#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001332.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_7001332
loop_
_publ_author_name
'Wang, Xu-Chun'
'Tian, Yu-Peng'
'Kan, Yu-He'
'Zuo, Cong-Yu'
'Wu, Jie-Ying'
'Jin, Bao-Kang'
'Zhou, Hong-Ping'
'Yang, Jia-Xiang'
'Zhang, Sheng-Yi'
'Tao, Xu-Tang'
'Jiang, Min-Hua'
_publ_section_title
;
 Functionalized ferrocenes and ferroceniums: synthesis, crystal
 structures and electrochemical properties based on
 carbazole/phenothiazine-ferrocene conjugated molecules
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4096
_journal_page_last               4103
_journal_paper_doi               10.1039/b900705a
_journal_year                    2009
_chemical_formula_sum            'C26 H23 Fe N S'
_chemical_formula_weight         437.36
_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                90.710(3)
_cell_angle_beta                 95.229(2)
_cell_angle_gamma                96.165(3)
_cell_formula_units_Z            4
_cell_length_a                   8.4558(18)
_cell_length_b                   8.5905(19)
_cell_length_c                   29.350(3)
_cell_measurement_reflns_used    2277
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.128
_cell_measurement_theta_min      2.385
_cell_volume                     2110.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11195
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.9147
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7366
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0545
_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)+(0.0456P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                4087
_reflns_number_total             7366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900705a.txt
_cod_data_source_block           ccdc270824
_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               7001332
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 1.17859(7) 0.42832(8) 0.35270(2) 0.0495(2) Uani 1 1 d . . .
Fe2 Fe 0.72270(8) 0.85913(9) 0.44400(2) 0.0589(2) Uani 1 1 d . . .
N1 N 0.4156(4) 0.1386(4) 0.11043(12) 0.0461(9) Uani 1 1 d . . .
N2 N 0.0908(4) 0.6561(4) 0.16736(11) 0.0410(9) Uani 1 1 d . . .
S1 S 0.61692(13) 0.42372(15) 0.08864(4) 0.0527(3) Uani 1 1 d . . .
S2 S -0.00012(13) 0.88492(14) 0.23461(4) 0.0474(3) Uani 1 1 d . . .
C1 C 0.5034(5) 0.2132(5) 0.14959(15) 0.0383(10) Uani 1 1 d . . .
C2 C 0.4976(5) 0.1550(5) 0.19347(16) 0.0498(12) Uani 1 1 d . . .
H2 H 0.4286 0.0660 0.1981 0.060 Uiso 1 1 calc R . .
C3 C 0.5919(5) 0.2265(5) 0.23022(15) 0.0476(12) Uani 1 1 d . . .
H3 H 0.5868 0.1839 0.2591 0.057 Uiso 1 1 calc R . .
C4 C 0.6942(5) 0.3611(5) 0.22477(15) 0.0404(11) Uani 1 1 d . . .
C5 C 0.6937(4) 0.4241(5) 0.18135(15) 0.0415(11) Uani 1 1 d . . .
H5 H 0.7563 0.5178 0.1773 0.050 Uiso 1 1 calc R . .
C6 C 0.6026(5) 0.3511(5) 0.14410(14) 0.0380(10) Uani 1 1 d . . .
C7 C 0.3361(5) 0.2340(5) 0.07947(14) 0.0420(11) Uani 1 1 d . . .
C8 C 0.1787(5) 0.1961(5) 0.06155(15) 0.0500(12) Uani 1 1 d . . .
H8 H 0.1204 0.1062 0.0710 0.060 Uiso 1 1 calc R . .
C9 C 0.1084(6) 0.2906(7) 0.02985(17) 0.0643(15) Uani 1 1 d . . .
H9 H 0.0043 0.2616 0.0173 0.077 Uiso 1 1 calc R . .
C10 C 0.1894(6) 0.4262(6) 0.01659(16) 0.0609(14) Uani 1 1 d . . .
H10 H 0.1407 0.4887 -0.0049 0.073 Uiso 1 1 calc R . .
