#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/90/2229075.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_2229075
loop_
_publ_author_name
'Vafaee, Marzieh'
'Amini, Mostafa M.'
'Ng, Seik Weng'
_publ_section_title
;
 Methyl(phenyl)bis(quinoline-2-carboxylato-κ²N,O)tin(IV)
 monohydrate
;
_journal_coeditor_code           HG2770
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m156
_journal_page_last               m157
_journal_paper_doi               10.1107/S1600536810054437
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C H3) (C6 H5) (C10 H6 N O2)2], H2 O'
_chemical_formula_moiety         'C27 H20 N2 O4 Sn, H2 O'
_chemical_formula_sum            'C27 H22 N2 O5 Sn'
_chemical_formula_weight         573.16
_chemical_name_systematic
;
Methyl(phenyl)bis(quinoline-2-carboxylato-κ²N,O)tin(IV)
monohydrate
;
_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                103.8670(6)
_cell_angle_beta                 95.3560(7)
_cell_angle_gamma                99.0625(7)
_cell_formula_units_Z            4
_cell_length_a                   10.1645(5)
_cell_length_b                   13.9747(6)
_cell_length_c                   17.0047(8)
_cell_measurement_reflns_used    3873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     2294.02(18)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13450
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.8456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.751
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                8760
_reflns_number_total             11013
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2770.cif
_cod_data_source_block           I
_cod_original_cell_volume        2294.0(2)
_cod_database_code               2229075
_cod_database_fobs_code          2229075
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 Sn1 0.41077(2) 0.201996(17) 0.167572(14) 0.01248(7) Uani d . 1 . .
Sn Sn2 0.86475(2) 0.207815(17) 0.668056(14) 0.01286(7) Uani d . 1 . .
O O1 0.2924(2) 0.15333(18) 0.24844(14) 0.0156(5) Uani d . 1 . .
O O2 0.2587(3) 0.0812(2) 0.34970(16) 0.0226(6) Uani d . 1 . .
O O3 0.2166(2) 0.21193(19) 0.12076(15) 0.0180(5) Uani d . 1 . .
O O4 0.0655(2) 0.24855(19) 0.03525(15) 0.0198(6) Uani d . 1 . .
O O5 0.7572(2) 0.14924(18) 0.74893(14) 0.0160(5) Uani d . 1 . .
O O6 0.7364(3) 0.0812(2) 0.85284(15) 0.0222(6) Uani d . 1 . .
O O7 0.6652(2) 0.20711(19) 0.62455(15) 0.0172(5) Uani d . 1 . .
O O8 0.5004(2) 0.24978(19) 0.55227(15) 0.0199(5) Uani d . 1 . .
O O1W 0.2494(3) 0.1263(2) 0.52532(17) 0.0306(7) Uani d . 1 . .
H H1W1 0.2399 0.1075 0.4740 0.046 Uiso d R 1 . .
H H1W2 0.3242 0.1652 0.5414 0.046 Uiso d R 1 . .
O O2W -0.1866(3) 0.1123(2) 0.02681(16) 0.0253(6) Uani d . 1 . .
H H2W1 -0.1125 0.1520 0.0349 0.038 Uiso d R 1 . .
H H2W2 -0.2168 0.0989 -0.0231 0.038 Uiso d R 1 . .
N N1 0.5542(3) 0.1471(2) 0.26831(16) 0.0126(6) Uani d . 1 . .
N N2 0.4156(3) 0.2811(2) 0.04111(17) 0.0133(6) Uani d . 1 . .
N N3 1.0246(3) 0.1538(2) 0.76648(17) 0.0127(6) Uani d . 1 . .
N N4 0.8479(3) 0.2890(2) 0.54278(17) 0.0152(6) Uani d . 1 . .
C C1 0.4553(4) 0.0806(3) 0.0820(2) 0.0170(7) Uani d . 1 . .
H H1A 0.4042 0.0737 0.0285 0.026 Uiso calc R 1 . .
H H1B 0.4307 0.0190 0.0995 0.026 Uiso calc R 1 . .
H H1C 0.5517 0.0922 0.0780 0.026 Uiso calc R 1 . .
C C2 0.4859(3) 0.3512(3) 0.2381(2) 0.0142(7) Uani d . 1 . .
C C3 0.4313(4) 0.3852(3) 0.3102(2) 0.0190(8) Uani d . 1 . .
H H3 0.3638 0.3414 0.3262 0.023 Uiso calc R 1 . .
C C4 0.4761(4) 0.4835(3) 0.3588(2) 0.0207(8) Uani d . 1 . .
H H4 0.4381 0.5061 0.4074 0.025 Uiso calc R 1 . .
C C5 0.5747(4) 0.5474(3) 0.3366(2) 0.0226(8) Uani d . 1 . .
H H5 0.6022 0.6147 0.3686 0.027 Uiso calc R 1 . .
C C6 0.6333(4) 0.5135(3) 0.2678(2) 0.0247(9) Uani d . 1 . .
H H6 0.7050 0.5567 0.2546 0.030 Uiso calc R 1 . .
C C7 0.5895(4) 0.4180(3) 0.2180(2) 0.0219(8) Uani d . 1 . .
H H7 0.6291 0.3967 0.1699 0.026 Uiso calc R 1 . .
