#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:40:28 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/70/7247027.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_7247027
loop_
_publ_author_name
'Faraonov, Maxim A.'
'Yudanova, Evgeniya I.'
'Kuzmin, Alexey V.'
'Khasanov, Salavat S.'
'Troyanov, Sergey I.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Kitagawa, Hiroshi'
'Konarev, Dmitri V.'
_publ_section_title
;
 Synthesis, structure and properties of coordination complexes of tin(ii)
 phthalocyanine and naphthalocyanine with transition metal fragments
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4620
_journal_page_last               4637
_journal_paper_doi               10.1039/D3CE00564J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C52 H52 Fe N9 O4 Sn'
_chemical_formula_weight         1041.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-09-21 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.485(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5750(10)
_cell_length_b                   26.240(2)
_cell_length_c                   14.6840(10)
_cell_measurement_reflns_used    39000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3
_cell_volume                     4730.7(6)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            70930
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        32.450
_diffrn_reflns_theta_max         36.863
_diffrn_reflns_theta_min         2.628
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             2140
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene'
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8084
_reflns_number_total             9716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00564j2.cif
_cod_data_source_block           TBA_SnPcFeCO4
_cod_depositor_comments
'Adding full bibliography for 7247026--7247038.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247027
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.87362(2) 0.07725(2) 0.33919(2) 0.02300(8) Uani 1 1 d . . . A 1
Fe1 Fe 0.90693(4) 0.16058(2) 0.26799(3) 0.02761(12) Uani 1 1 d . . . A 1
O1 O 0.9454(3) 0.26163(10) 0.1967(2) 0.0530(8) Uani 1 1 d . . . A 1
O2 O 0.8949(3) 0.20408(10) 0.44948(19) 0.0513(8) Uani 1 1 d . . . A 1
O3 O 1.1130(2) 0.11670(10) 0.24165(18) 0.0388(6) Uani 1 1 d . . . A 1
O4 O 0.7148(3) 0.13958(12) 0.1194(2) 0.0576(8) Uani 1 1 d . . . A 1
N1 N 0.9080(2) 0.01254(10) 0.26130(17) 0.0263(6) Uani 1 1 d . . . A 1
N2 N 0.7295(2) -0.00039(10) 0.15780(18) 0.0288(6) Uani 1 1 d . . . A 1
N3 N 0.7108(2) 0.04899(10) 0.29468(17) 0.0264(6) Uani 1 1 d . . . A 1
N4 N 0.6237(2) 0.09039(10) 0.40853(19) 0.0287(6) Uani 1 1 d . . . A 1
