#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:14:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178641 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/52/4075253.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_4075253
loop_
_publ_author_name
'Xu, Guo-Hai'
'Ma, Jian-Fang'
'Yu, Hai-Xia'
Li,
'Liu, Ying-Ying'
'Yang, Jin'
'Su, Zhong-Min'
'Shi, Chun-Feng'
_publ_section_title
;
 A Series of New Organotin−Cyanometalate Compounds Based on
 Triorganotin, Diorganotin, and Organooxotin Clusters
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5996
_journal_paper_doi               10.1021/om060157l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C47 H42 Fe N6 O Sn2'
_chemical_formula_sum            'C47 H42 Fe N6 O Sn2'
_chemical_formula_weight         1000.10
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.3366(10)
_cell_length_b                   21.9394(15)
_cell_length_c                   29.751(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.4
_cell_volume                     9357.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ω scan'
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            49396
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.697
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.077
_refine_diff_density_max         2.092
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0510
_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)+(0.0794P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                6038
_reflns_number_total             9228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060157lsi20060217_115015.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        9357.9(11)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4075253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3756(4) 0.3358(2) 0.15445(16) 0.0626(13) Uani 1 1 d .
C2 C 0.3420(4) 0.3140(3) 0.06766(17) 0.0718(15) Uani 1 1 d .
C3 C 0.1943(4) 0.3348(3) 0.17358(17) 0.0643(14) Uani 1 1 d .
C4 C 0.1590(4) 0.3001(2) 0.08521(16) 0.0602(13) Uani 1 1 d .
C5 C 0.2802(4) 0.2435(3) 0.13255(19) 0.0733(16) Uani 1 1 d .
C6 C 0.5258(5) 0.2448(3) 0.2467(2) 0.0823(17) Uani 1 1 d .
H6A H 0.5183 0.2230 0.2185 0.099 Uiso 1 1 calc R
H6B H 0.5796 0.2279 0.2621 0.099 Uiso 1 1 calc R
C7 C 0.4413(4) 0.2356(2) 0.27486(19) 0.0640(14) Uani 1 1 d .
C8 C 0.3592(5) 0.2174(3) 0.2570(3) 0.096(2) Uani 1 1 d .
H8 H 0.3549 0.2105 0.2262 0.116 Uiso 1 1 calc R
C9 C 0.2816(5) 0.2088(4) 0.2839(4) 0.132(4) Uani 1 1 d .
H9 H 0.2255 0.1962 0.2712 0.159 Uiso 1 1 calc R
C10 C 0.2871(7) 0.2188(4) 0.3289(4) 0.126(4) Uani 1 1 d .
H10 H 0.2349 0.2137 0.3471 0.151 Uiso 1 1 calc R
C11 C 0.3663(8) 0.2356(3) 0.3462(3) 0.119(3) Uani 1 1 d .
H11 H 0.3705 0.2419 0.3770 0.143 Uiso 1 1 calc R
C12 C 0.4423(5) 0.2441(3) 0.3204(2) 0.093(2) Uani 1 1 d .
H12 H 0.4977 0.2561 0.3341 0.111 Uiso 1 1 calc R
C13 C 0.6530(4) 0.3666(3) 0.18510(19) 0.0761(16) Uani 1 1 d .
H13A H 0.7143 0.3609 0.1982 0.091 Uiso 1 1 calc R
H13B H 0.6485 0.3403 0.1590 0.091 Uiso 1 1 calc R
C14 C 0.6436(4) 0.4306(3) 0.1705(2) 0.0776(16) Uani 1 1 d .
C15 C 0.6938(6) 0.4746(4) 0.1923(3) 0.126(3) Uani 1 1 d .
H15 H 0.7337 0.4630 0.2154 0.151 Uiso 1 1 calc R
C16 C 0.6873(11) 0.5362(6) 0.1810(5) 0.186(6) Uani 1 1 d .