C C8 0.3337(3) 0.1119(3) 0.3054(2) 0.0146(7) Uani d . 1 . .
C C9 0.4796(3) 0.1039(2) 0.3154(2) 0.0141(7) Uani d . 1 . .
C C10 0.5301(4) 0.0553(3) 0.3709(2) 0.0179(7) Uani d . 1 . .
H H10 0.4718 0.0247 0.4020 0.021 Uiso calc R 1 . .
C C11 0.6637(4) 0.0521(3) 0.3800(2) 0.0174(7) Uani d . 1 . .
H H11 0.6994 0.0179 0.4166 0.021 Uiso calc R 1 . .
C C12 0.7490(3) 0.1006(3) 0.3340(2) 0.0149(7) Uani d . 1 . .
C C13 0.8910(4) 0.1051(3) 0.3419(2) 0.0190(8) Uani d . 1 . .
H H13 0.9328 0.0773 0.3813 0.023 Uiso calc R 1 . .
C C14 0.9666(4) 0.1483(3) 0.2940(2) 0.0202(8) Uani d . 1 . .
H H14 1.0606 0.1489 0.2988 0.024 Uiso calc R 1 . .
C C15 0.9072(4) 0.1927(3) 0.2371(2) 0.0203(8) Uani d . 1 . .
H H15 0.9620 0.2229 0.2041 0.024 Uiso calc R 1 . .
C C16 0.7725(4) 0.1931(3) 0.2284(2) 0.0180(7) Uani d . 1 . .
H H16 0.7340 0.2239 0.1901 0.022 Uiso calc R 1 . .
C C17 0.6905(3) 0.1472(2) 0.2772(2) 0.0143(7) Uani d . 1 . .
C C18 0.1825(4) 0.2494(3) 0.0607(2) 0.0158(7) Uani d . 1 . .
C C19 0.2928(3) 0.2959(3) 0.0211(2) 0.0155(7) Uani d . 1 . .
C C20 0.2613(4) 0.3494(3) -0.0358(2) 0.0189(8) Uani d . 1 . .
H H20 0.1719 0.3595 -0.0471 0.023 Uiso calc R 1 . .
C C21 0.3605(4) 0.3867(3) -0.0745(2) 0.0212(8) Uani d . 1 . .
H H21 0.3412 0.4244 -0.1124 0.025 Uiso calc R 1 . .
C C22 0.4925(4) 0.3695(3) -0.0584(2) 0.0166(7) Uani d . 1 . .
C C23 0.6027(4) 0.4037(3) -0.0975(2) 0.0217(8) Uani d . 1 . .
H H23 0.5897 0.4434 -0.1347 0.026 Uiso calc R 1 . .
C C24 0.7252(4) 0.3804(3) -0.0822(2) 0.0216(8) Uani d . 1 . .
H H24 0.7969 0.4026 -0.1095 0.026 Uiso calc R 1 . .
C C25 0.7464(4) 0.3223(3) -0.0252(2) 0.0206(8) Uani d . 1 . .
H H25 0.8326 0.3062 -0.0147 0.025 Uiso calc R 1 . .
C C26 0.6448(4) 0.2897(3) 0.0145(2) 0.0190(8) Uani d . 1 . .
H H26 0.6603 0.2508 0.0520 0.023 Uiso calc R 1 . .
C C27 0.5161(4) 0.3138(2) -0.0002(2) 0.0152(7) Uani d . 1 . .
C C28 0.9242(4) 0.0934(2) 0.5824(2) 0.0152(7) Uani d . 1 . .
H H28A 0.8668 0.0798 0.5299 0.023 Uiso calc R 1 . .
H H28B 0.9157 0.0325 0.6019 0.023 Uiso calc R 1 . .
H H28C 1.0181 0.1145 0.5754 0.023 Uiso calc R 1 . .
C C29 0.9229(4) 0.3589(3) 0.7386(2) 0.0145(7) Uani d . 1 . .
C C30 1.0373(4) 0.3907(3) 0.7967(2) 0.0206(8) Uani d . 1 . .
H H30 1.0942 0.3445 0.8033 0.025 Uiso calc R 1 . .
C C31 1.0698(4) 0.4887(3) 0.8452(2) 0.0237(9) Uani d . 1 . .
H H31 1.1490 0.5093 0.8840 0.028 Uiso calc R 1 . .
C C32 0.9867(4) 0.5561(3) 0.8369(2) 0.0219(8) Uani d . 1 . .
H H32 1.0087 0.6231 0.8701 0.026 Uiso calc R 1 . .
C C33 0.8723(4) 0.5264(3) 0.7808(2) 0.0205(8) Uani d . 1 . .
H H33 0.8149 0.5726 0.7755 0.025 Uiso calc R 1 . .
C C34 0.8404(4) 0.4280(3) 0.7314(2) 0.0189(8) Uani d . 1 . .
H H34 0.7615 0.4080 0.6924 0.023 Uiso calc R 1 . .
C C35 0.8066(4) 0.1124(3) 0.8058(2) 0.0158(7) Uani d . 1 . .
C C36 0.9541(3) 0.1074(2) 0.8130(2) 0.0130(7) Uani d . 1 . .
