#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016497.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_7016497
loop_
_publ_author_name
'Femoni, C.'
'Iapalucci, M. C.'
'Longoni, G.'
'Zacchini, S.'
_publ_section_title
;
 The chemistry of hydridocarbonylferrates revisited: syntheses and
 structures of the new [H(2)Fe(4)(CO)(12)](2-) and [HFe(5)(CO)(14)](3-)
 anions, and the [Fe(DMF)(4)][Fe(4)(CO)(12)(μ(5)-η(2)-CO)(μ-H)](2)
 adduct containing an unprecedented isocarbonyl.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8685
_journal_page_last               8694
_journal_paper_doi               10.1039/c1dt10648a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C28 H42 Fe4 N2 O12'
_chemical_formula_weight         822.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.303(3)
_cell_angle_beta                 90.266(4)
_cell_angle_gamma                115.753(3)
_cell_formula_units_Z            4
_cell_length_a                   11.526(3)
_cell_length_b                   11.964(3)
_cell_length_c                   29.604(7)
_cell_measurement_reflns_used    6136
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.3915
_cell_measurement_theta_min      2.146
_cell_volume                     3601.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            39976
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.8278
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         15569
_refine_ls_number_restraints     533
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1395P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2580
_reflns_number_gt                7887
_reflns_number_total             15569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10648a.txt
_cod_data_source_block           p-1
_cod_original_cell_volume        3601.8(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.20527(9) 0.63540(9) 0.08690(3) 0.0548(3) Uani 1 1 d D . .
Fe2 Fe 0.37632(9) 0.78389(9) 0.15605(3) 0.0543(3) Uani 1 1 d D . .
Fe3 Fe 0.43322(9) 0.63597(9) 0.09742(3) 0.0519(3) Uani 1 1 d D . .
Fe4 Fe 0.27427(9) 0.54722(9) 0.15676(3) 0.0513(3) Uani 1 1 d D . .
H1 H 0.158(2) 0.522(3) 0.1172(14) 0.062 Uiso 1 1 d D . .
H2 H 0.4302(10) 0.6684(10) 0.1572(4) 0.062 Uiso 1 1 d D . .
C1 C 0.1317(8) 0.5008(8) 0.0409(3) 0.072(2) Uani 1 1 d . . .
C2 C 0.0715(8) 0.6664(7) 0.1034(3) 0.070(2) Uani 1 1 d . . .
C3 C 0.2618(7) 0.7522(8) 0.0527(3) 0.0660(19) Uani 1 1 d . . .
C4 C 0.4950(7) 0.8235(7) 0.1063(3) 0.0615(18) Uani 1 1 d . . .
C5 C 0.4295(8) 0.6149(7) 0.0375(3) 0.069(2) Uani 1 1 d . . .
C6 C 0.3362(7) 0.4606(7) 0.0995(2) 0.0587(17) Uani 1 1 d . . .
C7 C 0.1428(8) 0.4096(8) 0.1644(3) 0.078(2) Uani 1 1 d . . .
C8 C 0.5886(7) 0.6470(7) 0.1069(3) 0.0629(18) Uani 1 1 d . . .
C9 C 0.2405(7) 0.6892(7) 0.1934(3) 0.0622(18) Uani 1 1 d . . .
C10 C 0.4970(7) 0.8815(7) 0.2019(3) 0.0660(19) Uani 1 1 d . . .
C11 C 0.3127(7) 0.8907(7) 0.1527(2) 0.0621(18) Uani 1 1 d . . .
C12 C 0.3612(8) 0.5315(7) 0.2013(3) 0.068(2) Uani 1 1 d . . .
O1 O 0.0847(7) 0.4154(6) 0.0102(2) 0.110(2) Uani 1 1 d . . .
O2 O -0.0106(6) 0.6909(6) 0.1139(2) 0.100(2) Uani 1 1 d . . .
O3 O 0.2873(6) 0.8253(6) 0.0295(2) 0.0963(19) Uani 1 1 d . . .
O4 O 0.5639(5) 0.9083(5) 0.0903(2) 0.0867(17) Uani 1 1 d . . .
O5 O 0.4312(8) 0.5971(7) -0.0021(2) 0.110(2) Uani 1 1 d . . .
O6 O 0.3122(5) 0.3566(5) 0.08386(19) 0.0798(15) Uani 1 1 d . . .
O7 O 0.0564(6) 0.3169(6) 0.1692(3) 0.126(3) Uani 1 1 d . . .
O8 O 0.6911(5) 0.6543(6) 0.1136(2) 0.0938(19) Uani 1 1 d . . .
O9 O 0.1700(5) 0.6983(5) 0.2193(2) 0.0813(16) Uani 1 1 d . . .
O10 O 0.5739(6) 0.9427(6) 0.2312(2) 0.102(2) Uani 1 1 d . . .
O11 O 0.2734(6) 0.9653(5) 0.1530(2) 0.0847(17) Uani 1 1 d . . .
O12 O 0.4177(7) 0.5214(8) 0.2314(2) 0.114(2) Uani 1 1 d . . .
Fe5 Fe 0.63094(11) 0.26470(11) 0.32280(4) 0.0642(3) Uani 0.944(2) 1 d PDU A 1
Fe5' Fe 0.656(2) 0.2057(19) 0.3381(7) 0.065(6) Uiso 0.056(2) 1 d P A 2
Fe6 Fe 0.54930(10) 0.31297(10) 0.40355(4) 0.0675(3) Uani 1 1 d D . .
Fe7 Fe 0.79222(11) 0.42199(11) 0.39381(4) 0.0647(4) Uani 0.944(2) 1 d PD A 1
Fe8 Fe 0.67945(10) 0.18656(10) 0.39865(4) 0.0578(3) Uani 0.944(2) 1 d PD A 1
H3 H 0.648(2) 0.1486(14) 0.3414(4) 0.069 Uiso 1 1 d D B 1
H4 H 0.6929(10) 0.3303(10) 0.4305(4) 0.069 Uiso 1 1 d D C 1
Fe7' Fe 0.6567(16) 0.4305(16) 0.3598(6) 0.051(5) Uiso 0.056(2) 1 d P A 2
Fe8' Fe 0.805(2) 0.364(2) 0.4062(8) 0.070(6) Uiso 0.056(2) 1 d P A 2
C21 C 0.7490(9) 0.2531(8) 0.2855(3) 0.078(2) Uani 1 1 d . . .
C22 C 0.6156(8) 0.3914(8) 0.3048(3) 0.081(2) Uani 1 1 d U . .
C23 C 0.4844(8) 0.1378(8) 0.2927(3) 0.075(2) Uani 1 1 d . . .
C24 C 0.6517(8) 0.4872(9) 0.4005(4) 0.091(3) Uani 1 1 d U A .
C25 C 0.4097(9) 0.2866(8) 0.3687(3) 0.073(2) Uani 1 1 d . A .
C26 C 0.4895(8) 0.1319(7) 0.4022(3) 0.069(2) Uani 1 1 d . A .
C27 C 0.4850(9) 0.3355(8) 0.4578(3) 0.083(2) Uani 1 1 d . A .
C28 C 0.7006(7) 0.0514(8) 0.3774(3) 0.070(2) Uani 1 1 d . . .
C29 C 0.7139(8) 0.1730(8) 0.4536(3) 0.069(2) Uani 1 1 d . . .
C30 C 0.8963(9) 0.5268(8) 0.4436(3) 0.079(2) Uani 1 1 d . . .
C31 C 0.8678(8) 0.5175(8) 0.3550(3) 0.076(2) Uani 1 1 d . . .
C32 C 0.8698(8) 0.3133(7) 0.3843(3) 0.071(2) Uani 1 1 d . . .
O21 O 0.8213(6) 0.2422(6) 0.2605(2) 0.0983(19) Uani 1 1 d . A .
O22 O 0.6004(6) 0.4691(6) 0.2902(2) 0.0874(12) Uani 1 1 d U A .
O23 O 0.3938(6) 0.0593(6) 0.2725(2) 0.101(2) Uani 1 1 d . A .
O24 O 0.6532(6) 0.5881(6) 0.4022(2) 0.1015(19) Uani 1 1 d U . .
O25 O 0.3136(6) 0.2642(6) 0.3498(2) 0.100(2) Uani 1 1 d . . .
O26 O 0.3941(6) 0.0394(6) 0.4026(3) 0.102(2) Uani 1 1 d . . .
O27 O 0.4413(7) 0.3499(7) 0.4906(2) 0.114(2) Uani 1 1 d . . .
O28 O 0.7231(6) -0.0322(6) 0.3645(2) 0.0978(19) Uani 1 1 d . A .
O29 O 0.7343(7) 0.1575(7) 0.4889(2) 0.107(2) Uani 1 1 d . A .
O30 O 0.9675(7) 0.5973(6) 0.4728(2) 0.111(2) Uani 1 1 d . A .
O31 O 0.9204(6) 0.5864(7) 0.3301(3) 0.112(2) Uani 1 1 d . A .
O32 O 0.9594(6) 0.2915(6) 0.3749(2) 0.0960(19) Uani 1 1 d . A .
N1 N 0.9687(5) 0.9571(5) 0.2449(2) 0.0688(15) Uani 1 1 d DU . .
C101 C 1.0445(9) 0.8906(9) 0.2553(3) 0.105(3) Uani 1 1 d DU . .
H10A H 1.1215 0.9190 0.2389 0.126 Uiso 1 1 calc R . .
H10B H 0.9936 0.8008 0.2431 0.126 Uiso 1 1 calc R . .
C102 C 1.0863(11) 0.9077(11) 0.3061(3) 0.121(3) Uani 1 1 d DU . .
H10C H 1.1361 0.8620 0.3088 0.181 Uiso 1 1 calc R . .
H10D H 1.0111 0.8756 0.3227 0.181 Uiso 1 1 calc R . .
H10E H 1.1379 0.9960 0.3188 0.181 Uiso 1 1 calc R . .
C103 C 0.8496(8) 0.9185(8) 0.2691(3) 0.108(3) Uani 1 1 d DU . .
H10F H 0.8007 0.9609 0.2601 0.129 Uiso 1 1 calc R . .
H10G H 0.8743 0.9483 0.3020 0.129 Uiso 1 1 calc R . .
C104 C 0.7601(10) 0.7751(8) 0.2601(4) 0.129(4) Uani 1 1 d DU . .
H10H H 0.6854 0.7597 0.2769 0.193 Uiso 1 1 calc R . .
H10I H 0.8059 0.7320 0.2701 0.193 Uiso 1 1 calc R . .
H10J H 0.7333 0.7442 0.2278 0.193 Uiso 1 1 calc R . .
C105 C 0.9351(9) 0.9206(9) 0.1937(3) 0.105(3) Uani 1 1 d DU . .
H10K H 0.8855 0.8293 0.1851 0.126 Uiso 1 1 calc R . .
H10L H 1.0145 0.9439 0.1785 0.126 Uiso 1 1 calc R . .
C106 C 0.8570(9) 0.9832(10) 0.1761(4) 0.113(3) Uani 1 1 d DU . .
H10M H 0.8389 0.9564 0.1432 0.170 Uiso 1 1 calc R . .
H10N H 0.9061 1.0736 0.1839 0.170 Uiso 1 1 calc R . .
H10O H 0.7771 0.9586 0.1902 0.170 Uiso 1 1 calc R . .
C107 C 1.0453(7) 1.0980(6) 0.2588(3) 0.087(2) Uani 1 1 d DU . .
H10P H 1.0689 1.1196 0.2918 0.105 Uiso 1 1 calc R . .
H10Q H 0.9905 1.1372 0.2526 0.105 Uiso 1 1 calc R . .
C108 C 1.1696(7) 1.1546(8) 0.2342(3) 0.089(2) Uani 1 1 d DU . .
H10R H 1.2123 1.2449 0.2448 0.134 Uiso 1 1 calc R . .
H10S H 1.1474 1.1353 0.2015 0.134 Uiso 1 1 calc R . .
H10T H 1.2263 1.1190 0.2410 0.134 Uiso 1 1 calc R . .
N2 N 0.6648(5) 0.2987(5) 0.1309(2) 0.0700(15) Uani 1 1 d DU . .
C201 C 0.7529(9) 0.2378(9) 0.1198(4) 0.119(3) Uani 1 1 d DU . .
H20A H 0.7016 0.1478 0.1080 0.143 Uiso 1 1 calc R . .
H20B H 0.8033 0.2476 0.1479 0.143 Uiso 1 1 calc R . .
C202 C 0.8459(10) 0.2962(12) 0.0838(4) 0.162(5) Uani 1 1 d DU . .
H20C H 0.9010 0.2549 0.0778 0.243 Uiso 1 1 calc R . .
H20D H 0.8978 0.3850 0.0956 0.243 Uiso 1 1 calc R . .
H20E H 0.7964 0.2848 0.0558 0.243 Uiso 1 1 calc R . .
C203 C 0.7432(9) 0.4348(7) 0.1507(3) 0.104(3) Uani 1 1 d DU . .
H20F H 0.6847 0.4728 0.1580 0.124 Uiso 1 1 calc R . .
H20G H 0.7947 0.4743 0.1271 0.124 Uiso 1 1 calc R . .
C204 C 0.8338(9) 0.4668(9) 0.1936(3) 0.100(3) Uani 1 1 d DU . .
H20H H 0.8796 0.5572 0.2035 0.150 Uiso 1 1 calc R . .
H20I H 0.8946 0.4326 0.1867 0.150 Uiso 1 1 calc R . .
H20J H 0.7843 0.4309 0.2178 0.150 Uiso 1 1 calc R . .
C205 C 0.5783(9) 0.2312(10) 0.1645(3) 0.112(3) Uani 1 1 d DU . .
H20K H 0.6311 0.2417 0.1920 0.135 Uiso 1 1 calc R . .
H20L H 0.5347 0.1414 0.1510 0.135 Uiso 1 1 calc R . .
C206 C 0.4762(10) 0.2776(12) 0.1784(4) 0.141(4) Uani 1 1 d DU . .
H20M H 0.4235 0.2296 0.1996 0.211 Uiso 1 1 calc R . .
H20N H 0.4227 0.2667 0.1514 0.211 Uiso 1 1 calc R . .
H20O H 0.5184 0.3657 0.1929 0.211 Uiso 1 1 calc R . .
C207 C 0.5890(9) 0.2871(8) 0.0885(3) 0.104(3) Uani 1 1 d DU . .
H20P H 0.6487 0.3313 0.0676 0.125 Uiso 1 1 calc R . .
H20Q H 0.5351 0.3301 0.0965 0.125 Uiso 1 1 calc R . .
C208 C 0.5029(8) 0.1531(8) 0.0630(3) 0.100(3) Uani 1 1 d DU . .
H20R H 0.4587 0.1558 0.0360 0.149 Uiso 1 1 calc R . .
H20S H 0.4407 0.1090 0.0828 0.149 Uiso 1 1 calc R . .
