#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/18/2221830.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_2221830
loop_
_publ_author_name
'Lo, Kong Mun'
'Ng, Seik Weng'
_publ_section_title
(Ethanol-κO)[2-(4-hydroxyphenyl)quinoline-4-carboxylato-κO]triphenyltin(IV)
_journal_coeditor_code           TK2412
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m489
_journal_paper_doi               10.1107/S1600536809012239
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn (C6 H5)3 (C16 H10 N O3) (C2 H6 O)]'
_chemical_formula_moiety         'C36 H31 N O4 Sn'
_chemical_formula_sum            'C36 H31 N O4 Sn'
_chemical_formula_weight         660.31
_chemical_name_systematic
;
(Ethanol-κO)[2-(4-hydroxyphenyl)quinoline-4-carboxylato-
κO]triphenyltin(IV)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 116.6320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.9542(5)
_cell_length_b                   9.7259(2)
_cell_length_c                   17.8594(3)
_cell_measurement_reflns_used    7502
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.3
_cell_volume                     6048.42(19)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23944
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.26
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6937
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.28
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.036
_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)+(0.05P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                5517
_reflns_number_total             6937
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2412.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 
;
_cod_original_cell_volume        6048.4(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221830
_cod_database_fobs_code          2221830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.644792(5) 0.66381(2) 0.651964(13) 0.01976(8) Uani d . 1 A .
O O1 0.64978(6) 0.4794(2) 0.72684(13) 0.0230(5) Uani d . 1 . .
O O2 0.58946(6) 0.4207(2) 0.64055(13) 0.0259(5) Uani d . 1 . .
O O3 0.46240(7) 0.2226(3) 0.92855(17) 0.0363(6) Uani d D 1 . .
H H3 0.4486(14) 0.294(4) 0.913(4) 0.09(2) Uiso d D 1 . .
O O4 0.63966(7) 0.8677(2) 0.57574(15) 0.0275(5) Uani d D 1 . .
H H4 0.6351(11) 0.861(4) 0.5250(10) 0.040(12) Uiso d D 1 . .
N N1 0.61942(7) 0.1541(3) 0.90533(16) 0.0210(5) Uani d . 1 . .
C C1 0.59940(9) 0.7431(3) 0.6739(2) 0.0257(7) Uani d . 1 . .
C C2 0.56082(9) 0.7165(4) 0.6215(2) 0.0314(8) Uani d . 1 A .
H H2 0.5539 0.6600 0.5735 0.038 Uiso calc R 1 . .
C C3 0.53252(10) 0.7721(5) 0.6392(3) 0.0429(10) Uani d . 1 . .
H H3A 0.5062 0.7548 0.6028 0.051 Uiso calc R 1 A .
C C4 0.54256(12) 0.8532(4) 0.7101(3) 0.0466(11) Uani d . 1 A .
H H4A 0.5231 0.8899 0.7224 0.056 Uiso calc R 1 . .
C C5 0.58029(11) 0.8807(4) 0.7621(2) 0.0414(9) Uani d . 1 . .
H H5 0.5869 0.9370 0.8101 0.050 Uiso calc R 1 A .
C C6 0.60898(10) 0.8257(4) 0.7446(2) 0.0324(8) Uani d . 1 A .
H H6 0.6352 0.8445 0.7809 0.039 Uiso calc R 1 . .
C C7 0.70093(8) 0.7263(3) 0.74125(19) 0.0210(6) Uani d . 1 . .
C C8 0.71841(9) 0.6630(3) 0.8197(2) 0.0254(7) Uani d . 1 A .
H H8 0.7049 0.5944 0.8337 0.030 Uiso calc R 1 . .
C C9 0.75550(10) 0.6996(4) 0.8775(2) 0.0329(8) Uani d . 1 . .
H H9 0.7670 0.6560 0.9308 0.040 Uiso calc R 1 A .
C C10 0.77560(9) 0.7981(4) 0.8582(2) 0.0321(8) Uani d . 1 A .
H H10 0.8009 0.8222 0.8977 0.038 Uiso calc R 1 . .
C C11 0.75878(10) 0.8613(4) 0.7815(2) 0.0310(8) Uani d . 1 . .
H H11 0.7726 0.9292 0.7679 0.037 Uiso calc R 1 A .
