
C308 C307 H30Q 108.3 . . ?
H30P C307 H30Q 107.4 . . ?
C307 C308 H30R 109.5 . . ?
C307 C308 H30S 109.5 . . ?
H30R C308 H30S 109.5 . . ?
C307 C308 H30T 109.5 . . ?
H30R C308 H30T 109.5 . . ?
H30S C308 H30T 109.5 . . ?
C401 N4 C4A1 153.7(15) . . ?
C401 N4 C4A7 62.6(15) . . ?
C4A1 N4 C4A7 121.2(18) . . ?
C401 N4 C4A3 89.2(18) . . ?
C4A1 N4 C4A3 115(2) . . ?
C4A7 N4 C4A3 94.7(19) . . ?
C401 N4 C4A5 48.8(15) . . ?
C4A1 N4 C4A5 112.4(19) . . ?
C4A7 N4 C4A5 108(2) . . ?
C4A3 N4 C4A5 102.6(18) . . ?
C401 N4 C405 118.1(11) . . ?
C4A1 N4 C405 85.4(16) . . ?
C4A7 N4 C405 113.6(17) . . ?
C4A3 N4 C405 29.8(16) . . ?
C4A5 N4 C405 115.1(13) . . ?
C401 N4 C403 109.8(10) . . ?
C4A1 N4 C403 70.9(14) . . ?
C4A7 N4 C403 50.6(13) . . ?
C4A3 N4 C403 113.2(14) . . ?
C4A5 N4 C403 138.5(14) . . ?
C405 N4 C403 106.4(9) . . ?
C401 N4 C407 112.6(10) . . ?
C4A1 N4 C407 45.8(11) . . ?
C4A7 N4 C407 140.4(17) . . ?
C4A3 N4 C407 124.8(15) . . ?
C4A5 N4 C407 66.6(16) . . ?
C405 N4 C407 103.1(9) . . ?
C403 N4 C407 105.9(10) . . ?
N4 C401 C402 113.1(11) . . ?
N4 C401 H40A 109.0 . . ?
C402 C401 H40A 109.0 . . ?
N4 C401 H40B 109.0 . . ?
C402 C401 H40B 109.0 . . ?
H40A C401 H40B 107.8 . . ?
C401 C402 H40C 109.5 . . ?
C401 C402 H40D 109.5 . . ?
H40C C402 H40D 109.5 . . ?
C401 C402 H40E 109.5 . . ?
H40C C402 H40E 109.5 . . ?
H40D C402 H40E 109.5 . . ?
N4 C403 C404 126.9(11) . . ?
N4 C403 H40F 105.6 . . ?
C404 C403 H40F 105.6 . . ?
N4 C403 H40G 105.6 . . ?
C404 C403 H40G 105.6 . . ?
H40F C403 H40G 106.1 . . ?
C403 C404 H40H 109.5 . . ?
C403 C404 H40I 109.5 . . ?
H40H C404 H40I 109.5 . . ?
C403 C404 H40J 109.5 . . ?
H40H C404 H40J 109.5 . . ?
H40I C404 H40J 109.5 . . ?
N4 C405 C406 120.3(11) . . ?
N4 C405 H40K 107.3 . . ?
C406 C405 H40K 107.3 . . ?
N4 C405 H40L 107.3 . . ?
C406 C405 H40L 107.3 . . ?
H40K C405 H40L 106.9 . . ?
C405 C406 H40M 109.5 . . ?
C405 C406 H40N 109.5 . . ?
H40M C406 H40N 109.5 . . ?
C405 C406 H40O 109.5 . . ?
H40M C406 H40O 109.5 . . ?
H40N C406 H40O 109.5 . . ?
N4 C407 C408 117.0(11) . . ?
N4 C407 H40P 108.0 . . ?
C408 C407 H40P 108.0 . . ?
N4 C407 H40Q 108.0 . . ?
C408 C407 H40Q 108.0 . . ?
H40P C407 H40Q 107.3 . . ?
C407 C408 H40R 109.5 . . ?