N5 N 0.8201(2) 0.08622(10) 0.46766(18) 0.0262(6) Uani 1 1 d . . . A 1
N6 N 0.9975(2) 0.09304(10) 0.57675(18) 0.0277(6) Uani 1 1 d . . . A 1
N7 N 1.0167(2) 0.05013(10) 0.43329(17) 0.0255(6) Uani 1 1 d . . . A 1
N8 N 1.1043(2) 0.00659(10) 0.32191(18) 0.0264(6) Uani 1 1 d . . . A 1
C1 C 1.0130(3) -0.00166(11) 0.2578(2) 0.0259(7) Uani 1 1 d . . . A 1
C2 C 1.0100(3) -0.02817(12) 0.1707(2) 0.0274(7) Uani 1 1 d . . . A 1
C3 C 1.0935(3) -0.04771(12) 0.1308(2) 0.0302(7) Uani 1 1 d . . . A 1
H3 H 1.1675 -0.0466 0.1632 0.036 Uiso 1 1 calc R U . A 1
C4 C 1.0633(3) -0.06871(13) 0.0420(2) 0.0351(8) Uani 1 1 d . . . A 1
H4 H 1.1181 -0.0814 0.0124 0.042 Uiso 1 1 calc R U . A 1
C5 C 0.9538(3) -0.07146(13) -0.0049(2) 0.0364(8) Uani 1 1 d . . . A 1
H5 H 0.9358 -0.0859 -0.0657 0.044 Uiso 1 1 calc R U . A 1
C6 C 0.8716(3) -0.05364(13) 0.0355(2) 0.0326(7) Uani 1 1 d . . . A 1
H6 H 0.7974 -0.0569 0.0045 0.039 Uiso 1 1 calc R U . A 1
C7 C 0.9005(3) -0.03062(12) 0.1235(2) 0.0284(7) Uani 1 1 d . . . A 1
C8 C 0.8376(3) -0.00519(12) 0.1803(2) 0.0275(7) Uani 1 1 d . . . A 1
C9 C 0.6718(3) 0.02254(12) 0.2116(2) 0.0276(7) Uani 1 1 d . . . A 1
C10 C 0.5546(3) 0.02236(12) 0.1933(2) 0.0276(7) Uani 1 1 d . . . A 1
C11 C 0.4761(3) -0.00051(13) 0.1228(2) 0.0317(8) Uani 1 1 d . . . A 1
H11 H 0.4963 -0.0183 0.0728 0.038 Uiso 1 1 calc R U . A 1
C12 C 0.3678(3) 0.00368(14) 0.1286(2) 0.0358(8) Uani 1 1 d . . . A 1
H12 H 0.3131 -0.0112 0.0813 0.043 Uiso 1 1 calc R U . A 1
C13 C 0.3370(3) 0.02948(13) 0.2030(3) 0.0346(8) Uani 1 1 d . . . A 1
H13 H 0.2622 0.0316 0.2053 0.042 Uiso 1 1 calc R U . A 1
C14 C 0.4150(3) 0.05180(12) 0.2727(2) 0.0307(7) Uani 1 1 d . . . A 1
H14 H 0.3947 0.0689 0.3234 0.037 Uiso 1 1 calc R U . A 1
C15 C 0.5235(3) 0.04868(12) 0.2670(2) 0.0268(7) Uani 1 1 d . . . A 1
C16 C 0.6223(3) 0.06534(12) 0.3290(2) 0.0266(7) Uani 1 1 d . . . A 1
C17 C 0.7145(3) 0.09822(12) 0.4727(2) 0.0273(7) Uani 1 1 d . . . A 1
C18 C 0.7155(3) 0.11827(12) 0.5646(2) 0.0294(7) Uani 1 1 d . . . A 1
C19 C 0.6304(3) 0.13373(12) 0.6061(2) 0.0313(7) Uani 1 1 d . . . A 1
H19 H 0.5568 0.1338 0.5725 0.038 Uiso 1 1 calc R U . A 1
C20 C 0.6586(3) 0.14894(13) 0.6990(2) 0.0372(9) Uani 1 1 d . . . A 1
H20 H 0.6031 0.1602 0.7291 0.045 Uiso 1 1 calc R U . A 1
C21 C 0.7666(3) 0.14808(14) 0.7492(2) 0.0362(8) Uani 1 1 d . . . A 1
H21 H 0.7826 0.1581 0.8129 0.043 Uiso 1 1 calc R U . A 1
C22 C 0.8509(3) 0.13293(13) 0.7081(2) 0.0314(7) Uani 1 1 d . . . A 1
H22 H 0.9242 0.1326 0.7423 0.038 Uiso 1 1 calc R U . A 1
C23 C 0.8238(3) 0.11809(12) 0.6138(2) 0.0277(7) Uani 1 1 d . . . A 1
C24 C 0.8899(3) 0.09826(12) 0.5524(2) 0.0267(7) Uani 1 1 d . . . A 1
C25 C 1.0554(3) 0.07063(12) 0.5216(2) 0.0274(7) Uani 1 1 d . . . A 1
