#------------------------------------------------------------------------------
#$Date: 2020-06-05 18:23:49 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558188.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_1558188
loop_
_publ_author_name
'Bender, Desiree N.'
'Lough, Alan J.'
'Wylie, R. Stephen'
'Gossage, Robert A.'
'Foucher, Daniel A.'
_publ_section_title
;
 Preparation and DFT Studies of κ2C,N-Hypercoordinated Oxazoline
 Organotins: Monomer Constructs for Stable Polystannanes
;
_journal_issue                   5
_journal_name_full               Inorganics
_journal_page_first              35
_journal_paper_doi               10.3390/inorganics8050035
_journal_volume                  8
_journal_year                    2020
_chemical_formula_moiety         'C23 H22 Cl N O Sn'
_chemical_formula_sum            'C23 H22 Cl N O Sn'
_chemical_formula_weight         482.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90.942(1)
_cell_angle_beta                 91.775(1)
_cell_angle_gamma                91.724(1)
_cell_formula_units_Z            4
_cell_length_a                   9.1303(4)
_cell_length_b                   9.3020(4)
_cell_length_c                   24.2461(11)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.33
_cell_volume                     2056.99(16)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_min         0.840
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0106P)²+1.6878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8544
_reflns_number_total             9482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d17148_a_9.cif
_cod_data_source_block           d17148_a
_cod_database_code               1558188
_shelx_shelxl_version_number     2016/6
_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   0.723
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Sn1A Sn 0.71875(2) 0.24137(2) 0.39535(2) 0.01560(3) Uani 1 1 d . . . . .
Cl1A Cl 0.48079(5) 0.35394(5) 0.41242(2) 0.02540(9) Uani 1 1 d . . . . .
O1A O 1.15197(13) 0.10803(15) 0.45750(5) 0.0242(3) Uani 1 1 d . . . . .
N1A N 0.96660(15) 0.14304(15) 0.39633(6) 0.0161(3) Uani 1 1 d . . . . .
C1A C 1.02326(18) 0.16735(18) 0.44474(7) 0.0170(3) Uani 1 1 d . . . . .
C2A C 1.1838(2) 0.0155(2) 0.41032(7) 0.0233(4) Uani 1 1 d . . . . .
H2AA H 1.168098 -0.087184 0.419238 0.028 Uiso 1 1 calc R U . . .
H2AB H 1.286212 0.031261 0.399031 0.028 Uiso 1 1 calc R U . . .
C3A C 1.07457(19) 0.06086(19) 0.36441(7) 0.0198(4) Uani 1 1 d . . . . .
C4A C 1.1495(2) 0.1640(2) 0.32494(8) 0.0301(4) Uani 1 1 d . . . . .
H4AA H 1.075859 0.203097 0.299522 0.045 Uiso 1 1 calc R U . . .
H4AB H 1.221664 0.112141 0.303842 0.045 Uiso 1 1 calc R U . . .
H4AC H 1.199006 0.242903 0.346134 0.045 Uiso 1 1 calc R U . . .
C5A C 0.9997(2) -0.0665(2) 0.33395(8) 0.0301(4) Uani 1 1 d . . . . .
H5AA H 0.931936 -0.031640 0.305390 0.045 Uiso 1 1 calc R U . . .
H5AB H 0.945090 -0.124994 0.360080 0.045 Uiso 1 1 calc R U . . .
H5AC H 1.073751 -0.125074 0.316733 0.045 Uiso 1 1 calc R U . . .
C6A C 0.95595(18) 0.25703(18) 0.48637(7) 0.0170(3) Uani 1 1 d . . . . .
C7A C 1.03051(19) 0.2980(2) 0.53543(7) 0.0218(4) Uani 1 1 d . . . . .
H7AA H 1.125748 0.264024 0.543527 0.026 Uiso 1 1 calc R U . . .
C8A C 0.9639(2) 0.3890(2) 0.57229(7) 0.0242(4) Uani 1 1 d . . . . .
H8AA H 1.014154 0.418411 0.605665 0.029 Uiso 1 1 calc R U . . .
C9A C 0.8248(2) 0.4371(2) 0.56067(7) 0.0229(4) Uani 1 1 d . . . . .