C407 C408 H40S 109.5 . . ?
H40R C408 H40S 109.5 . . ?
C407 C408 H40T 109.5 . . ?
H40R C408 H40T 109.5 . . ?
H40S C408 H40T 109.5 . . ?
N4 C4A1 C4A2 107(2) . . ?
N4 C4A1 H4A1 110.2 . . ?
C4A2 C4A1 H4A1 110.2 . . ?
N4 C4A1 H4A2 110.2 . . ?
C4A2 C4A1 H4A2 110.2 . . ?
H4A1 C4A1 H4A2 108.5 . . ?
C4A1 C4A2 H4A3 109.5 . . ?
C4A1 C4A2 H4A4 109.5 . . ?
H4A3 C4A2 H4A4 109.5 . . ?
C4A1 C4A2 H4A5 109.5 . . ?
H4A3 C4A2 H4A5 109.5 . . ?
H4A4 C4A2 H4A5 109.5 . . ?
N4 C4A3 C4A4 113(2) . . ?
N4 C4A3 H4A6 108.9 . . ?
C4A4 C4A3 H4A6 108.9 . . ?
N4 C4A3 H4A7 108.9 . . ?
C4A4 C4A3 H4A7 108.9 . . ?
H4A6 C4A3 H4A7 107.8 . . ?
C4A3 C4A4 H4A8 109.5 . . ?
C4A3 C4A4 H4A9 109.5 . . ?
H4A8 C4A4 H4A9 109.5 . . ?
C4A3 C4A4 H4AX 109.5 . . ?
H4A8 C4A4 H4AX 109.5 . . ?
H4A9 C4A4 H4AX 109.5 . . ?
N4 C4A5 C4A6 109(2) . . ?
N4 C4A5 H4AY 109.8 . . ?
C4A6 C4A5 H4AY 109.8 . . ?
N4 C4A5 H4AZ 109.8 . . ?
C4A6 C4A5 H4AZ 109.8 . . ?
H4AY C4A5 H4AZ 108.3 . . ?
C4A5 C4A6 H4AA 109.5 . . ?
C4A5 C4A6 H4AB 109.5 . . ?
H4AA C4A6 H4AB 109.5 . . ?
C4A5 C4A6 H4AC 109.5 . . ?
H4AA C4A6 H4AC 109.5 . . ?
H4AB C4A6 H4AC 109.5 . . ?
N4 C4A7 C4A8 123(3) . . ?
N4 C4A7 H4AD 106.6 . . ?
C4A8 C4A7 H4AD 106.6 . . ?
N4 C4A7 H4AE 106.6 . . ?
C4A8 C4A7 H4AE 106.6 . . ?
H4AD C4A7 H4AE 106.6 . . ?
C4A7 C4A8 H4AF 109.5 . . ?
C4A7 C4A8 H4AG 109.5 . . ?
H4AF C4A8 H4AG 109.5 . . ?
C4A7 C4A8 H4AH 109.5 . . ?
H4AF C4A8 H4AH 109.5 . . ?
H4AG C4A8 H4AH 109.5 . . ?
C505 N5 C507 110.7(6) . . ?
C505 N5 C501 109.7(7) . . ?
C507 N5 C501 111.3(6) . . ?
C505 N5 C503 111.4(7) . . ?
C507 N5 C503 106.7(6) . . ?
C501 N5 C503 106.9(6) . . ?
N5 C501 C502 118.3(7) . . ?
N5 C501 H50A 107.7 . . ?
C502 C501 H50A 107.7 . . ?
N5 C501 H50B 107.7 . . ?
C502 C501 H50B 107.7 . . ?
H50A C501 H50B 107.1 . . ?
C501 C502 H50C 109.5 . . ?
C501 C502 H50D 109.5 . . ?
H50C C502 H50D 109.5 . . ?
C501 C502 H50E 109.5 . . ?
H50C C502 H50E 109.5 . . ?
H50D C502 H50E 109.5 . . ?
N5 C503 C504 114.5(7) . . ?
