# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_776r
_database_code_depnum_ccdc_archive 'CCDC 2004064'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H19 N O4 Sn'
_chemical_formula_weight         420.02

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.142(2)
_cell_length_b                   9.455(2)
_cell_length_c                   11.142(3)
_cell_angle_alpha                104.291(4)
_cell_angle_beta                 107.472(4)
_cell_angle_gamma                91.291(4)
_cell_volume                     885.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    3259
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.02
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.461
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7115
_exptl_absorpt_correction_T_max  0.7789
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8642
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.988
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3118
_reflns_number_gt                2821
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+0.3363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3118
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sn1 Sn 0.19911(3) 0.35982(3) 0.78238(2) 0.04892(12) Uani 1 1 d . . . . .
C1 C 0.2600(4) 0.5733(4) 0.7688(3) 0.0468(8) Uani 1 1 d . . . . .
C12 C 0.4816(4) 0.2429(4) 0.7396(4) 0.0552(9) Uani 1 1 d . . . . .
C7 C -0.0179(4) 0.6287(4) 0.7293(4) 0.0509(9) Uani 1 1 d . . . . .
H7 H -0.047861 0.694706 0.798772 0.061 Uiso 1 1 calc R U . . .
C2 C 0.1477(4) 0.6699(4) 0.7466(4) 0.0476(8) Uani 1 1 d . . . . .
C16 C 0.7794(5) -0.0180(5) 0.7046(5) 0.0672(11) Uani 1 1 d . . . . .
H16 H 0.807096 -0.077567 0.636692 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1878(5) 0.8104(5) 0.7425(5) 0.0672(11) Uani 1 1 d . . . . .
H3 H 0.112682 0.874475 0.728033 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4104(5) 0.6222(5) 0.7865(4) 0.0644(11) Uani 1 1 d . . . . .
H6 H 0.486680 0.559327 0.801550 0.077 Uiso 1 1 calc R U . . .
C11 C 0.1646(6) 0.3535(6) 0.9607(5) 0.0823(14) Uani 1 1 d . . . . .
H11A H 0.216809 0.276045 0.991347 0.123 Uiso 1 1 calc R U . . .
H11B H 0.056248 0.335896 0.947271 0.123 Uiso 1 1 calc R U . . .
H11C H 0.204970 0.445590 1.024418 0.123 Uiso 1 1 calc R U . . .
C10 C 0.0838(5) 0.1836(4) 0.6190(4) 0.0684(11) Uani 1 1 d . . . . .
H10A H 0.148437 0.105240 0.613281 0.103 Uiso 1 1 calc R U . . .
H10B H 0.061301 0.216402 0.541037 0.103 Uiso 1 1 calc R U . . .
H10C H -0.010609 0.149306 0.628575 0.103 Uiso 1 1 calc R U . . .
C14 C 0.6912(5) 0.1489(4) 0.8982(4) 0.0615(10) Uani 1 1 d . . . . .
H14 H 0.663178 0.203957 0.967915 0.074 Uiso 1 1 calc R U . . .
C13 C 0.6151(4) 0.1533(4) 0.7723(4) 0.0509(9) Uani 1 1 d . . . . .
C15 C 0.8099(5) 0.0611(5) 0.9188(4) 0.0716(12) Uani 1 1 d . . . . .
H15 H 0.861579 0.060339 1.004322 0.086 Uiso 1 1 calc R U . . .
C8 C -0.1969(5) 0.4304(6) 0.6433(8) 0.115(2) Uani 1 1 d . . . . .
H8A H -0.264511 0.405031 0.689051 0.138 Uiso 1 1 calc R U . . .
H8B H -0.193880 0.344023 0.576046 0.138 Uiso 1 1 calc R U . . .
C17 C 0.6619(5) 0.0687(4) 0.6728(4) 0.0579(10) Uani 1 1 d . . . . .
H17 H 0.615353 0.070234 0.586657 0.069 Uiso 1 1 calc R U . . .
C9 C -0.2520(6) 0.5484(6) 0.5862(5) 0.0849(15) Uani 1 1 d . . . . .
H9A H -0.305971 0.511584 0.493412 0.102 Uiso 1 1 calc R U . . .
H9B H -0.320204 0.602219 0.628339 0.102 Uiso 1 1 calc R U . . .
C4 C 0.3383(6) 0.8551(5) 0.7596(6) 0.0848(15) Uani 1 1 d . . . . .
H4 H 0.364479 0.949172 0.755877 0.102 Uiso 1 1 calc R U . . .
C5 C 0.4503(5) 0.7621(5) 0.7822(5) 0.0815(14) Uani 1 1 d . . . . .
H5 H 0.552321 0.793114 0.794576 0.098 Uiso 1 1 calc R U . . .
O1 O -0.0449(3) 0.4818(3) 0.7327(3) 0.0627(7) Uani 1 1 d . . . . .
O2 O -0.1132(3) 0.6381(4) 0.6096(3) 0.0797(9) Uani 1 1 d . . . . .
N1 N 0.8553(4) -0.0220(4) 0.8251(4) 0.0748(10) Uani 1 1 d . . . . .
O3 O 0.4203(3) 0.2855(3) 0.8323(3) 0.0619(7) Uani 1 1 d . . . . .
O4 O 0.4359(4) 0.2667(4) 0.6332(3) 0.0784(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sn1 C10 2.114(4) . ?
Sn1 O3 2.115(3) . ?
Sn1 C11 2.118(4) . ?
Sn1 C1 2.135(4) . ?
Sn1 O1 2.510(3) . ?
C1 C6 1.381(5) . ?
C1 C2 1.396(5) . ?
C12 O4 1.213(5) . ?
C12 O3 1.302(5) . ?
C12 C13 1.507(5) . ?
C7 O2 1.382(4) . ?
C7 O1 1.417(4) . ?
C7 C2 1.497(5) . ?
C7 H7 0.9800 . ?
C2 C3 1.386(5) . ?
C16 N1 1.325(6) . ?
C16 C17 1.380(6) . ?
C16 H16 0.9300 . ?
C3 C4 1.373(6) . ?
C3 H3 0.9300 . ?
C6 C5 1.380(6) . ?
C6 H6 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C14 C13 1.378(5) . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C13 C17 1.383(5) . ?
C15 N1 1.322(6) . ?
C15 H15 0.9300 . ?
C8 O1 1.435(6) . ?
C8 C9 1.445(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 H17 0.9300 . ?
C9 O2 1.429(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 C5 1.371(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?

