# 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 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1588332'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H29 N O2 Sn'
_chemical_formula_weight         494.18

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                   12.1038(5)
_cell_length_b                   14.7568(6)
_cell_length_c                   15.3023(6)
_cell_angle_alpha                115.990(2)
_cell_angle_beta                 94.709(2)
_cell_angle_gamma                104.671(2)
_cell_volume                     2317.36(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.122
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30686
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10500
_reflns_number_gt                5139
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0871P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10500
_refine_ls_number_parameters     611
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1661
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          1.252
_refine_ls_shift/su_mean         0.044

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
C1 C 0.1144(4) 0.2446(4) 0.2566(3) 0.0575(11) Uani 1 1 d . . . . .
C10 C 0.2399(4) 0.2687(4) 0.2651(4) 0.0602(12) Uani 1 1 d . . . . .
C31 C 0.6671(8) 0.7927(6) 0.5106(6) 0.106(2) Uani 1 1 d . . . . .
C21 C -0.3420(13) 0.1660(10) -0.0737(13) 0.271(9) Uani 1 1 d D . . . .
H21A H -0.403965 0.143497 -0.129494 0.407 Uiso 1 1 calc R U . . .
H21B H -0.309691 0.242316 -0.039830 0.407 Uiso 1 1 calc R U . . .
H21C H -0.281850 0.135883 -0.096947 0.407 Uiso 1 1 calc R U . . .
C17 C -0.1803(4) 0.3976(4) 0.3878(3) 0.0608(12) Uani 1 1 d . . . . .
C14 C -0.0529(6) 0.5984(6) 0.4201(4) 0.0778(16) Uani 1 1 d . . . . .
C16 C -0.2203(5) 0.4830(5) 0.4343(4) 0.0742(15) Uani 1 1 d . . . . .
C12 C -0.0726(4) 0.4145(4) 0.3583(3) 0.0569(12) Uani 1 1 d . . . . .
C5 C 0.2853(5) 0.1871(5) 0.2128(4) 0.0728(14) Uani 1 1 d . . . . .
C9 C 0.3205(4) 0.3711(4) 0.3241(4) 0.0655(13) Uani 1 1 d . . . . .
C30 C 0.5553(6) 0.7363(4) 0.4467(5) 0.0860(17) Uani 1 1 d . . . . .
C13 C -0.0094(5) 0.5156(4) 0.3745(4) 0.0668(13) Uani 1 1 d . . . . .
C26 C 0.4267(5) 0.6501(4) 0.2791(4) 0.0691(13) Uani 1 1 d . . . . .
C27 C 0.3324(5) 0.6216(4) 0.3177(4) 0.0728(14) Uani 1 1 d . . . . .
C8 C 0.4401(4) 0.3906(5) 0.3292(4) 0.0814(16) Uani 1 1 d . . . . .
C15 C -0.1552(6) 0.5835(6) 0.4521(4) 0.0766(16) Uani 1 1 d . . . . .
C36 C 0.4127(5) 0.6263(4) 0.1768(4) 0.0719(14) Uani 1 1 d . . . . .
C39 C 0.4208(7) 0.5535(6) -0.1246(5) 0.0945(19) Uani 1 1 d . . . . .
C11 C 0.0692(4) 0.3291(4) 0.3043(4) 0.0590(12) Uani 1 1 d . . . . .
C35 C 0.5414(5) 0.7085(5) 0.3438(4) 0.0793(15) Uani 1 1 d . . . . .
C7 C 0.4826(6) 0.3090(6) 0.2782(5) 0.090(2) Uani 1 1 d . . . . .
C42 C 0.2159(5) 0.5333(4) -0.0536(4) 0.0746(15) Uani 1 1 d . . . . .
C6 C 0.4057(6) 0.2084(6) 0.2204(5) 0.0897(19) Uani 1 1 d . . . . .
C38 C 0.4258(6) 0.5748(5) -0.0266(4) 0.0824(16) Uani 1 1 d . . . . .
C40 C 0.3161(8) 0.5247(6) -0.1856(5) 0.101(2) Uani 1 1 d . . . . .
C2 C 0.0414(5) 0.1395(5) 0.1955(5) 0.0860(17) Uani 1 1 d . . . . .
C32 C 0.7643(9) 0.8206(6) 0.4780(7) 0.123(3) Uani 1 1 d . . . . .
C4 C 0.2062(6) 0.0831(6) 0.1501(7) 0.109(3) Uani 1 1 d . . . . .
C28 C 0.3489(7) 0.6535(5) 0.4212(4) 0.0842(17) Uani 1 1 d . . . . .
C29 C 0.4559(7) 0.7076(5) 0.4814(5) 0.093(2) Uani 1 1 d . . . . .
C37 C 0.3242(5) 0.5639(4) 0.0081(4) 0.0692(13) Uani 1 1 d . . . . .
C34 C 0.6459(7) 0.7364(7) 0.3119(7) 0.112(3) Uani 1 1 d . . . . .
C3 C 0.0906(6) 0.0603(6) 0.1413(6) 0.113(3) Uani 1 1 d . . . . .
C41 C 0.2139(7) 0.5130(5) -0.1527(4) 0.0876(18) Uani 1 1 d . . . . .
C43 C 0.0685(6) 0.3737(5) 0.0790(5) 0.0885(17) Uani 1 1 d D . . . .
H43A H 0.049471 0.364022 0.135368 0.106 Uiso 1 1 calc R U . . .
H43B H -0.002492 0.340892 0.027272 0.106 Uiso 1 1 calc R U . . .
C47 C 0.0893(6) 0.6778(5) 0.1946(5) 0.102(2) Uani 1 1 d . . . . .
H47A H 0.056876 0.691493 0.143205 0.122 Uiso 1 1 calc R U . . .
H47B H 0.027195 0.663248 0.227467 0.122 Uiso 1 1 calc R U . . .
C33 C 0.7518(8) 0.7932(8) 0.3762(9) 0.131(3) Uani 1 1 d . . . . .
C49 C 0.1584(12) 0.8811(10) 0.2996(11) 0.260(8) Uani 1 1 d D . . . .
H49A H 0.224986 0.937101 0.351174 0.312 Uiso 1 1 calc R U . . .
H49B H 0.150517 0.895982 0.244057 0.312 Uiso 1 1 calc R U . . .
C50 C 0.0528(12) 0.8774(11) 0.3381(14) 0.347(14) Uani 1 1 d D . . . .
H50A H 0.039406 0.944650 0.360077 0.521 Uiso 1 1 calc R U . . .
H50B H -0.012650 0.822068 0.286552 0.521 Uiso 1 1 calc R U . . .
H50C H 0.061540 0.863033 0.393268 0.521 Uiso 1 1 calc R U . . .
C19 C -0.2759(7) 0.1740(8) 0.0778(6) 0.140(3) Uani 1 1 d D . . . .
H19A H -0.212097 0.153171 0.049198 0.169 Uiso 1 1 calc R U . . .
H19B H -0.251501 0.251117 0.115134 0.169 Uiso 1 1 calc R U . . .
C24 C -0.3806(12) 0.0229(11) 0.3368(11) 0.201(5) Uani 1 1 d . . . . .
H24A H -0.403304 0.072349 0.319254 0.242 Uiso 1 1 calc R U . . .
H24B H -0.378557 -0.036293 0.275415 0.242 Uiso 1 1 calc R U . . .
C44 C 0.1617(10) 0.3213(9) 0.0395(9) 0.209(6) Uani 1 1 d D . . . .
H44A H 0.192723 0.350135 -0.002765 0.251 Uiso 1 1 calc R U . . .
H44B H 0.224825 0.349021 0.096959 0.251 Uiso 1 1 calc R U . . .
C18 C -0.3096(6) 0.1254(7) 0.1454(5) 0.114(2) Uani 1 1 d . . . . .
H18A H -0.329093 0.048733 0.106800 0.136 Uiso 1 1 calc R U . . .
H18B H -0.379708 0.139972 0.165743 0.136 Uiso 1 1 calc R U . . .
C48 C 0.1774(8) 0.7718(6) 0.2650(8) 0.174(4) Uani 1 1 d . . . . .
H48A H 0.247336 0.774946 0.238200 0.209 Uiso 1 1 calc R U . . .
H48B H 0.194496 0.764203 0.324014 0.209 Uiso 1 1 calc R U . . .
C46 C 0.2508(9) 0.1888(8) -0.0576(9) 0.198(5) Uani 1 1 d D . . . .
H46A H 0.238428 0.113702 -0.093772 0.297 Uiso 1 1 calc R U . . .
H46B H 0.262861 0.219066 -0.101686 0.297 Uiso 1 1 calc R U . . .
H46C H 0.318606 0.222062 -0.003896 0.297 Uiso 1 1 calc R U . . .
C45 C 0.1422(13) 0.2075(12) -0.0150(12) 0.387(17) Uani 1 1 d D . . . .
H45A H 0.073241 0.173569 -0.068958 0.464 Uiso 1 1 calc R U . . .
H45B H 0.129151 0.176574 0.029122 0.464 Uiso 1 1 calc R U . . .
C20 C -0.3879(11) 0.1304(12) -0.0058(8) 0.215(6) Uani 1 1 d D . . . .
H20A H -0.419720 0.053293 -0.037514 0.258 Uiso 1 1 calc R U . . .
H20B H -0.447820 0.160715 0.020134 0.258 Uiso 1 1 calc R U . . .
C22 C -0.1636(8) 0.1065(8) 0.3616(7) 0.134(3) Uani 1 1 d . . . . .
H22A H -0.144455 0.042644 0.322179 0.160 Uiso 1 1 calc R U . . .
H22B H -0.097000 0.154282 0.416963 0.160 Uiso 1 1 calc R U . . .
C25 C -0.4716(15) -0.0179(11) 0.3801(12) 0.269(8) Uani 1 1 d . . . . .
H25A H -0.545540 -0.051424 0.333097 0.403 Uiso 1 1 calc R U . . .
H25B H -0.452011 -0.068908 0.395875 0.403 Uiso 1 1 calc R U . . .
H25C H -0.476829 0.040043 0.439839 0.403 Uiso 1 1 calc R U . . .
C23 C -0.2595(16) 0.0778(12) 0.4010(10) 0.205(6) Uani 1 1 d . . . . .
H23A H -0.260638 0.142344 0.457454 0.246 Uiso 1 1 calc R U . . .
