#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016498.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_7016498
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            'C38 H61 Fe5 N3 O14'
_chemical_formula_weight         1063.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 91.7880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6836(14)
_cell_length_b                   17.4956(14)
_cell_length_c                   14.9768(12)
_cell_measurement_reflns_used    9206
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5595
_cell_measurement_theta_min      2.152
_cell_volume                     4631.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24090
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.7309
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     405
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0373
_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)+(0.0584P)²+6.9407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                3811
_reflns_number_total             4717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10648a.txt
_cod_data_source_block           c2m
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7016498
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.23628(3) 0.5000 0.14717(4) 0.04738(18) Uani 1 2 d S . .
Fe2 Fe 0.24995(2) 0.42525(3) 0.29739(3) 0.05048(16) Uani 1 1 d U . .
H1 H 0.299(3) 0.5000 0.343(3) 0.061 Uiso 1 2 d S . .
Fe3 Fe 0.36147(3) 0.5000 0.24738(5) 0.0563(2) Uani 1 2 d S . .
Fe4 Fe 0.12842(3) 0.5000 0.25689(4) 0.0558(2) Uani 1 2 d S . .
C1 C 0.1345(3) 0.5000 0.1169(3) 0.0672(15) Uani 1 2 d S . .
C2 C 0.2571(2) 0.4273(2) 0.0706(3) 0.0627(9) Uani 1 1 d . . .
C3 C 0.3914(3) 0.5000 0.1381(4) 0.0639(13) Uani 1 2 d S . .
C4 C 0.4538(3) 0.5000 0.2898(4) 0.0852(19) Uani 1 2 d S . .
C5 C 0.3453(2) 0.3891(2) 0.2546(3) 0.0653(9) Uani 1 1 d . . .
C6 C 0.2527(2) 0.3736(3) 0.3973(3) 0.0787(12) Uani 1 1 d . . .
C7 C 0.2017(2) 0.3573(2) 0.2325(3) 0.0648(9) Uani 1 1 d . . .
C8 C 0.0595(2) 0.4298(3) 0.2558(3) 0.0718(11) Uani 1 1 d . . .
C9 C 0.1610(3) 0.5000 0.3724(4) 0.107(3) Uani 1 2 d SU . .
O1 O 0.0863(2) 0.5000 0.0629(3) 0.134(3) Uani 1 2 d S . .
O2 O 0.26977(19) 0.3840(2) 0.0154(2) 0.1019(11) Uani 1 1 d . . .
O3 O 0.4198(2) 0.5000 0.0694(3) 0.0838(12) Uani 1 2 d S . .
O4 O 0.5177(2) 0.5000 0.3084(4) 0.138(3) Uani 1 2 d S . .
O5 O 0.37789(17) 0.33175(19) 0.2409(2) 0.0897(9) Uani 1 1 d . . .
O6 O 0.2525(2) 0.3377(3) 0.4620(2) 0.1260(15) Uani 1 1 d . . .
O7 O 0.17541(19) 0.30605(18) 0.1934(2) 0.0897(9) Uani 1 1 d . . .
O8 O 0.01182(18) 0.3844(2) 0.2562(3) 0.1111(13) Uani 1 1 d . . .
O9 O 0.1494(2) 0.5000 0.4495(3) 0.130(3) Uani 1 2 d S . .
N1 N 0.0000 0.2404(2) 0.5000 0.0645(9) Uani 1 2 d SDU . .
C101 C -0.0801(4) 0.2287(6) 0.5168(6) 0.0849(19) Uani 0.50 1 d PDU A -1
H10A H -0.0951 0.1791 0.4934 0.102 Uiso 0.50 1 calc PR A -1
H10B H -0.1092 0.2670 0.4839 0.102 Uiso 0.50 1 calc PR A -1
C102 C -0.1006(7) 0.2326(11) 0.6134(6) 0.097(4) Uani 0.50 1 d PDU A -1
H10C H -0.1539 0.2236 0.6184 0.146 Uiso 0.50 1 calc PR A -1
H10D H -0.0882 0.2822 0.6369 0.146 Uiso 0.50 1 calc PR A -1
H10E H -0.0728 0.1943 0.6467 0.146 Uiso 0.50 1 calc PR A -1
C103 C 0.0043(5) 0.2328(6) 0.3988(4) 0.0805(19) Uani 0.50 1 d PDU A -1
H10F H -0.0221 0.1861 0.3822 0.097 Uiso 0.50 1 calc PR A -1
H10G H -0.0249 0.2746 0.3728 0.097 Uiso 0.50 1 calc PR A -1
C104 C 0.0779(7) 0.2314(12) 0.3536(8) 0.105(4) Uani 0.50 1 d PDU A -1
H10H H 0.0691 0.2254 0.2904 0.158 Uiso 0.50 1 calc PR A -1
H10I H 0.1079 0.1895 0.3762 0.158 Uiso 0.50 1 calc PR A -1
H10J H 0.1043 0.2786 0.3650 0.158 Uiso 0.50 1 calc PR A -1
C105 C 0.0533(5) 0.1850(4) 0.5425(6) 0.0838(19) Uani 0.50 1 d PDU A -1
H10K H 0.0522 0.1920 0.6067 0.101 Uiso 0.50 1 calc PR A -1
H10L H 0.1039 0.1975 0.5243 0.101 Uiso 0.50 1 calc PR A -1
C106 C 0.0392(7) 0.1014(5) 0.5224(7) 0.106(3) Uani 0.50 1 d PDU A -1
H10M H 0.0775 0.0710 0.5523 0.159 Uiso 0.50 1 calc PR A -1
H10N H 0.0408 0.0930 0.4591 0.159 Uiso 0.50 1 calc PR A -1
H10O H -0.0097 0.0870 0.5431 0.159 Uiso 0.50 1 calc PR A -1
C107 C 0.0270(5) 0.3186(4) 0.5244(7) 0.090(2) Uani 0.50 1 d PDU A -1
H10P H 0.0782 0.3252 0.5043 0.108 Uiso 0.50 1 calc PR A -1
H10Q H 0.0281 0.3238 0.5889 0.108 Uiso 0.50 1 calc PR A -1
C108 C -0.0248(6) 0.3830(5) 0.4821(10) 0.110(4) Uani 0.50 1 d PDU A -1
H10R H -0.0055 0.4322 0.4997 0.164 Uiso 0.50 1 calc PR A -1
H10S H -0.0754 0.3773 0.5026 0.164 Uiso 0.50 1 calc PR A -1
H10T H -0.0253 0.3789 0.4182 0.164 Uiso 0.50 1 calc PR A -1
N2 N 0.2196(2) 0.5000 0.7234(3) 0.0677(10) Uani 1 2 d SDU . .
