# 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 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2241142'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5A      .     Please Check 
RESPONSE: Initial coordinates of H5A/H5B were found from the electron
 density-difference map.
;
_vrf_PLAT077_1                   
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: The lattice water molecule has a partial site occupancy.
;
_vrf_PLAT094_1                   
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.10 Report
RESPONSE: This is due to poor crystal quality due to the presence
 of many minor crystal domains.
;
_vrf_PLAT971_1                   
;
PROBLEM: Check Calcd Resid. Dens.  0.85Ang From Sn2             2.43 eA-3  
RESPONSE: This is due to poor crystal quality due to the presence
 of many minor crystal domains.
;
_vrf_PLAT975_1                   
;
PROBLEM: Check Calcd Resid. Dens.  1.09Ang From O5      .       1.11 eA-3  
RESPONSE: This is due to poor crystal quality due to the presence
 of many minor crystal domains.
;
_vrf_PLAT976_1                   
;
PROBLEM: Check Calcd Resid. Dens.  0.77Ang From O5      .      -0.45 eA-3  
RESPONSE: This is due to poor crystal quality due to the presence
 of many minor crystal domains.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H17 N3 O2 Sn, 0.289(H2 O)'
_chemical_formula_sum            'C12 H17.58 N3 O2.29 Sn'
_chemical_formula_weight         359.21

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                   10.5118(4)
_cell_length_b                   11.5157(4)
_cell_length_c                   13.0702(5)
_cell_angle_alpha                107.0970(10)
_cell_angle_beta                 110.4520(10)
_cell_angle_gamma                94.1500(10)
_cell_volume                     1389.57(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9570
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      33.70
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             715.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.179
_exptl_absorpt_coefficient_mu    1.840
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            50330
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0285
_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       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.100
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5758
_reflns_number_gt                5497
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0950
-1.00 -1.00 0.00 0.0810
0.00 -1.00 0.00 0.0540
0.00 1.00 0.00 0.1020
1.00 -2.00 0.00 0.0400
-1.00 2.00 0.00 0.1050
1.00 -1.00 0.00 0.0350
-1.00 1.00 0.00 0.0910
1.00 -1.00 2.00 0.1120
-1.00 1.00 -2.00 0.0720
-2.00 1.00 0.00 0.0920
2.00 -1.00 0.00 0.0450
2.00 -1.00 -2.00 0.0550
-2.00 1.00 2.00 0.1480
-1.00 0.00 0.00 0.0840
1.00 0.00 0.00 0.0640
-1.00 -1.00 -2.00 0.0820
1.00 1.00 2.00 0.1400
-2.00 0.00 1.00 0.1200
2.00 0.00 -1.00 0.0740
1.00 1.00 -1.00 0.1020
-1.00 -1.00 1.00 0.1180
0.00 2.00 -1.00 0.0990
0.00 -2.00 1.00 0.0900
-1.00 -1.00 2.00 0.1430
1.00 1.00 -2.00 0.0930
-1.00 2.00 -2.00 0.0810
1.00 -2.00 2.00 0.0980
0.00 1.00 -2.00 0.0760
0.00 -1.00 2.00 0.1420
0.00 0.00 -1.00 0.0780
0.00 0.00 1.00 0.1600
0.00 -1.00 1.00 0.1100
-1.00 0.00 2.00 0.1660
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    
'SHELXT (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+9.5504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5758
_refine_ls_number_parameters     405
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.244
_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 0.7852(3) 0.85930(13) 0.33005(9) 0.0185(3) Uani 0.776(9) 1 d D . P A 1
O1 O 0.6864(6) 0.6721(5) 0.2939(5) 0.0202(16) Uani 0.776(9) 1 d D . P A 1
O2 O 0.8108(9) 1.0248(8) 0.2909(11) 0.0207(16) Uani 0.776(9) 1 d D U P A 1
Sn1A Sn 0.7536(5) 0.8721(4) 0.3257(4) 0.0185(3) Uani 0.224(9) 1 d D . P A 2
O1A O 0.654(3) 0.6855(16) 0.2908(16) 0.0202(16) Uani 0.224(9) 1 d D . P A 2
O2A O 0.838(4) 1.023(3) 0.291(4) 0.0207(16) Uani 0.224(9) 1 d D . P A 2
N1 N 0.5711(4) 0.4887(4) 0.1536(3) 0.0174(8) Uani 1 1 d D . . . .
H1A H 0.547(6) 0.467(5) 0.199(4) 0.021 Uiso 1 1 d D U . . .
H1B H 0.527(5) 0.453(5) 0.085(3) 0.021 Uiso 1 1 d D U . . .
N2 N 0.5962(4) 0.6579(3) 0.0989(3) 0.0178(8) Uani 1 1 d . . . . .
N3 N 0.6591(4) 0.7821(3) 0.1414(3) 0.0158(7) Uani 1 1 d D . . . .
C1 C 0.6162(4) 0.6118(4) 0.1840(4) 0.0152(8) Uani 1 1 d D . . . .
C2 C 0.6410(5) 0.8348(4) 0.0638(4) 0.0191(9) Uani 1 1 d . . . . .
H2A H 0.590293 0.783448 -0.014741 0.023 Uiso 1 1 calc R U . . .
C3 C 0.6897(5) 0.9633(4) 0.0836(4) 0.0195(9) Uani 1 1 d . . . . .
C4 C 0.7721(5) 1.0514(4) 0.1945(4) 0.0211(10) Uani 1 1 d D . . . .
C5 C 0.8055(5) 1.1748(5) 0.2005(5) 0.0247(10) Uani 1 1 d . . . . .
H5 H 0.858731 1.235935 0.274091 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7636(5) 1.2094(5) 0.1039(5) 0.0279(11) Uani 1 1 d . . . . .
H6 H 0.786898 1.293668 0.111565 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6870(6) 1.1214(5) -0.0057(5) 0.0297(12) Uani 1 1 d . . . . .
H7 H 0.659412 1.144738 -0.073054 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6519(5) 0.9997(5) -0.0147(5) 0.0257(11) Uani 1 1 d . . . . .
H8 H 0.600968 0.939311 -0.089229 0.031 Uiso 1 1 calc R U . . .
C9 C 0.9871(8) 0.8279(8) 0.3439(7) 0.0322(18) Uani 0.776(9) 1 d D U P A 1
H9A H 1.056552 0.890827 0.415371 0.039 Uiso 0.776(9) 1 calc R U P A 1
H9B H 0.995800 0.745450 0.351469 0.039 Uiso 0.776(9) 1 calc R U P A 1
C10 C 1.0183(11) 0.8333(11) 0.2412(10) 0.061(3) Uani 0.776(9) 1 d D U P A 1
H10A H 1.111572 0.817419 0.251860 0.091 Uiso 0.776(9) 1 calc R U P A 1
H10B H 1.012917 0.915624 0.234689 0.091 Uiso 0.776(9) 1 calc R U P A 1
H10C H 0.950602 0.770466 0.170169 0.091 Uiso 0.776(9) 1 calc R U P A 1
C9A C 0.957(2) 0.834(3) 0.382(2) 0.0322(18) Uani 0.224(9) 1 d D . P A 2
H9C H 1.024932 0.913259 0.427822 0.039 Uiso 0.224(9) 1 calc R U P A 2
H9D H 0.964885 0.784022 0.433019 0.039 Uiso 0.224(9) 1 calc R U P A 2
C10A C 0.988(4) 0.766(4) 0.279(3) 0.061(3) Uani 0.224(9) 1 d D . P A 2
H10D H 1.049726 0.709635 0.300026 0.091 Uiso 0.224(9) 1 calc R U P A 2
H10E H 1.032209 0.825326 0.255624 0.091 Uiso 0.224(9) 1 calc R U P A 2
H10F H 0.901142 0.718008 0.214649 0.091 Uiso 0.224(9) 1 calc R U P A 2
C11 C 0.6674(8) 0.9389(10) 0.4250(7) 0.0254(18) Uani 0.776(9) 1 d D . P A 1
H11A H 0.662490 0.892192 0.476506 0.031 Uiso 0.776(9) 1 calc R U P A 1
H11B H 0.714376 1.025373 0.474489 0.031 Uiso 0.776(9) 1 calc R U P A 1
C12 C 0.5208(11) 0.9382(11) 0.3451(9) 0.032(2) Uani 0.776(9) 1 d D . P A 1
H12A H 0.468499 0.972430 0.392169 0.048 Uiso 0.776(9) 1 calc R U P A 1
H12B H 0.474677 0.852956 0.294665 0.048 Uiso 0.776(9) 1 calc R U P A 1
H12C H 0.525063 0.988711 0.297323 0.048 Uiso 0.776(9) 1 calc R U P A 1
C11A C 0.623(3) 0.941(4) 0.411(3) 0.0254(18) Uani 0.224(9) 1 d D . P A 2
H11C H 0.596993 0.882800 0.446412 0.031 Uiso 0.224(9) 1 calc R U P A 2
H11D H 0.669925 1.022324 0.473550 0.031 Uiso 0.224(9) 1 calc R U P A 2
C12A C 0.497(5) 0.955(5) 0.318(4) 0.032(2) Uani 0.224(9) 1 d D . P A 2
H12D H 0.439565 1.001236 0.354233 0.048 Uiso 0.224(9) 1 calc R U P A 2
H12E H 0.442468 0.872909 0.265100 0.048 Uiso 0.224(9) 1 calc R U P A 2
H12F H 0.525729 1.000121 0.274471 0.048 Uiso 0.224(9) 1 calc R U P A 2
Sn2 Sn 0.20252(10) 0.40457(15) 0.21207(8) 0.01804(19) Uani 0.920(9) 1 d D . P B
1
O3 O 0.0223(7) 0.4646(6) 0.2344(5) 0.0229(14) Uani 0.920(9) 1 d D . P B 1
O4 O 0.4084(4) 0.3811(4) 0.2657(3) 0.0191(10) Uani 0.920(9) 1 d D U P B 1
Sn2A Sn 0.1886(11) 0.4284(13) 0.2018(8) 0.01804(19) Uani 0.080(9) 1 d D . P B 2
O3A O 0.020(8) 0.492(10) 0.243(7) 0.0229(14) Uani 0.080(9) 1 d D . P B 2
O4A O 0.393(2) 0.398(4) 0.282(5) 0.0191(10) Uani 0.080(9) 1 d D . P B 2
N4 N -0.0988(4) 0.4993(4) 0.3500(4) 0.0243(9) Uani 1 1 d D . . . .
H4A H -0.097(6) 0.515(6) 0.415(3) 0.029 Uiso 1 1 d D U . . .
H4B H -0.154(5) 0.520(6) 0.301(4) 0.029 Uiso 1 1 d D U . . .
N5 N 0.1086(4) 0.4386(4) 0.4135(3) 0.0204(8) Uani 1 1 d . . . . .
N6 N 0.2204(4) 0.4115(4) 0.3839(3) 0.0174(8) Uani 1 1 d D . . . .
C13 C 0.0136(5) 0.4669(4) 0.3312(4) 0.0199(9) Uani 1 1 d D . . . .
C14 C 0.3201(5) 0.3847(4) 0.4598(4) 0.0183(9) Uani 1 1 d . . . . .
H14 H 0.310878 0.390337 0.530790 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4436(5) 0.3472(4) 0.4477(4) 0.0177(9) Uani 1 1 d . . . . .
C16 C 0.4818(5) 0.3462(4) 0.3534(4) 0.0181(9) Uani 1 1 d D . . . .
C17 C 0.6058(5) 0.3084(4) 0.3535(4) 0.0214(10) Uani 1 1 d . . . . .
H17 H 0.631874 0.305842 0.290292 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6902(5) 0.2751(5) 0.4425(5) 0.0237(10) Uani 1 1 d . . . . .
H18 H 0.773303 0.249480 0.439947 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6555(5) 0.2784(5) 0.5367(5) 0.0245(10) Uani 1 1 d . . . . .
H19 H 0.714736 0.256772 0.599130 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5325(5) 0.3141(4) 0.5375(4) 0.0198(9) Uani 1 1 d . . . . .
H20 H 0.507998 0.316016 0.601288 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2418(9) 0.5556(6) 0.1554(6) 0.0272(14) Uani 0.920(9) 1 d D . P B 1
H21A H 0.189403 0.619459 0.178533 0.033 Uiso 0.920(9) 1 calc R U P B 1
H21B H 0.341586 0.593588 0.194938 0.033 Uiso 0.920(9) 1 calc R U P B 1
C22 C 0.2014(9) 0.5153(9) 0.0257(7) 0.0434(19) Uani 0.920(9) 1 d D U P B 1
H22A H 0.218810 0.587534 0.003871 0.065 Uiso 0.920(9) 1 calc R U P B 1
H22B H 0.102820 0.477103 -0.013945 0.065 Uiso 0.920(9) 1 calc R U P B 1
H22C H 0.256311 0.455056 0.002766 0.065 Uiso 0.920(9) 1 calc R U P B 1
C21A C 0.239(13) 0.591(5) 0.165(8) 0.0272(14) Uani 0.080(9) 1 d D . P B 2
H21C H 0.191101 0.655651 0.195976 0.033 Uiso 0.080(9) 1 calc R U P B 2
H21D H 0.339515 0.623985 0.205244 0.033 Uiso 0.080(9) 1 calc R U P B 2
C22A C 0.198(12) 0.569(10) 0.037(7) 0.0434(19) Uani 0.080(9) 1 d D . P B 2
H22D H 0.280314 0.566878 0.018467 0.065 Uiso 0.080(9) 1 calc R U P B 2
H22E H 0.152548 0.634933 0.016922 0.065 Uiso 0.080(9) 1 calc R U P B 2
H22F H 0.133221 0.488808 -0.007982 0.065 Uiso 0.080(9) 1 calc R U P B 2
C23 C 0.1102(7) 0.2211(6) 0.0990(5) 0.0302(15) Uani 0.920(9) 1 d D . P B 1
H23A H 0.009647 0.215850 0.058922 0.036 Uiso 0.920(9) 1 calc R U P B 1
H23B H 0.150055 0.199083 0.039108 0.036 Uiso 0.920(9) 1 calc R U P B 1
C24 C 0.1323(8) 0.1262(6) 0.1643(6) 0.0418(18) Uani 0.920(9) 1 d D . P B 1
H24A H 0.231573 0.134545 0.207971 0.063 Uiso 0.920(9) 1 calc R U P B 1
H24B H 0.094635 0.041993 0.107915 0.063 Uiso 0.920(9) 1 calc R U P B 1
H24C H 0.084785 0.142350 0.218026 0.063 Uiso 0.920(9) 1 calc R U P B 1
C23A C 0.096(7) 0.271(5) 0.051(4) 0.0302(15) Uani 0.080(9) 1 d D . P B 2
H23C H -0.002910 0.268907 0.009592 0.036 Uiso 0.080(9) 1 calc R U P B 2
H23D H 0.144535 0.265249 -0.002920 0.036 Uiso 0.080(9) 1 calc R U P B 2
C24A C 0.118(11) 0.167(7) 0.105(9) 0.0418(18) Uani 0.080(9) 1 d D . P B 2
H24D H 0.212434 0.185528 0.163071 0.063 Uiso 0.080(9) 1 calc R U P B 2
H24E H 0.102649 0.087509 0.043549 0.063 Uiso 0.080(9) 1 calc R U P B 2
H24F H 0.051787 0.162016 0.141537 0.063 Uiso 0.080(9) 1 calc R U P B 2
O5 O 0.9237(7) 0.8191(7) 0.5481(6) 0.032(2) Uani 0.579(14) 1 d D . P . .
H5A H 0.885(11) 0.875(7) 0.578(9) 0.039 Uiso 0.579(14) 1 d D U P . .
H5B H 0.933(12) 0.757(6) 0.568(9) 0.039 Uiso 0.579(14) 1 d D U P . .


_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 C11 2.117(7) . ?
Sn1 C9 2.133(8) . ?
Sn1 O2 2.136(6) . ?
Sn1 O1 2.164(5) . ?
Sn1 N3 2.209(4) . ?
O1 C1 1.300(7) . ?
O2 C4 1.318(12) . ?
Sn1A C11A 2.117(18) . ?
Sn1A C9A 2.126(18) . ?
Sn1A O2A 2.127(16) . ?
Sn1A N3 2.138(6) . ?
Sn1A O1A 2.164(16) . ?
O1A C1 1.302(17) . ?
O2A C4 1.36(4) . ?
N1 C1 1.353(6) . ?
N1 H1A 0.81(3) . ?
N1 H1B 0.81(3) . ?
N2 C1 1.327(6) . ?
N2 N3 1.389(5) . ?
N3 C2 1.296(6) . ?
C2 C3 1.446(6) . ?
C2 H2A 0.9500 . ?
C3 C8 1.403(7) . ?
C3 C4 1.418(7) . ?
C4 C5 1.410(7) . ?
C5 C6 1.372(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.506(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9A C10A 1.50(2) . ?
C9A H9C 0.9900 . ?
C9A H9D 0.9900 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 C12 1.528(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11A C12A 1.51(2) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
Sn2 O4 2.094(4) . ?
Sn2 C23 2.111(7) . ?
Sn2 O3 2.146(4) . ?
Sn2 C21 2.147(6) . ?
Sn2 N6 2.164(4) . ?
O3 C13 1.294(6) . ?
O4 C16 1.330(6) . ?
Sn2A C23A 2.11(2) . ?
Sn2A O4A 2.140(17) . ?
Sn2A O3A 2.15(2) . ?
Sn2A C21A 2.15(2) . ?
Sn2A N6 2.354(11) . ?
O3A C13 1.30(2) . ?
O4A C16 1.376(16) . ?
N4 C13 1.344(6) . ?
N4 H4A 0.81(3) . ?
N4 H4B 0.81(3) . ?
N5 C13 1.328(6) . ?
N5 N6 1.389(5) . ?
N6 C14 1.295(6) . ?
C14 C15 1.443(6) . ?
C14 H14 0.9500 . ?
C15 C20 1.394(7) . ?
C15 C16 1.421(6) . ?
C16 C17 1.404(6) . ?
C17 C18 1.371(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.509(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21A C22A 1.51(2) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C24 1.556(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23A C24A 1.55(2) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
O5 H5A 0.86(2) . ?
O5 H5B 0.83(2) . ?