H23B H -0.243304 0.032261 0.427265 0.246 Uiso 1 1 calc R U . . .
N2 N 0.3176(4) 0.5825(3) 0.1076(3) 0.0692(11) Uani 1 1 d . . . . .
N1 N -0.0390(3) 0.3232(3) 0.3114(3) 0.0589(10) Uani 1 1 d . . . . .
O4 O 0.1171(3) 0.5241(3) -0.0200(3) 0.0871(11) Uani 1 1 d . . . . .
O3 O 0.2260(4) 0.5635(3) 0.2643(3) 0.0867(11) Uani 1 1 d . . . . .
O1 O -0.0728(3) 0.1104(3) 0.1822(4) 0.1126(16) Uani 1 1 d . . . . .
O2 O -0.2398(3) 0.3008(3) 0.3720(3) 0.0814(10) Uani 1 1 d . . . . .
Sn2 Sn 0.13584(3) 0.53767(3) 0.12318(3) 0.07345(16) Uani 1 1 d . . . . .
Sn1 Sn -0.18199(3) 0.17920(3) 0.27328(3) 0.07688(17) Uani 1 1 d . . . . .
H36 H 0.496(5) 0.642(4) 0.161(4) 0.080(15) Uiso 1 1 d . . . . .
H11 H 0.124(3) 0.395(3) 0.335(3) 0.037(10) Uiso 1 1 d . . . . .
H14 H -0.007(5) 0.657(4) 0.427(4) 0.077(19) Uiso 1 1 d . . . . .
H16 H -0.302(4) 0.474(4) 0.469(3) 0.071(14) Uiso 1 1 d . . . . .
H9 H 0.286(5) 0.437(4) 0.369(4) 0.102(18) Uiso 1 1 d . . . . .
H15 H -0.171(5) 0.655(5) 0.494(4) 0.099(18) Uiso 1 1 d . . . . .
H3 H 0.040(5) -0.016(5) 0.102(4) 0.101(18) Uiso 1 1 d . . . . .
H29 H 0.463(5) 0.721(4) 0.554(4) 0.088(16) Uiso 1 1 d . . . . .
H28 H 0.263(4) 0.622(4) 0.442(3) 0.076(15) Uiso 1 1 d . . . . .
H38 H 0.500(4) 0.600(4) 0.018(4) 0.071(15) Uiso 1 1 d . . . . .
H8 H 0.508(6) 0.482(5) 0.378(5) 0.12(2) Uiso 1 1 d . . . . .
H39 H 0.503(5) 0.574(4) -0.142(4) 0.081(16) Uiso 1 1 d . . . . .
H13 H 0.063(4) 0.524(4) 0.347(4) 0.076(15) Uiso 1 1 d . . . . .
H31 H 0.675(4) 0.829(4) 0.593(4) 0.086(16) Uiso 1 1 d . . . . .
H40 H 0.325(6) 0.525(5) -0.241(5) 0.11(2) Uiso 1 1 d . . . . .
H7 H 0.558(6) 0.323(5) 0.292(5) 0.11(2) Uiso 1 1 d . . . . .
H4 H 0.240(6) 0.038(5) 0.122(5) 0.12(3) Uiso 1 1 d . . . . .
H41 H 0.134(6) 0.490(5) -0.199(5) 0.12(2) Uiso 1 1 d . . . . .
H32 H 0.843(7) 0.874(6) 0.514(6) 0.14(2) Uiso 1 1 d . . . . .
H6 H 0.446(7) 0.166(7) 0.206(6) 0.15(3) Uiso 1 1 d . . . . .
H34 H 0.630(6) 0.727(5) 0.255(5) 0.11(3) Uiso 1 1 d . . . . .
H33 H 0.807(7) 0.807(6) 0.350(6) 0.08(3) Uiso 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
C1 C2 1.399(7) . ?
C1 C11 1.415(7) . ?
C1 C10 1.451(6) . ?
C10 C9 1.401(7) . ?
C10 C5 1.397(7) . ?
C31 C32 1.354(11) . ?
C31 C30 1.407(9) . ?
C31 H31 1.11(5) . ?
C21 C20 1.447(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C17 O2 1.328(6) . ?
C17 C16 1.381(7) . ?
C17 C12 1.413(7) . ?
C14 C15 1.369(9) . ?
C14 C13 1.378(8) . ?
C14 H14 0.85(5) . ?
C16 C15 1.383(8) . ?
C16 H16 1.17(5) . ?
C12 C13 1.392(7) . ?
C12 N1 1.405(6) . ?
C5 C6 1.394(8) . ?
C5 C4 1.417(9) . ?
C9 C8 1.391(7) . ?
C9 H9 1.12(6) . ?
C30 C29 1.397(9) . ?
C30 C35 1.427(8) . ?
C13 H13 1.01(5) . ?
C26 C27 1.382(7) . ?
C26 C36 1.431(7) . ?
C26 C35 1.439(7) . ?
C27 O3 1.310(6) . ?
C27 C28 1.420(7) . ?
C8 C7 1.371(9) . ?
C8 H8 1.22(6) . ?
C15 H15 1.05(6) . ?
C36 N2 1.299(6) . ?
C36 H36 1.05(5) . ?
C39 C40 1.358(9) . ?
C39 C38 1.384(8) . ?
C39 H39 1.06(5) . ?
C11 N1 1.306(5) . ?
C11 H11 0.91(4) . ?
C35 C34 1.421(10) . ?
C7 C6 1.366(10) . ?
C7 H7 0.87(6) . ?
C42 O4 1.339(7) . ?
C42 C37 1.392(7) . ?
C42 C41 1.408(7) . ?
C6 H6 0.85(8) . ?
C38 C37 1.379(8) . ?
C38 H38 0.95(5) . ?
C40 C41 1.372(9) . ?
C40 H40 0.87(6) . ?
C2 O1 1.309(6) . ?
C2 C3 1.412(8) . ?
C32 C33 1.411(13) . ?
C32 H32 1.00(8) . ?
C4 C3 1.334(9) . ?
C4 H4 0.83(7) . ?
C28 C29 1.341(9) . ?
C28 H28 1.15(5) . ?
C29 H29 1.04(5) . ?
C37 N2 1.436(6) . ?
C34 C33 1.356(11) . ?
C34 H34 0.82(6) . ?
C34 H33 1.87(8) . ?
C3 H3 1.00(6) . ?
C41 H41 1.03(6) . ?
C43 C44 1.543(8) . ?
C43 Sn2 2.110(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C47 C48 1.404(10) . ?
C47 Sn2 2.121(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C49 C50 1.450(9) . ?
C49 C48 1.548(15) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C19 C18 1.522(11) . ?
C19 C20 1.562(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C24 C25 1.466(14) . ?
C24 C23 1.496(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C44 C45 1.452(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C18 Sn1 2.090(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C46 C45 1.549(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 C23 1.407(15) . ?
C22 Sn1 2.091(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N2 Sn2 2.196(4) . ?
N1 Sn1 2.177(4) . ?
O4 Sn2 2.099(4) . ?
O3 Sn2 2.163(4) . ?
O1 Sn1 2.112(4) . ?
O2 Sn1 2.104(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
C2 C1 C11 122.0(4) . . ?
C2 C1 C10 118.8(4) . . ?
C11 C1 C10 119.0(4) . . ?
C9 C10 C5 117.0(5) . . ?
C9 C10 C1 123.3(4) . . ?
C5 C10 C1 119.7(5) . . ?
C32 C31 C30 122.5(8) . . ?
C32 C31 H31 117(3) . . ?
C30 C31 H31 119(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.4 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C17 C16 121.5(5) . . ?
O2 C17 C12 119.5(5) . . ?
C16 C17 C12 119.0(5) . . ?
C15 C14 C13 121.1(7) . . ?
C15 C14 H14 127(4) . . ?
C13 C14 H14 112(4) . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 120(2) . . ?
C15 C16 H16 119(2) . . ?
C13 C12 N1 124.8(4) . . ?
C13 C12 C17 120.1(5) . . ?
N1 C12 C17 115.1(4) . . ?
C6 C5 C10 120.6(6) . . ?
C6 C5 C4 120.8(6) . . ?
C10 C5 C4 118.6(5) . . ?
C8 C9 C10 121.3(5) . . ?
C8 C9 H9 121(3) . . ?
C10 C9 H9 118(3) . . ?
C29 C30 C31 121.9(7) . . ?
C29 C30 C35 118.4(6) . . ?
C31 C30 C35 119.7(7) . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13 122(3) . . ?
C12 C13 H13 119(3) . . ?
C27 C26 C36 121.7(5) . . ?
C27 C26 C35 119.6(5) . . ?
C36 C26 C35 118.7(5) . . ?
O3 C27 C26 124.3(5) . . ?
O3 C27 C28 115.9(6) . . ?
C26 C27 C28 119.8(6) . . ?
C7 C8 C9 120.6(6) . . ?
C7 C8 H8 120(3) . . ?
C9 C8 H8 120(3) . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 112(3) . . ?
C16 C15 H15 127(3) . . ?
N2 C36 C26 129.5(5) . . ?
N2 C36 H36 122(3) . . ?
C26 C36 H36 108(3) . . ?
C40 C39 C38 119.8(7) . . ?
C40 C39 H39 124(3) . . ?
C38 C39 H39 115(3) . . ?
N1 C11 C1 128.1(5) . . ?
N1 C11 H11 118(2) . . ?
C1 C11 H11 114(2) . . ?
C30 C35 C34 116.0(6) . . ?
C30 C35 C26 119.0(6) . . ?
C34 C35 C26 124.8(6) . . ?
C8 C7 C6 119.1(6) . . ?
C8 C7 H7 117(4) . . ?
C6 C7 H7 124(4) . . ?
O4 C42 C37 121.4(5) . . ?
O4 C42 C41 121.0(5) . . ?
C37 C42 C41 117.6(6) . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 107(5) . . ?
C5 C6 H6 130(6) . . ?
C37 C38 C39 119.9(6) . . ?
C37 C38 H38 120(3) . . ?
C39 C38 H38 120(3) . . ?
C39 C40 C41 121.2(6) . . ?
C39 C40 H40 111(4) . . ?
C41 C40 H40 127(4) . . ?
O1 C2 C1 123.2(5) . . ?
O1 C2 C3 117.1(5) . . ?