C201 C 0.1754(11) 0.5612(7) 0.6734(12) 0.071(2) Uani 0.261(3) 1 d PDU B -1
H20A H 0.1223 0.5539 0.6855 0.085 Uiso 0.261(3) 1 calc PR B -1
H20B H 0.1811 0.5522 0.6100 0.085 Uiso 0.261(3) 1 calc PR B -1
C202 C 0.1943(15) 0.6446(9) 0.6916(14) 0.083(4) Uani 0.261(3) 1 d PDU B -1
H20C H 0.1592 0.6767 0.6589 0.124 Uiso 0.261(3) 1 calc PR B -1
H20D H 0.2448 0.6551 0.6731 0.124 Uiso 0.261(3) 1 calc PR B -1
H20E H 0.1910 0.6547 0.7544 0.124 Uiso 0.261(3) 1 calc PR B -1
C203 C 0.3001(4) 0.5082(17) 0.6949(7) 0.071(2) Uani 0.261(3) 1 d PDU B -1
H20F H 0.3276 0.4635 0.7161 0.086 Uiso 0.261(3) 1 calc PR B -1
H20G H 0.3217 0.5519 0.7265 0.086 Uiso 0.261(3) 1 calc PR B -1
C204 C 0.3168(11) 0.518(2) 0.5965(9) 0.075(4) Uani 0.261(3) 1 d PDU B -1
H20H H 0.3703 0.5236 0.5899 0.113 Uiso 0.261(3) 1 calc PR B -1
H20I H 0.2914 0.5628 0.5738 0.113 Uiso 0.261(3) 1 calc PR B -1
H20J H 0.2992 0.4739 0.5639 0.113 Uiso 0.261(3) 1 calc PR B -1
C205 C 0.1846(11) 0.4275(6) 0.6871(13) 0.071(2) Uani 0.261(3) 1 d PDU B -1
H20K H 0.1821 0.4307 0.6224 0.086 Uiso 0.261(3) 1 calc PR B -1
H20L H 0.1331 0.4242 0.7073 0.086 Uiso 0.261(3) 1 calc PR B -1
C206 C 0.2263(12) 0.3545(10) 0.714(2) 0.078(4) Uani 0.261(3) 1 d PDU B -1
H20M H 0.2018 0.3115 0.6857 0.117 Uiso 0.261(3) 1 calc PR B -1
H20N H 0.2256 0.3485 0.7776 0.117 Uiso 0.261(3) 1 calc PR B -1
H20O H 0.2777 0.3574 0.6954 0.117 Uiso 0.261(3) 1 calc PR B -1
C207 C 0.2179(6) 0.5104(13) 0.8200(5) 0.0720(18) Uani 0.261(3) 1 d PDU B -1
H20P H 0.2288 0.5634 0.8341 0.086 Uiso 0.261(3) 1 calc PR B -1
H20Q H 0.2572 0.4793 0.8482 0.086 Uiso 0.261(3) 1 calc PR B -1
C208 C 0.1416(8) 0.489(2) 0.8589(11) 0.071(4) Uani 0.261(3) 1 d PDU B -1
H20R H 0.1480 0.4805 0.9220 0.106 Uiso 0.261(3) 1 calc PR B -1
H20S H 0.1229 0.4431 0.8307 0.106 Uiso 0.261(3) 1 calc PR B -1
H20T H 0.1061 0.5296 0.8483 0.106 Uiso 0.261(3) 1 calc PR B -1
C211 C 0.2226(6) 0.495(2) 0.6272(5) 0.0696(18) Uani 0.239(3) 1 d PDU B -2
H21A H 0.1849 0.5287 0.6008 0.084 Uiso 0.239(3) 1 calc PR B -2
H21B H 0.2093 0.4429 0.6093 0.084 Uiso 0.239(3) 1 calc PR B -2
C212 C 0.2995(11) 0.514(3) 0.5899(13) 0.074(4) Uani 0.239(3) 1 d PDU B -2
H21C H 0.2975 0.5080 0.5261 0.111 Uiso 0.239(3) 1 calc PR B -2
H21D H 0.3373 0.4808 0.6156 0.111 Uiso 0.239(3) 1 calc PR B -2
H21E H 0.3121 0.5662 0.6044 0.111 Uiso 0.239(3) 1 calc PR B -2
C213 C 0.1394(4) 0.499(3) 0.7530(7) 0.068(2) Uani 0.478(6) 2 d SPDU B -2
H21F H 0.1145 0.4570 0.7209 0.081 Uiso 0.239(3) 1 calc PR B -2
H21G H 0.1160 0.5454 0.7315 0.081 Uiso 0.239(3) 1 calc PR B -2
C214 C 0.1189(10) 0.490(3) 0.8500(9) 0.073(4) Uani 0.239(3) 1 d PDU B -2
H21H H 0.0648 0.4880 0.8541 0.109 Uiso 0.239(3) 1 calc PR B -2
H21I H 0.1378 0.5335 0.8834 0.109 Uiso 0.239(3) 1 calc PR B -2
H21J H 0.1409 0.4443 0.8741 0.109 Uiso 0.239(3) 1 calc PR B -2
C215 C 0.2695(9) 0.4461(8) 0.7755(11) 0.074(2) Uani 0.239(3) 1 d PDU B -2
H21K H 0.2660 0.4562 0.8389 0.089 Uiso 0.239(3) 1 calc PR B -2
H21L H 0.3217 0.4529 0.7591 0.089 Uiso 0.239(3) 1 calc PR B -2
C216 C 0.2438(12) 0.3645(9) 0.7545(14) 0.082(4) Uani 0.239(3) 1 d PDU B -2
H21M H 0.2756 0.3291 0.7872 0.124 Uiso 0.239(3) 1 calc PR B -2
H21N H 0.2474 0.3551 0.6917 0.124 Uiso 0.239(3) 1 calc PR B -2
H21O H 0.1923 0.3581 0.7716 0.124 Uiso 0.239(3) 1 calc PR B -2
C217 C 0.2490(10) 0.5768(6) 0.7564(12) 0.074(2) Uani 0.239(3) 1 d PDU B -2
H21P H 0.3006 0.5825 0.7371 0.088 Uiso 0.239(3) 1 calc PR B -2
H21Q H 0.2509 0.5757 0.8211 0.088 Uiso 0.239(3) 1 calc PR B -2
C218 C 0.2047(17) 0.6481(11) 0.7267(19) 0.081(5) Uani 0.239(3) 1 d PDU B -2
H21R H 0.2293 0.6928 0.7510 0.121 Uiso 0.239(3) 1 calc PR B -2
H21S H 0.1542 0.6451 0.7480 0.121 Uiso 0.239(3) 1 calc PR B -2
H21T H 0.2030 0.6511 0.6627 0.121 Uiso 0.239(3) 1 calc PR B -2
N3 N 0.0000 0.2215(2) 0.0000 0.0664(10) Uani 1 2 d SDU . .
C301 C -0.0425(5) 0.1512(5) -0.0215(6) 0.088(2) Uani 0.50 1 d PDU C -1
H30A H -0.0897 0.1518 0.0097 0.105 Uiso 0.50 1 calc PR C -1
H30B H -0.0134 0.1074 -0.0004 0.105 Uiso 0.50 1 calc PR C -1
C302 C -0.0597(11) 0.1423(12) -0.1218(9) 0.108(5) Uani 0.50 1 d PDU C -1
H30C H -0.0894 0.0970 -0.1321 0.161 Uiso 0.50 1 calc PR C -1
H30D H -0.0132 0.1382 -0.1527 0.161 Uiso 0.50 1 calc PR C -1
H30E H -0.0875 0.1860 -0.1434 0.161 Uiso 0.50 1 calc PR C -1
C303 C -0.0449(5) 0.2916(5) -0.0111(7) 0.092(2) Uani 0.50 1 d PDU C -1
H30F H -0.0491 0.3043 -0.0741 0.110 Uiso 0.50 1 calc PR C -1
H30G H -0.0187 0.3333 0.0194 0.110 Uiso 0.50 1 calc PR C -1
C304 C -0.1260(5) 0.2833(7) 0.0267(7) 0.097(3) Uani 0.50 1 d PDU C -1
H30H H -0.1537 0.3299 0.0165 0.146 Uiso 0.50 1 calc PR C -1
H30I H -0.1222 0.2732 0.0896 0.146 Uiso 0.50 1 calc PR C -1
H30J H -0.1521 0.2419 -0.0030 0.146 Uiso 0.50 1 calc PR C -1
C305 C 0.0711(5) 0.2236(5) -0.0529(6) 0.088(2) Uani 0.50 1 d PDU C -1
H30K H 0.0605 0.2014 -0.1114 0.106 Uiso 0.50 1 calc PR C -1
H30L H 0.1094 0.1923 -0.0229 0.106 Uiso 0.50 1 calc PR C -1
C306 C 0.1025(9) 0.3049(7) -0.0648(11) 0.138(5) Uani 0.50 1 d PDU C -1
H30M H 0.1480 0.3027 -0.0981 0.208 Uiso 0.50 1 calc PR C -1
H30N H 0.1134 0.3271 -0.0072 0.208 Uiso 0.50 1 calc PR C -1
H30O H 0.0656 0.3357 -0.0965 0.208 Uiso 0.50 1 calc PR C -1
C307 C 0.0264(5) 0.2140(5) 0.0977(5) 0.086(2) Uani 0.50 1 d PDU C -1
H30P H -0.0177 0.2075 0.1338 0.103 Uiso 0.50 1 calc PR C -1
H30Q H 0.0508 0.2614 0.1160 0.103 Uiso 0.50 1 calc PR C -1
C308 C 0.0814(10) 0.1478(10) 0.1178(11) 0.097(4) Uani 0.50 1 d PDU C -1
H30R H 0.0949 0.1474 0.1803 0.146 Uiso 0.50 1 calc PR C -1
H30S H 0.1261 0.1543 0.0839 0.146 Uiso 0.50 1 calc PR C -1
H30T H 0.0575 0.1003 0.1016 0.146 Uiso 0.50 1 calc PR C -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
C2 Fe1 C2 92.6(3) . 6_565
C2 Fe1 C1 93.61(16) . .
C2 Fe1 C1 93.61(16) 6_565 .
C2 Fe1 Fe4 126.50(12) . .
C2 Fe1 Fe4 126.50(12) 6_565 .
C1 Fe1 Fe4 54.20(15) . .
C2 Fe1 Fe2 155.44(13) . 6_565
C2 Fe1 Fe2 100.62(13) 6_565 6_565
C1 Fe1 Fe2 106.00(13) . 6_565
Fe4 Fe1 Fe2 59.74(2) . 6_565
C2 Fe1 Fe2 100.62(13) . .
C2 Fe1 Fe2 155.44(13) 6_565 .