C C12 0.72155(9) 0.8269(3) 0.7230(2) 0.0275(7) Uani d . 1 A .
H H12 0.7102 0.8724 0.6704 0.033 Uiso calc R 1 . .
C C13 0.64468(9) 0.5595(3) 0.54688(19) 0.0218(6) Uani d . 1 . .
C C14 0.61920(9) 0.4569(4) 0.5032(2) 0.0289(7) Uani d . 1 A .
H H14 0.5990 0.4338 0.5170 0.035 Uiso calc R 1 . .
C C15 0.62271(11) 0.3867(4) 0.4391(2) 0.0372(8) Uani d . 1 . .
H H15 0.6048 0.3167 0.4090 0.045 Uiso calc R 1 A .
C C16 0.65208(10) 0.4186(4) 0.4192(2) 0.0360(8) Uani d . 1 A .
H H16 0.6547 0.3696 0.3761 0.043 Uiso calc R 1 . .
C C17 0.67774(10) 0.5222(4) 0.4621(2) 0.0308(8) Uani d . 1 . .
H H17 0.6978 0.5452 0.4480 0.037 Uiso calc R 1 A .
C C18 0.67411(9) 0.5921(3) 0.5256(2) 0.0253(7) Uani d . 1 A .
H H18 0.6918 0.6630 0.5550 0.030 Uiso calc R 1 . .
C C19 0.61924(8) 0.4091(3) 0.70774(19) 0.0207(6) Uani d . 1 . .
C C20 0.62011(8) 0.3120(3) 0.77441(19) 0.0208(6) Uani d . 1 . .
C C21 0.65106(8) 0.2215(3) 0.81930(19) 0.0201(6) Uani d . 1 . .
C C22 0.68306(9) 0.2038(3) 0.8023(2) 0.0245(7) Uani d . 1 . .
H H22 0.6847 0.2558 0.7589 0.029 Uiso calc R 1 . .
C C23 0.71155(9) 0.1129(4) 0.8476(2) 0.0297(7) Uani d . 1 . .
H H23 0.7328 0.1021 0.8355 0.036 Uiso calc R 1 . .
C C24 0.70965(10) 0.0351(4) 0.9119(2) 0.0329(8) Uani d . 1 . .
H H24 0.7296 -0.0282 0.9429 0.039 Uiso calc R 1 . .
C C25 0.67905(9) 0.0498(4) 0.9305(2) 0.0300(7) Uani d . 1 . .
H H25 0.6781 -0.0028 0.9743 0.036 Uiso calc R 1 . .
C C26 0.64924(8) 0.1431(3) 0.8845(2) 0.0222(7) Uani d . 1 . .
C C27 0.59012(8) 0.2362(3) 0.85988(19) 0.0203(6) Uani d . 1 . .
C C28 0.58973(8) 0.3161(3) 0.79347(19) 0.0218(6) Uani d . 1 . .
H H28 0.5683 0.3731 0.7618 0.026 Uiso calc R 1 . .
C C29 0.55701(8) 0.2372(3) 0.87918(19) 0.0206(6) Uani d . 1 . .
C C30 0.54731(9) 0.1182(3) 0.9091(2) 0.0242(7) Uani d . 1 . .
H H30 0.5627 0.0382 0.9189 0.029 Uiso calc R 1 . .
C C31 0.51552(9) 0.1148(4) 0.9249(2) 0.0273(7) Uani d . 1 . .
H H31 0.5091 0.0327 0.9445 0.033 Uiso calc R 1 . .
C C32 0.49321(9) 0.2316(4) 0.9118(2) 0.0262(7) Uani d . 1 . .
C C33 0.50289(9) 0.3521(3) 0.8844(2) 0.0254(7) Uani d . 1 . .
H H33 0.4881 0.4329 0.8772 0.030 Uiso calc R 1 . .
C C34 0.53440(8) 0.3541(3) 0.8673(2) 0.0236(7) Uani d . 1 . .
H H34 0.5406 0.4363 0.8472 0.028 Uiso calc R 1 . .