H9AA H 0.779742 0.498911 0.586254 0.028 Uiso 1 1 calc R U . . .
C10A C 0.75012(19) 0.39574(19) 0.51170(7) 0.0195(4) Uani 1 1 d . . . . .
H10A H 0.654329 0.429057 0.504176 0.023 Uiso 1 1 calc R U . . .
C11A C 0.81510(18) 0.30593(18) 0.47380(7) 0.0158(3) Uani 1 1 d . . . . .
C12A C 0.76115(18) 0.36160(18) 0.32314(7) 0.0167(3) Uani 1 1 d . . . . .
C13A C 0.7960(2) 0.2955(2) 0.27359(8) 0.0241(4) Uani 1 1 d . . . . .
H13A H 0.802459 0.193779 0.271690 0.029 Uiso 1 1 calc R U . . .
C14A C 0.8217(2) 0.3756(2) 0.22684(8) 0.0300(4) Uani 1 1 d . . . . .
H14A H 0.843771 0.328447 0.193201 0.036 Uiso 1 1 calc R U . . .
C15A C 0.8151(2) 0.5240(2) 0.22912(9) 0.0328(5) Uani 1 1 d . . . . .
H15A H 0.834956 0.578935 0.197373 0.039 Uiso 1 1 calc R U . . .
C16A C 0.7795(2) 0.5921(2) 0.27795(9) 0.0307(5) Uani 1 1 d . . . . .
H16A H 0.774599 0.693939 0.279640 0.037 Uiso 1 1 calc R U . . .
C17A C 0.75096(19) 0.5118(2) 0.32443(8) 0.0230(4) Uani 1 1 d . . . . .
H17A H 0.724228 0.559186 0.357468 0.028 Uiso 1 1 calc R U . . .
C18A C 0.62477(18) 0.03057(18) 0.38478(7) 0.0175(3) Uani 1 1 d . . . . .
C19A C 0.6237(2) -0.0619(2) 0.42923(8) 0.0270(4) Uani 1 1 d . . . . .
H19A H 0.670467 -0.032315 0.463261 0.032 Uiso 1 1 calc R U . . .
C20A C 0.5548(2) -0.1971(2) 0.42448(10) 0.0339(5) Uani 1 1 d . . . . .
H20A H 0.554354 -0.259207 0.455195 0.041 Uiso 1 1 calc R U . . .
C21A C 0.4871(2) -0.2411(2) 0.37506(9) 0.0321(5) Uani 1 1 d . . . . .
H21A H 0.440758 -0.333803 0.371708 0.039 Uiso 1 1 calc R U . . .
C22A C 0.4866(2) -0.1505(2) 0.33054(9) 0.0312(5) Uani 1 1 d . . . . .
H22A H 0.439473 -0.180637 0.296632 0.037 Uiso 1 1 calc R U . . .
C23A C 0.5553(2) -0.0146(2) 0.33536(7) 0.0235(4) Uani 1 1 d . . . . .
H23A H 0.554597 0.047485 0.304647 0.028 Uiso 1 1 calc R U . . .
Sn1B Sn 0.23618(2) 0.78963(2) 0.11013(2) 0.01622(3) Uani 1 1 d . . . . .
Cl1B Cl -0.01815(5) 0.68882(5) 0.09384(2) 0.02562(10) Uani 1 1 d . . . . .
O1B O 0.66666(14) 0.91515(15) 0.04768(5) 0.0247(3) Uani 1 1 d . . . . .
N1B N 0.49058(15) 0.88114(15) 0.10957(6) 0.0171(3) Uani 1 1 d . . . . .
C1B C 0.53851(18) 0.85380(18) 0.06137(7) 0.0170(3) Uani 1 1 d . . . . .
C2B C 0.7088(2) 1.0139(2) 0.09308(8) 0.0243(4) Uani 1 1 d . . . . .
H2BA H 0.696166 1.114950 0.082114 0.029 Uiso 1 1 calc R U . . .
H2BB H 0.812318 1.001552 0.104969 0.029 Uiso 1 1 calc R U . . .