C1 Fe1 Fe2 106.00(13) . .
Fe4 Fe1 Fe2 59.74(2) . .
Fe2 Fe1 Fe2 60.22(3) 6_565 .
C2 Fe1 Fe3 100.48(13) . .
C2 Fe1 Fe3 100.48(13) 6_565 .
C1 Fe1 Fe3 159.52(15) . .
Fe4 Fe1 Fe3 105.32(3) . .
Fe2 Fe1 Fe3 56.97(2) 6_565 .
Fe2 Fe1 Fe3 56.97(2) . .
C7 Fe2 C6 97.2(2) . .
C7 Fe2 C5 90.53(17) . .
C6 Fe2 C5 96.50(19) . .
C7 Fe2 C9 108.75(17) . .
C6 Fe2 C9 83.1(2) . .
C5 Fe2 C9 160.64(17) . .
C7 Fe2 Fe3 124.55(12) . .
C6 Fe2 Fe3 121.71(14) . .
C5 Fe2 Fe3 50.68(13) . .
C9 Fe2 Fe3 113.39(8) . .
C7 Fe2 Fe4 79.86(13) . .
C6 Fe2 Fe4 117.77(15) . .
C5 Fe2 Fe4 145.18(12) . .
C9 Fe2 Fe4 42.71(14) . .
Fe3 Fe2 Fe4 108.93(2) . .
C7 Fe2 Fe1 80.21(13) . .
C6 Fe2 Fe1 176.18(14) . .
C5 Fe2 Fe1 86.35(12) . .
C9 Fe2 Fe1 95.03(12) . .
Fe3 Fe2 Fe1 62.09(2) . .
Fe4 Fe2 Fe1 59.15(2) . .
C7 Fe2 Fe2 133.02(13) . 6_565
C6 Fe2 Fe2 121.15(17) . 6_565
C5 Fe2 Fe2 109.14(13) . 6_565
C9 Fe2 Fe2 56.31(8) . 6_565
Fe3 Fe2 Fe2 58.467(14) . 6_565
Fe4 Fe2 Fe2 59.438(13) . 6_565
Fe1 Fe2 Fe2 59.892(13) . 6_565
C7 Fe2 H1 169.6(15) . .
C6 Fe2 H1 93.1(15) . .
C5 Fe2 H1 87.0(16) . .
C9 Fe2 H1 73.8(16) . .
Fe3 Fe2 H1 47.3(17) . .
Fe4 Fe2 H1 96.5(14) . .
Fe1 Fe2 H1 89.6(15) . .
Fe2 Fe2 H1 39.6(13) 6_565 .
C4 Fe3 C3 92.0(3) . .
C4 Fe3 C5 96.70(11) . .
C3 Fe3 C5 95.79(12) . .
C4 Fe3 C5 96.70(11) . 6_565
C3 Fe3 C5 95.79(12) . 6_565
C5 Fe3 C5 161.9(2) . 6_565
C4 Fe3 Fe2 129.25(16) . 6_565
C3 Fe3 Fe2 123.31(14) . 6_565
C5 Fe3 Fe2 112.51(11) . 6_565
C5 Fe3 Fe2 49.44(11) 6_565 6_565
C4 Fe3 Fe2 129.25(16) . .
C3 Fe3 Fe2 123.31(14) . .
C5 Fe3 Fe2 49.44(11) . .
C5 Fe3 Fe2 112.51(11) 6_565 .
Fe2 Fe3 Fe2 63.07(3) 6_565 .
C4 Fe3 Fe1 166.8(2) . .
C3 Fe3 Fe1 74.85(18) . .
C5 Fe3 Fe1 84.86(11) . .
C5 Fe3 Fe1 84.86(11) 6_565 .
Fe2 Fe3 Fe1 60.94(2) 6_565 .
Fe2 Fe3 Fe1 60.94(2) . .
C4 Fe3 H1 107.4(16) . .
C3 Fe3 H1 160.7(16) . .
C5 Fe3 H1 82.24(17) . .
C5 Fe3 H1 82.24(17) 6_565 .
Fe2 Fe3 H1 42.8(10) 6_565 .
Fe2 Fe3 H1 42.8(10) . .
Fe1 Fe3 H1 85.8(16) . .
C8 Fe4 C8 90.5(3) . 6_565
C8 Fe4 C9 102.24(19) . .
C8 Fe4 C9 102.24(19) 6_565 .
C8 Fe4 C1 92.79(17) . .
C8 Fe4 C1 92.79(17) 6_565 .
C9 Fe4 C1 158.5(2) . .
C8 Fe4 Fe1 122.23(15) . .
C8 Fe4 Fe1 122.23(15) 6_565 .
C9 Fe4 Fe1 113.20(18) . .
C1 Fe4 Fe1 45.30(13) . .
C8 Fe4 Fe2 102.94(13) . .
C8 Fe4 Fe2 161.13(13) 6_565 .
C9 Fe4 Fe2 62.31(15) . .
C1 Fe4 Fe2 99.61(12) . .
Fe1 Fe4 Fe2 61.11(2) . .
C8 Fe4 Fe2 161.13(13) . 6_565
C8 Fe4 Fe2 102.94(13) 6_565 6_565
C9 Fe4 Fe2 62.31(15) . 6_565
C1 Fe4 Fe2 99.61(12) . 6_565
Fe1 Fe4 Fe2 61.11(2) . 6_565
Fe2 Fe4 Fe2 61.12(3) . 6_565
O1 C1 Fe1 149.8(4) . .
O1 C1 Fe4 129.7(4) . .
Fe1 C1 Fe4 80.50(19) . .
O2 C2 Fe1 174.7(4) . .
O3 C3 Fe3 172.1(5) . .
O4 C4 Fe3 172.4(6) . .
O5 C5 Fe2 140.7(3) . .
O5 C5 Fe3 139.4(3) . .
Fe2 C5 Fe3 79.88(16) . .
O6 C6 Fe2 177.5(4) . .
O7 C7 Fe2 172.1(4) . .
O8 C8 Fe4 177.8(4) . .
O9 C9 Fe4 151.5(5) . .
O9 C9 Fe2 127.2(3) . .
Fe4 C9 Fe2 74.98(18) . .
O9 C9 Fe2 127.2(3) . 6_565
Fe4 C9 Fe2 74.98(18) . 6_565
Fe2 C9 Fe2 67.37(15) . 6_565
C101 N1 C101 163.9(9) . 2_556
C101 N1 C105 51.3(5) . 2_556
C101 N1 C105 116.2(6) 2_556 2_556
C101 N1 C105 116.2(6) . .
C101 N1 C105 51.3(5) 2_556 .
C105 N1 C105 98.2(7) 2_556 .
C101 N1 C107 113.0(6) . .
C101 N1 C107 82.3(6) 2_556 .
C105 N1 C107 154.2(5) 2_556 .
C105 N1 C107 107.5(5) . .
C101 N1 C107 82.3(6) . 2_556
C101 N1 C107 113.0(6) 2_556 2_556
C105 N1 C107 107.5(5) 2_556 2_556
C105 N1 C107 154.2(5) . 2_556
C107 N1 C107 46.8(7) . 2_556
C101 N1 C103 103.7(5) . .
C101 N1 C103 74.8(4) 2_556 .
C105 N1 C103 64.3(5) 2_556 .
C105 N1 C103 108.6(5) . .
C107 N1 C103 107.4(6) . .
C107 N1 C103 82.1(5) 2_556 .
C101 N1 C103 74.8(4) . 2_556
C101 N1 C103 103.7(5) 2_556 2_556
C105 N1 C103 108.6(5) 2_556 2_556
C105 N1 C103 64.3(5) . 2_556
C107 N1 C103 82.1(5) . 2_556
C107 N1 C103 107.4(6) 2_556 2_556
C103 N1 C103 170.0(8) . 2_556
N1 C101 C102 115.0(7) . .
N1 C101 H10A 108.5 . .
C102 C101 H10A 108.5 . .
N1 C101 H10B 108.5 . .
C102 C101 H10B 108.5 . .
H10A C101 H10B 107.5 . .
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 . .
C104 C103 N1 121.7(7) . .
C104 C103 H10F 106.9 . .
N1 C103 H10F 106.9 . .
C104 C103 H10G 106.9 . .
N1 C103 H10G 106.9 . .
H10F C103 H10G 106.7 . .
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 116.7(7) . .
N1 C105 H10K 108.1 . .
C106 C105 H10K 108.1 . .
N1 C105 H10L 108.1 . .
C106 C105 H10L 108.1 . .
H10K C105 H10L 107.3 . .
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 112.4(6) . .
N1 C107 H10P 109.1 . .
C108 C107 H10P 109.1 . .
N1 C107 H10Q 109.1 . .