C11 C 0.3437(6) 0.4702(5) 0.03525(15) 0.0504(12) Uani 1 1 d . . .
H11 H 0.3987 0.5637 0.0270 0.061 Uiso 1 1 calc R . .
C12 C 0.4161(5) 0.3739(5) 0.06634(14) 0.0418(11) Uani 1 1 d . . .
C13 C 0.3520(6) -0.0260(5) 0.11353(17) 0.0655(15) Uani 1 1 d . . .
H13A H 0.2431 -0.0317 0.1218 0.079 Uiso 1 1 calc R . .
H13B H 0.4151 -0.0746 0.1375 0.079 Uiso 1 1 calc R . .
C14 C 0.3545(6) -0.1159(6) 0.0687(2) 0.0893(19) Uani 1 1 d . . .
H14A H 0.3121 -0.2229 0.0721 0.134 Uiso 1 1 calc R . .
H14B H 0.4624 -0.1121 0.0607 0.134 Uiso 1 1 calc R . .
H14C H 0.2904 -0.0694 0.0450 0.134 Uiso 1 1 calc R . .
C15 C 0.8017(5) 0.4397(5) 0.26193(15) 0.0441(11) Uani 1 1 d . . .
H15 H 0.8562 0.5347 0.2547 0.053 Uiso 1 1 calc R . .
C16 C 0.8320(5) 0.3936(5) 0.30461(16) 0.0515(12) Uani 1 1 d . . .
H16 H 0.7759 0.3013 0.3133 0.062 Uiso 1 1 calc R . .
C17 C 0.9470(5) 0.4774(5) 0.33876(15) 0.0465(12) Uani 1 1 d . . .
C18 C 1.0572(5) 0.6084(5) 0.33122(16) 0.0539(13) Uani 1 1 d . . .
H18 H 1.0661 0.6615 0.3021 0.065 Uiso 1 1 calc R . .
C19 C 1.1520(6) 0.6504(6) 0.37257(17) 0.0597(14) Uani 1 1 d . . .
H19 H 1.2371 0.7376 0.3771 0.072 Uiso 1 1 calc R . .
C20 C 1.1031(6) 0.5448(6) 0.40584(16) 0.0604(14) Uani 1 1 d . . .
H20 H 1.1481 0.5449 0.4378 0.072 Uiso 1 1 calc R . .
C21 C 0.9786(5) 0.4364(6) 0.38496(16) 0.0541(13) Uani 1 1 d . . .
H21 H 0.9226 0.3486 0.4001 0.065 Uiso 1 1 calc R . .
C22 C 1.2074(7) 0.2457(8) 0.3109(2) 0.0832(19) Uani 1 1 d . . .
H22 H 1.1257 0.1893 0.2891 0.100 Uiso 1 1 calc R . .
C23 C 1.3140(7) 0.3750(8) 0.3019(2) 0.0790(17) Uani 1 1 d . . .
H23 H 1.3179 0.4275 0.2725 0.095 Uiso 1 1 calc R . .
C24 C 1.4114(7) 0.4176(7) 0.3411(2) 0.0804(17) Uani 1 1 d . . .
H24 H 1.4957 0.5058 0.3441 0.097 Uiso 1 1 calc R . .
C25 C 1.3690(7) 0.3194(7) 0.37564(19) 0.0707(16) Uani 1 1 d . . .
H25 H 1.4195 0.3245 0.4071 0.085 Uiso 1 1 calc R . .
C26 C 1.2426(7) 0.2102(7) 0.3583(2) 0.0813(18) Uani 1 1 d . . .
H26 H 1.1902 0.1242 0.3749 0.098 Uiso 1 1 calc R . .
C27 C 0.2174(5) 0.7140(5) 0.20006(13) 0.0378(10) Uani 1 1 d . . .
C28 C 0.3692(5) 0.6669(5) 0.20026(14) 0.0443(11) Uani 1 1 d . . .