C C37 1.0090(4) 0.0569(3) 0.8658(2) 0.0158(7) Uani d . 1 . .
H H37 0.9527 0.0230 0.8961 0.019 Uiso calc R 1 . .
C C38 1.1431(4) 0.0562(3) 0.8737(2) 0.0160(7) Uani d . 1 . .
H H38 1.1821 0.0227 0.9097 0.019 Uiso calc R 1 . .
C C39 1.2237(4) 0.1072(3) 0.8266(2) 0.0144(7) Uani d . 1 . .
C C40 1.3655(4) 0.1122(3) 0.8324(2) 0.0172(7) Uani d . 1 . .
H H40 1.4097 0.0838 0.8704 0.021 Uiso calc R 1 . .
C C41 1.4375(3) 0.1576(3) 0.7837(2) 0.0175(7) Uani d . 1 . .
H H41 1.5314 0.1582 0.7862 0.021 Uiso calc R 1 . .
C C42 1.3746(3) 0.2036(3) 0.7296(2) 0.0183(8) Uani d . 1 . .
H H42 1.4271 0.2362 0.6969 0.022 Uiso calc R 1 . .
C C43 1.2386(3) 0.2024(3) 0.7232(2) 0.0148(7) Uani d . 1 . .
H H43 1.1973 0.2334 0.6860 0.018 Uiso calc R 1 . .
C C44 1.1604(3) 0.1547(2) 0.7724(2) 0.0126(7) Uani d . 1 . .
C C45 0.6194(4) 0.2467(3) 0.5688(2) 0.0169(7) Uani d . 1 . .
C C46 0.7199(3) 0.2916(3) 0.5223(2) 0.0154(7) Uani d . 1 . .
C C47 0.6736(4) 0.3338(3) 0.4599(2) 0.0176(7) Uani d . 1 . .
H H47 0.5805 0.3335 0.4476 0.021 Uiso calc R 1 . .
C C48 0.7653(4) 0.3754(3) 0.4173(2) 0.0183(8) Uani d . 1 . .
H H48 0.7367 0.4054 0.3758 0.022 Uiso calc R 1 . .
C C49 0.9024(4) 0.3727(3) 0.4362(2) 0.0167(7) Uani d . 1 . .
C C50 1.0024(4) 0.4138(3) 0.3954(2) 0.0205(8) Uani d . 1 . .
H H50 0.9780 0.4460 0.3544 0.025 Uiso calc R 1 . .
C C51 1.1345(4) 0.4080(3) 0.4141(2) 0.0210(8) Uani d . 1 . .
H H51 1.2011 0.4353 0.3858 0.025 Uiso calc R 1 . .
C C52 1.1709(4) 0.3611(3) 0.4756(2) 0.0213(8) Uani d . 1 . .
H H52 1.2624 0.3568 0.4882 0.026 Uiso calc R 1 . .
C C53 1.0764(4) 0.3216(3) 0.5173(2) 0.0215(8) Uani d . 1 . .
H H53 1.1024 0.2898 0.5582 0.026 Uiso calc R 1 . .
C C54 0.9403(3) 0.3284(3) 0.4993(2) 0.0142(7) Uani d . 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'
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'
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
O1 Sn1 C1 . . 111.11(12) ?
O1 Sn1 O3 . . 76.84(9) ?
C1 Sn1 O3 . . 103.41(12) ?
O1 Sn1 C2 . . 98.68(11) ?
C1 Sn1 C2 . . 144.50(10) yes
O3 Sn1 C2 . . 101.75(11) ?
O1 Sn1 N1 . . 71.06(9) ?
C1 Sn1 N1 . . 84.82(11) ?
O3 Sn1 N1 . . 147.65(9) ?
C2 Sn1 N1 . . 87.16(11) ?
O1 Sn1 N2 . . 145.43(9) ?
C1 Sn1 N2 . . 81.50(11) ?
O3 Sn1 N2 . . 68.83(9) ?
C2 Sn1 N2 . . 84.72(11) ?
N1 Sn1 N2 . . 143.44(9) ?
O5 Sn2 O7 . . 76.83(9) ?
O5 Sn2 C28 . . 110.72(12) ?
O7 Sn2 C28 . . 105.40(12) ?
O5 Sn2 C29 . . 99.13(11) ?
O7 Sn2 C29 . . 100.21(12) ?
C28 Sn2 C29 . . 144.20(10) yes
O5 Sn2 N3 . . 70.49(9) ?
O7 Sn2 N3 . . 146.93(9) ?
C28 Sn2 N3 . . 82.07(11) ?
C29 Sn2 N3 . . 89.99(11) ?
O5 Sn2 N4 . . 144.85(9) ?
O7 Sn2 N4 . . 68.19(9) ?
C28 Sn2 N4 . . 82.64(11) ?
C29 Sn2 N4 . . 84.11(11) ?
N3 Sn2 N4 . . 144.65(9) ?
C8 O1 Sn1 . . 125.0(2) ?
C18 O3 Sn1 . . 127.6(2) ?
C35 O5 Sn2 . . 125.8(2) ?
C45 O7 Sn2 . . 129.0(2) ?
H1W1 O1W H1W2 . . 108.1 ?
