#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051825.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_7051825
loop_
_publ_author_name
'Braga, Dario'
'Giaffreda, Stefano Luca'
'Grepioni, Fabrizia'
'Palladino, Giuseppe'
'Polito, Marco'
_publ_section_title
;
 Mechanochemical assembly of hybrid organic--organometallic materials.
 Solid--solid reactions of 1,1′-di-pyridyl-ferrocene with
 organic acids
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              820
_journal_paper_doi               10.1039/b714923a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C112 H82 Fe4 N8 O20 S5'
_chemical_formula_weight         2243.56
_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                92.5990(10)
_cell_angle_beta                 98.5300(10)
_cell_angle_gamma                104.3260(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2235(6)
_cell_length_b                   9.5841(6)
_cell_length_c                   28.3262(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2390.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            20854
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0827P)²+0.1714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                6499
_reflns_number_total             10819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714923a.txt
_cod_data_source_block           '[FePy2]+[tiophendycarboxylic_acid]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051825
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
C1 C 0.1713(3) 0.7364(2) 0.18908(8) 0.0473(9) Uani 1 1 d G . .
H1 H 0.1583 0.6467 0.1727 0.057 Uiso 1 1 calc R . .
C2 C 0.0925(2) 0.7664(3) 0.22615(9) 0.0548(10) Uani 1 1 d G . .
H2 H 0.0187 0.6997 0.2383 0.066 Uiso 1 1 calc R . .
C3 C 0.1460(3) 0.9160(3) 0.24135(7) 0.0537(10) Uani 1 1 d G . .
H3 H 0.1134 0.9645 0.2652 0.064 Uiso 1 1 calc R . .
C4 C 0.2579(3) 0.9786(2) 0.21368(8) 0.0449(8) Uani 1 1 d G . .
H4 H 0.3116 1.0752 0.2163 0.054 Uiso 1 1 calc R . .
C5 C 0.2736(2) 0.8676(2) 0.18138(7) 0.0389(8) Uani 1 1 d G . .
C6 C 0.3738(3) 0.8848(4) 0.14493(11) 0.0355(7) Uani 1 1 d . . .
C7 C 0.3879(4) 0.7666(4) 0.11751(12) 0.0444(8) Uani 1 1 d . . .
H7 H 0.3355 0.6736 0.1224 0.053 Uiso 1 1 calc R . .
C8 C 0.4806(4) 0.7881(4) 0.08267(12) 0.0492(9) Uani 1 1 d . . .
H8 H 0.4905 0.7080 0.0649 0.059 Uiso 1 1 calc R . .
C9 C 0.5464(4) 1.0317(4) 0.10060(13) 0.0518(9) Uani 1 1 d . . .
H9 H 0.6012 1.1231 0.0951 0.062 Uiso 1 1 calc R . .
C10 C 0.4585(4) 1.0191(4) 0.13639(12) 0.0465(8) Uani 1 1 d . . .
H10 H 0.4563 1.1011 0.1548 0.056 Uiso 1 1 calc R . .
C11 C -0.0252(3) 1.04946(19) 0.13918(8) 0.0453(8) Uani 1 1 d G . .
H11 H 0.0216 1.1480 0.1435 0.054 Uiso 1 1 calc R . .
C12 C -0.1290(3) 0.9721(3) 0.16707(7) 0.0510(9) Uani 1 1 d G . .
H12 H -0.1622 1.0111 0.1929 0.061 Uiso 1 1 calc R . .
C13 C -0.1732(2) 0.8248(2) 0.14868(8) 0.0499(9) Uani 1 1 d G . .
H13 H -0.2405 0.7504 0.1603 0.060 Uiso 1 1 calc R . .
C14 C -0.0968(3) 0.8111(2) 0.10942(8) 0.0442(8) Uani 1 1 d G . .
H14 H -0.1052 0.7261 0.0908 0.053 Uiso 1 1 calc R . .
C15 C -0.0053(2) 0.9499(2) 0.10355(7) 0.0379(7) Uani 1 1 d G . .
C16 C 0.0956(3) 0.9827(4) 0.06780(10) 0.0358(7) Uani 1 1 d . . .
C17 C 0.1096(4) 0.8764(4) 0.03528(12) 0.0456(8) Uani 1 1 d . . .