C3B C 0.60434(19) 0.9731(2) 0.13976(7) 0.0208(4) Uani 1 1 d . . . . .
C4B C 0.6815(2) 0.8821(2) 0.18293(8) 0.0307(4) Uani 1 1 d . . . . .
H4BA H 0.609905 0.846234 0.209092 0.046 Uiso 1 1 calc R U . . .
H4BB H 0.757417 0.941054 0.202782 0.046 Uiso 1 1 calc R U . . .
H4BC H 0.726711 0.800639 0.164662 0.046 Uiso 1 1 calc R U . . .
C5B C 0.5355(2) 1.1033(2) 0.16613(8) 0.0299(4) Uani 1 1 d . . . . .
H5BA H 0.473554 1.071882 0.196228 0.045 Uiso 1 1 calc R U . . .
H5BB H 0.475636 1.152078 0.138354 0.045 Uiso 1 1 calc R U . . .
H5BC H 0.612984 1.169801 0.180803 0.045 Uiso 1 1 calc R U . . .
C6B C 0.46078(19) 0.75665(18) 0.02123(7) 0.0178(3) Uani 1 1 d . . . . .
C7B C 0.5273(2) 0.7106(2) -0.02641(7) 0.0228(4) Uani 1 1 d . . . . .
H7BA H 0.623061 0.744906 -0.034642 0.027 Uiso 1 1 calc R U . . .
C8B C 0.4516(2) 0.6140(2) -0.06173(8) 0.0272(4) Uani 1 1 d . . . . .
H8BA H 0.496129 0.580831 -0.094285 0.033 Uiso 1 1 calc R U . . .
C9B C 0.3115(2) 0.5655(2) -0.04981(8) 0.0275(4) Uani 1 1 d . . . . .
H9BA H 0.260312 0.499382 -0.074306 0.033 Uiso 1 1 calc R U . . .
C10B C 0.2448(2) 0.61294(19) -0.00206(7) 0.0217(4) Uani 1 1 d . . . . .
H10B H 0.148347 0.579495 0.005649 0.026 Uiso 1 1 calc R U . . .
C11B C 0.31909(18) 0.70912(18) 0.03431(7) 0.0167(3) Uani 1 1 d . . . . .
C12B C 0.27693(18) 0.67275(18) 0.18371(7) 0.0169(3) Uani 1 1 d . . . . .
C13B C 0.1709(2) 0.6614(2) 0.22372(8) 0.0251(4) Uani 1 1 d . . . . .
H13B H 0.083036 0.712934 0.219662 0.030 Uiso 1 1 calc R U . . .
C14B C 0.1923(2) 0.5755(2) 0.26947(8) 0.0309(5) Uani 1 1 d . . . . .
H14B H 0.120181 0.570071 0.296836 0.037 Uiso 1 1 calc R U . . .
C15B C 0.3186(2) 0.4978(2) 0.27515(8) 0.0288(4) Uani 1 1 d . . . . .
H15B H 0.333125 0.438928 0.306374 0.035 Uiso 1 1 calc R U . . .
C16B C 0.4236(2) 0.5060(2) 0.23536(8) 0.0260(4) Uani 1 1 d . . . . .
H16B H 0.509502 0.451263 0.238865 0.031 Uiso 1 1 calc R U . . .
C17B C 0.40354(19) 0.59421(19) 0.19026(7) 0.0208(4) Uani 1 1 d . . . . .
H17B H 0.477194 0.601066 0.163525 0.025 Uiso 1 1 calc R U . . .
C18B C 0.16605(18) 1.00512(18) 0.11297(7) 0.0179(3) Uani 1 1 d . . . . .
C19B C 0.1266(2) 1.0711(2) 0.06385(8) 0.0233(4) Uani 1 1 d . . . . .
H19B H 0.127269 1.017779 0.030101 0.028 Uiso 1 1 calc R U . . .
C20B C 0.0861(2) 1.2139(2) 0.06351(9) 0.0334(5) Uani 1 1 d . . . . .
H20B H 0.058574 1.257366 0.029718 0.040 Uiso 1 1 calc R U . . .
C21B C 0.0860(2) 1.2926(2) 0.11235(11) 0.0401(6) Uani 1 1 d . . . . .