C1 C2 C3 119.6(5) . . ?
C31 C32 C33 118.4(8) . . ?
C31 C32 H32 132(4) . . ?
C33 C32 H32 108(4) . . ?
C3 C4 C5 122.2(7) . . ?
C3 C4 H4 125(5) . . ?
C5 C4 H4 113(5) . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 127(2) . . ?
C27 C28 H28 112(2) . . ?
C28 C29 C30 122.5(6) . . ?
C28 C29 H29 117(3) . . ?
C30 C29 H29 121(3) . . ?
C38 C37 C42 121.1(5) . . ?
C38 C37 N2 125.3(5) . . ?
C42 C37 N2 113.6(5) . . ?
C33 C34 C35 122.5(9) . . ?
C33 C34 H34 125(5) . . ?
C35 C34 H34 110(5) . . ?
C33 C34 H33 24(2) . . ?
C35 C34 H33 147(2) . . ?
H34 C34 H33 102(6) . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3 119(3) . . ?
C2 C3 H3 120(3) . . ?
C40 C41 C42 120.4(6) . . ?
C40 C41 H41 121(3) . . ?
C42 C41 H41 118(3) . . ?
C44 C43 Sn2 108.7(6) . . ?
C44 C43 H43A 109.9 . . ?
Sn2 C43 H43A 110.0 . . ?
C44 C43 H43B 109.9 . . ?
Sn2 C43 H43B 110.0 . . ?
H43A C43 H43B 108.3 . . ?
C48 C47 Sn2 118.0(5) . . ?
C48 C47 H47A 107.8 . . ?
Sn2 C47 H47A 107.8 . . ?
C48 C47 H47B 107.8 . . ?
Sn2 C47 H47B 107.8 . . ?
H47A C47 H47B 107.1 . . ?
C34 C33 C32 120.7(10) . . ?
C50 C49 C48 108.2(13) . . ?
C50 C49 H49A 110.0 . . ?
C48 C49 H49A 110.0 . . ?
C50 C49 H49B 110.1 . . ?
C48 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C18 C19 C20 106.1(8) . . ?
C18 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C25 C24 C23 116.2(14) . . ?
C25 C24 H24A 108.2 . . ?
C23 C24 H24A 108.3 . . ?
C25 C24 H24B 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C45 C44 C43 125.7(10) . . ?
C45 C44 H44A 105.9 . . ?
C43 C44 H44A 105.9 . . ?
C45 C44 H44B 105.8 . . ?
C43 C44 H44B 105.9 . . ?
H44A C44 H44B 106.2 . . ?
C19 C18 Sn1 115.6(5) . . ?
C19 C18 H18A 108.4 . . ?
Sn1 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
Sn1 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C47 C48 C49 120.4(8) . . ?
C47 C48 H48A 107.2 . . ?
C49 C48 H48A 107.2 . . ?
C47 C48 H48B 107.2 . . ?
C49 C48 H48B 107.3 . . ?
H48A C48 H48B 106.9 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.4 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45 C46 109.1(11) . . ?
C44 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
C44 C45 H45B 109.9 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.3 . . ?
C21 C20 C19 101.6(12) . . ?
C21 C20 H20A 111.5 . . ?
C19 C20 H20A 111.5 . . ?
C21 C20 H20B 111.4 . . ?
C19 C20 H20B 111.5 . . ?
H20A C20 H20B 109.3 . . ?
C23 C22 Sn1 117.8(7) . . ?
C23 C22 H22A 107.8 . . ?
Sn1 C22 H22A 107.8 . . ?
C23 C22 H22B 107.9 . . ?
Sn1 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23 C24 120.5(11) . . ?
C22 C23 H23A 107.2 . . ?
C24 C23 H23A 107.2 . . ?
C22 C23 H23B 107.2 . . ?
C24 C23 H23B 107.2 . . ?
H23A C23 H23B 106.9 . . ?
C36 N2 C37 120.1(4) . . ?
C36 N2 Sn2 127.7(3) . . ?
C37 N2 Sn2 112.1(3) . . ?
C11 N1 C12 122.1(4) . . ?
C11 N1 Sn1 126.1(3) . . ?
C12 N1 Sn1 111.3(3) . . ?
C42 O4 Sn2 114.9(3) . . ?
C27 O3 Sn2 131.7(3) . . ?
C2 O1 Sn1 130.9(4) . . ?
C17 O2 Sn1 114.1(3) . . ?
O4 Sn2 C43 97.4(2) . . ?
O4 Sn2 C47 97.6(2) . . ?
C43 Sn2 C47 139.2(3) . . ?
O4 Sn2 O3 157.26(16) . . ?
C43 Sn2 O3 89.0(2) . . ?
C47 Sn2 O3 91.5(2) . . ?
O4 Sn2 N2 76.88(15) . . ?
C43 Sn2 N2 111.5(2) . . ?
C47 Sn2 N2 108.8(2) . . ?
O3 Sn2 N2 80.47(15) . . ?
C22 Sn1 C18 129.1(4) . . ?
C22 Sn1 O2 98.3(3) . . ?
C18 Sn1 O2 97.8(2) . . ?
C22 Sn1 O1 93.4(3) . . ?
C18 Sn1 O1 89.5(2) . . ?
O2 Sn1 O1 157.59(16) . . ?
C22 Sn1 N1 115.3(3) . . ?
C18 Sn1 N1 115.3(3) . . ?
O2 Sn1 N1 77.03(14) . . ?
O1 Sn1 N1 80.70(15) . . ?

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
C2 C1 C10 C9 179.9(5) . . . . ?
C11 C1 C10 C9 4.6(7) . . . . ?
C2 C1 C10 C5 -0.3(7) . . . . ?
C11 C1 C10 C5 -175.6(4) . . . . ?
O2 C17 C16 C15 178.4(5) . . . . ?
C12 C17 C16 C15 -0.3(7) . . . . ?
O2 C17 C12 C13 -180.0(4) . . . . ?
C16 C17 C12 C13 -1.3(7) . . . . ?
O2 C17 C12 N1 1.4(6) . . . . ?
C16 C17 C12 N1 -179.9(4) . . . . ?
C9 C10 C5 C6 0.3(8) . . . . ?
C1 C10 C5 C6 -179.6(5) . . . . ?
C9 C10 C5 C4 -178.3(6) . . . . ?
C1 C10 C5 C4 1.9(8) . . . . ?
C5 C10 C9 C8 0.8(7) . . . . ?
C1 C10 C9 C8 -179.4(5) . . . . ?
C32 C31 C30 C29 179.7(7) . . . . ?
C32 C31 C30 C35 -1.2(10) . . . . ?
C15 C14 C13 C12 1.9(8) . . . . ?
N1 C12 C13 C14 179.0(4) . . . . ?
C17 C12 C13 C14 0.5(7) . . . . ?
C36 C26 C27 O3 6.2(9) . . . . ?
C35 C26 C27 O3 -176.1(5) . . . . ?
C36 C26 C27 C28 -175.5(5) . . . . ?
C35 C26 C27 C28 2.3(8) . . . . ?
C10 C9 C8 C7 -1.6(9) . . . . ?
C13 C14 C15 C16 -3.5(8) . . . . ?
C17 C16 C15 C14 2.7(8) . . . . ?
C27 C26 C36 N2 3.6(9) . . . . ?
C35 C26 C36 N2 -174.1(5) . . . . ?
C2 C1 C11 N1 10.1(8) . . . . ?
C10 C1 C11 N1 -174.7(4) . . . . ?
C29 C30 C35 C34 -177.8(6) . . . . ?
C31 C30 C35 C34 3.0(9) . . . . ?
C29 C30 C35 C26 -1.4(8) . . . . ?
C31 C30 C35 C26 179.5(5) . . . . ?
C27 C26 C35 C30 -0.3(8) . . . . ?
C36 C26 C35 C30 177.5(5) . . . . ?
C27 C26 C35 C34 175.8(7) . . . . ?
C36 C26 C35 C34 -6.4(9) . . . . ?
C9 C8 C7 C6 1.4(10) . . . . ?
C8 C7 C6 C5 -0.4(11) . . . . ?
C10 C5 C6 C7 -0.5(10) . . . . ?
C4 C5 C6 C7 178.0(7) . . . . ?
C40 C39 C38 C37 1.7(10) . . . . ?
C38 C39 C40 C41 -2.1(11) . . . . ?
C11 C1 C2 O1 -4.0(9) . . . . ?
C10 C1 C2 O1 -179.1(6) . . . . ?
C11 C1 C2 C3 173.3(6) . . . . ?
C10 C1 C2 C3 -1.9(9) . . . . ?
C30 C31 C32 C33 0.9(12) . . . . ?
C6 C5 C4 C3 180.0(8) . . . . ?
C10 C5 C4 C3 -1.5(12) . . . . ?
O3 C27 C28 C29 175.9(5) . . . . ?
C26 C27 C28 C29 -2.6(9) . . . . ?
C27 C28 C29 C30 0.8(10) . . . . ?
C31 C30 C29 C28 -179.7(6) . . . . ?
C35 C30 C29 C28 1.1(9) . . . . ?
C39 C38 C37 C42 -1.0(9) . . . . ?
C39 C38 C37 N2 179.3(6) . . . . ?
O4 C42 C37 C38 -179.0(5) . . . . ?
C41 C42 C37 C38 0.5(8) . . . . ?
O4 C42 C37 N2 0.7(7) . . . . ?
C41 C42 C37 N2 -179.7(5) . . . . ?
C30 C35 C34 C33 -4.9(12) . . . . ?
C26 C35 C34 C33 178.8(7) . . . . ?
C5 C4 C3 C2 -0.7(13) . . . . ?
O1 C2 C3 C4 179.8(8) . . . . ?
C1 C2 C3 C4 2.4(12) . . . . ?
C39 C40 C41 C42 1.7(11) . . . . ?
O4 C42 C41 C40 178.7(6) . . . . ?
C37 C42 C41 C40 -0.9(9) . . . . ?
C35 C34 C33 C32 4.9(15) . . . . ?
C31 C32 C33 C34 -2.7(14) . . . . ?
Sn2 C43 C44 C45 -167.6(13) . . . . ?
C20 C19 C18 Sn1 -174.7(6) . . . . ?
Sn2 C47 C48 C49 164.4(9) . . . . ?
C50 C49 C48 C47 56.1(18) . . . . ?