H17 H 0.0562 0.7809 0.0364 0.055 Uiso 1 1 calc R . .
C18 C 0.2021(4) 0.9113(4) 0.00138(13) 0.0490(9) Uani 1 1 d . . .
H18 H 0.2097 0.8382 -0.0201 0.059 Uiso 1 1 calc R . .
C19 C 0.2707(4) 1.1498(4) 0.02947(13) 0.0552(10) Uani 1 1 d . . .
H19 H 0.3270 1.2439 0.0278 0.066 Uiso 1 1 calc R . .
C20 C 0.1791(4) 1.1223(4) 0.06410(12) 0.0484(9) Uani 1 1 d . . .
H20 H 0.1733 1.1977 0.0850 0.058 Uiso 1 1 calc R . .
N1 N 0.5551(3) 0.9183(3) 0.07394(10) 0.0453(7) Uani 1 1 d . . .
N2 N 0.2809(3) 1.0456(3) -0.00168(10) 0.0451(7) Uani 1 1 d . . .
H201 H 0.373(4) 1.056(4) -0.0341(12) 0.054 Uiso 1 1 d . . .
Fe1 Fe 0.05552(5) 0.88813(5) 0.170385(15) 0.03718(14) Uani 1 1 d . . .
C31 C -0.2444(3) 0.9613(2) 0.30919(9) 0.0557(10) Uani 1 1 d G . .
H31 H -0.2179 1.0463 0.3293 0.067 Uiso 1 1 calc R . .
C32 C -0.3589(3) 0.9267(3) 0.26795(10) 0.0682(12) Uani 1 1 d G . .
H32 H -0.4207 0.9851 0.2563 0.082 Uiso 1 1 calc R . .
C33 C -0.3626(3) 0.7874(3) 0.24765(7) 0.0657(12) Uani 1 1 d G . .
H33 H -0.4272 0.7385 0.2204 0.079 Uiso 1 1 calc R . .
C34 C -0.2503(3) 0.7360(3) 0.27635(9) 0.0547(10) Uani 1 1 d G . .
H34 H -0.2284 0.6474 0.2711 0.066 Uiso 1 1 calc R . .
C35 C -0.1772(2) 0.8434(3) 0.31438(8) 0.0471(9) Uani 1 1 d G . .
C36 C -0.0588(4) 0.8325(4) 0.35373(13) 0.0504(9) Uani 1 1 d . . .
C37 C 0.0089(4) 0.7172(5) 0.35388(14) 0.0634(11) Uani 1 1 d . . .
H37 H -0.0204 0.6461 0.3284 0.076 Uiso 1 1 calc R . .
C38 C 0.1178(5) 0.7078(6) 0.39117(18) 0.0753(14) Uani 1 1 d . . .
H38 H 0.1605 0.6295 0.3907 0.090 Uiso 1 1 calc R . .
C39 C 0.1018(6) 0.9153(6) 0.42881(19) 0.0955(17) Uani 1 1 d . . .
H39 H 0.1332 0.9837 0.4551 0.115 Uiso 1 1 calc R . .
C40 C -0.0094(6) 0.9327(5) 0.39237(18) 0.0847(15) Uani 1 1 d . . .
H40 H -0.0500 1.0121 0.3943 0.102 Uiso 1 1 calc R . .
C41 C -0.4884(3) 0.7914(3) 0.37852(8) 0.0489(9) Uani 1 1 d G . .
H41 H -0.4500 0.8647 0.4032 0.059 Uiso 1 1 calc R . .
C42 C -0.6014(3) 0.7912(3) 0.33854(9) 0.0537(10) Uani 1 1 d G . .
H42 H -0.6499 0.8643 0.3324 0.064 Uiso 1 1 calc R . .
C43 C -0.6272(3) 0.6598(3) 0.30959(7) 0.0565(10) Uani 1 1 d G . .
H43 H -0.6956 0.6317 0.2812 0.068 Uiso 1 1 calc R . .
C44 C -0.5302(3) 0.5787(2) 0.33168(9) 0.0549(9) Uani 1 1 d G . .
H44 H -0.5240 0.4882 0.3203 0.066 Uiso 1 1 calc R . .
C45 C -0.4445(3) 0.6601(3) 0.37428(8) 0.0481(9) Uani 1 1 d G . .