C26 C 1.1719(3) 0.06327(12) 0.5480(2) 0.0274(7) Uani 1 1 d . . . A 1
C27 C 1.2503(3) 0.07719(13) 0.6272(2) 0.0320(8) Uani 1 1 d . . . A 1
H27 H 1.2298 0.0936 0.6785 0.038 Uiso 1 1 calc R U . A 1
C28 C 1.3580(3) 0.06640(13) 0.6288(2) 0.0334(8) Uani 1 1 d . . . A 1
H28 H 1.4125 0.0768 0.6809 0.040 Uiso 1 1 calc R U . A 1
C29 C 1.3889(3) 0.04034(13) 0.5551(2) 0.0324(7) Uani 1 1 d . . . A 1
H29 H 1.4636 0.0331 0.5583 0.039 Uiso 1 1 calc R U . A 1
C30 C 1.3117(3) 0.02497(12) 0.4776(2) 0.0297(7) Uani 1 1 d . . . A 1
H30 H 1.3321 0.0064 0.4285 0.036 Uiso 1 1 calc R U . A 1
C31 C 1.2031(3) 0.03771(12) 0.4739(2) 0.0269(7) Uani 1 1 d . . . A 1
C32 C 1.1046(3) 0.02941(12) 0.4024(2) 0.0275(7) Uani 1 1 d . . . A 1
C49 C 0.9303(3) 0.22181(14) 0.2239(2) 0.0362(8) Uani 1 1 d . . . A 1
C50 C 0.8984(4) 0.18620(13) 0.3785(2) 0.0375(8) Uani 1 1 d . . . A 1
C51 C 1.0314(3) 0.13318(12) 0.2533(2) 0.0305(7) Uani 1 1 d . . . A 1
C52 C 0.7891(3) 0.14698(14) 0.1785(3) 0.0380(8) Uani 1 1 d . . . A 1
N9 N 0.6229(3) -0.20230(11) -0.16961(19) 0.0324(6) Uani 1 1 d . . . B 1
C33 C 0.6523(3) -0.17685(14) -0.2542(2) 0.0370(8) Uani 1 1 d . . . B 1
H33A H 0.5844 -0.1637 -0.2945 0.044 Uiso 1 1 calc R U . B 1
H33B H 0.6994 -0.1472 -0.2322 0.044 Uiso 1 1 calc R U . B 1
C34 C 0.7097(4) -0.20985(15) -0.3137(2) 0.0405(9) Uani 1 1 d . . . B 1
H34A H 0.6717 -0.2430 -0.3264 0.049 Uiso 1 1 calc R U . B 1
H34B H 0.7855 -0.2165 -0.2800 0.049 Uiso 1 1 calc R U . B 1
C35 C 0.7097(4) -0.18217(17) -0.4061(3) 0.0479(10) Uani 1 1 d . . . B 1
H35A H 0.6344 -0.1810 -0.4440 0.057 Uiso 1 1 calc R U . B 1
H35B H 0.7347 -0.1466 -0.3925 0.057 Uiso 1 1 calc R U . B 1
C36 C 0.7826(4) -0.2080(2) -0.4621(3) 0.0601(13) Uani 1 1 d . . . B 1
H36A H 0.8573 -0.2095 -0.4249 0.090 Uiso 1 1 calc R U . B 1
H36B H 0.7816 -0.1886 -0.5193 0.090 Uiso 1 1 calc R U . B 1
H36C H 0.7561 -0.2427 -0.4784 0.090 Uiso 1 1 calc R U . B 1
C37 C 0.5342(3) -0.24204(14) -0.1995(3) 0.0380(8) Uani 1 1 d . . . B 1
H37A H 0.5173 -0.2573 -0.1426 0.046 Uiso 1 1 calc R U . B 1
H37B H 0.5636 -0.2695 -0.2332 0.046 Uiso 1 1 calc R U . B 1
C38A C 0.4280(4) -0.22327(16) -0.2611(3) 0.0444(9) Uani 0.741(11) 1 d . . P B 1
H38A H 0.3960 -0.1965 -0.2279 0.053 Uiso 1 1 calc R U . B 1
H38B H 0.4429 -0.2082 -0.3189 0.053 Uiso 1 1 calc R U . B 1
C39A C 0.3482(4) -0.2667(2) -0.2859(4) 0.0680(15) Uani 0.741(11) 1 d . . P B 1
H39A H 0.2811 -0.2533 -0.3270 0.082 Uiso 0.741(11) 1 calc R U P B 1
H39B H 0.3798 -0.2920 -0.3223 0.082 Uiso 0.741(11) 1 calc R U P B 1
C40A C 0.3187(6) -0.2920(3) -0.2105(5) 0.063(2) Uani 0.741(11) 1 d . . P B 1
H40A H 0.3827 -0.3092 -0.1732 0.095 Uiso 0.741(11) 1 calc R U P B 1
H40B H 0.2621 -0.3172 -0.2343 0.095 Uiso 0.741(11) 1 calc R U P B 1