H16 H 0.7245 0.5656 0.1946 0.224 Uiso 1 1 calc R
C17 C 0.6235(13) 0.5506(7) 0.1492(6) 0.199(10) Uani 1 1 d .
H17 H 0.6137 0.5917 0.1432 0.238 Uiso 1 1 calc R
C18 C 0.5724(10) 0.5092(6) 0.1254(5) 0.181(6) Uani 1 1 d .
H18 H 0.5320 0.5208 0.1025 0.217 Uiso 1 1 calc R
C19 C 0.5848(6) 0.4479(4) 0.1375(3) 0.123(3) Uani 1 1 d .
H19 H 0.5511 0.4181 0.1223 0.147 Uiso 1 1 calc R
C20 C 0.4604(5) 0.3988(3) 0.2702(2) 0.092(2) Uani 1 1 d .
H20A H 0.4003 0.3788 0.2732 0.111 Uiso 1 1 calc R
H20B H 0.4861 0.4030 0.3002 0.111 Uiso 1 1 calc R
C21 C 0.4439(6) 0.4610(3) 0.2520(3) 0.125(3) Uani 1 1 d G
C22 C 0.5018(5) 0.5081(4) 0.2661(3) 0.305(14) Uani 1 1 d G
H22 H 0.5515 0.5000 0.2853 0.366 Uiso 1 1 calc R
C23 C 0.4853(8) 0.5673(3) 0.2515(4) 0.47(2) Uani 1 1 d G
H23 H 0.5240 0.5988 0.2610 0.569 Uiso 1 1 calc R
C24 C 0.4110(10) 0.5794(3) 0.2229(4) 0.71(4) Uani 1 1 d G
H24 H 0.4000 0.6190 0.2131 0.853 Uiso 1 1 calc R
C25 C 0.3531(8) 0.5323(5) 0.2088(3) 0.332(14) Uani 1 1 d G
H25 H 0.3034 0.5404 0.1897 0.399 Uiso 1 1 calc R
C26 C 0.3696(6) 0.4731(4) 0.2234(3) 0.186(6) Uani 1 1 d G
H26 H 0.3309 0.4415 0.2140 0.224 Uiso 1 1 calc R
C27 C 0.4009(5) 0.1899(4) -0.0155(3) 0.110(2) Uani 1 1 d .
H27A H 0.3882 0.1783 0.0153 0.132 Uiso 1 1 calc R
H27B H 0.3427 0.2041 -0.0285 0.132 Uiso 1 1 calc R
C28 C 0.4314(5) 0.1343(3) -0.0406(2) 0.0810(17) Uani 1 1 d .
C29 C 0.4979(6) 0.0968(5) -0.0241(4) 0.125(3) Uani 1 1 d .
H29 H 0.5246 0.1048 0.0038 0.150 Uiso 1 1 calc R
C30 C 0.5258(9) 0.0470(6) -0.0485(7) 0.194(7) Uani 1 1 d .
H30 H 0.5733 0.0228 -0.0368 0.233 Uiso 1 1 calc R
C31 C 0.4907(14) 0.0320(7) -0.0861(7) 0.207(10) Uani 1 1 d .
H31 H 0.5112 -0.0030 -0.1006 0.248 Uiso 1 1 calc R
C32 C 0.4235(13) 0.0667(7) -0.1050(4) 0.186(7) Uani 1 1 d .
H32 H 0.3984 0.0568 -0.1329 0.223 Uiso 1 1 calc R
C33 C 0.3923(7) 0.1189(4) -0.0811(3) 0.128(3) Uani 1 1 d .
H33 H 0.3449 0.1429 -0.0931 0.153 Uiso 1 1 calc R
C34 C 0.6046(4) 0.2690(3) 0.0349(2) 0.0769(16) Uani 1 1 d .
H34A H 0.6634 0.2783 0.0203 0.092 Uiso 1 1 calc R
H34B H 0.5906 0.3022 0.0553 0.092 Uiso 1 1 calc R
C35 C 0.6157(4) 0.2121(3) 0.0614(2) 0.0729(15) Uani 1 1 d .