C108 C107 H10Q 109.1 . .
H10P C107 H10Q 107.9 . .
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 . .
C211 N2 C211 8(3) 6_565 .
C211 N2 C207 169.0(17) 6_565 .
C211 N2 C207 176.5(17) . .
C211 N2 C207 176.5(17) 6_565 6_565
C211 N2 C207 169.0(17) . 6_565
C207 N2 C207 14.3(18) . 6_565
C211 N2 C215 121.5(13) 6_565 .
C211 N2 C215 116.1(13) . .
C207 N2 C215 65.9(11) . .
C207 N2 C215 55.6(10) 6_565 .
C211 N2 C215 116.1(13) 6_565 6_565
C211 N2 C215 121.5(13) . 6_565
C207 N2 C215 55.6(10) . 6_565
C207 N2 C215 65.9(11) 6_565 6_565
C215 N2 C215 78.2(12) . 6_565
C211 N2 C213 111.1(6) 6_565 .
C211 N2 C213 111.0(6) . .
C207 N2 C213 70.0(7) . .
C207 N2 C213 69.8(6) 6_565 .
C215 N2 C213 112.5(15) . .
C215 N2 C213 113.9(18) 6_565 .
C211 N2 C205 73.9(16) 6_565 .
C211 N2 C205 67.2(15) . .
C207 N2 C205 116.2(11) . .
C207 N2 C205 103.4(13) 6_565 .
C215 N2 C205 83.5(8) . .
C215 N2 C205 161.7(9) 6_565 .
C213 N2 C205 73(2) . .
C211 N2 C205 67.2(15) 6_565 6_565
C211 N2 C205 73.9(16) . 6_565
C207 N2 C205 103.4(13) . 6_565
C207 N2 C205 116.2(11) 6_565 6_565
C215 N2 C205 161.7(9) . 6_565
C215 N2 C205 83.5(8) 6_565 6_565
C213 N2 C205 75(2) . 6_565
C205 N2 C205 114.8(12) . 6_565
C211 N2 C203 69.3(6) 6_565 .
C211 N2 C203 70.1(6) . .
C207 N2 C203 108.6(6) . .
C207 N2 C203 110.0(6) 6_565 .
C215 N2 C203 70.1(11) . .
C215 N2 C203 62.6(11) 6_565 .
C213 N2 C203 175(2) . .
C205 N2 C203 111.1(12) . .
C205 N2 C203 101.5(15) 6_565 .
C211 N2 C203 70.1(6) 6_565 6_565
C211 N2 C203 69.3(6) . 6_565
C207 N2 C203 110.0(6) . 6_565
C207 N2 C203 108.6(6) 6_565 6_565
C215 N2 C203 62.6(11) . 6_565
C215 N2 C203 70.1(11) 6_565 6_565
C213 N2 C203 173(2) . 6_565
C205 N2 C203 101.5(15) . 6_565
C205 N2 C203 111.1(12) 6_565 6_565
C203 N2 C203 11(2) . 6_565
C211 N2 C201 65.6(14) 6_565 6_565
C211 N2 C201 59.6(14) . 6_565
C207 N2 C201 123.6(12) . 6_565
C207 N2 C201 112.1(11) 6_565 6_565
C215 N2 C201 95.7(8) . 6_565
C215 N2 C201 173.7(9) 6_565 6_565
C213 N2 C201 69.8(19) . 6_565
C205 N2 C201 12.3(10) . 6_565
C205 N2 C201 102.5(7) 6_565 6_565
C203 N2 C201 114.0(14) . 6_565
C203 N2 C201 105.7(11) 6_565 6_565
N2 C201 C202 118.9(12) . .
N2 C201 H20A 107.6 . .
C202 C201 H20A 107.6 . .
N2 C201 H20B 107.6 . .
C202 C201 H20B 107.6 . .
H20A C201 H20B 107.0 . .
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 119.9(9) . .
N2 C203 H20F 107.3 . .
C204 C203 H20F 107.3 . .
N2 C203 H20G 107.3 . .
C204 C203 H20G 107.3 . .
H20F C203 H20G 106.9 . .
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 114.9(13) . .
N2 C205 H20K 108.5 . .
C206 C205 H20K 108.5 . .
N2 C205 H20L 108.5 . .
C206 C205 H20L 108.5 . .
H20K C205 H20L 107.5 . .
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 113.1(10) . .
N2 C207 H20P 109.0 . .
C208 C207 H20P 109.0 . .
N2 C207 H20Q 109.0 . .
C208 C207 H20Q 109.0 . .
H20P C207 H20Q 107.8 . .
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 . .
N2 C211 C212 114.3(11) . .
N2 C211 H21A 108.7 . .
C212 C211 H21A 108.7 . .
N2 C211 H21B 108.7 . .
C212 C211 H21B 108.7 . .
H21A C211 H21B 107.6 . .
C211 C212 H21C 109.5 . .
C211 C212 H21D 109.5 . .
H21C C212 H21D 109.5 . .
C211 C212 H21E 109.5 . .
H21C C212 H21E 109.5 . .
H21D C212 H21E 109.5 . .
N2 C213 C214 122.9(10) . .
N2 C213 H21F 106.6 . .
C214 C213 H21F 106.6 . .
N2 C213 H21G 106.6 . .
C214 C213 H21G 106.6 . .
H21F C213 H21G 106.6 . .
C213 C214 H21H 109.5 . .
C213 C214 H21I 109.5 . .
H21H C214 H21I 109.5 . .
C213 C214 H21J 109.5 . .
H21H C214 H21J 109.5 . .
H21I C214 H21J 109.5 . .
N2 C215 C216 108.4(11) . .
N2 C215 H21K 110.0 . .
C216 C215 H21K 110.0 . .
N2 C215 H21L 110.0 . .
C216 C215 H21L 110.0 . .
H21K C215 H21L 108.4 . .
C215 C216 H21M 109.5 . .
C215 C216 H21N 109.5 . .
H21M C216 H21N 109.5 . .
C215 C216 H21O 109.5 . .
H21M C216 H21O 109.5 . .
H21N C216 H21O 109.5 . .
N2 C217 C218 117.4(13) . .
N2 C217 H21P 108.0 . .
C218 C217 H21P 108.0 . .
N2 C217 H21Q 108.0 . .
C218 C217 H21Q 108.0 . .
H21P C217 H21Q 107.2 . .
C217 C218 H21R 109.5 . .
C217 C218 H21S 109.5 . .
H21R C218 H21S 109.5 . .
C217 C218 H21T 109.5 . .
H21R C218 H21T 109.5 . .
H21S C218 H21T 109.5 . .
C303 N3 C303 66.6(8) . 2
C303 N3 C301 113.8(5) . .
C303 N3 C301 173.6(5) 2 .
C303 N3 C301 173.6(5) . 2
C303 N3 C301 113.8(5) 2 2
C301 N3 C301 66.6(8) . 2
C303 N3 C305 65.3(5) . 2
C303 N3 C305 112.2(5) 2 2
C301 N3 C305 72.9(5) . 2
C301 N3 C305 109.4(6) 2 2
C303 N3 C305 112.2(5) . .
C303 N3 C305 65.3(5) 2 .
C301 N3 C305 109.4(6) . .
C301 N3 C305 72.9(5) 2 .
C305 N3 C305 177.3(7) 2 .
C303 N3 C307 79.4(6) . 2
C303 N3 C307 109.2(6) 2 2
C301 N3 C307 65.1(5) . 2
C301 N3 C307 106.1(6) 2 2
C305 N3 C307 105.7(5) 2 2
C305 N3 C307 74.5(5) . 2
C303 N3 C307 109.2(6) . .
C303 N3 C307 79.4(6) 2 .
C301 N3 C307 106.1(6) . .
C301 N3 C307 65.1(5) 2 .
C305 N3 C307 74.5(5) 2 .
C305 N3 C307 105.7(5) . .
C307 N3 C307 170.1(8) 2 .
N3 C301 C302 112.6(9) . .
N3 C301 H30A 109.1 . .
C302 C301 H30A 109.1 . .
N3 C301 H30B 109.1 . .
C302 C301 H30B 109.1 . .
H30A C301 H30B 107.8 . .
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 112.4(7) . .
N3 C303 H30F 109.1 . .
C304 C303 H30F 109.1 . .
N3 C303 H30G 109.1 . .
C304 C303 H30G 109.1 . .
H30F C303 H30G 107.9 . .
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 113.1(8) . .
N3 C305 H30K 109.0 . .
C306 C305 H30K 109.0 . .
N3 C305 H30L 109.0 . .
C306 C305 H30L 109.0 . .
H30K C305 H30L 107.8 . .
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 115.1(8) . .
N3 C307 H30P 108.5 . .