N5 C503 H50F 108.6 . . ?
C504 C503 H50F 108.6 . . ?
N5 C503 H50G 108.6 . . ?
C504 C503 H50G 108.6 . . ?
H50F C503 H50G 107.6 . . ?
C503 C504 H50H 109.5 . . ?
C503 C504 H50I 109.5 . . ?
H50H C504 H50I 109.5 . . ?
C503 C504 H50J 109.5 . . ?
H50H C504 H50J 109.5 . . ?
H50I C504 H50J 109.5 . . ?
N5 C505 C506 116.7(8) . . ?
N5 C505 H50K 108.1 . . ?
C506 C505 H50K 108.1 . . ?
N5 C505 H50L 108.1 . . ?
C506 C505 H50L 108.1 . . ?
H50K C505 H50L 107.3 . . ?
C505 C506 H50M 109.5 . . ?
C505 C506 H50N 109.5 . . ?
H50M C506 H50N 109.5 . . ?
C505 C506 H50O 109.5 . . ?
H50M C506 H50O 109.5 . . ?
H50N C506 H50O 109.5 . . ?
N5 C507 C508 116.6(7) . . ?
N5 C507 H50P 108.2 . . ?
C508 C507 H50P 108.2 . . ?
N5 C507 H50Q 108.2 . . ?
C508 C507 H50Q 108.2 . . ?
H50P C507 H50Q 107.3 . . ?
C507 C508 H50R 109.5 . . ?
C507 C508 H50S 109.5 . . ?
H50R C508 H50S 109.5 . . ?
C507 C508 H50T 109.5 . . ?
H50R C508 H50T 109.5 . . ?
H50S C508 H50T 109.5 . . ?
C603 N6 C601 111.7(6) . . ?
C603 N6 C607 107.4(5) . . ?
C601 N6 C607 111.1(6) . . ?
C603 N6 C605 110.8(6) . . ?
C601 N6 C605 105.7(5) . . ?
C607 N6 C605 110.2(6) . . ?
N6 C601 C602 114.4(7) . . ?
N6 C601 H60A 108.6 . . ?
C602 C601 H60A 108.6 . . ?
N6 C601 H60B 108.6 . . ?
C602 C601 H60B 108.6 . . ?
H60A C601 H60B 107.6 . . ?
C601 C602 H60C 109.5 . . ?
C601 C602 H60D 109.5 . . ?
H60C C602 H60D 109.5 . . ?
C601 C602 H60E 109.5 . . ?
H60C C602 H60E 109.5 . . ?
H60D C602 H60E 109.5 . . ?
N6 C603 C604 115.9(6) . . ?
N6 C603 H60F 108.3 . . ?
C604 C603 H60F 108.3 . . ?
N6 C603 H60G 108.3 . . ?
C604 C603 H60G 108.3 . . ?
H60F C603 H60G 107.4 . . ?
C603 C604 H60H 109.5 . . ?
C603 C604 H60I 109.5 . . ?
H60H C604 H60I 109.5 . . ?
C603 C604 H60J 109.5 . . ?
H60H C604 H60J 109.5 . . ?
H60I C604 H60J 109.5 . . ?
N6 C605 C606 114.9(6) . . ?
N6 C605 H60K 108.6 . . ?
C606 C605 H60K 108.6 . . ?
N6 C605 H60L 108.6 . . ?
C606 C605 H60L 108.6 . . ?
H60K C605 H60L 107.5 . . ?
C605 C606 H60M 109.5 . . ?
C605 C606 H60N 109.5 . . ?
H60M C606 H60N 109.5 . . ?
C605 C606 H60O 109.5 . . ?
H60M C606 H60O 109.5 . . ?
H60N C606 H60O 109.5 . . ?
N6 C607 C608 115.8(6) . . ?
N6 C607 H60P 108.3 . . ?
C608 C607 H60P 108.3 . . ?
N6 C607 H60Q 108.3 . . ?
C608 C607 H60Q 108.3 . . ?