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
C10 Sn1 O3 99.25(15) . . ?
C10 Sn1 C11 115.8(2) . . ?
O3 Sn1 C11 93.77(15) . . ?
C10 Sn1 C1 123.70(16) . . ?
O3 Sn1 C1 99.75(12) . . ?
C11 Sn1 C1 115.13(18) . . ?
C10 Sn1 O1 87.00(14) . . ?
O3 Sn1 O1 172.37(10) . . ?
C11 Sn1 O1 87.37(14) . . ?
C1 Sn1 O1 73.00(11) . . ?
C6 C1 C2 118.2(3) . . ?
C6 C1 Sn1 121.7(3) . . ?
C2 C1 Sn1 120.1(3) . . ?
O4 C12 O3 124.9(4) . . ?
O4 C12 C13 120.8(4) . . ?
O3 C12 C13 114.3(4) . . ?
O2 C7 O1 105.8(3) . . ?
O2 C7 C2 111.4(3) . . ?
O1 C7 C2 112.1(3) . . ?
O2 C7 H7 109.1 . . ?
O1 C7 H7 109.1 . . ?
C2 C7 H7 109.1 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 C7 117.4(3) . . ?
C1 C2 C7 122.3(3) . . ?
N1 C16 C17 124.4(4) . . ?
N1 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C6 C1 121.5(4) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
Sn1 C11 H11A 109.5 . . ?
Sn1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Sn1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Sn1 C10 H10A 109.5 . . ?
Sn1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Sn1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C14 C15 118.5(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C13 C17 118.0(3) . . ?
C14 C13 C12 122.5(4) . . ?
C17 C13 C12 119.5(4) . . ?
N1 C15 C14 124.5(4) . . ?
N1 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
O1 C8 C9 106.9(4) . . ?
O1 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C16 C17 C13 118.4(4) . . ?
C16 C17 H17 120.8 . . ?
C13 C17 H17 120.8 . . ?
O2 C9 C8 103.0(4) . . ?
O2 C9 H9A 111.2 . . ?
C8 C9 H9A 111.2 . . ?
O2 C9 H9B 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 O1 C8 105.4(3) . . ?
C7 O1 Sn1 112.3(2) . . ?
C8 O1 Sn1 132.3(3) . . ?
C7 O2 C9 105.1(3) . . ?
C15 N1 C16 116.1(4) . . ?
C12 O3 Sn1 117.7(2) . . ?

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
C6 C1 C2 C3 0.1(6) . . . . ?
Sn1 C1 C2 C3 177.7(3) . . . . ?
C6 C1 C2 C7 -178.6(4) . . . . ?
Sn1 C1 C2 C7 -1.0(5) . . . . ?
O2 C7 C2 C3 60.4(5) . . . . ?
O1 C7 C2 C3 178.8(4) . . . . ?
O2 C7 C2 C1 -120.9(4) . . . . ?
O1 C7 C2 C1 -2.5(5) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C7 C2 C3 C4 179.0(4) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
Sn1 C1 C6 C5 -177.7(4) . . . . ?
C15 C14 C13 C17 0.2(6) . . . . ?
C15 C14 C13 C12 178.5(4) . . . . ?
O4 C12 C13 C14 166.1(4) . . . . ?
O3 C12 C13 C14 -16.1(5) . . . . ?
O4 C12 C13 C17 -15.6(6) . . . . ?
O3 C12 C13 C17 162.2(4) . . . . ?
C13 C14 C15 N1 -1.1(7) . . . . ?
N1 C16 C17 C13 -2.7(7) . . . . ?
C14 C13 C17 C16 1.5(6) . . . . ?
C12 C13 C17 C16 -176.8(4) . . . . ?
O1 C8 C9 O2 19.6(7) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C1 C6 C5 C4 -0.2(8) . . . . ?
O2 C7 O1 C8 -24.3(5) . . . . ?
C2 C7 O1 C8 -146.0(4) . . . . ?
O2 C7 O1 Sn1 125.8(3) . . . . ?
C2 C7 O1 Sn1 4.2(4) . . . . ?
C9 C8 O1 C7 2.3(6) . . . . ?
C9 C8 O1 Sn1 -139.3(4) . . . . ?
O1 C7 O2 C9 37.4(4) . . . . ?
C2 C7 O2 C9 159.5(4) . . . . ?
C8 C9 O2 C7 -34.9(6) . . . . ?
C14 C15 N1 C16 0.1(7) . . . . ?
C17 C16 N1 C15 1.8(7) . . . . ?
O4 C12 O3 Sn1 14.1(6) . . . . ?
C13 C12 O3 Sn1 -163.6(2) . . . . ?

