#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:06:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179231 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/51/4315181.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_4315181
loop_
_publ_author_name
'Daisuke Maeda'
'Hisashi Shimakoshi'
'Masaaki Abe'
'Mamoru Fujitsuka'
'Testuro Majima'
'Yoshio Hisaeda'
_publ_section_title
;
 Synthesis of a Novel Sn(IV) Porphycene-Ferrocene Triad Linked by Axial
 Coordination and Solvent Polarity Effect in Photoinduced Charge
 Separation Process
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2872
_journal_page_last               2880
_journal_paper_doi               10.1021/ic902444x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C58 H62 Fe2 N4 O4 Sn'
_chemical_formula_weight         1109.51
_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                107.782(2)
_cell_angle_beta                 101.137(2)
_cell_angle_gamma                92.321(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2134(10)
_cell_length_b                   12.2298(13)
_cell_length_c                   13.5794(15)
_cell_measurement_reflns_used    5181
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1421.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      100
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9752
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6445
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+1.2871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                5836
_reflns_number_total             6445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902444x_si_003_4.cif
_cod_data_source_block           red1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315181
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 0.2151(2) 0.8833(2) 0.53054(18) 0.0186(4) Uani 1 1 d . . .
C2 C 0.1376(3) 0.7713(2) 0.50973(18) 0.0204(5) Uani 1 1 d . . .
C3 C 0.2160(3) 0.6911(2) 0.45418(18) 0.0206(5) Uani 1 1 d . . .
C4 C 0.3440(3) 0.7528(2) 0.44099(18) 0.0190(4) Uani 1 1 d . . .
C5 C 0.4548(3) 0.7044(2) 0.38996(18) 0.0196(4) Uani 1 1 d . . .
H5A H 0.4419 0.6244 0.3597 0.023 Uiso 1 1 calc R . .
C6 C 0.5830(3) 0.7603(2) 0.37831(18) 0.0188(4) Uani 1 1 d . . .
C7 C 0.6889(3) 0.7080(2) 0.31747(18) 0.0202(5) Uani 1 1 d . . .
C8 C 0.7930(3) 0.7949(2) 0.32494(18) 0.0196(4) Uani 1 1 d . . .
C9 C 0.7526(2) 0.9008(2) 0.39048(17) 0.0180(4) Uani 1 1 d . . .
C10 C 0.8265(2) 1.0107(2) 0.41465(18) 0.0192(4) Uani 1 1 d . . .
H10A H 0.9146 1.0136 0.3912 0.023 Uiso 1 1 calc R . .
C11 C -0.0001(3) 0.7503(2) 0.5472(2) 0.0240(5) Uani 1 1 d . . .
H11A H -0.0556 0.6784 0.4996 0.029 Uiso 1 1 calc R . .
H11B H -0.0621 0.8120 0.5446 0.029 Uiso 1 1 calc R . .
C12 C 0.0337(3) 0.7440(3) 0.6596(2) 0.0308(6) Uani 1 1 d . . .
H12A H -0.0579 0.7306 0.6800 0.046 Uiso 1 1 calc R . .
H12B H 0.0869 0.8155 0.7073 0.046 Uiso 1 1 calc R . .
H12C H 0.0932 0.6819 0.6623 0.046 Uiso 1 1 calc R . .
C13 C 0.1842(3) 0.5621(2) 0.4178(2) 0.0251(5) Uani 1 1 d . . .
H13A H 0.2077 0.5304 0.3487 0.030 Uiso 1 1 calc R . .
H13B H 0.0789 0.5418 0.4105 0.030 Uiso 1 1 calc R . .
C14 C 0.2729(3) 0.5084(2) 0.4940(2) 0.0314(6) Uani 1 1 d . . .
H14A H 0.2493 0.4261 0.4675 0.047 Uiso 1 1 calc R . .
H14B H 0.2483 0.5381 0.5621 0.047 Uiso 1 1 calc R . .
H14C H 0.3773 0.5271 0.5006 0.047 Uiso 1 1 calc R . .
C15 C 0.6778(3) 0.5831(2) 0.2531(2) 0.0255(5) Uani 1 1 d . . .
H15A H 0.6239 0.5373 0.2841 0.031 Uiso 1 1 calc R . .
H15B H 0.7771 0.5589 0.2555 0.031 Uiso 1 1 calc R . .
C16 C 0.5995(5) 0.5599(3) 0.1383(2) 0.0493(9) Uani 1 1 d . . .
H16A H 0.5950 0.4791 0.1003 0.074 Uiso 1 1 calc R . .
