#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/28/7112809.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_7112809
loop_
_publ_author_name
'Solntsev, Pavlo V.'
'Sabin, Jared R.'
'Dammer, Samantha J.'
'Gerasimchuk, Nikolay N.'
'Nemykin, Victor N.'
_publ_section_title
;
 Unexpected fluorescence properties in an axially sigma-bonded
 ferrocenyl-containing porphyrin.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6581
_journal_page_last               6583
_journal_paper_doi               10.1039/c0cc02171g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C64 H46 Fe2 N4 Sn1'
_chemical_formula_sum            'C64 H46 Fe2 N4 Sn'
_chemical_formula_weight         1101.48
_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
_audit_creation_date             10-05-28
_audit_creation_method           CRYSTALS_ver_14.05
_cell_angle_alpha                101.6570(10)
_cell_angle_beta                 108.0820(10)
_cell_angle_gamma                115.0580(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7368(10)
_cell_length_b                   11.2881(10)
_cell_length_c                   12.1733(11)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    173
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1171.36(19)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16707
_diffrn_reflns_theta_full        28.255
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_min         1.909
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9889
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.0001913
_refine_ls_shift/su_mean         0.7304212
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
2.14 2.62 0.644
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1059
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1059
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4811
_reflns_number_total             6273
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0485
_oxford_refine_ls_scale          0.11943(4)
_oxford_reflns_number_all        6252
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c0cc02171g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C64 H46 Fe2 N4 Sn1'
_cod_database_code               7112809
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
C6 C 0.3175(3) 0.1829(3) 0.7358(2) 0.0135 1.0000 Uani .
C5 C 0.3550(3) 0.3031(3) 0.7035(3) 0.0149 1.0000 Uani .
C4 C 0.2624(3) 0.3163(3) 0.6008(3) 0.0138 1.0000 Uani .
C1 C 0.0640(3) 0.2633(3) 0.4273(2) 0.0135 1.0000 Uani .
C2 C 0.1849(3) 0.4089(3) 0.4644(3) 0.0163 1.0000 Uani .
H1 H 0.1802 0.4705 0.4226 0.0500 1.0000 Uiso R
C3 C 0.3065(3) 0.4407(3) 0.5704(3) 0.0174 1.0000 Uani .
H2 H 0.4021 0.5281 0.6154 0.0500 1.0000 Uiso R
C10 C 0.0803(3) -0.1848(3) 0.6802(2) 0.0123 1.0000 Uani .
C9 C 0.1934(3) -0.0386(3) 0.7252(2) 0.0132 1.0000 Uani .
C17 C 0.1192(3) -0.2658(3) 0.7541(3) 0.0134 1.0000 Uani .
C18 C 0.1546(3) -0.2235(3) 0.8813(3) 0.0155 1.0000 Uani .
H10 H 0.1554 -0.1419 0.9220 0.0500 1.0000 Uiso R
C19 C 0.1884(3) -0.3012(3) 0.9482(3) 0.0198 1.0000 Uani .
H11 H 0.2148 -0.2707 1.0351 0.0500 1.0000 Uiso R
C20 C 0.1845(3) -0.4224(3) 0.8890(3) 0.0215 1.0000 Uani .
H12 H 0.2052 -0.4762 0.9347 0.0500 1.0000 Uiso R
C21 C 0.1500(4) -0.4647(3) 0.7633(3) 0.0218 1.0000 Uani .
H13 H 0.1471 -0.5477 0.7225 0.0500 1.0000 Uiso R
C22 C 0.1198(4) -0.3859(3) 0.6965(3) 0.0191 1.0000 Uani .
H14 H 0.0990 -0.4142 0.6107 0.0500 1.0000 Uiso R
C8 C 0.3460(3) 0.0346(3) 0.8278(3) 0.0163 1.0000 Uani .
H4 H 0.3866 -0.0046 0.8805 0.0500 1.0000 Uiso R
C7 C 0.4211(3) 0.1702(3) 0.8352(3) 0.0155 1.0000 Uani .
H3 H 0.5230 0.2430 0.8946 0.0500 1.0000 Uiso R
C11 C 0.5153(3) 0.4284(3) 0.7841(2) 0.0133 1.0000 Uani .