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
C11 Sn1 C9 144.3(3) . . ?
C11 Sn1 O2 89.5(4) . . ?
C9 Sn1 O2 93.7(3) . . ?
C11 Sn1 O1 93.0(3) . . ?
C9 Sn1 O1 99.0(3) . . ?
O2 Sn1 O1 154.2(4) . . ?
C11 Sn1 N3 111.7(2) . . ?
C9 Sn1 N3 104.0(2) . . ?
O2 Sn1 N3 82.1(4) . . ?
O1 Sn1 N3 73.16(18) . . ?
C1 O1 Sn1 113.6(4) . . ?
C4 O2 Sn1 134.4(8) . . ?
C11A Sn1A C9A 134.0(13) . . ?
C11A Sn1A O2A 106.1(18) . . ?
C9A Sn1A O2A 86.8(14) . . ?
C11A Sn1A N3 117.2(10) . . ?
C9A Sn1A N3 107.3(8) . . ?
O2A Sn1A N3 86.6(14) . . ?
C11A Sn1A O1A 89.2(15) . . ?
C9A Sn1A O1A 94.0(12) . . ?
O2A Sn1A O1A 157.8(15) . . ?
N3 Sn1A O1A 72.0(6) . . ?
C1 O1A Sn1A 114.8(13) . . ?
C4 O2A Sn1A 122(2) . . ?
C1 N1 H1A 116(4) . . ?
C1 N1 H1B 115(4) . . ?
H1A N1 H1B 118(6) . . ?
C1 N2 N3 111.6(4) . . ?
C2 N3 N2 115.3(4) . . ?
C2 N3 Sn1A 126.3(3) . . ?
N2 N3 Sn1A 118.0(3) . . ?
C2 N3 Sn1 129.0(3) . . ?
N2 N3 Sn1 115.7(3) . . ?
O1 C1 N2 125.7(4) . . ?
O1A C1 N2 120.2(10) . . ?
O1 C1 N1 116.5(4) . . ?
O1A C1 N1 121.1(9) . . ?
N2 C1 N1 117.5(4) . . ?
N3 C2 C3 127.1(4) . . ?
N3 C2 H2A 116.4 . . ?
C3 C2 H2A 116.4 . . ?
C8 C3 C4 119.6(4) . . ?
C8 C3 C2 116.5(4) . . ?
C4 C3 C2 123.9(4) . . ?
O2 C4 C5 119.4(6) . . ?
O2A C4 C5 117.2(15) . . ?
O2 C4 C3 123.3(6) . . ?
O2A C4 C3 124.7(17) . . ?
C5 C4 C3 117.2(5) . . ?
C6 C5 C4 122.3(5) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 118.9(5) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C3 121.6(5) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 H8 119.2 . . ?
C10 C9 Sn1 113.0(5) . . ?
C10 C9 H9A 109.0 . . ?
Sn1 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
Sn1 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10A C9A Sn1A 110.0(17) . . ?
C10A C9A H9C 109.7 . . ?
Sn1A C9A H9C 109.7 . . ?
C10A C9A H9D 109.7 . . ?
Sn1A C9A H9D 109.7 . . ?
H9C C9A H9D 108.2 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12 C11 Sn1 111.9(6) . . ?
C12 C11 H11A 109.2 . . ?
Sn1 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
Sn1 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12A C11A Sn1A 105(3) . . ?
C12A C11A H11C 110.7 . . ?
Sn1A C11A H11C 110.7 . . ?
C12A C11A H11D 110.7 . . ?
Sn1A C11A H11D 110.7 . . ?
H11C C11A H11D 108.8 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O4 Sn2 C23 97.5(2) . . ?
O4 Sn2 O3 155.9(2) . . ?
C23 Sn2 O3 98.8(3) . . ?
O4 Sn2 C21 94.1(2) . . ?
C23 Sn2 C21 124.1(3) . . ?
O3 Sn2 C21 91.3(2) . . ?
O4 Sn2 N6 85.33(17) . . ?
C23 Sn2 N6 107.2(2) . . ?
O3 Sn2 N6 73.00(16) . . ?
C21 Sn2 N6 128.3(2) . . ?
C13 O3 Sn2 114.6(4) . . ?
C16 O4 Sn2 129.7(3) . . ?
C23A Sn2A O4A 104(3) . . ?
C23A Sn2A O3A 105(4) . . ?
O4A Sn2A O3A 141(3) . . ?
C23A Sn2A C21A 113(3) . . ?
O4A Sn2A C21A 100(3) . . ?
O3A Sn2A C21A 92(4) . . ?
C23A Sn2A N6 120(2) . . ?
O4A Sn2A N6 69.9(16) . . ?
O3A Sn2A N6 73.7(9) . . ?
C21A Sn2A N6 128(2) . . ?
C13 O3A Sn2A 111.2(15) . . ?
C16 O4A Sn2A 150(2) . . ?
C13 N4 H4A 118(4) . . ?
C13 N4 H4B 117(5) . . ?
H4A N4 H4B 123(6) . . ?
C13 N5 N6 111.2(4) . . ?
C14 N6 N5 115.9(4) . . ?
C14 N6 Sn2 127.1(3) . . ?
N5 N6 Sn2 116.8(3) . . ?
C14 N6 Sn2A 133.0(4) . . ?
N5 N6 Sn2A 111.1(4) . . ?
O3 C13 N5 124.1(5) . . ?
O3A C13 N5 131(2) . . ?
O3 C13 N4 118.3(5) . . ?
O3A C13 N4 110.3(12) . . ?
N5 C13 N4 117.6(4) . . ?
N6 C14 C15 126.8(4) . . ?
N6 C14 H14 116.6 . . ?
C15 C14 H14 116.6 . . ?
C20 C15 C16 118.7(4) . . ?
C20 C15 C14 116.9(4) . . ?
C16 C15 C14 124.4(4) . . ?
O4 C16 C17 117.7(4) . . ?
O4A C16 C17 131(2) . . ?
O4 C16 C15 124.0(4) . . ?
O4A C16 C15 110(2) . . ?
C17 C16 C15 118.3(4) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 118.6(5) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C15 122.2(4) . . ?
C19 C20 H20 118.9 . . ?
C15 C20 H20 118.9 . . ?
C22 C21 Sn2 112.5(5) . . ?
C22 C21 H21A 109.1 . . ?
Sn2 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
Sn2 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22A C21A Sn2A 113(5) . . ?
C22A C21A H21C 108.9 . . ?
Sn2A C21A H21C 108.9 . . ?
C22A C21A H21D 108.9 . . ?
Sn2A C21A H21D 108.9 . . ?
H21C C21A H21D 107.8 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C24 C23 Sn2 112.3(4) . . ?
C24 C23 H23A 109.2 . . ?
Sn2 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
Sn2 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24A C23A Sn2A 100(4) . . ?
C24A C23A H23C 111.7 . . ?
Sn2A C23A H23C 111.7 . . ?
C24A C23A H23D 111.7 . . ?
Sn2A C23A H23D 111.7 . . ?
H23C C23A H23D 109.5 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
H5A O5 H5B 121(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
C1 N2 N3 C2 -178.2(4) . . . . ?
C1 N2 N3 Sn1A -5.3(5) . . . . ?
C1 N2 N3 Sn1 5.0(5) . . . . ?
Sn1 O1 C1 N2 -4.1(7) . . . . ?
Sn1 O1 C1 N1 169.4(3) . . . . ?
Sn1A O1A C1 N2 -22(2) . . . . ?
Sn1A O1A C1 N1 170.4(8) . . . . ?
N3 N2 C1 O1 -0.6(7) . . . . ?
N3 N2 C1 O1A 18.2(17) . . . . ?
N3 N2 C1 N1 -174.0(4) . . . . ?
N2 N3 C2 C3 177.4(4) . . . . ?
Sn1A N3 C2 C3 5.2(7) . . . . ?
Sn1 N3 C2 C3 -6.3(7) . . . . ?
N3 C2 C3 C8 -177.4(5) . . . . ?
N3 C2 C3 C4 2.9(8) . . . . ?
Sn1 O2 C4 C5 178.8(6) . . . . ?
Sn1 O2 C4 C3 3.0(11) . . . . ?
Sn1A O2A C4 C5 155.6(19) . . . . ?
Sn1A O2A C4 C3 -35(4) . . . . ?
C8 C3 C4 O2 179.4(6) . . . . ?
C2 C3 C4 O2 -1.0(8) . . . . ?
C8 C3 C4 O2A -166(2) . . . . ?
C2 C3 C4 O2A 14(2) . . . . ?
C8 C3 C4 C5 3.5(7) . . . . ?
C2 C3 C4 C5 -176.8(4) . . . . ?
O2 C4 C5 C6 -177.5(6) . . . . ?
O2A C4 C5 C6 169(2) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
C4 C5 C6 C7 -1.0(8) . . . . ?
C5 C6 C7 C8 1.3(8) . . . . ?
C6 C7 C8 C3 0.9(8) . . . . ?
C4 C3 C8 C7 -3.4(8) . . . . ?
C2 C3 C8 C7 176.9(5) . . . . ?
C13 N5 N6 C14 178.9(4) . . . . ?
C13 N5 N6 Sn2 -5.7(5) . . . . ?
C13 N5 N6 Sn2A 0.0(6) . . . . ?
Sn2 O3 C13 N5 2.0(8) . . . . ?
Sn2 O3 C13 N4 -177.7(4) . . . . ?
Sn2A O3A C13 N5 19(10) . . . . ?
Sn2A O3A C13 N4 -175(4) . . . . ?
N6 N5 C13 O3 2.4(7) . . . . ?
N6 N5 C13 O3A -13(7) . . . . ?
N6 N5 C13 N4 -177.9(4) . . . . ?
N5 N6 C14 C15 176.6(4) . . . . ?
Sn2 N6 C14 C15 1.7(7) . . . . ?
Sn2A N6 C14 C15 -4.8(8) . . . . ?
N6 C14 C15 C20 -175.4(5) . . . . ?
N6 C14 C15 C16 6.9(7) . . . . ?
Sn2 O4 C16 C17 164.6(3) . . . . ?
Sn2 O4 C16 C15 -16.7(7) . . . . ?
Sn2A O4A C16 C17 152(7) . . . . ?
Sn2A O4A C16 C15 -36(9) . . . . ?
C20 C15 C16 O4 -176.9(4) . . . . ?
C14 C15 C16 O4 0.7(7) . . . . ?
C20 C15 C16 O4A -171(2) . . . . ?
C14 C15 C16 O4A 6(2) . . . . ?
C20 C15 C16 C17 1.8(7) . . . . ?
C14 C15 C16 C17 179.4(4) . . . . ?
O4 C16 C17 C18 177.7(5) . . . . ?
O4A C16 C17 C18 170(3) . . . . ?
C15 C16 C17 C18 -1.1(7) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C17 C18 C19 C20 1.1(8) . . . . ?
C18 C19 C20 C15 -0.4(8) . . . . ?
C16 C15 C20 C19 -1.1(7) . . . . ?
C14 C15 C20 C19 -178.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O4 0.81(3) 2.25(4) 3.020(5) 159(5) . yes
N1 H1A O4A 0.81(3) 2.46(5) 3.23(4) 159(5) . yes
N1 H1B N2 0.81(3) 2.20(3) 3.012(5) 175(6) 2_665 yes
N4 H4A N5 0.81(3) 2.19(3) 3.002(6) 176(6) 2_566 yes
N4 H4B O1 0.81(3) 2.51(5) 3.155(7) 137(6) 1_455 yes
O5 H5B N5 0.83(2) 2.36(4) 3.166(8) 163(11) 2_666 yes

_refine_diff_density_max         2.465
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2241146'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_5                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          8 Report
RESPONSE: The crystals were multidomain with rather high mosaicity.
 The studied crystal had small overlap of reflections from two major domains,
 therefore it was processed as a single crystal to provide a better model
 quality. Intensities of a few reflections suffered from interdomain overlap;
 eight most disagreeable reflections were removed from the final steps of
 the refinement. 
;
# end Validation Reply Form
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 N3 O2 Sn'
_chemical_formula_sum            'C23 H23 N3 O2 Sn'
_chemical_formula_weight         492.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn O2 N3 C23 H29'
_chemical_oxdiff_usercomment     702016_msyr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9435(3)
_cell_length_b                   15.3162(6)
_cell_length_c                   14.8791(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.794(4)
_cell_angle_gamma                90
_cell_volume                     2019.32(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6114
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.8650
_cell_measurement_theta_min      4.1500
_shelx_estimated_absorpt_T_max   0.578
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    10.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0328
0 1 0 0.0272
-1 -1 -2 0.0606
0 0 -3 0.0554
0 0 3 0.0529
1 1 -1 0.0460
-1 -1 1 0.0638
0 -2 -3 0.0469
0 2 3 0.0486
-1 -2 -1 0.0553
-1 0 0 0.0674
1 0 0 0.0472
-1 2 1 0.0307
0 -2 1 0.0417
0 2 -1 0.0336
-1 1 -2 0.0478
1 -1 2 0.0497
0 -2 3 0.0484
-1 2 0 0.0350
1 -2 0 0.0380
0 -2 -1 0.0307

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1915 -0.9237 0.1564 -0.0001 -0.0967 0.0277
-0.1915 0.9237 -0.1564 0.0001 0.0967 -0.0277
-1.2075 -1.3450 -2.4198 -0.2053 0.0875 0.3020
-0.2770 0.1241 -3.3775 -0.3195 0.1360 0.1059
0.2770 -0.1241 3.3775 0.3195 -0.1360 -0.1059
0.9304 1.4690 -0.9577 -0.1141 0.0485 -0.1961
-0.9304 -1.4690 0.9577 0.1141 -0.0485 0.1961
0.1059 -1.7233 -3.0647 -0.3196 -0.0575 0.1613
-0.1059 1.7233 3.0647 0.3196 0.0575 -0.1613
-0.6928 -1.7325 -0.8532 -0.0742 -0.0409 0.2208
-0.5609 -0.2727 0.4006 0.0571 0.0241 0.0842
0.5609 0.2727 -0.4006 -0.0571 -0.0241 -0.0842
-0.6206 2.1108 1.4981 0.1884 0.1859 -0.0800
-0.1780 -2.1200 0.7134 0.0570 -0.1693 0.1395
0.1780 2.1200 -0.7134 -0.0570 0.1693 -0.1395
-0.7062 1.3112 -1.7230 -0.1311 0.2251 0.0536
0.7062 -1.3112 1.7230 0.1311 -0.2251 -0.0536
-0.4157 -1.8565 2.5243 0.2453 -0.1769 0.1149
-0.9438 1.5747 0.0879 0.0572 0.2176 0.0289
0.9438 -1.5747 -0.0879 -0.0572 -0.2176 -0.0289
0.0596 -2.3835 -1.0974 -0.1313 -0.1617 0.1642