H20T H 0.5549 0.1097 0.0542 0.149 Uiso 1 1 calc R . .
N3 N 0.3209(5) 0.6455(5) 0.37506(18) 0.0654(13) Uani 1 1 d DU . .
C301 C 0.4552(9) 0.7000(12) 0.3952(4) 0.083(3) Uiso 0.572(6) 1 d PDU D 1
H30A H 0.5108 0.7263 0.3709 0.099 Uiso 0.572(6) 1 calc PR D 1
H30B H 0.4683 0.6324 0.4047 0.099 Uiso 0.572(6) 1 calc PR D 1
C302 C 0.5026(16) 0.8106(14) 0.4358(5) 0.093(4) Uiso 0.572(6) 1 d PDU D 1
H30C H 0.5921 0.8362 0.4446 0.140 Uiso 0.572(6) 1 calc PR D 1
H30D H 0.4527 0.7857 0.4612 0.140 Uiso 0.572(6) 1 calc PR D 1
H30E H 0.4930 0.8800 0.4272 0.140 Uiso 0.572(6) 1 calc PR D 1
C303 C 0.2237(11) 0.6036(12) 0.4083(4) 0.075(3) Uiso 0.572(6) 1 d PDU D 1
H30F H 0.1387 0.5587 0.3914 0.090 Uiso 0.572(6) 1 calc PR D 1
H30G H 0.2263 0.6781 0.4286 0.090 Uiso 0.572(6) 1 calc PR D 1
C304 C 0.240(2) 0.5183(19) 0.4378(7) 0.091(4) Uiso 0.572(6) 1 d PDU D 1
H30H H 0.1720 0.4946 0.4579 0.137 Uiso 0.572(6) 1 calc PR D 1
H30I H 0.3222 0.5630 0.4560 0.137 Uiso 0.572(6) 1 calc PR D 1
H30J H 0.2368 0.4436 0.4182 0.137 Uiso 0.572(6) 1 calc PR D 1
C305 C 0.3020(12) 0.5381(11) 0.3369(4) 0.083(3) Uiso 0.572(6) 1 d PDU D 1
H30K H 0.3231 0.4793 0.3498 0.100 Uiso 0.572(6) 1 calc PR D 1
H30L H 0.3647 0.5711 0.3151 0.100 Uiso 0.572(6) 1 calc PR D 1
C306 C 0.1709(16) 0.4636(17) 0.3103(7) 0.096(4) Uiso 0.572(6) 1 d PDU D 1
H30M H 0.1726 0.3976 0.2869 0.144 Uiso 0.572(6) 1 calc PR D 1
H30N H 0.1491 0.5190 0.2960 0.144 Uiso 0.572(6) 1 calc PR D 1
H30O H 0.1073 0.4269 0.3309 0.144 Uiso 0.572(6) 1 calc PR D 1
C307 C 0.2953(12) 0.7410(11) 0.3555(4) 0.075(3) Uiso 0.572(6) 1 d PDU D 1
H30P H 0.3073 0.8107 0.3805 0.090 Uiso 0.572(6) 1 calc PR D 1
H30Q H 0.2053 0.7017 0.3432 0.090 Uiso 0.572(6) 1 calc PR D 1
C308 C 0.3789(14) 0.7950(14) 0.3178(5) 0.080(4) Uiso 0.572(6) 1 d PDU D 1
H30R H 0.3539 0.8535 0.3072 0.120 Uiso 0.572(6) 1 calc PR D 1
H30S H 0.3672 0.7274 0.2925 0.120 Uiso 0.572(6) 1 calc PR D 1
H30T H 0.4681 0.8383 0.3298 0.120 Uiso 0.572(6) 1 calc PR D 1
C311 C 0.3338(14) 0.7570(12) 0.4103(5) 0.074(3) Uiso 0.428(6) 1 d PDU D 2
H31A H 0.2640 0.7281 0.4300 0.089 Uiso 0.428(6) 1 calc PR D 2
H31B H 0.3211 0.8157 0.3945 0.089 Uiso 0.428(6) 1 calc PR D 2
C312 C 0.4614(16) 0.8303(18) 0.4413(6) 0.079(5) Uiso 0.428(6) 1 d PDU D 2
H31C H 0.4588 0.9007 0.4619 0.119 Uiso 0.428(6) 1 calc PR D 2
H31D H 0.5319 0.8609 0.4225 0.119 Uiso 0.428(6) 1 calc PR D 2
H31E H 0.4733 0.7752 0.4588 0.119 Uiso 0.428(6) 1 calc PR D 2
C313 C 0.3424(16) 0.5560(15) 0.3992(6) 0.079(3) Uiso 0.428(6) 1 d PDU D 2
H31F H 0.4283 0.6011 0.4154 0.095 Uiso 0.428(6) 1 calc PR D 2
H31G H 0.3432 0.4886 0.3757 0.095 Uiso 0.428(6) 1 calc PR D 2
C314 C 0.250(3) 0.495(3) 0.4333(9) 0.097(6) Uiso 0.428(6) 1 d PDU D 2
H31H H 0.2756 0.4382 0.4451 0.145 Uiso 0.428(6) 1 calc PR D 2
H31I H 0.1639 0.4477 0.4182 0.145 Uiso 0.428(6) 1 calc PR D 2
H31J H 0.2517 0.5588 0.4583 0.145 Uiso 0.428(6) 1 calc PR D 2
C315 C 0.1880(10) 0.5879(15) 0.3525(5) 0.078(3) Uiso 0.428(6) 1 d PDU D 2
H31K H 0.1689 0.6555 0.3464 0.094 Uiso 0.428(6) 1 calc PR D 2
H31L H 0.1291 0.5467 0.3741 0.094 Uiso 0.428(6) 1 calc PR D 2
C316 C 0.159(2) 0.491(2) 0.3074(7) 0.087(5) Uiso 0.428(6) 1 d PDU D 2
H31M H 0.0700 0.4602 0.2960 0.130 Uiso 0.428(6) 1 calc PR D 2
H31N H 0.1744 0.4220 0.3128 0.130 Uiso 0.428(6) 1 calc PR D 2
H31O H 0.2138 0.5310 0.2850 0.130 Uiso 0.428(6) 1 calc PR D 2
C317 C 0.4252(13) 0.6851(16) 0.3445(5) 0.079(3) Uiso 0.428(6) 1 d PDU D 2
H31P H 0.4214 0.6091 0.3249 0.094 Uiso 0.428(6) 1 calc PR D 2
H31Q H 0.5068 0.7247 0.3636 0.094 Uiso 0.428(6) 1 calc PR D 2
C318 C 0.429(2) 0.7749(17) 0.3134(6) 0.082(5) Uiso 0.428(6) 1 d PDU D 2
H31R H 0.4999 0.7894 0.2946 0.123 Uiso 0.428(6) 1 calc PR D 2
H31S H 0.4400 0.8539 0.3319 0.123 Uiso 0.428(6) 1 calc PR D 2
H31T H 0.3494 0.7379 0.2939 0.123 Uiso 0.428(6) 1 calc PR D 2
N4 N 0.0000 0.0000 0.5000 0.084(3) Uiso 1 2 d SDU . .
C401 C 0.1055(15) 0.0769(19) 0.5372(6) 0.141(6) Uiso 0.50 1 d PDU E -1
H40A H 0.1809 0.1295 0.5233 0.169 Uiso 0.50 1 calc PR E -1
H40B H 0.1278 0.0196 0.5506 0.169 Uiso 0.50 1 calc PR E -1
C402 C 0.079(3) 0.162(2) 0.5759(7) 0.156(8) Uiso 0.50 1 d PDU E -1
H40C H 0.1548 0.2078 0.5976 0.234 Uiso 0.50 1 calc PR E -1
H40D H 0.0079 0.1112 0.5913 0.234 Uiso 0.50 1 calc PR E -1
H40E H 0.0588 0.2206 0.5635 0.234 Uiso 0.50 1 calc PR E -1
C403 C -0.1185(12) -0.0880(18) 0.5164(7) 0.132(6) Uiso 0.50 1 d PDU E -1
H40F H -0.1698 -0.1542 0.4904 0.159 Uiso 0.50 1 calc PR E -1
H40G H -0.1682 -0.0425 0.5275 0.159 Uiso 0.50 1 calc PR E -1
C404 C -0.099(3) -0.151(3) 0.5549(9) 0.156(9) Uiso 0.50 1 d PDU E -1
H40H H -0.1817 -0.2111 0.5615 0.234 Uiso 0.50 1 calc PR E -1
H40I H -0.0568 -0.0870 0.5821 0.234 Uiso 0.50 1 calc PR E -1
H40J H -0.0467 -0.1930 0.5450 0.234 Uiso 0.50 1 calc PR E -1
C405 C -0.0178(17) 0.0822(17) 0.4720(7) 0.120(6) Uiso 0.50 1 d PDU E -1
H40K H -0.0694 0.1198 0.4882 0.144 Uiso 0.50 1 calc PR E -1
H40L H -0.0675 0.0295 0.4433 0.144 Uiso 0.50 1 calc PR E -1
C406 C 0.104(2) 0.188(2) 0.4606(10) 0.144(9) Uiso 0.50 1 d PDU E -1
H40M H 0.0810 0.2361 0.4426 0.216 Uiso 0.50 1 calc PR E -1
H40N H 0.1549 0.1531 0.4434 0.216 Uiso 0.50 1 calc PR E -1
H40O H 0.1537 0.2433 0.4887 0.216 Uiso 0.50 1 calc PR E -1
C407 C 0.0582(19) -0.0756(19) 0.4727(6) 0.131(6) Uiso 0.50 1 d PDU E -1
H40P H 0.0500 -0.1397 0.4901 0.157 Uiso 0.50 1 calc PR E -1
H40Q H 0.1499 -0.0191 0.4751 0.157 Uiso 0.50 1 calc PR E -1
C408 C 0.025(3) -0.144(2) 0.4232(6) 0.148(8) Uiso 0.50 1 d PDU E -1
H40R H 0.0849 -0.1785 0.4146 0.223 Uiso 0.50 1 calc PR E -1
H40S H 0.0301 -0.0860 0.4038 0.223 Uiso 0.50 1 calc PR E -1
H40T H -0.0612 -0.2116 0.4194 0.223 Uiso 0.50 1 calc PR E -1
N5 N 1.0000 0.0000 0.0000 0.0557(18) Uiso 1 2 d SDU . .
C501 C 0.9681(15) -0.0722(13) -0.0489(3) 0.077(4) Uiso 0.50 1 d PDU F -1
H50A H 0.9232 -0.1612 -0.0475 0.092 Uiso 0.50 1 calc PR F -1
H50B H 1.0498 -0.0593 -0.0612 0.092 Uiso 0.50 1 calc PR F -1
C502 C 0.8898(18) -0.050(2) -0.0849(6) 0.089(5) Uiso 0.50 1 d PDU F -1
H50C H 0.8801 -0.1070 -0.1136 0.133 Uiso 0.50 1 calc PR F -1
H50D H 0.9339 0.0355 -0.0889 0.133 Uiso 0.50 1 calc PR F -1
H50E H 0.8060 -0.0663 -0.0748 0.133 Uiso 0.50 1 calc PR F -1
C503 C 1.0622(12) 0.1364(8) -0.0023(5) 0.076(4) Uiso 0.50 1 d PDU F -1
H50F H 1.0753 0.1843 0.0290 0.091 Uiso 0.50 1 calc PR F -1
H50G H 1.0004 0.1523 -0.0192 0.091 Uiso 0.50 1 calc PR F -1
C504 C 1.1897(13) 0.1923(16) -0.0234(6) 0.076(4) Uiso 0.50 1 d PDU F -1
H50H H 1.2174 0.2814 -0.0215 0.114 Uiso 0.50 1 calc PR F -1
H50I H 1.1785 0.1511 -0.0552 0.114 Uiso 0.50 1 calc PR F -1
H50J H 1.2538 0.1799 -0.0070 0.114 Uiso 0.50 1 calc PR F -1
C505 C 1.0792(13) -0.0446(13) 0.0227(4) 0.072(4) Uiso 0.50 1 d PDU F -1
H50K H 1.1562 -0.0281 0.0066 0.087 Uiso 0.50 1 calc PR F -1
H50L H 1.0313 -0.1357 0.0195 0.087 Uiso 0.50 1 calc PR F -1
C506 C 1.1211(19) 0.0134(18) 0.0738(4) 0.087(5) Uiso 0.50 1 d PDU F -1
H50M H 1.1729 -0.0219 0.0853 0.131 Uiso 0.50 1 calc PR F -1
H50N H 1.0460 -0.0047 0.0905 0.131 Uiso 0.50 1 calc PR F -1
H50O H 1.1709 0.1035 0.0776 0.131 Uiso 0.50 1 calc PR F -1
C507 C 0.8760(9) -0.0213(11) 0.0205(5) 0.065(3) Uiso 0.50 1 d PDU F -1
H50P H 0.8299 0.0090 0.0023 0.078 Uiso 0.50 1 calc PR F -1
H50Q H 0.8972 0.0317 0.0511 0.078 Uiso 0.50 1 calc PR F -1
C508 C 0.7830(14) -0.1553(12) 0.0249(6) 0.075(4) Uiso 0.50 1 d PDU F -1
H50R H 0.7078 -0.1547 0.0385 0.112 Uiso 0.50 1 calc PR F -1
H50S H 0.8250 -0.1863 0.0440 0.112 Uiso 0.50 1 calc PR F -1
H50T H 0.7576 -0.2093 -0.0051 0.112 Uiso 0.50 1 calc PR F -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C3 Fe1 C1 97.4(3) . .
C3 Fe1 C2 93.9(4) . .
C1 Fe1 C2 102.2(3) . .
C3 Fe1 Fe2 92.4(2) . .
C1 Fe1 Fe2 155.3(2) . .
C2 Fe1 Fe2 99.7(2) . .
C3 Fe1 Fe3 93.1(2) . .
C1 Fe1 Fe3 98.7(2) . .
C2 Fe1 Fe3 156.8(3) . .
Fe2 Fe1 Fe3 57.98(4) . .
C3 Fe1 Fe4 144.5(2) . .
C1 Fe1 Fe4 105.1(2) . .
C2 Fe1 Fe4 107.5(3) . .
Fe2 Fe1 Fe4 56.89(4) . .
Fe3 Fe1 Fe4 56.86(3) . .
C3 Fe1 H1 176(2) . .
C1 Fe1 H1 80.7(15) . .
C2 Fe1 H1 89.7(18) . .
Fe2 Fe1 H1 88.1(9) . .
Fe3 Fe1 H1 84.0(12) . .
Fe4 Fe1 H1 34.4(4) . .
C11 Fe2 C10 96.4(3) . .
C11 Fe2 C9 92.9(3) . .
C10 Fe2 C9 97.8(3) . .
C11 Fe2 C4 98.6(3) . .