C C35 0.6218(2) 0.9877(7) 0.5981(5) 0.0383(12) Uani d PDU 0.50 A 1
H H35A 0.6321 0.9950 0.6597 0.046 Uiso calc PR 0.50 A 1
H H35B 0.5936 0.9756 0.5736 0.046 Uiso calc PR 0.50 A 1
C C36 0.6315(2) 1.1177(6) 0.5627(5) 0.0383(12) Uani d PD 0.50 A 1
H H36A 0.6593 1.1214 0.5809 0.057 Uiso calc PR 0.50 A 1
H H36B 0.6236 1.1992 0.5832 0.057 Uiso calc PR 0.50 A 1
H H36C 0.6180 1.1155 0.5014 0.057 Uiso calc PR 0.50 A 1
C C35' 0.6461(3) 1.0012(8) 0.6165(8) 0.084(3) Uani d PDU 0.50 A 2
H H35C 0.6616 1.0586 0.5973 0.101 Uiso calc PR 0.50 A 2
H H35D 0.6610 0.9883 0.6778 0.101 Uiso calc PR 0.50 A 2
C C36' 0.6073(3) 1.0809(9) 0.5981(8) 0.084(3) Uani d PD 0.50 A 2
H H36D 0.5961 1.1184 0.5412 0.126 Uiso calc PR 0.50 A 2
H H36E 0.6128 1.1561 0.6384 0.126 Uiso calc PR 0.50 A 2
H H36F 0.5890 1.0170 0.6034 0.126 Uiso calc PR 0.50 A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Sn1 C13 . . 131.51(12) ?
C1 Sn1 C7 . . 114.71(12) ?
C13 Sn1 C7 . . 112.95(11) ?
C1 Sn1 O1 . . 92.20(10) ?
C13 Sn1 O1 . . 96.45(10) ?
C7 Sn1 O1 . . 89.79(10) ?
C1 Sn1 O4 . . 86.49(11) ?
C13 Sn1 O4 . . 85.76(10) ?
C7 Sn1 O4 . . 89.14(10) ?
O1 Sn1 O4 . . 177.78(8) ?
C19 O1 Sn1 . . 117.18(19) ?
C32 O3 H3 . . 111(4) ?
C35' O4 Sn1 . . 120.6(6) ?
C35 O4 Sn1 . . 115.3(3) ?
C35' O4 H4 . . 121(3) ?
C35 O4 H4 . . 116(3) ?
Sn1 O4 H4 . . 119(3) ?
C27 N1 C26 . . 118.7(3) ?
C2 C1 C6 . . 118.9(3) ?
C2 C1 Sn1 . . 123.1(2) ?
C6 C1 Sn1 . . 117.9(2) ?
C3 C2 C1 . . 120.2(3) ?
C3 C2 H2 . . 119.9 ?
C1 C2 H2 . . 119.9 ?
C2 C3 C4 . . 120.1(4) ?
C2 C3 H3A . . 120.0 ?
C4 C3 H3A . . 120.0 ?
C5 C4 C3 . . 120.5(3) ?
C5 C4 H4A . . 119.7 ?
C3 C4 H4A . . 119.7 ?
C4 C5 C6 . . 119.8(4) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C5 C6 C1 . . 120.4(3) ?
C5 C6 H6 . . 119.8 ?
C1 C6 H6 . . 119.8 ?
C12 C7 C8 . . 118.1(3) ?
C12 C7 Sn1 . . 122.0(2) ?
C8 C7 Sn1 . . 119.9(2) ?
C9 C8 C7 . . 120.6(3) ?
C9 C8 H8 . . 119.7 ?
C7 C8 H8 . . 119.7 ?
C10 C9 C8 . . 120.6(3) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C11 C10 C9 . . 119.5(3) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C10 C11 C12 . . 120.7(3) ?
C10 C11 H11 . . 119.6 ?
C12 C11 H11 . . 119.6 ?
C7 C12 C11 . . 120.5(3) ?
C7 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C14 C13 C18 . . 118.8(3) ?
C14 C13 Sn1 . . 124.1(2) ?
C18 C13 Sn1 . . 117.0(2) ?
C13 C14 C15 . . 120.7(3) ?
C13 C14 H14 . . 119.7 ?
C15 C14 H14 . . 119.7 ?
C16 C15 C14 . . 120.1(3) ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C15 C16 C17 . . 119.9(3) ?