C43 C44 C45 C46 169.6(11) . . . . ?
C18 C19 C20 C21 -170.9(9) . . . . ?
Sn1 C22 C23 C24 45.2(16) . . . . ?
C25 C24 C23 C22 171.1(11) . . . . ?
C26 C36 N2 C37 -178.7(5) . . . . ?
C26 C36 N2 Sn2 5.2(8) . . . . ?
C38 C37 N2 C36 9.8(8) . . . . ?
C42 C37 N2 C36 -169.9(5) . . . . ?
C38 C37 N2 Sn2 -173.5(5) . . . . ?
C42 C37 N2 Sn2 6.8(6) . . . . ?
C1 C11 N1 C12 -177.7(4) . . . . ?
C1 C11 N1 Sn1 11.2(7) . . . . ?
C13 C12 N1 C11 20.4(7) . . . . ?
C17 C12 N1 C11 -161.0(4) . . . . ?
C13 C12 N1 Sn1 -167.2(4) . . . . ?
C17 C12 N1 Sn1 11.3(5) . . . . ?
C37 C42 O4 Sn2 -8.4(7) . . . . ?
C41 C42 O4 Sn2 172.1(4) . . . . ?
C26 C27 O3 Sn2 -25.4(8) . . . . ?
C28 C27 O3 Sn2 156.2(4) . . . . ?
C1 C2 O1 Sn1 -24.8(10) . . . . ?
C3 C2 O1 Sn1 157.9(5) . . . . ?
C16 C17 O2 Sn1 167.2(4) . . . . ?
C12 C17 O2 Sn1 -14.1(5) . . . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1588333'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20.50 N O2 Sn'
_chemical_formula_sum            'C29 H20.50 N O2 Sn'
_chemical_formula_weight         533.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6910(2)
_cell_length_b                   18.7892(3)
_cell_length_c                   15.7621(2)
_cell_angle_alpha                90
_cell_angle_beta                 89.9700(10)
_cell_angle_gamma                90
_cell_volume                     4647.00(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    73302
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             2140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9_diffrn_measurement_device_type
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_reflns_number            47398
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.088
_diffrn_reflns_theta_max         33.237
_diffrn_reflns_theta_full        25.242
_diffrn_orient_matrix_ub_11      -0.03057
_diffrn_orient_matrix_ub_12      -0.015231
_diffrn_orient_matrix_ub_13      -0.052608
_diffrn_orient_matrix_ub_21      0.045605
_diffrn_orient_matrix_ub_22      0.022326
_diffrn_orient_matrix_ub_23      -0.03546
_diffrn_orient_matrix_ub_31      0.032362
_diffrn_orient_matrix_ub_32      -0.045849
_diffrn_orient_matrix_ub_33      0.000209
_diffrn_measured_fraction_theta_max 0.593
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.593
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.593
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             10481
_reflns_number_gt                8928
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²+5.2581P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10481
_refine_ls_number_parameters     576
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1724
_refine_ls_wR_factor_gt          0.1573
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.109

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 0 '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 0.006 '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_
_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
C40 C -0.0088(3) 0.4818(4) 0.1539(3) 0.0589(13) Uani 1 1 d . . . . .
H40 H -0.020022 0.433263 0.151607 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2860(4) 0.6397(5) 0.1772(5) 0.086(2) Uani 1 1 d . . . . .
H15 H 0.242774 0.660429 0.145372 0.103 Uiso 1 1 calc R U . . .
C28 C 0.3005(4) 0.1579(5) 0.2467(8) 0.099(3) Uani 1 1 d . . . . .
H28 H 0.250474 0.148955 0.216968 0.118 Uiso 1 1 calc R U . . .
C51 C -0.0697(5) 0.9052(5) 0.1483(6) 0.093(2) Uani 1 1 d . . . . .
H51 H -0.038489 0.932408 0.110047 0.112 Uiso 1 1 calc R U . . .
C25 C 0.4287(4) 0.1915(4) 0.3222(5) 0.081(2) Uani 1 1 d . . . . .
H25 H 0.477572 0.200789 0.353631 0.097 Uiso 1 1 calc R U . . .
C6 C 0.6892(4) 0.5483(6) 0.5634(4) 0.098(3) Uani 1 1 d . . . . .
H6 H 0.721783 0.527287 0.605804 0.118 Uiso 1 1 calc R U . . .
C7 C 0.6933(5) 0.6332(7) 0.5585(6) 0.105(3) Uani 1 1 d . . . . .
H7 H 0.728062 0.656034 0.597778 0.127 Uiso 1 1 calc R U . . .
C8 C 0.6501(5) 0.6761(6) 0.5015(6) 0.101(3) Uani 1 1 d . . . . .
H8 H 0.651979 0.725526 0.499148 0.121 Uiso 1 1 calc R U . . .
C9 C 0.6041(4) 0.6324(5) 0.4490(5) 0.082(2) Uani 1 1 d . . . . .
H9 H 0.573239 0.654598 0.406114 0.098 Uiso 1 1 calc R U . . .
C3 C 0.5964(4) 0.3661(5) 0.4668(4) 0.0727(18) Uani 1 1 d . . . . .
H3 H 0.596540 0.316803 0.471600 0.087 Uiso 1 1 calc R U . . .
C41 C -0.1076(3) 0.4842(3) 0.2482(4) 0.0602(13) Uani 1 1 d . . . . .
C1 C 0.5489(3) 0.4953(4) 0.4002(3) 0.0597(14) Uani 1 1 d . . . . .
C46 C -0.1376(3) 0.5355(4) 0.3121(4) 0.0651(16) Uani 1 1 d . . . . .
C39 C 0.0878(3) 0.4518(4) 0.0513(3) 0.0691(18) Uani 1 1 d . . . . .
C45 C -0.1987(3) 0.5028(5) 0.3558(5) 0.081(2) Uani 1 1 d . . . . .
H45 H -0.226575 0.526933 0.399208 0.098 Uiso 1 1 calc R U . . .
C17 C 0.3488(3) 0.5099(4) 0.2083(4) 0.0675(16) Uani 1 1 d . . . . .
C34 C 0.1428(3) 0.4842(5) -0.0021(4) 0.077(2) Uani 1 1 d . . . . .
C10 C 0.5973(3) 0.5442(4) 0.4533(4) 0.0681(17) Uani 1 1 d . . . . .
C49 C -0.1672(4) 0.8781(5) 0.2394(7) 0.098(3) Uani 1 1 d . . . . .
H49 H -0.215100 0.892644 0.269475 0.118 Uiso 1 1 calc R U . . .
C5 C 0.6418(3) 0.5007(5) 0.5110(4) 0.076(2) Uani 1 1 d . . . . .
C29 C 0.3312(3) 0.2375(4) 0.2390(5) 0.081(2) Uani 1 1 d . . . . .
H29 H 0.301095 0.270218 0.206425 0.097 Uiso 1 1 calc R U . . .
C33 C 0.1553(4) 0.5707(6) -0.0049(5) 0.099(3) Uani 1 1 d . . . . .
H33 H 0.193649 0.585473 -0.046303 0.118 Uiso 1 1 calc R U . . .
C30 C 0.0486(3) 0.5130(4) 0.1035(3) 0.0581(14) Uani 1 1 d . . . . .
C11 C 0.4970(3) 0.5392(4) 0.3507(3) 0.0594(14) Uani 1 1 d . . . . .
C31 C 0.0666(3) 0.5991(4) 0.1003(3) 0.0636(15) Uani 1 1 d . . . . .
C4 C 0.6392(3) 0.4108(5) 0.5171(4) 0.081(2) Uani 1 1 d . . . . .
H4 H 0.671115 0.390148 0.560238 0.097 Uiso 1 1 calc R U . . .
C38 C 0.0742(5) 0.3643(5) 0.0499(5) 0.082(2) Uani 1 1 d . . . . .
H38 H 0.033231 0.347811 0.087810 0.099 Uiso 1 1 calc R U . . .
C26 C 0.3984(5) 0.1114(5) 0.3281(6) 0.089(2) Uani 1 1 d . . . . .
H26 H 0.428755 0.077800 0.359156 0.107 Uiso 1 1 calc R U . . .
C52 C -0.0433(5) 0.8263(4) 0.1657(5) 0.0810(19) Uani 1 1 d . . . . .
H52 H 0.003601 0.811521 0.134158 0.097 Uiso 1 1 calc R U . . .
C44 C -0.2243(4) 0.4246(5) 0.3352(5) 0.085(2) Uani 1 1 d . . . . .
H44 H -0.266581 0.406447 0.370380 0.102 Uiso 1 1 calc R U . . .
C37 C 0.1147(6) 0.3090(6) 0.0001(6) 0.104(3) Uani 1 1 d . . . . .
H37 H 0.103902 0.260415 0.004007 0.125 Uiso 1 1 calc R U . . .
C47 C -0.0770(3) 0.7722(3) 0.2205(4) 0.0598(14) Uani 1 1 d . . . . .
C13 C 0.3899(4) 0.6437(4) 0.2646(5) 0.0762(19) Uani 1 1 d . . . . .
H13 H 0.428528 0.665931 0.300687 0.091 Uiso 1 1 calc R U . . .
C50 C -0.1320(5) 0.9319(5) 0.1853(7) 0.094(3) Uani 1 1 d . . . . .
H50 H -0.152047 0.978204 0.179051 0.113 Uiso 1 1 calc R U . . .
C16 C 0.2926(3) 0.5530(5) 0.1695(4) 0.0761(19) Uani 1 1 d . . . . .
H16 H 0.253029 0.531007 0.134246 0.091 Uiso 1 1 calc R U . . .
C48 C -0.1396(3) 0.7980(4) 0.2577(5) 0.0789(18) Uani 1 1 d . . . . .
H48 H -0.170305 0.770613 0.296154 0.095 Uiso 1 1 calc R U . . .
C12 C 0.3969(3) 0.5568(3) 0.2582(4) 0.0603(13) Uani 1 1 d . . . . .
C42 C -0.1351(4) 0.4065(5) 0.2304(5) 0.0767(19) Uani 1 1 d . . . . .
H42 H -0.107282 0.381384 0.187692 0.092 Uiso 1 1 calc R U . . .
C2 C 0.5508(3) 0.4055(4) 0.4051(3) 0.0614(15) Uani 1 1 d . . . . .