H2W1 O2W H2W2 . . 108.2 ?
C9 N1 C17 . . 118.2(3) ?
C9 N1 Sn1 . . 110.9(2) ?
C17 N1 Sn1 . . 130.6(2) ?
C19 N2 C27 . . 118.3(3) ?
C19 N2 Sn1 . . 107.7(2) ?
C27 N2 Sn1 . . 133.8(2) ?
C36 N3 C44 . . 118.1(3) ?
C36 N3 Sn2 . . 109.4(2) ?
C44 N3 Sn2 . . 132.1(2) ?
C46 N4 C54 . . 117.6(3) ?
C46 N4 Sn2 . . 108.1(2) ?
C54 N4 Sn2 . . 134.3(2) ?
Sn1 C1 H1A . . 109.5 ?
Sn1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
Sn1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C2 C7 . . 117.9(3) ?
C3 C2 Sn1 . . 117.8(3) ?
C7 C2 Sn1 . . 124.2(2) ?
C4 C3 C2 . . 120.3(4) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
C5 C4 C3 . . 120.4(3) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 C6 . . 119.9(3) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C7 C6 C5 . . 121.0(4) ?
C7 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
C6 C7 C2 . . 120.5(3) ?
C6 C7 H7 . . 119.8 ?
C2 C7 H7 . . 119.8 ?
O2 C8 O1 . . 122.5(3) ?
O2 C8 C9 . . 120.2(3) ?
O1 C8 C9 . . 117.3(3) ?
N1 C9 C10 . . 124.0(3) ?
N1 C9 C8 . . 115.0(3) ?
C10 C9 C8 . . 121.0(3) ?
C11 C10 C9 . . 119.4(3) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C10 C11 C12 . . 119.0(3) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C11 C12 C17 . . 118.6(3) ?
C11 C12 C13 . . 123.2(3) ?
C17 C12 C13 . . 118.2(3) ?
C14 C13 C12 . . 120.7(3) ?
C14 C13 H13 . . 119.6 ?
C12 C13 H13 . . 119.6 ?
C13 C14 C15 . . 120.5(3) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C16 C15 C14 . . 121.4(4) ?
C16 C15 H15 . . 119.3 ?
C14 C15 H15 . . 119.3 ?
C15 C16 C17 . . 119.3(3) ?
C15 C16 H16 . . 120.3 ?
C17 C16 H16 . . 120.3 ?
N1 C17 C16 . . 119.5(3) ?
N1 C17 C12 . . 120.6(3) ?
C16 C17 C12 . . 119.8(3) ?
O4 C18 O3 . . 123.2(3) ?
O4 C18 C19 . . 118.9(3) ?
O3 C18 C19 . . 117.9(3) ?
N2 C19 C20 . . 123.7(3) ?
N2 C19 C18 . . 116.9(3) ?
C20 C19 C18 . . 119.4(3) ?
C21 C20 C19 . . 119.0(3) ?
C21 C20 H20 . . 120.5 ?
C19 C20 H20 . . 120.5 ?
C20 C21 C22 . . 120.0(3) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C21 C22 C27 . . 117.6(3) ?
C21 C22 C23 . . 124.0(3) ?
C27 C22 C23 . . 118.4(3) ?
C24 C23 C22 . . 121.1(3) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C23 C24 C25 . . 119.9(3) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C26 C25 C24 . . 121.0(3) ?
C26 C25 H25 . . 119.5 ?
C24 C25 H25 . . 119.5 ?
C25 C26 C27 . . 120.1(3) ?
C25 C26 H26 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
N2 C27 C26 . . 119.1(3) ?
N2 C27 C22 . . 121.3(3) ?
C26 C27 C22 . . 119.6(3) ?
Sn2 C28 H28A . . 109.5 ?
Sn2 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
Sn2 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C34 . . 118.0(3) ?
C30 C29 Sn2 . . 122.1(3) ?
C34 C29 Sn2 . . 119.8(3) ?
C31 C30 C29 . . 121.2(3) ?
C31 C30 H30 . . 119.4 ?
C29 C30 H30 . . 119.4 ?
C32 C31 C30 . . 119.9(4) ?
C32 C31 H31 . . 120.1 ?
C30 C31 H31 . . 120.1 ?
C33 C32 C31 . . 120.1(3) ?
C33 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C32 C33 C34 . . 120.0(3) ?
C32 C33 H33 . . 120.0 ?
C34 C33 H33 . . 120.0 ?
C29 C34 C33 . . 120.8(3) ?
C29 C34 H34 . . 119.6 ?
C33 C34 H34 . . 119.6 ?
O6 C35 O5 . . 121.9(3) ?
O6 C35 C36 . . 120.0(3) ?
O5 C35 C36 . . 118.2(3) ?
N3 C36 C37 . . 124.0(3) ?
N3 C36 C35 . . 115.4(3) ?
C37 C36 C35 . . 120.6(3) ?
C38 C37 C36 . . 119.8(3) ?
C38 C37 H37 . . 120.1 ?
C36 C37 H37 . . 120.1 ?
C37 C38 C39 . . 118.3(3) ?
C37 C38 H38 . . 120.8 ?
C39 C38 H38 . . 120.8 ?
C44 C39 C40 . . 119.1(3) ?