C15 C16 H16 . . 120.1 ?
C17 C16 H16 . . 120.1 ?
C18 C17 C16 . . 119.9(3) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C13 . . 120.7(3) ?
C17 C18 H18 . . 119.7 ?
C13 C18 H18 . . 119.7 ?
O2 C19 O1 . . 124.2(3) ?
O2 C19 C20 . . 119.9(3) ?
O1 C19 C20 . . 115.8(3) ?
C28 C20 C21 . . 119.2(3) ?
C28 C20 C19 . . 117.5(3) ?
C21 C20 C19 . . 123.3(3) ?
C20 C21 C26 . . 117.1(3) ?
C20 C21 C22 . . 124.1(3) ?
C26 C21 C22 . . 118.8(3) ?
C23 C22 C21 . . 120.7(3) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C22 C23 C24 . . 120.4(3) ?
C22 C23 H23 . . 119.8 ?
C24 C23 H23 . . 119.8 ?
C25 C24 C23 . . 120.6(3) ?
C25 C24 H24 . . 119.7 ?
C23 C24 H24 . . 119.7 ?
C24 C25 C26 . . 120.0(3) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
N1 C26 C25 . . 117.8(3) ?
N1 C26 C21 . . 122.7(3) ?
C25 C26 C21 . . 119.5(3) ?
N1 C27 C28 . . 121.7(3) ?
N1 C27 C29 . . 117.5(3) ?
C28 C27 C29 . . 120.7(3) ?
C20 C28 C27 . . 120.5(3) ?
C20 C28 H28 . . 119.8 ?
C27 C28 H28 . . 119.8 ?
C34 C29 C30 . . 118.2(3) ?
C34 C29 C27 . . 121.9(3) ?
C30 C29 C27 . . 119.9(3) ?
C31 C30 C29 . . 121.1(3) ?
C31 C30 H30 . . 119.4 ?
C29 C30 H30 . . 119.4 ?
C32 C31 C30 . . 119.7(3) ?
C32 C31 H31 . . 120.1 ?
C30 C31 H31 . . 120.1 ?
O3 C32 C31 . . 117.3(3) ?
O3 C32 C33 . . 122.5(3) ?
C31 C32 C33 . . 120.2(3) ?
C32 C33 C34 . . 119.8(3) ?
C32 C33 H33 . . 120.1 ?
C34 C33 H33 . . 120.1 ?
C33 C34 C29 . . 120.9(3) ?
C33 C34 H34 . . 119.5 ?
C29 C34 H34 . . 119.5 ?
O4 C35 C36 . . 107.4(5) ?
O4 C35 H35A . . 110.2 ?
C36 C35 H35A . . 110.2 ?
O4 C35 H35B . . 110.2 ?
C36 C35 H35B . . 110.2 ?
H35A C35 H35B . . 108.5 ?
O4 C35' C36' . . 113.3(8) ?
O4 C35' H35C . . 108.9 ?
C36' C35' H35C . . 108.9 ?
O4 C35' H35D . . 108.9 ?
C36' C35' H35D . . 108.9 ?
H35C C35' H35D . . 107.7 ?
C35' C36' H36D . . 109.5 ?
C35' C36' H36E . . 109.5 ?
H36D C36' H36E . . 109.5 ?
C35' C36' H36F . . 109.5 ?
H36D C36' H36F . . 109.5 ?
H36E C36' H36F . . 109.5 ?
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 C1 . 2.120(3) ?
Sn1 C13 . 2.131(3) ?
Sn1 C7 . 2.138(3) ?
Sn1 O1 . 2.193(2) ?
Sn1 O4 . 2.363(2) ?
O1 C19 . 1.279(3) ?
O2 C19 . 1.245(4) ?
O3 C32 . 1.363(4) ?
O3 H3 . 0.846(10) ?
O4 C35' . 1.454(7) ?
O4 C35 . 1.502(6) ?
O4 H4 . 0.844(10) ?
N1 C27 . 1.330(4) ?
N1 C26 . 1.374(4) ?
C1 C2 . 1.393(5) ?
C1 C6 . 1.399(5) ?
C2 C3 . 1.386(5) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.391(6) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.368(6) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.396(5) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C12 . 1.393(4) ?
