#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/67/2226752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226752
loop_
_publ_author_name
'Yu, Youzhu'
'Zhu, Chengchen'
'Huang, Jianping'
'Jia, Qingchao'
'Zhang, Nan'
_publ_section_title
;
 (Ferrocenecarboxylato-κO)triphenyltin(IV)
;
_journal_coeditor_code           ZQ2044
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m819
_journal_paper_doi               10.1107/S1600536810022488
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe Sn (C5 H5) (C6 H5)3 (C6 H4 O2)]'
_chemical_formula_sum            'C29 H24 Fe O2 Sn'
_chemical_formula_weight         579.02
_chemical_name_systematic
;
(Ferrocenecarboxylato-κO)triphenyltin(IV)
;
_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                98.0340(10)
_cell_angle_beta                 106.107(2)
_cell_angle_gamma                106.082(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1012(15)
_cell_length_b                   11.4066(18)
_cell_length_c                   11.6741(19)
_cell_measurement_reflns_used    3523
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.38
_cell_volume                     1207.1(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART-1000 CCD'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6299
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0548P)²+0.1113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                3539
_reflns_number_total             4182
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2044.cif
_cod_data_source_block           I
_cod_database_code               2226752
_cod_database_fobs_code          2226752
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn 0.15862(3) 0.36001(2) 0.13590(2) 0.03576(11) Uani d . 1 . .
Fe Fe -0.30164(6) 0.22737(5) 0.30190(5) 0.04190(15) Uani d . 1 . .
O O1 -0.0847(3) 0.1793(3) 0.0970(3) 0.0491(7) Uani d . 1 . .
O O2 -0.0337(3) 0.3838(2) 0.1496(3) 0.0443(6) Uani d . 1 . .
C C19 -0.1220(4) 0.2694(4) 0.1280(3) 0.0375(8) Uani d . 1 . .
C C1 0.1397(4) 0.2675(3) -0.0417(3) 0.0356(8) Uani d . 1 . .
C C7 0.2778(4) 0.5534(3) 0.1604(3) 0.0380(8) Uani d . 1 . .
C C20 -0.2642(4) 0.2547(4) 0.1441(3) 0.0413(9) Uani d . 1 . .
C C13 0.2359(4) 0.2953(4) 0.2959(3) 0.0396(8) Uani d . 1 . .
C C2 0.1279(4) 0.1420(4) -0.0740(4) 0.0453(9) Uani d . 1 . .
H H8 0.1325 0.0950 -0.0149 0.054 Uiso calc R 1 . .
C C6 0.1335(5) 0.3349(4) -0.1312(4) 0.0474(10) Uani d . 1 . .
H H9 0.1440 0.4195 -0.1109 0.057 Uiso calc R 1 . .
C C21 -0.3748(4) 0.1358(4) 0.1220(4) 0.0514(10) Uani d . 1 . .
H H10 -0.3720 0.0531 0.0889 0.062 Uiso calc R 1 . .
C C27 -0.3368(6) 0.1369(5) 0.4353(4) 0.0729(15) Uani d . 1 . .
H H11 -0.4274 0.0715 0.4278 0.087 Uiso calc R 1 . .
C C4 0.0994(5) 0.1542(4) -0.2809(4) 0.0559(11) Uani d . 1 . .
H H12 0.0840 0.1157 -0.3613 0.067 Uiso calc R 1 . .
C C17 0.2592(5) 0.1324(5) 0.4016(5) 0.0677(13) Uani d . 1 . .
H H13 0.2453 0.0479 0.3993 0.081 Uiso calc R 1 . .
C C23 -0.4528(5) 0.2901(5) 0.1981(5) 0.0666(14) Uani d . 1 . .
H H14 -0.5132 0.3318 0.2287 0.080 Uiso calc R 1 . .
C C3 0.1096(5) 0.0867(4) -0.1922(4) 0.0528(11) Uani d . 1 . .
H H15 0.1041 0.0033 -0.2122 0.063 Uiso calc R 1 . .
C C22 -0.4898(5) 0.1617(5) 0.1555(4) 0.0655(13) Uani d . 1 . .
H H16 -0.5803 0.0985 0.1515 0.079 Uiso calc R 1 . .
C C8 0.4041(4) 0.5854(4) 0.1286(4) 0.0533(11) Uani d . 1 . .
H H17 0.4362 0.5219 0.0999 0.064 Uiso calc R 1 . .