C12 C 0.5453(3) 0.5477(3) 0.8743(3) 0.0190 1.0000 Uani .
H5 H 0.4633 0.5511 0.8859 0.0500 1.0000 Uiso R
C13 C 0.6960(3) 0.6625(3) 0.9473(3) 0.0210 1.0000 Uani .
H6 H 0.7162 0.7437 1.0088 0.0500 1.0000 Uiso R
C14 C 0.8157(3) 0.6582(3) 0.9304(3) 0.0197 1.0000 Uani .
H7 H 0.9180 0.7362 0.9807 0.0500 1.0000 Uiso R
C15 C 0.7870(3) 0.5406(3) 0.8406(3) 0.0208 1.0000 Uani .
H8 H 0.8693 0.5382 0.8285 0.0500 1.0000 Uiso R
C16 C 0.6368(3) 0.4253(3) 0.7674(3) 0.0197 1.0000 Uani .
H9 H 0.6173 0.3443 0.7061 0.0500 1.0000 Uiso R
C23 C 0.1179(3) -0.0673(3) 0.4083(3) 0.0152 1.0000 Uani .
C24 C 0.2653(3) -0.0516(3) 0.4704(3) 0.0209 1.0000 Uani .
H15 H 0.3378 0.0086 0.5552 0.0500 1.0000 Uiso R
C28 C 0.3958(6) 0.2157(4) 0.3771(4) 0.0433 1.0000 Uani .
H20 H 0.4413 0.2821 0.4603 0.0500 1.0000 Uiso R
C32 C 0.2500(6) 0.1677(4) 0.2788(4) 0.0405 1.0000 Uani .
H19 H 0.1826 0.1996 0.2852 0.0500 1.0000 Uiso R
C31 C 0.2218(5) 0.0659(4) 0.1705(4) 0.0308 1.0000 Uani .
H23 H 0.1322 0.0158 0.0925 0.0500 1.0000 Uiso R
C30 C 0.3530(4) 0.0524(4) 0.2011(3) 0.0273 1.0000 Uani .
H22 H 0.3672 -0.0082 0.1464 0.0500 1.0000 Uiso R
C29 C 0.4594(5) 0.1450(4) 0.3271(4) 0.0353 1.0000 Uani .
H21 H 0.5574 0.1577 0.3708 0.0500 1.0000 Uiso R
C25 C 0.2857(4) -0.1400(4) 0.3853(3) 0.0249 1.0000 Uani .
H16 H 0.3732 -0.1488 0.4031 0.0500 1.0000 Uiso R
C26 C 0.1516(4) -0.2128(3) 0.2694(3) 0.0247 1.0000 Uani .
H17 H 0.1333 -0.2789 0.1953 0.0500 1.0000 Uiso R
C27 C 0.0497(4) -0.1685(3) 0.2839(3) 0.0214 1.0000 Uani .
H18 H -0.0492 -0.2015 0.2203 0.0500 1.0000 Uiso R
Fe1 Fe 0.25362(5) 0.00117(4) 0.31718(4) 0.0194 1.0000 Uani .
N2 N 0.1805(3) 0.0563(2) 0.6749(2) 0.0127 1.0000 Uani .
N1 N 0.1170(3) 0.2125(2) 0.5119(2) 0.0128 1.0000 Uani .