C46 C -0.3278(4) 0.6173(5) 0.40729(14) 0.0556(10) Uani 1 1 d . . .
C47 C -0.2718(5) 0.5021(5) 0.39495(18) 0.0702(12) Uani 1 1 d . . .
H47 H -0.3079 0.4498 0.3653 0.084 Uiso 1 1 calc R . .
C48 C -0.1630(6) 0.4653(6) 0.4266(2) 0.0863(16) Uani 1 1 d . . .
H48 H -0.1260 0.3879 0.4178 0.104 Uiso 1 1 calc R . .
C49 C -0.1601(7) 0.6473(8) 0.48159(17) 0.124(3) Uani 1 1 d . . .
H49 H -0.1221 0.6977 0.5115 0.148 Uiso 1 1 calc R . .
C50 C -0.2683(6) 0.6907(7) 0.45132(15) 0.101(2) Uani 1 1 d . . .
H50 H -0.3013 0.7702 0.4608 0.121 Uiso 1 1 calc R . .
C51 C 0.8334(4) 0.7139(5) 0.63933(15) 0.0609(11) Uani 1 1 d . . .
C52 C 0.6945(4) 0.7598(4) 0.62365(13) 0.0518(9) Uani 1 1 d . . .
C53 C 0.6122(4) 0.8190(4) 0.65070(14) 0.0573(10) Uani 1 1 d . . .
H53 H 0.6353 0.8353 0.6839 0.069 Uiso 1 1 calc R . .
C54 C 0.4879(4) 0.8530(5) 0.62297(15) 0.0623(11) Uani 1 1 d . . .
H54 H 0.4199 0.8946 0.6359 0.075 Uiso 1 1 calc R . .
C55 C 0.4780(4) 0.8185(5) 0.57540(14) 0.0591(10) Uani 1 1 d . . .
C56 C 0.3620(5) 0.8398(5) 0.53609(18) 0.0709(12) Uani 1 1 d . . .
C61 C 0.1177(4) 0.6454(4) 0.76370(15) 0.0510(9) Uani 1 1 d . . .
C62 C 0.2646(3) 0.6274(4) 0.79010(12) 0.0398(8) Uani 1 1 d . . .
C63 C 0.2944(4) 0.5904(4) 0.83594(13) 0.0490(9) Uani 1 1 d . . .
H63 H 0.2229 0.5738 0.8564 0.059 Uiso 1 1 calc R . .
C64 C 0.4427(4) 0.5804(4) 0.84882(13) 0.0467(8) Uani 1 1 d . . .
H64 H 0.4810 0.5563 0.8787 0.056 Uiso 1 1 calc R . .
C65 C 0.5254(3) 0.6096(4) 0.81302(11) 0.0377(7) Uani 1 1 d . . .
C66 C 0.6878(3) 0.6100(4) 0.81538(12) 0.0393(8) Uani 1 1 d . . .
N3 N 0.1638(4) 0.8072(5) 0.42770(15) 0.0786(12) Uani 1 1 d . . .
N4 N -0.1082(4) 0.5361(5) 0.46959(16) 0.0870(14) Uani 1 1 d . . .
H401 H 0.0000 0.5000 0.5000 0.104 Uiso 1 2 d S . .
O1 O 0.8973(4) 0.6615(5) 0.61140(12) 0.1036(13) Uani 1 1 d . . .
O2 O 0.8800(3) 0.7402(4) 0.68478(10) 0.0810(10) Uani 1 1 d . . .
H200 H 0.980(6) 0.703(5) 0.6967(17) 0.097 Uiso 1 1 d . . .
O3 O 0.2650(4) 0.8964(4) 0.54394(13) 0.1005(12) Uani 1 1 d . . .
O4 O 0.3781(4) 0.7885(4) 0.49469(12) 0.0922(11) Uani 1 1 d . . .
H400 H 0.2798 0.7958 0.4655 0.090 Uiso 1 1 d . . .
O5 O 0.1136(3) 0.6612(4) 0.72027(11) 0.0890(11) Uani 1 1 d . . .
O6 O 0.0153(3) 0.6388(4) 0.78771(11) 0.0790(9) Uani 1 1 d . . .