H16B H 0.6536 0.6039 0.1068 0.074 Uiso 1 1 calc R . .
H16C H 0.5004 0.5822 0.1354 0.074 Uiso 1 1 calc R . .
C17 C 0.9222(3) 0.7872(2) 0.2718(2) 0.0233(5) Uani 1 1 d . . .
H17A H 0.9446 0.7077 0.2495 0.028 Uiso 1 1 calc R . .
H17B H 1.0089 0.8333 0.3222 0.028 Uiso 1 1 calc R . .
C18 C 0.8909(3) 0.8295(3) 0.1755(2) 0.0298(6) Uani 1 1 d . . .
H18A H 0.9761 0.8231 0.1438 0.045 Uiso 1 1 calc R . .
H18B H 0.8708 0.9088 0.1975 0.045 Uiso 1 1 calc R . .
H18C H 0.8063 0.7833 0.1248 0.045 Uiso 1 1 calc R . .
C19 C 0.2824(3) 1.0151(2) 0.30508(19) 0.0193(4) Uani 1 1 d . . .
C20 C 0.2683(3) 1.0143(2) 0.19301(19) 0.0200(5) Uani 1 1 d . . .
C21 C 0.3732(3) 0.9782(2) 0.1278(2) 0.0240(5) Uani 1 1 d . . .
H21A H 0.4651 0.9444 0.1465 0.029 Uiso 1 1 calc R . .
C22 C 0.3197(3) 0.9991(2) 0.0306(2) 0.0287(5) Uani 1 1 d . . .
H22A H 0.3695 0.9836 -0.0291 0.034 Uiso 1 1 calc R . .
C23 C 0.1843(3) 1.0488(2) 0.0356(2) 0.0280(5) Uani 1 1 d . . .
H23A H 0.1241 1.0735 -0.0200 0.034 Uiso 1 1 calc R . .
C24 C 0.1512(3) 1.0579(2) 0.1353(2) 0.0243(5) Uani 1 1 d . . .
H24A H 0.0641 1.0894 0.1605 0.029 Uiso 1 1 calc R . .
C25 C 0.4301(5) 1.2759(3) 0.2953(3) 0.0532(10) Uani 1 1 d . . .
H25A H 0.4170 1.2737 0.3646 0.064 Uiso 1 1 calc R . .
C26 C 0.5465(4) 1.2363(3) 0.2496(4) 0.0616(12) Uani 1 1 d . . .
H26A H 0.6305 1.2022 0.2808 0.074 Uiso 1 1 calc R . .
C27 C 0.5242(4) 1.2534(3) 0.1500(4) 0.0611(12) Uani 1 1 d . . .
H27A H 0.5900 1.2340 0.0998 0.073 Uiso 1 1 calc R . .
C28 C 0.3882(4) 1.3051(3) 0.1357(3) 0.0405(7) Uani 1 1 d . . .
H28A H 0.3436 1.3279 0.0744 0.049 Uiso 1 1 calc R . .
C29 C 0.3331(4) 1.3188(2) 0.2274(3) 0.0399(7) Uani 1 1 d . . .
H29A H 0.2410 1.3518 0.2410 0.048 Uiso 1 1 calc R . .