Sn1 Sn 0.0000 0.0000 0.5000 0.0108 1.0000 Uani S
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sn -0.6537 1.4246 19.1889 5.8303 19.1005 0.5031 4.4585 26.8909 2.4663 83.9572
4.7821 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 . C6 C7 . 125.7(2) yes
C5 . C6 N2 . 126.3(2) yes
C7 . C6 N2 . 107.9(2) yes
C6 . C5 C4 . 127.8(2) yes
C6 . C5 C11 . 115.9(2) yes
C4 . C5 C11 . 116.3(2) yes
C5 . C4 C3 . 125.9(2) yes
C5 . C4 N1 . 125.8(2) yes
C3 . C4 N1 . 108.3(2) yes
C10 2_556 C1 C2 . 126.7(2) yes
C10 2_556 C1 N1 . 125.6(2) yes
C2 . C1 N1 . 107.7(2) yes
C1 . C2 H1 . 126.3 no
C1 . C2 C3 . 107.5(2) yes
H1 . C2 C3 . 126.3 no
C4 . C3 C2 . 107.2(2) yes
C4 . C3 H2 . 126.5 no
C2 . C3 H2 . 126.4 no
C1 2_556 C10 C9 . 127.6(2) yes
C1 2_556 C10 C17 . 116.2(2) yes
C9 . C10 C17 . 116.2(2) yes
C10 . C9 C8 . 126.0(2) yes
C10 . C9 N2 . 126.2(2) yes
C8 . C9 N2 . 107.8(2) yes
C10 . C17 C18 . 120.8(2) yes
C10 . C17 C22 . 120.4(2) yes
C18 . C17 C22 . 118.8(2) yes
C17 . C18 H10 . 119.9 no
C17 . C18 C19 . 120.1(3) yes
H10 . C18 C19 . 120.0 no
C18 . C19 H11 . 119.7 no
C18 . C19 C20 . 120.5(3) yes
H11 . C19 C20 . 119.8 no
C19 . C20 H12 . 120.1 no
C19 . C20 C21 . 119.8(3) yes
H12 . C20 C21 . 120.1 no
C20 . C21 H13 . 120.0 no
C20 . C21 C22 . 120.1(3) yes
H13 . C21 C22 . 120.0 no
C17 . C22 C21 . 120.7(3) yes
C17 . C22 H14 . 119.7 no
C21 . C22 H14 . 119.6 no
C9 . C8 H4 . 126.3 no
C9 . C8 C7 . 107.5(2) yes
H4 . C8 C7 . 126.1 no
C6 . C7 C8 . 107.5(2) yes
C6 . C7 H3 . 126.2 no
C8 . C7 H3 . 126.3 no
C5 . C11 C12 . 121.7(2) yes
C5 . C11 C16 . 119.0(2) yes
C12 . C11 C16 . 119.3(2) yes
C11 . C12 H5 . 119.9 no
C11 . C12 C13 . 120.0(3) yes
H5 . C12 C13 . 120.1 no
C12 . C13 H6 . 119.8 no
C12 . C13 C14 . 120.2(3) yes
H6 . C13 C14 . 119.9 no
C13 . C14 H7 . 119.9 no
C13 . C14 C15 . 120.2(3) yes
H7 . C14 C15 . 119.9 no
C14 . C15 H8 . 120.1 no
C14 . C15 C16 . 119.9(3) yes
H8 . C15 C16 . 120.0 no
C15 . C16 C11 . 120.3(3) yes
C15 . C16 H9 . 119.8 no
C11 . C16 H9 . 119.9 no
C24 . C23 C27 . 105.3(3) yes
C24 . C23 Fe1 . 68.51(16) yes
C27 . C23 Fe1 . 68.59(16) yes
C24 . C23 Sn1 . 125.9(2) yes
C27 . C23 Sn1 . 126.6(2) yes
Fe1 . C23 Sn1 . 140.10(14) yes
C23 . C24 H15 . 125.2 no
C23 . C24 C25 . 109.5(3) yes
H15 . C24 C25 . 125.2 no
C23 . C24 Fe1 . 70.79(17) yes
H15 . C24 Fe1 . 126.3 no
C25 . C24 Fe1 . 69.17(19) yes
H20 . C28 C32 . 126.6 no
H20 . C28 C29 . 126.5 no
C32 . C28 C29 . 106.8(4) yes
H20 . C28 Fe1 . 125.1 no