C36 C 0.5574(5) 0.1989(4) 0.0959(2) 0.099(2) Uani 1 1 d .
H36 H 0.5111 0.2268 0.1035 0.118 Uiso 1 1 calc R
C37 C 0.5642(9) 0.1460(6) 0.1200(3) 0.153(4) Uani 1 1 d .
H37 H 0.5223 0.1380 0.1431 0.184 Uiso 1 1 calc R
C38 C 0.6315(11) 0.1054(5) 0.1101(5) 0.171(7) Uani 1 1 d .
H38 H 0.6362 0.0693 0.1264 0.205 Uiso 1 1 calc R
C39 C 0.6935(8) 0.1175(5) 0.0757(5) 0.154(5) Uani 1 1 d .
H39 H 0.7409 0.0900 0.0690 0.185 Uiso 1 1 calc R
C40 C 0.6847(5) 0.1709(4) 0.0513(3) 0.104(2) Uani 1 1 d .
H40 H 0.7259 0.1789 0.0279 0.124 Uiso 1 1 calc R
C41 C 0.4913(5) 0.3463(3) -0.0547(2) 0.095(2) Uani 1 1 d .
H41A H 0.4946 0.3364 -0.0864 0.114 Uiso 1 1 calc R
H41B H 0.4332 0.3676 -0.0491 0.114 Uiso 1 1 calc R
C42 C 0.5726(5) 0.3857(3) -0.0416(2) 0.0831(18) Uani 1 1 d .
C43 C 0.6557(6) 0.3818(3) -0.0636(3) 0.108(2) Uani 1 1 d .
H43 H 0.6606 0.3564 -0.0885 0.130 Uiso 1 1 calc R
C44 C 0.7341(7) 0.4153(5) -0.0497(5) 0.144(4) Uani 1 1 d .
H44 H 0.7904 0.4134 -0.0652 0.173 Uiso 1 1 calc R
C45 C 0.7234(10) 0.4505(5) -0.0125(5) 0.156(4) Uani 1 1 d .
H45 H 0.7752 0.4715 -0.0019 0.187 Uiso 1 1 calc R
C46 C 0.6437(10) 0.4568(5) 0.0096(4) 0.154(4) Uani 1 1 d .
H46 H 0.6390 0.4827 0.0343 0.184 Uiso 1 1 calc R
C47 C 0.5683(8) 0.4236(4) -0.0053(3) 0.128(3) Uani 1 1 d .
H47 H 0.5120 0.4272 0.0100 0.154 Uiso 1 1 calc R
N1 N 0.4406(3) 0.3373(2) 0.17620(16) 0.0813(14) Uani 1 1 d .
N2 N 0.3894(4) 0.3062(3) 0.03731(17) 0.0987(17) Uani 1 1 d .
N3 N 0.1555(3) 0.3401(2) 0.20660(16) 0.0887(16) Uani 1 1 d .
N4 N 0.0986(3) 0.2806(2) 0.06477(15) 0.0722(12) Uani 1 1 d .
N5 N 0.2902(5) 0.1940(3) 0.1414(2) 0.123(2) Uani 1 1 d .
N6 N 0.2535(3) 0.4019(2) 0.10788(16) 0.0766(13) Uani 1 1 d .
O1 O 0.2466(5) 0.4519(3) 0.1015(2) 0.143(2) Uani 1 1 d .
Fe1 Fe 0.26513(5) 0.32896(3) 0.11881(2) 0.0529(2) Uani 1 1 d .
Sn1 Sn 0.54980(2) 0.339558(16) 0.233017(11) 0.05499(13) Uani 1 1 d .
Sn2 Sn 0.49751(3) 0.26440(2) -0.015001(12) 0.06765(15) Uani 1 1 d .
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
N1 C1 Fe1 177.0(5) . .
N2 C2 Fe1 178.4(6) . .
N3 C3 Fe1 176.8(5) . .
N4 C4 Fe1 176.7(5) . .