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25821
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.969
_diffrn_reflns_theta_min         4.162
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -30.00   0.50    5.00    --  -48.70 -70.00  17.00  180
  2  ω    -67.00  24.00   0.50    5.00    --  -48.70  70.00 148.00  182
  3  ω    -22.00  67.00   0.50    5.00    --   48.70 -70.00  17.00  178
  4  ω    -87.00 -14.00   0.50   20.00    --  -86.25  70.00 148.00  146
  5  ω   -137.00-112.00   0.50   20.00    --  -86.25 -70.00  17.00   50
  6  ω     89.00 130.00   0.50   20.00    --  107.75  70.00 148.00   82
  7  ω     41.00  87.00   0.50   20.00    --  107.75 -70.00  17.00   92
  8  ω   -117.00 -74.00   0.50    5.00    --  -48.70-125.00-180.00   86
  9  ω     30.00  76.00   0.50    5.00    --   48.70  70.00 148.00   92
 10  ω     38.00  93.00   0.50    5.00    --   48.70-125.00   0.00  110
 11  ω    -43.00 -17.00   0.50   20.00    --  -86.25  45.00 -30.00   52
 12  ω     40.00  96.00   0.50   20.00    --  107.75-111.00  96.59  112
 13  ω     37.00  63.00   0.50   20.00    --  107.75 -80.00  93.98   52
 14  ω    128.00 153.00   0.50   20.00    --  107.75  45.00  90.00   50
 15  ω    107.00 139.00   0.50   20.00    --  107.75  61.00-180.00   64
 16  ω     39.00  69.00   0.50   20.00    --  107.75 -61.00  90.00   60
 17  ω    147.00 176.00   0.50   20.00    --  107.75  61.00-180.00   58
 18  ω     73.00 103.00   0.50   20.00    --  107.75 -77.00   0.00   60
 19  ω    102.00 127.00   0.50   20.00    --  107.75  30.00-120.00   50
 20  ω    130.00 176.00   0.50   20.00    --  107.75  30.00-120.00   92
 21  ω     36.00  61.00   0.50   20.00    --  107.75 -61.00 120.00   50
 22  ω    122.00 176.00   0.50   20.00    --  107.75 117.00  73.77  108
 23  ω     42.00  69.00   0.50   20.00    --  107.75-125.00 -30.00   54
 24  ω    106.00 146.00   0.50   20.00    --  107.75  74.00-116.13   80
 25  ω     39.00  74.00   0.50   20.00    --  107.75-103.00 120.30   70
 26  ω     41.00  71.00   0.50   20.00    --  107.75 -61.00 150.00   60
 27  ω     40.00  97.00   0.50   20.00    --  107.75-113.00  37.84  114
 28  ω     99.00 151.00   0.50   20.00    --  107.75  30.00 120.00  104
 29  ω     70.00 128.00   0.50   20.00    --  107.75 -85.00-107.05  116
 30  ω     37.00  66.00   0.50   20.00    --  107.75 -61.00  60.00   58
 31  ω     55.00 104.00   0.50   20.00    --  107.75 -95.00-180.00   98
 32  ω     86.00 136.00   0.50   20.00    --  107.75  77.00 -30.00  100
 33  ω    140.00 165.00   0.50   20.00    --  107.75  77.00 -30.00   50
 34  ω     37.00  63.00   0.50   20.00    --  107.75 -77.00-150.00   52
 35  ω     42.00  67.00   0.50   20.00    --  107.75 -77.00 -60.00   50
 36  ω     74.00 100.00   0.50   20.00    --  107.75 -77.00 -60.00   52
 37  ω     54.00 103.00   0.50   20.00    --  107.75 -95.00 120.00   98
 38  ω    118.00 177.00   0.50   20.00    --  107.75  15.00 -30.00  118
 39  ω     87.00 117.00   0.50   20.00    --  107.75 -80.00  93.98   60
 40  ω     97.00 135.00   0.50   20.00    --  107.75  30.00 150.00   76
 41  ω     46.00  72.00   0.50   20.00    --  107.75 -95.00 -90.00   52
 42  ω     50.00  76.00   0.50   20.00    --  107.75-118.00 -78.66   52
 43  ω     83.00 109.00   0.50   20.00    --  107.75-118.00 -78.66   52
 44  ω     45.00  71.00   0.50   20.00    --  107.75-125.00-120.00   52
 45  ω     62.00  88.00   0.50   20.00    --  107.75-125.00 120.00   52
 46  ω    103.00 129.00   0.50   20.00    --  107.75 125.00   0.00   52
 47  ω    142.00 168.00   0.50   20.00    --  107.75 125.00   0.00   52
 48  ω     99.00 126.00   0.50   20.00    --  107.75  61.00   0.00   54
 49  ω    137.00 174.00   0.50   20.00    --  107.75  61.00   0.00   74
 50  ω     45.00  71.00   0.50   20.00    --  107.75 -61.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0362837000
_diffrn_orient_matrix_UB_12      0.0091145000
_diffrn_orient_matrix_UB_13      0.0978945000
_diffrn_orient_matrix_UB_21      -0.1019649000
_diffrn_orient_matrix_UB_22      0.0786608000
_diffrn_orient_matrix_UB_23      -0.0290025000
_diffrn_orient_matrix_UB_31      -0.1360622000
_diffrn_orient_matrix_UB_32      -0.0619583000
_diffrn_orient_matrix_UB_33      -0.0224764000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3910
_reflns_number_total             4290
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+1.4427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.68922(2) 0.71685(2) 0.55115(2) 0.01985(9) Uani 1 1 d . . . . .
O1 O 0.7181(2) 0.61480(14) 0.65304(14) 0.0262(4) Uani 1 1 d . . . . .
O2 O 0.4754(2) 0.74010(15) 0.60025(15) 0.0287(4) Uani 1 1 d . . . . .
N1 N 0.9316(2) 0.64887(16) 0.54579(15) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.8288(3) 0.77556(16) 0.43513(18) 0.0222(5) Uani 1 1 d . . . . .
N3 N 0.5635(3) 0.83508(16) 0.46396(17) 0.0229(5) Uani 1 1 d . . . . .
C1 C 0.8390(3) 0.56585(18) 0.66070(19) 0.0227(5) Uani 1 1 d . . . . .
C2 C 0.8550(3) 0.4945(2) 0.72215(19) 0.0262(6) Uani 1 1 d . . . . .
H2 H 0.776402 0.481980 0.757226 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9825(3) 0.4430(2) 0.7318(2) 0.0277(6) Uani 1 1 d . . . . .
H3 H 0.990917 0.395901 0.773641 0.033 Uiso 1 1 calc R U . . .
C4 C 1.1000(3) 0.4594(2) 0.6806(2) 0.0280(6) Uani 1 1 d . . . . .
H4 H 1.188387 0.424273 0.688541 0.034 Uiso 1 1 calc R U . . .
C5 C 1.0866(3) 0.5267(2) 0.61860(19) 0.0257(6) Uani 1 1 d . . . . .
H5 H 1.165239 0.537032 0.582937 0.031 Uiso 1 1 calc R U . . .
C6 C 0.9581(3) 0.58002(19) 0.60764(18) 0.0213(5) Uani 1 1 d . . . . .
C7 C 1.0178(3) 0.67231(19) 0.48818(19) 0.0228(5) Uani 1 1 d . . . . .
H7 H 1.112516 0.644824 0.486207 0.027 Uiso 1 1 calc R U . . .
C8 C 0.9652(3) 0.74326(19) 0.42513(19) 0.0231(5) Uani 1 1 d . . . . .
C9 C 1.0474(4) 0.7745(2) 0.3585(2) 0.0260(6) Uani 1 1 d . . . . .
H9 H 1.143976 0.751047 0.352746 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9859(3) 0.8403(2) 0.30078(19) 0.0276(6) Uani 1 1 d . . . . .
H10 H 1.039256 0.862196 0.254544 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8447(4) 0.8737(2) 0.3118(2) 0.0283(6) Uani 1 1 d . . . . .
H11 H 0.800463 0.919021 0.273534 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7690(3) 0.83910(19) 0.38035(19) 0.0243(6) Uani 1 1 d . . . . .
C13 C 0.6212(3) 0.87097(19) 0.3988(2) 0.0257(6) Uani 1 1 d . . . . .
H13 H 0.570282 0.916524 0.363729 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4289(3) 0.85911(19) 0.4958(2) 0.0244(5) Uani 1 1 d . . . . .
C15 C 0.3399(3) 0.9305(2) 0.4650(2) 0.0297(6) Uani 1 1 d . . . . .
H15 H 0.366903 0.965463 0.416960 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2121(3) 0.9508(2) 0.5041(2) 0.0330(7) Uani 1 1 d . . . . .
H16 H 0.151235 0.999407 0.483041 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1739(3) 0.8990(2) 0.5749(2) 0.0314(7) Uani 1 1 d . . . . .
H17 H 0.086717 0.913141 0.601980 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2596(3) 0.8281(2) 0.6062(2) 0.0281(6) Uani 1 1 d . . . . .
H18 H 0.230252 0.793476 0.653783 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3919(3) 0.8060(2) 0.5679(2) 0.0237(5) Uani 1 1 d . . . . .
C20 C 0.5976(3) 0.6255(2) 0.4496(2) 0.0262(6) Uani 1 1 d . . . . .
H20A H 0.610514 0.649238 0.389244 0.031 Uiso 1 1 calc R U . . .
H20B H 0.656330 0.570612 0.458061 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4309(3) 0.6043(2) 0.4505(3) 0.0349(7) Uani 1 1 d . . . . .
H21A H 0.399221 0.559413 0.404939 0.052 Uiso 1 1 calc R U . . .
H21B H 0.370426 0.657159 0.436508 0.052 Uiso 1 1 calc R U . . .
H21C H 0.415964 0.582733 0.510672 0.052 Uiso 1 1 calc R U . . .
C22 C 0.7971(4) 0.8159(2) 0.6383(2) 0.0315(7) Uani 1 1 d . . . . .
H22A H 0.854258 0.854211 0.601586 0.038 Uiso 1 1 calc R U . . .
H22B H 0.717628 0.851981 0.660166 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9039(4) 0.7853(2) 0.7202(2) 0.0383(8) Uani 1 1 d . . . . .
H23A H 0.943564 0.835944 0.755904 0.057 Uiso 1 1 calc R U . . .
H23B H 0.987611 0.752812 0.699853 0.057 Uiso 1 1 calc R U . . .
H23C H 0.849444 0.747235 0.757619 0.057 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 O1 2.168(2) . ?
Sn1 O2 2.167(2) . ?
Sn1 N1 2.416(2) . ?
Sn1 N2 2.435(3) . ?
Sn1 N3 2.415(2) . ?
Sn1 C20 2.139(3) . ?
Sn1 C22 2.138(3) . ?
O1 C1 1.308(3) . ?
O2 C19 1.307(4) . ?
N1 C6 1.399(4) . ?
N1 C7 1.279(4) . ?
N2 C8 1.344(4) . ?
N2 C12 1.334(4) . ?
N3 C13 1.282(4) . ?
N3 C14 1.402(4) . ?
C1 C2 1.420(4) . ?
C1 C6 1.425(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.470(4) . ?
C8 C9 1.396(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(4) . ?
C12 C13 1.469(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C14 C19 1.420(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.422(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.528(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.517(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
O1 Sn1 N1 71.95(8) . . ?
O1 Sn1 N2 137.56(8) . . ?
O1 Sn1 N3 156.75(8) . . ?
O2 Sn1 O1 84.81(8) . . ?
O2 Sn1 N1 156.74(8) . . ?
O2 Sn1 N2 137.62(8) . . ?
O2 Sn1 N3 71.94(8) . . ?
N1 Sn1 N2 65.63(8) . . ?
N3 Sn1 N1 131.30(8) . . ?
N3 Sn1 N2 65.69(8) . . ?
C20 Sn1 O1 91.16(11) . . ?
C20 Sn1 O2 94.28(10) . . ?
C20 Sn1 N1 87.37(9) . . ?
C20 Sn1 N2 85.69(10) . . ?
C20 Sn1 N3 90.30(10) . . ?
C22 Sn1 O1 94.94(11) . . ?
C22 Sn1 O2 91.45(11) . . ?
C22 Sn1 N1 89.57(10) . . ?
C22 Sn1 N2 86.30(11) . . ?
C22 Sn1 N3 86.15(11) . . ?
C22 Sn1 C20 171.98(13) . . ?
C1 O1 Sn1 119.50(17) . . ?
C19 O2 Sn1 119.24(18) . . ?
C6 N1 Sn1 112.07(17) . . ?
C7 N1 Sn1 121.73(19) . . ?
C7 N1 C6 126.1(2) . . ?
C8 N2 Sn1 120.19(19) . . ?
C12 N2 Sn1 120.1(2) . . ?
C12 N2 C8 119.7(3) . . ?
C13 N3 Sn1 121.44(19) . . ?
C13 N3 C14 126.6(3) . . ?
C14 N3 Sn1 111.95(19) . . ?
O1 C1 C2 120.5(3) . . ?
O1 C1 C6 122.4(3) . . ?
C2 C1 C6 117.2(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
N1 C6 C1 114.0(2) . . ?
N1 C6 C5 125.4(3) . . ?
C5 C6 C1 120.6(3) . . ?
N1 C7 H7 121.1 . . ?
N1 C7 C8 117.7(2) . . ?
C8 C7 H7 121.1 . . ?
N2 C8 C7 114.7(2) . . ?
N2 C8 C9 121.7(3) . . ?
C9 C8 C7 123.6(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.9(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
N2 C12 C11 121.8(3) . . ?
N2 C12 C13 115.1(3) . . ?
C11 C12 C13 123.1(3) . . ?
N3 C13 C12 117.6(3) . . ?
N3 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
N3 C14 C19 113.8(3) . . ?
C15 C14 N3 125.0(3) . . ?
C15 C14 C19 121.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
O2 C19 C14 122.7(3) . . ?
O2 C19 C18 120.0(3) . . ?
C14 C19 C18 117.2(3) . . ?
Sn1 C20 H20A 108.7 . . ?
Sn1 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 Sn1 114.4(2) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Sn1 C22 H22A 108.1 . . ?
Sn1 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 Sn1 116.8(2) . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Sn1 O1 C1 C2 -175.2(2) . . . . ?
Sn1 O1 C1 C6 3.6(4) . . . . ?
Sn1 O2 C19 C14 5.6(4) . . . . ?
Sn1 O2 C19 C18 -173.1(2) . . . . ?
Sn1 N1 C6 C1 -0.9(3) . . . . ?
Sn1 N1 C6 C5 178.2(2) . . . . ?
Sn1 N1 C7 C8 0.6(3) . . . . ?
Sn1 N2 C8 C7 0.2(3) . . . . ?
Sn1 N2 C8 C9 179.1(2) . . . . ?
Sn1 N2 C12 C11 -179.0(2) . . . . ?
Sn1 N2 C12 C13 2.4(3) . . . . ?
Sn1 N3 C13 C12 -1.5(4) . . . . ?
Sn1 N3 C14 C15 173.4(2) . . . . ?
Sn1 N3 C14 C19 -3.5(3) . . . . ?
O1 C1 C2 C3 -179.2(3) . . . . ?
O1 C1 C6 N1 -1.6(4) . . . . ?
O1 C1 C6 C5 179.3(3) . . . . ?
N1 C7 C8 N2 -0.5(4) . . . . ?
N1 C7 C8 C9 -179.4(3) . . . . ?
N2 C8 C9 C10 -0.4(5) . . . . ?
N2 C12 C13 N3 -0.6(4) . . . . ?
N3 C14 C15 C16 -177.1(3) . . . . ?
N3 C14 C19 O2 -0.9(4) . . . . ?
N3 C14 C19 C18 177.8(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C1 C6 N1 177.2(2) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C4 C5 C6 N1 -178.8(3) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C6 N1 C7 C8 176.4(2) . . . . ?
C6 C1 C2 C3 2.0(4) . . . . ?
C7 N1 C6 C1 -177.0(3) . . . . ?
C7 N1 C6 C5 2.1(4) . . . . ?
C7 C8 C9 C10 178.4(3) . . . . ?
C8 N2 C12 C11 0.1(4) . . . . ?
C8 N2 C12 C13 -178.5(3) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 N2 0.2(5) . . . . ?
C10 C11 C12 C13 178.7(3) . . . . ?
C11 C12 C13 N3 -179.2(3) . . . . ?
C12 N2 C8 C7 -178.8(3) . . . . ?
C12 N2 C8 C9 0.0(4) . . . . ?
C13 N3 C14 C15 -4.4(5) . . . . ?
C13 N3 C14 C19 178.7(3) . . . . ?
C14 N3 C13 C12 176.0(3) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C15 C14 C19 O2 -177.9(3) . . . . ?
C15 C14 C19 C18 0.8(4) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
C17 C18 C19 O2 177.7(3) . . . . ?
C17 C18 C19 C14 -1.1(4) . . . . ?
C19 C14 C15 C16 -0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.847
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2241145'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT918_4                   
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .         18 Check 
RESPONSE: They are likely affected by the reflections from minor domains.
These reflections cannot be removed without worsening the model.
;
# end Validation Reply Form
_audit_creation_date             2022-02-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 N2 O2 Sn'
_chemical_formula_sum            'C24 H24 N2 O2 Sn'
_chemical_formula_weight         491.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H24 N2 O2 Sn'
_chemical_oxdiff_usercomment     625015
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.45872(9)
_cell_length_b                   10.81132(8)
_cell_length_c                   18.91626(17)
_cell_angle_alpha                78.4367(7)
_cell_angle_beta                 76.9185(7)
_cell_angle_gamma                88.6387(6)
_cell_volume                     2040.60(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    61624
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      36.0030
_cell_measurement_theta_min      4.1310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.1249
-1 -1 0 0.0494
1 2 0 0.0685
1 1 0 0.0722
-1 2 1 0.1429
1 -2 -1 0.1530
0 0 1 0.1043
0 0 -1 0.1137
1 0 2 0.1352
0 1 2 0.1103
1 1 5 0.1111
3 3 -5 0.0819
-3 -3 5 0.0762