C44 C39 C38 . . 118.8(3) ?
C40 C39 C38 . . 122.1(3) ?
C41 C40 C39 . . 120.1(3) ?
C41 C40 H40 . . 120.0 ?
C39 C40 H40 . . 120.0 ?
C40 C41 C42 . . 120.7(3) ?
C40 C41 H41 . . 119.7 ?
C42 C41 H41 . . 119.7 ?
C43 C42 C41 . . 121.2(3) ?
C43 C42 H42 . . 119.4 ?
C41 C42 H42 . . 119.4 ?
C42 C43 C44 . . 119.5(3) ?
C42 C43 H43 . . 120.2 ?
C44 C43 H43 . . 120.2 ?
N3 C44 C43 . . 119.7(3) ?
N3 C44 C39 . . 120.9(3) ?
C43 C44 C39 . . 119.4(3) ?
O8 C45 O7 . . 124.1(3) ?
O8 C45 C46 . . 118.8(3) ?
O7 C45 C46 . . 117.1(3) ?
N4 C46 C47 . . 123.9(3) ?
N4 C46 C45 . . 117.4(3) ?
C47 C46 C45 . . 118.8(3) ?
C48 C47 C46 . . 119.0(3) ?
C48 C47 H47 . . 120.5 ?
C46 C47 H47 . . 120.5 ?
C47 C48 C49 . . 118.9(3) ?
C47 C48 H48 . . 120.5 ?
C49 C48 H48 . . 120.5 ?
C50 C49 C48 . . 122.3(3) ?
C50 C49 C54 . . 119.2(3) ?
C48 C49 C54 . . 118.5(3) ?
C51 C50 C49 . . 120.8(4) ?
C51 C50 H50 . . 119.6 ?
C49 C50 H50 . . 119.6 ?
C50 C51 C52 . . 119.6(3) ?
C50 C51 H51 . . 120.2 ?
C52 C51 H51 . . 120.2 ?
C53 C52 C51 . . 121.1(3) ?
C53 C52 H52 . . 119.4 ?
C51 C52 H52 . . 119.4 ?
C52 C53 C54 . . 119.8(4) ?
C52 C53 H53 . . 120.1 ?
C54 C53 H53 . . 120.1 ?
N4 C54 C53 . . 118.5(3) ?
N4 C54 C49 . . 122.1(3) ?
C53 C54 C49 . . 119.4(3) ?
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
Sn1 O1 . 2.074(2) yes
Sn1 C1 . 2.093(3) yes
Sn1 O3 . 2.097(2) yes
Sn1 C2 . 2.121(3) yes
Sn1 N1 . 2.483(3) yes
Sn1 N2 . 2.644(3) yes
Sn2 O5 . 2.072(2) yes
Sn2 O7 . 2.091(2) yes
Sn2 C28 . 2.096(3) yes
Sn2 C29 . 2.123(3) yes
Sn2 N3 . 2.548(3) yes
Sn2 N4 . 2.647(3) yes
O1 C8 . 1.311(4) ?
O2 C8 . 1.222(4) ?
O3 C18 . 1.298(4) ?
O4 C18 . 1.224(4) ?
O5 C35 . 1.297(4) ?
O6 C35 . 1.231(4) ?
O7 C45 . 1.293(4) ?
O8 C45 . 1.226(4) ?
O1W H1W1 . 0.8401 ?
O1W H1W2 . 0.8407 ?
O2W H2W1 . 0.8407 ?
O2W H2W2 . 0.8406 ?
N1 C9 . 1.334(4) ?
N1 C17 . 1.379(4) ?
N2 C19 . 1.324(4) ?
N2 C27 . 1.374(4) ?
N3 C36 . 1.328(4) ?
N3 C44 . 1.373(4) ?
N4 C46 . 1.323(4) ?
N4 C54 . 1.376(4) ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C2 C3 . 1.402(5) ?
C2 C7 . 1.417(5) ?
C3 C4 . 1.402(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.377(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.379(5) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.378(5) ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C8 C9 . 1.502(5) ?
C9 C10 . 1.393(5) ?
C10 C11 . 1.362(5) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.422(5) ?
C11 H11 . 0.9500 ?
C12 C17 . 1.424(5) ?
C12 C13 . 1.427(5) ?
C13 C14 . 1.351(5) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.407(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.365(5) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.417(5) ?
C16 H16 . 0.9500 ?
C18 C19 . 1.502(5) ?
C19 C20 . 1.400(5) ?
C20 C21 . 1.359(5) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.413(5) ?
C21 H21 . 0.9500 ?
C22 C27 . 1.424(5) ?
C22 C23 . 1.431(5) ?
C23 C24 . 1.353(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.429(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.364(5) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.415(5) ?
C26 H26 . 0.9500 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 C30 . 1.392(5) ?
C29 C34 . 1.394(5) ?
C30 C31 . 1.389(5) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.384(5) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.373(5) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.399(5) ?
C33 H33 . 0.9500 ?
C34 H34 . 0.9500 ?
C35 C36 . 1.506(5) ?
C36 C37 . 1.398(5) ?
C37 C38 . 1.359(5) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.425(5) ?
C38 H38 . 0.9500 ?
C39 C44 . 1.423(5) ?