H40C H 0.2909 -0.2672 -0.1716 0.095 Uiso 0.741(11) 1 calc R U P B 1
C41 C 0.5858(3) -0.15946(13) -0.1139(2) 0.0356(8) Uani 1 1 d . . . B 1
H41A H 0.6462 -0.1347 -0.0968 0.043 Uiso 1 1 calc R U . B 1
H41B H 0.5243 -0.1416 -0.1550 0.043 Uiso 1 1 calc R U . B 1
C42 C 0.5501(3) -0.17529(14) -0.0255(2) 0.0381(8) Uani 1 1 d . . . B 1
H42A H 0.6078 -0.1961 0.0141 0.046 Uiso 1 1 calc R U . B 1
H42B H 0.4831 -0.1962 -0.0417 0.046 Uiso 1 1 calc R U . B 1
C43 C 0.5284(4) -0.12758(14) 0.0279(2) 0.0398(9) Uani 1 1 d . . . B 1
H43A H 0.5969 -0.1080 0.0474 0.048 Uiso 1 1 calc R U . B 1
H43B H 0.4750 -0.1056 -0.0137 0.048 Uiso 1 1 calc R U . B 1
C44 C 0.4853(5) -0.14117(17) 0.1126(3) 0.0582(13) Uani 1 1 d . . . B 1
H44A H 0.4146 -0.1582 0.0931 0.087 Uiso 1 1 calc R U . B 1
H44B H 0.4764 -0.1101 0.1472 0.087 Uiso 1 1 calc R U . B 1
H44C H 0.5366 -0.1641 0.1527 0.087 Uiso 1 1 calc R U . B 1
C45 C 0.7201(3) -0.23073(13) -0.1118(2) 0.0319(7) Uani 1 1 d . . . B 1
H45A H 0.6959 -0.2486 -0.0604 0.038 Uiso 1 1 calc R U . B 1
H45B H 0.7431 -0.2571 -0.1518 0.038 Uiso 1 1 calc R U . B 1
C46 C 0.8186(3) -0.19826(13) -0.0700(2) 0.0341(8) Uani 1 1 d . . . B 1
H46A H 0.8015 -0.1761 -0.0205 0.041 Uiso 1 1 calc R U . B 1
H46B H 0.8377 -0.1762 -0.1188 0.041 Uiso 1 1 calc R U . B 1
C47 C 0.9139(3) -0.23283(14) -0.0291(3) 0.0387(9) Uani 1 1 d . . . B 1
H47A H 0.9278 -0.2561 -0.0783 0.046 Uiso 1 1 calc R U . B 1
H47B H 0.8948 -0.2539 0.0209 0.046 Uiso 1 1 calc R U . B 1
C48 C 1.0172(4) -0.20282(16) 0.0107(3) 0.0472(10) Uani 1 1 d . . . B 1
H48A H 1.0376 -0.1825 -0.0390 0.071 Uiso 1 1 calc R U . B 1
H48B H 1.0764 -0.2265 0.0365 0.071 Uiso 1 1 calc R U . B 1
H48C H 1.0042 -0.1801 0.0601 0.071 Uiso 1 1 calc R U . B 1
C38B C 0.4280(4) -0.22327(16) -0.2611(3) 0.0444(9) Uani 0.259(11) 1 d . . P B 2
C39B C 0.3482(4) -0.2667(2) -0.2859(4) 0.0680(15) Uani 0.259(11) 1 d . . P B 2
H39C H 0.2974 -0.2613 -0.2438 0.082 Uiso 0.259(11) 1 calc R U P B 2
H39D H 0.3063 -0.2572 -0.3487 0.082 Uiso 0.259(11) 1 calc R U P B 2
C40B C 0.3547(16) -0.3218(7) -0.2910(12) 0.055(6) Uani 0.259(11) 1 d . . P B 2
H40D H 0.3983 -0.3312 -0.3363 0.083 Uiso 0.259(11) 1 calc R U P B 2
H40E H 0.2813 -0.3359 -0.3107 0.083 Uiso 0.259(11) 1 calc R U P B 2
H40F H 0.3891 -0.3354 -0.2296 0.083 Uiso 0.259(11) 1 calc R U P B 2
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
N7 Sn1 N3 134.15(10) . . ?
N7 Sn1 N1 80.95(10) . . ?
N3 Sn1 N1 81.51(11) . . ?
N7 Sn1 N5 81.28(10) . . ?
N3 Sn1 N5 81.14(10) . . ?
N1 Sn1 N5 133.87(10) . . ?
N7 Sn1 Fe1 111.58(7) . . ?
N3 Sn1 Fe1 114.27(7) . . ?
N1 Sn1 Fe1 113.50(7) . . ?
N5 Sn1 Fe1 112.61(7) . . ?
C51 Fe1 C49 95.86(16) . . ?
C51 Fe1 C50 119.45(17) . . ?
C49 Fe1 C50 92.15(16) . . ?