C C5 0.1118(5) 0.2781(4) -0.2511(4) 0.0589(11) Uani d . 1 . .
H H18 0.1057 0.3241 -0.3110 0.071 Uiso calc R 1 . .
C C18 0.2145(4) 0.1700(4) 0.2944(4) 0.0497(10) Uani d . 1 . .
H H19 0.1694 0.1104 0.2201 0.060 Uiso calc R 1 . .
C C24 -0.3112(5) 0.3517(4) 0.1938(5) 0.0584(12) Uani d . 1 . .
H H20 -0.2580 0.4421 0.2178 0.070 Uiso calc R 1 . .
C C12 0.2319(5) 0.6496(4) 0.2018(4) 0.0571(11) Uani d . 1 . .
H H21 0.1477 0.6314 0.2234 0.069 Uiso calc R 1 . .
C C10 0.4356(6) 0.8009(5) 0.1798(4) 0.0708(15) Uani d . 1 . .
H H22 0.4883 0.8841 0.1869 0.085 Uiso calc R 1 . .
C C14 0.3036(5) 0.3814(4) 0.4074(4) 0.0586(11) Uani d . 1 . .
H H23 0.3204 0.4664 0.4106 0.070 Uiso calc R 1 . .
C C16 0.3243(6) 0.2196(6) 0.5123(5) 0.0786(16) Uani d . 1 . .
H H24 0.3525 0.1939 0.5848 0.094 Uiso calc R 1 . .
C C28 -0.3050(7) 0.2640(5) 0.4773(5) 0.0752(15) Uani d . 1 . .
H H25 -0.3685 0.3039 0.5051 0.090 Uiso calc R 1 . .
C C25 -0.1146(6) 0.2310(8) 0.4244(5) 0.093(2) Uani d . 1 . .
H H26 -0.0200 0.2445 0.4119 0.111 Uiso calc R 1 . .
C C26 -0.2222(8) 0.1166(7) 0.4036(5) 0.0824(17) Uani d . 1 . .
H H27 -0.2176 0.0344 0.3709 0.099 Uiso calc R 1 . .
C C29 -0.1673(7) 0.3262(6) 0.4719(5) 0.0877(18) Uani d . 1 . .
H H28 -0.1155 0.4169 0.4972 0.105 Uiso calc R 1 . .
C C9 0.4823(5) 0.7075(5) 0.1385(4) 0.0656(13) Uani d . 1 . .
H H29 0.5666 0.7265 0.1171 0.079 Uiso calc R 1 . .
C C15 0.3470(6) 0.3421(6) 0.5152(4) 0.0793(16) Uani d . 1 . .
H H30 0.3921 0.4010 0.5899 0.095 Uiso calc R 1 . .
C C11 0.3109(7) 0.7730(4) 0.2113(5) 0.0798(16) Uani d . 1 . .
H H32 0.2795 0.8374 0.2391 0.096 Uiso calc R 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Sn C1 . . 114.16(12) ?
O2 Sn C13 . . 102.45(12) ?
C1 Sn C13 . . 122.73(14) ?
O2 Sn C7 . . 97.22(12) ?
C1 Sn C7 . . 106.57(14) ?
C13 Sn C7 . . 110.83(14) ?
C25 Fe C29 . . 41.9(3) ?
C25 Fe C26 . . 40.2(3) ?
C29 Fe C26 . . 68.2(3) ?
C25 Fe C20 . . 108.67(19) ?
C29 Fe C20 . . 124.7(2) ?
C26 Fe C20 . . 124.14(19) ?
C25 Fe C24 . . 123.3(3) ?
C29 Fe C24 . . 107.1(2) ?
C26 Fe C24 . . 159.9(2) ?
C20 Fe C24 . . 41.31(17) ?
C25 Fe C23 . . 159.7(3) ?
C29 Fe C23 . . 122.0(3) ?
C26 Fe C23 . . 158.1(3) ?
C20 Fe C23 . . 68.39(17) ?
C24 Fe C23 . . 41.12(17) ?
C25 Fe C21 . . 123.7(2) ?
C29 Fe C21 . . 161.7(2) ?
C26 Fe C21 . . 108.1(2) ?
C20 Fe C21 . . 41.33(15) ?
C24 Fe C21 . . 69.90(19) ?
C23 Fe C21 . . 68.3(2) ?
C25 Fe C22 . . 159.5(3) ?
C29 Fe C22 . . 156.5(3) ?
C26 Fe C22 . . 123.5(3) ?