C7 C8 . 1.396(4) ?
C8 C9 . 1.394(5) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.376(5) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.371(5) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.396(5) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.377(5) ?
C13 C18 . 1.397(4) ?
C14 C15 . 1.391(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.377(5) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.384(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.382(4) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.509(4) ?
C20 C28 . 1.371(4) ?
C20 C21 . 1.416(4) ?
C21 C26 . 1.419(4) ?
C21 C22 . 1.420(4) ?
C22 C23 . 1.365(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.405(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.380(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.411(4) ?
C25 H25 . 0.9500 ?
C27 C28 . 1.412(4) ?
C27 C29 . 1.477(4) ?
C28 H28 . 0.9500 ?
C29 C34 . 1.395(4) ?
C29 C30 . 1.396(4) ?
C30 C31 . 1.387(4) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.385(5) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.386(5) ?
C33 C34 . 1.391(4) ?
C33 H33 . 0.9500 ?
C34 H34 . 0.9500 ?
C35 C36 . 1.537(7) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C35' C36' . 1.595(13) ?
C35' H35C . 0.9900 ?
C35' H35D . 0.9900 ?
C36' H36D . 0.9800 ?
C36' H36E . 0.9800 ?
C36' H36F . 0.9800 ?
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
O3 H3 O2 2_656 0.850(10) 1.83(2) 2.661(3) 166(6) yes
O4 H4 N1 6_565 0.840(10) 1.950(10) 2.789(4) 175(4) 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 C19 . . . . 53.6(2) ?
C13 Sn1 O1 C19 . . . . -78.6(2) ?
C7 Sn1 O1 C19 . . . . 168.4(2) ?
C1 Sn1 O4 C35' . . . . 61.0(6) ?
C13 Sn1 O4 C35' . . . . -166.9(6) ?
C7 Sn1 O4 C35' . . . . -53.8(6) ?
C1 Sn1 O4 C35 . . . . 23.0(4) ?
C13 Sn1 O4 C35 . . . . 155.1(4) ?
C7 Sn1 O4 C35 . . . . -91.8(4) ?
C13 Sn1 C1 C2 . . . . 9.9(4) ?
C7 Sn1 C1 C2 . . . . 178.5(3) ?
O1 Sn1 C1 C2 . . . . -90.7(3) ?
O4 Sn1 C1 C2 . . . . 91.1(3) ?
C13 Sn1 C1 C6 . . . . -170.3(2) ?
C7 Sn1 C1 C6 . . . . -1.7(3) ?
O1 Sn1 C1 C6 . . . . 89.1(3) ?
O4 Sn1 C1 C6 . . . . -89.1(3) ?
C6 C1 C2 C3 . . . . 0.5(5) ?
Sn1 C1 C2 C3 . . . . -179.7(3) ?
C1 C2 C3 C4 . . . . -0.9(6) ?
C2 C3 C4 C5 . . . . 1.0(7) ?
C3 C4 C5 C6 . . . . -0.7(7) ?
C4 C5 C6 C1 . . . . 0.2(6) ?
C2 C1 C6 C5 . . . . -0.1(5) ?
Sn1 C1 C6 C5 . . . . -180.0(3) ?
C1 Sn1 C7 C12 . . . . -103.7(3) ?
C13 Sn1 C7 C12 . . . . 67.1(3) ?
O1 Sn1 C7 C12 . . . . 164.0(3) ?
O4 Sn1 C7 C12 . . . . -17.9(3) ?
C1 Sn1 C7 C8 . . . . 78.2(3) ?
C13 Sn1 C7 C8 . . . . -111.0(3) ?
O1 Sn1 C7 C8 . . . . -14.1(2) ?
O4 Sn1 C7 C8 . . . . 163.9(3) ?
C12 C7 C8 C9 . . . . -0.3(5) ?
Sn1 C7 C8 C9 . . . . 177.9(3) ?
C7 C8 C9 C10 . . . . -0.3(5) ?
C8 C9 C10 C11 . . . . 0.4(5) ?
C9 C10 C11 C12 . . . . 0.2(5) ?
C8 C7 C12 C11 . . . . 0.9(5) ?
Sn1 C7 C12 C11 . . . . -177.3(2) ?