O7 O 0.7383(3) 0.6414(3) 0.77540(9) 0.0555(7) Uani 1 1 d . . .
H700 H 0.824(5) 0.638(4) 0.7752(14) 0.067 Uiso 1 1 d . . .
O8 O 0.7610(3) 0.5850(3) 0.85156(9) 0.0550(7) Uani 1 1 d . . .
S1 S 0.61752(12) 0.73993(14) 0.56423(4) 0.0683(3) Uani 1 1 d . . .
S2 S 0.42143(9) 0.65138(10) 0.76280(3) 0.0418(2) Uani 1 1 d . . .
Fe2 Fe -0.40508(5) 0.77520(6) 0.316127(16) 0.04200(15) Uani 1 1 d . . .
C100 C -0.2848(4) 0.4526(4) 0.01899(14) 0.0504(9) Uani 1 1 d . . .
O9 O -0.3670(3) 0.5158(3) -0.00776(14) 0.0838(11) Uani 1 1 d . . .
H900 H -0.5000 0.5000 0.0000 0.101 Uiso 1 2 d S . .
O10 O -0.3241(5) 0.3697(4) 0.04860(14) 0.1178(14) Uani 1 1 d . . .
C101 C -0.1314(4) 0.4799(4) 0.00938(16) 0.0536(10) Uani 1 1 d . . .
C102 C -0.0295(9) 0.4405(9) 0.0523(3) 0.132(3) Uani 1 1 d . . .
C103 C 0.1229(10) 0.4654(10) 0.0410(4) 0.161(4) Uani 1 1 d . . .
S3 S 0.0409(3) 0.4691(2) 0.03120(7) 0.0416(4) Uani 0.50 1 d P . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.0 . . ?
C2 C1 Fe1 69.45(9) . . ?
C5 C1 Fe1 69.66(8) . . ?
C2 C1 H1 126.0 . . ?
C5 C1 H1 126.0 . . ?
Fe1 C1 H1 126.5 . . ?
C1 C2 C3 108.0 . . ?
C1 C2 Fe1 69.97(8) . . ?
C3 C2 Fe1 69.40(9) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Fe1 C2 H2 126.2 . . ?
C4 C3 C2 108.0 . . ?
C4 C3 Fe1 69.74(8) . . ?
C2 C3 Fe1 69.88(9) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C5 C4 C3 108.0 . . ?
C5 C4 Fe1 69.99(9) . . ?
C3 C4 Fe1 69.51(9) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 108.0 . . ?
C4 C5 C6 126.5(2) . . ?
C1 C5 C6 125.4(2) . . ?
C4 C5 Fe1 69.37(9) . . ?
C1 C5 Fe1 69.81(9) . . ?
C6 C5 Fe1 124.80(18) . . ?
C7 C6 C10 116.8(3) . . ?
C7 C6 C5 121.5(3) . . ?
C10 C6 C5 121.8(3) . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
N1 C8 C7 122.3(3) . . ?
N1 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
N1 C9 C10 122.2(4) . . ?
N1 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C6 C10 C9 120.2(3) . . ?
C6 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C15 108.0 . . ?
C12 C11 Fe1 69.44(8) . . ?
C15 C11 Fe1 69.54(8) . . ?
C12 C11 H11 126.0 . . ?
C15 C11 H11 126.0 . . ?
Fe1 C11 H11 126.6 . . ?
C13 C12 C11 108.0 . . ?
C13 C12 Fe1 69.24(9) . . ?
C11 C12 Fe1 70.06(8) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe1 C12 H12 126.3 . . ?
C12 C13 C14 108.0 . . ?
C12 C13 Fe1 70.06(9) . . ?
C14 C13 Fe1 69.65(8) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Fe1 C13 H13 125.9 . . ?
C15 C14 C13 108.0 . . ?
C15 C14 Fe1 70.12(8) . . ?
C13 C14 Fe1 69.55(8) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 H14 126.0 . . ?
Fe1 C14 H14 125.9 . . ?
C14 C15 C11 108.0 . . ?
C14 C15 C16 125.6(2) . . ?
C11 C15 C16 126.4(2) . . ?
C14 C15 Fe1 69.22(8) . . ?
C11 C15 Fe1 69.98(8) . . ?
C16 C15 Fe1 124.88(17) . . ?