C10 Fe2 C4 95.3(3) . .
C9 Fe2 C4 161.5(3) . .
C11 Fe2 Fe3 134.9(2) . .
C10 Fe2 Fe3 115.9(2) . .
C9 Fe2 Fe3 111.5(2) . .
C4 Fe2 Fe3 50.5(2) . .
C11 Fe2 Fe4 133.4(2) . .
C10 Fe2 Fe4 115.0(3) . .
C9 Fe2 Fe4 51.4(2) . .
C4 Fe2 Fe4 110.9(2) . .
Fe3 Fe2 Fe4 60.32(4) . .
C11 Fe2 Fe1 85.8(2) . .
C10 Fe2 Fe1 177.4(2) . .
C9 Fe2 Fe1 83.5(2) . .
C4 Fe2 Fe1 82.9(2) . .
Fe3 Fe2 Fe1 61.48(4) . .
Fe4 Fe2 Fe1 64.00(4) . .
C11 Fe2 H2 176.0(4) . .
C10 Fe2 H2 87.4(4) . .
C9 Fe2 H2 85.5(4) . .
C4 Fe2 H2 82.1(4) . .
Fe3 Fe2 H2 43.1(3) . .
Fe4 Fe2 H2 43.1(3) . .
Fe1 Fe2 H2 90.4(4) . .
C5 Fe3 C8 96.4(3) . .
C5 Fe3 C6 96.3(3) . .
C8 Fe3 C6 97.9(3) . .
C5 Fe3 C4 93.5(3) . .
C8 Fe3 C4 94.3(3) . .
C6 Fe3 C4 163.4(3) . .
C5 Fe3 Fe2 130.7(2) . .
C8 Fe3 Fe2 115.7(2) . .
C6 Fe3 Fe2 113.8(2) . .
C4 Fe3 Fe2 50.2(2) . .
C5 Fe3 Fe4 136.8(3) . .
C8 Fe3 Fe4 116.3(2) . .
C6 Fe3 Fe4 54.1(2) . .
C4 Fe3 Fe4 110.1(2) . .
Fe2 Fe3 Fe4 59.97(4) . .
C5 Fe3 Fe1 85.7(2) . .
C8 Fe3 Fe1 176.0(2) . .
C6 Fe3 Fe1 85.3(2) . .
C4 Fe3 Fe1 82.12(19) . .
Fe2 Fe3 Fe1 60.55(4) . .
Fe4 Fe3 Fe1 63.54(4) . .
C5 Fe3 H2 173.9(4) . .
C8 Fe3 H2 88.0(4) . .
C6 Fe3 H2 87.2(4) . .
C4 Fe3 H2 81.9(4) . .
Fe2 Fe3 H2 43.2(3) . .
Fe4 Fe3 H2 42.9(3) . .
Fe1 Fe3 H2 89.7(4) . .
C12 Fe4 C7 88.4(4) . .
C12 Fe4 C9 96.8(3) . .
C7 Fe4 C9 104.1(4) . .
C12 Fe4 C6 99.8(3) . .
C7 Fe4 C6 96.2(4) . .
C9 Fe4 C6 154.0(3) . .
C12 Fe4 Fe2 105.6(3) . .
C7 Fe4 Fe2 150.4(3) . .
C9 Fe4 Fe2 49.2(2) . .
C6 Fe4 Fe2 106.6(2) . .
C12 Fe4 Fe3 107.0(3) . .
C7 Fe4 Fe3 141.4(3) . .
C9 Fe4 Fe3 108.7(2) . .
C6 Fe4 Fe3 47.1(2) . .
Fe2 Fe4 Fe3 59.71(4) . .
C12 Fe4 Fe1 162.8(3) . .
C7 Fe4 Fe1 108.8(3) . .
C9 Fe4 Fe1 79.2(2) . .
C6 Fe4 Fe1 79.13(18) . .
Fe2 Fe4 Fe1 59.10(4) . .
Fe3 Fe4 Fe1 59.59(4) . .
C12 Fe4 H1 162.8(5) . .
C7 Fe4 H1 74.5(5) . .
C9 Fe4 H1 89(2) . .
C6 Fe4 H1 81(2) . .
Fe2 Fe4 H1 90.2(9) . .
Fe3 Fe4 H1 86.5(13) . .
Fe1 Fe4 H1 34.3(4) . .
C12 Fe4 H2 76.5(4) . .
C7 Fe4 H2 163.9(4) . .
C9 Fe4 H2 83.5(4) . .
C6 Fe4 H2 81.1(4) . .
Fe2 Fe4 H2 43.1(3) . .
Fe3 Fe4 H2 42.7(3) . .
Fe1 Fe4 H2 86.4(4) . .
H1 Fe4 H2 120.4(6) . .
O1 C1 Fe1 178.3(8) . .
O2 C2 Fe1 177.3(7) . .
O3 C3 Fe1 174.0(7) . .
O4 C4 Fe2 141.4(6) . .
O4 C4 Fe3 139.3(6) . .
Fe2 C4 Fe3 79.3(3) . .
O5 C5 Fe3 175.9(7) . .
O6 C6 Fe3 147.9(6) . .
O6 C6 Fe4 133.3(6) . .
Fe3 C6 Fe4 78.8(3) . .
O7 C7 Fe4 178.9(9) . .
O8 C8 Fe3 179.3(7) . .
O9 C9 Fe2 143.5(6) . .
O9 C9 Fe4 136.9(6) . .
Fe2 C9 Fe4 79.3(3) . .
O10 C10 Fe2 179.3(8) . .
O11 C11 Fe2 176.1(7) . .
O12 C12 Fe4 178.9(7) . .
C22 Fe5 C21 98.7(4) . .
C22 Fe5 C23 97.9(4) . .
C21 Fe5 C23 101.3(4) . .
C22 Fe5 Fe7 90.8(3) . .
C21 Fe5 Fe7 97.7(3) . .
C23 Fe5 Fe7 157.6(3) . .
C22 Fe5 Fe6 92.0(3) . .
C21 Fe5 Fe6 154.1(3) . .
C23 Fe5 Fe6 100.5(3) . .
Fe7 Fe5 Fe6 58.38(5) . .
C22 Fe5 Fe8 142.9(3) . .
C21 Fe5 Fe8 103.5(3) . .
C23 Fe5 Fe8 106.2(3) . .
Fe7 Fe5 Fe8 57.34(5) . .
Fe6 Fe5 Fe8 56.58(4) . .
C22 Fe5 H3 178.2(6) . .
C21 Fe5 H3 81.9(7) . .
C23 Fe5 H3 83.6(7) . .
Fe7 Fe5 H3 87.4(5) . .
Fe6 Fe5 H3 86.7(5) . .
Fe8 Fe5 H3 35.3(4) . .
C32 Fe5' Fe8' 29.2(6) . .
C32 Fe5' Fe7' 84.2(7) . .
Fe8' Fe5' Fe7' 61.4(8) . .
C32 Fe5' Fe6 91.6(7) . .
Fe8' Fe5' Fe6 62.7(7) . .
Fe7' Fe5' Fe6 45.7(5) . .
C32 Fe5' H3 91(3) . .
Fe8' Fe5' H3 105(2) . .
Fe7' Fe5' H3 156(3) . .
Fe6 Fe5' H3 112(3) . .
C25 Fe6 C27 95.6(4) . .
C25 Fe6 C24 97.7(4) . .
C27 Fe6 C24 98.8(4) . .
C25 Fe6 C26 93.0(3) . .
C27 Fe6 C26 92.1(4) . .
C24 Fe6 C26 163.9(4) . .
C25 Fe6 Fe7' 86.3(5) . .
C27 Fe6 Fe7' 135.4(6) . .
C24 Fe6 Fe7' 37.3(5) . .
C26 Fe6 Fe7' 132.4(5) . .
C25 Fe6 Fe8 130.2(2) . .
C27 Fe6 Fe8 115.8(3) . .
C24 Fe6 Fe8 113.2(3) . .
C26 Fe6 Fe8 50.9(2) . .
Fe7' Fe6 Fe8 95.3(5) . .
C25 Fe6 Fe7 132.4(3) . .
C27 Fe6 Fe7 122.5(3) . .
C24 Fe6 Fe7 52.8(3) . .
C26 Fe6 Fe7 111.2(2) . .
Fe7' Fe6 Fe7 46.9(4) . .
Fe8 Fe6 Fe7 60.43(5) . .
C25 Fe6 Fe5 82.6(3) . .
C27 Fe6 Fe5 176.2(3) . .
C24 Fe6 Fe5 84.7(3) . .
C26 Fe6 Fe5 84.7(2) . .
Fe7' Fe6 Fe5 48.0(5) . .
Fe8 Fe6 Fe5 63.52(4) . .
Fe7 Fe6 Fe5 60.78(4) . .
C25 Fe6 Fe5' 97.7(5) . .
C27 Fe6 Fe5' 156.3(5) . .
C24 Fe6 Fe5' 98.7(5) . .
C26 Fe6 Fe5' 67.8(5) . .
Fe7' Fe6 Fe5' 65.2(6) . .
Fe8 Fe6 Fe5' 41.7(5) . .
Fe7 Fe6 Fe5' 59.0(4) . .
Fe5 Fe6 Fe5' 22.2(5) . .
C25 Fe6 Fe8' 146.2(6) . .
C27 Fe6 Fe8' 117.2(5) . .
C24 Fe6 Fe8' 70.5(6) . .
C26 Fe6 Fe8' 94.0(6) . .
Fe7' Fe6 Fe8' 64.9(7) . .
Fe8 Fe6 Fe8' 43.3(5) . .
Fe7 Fe6 Fe8' 19.2(5) . .
Fe5 Fe6 Fe8' 65.2(5) . .
Fe5' Fe6 Fe8' 55.2(6) . .
C25 Fe6 H4 171.9(4) . .
C27 Fe6 H4 92.2(5) . .
C24 Fe6 H4 83.0(4) . .
C26 Fe6 H4 84.8(4) . .
Fe7' Fe6 H4 89.5(6) . .
Fe8 Fe6 H4 43.4(3) . .
Fe7 Fe6 H4 42.6(3) . .
Fe5 Fe6 H4 89.4(4) . .
Fe5' Fe6 H4 74.2(6) . .
Fe8' Fe6 H4 26.9(6) . .
C31 Fe7 C30 96.1(4) . .
C31 Fe7 C32 99.7(4) . .
C30 Fe7 C32 96.6(4) . .
C31 Fe7 C24 92.0(4) . .
C30 Fe7 C24 96.7(4) . .
C32 Fe7 C24 161.2(4) . .
C31 Fe7 Fe6 127.7(3) . .
C30 Fe7 Fe6 116.8(3) . .
C32 Fe7 Fe6 114.4(2) . .
C24 Fe7 Fe6 47.3(3) . .
C31 Fe7 Fe8 140.2(3) . .
C30 Fe7 Fe8 115.6(3) . .
C32 Fe7 Fe8 55.4(2) . .
C24 Fe7 Fe8 106.6(3) . .
Fe6 Fe7 Fe8 59.26(4) . .
C31 Fe7 Fe5 85.9(3) . .
C30 Fe7 Fe5 177.6(3) . .
C32 Fe7 Fe5 84.4(3) . .
C24 Fe7 Fe5 81.8(3) . .
Fe6 Fe7 Fe5 60.84(4) . .
Fe8 Fe7 Fe5 63.15(4) . .
C31 Fe7 H4 170.0(4) . .
C30 Fe7 H4 88.3(5) . .
C32 Fe7 H4 88.8(4) . .
C24 Fe7 H4 78.5(4) . .
Fe6 Fe7 H4 42.7(3) . .
Fe8 Fe7 H4 42.7(3) . .
Fe5 Fe7 H4 89.5(4) . .
C29 Fe8 C28 88.4(4) . .
C29 Fe8 C26 97.1(3) . .
C28 Fe8 C26 107.7(3) . .
C29 Fe8 C32 99.9(4) . .
C28 Fe8 C32 93.3(3) . .
C26 Fe8 C32 153.3(3) . .
C29 Fe8 Fe6 108.6(3) . .
C28 Fe8 Fe6 151.8(3) . .
C26 Fe8 Fe6 49.4(2) . .
C32 Fe8 Fe6 105.3(2) . .
C29 Fe8 Fe7 108.4(3) . .
C28 Fe8 Fe7 136.4(3) . .
C26 Fe8 Fe7 109.6(2) . .
C32 Fe8 Fe7 45.2(2) . .
Fe6 Fe8 Fe7 60.31(5) . .
C29 Fe8 Fe5 165.8(3) . .
C28 Fe8 Fe5 105.5(3) . .
C26 Fe8 Fe5 81.5(2) . .
C32 Fe8 Fe5 77.0(2) . .
Fe6 Fe8 Fe5 59.89(4) . .
Fe7 Fe8 Fe5 59.51(4) . .
C29 Fe8 H3 158.9(5) . .
C28 Fe8 H3 70.7(5) . .
C26 Fe8 H3 87.0(8) . .
C32 Fe8 H3 84.5(8) . .
Fe6 Fe8 H3 89.8(5) . .
Fe7 Fe8 H3 89.4(5) . .
Fe5 Fe8 H3 35.2(4) . .
C29 Fe8 H4 79.4(4) . .
C28 Fe8 H4 164.6(4) . .
C26 Fe8 H4 83.4(4) . .
C32 Fe8 H4 79.7(4) . .
Fe6 Fe8 H4 43.3(3) . .
Fe7 Fe8 H4 42.5(3) . .
Fe5 Fe8 H4 86.5(4) . .
H3 Fe8 H4 121.7(5) . .
Fe6 Fe7' Fe5' 69.1(6) . .
Fe6 Fe7' Fe8' 69.6(7) . .
Fe5' Fe7' Fe8' 57.1(8) . .
Fe5' Fe8' Fe7' 61.4(8) . .
Fe5' Fe8' Fe6 62.0(7) . .
Fe7' Fe8' Fe6 45.5(5) . .
Fe5' Fe8' H4 85.7(12) . .
Fe7' Fe8' H4 77.0(12) . .
Fe6 Fe8' H4 33.8(8) . .
O21 C21 Fe5 177.6(8) . .
O22 C22 Fe5 175.3(8) . .
O23 C23 Fe5 177.8(8) . .
O24 C24 Fe6 146.1(8) . .
O24 C24 Fe7 133.9(7) . .
Fe6 C24 Fe7 79.9(4) . .
O25 C25 Fe6 173.1(8) . .
O26 C26 Fe6 140.8(6) . .
O26 C26 Fe8 139.5(6) . .
Fe6 C26 Fe8 79.7(3) . .
O27 C27 Fe6 177.3(8) . .
O28 C28 Fe8 175.3(8) . .
O29 C29 Fe8 176.4(8) . .
O30 C30 Fe7 175.1(9) . .
O31 C31 Fe7 177.3(8) . .