C39 C40 . 1.424(5) ?
C40 C41 . 1.358(5) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.404(5) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.374(5) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.414(5) ?
C43 H43 . 0.9500 ?
C45 C46 . 1.499(5) ?
C46 C47 . 1.410(5) ?
C47 C48 . 1.374(5) ?
C47 H47 . 0.9500 ?
C48 C49 . 1.409(5) ?
C48 H48 . 0.9500 ?
C49 C50 . 1.409(5) ?
C49 C54 . 1.413(5) ?
C50 C51 . 1.370(5) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.412(5) ?
C51 H51 . 0.9500 ?
C52 C53 . 1.370(5) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.412(5) ?
C53 H53 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1w H1w1 O2 . 0.84 2.09 2.914(4) 167 yes
O1w H1w2 O8 . 0.84 1.95 2.777(4) 167 yes
O2w H2w1 O4 . 0.84 2.08 2.911(4) 171 yes
O2w H2w2 O6 1_454 0.84 2.07 2.898(4) 171 yes
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 Sn1 O1 C8 . . . . 70.7(3) ?
O3 Sn1 O1 C8 . . . . 170.2(3) ?
C2 Sn1 O1 C8 . . . . -89.6(3) ?
N1 Sn1 O1 C8 . . . . -5.7(2) ?
N2 Sn1 O1 C8 . . . . 177.1(2) ?
O1 Sn1 O3 C18 . . . . 173.7(3) ?
C1 Sn1 O3 C18 . . . . -77.4(3) ?
C2 Sn1 O3 C18 . . . . 77.4(3) ?
N1 Sn1 O3 C18 . . . . -179.1(2) ?
N2 Sn1 O3 C18 . . . . -2.2(3) ?
O7 Sn2 O5 C35 . . . . 173.0(3) ?
C28 Sn2 O5 C35 . . . . 71.3(3) ?
C29 Sn2 O5 C35 . . . . -88.6(3) ?
N3 Sn2 O5 C35 . . . . -1.8(3) ?
N4 Sn2 O5 C35 . . . . 178.7(2) ?
O5 Sn2 O7 C45 . . . . 170.8(3) ?
C28 Sn2 O7 C45 . . . . -81.0(3) ?
C29 Sn2 O7 C45 . . . . 73.7(3) ?
N3 Sn2 O7 C45 . . . . 179.8(2) ?
N4 Sn2 O7 C45 . . . . -5.6(3) ?
O1 Sn1 N1 C9 . . . . 7.5(2) ?
C1 Sn1 N1 C9 . . . . -106.9(2) ?
O3 Sn1 N1 C9 . . . . 0.1(3) ?
C2 Sn1 N1 C9 . . . . 107.7(2) ?
N2 Sn1 N1 C9 . . . . -175.09(19) ?
O1 Sn1 N1 C17 . . . . -178.5(3) ?
C1 Sn1 N1 C17 . . . . 67.1(3) ?
O3 Sn1 N1 C17 . . . . 174.1(2) ?
C2 Sn1 N1 C17 . . . . -78.3(3) ?
N2 Sn1 N1 C17 . . . . -1.1(4) ?
O1 Sn1 N2 C19 . . . . 0.1(3) ?
C1 Sn1 N2 C19 . . . . 115.3(2) ?
O3 Sn1 N2 C19 . . . . 7.2(2) ?
C2 Sn1 N2 C19 . . . . -97.5(2) ?
N1 Sn1 N2 C19 . . . . -175.5(2) ?
O1 Sn1 N2 C27 . . . . 174.7(3) ?
C1 Sn1 N2 C27 . . . . -70.2(3) ?
O3 Sn1 N2 C27 . . . . -178.2(3) ?
C2 Sn1 N2 C27 . . . . 77.0(3) ?
N1 Sn1 N2 C27 . . . . -1.0(4) ?
O5 Sn2 N3 C36 . . . . 6.1(2) ?
O7 Sn2 N3 C36 . . . . -3.2(3) ?
C28 Sn2 N3 C36 . . . . -109.3(2) ?
C29 Sn2 N3 C36 . . . . 105.7(2) ?
N4 Sn2 N3 C36 . . . . -174.48(19) ?
O5 Sn2 N3 C44 . . . . 178.0(3) ?
O7 Sn2 N3 C44 . . . . 168.7(2) ?
C28 Sn2 N3 C44 . . . . 62.6(3) ?
C29 Sn2 N3 C44 . . . . -82.3(3) ?
N4 Sn2 N3 C44 . . . . -2.6(4) ?
O5 Sn2 N4 C46 . . . . -2.0(3) ?
O7 Sn2 N4 C46 . . . . 4.0(2) ?
C28 Sn2 N4 C46 . . . . 113.8(2) ?
C29 Sn2 N4 C46 . . . . -99.5(2) ?
N3 Sn2 N4 C46 . . . . 178.9(2) ?
O5 Sn2 N4 C54 . . . . 176.2(3) ?
O7 Sn2 N4 C54 . . . . -177.8(3) ?
C28 Sn2 N4 C54 . . . . -67.9(3) ?
C29 Sn2 N4 C54 . . . . 78.7(3) ?
N3 Sn2 N4 C54 . . . . -2.9(4) ?