H60P C607 H60Q 107.4 . . ?
C607 C608 H60R 109.5 . . ?
C607 C608 H60S 109.5 . . ?
H60R C608 H60S 109.5 . . ?
C607 C608 H60T 109.5 . . ?
H60R C608 H60T 109.5 . . ?
H60S C608 H60T 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C4 1.722(8) . ?
Fe1 C5 1.732(7) . ?
Fe1 C11 1.951(6) . ?
Fe1 C12 1.988(6) . ?
Fe1 Fe3 2.5218(12) . ?
Fe1 Fe2 2.5370(12) . ?
Fe1 Fe4 2.6337(12) . ?
Fe1 H1 1.71(3) . ?
Fe2 C8 1.725(7) . ?
Fe2 C9 1.734(8) . ?
Fe2 C11 1.980(6) . ?
Fe2 C10 1.989(7) . ?
Fe2 Fe3 2.5380(12) . ?
Fe2 Fe4 2.6308(13) . ?
Fe2 H1 1.71(3) . ?
Fe3 C7 1.726(7) . ?
Fe3 C6 1.735(8) . ?
Fe3 C10 1.962(7) . ?
Fe3 C12 1.965(7) . ?
Fe3 Fe4 2.6186(13) . ?
Fe3 H1 1.71(3) . ?
Fe4 C3 1.758(8) . ?
Fe4 C1 1.759(8) . ?
Fe4 C2 1.767(8) . ?
Fe1' Fe2' 2.55(4) . ?
Fe1' Fe3' 2.58(4) . ?
Fe1' Fe4' 2.66(4) . ?
Fe1' H1 0.49(7) . ?
Fe2' Fe3' 2.46(4) . ?
Fe2' Fe4' 2.51(4) . ?
Fe3' Fe4' 2.52(4) . ?
C1 O1 1.167(9) . ?
C2 O2 1.159(9) . ?
C3 O3 1.168(8) . ?
C4 O4 1.158(9) . ?
C5 O5 1.172(8) . ?
C6 O6 1.160(9) . ?
C7 O7 1.168(8) . ?
C8 O8 1.165(8) . ?
C9 O9 1.158(9) . ?
C10 O10 1.167(7) . ?
C11 O11 1.174(7) . ?
C12 O12 1.170(8) . ?
Fe5 C24 1.729(8) . ?
Fe5 C25 1.740(6) . ?
Fe5 C31 1.949(6) . ?
Fe5 C32 1.975(6) . ?
Fe5 Fe7 2.5286(12) . ?
Fe5 Fe6 2.5301(12) . ?
Fe5 Fe8 2.6287(12) . ?
Fe5 H2 1.75(4) . ?
Fe6 C27 1.734(7) . ?
Fe6 C26 1.736(7) . ?
Fe6 C30 1.967(6) . ?
Fe6 C31 1.973(6) . ?
Fe6 Fe7 2.5447(12) . ?
Fe6 Fe8 2.6328(12) . ?
Fe6 H2 1.75(4) . ?
Fe7 C29 1.727(7) . ?
Fe7 C28 1.746(7) . ?
Fe7 C30 1.959(6) . ?
Fe7 C32 1.970(6) . ?
Fe7 Fe8 2.6201(12) . ?
Fe7 H2 1.75(4) . ?
Fe8 C22 1.753(7) . ?
Fe8 C21 1.766(7) . ?
Fe8 C23 1.775(7) . ?
Fe5' Fe6' 2.55(6) . ?
Fe5' Fe7' 2.57(6) . ?
Fe5' Fe8' 2.57(6) . ?
Fe5' H2 0.71(6) . ?
Fe6' Fe8' 2.50(6) . ?
Fe6' Fe7' 2.54(6) . ?
Fe7' Fe8' 2.52(6) . ?
C21 O21 1.155(8) . ?
C22 O22 1.157(8) . ?
C23 O23 1.146(8) . ?
C24 O24 1.161(9) . ?
C25 O25 1.150(7) . ?
C26 O26 1.151(8) . ?