O32 C32 Fe7 151.6(6) . .
O32 C32 Fe8 129.0(6) . .
Fe7 C32 Fe8 79.3(3) . .
O32 C32 Fe5' 123.9(8) . .
Fe7 C32 Fe5' 72.0(6) . .
Fe8 C32 Fe5' 47.1(5) . .
C101 N1 C103 111.0(7) . .
C101 N1 C107 111.6(6) . .
C103 N1 C107 108.3(5) . .
C101 N1 C105 106.0(6) . .
C103 N1 C105 110.3(7) . .
C107 N1 C105 109.7(6) . .
N1 C101 C102 116.6(7) . .
N1 C101 H10A 108.1 . .
C102 C101 H10A 108.1 . .
N1 C101 H10B 108.1 . .
C102 C101 H10B 108.1 . .
H10A C101 H10B 107.3 . .
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 115.7(7) . .
N1 C103 H10F 108.4 . .
C104 C103 H10F 108.4 . .
N1 C103 H10G 108.4 . .
C104 C103 H10G 108.4 . .
H10F C103 H10G 107.4 . .
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 113.5(7) . .
N1 C105 H10K 108.9 . .
C106 C105 H10K 108.9 . .
N1 C105 H10L 108.9 . .
C106 C105 H10L 108.9 . .
H10K C105 H10L 107.7 . .
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 114.7(6) . .
N1 C107 H10P 108.6 . .
C108 C107 H10P 108.6 . .
N1 C107 H10Q 108.6 . .
C108 C107 H10Q 108.6 . .
H10P C107 H10Q 107.6 . .
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 . .
C207 N2 C203 108.4(6) . .
C207 N2 C205 111.0(6) . .
C203 N2 C205 111.8(7) . .
C207 N2 C201 110.1(7) . .
C203 N2 C201 109.1(7) . .
C205 N2 C201 106.5(6) . .
N2 C201 C202 112.0(8) . .
N2 C201 H20A 109.2 . .
C202 C201 H20A 109.2 . .
N2 C201 H20B 109.2 . .
C202 C201 H20B 109.2 . .
H20A C201 H20B 107.9 . .
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 116.5(7) . .
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 113.9(8) . .
N2 C205 H20K 108.8 . .
C206 C205 H20K 108.8 . .
N2 C205 H20L 108.8 . .
C206 C205 H20L 108.8 . .
H20K C205 H20L 107.7 . .
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 115.9(7) . .
N2 C207 H20P 108.3 . .
C208 C207 H20P 108.3 . .
N2 C207 H20Q 108.3 . .
C208 C207 H20Q 108.3 . .
H20P C207 H20Q 107.4 . .
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 . .
C301 N3 C317 61.6(8) . .
C301 N3 C303 114.1(8) . .
C317 N3 C303 175.0(9) . .
C301 N3 C315 176.9(9) . .
C317 N3 C315 115.8(10) . .
C303 N3 C315 68.4(8) . .
C301 N3 C305 107.2(7) . .
C317 N3 C305 69.6(9) . .
C303 N3 C305 110.7(8) . .
C315 N3 C305 69.9(8) . .
C301 N3 C311 76.5(7) . .
C317 N3 C311 109.8(10) . .
C303 N3 C311 70.4(9) . .
C315 N3 C311 106.3(8) . .
C305 N3 C311 174.7(9) . .
C301 N3 C313 68.9(9) . .
C317 N3 C313 105.5(8) . .
C303 N3 C313 70.0(8) . .
C315 N3 C313 111.1(10) . .
C305 N3 C313 76.8(9) . .
C311 N3 C313 108.2(10) . .
C301 N3 C307 111.1(8) . .
C317 N3 C307 79.3(7) . .
C303 N3 C307 105.0(7) . .
C315 N3 C307 69.3(9) . .
C305 N3 C307 108.6(8) . .
C311 N3 C307 66.3(8) . .
C313 N3 C307 173.9(9) . .
N3 C301 C302 119.4(10) . .
N3 C301 H30A 107.5 . .
C302 C301 H30A 107.5 . .
N3 C301 H30B 107.5 . .
C302 C301 H30B 107.5 . .
H30A C301 H30B 107.0 . .
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 115.4(10) . .
N3 C303 H30F 108.4 . .
C304 C303 H30F 108.4 . .
N3 C303 H30G 108.4 . .
C304 C303 H30G 108.4 . .
H30F C303 H30G 107.5 . .
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 118.4(11) . .
N3 C305 H30K 107.7 . .
C306 C305 H30K 107.7 . .
N3 C305 H30L 107.7 . .
C306 C305 H30L 107.7 . .
H30K C305 H30L 107.1 . .
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 115.9(9) . .
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 . .
N3 C311 C312 117.2(11) . .
N3 C311 H31A 108.0 . .
C312 C311 H31A 108.0 . .
N3 C311 H31B 108.0 . .
C312 C311 H31B 108.0 . .
H31A C311 H31B 107.2 . .
C311 C312 H31C 109.5 . .
C311 C312 H31D 109.5 . .
H31C C312 H31D 109.5 . .
C311 C312 H31E 109.5 . .
H31C C312 H31E 109.5 . .
H31D C312 H31E 109.5 . .
N3 C313 C314 119.7(13) . .
N3 C313 H31F 107.4 . .
C314 C313 H31F 107.4 . .
N3 C313 H31G 107.4 . .
C314 C313 H31G 107.4 . .
H31F C313 H31G 106.9 . .
C313 C314 H31H 109.5 . .
C313 C314 H31I 109.5 . .
H31H C314 H31I 109.5 . .
C313 C314 H31J 109.5 . .
H31H C314 H31J 109.5 . .
H31I C314 H31J 109.5 . .
N3 C315 C316 117.0(12) . .
N3 C315 H31K 108.1 . .
C316 C315 H31K 108.1 . .
N3 C315 H31L 108.1 . .
C316 C315 H31L 108.1 . .
H31K C315 H31L 107.3 . .
C315 C316 H31M 109.5 . .
C315 C316 H31N 109.5 . .
H31M C316 H31N 109.5 . .
C315 C316 H31O 109.5 . .
H31M C316 H31O 109.5 . .
H31N C316 H31O 109.5 . .
N3 C317 C318 119.0(12) . .
N3 C317 H31P 107.6 . .
C318 C317 H31P 107.6 . .
N3 C317 H31Q 107.6 . .
C318 C317 H31Q 107.6 . .
H31P C317 H31Q 107.0 . .
C317 C318 H31R 109.5 . .
C317 C318 H31S 109.5 . .
H31R C318 H31S 109.5 . .
C317 C318 H31T 109.5 . .
H31R C318 H31T 109.5 . .
H31S C318 H31T 109.5 . .
C403 N4 C403 180.000(3) 2_556 .
C403 N4 C405 115.1(10) 2_556 2_556
C403 N4 C405 64.9(10) . 2_556
C403 N4 C405 64.9(10) 2_556 .
C403 N4 C405 115.1(10) . .
C405 N4 C405 180.0(11) 2_556 .
C403 N4 C401 113.3(10) 2_556 2_556
C403 N4 C401 66.7(10) . 2_556
C405 N4 C401 110.1(11) 2_556 2_556
C405 N4 C401 69.9(11) . 2_556
C403 N4 C401 66.7(10) 2_556 .
C403 N4 C401 113.3(10) . .
C405 N4 C401 69.9(11) 2_556 .
C405 N4 C401 110.1(11) . .
C401 N4 C401 180.0(9) 2_556 .
C403 N4 C407 107.9(11) 2_556 2_556
C403 N4 C407 72.1(11) . 2_556
C405 N4 C407 109.2(10) 2_556 2_556
C405 N4 C407 70.8(10) . 2_556
C401 N4 C407 100.1(9) 2_556 2_556
C401 N4 C407 79.9(9) . 2_556
C403 N4 C407 72.1(11) 2_556 .
C403 N4 C407 107.9(11) . .
C405 N4 C407 70.8(10) 2_556 .
C405 N4 C407 109.2(10) . .
C401 N4 C407 79.9(9) 2_556 .
C401 N4 C407 100.1(9) . .
C407 N4 C407 180.0(12) 2_556 .
N4 C401 C402 117.1(14) . .
N4 C401 H40A 108.0 . .
C402 C401 H40A 108.0 . .
N4 C401 H40B 108.0 . .
C402 C401 H40B 108.0 . .
H40A C401 H40B 107.3 . .
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 115.9(14) . .
N4 C403 H40F 108.3 . .
C404 C403 H40F 108.3 . .
N4 C403 H40G 108.3 . .
C404 C403 H40G 108.3 . .
H40F C403 H40G 107.4 . .
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 116.7(14) . .
N4 C405 H40K 108.1 . .
C406 C405 H40K 108.1 . .
N4 C405 H40L 108.1 . .
C406 C405 H40L 108.1 . .
H40K C405 H40L 107.3 . .
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 129.1(15) . .
N4 C407 H40P 105.0 . .
C408 C407 H40P 105.0 . .
N4 C407 H40Q 105.0 . .
C408 C407 H40Q 105.0 . .
H40P C407 H40Q 105.9 . .
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 . .
C505 N5 C505 180.0(7) . 2_755
C505 N5 C503 64.0(8) . 2_755
C505 N5 C503 116.0(8) 2_755 2_755
C505 N5 C503 116.0(8) . .
C505 N5 C503 64.0(8) 2_755 .
C503 N5 C503 180.0(10) 2_755 .
C505 N5 C507 65.5(7) . 2_755
C505 N5 C507 114.5(7) 2_755 2_755
C503 N5 C507 105.0(6) 2_755 2_755
C503 N5 C507 75.0(6) . 2_755
C505 N5 C507 114.5(7) . .
C505 N5 C507 65.5(7) 2_755 .
C503 N5 C507 75.0(6) 2_755 .
C503 N5 C507 105.0(6) . .
C507 N5 C507 180.0(16) 2_755 .
C505 N5 C501 73.5(7) . 2_755
C505 N5 C501 106.5(7) 2_755 2_755
C503 N5 C501 106.4(8) 2_755 2_755
C503 N5 C501 73.6(8) . 2_755
C507 N5 C501 108.0(7) 2_755 2_755
C507 N5 C501 72.0(7) . 2_755
C505 N5 C501 106.5(7) . .
C505 N5 C501 73.5(7) 2_755 .
C503 N5 C501 73.6(8) 2_755 .
C503 N5 C501 106.4(8) . .
C507 N5 C501 72.0(8) 2_755 .
C507 N5 C501 108.0(8) . .
C501 N5 C501 180.0(11) 2_755 .
N5 C501 C502 123.2(11) . .
N5 C501 H50A 106.5 . .
C502 C501 H50A 106.5 . .
N5 C501 H50B 106.5 . .
C502 C501 H50B 106.5 . .
H50A C501 H50B 106.5 . .
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 120.1(10) . .
N5 C503 H50F 107.3 . .
C504 C503 H50F 107.3 . .
N5 C503 H50G 107.3 . .
C504 C503 H50G 107.3 . .
H50F C503 H50G 106.9 . .
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 116.2(10) . .
N5 C505 H50K 108.2 . .
C506 C505 H50K 108.2 . .
N5 C505 H50L 108.2 . .
C506 C505 H50L 108.2 . .
H50K C505 H50L 107.4 . .
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 118.7(10) . .
N5 C507 H50P 107.7 . .
C508 C507 H50P 107.7 . .
N5 C507 H50Q 107.7 . .
C508 C507 H50Q 107.7 . .
H50P C507 H50Q 107.1 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C3 1.766(9) .
Fe1 C1 1.785(9) .
Fe1 C2 1.786(9) .
Fe1 Fe2 2.6175(13) .
Fe1 Fe3 2.6410(15) .
Fe1 Fe4 2.7416(13) .
Fe1 H1 1.659(10) .
Fe2 C11 1.744(8) .
Fe2 C10 1.773(8) .
Fe2 C9 1.969(8) .
Fe2 C4 1.991(8) .
Fe2 Fe3 2.5484(14) .
Fe2 Fe4 2.5551(14) .
Fe2 H2 1.749(10) .
Fe3 C5 1.745(8) .
Fe3 C8 1.755(8) .
Fe3 C6 1.915(7) .
Fe3 C4 2.002(8) .
Fe3 Fe4 2.5643(14) .
Fe3 H2 1.745(10) .
Fe4 C12 1.736(8) .
Fe4 C7 1.739(8) .
Fe4 C9 2.033(8) .
Fe4 C6 2.117(7) .
Fe4 H1 1.662(10) .
Fe4 H2 1.749(11) .
C1 O1 1.159(9) .
C2 O2 1.136(9) .
C3 O3 1.148(9) .
C4 O4 1.167(8) .
C5 O5 1.154(8) .
C6 O6 1.154(8) .
C7 O7 1.158(9) .
C8 O8 1.160(8) .
C9 O9 1.146(8) .
C10 O10 1.129(8) .
C11 O11 1.162(8) .
C12 O12 1.155(9) .
Fe5 C22 1.770(8) .
Fe5 C21 1.793(10) .
Fe5 C23 1.796(9) .
Fe5 Fe7 2.6314(16) .
Fe5 Fe6 2.6330(17) .
Fe5 Fe8 2.7243(17) .
Fe5 H3 1.666(10) .
Fe5' C32 2.49(2) .
Fe5' Fe8' 2.53(3) .
Fe5' Fe7' 2.64(3) .
Fe5' Fe6 2.72(2) .
Fe5' H3 0.68(2) .
Fe6 C25 1.783(9) .
Fe6 C27 1.796(10) .
Fe6 C24 1.918(10) .
Fe6 C26 1.959(8) .
Fe6 Fe7' 2.084(17) .
Fe6 Fe8 2.5404(15) .
Fe6 Fe7 2.5675(17) .
Fe6 Fe8' 2.74(2) .
Fe6 H4 1.747(10) .
Fe7 C31 1.732(10) .
Fe7 C30 1.788(10) .
Fe7 C32 1.858(8) .
Fe7 C24 2.077(9) .
Fe7 Fe8 2.5707(17) .
Fe7 H4 1.744(10) .
Fe8 C29 1.726(9) .
Fe8 C28 1.747(8) .
Fe8 C26 2.003(8) .
Fe8 C32 2.154(8) .
Fe8 H3 1.670(10) .
Fe8 H4 1.749(10) .
Fe7' Fe8' 2.64(3) .
Fe8' H4 1.42(2) .
C21 O21 1.151(10) .
C22 O22 1.170(9) .
C23 O23 1.128(9) .
C24 O24 1.192(10) .
C25 O25 1.137(9) .
C26 O26 1.176(9) .
C27 O27 1.118(10) .
C28 O28 1.142(8) .
C29 O29 1.133(9) .
C30 O30 1.124(10) .
C31 O31 1.173(9) .
C32 O32 1.193(9) .
N1 C101 1.477(7) .
N1 C103 1.479(7) .