C35 C 0.1831(5) 0.4268(7) -0.0531(5) 0.111(4) Uani 1 1 d . . . . .
H35 H 0.222896 0.442290 -0.092782 0.133 Uiso 1 1 calc R U . . .
C14 C 0.3348(4) 0.6867(5) 0.2238(6) 0.087(2) Uani 1 1 d . . . . .
H14 H 0.330579 0.736015 0.226411 0.105 Uiso 1 1 calc R U . . .
C32 C 0.1201(4) 0.6279(5) 0.0423(5) 0.078(2) Uani 1 1 d . . . . .
H32 H 0.131585 0.676042 0.034856 0.093 Uiso 1 1 calc R U . . .
C24 C 0.3955(3) 0.2549(4) 0.2768(4) 0.0614(14) Uani 1 1 d . . . . .
C43 C -0.1947(5) 0.3752(5) 0.2719(5) 0.087(2) Uani 1 1 d . . . . .
H43 H -0.214905 0.329263 0.262806 0.104 Uiso 1 1 calc R U . . .
C27 C 0.3331(4) 0.0957(5) 0.2900(6) 0.086(2) Uani 1 1 d . . . . .
H27 H 0.308345 0.050746 0.288953 0.104 Uiso 1 1 calc R U . . .
C36 C 0.1682(6) 0.3386(7) -0.0504(6) 0.117(4) Uani 1 1 d . . . . .
H36 H 0.199797 0.310060 -0.086866 0.141 Uiso 1 1 calc R U . . .
C54 C 0.0453(2) 0.6475(3) 0.3440(2) 0.0668(16) Uani 1 1 d G . . . .
C55 C 0.0313(3) 0.6237(3) 0.4263(3) 0.092(3) Uani 1 1 d G . . . .
H55 H -0.021559 0.605246 0.441460 0.110 Uiso 1 1 calc R U . . .
C56 C 0.0964(3) 0.6273(3) 0.4859(2) 0.092(3) Uani 1 1 d G . . . .
H56 H 0.087044 0.611395 0.541013 0.111 Uiso 1 1 calc R U . . .
C57 C 0.1754(3) 0.6548(4) 0.4632(3) 0.108(3) Uani 1 1 d G . . . .
H57 H 0.218941 0.657311 0.503151 0.129 Uiso 1 1 calc R U . . .
C58 C 0.1894(3) 0.6787(4) 0.3809(3) 0.114(3) Uani 1 1 d G . . . .
H58 H 0.242235 0.697079 0.365737 0.137 Uiso 1 1 calc R U . . .
C59 C 0.1243(3) 0.6750(3) 0.3213(3) 0.0795(19) Uani 1 1 d G . . . .
H59 H 0.133632 0.690931 0.266184 0.095 Uiso 1 1 calc R U . . .
C18 C 0.5131(3) 0.3798(3) 0.1556(3) 0.0745(18) Uani 1 1 d G . . . .
C19 C 0.5983(3) 0.3737(3) 0.1784(3) 0.082(2) Uani 1 1 d G . . . .
H19 H 0.613275 0.369538 0.235307 0.098 Uiso 1 1 calc R U . . .
C20 C 0.6612(3) 0.3738(5) 0.1163(4) 0.139(5) Uani 1 1 d G . . . .
H20 H 0.718230 0.369670 0.131581 0.166 Uiso 1 1 calc R U . . .
C21 C 0.6389(4) 0.3800(5) 0.0313(3) 0.128(4) Uani 1 1 d G . . . .
H21 H 0.680927 0.380006 -0.010292 0.154 Uiso 1 1 calc R U . . .
C22 C 0.5536(5) 0.3861(5) 0.0084(2) 0.128(4) Uani 1 1 d G . . . .
H22 H 0.538668 0.390211 -0.048440 0.153 Uiso 1 1 calc R U . . .
C23 C 0.4907(3) 0.3860(4) 0.0706(3) 0.123(4) Uani 1 1 d G . . . .
H23 H 0.433711 0.390079 0.055286 0.148 Uiso 1 1 calc R U . . .
N2 N -0.0484(2) 0.5245(3) 0.2069(3) 0.0559(11) Uani 1 1 d . . . . .
N1 N 0.4509(2) 0.5060(3) 0.2998(3) 0.0591(12) Uani 1 1 d . . . . .
O4 O -0.1114(3) 0.6118(3) 0.3301(3) 0.0766(13) Uani 1 1 d . . . . .
O3 O 0.0365(3) 0.6586(3) 0.1467(3) 0.0705(12) Uani 1 1 d . . . . .
O2 O 0.3565(3) 0.4269(3) 0.1998(3) 0.0762(13) Uani 1 1 d . . . . .
O1 O 0.5130(3) 0.3564(3) 0.3572(3) 0.0679(11) Uani 1 1 d . . . . .
Sn1 Sn 0.44576(2) 0.37368(2) 0.25468(3) 0.05705(13) Uani 1 1 d . . . . .
Sn2 Sn -0.02974(2) 0.65308(2) 0.25269(3) 0.05636(13) Uani 1 1 d . . . . .
H11 H 0.491(3) 0.598(3) 0.354(3) 0.037(12) Uiso 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
C40 N2 1.314(7) . ?
C40 C30 1.335(7) . ?
C40 H40 0.9300 . ?
C15 C14 1.381(12) . ?
C15 C16 1.637(12) . ?
C15 H15 0.9300 . ?
C28 C27 1.447(13) . ?
C28 C29 1.576(11) . ?
C28 H28 0.9300 . ?
C51 C50 1.244(13) . ?
C51 C52 1.563(12) . ?
C51 H51 0.9300 . ?
C25 C24 1.485(10) . ?
C25 C26 1.581(12) . ?
C25 H25 0.9300 . ?
C6 C5 1.427(10) . ?
C6 C7 1.598(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(15) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.662(12) . ?
C9 H9 0.9300 . ?
C3 C4 1.335(11) . ?
C3 C2 1.416(9) . ?
C3 H3 0.9300 . ?
C41 N2 1.364(6) . ?
C41 C46 1.471(9) . ?
C41 C42 1.549(10) . ?
C1 C11 1.398(8) . ?
C1 C10 1.457(8) . ?
C1 C2 1.689(10) . ?
C46 C45 1.331(8) . ?
C46 O4 1.519(9) . ?
C39 C34 1.350(10) . ?
C39 C30 1.541(9) . ?
C39 C38 1.658(12) . ?
C45 C44 1.556(12) . ?
C45 H45 0.9300 . ?
C17 C16 1.344(9) . ?
C17 C12 1.401(9) . ?
C17 O2 1.570(9) . ?
C34 C35 1.487(12) . ?
C34 C33 1.638(14) . ?
C10 C5 1.408(10) . ?
C49 C50 1.433(14) . ?
C49 C48 1.591(12) . ?
C49 H49 0.9300 . ?
C5 C4 1.693(13) . ?
C29 C24 1.217(8) . ?
C29 H29 0.9300 . ?
C33 C32 1.419(13) . ?
C33 H33 0.9300 . ?
C30 C31 1.643(10) . ?
C11 N1 1.248(7) . ?
C11 H11 1.11(5) . ?
C31 C32 1.354(9) . ?
C31 O3 1.417(8) . ?
C4 H4 0.9300 . ?
C38 C37 1.451(11) . ?
C38 H38 0.9300 . ?
C26 C27 1.224(11) . ?
C26 H26 0.9300 . ?
C52 C47 1.436(10) . ?
C52 H52 0.9300 . ?
C44 C43 1.440(13) . ?
C44 H44 0.9300 . ?
C37 C36 1.283(16) . ?
C37 H37 0.9300 . ?
C47 C48 1.243(8) . ?
C47 Sn2 2.411(6) . ?
C13 C14 1.347(10) . ?
C13 C12 1.639(10) . ?
C13 H13 0.9300 . ?
C50 H50 0.9300 . ?
C16 H16 0.9300 . ?
C48 H48 0.9300 . ?
C12 N1 1.436(7) . ?
C42 C43 1.283(9) . ?
C42 H42 0.9300 . ?
C2 O1 1.332(8) . ?
C35 C36 1.673(17) . ?
C35 H35 0.9300 . ?
C14 H14 0.9300 . ?
C32 H32 0.9300 . ?
C24 Sn1 2.392(7) . ?
C43 H43 0.9300 . ?
C27 H27 0.9300 . ?
C36 H36 0.9300 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C54 Sn2 1.862(3) . ?
C55 C56 1.3900 . ?
C55 H55 0.9300 . ?
C56 C57 1.3900 . ?
C56 H56 0.9300 . ?
C57 C58 1.3900 . ?
C57 H57 0.9300 . ?
C58 C59 1.3900 . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C18 Sn1 1.889(4) . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
N2 Sn2 2.538(5) . ?
N1 Sn1 2.586(6) . ?
O4 Sn2 1.932(4) . ?
O3 Sn2 1.970(4) . ?
O2 Sn1 1.927(4) . ?
O1 Sn1 1.957(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
N2 C40 C30 115.4(6) . . ?
N2 C40 H40 122.3 . . ?
C30 C40 H40 122.3 . . ?
C14 C15 C16 129.9(6) . . ?
C14 C15 H15 115.1 . . ?
C16 C15 H15 115.1 . . ?
C27 C28 C29 134.0(7) . . ?
C27 C28 H28 113.0 . . ?
C29 C28 H28 113.0 . . ?
C50 C51 C52 120.6(9) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C24 C25 C26 133.4(6) . . ?
C24 C25 H25 113.3 . . ?
C26 C25 H25 113.3 . . ?
C5 C6 C7 128.2(8) . . ?
C5 C6 H6 115.9 . . ?
C7 C6 H6 115.9 . . ?
C8 C7 C6 126.3(7) . . ?
C8 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
C9 C8 C7 107.5(10) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
C8 C9 C10 127.3(8) . . ?
C8 C9 H9 116.4 . . ?
C10 C9 H9 116.4 . . ?
C4 C3 C2 109.5(7) . . ?
C4 C3 H3 125.2 . . ?
C2 C3 H3 125.2 . . ?
N2 C41 C46 100.4(5) . . ?
N2 C41 C42 128.8(6) . . ?
C46 C41 C42 130.8(5) . . ?
C11 C1 C10 104.6(6) . . ?
C11 C1 C2 128.7(5) . . ?
C10 C1 C2 126.5(5) . . ?