H28 H 0.3919 0.6004 0.1771 0.053 Uiso 1 1 calc R . .
C29 C 0.4866(5) 0.7175(5) 0.23440(14) 0.0449(11) Uani 1 1 d . . .
H29 H 0.5872 0.6837 0.2336 0.054 Uiso 1 1 calc R . .
C30 C 0.4609(5) 0.8169(5) 0.26989(14) 0.0404(11) Uani 1 1 d . . .
C31 C 0.3105(5) 0.8729(5) 0.26800(13) 0.0391(10) Uani 1 1 d . . .
H31 H 0.2906 0.9453 0.2900 0.047 Uiso 1 1 calc R . .
C32 C 0.1919(5) 0.8222(5) 0.23410(14) 0.0384(10) Uani 1 1 d . . .
C33 C -0.0071(4) 0.7656(5) 0.14731(15) 0.0393(11) Uani 1 1 d . . .
C34 C -0.0589(5) 0.7606(5) 0.10106(14) 0.0453(12) Uani 1 1 d . . .
H34 H -0.0285 0.6842 0.0819 0.054 Uiso 1 1 calc R . .
C35 C -0.1562(5) 0.8698(6) 0.08336(16) 0.0550(13) Uani 1 1 d . . .
H35 H -0.1921 0.8643 0.0524 0.066 Uiso 1 1 calc R . .
C36 C -0.2005(5) 0.9850(6) 0.11040(17) 0.0588(14) Uani 1 1 d . . .
H36 H -0.2653 1.0576 0.0980 0.071 Uiso 1 1 calc R . .
C37 C -0.1477(5) 0.9925(5) 0.15647(16) 0.0519(12) Uani 1 1 d . . .
H37 H -0.1752 1.0720 0.1750 0.062 Uiso 1 1 calc R . .
C38 C -0.0552(4) 0.8833(5) 0.17495(14) 0.0370(10) Uani 1 1 d . . .
C39 C 0.1008(5) 0.5080(5) 0.14302(15) 0.0482(12) Uani 1 1 d . . .
H39A H 0.1916 0.5201 0.1249 0.058 Uiso 1 1 calc R . .
H39B H 0.0052 0.4842 0.1221 0.058 Uiso 1 1 calc R . .
C40 C 0.1180(5) 0.3716(5) 0.17479(15) 0.0571(13) Uani 1 1 d . . .
H40A H 0.1232 0.2780 0.1570 0.086 Uiso 1 1 calc R . .
H40B H 0.0277 0.3577 0.1925 0.086 Uiso 1 1 calc R . .
H40C H 0.2141 0.3929 0.1950 0.086 Uiso 1 1 calc R . .
C41 C 0.5866(5) 0.8580(5) 0.30732(14) 0.0448(11) Uani 1 1 d . . .
H41 H 0.6852 0.8229 0.3038 0.054 Uiso 1 1 calc R . .
C42 C 0.5763(5) 0.9382(5) 0.34508(15) 0.0474(12) Uani 1 1 d . . .
H42 H 0.4799 0.9779 0.3485 0.057 Uiso 1 1 calc R . .
C43 C 0.7036(5) 0.9707(5) 0.38239(14) 0.0471(12) Uani 1 1 d . . .
C44 C 0.6995(6) 1.0768(6) 0.41998(16) 0.0625(14) Uani 1 1 d . . .
H44 H 0.6127 1.1402 0.4250 0.075 Uiso 1 1 calc R . .
C45 C 0.8427(7) 1.0756(7) 0.44807(17) 0.0732(17) Uani 1 1 d . . .
H45 H 0.8729 1.1383 0.4763 0.088 Uiso 1 1 calc R . .
C46 C 0.9345(6) 0.9704(7) 0.42943(18) 0.0740(17) Uani 1 1 d . . .
H46 H 1.0401 0.9466 0.4422 0.089 Uiso 1 1 calc R . .
C47 C 0.8491(5) 0.9030(6) 0.38879(16) 0.0605(14) Uani 1 1 d . . .