H21B H 0.059725 1.390612 0.112181 0.048 Uiso 1 1 calc R U . . .
C22B C 0.1242(3) 1.2279(2) 0.16147(10) 0.0405(6) Uani 1 1 d . . . . .
H22B H 0.124352 1.281817 0.195093 0.049 Uiso 1 1 calc R U . . .
C23B C 0.1624(2) 1.0851(2) 0.16186(8) 0.0305(4) Uani 1 1 d . . . . .
H23B H 0.186345 1.041182 0.195920 0.037 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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
C18A Sn1A C12A 117.90(7) . . ?
C18A Sn1A C11A 119.38(6) . . ?
C12A Sn1A C11A 120.96(6) . . ?
C18A Sn1A N1A 90.31(6) . . ?
C12A Sn1A N1A 91.72(6) . . ?
C11A Sn1A N1A 75.01(6) . . ?
C18A Sn1A Cl1A 94.18(5) . . ?
C12A Sn1A Cl1A 94.70(5) . . ?
C11A Sn1A Cl1A 94.36(5) . . ?
N1A Sn1A Cl1A 169.33(3) . . ?
C1A O1A C2A 105.68(13) . . ?
C1A N1A C3A 107.39(14) . . ?
C1A N1A Sn1A 107.03(11) . . ?
C3A N1A Sn1A 145.49(11) . . ?
N1A C1A O1A 118.02(15) . . ?
N1A C1A C6A 123.48(15) . . ?
O1A C1A C6A 118.49(15) . . ?
O1A C2A C3A 104.31(13) . . ?
O1A C2A H2AA 110.9 . . ?
C3A C2A H2AA 110.9 . . ?
O1A C2A H2AB 110.9 . . ?
C3A C2A H2AB 110.9 . . ?
H2AA C2A H2AB 108.9 . . ?
N1A C3A C5A 110.78(14) . . ?
N1A C3A C4A 108.26(15) . . ?
C5A C3A C4A 111.87(16) . . ?
N1A C3A C2A 101.97(13) . . ?
C5A C3A C2A 112.94(16) . . ?
C4A C3A C2A 110.51(15) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C7A C6A C11A 121.17(16) . . ?
C7A C6A C1A 121.66(16) . . ?
C11A C6A C1A 117.10(15) . . ?
C8A C7A C6A 119.16(17) . . ?
C8A C7A H7AA 120.4 . . ?
C6A C7A H7AA 120.4 . . ?
C9A C8A C7A 120.31(17) . . ?
C9A C8A H8AA 119.8 . . ?
C7A C8A H8AA 119.8 . . ?
C8A C9A C10A 120.49(17) . . ?
C8A C9A H9AA 119.8 . . ?
C10A C9A H9AA 119.8 . . ?
C11A C10A C9A 120.32(16) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C10A C11A C6A 118.53(15) . . ?
C10A C11A Sn1A 124.63(13) . . ?
C6A C11A Sn1A 116.79(12) . . ?
C13A C12A C17A 118.05(16) . . ?
C13A C12A Sn1A 121.99(13) . . ?
C17A C12A Sn1A 119.94(13) . . ?
C14A C13A C12A 121.10(18) . . ?
C14A C13A H13A 119.4 . . ?
C12A C13A H13A 119.4 . . ?
C15A C14A C13A 120.20(19) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C14A C15A C16A 119.67(18) . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A H15A 120.2 . . ?
C15A C16A C17A 120.17(19) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A C12A 120.77(18) . . ?
C16A C17A H17A 119.6 . . ?
C12A C17A H17A 119.6 . . ?
C19A C18A C23A 118.71(17) . . ?
C19A C18A Sn1A 119.53(13) . . ?
C23A C18A Sn1A 121.62(13) . . ?
C18A C19A C20A 120.77(18) . . ?
C18A C19A H19A 119.6 . . ?
C20A C19A H19A 119.6 . . ?
C21A C20A C19A 119.96(19) . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C22A C21A C20A 120.07(18) . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C23A 119.97(19) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C18A C23A C22A 120.52(18) . . ?