C20 C16 C17 116.5(3) . . ?
C20 C16 C15 121.7(3) . . ?
C17 C16 C15 121.8(3) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N2 C18 C17 122.3(3) . . ?
N2 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
N2 C19 C20 122.0(4) . . ?
N2 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C16 C20 C19 120.2(3) . . ?
C16 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C8 N1 C9 118.9(3) . . ?
C18 N2 C19 118.7(3) . . ?
C18 N2 H201 113.5(14) . . ?
C19 N2 H201 127.6(14) . . ?
C13 Fe1 C14 40.8 . . ?
C13 Fe1 C4 158.82(10) . . ?
C14 Fe1 C4 159.52(9) . . ?
C13 Fe1 C3 120.83(9) . . ?
C14 Fe1 C3 158.94(10) . . ?
C4 Fe1 C3 40.8 . . ?
C13 Fe1 C5 156.76(10) . . ?
C14 Fe1 C5 124.16(9) . . ?
C4 Fe1 C5 40.6 . . ?
C3 Fe1 C5 68.42(5) . . ?
C13 Fe1 C2 103.96(8) . . ?
C14 Fe1 C2 123.69(10) . . ?
C4 Fe1 C2 68.46(5) . . ?
C3 Fe1 C2 40.7 . . ?
C5 Fe1 C2 68.30(5) . . ?
C13 Fe1 C12 40.7 . . ?
C14 Fe1 C12 68.46(5) . . ?
C4 Fe1 C12 123.52(9) . . ?
C3 Fe1 C12 103.88(8) . . ?
C5 Fe1 C12 162.50(10) . . ?
C2 Fe1 C12 116.80(9) . . ?
C13 Fe1 C15 68.44(5) . . ?
C14 Fe1 C15 40.7 . . ?
C4 Fe1 C15 124.04(9) . . ?
C3 Fe1 C15 156.51(10) . . ?
C5 Fe1 C15 112.26(8) . . ?
C2 Fe1 C15 162.73(10) . . ?
C12 Fe1 C15 68.23(5) . . ?
C13 Fe1 C1 119.55(9) . . ?
C14 Fe1 C1 109.06(9) . . ?
C4 Fe1 C1 68.3 . . ?
C3 Fe1 C1 68.38(5) . . ?
C5 Fe1 C1 40.5 . . ?
C2 Fe1 C1 40.6 . . ?
C12 Fe1 C1 152.99(10) . . ?
C15 Fe1 C1 128.49(9) . . ?
C13 Fe1 C11 68.33(5) . . ?
C14 Fe1 C11 68.30(5) . . ?
C4 Fe1 C11 108.91(9) . . ?
C3 Fe1 C11 119.37(9) . . ?
C5 Fe1 C11 128.37(9) . . ?
C2 Fe1 C11 152.86(10) . . ?
C12 Fe1 C11 40.5 . . ?
C15 Fe1 C11 40.5 . . ?
C1 Fe1 C11 165.70(9) . . ?
C32 C31 C35 108.0 . . ?
C32 C31 Fe2 69.49(9) . . ?
C35 C31 Fe2 69.52(9) . . ?
C32 C31 H31 126.0 . . ?
C35 C31 H31 126.0 . . ?
Fe2 C31 H31 126.6 . . ?
C31 C32 C33 108.0 . . ?
C31 C32 Fe2 70.03(9) . . ?
C33 C32 Fe2 69.25(10) . . ?
C31 C32 H32 126.0 . . ?
C33 C32 H32 126.0 . . ?
Fe2 C32 H32 126.3 . . ?
C34 C33 C32 108.0 . . ?
C34 C33 Fe2 69.62(9) . . ?
C32 C33 Fe2 70.09(10) . . ?
C34 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
Fe2 C33 H33 125.9 . . ?
C35 C34 C33 108.0 . . ?
C35 C34 Fe2 70.10(10) . . ?
C33 C34 Fe2 69.60(9) . . ?
C35 C34 H34 126.0 . . ?
C33 C34 H34 126.0 . . ?
Fe2 C34 H34 125.9 . . ?
C34 C35 C31 108.0 . . ?
C34 C35 C36 126.4(2) . . ?
C31 C35 C36 125.6(2) . . ?
C34 C35 Fe2 69.25(10) . . ?