C10 C11 C12 C7 . . . . -0.8(5) ?
C1 Sn1 C13 C14 . . . . -43.2(3) ?
C7 Sn1 C13 C14 . . . . 148.0(3) ?
O1 Sn1 C13 C14 . . . . 55.5(3) ?
O4 Sn1 C13 C14 . . . . -124.7(3) ?
C1 Sn1 C13 C18 . . . . 141.4(2) ?
C7 Sn1 C13 C18 . . . . -27.4(3) ?
O1 Sn1 C13 C18 . . . . -119.9(2) ?
O4 Sn1 C13 C18 . . . . 59.9(2) ?
C18 C13 C14 C15 . . . . 0.1(5) ?
Sn1 C13 C14 C15 . . . . -175.3(3) ?
C13 C14 C15 C16 . . . . 0.6(6) ?
C14 C15 C16 C17 . . . . -1.1(6) ?
C15 C16 C17 C18 . . . . 0.9(5) ?
C16 C17 C18 C13 . . . . -0.2(5) ?
C14 C13 C18 C17 . . . . -0.3(5) ?
Sn1 C13 C18 C17 . . . . 175.4(2) ?
Sn1 O1 C19 O2 . . . . 15.7(4) ?
Sn1 O1 C19 C20 . . . . -161.42(19) ?
O2 C19 C20 C28 . . . . -46.6(4) ?
O1 C19 C20 C28 . . . . 130.7(3) ?
O2 C19 C20 C21 . . . . 135.5(3) ?
O1 C19 C20 C21 . . . . -47.2(4) ?
C28 C20 C21 C26 . . . . -2.3(4) ?
C19 C20 C21 C26 . . . . 175.5(3) ?
C28 C20 C21 C22 . . . . 176.8(3) ?
C19 C20 C21 C22 . . . . -5.3(5) ?
C20 C21 C22 C23 . . . . -179.0(3) ?
C26 C21 C22 C23 . . . . 0.1(5) ?
C21 C22 C23 C24 . . . . 0.0(5) ?
C22 C23 C24 C25 . . . . -0.3(6) ?
C23 C24 C25 C26 . . . . 0.3(5) ?
C27 N1 C26 C25 . . . . -176.6(3) ?
C27 N1 C26 C21 . . . . 3.5(4) ?
C24 C25 C26 N1 . . . . 180.0(3) ?
C24 C25 C26 C21 . . . . -0.2(5) ?
C20 C21 C26 N1 . . . . -1.0(4) ?
C22 C21 C26 N1 . . . . 179.8(3) ?
C20 C21 C26 C25 . . . . 179.1(3) ?
C22 C21 C26 C25 . . . . -0.1(5) ?
C26 N1 C27 C28 . . . . -2.7(4) ?
C26 N1 C27 C29 . . . . 175.0(3) ?
C21 C20 C28 C27 . . . . 3.2(5) ?
C19 C20 C28 C27 . . . . -174.8(3) ?
N1 C27 C28 C20 . . . . -0.7(5) ?
C29 C27 C28 C20 . . . . -178.3(3) ?
N1 C27 C29 C34 . . . . 149.5(3) ?
C28 C27 C29 C34 . . . . -32.8(4) ?
N1 C27 C29 C30 . . . . -31.4(4) ?
C28 C27 C29 C30 . . . . 146.3(3) ?
C34 C29 C30 C31 . . . . 1.5(5) ?
C27 C29 C30 C31 . . . . -177.6(3) ?
C29 C30 C31 C32 . . . . -0.9(5) ?
C30 C31 C32 O3 . . . . -179.8(3) ?
C30 C31 C32 C33 . . . . -0.9(5) ?
O3 C32 C33 C34 . . . . -179.1(3) ?
C31 C32 C33 C34 . . . . 2.1(5) ?
C32 C33 C34 C29 . . . . -1.4(5) ?
C30 C29 C34 C33 . . . . -0.3(5) ?
C27 C29 C34 C33 . . . . 178.8(3) ?
C35' O4 C35 C36 . . . . 55.8(11) ?
Sn1 O4 C35 C36 . . . . 163.7(4) ?
C35 O4 C35' C36' . . . . -10.5(8) ?
Sn1 O4 C35' C36' . . . . -101.1(9) ?