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.073

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_774r
_database_code_depnum_ccdc_archive 'CCDC 2004067'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H19 N O4 Sn'
_chemical_formula_sum            'C17 H19 N O4 Sn'
_chemical_formula_weight         420.02

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.942(2)
_cell_length_b                   10.955(2)
_cell_length_c                   11.156(3)
_cell_angle_alpha                118.128(4)
_cell_angle_beta                 98.558(4)
_cell_angle_gamma                105.645(4)
_cell_volume                     877.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2205
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      20.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.474
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Bruker, 2001'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8608
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3126
_reflns_number_gt                2584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3126
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Sn1 Sn 0.41089(4) 0.73119(3) 0.18288(3) 0.05605(16) Uani 1 1 d . . . . .
C2 C 0.6074(5) 0.9878(5) 0.1566(4) 0.0504(11) Uani 1 1 d . . . . .
C1 C 0.4920(5) 0.9518(5) 0.2186(4) 0.0509(10) Uani 1 1 d . . . . .
C3 C 0.6660(5) 1.1278(5) 0.1734(5) 0.0583(12) Uani 1 1 d . . . . .
H3 H 0.743874 1.149421 0.131933 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4353(6) 1.0615(5) 0.2972(5) 0.0621(12) Uani 1 1 d . . . . .
H6 H 0.357657 1.040559 0.339143 0.074 Uiso 1 1 calc R U . . .
C4 C 0.6081(6) 1.2343(6) 0.2516(5) 0.0635(13) Uani 1 1 d . . . . .
H4 H 0.645861 1.328147 0.262931 0.076 Uiso 1 1 calc R U . . .
C10 C 0.2411(6) 0.5559(6) -0.0197(5) 0.0691(13) Uani 1 1 d . . . . .
H10A H 0.257753 0.464820 -0.045675 0.104 Uiso 1 1 calc R U . . .
H10B H 0.256478 0.580783 -0.090020 0.104 Uiso 1 1 calc R U . . .
H10C H 0.131574 0.541926 -0.016094 0.104 Uiso 1 1 calc R U . . .
C7 C 0.6650(5) 0.8691(6) 0.0712(5) 0.0542(11) Uani 1 1 d . . . . .
C5 C 0.4918(6) 1.1999(6) 0.3139(5) 0.0650(13) Uani 1 1 d . . . . .
H5 H 0.452466 1.271639 0.367219 0.078 Uiso 1 1 calc R U . . .
O1 O 0.6121(4) 0.7432(4) 0.0543(4) 0.0641(9) Uani 1 1 d . . . . .
O2 O 0.7744(4) 0.9072(4) 0.0152(3) 0.0653(9) Uani 1 1 d . . . . .
O3 O 0.2580(4) 0.7834(4) 0.3117(4) 0.0656(9) Uani 1 1 d . . . . .
O4 O 0.1805(5) 0.5544(4) 0.2739(4) 0.0790(11) Uani 1 1 d . . . . .
N1 N -0.0977(6) 0.8045(6) 0.6211(5) 0.0751(12) Uani 1 1 d . . . . .
C12 C 0.1782(6) 0.6797(6) 0.3294(5) 0.0585(12) Uani 1 1 d . . . . .
C13 C 0.0808(5) 0.7242(5) 0.4299(5) 0.0524(11) Uani 1 1 d . . . . .
C14 C -0.0267(6) 0.6192(6) 0.4433(5) 0.0625(12) Uani 1 1 d . . . . .
H14 H -0.043072 0.518435 0.388003 0.075 Uiso 1 1 calc R U . . .
C15 C -0.1111(6) 0.6656(7) 0.5410(6) 0.0758(15) Uani 1 1 d . . . . .
H15 H -0.181773 0.592943 0.549835 0.091 Uiso 1 1 calc R U . . .
C17 C 0.0977(6) 0.8711(6) 0.5136(5) 0.0608(12) Uani 1 1 d . . . . .
H17 H 0.169250 0.946565 0.508613 0.073 Uiso 1 1 calc R U . . .
C16 C 0.0050(7) 0.9042(7) 0.6060(5) 0.0715(14) Uani 1 1 d . . . . .
H16 H 0.016406 1.003593 0.660898 0.086 Uiso 1 1 calc R U . . .
C11 C 0.5702(7) 0.6857(7) 0.3011(5) 0.0776(15) Uani 1 1 d . . . . .
H11A H 0.541996 0.579249 0.251969 0.116 Uiso 1 1 calc R U . . .
H11B H 0.559621 0.722133 0.394965 0.116 Uiso 1 1 calc R U . . .
H11C H 0.681456 0.735035 0.309938 0.116 Uiso 1 1 calc R U . . .
C8 C 0.8355(7) 0.7926(6) -0.0737(6) 0.0740(15) Uani 1 1 d . . . . .
H8A H 0.750249 0.692914 -0.120764 0.089 Uiso 1 1 calc R U . . .
H8B H 0.863199 0.808674 -0.147368 0.089 Uiso 1 1 calc R U . . .
C9 C 0.9830(7) 0.8041(6) 0.0191(6) 0.0813(16) Uani 1 1 d . . . . .