C308 C307 H30P 108.5 . .
N3 C307 H30Q 108.5 . .
C308 C307 H30Q 108.5 . .
H30P C307 H30Q 107.5 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.759(4) .
Fe1 C2 1.759(4) 6_565
Fe1 C1 1.842(5) .
Fe1 Fe4 2.5561(9) .
Fe1 Fe2 2.6070(7) 6_565
Fe1 Fe2 2.6070(7) .
Fe1 Fe3 2.6356(9) .
Fe2 C7 1.742(4) .
Fe2 C6 1.748(4) .
Fe2 C5 1.930(4) .
Fe2 C9 2.358(5) .
Fe2 Fe3 2.5005(7) .
Fe2 Fe4 2.5719(7) .
Fe2 Fe2 2.6155(10) 6_565
Fe2 H1 1.70(3) .
Fe3 C4 1.733(6) .
Fe3 C3 1.736(6) .
Fe3 C5 1.965(4) .
Fe3 C5 1.965(4) 6_565
Fe3 Fe2 2.5005(7) 6_565
Fe3 H1 1.84(5) .
Fe4 C8 1.730(4) .
Fe4 C8 1.730(4) 6_565
Fe4 C9 1.806(6) .
Fe4 C1 2.102(5) .
Fe4 Fe2 2.5719(7) 6_565
C1 O1 1.157(6) .
C2 O2 1.150(4) .
C3 O3 1.159(6) .
C4 O4 1.156(7) .
C5 O5 1.178(5) .
C6 O6 1.154(5) .
C7 O7 1.161(5) .
C8 O8 1.158(5) .
C9 O9 1.179(7) .
C9 Fe2 2.358(5) 6_565
N1 C101 1.462(6) .
N1 C101 1.462(6) 2_556
N1 C105 1.482(6) 2_556
N1 C105 1.482(6) .
N1 C107 1.490(7) .
N1 C107 1.490(7) 2_556
N1 C103 1.525(6) .
N1 C103 1.525(6) 2_556
C101 C102 1.504(8) .
C101 H10A 0.9700 .
C101 H10B 0.9700 .
C102 H10C 0.9600 .
C102 H10D 0.9600 .
C102 H10E 0.9600 .
C103 C104 1.486(9) .
C103 H10F 0.9700 .
C103 H10G 0.9700 .
C104 H10H 0.9600 .
C104 H10I 0.9600 .
C104 H10J 0.9600 .
C105 C106 1.513(8) .
C105 H10K 0.9700 .
C105 H10L 0.9700 .
C106 H10M 0.9600 .
C106 H10N 0.9600 .
C106 H10O 0.9600 .
C107 C108 1.573(8) .
C107 H10P 0.9700 .
C107 H10Q 0.9700 .
C108 H10R 0.9600 .
C108 H10S 0.9600 .
C108 H10T 0.9600 .
N2 C211 1.446(7) 6_565
N2 C211 1.446(7) .
N2 C207 1.459(7) .
N2 C207 1.459(7) 6_565
N2 C215 1.494(8) .
N2 C215 1.494(8) 6_565
N2 C213 1.499(7) .
N2 C205 1.505(9) .
N2 C205 1.505(8) 6_565
N2 C203 1.506(7) .
N2 C203 1.506(7) 6_565
N2 C201 1.510(8) 6_565
C201 C202 1.520(9) .
C201 H20A 0.9700 .
C201 H20B 0.9700 .
C202 H20C 0.9600 .
C202 H20D 0.9600 .
C202 H20E 0.9600 .
C203 C204 1.521(9) .
C203 H20F 0.9700 .
C203 H20G 0.9700 .
C204 H20H 0.9600 .
C204 H20I 0.9600 .
C204 H20J 0.9600 .
C205 C206 1.523(9) .
C205 H20K 0.9700 .
C205 H20L 0.9700 .
C206 H20M 0.9600 .
C206 H20N 0.9600 .
C206 H20O 0.9600 .
C207 C208 1.533(9) .
C207 H20P 0.9700 .
C207 H20Q 0.9700 .
C208 H20R 0.9600 .
C208 H20S 0.9600 .
C208 H20T 0.9600 .
C211 C212 1.526(9) .
C211 H21A 0.9700 .
C211 H21B 0.9700 .
C212 H21C 0.9600 .
C212 H21D 0.9600 .
C212 H21E 0.9600 .
C213 C214 1.516(9) .
C213 H21F 0.9700 .
C213 H21G 0.9700 .
C214 H21H 0.9600 .
C214 H21I 0.9600 .
C214 H21J 0.9600 .
C215 C216 1.528(9) .
C215 H21K 0.9700 .
C215 H21L 0.9700 .
C216 H21M 0.9600 .
C216 H21N 0.9600 .
C216 H21O 0.9600 .
C217 C218 1.530(10) .
C217 H21P 0.9700 .
C217 H21Q 0.9700 .
C218 H21R 0.9600 .
C218 H21S 0.9600 .
C218 H21T 0.9600 .
N3 C303 1.466(7) .
N3 C303 1.466(7) 2
N3 C301 1.472(7) .
N3 C301 1.472(7) 2
N3 C305 1.507(6) 2
N3 C305 1.507(6) .
N3 C307 1.528(7) 2
N3 C307 1.528(7) .
C301 C302 1.531(9) .
C301 H30A 0.9700 .
C301 H30B 0.9700 .
C302 H30C 0.9600 .
C302 H30D 0.9600 .
C302 H30E 0.9600 .
C303 C304 1.566(8) .
C303 H30F 0.9700 .
C303 H30G 0.9700 .
C304 H30H 0.9600 .
C304 H30I 0.9600 .
C304 H30J 0.9600 .
C305 C306 1.540(9) .
C305 H30K 0.9700 .
C305 H30L 0.9700 .
C306 H30M 0.9600 .
C306 H30N 0.9600 .
C306 H30O 0.9600 .
C307 C308 1.535(9) .
C307 H30P 0.9700 .
C307 H30Q 0.9700 .
C308 H30R 0.9600 .
C308 H30S 0.9600 .
C308 H30T 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
_geom_torsion_site_symmetry_4
C2 Fe1 Fe2 C7 -42.29(17) . .
C2 Fe1 Fe2 C7 -163.7(3) 6_565 .
C1 Fe1 Fe2 C7 54.62(15) . .
Fe4 Fe1 Fe2 C7 83.96(13) . .
Fe2 Fe1 Fe2 C7 154.19(13) 6_565 .
Fe3 Fe1 Fe2 C7 -137.95(13) . .
C2 Fe1 Fe2 C6 -90(3) . .
C2 Fe1 Fe2 C6 149(3) 6_565 .
C1 Fe1 Fe2 C6 7(3) . .
Fe4 Fe1 Fe2 C6 37(3) . .
Fe2 Fe1 Fe2 C6 107(3) 6_565 .
Fe3 Fe1 Fe2 C6 175(3) . .
C2 Fe1 Fe2 C5 48.88(18) . .
C2 Fe1 Fe2 C5 -72.5(3) 6_565 .
C1 Fe1 Fe2 C5 145.79(15) . .
Fe4 Fe1 Fe2 C5 175.13(13) . .
Fe2 Fe1 Fe2 C5 -114.64(13) 6_565 .
Fe3 Fe1 Fe2 C5 -46.78(13) . .
C2 Fe1 Fe2 C9 -150.48(16) . .
C2 Fe1 Fe2 C9 88.1(3) 6_565 .
C1 Fe1 Fe2 C9 -53.57(14) . .
Fe4 Fe1 Fe2 C9 -24.23(11) . .
Fe2 Fe1 Fe2 C9 46.00(11) 6_565 .
Fe3 Fe1 Fe2 C9 113.85(11) . .
C2 Fe1 Fe2 Fe3 95.67(12) . .
C2 Fe1 Fe2 Fe3 -25.7(3) 6_565 .
C1 Fe1 Fe2 Fe3 -167.42(8) . .
Fe4 Fe1 Fe2 Fe3 -138.08(2) . .
Fe2 Fe1 Fe2 Fe3 -67.853(16) 6_565 .
C2 Fe1 Fe2 Fe4 -126.25(12) . .
C2 Fe1 Fe2 Fe4 112.4(3) 6_565 .
C1 Fe1 Fe2 Fe4 -29.34(8) . .
Fe2 Fe1 Fe2 Fe4 70.230(15) 6_565 .
Fe3 Fe1 Fe2 Fe4 138.08(2) . .
C2 Fe1 Fe2 Fe2 163.52(12) . 6_565
C2 Fe1 Fe2 Fe2 42.1(3) 6_565 6_565
C1 Fe1 Fe2 Fe2 -99.57(8) . 6_565
Fe4 Fe1 Fe2 Fe2 -70.230(15) . 6_565
Fe3 Fe1 Fe2 Fe2 67.853(16) . 6_565
C7 Fe2 Fe3 C4 -116.6(2) . .