_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.122
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9652 0.0352 -1.0339 0.0295 -0.0512 0.0385
-0.9985 -1.0014 0.0009 0.0968 -0.0133 -0.0027
1.0311 2.0354 -0.0350 -0.1471 0.0102 0.0507
0.9985 1.0014 -0.0009 -0.0968 0.0133 0.0027
-0.9005 2.1004 0.8987 -0.0373 0.0124 0.1485
0.9005 -2.1004 -0.8987 0.0373 -0.0124 -0.1485
0.0005 -0.0003 0.9999 0.0168 0.0348 0.0069
-0.0005 0.0003 -0.9999 -0.0168 -0.0348 -0.0069
0.9670 -0.0333 2.0330 -0.0128 0.0860 -0.0315
0.0335 1.0334 1.9658 -0.0167 0.0666 0.0619
1.0009 0.9998 4.9987 -0.0127 0.1874 0.0373
2.9932 3.0057 -5.0023 -0.3744 -0.1343 -0.0267
-2.9932 -3.0057 5.0023 0.3744 0.1343 0.0267

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33922
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.932
_diffrn_reflns_theta_min         1.923
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  41.00   0.25    5.00    --   18.02-114.00-161.00  144
  2  ω    -76.00 -51.00   0.25    5.00    --  -17.71 145.00  91.91  100
  3  ω    -59.00 -27.00   0.25    5.00    --  -17.71 114.00 176.87  128
  4  ω    -60.00 -28.00   0.25    5.00    --  -17.71 116.00 -14.23  128
  5  ω    -32.00  53.00   0.25    5.00    --  -17.71  57.00-180.00  340
  6  ω    -59.00 -32.00   0.25    5.00    --  -17.71 114.00  27.28  108
  7  ω    -40.00  21.00   0.25    5.00    --  -17.71  78.00 112.12  244
  8  ω    -88.00 -13.00   0.25    5.00    --  -17.71 -38.00-180.00  300
  9  ω    -59.00 -34.00   0.25    5.00    --  -17.71 114.00-156.40  100
 10  ω    -90.00 -57.00   0.25    5.00    --  -17.71 -57.00  90.00  132
 11  ω    -43.00  -4.00   0.25    5.00    --  -17.71 -57.00  90.00  156
 12  ω    -84.00 -11.00   0.25    5.00    --  -17.71 -38.00  90.00  292
 13  ω    -59.00 -34.00   0.25    5.00    --  -17.71 114.00-121.83  100
 14  ω    -55.00 -30.00   0.25    5.00    --  -17.71 108.00 -27.83  100
 15  ω    -59.00 -34.00   0.25    5.00    --  -17.71 114.00 133.39  100
 16  ω    -90.00  -4.00   0.25    5.00    --  -17.71 -57.00 -30.00  344
 17  ω    -59.00 -26.00   0.25    5.00    --  -17.71 114.00 -99.93  132
 18  ω      6.00  79.00   0.25    5.00    --   18.02  57.00 -90.00  292
 19  ω      0.00  90.00   0.25    5.00    --   18.02  77.00  90.00  360
 20  ω     42.00  89.00   0.25    5.00    --   18.02 178.00   0.00  188
 21  ω    -55.00   2.00   0.25    5.00    --   18.02 -19.00  60.00  228
 22  ω     -1.00  87.00   0.25    5.00    --   18.02  77.00 -30.00  352
 23  ω    -53.00  40.00   0.25    5.00    --   18.02 -77.00   0.00  372
 24  ω     31.00  57.00   0.25    5.00    --   18.02-113.00-161.00  104
 25  ω     47.00  88.00   0.25    5.00    --   18.02 178.00  30.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0502523000
_diffrn_orient_matrix_UB_12      -0.0465169000
_diffrn_orient_matrix_UB_13      0.0168239000
_diffrn_orient_matrix_UB_21      0.0156351000
_diffrn_orient_matrix_UB_22      -0.0023059000
_diffrn_orient_matrix_UB_23      0.0348172000
_diffrn_orient_matrix_UB_31      -0.0456124000
_diffrn_orient_matrix_UB_32      0.0481420000
_diffrn_orient_matrix_UB_33      0.0069717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30984
_reflns_number_total             33922
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         33922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²+0.1965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5241(4)
 0.4759(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C23A(H23A,H23B), C21B(H21C,H21D), C23B(H23C,H23D)
3.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C9A(H9A), C10A(H10A),
 C11A(H11A), C12A(H12A), C14A(H14A), C16A(H16A), C17A(H17A), C18A(H18A),
 C19A(H19A), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C7B(H7B), C9B(H9B),
 C10B(H10B), C11B(H11B), C12B(H12B), C14B(H14B), C16B(H16B), C17B(H17B),
 C18B(H18B), C19B(H19B)
3.c Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C24A(H24A,H24B,H24C), C22B(H22D,H22E,H22F), C24B(H24D,
 H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1A Sn 0.45546(2) 0.47771(2) 0.74686(2) 0.01059(3) Uani 1 1 d . . . . .
O1A O 0.44190(10) 0.50568(10) 0.86013(6) 0.01459(18) Uani 1 1 d . . . . .
O2A O 0.62371(10) 0.42643(10) 0.66457(6) 0.01442(18) Uani 1 1 d . . . . .
N1A N 0.23772(11) 0.52564(11) 0.78068(7) 0.01259(19) Uani 1 1 d . . . . .
N2A N 0.36118(11) 0.48626(12) 0.64876(7) 0.0130(2) Uani 1 1 d . . . . .
C1A C 0.35022(13) 0.44873(13) 0.91549(8) 0.0127(2) Uani 1 1 d . . . . .
C2A C 0.38333(15) 0.39009(14) 0.98303(8) 0.0155(2) Uani 1 1 d . . . . .
H2A H 0.472573 0.390348 0.986415 0.019 Uiso 1 1 calc R U . . .
C3A C 0.28939(15) 0.33281(14) 1.04383(8) 0.0168(2) Uani 1 1 d . . . . .
H3A H 0.315511 0.292600 1.087627 0.020 Uiso 1 1 calc R U . . .
C4A C 0.15582(15) 0.33287(14) 1.04213(8) 0.0168(2) Uani 1 1 d . . . . .
H4A H 0.091462 0.294266 1.084393 0.020 Uiso 1 1 calc R U . . .
C5A C 0.12035(14) 0.39030(13) 0.97765(8) 0.0148(2) Uani 1 1 d . . . . .
H5A H 0.029961 0.393089 0.976536 0.018 Uiso 1 1 calc R U . . .
C6A C 0.21429(13) 0.44527(13) 0.91303(7) 0.0126(2) Uani 1 1 d . . . . .
C7A C 0.16578(13) 0.49580(13) 0.84798(8) 0.0133(2) Uani 1 1 d . . . . .
H7A H 0.073990 0.508470 0.854536 0.016 Uiso 1 1 calc R U . . .
C8A C 0.18404(13) 0.58440(13) 0.72046(8) 0.0126(2) Uani 1 1 d . . . . .
C9A C 0.07688(14) 0.66444(14) 0.72631(8) 0.0148(2) Uani 1 1 d . . . . .
H9A H 0.031326 0.678105 0.773497 0.018 Uiso 1 1 calc R U . . .
C10A C 0.03713(14) 0.72408(14) 0.66267(9) 0.0165(2) Uani 1 1 d . . . . .
H10A H -0.037178 0.776656 0.666643 0.020 Uiso 1 1 calc R U . . .
C11A C 0.10589(15) 0.70697(14) 0.59320(9) 0.0160(2) Uani 1 1 d . . . . .
H11A H 0.078767 0.748865 0.550047 0.019 Uiso 1 1 calc R U . . .
C12A C 0.21382(14) 0.62911(14) 0.58652(8) 0.0143(2) Uani 1 1 d . . . . .
H12A H 0.261378 0.619148 0.538945 0.017 Uiso 1 1 calc R U . . .
C13A C 0.25198(13) 0.56564(13) 0.65003(8) 0.0126(2) Uani 1 1 d . . . . .
C14A C 0.39570(14) 0.41854(14) 0.59805(8) 0.0145(2) Uani 1 1 d . . . . .
H14A H 0.344457 0.425358 0.561952 0.017 Uiso 1 1 calc R U . . .
C15A C 0.50427(13) 0.33457(14) 0.59190(8) 0.0143(2) Uani 1 1 d . . . . .
C16A C 0.50006(15) 0.24046(15) 0.54986(9) 0.0178(3) Uani 1 1 d . . . . .
H16A H 0.431765 0.241252 0.524133 0.021 Uiso 1 1 calc R U . . .
C17A C 0.59284(16) 0.14785(15) 0.54549(9) 0.0204(3) Uani 1 1 d . . . . .
H17A H 0.587879 0.084511 0.517847 0.024 Uiso 1 1 calc R U . . .
C18A C 0.69482(17) 0.14880(16) 0.58263(10) 0.0202(3) Uani 1 1 d . . . . .
H18A H 0.758406 0.084609 0.580689 0.024 Uiso 1 1 calc R U . . .
C19A C 0.70389(14) 0.24173(15) 0.62190(9) 0.0172(3) Uani 1 1 d . . . . .
H19A H 0.774992 0.240969 0.645563 0.021 Uiso 1 1 calc R U . . .
C20A C 0.61040(13) 0.33810(13) 0.62795(8) 0.0133(2) Uani 1 1 d . . . . .
C21A C 0.52122(15) 0.67001(13) 0.70881(9) 0.0161(2) Uani 1 1 d . . . . .
H21A H 0.556847 0.683378 0.654636 0.019 Uiso 1 1 calc R U . . .
H21B H 0.443538 0.723883 0.717024 0.019 Uiso 1 1 calc R U . . .
C22A C 0.62418(17) 0.71735(16) 0.74299(9) 0.0224(3) Uani 1 1 d . . . . .
H22A H 0.705964 0.672207 0.730524 0.034 Uiso 1 1 calc R U . . .
H22B H 0.592611 0.702286 0.796944 0.034 Uiso 1 1 calc R U . . .
H22C H 0.640305 0.808042 0.723544 0.034 Uiso 1 1 calc R U . . .
C23A C 0.42070(15) 0.28017(13) 0.78987(9) 0.0165(2) Uani 1 1 d . . . . .
H23A H 0.338479 0.268444 0.828864 0.020 Uiso 1 1 calc R U . . .
H23B H 0.407083 0.239502 0.749607 0.020 Uiso 1 1 calc R U . . .
C24A C 0.53096(17) 0.21227(16) 0.82256(11) 0.0247(3) Uani 1 1 d . . . . .
H24A H 0.509033 0.121870 0.838733 0.037 Uiso 1 1 calc R U . . .
H24B H 0.540894 0.247182 0.865045 0.037 Uiso 1 1 calc R U . . .
H24C H 0.613427 0.224363 0.784789 0.037 Uiso 1 1 calc R U . . .
Sn1B Sn 0.03494(2) 0.04003(2) 0.74895(2) 0.01119(3) Uani 1 1 d . . . . .
O1B O 0.00856(11) 0.05532(10) 0.63473(6) 0.01586(18) Uani 1 1 d . . . . .
O2B O 0.08314(10) -0.12057(10) 0.83203(6) 0.01487(18) Uani 1 1 d . . . . .
N1B N -0.01544(12) 0.24968(11) 0.71803(7) 0.0130(2) Uani 1 1 d . . . . .
N2B N 0.02657(12) 0.13264(11) 0.84757(7) 0.0130(2) Uani 1 1 d . . . . .
C1B C 0.06681(14) 0.14308(13) 0.58021(8) 0.0139(2) Uani 1 1 d . . . . .
C2B C 0.13107(16) 0.11188(15) 0.51152(8) 0.0175(3) Uani 1 1 d . . . . .
H2B H 0.132860 0.025996 0.506758 0.021 Uiso 1 1 calc R U . . .
C3B C 0.19084(15) 0.20274(16) 0.45165(8) 0.0186(3) Uani 1 1 d . . . . .
H3B H 0.235963 0.177862 0.407353 0.022 Uiso 1 1 calc R U . . .
C4B C 0.18621(15) 0.33124(15) 0.45498(8) 0.0180(3) Uani 1 1 d . . . . .
H4B H 0.225568 0.393526 0.413083 0.022 Uiso 1 1 calc R U . . .
C5B C 0.12314(14) 0.36524(14) 0.52052(8) 0.0156(2) Uani 1 1 d . . . . .
H5B H 0.116423 0.452264 0.522653 0.019 Uiso 1 1 calc R U . . .
C6B C 0.06828(13) 0.27407(13) 0.58454(8) 0.0133(2) Uani 1 1 d . . . . .
C7B C 0.01513(14) 0.31916(13) 0.65169(8) 0.0138(2) Uani 1 1 d . . . . .
H7B H 0.001187 0.407281 0.647129 0.017 Uiso 1 1 calc R U . . .
C8B C -0.07583(13) 0.30192(13) 0.77983(8) 0.0132(2) Uani 1 1 d . . . . .
C9B C -0.16026(14) 0.40440(14) 0.77660(8) 0.0158(2) Uani 1 1 d . . . . .
H9B H -0.174903 0.447874 0.730339 0.019 Uiso 1 1 calc R U . . .
C10B C -0.22255(15) 0.44190(14) 0.84199(9) 0.0173(3) Uani 1 1 d . . . . .
H10B H -0.277953 0.512843 0.840032 0.021 Uiso 1 1 calc R U . . .
C11B C -0.20437(15) 0.37636(14) 0.91023(9) 0.0164(3) Uani 1 1 d . . . . .
H11B H -0.248253 0.402261 0.954446 0.020 Uiso 1 1 calc R U . . .
C12B C -0.12251(14) 0.27348(13) 0.91395(8) 0.0143(2) Uani 1 1 d . . . . .
H12B H -0.112149 0.227545 0.960608 0.017 Uiso 1 1 calc R U . . .
C13B C -0.05553(13) 0.23790(13) 0.84874(8) 0.0129(2) Uani 1 1 d . . . . .
C14B C 0.09826(14) 0.10255(13) 0.89649(8) 0.0139(2) Uani 1 1 d . . . . .
H14B H 0.094947 0.156539 0.930752 0.017 Uiso 1 1 calc R U . . .
C15B C 0.18140(14) -0.00435(13) 0.90322(8) 0.0137(2) Uani 1 1 d . . . . .
C16B C 0.27700(15) -0.00189(14) 0.94533(8) 0.0165(2) Uani 1 1 d . . . . .
H16B H 0.279519 0.066868 0.969395 0.020 Uiso 1 1 calc R U . . .
C17B C 0.36651(15) -0.09667(15) 0.95229(9) 0.0185(3) Uani 1 1 d . . . . .
H17B H 0.430740 -0.093157 0.980248 0.022 Uiso 1 1 calc R U . . .
C18B C 0.36072(16) -0.19876(15) 0.91711(9) 0.0193(3) Uani 1 1 d . . . . .
H18B H 0.422616 -0.264128 0.920890 0.023 Uiso 1 1 calc R U . . .
C19B C 0.26646(15) -0.20552(14) 0.87715(8) 0.0168(2) Uani 1 1 d . . . . .
H19B H 0.264266 -0.276256 0.854637 0.020 Uiso 1 1 calc R U . . .
C20B C 0.17303(14) -0.10970(13) 0.86888(8) 0.0133(2) Uani 1 1 d . . . . .
C21B C -0.16036(15) -0.03700(15) 0.78067(9) 0.0183(3) Uani 1 1 d . . . . .
H21C H -0.210285 0.005798 0.744432 0.022 Uiso 1 1 calc R U . . .
H21D H -0.156738 -0.127580 0.778007 0.022 Uiso 1 1 calc R U . . .
C22B C -0.23493(16) -0.02478(15) 0.85828(9) 0.0207(3) Uani 1 1 d . . . . .
H22D H -0.248189 0.064701 0.860007 0.031 Uiso 1 1 calc R U . . .
H22E H -0.184079 -0.062528 0.894465 0.031 Uiso 1 1 calc R U . . .
H22F H -0.320352 -0.068675 0.870141 0.031 Uiso 1 1 calc R U . . .
C23B C 0.24134(14) 0.06263(14) 0.70311(9) 0.0168(2) Uani 1 1 d . . . . .
H23C H 0.258266 0.142293 0.665697 0.020 Uiso 1 1 calc R U . . .
H23D H 0.286291 0.069842 0.742927 0.020 Uiso 1 1 calc R U . . .
C24B C 0.30002(16) -0.04691(17) 0.66669(11) 0.0245(3) Uani 1 1 d . . . . .
H24D H 0.262067 -0.049614 0.624151 0.037 Uiso 1 1 calc R U . . .
H24E H 0.280042 -0.126672 0.702723 0.037 Uiso 1 1 calc R U . . .
H24F H 0.395420 -0.034390 0.649932 0.037 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
Sn1A O1A 2.1960(10) . ?
Sn1A O2A 2.2105(10) . ?
Sn1A N1A 2.2981(11) . ?
Sn1A N2A 2.2758(12) . ?
Sn1A C21A 2.1349(15) . ?
Sn1A C23A 2.1358(15) . ?
O1A C1A 1.3078(18) . ?
O2A C20A 1.3139(17) . ?
N1A C7A 1.3054(19) . ?
N1A C8A 1.4138(17) . ?
N2A C13A 1.4110(17) . ?
N2A C14A 1.3034(18) . ?
C1A C2A 1.4209(19) . ?
C1A C6A 1.4346(19) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.380(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.405(2) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.379(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.416(2) . ?
C6A C7A 1.4386(19) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.3976(18) . ?
C8A C13A 1.4120(19) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.393(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.393(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3898(19) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3954(19) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.4355(19) . ?
C15A C16A 1.418(2) . ?
C15A C20A 1.4331(19) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.379(2) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.405(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.381(2) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.4154(19) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.521(2) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.534(2) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
Sn1B O1B 2.2127(10) . ?
Sn1B O2B 2.2275(10) . ?
Sn1B N1B 2.3040(12) . ?
Sn1B N2B 2.2719(12) . ?
Sn1B C21B 2.1334(15) . ?
Sn1B C23B 2.1365(14) . ?
O1B C1B 1.2983(18) . ?
O2B C20B 1.3109(17) . ?
N1B C7B 1.3013(19) . ?
N1B C8B 1.4136(17) . ?
N2B C13B 1.4099(17) . ?
N2B C14B 1.3061(18) . ?
C1B C2B 1.423(2) . ?
C1B C6B 1.436(2) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.379(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.402(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.381(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.415(2) . ?
C6B C7B 1.4407(19) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.4006(18) . ?
C8B C13B 1.407(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.394(2) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.394(2) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.3877(19) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3951(19) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.4323(19) . ?
C15B C16B 1.416(2) . ?
C15B C20B 1.4332(19) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.378(2) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.407(2) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.383(2) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.4172(19) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.528(2) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.535(2) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?