C32 . C28 Fe1 . 69.3(2) yes
C29 . C28 Fe1 . 70.4(2) yes
C28 . C32 H19 . 125.2 no
C28 . C32 C31 . 109.3(4) yes
H19 . C32 C31 . 125.5 no
C28 . C32 Fe1 . 69.8(2) yes
H19 . C32 Fe1 . 126.4 no
C31 . C32 Fe1 . 70.1(2) yes
C32 . C31 H23 . 126.5 no
C32 . C31 C30 . 106.8(4) yes
H23 . C31 C30 . 126.7 no
C32 . C31 Fe1 . 69.4(2) yes
H23 . C31 Fe1 . 125.5 no
C30 . C31 Fe1 . 69.8(2) yes
C31 . C30 H22 . 125.9 no
C31 . C30 C29 . 108.5(3) yes
H22 . C30 C29 . 125.6 no
C31 . C30 Fe1 . 69.56(19) yes
H22 . C30 Fe1 . 126.2 no
C29 . C30 Fe1 . 70.23(19) yes
C30 . C29 C28 . 108.5(4) yes
C30 . C29 H21 . 125.8 no
C28 . C29 H21 . 125.6 no
C30 . C29 Fe1 . 69.5(2) yes
C28 . C29 Fe1 . 69.3(2) yes
H21 . C29 Fe1 . 127.1 no
C24 . C25 H16 . 126.1 no
C24 . C25 C26 . 107.7(3) yes
H16 . C25 C26 . 126.2 no
C24 . C25 Fe1 . 70.14(18) yes
H16 . C25 Fe1 . 125.7 no
C26 . C25 Fe1 . 69.73(19) yes
C25 . C26 H17 . 126.2 no
C25 . C26 C27 . 107.6(3) yes
H17 . C26 C27 . 126.2 no
C25 . C26 Fe1 . 69.67(18) yes
H17 . C26 Fe1 . 125.5 no
C27 . C26 Fe1 . 70.01(18) yes
C23 . C27 C26 . 109.9(3) yes
C23 . C27 H18 . 125.0 no
C26 . C27 H18 . 125.1 no
C23 . C27 Fe1 . 71.04(16) yes
C26 . C27 Fe1 . 69.26(18) yes
H18 . C27 Fe1 . 126.4 no
C23 . Fe1 C29 . 148.57(14) yes
C23 . Fe1 C24 . 40.70(11) yes
C29 . Fe1 C24 . 116.30(15) yes
C23 . Fe1 C30 . 170.42(13) yes
C29 . Fe1 C30 . 40.22(15) yes
C24 . Fe1 C30 . 147.60(13) yes
C23 . Fe1 C27 . 40.37(11) yes
C29 . Fe1 C27 . 169.50(15) yes
C24 . Fe1 C27 . 67.45(12) yes
C30 . Fe1 C27 . 131.59(14) yes
C23 . Fe1 C31 . 131.68(13) yes
C29 . Fe1 C31 . 68.15(16) yes
C24 . Fe1 C31 . 171.04(14) yes
C30 . Fe1 C31 . 40.61(14) yes
C27 . Fe1 C31 . 109.66(15) yes
C23 . Fe1 C28 . 116.71(14) yes
C29 . Fe1 C28 . 40.26(17) yes
C24 . Fe1 C28 . 109.04(15) yes
C30 . Fe1 C28 . 68.12(15) yes
C27 . Fe1 C28 . 149.62(16) yes
C23 . Fe1 C26 . 68.91(12) yes
C29 . Fe1 C26 . 130.02(15) yes
C24 . Fe1 C26 . 68.09(13) yes
C30 . Fe1 C26 . 107.96(14) yes
C27 . Fe1 C26 . 40.73(13) yes
C23 . Fe1 C25 . 69.05(12) yes
C29 . Fe1 C25 . 107.79(16) yes
C24 . Fe1 C25 . 40.69(12) yes
C30 . Fe1 C25 . 114.92(14) yes
C27 . Fe1 C25 . 68.13(13) yes
C23 . Fe1 C32 . 110.06(14) yes
C29 . Fe1 C32 . 67.56(18) yes
C24 . Fe1 C32 . 132.49(15) yes
C30 . Fe1 C32 . 67.61(15) yes
C27 . Fe1 C32 . 117.96(17) yes
C31 . Fe1 C28 . 68.85(17) yes
C31 . Fe1 C26 . 115.73(15) yes
C28 . Fe1 C26 . 168.56(19) yes
C31 . Fe1 C25 . 147.25(14) yes
C28 . Fe1 C25 . 130.14(18) yes