H9A H 1.061671 0.906162 0.074553 0.122 Uiso 1 1 calc R U . . .
H9B H 1.030741 0.739784 -0.039881 0.122 Uiso 1 1 calc R U . . .
H9C H 0.951738 0.773887 0.082726 0.122 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sn1 C10 2.101(5) . ?
Sn1 C11 2.112(5) . ?
Sn1 O3 2.120(3) . ?
Sn1 C1 2.142(5) . ?
Sn1 O1 2.476(3) . ?
C2 C3 1.389(6) . ?
C2 C1 1.395(6) . ?
C2 C7 1.485(6) . ?
C1 C6 1.393(6) . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C6 C5 1.372(6) . ?
C6 H6 0.9300 . ?
C4 C5 1.399(7) . ?
C4 H4 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 O1 1.241(6) . ?
C7 O2 1.314(5) . ?
C5 H5 0.9300 . ?
O2 C8 1.489(6) . ?
O3 C12 1.286(6) . ?
O4 C12 1.219(6) . ?
N1 C15 1.310(7) . ?
N1 C16 1.321(7) . ?
C12 C13 1.502(6) . ?
C13 C14 1.370(6) . ?
C13 C17 1.376(6) . ?
C14 C15 1.395(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 C16 1.394(6) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 C9 1.486(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
C10 Sn1 C11 119.9(2) . . ?
C10 Sn1 O3 102.58(16) . . ?
C11 Sn1 O3 100.23(16) . . ?
C10 Sn1 C1 116.50(18) . . ?
C11 Sn1 C1 117.8(2) . . ?
O3 Sn1 C1 90.99(14) . . ?
C10 Sn1 O1 85.96(15) . . ?
C11 Sn1 O1 86.38(16) . . ?
O3 Sn1 O1 164.37(12) . . ?
C1 Sn1 O1 73.43(13) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 C7 121.2(4) . . ?
C1 C2 C7 116.9(4) . . ?
C6 C1 C2 117.4(4) . . ?
C6 C1 Sn1 124.5(3) . . ?
C2 C1 Sn1 118.0(3) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C6 C1 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
Sn1 C10 H10A 109.5 . . ?
Sn1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Sn1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C7 O2 123.1(4) . . ?
O1 C7 C2 121.7(4) . . ?
O2 C7 C2 115.3(4) . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 O1 Sn1 110.0(3) . . ?
C7 O2 C8 118.0(4) . . ?
C12 O3 Sn1 116.4(3) . . ?
C15 N1 C16 115.7(4) . . ?
O4 C12 O3 124.8(4) . . ?
O4 C12 C13 120.3(4) . . ?
O3 C12 C13 115.0(4) . . ?
C14 C13 C17 117.5(4) . . ?
C14 C13 C12 120.7(4) . . ?
C17 C13 C12 121.8(4) . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 124.5(5) . . ?
N1 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
C13 C17 C16 118.5(5) . . ?
C13 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N1 C16 C17 124.7(5) . . ?
N1 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?
Sn1 C11 H11A 109.5 . . ?
Sn1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Sn1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C8 O2 109.7(4) . . ?
C9 C8 H8A 109.7 . . ?
O2 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
O2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
C3 C2 C1 C6 0.8(6) . . . . ?
C7 C2 C1 C6 -179.1(4) . . . . ?
C3 C2 C1 Sn1 179.6(3) . . . . ?
C7 C2 C1 Sn1 -0.3(5) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C7 C2 C3 C4 179.1(4) . . . . ?
C2 C1 C6 C5 -0.5(7) . . . . ?
Sn1 C1 C6 C5 -179.2(4) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C2 C7 O1 -179.2(4) . . . . ?
C1 C2 C7 O1 0.7(6) . . . . ?
C3 C2 C7 O2 0.5(6) . . . . ?
C1 C2 C7 O2 -179.5(4) . . . . ?
C1 C6 C5 C4 0.2(8) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
O2 C7 O1 Sn1 179.6(3) . . . . ?
C2 C7 O1 Sn1 -0.6(5) . . . . ?
O1 C7 O2 C8 0.7(7) . . . . ?
C2 C7 O2 C8 -179.0(4) . . . . ?
Sn1 O3 C12 O4 -2.7(7) . . . . ?
Sn1 O3 C12 C13 175.7(3) . . . . ?
O4 C12 C13 C14 -10.3(7) . . . . ?
O3 C12 C13 C14 171.2(4) . . . . ?
O4 C12 C13 C17 168.4(5) . . . . ?
O3 C12 C13 C17 -10.0(7) . . . . ?
C17 C13 C14 C15 -0.8(7) . . . . ?
C12 C13 C14 C15 178.0(4) . . . . ?
C16 N1 C15 C14 -0.6(8) . . . . ?
C13 C14 C15 N1 1.3(8) . . . . ?
C14 C13 C17 C16 -0.2(7) . . . . ?
C12 C13 C17 C16 -179.0(4) . . . . ?
C15 N1 C16 C17 -0.5(8) . . . . ?
C13 C17 C16 N1 0.9(8) . . . . ?
C7 O2 C8 C9 -90.4(5) . . . . ?