C18A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C18B Sn1B C12B 121.43(7) . . ?
C18B Sn1B C11B 118.19(6) . . ?
C12B Sn1B C11B 118.53(6) . . ?
C18B Sn1B N1B 89.02(6) . . ?
C12B Sn1B N1B 91.89(6) . . ?
C11B Sn1B N1B 75.24(6) . . ?
C18B Sn1B Cl1B 93.10(5) . . ?
C12B Sn1B Cl1B 94.97(5) . . ?
C11B Sn1B Cl1B 95.55(5) . . ?
N1B Sn1B Cl1B 170.40(4) . . ?
C1B O1B C2B 105.73(13) . . ?
C1B N1B C3B 107.45(14) . . ?
C1B N1B Sn1B 107.06(11) . . ?
C3B N1B Sn1B 144.67(11) . . ?
N1B C1B O1B 118.17(15) . . ?
N1B C1B C6B 123.05(15) . . ?
O1B C1B C6B 118.76(15) . . ?
O1B C2B C3B 104.63(14) . . ?
O1B C2B H2BA 110.8 . . ?
C3B C2B H2BA 110.8 . . ?
O1B C2B H2BB 110.8 . . ?
C3B C2B H2BB 110.8 . . ?
H2BA C2B H2BB 108.9 . . ?
N1B C3B C5B 110.63(15) . . ?
N1B C3B C4B 108.65(15) . . ?
C5B C3B C4B 111.36(16) . . ?
N1B C3B C2B 101.91(13) . . ?
C5B C3B C2B 112.83(16) . . ?
C4B C3B C2B 111.01(16) . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C3B C5B H5BA 109.5 . . ?
C3B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C3B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C7B C6B C11B 121.93(16) . . ?
C7B C6B C1B 121.19(16) . . ?
C11B C6B C1B 116.85(15) . . ?
C8B C7B C6B 118.92(17) . . ?
C8B C7B H7BA 120.5 . . ?
C6B C7B H7BA 120.5 . . ?
C9B C8B C7B 120.30(17) . . ?
C9B C8B H8BA 119.8 . . ?
C7B C8B H8BA 119.8 . . ?
C8B C9B C10B 120.51(17) . . ?
C8B C9B H9BA 119.7 . . ?
C10B C9B H9BA 119.7 . . ?
C11B C10B C9B 120.24(17) . . ?
C11B C10B H10B 119.9 . . ?
C9B C10B H10B 119.9 . . ?
C10B C11B C6B 118.10(16) . . ?
C10B C11B Sn1B 125.37(13) . . ?
C6B C11B Sn1B 116.52(12) . . ?
C17B C12B C13B 118.40(16) . . ?
C17B C12B Sn1B 120.62(13) . . ?
C13B C12B Sn1B 120.67(13) . . ?
C14B C13B C12B 120.72(18) . . ?
C14B C13B H13B 119.6 . . ?
C12B C13B H13B 119.6 . . ?
C15B C14B C13B 120.02(18) . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C16B C15B C14B 119.95(18) . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C17B 119.98(18) . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C12B 120.91(17) . . ?
C16B C17B H17B 119.5 . . ?
C12B C17B H17B 119.5 . . ?
C23B C18B C19B 118.37(17) . . ?
C23B C18B Sn1B 122.68(14) . . ?
C19B C18B Sn1B 118.91(13) . . ?
C20B C19B C18B 120.86(18) . . ?
C20B C19B H19B 119.6 . . ?
C18B C19B H19B 119.6 . . ?
C21B C20B C19B 120.0(2) . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C22B 119.7(2) . . ?
C20B C21B H21B 120.2 . . ?
C22B C21B H21B 120.2 . . ?
C23B C22B C21B 120.3(2) . . ?
C23B C22B H22B 119.9 . . ?
C21B C22B H22B 119.9 . . ?
C22B C23B C18B 120.8(2) . . ?
C22B C23B H23B 119.6 . . ?
C18B C23B H23B 119.6 . . ?
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
Sn1A C18A 2.1250(17) . ?
Sn1A C12A 2.1322(16) . ?
Sn1A C11A 2.1401(16) . ?