C45 C46 C41 106.4(7) . . ?
C45 C46 O4 122.3(6) . . ?
C41 C46 O4 131.3(4) . . ?
C34 C39 C30 104.6(7) . . ?
C34 C39 C38 121.3(6) . . ?
C30 C39 C38 134.0(5) . . ?
C46 C45 C44 120.9(7) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C16 C17 C12 103.3(7) . . ?
C16 C17 O2 127.5(6) . . ?
C12 C17 O2 129.2(5) . . ?
C39 C34 C35 106.4(8) . . ?
C39 C34 C33 122.7(6) . . ?
C35 C34 C33 130.9(7) . . ?
C5 C10 C1 105.3(6) . . ?
C5 C10 C9 125.0(6) . . ?
C1 C10 C9 129.7(6) . . ?
C50 C49 C48 132.1(7) . . ?
C50 C49 H49 114.0 . . ?
C48 C49 H49 114.0 . . ?
C10 C5 C6 105.6(8) . . ?
C10 C5 C4 127.1(5) . . ?
C6 C5 C4 127.3(7) . . ?
C24 C29 C28 118.1(8) . . ?
C24 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C32 C33 C34 133.7(6) . . ?
C32 C33 H33 113.2 . . ?
C34 C33 H33 113.2 . . ?
C40 C30 C39 105.1(6) . . ?
C40 C30 C31 124.4(5) . . ?
C39 C30 C31 130.5(5) . . ?
N1 C11 C1 113.7(6) . . ?
N1 C11 H11 118(3) . . ?
C1 C11 H11 128(3) . . ?
C32 C31 O3 103.8(6) . . ?
C32 C31 C30 121.4(6) . . ?
O3 C31 C30 134.8(4) . . ?
C3 C4 C5 127.3(6) . . ?
C3 C4 H4 116.4 . . ?
C5 C4 H4 116.4 . . ?
C37 C38 C39 131.4(8) . . ?
C37 C38 H38 114.3 . . ?
C39 C38 H38 114.3 . . ?
C27 C26 C25 116.9(9) . . ?
C27 C26 H26 121.6 . . ?
C25 C26 H26 121.6 . . ?
C47 C52 C51 132.8(7) . . ?
C47 C52 H52 113.6 . . ?
C51 C52 H52 113.6 . . ?
C43 C44 C45 132.1(6) . . ?
C43 C44 H44 113.9 . . ?
C45 C44 H44 113.9 . . ?
C36 C37 C38 108.1(11) . . ?
C36 C37 H37 125.9 . . ?
C38 C37 H37 125.9 . . ?
C48 C47 C52 107.3(7) . . ?
C48 C47 Sn2 120.4(6) . . ?
C52 C47 Sn2 132.2(4) . . ?
C14 C13 C12 127.6(7) . . ?
C14 C13 H13 116.2 . . ?
C12 C13 H13 116.2 . . ?
C51 C50 C49 107.2(8) . . ?
C51 C50 H50 126.4 . . ?
C49 C50 H50 126.4 . . ?
C17 C16 C15 127.3(6) . . ?
C17 C16 H16 116.3 . . ?
C15 C16 H16 116.3 . . ?
C47 C48 C49 119.9(7) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C17 C12 N1 98.9(5) . . ?
C17 C12 C13 128.7(5) . . ?
N1 C12 C13 132.4(5) . . ?
C43 C42 C41 122.9(7) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
O1 C2 C3 104.7(6) . . ?
O1 C2 C1 131.2(5) . . ?
C3 C2 C1 124.2(6) . . ?
C34 C35 C36 130.1(8) . . ?
C34 C35 H35 114.9 . . ?
C36 C35 H35 114.9 . . ?
C13 C14 C15 103.1(8) . . ?
C13 C14 H14 128.5 . . ?
C15 C14 H14 128.5 . . ?
C31 C32 C33 107.0(7) . . ?
C31 C32 H32 126.5 . . ?
C33 C32 H32 126.5 . . ?
C29 C24 C25 108.1(7) . . ?
C29 C24 Sn1 116.9(6) . . ?
C25 C24 Sn1 134.7(4) . . ?
C42 C43 C44 107.0(8) . . ?
C42 C43 H43 126.5 . . ?
C44 C43 H43 126.5 . . ?
C26 C27 C28 109.5(8) . . ?
C26 C27 H27 125.3 . . ?
C28 C27 H27 125.3 . . ?
C37 C36 C35 122.5(8) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C55 C54 C59 120.0 . . ?
C55 C54 Sn2 129.8(3) . . ?
C59 C54 Sn2 110.1(3) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 Sn1 108.6(3) . . ?
C23 C18 Sn1 131.4(3) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C40 N2 C41 106.6(5) . . ?
C40 N2 Sn2 135.0(4) . . ?
C41 N2 Sn2 118.1(4) . . ?
C11 N1 C12 107.6(6) . . ?
C11 N1 Sn1 132.5(4) . . ?
C12 N1 Sn1 119.7(4) . . ?
C46 O4 Sn2 116.1(3) . . ?
C31 O3 Sn2 124.8(4) . . ?
C17 O2 Sn1 122.2(3) . . ?
C2 O1 Sn1 126.4(4) . . ?
C18 Sn1 O2 90.2(2) . . ?
C18 Sn1 O1 113.0(2) . . ?
O2 Sn1 O1 148.2(2) . . ?
C18 Sn1 C24 111.2(2) . . ?
O2 Sn1 C24 108.04(19) . . ?
O1 Sn1 C24 84.4(2) . . ?
C18 Sn1 N1 98.7(2) . . ?
O2 Sn1 N1 69.36(18) . . ?
O1 Sn1 N1 85.19(18) . . ?
C24 Sn1 N1 150.06(16) . . ?
C54 Sn2 O4 84.8(2) . . ?
C54 Sn2 O3 109.0(2) . . ?
O4 Sn2 O3 155.0(2) . . ?
C54 Sn2 C47 114.2(2) . . ?
O4 Sn2 C47 107.6(2) . . ?
O3 Sn2 C47 86.2(2) . . ?
C54 Sn2 N2 103.84(19) . . ?
O4 Sn2 N2 73.81(19) . . ?
O3 Sn2 N2 82.53(17) . . ?
C47 Sn2 N2 141.96(17) . . ?

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
C5 C6 C7 C8 0.4(13) . . . . ?
C6 C7 C8 C9 -0.9(12) . . . . ?
C7 C8 C9 C10 1.9(11) . . . . ?
N2 C41 C46 C45 178.0(5) . . . . ?
C42 C41 C46 C45 -1.1(8) . . . . ?
N2 C41 C46 O4 -0.7(7) . . . . ?
C42 C41 C46 O4 -179.7(6) . . . . ?
C41 C46 C45 C44 0.8(8) . . . . ?
O4 C46 C45 C44 179.6(5) . . . . ?
C30 C39 C34 C35 179.3(5) . . . . ?
C38 C39 C34 C35 -1.3(7) . . . . ?
C30 C39 C34 C33 -1.7(7) . . . . ?
C38 C39 C34 C33 177.7(5) . . . . ?
C11 C1 C10 C5 172.7(4) . . . . ?
C2 C1 C10 C5 -2.7(6) . . . . ?
C11 C1 C10 C9 -8.9(7) . . . . ?
C2 C1 C10 C9 175.7(5) . . . . ?
C8 C9 C10 C5 -2.7(11) . . . . ?
C8 C9 C10 C1 179.2(7) . . . . ?
C1 C10 C5 C6 -179.8(4) . . . . ?
C9 C10 C5 C6 1.7(7) . . . . ?
C1 C10 C5 C4 0.0(7) . . . . ?
C9 C10 C5 C4 -178.5(5) . . . . ?
C7 C6 C5 C10 -0.8(9) . . . . ?
C7 C6 C5 C4 179.4(6) . . . . ?
C27 C28 C29 C24 -1.2(15) . . . . ?
C39 C34 C33 C32 2.3(11) . . . . ?
C35 C34 C33 C32 -178.9(8) . . . . ?
N2 C40 C30 C39 177.6(4) . . . . ?
N2 C40 C30 C31 -4.2(7) . . . . ?
C34 C39 C30 C40 177.2(5) . . . . ?
C38 C39 C30 C40 -2.0(8) . . . . ?
C34 C39 C30 C31 -0.8(7) . . . . ?
C38 C39 C30 C31 179.9(6) . . . . ?
C10 C1 C11 N1 179.3(4) . . . . ?
C2 C1 C11 N1 -5.4(7) . . . . ?
C40 C30 C31 C32 -173.8(6) . . . . ?
C39 C30 C31 C32 3.9(8) . . . . ?
C40 C30 C31 O3 4.8(9) . . . . ?
C39 C30 C31 O3 -177.5(5) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C10 C5 C4 C3 1.9(9) . . . . ?
C6 C5 C4 C3 -178.3(6) . . . . ?
C34 C39 C38 C37 2.4(11) . . . . ?
C30 C39 C38 C37 -178.5(7) . . . . ?
C24 C25 C26 C27 -1.8(14) . . . . ?
C50 C51 C52 C47 -0.9(15) . . . . ?
C46 C45 C44 C43 -1.6(11) . . . . ?
C39 C38 C37 C36 -1.3(12) . . . . ?
C51 C52 C47 C48 1.0(12) . . . . ?
C51 C52 C47 Sn2 -175.5(7) . . . . ?
C52 C51 C50 C49 -0.2(12) . . . . ?
C48 C49 C50 C51 1.0(14) . . . . ?
C12 C17 C16 C15 2.0(8) . . . . ?
O2 C17 C16 C15 -178.8(6) . . . . ?
C14 C15 C16 C17 -0.1(12) . . . . ?
C52 C47 C48 C49 -0.2(9) . . . . ?
Sn2 C47 C48 C49 176.8(5) . . . . ?
C50 C49 C48 C47 -0.8(14) . . . . ?
C16 C17 C12 N1 177.0(4) . . . . ?
O2 C17 C12 N1 -2.2(7) . . . . ?
C16 C17 C12 C13 -2.6(8) . . . . ?
O2 C17 C12 C13 178.2(5) . . . . ?
C14 C13 C12 C17 1.4(11) . . . . ?
C14 C13 C12 N1 -178.1(7) . . . . ?
N2 C41 C42 C43 -176.8(7) . . . . ?
C46 C41 C42 C43 2.0(11) . . . . ?