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
O1A Sn1A O2A 130.72(4) . . ?
O1A Sn1A N1A 78.93(4) . . ?
O1A Sn1A N2A 149.51(4) . . ?
O2A Sn1A N1A 150.34(4) . . ?
O2A Sn1A N2A 79.64(4) . . ?
N2A Sn1A N1A 70.78(4) . . ?
C21A Sn1A O1A 87.64(5) . . ?
C21A Sn1A O2A 88.08(5) . . ?
C21A Sn1A N1A 94.57(5) . . ?
C21A Sn1A N2A 91.32(5) . . ?
C21A Sn1A C23A 170.39(6) . . ?
C23A Sn1A O1A 88.98(5) . . ?
C23A Sn1A O2A 87.31(5) . . ?
C23A Sn1A N1A 93.60(5) . . ?
C23A Sn1A N2A 96.13(5) . . ?
C1A O1A Sn1A 121.24(9) . . ?
C20A O2A Sn1A 120.47(9) . . ?
C7A N1A Sn1A 124.39(9) . . ?
C7A N1A C8A 121.78(12) . . ?
C8A N1A Sn1A 113.71(9) . . ?
C13A N2A Sn1A 113.76(8) . . ?
C14A N2A Sn1A 124.76(9) . . ?
C14A N2A C13A 121.29(12) . . ?
O1A C1A C2A 119.67(12) . . ?
O1A C1A C6A 123.30(12) . . ?
C2A C1A C6A 117.00(13) . . ?
C1A C2A H2A 119.1 . . ?
C3A C2A C1A 121.79(14) . . ?
C3A C2A H2A 119.1 . . ?
C2A C3A H3A 119.4 . . ?
C2A C3A C4A 121.18(14) . . ?
C4A C3A H3A 119.4 . . ?
C3A C4A H4A 120.8 . . ?
C5A C4A C3A 118.41(14) . . ?
C5A C4A H4A 120.8 . . ?
C4A C5A H5A 118.9 . . ?
C4A C5A C6A 122.14(13) . . ?
C6A C5A H5A 118.9 . . ?
C1A C6A C7A 123.72(13) . . ?
C5A C6A C1A 119.37(12) . . ?
C5A C6A C7A 116.91(12) . . ?
N1A C7A C6A 125.27(12) . . ?
N1A C7A H7A 117.4 . . ?
C6A C7A H7A 117.4 . . ?
C9A C8A N1A 124.38(12) . . ?
C9A C8A C13A 119.74(12) . . ?
C13A C8A N1A 115.71(11) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A C8A 119.72(13) . . ?
C10A C9A H9A 120.1 . . ?
C9A C10A H10A 119.9 . . ?
C9A C10A C11A 120.29(13) . . ?
C11A C10A H10A 119.9 . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A C10A 120.55(13) . . ?
C12A C11A H11A 119.7 . . ?
C11A C12A H12A 120.2 . . ?
C11A C12A C13A 119.67(13) . . ?
C13A C12A H12A 120.2 . . ?
N2A C13A C8A 116.20(12) . . ?
C12A C13A N2A 123.76(12) . . ?
C12A C13A C8A 119.97(12) . . ?
N2A C14A H14A 117.1 . . ?
N2A C14A C15A 125.79(13) . . ?
C15A C14A H14A 117.1 . . ?
C16A C15A C14A 116.39(13) . . ?
C16A C15A C20A 119.75(12) . . ?
C20A C15A C14A 123.81(12) . . ?
C15A C16A H16A 119.2 . . ?
C17A C16A C15A 121.50(14) . . ?
C17A C16A H16A 119.2 . . ?
C16A C17A H17A 120.6 . . ?
C16A C17A C18A 118.84(14) . . ?
C18A C17A H17A 120.6 . . ?
C17A C18A H18A 119.5 . . ?
C19A C18A C17A 120.91(14) . . ?
C19A C18A H18A 119.5 . . ?
C18A C19A H19A 119.0 . . ?
C18A C19A C20A 121.96(14) . . ?
C20A C19A H19A 119.0 . . ?
O2A C20A C15A 122.80(12) . . ?
O2A C20A C19A 120.23(12) . . ?
C19A C20A C15A 116.97(12) . . ?
Sn1A C21A H21A 107.8 . . ?
Sn1A C21A H21B 107.8 . . ?
H21A C21A H21B 107.2 . . ?
C22A C21A Sn1A 117.94(10) . . ?
C22A C21A H21A 107.8 . . ?
C22A C21A H21B 107.8 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
Sn1A C23A H23A 108.6 . . ?
Sn1A C23A H23B 108.6 . . ?
H23A C23A H23B 107.5 . . ?
C24A C23A Sn1A 114.85(11) . . ?
C24A C23A H23A 108.6 . . ?
C24A C23A H23B 108.6 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O1B Sn1B O2B 132.80(4) . . ?
O1B Sn1B N1B 78.00(4) . . ?
O1B Sn1B N2B 148.66(4) . . ?
O2B Sn1B N1B 149.19(4) . . ?
O2B Sn1B N2B 78.46(4) . . ?
N2B Sn1B N1B 70.74(4) . . ?
C21B Sn1B O1B 84.30(5) . . ?
C21B Sn1B O2B 86.33(5) . . ?
C21B Sn1B N1B 98.10(5) . . ?
C21B Sn1B N2B 97.68(5) . . ?
C21B Sn1B C23B 161.39(6) . . ?
C23B Sn1B O1B 87.71(5) . . ?
C23B Sn1B O2B 86.84(5) . . ?
C23B Sn1B N1B 96.63(5) . . ?
C23B Sn1B N2B 97.88(5) . . ?
C1B O1B Sn1B 122.29(9) . . ?
C20B O2B Sn1B 121.74(9) . . ?
C7B N1B Sn1B 125.13(9) . . ?
C7B N1B C8B 121.24(12) . . ?
C8B N1B Sn1B 113.47(9) . . ?
C13B N2B Sn1B 113.94(8) . . ?
C14B N2B Sn1B 125.32(9) . . ?
C14B N2B C13B 120.44(11) . . ?
O1B C1B C2B 120.10(13) . . ?
O1B C1B C6B 123.17(12) . . ?
C2B C1B C6B 116.71(13) . . ?
C1B C2B H2B 119.1 . . ?
C3B C2B C1B 121.87(14) . . ?
C3B C2B H2B 119.1 . . ?
C2B C3B H3B 119.4 . . ?
C2B C3B C4B 121.18(14) . . ?
C4B C3B H3B 119.4 . . ?
C3B C4B H4B 120.7 . . ?
C5B C4B C3B 118.53(14) . . ?
C5B C4B H4B 120.7 . . ?
C4B C5B H5B 119.1 . . ?
C4B C5B C6B 121.82(14) . . ?
C6B C5B H5B 119.1 . . ?
C1B C6B C7B 123.12(13) . . ?
C5B C6B C1B 119.63(12) . . ?
C5B C6B C7B 117.25(13) . . ?
N1B C7B C6B 125.67(13) . . ?
N1B C7B H7B 117.2 . . ?
C6B C7B H7B 117.2 . . ?
C9B C8B N1B 124.14(12) . . ?
C9B C8B C13B 119.80(12) . . ?
C13B C8B N1B 115.86(12) . . ?
C8B C9B H9B 120.4 . . ?
C10B C9B C8B 119.28(13) . . ?
C10B C9B H9B 120.4 . . ?
C9B C10B H10B 119.7 . . ?
C9B C10B C11B 120.65(13) . . ?
C11B C10B H10B 119.7 . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B C10B 120.36(13) . . ?
C12B C11B H11B 119.8 . . ?
C11B C12B H12B 120.2 . . ?
C11B C12B C13B 119.60(13) . . ?
C13B C12B H12B 120.2 . . ?
C8B C13B N2B 116.31(12) . . ?
C12B C13B N2B 123.28(12) . . ?
C12B C13B C8B 120.23(12) . . ?
N2B C14B H14B 117.0 . . ?
N2B C14B C15B 126.00(12) . . ?
C15B C14B H14B 117.0 . . ?
C14B C15B C20B 123.31(12) . . ?
C16B C15B C14B 116.82(12) . . ?
C16B C15B C20B 119.86(12) . . ?
C15B C16B H16B 119.2 . . ?
C17B C16B C15B 121.70(13) . . ?
C17B C16B H16B 119.2 . . ?
C16B C17B H17B 120.7 . . ?
C16B C17B C18B 118.60(13) . . ?
C18B C17B H17B 120.7 . . ?
C17B C18B H18B 119.4 . . ?
C19B C18B C17B 121.10(13) . . ?
C19B C18B H18B 119.4 . . ?
C18B C19B H19B 119.1 . . ?
C18B C19B C20B 121.74(13) . . ?
C20B C19B H19B 119.1 . . ?
O2B C20B C15B 122.93(12) . . ?
O2B C20B C19B 120.11(12) . . ?
C19B C20B C15B 116.96(12) . . ?
Sn1B C21B H21C 108.6 . . ?
Sn1B C21B H21D 108.6 . . ?
H21C C21B H21D 107.6 . . ?
C22B C21B Sn1B 114.64(10) . . ?
C22B C21B H21C 108.6 . . ?
C22B C21B H21D 108.6 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
Sn1B C23B H23C 108.9 . . ?
Sn1B C23B H23D 108.9 . . ?
H23C C23B H23D 107.8 . . ?
C24B C23B Sn1B 113.19(10) . . ?
C24B C23B H23C 108.9 . . ?
C24B C23B H23D 108.9 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 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
Sn1A O1A C1A C2A 134.76(11) . . . . ?
Sn1A O1A C1A C6A -47.41(16) . . . . ?
Sn1A O2A C20A C15A 48.50(18) . . . . ?
Sn1A O2A C20A C19A -132.32(12) . . . . ?
Sn1A N1A C7A C6A 9.5(2) . . . . ?
Sn1A N1A C8A C9A -154.19(12) . . . . ?
Sn1A N1A C8A C13A 21.14(15) . . . . ?
Sn1A N2A C13A C8A -25.58(15) . . . . ?
Sn1A N2A C13A C12A 151.16(12) . . . . ?
Sn1A N2A C14A C15A -5.0(2) . . . . ?
O1A C1A C2A C3A 177.65(13) . . . . ?
O1A C1A C6A C5A -174.87(12) . . . . ?
O1A C1A C6A C7A 4.7(2) . . . . ?
N1A C8A C9A C10A 175.78(14) . . . . ?
N1A C8A C13A N2A 2.74(18) . . . . ?
N1A C8A C13A C12A -174.13(13) . . . . ?
N2A C14A C15A C16A 159.75(15) . . . . ?
N2A C14A C15A C20A -17.5(2) . . . . ?
C1A C2A C3A C4A -1.7(2) . . . . ?
C1A C6A C7A N1A 15.4(2) . . . . ?
C2A C1A C6A C5A 3.02(19) . . . . ?
C2A C1A C6A C7A -177.43(13) . . . . ?
C2A C3A C4A C5A 0.9(2) . . . . ?
C3A C4A C5A C6A 2.0(2) . . . . ?
C4A C5A C6A C1A -3.9(2) . . . . ?
C4A C5A C6A C7A 176.47(13) . . . . ?
C5A C6A C7A N1A -165.02(13) . . . . ?
C6A C1A C2A C3A -0.3(2) . . . . ?
C7A N1A C8A C9A 29.7(2) . . . . ?
C7A N1A C8A C13A -155.03(13) . . . . ?
C8A N1A C7A C6A -174.77(13) . . . . ?
C8A C9A C10A C11A -1.8(2) . . . . ?
C9A C8A C13A N2A 178.29(13) . . . . ?
C9A C8A C13A C12A 1.4(2) . . . . ?
C9A C10A C11A C12A 0.8(2) . . . . ?
C10A C11A C12A C13A 1.3(2) . . . . ?
C11A C12A C13A N2A -178.99(13) . . . . ?
C11A C12A C13A C8A -2.4(2) . . . . ?
C13A N2A C14A C15A -179.68(14) . . . . ?
C13A C8A C9A C10A 0.6(2) . . . . ?
C14A N2A C13A C8A 149.69(14) . . . . ?
C14A N2A C13A C12A -33.6(2) . . . . ?
C14A C15A C16A C17A -174.26(14) . . . . ?
C14A C15A C20A O2A -6.4(2) . . . . ?
C14A C15A C20A C19A 174.41(14) . . . . ?
C15A C16A C17A C18A -1.1(2) . . . . ?
C16A C15A C20A O2A 176.48(14) . . . . ?
C16A C15A C20A C19A -2.7(2) . . . . ?
C16A C17A C18A C19A -1.1(3) . . . . ?
C17A C18A C19A C20A 1.3(3) . . . . ?
C18A C19A C20A O2A -178.64(15) . . . . ?
C18A C19A C20A C15A 0.6(2) . . . . ?
C20A C15A C16A C17A 3.1(2) . . . . ?
Sn1B O1B C1B C2B 133.46(12) . . . . ?
Sn1B O1B C1B C6B -47.86(17) . . . . ?
Sn1B O2B C20B C15B 46.19(18) . . . . ?
Sn1B O2B C20B C19B -134.78(11) . . . . ?
Sn1B N1B C7B C6B 9.6(2) . . . . ?
Sn1B N1B C8B C9B -153.69(12) . . . . ?
Sn1B N1B C8B C13B 21.12(15) . . . . ?
Sn1B N2B C13B C8B -25.27(15) . . . . ?
Sn1B N2B C13B C12B 149.91(12) . . . . ?
Sn1B N2B C14B C15B -9.2(2) . . . . ?
O1B C1B C2B C3B 178.14(14) . . . . ?
O1B C1B C6B C5B -174.02(13) . . . . ?
O1B C1B C6B C7B 5.5(2) . . . . ?
N1B C8B C9B C10B 174.96(14) . . . . ?
N1B C8B C13B N2B 2.43(18) . . . . ?
N1B C8B C13B C12B -172.91(13) . . . . ?
N2B C14B C15B C16B 163.13(15) . . . . ?
N2B C14B C15B C20B -15.8(2) . . . . ?
C1B C2B C3B C4B -2.6(2) . . . . ?
C1B C6B C7B N1B 14.6(2) . . . . ?
C2B C1B C6B C5B 4.71(19) . . . . ?
C2B C1B C6B C7B -175.74(13) . . . . ?
C2B C3B C4B C5B 1.7(2) . . . . ?
C3B C4B C5B C6B 2.5(2) . . . . ?
C4B C5B C6B C1B -5.8(2) . . . . ?
C4B C5B C6B C7B 174.61(13) . . . . ?
C5B C6B C7B N1B -165.84(14) . . . . ?
C6B C1B C2B C3B -0.6(2) . . . . ?
C7B N1B C8B C9B 30.8(2) . . . . ?
C7B N1B C8B C13B -154.43(14) . . . . ?
C8B N1B C7B C6B -175.43(13) . . . . ?
C8B C9B C10B C11B -1.8(2) . . . . ?
C9B C8B C13B N2B 177.48(13) . . . . ?
C9B C8B C13B C12B 2.1(2) . . . . ?
C9B C10B C11B C12B 0.8(2) . . . . ?
C10B C11B C12B C13B 1.7(2) . . . . ?
C11B C12B C13B N2B -178.17(13) . . . . ?
C11B C12B C13B C8B -3.2(2) . . . . ?
C13B N2B C14B C15B 177.37(14) . . . . ?
C13B C8B C9B C10B 0.3(2) . . . . ?
C14B N2B C13B C8B 148.89(14) . . . . ?
C14B N2B C13B C12B -35.9(2) . . . . ?
C14B C15B C16B C17B -176.64(14) . . . . ?
C14B C15B C20B O2B -4.2(2) . . . . ?
C14B C15B C20B C19B 176.69(13) . . . . ?
C15B C16B C17B C18B -0.8(2) . . . . ?
C16B C15B C20B O2B 176.82(14) . . . . ?
C16B C15B C20B C19B -2.2(2) . . . . ?
C16B C17B C18B C19B -0.9(2) . . . . ?
C17B C18B C19B C20B 0.9(2) . . . . ?
C18B C19B C20B O2B -178.43(15) . . . . ?
C18B C19B C20B C15B 0.7(2) . . . . ?
C20B C15B C16B C17B 2.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.767
_oxdiff_exptl_absorpt_empirical_full_min 0.612
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5241(4) 79286 23174 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4759(4) 79280 23174 nmt -0.0338 -0.9660 -0.0001 -1.0341 0.0338 -0.0000
0.0337 -0.0335 -1.0001