_refine_diff_density_max         0.809
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.101

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_789r
_database_code_depnum_ccdc_archive 'CCDC 2004065'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H19 N O4 Sn'
_chemical_formula_weight         420.02

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.6366(11)
_cell_length_b                   11.8098(11)
_cell_length_c                   25.255(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3470.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    4200
_cell_measurement_theta_max      21.14
_cell_measurement_theta_min      2.38

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31704
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.380
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_full        25.089
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3084
_reflns_number_gt                2309
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+2.9294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3084
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Sn1 Sn 0.20126(3) 0.77952(3) 0.30678(2) 0.04550(15) Uani 1 1 d . . . . .
C7 C 0.1496(5) 0.7809(4) 0.43638(18) 0.0543(12) Uani 1 1 d . . . . .
H7 H 0.105117 0.746282 0.465094 0.065 Uiso 1 1 calc R U . . .
C3 C -0.0021(4) 0.9269(4) 0.43672(18) 0.0505(11) Uani 1 1 d . . . . .
H3 H -0.009729 0.913053 0.472796 0.061 Uiso 1 1 calc R U . . .
C1 C 0.0890(4) 0.8832(3) 0.35318(16) 0.0436(10) Uani 1 1 d . . . . .
C5 C -0.0583(4) 1.0276(4) 0.35963(19) 0.0549(12) Uani 1 1 d . . . . .
H5 H -0.103280 1.082465 0.343246 0.066 Uiso 1 1 calc R U . . .
C2 C 0.0770(4) 0.8651(3) 0.40759(16) 0.0438(10) Uani 1 1 d . . . . .
C6 C 0.0195(4) 0.9658(4) 0.33024(18) 0.0517(11) Uani 1 1 d . . . . .
H6 H 0.025708 0.979694 0.294104 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2870(5) 0.6462(5) 0.4291(2) 0.0754(17) Uani 1 1 d . . . . .
H8A H 0.346005 0.622618 0.404309 0.090 Uiso 1 1 calc R U . . .
H8B H 0.263108 0.581269 0.449917 0.090 Uiso 1 1 calc R U . . .
C4 C -0.0695(4) 1.0083(4) 0.4133(2) 0.0582(13) Uani 1 1 d . . . . .
H4 H -0.121902 1.049619 0.433334 0.070 Uiso 1 1 calc R U . . .
O1 O 0.1910(3) 0.6960(3) 0.40193(14) 0.0614(9) Uani 1 1 d . . . . .
O2 O 0.2494(4) 0.8316(3) 0.45697(16) 0.0841(12) Uani 1 1 d . . . . .
C9 C 0.3301(6) 0.7419(5) 0.4647(3) 0.089(2) Uani 1 1 d . . . . .
H9A H 0.331478 0.718211 0.501468 0.106 Uiso 1 1 calc R U . . .
H9B H 0.406728 0.765396 0.454393 0.106 Uiso 1 1 calc R U . . .
C12 C 0.2025(4) 0.8344(5) 0.19384(17) 0.0508(12) Uani 1 1 d . . . . .
C11 C 0.3834(4) 0.7970(4) 0.3142(2) 0.0608(14) Uani 1 1 d . . . . .
H11A H 0.414292 0.827705 0.282069 0.091 Uiso 1 1 calc R U . . .
H11B H 0.417021 0.724091 0.320849 0.091 Uiso 1 1 calc R U . . .
H11C H 0.400602 0.846898 0.343165 0.091 Uiso 1 1 calc R U . . .
C10 C 0.1337(6) 0.6190(4) 0.2866(2) 0.0773(17) Uani 1 1 d . . . . .
H10A H 0.066054 0.628604 0.265308 0.116 Uiso 1 1 calc R U . . .
H10B H 0.114340 0.578405 0.318290 0.116 Uiso 1 1 calc R U . . .
H10C H 0.190117 0.576983 0.266971 0.116 Uiso 1 1 calc R U . . .
O3 O 0.1714(3) 0.8780(3) 0.23898(12) 0.0572(8) Uani 1 1 d . . . . .
O4 O 0.2551(5) 0.7453(4) 0.18997(14) 0.0816(12) Uani 1 1 d . . . . .
C13 C 0.1660(4) 0.9010(4) 0.14652(18) 0.0508(11) Uani 1 1 d . . . . .
C14 C 0.1370(4) 1.0143(4) 0.14898(19) 0.0570(12) Uani 1 1 d . . . . .
H14 H 0.139000 1.052662 0.181131 0.068 Uiso 1 1 calc R U . . .
C17 C 0.1612(6) 0.8500(5) 0.0971(2) 0.0790(17) Uani 1 1 d . . . . .
H17 H 0.183016 0.774429 0.094586 0.095 Uiso 1 1 calc R U . . .
N1 N 0.1275(5) 0.9022(5) 0.05296(18) 0.0933(17) Uani 1 1 d . . . . .
C15 C 0.1051(5) 1.0697(5) 0.1036(2) 0.0730(15) Uani 1 1 d . . . . .
H15 H 0.086439 1.146233 0.104230 0.088 Uiso 1 1 calc R U . . .
C16 C 0.1014(6) 1.0103(6) 0.0576(2) 0.092(2) Uani 1 1 d . . . . .
H16 H 0.078785 1.048681 0.027213 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sn1 O3 2.099(3) . ?
Sn1 C10 2.115(5) . ?
Sn1 C11 2.138(5) . ?
Sn1 C1 2.139(4) . ?
C7 O2 1.406(7) . ?
C7 O1 1.412(5) . ?
C7 C2 1.493(6) . ?
C3 C4 1.373(6) . ?
C3 C2 1.386(6) . ?
C1 C6 1.394(6) . ?
C1 C2 1.398(6) . ?
C5 C6 1.379(6) . ?
C5 C4 1.382(6) . ?
C8 O1 1.437(6) . ?
C8 C9 1.529(9) . ?
O2 C9 1.429(7) . ?
C12 O4 1.221(7) . ?
C12 O3 1.302(5) . ?
C12 C13 1.493(7) . ?
C13 C14 1.381(6) . ?
C13 C17 1.387(7) . ?
C14 C15 1.372(6) . ?
C17 N1 1.332(7) . ?
N1 C16 1.318(8) . ?
C15 C16 1.356(7) . ?