O1 Sn1 C2 C3 . . . . -8.0(3) ?
C1 Sn1 C2 C3 . . . . -155.3(3) ?
O3 Sn1 C2 C3 . . . . 70.3(3) ?
N1 Sn1 C2 C3 . . . . -78.3(3) ?
N2 Sn1 C2 C3 . . . . 137.4(3) ?
O1 Sn1 C2 C7 . . . . 170.6(3) ?
C1 Sn1 C2 C7 . . . . 23.3(4) ?
O3 Sn1 C2 C7 . . . . -111.1(3) ?
N1 Sn1 C2 C7 . . . . 100.3(3) ?
N2 Sn1 C2 C7 . . . . -44.0(3) ?
C7 C2 C3 C4 . . . . 2.0(5) ?
Sn1 C2 C3 C4 . . . . -179.3(3) ?
C2 C3 C4 C5 . . . . -0.5(6) ?
C3 C4 C5 C6 . . . . -2.4(6) ?
C4 C5 C6 C7 . . . . 3.7(6) ?
C5 C6 C7 C2 . . . . -2.2(6) ?
C3 C2 C7 C6 . . . . -0.7(5) ?
Sn1 C2 C7 C6 . . . . -179.3(3) ?
Sn1 O1 C8 O2 . . . . -177.3(2) ?
Sn1 O1 C8 C9 . . . . 3.2(4) ?
C17 N1 C9 C10 . . . . -2.6(5) ?
Sn1 N1 C9 C10 . . . . 172.2(3) ?
C17 N1 C9 C8 . . . . 176.8(3) ?
Sn1 N1 C9 C8 . . . . -8.4(3) ?
O2 C8 C9 N1 . . . . -174.8(3) ?
O1 C8 C9 N1 . . . . 4.6(4) ?
O2 C8 C9 C10 . . . . 4.6(5) ?
O1 C8 C9 C10 . . . . -175.9(3) ?
N1 C9 C10 C11 . . . . 1.3(5) ?
C8 C9 C10 C11 . . . . -178.1(3) ?
C9 C10 C11 C12 . . . . 1.5(5) ?
C10 C11 C12 C17 . . . . -2.8(5) ?
C10 C11 C12 C13 . . . . 177.2(3) ?
C11 C12 C13 C14 . . . . 177.0(3) ?
C17 C12 C13 C14 . . . . -3.0(5) ?
C12 C13 C14 C15 . . . . 2.0(5) ?
C13 C14 C15 C16 . . . . -0.2(5) ?
C14 C15 C16 C17 . . . . -0.6(5) ?
C9 N1 C17 C16 . . . . -179.5(3) ?
Sn1 N1 C17 C16 . . . . 6.8(4) ?
C9 N1 C17 C12 . . . . 1.2(5) ?
Sn1 N1 C17 C12 . . . . -172.4(2) ?
C15 C16 C17 N1 . . . . -179.7(3) ?
C15 C16 C17 C12 . . . . -0.4(5) ?
C11 C12 C17 N1 . . . . 1.4(5) ?
C13 C12 C17 N1 . . . . -178.6(3) ?
C11 C12 C17 C16 . . . . -177.8(3) ?
C13 C12 C17 C16 . . . . 2.2(5) ?
Sn1 O3 C18 O4 . . . . 177.0(2) ?
Sn1 O3 C18 C19 . . . . -3.0(4) ?
C27 N2 C19 C20 . . . . -4.8(5) ?
Sn1 N2 C19 C20 . . . . 170.8(3) ?
C27 N2 C19 C18 . . . . 173.5(3) ?
Sn1 N2 C19 C18 . . . . -11.0(3) ?
O4 C18 C19 N2 . . . . -169.4(3) ?
O3 C18 C19 N2 . . . . 10.6(5) ?
O4 C18 C19 C20 . . . . 9.0(5) ?
O3 C18 C19 C20 . . . . -171.0(3) ?
N2 C19 C20 C21 . . . . 1.6(5) ?
C18 C19 C20 C21 . . . . -176.6(3) ?
C19 C20 C21 C22 . . . . 1.3(5) ?
C20 C21 C22 C27 . . . . -0.9(5) ?
C20 C21 C22 C23 . . . . 178.5(4) ?
C21 C22 C23 C24 . . . . -176.7(3) ?
C27 C22 C23 C24 . . . . 2.7(5) ?
C22 C23 C24 C25 . . . . -1.2(5) ?
C23 C24 C25 C26 . . . . 0.0(6) ?
C24 C25 C26 C27 . . . . -0.4(5) ?
C19 N2 C27 C26 . . . . -173.6(3) ?
Sn1 N2 C27 C26 . . . . 12.2(5) ?
C19 N2 C27 C22 . . . . 5.1(5) ?
Sn1 N2 C27 C22 . . . . -169.0(2) ?
C25 C26 C27 N2 . . . . -179.3(3) ?
C25 C26 C27 C22 . . . . 2.0(5) ?
C21 C22 C27 N2 . . . . -2.3(5) ?
C23 C22 C27 N2 . . . . 178.3(3) ?
C21 C22 C27 C26 . . . . 176.4(3) ?
C23 C22 C27 C26 . . . . -3.0(5) ?