_twin_special_details            
;
Component 2 rotated by -179.9940° 
around [-0.68 0.73 -0.02] (reciprocal) or [-0.71 0.71 0.00] (direct)
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2241144'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT042_3                   
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: CheckCIF does not recognize that one phenanthroline molecule is
 coordinated to the Sn atom
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 N5 O S Sn, C12 H8 N2, C H4 O'
_chemical_formula_sum            'C37 H37 N7 O2 S Sn'
_chemical_formula_weight         762.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H24N4OSSn
_chemical_oxdiff_usercomment     669059
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.43938(8)
_cell_length_b                   10.61993(6)
_cell_length_c                   15.96529(10)
_cell_angle_alpha                107.1063(5)
_cell_angle_beta                 90.6022(6)
_cell_angle_gamma                91.1542(5)
_cell_volume                     1691.10(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39461
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      77.5280
_cell_measurement_theta_min      2.8730
_shelx_estimated_absorpt_T_max   0.374
_shelx_estimated_absorpt_T_min   0.089
_exptl_absorpt_coefficient_mu    6.947
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -2 -2 0.1290
7 1 2 0.1239
2 5 3 0.1645
2 -6 -3 0.2660
6 -3 -1 0.1482
-5 -4 1 0.1087
5 5 0 0.1309
5 1 -6 0.2208
-3 2 7 0.3518
0 -6 6 0.0816
0 6 -6 0.0943
-3 -1 -8 0.2544
3 1 8 0.2033

_exptl_crystal_size_max          0.672
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.176
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.2923 -1.5022 -2.0086 -0.1642 -0.6944 -0.7006
6.6022 0.6007 1.5325 0.1888 0.7959 0.5752
2.0078 5.1817 3.4128 -0.0271 -0.1029 0.9943
1.5063 -5.5777 -3.0190 0.1396 0.5760 -0.8055
6.1253 -2.8326 -0.5764 0.2324 0.9724 -0.0220
-5.2515 -4.2214 1.3088 0.2708 -0.5373 -0.7987
4.6932 4.6247 0.0743 -0.2004 0.3959 0.8962
5.3120 0.7336 -6.4868 -0.4467 0.8932 0.0512
-3.3054 1.9000 7.4767 0.3931 -0.7889 0.4724
0.2717 -6.4523 6.3293 0.8790 0.1335 -0.4578
-0.2805 6.4461 -6.3493 -0.8803 -0.1337 0.4552
-3.1098 -0.5876 -8.4106 -0.6510 -0.0961 -0.7530
3.1377 1.0911 8.0574 0.5939 0.0873 0.7998

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42518
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.730
_diffrn_reflns_theta_min         2.896
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  23.10   0.35    0.20    --  -48.70  75.00-140.00  266
  2  ω   -120.00 -29.00   0.35    0.20    --  -48.70 -75.00  91.00  260
  3  ω    -22.00  69.00   0.35    0.20    --   48.70 -75.00  91.00  260
  4  ω     28.00 119.00   0.35    0.20    --   48.70  75.00-140.00  260
  5  ω   -158.00 -66.30   0.35    0.50    --  -86.25 -75.00  91.00  262
  6  ω    -98.00 -14.00   0.35    0.50    --  -86.25  75.00-140.00  240
  7  ω     36.00  97.25   0.35    0.50    --  107.75 -75.00  91.00  175
  8  ω     87.00 178.00   0.35    0.50    --  107.75  75.00-140.00  260
  9  ω    -86.00 -13.90   0.35    0.20    --  -48.70 125.00 -30.00  206
 10  ω    -26.00  25.10   0.35    0.20    --  -48.70  19.00 -30.00  146
 11  ω   -118.00 -74.25   0.35    0.20    --  -48.70-125.00-180.00  125
 12  ω    -25.00  25.05   0.35    0.20    --   48.70 -19.00  90.00  143
 13  ω    -25.00  25.05   0.35    0.20    --   48.70 -19.00 150.00  143
 14  ω     36.00 103.90   0.35    0.50    --  107.75 -95.00-120.00  194
 15  ω     38.00 104.85   0.35    0.50    --  107.75 -96.00-135.88  191
 16  ω     39.00 109.70   0.35    0.50    --  107.75-125.00  30.00  202
 17  ω     36.00 134.00   0.35    0.50    --  107.75 -87.00  14.38  280
 18  ω     38.00 105.90   0.35    0.50    --  107.75-100.00 -57.90  194
 19  ω     97.00 177.15   0.35    0.50    --  107.75  15.00-150.00  229
 20  ω     95.00 175.85   0.35    0.50    --  107.75 125.00 -30.00  231
 21  ω     39.00 105.85   0.35    0.50    --  107.75-106.00 172.44  191
 22  ω     86.00 177.00   0.35    0.50    --  107.75  77.00 150.00  260
 23  ω     36.00 103.90   0.35    0.50    --  107.75 -95.00 -90.00  194
 24  ω     36.00 163.05   0.35    0.50    --  107.75   0.00-150.00  363
 25  ω     75.00 108.25   0.35    0.50    --  107.75-125.00-180.00   95
 26  ω     48.00  96.30   0.35    0.50    --  107.75-125.00 120.00  138
 27  ω     54.00  80.25   0.35    0.50    --  107.75 -77.00 150.00   75
 28  ω     53.00  98.85   0.35    0.50    --  107.75-125.00 -60.00  131
 29  ω     66.00 104.15   0.35    0.50    --  107.75 -77.00  30.00  109
 30  ω     39.00  72.25   0.35    0.50    --  107.75-109.00 142.47   95
 31  ω     82.00 107.20   0.35    0.50    --  107.75-109.00 142.47   72
 32  ω     39.00 103.05   0.35    0.50    --  107.75 -95.00  90.00  183
 33  ω     85.00 116.85   0.35    0.50    --  107.75-133.00  24.02   91
 34  ω     42.00  69.30   0.35    0.50    --  107.75 -61.00 -30.00   78
 35  ω     65.00 110.15   0.35    0.50    --  107.75-125.00 150.00  129
 36  ω     53.00  79.25   0.35    0.50    --  107.75-140.00 105.66   75
 37  ω     54.00 108.25   0.35    0.50    --  107.75-112.00-153.73  155
 38  ω     95.00 140.15   0.35    0.50    --  107.75 125.00  90.00  129
 39  ω     99.00 158.85   0.35    0.50    --  107.75  30.00 -60.00  171
 40  ω     60.00 121.25   0.35    0.50    --  107.75-140.00 119.93  175
 41  ω    113.00 174.25   0.35    0.50    --  107.75  30.00-150.00  175
 42  ω     89.00 140.10   0.35    0.50    --  107.75  77.00 -30.00  146
 43  ω     87.00 136.00   0.35    0.50    --  107.75  77.00 120.00  140
 44  ω     46.00  73.30   0.35    0.50    --  107.75 -95.00 -60.00   78
 45  ω     36.00  65.75   0.35    0.50    --  107.75 -61.00-180.00   85
 46  ω     37.00  68.15   0.35    0.50    --  107.75 -61.00-150.00   89
 47  ω     41.00  70.05   0.35    0.50    --  107.75 -61.00   0.00   83
 48  ω    129.00 158.75   0.35    0.50    --  107.75 125.00   0.00   85
 49  ω     90.00 121.85   0.35    0.50    --  107.75-140.00 105.66   91
 50  ω    129.00 160.85   0.35    0.50    --  107.75 125.00-150.00   91
 51  ω    115.00 176.25   0.35    0.50    --  107.75  61.00 120.00  175
 52  ω     56.00  82.25   0.35    0.50    --  107.75 -86.00   8.22   75
 53  ω     40.00  66.25   0.35    0.50    --  107.75 -87.00 -42.53   75
 54  ω     90.00 128.85   0.35    0.50    --  107.75 -87.00 -42.53  111
 55  ω     62.00  87.20   0.35    0.50    --  107.75 -77.00-180.00   72
 56  ω     37.00  66.75   0.35    0.50    --  107.75 -61.00 -60.00   85
 57  ω     74.85 106.00   0.35    0.50    --  107.75 -94.00 -38.67   89
 58  ω     70.00 110.25   0.35    0.50    --  107.75-125.00 -30.00  115
 59  ω    132.00 158.25   0.35    0.50    --  107.75  86.00 -50.70   75
 60  ω     81.00 109.00   0.35    0.50    --  107.75-136.00-117.90   80
 61  ω    103.00 132.75   0.35    0.50    --  107.75  45.00-180.00   85
 62  ω    141.00 165.85   0.35    0.50    --  107.75  45.00-180.00   71
 63  ω     98.00 175.00   0.35    0.50    --  107.75  45.00-120.00  220
 64  ω    120.00 171.10   0.35    0.50    --  107.75  45.00  30.00  146
 65  ω    127.00 162.00   0.35    0.50    --  107.75  45.00 120.00  100
 66  ω    124.00 174.05   0.35    0.50    --  107.75  15.00 -90.00  143
 67  ω    136.00 162.25   0.35    0.50    --  107.75 125.00 -60.00   75
 68  ω    148.00 174.25   0.35    0.50    --  107.75  45.00 -60.00   75
 69  ω    129.00 162.25   0.35    0.50    --  107.75 125.00 150.00   95
 70  ω     93.00 144.10   0.35    0.50    --  107.75  61.00  60.00  146
 71  ω     87.00 128.30   0.35    0.50    --  107.75  77.00 -60.00  118
 72  ω     52.00  78.25   0.35    0.50    --  107.75 -79.00-155.56   75
 73  ω     97.00 135.15   0.35    0.50    --  107.75  45.00 -60.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0166438000
_diffrn_orient_matrix_UB_12      -0.0614265000
_diffrn_orient_matrix_UB_13      0.0755426000
_diffrn_orient_matrix_UB_21      0.1329621000
_diffrn_orient_matrix_UB_22      -0.0487723000
_diffrn_orient_matrix_UB_23      -0.0343332000
_diffrn_orient_matrix_UB_31      0.0619429000
_diffrn_orient_matrix_UB_32      0.1299930000
_diffrn_orient_matrix_UB_33      0.0575383000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7158
_reflns_number_total             7168
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.573
_refine_diff_density_min         -1.834
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7168
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²+0.8182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12A-C11A \\sim C12B-C11B
 with sigma of 0.003
 C11A-Sn1 \\sim C11B-Sn1
 with sigma of 0.003
 N1-H1A \\sim N1-H1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12A) = Uanis(C12B)
Uanis(C11A) = Uanis(C11B)
4. Others
 Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11A(H11A,H11B), C11B(H11C,H11D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C30(H30), C31(H31), C32(H32), C35(H35), C36(H36)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C37(H37A,
 H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.63154(2) 0.83017(2) 0.67360(2) 0.02697(9) Uani 1 1 d D . . . .
S1 S 0.72768(6) 0.79251(7) 0.81836(4) 0.03562(16) Uani 1 1 d . . . . .
O1 O 0.50164(17) 0.9201(2) 0.60677(12) 0.0311(4) Uani 1 1 d . . . . .
N1 N 0.6633(3) 0.9261(4) 0.97819(18) 0.0478(7) Uani 1 1 d D . . . .
H1A H 0.614(4) 0.957(4) 1.016(3) 0.057 Uiso 1 1 d D U . . .
H1B H 0.725(4) 0.892(4) 0.991(3) 0.057(12) Uiso 1 1 d D . . . .
N2 N 0.5259(2) 0.9541(3) 0.87511(15) 0.0352(5) Uani 1 1 d . . . . .
N3 N 0.4926(2) 0.9271(2) 0.78644(14) 0.0300(4) Uani 1 1 d . . . . .
C1 C 0.6302(3) 0.8988(3) 0.8926(2) 0.0357(6) Uani 1 1 d . . . . .
C2 C 0.3766(3) 0.9596(3) 0.77503(18) 0.0310(5) Uani 1 1 d . . . . .
H2 H 0.327725 0.991079 0.826564 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3120(3) 0.9539(3) 0.69349(18) 0.0299(5) Uani 1 1 d . . . . .
C4 C 0.3767(2) 0.9338(3) 0.61323(16) 0.0278(5) Uani 1 1 d . . . . .
C5 C 0.3035(2) 0.9365(3) 0.53837(16) 0.0290(5) Uani 1 1 d . . . . .
H5 H 0.344355 0.922741 0.483621 0.035 Uiso 1 1 calc R U . . .
C6 C 0.1733(2) 0.9589(3) 0.54427(17) 0.0305(5) Uani 1 1 d . . . . .
H6 H 0.125913 0.959554 0.493289 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1107(2) 0.9805(3) 0.62360(18) 0.0324(5) Uani 1 1 d . . . . .
H7 H 0.021388 0.996551 0.627062 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1802(3) 0.9783(3) 0.69724(18) 0.0324(5) Uani 1 1 d . . . . .
H8 H 0.137913 0.993588 0.751604 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7619(2) 0.9901(3) 0.68249(17) 0.0276(5) Uani 1 1 d . . . . .
H9A H 0.844614 0.972006 0.707116 0.033 Uiso 1 1 calc R U . . .
H9B H 0.777737 0.996593 0.622860 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7131(3) 1.1214(3) 0.7395(2) 0.0396(6) Uani 1 1 d . . . . .
H10A H 0.773802 1.192353 0.738053 0.059 Uiso 1 1 calc R U . . .
H10B H 0.704812 1.118416 0.799965 0.059 Uiso 1 1 calc R U . . .
H10C H 0.629313 1.137995 0.717102 0.059 Uiso 1 1 calc R U . . .
C11A C 0.5271(5) 0.6464(4) 0.6387(6) 0.0338(13) Uani 0.606(6) 1 d D . P A 1
H11A H 0.464919 0.646636 0.685124 0.041 Uiso 0.606(6) 1 calc R U P A 1
H11B H 0.478300 0.636394 0.583550 0.041 Uiso 0.606(6) 1 calc R U P A 1
C12A C 0.6153(5) 0.5295(5) 0.6266(4) 0.0434(9) Uani 0.606(6) 1 d D . P A 1
H12A H 0.563484 0.448224 0.616302 0.065 Uiso 0.606(6) 1 calc R U P A 1
H12B H 0.668591 0.542378 0.679511 0.065 Uiso 0.606(6) 1 calc R U P A 1
H12C H 0.670426 0.522858 0.576248 0.065 Uiso 0.606(6) 1 calc R U P A 1
C11B C 0.5597(11) 0.6323(6) 0.6210(7) 0.0338(13) Uani 0.394(6) 1 d D . P A 2
H11C H 0.525519 0.620489 0.561066 0.041 Uiso 0.394(6) 1 calc R U P A 2
H11D H 0.631440 0.571252 0.616577 0.041 Uiso 0.394(6) 1 calc R U P A 2
C12B C 0.4544(8) 0.5956(8) 0.6760(6) 0.0434(9) Uani 0.394(6) 1 d D . P A 2
H12D H 0.426504 0.503697 0.649063 0.065 Uiso 0.394(6) 1 calc R U P A 2
H12E H 0.381448 0.653273 0.678836 0.065 Uiso 0.394(6) 1 calc R U P A 2
H12F H 0.487604 0.606129 0.735384 0.065 Uiso 0.394(6) 1 calc R U P A 2
N4 N 0.8789(2) 0.7053(2) 0.62032(16) 0.0343(5) Uani 1 1 d . . . . .
N5 N 0.7031(2) 0.7458(2) 0.50163(16) 0.0334(5) Uani 1 1 d . . . . .
C13 C 0.9646(3) 0.6847(3) 0.6758(2) 0.0392(6) Uani 1 1 d . . . . .
H13 H 0.938451 0.692961 0.733983 0.047 Uiso 1 1 calc R U . . .
C14 C 1.0925(3) 0.6512(3) 0.6543(2) 0.0399(6) Uani 1 1 d . . . . .
H14 H 1.150028 0.636098 0.696625 0.048 Uiso 1 1 calc R U . . .
C15 C 1.1323(3) 0.6408(3) 0.5716(2) 0.0390(6) Uani 1 1 d . . . . .
H15 H 1.218464 0.619829 0.555931 0.047 Uiso 1 1 calc R U . . .
C16 C 1.0443(3) 0.6616(3) 0.5093(2) 0.0352(6) Uani 1 1 d . . . . .
C17 C 0.9179(3) 0.6937(3) 0.53683(18) 0.0322(5) Uani 1 1 d . . . . .
C18 C 0.6182(3) 0.7584(3) 0.4420(2) 0.0365(6) Uani 1 1 d . . . . .
H18 H 0.532897 0.779339 0.460272 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6468(3) 0.7428(3) 0.3542(2) 0.0421(7) Uani 1 1 d . . . . .
H19 H 0.582055 0.750885 0.313923 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7699(3) 0.7158(3) 0.32740(19) 0.0419(7) Uani 1 1 d . . . . .
H20 H 0.792699 0.708028 0.268677 0.050 Uiso 1 1 calc R U . . .
C21 C 0.8624(3) 0.6996(3) 0.38801(19) 0.0372(6) Uani 1 1 d . . . . .
C22 C 0.8247(3) 0.7136(3) 0.47474(18) 0.0325(5) Uani 1 1 d . . . . .
C23 C 1.0797(3) 0.6527(3) 0.4217(2) 0.0400(6) Uani 1 1 d . . . . .
H23 H 1.165785 0.634414 0.404359 0.048 Uiso 1 1 calc R U . . .
C24 C 0.9930(3) 0.6698(3) 0.36351(19) 0.0408(6) Uani 1 1 d . . . . .
H24 H 1.018389 0.662168 0.305287 0.049 Uiso 1 1 calc R U . . .
O2 O 0.8785(2) 0.8709(2) 1.07815(14) 0.0383(4) Uani 1 1 d . . . . .
H2A H 0.867(4) 0.793(5) 1.087(3) 0.056(12) Uiso 1 1 d . . . . .
C37 C 1.0081(3) 0.9136(3) 1.0944(2) 0.0441(7) Uani 1 1 d . . . . .
H37A H 1.016849 1.005421 1.093969 0.066 Uiso 1 1 calc R U . . .
H37B H 1.061622 0.858063 1.048694 0.066 Uiso 1 1 calc R U . . .
H37C H 1.035614 0.906685 1.151717 0.066 Uiso 1 1 calc R U . . .
N6 N 0.6745(2) 0.6701(3) 1.10521(16) 0.0349(5) Uani 1 1 d . . . . .
N7 N 0.9288(2) 0.6145(2) 1.10964(14) 0.0321(5) Uani 1 1 d . . . . .
C25 C 0.5507(3) 0.6974(3) 1.1074(2) 0.0403(6) Uani 1 1 d . . . . .
H25 H 0.527449 0.782765 1.106017 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4526(3) 0.6079(3) 1.1117(2) 0.0455(7) Uani 1 1 d . . . . .
H26 H 0.365604 0.632981 1.114265 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4840(3) 0.4835(3) 1.1122(2) 0.0468(7) Uani 1 1 d . . . . .
H27 H 0.418907 0.421087 1.114994 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6143(3) 0.4492(3) 1.1086(2) 0.0381(6) Uani 1 1 d . . . . .
C29 C 0.7060(3) 0.5479(3) 1.10689(17) 0.0325(5) Uani 1 1 d . . . . .
C30 C 1.0524(3) 0.5842(3) 1.10963(18) 0.0358(6) Uani 1 1 d . . . . .
H30 H 1.114778 0.651282 1.111103 0.043 Uiso 1 1 calc R U . . .
C31 C 1.0952(3) 0.4597(3) 1.10756(19) 0.0377(6) Uani 1 1 d . . . . .
H31 H 1.184356 0.443222 1.107595 0.045 Uiso 1 1 calc R U . . .
C32 C 1.0080(3) 0.3625(3) 1.10552(18) 0.0365(6) Uani 1 1 d . . . . .
H32 H 1.035602 0.277242 1.104086 0.044 Uiso 1 1 calc R U . . .
C33 C 0.8762(3) 0.3885(3) 1.10552(16) 0.0329(5) Uani 1 1 d . . . . .
C34 C 0.8413(3) 0.5169(3) 1.10701(16) 0.0318(5) Uani 1 1 d . . . . .
C35 C 0.6533(3) 0.3201(3) 1.1065(2) 0.0433(7) Uani 1 1 d . . . . .
H35 H 0.590213 0.254423 1.106710 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7791(3) 0.2900(3) 1.1042(2) 0.0392(6) Uani 1 1 d . . . . .
H36 H 0.803218 0.203189 1.101697 0.047 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 S1 2.6494(6) . ?
Sn1 O1 2.1236(18) . ?
Sn1 N3 2.331(2) . ?
Sn1 C9 2.125(3) . ?
Sn1 C11A 2.137(3) . ?
Sn1 C11B 2.137(4) . ?
Sn1 N4 2.945(2) . ?
Sn1 N5 2.743(3) . ?
S1 C1 1.731(3) . ?
O1 C4 1.317(3) . ?
N1 H1A 0.80(3) . ?
N1 H1B 0.80(3) . ?
N1 C1 1.351(4) . ?
N2 N3 1.398(3) . ?
N2 C1 1.314(4) . ?
N3 C2 1.291(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.444(4) . ?
C3 C4 1.416(4) . ?
C3 C8 1.404(4) . ?
C4 C5 1.419(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.528(6) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.529(6) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
N4 C13 1.319(4) . ?
N4 C17 1.369(4) . ?
N5 C18 1.330(4) . ?
N5 C22 1.362(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.409(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.361(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.414(4) . ?
C16 C17 1.411(4) . ?
C16 C23 1.427(4) . ?
C17 C22 1.445(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(4) . ?
C21 C22 1.410(4) . ?
C21 C24 1.439(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.343(5) . ?
C24 H24 0.9500 . ?
O2 H2A 0.89(5) . ?
O2 C37 1.415(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N6 C25 1.328(4) . ?
N6 C29 1.352(4) . ?
N7 C30 1.336(4) . ?
N7 C34 1.359(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.413(4) . ?
C28 C29 1.413(4) . ?
C28 C35 1.429(5) . ?
C29 C34 1.456(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.355(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.409(4) . ?
C33 C34 1.412(4) . ?
C33 C36 1.437(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.356(4) . ?
C36 H36 0.9500 . ?