Sn1A N1A 2.4658(14) . ?
Sn1A Cl1A 2.4832(5) . ?
O1A C1A 1.343(2) . ?
O1A C2A 1.462(2) . ?
N1A C1A 1.282(2) . ?
N1A C3A 1.493(2) . ?
C1A C6A 1.461(2) . ?
C2A C3A 1.544(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C5A 1.519(3) . ?
C3A C4A 1.528(3) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A C7A 1.394(2) . ?
C6A C11A 1.403(2) . ?
C7A C8A 1.388(3) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.381(3) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.394(2) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.390(2) . ?
C10A H10A 0.9500 . ?
C12A C13A 1.391(3) . ?
C12A C17A 1.403(2) . ?
C13A C14A 1.389(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.383(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.386(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.389(3) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.390(3) . ?
C18A C23A 1.391(2) . ?
C19A C20A 1.391(3) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.382(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.380(3) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.396(3) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
Sn1B C18B 2.1232(17) . ?
Sn1B C12B 2.1330(17) . ?
Sn1B C11B 2.1422(17) . ?
Sn1B N1B 2.4502(14) . ?
Sn1B Cl1B 2.4955(5) . ?
O1B C1B 1.340(2) . ?
O1B C2B 1.457(2) . ?
N1B C1B 1.285(2) . ?
N1B C3B 1.492(2) . ?
C1B C6B 1.469(2) . ?
C2B C3B 1.547(2) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C5B 1.522(3) . ?
C3B C4B 1.526(3) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B C7B 1.389(2) . ?
C6B C11B 1.402(2) . ?
C7B C8B 1.386(3) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.385(3) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.396(3) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.392(2) . ?
C10B H10B 0.9500 . ?
C12B C17B 1.392(2) . ?
C12B C13B 1.395(2) . ?
C13B C14B 1.390(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.383(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.383(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.389(3) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B C23B 1.391(3) . ?
C18B C19B 1.391(2) . ?
C19B C20B 1.389(3) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.382(3) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.383(3) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.383(3) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3A N1A C1A O1A -5.4(2) . . . . ?
Sn1A N1A C1A O1A 172.06(12) . . . . ?
C3A N1A C1A C6A 174.04(15) . . . . ?
Sn1A N1A C1A C6A -8.55(19) . . . . ?
C2A O1A C1A N1A -5.6(2) . . . . ?
C2A O1A C1A C6A 174.93(15) . . . . ?
C1A O1A C2A C3A 13.44(18) . . . . ?
C1A N1A C3A C5A 133.53(16) . . . . ?
Sn1A N1A C3A C5A -42.1(3) . . . . ?
C1A N1A C3A C4A -103.46(17) . . . . ?
Sn1A N1A C3A C4A 80.9(2) . . . . ?
C1A N1A C3A C2A 13.10(18) . . . . ?
Sn1A N1A C3A C2A -162.52(15) . . . . ?
O1A C2A C3A N1A -15.81(17) . . . . ?
O1A C2A C3A C5A -134.72(16) . . . . ?
O1A C2A C3A C4A 99.11(17) . . . . ?
N1A C1A C6A C7A -170.49(17) . . . . ?
O1A C1A C6A C7A 8.9(2) . . . . ?
N1A C1A C6A C11A 6.6(3) . . . . ?
O1A C1A C6A C11A -173.96(15) . . . . ?
C11A C6A C7A C8A -0.1(3) . . . . ?
C1A C6A C7A C8A 176.88(16) . . . . ?
C6A C7A C8A C9A 0.6(3) . . . . ?
C7A C8A C9A C10A -0.4(3) . . . . ?
C8A C9A C10A C11A -0.3(3) . . . . ?
C9A C10A C11A C6A 0.8(3) . . . . ?
C9A C10A C11A Sn1A -176.94(13) . . . . ?
C7A C6A C11A C10A -0.6(3) . . . . ?
C1A C6A C11A C10A -177.72(15) . . . . ?
C7A C6A C11A Sn1A 177.33(13) . . . . ?
C1A C6A C11A Sn1A 0.2(2) . . . . ?
C17A C12A C13A C14A 0.7(3) . . . . ?