C20 Fe C22 . . 68.30(16) ?
C24 Fe C22 . . 68.7(2) ?
C23 Fe C22 . . 39.8(2) ?
C21 Fe C22 . . 40.62(18) ?
C25 Fe C27 . . 67.4(2) ?
C29 Fe C27 . . 67.3(2) ?
C26 Fe C27 . . 39.5(2) ?
C20 Fe C27 . . 158.90(19) ?
C24 Fe C27 . . 158.5(2) ?
C23 Fe C27 . . 122.7(2) ?
C21 Fe C27 . . 122.1(2) ?
C22 Fe C27 . . 107.7(2) ?
C25 Fe C28 . . 68.5(2) ?
C29 Fe C28 . . 40.3(2) ?
C26 Fe C28 . . 67.0(2) ?
C20 Fe C28 . . 160.6(2) ?
C24 Fe C28 . . 122.9(2) ?
C23 Fe C28 . . 107.2(2) ?
C21 Fe C28 . . 156.5(2) ?
C22 Fe C28 . . 121.2(2) ?
C27 Fe C28 . . 39.5(2) ?
C19 O2 Sn . . 103.8(2) ?
O1 C19 O2 . . 120.4(3) ?
O1 C19 C20 . . 122.7(3) ?
O2 C19 C20 . . 116.9(3) ?
C6 C1 C2 . . 118.2(3) ?
C6 C1 Sn . . 117.9(3) ?
C2 C1 Sn . . 123.8(3) ?
C12 C7 C8 . . 117.8(4) ?
C12 C7 Sn . . 122.8(3) ?
C8 C7 Sn . . 119.3(3) ?
C24 C20 C21 . . 108.7(3) ?
C24 C20 C19 . . 127.0(4) ?
C21 C20 C19 . . 124.0(4) ?
C24 C20 Fe . . 69.4(2) ?
C21 C20 Fe . . 69.6(2) ?
C19 C20 Fe . . 122.6(2) ?
C14 C13 C18 . . 118.2(4) ?
C14 C13 Sn . . 118.6(3) ?
C18 C13 Sn . . 123.0(3) ?
C3 C2 C1 . . 120.7(4) ?
C3 C2 H8 . . 119.6 ?
C1 C2 H8 . . 119.6 ?
C1 C6 C5 . . 120.9(4) ?
C1 C6 H9 . . 119.5 ?
C5 C6 H9 . . 119.5 ?
C22 C21 C20 . . 106.5(4) ?
C22 C21 Fe . . 69.7(3) ?
C20 C21 Fe . . 69.0(2) ?
C22 C21 H10 . . 126.8 ?
C20 C21 H10 . . 126.8 ?
Fe C21 H10 . . 126.8 ?
C26 C27 C28 . . 109.2(6) ?
C26 C27 Fe . . 69.6(3) ?
C28 C27 Fe . . 70.3(3) ?
C26 C27 H11 . . 125.4 ?
C28 C27 H11 . . 125.4 ?
Fe C27 H11 . . 125.4 ?
C5 C4 C3 . . 120.0(4) ?
C5 C4 H12 . . 120.0 ?
C3 C4 H12 . . 120.0 ?
C16 C17 C18 . . 120.2(5) ?
C16 C17 H13 . . 119.9 ?
C18 C17 H13 . . 119.9 ?
C22 C23 C24 . . 109.4(4) ?
C22 C23 Fe . . 70.2(3) ?
C24 C23 Fe . . 69.3(2) ?
C22 C23 H14 . . 125.3 ?
C24 C23 H14 . . 125.3 ?
Fe C23 H14 . . 125.3 ?
C4 C3 C2 . . 120.3(4) ?
C4 C3 H15 . . 119.9 ?
C2 C3 H15 . . 119.9 ?
C23 C22 C21 . . 109.4(4) ?
C23 C22 Fe . . 70.0(3) ?
C21 C22 Fe . . 69.7(2) ?
C23 C22 H16 . . 125.3 ?
C21 C22 H16 . . 125.3 ?
Fe C22 H16 . . 125.3 ?
C9 C8 C7 . . 121.9(4) ?
C9 C8 H17 . . 119.0 ?
C7 C8 H17 . . 119.0 ?
C4 C5 C6 . . 119.8(4) ?
C4 C5 H18 . . 120.1 ?
C6 C5 H18 . . 120.1 ?
C17 C18 C13 . . 120.7(4) ?
C17 C18 H19 . . 119.7 ?