C6 Fe2 Fe3 C4 10.6(3) . .
C5 Fe2 Fe3 C4 -59.9(2) . .
C9 Fe2 Fe3 C4 107.1(2) . .
Fe4 Fe2 Fe3 C4 152.83(18) . .
Fe1 Fe2 Fe3 C4 -169.85(19) . .
Fe2 Fe2 Fe3 C4 120.09(19) 6_565 .
C7 Fe2 Fe3 C3 9.5(2) . .
C6 Fe2 Fe3 C3 136.7(2) . .
C5 Fe2 Fe3 C3 66.2(2) . .
C9 Fe2 Fe3 C3 -126.8(2) . .
Fe4 Fe2 Fe3 C3 -81.03(14) . .
Fe1 Fe2 Fe3 C3 -43.71(14) . .
Fe2 Fe2 Fe3 C3 -113.77(14) 6_565 .
C7 Fe2 Fe3 C5 -56.7(2) . .
C6 Fe2 Fe3 C5 70.5(2) . .
C9 Fe2 Fe3 C5 167.0(2) . .
Fe4 Fe2 Fe3 C5 -147.25(15) . .
Fe1 Fe2 Fe3 C5 -109.92(15) . .
Fe2 Fe2 Fe3 C5 -179.99(15) 6_565 .
C7 Fe2 Fe3 C5 123.3(2) . 6_565
C6 Fe2 Fe3 C5 -109.5(2) . 6_565
C5 Fe2 Fe3 C5 180.0(3) . 6_565
C9 Fe2 Fe3 C5 -13.00(19) . 6_565
Fe4 Fe2 Fe3 C5 32.73(13) . 6_565
Fe1 Fe2 Fe3 C5 70.05(12) . 6_565
Fe2 Fe2 Fe3 C5 -0.01(12) 6_565 6_565
C7 Fe2 Fe3 Fe2 123.32(16) . 6_565
C6 Fe2 Fe3 Fe2 -109.5(2) . 6_565
C5 Fe2 Fe3 Fe2 179.99(15) . 6_565
C9 Fe2 Fe3 Fe2 -12.99(15) . 6_565
Fe4 Fe2 Fe3 Fe2 32.74(3) . 6_565
Fe1 Fe2 Fe3 Fe2 70.062(16) . 6_565
C7 Fe2 Fe3 Fe1 53.26(16) . .
C6 Fe2 Fe3 Fe1 -179.6(2) . .
C5 Fe2 Fe3 Fe1 109.92(15) . .
C9 Fe2 Fe3 Fe1 -83.05(15) . .
Fe4 Fe2 Fe3 Fe1 -37.32(2) . .
Fe2 Fe2 Fe3 Fe1 -70.062(16) 6_565 .
C2 Fe1 Fe3 C4 47.32(13) . .
C2 Fe1 Fe3 C4 -47.32(13) 6_565 .
C1 Fe1 Fe3 C4 180.000(2) . .
Fe4 Fe1 Fe3 C4 180.000(1) . .
Fe2 Fe1 Fe3 C4 -143.250(15) 6_565 .
Fe2 Fe1 Fe3 C4 143.250(15) . .
C2 Fe1 Fe3 C3 47.32(13) . .
C2 Fe1 Fe3 C3 -47.32(13) 6_565 .
C1 Fe1 Fe3 C3 180.0 . .
Fe4 Fe1 Fe3 C3 180.0 . .
Fe2 Fe1 Fe3 C3 -143.250(15) 6_565 .
Fe2 Fe1 Fe3 C3 143.250(15) . .
C2 Fe1 Fe3 C5 -50.11(17) . .
C2 Fe1 Fe3 C5 -144.75(17) 6_565 .
C1 Fe1 Fe3 C5 82.57(11) . .
Fe4 Fe1 Fe3 C5 82.57(11) . .
Fe2 Fe1 Fe3 C5 119.32(11) 6_565 .
Fe2 Fe1 Fe3 C5 45.82(11) . .
C2 Fe1 Fe3 C5 144.75(17) . 6_565
C2 Fe1 Fe3 C5 50.11(17) 6_565 6_565
C1 Fe1 Fe3 C5 -82.57(11) . 6_565
Fe4 Fe1 Fe3 C5 -82.57(11) . 6_565
Fe2 Fe1 Fe3 C5 -45.82(11) 6_565 6_565
Fe2 Fe1 Fe3 C5 -119.32(11) . 6_565
C2 Fe1 Fe3 Fe2 -169.43(13) . 6_565
C2 Fe1 Fe3 Fe2 95.93(13) 6_565 6_565
C1 Fe1 Fe3 Fe2 -36.750(15) . 6_565
Fe4 Fe1 Fe3 Fe2 -36.750(15) . 6_565
Fe2 Fe1 Fe3 Fe2 -73.50(3) . 6_565
C2 Fe1 Fe3 Fe2 -95.93(13) . .
C2 Fe1 Fe3 Fe2 169.43(13) 6_565 .
C1 Fe1 Fe3 Fe2 36.750(15) . .
Fe4 Fe1 Fe3 Fe2 36.750(15) . .
Fe2 Fe1 Fe3 Fe2 73.50(3) 6_565 .
C2 Fe1 Fe4 C8 -7.0(2) . .
C2 Fe1 Fe4 C8 121.2(2) 6_565 .
C1 Fe1 Fe4 C8 57.11(15) . .
Fe2 Fe1 Fe4 C8 -158.39(16) 6_565 .
Fe2 Fe1 Fe4 C8 -87.38(15) . .
Fe3 Fe1 Fe4 C8 -122.89(15) . .
C2 Fe1 Fe4 C8 -121.2(2) . 6_565
C2 Fe1 Fe4 C8 7.0(2) 6_565 6_565
C1 Fe1 Fe4 C8 -57.11(15) . 6_565
Fe2 Fe1 Fe4 C8 87.38(15) 6_565 6_565
Fe2 Fe1 Fe4 C8 158.39(16) . 6_565
Fe3 Fe1 Fe4 C8 122.89(15) . 6_565
C2 Fe1 Fe4 C9 115.93(17) . .
C2 Fe1 Fe4 C9 -115.93(17) 6_565 .
C1 Fe1 Fe4 C9 180.0 . .
Fe2 Fe1 Fe4 C9 -35.503(14) 6_565 .
Fe2 Fe1 Fe4 C9 35.503(14) . .
Fe3 Fe1 Fe4 C9 0.0 . .
C2 Fe1 Fe4 C1 -64.07(17) . .
C2 Fe1 Fe4 C1 64.07(17) 6_565 .
Fe2 Fe1 Fe4 C1 144.497(14) 6_565 .
Fe2 Fe1 Fe4 C1 -144.497(14) . .
Fe3 Fe1 Fe4 C1 180.0 . .
C2 Fe1 Fe4 Fe2 80.43(17) . .
C2 Fe1 Fe4 Fe2 -151.43(17) 6_565 .
C1 Fe1 Fe4 Fe2 144.497(14) . .
Fe2 Fe1 Fe4 Fe2 -71.01(3) 6_565 .
Fe3 Fe1 Fe4 Fe2 -35.503(14) . .
C2 Fe1 Fe4 Fe2 151.43(17) . 6_565
C2 Fe1 Fe4 Fe2 -80.43(17) 6_565 6_565
C1 Fe1 Fe4 Fe2 -144.497(14) . 6_565
Fe2 Fe1 Fe4 Fe2 71.01(3) . 6_565
Fe3 Fe1 Fe4 Fe2 35.503(14) . 6_565
C7 Fe2 Fe4 C8 35.3(2) . .
C6 Fe2 Fe4 C8 -57.5(2) . .
C5 Fe2 Fe4 C8 111.4(3) . .
C9 Fe2 Fe4 C8 -97.18(19) . .
Fe3 Fe2 Fe4 C8 158.51(15) . .
Fe1 Fe2 Fe4 C8 119.89(15) . .
Fe2 Fe2 Fe4 C8 -169.13(15) 6_565 .
C7 Fe2 Fe4 C8 169.8(5) . 6_565
C6 Fe2 Fe4 C8 77.0(5) . 6_565
C5 Fe2 Fe4 C8 -114.1(5) . 6_565
C9 Fe2 Fe4 C8 37.3(5) . 6_565
Fe3 Fe2 Fe4 C8 -67.0(5) . 6_565
Fe1 Fe2 Fe4 C8 -105.6(5) . 6_565
Fe2 Fe2 Fe4 C8 -34.6(5) 6_565 6_565
C7 Fe2 Fe4 C9 132.48(17) . .