N1 C107 1.498(7) .
N1 C105 1.499(7) .
C101 C102 1.527(7) .
C101 H10A 0.9700 .
C101 H10B 0.9700 .
C102 H10C 0.9600 .
C102 H10D 0.9600 .
C102 H10E 0.9600 .
C103 C104 1.541(7) .
C103 H10F 0.9700 .
C103 H10G 0.9700 .
C104 H10H 0.9600 .
C104 H10I 0.9600 .
C104 H10J 0.9600 .
C105 C106 1.538(7) .
C105 H10K 0.9700 .
C105 H10L 0.9700 .
C106 H10M 0.9600 .
C106 H10N 0.9600 .
C106 H10O 0.9600 .
C107 C108 1.544(7) .
C107 H10P 0.9700 .
C107 H10Q 0.9700 .
C108 H10R 0.9600 .
C108 H10S 0.9600 .
C108 H10T 0.9600 .
N2 C207 1.477(7) .
N2 C203 1.479(7) .
N2 C205 1.493(7) .
N2 C201 1.494(7) .
C201 C202 1.549(8) .
C201 H20A 0.9700 .
C201 H20B 0.9700 .
C202 H20C 0.9600 .
C202 H20D 0.9600 .
C202 H20E 0.9600 .
C203 C204 1.523(7) .
C203 H20F 0.9700 .
C203 H20G 0.9700 .
C204 H20H 0.9600 .
C204 H20I 0.9600 .
C204 H20J 0.9600 .
C205 C206 1.535(8) .
C205 H20K 0.9700 .
C205 H20L 0.9700 .
C206 H20M 0.9600 .
C206 H20N 0.9600 .
C206 H20O 0.9600 .
C207 C208 1.517(7) .
C207 H20P 0.9700 .
C207 H20Q 0.9700 .
C208 H20R 0.9600 .
C208 H20S 0.9600 .
C208 H20T 0.9600 .
N3 C301 1.467(7) .
N3 C317 1.469(8) .
N3 C303 1.474(7) .
N3 C315 1.475(8) .
N3 C305 1.486(7) .
N3 C311 1.490(8) .
N3 C313 1.490(8) .
N3 C307 1.502(7) .
C301 C302 1.512(8) .
C301 H30A 0.9700 .
C301 H30B 0.9700 .
C302 H30C 0.9600 .
C302 H30D 0.9600 .
C302 H30E 0.9600 .
C303 C304 1.527(8) .
C303 H30F 0.9700 .
C303 H30G 0.9700 .
C304 H30H 0.9600 .
C304 H30I 0.9600 .
C304 H30J 0.9600 .
C305 C306 1.506(8) .
C305 H30K 0.9700 .
C305 H30L 0.9700 .
C306 H30M 0.9600 .
C306 H30N 0.9600 .
C306 H30O 0.9600 .
C307 C308 1.523(8) .
C307 H30P 0.9700 .
C307 H30Q 0.9700 .
C308 H30R 0.9600 .
C308 H30S 0.9600 .
C308 H30T 0.9600 .
C311 C312 1.533(8) .
C311 H31A 0.9700 .
C311 H31B 0.9700 .
C312 H31C 0.9600 .
C312 H31D 0.9600 .
C312 H31E 0.9600 .
C313 C314 1.514(9) .
C313 H31F 0.9700 .
C313 H31G 0.9700 .
C314 H31H 0.9600 .
C314 H31I 0.9600 .
C314 H31J 0.9600 .
C315 C316 1.529(9) .
C315 H31K 0.9700 .
C315 H31L 0.9700 .
C316 H31M 0.9600 .
C316 H31N 0.9600 .
C316 H31O 0.9600 .
C317 C318 1.522(8) .
C317 H31P 0.9700 .
C317 H31Q 0.9700 .
C318 H31R 0.9600 .
C318 H31S 0.9600 .
C318 H31T 0.9600 .
N4 C403 1.466(8) 2_556
N4 C403 1.466(8) .
N4 C405 1.470(8) 2_556
N4 C405 1.470(8) .
N4 C401 1.480(8) 2_556
N4 C401 1.480(8) .
N4 C407 1.481(8) 2_556
N4 C407 1.481(8) .
C401 C402 1.514(9) .
C401 H40A 0.9700 .
C401 H40B 0.9700 .
C402 H40C 0.9600 .
C402 H40D 0.9600 .
C402 H40E 0.9600 .
C403 C404 1.535(9) .
C403 H40F 0.9700 .
C403 H40G 0.9700 .
C404 H40H 0.9600 .
C404 H40I 0.9600 .
C404 H40J 0.9600 .
C405 C406 1.520(9) .
C405 H40K 0.9700 .
C405 H40L 0.9700 .
C406 H40M 0.9600 .
C406 H40N 0.9600 .
C406 H40O 0.9600 .
C407 C408 1.504(8) .
C407 H40P 0.9700 .
C407 H40Q 0.9700 .
C408 H40R 0.9600 .
C408 H40S 0.9600 .
C408 H40T 0.9600 .
N5 C505 1.454(7) .
N5 C505 1.454(7) 2_755
N5 C503 1.485(7) 2_755
N5 C503 1.485(7) .
N5 C507 1.491(7) 2_755
N5 C507 1.491(7) .
N5 C501 1.500(7) 2_755
N5 C501 1.500(7) .
C501 C502 1.519(8) .
C501 H50A 0.9700 .
C501 H50B 0.9700 .
C502 H50C 0.9600 .
C502 H50D 0.9600 .
C502 H50E 0.9600 .
C503 C504 1.518(8) .
C503 H50F 0.9700 .
C503 H50G 0.9700 .
C504 H50H 0.9600 .
C504 H50I 0.9600 .
C504 H50J 0.9600 .
C505 C506 1.525(8) .
C505 H50K 0.9700 .
C505 H50L 0.9700 .
C506 H50M 0.9600 .
C506 H50N 0.9600 .
C506 H50O 0.9600 .
C507 C508 1.522(8) .
C507 H50P 0.9700 .
C507 H50Q 0.9700 .
C508 H50R 0.9600 .
C508 H50S 0.9600 .
C508 H50T 0.9600 .
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
C3 Fe1 Fe2 C11 55.5(3) .
C1 Fe1 Fe2 C11 169.0(7) .
C2 Fe1 Fe2 C11 -38.8(3) .
Fe3 Fe1 Fe2 C11 147.8(2) .
Fe4 Fe1 Fe2 C11 -143.4(2) .
C3 Fe1 Fe2 C10 -92(6) .
C1 Fe1 Fe2 C10 21(6) .
C2 Fe1 Fe2 C10 173(6) .
Fe3 Fe1 Fe2 C10 0(6) .
Fe4 Fe1 Fe2 C10 69(6) .
C3 Fe1 Fe2 C9 148.9(3) .
C1 Fe1 Fe2 C9 -97.7(7) .
C2 Fe1 Fe2 C9 54.6(3) .
Fe3 Fe1 Fe2 C9 -118.8(2) .
Fe4 Fe1 Fe2 C9 -50.0(2) .
C3 Fe1 Fe2 C4 -43.6(3) .
C1 Fe1 Fe2 C4 69.8(7) .
C2 Fe1 Fe2 C4 -138.0(3) .
Fe3 Fe1 Fe2 C4 48.6(2) .
Fe4 Fe1 Fe2 C4 117.4(2) .
C3 Fe1 Fe2 Fe3 -92.2(3) .
C1 Fe1 Fe2 Fe3 21.2(7) .
C2 Fe1 Fe2 Fe3 173.4(3) .
Fe4 Fe1 Fe2 Fe3 68.79(4) .
C3 Fe1 Fe2 Fe4 -161.0(3) .
C1 Fe1 Fe2 Fe4 -47.6(7) .
C2 Fe1 Fe2 Fe4 104.6(3) .
Fe3 Fe1 Fe2 Fe4 -68.79(4) .
C11 Fe2 Fe3 C5 4.6(5) .
C10 Fe2 Fe3 C5 -126.8(5) .
C9 Fe2 Fe3 C5 122.5(4) .
C4 Fe2 Fe3 C5 -52.2(4) .
Fe4 Fe2 Fe3 C5 127.9(4) .
Fe1 Fe2 Fe3 C5 53.2(4) .
C11 Fe2 Fe3 C8 129.8(4) .
C10 Fe2 Fe3 C8 -1.6(4) .
C9 Fe2 Fe3 C8 -112.3(3) .
C4 Fe2 Fe3 C8 73.0(4) .
Fe4 Fe2 Fe3 C8 -106.9(3) .
Fe1 Fe2 Fe3 C8 178.4(3) .
C11 Fe2 Fe3 C6 -118.0(4) .
C10 Fe2 Fe3 C6 110.6(4) .
C9 Fe2 Fe3 C6 -0.1(3) .
C4 Fe2 Fe3 C6 -174.8(3) .
Fe4 Fe2 Fe3 C6 5.3(2) .
Fe1 Fe2 Fe3 C6 -69.4(2) .
C11 Fe2 Fe3 C4 56.8(4) .
C10 Fe2 Fe3 C4 -74.6(4) .
C9 Fe2 Fe3 C4 174.7(3) .
Fe4 Fe2 Fe3 C4 -179.9(3) .
Fe1 Fe2 Fe3 C4 105.4(3) .
C11 Fe2 Fe3 Fe4 -123.3(3) .
C10 Fe2 Fe3 Fe4 105.3(3) .
C9 Fe2 Fe3 Fe4 -5.4(2) .
C4 Fe2 Fe3 Fe4 179.9(3) .
Fe1 Fe2 Fe3 Fe4 -74.66(4) .
C11 Fe2 Fe3 Fe1 -48.7(3) .
C10 Fe2 Fe3 Fe1 180.0(3) .
C9 Fe2 Fe3 Fe1 69.3(2) .
C4 Fe2 Fe3 Fe1 -105.4(3) .
Fe4 Fe2 Fe3 Fe1 74.66(4) .
C3 Fe1 Fe3 C5 -51.7(4) .
C1 Fe1 Fe3 C5 46.3(4) .
C2 Fe1 Fe3 C5 -159.3(7) .
Fe2 Fe1 Fe3 C5 -142.5(3) .
Fe4 Fe1 Fe3 C5 148.7(3) .
C3 Fe1 Fe3 C8 70(3) .
C1 Fe1 Fe3 C8 168(3) .
C2 Fe1 Fe3 C8 -37(4) .
Fe2 Fe1 Fe3 C8 -21(3) .
Fe4 Fe1 Fe3 C8 -89(3) .
C3 Fe1 Fe3 C6 -148.4(3) .
C1 Fe1 Fe3 C6 -50.4(3) .
C2 Fe1 Fe3 C6 104.0(7) .
Fe2 Fe1 Fe3 C6 120.8(2) .
Fe4 Fe1 Fe3 C6 51.9(2) .
C3 Fe1 Fe3 C4 42.5(3) .
C1 Fe1 Fe3 C4 140.4(3) .
C2 Fe1 Fe3 C4 -65.1(7) .
Fe2 Fe1 Fe3 C4 -48.3(2) .
Fe4 Fe1 Fe3 C4 -117.2(2) .
C3 Fe1 Fe3 Fe2 90.8(2) .
C1 Fe1 Fe3 Fe2 -171.2(3) .
C2 Fe1 Fe3 Fe2 -16.8(6) .
Fe4 Fe1 Fe3 Fe2 -68.84(4) .
C3 Fe1 Fe3 Fe4 159.7(2) .
C1 Fe1 Fe3 Fe4 -102.4(3) .
C2 Fe1 Fe3 Fe4 52.1(6) .
Fe2 Fe1 Fe3 Fe4 68.84(4) .
C11 Fe2 Fe4 C12 -133.7(4) .
C10 Fe2 Fe4 C12 -5.9(4) .
C9 Fe2 Fe4 C12 -85.5(4) .
C4 Fe2 Fe4 C12 100.8(3) .
Fe3 Fe2 Fe4 C12 100.9(3) .
Fe1 Fe2 Fe4 C12 171.4(3) .
C11 Fe2 Fe4 C7 -18.1(7) .
C10 Fe2 Fe4 C7 109.7(6) .
C9 Fe2 Fe4 C7 30.1(6) .
C4 Fe2 Fe4 C7 -143.6(6) .
Fe3 Fe2 Fe4 C7 -143.5(6) .
Fe1 Fe2 Fe4 C7 -73.0(6) .
C11 Fe2 Fe4 C9 -48.2(4) .
C10 Fe2 Fe4 C9 79.6(4) .
C4 Fe2 Fe4 C9 -173.7(3) .
Fe3 Fe2 Fe4 C9 -173.6(3) .
Fe1 Fe2 Fe4 C9 -103.1(3) .
C11 Fe2 Fe4 C6 120.8(4) .
C10 Fe2 Fe4 C6 -111.4(3) .
C9 Fe2 Fe4 C6 169.0(3) .
C4 Fe2 Fe4 C6 -4.7(3) .
Fe3 Fe2 Fe4 C6 -4.57(18) .
Fe1 Fe2 Fe4 C6 65.94(19) .
C11 Fe2 Fe4 Fe3 125.4(3) .
C10 Fe2 Fe4 Fe3 -106.8(3) .
C9 Fe2 Fe4 Fe3 173.6(3) .
C4 Fe2 Fe4 Fe3 -0.1(2) .
Fe1 Fe2 Fe4 Fe3 70.51(4) .
C11 Fe2 Fe4 Fe1 54.9(3) .
C10 Fe2 Fe4 Fe1 -177.3(3) .
C9 Fe2 Fe4 Fe1 103.1(3) .
C4 Fe2 Fe4 Fe1 -70.6(2) .
Fe3 Fe2 Fe4 Fe1 -70.51(4) .
C5 Fe3 Fe4 C12 142.5(4) .
C8 Fe3 Fe4 C12 7.3(4) .
C6 Fe3 Fe4 C12 87.5(4) .
C4 Fe3 Fe4 C12 -98.4(3) .
Fe2 Fe3 Fe4 C12 -98.4(3) .
Fe1 Fe3 Fe4 C12 -168.2(3) .
C5 Fe3 Fe4 C7 32.9(5) .
C8 Fe3 Fe4 C7 -102.3(5) .
C6 Fe3 Fe4 C7 -22.1(5) .
C4 Fe3 Fe4 C7 152.0(5) .
Fe2 Fe3 Fe4 C7 151.9(4) .
Fe1 Fe3 Fe4 C7 82.2(4) .
C5 Fe3 Fe4 C9 -113.9(4) .
C8 Fe3 Fe4 C9 110.9(3) .
C6 Fe3 Fe4 C9 -168.9(3) .
C4 Fe3 Fe4 C9 5.2(3) .
Fe2 Fe3 Fe4 C9 5.1(2) .
Fe1 Fe3 Fe4 C9 -64.6(2) .
C5 Fe3 Fe4 C6 55.0(4) .