C4 C3 C2 O1 178.1(5) . . . . ?
C4 C3 C2 C1 -2.3(8) . . . . ?
C11 C1 C2 O1 9.7(8) . . . . ?
C10 C1 C2 O1 -175.9(5) . . . . ?
C11 C1 C2 C3 -169.7(5) . . . . ?
C10 C1 C2 C3 4.6(8) . . . . ?
C39 C34 C35 C36 0.1(10) . . . . ?
C33 C34 C35 C36 -178.8(7) . . . . ?
C12 C13 C14 C15 0.8(10) . . . . ?
C16 C15 C14 C13 -1.4(11) . . . . ?
O3 C31 C32 C33 178.0(5) . . . . ?
C30 C31 C32 C33 -3.0(8) . . . . ?
C34 C33 C32 C31 0.6(11) . . . . ?
C28 C29 C24 C25 0.2(10) . . . . ?
C28 C29 C24 Sn1 175.4(6) . . . . ?
C26 C25 C24 C29 1.1(12) . . . . ?
C26 C25 C24 Sn1 -172.8(6) . . . . ?
C41 C42 C43 C44 -2.0(10) . . . . ?
C45 C44 C43 C42 2.1(11) . . . . ?
C25 C26 C27 C28 0.8(12) . . . . ?
C29 C28 C27 C26 0.5(15) . . . . ?
C38 C37 C36 C35 -0.2(12) . . . . ?
C34 C35 C36 C37 0.9(14) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
Sn2 C54 C55 C56 -177.0(4) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
Sn2 C54 C59 C58 177.5(4) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
Sn1 C18 C19 C20 177.5(4) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
Sn1 C18 C23 C22 -176.9(6) . . . . ?
C30 C40 N2 C41 176.1(4) . . . . ?
C30 C40 N2 Sn2 -9.9(7) . . . . ?
C46 C41 N2 C40 172.5(4) . . . . ?
C42 C41 N2 C40 -8.4(7) . . . . ?
C46 C41 N2 Sn2 -2.6(5) . . . . ?
C42 C41 N2 Sn2 176.5(5) . . . . ?
C1 C11 N1 C12 175.7(4) . . . . ?
C1 C11 N1 Sn1 -9.0(7) . . . . ?
C17 C12 N1 C11 -177.4(4) . . . . ?
C13 C12 N1 C11 2.2(8) . . . . ?
C17 C12 N1 Sn1 6.6(5) . . . . ?
C13 C12 N1 Sn1 -173.8(5) . . . . ?
C45 C46 O4 Sn2 -174.0(5) . . . . ?
C41 C46 O4 Sn2 4.5(8) . . . . ?
C32 C31 O3 Sn2 -169.6(4) . . . . ?
C30 C31 O3 Sn2 11.6(9) . . . . ?
C16 C17 O2 Sn1 176.0(5) . . . . ?
C12 C17 O2 Sn1 -5.1(8) . . . . ?
C3 C2 O1 Sn1 -175.5(4) . . . . ?
C1 C2 O1 Sn1 5.0(8) . . . . ?
C19 C18 Sn1 O2 154.9(4) . . . . ?
C23 C18 Sn1 O2 -28.0(4) . . . . ?
C19 C18 Sn1 O1 -2.7(4) . . . . ?
C23 C18 Sn1 O1 174.4(4) . . . . ?
C19 C18 Sn1 C24 -95.7(4) . . . . ?
C23 C18 Sn1 C24 81.5(4) . . . . ?
C19 C18 Sn1 N1 85.7(4) . . . . ?
C23 C18 Sn1 N1 -97.1(4) . . . . ?
C55 C54 Sn2 O4 -1.6(4) . . . . ?
C59 C54 Sn2 O4 -178.8(3) . . . . ?
C55 C54 Sn2 O3 -160.2(3) . . . . ?
C59 C54 Sn2 O3 22.6(3) . . . . ?
C55 C54 Sn2 C47 105.3(4) . . . . ?
C59 C54 Sn2 C47 -71.9(3) . . . . ?
C55 C54 Sn2 N2 -73.5(4) . . . . ?
C59 C54 Sn2 N2 109.3(3) . . . . ?



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1588340'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 N2 O4 Sn'
_chemical_formula_sum            'C29 H20 N2 O4 Sn'

_chemical_formula_weight         579.16

_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                   10.3098(2)
_cell_length_b                   10.9946(2)
_cell_length_c                   12.5795(2)
_cell_angle_alpha                67.3730(10)
_cell_angle_beta                 79.3330(10)
_cell_angle_gamma                75.1900(10)
_cell_volume                     1266.41(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20159
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

_exptl_crystal_description       0.2
_exptl_crystal_colour            0.2
_exptl_crystal_density_meas      0.2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_orient_matrix_ub_11      -0.016355
_diffrn_orient_matrix_ub_12      0.042816
_diffrn_orient_matrix_ub_13      -0.083594
_diffrn_orient_matrix_ub_21      -0.097031
_diffrn_orient_matrix_ub_22      0.033174
_diffrn_orient_matrix_ub_23      0.022169
_diffrn_orient_matrix_ub_31      0.021892
_diffrn_orient_matrix_ub_32      0.084821
_diffrn_orient_matrix_ub_33      -0.002937
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            31768
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.846
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5771
_reflns_number_gt                5224
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0366P)²+0.3615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5771
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

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
C25 C 0.1026(2) 0.4242(2) 0.16933(19) 0.0551(5) Uani 1 1 d . . . . .
C2 C 0.43106(19) 0.4023(2) 0.3212(2) 0.0472(4) Uani 1 1 d . . . . .
C3 C 0.5624(2) 0.3238(2) 0.3079(2) 0.0585(5) Uani 1 1 d . . . . .
H3 H 0.596344 0.316518 0.236282 0.070 Uiso 1 1 calc R U . . .
C4 C 0.6379(2) 0.2601(2) 0.3978(3) 0.0626(6) Uani 1 1 d . . . . .
H4 H 0.723414 0.210219 0.386479 0.075 Uiso 1 1 calc R U . . .
C5 C 0.5915(2) 0.2666(2) 0.5093(2) 0.0563(6) Uani 1 1 d . . . . .
C10 C 0.4630(2) 0.34576(19) 0.5261(2) 0.0470(5) Uani 1 1 d . . . . .
C1 C 0.38138(19) 0.41659(18) 0.42814(19) 0.0431(4) Uani 1 1 d . . . . .
C11 C 0.25629(19) 0.49992(18) 0.44456(17) 0.0421(4) Uani 1 1 d . . . . .
H11 H 0.234261 0.505211 0.517984 0.050 Uiso 1 1 calc R U . . .
C12 C 0.04932(18) 0.65610(18) 0.40096(17) 0.0403(4) Uani 1 1 d . . . . .
C17 C -0.04479(19) 0.71411(19) 0.31816(17) 0.0426(4) Uani 1 1 d . . . . .
C16 C -0.16390(19) 0.79912(19) 0.33988(18) 0.0444(4) Uani 1 1 d . . . . .
H16 H -0.226435 0.838679 0.285428 0.053 Uiso 1 1 calc R U . . .
C15 C -0.18991(19) 0.82519(19) 0.44204(18) 0.0442(4) Uani 1 1 d . . . . .
C14 C -0.0956(2) 0.7689(2) 0.5229(2) 0.0529(5) Uani 1 1 d . . . . .
H14 H -0.112748 0.787344 0.590992 0.064 Uiso 1 1 calc R U . . .
C13 C 0.0232(2) 0.6857(2) 0.50199(19) 0.0510(5) Uani 1 1 d . . . . .
H13 H 0.086473 0.648993 0.555772 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2490(2) 0.7401(2) 0.06876(19) 0.0531(5) Uani 1 1 d . . . . .
C24 C 0.3775(3) 0.7218(3) 0.0138(2) 0.0724(7) Uani 1 1 d . . . . .
H24 H 0.429426 0.635461 0.028439 0.087 Uiso 1 1 calc R U . . .
C23 C 0.4298(3) 0.8327(4) -0.0637(3) 0.0936(10) Uani 1 1 d . . . . .
H23 H 0.516287 0.819808 -0.100809 0.112 Uiso 1 1 calc R U . . .
C22 C 0.3543(4) 0.9594(4) -0.0851(3) 0.0890(9) Uani 1 1 d . . . . .
H22 H 0.390431 1.032702 -0.135735 0.107 Uiso 1 1 calc R U . . .
C21 C 0.2270(3) 0.9800(3) -0.0332(3) 0.0792(8) Uani 1 1 d . . . . .
H21 H 0.175917 1.066865 -0.049144 0.095 Uiso 1 1 calc R U . . .
C20 C 0.1733(3) 0.8709(3) 0.0435(2) 0.0621(6) Uani 1 1 d . . . . .
H20 H 0.085866 0.885224 0.078505 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4208(2) 0.3495(2) 0.6377(2) 0.0565(5) Uani 1 1 d . . . . .
H9 H 0.337639 0.402051 0.651041 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4994(3) 0.2774(3) 0.7279(2) 0.0687(7) Uani 1 1 d . . . . .
H8 H 0.469060 0.282169 0.800817 0.082 Uiso 1 1 calc R U . . .
C7 C 0.6238(3) 0.1974(3) 0.7110(3) 0.0761(9) Uani 1 1 d . . . . .
H7 H 0.675542 0.147427 0.772726 0.091 Uiso 1 1 calc R U . . .
C6 C 0.6697(3) 0.1924(2) 0.6037(3) 0.0698(8) Uani 1 1 d . . . . .
H6 H 0.753448 0.139645 0.592409 0.084 Uiso 1 1 calc R U . . .
C30 C -0.0312(3) 0.4390(3) 0.1576(2) 0.0712(7) Uani 1 1 d . . . . .
H30 H -0.092400 0.516807 0.159518 0.085 Uiso 1 1 calc R U . . .
C29 C -0.0752(4) 0.3358(5) 0.1427(3) 0.0964(11) Uani 1 1 d . . . . .
H29 H -0.165490 0.345713 0.134332 0.116 Uiso 1 1 calc R U . . .
C28 C 0.0132(6) 0.2229(5) 0.1407(4) 0.1180(15) Uani 1 1 d . . . . .
H28 H -0.016275 0.155372 0.130241 0.142 Uiso 1 1 calc R U . . .