C31 C35 Fe2 70.02(10) . . ?
C36 C35 Fe2 123.9(2) . . ?
C40 C36 C37 116.2(4) . . ?
C40 C36 C35 122.3(4) . . ?
C37 C36 C35 121.4(3) . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
N3 C38 C37 121.6(5) . . ?
N3 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
N3 C39 C40 122.7(5) . . ?
N3 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C36 C40 C39 119.6(5) . . ?
C36 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C45 108.0 . . ?
C42 C41 Fe2 69.65(9) . . ?
C45 C41 Fe2 69.99(9) . . ?
C42 C41 H41 126.0 . . ?
C45 C41 H41 126.0 . . ?
Fe2 C41 H41 125.9 . . ?
C43 C42 C41 108.0 . . ?
C43 C42 Fe2 69.97(10) . . ?
C41 C42 Fe2 69.68(9) . . ?
C43 C42 H42 126.0 . . ?
C41 C42 H42 126.0 . . ?
Fe2 C42 H42 125.9 . . ?
C42 C43 C44 108.0 . . ?
C42 C43 Fe2 69.43(9) . . ?
C44 C43 Fe2 69.94(9) . . ?
C42 C43 H43 126.0 . . ?
C44 C43 H43 126.0 . . ?
Fe2 C43 H43 126.2 . . ?
C45 C44 C43 108.0 . . ?
C45 C44 Fe2 69.61(9) . . ?
C43 C44 Fe2 69.58(9) . . ?
C45 C44 H44 126.0 . . ?
C43 C44 H44 126.0 . . ?
Fe2 C44 H44 126.4 . . ?
C44 C45 C41 108.0 . . ?
C44 C45 C46 125.8(2) . . ?
C41 C45 C46 126.2(2) . . ?
C44 C45 Fe2 69.92(9) . . ?
C41 C45 Fe2 69.43(9) . . ?
C46 C45 Fe2 124.9(2) . . ?
C50 C46 C47 117.1(4) . . ?
C50 C46 C45 121.6(4) . . ?
C47 C46 C45 121.3(4) . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
N4 C48 C47 122.6(5) . . ?
N4 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
N4 C49 C50 122.2(5) . . ?
N4 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C46 C50 C49 120.2(5) . . ?
C46 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
O1 C51 O2 125.1(4) . . ?
O1 C51 C52 122.3(4) . . ?
O2 C51 C52 112.5(4) . . ?
C53 C52 C51 128.4(4) . . ?
C53 C52 S1 111.7(3) . . ?
C51 C52 S1 119.9(3) . . ?
C52 C53 C54 112.4(3) . . ?
C52 C53 H53 123.8 . . ?
C54 C53 H53 123.8 . . ?
C55 C54 C53 112.8(4) . . ?
C55 C54 H54 123.6 . . ?
C53 C54 H54 123.6 . . ?
C54 C55 C56 127.1(4) . . ?
C54 C55 S1 111.5(3) . . ?
C56 C55 S1 121.3(3) . . ?
O3 C56 O4 126.2(4) . . ?
O3 C56 C55 121.3(5) . . ?
O4 C56 C55 112.5(4) . . ?
O6 C61 O5 128.4(3) . . ?
O6 C61 C62 115.7(3) . . ?
O5 C61 C62 115.9(3) . . ?
C63 C62 C61 128.1(3) . . ?
C63 C62 S2 111.3(2) . . ?
C61 C62 S2 120.6(3) . . ?
C62 C63 C64 113.0(3) . . ?
C62 C63 H63 123.5 . . ?
C64 C63 H63 123.5 . . ?
C65 C64 C63 112.6(3) . . ?
C65 C64 H64 123.7 . . ?
C63 C64 H64 123.7 . . ?
C64 C65 C66 126.1(3) . . ?
C64 C65 S2 111.9(2) . . ?
C66 C65 S2 122.0(2) . . ?
O8 C66 O7 125.8(3) . . ?
O8 C66 C65 121.3(3) . . ?
O7 C66 C65 112.9(3) . . ?
C39 N3 C38 119.2(4) . . ?
C39 N3 H400 120.6 . . ?
C38 N3 H400 120.2 . . ?
C49 N4 C48 118.2(4) . . ?