C8 Fe3 Fe4 C6 -80.2(3) .
C4 Fe3 Fe4 C6 174.1(3) .
Fe2 Fe3 Fe4 C6 174.0(2) .
Fe1 Fe3 Fe4 C6 104.3(2) .
C5 Fe3 Fe4 Fe2 -119.0(4) .
C8 Fe3 Fe4 Fe2 105.8(3) .
C6 Fe3 Fe4 Fe2 -174.0(2) .
C4 Fe3 Fe4 Fe2 0.1(2) .
Fe1 Fe3 Fe4 Fe2 -69.72(4) .
C5 Fe3 Fe4 Fe1 -49.3(4) .
C8 Fe3 Fe4 Fe1 175.5(3) .
C6 Fe3 Fe4 Fe1 -104.3(2) .
C4 Fe3 Fe4 Fe1 69.8(2) .
Fe2 Fe3 Fe4 Fe1 69.72(4) .
C3 Fe1 Fe4 C12 4.9(10) .
C1 Fe1 Fe4 C12 132.2(9) .
C2 Fe1 Fe4 C12 -119.4(9) .
Fe2 Fe1 Fe4 C12 -29.1(8) .
Fe3 Fe1 Fe4 C12 41.6(8) .
C3 Fe1 Fe4 C7 -175.9(5) .
C1 Fe1 Fe4 C7 -48.6(4) .
C2 Fe1 Fe4 C7 59.8(4) .
Fe2 Fe1 Fe4 C7 150.1(3) .
Fe3 Fe1 Fe4 C7 -139.2(3) .
C3 Fe1 Fe4 C9 82.7(5) .
C1 Fe1 Fe4 C9 -150.0(4) .
C2 Fe1 Fe4 C9 -41.6(3) .
Fe2 Fe1 Fe4 C9 48.7(2) .
Fe3 Fe1 Fe4 C9 119.4(2) .
C3 Fe1 Fe4 C6 -83.0(5) .
C1 Fe1 Fe4 C6 44.4(3) .
C2 Fe1 Fe4 C6 152.7(3) .
Fe2 Fe1 Fe4 C6 -117.0(2) .
Fe3 Fe1 Fe4 C6 -46.3(2) .
C3 Fe1 Fe4 Fe2 34.0(4) .
C1 Fe1 Fe4 Fe2 161.4(3) .
C2 Fe1 Fe4 Fe2 -90.3(2) .
Fe3 Fe1 Fe4 Fe2 70.71(4) .
C3 Fe1 Fe4 Fe3 -36.7(4) .
C1 Fe1 Fe4 Fe3 90.6(3) .
C2 Fe1 Fe4 Fe3 -161.0(3) .
Fe2 Fe1 Fe4 Fe3 -70.71(4) .
C3 Fe1 C1 O1 -4(25) .
C2 Fe1 C1 O1 92(25) .
Fe2 Fe1 C1 O1 -116(25) .
Fe3 Fe1 C1 O1 -98(25) .
Fe4 Fe1 C1 O1 -156(25) .
C3 Fe1 C2 O2 -33(17) .
C1 Fe1 C2 O2 -132(17) .
Fe2 Fe1 C2 O2 60(17) .
Fe3 Fe1 C2 O2 74(17) .
Fe4 Fe1 C2 O2 118(17) .
C1 Fe1 C3 O3 67(7) .
C2 Fe1 C3 O3 -36(7) .
Fe2 Fe1 C3 O3 -135(7) .
Fe3 Fe1 C3 O3 167(7) .
Fe4 Fe1 C3 O3 -163(7) .
C11 Fe2 C4 O4 36.7(10) .
C10 Fe2 C4 O4 -60.7(10) .
C9 Fe2 C4 O4 164.3(9) .
Fe3 Fe2 C4 O4 179.9(11) .
Fe4 Fe2 C4 O4 180.0(9) .
Fe1 Fe2 C4 O4 121.3(9) .
C11 Fe2 C4 Fe3 -143.2(3) .
C10 Fe2 C4 Fe3 119.5(3) .
C9 Fe2 C4 Fe3 -15.6(10) .
Fe4 Fe2 C4 Fe3 0.1(2) .
Fe1 Fe2 C4 Fe3 -58.58(15) .
C5 Fe3 C4 O4 -36.8(9) .
C8 Fe3 C4 O4 59.9(9) .
C6 Fe3 C4 O4 -163.1(8) .
Fe2 Fe3 C4 O4 -179.9(10) .
Fe4 Fe3 C4 O4 -180.0(8) .
Fe1 Fe3 C4 O4 -122.0(9) .
C5 Fe3 C4 Fe2 143.1(3) .
C8 Fe3 C4 Fe2 -120.2(3) .
C6 Fe3 C4 Fe2 16.8(11) .
Fe4 Fe3 C4 Fe2 -0.1(2) .
Fe1 Fe3 C4 Fe2 57.93(15) .
C8 Fe3 C5 O5 35(12) .
C6 Fe3 C5 O5 -64(12) .
C4 Fe3 C5 O5 129(12) .
Fe2 Fe3 C5 O5 167(12) .
Fe4 Fe3 C5 O5 -106(12) .
Fe1 Fe3 C5 O5 -149(12) .
C5 Fe3 C6 O6 35.7(11) .
C8 Fe3 C6 O6 -61.6(11) .
C4 Fe3 C6 O6 161.7(10) .
Fe2 Fe3 C6 O6 175.7(10) .
Fe4 Fe3 C6 O6 -178.6(12) .
Fe1 Fe3 C6 O6 120.9(11) .
C5 Fe3 C6 Fe4 -145.7(3) .
C8 Fe3 C6 Fe4 116.9(3) .
C4 Fe3 C6 Fe4 -19.7(10) .
Fe2 Fe3 C6 Fe4 -5.7(2) .
Fe1 Fe3 C6 Fe4 -60.52(14) .
C12 Fe4 C6 O6 74.7(8) .
C7 Fe4 C6 O6 -14.7(8) .
C9 Fe4 C6 O6 -156.4(7) .
Fe2 Fe4 C6 O6 -175.6(7) .
Fe3 Fe4 C6 O6 179.0(9) .
Fe1 Fe4 C6 O6 -122.7(7) .
C12 Fe4 C6 Fe3 -104.2(3) .
C7 Fe4 C6 Fe3 166.3(3) .
C9 Fe4 C6 Fe3 24.6(7) .
Fe2 Fe4 C6 Fe3 5.4(2) .
Fe1 Fe4 C6 Fe3 58.32(15) .
C12 Fe4 C7 O7 -63(44) .
C9 Fe4 C7 O7 -160(100) .
C6 Fe4 C7 O7 37(44) .
Fe2 Fe4 C7 O7 177(100) .
Fe3 Fe4 C7 O7 53(44) .
Fe1 Fe4 C7 O7 117(44) .
C5 Fe3 C8 O8 -174(100) .
C6 Fe3 C8 O8 -76(53) .
C4 Fe3 C8 O8 92(53) .
Fe2 Fe3 C8 O8 45(53) .
Fe4 Fe3 C8 O8 -23(53) .
Fe1 Fe3 C8 O8 65(54) .
C11 Fe2 C9 O9 -27.4(11) .
C10 Fe2 C9 O9 69.6(11) .
C4 Fe2 C9 O9 -155.7(9) .
Fe3 Fe2 C9 O9 -168.6(10) .
Fe4 Fe2 C9 O9 -174.5(12) .
Fe1 Fe2 C9 O9 -112.8(10) .
C11 Fe2 C9 Fe4 147.2(3) .
C10 Fe2 C9 Fe4 -115.9(3) .
C4 Fe2 C9 Fe4 18.9(10) .
Fe3 Fe2 C9 Fe4 6.0(2) .
Fe1 Fe2 C9 Fe4 61.78(16) .
C12 Fe4 C9 O9 -80.0(9) .
C7 Fe4 C9 O9 10.1(10) .
C6 Fe4 C9 O9 150.6(8) .
Fe2 Fe4 C9 O9 175.2(10) .
Fe3 Fe4 C9 O9 169.4(8) .
Fe1 Fe4 C9 O9 116.9(9) .
C12 Fe4 C9 Fe2 104.8(3) .
C7 Fe4 C9 Fe2 -165.2(3) .
C6 Fe4 C9 Fe2 -24.6(7) .
Fe3 Fe4 C9 Fe2 -5.8(2) .
Fe1 Fe4 C9 Fe2 -58.32(16) .
C11 Fe2 C10 O10 158(100) .
C9 Fe2 C10 O10 64(69) .
C4 Fe2 C10 O10 -103(69) .
Fe3 Fe2 C10 O10 -54(69) .
Fe4 Fe2 C10 O10 13(69) .
Fe1 Fe2 C10 O10 -54(73) .
C10 Fe2 C11 O11 -22(10) .
C9 Fe2 C11 O11 77(10) .
C4 Fe2 C11 O11 -118(10) .
Fe3 Fe2 C11 O11 -159(10) .
Fe4 Fe2 C11 O11 112(10) .
Fe1 Fe2 C11 O11 160(10) .
C7 Fe4 C12 O12 -67(45) .
C9 Fe4 C12 O12 37(45) .
C6 Fe4 C12 O12 -163(45) .
Fe2 Fe4 C12 O12 87(45) .
Fe3 Fe4 C12 O12 149(45) .
Fe1 Fe4 C12 O12 113(45) .
C22 Fe5 Fe6 C25 58.7(4) .
C21 Fe5 Fe6 C25 173.5(7) .
C23 Fe5 Fe6 C25 -39.7(4) .
Fe7 Fe5 Fe6 C25 148.4(3) .
Fe8 Fe5 Fe6 C25 -142.3(3) .
C22 Fe5 Fe6 C27 121(4) .
C21 Fe5 Fe6 C27 -125(4) .
C23 Fe5 Fe6 C27 22(4) .
Fe7 Fe5 Fe6 C27 -150(4) .
Fe8 Fe5 Fe6 C27 -80(4) .
C22 Fe5 Fe6 C24 -39.8(4) .
C21 Fe5 Fe6 C24 75.0(7) .
C23 Fe5 Fe6 C24 -138.2(4) .
Fe7 Fe5 Fe6 C24 49.9(3) .
Fe8 Fe5 Fe6 C24 119.2(3) .
C22 Fe5 Fe6 C26 152.4(4) .
C21 Fe5 Fe6 C26 -92.8(7) .
C23 Fe5 Fe6 C26 54.0(3) .
Fe7 Fe5 Fe6 C26 -117.9(2) .
Fe8 Fe5 Fe6 C26 -48.6(2) .
C22 Fe5 Fe6 Fe7' -33.0(7) .
C21 Fe5 Fe6 Fe7' 81.8(9) .
C23 Fe5 Fe6 Fe7' -131.4(7) .
Fe7 Fe5 Fe6 Fe7' 56.7(6) .
Fe8 Fe5 Fe6 Fe7' 126.0(6) .
C22 Fe5 Fe6 Fe8 -159.0(3) .
C21 Fe5 Fe6 Fe8 -44.2(6) .
C23 Fe5 Fe6 Fe8 102.6(3) .
Fe7 Fe5 Fe6 Fe8 -69.33(5) .
C22 Fe5 Fe6 Fe7 -89.7(3) .
C21 Fe5 Fe6 Fe7 25.1(6) .
C23 Fe5 Fe6 Fe7 171.9(3) .
Fe8 Fe5 Fe6 Fe7 69.33(5) .
C22 Fe5 Fe6 Fe5' -168.7(12) .
C21 Fe5 Fe6 Fe5' -54.0(13) .
C23 Fe5 Fe6 Fe5' 92.8(12) .
Fe7 Fe5 Fe6 Fe5' -79.1(11) .
Fe8 Fe5 Fe6 Fe5' -9.7(11) .
C22 Fe5 Fe6 Fe8' -110.7(7) .
C21 Fe5 Fe6 Fe8' 4.0(9) .
C23 Fe5 Fe6 Fe8' 150.8(7) .
Fe7 Fe5 Fe6 Fe8' -21.1(6) .
Fe8 Fe5 Fe6 Fe8' 48.3(6) .
C32 Fe5' Fe6 C25 162.7(6) .
Fe8' Fe5' Fe6 C25 157.9(7) .
Fe7' Fe5' Fe6 C25 82.3(6) .
C32 Fe5' Fe6 C27 -73.8(14) .
Fe8' Fe5' Fe6 C27 -78.5(14) .
Fe7' Fe5' Fe6 C27 -154.1(12) .
C32 Fe5' Fe6 C24 63.6(6) .
Fe8' Fe5' Fe6 C24 58.9(8) .
Fe7' Fe5' Fe6 C24 -16.7(6) .
C32 Fe5' Fe6 C26 -107.3(7) .
Fe8' Fe5' Fe6 C26 -112.0(8) .
Fe7' Fe5' Fe6 C26 172.4(7) .
C32 Fe5' Fe6 Fe7' 80.3(7) .
Fe8' Fe5' Fe6 Fe7' 75.6(9) .
C32 Fe5' Fe6 Fe8 -51.7(5) .
Fe8' Fe5' Fe6 Fe8 -56.4(8) .
Fe7' Fe5' Fe6 Fe8 -132.0(8) .
C32 Fe5' Fe6 Fe7 27.2(3) .
Fe8' Fe5' Fe6 Fe7 22.5(6) .
Fe7' Fe5' Fe6 Fe7 -53.1(5) .
C32 Fe5' Fe6 Fe5 115.1(13) .
Fe8' Fe5' Fe6 Fe5 110.4(13) .
Fe7' Fe5' Fe6 Fe5 34.8(10) .
C32 Fe5' Fe6 Fe8' 4.7(7) .
Fe7' Fe5' Fe6 Fe8' -75.6(9) .
C25 Fe6 Fe7 C31 13.0(5) .
C27 Fe6 Fe7 C31 -124.5(5) .
C24 Fe6 Fe7 C31 -49.3(5) .
C26 Fe6 Fe7 C31 128.4(4) .
Fe7' Fe6 Fe7 C31 -0.5(7) .
Fe8 Fe6 Fe7 C31 132.1(4) .
Fe5 Fe6 Fe7 C31 57.7(4) .
Fe5' Fe6 Fe7 C31 83.4(7) .
Fe8' Fe6 Fe7 C31 155.9(15) .
C25 Fe6 Fe7 C30 135.7(4) .
C27 Fe6 Fe7 C30 -1.9(4) .
C24 Fe6 Fe7 C30 73.4(5) .
C26 Fe6 Fe7 C30 -108.9(4) .
Fe7' Fe6 Fe7 C30 122.2(7) .
Fe8 Fe6 Fe7 C30 -105.3(3) .
Fe5 Fe6 Fe7 C30 -179.6(3) .
Fe5' Fe6 Fe7 C30 -154.0(6) .
Fe8' Fe6 Fe7 C30 -81.4(15) .
C25 Fe6 Fe7 C32 -112.7(4) .