C27 C 0.1444(6) 0.2069(4) 0.1536(5) 0.1321(18) Uani 1 1 d . . . . .
H27 H 0.204606 0.128097 0.152755 0.159 Uiso 1 1 calc R U . . .
C26 C 0.1896(4) 0.3069(3) 0.1680(3) 0.0915(10) Uani 1 1 d . . . . .
H26 H 0.280081 0.294657 0.177004 0.110 Uiso 1 1 calc R U . . .
C18 C -0.3226(2) 0.90673(19) 0.46645(19) 0.0460(4) Uani 1 1 d . . . . .
N1 N 0.16667(15) 0.57106(15) 0.37046(14) 0.0402(3) Uani 1 1 d . . . . .
O3 O -0.35261(17) 0.91374(17) 0.56636(15) 0.0636(4) Uani 1 1 d . . . . .
O4 O -0.40057(16) 0.96382(16) 0.38653(15) 0.0590(4) Uani 1 1 d . . . . .
O1 O 0.36502(15) 0.45837(17) 0.22950(14) 0.0600(4) Uani 1 1 d . . . . .
O2 O -0.02040(15) 0.68590(17) 0.22180(13) 0.0575(4) Uani 1 1 d . . . . .
Sn1 Sn 0.17139(2) 0.57592(2) 0.19592(2) 0.04590(6) Uani 1 1 d . . . . .
H31 H -0.465(6) 0.978(6) 0.584(5) 0.20(2) Uiso 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
C25 C26 1.374(4) . ?
C25 C30 1.376(4) . ?
C25 Sn1 2.126(2) . ?
C2 O1 1.305(3) . ?
C2 C1 1.402(3) . ?
C2 C3 1.427(3) . ?
C3 C4 1.347(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.418(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(3) . ?
C5 C10 1.416(3) . ?
C10 C9 1.404(3) . ?
C10 C1 1.464(3) . ?
C1 C11 1.410(3) . ?
C11 N1 1.313(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(3) . ?
C12 C17 1.407(3) . ?
C12 N1 1.418(2) . ?
C17 O2 1.329(2) . ?
C17 C16 1.394(3) . ?
C16 C15 1.386(3) . ?
C16 H16 0.9300 . ?
C15 C14 1.392(3) . ?
C15 C18 1.483(3) . ?
C14 C13 1.378(3) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C19 C24 1.380(3) . ?
C19 C20 1.395(3) . ?
C19 Sn1 2.121(2) . ?
C24 C23 1.398(4) . ?
C24 H24 0.9300 . ?
C23 C22 1.361(5) . ?
C23 H23 0.9300 . ?
C22 C21 1.358(5) . ?
C22 H22 0.9300 . ?
C21 C20 1.388(4) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C9 C8 1.376(3) . ?
C9 H9 0.9300 . ?
C8 C7 1.388(4) . ?
C8 H8 0.9300 . ?
C7 C6 1.363(4) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C30 C29 1.410(5) . ?
C30 H30 0.9300 . ?
C29 C28 1.345(6) . ?
C29 H29 0.9300 . ?
C28 C27 1.351(7) . ?
C28 H28 0.9300 . ?
C27 C26 1.380(5) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C18 O3 1.265(3) . ?
C18 O4 1.268(3) . ?
N1 Sn1 2.1674(16) . ?
O3 H31 1.22(6) . ?
O1 Sn1 2.0994(15) . ?
O2 Sn1 2.0785(14) . ?

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
C26 C25 C30 118.4(3) . . ?
C26 C25 Sn1 120.8(2) . . ?
C30 C25 Sn1 120.7(2) . . ?
O1 C2 C1 124.08(18) . . ?
O1 C2 C3 116.2(2) . . ?
C1 C2 C3 119.7(2) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 122.2(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C10 119.9(3) . . ?
C6 C5 C4 121.0(2) . . ?
C10 C5 C4 119.1(2) . . ?
C9 C10 C5 117.3(2) . . ?
C9 C10 C1 123.9(2) . . ?
C5 C10 C1 118.8(2) . . ?
C2 C1 C11 122.33(18) . . ?
C2 C1 C10 119.32(18) . . ?
C11 C1 C10 118.33(19) . . ?
N1 C11 C1 128.90(19) . . ?
N1 C11 H11 115.6 . . ?
C1 C11 H11 115.6 . . ?
C13 C12 C17 119.82(17) . . ?
C13 C12 N1 125.75(18) . . ?
C17 C12 N1 114.43(16) . . ?
O2 C17 C16 120.97(18) . . ?
O2 C17 C12 120.01(17) . . ?
C16 C17 C12 119.02(18) . . ?
C15 C16 C17 120.51(19) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C15 C14 120.17(18) . . ?
C16 C15 C18 118.89(19) . . ?
C14 C15 C18 120.83(19) . . ?
C13 C14 C15 119.88(19) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C24 C19 C20 118.3(2) . . ?
C24 C19 Sn1 121.34(19) . . ?
C20 C19 Sn1 120.27(18) . . ?
C19 C24 C23 120.3(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C6 C7 C8 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C25 C30 C29 119.8(3) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
O3 C18 O4 123.60(18) . . ?
O3 C18 C15 118.25(19) . . ?
O4 C18 C15 118.14(19) . . ?
C11 N1 C12 120.76(17) . . ?
C11 N1 Sn1 127.40(13) . . ?
C12 N1 Sn1 111.83(12) . . ?
C18 O3 H31 116(3) . . ?
C2 O1 Sn1 134.20(14) . . ?
C17 O2 Sn1 115.21(12) . . ?
O2 Sn1 O1 160.06(6) . . ?
O2 Sn1 C19 96.12(8) . . ?
O1 Sn1 C19 92.49(8) . . ?
O2 Sn1 C25 94.99(8) . . ?
O1 Sn1 C25 93.88(8) . . ?
C19 Sn1 C25 127.69(8) . . ?
O2 Sn1 N1 77.61(6) . . ?
O1 Sn1 N1 82.48(6) . . ?
C19 Sn1 N1 112.82(7) . . ?
C25 Sn1 N1 119.48(7) . . ?

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
O1 C2 C3 C4 -179.0(2) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 176.3(2) . . . . ?
C3 C4 C5 C10 -1.9(3) . . . . ?
C6 C5 C10 C9 1.8(3) . . . . ?
C4 C5 C10 C9 -179.98(19) . . . . ?
C6 C5 C10 C1 -177.19(18) . . . . ?
C4 C5 C10 C1 1.0(3) . . . . ?
O1 C2 C1 C11 -3.3(3) . . . . ?
C3 C2 C1 C11 175.68(19) . . . . ?
O1 C2 C1 C10 178.30(19) . . . . ?
C3 C2 C1 C10 -2.7(3) . . . . ?
C9 C10 C1 C2 -177.71(19) . . . . ?
C5 C10 C1 C2 1.2(3) . . . . ?
C9 C10 C1 C11 3.9(3) . . . . ?
C5 C10 C1 C11 -177.19(17) . . . . ?
C2 C1 C11 N1 2.5(3) . . . . ?
C10 C1 C11 N1 -179.16(18) . . . . ?
C13 C12 C17 O2 -179.85(19) . . . . ?
N1 C12 C17 O2 0.9(3) . . . . ?
C13 C12 C17 C16 -0.9(3) . . . . ?
N1 C12 C17 C16 179.83(17) . . . . ?
O2 C17 C16 C15 178.35(19) . . . . ?
C12 C17 C16 C15 -0.6(3) . . . . ?
C17 C16 C15 C14 1.4(3) . . . . ?
C17 C16 C15 C18 -174.86(18) . . . . ?
C16 C15 C14 C13 -0.8(3) . . . . ?
C18 C15 C14 C13 175.5(2) . . . . ?
C15 C14 C13 C12 -0.7(3) . . . . ?
C17 C12 C13 C14 1.5(3) . . . . ?
N1 C12 C13 C14 -179.2(2) . . . . ?
C20 C19 C24 C23 0.9(4) . . . . ?
Sn1 C19 C24 C23 -175.5(2) . . . . ?
C19 C24 C23 C22 0.3(5) . . . . ?
C24 C23 C22 C21 -1.1(6) . . . . ?
C23 C22 C21 C20 0.8(5) . . . . ?
C22 C21 C20 C19 0.4(4) . . . . ?
C24 C19 C20 C21 -1.2(4) . . . . ?
Sn1 C19 C20 C21 175.2(2) . . . . ?
C5 C10 C9 C8 -1.2(3) . . . . ?
C1 C10 C9 C8 177.7(2) . . . . ?
C10 C9 C8 C7 -0.3(4) . . . . ?
C9 C8 C7 C6 1.4(4) . . . . ?
C8 C7 C6 C5 -0.8(4) . . . . ?
C10 C5 C6 C7 -0.9(3) . . . . ?
C4 C5 C6 C7 -179.0(2) . . . . ?
C26 C25 C30 C29 -1.1(4) . . . . ?
Sn1 C25 C30 C29 -178.5(2) . . . . ?
C25 C30 C29 C28 0.4(5) . . . . ?
C30 C29 C28 C27 0.5(7) . . . . ?
C29 C28 C27 C26 -0.6(8) . . . . ?
C30 C25 C26 C27 1.0(5) . . . . ?
Sn1 C25 C26 C27 178.4(3) . . . . ?
C28 C27 C26 C25 -0.1(7) . . . . ?
C16 C15 C18 O3 170.03(19) . . . . ?
C14 C15 C18 O3 -6.3(3) . . . . ?
C16 C15 C18 O4 -8.8(3) . . . . ?
C14 C15 C18 O4 174.9(2) . . . . ?
C1 C11 N1 C12 -176.06(18) . . . . ?
C1 C11 N1 Sn1 4.8(3) . . . . ?
C13 C12 N1 C11 7.7(3) . . . . ?
C17 C12 N1 C11 -173.10(17) . . . . ?
C13 C12 N1 Sn1 -173.05(17) . . . . ?
C17 C12 N1 Sn1 6.2(2) . . . . ?
C1 C2 O1 Sn1 -3.6(3) . . . . ?
C3 C2 O1 Sn1 177.34(16) . . . . ?
C16 C17 O2 Sn1 173.11(15) . . . . ?
C12 C17 O2 Sn1 -7.9(2) . . . . ?

_refine_diff_density_max         0.683
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.058