C13 C18 H19 . . 119.7 ?
C23 C24 C20 . . 106.0(4) ?
C23 C24 Fe . . 69.6(2) ?
C20 C24 Fe . . 69.3(2) ?
C23 C24 H20 . . 127.0 ?
C20 C24 H20 . . 127.0 ?
Fe C24 H20 . . 127.0 ?
C7 C12 C11 . . 120.1(5) ?
C7 C12 H21 . . 119.9 ?
C11 C12 H21 . . 119.9 ?
C9 C10 C11 . . 120.4(4) ?
C9 C10 H22 . . 119.8 ?
C11 C10 H22 . . 119.8 ?
C13 C14 C15 . . 120.5(5) ?
C13 C14 H23 . . 119.8 ?
C15 C14 H23 . . 119.8 ?
C15 C16 C17 . . 119.8(5) ?
C15 C16 H24 . . 120.1 ?
C17 C16 H24 . . 120.1 ?
C27 C28 C29 . . 108.2(5) ?
C27 C28 Fe . . 70.2(3) ?
C29 C28 Fe . . 69.0(3) ?
C27 C28 H25 . . 125.9 ?
C29 C28 H25 . . 125.9 ?
Fe C28 H25 . . 125.9 ?
C26 C25 C29 . . 106.5(5) ?
C26 C25 Fe . . 70.4(3) ?
C29 C25 Fe . . 69.3(3) ?
C26 C25 H26 . . 126.7 ?
C29 C25 H26 . . 126.7 ?
Fe C25 H26 . . 126.7 ?
C27 C26 C25 . . 109.2(5) ?
C27 C26 Fe . . 70.9(3) ?
C25 C26 Fe . . 69.5(3) ?
C27 C26 H27 . . 125.4 ?
C25 C26 H27 . . 125.4 ?
Fe C26 H27 . . 125.4 ?
C28 C29 C25 . . 106.9(6) ?
C28 C29 Fe . . 70.7(3) ?
C25 C29 Fe . . 68.8(3) ?
C28 C29 H28 . . 126.5 ?
C25 C29 H28 . . 126.5 ?
Fe C29 H28 . . 126.5 ?
C10 C9 C8 . . 119.4(5) ?
C10 C9 H29 . . 120.3 ?
C8 C9 H29 . . 120.3 ?
C16 C15 C14 . . 120.6(5) ?
C16 C15 H30 . . 119.7 ?
C14 C15 H30 . . 119.7 ?
C10 C11 C12 . . 120.3(5) ?
C10 C11 H32 . . 119.8 ?
C12 C11 H32 . . 119.8 ?
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
Sn O2 . 2.079(2) ?
Sn C1 . 2.123(3) ?
Sn C13 . 2.131(4) ?
Sn C7 . 2.136(4) ?
Fe C25 . 2.014(5) ?
Fe C29 . 2.021(5) ?
Fe C26 . 2.026(5) ?
Fe C20 . 2.029(4) ?
Fe C24 . 2.030(4) ?
Fe C23 . 2.033(4) ?
Fe C21 . 2.036(4) ?
Fe C22 . 2.036(5) ?
Fe C27 . 2.042(5) ?
Fe C28 . 2.043(5) ?
O1 C19 . 1.231(4) ?
O2 C19 . 1.304(4) ?
C19 C20 . 1.467(5) ?
C1 C6 . 1.378(5) ?
C1 C2 . 1.392(5) ?
C7 C12 . 1.382(6) ?
C7 C8 . 1.393(5) ?
C20 C24 . 1.431(6) ?
C20 C21 . 1.435(5) ?
C13 C14 . 1.380(5) ?
C13 C18 . 1.382(6) ?
C2 C3 . 1.373(6) ?
C2 H8 . 0.9300 ?
C6 C5 . 1.386(6) ?
C6 H9 . 0.9300 ?
C21 C22 . 1.414(6) ?
C21 H10 . 0.9800 ?
C27 C26 . 1.376(7) ?
C27 C28 . 1.379(7) ?
C27 H11 . 0.9800 ?
C4 C5 . 1.370(6) ?
C4 C3 . 1.372(6) ?
C4 H12 . 0.9300 ?
C17 C16 . 1.378(7) ?
C17 C18 . 1.378(6) ?
C17 H13 . 0.9300 ?
C23 C22 . 1.386(7) ?
C23 C24 . 1.427(6) ?
C23 H14 . 0.9800 ?