C27 Fe6 Fe7 C32 109.8(4) .
C24 Fe6 Fe7 C32 -175.0(5) .
C26 Fe6 Fe7 C32 2.7(4) .
Fe7' Fe6 Fe7 C32 -126.1(7) .
Fe8 Fe6 Fe7 C32 6.4(3) .
Fe5 Fe6 Fe7 C32 -68.0(3) .
Fe5' Fe6 Fe7 C32 -42.3(6) .
Fe8' Fe6 Fe7 C32 30.2(14) .
C25 Fe6 Fe7 C24 62.3(5) .
C27 Fe6 Fe7 C24 -75.2(5) .
C26 Fe6 Fe7 C24 177.7(5) .
Fe7' Fe6 Fe7 C24 48.8(7) .
Fe8 Fe6 Fe7 C24 -178.6(4) .
Fe5 Fe6 Fe7 C24 107.0(4) .
Fe5' Fe6 Fe7 C24 132.6(7) .
Fe8' Fe6 Fe7 C24 -154.8(15) .
C25 Fe6 Fe7 Fe8 -119.1(3) .
C27 Fe6 Fe7 Fe8 103.4(3) .
C24 Fe6 Fe7 Fe8 178.6(4) .
C26 Fe6 Fe7 Fe8 -3.6(3) .
Fe7' Fe6 Fe7 Fe8 -132.5(6) .
Fe5 Fe6 Fe7 Fe8 -74.34(5) .
Fe5' Fe6 Fe7 Fe8 -48.7(5) .
Fe8' Fe6 Fe7 Fe8 23.8(14) .
C25 Fe6 Fe7 Fe5 -44.7(3) .
C27 Fe6 Fe7 Fe5 177.7(3) .
C24 Fe6 Fe7 Fe5 -107.0(4) .
C26 Fe6 Fe7 Fe5 70.7(3) .
Fe7' Fe6 Fe7 Fe5 -58.2(6) .
Fe8 Fe6 Fe7 Fe5 74.34(5) .
Fe5' Fe6 Fe7 Fe5 25.6(5) .
Fe8' Fe6 Fe7 Fe5 98.2(14) .
C22 Fe5 Fe7 C31 -46.0(4) .
C21 Fe5 Fe7 C31 52.9(4) .
C23 Fe5 Fe7 C31 -159.2(7) .
Fe6 Fe5 Fe7 C31 -137.9(3) .
Fe8 Fe5 Fe7 C31 154.1(3) .
C22 Fe5 Fe7 C30 100(6) .
C21 Fe5 Fe7 C30 -161(6) .
C23 Fe5 Fe7 C30 -13(7) .
Fe6 Fe5 Fe7 C30 9(6) .
Fe8 Fe5 Fe7 C30 -60(6) .
C22 Fe5 Fe7 C32 -146.2(4) .
C21 Fe5 Fe7 C32 -47.3(4) .
C23 Fe5 Fe7 C32 100.7(7) .
Fe6 Fe5 Fe7 C32 122.0(3) .
Fe8 Fe5 Fe7 C32 53.9(3) .
C22 Fe5 Fe7 C24 46.6(4) .
C21 Fe5 Fe7 C24 145.5(4) .
C23 Fe5 Fe7 C24 -66.6(7) .
Fe6 Fe5 Fe7 C24 -45.3(3) .
Fe8 Fe5 Fe7 C24 -113.3(3) .
C22 Fe5 Fe7 Fe6 91.9(3) .
C21 Fe5 Fe7 Fe6 -169.2(3) .
C23 Fe5 Fe7 Fe6 -21.3(7) .
Fe8 Fe5 Fe7 Fe6 -68.06(5) .
C22 Fe5 Fe7 Fe8 159.9(3) .
C21 Fe5 Fe7 Fe8 -101.2(3) .
C23 Fe5 Fe7 Fe8 46.8(7) .
Fe6 Fe5 Fe7 Fe8 68.06(5) .
C25 Fe6 Fe8 C29 -136.5(5) .
C27 Fe6 Fe8 C29 -13.2(4) .
C24 Fe6 Fe8 C29 99.9(4) .
C26 Fe6 Fe8 C29 -83.3(4) .
Fe7' Fe6 Fe8 C29 133.8(5) .
Fe7 Fe6 Fe8 C29 101.1(3) .
Fe5 Fe6 Fe8 C29 170.9(3) .
Fe5' Fe6 Fe8 C29 176.4(7) .
Fe8' Fe6 Fe8 C29 89.9(7) .
C25 Fe6 Fe8 C28 -12.1(7) .
C27 Fe6 Fe8 C28 111.2(6) .
C24 Fe6 Fe8 C28 -135.7(6) .
C26 Fe6 Fe8 C28 41.1(6) .
Fe7' Fe6 Fe8 C28 -101.8(7) .
Fe7 Fe6 Fe8 C28 -134.5(5) .
Fe5 Fe6 Fe8 C28 -64.6(5) .
Fe5' Fe6 Fe8 C28 -59.1(8) .
Fe8' Fe6 Fe8 C28 -145.7(9) .
C25 Fe6 Fe8 C26 -53.2(5) .
C27 Fe6 Fe8 C26 70.1(4) .
C24 Fe6 Fe8 C26 -176.8(5) .
Fe7' Fe6 Fe8 C26 -142.9(6) .
Fe7 Fe6 Fe8 C26 -175.6(3) .
Fe5 Fe6 Fe8 C26 -105.8(3) .
Fe5' Fe6 Fe8 C26 -100.3(7) .
Fe8' Fe6 Fe8 C26 173.2(8) .
C25 Fe6 Fe8 C32 117.2(4) .
C27 Fe6 Fe8 C32 -119.5(4) .
C24 Fe6 Fe8 C32 -6.4(4) .
C26 Fe6 Fe8 C32 170.4(4) .
Fe7' Fe6 Fe8 C32 27.5(5) .
Fe7 Fe6 Fe8 C32 -5.2(2) .
Fe5 Fe6 Fe8 C32 64.7(2) .
Fe5' Fe6 Fe8 C32 70.2(7) .
Fe8' Fe6 Fe8 C32 -16.4(7) .
C25 Fe6 Fe8 Fe7 122.4(4) .
C27 Fe6 Fe8 Fe7 -114.3(3) .
C24 Fe6 Fe8 Fe7 -1.2(3) .
C26 Fe6 Fe8 Fe7 175.6(3) .
Fe7' Fe6 Fe8 Fe7 32.7(5) .
Fe5 Fe6 Fe8 Fe7 69.85(5) .
Fe5' Fe6 Fe8 Fe7 75.4(6) .
Fe8' Fe6 Fe8 Fe7 -11.2(7) .
C25 Fe6 Fe8 Fe5 52.6(4) .
C27 Fe6 Fe8 Fe5 175.9(3) .
C24 Fe6 Fe8 Fe5 -71.0(3) .
C26 Fe6 Fe8 Fe5 105.8(3) .
Fe7' Fe6 Fe8 Fe5 -37.1(5) .
Fe7 Fe6 Fe8 Fe5 -69.85(5) .
Fe5' Fe6 Fe8 Fe5 5.5(6) .
Fe8' Fe6 Fe8 Fe5 -81.1(7) .
C31 Fe7 Fe8 C29 145.2(5) .
C30 Fe7 Fe8 C29 5.9(4) .
C32 Fe7 Fe8 C29 85.7(4) .
C24 Fe7 Fe8 C29 -100.3(4) .
Fe6 Fe7 Fe8 C29 -101.3(3) .
Fe5 Fe7 Fe8 C29 -171.8(3) .
C31 Fe7 Fe8 C28 37.2(6) .
C30 Fe7 Fe8 C28 -102.1(5) .
C32 Fe7 Fe8 C28 -22.2(5) .
C24 Fe7 Fe8 C28 151.7(5) .
Fe6 Fe7 Fe8 C28 150.7(4) .
Fe5 Fe7 Fe8 C28 80.2(4) .
C31 Fe7 Fe8 C26 -109.9(5) .
C30 Fe7 Fe8 C26 110.7(4) .
C32 Fe7 Fe8 C26 -169.4(4) .
C24 Fe7 Fe8 C26 4.6(4) .
Fe6 Fe7 Fe8 C26 3.5(2) .
Fe5 Fe7 Fe8 C26 -67.0(2) .
C31 Fe7 Fe8 C32 59.5(5) .
C30 Fe7 Fe8 C32 -79.8(4) .
C24 Fe7 Fe8 C32 174.0(4) .
Fe6 Fe7 Fe8 C32 172.9(3) .
Fe5 Fe7 Fe8 C32 102.5(3) .
C31 Fe7 Fe8 Fe6 -113.4(4) .
C30 Fe7 Fe8 Fe6 107.2(3) .
C32 Fe7 Fe8 Fe6 -172.9(3) .
C24 Fe7 Fe8 Fe6 1.0(3) .
Fe5 Fe7 Fe8 Fe6 -70.47(5) .
C31 Fe7 Fe8 Fe5 -43.0(4) .
C30 Fe7 Fe8 Fe5 177.7(3) .
C32 Fe7 Fe8 Fe5 -102.5(3) .
C24 Fe7 Fe8 Fe5 71.5(3) .
Fe6 Fe7 Fe8 Fe5 70.47(5) .
C22 Fe5 Fe8 C29 -1.1(12) .
C21 Fe5 Fe8 C29 124.1(11) .
C23 Fe5 Fe8 C29 -129.7(11) .
Fe7 Fe5 Fe8 C29 33.5(11) .
Fe6 Fe5 Fe8 C29 -37.6(11) .
C22 Fe5 Fe8 C28 -169.9(5) .
C21 Fe5 Fe8 C28 -44.6(4) .
C23 Fe5 Fe8 C28 61.6(4) .
Fe7 Fe5 Fe8 C28 -135.2(3) .
Fe6 Fe5 Fe8 C28 153.7(3) .
C22 Fe5 Fe8 C26 84.1(5) .
C21 Fe5 Fe8 C26 -150.7(4) .
C23 Fe5 Fe8 C26 -44.4(3) .
Fe7 Fe5 Fe8 C26 118.8(2) .
Fe6 Fe5 Fe8 C26 47.6(2) .
C22 Fe5 Fe8 C32 -80.1(5) .
C21 Fe5 Fe8 C32 45.2(4) .
C23 Fe5 Fe8 C32 151.4(4) .
Fe7 Fe5 Fe8 C32 -45.4(2) .
Fe6 Fe5 Fe8 C32 -116.5(2) .
C22 Fe5 Fe8 Fe6 36.5(5) .
C21 Fe5 Fe8 Fe6 161.7(3) .
C23 Fe5 Fe8 Fe6 -92.0(3) .
Fe7 Fe5 Fe8 Fe6 71.15(5) .
C22 Fe5 Fe8 Fe7 -34.7(5) .
C21 Fe5 Fe8 Fe7 90.6(3) .
C23 Fe5 Fe8 Fe7 -163.2(3) .
Fe6 Fe5 Fe8 Fe7 -71.15(5) .
C25 Fe6 Fe7' Fe5' -100.2(6) .
C27 Fe6 Fe7' Fe5' 165.5(7) .
C24 Fe6 Fe7' Fe5' 151.9(10) .
C26 Fe6 Fe7' Fe5' -9.6(9) .
Fe8 Fe6 Fe7' Fe5' 29.8(6) .
Fe7 Fe6 Fe7' Fe5' 69.9(6) .
Fe5 Fe6 Fe7' Fe5' -16.9(5) .
Fe8' Fe6 Fe7' Fe5' 61.5(7) .
C25 Fe6 Fe7' Fe8' -161.7(6) .
C27 Fe6 Fe7' Fe8' 104.0(8) .
C24 Fe6 Fe7' Fe8' 90.5(9) .
C26 Fe6 Fe7' Fe8' -71.0(8) .
Fe8 Fe6 Fe7' Fe8' -31.7(6) .
Fe7 Fe6 Fe7' Fe8' 8.4(6) .
Fe5 Fe6 Fe7' Fe8' -78.3(7) .
Fe5' Fe6 Fe7' Fe8' -61.5(7) .
C32 Fe5' Fe7' Fe6 -97.9(6) .
Fe8' Fe5' Fe7' Fe6 -78.6(7) .
C32 Fe5' Fe7' Fe8' -19.3(7) .
Fe6 Fe5' Fe7' Fe8' 78.6(8) .
C32 Fe5' Fe8' Fe7' 137.6(14) .
Fe6 Fe5' Fe8' Fe7' -52.1(6) .
C32 Fe5' Fe8' Fe6 -170.3(15) .
Fe7' Fe5' Fe8' Fe6 52.1(6) .
Fe6 Fe7' Fe8' Fe5' 77.7(7) .
Fe5' Fe7' Fe8' Fe6 -77.7(7) .
C25 Fe6 Fe8' Fe5' -42.0(13) .
C27 Fe6 Fe8' Fe5' 153.7(7) .
C24 Fe6 Fe8' Fe5' -116.2(8) .
C26 Fe6 Fe8' Fe5' 59.3(7) .
Fe7' Fe6 Fe8' Fe5' -76.3(8) .
Fe8 Fe6 Fe8' Fe5' 54.0(7) .
Fe7 Fe6 Fe8' Fe5' -95.1(15) .
Fe5 Fe6 Fe8' Fe5' -23.0(6) .
C25 Fe6 Fe8' Fe7' 34.3(12) .
C27 Fe6 Fe8' Fe7' -130.0(7) .
C24 Fe6 Fe8' Fe7' -39.9(6) .
C26 Fe6 Fe8' Fe7' 135.6(6) .
Fe8 Fe6 Fe8' Fe7' 130.3(8) .
Fe7 Fe6 Fe8' Fe7' -18.9(12) .
Fe5 Fe6 Fe8' Fe7' 53.3(6) .
Fe5' Fe6 Fe8' Fe7' 76.3(8) .
C22 Fe5 C21 O21 -97(20) .
C23 Fe5 C21 O21 3(20) .
Fe7 Fe5 C21 O21 171(20) .
Fe6 Fe5 C21 O21 150(19) .
Fe8 Fe5 C21 O21 113(20) .
C21 Fe5 C22 O22 76(10) .
C23 Fe5 C22 O22 -27(10) .
Fe7 Fe5 C22 O22 174(10) .
Fe6 Fe5 C22 O22 -128(10) .
Fe8 Fe5 C22 O22 -158(10) .
C22 Fe5 C23 O23 58(20) .
C21 Fe5 C23 O23 -43(20) .
Fe7 Fe5 C23 O23 169(20) .
Fe6 Fe5 C23 O23 151(20) .
Fe8 Fe5 C23 O23 -151(20) .
C25 Fe6 C24 O24 43.6(15) .
C27 Fe6 C24 O24 -53.3(15) .
C26 Fe6 C24 O24 174.7(11) .
Fe7' Fe6 C24 O24 117.1(19) .