H47 H 0.8848 0.8245 0.3687 0.073 Uiso 1 1 calc R . .
C48 C 0.5348(8) 0.7865(8) 0.4795(3) 0.107(2) Uani 1 1 d . . .
H48 H 0.4436 0.8446 0.4839 0.129 Uiso 1 1 calc R . .
C49 C 0.6748(14) 0.7955(11) 0.5071(3) 0.146(4) Uani 1 1 d U . .
H49 H 0.7002 0.8617 0.5348 0.175 Uiso 1 1 calc R . .
C50 C 0.7684(9) 0.6993(11) 0.4914(3) 0.138(3) Uani 1 1 d U . .
H50 H 0.8747 0.6826 0.5054 0.165 Uiso 1 1 calc R . .
C51 C 0.6911(8) 0.6229(7) 0.4502(3) 0.099(2) Uani 1 1 d . . .
H51 H 0.7309 0.5433 0.4314 0.118 Uiso 1 1 calc R . .
C52 C 0.5443(6) 0.6808(7) 0.44456(18) 0.0669(15) Uani 1 1 d . . .
H52 H 0.4610 0.6521 0.4195 0.080 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
C26 Fe1 C25 40.6(2) . . ?
C26 Fe1 C21 107.7(2) . . ?
C25 Fe1 C21 125.4(2) . . ?
C26 Fe1 C18 160.2(3) . . ?
C25 Fe1 C18 157.3(2) . . ?
C21 Fe1 C18 68.33(19) . . ?
C26 Fe1 C22 41.7(2) . . ?
C25 Fe1 C22 68.5(2) . . ?
C21 Fe1 C22 121.8(3) . . ?
C18 Fe1 C22 122.5(2) . . ?
C26 Fe1 C19 157.6(3) . . ?
C25 Fe1 C19 122.3(2) . . ?
C21 Fe1 C19 68.6(2) . . ?
C18 Fe1 C19 40.81(17) . . ?
C22 Fe1 C19 159.2(3) . . ?
C26 Fe1 C20 122.4(2) . . ?
C25 Fe1 C20 109.0(2) . . ?
C21 Fe1 C20 40.98(17) . . ?
C18 Fe1 C20 68.23(19) . . ?
C22 Fe1 C20 158.6(3) . . ?
C19 Fe1 C20 40.37(18) . . ?
C26 Fe1 C23 68.3(2) . . ?
C25 Fe1 C23 67.1(2) . . ?
C21 Fe1 C23 157.3(2) . . ?
C18 Fe1 C23 107.4(2) . . ?
C22 Fe1 C23 40.2(2) . . ?
C19 Fe1 C23 123.8(3) . . ?
C20 Fe1 C23 160.2(3) . . ?
C26 Fe1 C24 67.6(2) . . ?
C25 Fe1 C24 39.7(2) . . ?
C21 Fe1 C24 161.7(2) . . ?
C18 Fe1 C24 122.2(2) . . ?
C22 Fe1 C24 67.3(2) . . ?
C19 Fe1 C24 108.7(2) . . ?
C20 Fe1 C24 125.3(2) . . ?
C23 Fe1 C24 39.36(19) . . ?
C26 Fe1 C17 123.8(2) . . ?
C25 Fe1 C17 161.3(2) . . ?
C21 Fe1 C17 40.64(16) . . ?
C18 Fe1 C17 40.63(16) . . ?
C22 Fe1 C17 106.6(2) . . ?
C19 Fe1 C17 68.63(18) . . ?
C20 Fe1 C17 68.55(18) . . ?
C23 Fe1 C17 121.6(2) . . ?
C24 Fe1 C17 156.8(2) . . ?
C49 Fe2 C50 38.2(3) . . ?
C49 Fe2 C45 108.4(3) . . ?
C50 Fe2 C45 121.0(3) . . ?
C49 Fe2 C46 123.5(3) . . ?
C50 Fe2 C46 107.6(3) . . ?
C45 Fe2 C46 40.3(2) . . ?