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
O3 Sn1 C10 103.81(18) . . ?
O3 Sn1 C11 100.51(15) . . ?
C10 Sn1 C11 118.4(2) . . ?
O3 Sn1 C1 91.65(14) . . ?
C10 Sn1 C1 114.7(2) . . ?
C11 Sn1 C1 120.11(18) . . ?
O2 C7 O1 104.4(4) . . ?
O2 C7 C2 111.3(4) . . ?
O1 C7 C2 111.4(4) . . ?
C4 C3 C2 121.3(4) . . ?
C6 C1 C2 117.2(4) . . ?
C6 C1 Sn1 121.8(3) . . ?
C2 C1 Sn1 120.8(3) . . ?
C6 C5 C4 120.2(4) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 C7 117.9(4) . . ?
C1 C2 C7 121.6(4) . . ?
C5 C6 C1 121.9(4) . . ?
O1 C8 C9 103.5(4) . . ?
C3 C4 C5 118.9(4) . . ?
C7 O1 C8 105.2(4) . . ?
C7 O2 C9 106.1(4) . . ?
O2 C9 C8 104.6(5) . . ?
O4 C12 O3 123.4(4) . . ?
O4 C12 C13 122.2(4) . . ?
O3 C12 C13 114.4(5) . . ?
C12 O3 Sn1 116.7(3) . . ?
C14 C13 C17 116.8(5) . . ?
C14 C13 C12 123.0(4) . . ?
C17 C13 C12 120.2(5) . . ?
C15 C14 C13 119.3(5) . . ?
N1 C17 C13 124.3(6) . . ?
C16 N1 C17 116.2(5) . . ?
C16 C15 C14 118.5(6) . . ?
N1 C16 C15 124.8(6) . . ?

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
C4 C3 C2 C1 -0.9(7) . . . . ?
C4 C3 C2 C7 178.0(4) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
Sn1 C1 C2 C3 -175.2(3) . . . . ?
C6 C1 C2 C7 -178.3(4) . . . . ?
Sn1 C1 C2 C7 6.0(6) . . . . ?
O2 C7 C2 C3 -87.1(5) . . . . ?
O1 C7 C2 C3 156.8(4) . . . . ?
O2 C7 C2 C1 91.8(5) . . . . ?
O1 C7 C2 C1 -24.3(6) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
Sn1 C1 C6 C5 175.7(3) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C6 C5 C4 C3 0.1(7) . . . . ?
O2 C7 O1 C8 40.7(5) . . . . ?
C2 C7 O1 C8 160.9(4) . . . . ?
C9 C8 O1 C7 -27.0(6) . . . . ?
O1 C7 O2 C9 -37.8(5) . . . . ?
C2 C7 O2 C9 -158.1(5) . . . . ?
C7 O2 C9 C8 20.1(7) . . . . ?
O1 C8 C9 O2 4.3(7) . . . . ?
O4 C12 O3 Sn1 -6.0(7) . . . . ?
C13 C12 O3 Sn1 172.6(3) . . . . ?
O4 C12 C13 C14 -160.9(5) . . . . ?
O3 C12 C13 C14 20.5(7) . . . . ?
O4 C12 C13 C17 18.4(8) . . . . ?
O3 C12 C13 C17 -160.2(5) . . . . ?
C17 C13 C14 C15 0.2(7) . . . . ?
C12 C13 C14 C15 179.5(4) . . . . ?
C14 C13 C17 N1 -2.1(8) . . . . ?
C12 C13 C17 N1 178.6(5) . . . . ?
C13 C17 N1 C16 2.4(10) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C17 N1 C16 C15 -1.0(11) . . . . ?
C14 C15 C16 N1 -0.7(10) . . . . ?