O5 Sn2 C29 C30 . . . . 85.4(3) ?
O7 Sn2 C29 C30 . . . . 163.6(3) ?
C28 Sn2 C29 C30 . . . . -61.1(4) ?
N3 Sn2 C29 C30 . . . . 15.2(3) ?
N4 Sn2 C29 C30 . . . . -129.9(3) ?
O5 Sn2 C29 C34 . . . . -90.1(3) ?
O7 Sn2 C29 C34 . . . . -12.0(3) ?
C28 Sn2 C29 C34 . . . . 123.3(3) ?
N3 Sn2 C29 C34 . . . . -160.4(3) ?
N4 Sn2 C29 C34 . . . . 54.6(3) ?
C34 C29 C30 C31 . . . . -1.0(6) ?
Sn2 C29 C30 C31 . . . . -176.6(3) ?
C29 C30 C31 C32 . . . . 0.9(6) ?
C30 C31 C32 C33 . . . . -0.1(6) ?
C31 C32 C33 C34 . . . . -0.6(6) ?
C30 C29 C34 C33 . . . . 0.3(5) ?
Sn2 C29 C34 C33 . . . . 176.0(3) ?
C32 C33 C34 C29 . . . . 0.5(6) ?
Sn2 O5 C35 O6 . . . . 178.2(2) ?
Sn2 O5 C35 C36 . . . . -2.4(4) ?
C44 N3 C36 C37 . . . . -2.0(5) ?
Sn2 N3 C36 C37 . . . . 171.2(3) ?
C44 N3 C36 C35 . . . . 177.9(3) ?
Sn2 N3 C36 C35 . . . . -8.9(3) ?
O6 C35 C36 N3 . . . . -172.1(3) ?
O5 C35 C36 N3 . . . . 8.5(4) ?
O6 C35 C36 C37 . . . . 7.8(5) ?
O5 C35 C36 C37 . . . . -171.7(3) ?
N3 C36 C37 C38 . . . . 2.2(5) ?
C35 C36 C37 C38 . . . . -177.6(3) ?
C36 C37 C38 C39 . . . . -0.5(5) ?
C37 C38 C39 C44 . . . . -1.2(5) ?
C37 C38 C39 C40 . . . . 178.6(3) ?
C44 C39 C40 C41 . . . . -3.3(5) ?
C38 C39 C40 C41 . . . . 177.0(3) ?
C39 C40 C41 C42 . . . . 2.7(5) ?
C40 C41 C42 C43 . . . . -1.3(5) ?
C41 C42 C43 C44 . . . . 0.6(5) ?
C36 N3 C44 C43 . . . . 179.3(3) ?
Sn2 N3 C44 C43 . . . . 7.9(4) ?
C36 N3 C44 C39 . . . . 0.1(5) ?
Sn2 N3 C44 C39 . . . . -171.2(2) ?
C42 C43 C44 N3 . . . . 179.7(3) ?
C42 C43 C44 C39 . . . . -1.2(5) ?
C40 C39 C44 N3 . . . . -178.4(3) ?
C38 C39 C44 N3 . . . . 1.4(5) ?
C40 C39 C44 C43 . . . . 2.5(5) ?
C38 C39 C44 C43 . . . . -177.7(3) ?
Sn2 O7 C45 O8 . . . . -173.4(2) ?
Sn2 O7 C45 C46 . . . . 6.3(4) ?
C54 N4 C46 C47 . . . . -1.2(5) ?
Sn2 N4 C46 C47 . . . . 177.3(3) ?
C54 N4 C46 C45 . . . . 178.8(3) ?
Sn2 N4 C46 C45 . . . . -2.7(3) ?
O8 C45 C46 N4 . . . . 178.5(3) ?
O7 C45 C46 N4 . . . . -1.2(5) ?
O8 C45 C46 C47 . . . . -1.4(5) ?
O7 C45 C46 C47 . . . . 178.9(3) ?
N4 C46 C47 C48 . . . . -0.2(5) ?
C45 C46 C47 C48 . . . . 179.8(3) ?
C46 C47 C48 C49 . . . . 1.2(5) ?
C47 C48 C49 C50 . . . . -179.9(3) ?
C47 C48 C49 C54 . . . . -0.8(5) ?
C48 C49 C50 C51 . . . . -178.6(3) ?
C54 C49 C50 C51 . . . . 2.4(5) ?
C49 C50 C51 C52 . . . . -0.7(5) ?
C50 C51 C52 C53 . . . . -0.3(6) ?
C51 C52 C53 C54 . . . . -0.5(6) ?
C46 N4 C54 C53 . . . . -176.7(3) ?
Sn2 N4 C54 C53 . . . . 5.2(5) ?
C46 N4 C54 C49 . . . . 1.6(5) ?
Sn2 N4 C54 C49 . . . . -176.5(2) ?
C52 C53 C54 N4 . . . . -179.3(3) ?
C52 C53 C54 C49 . . . . 2.3(5) ?
C50 C49 C54 N4 . . . . 178.5(3) ?
C48 C49 C54 N4 . . . . -0.6(5) ?
C50 C49 C54 C53 . . . . -3.2(5) ?
C48 C49 C54 C53 . . . . 177.7(3) ?