N5 C5 Fe1 178.5(6) . .
C7 C6 Sn1 111.6(4) . .
C7 C6 H6A 109.3 . .
Sn1 C6 H6A 109.3 . .
C7 C6 H6B 109.3 . .
Sn1 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
C8 C7 C12 116.1(6) . .
C8 C7 C6 121.8(6) . .
C12 C7 C6 122.1(6) . .
C7 C8 C9 120.8(7) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 C8 120.1(8) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C11 C10 C9 119.1(9) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C10 C11 C12 121.4(9) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C11 C12 C7 122.5(7) . .
C11 C12 H12 118.8 . .
C7 C12 H12 118.8 . .
C14 C13 Sn1 113.4(4) . .
C14 C13 H13A 108.9 . .
Sn1 C13 H13A 108.9 . .
C14 C13 H13B 108.9 . .
Sn1 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
C19 C14 C15 118.4(7) . .
C19 C14 C13 122.6(7) . .
C15 C14 C13 118.9(7) . .
C14 C15 C16 122.2(10) . .
C14 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C17 C16 C15 116.1(15) . .
C17 C16 H16 121.9 . .
C15 C16 H16 121.9 . .
C16 C17 C18 124.7(18) . .
C16 C17 H17 117.6 . .
C18 C17 H17 117.6 . .
C17 C18 C19 115.9(15) . .
C17 C18 H18 122.1 . .
C19 C18 H18 122.1 . .
C14 C19 C18 122.4(11) . .
C14 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
C21 C20 Sn1 117.7(4) . .
C21 C20 H20A 107.9 . .
Sn1 C20 H20A 107.9 . .
C21 C20 H20B 107.9 . .
Sn1 C20 H20B 107.9 . .
H20A C20 H20B 107.2 . .
C22 C21 C26 120.0 . .
C22 C21 C20 118.6(7) . .
C26 C21 C20 121.3(7) . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
C28 C27 Sn2 115.9(4) . .
C28 C27 H27A 108.3 . .
Sn2 C27 H27A 108.3 . .
C28 C27 H27B 108.3 . .
Sn2 C27 H27B 108.3 . .
H27A C27 H27B 107.4 . .
C29 C28 C33 117.3(9) . .
C29 C28 C27 121.4(8) . .
C33 C28 C27 121.3(8) . .
C28 C29 C30 119.9(11) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 123.7(18) . .
C31 C30 H30 118.1 . .
C29 C30 H30 118.1 . .
C30 C31 C32 120.3(19) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C33 118.0(15) . .
C31 C32 H32 121.0 . .
C33 C32 H32 121.0 . .
C28 C33 C32 120.6(11) . .
C28 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C35 C34 Sn2 113.9(4) . .
C35 C34 H34A 108.8 . .
Sn2 C34 H34A 108.8 . .
C35 C34 H34B 108.8 . .
Sn2 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
C36 C35 C40 117.8(7) . .
C36 C35 C34 121.1(6) . .
C40 C35 C34 121.1(6) . .
C35 C36 C37 122.3(9) . .
C35 C36 H36 118.8 . .
C37 C36 H36 118.8 . .
C38 C37 C36 119.9(12) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 119.7(12) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
C38 C39 C40 119.5(11) . .
C38 C39 H39 120.2 . .
C40 C39 H39 120.2 . .
C35 C40 C39 120.7(9) . .
C35 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C42 C41 Sn2 107.8(4) . .
C42 C41 H41A 110.2 . .
Sn2 C41 H41A 110.2 . .
C42 C41 H41B 110.2 . .
Sn2 C41 H41B 110.2 . .
H41A C41 H41B 108.5 . .
C43 C42 C47 117.3(8) . .
C43 C42 C41 121.2(7) . .
C47 C42 C41 121.4(7) . .
C42 C43 C44 121.8(9) . .
C42 C43 H43 119.1 . .
C44 C43 H43 119.1 . .
C45 C44 C43 116.5(10) . .