C49 Fe2 C48 39.6(3) . . ?
C50 Fe2 C48 65.6(3) . . ?
C45 Fe2 C48 125.4(3) . . ?
C46 Fe2 C48 160.1(3) . . ?
C49 Fe2 C44 123.1(4) . . ?
C50 Fe2 C44 156.1(4) . . ?
C45 Fe2 C44 40.56(18) . . ?
C46 Fe2 C44 68.2(2) . . ?
C48 Fe2 C44 109.9(3) . . ?
C49 Fe2 C51 67.6(3) . . ?
C50 Fe2 C51 41.6(3) . . ?
C45 Fe2 C51 156.7(3) . . ?
C46 Fe2 C51 121.3(3) . . ?
C48 Fe2 C51 67.2(3) . . ?
C44 Fe2 C51 161.0(3) . . ?
C49 Fe2 C52 66.6(3) . . ?
C50 Fe2 C52 66.9(3) . . ?
C45 Fe2 C52 161.7(3) . . ?
C46 Fe2 C52 157.4(3) . . ?
C48 Fe2 C52 39.6(2) . . ?
C44 Fe2 C52 125.9(2) . . ?
C51 Fe2 C52 39.8(2) . . ?
C49 Fe2 C47 159.5(4) . . ?
C50 Fe2 C47 124.7(3) . . ?
C45 Fe2 C47 68.4(2) . . ?
C46 Fe2 C47 40.93(18) . . ?
C48 Fe2 C47 158.4(3) . . ?
C44 Fe2 C47 68.6(2) . . ?
C51 Fe2 C47 106.9(2) . . ?
C52 Fe2 C47 122.7(2) . . ?
C49 Fe2 C43 159.1(4) . . ?
C50 Fe2 C43 161.5(4) . . ?
C45 Fe2 C43 68.24(19) . . ?
C46 Fe2 C43 68.17(19) . . ?
C48 Fe2 C43 124.2(3) . . ?
C44 Fe2 C43 40.87(16) . . ?
C51 Fe2 C43 123.9(2) . . ?
C52 Fe2 C43 109.66(19) . . ?
C47 Fe2 C43 40.40(16) . . ?
C7 N1 C1 117.2(3) . . ?
C7 N1 C13 118.8(4) . . ?
C1 N1 C13 118.2(4) . . ?
C27 N2 C33 117.4(3) . . ?
C27 N2 C39 119.0(3) . . ?
C33 N2 C39 119.3(3) . . ?
C6 S1 C12 98.6(2) . . ?
C32 S2 C38 99.22(19) . . ?
C2 C1 C6 117.9(4) . . ?
C2 C1 N1 123.3(4) . . ?
C6 C1 N1 118.8(4) . . ?
C3 C2 C1 121.4(4) . . ?
C2 C3 C4 121.0(4) . . ?
C3 C4 C5 117.6(4) . . ?
C3 C4 C15 123.8(4) . . ?
C5 C4 C15 118.5(4) . . ?
C6 C5 C4 121.7(4) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 S1 120.9(3) . . ?
C1 C6 S1 118.8(3) . . ?
C8 C7 C12 117.8(4) . . ?
C8 C7 N1 122.8(4) . . ?
C12 C7 N1 119.3(4) . . ?
C9 C8 C7 120.5(5) . . ?
C10 C9 C8 121.0(5) . . ?
C9 C10 C11 119.7(5) . . ?
C10 C11 C12 119.4(5) . . ?
C11 C12 C7 121.4(4) . . ?
C11 C12 S1 120.1(4) . . ?
C7 C12 S1 118.5(3) . . ?
N1 C13 C14 112.0(4) . . ?
C16 C15 C4 128.8(4) . . ?
C15 C16 C17 124.6(4) . . ?
C21 C17 C18 106.7(4) . . ?
C21 C17 C16 126.6(4) . . ?
C18 C17 C16 126.5(4) . . ?
C21 C17 Fe1 68.4(2) . . ?