C49 N4 H401 119.8(5) . . ?
C48 N4 H401 121.9(4) . . ?
C51 O2 H200 113(2) . . ?
C56 O4 H400 111.0 . . ?
C66 O7 H700 115(3) . . ?
C52 S1 C55 91.60(19) . . ?
C62 S2 C65 91.16(16) . . ?
C33 Fe2 C34 40.8 . . ?
C33 Fe2 C42 125.76(10) . . ?
C34 Fe2 C42 163.82(11) . . ?
C33 Fe2 C41 165.05(11) . . ?
C34 Fe2 C41 153.85(10) . . ?
C42 Fe2 C41 40.7 . . ?
C33 Fe2 C32 40.7 . . ?
C34 Fe2 C32 68.40(6) . . ?
C42 Fe2 C32 106.92(9) . . ?
C41 Fe2 C32 128.86(11) . . ?
C33 Fe2 C43 105.01(9) . . ?
C34 Fe2 C43 126.12(10) . . ?
C42 Fe2 C43 40.6 . . ?
C41 Fe2 C43 68.29(5) . . ?
C32 Fe2 C43 115.87(10) . . ?
C33 Fe2 C35 68.40(5) . . ?
C34 Fe2 C35 40.7 . . ?
C42 Fe2 C35 153.66(11) . . ?
C41 Fe2 C35 121.15(9) . . ?
C32 Fe2 C35 68.19(6) . . ?
C43 Fe2 C35 165.48(11) . . ?
C33 Fe2 C45 151.00(12) . . ?
C34 Fe2 C45 119.24(10) . . ?
C42 Fe2 C45 68.28(5) . . ?
C41 Fe2 C45 40.6 . . ?
C32 Fe2 C45 168.10(12) . . ?
C43 Fe2 C45 68.15(6) . . ?
C35 Fe2 C45 110.93(9) . . ?
C33 Fe2 C44 116.02(11) . . ?
C34 Fe2 C44 107.41(9) . . ?
C42 Fe2 C44 68.21(6) . . ?
C41 Fe2 C44 68.20(5) . . ?
C32 Fe2 C44 149.31(11) . . ?
C43 Fe2 C44 40.5 . . ?
C35 Fe2 C44 129.45(10) . . ?
C45 Fe2 C44 40.5 . . ?
C33 Fe2 C31 68.27(6) . . ?
C34 Fe2 C31 68.27(5) . . ?
C42 Fe2 C31 118.96(10) . . ?
C41 Fe2 C31 110.61(10) . . ?
C32 Fe2 C31 40.5 . . ?
C43 Fe2 C31 150.75(11) . . ?
C35 Fe2 C31 40.5 . . ?
C45 Fe2 C31 131.25(10) . . ?
C44 Fe2 C31 168.44(11) . . ?
O10 C100 O9 127.3(4) . . ?
O10 C100 C101 119.3(4) . . ?
O9 C100 C101 113.3(4) . . ?
C100 O9 H900 116.2(3) . . ?
C100 C101 S3 139.3(4) . 2_565 ?
C100 C101 C102 109.3(5) . . ?
S3 C101 C102 111.4(4) 2_565 . ?
C100 C101 C103 110.3(5) . 2_565 ?
S3 C101 C103 29.0(3) 2_565 2_565 ?
C102 C101 C103 140.4(5) . 2_565 ?
C100 C101 S3 143.6(4) . . ?
S3 C101 S3 77.06(19) 2_565 . ?
C102 C101 S3 34.3(3) . . ?
C103 C101 S3 106.1(4) 2_565 . ?
S3 C102 C103 29.1(5) . . ?
S3 C102 C101 78.9(7) . . ?
C103 C102 C101 108.0(8) . . ?
S3 C103 C102 36.3(6) . . ?
S3 C103 C101 75.3(9) . 2_565 ?
C102 C103 C101 111.6(8) . 2_565 ?
C103 S3 C102 114.7(10) . . ?
C103 S3 C101 75.6(8) . 2_565 ?
C102 S3 C101 169.7(5) . 2_565 ?
C103 S3 C101 178.5(9) . . ?
C102 S3 C101 66.8(5) . . ?
C101 S3 C101 102.94(19) 2_565 . ?
C103 S3 S3 129.3(9) . 2_565 ?