Sn1A C12A C13A C14A 179.27(14) . . . . ?
C12A C13A C14A C15A 1.0(3) . . . . ?
C13A C14A C15A C16A -1.5(3) . . . . ?
C14A C15A C16A C17A 0.2(3) . . . . ?
C15A C16A C17A C12A 1.6(3) . . . . ?
C13A C12A C17A C16A -2.0(3) . . . . ?
Sn1A C12A C17A C16A 179.40(13) . . . . ?
C23A C18A C19A C20A 0.2(3) . . . . ?
Sn1A C18A C19A C20A 175.94(15) . . . . ?
C18A C19A C20A C21A 0.3(3) . . . . ?
C19A C20A C21A C22A -0.5(3) . . . . ?
C20A C21A C22A C23A 0.4(3) . . . . ?
C19A C18A C23A C22A -0.3(3) . . . . ?
Sn1A C18A C23A C22A -176.04(14) . . . . ?
C21A C22A C23A C18A 0.1(3) . . . . ?
C3B N1B C1B O1B -3.6(2) . . . . ?
Sn1B N1B C1B O1B 168.69(12) . . . . ?
C3B N1B C1B C6B 175.23(15) . . . . ?
Sn1B N1B C1B C6B -12.48(19) . . . . ?
C2B O1B C1B N1B -6.2(2) . . . . ?
C2B O1B C1B C6B 174.90(15) . . . . ?
C1B O1B C2B C3B 12.61(18) . . . . ?
C1B N1B C3B C5B 131.21(16) . . . . ?
Sn1B N1B C3B C5B -36.0(3) . . . . ?
C1B N1B C3B C4B -106.25(17) . . . . ?
Sn1B N1B C3B C4B 86.6(2) . . . . ?
C1B N1B C3B C2B 11.00(18) . . . . ?
Sn1B N1B C3B C2B -156.18(15) . . . . ?
O1B C2B C3B N1B -14.11(18) . . . . ?
O1B C2B C3B C5B -132.77(16) . . . . ?
O1B C2B C3B C4B 101.43(17) . . . . ?
N1B C1B C6B C7B -168.88(17) . . . . ?
O1B C1B C6B C7B 9.9(2) . . . . ?
N1B C1B C6B C11B 9.0(3) . . . . ?
O1B C1B C6B C11B -172.22(15) . . . . ?
C11B C6B C7B C8B -0.6(3) . . . . ?
C1B C6B C7B C8B 177.15(17) . . . . ?
C6B C7B C8B C9B 0.6(3) . . . . ?
C7B C8B C9B C10B -0.2(3) . . . . ?
C8B C9B C10B C11B -0.4(3) . . . . ?
C9B C10B C11B C6B 0.4(3) . . . . ?
C9B C10B C11B Sn1B -178.58(13) . . . . ?
C7B C6B C11B C10B 0.0(3) . . . . ?
C1B C6B C11B C10B -177.78(15) . . . . ?
C7B C6B C11B Sn1B 179.15(13) . . . . ?
C1B C6B C11B Sn1B 1.3(2) . . . . ?
C17B C12B C13B C14B 1.0(3) . . . . ?
Sn1B C12B C13B C14B 174.59(15) . . . . ?
C12B C13B C14B C15B -1.3(3) . . . . ?
C13B C14B C15B C16B 0.1(3) . . . . ?
C14B C15B C16B C17B 1.2(3) . . . . ?
C15B C16B C17B C12B -1.5(3) . . . . ?
C13B C12B C17B C16B 0.4(3) . . . . ?
Sn1B C12B C17B C16B -173.23(13) . . . . ?
C23B C18B C19B C20B 0.8(3) . . . . ?
Sn1B C18B C19B C20B -177.19(14) . . . . ?
C18B C19B C20B C21B 0.5(3) . . . . ?
C19B C20B C21B C22B -0.9(3) . . . . ?
C20B C21B C22B C23B -0.1(3) . . . . ?
C21B C22B C23B C18B 1.4(3) . . . . ?
C19B C18B C23B C22B -1.7(3) . . . . ?
Sn1B C18B C23B C22B 176.13(16) . . . . ?