C6 Fe2 Fe4 C9 39.6(2) . .
C5 Fe2 Fe4 C9 -151.5(3) . .
Fe3 Fe2 Fe4 C9 -104.31(12) . .
Fe1 Fe2 Fe4 C9 -142.93(12) . .
Fe2 Fe2 Fe4 C9 -71.94(12) 6_565 .
C7 Fe2 Fe4 C1 -59.84(14) . .
C6 Fe2 Fe4 C1 -152.68(19) . .
C5 Fe2 Fe4 C1 16.2(2) . .
C9 Fe2 Fe4 C1 167.68(14) . .
Fe3 Fe2 Fe4 C1 63.37(7) . .
Fe1 Fe2 Fe4 C1 24.75(7) . .
Fe2 Fe2 Fe4 C1 95.74(7) 6_565 .
C7 Fe2 Fe4 Fe1 -84.59(13) . .
C6 Fe2 Fe4 Fe1 -177.43(18) . .
C5 Fe2 Fe4 Fe1 -8.5(2) . .
C9 Fe2 Fe4 Fe1 142.93(12) . .
Fe3 Fe2 Fe4 Fe1 38.62(2) . .
Fe2 Fe2 Fe4 Fe1 70.984(15) 6_565 .
C7 Fe2 Fe4 Fe2 -155.58(12) . 6_565
C6 Fe2 Fe4 Fe2 111.59(18) . 6_565
C5 Fe2 Fe4 Fe2 -79.5(2) . 6_565
C9 Fe2 Fe4 Fe2 71.94(12) . 6_565
Fe3 Fe2 Fe4 Fe2 -32.37(3) . 6_565
Fe1 Fe2 Fe4 Fe2 -70.984(15) . 6_565
C2 Fe1 C1 O1 -46.41(13) . .
C2 Fe1 C1 O1 46.41(13) 6_565 .
Fe4 Fe1 C1 O1 180.0 . .
Fe2 Fe1 C1 O1 148.54(3) 6_565 .
Fe2 Fe1 C1 O1 -148.54(3) . .
Fe3 Fe1 C1 O1 180.0 . .
C2 Fe1 C1 Fe4 133.59(13) . .
C2 Fe1 C1 Fe4 -133.59(13) 6_565 .
Fe2 Fe1 C1 Fe4 -31.46(3) 6_565 .
Fe2 Fe1 C1 Fe4 31.46(3) . .
Fe3 Fe1 C1 Fe4 0.0 . .
C8 Fe4 C1 O1 45.33(13) . .
C8 Fe4 C1 O1 -45.33(13) 6_565 .
C9 Fe4 C1 O1 180.0 . .
Fe1 Fe4 C1 O1 180.0 . .
Fe2 Fe4 C1 O1 148.956(18) . .
Fe2 Fe4 C1 O1 -148.956(18) 6_565 .
C8 Fe4 C1 Fe1 -134.67(13) . .
C8 Fe4 C1 Fe1 134.67(13) 6_565 .
C9 Fe4 C1 Fe1 0.0 . .
Fe2 Fe4 C1 Fe1 -31.044(18) . .
Fe2 Fe4 C1 Fe1 31.044(18) 6_565 .
C2 Fe1 C2 O2 -22(4) 6_565 .
C1 Fe1 C2 O2 72(4) . .
Fe4 Fe1 C2 O2 119(4) . .
Fe2 Fe1 C2 O2 -145(4) 6_565 .
Fe2 Fe1 C2 O2 179(100) . .
Fe3 Fe1 C2 O2 -123(4) . .
C4 Fe3 C3 O3 0.000(2) . .
C5 Fe3 C3 O3 -96.94(11) . .
C5 Fe3 C3 O3 96.94(11) 6_565 .
Fe2 Fe3 C3 O3 141.26(8) 6_565 .
Fe2 Fe3 C3 O3 -141.26(8) . .
Fe1 Fe3 C3 O3 180.000(2) . .
C3 Fe3 C4 O4 0.000(4) . .
C5 Fe3 C4 O4 96.07(12) . .
C5 Fe3 C4 O4 -96.07(12) 6_565 .
Fe2 Fe3 C4 O4 -137.52(12) 6_565 .
Fe2 Fe3 C4 O4 137.52(12) . .
Fe1 Fe3 C4 O4 0.000(4) . .
C7 Fe2 C5 O5 -44.5(5) . .
C6 Fe2 C5 O5 52.8(6) . .
C9 Fe2 C5 O5 140.6(5) . .
Fe3 Fe2 C5 O5 179.0(6) . .
Fe4 Fe2 C5 O5 -117.3(5) . .
Fe1 Fe2 C5 O5 -124.6(5) . .
Fe2 Fe2 C5 O5 179.0(5) 6_565 .
C7 Fe2 C5 Fe3 136.51(16) . .
C6 Fe2 C5 Fe3 -126.19(18) . .
C9 Fe2 C5 Fe3 -38.4(5) . .
Fe4 Fe2 C5 Fe3 63.7(2) . .
Fe1 Fe2 C5 Fe3 56.36(9) . .
Fe2 Fe2 C5 Fe3 0.01(13) 6_565 .
C4 Fe3 C5 O5 -41.5(6) . .
C3 Fe3 C5 O5 51.2(5) . .
C5 Fe3 C5 O5 -179.1(4) 6_565 .
Fe2 Fe3 C5 O5 -179.1(5) 6_565 .
Fe2 Fe3 C5 O5 -179.1(6) . .
Fe1 Fe3 C5 O5 125.3(5) . .
C4 Fe3 C5 Fe2 137.6(2) . .
C3 Fe3 C5 Fe2 -129.8(2) . .
C5 Fe3 C5 Fe2 -0.1(8) 6_565 .
Fe2 Fe3 C5 Fe2 -0.01(14) 6_565 .
Fe1 Fe3 C5 Fe2 -55.60(9) . .
C7 Fe2 C6 O6 -17(12) . .
C5 Fe2 C6 O6 -108(12) . .
C9 Fe2 C6 O6 91(12) . .
Fe3 Fe2 C6 O6 -155(12) . .
Fe4 Fe2 C6 O6 66(12) . .
Fe1 Fe2 C6 O6 30(14) . .
Fe2 Fe2 C6 O6 135(12) 6_565 .
C6 Fe2 C7 O7 -48(3) . .
C5 Fe2 C7 O7 49(3) . .
C9 Fe2 C7 O7 -133(3) . .
Fe3 Fe2 C7 O7 89(3) . .
Fe4 Fe2 C7 O7 -165(3) . .
Fe1 Fe2 C7 O7 135(3) . .
Fe2 Fe2 C7 O7 166(3) 6_565 .
C8 Fe4 C8 O8 -22(11) 6_565 .
C9 Fe4 C8 O8 81(11) . .
C1 Fe4 C8 O8 -114(11) . .
Fe1 Fe4 C8 O8 -151(11) . .
Fe2 Fe4 C8 O8 145(11) . .
Fe2 Fe4 C8 O8 114(11) 6_565 .
C8 Fe4 C9 O9 -46.62(14) . .
C8 Fe4 C9 O9 46.62(14) 6_565 .
C1 Fe4 C9 O9 180.000(1) . .
Fe1 Fe4 C9 O9 180.0 . .
Fe2 Fe4 C9 O9 -144.95(6) . .
Fe2 Fe4 C9 O9 144.95(6) 6_565 .
C8 Fe4 C9 Fe2 98.33(16) . .
C8 Fe4 C9 Fe2 -168.43(14) 6_565 .
C1 Fe4 C9 Fe2 -35.05(6) . .
Fe1 Fe4 C9 Fe2 -35.05(6) . .
Fe2 Fe4 C9 Fe2 -70.09(11) 6_565 .
C8 Fe4 C9 Fe2 168.43(14) . 6_565
C8 Fe4 C9 Fe2 -98.33(16) 6_565 6_565
C1 Fe4 C9 Fe2 35.05(6) . 6_565
Fe1 Fe4 C9 Fe2 35.05(6) . 6_565
Fe2 Fe4 C9 Fe2 70.09(11) . 6_565
C7 Fe2 C9 O9 109.8(4) . .
C6 Fe2 C9 O9 14.5(4) . .
C5 Fe2 C9 O9 -75.5(6) . .
Fe3 Fe2 C9 O9 -107.1(3) . .
Fe4 Fe2 C9 O9 159.9(4) . .
Fe1 Fe2 C9 O9 -168.8(4) . .
Fe2 Fe2 C9 O9 -120.4(4) 6_565 .
C7 Fe2 C9 Fe4 -50.06(17) . .
C6 Fe2 C9 Fe4 -145.34(18) . .
C5 Fe2 C9 Fe4 124.6(5) . .