_refine_diff_density_max         1.204
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.095

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_017richy
_database_code_depnum_ccdc_archive 'CCDC 2004066'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H15 N O3 Sn'
_chemical_formula_iupac          ?
_chemical_formula_weight         375.97
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.2969(6)
_cell_length_b                   10.3968(8)
_cell_length_c                   19.3079(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1464.78(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3440
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      29.25
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744

_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo-ImuS3.0 microfocus source'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'HELIOS optics'

_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CPAD Detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            19773
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             3644
_reflns_number_gt                3591
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0136
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0339
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_number_reflns         3644
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+0.3649P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsec
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(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'

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.30276(2) 0.47257(2) 0.46680(2) 0.01211(4) Uani d . . . 1 . .
O O1 0.2936(3) 0.68151(15) 0.53473(9) 0.0215(3) Uani d . . . 1 . .
N N1 0.3606(3) -0.1543(2) 0.33006(12) 0.0235(5) Uani d . . . 1 . .
C C1 0.3195(4) 0.4241(2) 0.57416(11) 0.0147(4) Uani d . . . 1 . .
O O2 0.3054(3) 0.27617(15) 0.44159(8) 0.0163(3) Uani d . . . 1 . .
C C2 0.3183(3) 0.5249(2) 0.62266(11) 0.0163(4) Uani d . . . 1 . .
O O3 0.3070(3) 0.33013(16) 0.32980(8) 0.0198(3) Uani d . . . 1 . .
C C3 0.3344(3) 0.5018(2) 0.69352(12) 0.0218(6) Uani d . . . 1 . .
H H3 0.332495 0.571324 0.725445 0.026 Uiso calc U . R 1 . .
C C4 0.3531(4) 0.3768(3) 0.71694(13) 0.0236(6) Uani d . . . 1 . .
H H4 0.363863 0.359817 0.765113 0.028 Uiso calc U . R 1 . .
C C5 0.3559(4) 0.2762(3) 0.66965(13) 0.0217(6) Uani d . . . 1 . .
H H5 0.369891 0.190361 0.685737 0.026 Uiso calc U . R 1 . .
C C6 0.3386(3) 0.2995(2) 0.59888(13) 0.0168(5) Uani d . . . 1 . .
H H6 0.339799 0.229482 0.567268 0.02 Uiso calc U . R 1 . .
C C7 0.3001(4) 0.6557(2) 0.59644(13) 0.0202(5) Uani d . . . 1 . .
H H7 0.292898 0.72424 0.628871 0.024 Uiso calc U . R 1 . .
C C9 0.3260(3) 0.1084(2) 0.35985(11) 0.0134(4) Uani d . . . 1 . .
C C8 0.3112(4) 0.2491(2) 0.37579(11) 0.0141(4) Uani d . . . 1 . .
C C10 0.2978(3) 0.0161(2) 0.41068(11) 0.0164(4) Uani d . . . 1 . .
H H10 0.266876 0.040708 0.456603 0.02 Uiso calc U . R 1 . .
C C11 0.3158(4) -0.1126(2) 0.39317(12) 0.0207(5) Uani d . . . 1 . .
H H11 0.294899 -0.174936 0.428278 0.025 Uiso calc U . R 1 . .
C C12 0.3887(4) -0.0634(3) 0.28160(13) 0.0222(6) Uani d . . . 1 . .
H H12 0.422437 -0.090443 0.236372 0.027 Uiso calc U . R 1 . .
C C13 0.3714(3) 0.0667(2) 0.29365(12) 0.0174(5) Uani d . . . 1 . .
H H13 0.390251 0.126858 0.257311 0.021 Uiso calc U . R 1 . .
C C14 0.5433(3) 0.5423(3) 0.41782(12) 0.0182(5) Uani d . . . 1 . .
H H14A 0.622734 0.469762 0.405645 0.027 Uiso calc U . R 1 . .
H H14B 0.608537 0.600033 0.449468 0.027 Uiso calc U . R 1 . .
H H14C 0.509649 0.589359 0.37571 0.027 Uiso calc U . R 1 . .
C C15 0.0537(3) 0.5390(3) 0.42345(12) 0.0203(5) Uani d . . . 1 . .
H H15A -0.011224 0.466889 0.40186 0.03 Uiso calc U . R 1 . .
H H15B 0.079799 0.604683 0.388401 0.03 Uiso calc U . R 1 . .
H H15C -0.022871 0.576247 0.460024 0.03 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 . 2.0993(16) ?
Sn1 C15 . 2.117(2) ?
Sn1 C14 . 2.121(2) ?
Sn1 C1 . 2.137(2) ?
Sn1 O1 . 2.5385(16) ?
O1 C7 . 1.222(3) ?
N1 C11 . 1.334(3) ?
N1 C12 . 1.346(4) ?
C1 C6 . 1.388(3) ?
C1 C2 . 1.405(3) ?
O2 C8 . 1.302(2) ?
C2 C3 . 1.394(3) ?
C2 C7 . 1.457(3) ?
O3 C8 . 1.224(3) ?
C3 C4 . 1.383(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.389(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.394(3) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C9 C10 . 1.388(3) ?
C9 C13 . 1.390(3) ?
C9 C8 . 1.499(3) ?
C10 C11 . 1.387(3) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 C13 . 1.378(4) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?