C1S C 0.2456(11) 0.6913(8) 0.1048(10) 0.079(4) Uani 0.362(5) 1 d PDU A 1
H1SA H 0.3181 0.7248 0.1698 0.118 Uiso 0.362(5) 1 calc PR A 1
H1SB H 0.1741 0.7448 0.0973 0.118 Uiso 0.362(5) 1 calc PR A 1
H1SC H 0.2943 0.6745 0.0462 0.118 Uiso 0.362(5) 1 calc PR A 1
C2S C 0.1754(8) 0.5925(7) 0.1063(6) 0.0351(18) Uani 0.362(5) 1 d PDU A 1
H2SA H 0.1237 0.6078 0.1641 0.042 Uiso 0.362(5) 1 calc PR A 1
H2SB H 0.2457 0.5371 0.1139 0.042 Uiso 0.362(5) 1 calc PR A 1
C3S C 0.0605(13) 0.5456(11) -0.0056(10) 0.064(3) Uani 0.362(5) 1 d PDU . 1
H3SA H 0.1115 0.5084 -0.0612 0.077 Uiso 0.362(5) 1 calc PR A 1
H3SB H 0.0128 0.6086 -0.0228 0.077 Uiso 0.362(5) 1 calc PR A 1
C1T C 0.0900(12) 0.6955(10) -0.0744(9) 0.034(3) Uani 0.393(7) 1 d PDU B 2
H1TA H 0.1668 0.7575 -0.0590 0.052 Uiso 0.393(7) 1 calc PR B 2
H1TB H -0.0036 0.7263 -0.0702 0.052 Uiso 0.393(7) 1 calc PR B 2
H1TC H 0.0842 0.6433 -0.1444 0.052 Uiso 0.393(7) 1 calc PR B 2
C2T C 0.1217(10) 0.6387(9) -0.0037(8) 0.062(2) Uani 0.393(7) 1 d PDU B 2
H2TA H 0.1276 0.6898 0.0677 0.075 Uiso 0.393(7) 1 calc PR B 2
H2TB H 0.2153 0.6058 -0.0073 0.075 Uiso 0.393(7) 1 calc PR B 2
C3T C -0.0144(13) 0.5390(8) -0.0380(9) 0.063(2) Uani 0.393(7) 1 d PDU . 2
H3TA H -0.1068 0.5732 -0.0322 0.076 Uiso 0.393(7) 1 calc PR B 2
H3TB H -0.0226 0.4916 -0.1110 0.076 Uiso 0.393(7) 1 calc PR B 2
C1U C 0.121(2) 0.7067(14) -0.0493(15) 0.036(4) Uani 0.247(7) 1 d PDU C 3
H1UA H 0.1131 0.7414 -0.1044 0.054 Uiso 0.247(7) 1 calc PR C 3
H1UB H 0.2200 0.6845 -0.0344 0.054 Uiso 0.247(7) 1 calc PR C 3
H1UC H 0.1025 0.7612 0.0135 0.054 Uiso 0.247(7) 1 calc PR C 3
C2U C 0.0231(17) 0.6140(13) -0.0804(11) 0.061(3) Uani 0.247(7) 1 d PDU C 3
H2UA H 0.0419 0.5573 -0.1430 0.073 Uiso 0.247(7) 1 calc PR C 3
H2UB H -0.0772 0.6347 -0.0965 0.073 Uiso 0.247(7) 1 calc PR C 3
C3U C 0.044(2) 0.5635(9) 0.0173(13) 0.059(3) Uani 0.247(7) 1 d PDU . 3
H3UA H 0.0073 0.6150 0.0749 0.071 Uiso 0.247(7) 1 calc PR C 3
H3UB H 0.1491 0.5598 0.0427 0.071 Uiso 0.247(7) 1 calc PR C 3
Fe2 Fe 0.35170(4) 1.14893(3) 0.15559(3) 0.02126(10) Uani 1 1 d . . .
N1 N 0.3393(2) 0.86869(17) 0.48788(15) 0.0184(4) Uani 1 1 d . . .
N2 N 0.6255(2) 0.87656(17) 0.42229(15) 0.0178(4) Uani 1 1 d . . .
O1 O 0.41591(18) 1.00296(15) 0.34789(13) 0.0223(3) Uani 1 1 d . . .
O2 O 0.17496(19) 1.02618(17) 0.34641(14) 0.0265(4) Uani 1 1 d . . .
Sn1 Sn 0.5000 1.0000 0.5000 0.01547(8) Uani 1 2 d S . .
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'
Sn Sn -0.6537 1.4246 '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
N1 C1 C10 125.1(2) . 2_676 ?
N1 C1 C2 108.4(2) . . ?
C10 C1 C2 126.4(2) 2_676 . ?
C3 C2 C1 107.4(2) . . ?
C3 C2 C11 127.8(2) . . ?
C1 C2 C11 124.7(2) . . ?
C2 C3 C4 107.4(2) . . ?
C2 C3 C13 127.8(2) . . ?
C4 C3 C13 124.7(2) . . ?
N1 C4 C5 125.1(2) . . ?
N1 C4 C3 108.3(2) . . ?
C5 C4 C3 126.5(2) . . ?
C4 C5 C6 128.5(2) . . ?
N2 C6 C5 124.3(2) . . ?
N2 C6 C7 109.0(2) . . ?
C5 C6 C7 126.7(2) . . ?
C8 C7 C6 107.0(2) . . ?
C8 C7 C15 127.6(2) . . ?
C6 C7 C15 125.3(2) . . ?
C7 C8 C9 107.4(2) . . ?
C7 C8 C17 128.2(2) . . ?
C9 C8 C17 124.3(2) . . ?
N2 C9 C10 125.4(2) . . ?
N2 C9 C8 108.7(2) . . ?