Fe3 Fe2 C9 Fe4 93.01(12) . .
Fe1 Fe2 C9 Fe4 31.30(9) . .
Fe2 Fe2 C9 Fe4 79.70(11) 6_565 .
C7 Fe2 C9 Fe2 -129.76(15) . 6_565
C6 Fe2 C9 Fe2 134.95(18) . 6_565
C5 Fe2 C9 Fe2 44.9(5) . 6_565
Fe3 Fe2 C9 Fe2 13.31(15) . 6_565
Fe4 Fe2 C9 Fe2 -79.70(11) . 6_565
Fe1 Fe2 C9 Fe2 -48.40(10) . 6_565
C101 N1 C101 C102 96.7(10) 2_556 .
C105 N1 C101 C102 139.5(13) 2_556 .
C105 N1 C101 C102 60.4(12) . .
C107 N1 C101 C102 -64.6(12) . .
C107 N1 C101 C102 -100.7(11) 2_556 .
C103 N1 C101 C102 179.5(10) . .
C103 N1 C101 C102 9.7(11) 2_556 .
C101 N1 C103 C104 -172.5(12) . .
C101 N1 C103 C104 -9.1(12) 2_556 .
C105 N1 C103 C104 -138.7(13) 2_556 .
C105 N1 C103 C104 -48.3(13) . .
C107 N1 C103 C104 67.7(12) . .
C107 N1 C103 C104 107.5(12) 2_556 .
C103 N1 C103 C104 -92.0(12) 2_556 .
C101 N1 C105 C106 55.5(9) . .
C101 N1 C105 C106 -112.3(10) 2_556 .
C105 N1 C105 C106 4.7(6) 2_556 .
C107 N1 C105 C106 -176.7(8) . .
C107 N1 C105 C106 -172.0(11) 2_556 .
C103 N1 C105 C106 -60.8(9) . .
C103 N1 C105 C106 111.5(9) 2_556 .
C101 N1 C107 C108 -51.1(10) . .
C101 N1 C107 C108 134.1(9) 2_556 .
C105 N1 C107 C108 -4.0(17) 2_556 .
C105 N1 C107 C108 179.4(8) . .
C107 N1 C107 C108 2.2(7) 2_556 .
C103 N1 C107 C108 62.7(9) . .
C103 N1 C107 C108 -120.8(9) 2_556 .
C211 N2 C201 C202 -117(2) 6_565 .
C211 N2 C201 C202 -122(2) . .
C207 N2 C201 C202 55(2) . .
C207 N2 C201 C202 64(2) 6_565 .
C215 N2 C201 C202 -16(12) . .
C215 N2 C201 C202 0(2) 6_565 .
C213 N2 C201 C202 113(3) . .
C205 N2 C201 C202 -180(2) . .
C205 N2 C201 C202 8(7) 6_565 .
C203 N2 C201 C202 -63(2) . .
C203 N2 C201 C202 -71(2) 6_565 .
C201 N2 C201 C202 -178.5(13) 6_565 .
C211 N2 C203 C204 2(3) 6_565 .
C211 N2 C203 C204 10(3) . .
C207 N2 C203 C204 -166(2) . .
C207 N2 C203 C204 179(2) 6_565 .
C215 N2 C203 C204 139(3) . .
C215 N2 C203 C204 -134(3) 6_565 .
C213 N2 C203 C204 -95(9) . .
C205 N2 C203 C204 65(3) . .
C205 N2 C203 C204 -58(3) 6_565 .
C203 N2 C203 C204 94(3) 6_565 .
C201 N2 C203 C204 52(3) 6_565 .
C211 N2 C205 C206 117(2) 6_565 .
C211 N2 C205 C206 114(2) . .
C207 N2 C205 C206 -67(2) . .
C207 N2 C205 C206 -60(2) 6_565 .
C215 N2 C205 C206 -8(2) . .
C215 N2 C205 C206 -8(5) 6_565 .
C213 N2 C205 C206 -124(2) . .
C205 N2 C205 C206 172.2(12) 6_565 .
C203 N2 C205 C206 58(2) . .
C203 N2 C205 C206 52(2) 6_565 .
C201 N2 C205 C206 164(9) 6_565 .
C211 N2 C207 C208 113(4) 6_565 .
C211 N2 C207 C208 123(13) . .
C207 N2 C207 C208 -71.2(19) 6_565 .
C215 N2 C207 C208 -112(2) . .
C215 N2 C207 C208 156(2) 6_565 .
C213 N2 C207 C208 15(3) . .
C205 N2 C207 C208 -43(2) . .
C205 N2 C207 C208 83(2) 6_565 .
C203 N2 C207 C208 -169(2) . .
C203 N2 C207 C208 -158(2) 6_565 .
C201 N2 C207 C208 -32(2) 6_565 .
C211 N2 C211 C212 74(3) 6_565 .
C207 N2 C211 C212 60(15) . .
C207 N2 C211 C212 -101(4) 6_565 .
C215 N2 C211 C212 -63(3) . .
C215 N2 C211 C212 28(3) 6_565 .
C213 N2 C211 C212 166(3) . .
C205 N2 C211 C212 -133(3) . .
C205 N2 C211 C212 100(3) 6_565 .
C203 N2 C211 C212 -9(3) . .
C203 N2 C211 C212 -21(3) 6_565 .
C201 N2 C211 C212 -144(3) 6_565 .
C211 N2 C213 C214 178(4) 6_565 .
C211 N2 C213 C214 170(4) . .
C207 N2 C213 C214 -14(4) . .
C207 N2 C213 C214 1(4) 6_565 .
C215 N2 C213 C214 38(5) . .
C215 N2 C213 C214 -49(5) 6_565 .
C205 N2 C213 C214 113(5) . .
C205 N2 C213 C214 -125(5) 6_565 .
C203 N2 C213 C214 -87(11) . .
C203 N2 C213 C214 78(9) 6_565 .
C201 N2 C213 C214 126(5) 6_565 .
C211 N2 C215 C216 -69(2) 6_565 .
C211 N2 C215 C216 -63.2(19) . .
C207 N2 C215 C216 120.0(17) . .
C207 N2 C215 C216 108.6(18) 6_565 .
C215 N2 C215 C216 177.3(10) 6_565 .
C213 N2 C215 C216 66(2) . .
C205 N2 C215 C216 -2.5(16) . .
C205 N2 C215 C216 177(3) 6_565 .
C203 N2 C215 C216 -117.8(18) . .
C203 N2 C215 C216 -109.1(18) 6_565 .
C201 N2 C215 C216 -4.3(17) 6_565 .
C211 N2 C217 C218 60.8(19) 6_565 .
C211 N2 C217 C218 64(2) . .
C207 N2 C217 C218 -116(2) . .
C207 N2 C217 C218 -121.3(18) 6_565 .
C215 N2 C217 C218 -172(2) . .
C215 N2 C217 C218 -175(4) 6_565 .
C213 N2 C217 C218 -55(2) . .
C205 N2 C217 C218 -5(14) . .
C205 N2 C217 C218 7.9(18) 6_565 .
C203 N2 C217 C218 123.2(19) . .
C203 N2 C217 C218 127.9(19) 6_565 .
C201 N2 C217 C218 10(5) 6_565 .
C303 N3 C301 C302 71.3(12) . .
C303 N3 C301 C302 -21(6) 2 .
C301 N3 C301 C302 -115.7(13) 2 .
C305 N3 C301 C302 123.5(12) 2 .
C305 N3 C301 C302 -55.1(12) . .
C307 N3 C301 C302 6.5(11) 2 .
C307 N3 C301 C302 -168.7(10) . .
C303 N3 C303 C304 -143.9(12) 2 .
C301 N3 C303 C304 43.0(10) . .
C301 N3 C303 C304 -49(6) 2 .
C305 N3 C303 C304 -13.3(8) 2 .
C305 N3 C303 C304 167.9(8) . .
C307 N3 C303 C304 99.6(8) 2 .
C307 N3 C303 C304 -75.2(9) . .
C303 N3 C305 C306 30.0(12) . .
C303 N3 C305 C306 -18.8(10) 2 .
C301 N3 C305 C306 157.2(10) . .
C301 N3 C305 C306 -146.0(11) 2 .
C305 N3 C305 C306 5.8(10) 2 .
C307 N3 C305 C306 101.3(11) 2 .
C307 N3 C305 C306 -88.9(11) . .
C303 N3 C307 C308 -173.7(11) . .
C303 N3 C307 C308 -113.2(12) 2 .
C301 N3 C307 C308 63.4(12) . .
C301 N3 C307 C308 9.4(11) 2 .
C305 N3 C307 C308 130.0(12) 2 .
C305 N3 C307 C308 -52.8(12) . .
C307 N3 C307 C308 37.3(11) 2 .