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
S1 Sn1 N4 75.51(5) . . ?
S1 Sn1 N5 132.58(5) . . ?
O1 Sn1 S1 152.03(5) . . ?
O1 Sn1 N3 79.39(7) . . ?
O1 Sn1 C9 88.04(9) . . ?
O1 Sn1 C11A 93.8(2) . . ?
O1 Sn1 C11B 97.4(4) . . ?
O1 Sn1 N4 131.05(7) . . ?
O1 Sn1 N5 75.27(7) . . ?
N3 Sn1 S1 73.14(6) . . ?
N3 Sn1 N4 148.26(7) . . ?
N3 Sn1 N5 153.94(7) . . ?
C9 Sn1 S1 91.83(7) . . ?
C9 Sn1 N3 100.65(9) . . ?
C9 Sn1 C11A 166.4(2) . . ?
C9 Sn1 C11B 154.6(2) . . ?
C9 Sn1 N4 75.38(8) . . ?
C9 Sn1 N5 84.57(9) . . ?
C11A Sn1 S1 92.8(2) . . ?
C11A Sn1 N3 92.89(18) . . ?
C11A Sn1 N4 93.47(14) . . ?
C11A Sn1 N5 82.9(2) . . ?
C11B Sn1 S1 94.6(4) . . ?
C11B Sn1 N3 104.7(2) . . ?
C11B Sn1 N4 82.6(3) . . ?
C11B Sn1 N5 73.0(3) . . ?
N5 Sn1 N4 57.79(7) . . ?
C1 S1 Sn1 97.76(10) . . ?
C4 O1 Sn1 130.87(16) . . ?
H1A N1 H1B 118(5) . . ?
C1 N1 H1A 121(4) . . ?
C1 N1 H1B 119(3) . . ?
C1 N2 N3 116.1(2) . . ?
N2 N3 Sn1 123.04(16) . . ?
C2 N3 Sn1 124.65(18) . . ?
C2 N3 N2 112.3(2) . . ?
N1 C1 S1 116.7(2) . . ?
N2 C1 S1 127.2(2) . . ?
N2 C1 N1 116.1(3) . . ?
N3 C2 H2 116.0 . . ?
N3 C2 C3 127.9(3) . . ?
C3 C2 H2 116.0 . . ?
C4 C3 C2 123.2(2) . . ?
C8 C3 C2 116.9(2) . . ?
C8 C3 C4 119.8(2) . . ?
O1 C4 C3 122.7(2) . . ?
O1 C4 C5 119.3(2) . . ?
C3 C4 C5 117.9(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 H7 120.5 . . ?
C3 C8 H8 119.3 . . ?
C7 C8 C3 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
Sn1 C9 H9A 109.0 . . ?
Sn1 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 Sn1 112.84(18) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Sn1 C11A H11A 109.2 . . ?
Sn1 C11A H11B 109.2 . . ?
H11A C11A H11B 107.9 . . ?
C12A C11A Sn1 112.0(3) . . ?
C12A C11A H11A 109.2 . . ?
C12A C11A H11B 109.2 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Sn1 C11B H11C 108.9 . . ?
Sn1 C11B H11D 108.9 . . ?
H11C C11B H11D 107.7 . . ?
C12B C11B Sn1 113.4(5) . . ?
C12B C11B H11C 108.9 . . ?
C12B C11B H11D 108.9 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C13 N4 Sn1 123.7(2) . . ?
C13 N4 C17 117.4(3) . . ?
C17 N4 Sn1 117.41(18) . . ?
C18 N5 Sn1 116.91(19) . . ?
C18 N5 C22 117.7(3) . . ?
C22 N5 Sn1 124.42(18) . . ?
N4 C13 H13 118.0 . . ?
N4 C13 C14 124.1(3) . . ?
C14 C13 H13 118.0 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C23 122.4(3) . . ?
C17 C16 C15 117.6(3) . . ?
C17 C16 C23 120.1(3) . . ?
N4 C17 C16 122.6(3) . . ?
N4 C17 C22 118.1(3) . . ?
C16 C17 C22 119.3(3) . . ?
N5 C18 H18 118.0 . . ?
N5 C18 C19 124.1(3) . . ?
C19 C18 H18 118.0 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 C24 121.7(3) . . ?
C22 C21 C24 119.8(3) . . ?
N5 C22 C17 119.2(3) . . ?
N5 C22 C21 121.9(3) . . ?
C21 C22 C17 119.0(3) . . ?
C16 C23 H23 119.6 . . ?
C24 C23 C16 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C21 C24 H24 119.5 . . ?
C23 C24 C21 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C37 O2 H2A 111(3) . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 N6 C29 117.3(3) . . ?
C30 N7 C34 117.1(3) . . ?
N6 C25 H25 118.1 . . ?
N6 C25 C26 123.9(3) . . ?
C26 C25 H25 118.1 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C29 117.3(3) . . ?
C27 C28 C35 122.0(3) . . ?
C29 C28 C35 120.6(3) . . ?
N6 C29 C28 123.2(3) . . ?
N6 C29 C34 118.3(3) . . ?
C28 C29 C34 118.5(3) . . ?
N7 C30 H30 118.1 . . ?
N7 C30 C31 123.8(3) . . ?
C31 C30 H30 118.1 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 117.4(3) . . ?
C32 C33 C36 122.4(3) . . ?
C34 C33 C36 120.2(3) . . ?
N7 C34 C29 118.0(3) . . ?
N7 C34 C33 122.8(2) . . ?
C33 C34 C29 119.2(3) . . ?
C28 C35 H35 119.5 . . ?
C36 C35 C28 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C33 C36 H36 119.8 . . ?
C35 C36 C33 120.5(3) . . ?
C35 C36 H36 119.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A N2 0.80(3) 2.28(3) 3.074(4) 179(5) 2_677 yes
N1 H1B O2 0.80(3) 2.17(4) 2.909(3) 155(5) . yes
O2 H2A N6 0.89(5) 2.44(5) 3.107(3) 133(4) . yes
O2 H2A N7 0.89(5) 2.14(5) 2.967(3) 154(4) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 S1 C1 N1 -169.0(3) . . . . ?
Sn1 S1 C1 N2 12.5(3) . . . . ?
Sn1 O1 C4 C3 34.6(4) . . . . ?
Sn1 O1 C4 C5 -149.22(19) . . . . ?
Sn1 N3 C2 C3 -5.4(4) . . . . ?
Sn1 N4 C13 C14 -166.1(2) . . . . ?
Sn1 N4 C17 C16 166.5(2) . . . . ?
Sn1 N4 C17 C22 -14.3(3) . . . . ?
Sn1 N5 C18 C19 168.1(2) . . . . ?
Sn1 N5 C22 C17 14.3(3) . . . . ?
Sn1 N5 C22 C21 -165.5(2) . . . . ?
O1 C4 C5 C6 -176.0(2) . . . . ?
N2 N3 C2 C3 175.9(3) . . . . ?
N3 N2 C1 S1 -2.2(4) . . . . ?
N3 N2 C1 N1 179.2(3) . . . . ?
N3 C2 C3 C4 -12.4(5) . . . . ?
N3 C2 C3 C8 171.8(3) . . . . ?
C1 N2 N3 Sn1 -13.1(3) . . . . ?
C1 N2 N3 C2 165.6(3) . . . . ?
C2 C3 C4 O1 -0.8(4) . . . . ?
C2 C3 C4 C5 -177.0(3) . . . . ?
C2 C3 C8 C7 177.3(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C3 C8 C7 1.4(4) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C6 C7 C8 C3 -0.4(4) . . . . ?
C8 C3 C4 O1 174.9(3) . . . . ?
C8 C3 C4 C5 -1.3(4) . . . . ?
N4 C13 C14 C15 1.0(5) . . . . ?
N4 C17 C22 N5 1.4(4) . . . . ?
N4 C17 C22 C21 -178.8(2) . . . . ?
N5 C18 C19 C20 -1.5(5) . . . . ?
C13 N4 C17 C16 -0.3(4) . . . . ?
C13 N4 C17 C22 178.9(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 C23 179.8(3) . . . . ?
C15 C16 C17 N4 0.1(4) . . . . ?
C15 C16 C17 C22 -179.1(3) . . . . ?
C15 C16 C23 C24 178.4(3) . . . . ?
C16 C17 C22 N5 -179.4(2) . . . . ?
C16 C17 C22 C21 0.4(4) . . . . ?
C16 C23 C24 C21 1.0(5) . . . . ?
C17 N4 C13 C14 -0.3(5) . . . . ?
C17 C16 C23 C24 -2.5(4) . . . . ?
C18 N5 C22 C17 -177.4(3) . . . . ?
C18 N5 C22 C21 2.8(4) . . . . ?
C18 C19 C20 C21 2.4(5) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C19 C20 C21 C24 179.4(3) . . . . ?
C20 C21 C22 N5 -1.9(4) . . . . ?
C20 C21 C22 C17 178.3(3) . . . . ?
C20 C21 C24 C23 -179.0(3) . . . . ?
C22 N5 C18 C19 -1.1(4) . . . . ?
C22 C21 C24 C23 1.2(4) . . . . ?
C23 C16 C17 N4 -179.1(3) . . . . ?
C23 C16 C17 C22 1.7(4) . . . . ?
C24 C21 C22 N5 177.9(3) . . . . ?
C24 C21 C22 C17 -1.9(4) . . . . ?
N6 C25 C26 C27 -1.2(5) . . . . ?
N6 C29 C34 N7 3.1(4) . . . . ?
N6 C29 C34 C33 -177.7(2) . . . . ?
N7 C30 C31 C32 -0.1(4) . . . . ?
C25 N6 C29 C28 1.6(4) . . . . ?
C25 N6 C29 C34 -178.3(2) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C26 C27 C28 C29 1.5(5) . . . . ?
C26 C27 C28 C35 -178.2(3) . . . . ?
C27 C28 C29 N6 -2.5(4) . . . . ?
C27 C28 C29 C34 177.4(3) . . . . ?
C27 C28 C35 C36 -179.1(3) . . . . ?
C28 C29 C34 N7 -176.8(2) . . . . ?
C28 C29 C34 C33 2.4(4) . . . . ?
C28 C35 C36 C33 1.2(5) . . . . ?
C29 N6 C25 C26 0.3(4) . . . . ?
C29 C28 C35 C36 1.1(5) . . . . ?
C30 N7 C34 C29 -179.9(2) . . . . ?
C30 N7 C34 C33 0.9(4) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C31 C32 C33 C36 -179.4(3) . . . . ?
C32 C33 C34 N7 -0.9(4) . . . . ?
C32 C33 C34 C29 179.9(2) . . . . ?
C32 C33 C36 C35 178.3(3) . . . . ?
C34 N7 C30 C31 -0.4(4) . . . . ?
C34 C33 C36 C35 -1.6(4) . . . . ?
C35 C28 C29 N6 177.3(3) . . . . ?
C35 C28 C29 C34 -2.8(4) . . . . ?
C36 C33 C34 N7 179.0(2) . . . . ?
C36 C33 C34 C29 -0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.808
_oxdiff_exptl_absorpt_empirical_full_min 0.667
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2241143'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_2                   
;
PROBLEM: D-H Bond Without Acceptor  N1       --H1A      .     Please Check 
RESPONSE: H1A was placed from the electron density-difference map.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H25 N5 O2 Sn, C H4 O'
_chemical_formula_sum            'C25 H29 N5 O3 Sn'
_chemical_formula_weight         566.22