C45 C44 H44 121.8 . .
C43 C44 H44 121.8 . .
C46 C45 C44 124.2(13) . .
C46 C45 H45 117.9 . .
C44 C45 H45 117.9 . .
C45 C46 C47 117.4(11) . .
C45 C46 H46 121.3 . .
C47 C46 H46 121.3 . .
C42 C47 C46 122.8(10) . .
C42 C47 H47 118.6 . .
C46 C47 H47 118.6 . .
C1 N1 Sn1 167.5(5) . .
C2 N2 Sn2 164.1(6) . .
C3 N3 Sn1 167.7(5) . 6_556
C4 N4 Sn2 169.8(4) . 3_455
O1 N6 Fe1 178.2(6) . .
N6 Fe1 C2 93.9(3) . .
N6 Fe1 C1 96.7(2) . .
C2 Fe1 C1 88.7(2) . .
N6 Fe1 C3 92.8(2) . .
C2 Fe1 C3 172.8(3) . .
C1 Fe1 C3 87.8(2) . .
N6 Fe1 C4 97.9(2) . .
C2 Fe1 C4 89.2(2) . .
C1 Fe1 C4 165.4(2) . .
C3 Fe1 C4 92.6(2) . .
N6 Fe1 C5 179.0(2) . .
C2 Fe1 C5 86.4(3) . .
C1 Fe1 C5 82.3(2) . .
C3 Fe1 C5 86.8(3) . .
C4 Fe1 C5 83.1(2) . .
C20 Sn1 C13 126.3(2) . .
C20 Sn1 C6 113.3(3) . .
C13 Sn1 C6 120.4(2) . .
C20 Sn1 N1 89.2(2) . .
C13 Sn1 N1 89.2(2) . .
C6 Sn1 N1 90.5(2) . .
C20 Sn1 N3 89.3(2) . 6_656
C13 Sn1 N3 93.6(2) . 6_656
C6 Sn1 N3 87.9(2) . 6_656
N1 Sn1 N3 177.21(17) . 6_656
C34 Sn2 C27 120.3(3) . .
C34 Sn2 C41 111.8(3) . .
C27 Sn2 C41 127.3(3) . .
C34 Sn2 N4 90.8(2) . 3
C27 Sn2 N4 94.3(2) . 3
C41 Sn2 N4 91.8(2) . 3
C34 Sn2 N2 89.7(2) . .
C27 Sn2 N2 83.0(3) . .
C41 Sn2 N2 90.6(2) . .
N4 Sn2 N2 177.2(2) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.136(6) .
C1 Fe1 1.912(5) .
C2 N2 1.143(6) .
C2 Fe1 1.907(5) .
C3 N3 1.134(6) .
C3 Fe1 1.925(5) .
C4 N4 1.142(6) .
C4 Fe1 1.927(5) .
C5 N5 1.126(7) .
C5 Fe1 1.931(7) .
C6 C7 1.487(8) .
C6 Sn1 2.147(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.352(8) .
C7 C12 1.368(8) .
C8 C9 1.385(12) .
C8 H8 0.9300 .
C9 C10 1.357(12) .
C9 H9 0.9300 .
C10 C11 1.300(12) .
C10 H10 0.9300 .
C11 C12 1.346(10) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.476(8) .
C13 Sn1 2.138(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C19 1.348(9) .
C14 C15 1.367(9) .
C15 C16 1.396(14) .
C15 H15 0.9300 .
C16 C17 1.352(18) .
C16 H16 0.9300 .
C17 C18 1.366(19) .
C17 H17 0.9300 .
C18 C19 1.404(13) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.486(9) .
C20 Sn1 2.135(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 C25 1.3900 .
C24 H24 0.9300 .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.496(10) .
C27 Sn2 2.143(7) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.351(10) .
C28 C33 1.371(10) .
C29 C30 1.371(16) .
C29 H29 0.9300 .
C30 C31 1.27(2) .
C30 H30 0.9300 .