C26 . Fe1 C25 . 40.60(14) yes
C31 . Fe1 C32 . 40.43(16) yes
C28 . Fe1 C32 . 40.8(2) yes
C26 . Fe1 C32 . 148.94(18) yes
C25 . Fe1 C32 . 170.21(18) yes
C9 . N2 C6 . 109.2(2) yes
C9 . N2 Sn1 . 124.51(17) yes
C6 . N2 Sn1 . 124.27(17) yes
C4 . N1 C1 . 109.3(2) yes
C4 . N1 Sn1 . 124.92(18) yes
C1 . N1 Sn1 . 125.56(18) yes
C23 . Sn1 C23 2_556 179.995 yes
C23 . Sn1 N1 2_556 85.90(9) yes
C23 2_556 Sn1 N1 2_556 94.10(9) yes
C23 . Sn1 N1 . 94.10(9) yes
C23 2_556 Sn1 N1 . 85.90(9) yes
N1 2_556 Sn1 N1 . 179.995 yes
C23 . Sn1 N2 2_556 92.22(10) yes
C23 2_556 Sn1 N2 2_556 87.78(10) yes
N1 2_556 Sn1 N2 2_556 90.08(8) yes
N1 . Sn1 N2 2_556 89.92(8) yes
C23 . Sn1 N2 . 87.78(10) yes
C23 2_556 Sn1 N2 . 92.22(10) yes
N1 2_556 Sn1 N2 . 89.92(8) yes
N1 . Sn1 N2 . 90.08(8) yes
N2 2_556 Sn1 N2 . 179.995 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C6 C5 . 1.417(4) yes
C6 C7 . 1.447(3) yes
C6 N2 . 1.368(3) yes
C5 C4 . 1.416(4) yes
C5 C11 . 1.501(3) yes
C4 C3 . 1.445(4) yes
C4 N1 . 1.367(3) yes
C1 C10 2_556 1.417(4) yes
C1 C2 . 1.456(4) yes
C1 N1 . 1.365(3) yes
C2 H1 . 0.950 no
C2 C3 . 1.366(4) yes
C3 H2 . 0.950 no
C10 C9 . 1.422(4) yes
C10 C17 . 1.497(3) yes
C9 C8 . 1.447(3) yes
C9 N2 . 1.371(3) yes
C17 C18 . 1.398(4) yes
C17 C22 . 1.399(4) yes
C18 H10 . 0.950 no
C18 C19 . 1.391(4) yes
C19 H11 . 0.950 no
C19 C20 . 1.389(5) yes
C20 H12 . 0.950 no
C20 C21 . 1.382(4) yes
C21 H13 . 0.950 no
C21 C22 . 1.389(4) yes
C22 H14 . 0.950 no
C8 H4 . 0.950 no
C8 C7 . 1.361(4) yes
C7 H3 . 0.950 no
C11 C12 . 1.392(4) yes
C11 C16 . 1.394(4) yes
C12 H5 . 0.950 no
C12 C13 . 1.398(4) yes
C13 H6 . 0.950 no
C13 C14 . 1.381(4) yes
C14 H7 . 0.950 no
C14 C15 . 1.382(4) yes
C15 H8 . 0.950 no
C15 C16 . 1.397(4) yes
C16 H9 . 0.950 no
C23 C24 . 1.439(4) yes
C23 C27 . 1.427(4) yes
C23 Fe1 . 2.084(3) yes
C23 Sn1 . 2.186(3) yes
C24 H15 . 0.950 no
C24 C25 . 1.424(4) yes
C24 Fe1 . 2.054(3) yes
C28 H20 . 0.950 no
C28 C32 . 1.426(7) yes
C28 C29 . 1.414(6) yes
C28 Fe1 . 2.047(4) yes
C32 H19 . 0.950 no
C32 C31 . 1.413(6) yes
C32 Fe1 . 2.040(4) yes
C31 H23 . 0.950 no
C31 C30 . 1.423(5) yes
C31 Fe1 . 2.049(4) yes
C30 H22 . 0.950 no
C30 C29 . 1.415(5) yes
C30 Fe1 . 2.053(3) yes
C29 H21 . 0.950 no
C29 Fe1 . 2.062(4) yes
C25 H16 . 0.950 no
C25 C26 . 1.416(5) yes
C25 Fe1 . 2.041(3) yes
C26 H17 . 0.950 no
C26 C27 . 1.425(4) yes
C26 Fe1 . 2.042(3) yes
C27 H18 . 0.950 no
C27 Fe1 . 2.052(3) yes
N2 Sn1 . 2.131(2) yes
N1 Sn1 . 2.132(2) yes