C51 Fe1 C52 116.14(17) . . ?
C49 Fe1 C52 95.09(17) . . ?
C50 Fe1 C52 122.71(19) . . ?
C51 Fe1 Sn1 85.90(10) . . ?
C49 Fe1 Sn1 176.44(11) . . ?
C50 Fe1 Sn1 84.29(11) . . ?
C52 Fe1 Sn1 86.89(12) . . ?
C1 N1 C8 108.2(3) . . ?
C1 N1 Sn1 122.5(2) . . ?
C8 N1 Sn1 123.6(2) . . ?
C9 N2 C8 123.7(3) . . ?
C16 N3 C9 108.2(3) . . ?
C16 N3 Sn1 124.9(2) . . ?
C9 N3 Sn1 124.8(2) . . ?
C17 N4 C16 122.8(3) . . ?
C17 N5 C24 109.1(3) . . ?
C17 N5 Sn1 124.0(2) . . ?
C24 N5 Sn1 123.5(2) . . ?
C24 N6 C25 122.5(3) . . ?
C25 N7 C32 108.2(3) . . ?
C25 N7 Sn1 123.3(2) . . ?
C32 N7 Sn1 122.4(2) . . ?
C32 N8 C1 122.5(3) . . ?
N8 C1 N1 127.8(3) . . ?
N8 C1 C2 123.6(3) . . ?
N1 C1 C2 108.6(3) . . ?
C7 C2 C3 121.3(3) . . ?
C7 C2 C1 107.0(3) . . ?
C3 C2 C1 131.6(3) . . ?
C4 C3 C2 117.3(3) . . ?
C3 C4 C5 121.3(3) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C7 118.3(3) . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 C8 132.2(3) . . ?
C2 C7 C8 107.3(3) . . ?
N2 C8 N1 127.1(3) . . ?
N2 C8 C7 124.1(3) . . ?
N1 C8 C7 108.8(3) . . ?
N2 C9 N3 127.6(3) . . ?
N2 C9 C10 123.9(3) . . ?
N3 C9 C10 108.5(3) . . ?
C11 C10 C15 120.6(3) . . ?
C11 C10 C9 132.0(3) . . ?
C15 C10 C9 107.3(3) . . ?
C12 C11 C10 117.7(3) . . ?
C11 C12 C13 121.6(3) . . ?
C14 C13 C12 120.4(4) . . ?
C13 C14 C15 118.6(3) . . ?
C14 C15 C10 121.0(3) . . ?
C14 C15 C16 132.0(3) . . ?
C10 C15 C16 106.9(3) . . ?
N4 C16 N3 127.6(3) . . ?
N4 C16 C15 123.3(3) . . ?
N3 C16 C15 109.1(3) . . ?
N4 C17 N5 127.9(3) . . ?
N4 C17 C18 123.4(3) . . ?
N5 C17 C18 108.5(3) . . ?
C23 C18 C19 121.7(3) . . ?
C23 C18 C17 107.1(3) . . ?
C19 C18 C17 131.1(3) . . ?
C20 C19 C18 116.9(4) . . ?
C19 C20 C21 121.7(3) . . ?
C22 C21 C20 121.5(3) . . ?
C21 C22 C23 117.5(3) . . ?
C18 C23 C22 120.7(3) . . ?
C18 C23 C24 107.7(3) . . ?
C22 C23 C24 131.5(3) . . ?
N6 C24 N5 128.6(3) . . ?
N6 C24 C23 123.8(3) . . ?
N5 C24 C23 107.6(3) . . ?
N6 C25 N7 127.5(3) . . ?
N6 C25 C26 123.3(3) . . ?
N7 C25 C26 109.2(3) . . ?
C27 C26 C31 120.2(3) . . ?
C27 C26 C25 132.7(3) . . ?
C31 C26 C25 107.0(3) . . ?
C28 C27 C26 118.2(3) . . ?
C27 C28 C29 121.4(3) . . ?
C30 C29 C28 120.9(4) . . ?
C29 C30 C31 117.8(3) . . ?
C30 C31 C26 121.3(3) . . ?
C30 C31 C32 131.6(3) . . ?
C26 C31 C32 107.0(3) . . ?
N8 C32 N7 128.2(3) . . ?
N8 C32 C31 123.2(3) . . ?
N7 C32 C31 108.6(3) . . ?
O1 C49 Fe1 179.0(3) . . ?