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 Sn1 C15 . . 103.52(10) ?
O2 Sn1 C14 . . 102.79(9) ?
C15 Sn1 C14 . . 114.99(9) ?
O2 Sn1 C1 . . 89.72(8) ?
C15 Sn1 C1 . . 120.63(10) ?
C14 Sn1 C1 . . 117.77(10) ?
O2 Sn1 O1 . . 162.26(6) ?
C15 Sn1 O1 . . 84.40(9) ?
C14 Sn1 O1 . . 87.69(8) ?
C1 Sn1 O1 . . 72.66(7) ?
C7 O1 Sn1 . . 108.36(14) ?
C11 N1 C12 . . 116.3(2) ?
C6 C1 C2 . . 117.9(2) ?
C6 C1 Sn1 . . 124.02(17) ?
C2 C1 Sn1 . . 118.04(17) ?
C8 O2 Sn1 . . 115.89(14) ?
C3 C2 C1 . . 121.7(2) ?
C3 C2 C7 . . 120.6(2) ?
C1 C2 C7 . . 117.7(2) ?
C4 C3 C2 . . 119.4(2) ?
C4 C3 H3 . . 120.3 ?
C2 C3 H3 . . 120.3 ?
C3 C4 C5 . . 119.6(2) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C4 C5 C6 . . 120.8(2) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C1 C6 C5 . . 120.6(2) ?
C1 C6 H6 . . 119.7 ?
C5 C6 H6 . . 119.7 ?
O1 C7 C2 . . 123.2(2) ?
O1 C7 H7 . . 118.4 ?
C2 C7 H7 . . 118.4 ?
C10 C9 C13 . . 118.0(2) ?
C10 C9 C8 . . 121.27(19) ?
C13 C9 C8 . . 120.7(2) ?
O3 C8 O2 . . 124.0(2) ?
O3 C8 C9 . . 121.62(19) ?
O2 C8 C9 . . 114.41(18) ?
C11 C10 C9 . . 118.8(2) ?
C11 C10 H10 . . 120.6 ?
C9 C10 H10 . . 120.6 ?
N1 C11 C10 . . 124.0(2) ?
N1 C11 H11 . . 118.0 ?
C10 C11 H11 . . 118.0 ?
N1 C12 C13 . . 123.9(2) ?
N1 C12 H12 . . 118.0 ?
C13 C12 H12 . . 118.0 ?
C12 C13 C9 . . 118.9(2) ?
C12 C13 H13 . . 120.5 ?
C9 C13 H13 . . 120.5 ?
Sn1 C14 H14A . . 109.5 ?
Sn1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
Sn1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Sn1 C15 H15A . . 109.5 ?
Sn1 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Sn1 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?

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
C6 C1 C2 C3 . . . . -0.5(4) ?
Sn1 C1 C2 C3 . . . . -178.02(18) ?
C6 C1 C2 C7 . . . . 179.4(2) ?
Sn1 C1 C2 C7 . . . . 1.9(3) ?
C1 C2 C3 C4 . . . . 0.4(4) ?
C7 C2 C3 C4 . . . . -179.5(2) ?
C2 C3 C4 C5 . . . . 0.1(4) ?
C3 C4 C5 C6 . . . . -0.6(4) ?
C2 C1 C6 C5 . . . . 0.0(4) ?
Sn1 C1 C6 C5 . . . . 177.40(19) ?
C4 C5 C6 C1 . . . . 0.5(4) ?
Sn1 O1 C7 C2 . . . . 2.5(3) ?
C3 C2 C7 O1 . . . . 176.7(3) ?
C1 C2 C7 O1 . . . . -3.2(4) ?
Sn1 O2 C8 O3 . . . . -3.3(4) ?
Sn1 O2 C8 C9 . . . . 176.01(16) ?
C10 C9 C8 O3 . . . . -168.3(3) ?
C13 C9 C8 O3 . . . . 12.8(4) ?
C10 C9 C8 O2 . . . . 12.4(4) ?
C13 C9 C8 O2 . . . . -166.6(2) ?
C13 C9 C10 C11 . . . . -0.2(4) ?
C8 C9 C10 C11 . . . . -179.1(2) ?
C12 N1 C11 C10 . . . . -0.2(4) ?
C9 C10 C11 N1 . . . . 0.7(4) ?
C11 N1 C12 C13 . . . . -0.9(4) ?
N1 C12 C13 C9 . . . . 1.4(4) ?
C10 C9 C13 C12 . . . . -0.8(4) ?
C8 C9 C13 C12 . . . . 178.2(2) ?