C3 H15 . 0.9300 ?
C22 H16 . 0.9800 ?
C8 C9 . 1.368(6) ?
C8 H17 . 0.9300 ?
C5 H18 . 0.9300 ?
C18 H19 . 0.9300 ?
C24 H20 . 0.9800 ?
C12 C11 . 1.384(7) ?
C12 H21 . 0.9300 ?
C10 C9 . 1.362(7) ?
C10 C11 . 1.374(7) ?
C10 H22 . 0.9300 ?
C14 C15 . 1.392(7) ?
C14 H23 . 0.9300 ?
C16 C15 . 1.345(8) ?
C16 H24 . 0.9300 ?
C28 C29 . 1.399(8) ?
C28 H25 . 0.9800 ?
C25 C26 . 1.387(9) ?
C25 C29 . 1.444(9) ?
C25 H26 . 0.9800 ?
C26 H27 . 0.9800 ?
C29 H28 . 0.9800 ?
C9 H29 . 0.9300 ?
C15 H30 . 0.9300 ?
C11 H32 . 0.9300 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 Sn O2 C19 . . . . 64.2(2) ?
C13 Sn O2 C19 . . . . -70.7(2) ?
C7 Sn O2 C19 . . . . 176.0(2) ?
Sn O2 C19 O1 . . . . -5.6(4) ?
Sn O2 C19 C20 . . . . 173.6(3) ?
O2 Sn C1 C6 . . . . 75.2(3) ?
C13 Sn C1 C6 . . . . -160.1(3) ?
C7 Sn C1 C6 . . . . -30.9(3) ?
O2 Sn C1 C2 . . . . -102.4(3) ?
C13 Sn C1 C2 . . . . 22.3(4) ?
C7 Sn C1 C2 . . . . 151.5(3) ?
O2 Sn C7 C12 . . . . 13.0(4) ?
C1 Sn C7 C12 . . . . 130.9(3) ?
C13 Sn C7 C12 . . . . -93.3(4) ?
O2 Sn C7 C8 . . . . -164.1(3) ?
C1 Sn C7 C8 . . . . -46.2(3) ?
C13 Sn C7 C8 . . . . 89.6(3) ?
O1 C19 C20 C24 . . . . 171.8(4) ?
O2 C19 C20 C24 . . . . -7.4(6) ?
O1 C19 C20 C21 . . . . -2.1(6) ?
O2 C19 C20 C21 . . . . 178.7(3) ?
O1 C19 C20 Fe . . . . 84.1(4) ?
O2 C19 C20 Fe . . . . -95.1(4) ?
C25 Fe C20 C24 . . . . -119.5(3) ?
C29 Fe C20 C24 . . . . -75.7(4) ?
C26 Fe C20 C24 . . . . -161.3(3) ?
C23 Fe C20 C24 . . . . 39.0(3) ?
C21 Fe C20 C24 . . . . 120.4(3) ?
C22 Fe C20 C24 . . . . 82.0(3) ?
C27 Fe C20 C24 . . . . 164.9(5) ?
C28 Fe C20 C24 . . . . -41.3(7) ?
C25 Fe C20 C21 . . . . 120.1(3) ?
C29 Fe C20 C21 . . . . 164.0(3) ?
C26 Fe C20 C21 . . . . 78.3(4) ?
C24 Fe C20 C21 . . . . -120.4(3) ?
C23 Fe C20 C21 . . . . -81.3(3) ?
C22 Fe C20 C21 . . . . -38.3(3) ?
C27 Fe C20 C21 . . . . 44.5(6) ?
C28 Fe C20 C21 . . . . -161.6(6) ?
C25 Fe C20 C19 . . . . 2.0(4) ?
C29 Fe C20 C19 . . . . 45.9(4) ?
C26 Fe C20 C19 . . . . -39.8(4) ?
C24 Fe C20 C19 . . . . 121.6(4) ?
C23 Fe C20 C19 . . . . 160.6(4) ?
C21 Fe C20 C19 . . . . -118.1(4) ?
C22 Fe C20 C19 . . . . -156.4(4) ?
C27 Fe C20 C19 . . . . -73.5(7) ?
C28 Fe C20 C19 . . . . 80.3(7) ?
O2 Sn C13 C14 . . . . -77.8(3) ?
C1 Sn C13 C14 . . . . 152.4(3) ?
C7 Sn C13 C14 . . . . 25.0(3) ?
O2 Sn C13 C18 . . . . 98.6(3) ?