C10 C9 C8 125.8(2) . . ?
C1 C10 C9 128.2(2) 2_676 . ?
C2 C11 C12 112.6(2) . . ?
C3 C13 C14 112.4(2) . . ?
C7 C15 C16 112.4(2) . . ?
C8 C17 C18 112.1(2) . . ?
O2 C19 O1 126.8(2) . . ?
O2 C19 C20 120.8(2) . . ?
O1 C19 C20 112.3(2) . . ?
C24 C20 C21 107.8(2) . . ?
C24 C20 C19 125.4(2) . . ?
C21 C20 C19 126.7(2) . . ?
C24 C20 Fe2 70.04(14) . . ?
C21 C20 Fe2 69.44(14) . . ?
C19 C20 Fe2 122.68(16) . . ?
C22 C21 C20 107.6(2) . . ?
C22 C21 Fe2 70.23(15) . . ?
C20 C21 Fe2 69.36(14) . . ?
C23 C22 C21 108.4(2) . . ?
C23 C22 Fe2 69.82(15) . . ?
C21 C22 Fe2 69.02(14) . . ?
C22 C23 C24 108.3(2) . . ?
C22 C23 Fe2 69.76(15) . . ?
C24 C23 Fe2 69.60(14) . . ?
C23 C24 C20 107.8(2) . . ?
C23 C24 Fe2 69.86(14) . . ?
C20 C24 Fe2 68.96(13) . . ?
C26 C25 C29 109.4(3) . . ?
C26 C25 Fe2 70.3(2) . . ?
C29 C25 Fe2 70.37(18) . . ?
C25 C26 C27 108.1(3) . . ?
C25 C26 Fe2 70.13(19) . . ?
C27 C26 Fe2 69.6(2) . . ?
C26 C27 C28 107.5(3) . . ?
C26 C27 Fe2 69.82(19) . . ?
C28 C27 Fe2 69.56(17) . . ?
C29 C28 C27 106.6(3) . . ?
C29 C28 Fe2 70.09(17) . . ?
C27 C28 Fe2 69.10(18) . . ?
C25 C29 C28 108.4(3) . . ?
C25 C29 Fe2 69.57(19) . . ?
C28 C29 Fe2 69.66(17) . . ?
C1S C2S C3S 104.4(7) . . ?
C2S C3S C3S 106.5(12) . 2_565 ?
C1T C2T C3T 104.3(7) . . ?
C3T C3T C2T 109.0(11) 2_565 . ?
C1U C2U C3U 105.7(9) . . ?
C2U C3U C3U 111.2(16) . 2_565 ?
C27 Fe2 C25 67.47(18) . . ?
C27 Fe2 C20 151.72(16) . . ?
C25 Fe2 C20 105.90(12) . . ?
C27 Fe2 C26 40.63(19) . . ?
C25 Fe2 C26 39.56(18) . . ?
C20 Fe2 C26 116.66(14) . . ?
C27 Fe2 C21 118.79(13) . . ?
C25 Fe2 C21 125.62(13) . . ?
C20 Fe2 C21 41.20(10) . . ?
C26 Fe2 C21 106.86(13) . . ?
C27 Fe2 C28 41.34(15) . . ?
C25 Fe2 C28 67.83(14) . . ?
C20 Fe2 C28 163.90(12) . . ?
C26 Fe2 C28 68.66(15) . . ?
C21 Fe2 C28 154.43(12) . . ?
C27 Fe2 C29 67.99(14) . . ?
C25 Fe2 C29 40.06(15) . . ?
C20 Fe2 C29 125.64(12) . . ?
C26 Fe2 C29 67.40(15) . . ?
C21 Fe2 C29 163.13(12) . . ?
C28 Fe2 C29 40.25(13) . . ?
C27 Fe2 C24 166.78(17) . . ?
C25 Fe2 C24 118.00(15) . . ?
C20 Fe2 C24 41.00(10) . . ?
C26 Fe2 C24 150.80(16) . . ?
C21 Fe2 C24 68.99(10) . . ?
C28 Fe2 C24 127.45(13) . . ?
C29 Fe2 C24 107.79(12) . . ?
C27 Fe2 C22 109.88(14) . . ?
C25 Fe2 C22 164.25(15) . . ?
C20 Fe2 C22 68.65(10) . . ?
C26 Fe2 C22 128.36(16) . . ?
C21 Fe2 C22 40.74(10) . . ?
C28 Fe2 C22 121.27(12) . . ?
C29 Fe2 C22 154.94(13) . . ?