C31 C32 1.35(2) .
C31 H31 0.9300 .
C32 C33 1.420(15) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.483(8) .
C34 Sn2 2.139(6) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.357(8) .
C35 C40 1.373(9) .
C36 C37 1.367(12) .
C36 H36 0.9300 .
C37 C38 1.345(16) .
C37 H37 0.9300 .
C38 C39 1.381(16) .
C38 H38 0.9300 .
C39 C40 1.382(13) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.503(10) .
C41 Sn2 2.152(7) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.362(9) .
C42 C47 1.364(10) .
C43 C44 1.404(12) .
C43 H43 0.9300 .
C44 C45 1.359(13) .
C44 H44 0.9300 .
C45 C46 1.325(14) .
C45 H45 0.9300 .
C46 C47 1.378(13) .
C46 H46 0.9300 .
C47 H47 0.9300 .
N1 Sn1 2.304(5) .
N2 Sn2 2.380(5) .
N3 Sn1 2.351(5) 6_556
N4 Sn2 2.295(4) 3_455
N6 O1 1.118(6) .
N6 Fe1 1.642(5) .
Sn1 N3 2.351(5) 6_656
Sn2 N4 2.295(4) 3
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Sn1 C6 C7 C8 101.5(6) .
Sn1 C6 C7 C12 -79.7(7) .
C12 C7 C8 C9 0.8(10) .
C6 C7 C8 C9 179.6(6) .
C7 C8 C9 C10 0.0(12) .
C8 C9 C10 C11 -0.9(14) .
C9 C10 C11 C12 0.9(14) .
C10 C11 C12 C7 0.0(13) .
C8 C7 C12 C11 -0.8(10) .
C6 C7 C12 C11 -179.7(7) .
Sn1 C13 C14 C19 -83.7(7) .
Sn1 C13 C14 C15 93.7(6) .
C19 C14 C15 C16 -1.2(12) .
C13 C14 C15 C16 -178.7(8) .
C14 C15 C16 C17 4.4(18) .
C15 C16 C17 C18 -6(2) .
C16 C17 C18 C19 4(2) .
C15 C14 C19 C18 -0.9(12) .
C13 C14 C19 C18 176.5(8) .
C17 C18 C19 C14 -0.4(17) .
Sn1 C20 C21 C22 -92.0(5) .
Sn1 C20 C21 C26 91.3(6) .
C26 C21 C22 C23 0.0 .
C20 C21 C22 C23 -176.7(6) .
C21 C22 C23 C24 0.0 .
C22 C23 C24 C25 0.0 .
C23 C24 C25 C26 0.0 .
C24 C25 C26 C21 0.0 .
C22 C21 C26 C25 0.0 .
C20 C21 C26 C25 176.6(6) .
Sn2 C27 C28 C29 73.3(8) .
Sn2 C27 C28 C33 -107.5(7) .
C33 C28 C29 C30 2.3(12) .
C27 C28 C29 C30 -178.5(8) .
C28 C29 C30 C31 -2(2) .
C29 C30 C31 C32 2(3) .
C30 C31 C32 C33 -2(3) .
C29 C28 C33 C32 -2.2(12) .
C27 C28 C33 C32 178.6(8) .
C31 C32 C33 C28 1.8(18) .
Sn2 C34 C35 C36 -80.0(7) .
Sn2 C34 C35 C40 99.2(6) .
C40 C35 C36 C37 -1.3(10) .
C34 C35 C36 C37 177.9(7) .
C35 C36 C37 C38 1.1(14) .
C36 C37 C38 C39 0.1(18) .
C37 C38 C39 C40 -1.1(18) .
C36 C35 C40 C39 0.3(10) .
C34 C35 C40 C39 -178.9(7) .
C38 C39 C40 C35 0.9(14) .
Sn2 C41 C42 C43 91.3(7) .
Sn2 C41 C42 C47 -84.2(7) .
C47 C42 C43 C44 0.1(11) .