C1 Sn C13 C18 . . . . -31.2(4) ?
C7 Sn C13 C18 . . . . -158.6(3) ?
C6 C1 C2 C3 . . . . -0.4(6) ?
Sn C1 C2 C3 . . . . 177.1(3) ?
C2 C1 C6 C5 . . . . 1.9(6) ?
Sn C1 C6 C5 . . . . -175.9(3) ?
C24 C20 C21 C22 . . . . 1.4(5) ?
C19 C20 C21 C22 . . . . 176.3(4) ?
Fe C20 C21 C22 . . . . 59.9(3) ?
C24 C20 C21 Fe . . . . -58.5(3) ?
C19 C20 C21 Fe . . . . 116.3(3) ?
C25 Fe C21 C22 . . . . 162.3(4) ?
C29 Fe C21 C22 . . . . -164.1(7) ?
C26 Fe C21 C22 . . . . 120.8(3) ?
C20 Fe C21 C22 . . . . -117.7(4) ?
C24 Fe C21 C22 . . . . -80.4(3) ?
C23 Fe C21 C22 . . . . -36.3(3) ?
C27 Fe C21 C22 . . . . 79.6(4) ?
C28 Fe C21 C22 . . . . 47.0(6) ?
C25 Fe C21 C20 . . . . -79.9(4) ?
C29 Fe C21 C20 . . . . -46.3(8) ?
C26 Fe C21 C20 . . . . -121.5(3) ?
C24 Fe C21 C20 . . . . 37.3(2) ?
C23 Fe C21 C20 . . . . 81.5(3) ?
C22 Fe C21 C20 . . . . 117.7(4) ?
C27 Fe C21 C20 . . . . -162.7(3) ?
C28 Fe C21 C20 . . . . 164.8(5) ?
C25 Fe C27 C26 . . . . -37.2(4) ?
C29 Fe C27 C26 . . . . -82.8(4) ?
C20 Fe C27 C26 . . . . 46.3(7) ?
C24 Fe C27 C26 . . . . -161.7(6) ?
C23 Fe C27 C26 . . . . 162.8(4) ?
C21 Fe C27 C26 . . . . 79.4(4) ?
C22 Fe C27 C26 . . . . 121.6(4) ?
C28 Fe C27 C26 . . . . -120.4(6) ?
C25 Fe C27 C28 . . . . 83.2(4) ?
C29 Fe C27 C28 . . . . 37.6(4) ?
C26 Fe C27 C28 . . . . 120.4(6) ?
C20 Fe C27 C28 . . . . 166.6(5) ?
C24 Fe C27 C28 . . . . -41.3(8) ?
C23 Fe C27 C28 . . . . -76.8(4) ?
C21 Fe C27 C28 . . . . -160.2(3) ?
C22 Fe C27 C28 . . . . -118.0(4) ?
C25 Fe C23 C22 . . . . 167.1(5) ?
C29 Fe C23 C22 . . . . -160.0(3) ?
C26 Fe C23 C22 . . . . -47.7(7) ?
C20 Fe C23 C22 . . . . 81.6(3) ?
C24 Fe C23 C22 . . . . 120.8(4) ?
C21 Fe C23 C22 . . . . 37.0(3) ?
C27 Fe C23 C22 . . . . -78.1(4) ?
C28 Fe C23 C22 . . . . -118.5(3) ?
C25 Fe C23 C24 . . . . 46.3(7) ?
C29 Fe C23 C24 . . . . 79.2(4) ?
C26 Fe C23 C24 . . . . -168.5(5) ?
C20 Fe C23 C24 . . . . -39.2(3) ?
C21 Fe C23 C24 . . . . -83.8(3) ?
C22 Fe C23 C24 . . . . -120.8(4) ?
C27 Fe C23 C24 . . . . 161.1(3) ?
C28 Fe C23 C24 . . . . 120.7(3) ?
C5 C4 C3 C2 . . . . 2.0(7) ?
C1 C2 C3 C4 . . . . -1.5(6) ?
C24 C23 C22 C21 . . . . -0.3(6) ?
Fe C23 C22 C21 . . . . -58.6(3) ?
C24 C23 C22 Fe . . . . 58.4(3) ?
C20 C21 C22 C23 . . . . -0.7(5) ?
Fe C21 C22 C23 . . . . 58.8(3) ?
C20 C21 C22 Fe . . . . -59.5(3) ?
C25 Fe C22 C23 . . . . -167.2(6) ?