C18 C17 Fe1 68.5(2) . . ?
C16 C17 Fe1 124.4(3) . . ?
C19 C18 C17 108.9(4) . . ?
C19 C18 Fe1 69.9(3) . . ?
C17 C18 Fe1 70.9(3) . . ?
C20 C19 C18 107.8(4) . . ?
C20 C19 Fe1 69.8(3) . . ?
C18 C19 Fe1 69.3(3) . . ?
C19 C20 C21 108.0(4) . . ?
C19 C20 Fe1 69.8(3) . . ?
C21 C20 Fe1 69.1(3) . . ?
C17 C21 C20 108.6(4) . . ?
C17 C21 Fe1 71.0(3) . . ?
C20 C21 Fe1 69.9(3) . . ?
C23 C22 C26 106.5(5) . . ?
C23 C22 Fe1 70.3(3) . . ?
C26 C22 Fe1 68.5(3) . . ?
C24 C23 C22 108.9(6) . . ?
C24 C23 Fe1 70.4(3) . . ?
C22 C23 Fe1 69.5(3) . . ?
C23 C24 C25 109.1(6) . . ?
C23 C24 Fe1 70.2(3) . . ?
C25 C24 Fe1 69.2(3) . . ?
C24 C25 C26 108.6(5) . . ?
C24 C25 Fe1 71.1(3) . . ?
C26 C25 Fe1 69.5(3) . . ?
C25 C26 C22 106.8(5) . . ?
C25 C26 Fe1 69.9(3) . . ?
C22 C26 Fe1 69.8(3) . . ?
C28 C27 C32 117.4(4) . . ?
C28 C27 N2 122.3(4) . . ?
C32 C27 N2 120.3(4) . . ?
C29 C28 C27 120.7(4) . . ?
C28 C29 C30 122.6(4) . . ?
C29 C30 C31 116.6(4) . . ?
C29 C30 C41 120.4(4) . . ?
C31 C30 C41 123.0(4) . . ?
C32 C31 C30 121.1(4) . . ?
C31 C32 C27 121.3(4) . . ?
C31 C32 S2 120.2(3) . . ?
C27 C32 S2 118.5(3) . . ?
C34 C33 C38 118.2(4) . . ?
C34 C33 N2 122.4(4) . . ?
C38 C33 N2 119.4(4) . . ?
C33 C34 C35 119.9(4) . . ?
C36 C35 C34 121.4(4) . . ?
C35 C36 C37 119.2(4) . . ?
C38 C37 C36 120.4(4) . . ?
C37 C38 C33 120.9(4) . . ?
C37 C38 S2 120.2(3) . . ?
C33 C38 S2 118.9(3) . . ?
N2 C39 C40 113.1(4) . . ?
C42 C41 C30 127.7(4) . . ?
C41 C42 C43 125.7(4) . . ?
C47 C43 C44 107.4(4) . . ?
C47 C43 C42 127.6(4) . . ?
C44 C43 C42 125.0(4) . . ?
C47 C43 Fe2 69.0(3) . . ?
C44 C43 Fe2 68.5(3) . . ?
C42 C43 Fe2 126.8(3) . . ?
C45 C44 C43 107.8(5) . . ?
C45 C44 Fe2 69.2(3) . . ?
C43 C44 Fe2 70.7(3) . . ?
C46 C45 C44 108.8(5) . . ?
C46 C45 Fe2 70.0(3) . . ?
C44 C45 Fe2 70.2(3) . . ?
C45 C46 C47 108.4(5) . . ?
C45 C46 Fe2 69.7(3) . . ?
C47 C46 Fe2 70.2(3) . . ?
C43 C47 C46 107.6(5) . . ?
C43 C47 Fe2 70.6(3) . . ?
C46 C47 Fe2 68.9(3) . . ?
C49 C48 C52 107.9(7) . . ?
C49 C48 Fe2 69.2(4) . . ?
C52 C48 Fe2 70.5(3) . . ?
C50 C49 C48 109.5(8) . . ?