C27 O27 1.169(8) . ?
C28 O28 1.157(7) . ?
C29 O29 1.173(8) . ?
C30 O30 1.181(7) . ?
C31 O31 1.179(7) . ?
C32 O32 1.167(7) . ?
N1 C101 1.488(7) . ?
N1 C107 1.494(7) . ?
N1 C103 1.495(7) . ?
N1 C105 1.500(6) . ?
C101 C102 1.528(8) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C102 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C103 C104 1.530(7) . ?
C103 H10F 0.9700 . ?
C103 H10G 0.9700 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C104 H10J 0.9600 . ?
C105 C106 1.516(7) . ?
C105 H10K 0.9700 . ?
C105 H10L 0.9700 . ?
C106 H10M 0.9600 . ?
C106 H10N 0.9600 . ?
C106 H10O 0.9600 . ?
C107 C108 1.524(8) . ?
C107 H10P 0.9700 . ?
C107 H10Q 0.9700 . ?
C108 H10R 0.9600 . ?
C108 H10S 0.9600 . ?
C108 H10T 0.9600 . ?
N2 C201 1.465(8) . ?
N2 C205 1.472(8) . ?
N2 C203 1.480(8) . ?
N2 C207 1.488(8) . ?
C201 C202 1.550(13) . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C202 H20C 0.9600 . ?
C202 H20D 0.9600 . ?
C202 H20E 0.9600 . ?
C203 C204 1.518(11) . ?
C203 H20F 0.9700 . ?
C203 H20G 0.9700 . ?
C204 H20H 0.9600 . ?
C204 H20I 0.9600 . ?
C204 H20J 0.9600 . ?
C205 C206 1.513(13) . ?
C205 H20K 0.9700 . ?
C205 H20L 0.9700 . ?
C206 H20M 0.9600 . ?
C206 H20N 0.9600 . ?
C206 H20O 0.9600 . ?
C207 C208 1.519(11) . ?
C207 H20P 0.9700 . ?
C207 H20Q 0.9700 . ?
C208 H20R 0.9600 . ?
C208 H20S 0.9600 . ?
C208 H20T 0.9600 . ?
N3 C307 1.487(7) . ?
N3 C301 1.494(7) . ?
N3 C303 1.506(7) . ?
N3 C305 1.511(7) . ?
C301 C302 1.517(7) . ?
C301 H30A 0.9700 . ?
C301 H30B 0.9700 . ?
C302 H30C 0.9600 . ?
C302 H30D 0.9600 . ?
C302 H30E 0.9600 . ?
C303 C304 1.518(7) . ?
C303 H30F 0.9700 . ?
C303 H30G 0.9700 . ?
C304 H30H 0.9600 . ?
C304 H30I 0.9600 . ?
C304 H30J 0.9600 . ?
C305 C306 1.514(7) . ?
C305 H30K 0.9700 . ?
C305 H30L 0.9700 . ?
C306 H30M 0.9600 . ?
C306 H30N 0.9600 . ?
C306 H30O 0.9600 . ?
C307 C308 1.514(8) . ?
C307 H30P 0.9700 . ?
C307 H30Q 0.9700 . ?
C308 H30R 0.9600 . ?
C308 H30S 0.9600 . ?
C308 H30T 0.9600 . ?
N4 C401 1.457(9) . ?
N4 C4A1 1.460(10) . ?
N4 C4A7 1.471(10) . ?
N4 C4A3 1.472(10) . ?
N4 C4A5 1.484(10) . ?
N4 C405 1.491(9) . ?
N4 C403 1.495(9) . ?
N4 C407 1.506(9) . ?
C401 C402 1.527(10) . ?
C401 H40A 0.9700 . ?
C401 H40B 0.9700 . ?
C402 H40C 0.9600 . ?
C402 H40D 0.9600 . ?
C402 H40E 0.9600 . ?
C403 C404 1.512(9) . ?
C403 H40F 0.9700 . ?
C403 H40G 0.9700 . ?
C404 H40H 0.9600 . ?