C102 S3 S3 116.0(5) . 2_565 ?
C101 S3 S3 53.74(16) 2_565 2_565 ?
C101 S3 S3 49.20(18) . 2_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 Fe1 2.051(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.4200 . ?
C2 Fe1 2.044(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.4200 . ?
C3 Fe1 2.038(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.4200 . ?
C4 Fe1 2.041(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.474(3) . ?
C5 Fe1 2.049(2) . ?
C6 C7 1.387(4) . ?
C6 C10 1.383(5) . ?
C7 C8 1.389(5) . ?
C7 H7 0.9300 . ?
C8 N1 1.321(5) . ?
C8 H8 0.9300 . ?
C9 N1 1.321(4) . ?
C9 C10 1.380(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.4200 . ?
C11 C15 1.4200 . ?
C11 Fe1 2.055(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.4200 . ?
C12 Fe1 2.047(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.4200 . ?
C13 Fe1 2.036(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.4200 . ?
C14 Fe1 2.038(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.468(3) . ?
C15 Fe1 2.049(2) . ?
C16 C20 1.386(5) . ?
C16 C17 1.385(4) . ?
C17 C18 1.376(5) . ?
C17 H17 0.9300 . ?
C18 N2 1.325(4) . ?
C18 H18 0.9300 . ?
C19 N2 1.333(5) . ?
C19 C20 1.380(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
N2 H201 1.33(3) . ?
C31 C32 1.4200 . ?
C31 C35 1.4200 . ?
C31 Fe2 2.056(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.4200 . ?
C32 Fe2 2.049(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.4200 . ?
C33 Fe2 2.038(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.4200 . ?
C34 Fe2 2.038(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.467(4) . ?
C35 Fe2 2.050(2) . ?
C36 C40 1.367(6) . ?
C36 C37 1.397(5) . ?
C37 C38 1.368(6) . ?
C37 H37 0.9300 . ?
C38 N3 1.319(6) . ?
C38 H38 0.9300 . ?
C39 N3 1.303(6) . ?
C39 C40 1.390(6) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.4200 . ?
C41 C45 1.4200 . ?
C41 Fe2 2.043(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.4200 . ?
C42 Fe2 2.043(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.4200 . ?
C43 Fe2 2.050(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.4200 . ?
C44 Fe2 2.055(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.468(4) . ?
C45 Fe2 2.051(2) . ?
C46 C50 1.370(6) . ?
C46 C47 1.382(5) . ?
C47 C48 1.368(6) . ?
C47 H47 0.9300 . ?
C48 N4 1.330(7) . ?
C48 H48 0.9300 . ?
C49 N4 1.322(7) . ?
C49 C50 1.375(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 O1 1.214(5) . ?
C51 O2 1.288(5) . ?
C51 C52 1.470(5) . ?
C52 C53 1.353(5) . ?
C52 S1 1.710(4) . ?
C53 C54 1.406(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.357(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.483(6) . ?
C55 S1 1.704(4) . ?
C56 O3 1.197(5) . ?
C56 O4 1.294(5) . ?
C61 O6 1.234(4) . ?
C61 O5 1.243(5) . ?
C61 C62 1.500(4) . ?
C62 C63 1.368(5) . ?
C62 S2 1.711(3) . ?
C63 C64 1.391(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.356(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.488(4) . ?
C65 S2 1.715(3) . ?
C66 O8 1.209(4) . ?
C66 O7 1.307(4) . ?
N3 H400 1.4254 . ?
N4 H401 1.342(4) . ?
O2 H200 1.09(5) . ?
O4 H400 1.1508 . ?
O7 H700 0.80(4) . ?
C100 O10 1.214(5) . ?
C100 O9 1.270(5) . ?
C100 C101 1.443(5) . ?
O9 H900 1.252(3) . ?
C101 S3 1.546(5) 2_565 ?
C101 C102 1.543(9) . ?
C101 C103 1.548(11) 2_565 ?
C101 S3 1.647(4) . ?
C102 S3 0.946(9) . ?
C102 C103 1.452(9) . ?
C103 S3 0.776(9) . ?
C103 C101 1.548(11) 2_565 ?
S3 C101 1.546(5) 2_565 ?
S3 S3 1.991(4) 2_565 ?