C50 C49 Fe2 71.2(5) . . ?
C48 C49 Fe2 71.1(4) . . ?
C49 C50 C51 109.3(8) . . ?
C49 C50 Fe2 70.6(5) . . ?
C51 C50 Fe2 70.0(4) . . ?
C52 C51 C50 104.4(6) . . ?
C52 C51 Fe2 70.2(3) . . ?
C50 C51 Fe2 68.3(4) . . ?
C48 C52 C51 108.9(6) . . ?
C48 C52 Fe2 69.9(3) . . ?
C51 C52 Fe2 70.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C26 2.010(5) . ?
Fe1 C25 2.016(5) . ?
Fe1 C21 2.019(4) . ?
Fe1 C18 2.022(4) . ?
Fe1 C22 2.028(5) . ?
Fe1 C19 2.029(5) . ?
Fe1 C20 2.030(4) . ?
Fe1 C23 2.037(5) . ?
Fe1 C24 2.040(5) . ?
Fe1 C17 2.053(4) . ?
Fe2 C49 2.001(8) . ?
Fe2 C50 2.008(7) . ?
Fe2 C45 2.017(5) . ?
Fe2 C46 2.022(5) . ?
Fe2 C48 2.026(6) . ?
Fe2 C44 2.030(5) . ?
Fe2 C51 2.031(6) . ?
Fe2 C52 2.033(5) . ?
Fe2 C47 2.038(5) . ?
Fe2 C43 2.059(4) . ?
N1 C7 1.406(5) . ?
N1 C1 1.417(5) . ?
N1 C13 1.464(5) . ?
N2 C27 1.415(5) . ?
N2 C33 1.417(5) . ?
N2 C39 1.466(5) . ?
S1 C6 1.760(4) . ?
S1 C12 1.769(4) . ?
S2 C32 1.766(4) . ?
S2 C38 1.770(4) . ?
C1 C2 1.390(5) . ?
C1 C6 1.396(5) . ?
C2 C3 1.377(5) . ?
C3 C4 1.388(5) . ?
C4 C5 1.390(5) . ?
C4 C15 1.463(5) . ?
C5 C6 1.381(5) . ?
C7 C8 1.388(5) . ?
C7 C12 1.391(6) . ?
C8 C9 1.378(6) . ?
C9 C10 1.366(6) . ?
C10 C11 1.380(6) . ?
C11 C12 1.385(6) . ?
C13 C14 1.520(6) . ?
C15 C16 1.329(5) . ?
C16 C17 1.457(6) . ?
C17 C21 1.414(6) . ?
C17 C18 1.415(6) . ?
C18 C19 1.413(6) . ?
C19 C20 1.401(6) . ?
C20 C21 1.417(6) . ?
C22 C23 1.397(8) . ?
C22 C26 1.438(7) . ?
C23 C24 1.373(7) . ?
C24 C25 1.376(7) . ?
C25 C26 1.398(7) . ?
C27 C28 1.386(5) . ?
C27 C32 1.403(5) . ?
C28 C29 1.377(5) . ?
C29 C30 1.386(5) . ?
C30 C31 1.404(5) . ?
C30 C41 1.469(5) . ?
C31 C32 1.378(5) . ?
C33 C34 1.387(5) . ?
C33 C38 1.405(5) . ?
C34 C35 1.388(5) . ?
C35 C36 1.365(6) . ?
C36 C37 1.383(6) . ?
C37 C38 1.371(5) . ?
C39 C40 1.517(5) . ?
C41 C42 1.312(5) . ?
C42 C43 1.466(5) . ?
C43 C47 1.415(6) . ?
C43 C44 1.428(6) . ?
C44 C45 1.403(6) . ?
C45 C46 1.391(7) . ?
C46 C47 1.420(6) . ?
C48 C49 1.366(10) . ?
C48 C52 1.375(7) . ?
C49 C50 1.312(11) . ?
C50 C51 1.436(10) . ?
C51 C52 1.383(7) . ?