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                   9.5849(2)
_cell_length_b                   11.1754(2)
_cell_length_c                   12.8127(3)
_cell_angle_alpha                106.3980(10)
_cell_angle_beta                 91.3010(10)
_cell_angle_gamma                112.7180(10)
_cell_volume                     1200.93(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9139
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      34.35
_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.993
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    1.101
_shelx_estimated_absorpt_T_min   0.408
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1999
_exptl_absorpt_correction_T_max  0.2711
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            74295
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         34.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10083
_reflns_number_gt                9767
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    
'SHELXT (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+0.2992P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10083
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0151
_refine_ls_wR_factor_ref         0.0416
_refine_ls_wR_factor_gt          0.0412
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.004
_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 0.53192(2) 0.27586(2) 0.75251(2) 0.01390(2) Uani 1 1 d . . . . .
O1 O 0.44261(7) 0.21138(7) 0.89504(5) 0.01801(10) Uani 1 1 d . . . . .
O2 O 0.72605(7) 0.35441(8) 0.67222(5) 0.02347(13) Uani 1 1 d . . . . .
N1 N 0.48013(9) 0.14853(8) 1.04305(6) 0.02043(13) Uani 1 1 d . . . . .
H1A H 0.5427(19) 0.1276(16) 1.0754(13) 0.034(4) Uiso 1 1 d . . . . .
H1B H 0.3841(18) 0.0977(15) 1.0344(12) 0.027(3) Uiso 1 1 d . . . . .
N2 N 0.68454(8) 0.23457(7) 0.95554(6) 0.01690(11) Uani 1 1 d . . . . .
N3 N 0.72814(8) 0.29352(7) 0.87279(6) 0.01505(11) Uani 1 1 d . . . . .
C1 C 0.53573(9) 0.19880(8) 0.96004(6) 0.01562(12) Uani 1 1 d . . . . .
C2 C 0.87466(9) 0.35248(8) 0.87538(6) 0.01557(12) Uani 1 1 d . . . . .
H2 H 0.937675 0.348807 0.931664 0.019 Uiso 1 1 calc R U . . .
C3 C 0.95148(8) 0.42335(8) 0.80081(6) 0.01469(12) Uani 1 1 d . . . . .
C4 C 0.87415(9) 0.42384(8) 0.70501(6) 0.01567(12) Uani 1 1 d . . . . .
C5 C 0.96330(9) 0.50031(9) 0.64120(7) 0.01825(13) Uani 1 1 d . . . . .
H5 H 0.914306 0.503717 0.577487 0.022 Uiso 1 1 calc R U . . .
C6 C 1.12059(10) 0.57055(9) 0.66922(7) 0.01992(14) Uani 1 1 d . . . . .
H6 H 1.177412 0.621117 0.624560 0.024 Uiso 1 1 calc R U . . .
C7 C 1.19666(9) 0.56795(9) 0.76229(7) 0.02039(14) Uani 1 1 d . . . . .
H7 H 1.304601 0.615529 0.781052 0.024 Uiso 1 1 calc R U . . .
C8 C 1.11122(9) 0.49447(9) 0.82659(7) 0.01775(13) Uani 1 1 d . . . . .
H8 H 1.162078 0.492078 0.889989 0.021 Uiso 1 1 calc R U . . .
C9 C 0.47635(10) 0.07141(9) 0.65073(7) 0.01967(14) Uani 1 1 d . . . . .
H9A H 0.384978 0.043023 0.596737 0.024 Uiso 1 1 calc R U . . .
H9B H 0.561867 0.071420 0.608825 0.024 Uiso 1 1 calc R U . . .
C10 C 0.44474(18) -0.03551(11) 0.70883(11) 0.0384(3) Uani 1 1 d . . . . .
H10A H 0.418671 -0.125308 0.654271 0.058 Uiso 1 1 calc R U . . .
H10B H 0.359146 -0.038247 0.749911 0.058 Uiso 1 1 calc R U . . .
H10C H 0.536016 -0.011981 0.759801 0.058 Uiso 1 1 calc R U . . .
C11 C 0.52984(11) 0.47142(9) 0.82536(8) 0.02278(16) Uani 1 1 d . . . . .
H11A H 0.519255 0.509750 0.766270 0.027 Uiso 1 1 calc R U . . .
H11B H 0.438979 0.459885 0.863364 0.027 Uiso 1 1 calc R U . . .
C12 C 0.67003(13) 0.57197(12) 0.90620(11) 0.0402(3) Uani 1 1 d . . . . .
H12A H 0.662332 0.659998 0.934415 0.060 Uiso 1 1 calc R U . . .
H12B H 0.760869 0.583982 0.869554 0.060 Uiso 1 1 calc R U . . .
H12C H 0.678403 0.537554 0.967398 0.060 Uiso 1 1 calc R U . . .
N4 N 0.22927(8) 0.19435(7) 0.71618(6) 0.01683(11) Uani 1 1 d . . . . .
N5 N 0.41223(8) 0.28670(8) 0.56909(6) 0.01796(12) Uani 1 1 d . . . . .
C13 C 0.13884(9) 0.14645(9) 0.78550(7) 0.01909(14) Uani 1 1 d . . . . .
H13 H 0.185110 0.144644 0.851070 0.023 Uiso 1 1 calc R U . . .
C14 C -0.02118(10) 0.09842(9) 0.76708(8) 0.02026(14) Uani 1 1 d . . . . .
H14 H -0.081314 0.063093 0.818102 0.024 Uiso 1 1 calc R U . . .
C15 C -0.08889(9) 0.10356(9) 0.67391(8) 0.02035(14) Uani 1 1 d . . . . .
H15 H -0.196842 0.072639 0.660018 0.024 Uiso 1 1 calc R U . . .
C16 C 0.00276(9) 0.15499(8) 0.59902(7) 0.01745(13) Uani 1 1 d . . . . .
C17 C 0.16241(9) 0.19810(8) 0.62300(7) 0.01564(12) Uani 1 1 d . . . . .
C18 C 0.49950(10) 0.32899(10) 0.49659(7) 0.02195(15) Uani 1 1 d . . . . .
H18 H 0.606660 0.356561 0.512701 0.026 Uiso 1 1 calc R U . . .
C19 C 0.44189(11) 0.33514(11) 0.39745(8) 0.02549(17) Uani 1 1 d . . . . .
H19 H 0.508707 0.365479 0.347796 0.031 Uiso 1 1 calc R U . . .
C20 C 0.28730(11) 0.29657(10) 0.37339(7) 0.02366(16) Uani 1 1 d . . . . .
H20 H 0.245890 0.300611 0.307043 0.028 Uiso 1 1 calc R U . . .
C21 C 0.19084(10) 0.25095(9) 0.44818(7) 0.01852(13) Uani 1 1 d . . . . .
C22 C 0.25877(9) 0.24728(8) 0.54572(7) 0.01618(12) Uani 1 1 d . . . . .
C23 C -0.06140(10) 0.16371(9) 0.50067(8) 0.02102(15) Uani 1 1 d . . . . .
H23 H -0.168544 0.137403 0.486369 0.025 Uiso 1 1 calc R U . . .
C24 C 0.02861(10) 0.20894(9) 0.42781(7) 0.02125(15) Uani 1 1 d . . . . .
H24 H -0.016242 0.212829 0.362645 0.026 Uiso 1 1 calc R U . . .
O3 O 0.82243(9) 0.07780(8) 1.00136(7) 0.02746(14) Uani 1 1 d . . . . .
H3 H 0.786(2) 0.1312(17) 0.9921(14) 0.039(4) Uiso 1 1 d . . . . .
C25 C 0.94316(17) 0.14799(14) 1.08890(13) 0.0448(3) Uani 1 1 d . . . . .
H25A H 0.967472 0.246042 1.110408 0.067 Uiso 1 1 calc R U . . .
H25B H 1.033246 0.132370 1.066114 0.067 Uiso 1 1 calc R U . . .
H25C H 0.913354 0.114732 1.151529 0.067 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 C11 2.1286(9) . ?
Sn1 C9 2.1333(9) . ?
Sn1 O2 2.1509(6) . ?
Sn1 O1 2.2191(6) . ?
Sn1 N3 2.3154(7) . ?
Sn1 N5 2.6456(7) . ?
Sn1 N4 2.6683(7) . ?
O1 C1 1.2804(10) . ?
O2 C4 1.3159(10) . ?
N1 C1 1.3648(11) . ?
N1 H1A 0.859(16) . ?
N1 H1B 0.859(16) . ?
N2 C1 1.3318(10) . ?
N2 N3 1.3910(10) . ?
N3 C2 1.2956(10) . ?
C2 C3 1.4460(11) . ?
C2 H2 0.9500 . ?
C3 C8 1.4050(11) . ?
C3 C4 1.4219(11) . ?
C4 C5 1.4110(11) . ?
C5 C6 1.3857(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.3967(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.3846(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.5188(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.5015(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N4 C13 1.3310(11) . ?
N4 C17 1.3608(10) . ?
N5 C18 1.3281(11) . ?
N5 C22 1.3609(10) . ?
C13 C14 1.4045(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.3718(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.4080(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.4120(11) . ?
C16 C23 1.4339(12) . ?
C17 C22 1.4465(11) . ?
C18 C19 1.4035(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.3737(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.4089(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.4142(11) . ?
C21 C24 1.4336(12) . ?
C23 C24 1.3555(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
O3 C25 1.3984(15) . ?
O3 H3 0.834(17) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
C11 Sn1 C9 163.37(3) . . ?
C11 Sn1 O2 93.50(4) . . ?
C9 Sn1 O2 91.63(3) . . ?
C11 Sn1 O1 90.65(3) . . ?
C9 Sn1 O1 93.31(3) . . ?
O2 Sn1 O1 148.16(2) . . ?
C11 Sn1 N3 99.29(3) . . ?
C9 Sn1 N3 97.22(3) . . ?
O2 Sn1 N3 78.86(2) . . ?
O1 Sn1 N3 69.32(2) . . ?
C11 Sn1 N5 84.86(3) . . ?
C9 Sn1 N5 81.05(3) . . ?
O2 Sn1 N5 75.95(2) . . ?
O1 Sn1 N5 135.88(2) . . ?
N3 Sn1 N5 154.68(2) . . ?
C11 Sn1 N4 83.30(3) . . ?
C9 Sn1 N4 82.34(3) . . ?
O2 Sn1 N4 138.19(2) . . ?
O1 Sn1 N4 73.64(2) . . ?
N3 Sn1 N4 142.88(2) . . ?
N5 Sn1 N4 62.24(2) . . ?
C1 O1 Sn1 116.80(5) . . ?
C4 O2 Sn1 134.62(5) . . ?
C1 N1 H1A 113.1(11) . . ?
C1 N1 H1B 117.9(10) . . ?
H1A N1 H1B 118.1(14) . . ?
C1 N2 N3 110.82(6) . . ?
C2 N3 N2 114.48(7) . . ?
C2 N3 Sn1 129.25(5) . . ?
N2 N3 Sn1 116.27(5) . . ?
O1 C1 N2 125.35(7) . . ?
O1 C1 N1 117.86(7) . . ?
N2 C1 N1 116.76(7) . . ?
N3 C2 C3 126.24(7) . . ?
N3 C2 H2 116.9 . . ?
C3 C2 H2 116.9 . . ?
C8 C3 C4 119.66(7) . . ?
C8 C3 C2 116.77(7) . . ?
C4 C3 C2 123.57(7) . . ?
O2 C4 C5 119.13(7) . . ?
O2 C4 C3 123.39(7) . . ?
C5 C4 C3 117.46(7) . . ?
C6 C5 C4 121.60(8) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 120.84(8) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 118.50(8) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C3 121.91(8) . . ?
C7 C8 H8 119.0 . . ?
C3 C8 H8 119.0 . . ?
C10 C9 Sn1 116.54(7) . . ?
C10 C9 H9A 108.2 . . ?
Sn1 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
Sn1 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Sn1 114.14(7) . . ?
C12 C11 H11A 108.7 . . ?
Sn1 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
Sn1 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N4 C17 117.89(7) . . ?
C13 N4 Sn1 122.18(5) . . ?
C17 N4 Sn1 119.92(5) . . ?
C18 N5 C22 118.07(7) . . ?
C18 N5 Sn1 121.13(6) . . ?
C22 N5 Sn1 120.79(5) . . ?
N4 C13 C14 123.64(8) . . ?
N4 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 118.65(8) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 119.53(8) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 117.92(8) . . ?
C15 C16 C23 122.04(8) . . ?
C17 C16 C23 120.04(8) . . ?
N4 C17 C16 122.35(7) . . ?
N4 C17 C22 118.59(7) . . ?
C16 C17 C22 119.06(7) . . ?
N5 C18 C19 123.51(8) . . ?
N5 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 118.92(8) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 119.28(8) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 117.92(8) . . ?
C20 C21 C24 122.02(8) . . ?
C22 C21 C24 120.05(8) . . ?
N5 C22 C21 122.29(8) . . ?
N5 C22 C17 118.46(7) . . ?
C21 C22 C17 119.24(7) . . ?
C24 C23 C16 120.96(8) . . ?
C24 C23 H23 119.5 . . ?
C16 C23 H23 119.5 . . ?
C23 C24 C21 120.61(8) . . ?
C23 C24 H24 119.7 . . ?
C21 C24 H24 119.7 . . ?
C25 O3 H3 109.2(12) . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C1 N2 N3 C2 168.52(7) . . . . ?
C1 N2 N3 Sn1 -10.63(8) . . . . ?
Sn1 O1 C1 N2 7.36(11) . . . . ?
Sn1 O1 C1 N1 -174.73(6) . . . . ?
N3 N2 C1 O1 2.48(12) . . . . ?
N3 N2 C1 N1 -175.45(7) . . . . ?
N2 N3 C2 C3 -178.98(7) . . . . ?
Sn1 N3 C2 C3 0.04(12) . . . . ?
N3 C2 C3 C8 172.33(8) . . . . ?
N3 C2 C3 C4 -7.76(13) . . . . ?
Sn1 O2 C4 C5 -157.63(7) . . . . ?
Sn1 O2 C4 C3 24.18(13) . . . . ?
C8 C3 C4 O2 176.54(8) . . . . ?
C2 C3 C4 O2 -3.37(13) . . . . ?
C8 C3 C4 C5 -1.69(11) . . . . ?
C2 C3 C4 C5 178.41(8) . . . . ?
O2 C4 C5 C6 -177.19(8) . . . . ?
C3 C4 C5 C6 1.11(12) . . . . ?
C4 C5 C6 C7 0.00(14) . . . . ?
C5 C6 C7 C8 -0.53(14) . . . . ?
C6 C7 C8 C3 -0.08(13) . . . . ?
C4 C3 C8 C7 1.21(12) . . . . ?
C2 C3 C8 C7 -178.87(8) . . . . ?
C17 N4 C13 C14 0.73(13) . . . . ?
Sn1 N4 C13 C14 -177.77(6) . . . . ?
N4 C13 C14 C15 -1.51(14) . . . . ?
C13 C14 C15 C16 0.71(13) . . . . ?
C14 C15 C16 C17 0.72(12) . . . . ?
C14 C15 C16 C23 -179.58(8) . . . . ?
C13 N4 C17 C16 0.84(12) . . . . ?
Sn1 N4 C17 C16 179.36(6) . . . . ?
C13 N4 C17 C22 -178.77(8) . . . . ?
Sn1 N4 C17 C22 -0.24(10) . . . . ?
C15 C16 C17 N4 -1.55(12) . . . . ?
C23 C16 C17 N4 178.74(8) . . . . ?
C15 C16 C17 C22 178.05(7) . . . . ?
C23 C16 C17 C22 -1.66(12) . . . . ?
C22 N5 C18 C19 0.01(14) . . . . ?
Sn1 N5 C18 C19 179.17(8) . . . . ?
N5 C18 C19 C20 0.47(16) . . . . ?
C18 C19 C20 C21 -0.52(15) . . . . ?
C19 C20 C21 C22 0.12(14) . . . . ?
C19 C20 C21 C24 -179.83(9) . . . . ?
C18 N5 C22 C21 -0.43(13) . . . . ?
Sn1 N5 C22 C21 -179.60(6) . . . . ?
C18 N5 C22 C17 178.60(8) . . . . ?
Sn1 N5 C22 C17 -0.57(10) . . . . ?
C20 C21 C22 N5 0.38(13) . . . . ?
C24 C21 C22 N5 -179.68(8) . . . . ?
C20 C21 C22 C17 -178.65(8) . . . . ?
C24 C21 C22 C17 1.30(12) . . . . ?
N4 C17 C22 N5 0.53(11) . . . . ?
C16 C17 C22 N5 -179.09(7) . . . . ?
N4 C17 C22 C21 179.60(7) . . . . ?
C16 C17 C22 C21 -0.02(12) . . . . ?
C15 C16 C23 C24 -177.57(8) . . . . ?
C17 C16 C23 C24 2.12(13) . . . . ?
C16 C23 C24 C21 -0.83(13) . . . . ?
C20 C21 C24 C23 179.06(9) . . . . ?
C22 C21 C24 C23 -0.89(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1B O3 0.859(16) 2.104(15) 2.9289(11) 160.7(13) 2_657 yes
O3 H3 N2 0.834(17) 1.908(17) 2.7377(10) 172.8(17) . yes

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.056