C404 H40I 0.9600 . ?
C404 H40J 0.9600 . ?
C405 C406 1.517(9) . ?
C405 H40K 0.9700 . ?
C405 H40L 0.9700 . ?
C406 H40M 0.9600 . ?
C406 H40N 0.9600 . ?
C406 H40O 0.9600 . ?
C407 C408 1.533(9) . ?
C407 H40P 0.9700 . ?
C407 H40Q 0.9700 . ?
C408 H40R 0.9600 . ?
C408 H40S 0.9600 . ?
C408 H40T 0.9600 . ?
C4A1 C4A2 1.523(10) . ?
C4A1 H4A1 0.9700 . ?
C4A1 H4A2 0.9700 . ?
C4A2 H4A3 0.9600 . ?
C4A2 H4A4 0.9600 . ?
C4A2 H4A5 0.9600 . ?
C4A3 C4A4 1.516(10) . ?
C4A3 H4A6 0.9700 . ?
C4A3 H4A7 0.9700 . ?
C4A4 H4A8 0.9600 . ?
C4A4 H4A9 0.9600 . ?
C4A4 H4AX 0.9600 . ?
C4A5 C4A6 1.535(10) . ?
C4A5 H4AY 0.9700 . ?
C4A5 H4AZ 0.9700 . ?
C4A6 H4AA 0.9600 . ?
C4A6 H4AB 0.9600 . ?
C4A6 H4AC 0.9600 . ?
C4A7 C4A8 1.527(10) . ?
C4A7 H4AD 0.9700 . ?
C4A7 H4AE 0.9700 . ?
C4A8 H4AF 0.9600 . ?
C4A8 H4AG 0.9600 . ?
C4A8 H4AH 0.9600 . ?
N5 C505 1.465(7) . ?
N5 C507 1.486(7) . ?
N5 C501 1.487(7) . ?
N5 C503 1.513(7) . ?
C501 C502 1.506(8) . ?
C501 H50A 0.9700 . ?
C501 H50B 0.9700 . ?
C502 H50C 0.9600 . ?
C502 H50D 0.9600 . ?
C502 H50E 0.9600 . ?
C503 C504 1.527(8) . ?
C503 H50F 0.9700 . ?
C503 H50G 0.9700 . ?
C504 H50H 0.9600 . ?
C504 H50I 0.9600 . ?
C504 H50J 0.9600 . ?
C505 C506 1.517(8) . ?
C505 H50K 0.9700 . ?
C505 H50L 0.9700 . ?
C506 H50M 0.9600 . ?
C506 H50N 0.9600 . ?
C506 H50O 0.9600 . ?
C507 C508 1.529(8) . ?
C507 H50P 0.9700 . ?
C507 H50Q 0.9700 . ?
C508 H50R 0.9600 . ?
C508 H50S 0.9600 . ?
C508 H50T 0.9600 . ?
N6 C603 1.485(7) . ?
N6 C601 1.497(7) . ?
N6 C607 1.497(7) . ?
N6 C605 1.501(7) . ?
C601 C602 1.519(8) . ?
C601 H60A 0.9700 . ?
C601 H60B 0.9700 . ?
C602 H60C 0.9600 . ?
C602 H60D 0.9600 . ?
C602 H60E 0.9600 . ?
C603 C604 1.529(7) . ?
C603 H60F 0.9700 . ?
C603 H60G 0.9700 . ?
C604 H60H 0.9600 . ?
C604 H60I 0.9600 . ?
C604 H60J 0.9600 . ?
C605 C606 1.524(8) . ?
C605 H60K 0.9700 . ?
C605 H60L 0.9700 . ?
C606 H60M 0.9600 . ?
C606 H60N 0.9600 . ?
C606 H60O 0.9600 . ?
C607 C608 1.526(8) . ?
C607 H60P 0.9700 . ?
C607 H60Q 0.9700 . ?
C608 H60R 0.9600 . ?
C608 H60S 0.9600 . ?
C608 H60T 0.9600 . ?