C29 Fe C22 C23 . . . . 46.7(7) ?
C26 Fe C22 C23 . . . . 160.7(3) ?
C20 Fe C22 C23 . . . . -81.9(3) ?
C24 Fe C22 C23 . . . . -37.3(3) ?
C21 Fe C22 C23 . . . . -120.8(4) ?
C27 Fe C22 C23 . . . . 120.2(3) ?
C28 Fe C22 C23 . . . . 79.2(3) ?
C25 Fe C22 C21 . . . . -46.4(7) ?
C29 Fe C22 C21 . . . . 167.5(5) ?
C26 Fe C22 C21 . . . . -78.5(3) ?
C20 Fe C22 C21 . . . . 39.0(3) ?
C24 Fe C22 C21 . . . . 83.5(3) ?
C23 Fe C22 C21 . . . . 120.8(4) ?
C27 Fe C22 C21 . . . . -119.0(3) ?
C28 Fe C22 C21 . . . . -160.0(3) ?
C12 C7 C8 C9 . . . . 0.6(6) ?
Sn C7 C8 C9 . . . . 177.8(3) ?
C3 C4 C5 C6 . . . . -0.5(7) ?
C1 C6 C5 C4 . . . . -1.4(7) ?
C16 C17 C18 C13 . . . . 0.9(7) ?
C14 C13 C18 C17 . . . . 0.3(6) ?
Sn C13 C18 C17 . . . . -176.2(3) ?
C22 C23 C24 C20 . . . . 1.1(5) ?
Fe C23 C24 C20 . . . . 60.1(3) ?
C22 C23 C24 Fe . . . . -58.9(3) ?
C21 C20 C24 C23 . . . . -1.6(5) ?
C19 C20 C24 C23 . . . . -176.2(4) ?
Fe C20 C24 C23 . . . . -60.2(3) ?
C21 C20 C24 Fe . . . . 58.7(3) ?
C19 C20 C24 Fe . . . . -116.0(4) ?
C25 Fe C24 C23 . . . . -162.5(4) ?
C29 Fe C24 C23 . . . . -119.3(4) ?
C26 Fe C24 C23 . . . . 167.6(6) ?
C20 Fe C24 C23 . . . . 117.1(4) ?
C21 Fe C24 C23 . . . . 79.7(3) ?
C22 Fe C24 C23 . . . . 36.2(3) ?
C27 Fe C24 C23 . . . . -48.1(7) ?
C28 Fe C24 C23 . . . . -78.1(4) ?
C25 Fe C24 C20 . . . . 80.4(3) ?
C29 Fe C24 C20 . . . . 123.6(3) ?
C26 Fe C24 C20 . . . . 50.5(8) ?
C23 Fe C24 C20 . . . . -117.1(4) ?
C21 Fe C24 C20 . . . . -37.4(2) ?
C22 Fe C24 C20 . . . . -80.9(3) ?
C27 Fe C24 C20 . . . . -165.2(5) ?
C28 Fe C24 C20 . . . . 164.8(3) ?
C8 C7 C12 C11 . . . . -0.3(6) ?
Sn C7 C12 C11 . . . . -177.5(4) ?
C18 C13 C14 C15 . . . . -0.9(6) ?
Sn C13 C14 C15 . . . . 175.7(4) ?
C18 C17 C16 C15 . . . . -1.4(8) ?
C26 C27 C28 C29 . . . . 0.2(6) ?
Fe C27 C28 C29 . . . . -58.7(4) ?
C26 C27 C28 Fe . . . . 58.9(4) ?
C25 Fe C28 C27 . . . . -80.1(4) ?
C29 Fe C28 C27 . . . . -119.6(5) ?
C26 Fe C28 C27 . . . . -36.6(4) ?
C20 Fe C28 C27 . . . . -165.5(5) ?
C24 Fe C28 C27 . . . . 163.2(3) ?
C23 Fe C28 C27 . . . . 120.9(4) ?
C21 Fe C28 C27 . . . . 45.9(7) ?
C22 Fe C28 C27 . . . . 79.7(4) ?
C25 Fe C28 C29 . . . . 39.4(4) ?
C26 Fe C28 C29 . . . . 82.9(4) ?
C20 Fe C28 C29 . . . . -46.0(8) ?
C24 Fe C28 C29 . . . . -77.2(4) ?
C23 Fe C28 C29 . . . . -119.5(4) ?
C21 Fe C28 C29 . . . . 165.5(5) ?