C41 C42 C43 C44 -175.6(7) .
C42 C43 C44 C45 1.6(13) .
C43 C44 C45 C46 -3.0(17) .
C44 C45 C46 C47 2.6(19) .
C43 C42 C47 C46 -0.7(13) .
C41 C42 C47 C46 175.0(9) .
C45 C46 C47 C42 -0.6(17) .
Fe1 C1 N1 Sn1 -70(10) .
Fe1 C2 N2 Sn2 113(22) .
Fe1 C3 N3 Sn1 170(8) 6_556
Fe1 C4 N4 Sn2 -39(11) 3_455
O1 N6 Fe1 C2 -120(22) .
O1 N6 Fe1 C1 -31(22) .
O1 N6 Fe1 C3 57(22) .
O1 N6 Fe1 C4 150(22) .
O1 N6 Fe1 C5 -11(31) .
N2 C2 Fe1 N6 51(22) .
N2 C2 Fe1 C1 -46(22) .
N2 C2 Fe1 C3 -107(22) .
N2 C2 Fe1 C4 149(22) .
N2 C2 Fe1 C5 -128(22) .
N1 C1 Fe1 N6 168(9) .
N1 C1 Fe1 C2 -98(9) .
N1 C1 Fe1 C3 76(9) .
N1 C1 Fe1 C4 -16(10) .
N1 C1 Fe1 C5 -11(9) .
N3 C3 Fe1 N6 -61(11) .
N3 C3 Fe1 C2 97(11) .
N3 C3 Fe1 C1 35(11) .
N3 C3 Fe1 C4 -159(11) .
N3 C3 Fe1 C5 118(11) .
N4 C4 Fe1 N6 145(9) .
N4 C4 Fe1 C2 51(9) .
N4 C4 Fe1 C1 -31(9) .
N4 C4 Fe1 C3 -122(9) .
N4 C4 Fe1 C5 -36(9) .
N5 C5 Fe1 N6 1(40) .
N5 C5 Fe1 C2 109(29) .
N5 C5 Fe1 C1 20(29) .
N5 C5 Fe1 C3 -68(29) .
N5 C5 Fe1 C4 -161(29) .
C21 C20 Sn1 C13 21.6(7) .
C21 C20 Sn1 C6 -157.0(6) .
C21 C20 Sn1 N1 -66.8(6) .
C21 C20 Sn1 N3 115.5(6) 6_656
C14 C13 Sn1 C20 -14.3(6) .
C14 C13 Sn1 C6 164.2(5) .
C14 C13 Sn1 N1 74.0(5) .
C14 C13 Sn1 N3 -106.1(5) 6_656
C7 C6 Sn1 C20 8.3(6) .
C7 C6 Sn1 C13 -170.4(4) .
C7 C6 Sn1 N1 -81.0(5) .
C7 C6 Sn1 N3 96.7(5) 6_656
C1 N1 Sn1 C20 -40(2) .
C1 N1 Sn1 C13 -166(2) .
C1 N1 Sn1 C6 74(2) .
C1 N1 Sn1 N3 17(6) 6_656
C35 C34 Sn2 C27 11.3(6) .
C35 C34 Sn2 C41 -176.4(4) .
C35 C34 Sn2 N4 -84.2(5) 3
C35 C34 Sn2 N2 93.0(5) .
C28 C27 Sn2 C34 -86.7(6) .
C28 C27 Sn2 C41 102.4(6) .
C28 C27 Sn2 N4 6.9(6) 3
C28 C27 Sn2 N2 -172.2(6) .
C42 C41 Sn2 C34 6.7(5) .
C42 C41 Sn2 C27 178.3(4) .
C42 C41 Sn2 N4 -84.9(4) 3
C42 C41 Sn2 N2 96.7(4) .
C2 N2 Sn2 C34 -63.0(19) .
C2 N2 Sn2 C27 57.6(19) .
C2 N2 Sn2 C41 -174.8(19) .
C2 N2 Sn2 N4 39(5) 3