O2 C50 Fe1 177.8(3) . . ?
O3 C51 Fe1 177.6(3) . . ?
O4 C52 Fe1 177.6(4) . . ?
C37 N9 C41 111.7(3) . . ?
C37 N9 C45 106.0(3) . . ?
C41 N9 C45 111.4(3) . . ?
C37 N9 C33 110.9(3) . . ?
C41 N9 C33 105.7(3) . . ?
C45 N9 C33 111.2(3) . . ?
C34 C33 N9 116.6(3) . . ?
C33 C34 C35 109.2(3) . . ?
C36 C35 C34 112.5(4) . . ?
N9 C37 C38A 116.4(3) . . ?
C39A C38A C37 110.5(3) . . ?
C40A C39A C38A 116.1(5) . . ?
C42 C41 N9 116.0(3) . . ?
C41 C42 C43 109.4(3) . . ?
C44 C43 C42 111.5(3) . . ?
C46 C45 N9 115.9(3) . . ?
C45 C46 C47 109.2(3) . . ?
C46 C47 C48 112.2(3) . . ?
C40B C39B C38B 136.2(9) . . ?
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
Sn1 N7 2.139(3) . ?
Sn1 N3 2.142(3) . ?
Sn1 N1 2.143(3) . ?
Sn1 N5 2.148(3) . ?
Sn1 Fe1 2.4978(5) . ?
Fe1 C51 1.777(4) . ?
Fe1 C49 1.780(4) . ?
Fe1 C50 1.781(3) . ?
Fe1 C52 1.791(4) . ?
O1 C49 1.149(4) . ?
O2 C50 1.153(4) . ?
O3 C51 1.160(4) . ?
O4 C52 1.146(5) . ?
N1 C1 1.384(4) . ?
N1 C8 1.399(4) . ?
N2 C9 1.327(4) . ?
N2 C8 1.334(5) . ?
N3 C16 1.386(4) . ?
N3 C9 1.397(4) . ?
N4 C17 1.329(4) . ?
N4 C16 1.337(4) . ?
N5 C17 1.383(5) . ?
N5 C24 1.395(4) . ?
N6 C24 1.330(5) . ?
N6 C25 1.336(4) . ?
N7 C25 1.391(4) . ?
N7 C32 1.392(4) . ?
N8 C32 1.325(4) . ?
N8 C1 1.336(4) . ?
C1 C2 1.450(4) . ?
C2 C7 1.403(5) . ?
C2 C3 1.404(5) . ?
C3 C4 1.391(5) . ?
C4 C5 1.403(6) . ?
C5 C6 1.380(5) . ?
C6 C7 1.401(4) . ?
C7 C8 1.433(5) . ?
C9 C10 1.439(5) . ?
C10 C11 1.401(5) . ?
C10 C15 1.409(5) . ?
C11 C12 1.386(5) . ?
C12 C13 1.408(5) . ?
C13 C14 1.386(5) . ?
C14 C15 1.387(5) . ?
C15 C16 1.439(5) . ?
C17 C18 1.445(4) . ?
C18 C23 1.397(5) . ?
C18 C19 1.402(5) . ?
C19 C20 1.391(5) . ?
C20 C21 1.398(6) . ?
C21 C22 1.387(5) . ?
C22 C23 1.407(4) . ?
C23 C24 1.449(5) . ?
C25 C26 1.446(5) . ?
C26 C27 1.401(5) . ?
C26 C31 1.404(5) . ?
C27 C28 1.379(6) . ?
C28 C29 1.405(5) . ?
C29 C30 1.386(5) . ?
C30 C31 1.396(5) . ?
C31 C32 1.457(5) . ?
N9 C37 1.521(5) . ?
N9 C41 1.522(4) . ?
N9 C45 1.523(4) . ?
N9 C33 1.525(4) . ?
C33 C34 1.518(5) . ?
C34 C35 1.540(5) . ?
C35 C36 1.518(7) . ?
C37 C38A 1.524(6) . ?
C38A C39A 1.510(6) . ?
C39A C40A 1.407(9) . ?
C41 C42 1.520(5) . ?
C42 C43 1.533(5) . ?
C43 C44 1.503(5) . ?
C45 C46 1.519(5) . ?
C46 C47 1.520(5) . ?
C47 C48 1.523(6) . ?
C38B C39B 1.510(6) . ?
C39B C40B 1.450(19) . ?