C24 Fe2 C22 68.26(11) . . ?
C27 Fe2 C23 129.69(17) . . ?
C25 Fe2 C23 153.01(16) . . ?
C20 Fe2 C23 68.64(10) . . ?
C26 Fe2 C23 166.89(18) . . ?
C21 Fe2 C23 68.62(11) . . ?
C28 Fe2 C23 109.76(12) . . ?
C29 Fe2 C23 120.42(13) . . ?
C24 Fe2 C23 40.54(10) . . ?
C22 Fe2 C23 40.42(11) . . ?
C4 N1 C1 108.53(19) . . ?
C4 N1 Sn1 125.72(16) . . ?
C1 N1 Sn1 125.67(16) . . ?
C6 N2 C9 107.97(19) . . ?
C6 N2 Sn1 126.08(15) . . ?
C9 N2 Sn1 125.05(16) . . ?
C19 O1 Sn1 129.14(15) . . ?
O1 Sn1 O1 180.000(1) . 2_676 ?
O1 Sn1 N1 93.26(7) . . ?
O1 Sn1 N1 86.74(7) 2_676 . ?
O1 Sn1 N1 86.74(7) . 2_676 ?
O1 Sn1 N1 93.26(7) 2_676 2_676 ?
N1 Sn1 N1 180.000(1) . 2_676 ?
O1 Sn1 N2 97.20(7) . 2_676 ?
O1 Sn1 N2 82.80(7) 2_676 2_676 ?
N1 Sn1 N2 90.16(8) . 2_676 ?
N1 Sn1 N2 89.84(8) 2_676 2_676 ?
O1 Sn1 N2 82.80(7) . . ?
O1 Sn1 N2 97.20(7) 2_676 . ?
N1 Sn1 N2 89.84(8) . . ?
N1 Sn1 N2 90.16(8) 2_676 . ?
N2 Sn1 N2 180.000(1) 2_676 . ?
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 N1 1.374(3) . ?
C1 C10 1.393(3) 2_676 ?
C1 C2 1.440(3) . ?
C2 C3 1.367(3) . ?
C2 C11 1.495(3) . ?
C3 C4 1.444(3) . ?
C3 C13 1.500(3) . ?
C4 N1 1.372(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.400(3) . ?
C6 N2 1.370(3) . ?
C6 C7 1.443(3) . ?
C7 C8 1.369(3) . ?
C7 C15 1.498(3) . ?
C8 C9 1.440(3) . ?
C8 C17 1.499(3) . ?
C9 N2 1.376(3) . ?
C9 C10 1.395(3) . ?
C10 C1 1.393(3) 2_676 ?
C11 C12 1.525(4) . ?
C13 C14 1.517(4) . ?
C15 C16 1.520(4) . ?
C17 C18 1.529(4) . ?
C19 O2 1.222(3) . ?
C19 O1 1.290(3) . ?
C19 C20 1.499(3) . ?
C20 C24 1.427(3) . ?
C20 C21 1.429(3) . ?
C20 Fe2 2.030(2) . ?
C21 C22 1.419(4) . ?
C21 Fe2 2.031(3) . ?
C22 C23 1.414(4) . ?
C22 Fe2 2.047(3) . ?
C23 C24 1.417(4) . ?
C23 Fe2 2.047(3) . ?
C24 Fe2 2.044(2) . ?
C25 C26 1.373(6) . ?
C25 C29 1.392(5) . ?
C25 Fe2 2.027(3) . ?
C26 C27 1.408(7) . ?
C26 Fe2 2.030(3) . ?
C27 C28 1.433(5) . ?
C27 Fe2 2.026(3) . ?
C28 C29 1.400(5) . ?
C28 Fe2 2.032(3) . ?
C29 Fe2 2.038(3) . ?
C1S C2S 1.355(11) . ?
C2S C3S 1.599(10) . ?
C3S C3S 1.605(11) 2_565 ?
C1T C2T 1.343(11) . ?
C2T C3T 1.607(10) . ?
C3T C3T 1.599(10) 2_565 ?
C1U C2U 1.327(12) . ?
C2U C3U 1.610(11) . ?
C3U C3U 1.611(11) 2_565 ?
N1 Sn1 2.0858(19) . ?
N2 Sn1 2.0902(19) . ?
O1 Sn1 2.0731(16) . ?
Sn1 O1 2.0731(16) 2_676 ?
Sn1 N1 2.086(2) 2_676 ?
Sn1 N2 2.0902(19) 2_676 ?