Fe8 Fe6 C24 O24 -176.4(14) .
Fe7 Fe6 C24 O24 -177.6(17) .
Fe5 Fe6 C24 O24 125.4(15) .
Fe5' Fe6 C24 O24 142.7(15) .
Fe8' Fe6 C24 O24 -169.1(17) .
C25 Fe6 C24 Fe7 -138.7(3) .
C27 Fe6 C24 Fe7 124.3(3) .
C26 Fe6 C24 Fe7 -7.7(15) .
Fe7' Fe6 C24 Fe7 -65.3(8) .
Fe8 Fe6 C24 Fe7 1.3(4) .
Fe5 Fe6 C24 Fe7 -56.9(2) .
Fe5' Fe6 C24 Fe7 -39.7(5) .
Fe8' Fe6 C24 Fe7 8.6(5) .
C31 Fe7 C24 O24 -38.7(11) .
C30 Fe7 C24 O24 57.7(11) .
C32 Fe7 C24 O24 -167.4(10) .
Fe6 Fe7 C24 O24 178.2(13) .
Fe8 Fe7 C24 O24 177.0(10) .
Fe5 Fe7 C24 O24 -124.3(11) .
C31 Fe7 C24 Fe6 143.1(4) .
C30 Fe7 C24 Fe6 -120.5(4) .
C32 Fe7 C24 Fe6 14.4(14) .
Fe8 Fe7 C24 Fe6 -1.2(3) .
Fe5 Fe7 C24 Fe6 57.5(2) .
C27 Fe6 C25 O25 -34(6) .
C24 Fe6 C25 O25 -134(6) .
C26 Fe6 C25 O25 58(6) .
Fe7' Fe6 C25 O25 -169(6) .
Fe8 Fe6 C25 O25 97(6) .
Fe7 Fe6 C25 O25 -179(100) .
Fe5 Fe6 C25 O25 143(6) .
Fe5' Fe6 C25 O25 126(6) .
Fe8' Fe6 C25 O25 160(6) .
C25 Fe6 C26 O26 -37.2(12) .
C27 Fe6 C26 O26 58.5(12) .
C24 Fe6 C26 O26 -168.7(13) .
Fe7' Fe6 C26 O26 -124.9(12) .
Fe8 Fe6 C26 O26 -179.4(13) .
Fe7 Fe6 C26 O26 -175.3(10) .
Fe5 Fe6 C26 O26 -119.5(11) .
Fe5' Fe6 C26 O26 -134.3(13) .
Fe8' Fe6 C26 O26 176.0(12) .
C25 Fe6 C26 Fe8 142.2(3) .
C27 Fe6 C26 Fe8 -122.1(3) .
C24 Fe6 C26 Fe8 10.6(15) .
Fe7' Fe6 C26 Fe8 54.4(7) .
Fe7 Fe6 C26 Fe8 4.1(3) .
Fe5 Fe6 C26 Fe8 59.89(19) .
Fe5' Fe6 C26 Fe8 45.1(5) .
Fe8' Fe6 C26 Fe8 -4.7(5) .
C29 Fe8 C26 O26 -72.2(11) .
C28 Fe8 C26 O26 18.4(12) .
C32 Fe8 C26 O26 158.5(9) .
Fe6 Fe8 C26 O26 179.4(12) .
Fe7 Fe8 C26 O26 175.3(10) .
Fe5 Fe8 C26 O26 122.0(11) .
C29 Fe8 C26 Fe6 108.4(3) .
C28 Fe8 C26 Fe6 -160.9(3) .
C32 Fe8 C26 Fe6 -20.9(8) .
Fe7 Fe8 C26 Fe6 -4.0(3) .
Fe5 Fe8 C26 Fe6 -57.33(18) .
C25 Fe6 C27 O27 -12(20) .
C24 Fe6 C27 O27 86(20) .
C26 Fe6 C27 O27 -106(20) .
Fe7' Fe6 C27 O27 78(20) .
Fe8 Fe6 C27 O27 -152(20) .
Fe7 Fe6 C27 O27 138(20) .
Fe5 Fe6 C27 O27 -74(21) .
Fe5' Fe6 C27 O27 -136(19) .
Fe8' Fe6 C27 O27 159(20) .
C29 Fe8 C28 O28 -67(9) .
C26 Fe8 C28 O28 -164(9) .
C32 Fe8 C28 O28 33(9) .
Fe6 Fe8 C28 O28 165(9) .
Fe7 Fe8 C28 O28 49(10) .
Fe5 Fe8 C28 O28 110(9) .
C28 Fe8 C29 O29 -26(12) .
C26 Fe8 C29 O29 81(12) .
C32 Fe8 C29 O29 -120(12) .
Fe6 Fe8 C29 O29 131(12) .
Fe7 Fe8 C29 O29 -165(12) .
Fe5 Fe8 C29 O29 164(12) .
C31 Fe7 C30 O30 -14(10) .
C32 Fe7 C30 O30 87(10) .
C24 Fe7 C30 O30 -107(10) .
Fe6 Fe7 C30 O30 -152(10) .
Fe8 Fe7 C30 O30 141(10) .
Fe5 Fe7 C30 O30 -160(6) .
C30 Fe7 C31 O31 -28(16) .
C32 Fe7 C31 O31 -126(16) .
C24 Fe7 C31 O31 69(16) .
Fe6 Fe7 C31 O31 102(16) .
Fe8 Fe7 C31 O31 -172(16) .
Fe5 Fe7 C31 O31 150(16) .
C31 Fe7 C32 O32 31.6(16) .
C30 Fe7 C32 O32 -65.8(16) .
C24 Fe7 C32 O32 159.3(13) .
Fe6 Fe7 C32 O32 170.9(14) .
Fe8 Fe7 C32 O32 177.6(17) .
Fe5 Fe7 C32 O32 116.5(16) .
C31 Fe7 C32 Fe8 -146.0(3) .
C30 Fe7 C32 Fe8 116.7(3) .
C24 Fe7 C32 Fe8 -18.2(13) .
Fe6 Fe7 C32 Fe8 -6.7(3) .
Fe5 Fe7 C32 Fe8 -61.08(17) .
C31 Fe7 C32 Fe5' -97.8(6) .
C30 Fe7 C32 Fe5' 164.8(6) .
C24 Fe7 C32 Fe5' 29.9(14) .
Fe6 Fe7 C32 Fe5' 41.5(5) .
Fe8 Fe7 C32 Fe5' 48.2(5) .
Fe5 Fe7 C32 Fe5' -12.9(5) .
C29 Fe8 C32 O32 75.3(9) .
C28 Fe8 C32 O32 -13.7(9) .
C26 Fe8 C32 O32 -155.8(7) .
Fe6 Fe8 C32 O32 -172.2(8) .
Fe7 Fe8 C32 O32 -178.5(10) .
Fe5 Fe8 C32 O32 -118.8(9) .
C29 Fe8 C32 Fe7 -106.2(3) .
C28 Fe8 C32 Fe7 164.9(4) .
C26 Fe8 C32 Fe7 22.7(8) .
Fe6 Fe8 C32 Fe7 6.4(3) .
Fe5 Fe8 C32 Fe7 59.7(2) .
C29 Fe8 C32 Fe5' 178.5(7) .
C28 Fe8 C32 Fe5' 89.5(7) .
C26 Fe8 C32 Fe5' -52.7(10) .
Fe6 Fe8 C32 Fe5' -69.0(7) .
Fe7 Fe8 C32 Fe5' -75.3(7) .
Fe5 Fe8 C32 Fe5' -15.6(7) .
Fe8' Fe5' C32 O32 -179.8(16) .
Fe7' Fe5' C32 O32 -143.3(8) .
Fe6 Fe5' C32 O32 171.5(7) .
Fe8' Fe5' C32 Fe7 -26.1(12) .
Fe7' Fe5' C32 Fe7 10.4(5) .
Fe6 Fe5' C32 Fe7 -34.7(4) .
Fe8' Fe5' C32 Fe8 65.9(13) .
Fe7' Fe5' C32 Fe8 102.4(8) .
Fe6 Fe5' C32 Fe8 57.3(4) .
C103 N1 C101 C102 -57.7(11) .
C107 N1 C101 C102 63.2(10) .
C105 N1 C101 C102 -177.5(9) .
C101 N1 C103 C104 -55.3(11) .
C107 N1 C103 C104 -178.1(9) .
C105 N1 C103 C104 61.9(11) .
C101 N1 C105 C106 -179.1(8) .
C103 N1 C105 C106 60.7(9) .
C107 N1 C105 C106 -58.5(9) .
C101 N1 C107 C108 60.9(9) .
C103 N1 C107 C108 -176.6(8) .
C105 N1 C107 C108 -56.2(9) .
C207 N2 C201 C202 57.7(10) .
C203 N2 C201 C202 -61.1(10) .
C205 N2 C201 C202 178.2(8) .
C207 N2 C203 C204 -177.1(8) .
C205 N2 C203 C204 60.2(10) .
C201 N2 C203 C204 -57.2(10) .
C207 N2 C205 C206 -57.7(11) .
C203 N2 C205 C206 63.5(10) .
C201 N2 C205 C206 -177.5(9) .
C203 N2 C207 C208 179.4(8) .
C205 N2 C207 C208 -57.4(11) .
C201 N2 C207 C208 60.2(10) .
C317 N3 C301 C302 126.7(16) .
C303 N3 C301 C302 -55.9(16) .
C315 N3 C301 C302 160(18) .
C305 N3 C301 C302 -178.9(13) .
C311 N3 C301 C302 5.0(14) .
C313 N3 C301 C302 -110.9(15) .
C307 N3 C301 C302 62.6(15) .
C301 N3 C303 C304 -50.4(16) .
C317 N3 C303 C304 -22(12) .
C315 N3 C303 C304 127.7(16) .
C305 N3 C303 C304 70.7(15) .
C311 N3 C303 C304 -114.8(15) .
C313 N3 C303 C304 4.0(15) .
C307 N3 C303 C304 -172.3(14) .
C301 N3 C305 C306 179.4(14) .
C317 N3 C305 C306 -130.9(16) .
C303 N3 C305 C306 54.4(16) .
C315 N3 C305 C306 -1.8(15) .
C311 N3 C305 C306 -47(10) .
C313 N3 C305 C306 116.8(16) .
C307 N3 C305 C306 -60.4(16) .
C301 N3 C307 C308 59.3(13) .
C317 N3 C307 C308 5.7(13) .
C303 N3 C307 C308 -176.8(11) .
C315 N3 C307 C308 -117.4(13) .
C305 N3 C307 C308 -58.3(13) .
C311 N3 C307 C308 123.0(14) .
C313 N3 C307 C308 148(8) .
C301 N3 C311 C312 -5.1(15) .
C317 N3 C311 C312 -57.7(17) .
C303 N3 C311 C312 117.0(16) .
C315 N3 C311 C312 176.3(15) .
C305 N3 C311 C312 -140(9) .
C313 N3 C311 C312 57.0(17) .
C307 N3 C311 C312 -125.7(17) .
C301 N3 C313 C314 130(2) .
C317 N3 C313 C314 -179(2) .
C303 N3 C313 C314 3.2(19) .
C315 N3 C313 C314 -53(2) .
C305 N3 C313 C314 -115(2) .
C311 N3 C313 C314 63(2) .
C307 N3 C313 C314 39(10) .
C301 N3 C315 C316 11(20) .
C317 N3 C315 C316 44(2) .
C303 N3 C315 C316 -133.7(19) .
C305 N3 C315 C316 -10.4(16) .
C311 N3 C315 C316 165.8(17) .
C313 N3 C315 C316 -76.8(19) .
C307 N3 C315 C316 109.7(18) .
C301 N3 C317 C318 -127.0(19) .
C303 N3 C317 C318 -156(10) .
C315 N3 C317 C318 54.9(19) .
C305 N3 C317 C318 108.9(17) .
C311 N3 C317 C318 -65.5(18) .
C313 N3 C317 C318 178.1(16) .
C307 N3 C317 C318 -5.7(15) .
C403 N4 C401 C402 120(2) 2_556
C403 N4 C401 C402 -60(2) .
C405 N4 C401 C402 -110(2) 2_556
C405 N4 C401 C402 70(2) .
C401 N4 C401 C402 -30(100) 2_556
C407 N4 C401 C402 5(2) 2_556
C407 N4 C401 C402 -175(2) .
C403 N4 C403 C404 -120(100) 2_556
C405 N4 C403 C404 14(2) 2_556
C405 N4 C403 C404 -166(2) .
C401 N4 C403 C404 142(3) 2_556
C401 N4 C403 C404 -38(3) .
C407 N4 C403 C404 -108(2) 2_556
C407 N4 C403 C404 72(2) .
C403 N4 C405 C406 -9(2) 2_556
C403 N4 C405 C406 171(2) .
C405 N4 C405 C406 171(100) 2_556
C401 N4 C405 C406 -139(2) 2_556
C401 N4 C405 C406 41(2) .
C407 N4 C405 C406 112(2) 2_556
C407 N4 C405 C406 -68(2) .
C403 N4 C407 C408 -98(3) 2_556
C403 N4 C407 C408 82(3) .
C405 N4 C407 C408 136(3) 2_556
C405 N4 C407 C408 -44(3) .
C401 N4 C407 C408 21(3) 2_556
C401 N4 C407 C408 -159(3) .
C407 N4 C407 C408 -31(67) 2_556
C505 N5 C501 C502 -178.0(15) .
C505 N5 C501 C502 2.0(15) 2_755
C503 N5 C501 C502 126.4(17) 2_755
C503 N5 C501 C502 -53.6(17) .
C507 N5 C501 C502 -121.4(17) 2_755
C507 N5 C501 C502 58.6(17) .
C501 N5 C501 C502 -124(100) 2_755
C505 N5 C503 C504 55.2(16) .
C505 N5 C503 C504 -124.8(16) 2_755
C503 N5 C503 C504 -127(100) 2_755
C507 N5 C503 C504 2.5(13) 2_755
C507 N5 C503 C504 -177.5(13) .
C501 N5 C503 C504 116.9(15) 2_755
C501 N5 C503 C504 -63.1(15) .
C505 N5 C505 C506 23(100) 2_755
C503 N5 C505 C506 -116.6(16) 2_755
C503 N5 C505 C506 63.4(16) .
C507 N5 C505 C506 120.8(15) 2_755
C507 N5 C505 C506 -59.2(15) .
C501 N5 C505 C506 1.5(14) 2_755
C501 N5 C505 C506 -178.5(14) .
C505 N5 C507 C508 -55.6(14) .
C505 N5 C507 C508 124.4(14) 2_755
C503 N5 C507 C508 -4.0(13) 2_755
C503 N5 C507 C508 176.0(13) .
C507 N5 C507 C508 -105(100) 2_755
C501 N5 C507 C508 -117.2(14) 2_755
C501 N5 C507 C508 62.8(14) .