C22 Fe C28 C29 . . . . -160.7(4) ?
C27 Fe C28 C29 . . . . 119.6(5) ?
C29 Fe C25 C26 . . . . 117.2(5) ?
C20 Fe C25 C26 . . . . -121.2(3) ?
C24 Fe C25 C26 . . . . -164.6(3) ?
C23 Fe C25 C26 . . . . 160.8(5) ?
C21 Fe C25 C26 . . . . -77.9(3) ?
C22 Fe C25 C26 . . . . -43.4(7) ?
C27 Fe C25 C26 . . . . 36.6(3) ?
C28 Fe C25 C26 . . . . 79.3(3) ?
C26 Fe C25 C29 . . . . -117.2(5) ?
C20 Fe C25 C29 . . . . 121.6(3) ?
C24 Fe C25 C29 . . . . 78.2(4) ?
C23 Fe C25 C29 . . . . 43.5(7) ?
C21 Fe C25 C29 . . . . 164.9(3) ?
C22 Fe C25 C29 . . . . -160.6(5) ?
C27 Fe C25 C29 . . . . -80.6(4) ?
C28 Fe C25 C29 . . . . -37.9(4) ?
C28 C27 C26 C25 . . . . -0.3(6) ?
Fe C27 C26 C25 . . . . 59.1(4) ?
C28 C27 C26 Fe . . . . -59.3(4) ?
C29 C25 C26 C27 . . . . 0.2(6) ?
Fe C25 C26 C27 . . . . -59.9(4) ?
C29 C25 C26 Fe . . . . 60.2(4) ?
C25 Fe C26 C27 . . . . 120.1(5) ?
C29 Fe C26 C27 . . . . 80.3(4) ?
C20 Fe C26 C27 . . . . -161.7(3) ?
C24 Fe C26 C27 . . . . 160.4(6) ?
C23 Fe C26 C27 . . . . -42.0(8) ?
C21 Fe C26 C27 . . . . -118.8(4) ?
C22 Fe C26 C27 . . . . -76.7(4) ?
C28 Fe C26 C27 . . . . 36.6(3) ?
C29 Fe C26 C25 . . . . -39.8(3) ?
C20 Fe C26 C25 . . . . 78.2(4) ?
C24 Fe C26 C25 . . . . 40.3(8) ?
C23 Fe C26 C25 . . . . -162.1(6) ?
C21 Fe C26 C25 . . . . 121.1(3) ?
C22 Fe C26 C25 . . . . 163.3(3) ?
C27 Fe C26 C25 . . . . -120.1(5) ?
C28 Fe C26 C25 . . . . -83.5(4) ?
C27 C28 C29 C25 . . . . -0.1(6) ?
Fe C28 C29 C25 . . . . -59.5(4) ?
C27 C28 C29 Fe . . . . 59.5(4) ?
C26 C25 C29 C28 . . . . -0.1(6) ?
Fe C25 C29 C28 . . . . 60.8(4) ?
C26 C25 C29 Fe . . . . -60.9(3) ?
C25 Fe C29 C28 . . . . -117.8(6) ?
C26 Fe C29 C28 . . . . -79.7(4) ?
C20 Fe C29 C28 . . . . 163.1(3) ?
C24 Fe C29 C28 . . . . 121.1(4) ?
C23 Fe C29 C28 . . . . 78.6(4) ?
C21 Fe C29 C28 . . . . -161.4(6) ?
C22 Fe C29 C28 . . . . 45.3(8) ?
C27 Fe C29 C28 . . . . -36.8(4) ?
C26 Fe C29 C25 . . . . 38.1(3) ?
C20 Fe C29 C25 . . . . -79.1(4) ?
C24 Fe C29 C25 . . . . -121.1(4) ?
C23 Fe C29 C25 . . . . -163.6(4) ?
C21 Fe C29 C25 . . . . -43.6(9) ?
C22 Fe C29 C25 . . . . 163.1(5) ?
C27 Fe C29 C25 . . . . 81.0(4) ?
C28 Fe C29 C25 . . . . 117.8(6) ?
C11 C10 C9 C8 . . . . -0.1(7) ?
C7 C8 C9 C10 . . . . -0.4(7) ?
C17 C16 C15 C14 . . . . 0.8(9) ?
C13 C14 C15 C16 . . . . 0.3(8) ?
C9 C10 C11 C12 . . . . 0.3(8) ?
C7 C12 C11 C10 . . . . -0.1(7) ?
